#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mel s ARG 3 N 0.00 2.26 -0.00 4.33 0.52 -1.26 -1.04 118.95 123.77 3mel s ARG 3 Ca 0.00 -0.90 0.08 0.00 -0.52 0.00 0.00 55.73 54.40 3mel s ARG 3 Cb 0.00 -2.05 -0.02 0.00 0.52 0.00 0.00 34.95 33.40 3mel s ARG 3 CO 0.00 0.46 -0.25 0.08 0.02 0.00 0.00 175.30 175.61 3mel s VAL 4 N -0.38 2.01 -0.20 3.52 1.01 -0.83 0.35 120.40 125.88 3mel s VAL 4 Ca 0.03 -1.15 -0.02 0.00 0.00 0.00 0.00 61.98 60.84 3mel s VAL 4 Cb -0.12 -1.68 -0.00 0.00 0.00 0.00 0.00 36.38 34.58 3mel s VAL 4 CO 0.01 0.50 -0.10 -0.22 0.00 0.00 0.00 175.10 175.29 3mel s LEU 5 N -0.76 2.66 -0.12 3.92 2.96 -0.81 -0.70 118.68 125.83 3mel s LEU 5 Ca 0.10 -0.45 -0.03 0.00 -0.22 0.00 0.00 54.13 53.53 3mel s LEU 5 Cb -0.10 -1.65 -0.03 0.00 0.50 0.00 0.00 46.19 44.91 3mel s LEU 5 CO -0.00 0.01 0.00 -0.76 -1.32 0.00 0.00 176.35 174.28 3mel s LEU 6 N 1.26 3.53 -0.21 -0.68 1.02 0.10 -0.70 118.68 123.01 3mel s LEU 6 Ca 0.03 0.07 0.01 0.00 0.02 0.00 0.00 54.13 54.26 3mel s LEU 6 Cb -0.14 -1.83 0.04 0.00 0.02 0.00 0.00 46.19 44.28 3mel s LEU 6 CO -0.05 0.30 -0.11 -0.69 0.02 0.00 0.00 176.35 175.82 3mel s VAL 7 N -0.39 1.80 0.00 -1.59 1.01 -0.32 -0.58 120.40 120.33 3mel s VAL 7 Ca 0.07 -1.13 0.00 0.00 0.00 0.00 0.00 61.98 60.92 3mel s VAL 7 Cb -0.12 -1.85 0.00 0.00 0.00 0.00 0.00 36.38 34.41 3mel s VAL 7 CO 0.02 0.17 0.00 0.00 0.00 0.00 0.00 175.10 175.29 3mel n ALA 8 N 4.63 0.00 1.08 5.51 0.00 0.56 -0.33 120.51 131.96 3mel n ALA 8 Ca -0.15 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.41 3mel n ALA 8 Cb 0.46 0.00 0.16 0.00 0.00 0.00 0.00 19.45 20.07 3mel n ALA 8 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3mel n GLY 9 N 5.00 0.79 3.44 0.00 0.00 -1.20 -3.30 105.19 109.92 3mel n GLY 9 Ca 0.00 -0.65 -0.29 0.00 0.00 0.00 0.00 46.02 45.08 3mel n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3mel n GLY 10 N 1.33 -2.15 3.70 -0.02 0.00 0.73 -4.70 105.19 104.07 3mel n GLY 10 Ca 0.15 -1.15 -0.42 0.00 0.00 0.00 0.00 46.02 44.60 3mel n GLY 10 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3mel s ASN 11 N -2.32 6.82 0.25 1.61 2.47 -1.26 -4.89 114.94 117.61 3mel s ASN 11 Ca 0.67 2.24 -0.05 0.00 0.42 0.00 0.00 52.86 56.14 3mel s ASN 11 Cb -0.24 -2.57 0.48 0.00 -1.45 0.00 0.00 41.25 37.46 3mel s ASN 11 CO 0.66 -0.70 1.65 -0.65 -3.72 0.00 0.00 177.10 174.33 3mel h PRO 12 N 7.43 0.15 -1.42 0.43 0.11 -1.96 -1.21 132.00 135.54 3mel h PRO 12 Ca -0.40 -0.01 0.42 0.00 0.11 0.00 0.00 66.00 66.12 3mel h PRO 12 Cb 1.19 -0.03 -0.07 0.00 0.11 0.00 0.00 31.00 32.21 3mel h PRO 12 CO 0.89 0.10 1.01 0.43 -0.21 0.00 0.00 178.00 180.22 3mel n SER 13 N -5.29 0.02 -1.18 -2.05 7.64 -1.26 0.15 113.62 111.65 3mel n SER 13 Ca 0.15 0.78 0.12 0.00 1.01 0.00 0.00 58.87 60.93 3mel n SER 13 Cb 0.50 -0.39 0.23 0.00 -1.01 0.00 0.00 64.21 63.54 3mel n SER 13 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 3mel n ASP 14 N -3.54 3.54 -4.67 6.43 8.00 -0.45 -4.89 116.55 120.96 3mel n ASP 14 Ca 0.33 -1.99 -0.31 0.00 0.71 0.00 0.00 54.79 53.53 3mel n ASP 14 Cb 1.47 -0.29 0.17 0.00 -0.02 0.00 0.00 41.12 42.45 3mel n ASP 14 CO 0.00 0.00 0.00 0.26 -0.39 0.00 0.00 177.20 177.07 3mel s TRP 15 N -1.39 1.61 0.97 1.24 0.51 0.39 0.11 118.94 122.38 3mel s TRP 15 Ca 0.40 1.77 -0.15 0.00 -2.12 0.00 0.00 56.10 56.00 3mel s TRP 15 Cb 0.23 -3.33 0.18 0.00 -0.81 0.00 0.00 33.47 29.74 3mel s TRP 15 CO 0.32 -2.85 1.21 -2.14 -0.51 0.00 0.00 176.95 172.98 3mel s PRO 16 N -4.65 0.60 0.33 4.98 0.02 -1.26 -3.36 135.00 131.67 3mel s PRO 16 Ca 0.67 -0.08 -0.28 0.00 0.02 0.00 0.00 61.00 61.32 3mel s PRO 16 Cb -0.23 -1.81 -0.10 0.00 0.02 0.00 0.00 34.50 32.38 3mel s PRO 16 CO 0.58 -2.49 1.29 0.99 -0.33 0.00 0.00 177.00 177.04 3mel s THR 17 N -3.51 2.78 0.00 0.99 2.01 -1.26 -4.96 115.64 111.69 3mel s THR 17 Ca 0.69 0.78 -0.00 0.00 0.31 0.00 0.00 61.69 63.47 3mel s THR 17 Cb -0.09 -3.49 -0.00 0.00 0.01 0.00 0.00 72.50 68.93 3mel s THR 17 CO 0.53 0.18 0.00 -0.51 -0.69 0.00 0.00 174.62 174.13 3mel s ILE 18 N -1.16 0.02 -0.23 1.82 2.07 -1.26 -5.14 121.20 117.32 3mel s ILE 18 Ca 0.49 -0.13 -0.04 0.00 -1.41 0.00 0.00 60.65 59.56 3mel s ILE 18 Cb -0.39 -0.05 -0.01 0.00 0.13 0.00 0.00 42.46 42.14 3mel s ILE 18 CO 0.51 -0.07 -0.03 -1.61 -1.91 0.00 0.00 174.94 171.83 3mel s GLU 19 N -0.21 3.35 0.03 3.50 8.01 -1.26 -5.04 118.70 127.08 3mel s GLU 19 Ca -0.02 -0.65 -0.07 0.00 0.01 0.00 0.00 54.97 54.24 3mel s GLU 19 Cb -0.01 -3.04 -0.02 0.00 -4.31 0.00 0.00 34.13 26.74 3mel s GLU 19 CO -0.00 -0.22 1.11 -1.35 0.01 0.00 0.00 175.26 174.81 3mel h PRO 20 N 8.12 -0.02 0.00 0.39 0.11 -2.01 -2.88 132.00 135.71 3mel h PRO 20 Ca -0.40 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.71 3mel h PRO 20 Cb 1.16 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.27 3mel h PRO 20 CO 0.60 -0.02 0.00 0.00 -0.21 0.00 0.00 178.00 178.37 3mel n ALA 21 N -2.97 0.00 0.45 -0.75 0.00 -1.26 0.84 120.51 116.81 3mel n ALA 21 Ca 0.00 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.57 3mel n ALA 21 Cb 0.06 0.00 0.42 0.00 0.00 0.00 0.00 19.45 19.93 3mel n ALA 21 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 3mel h THR 22 N 0.00 0.00 -2.99 0.00 1.35 -1.93 -3.45 112.91 105.89 3mel h THR 22 Ca 0.00 -0.51 -0.63 0.00 -0.55 0.00 0.00 66.41 64.73 3mel h THR 22 Cb 0.00 1.43 -0.08 0.00 -1.73 0.00 0.00 68.15 67.77 3mel h THR 22 CO 0.00 0.00 -0.39 -0.31 -0.25 0.00 0.00 175.52 174.57 3mel s TYR 23 N -3.25 3.56 -1.50 4.73 2.02 0.25 -4.28 117.35 118.87 3mel s TYR 23 Ca 0.07 0.60 0.23 0.00 -0.37 0.00 0.00 57.07 57.60 3mel s TYR 23 Cb 0.10 -2.15 0.17 0.00 -0.40 0.00 0.00 41.96 39.68 3mel s TYR 23 CO 0.55 0.51 1.19 -0.25 -1.57 0.00 0.00 175.55 175.98 3mel n ASP 24 N 2.63 1.26 -3.53 2.29 8.00 0.16 -4.93 116.55 122.42 3mel n ASP 24 Ca -0.16 -1.02 -0.00 0.00 0.71 0.00 0.00 54.79 54.32 3mel n ASP 24 Cb 0.53 0.52 -0.05 0.00 -0.02 0.00 0.00 41.12 42.10 3mel n ASP 24 CO 0.00 0.00 0.00 -0.47 -0.39 0.00 0.00 177.20 176.34 3mel s TYR 25 N -2.73 -0.58 -0.29 1.24 5.04 -1.25 -5.04 117.35 113.73 3mel s TYR 25 Ca 0.15 1.09 -0.05 0.00 -2.44 0.00 0.00 57.07 55.83 3mel s TYR 25 Cb 0.18 0.35 0.03 0.00 0.35 0.00 0.00 41.96 42.86 3mel s TYR 25 CO 0.67 -0.29 0.04 -0.06 -1.34 0.00 0.00 175.55 174.57 3mel s PHE 26 N 1.83 3.17 -0.28 4.97 0.08 -1.26 -1.93 117.98 124.56 3mel s PHE 26 Ca -0.06 -1.36 -0.08 0.00 0.12 0.00 0.00 56.93 55.55 3mel s PHE 26 Cb -0.05 -2.18 -0.02 0.00 -0.57 0.00 0.00 43.02 40.20 3mel s PHE 26 CO -0.16 -0.68 0.11 0.08 -0.10 0.00 0.00 175.22 174.47 3mel s VAL 27 N 1.40 4.52 -0.18 -0.44 1.01 0.13 -0.74 120.40 126.09 3mel s VAL 27 Ca -0.00 -0.23 -0.12 0.00 0.00 0.00 0.00 61.98 61.63 3mel s VAL 27 Cb -0.18 -3.19 -0.05 0.00 0.00 0.00 0.00 36.38 32.96 3mel s VAL 27 CO 0.00 0.23 0.22 -0.83 0.00 0.00 0.00 175.10 174.72 3mel s GLY 28 N 1.63 2.13 -0.37 4.51 0.00 0.22 -1.17 107.32 114.26 3mel s GLY 28 Ca 0.06 -0.56 -0.08 0.00 0.00 0.00 0.00 44.72 44.13 3mel s GLY 28 CO 0.05 0.31 0.18 -0.42 0.00 0.00 0.00 173.10 173.22 3mel s ILE 29 N 0.44 4.09 0.00 0.90 1.01 0.55 -0.85 121.20 127.34 3mel s ILE 29 Ca 0.13 -1.17 0.00 0.00 0.00 0.00 0.00 60.65 59.61 3mel s ILE 29 Cb -0.12 -3.38 0.00 0.00 0.01 0.00 0.00 42.46 38.97 3mel s ILE 29 CO 0.01 -0.30 0.00 -0.67 0.00 0.00 0.00 174.94 173.98 3mel n ASP 30 N 4.88 0.00 0.26 3.58 2.03 0.64 -0.85 116.55 127.09 3mel n ASP 30 Ca -0.11 0.00 0.15 0.00 0.52 0.00 0.00 54.79 55.35 3mel n ASP 30 Cb 0.44 0.00 0.54 0.00 -0.72 0.00 0.00 41.12 41.38 3mel n ASP 30 CO 0.00 0.00 0.00 -0.09 -1.92 0.00 0.00 177.20 175.19 3mel h ARG 31 N 0.00 0.00 0.00 -0.67 2.43 -1.90 -1.97 114.38 112.26 3mel h ARG 31 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3mel h ARG 31 Cb 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 3mel h ARG 31 CO 0.00 0.01 0.00 0.78 -1.51 0.00 0.00 179.97 179.25 3mel h GLY 32 N 2.57 0.00 0.96 2.80 0.00 -0.98 -0.75 103.07 107.67 3mel h GLY 32 Ca -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.31 3mel h GLY 32 CO 0.00 0.00 0.20 0.00 0.00 0.00 0.00 176.54 176.74 3mel h LEU 34 N 0.56 0.65 -1.71 0.00 3.38 -1.32 -2.71 115.31 114.17 3mel h LEU 34 Ca 0.15 -0.24 -0.02 0.00 0.09 0.00 0.00 57.88 57.86 3mel h LEU 34 Cb 0.14 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 3mel h LEU 34 CO -0.02 0.89 -0.10 0.45 0.09 0.00 0.00 178.44 179.75 3mel h HIS 35 N 0.56 0.00 0.14 1.13 3.86 -1.40 -0.33 115.15 119.11 3mel h HIS 35 Ca 0.08 0.00 -0.28 0.00 -1.16 0.00 0.00 60.37 59.00 3mel h HIS 35 Cb 0.73 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.21 3mel h HIS 35 CO 0.03 0.10 -1.28 -0.07 0.86 0.00 0.00 177.93 177.58 3mel h LEU 36 N 0.00 0.47 -0.23 2.43 3.38 -1.16 -3.21 115.31 116.99 3mel h LEU 36 Ca -0.00 -0.50 -0.17 0.00 0.09 0.00 0.00 57.88 57.30 3mel h LEU 36 Cb 0.45 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.03 3mel h LEU 36 CO 0.01 1.40 -0.79 -0.07 0.09 0.00 0.00 178.44 179.08 3mel h LEU 37 N 0.08 0.00 0.00 1.67 3.38 -1.12 0.15 115.31 119.48 3mel h LEU 37 Ca -0.15 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.78 3mel h LEU 37 Cb 2.00 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.74 3mel h LEU 37 CO 0.21 0.79 -0.42 1.05 0.09 0.00 0.00 178.44 180.16 3mel h GLU 38 N 0.00 0.00 -0.85 1.13 4.11 -1.22 -2.91 114.58 114.84 3mel h GLU 38 Ca -0.01 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 59.28 3mel h GLU 38 Cb 1.50 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 30.66 3mel h GLU 38 CO 0.10 0.16 0.18 0.00 0.07 0.00 0.00 179.01 179.53 3mel n ALA 39 N -2.17 3.88 -2.20 1.06 0.00 -1.21 -4.89 120.51 114.98 3mel n ALA 39 Ca 0.02 -1.51 -0.16 0.00 0.00 0.00 0.00 53.44 51.78 3mel n ALA 39 Cb 0.62 -1.17 -0.02 0.00 0.00 0.00 0.00 19.45 18.87 3mel n ALA 39 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 3mel n ASP 40 N -0.01 -4.67 -4.96 0.00 -0.08 -1.10 -4.96 116.55 100.76 3mel n ASP 40 Ca 0.27 0.17 -0.22 0.00 -1.51 0.00 0.00 54.79 53.50 3mel n ASP 40 Cb 1.04 -4.00 -0.01 0.00 2.34 0.00 0.00 41.12 40.49 3mel n ASP 40 CO 0.00 0.00 0.00 -0.76 0.12 0.00 0.00 177.20 176.56 3mel s LEU 41 N -5.42 4.08 0.60 -2.67 1.43 0.53 -5.02 118.68 112.21 3mel s LEU 41 Ca 0.00 0.20 -0.17 0.00 -1.03 0.00 0.00 54.13 53.13 3mel s LEU 41 Cb 0.00 -3.04 -0.03 0.00 0.03 0.00 0.00 46.19 43.14 3mel s LEU 41 CO 0.00 -0.27 1.09 -2.84 0.23 0.00 0.00 176.35 174.56 3mel s PRO 42 N -4.19 3.18 -0.24 1.29 0.02 -1.26 -4.28 135.00 129.51 3mel s PRO 42 Ca 0.39 1.37 -0.01 0.00 0.02 0.00 0.00 61.00 62.77 3mel s PRO 42 Cb -0.09 -2.00 0.07 0.00 0.02 0.00 0.00 34.50 32.49 3mel s PRO 42 CO 0.33 -0.95 0.02 -1.17 -0.33 0.00 0.00 177.00 174.91 3mel s LEU 43 N -4.39 1.97 -0.10 -5.54 2.96 -1.26 -4.76 118.68 107.55 3mel s LEU 43 Ca 0.67 -1.17 0.06 0.00 -0.22 0.00 0.00 54.13 53.47 3mel s LEU 43 Cb -0.19 -0.87 -0.10 0.00 0.50 0.00 0.00 46.19 45.52 3mel s LEU 43 CO 0.35 -0.31 -0.01 0.00 -1.32 0.00 0.00 176.35 175.06 3mel n GLN 44 N 4.86 1.87 -3.98 1.98 6.02 0.08 -3.38 117.38 124.83 3mel n GLN 44 Ca -0.08 0.02 -0.29 0.00 -0.01 0.00 0.00 57.00 56.64 3mel n GLN 44 Cb 0.45 -1.24 -0.17 0.00 1.02 0.00 0.00 30.24 30.30 3mel n GLN 44 CO 0.00 0.00 0.00 -1.17 -1.01 0.00 0.00 177.06 174.88 3mel s LEU 45 N -4.97 1.52 -0.24 1.08 2.96 -0.82 -0.92 118.68 117.29 3mel s LEU 45 Ca -0.08 -0.42 -0.05 0.00 -0.22 0.00 0.00 54.13 53.36 3mel s LEU 45 Cb 0.03 -1.07 -0.00 0.00 0.50 0.00 0.00 46.19 45.65 3mel s LEU 45 CO 0.35 -0.08 -0.00 0.00 -1.32 0.00 0.00 176.35 175.30 3mel s ALA 46 N 1.56 2.90 -0.02 5.97 0.00 -0.11 0.70 121.76 132.76 3mel s ALA 46 Ca 0.05 -1.25 0.06 0.00 0.00 0.00 0.00 51.96 50.82 3mel s ALA 46 Cb -0.13 -1.85 -0.01 0.00 0.00 0.00 0.00 23.12 21.13 3mel s ALA 46 CO -0.10 -0.58 -0.21 0.08 0.00 0.00 0.00 175.76 174.95 3mel s VAL 47 N 1.49 1.68 0.00 0.00 1.01 -0.03 0.41 120.40 124.95 3mel s VAL 47 Ca 0.05 -0.90 0.00 0.00 0.00 0.00 0.00 61.98 61.13 3mel s VAL 47 Cb -0.15 -1.40 0.00 0.00 0.00 0.00 0.00 36.38 34.83 3mel s VAL 47 CO -0.01 0.47 0.00 0.61 0.00 0.00 0.00 175.10 176.17 3mel n GLY 48 N 2.62 1.07 0.11 4.51 0.00 -0.52 -0.26 105.19 112.72 3mel n GLY 48 Ca -0.16 -1.83 0.12 0.00 0.00 0.00 0.00 46.02 44.15 3mel n GLY 48 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 3mel h ASP 49 N 0.00 0.00 -6.16 1.61 3.04 -1.86 -1.39 116.42 111.66 3mel h ASP 49 Ca 0.00 -0.09 -0.46 0.00 -3.24 0.00 0.00 57.03 53.24 3mel h ASP 49 Cb 0.00 0.00 -0.02 0.00 -1.04 0.00 0.00 39.33 38.27 3mel h ASP 49 CO 0.00 0.04 -0.74 0.49 -2.04 0.00 0.00 179.24 177.00 3mel n PHE 50 N -2.49 -2.33 0.08 4.15 3.72 -1.26 -4.83 117.46 114.51 3mel n PHE 50 Ca 0.02 0.88 -0.09 0.00 -0.05 0.00 0.00 57.45 58.21 3mel n PHE 50 Cb 0.50 -4.03 -0.00 0.00 -0.94 0.00 0.00 39.48 35.00 3mel n PHE 50 CO 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 176.76 177.09 3mel h ASP 51 N -2.07 0.30 -0.09 4.37 2.03 -1.97 -3.24 116.42 115.75 3mel h ASP 51 Ca -0.57 -0.23 0.00 0.00 -0.73 0.00 0.00 57.03 55.50 3mel h ASP 51 Cb 1.37 -0.09 0.00 0.00 -0.83 0.00 0.00 39.33 39.78 3mel h ASP 51 CO 0.65 1.02 0.00 -1.54 -1.03 0.00 0.00 179.24 178.35 3mel n SER 52 N -3.69 0.93 -4.61 4.15 3.41 -1.26 -4.85 113.62 107.70 3mel n SER 52 Ca -0.04 -2.05 -0.31 0.00 -0.26 0.00 0.00 58.87 56.21 3mel n SER 52 Cb 0.79 -0.23 -0.10 0.00 -0.26 0.00 0.00 64.21 64.41 3mel n SER 52 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3mel s LEU 53 N -0.77 3.20 0.40 1.04 1.02 -1.22 -5.03 118.68 117.31 3mel s LEU 53 Ca 0.07 -0.20 -0.20 0.00 0.02 0.00 0.00 54.13 53.82 3mel s LEU 53 Cb 0.04 -1.89 -0.10 0.00 0.02 0.00 0.00 46.19 44.26 3mel s LEU 53 CO 0.04 0.24 0.89 -0.94 0.02 0.00 0.00 176.35 176.60 3mel s SER 54 N -1.73 6.91 0.14 2.29 1.04 -1.26 -4.85 113.70 116.24 3mel s SER 54 Ca 0.19 1.58 0.05 0.00 0.48 0.00 0.00 55.95 58.26 3mel s SER 54 Cb -0.11 -2.50 0.27 0.00 0.10 0.00 0.00 66.02 63.78 3mel s SER 54 CO 0.11 -0.30 0.96 0.54 0.98 0.00 0.00 173.24 175.52 3mel n ARG 55 N -0.51 0.03 -0.06 4.02 1.74 -1.26 0.28 116.66 120.90 3mel n ARG 55 Ca 0.06 0.39 -0.16 0.00 -0.77 0.00 0.00 57.85 57.37 3mel n ARG 55 Cb 0.54 -1.91 -0.14 0.00 -1.02 0.00 0.00 32.46 29.93 3mel n ARG 55 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 3mel n GLU 56 N -1.59 0.69 0.07 5.56 2.13 -1.26 -3.29 120.64 122.95 3mel n GLU 56 Ca -0.00 0.18 -0.10 0.00 0.66 0.00 0.00 57.16 57.90 3mel n GLU 56 Cb 0.30 -1.63 0.00 0.00 0.27 0.00 0.00 31.44 30.38 3mel n GLU 56 CO 0.00 0.00 0.00 0.93 -0.41 0.00 0.00 177.13 177.65 3mel h GLU 57 N 0.02 0.33 -0.16 5.31 5.08 -0.53 -2.78 114.58 121.85 3mel h GLU 57 Ca -0.47 -0.32 -0.01 0.00 -1.00 0.00 0.00 59.36 57.56 3mel h GLU 57 Cb 2.03 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 31.36 3mel h GLU 57 CO 0.02 0.99 0.04 -0.92 -1.00 0.00 0.00 179.01 178.14 3mel h TYR 58 N 0.20 0.26 -0.75 4.33 3.20 -1.51 -1.40 116.97 121.30 3mel h TYR 58 Ca -0.05 -0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.79 3mel h TYR 58 Cb 1.43 -0.07 -0.04 0.00 1.54 0.00 0.00 36.73 39.59 3mel h TYR 58 CO 0.04 0.39 0.46 1.25 -1.64 0.00 0.00 178.16 178.66 3mel h HIS 59 N 0.06 0.97 -0.69 -3.82 2.76 -1.56 0.20 115.15 113.07 3mel h HIS 59 Ca 0.05 0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.19 3mel h HIS 59 Cb 0.25 -0.32 -0.03 0.00 1.55 0.00 0.00 27.41 28.86 3mel h HIS 59 CO 0.01 0.64 0.29 0.35 -1.30 0.00 0.00 177.93 177.92 3mel h PHE 60 N 1.02 1.03 -0.02 5.26 3.57 -1.30 -1.15 116.94 125.35 3mel h PHE 60 Ca 0.27 -0.07 -0.10 0.00 3.53 0.00 0.00 57.97 61.60 3mel h PHE 60 Cb -0.06 -0.31 -0.01 0.00 2.79 0.00 0.00 35.95 38.36 3mel h PHE 60 CO 0.00 0.79 -0.44 0.28 -2.23 0.00 0.00 178.31 176.71 3mel h VAL 61 N 0.98 1.32 -0.03 1.41 2.07 -0.15 -2.46 116.25 119.39 3mel h VAL 61 Ca 0.23 -1.53 -0.17 0.00 0.82 0.00 0.00 66.70 66.05 3mel h VAL 61 Cb 0.18 1.80 -0.01 0.00 -1.52 0.00 0.00 31.29 31.74 3mel h VAL 61 CO -0.02 0.44 -0.74 -0.61 0.02 0.00 0.00 177.57 176.66 3mel h GLN 62 N 0.04 0.19 0.00 1.57 4.15 -0.23 -2.35 115.11 118.49 3mel h GLN 62 Ca 0.00 -0.17 -0.13 0.00 0.77 0.00 0.00 58.65 59.12 3mel h GLN 62 Cb 0.80 0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.51 3mel h GLN 62 CO 0.06 0.84 -0.89 0.93 -1.93 0.00 0.00 178.83 177.84 3mel h GLU 63 N 0.12 0.00 0.07 1.69 4.39 -1.14 -3.39 114.58 116.32 3mel h GLU 63 Ca -0.02 0.00 -0.36 0.00 0.34 0.00 0.00 59.36 59.31 3mel h GLU 63 Cb 1.31 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.92 3mel h GLU 63 CO 0.11 0.43 -2.06 2.41 -1.16 0.00 0.00 179.01 178.74 3mel n THR 64 N -3.09 1.67 -2.04 1.13 -1.04 -0.94 -4.93 114.28 105.04 3mel n THR 64 Ca -0.03 -0.54 -0.36 0.00 -2.04 0.00 0.00 64.05 61.08 3mel n THR 64 Cb 0.78 -1.70 0.03 0.00 -1.82 0.00 0.00 70.33 67.62 3mel n THR 64 CO 0.00 0.00 0.00 0.28 -0.64 0.00 0.00 175.07 174.71 3mel s THR 65 N -2.52 2.70 -0.11 12.58 -1.32 -0.89 -4.86 115.64 121.22 3mel s THR 65 Ca -0.27 0.43 -0.25 0.00 -1.21 0.00 0.00 61.69 60.38 3mel s THR 65 Cb 0.08 -3.17 -0.22 0.00 -1.51 0.00 0.00 72.50 67.68 3mel s THR 65 CO 0.69 -0.10 0.79 1.05 -2.21 0.00 0.00 174.62 174.85 3mel h GLU 66 N 0.91 -0.02 -5.09 7.08 4.11 -1.60 -3.45 114.58 116.51 3mel h GLU 66 Ca -0.50 0.00 -0.65 0.00 0.07 0.00 0.00 59.36 58.28 3mel h GLU 66 Cb 1.29 0.00 -0.24 0.00 0.50 0.00 0.00 28.75 30.31 3mel h GLU 66 CO 0.55 0.77 -0.68 0.99 0.07 0.00 0.00 179.01 180.72 3mel s THR 67 N -2.59 3.81 -0.22 -1.06 2.01 -0.09 -5.05 115.64 112.46 3mel s THR 67 Ca -0.16 -0.36 -0.09 0.00 0.31 0.00 0.00 61.69 61.39 3mel s THR 67 Cb -0.02 -2.73 -0.04 0.00 0.01 0.00 0.00 72.50 69.72 3mel s THR 67 CO 0.61 0.43 0.10 -0.22 -0.69 0.00 0.00 174.62 174.85 3mel s LEU 68 N 1.11 3.88 -0.47 4.42 2.96 -1.26 -0.93 118.68 128.38 3mel s LEU 68 Ca 0.02 0.05 0.04 0.00 -0.22 0.00 0.00 54.13 54.02 3mel s LEU 68 Cb -0.14 -2.01 0.12 0.00 0.50 0.00 0.00 46.19 44.65 3mel s LEU 68 CO 0.01 0.10 0.21 -0.63 -1.32 0.00 0.00 176.35 174.72 3mel s ILE 69 N 0.83 2.33 -0.40 6.68 1.01 0.17 -4.96 121.20 126.85 3mel s ILE 69 Ca 0.05 -3.00 -0.18 0.00 0.00 0.00 0.00 60.65 57.52 3mel s ILE 69 Cb -0.13 -2.64 0.01 0.00 0.01 0.00 0.00 42.46 39.71 3mel s ILE 69 CO 0.02 -0.77 0.51 -1.58 0.00 0.00 0.00 174.94 173.12 3mel s GLN 70 N 0.06 3.33 0.54 2.79 0.74 -1.26 -1.44 119.66 124.42 3mel s GLN 70 Ca 0.16 -0.46 0.00 0.00 0.05 0.00 0.00 55.36 55.12 3mel s GLN 70 Cb -0.24 -3.91 0.03 0.00 1.10 0.00 0.00 33.01 29.99 3mel s GLN 70 CO -0.02 -0.82 0.77 0.00 -0.55 0.00 0.00 175.29 174.68 3mel s ALA 71 N 2.40 3.80 0.48 1.58 0.00 -0.52 -4.97 121.76 124.53 3mel s ALA 71 Ca 0.17 -1.22 -0.21 0.00 0.00 0.00 0.00 51.96 50.69 3mel s ALA 71 Cb -0.16 -2.14 -0.07 0.00 0.00 0.00 0.00 23.12 20.75 3mel s ALA 71 CO 0.15 -0.71 1.11 -2.14 0.00 0.00 0.00 175.76 174.16 3mel s PRO 72 N -4.76 3.70 0.39 0.00 0.02 -1.26 -4.16 135.00 128.93 3mel s PRO 72 Ca 0.56 1.59 0.18 0.00 0.02 0.00 0.00 61.00 63.34 3mel s PRO 72 Cb -0.10 -2.22 0.82 0.00 0.02 0.00 0.00 34.50 33.01 3mel s PRO 72 CO 0.39 -0.56 1.82 0.00 -0.33 0.00 0.00 177.00 178.32 3mel h ALA 73 N 1.73 1.18 -1.94 -1.55 0.00 -1.96 -3.38 119.26 113.33 3mel h ALA 73 Ca -0.49 -0.31 -0.69 0.00 0.00 0.00 0.00 54.91 53.42 3mel h ALA 73 Cb 1.24 -0.05 -0.18 0.00 0.00 0.00 0.00 17.79 18.80 3mel h ALA 73 CO 0.59 0.43 0.58 -2.00 0.00 0.00 0.00 179.25 178.84 3mel s GLU 74 N -3.91 3.39 0.23 0.00 2.56 -1.26 -5.00 118.70 114.71 3mel s GLU 74 Ca -0.02 -1.54 -0.13 0.00 0.00 0.00 0.00 54.97 53.29 3mel s GLU 74 Cb 0.13 -4.60 -0.00 0.00 2.00 0.00 0.00 34.13 31.65 3mel s GLU 74 CO 0.68 -1.70 0.46 -1.59 -0.56 0.00 0.00 175.26 172.55 3mel s LYS 75 N 2.78 1.49 0.26 4.30 -2.85 -1.26 -5.05 119.74 119.41 3mel s LYS 75 Ca 0.25 -1.22 0.14 0.00 -1.00 0.00 0.00 55.97 54.15 3mel s LYS 75 Cb -0.11 0.46 0.05 0.00 -2.06 0.00 0.00 37.83 36.17 3mel s LYS 75 CO -0.02 -0.61 1.43 -0.44 0.10 0.00 0.00 175.35 175.81 3mel h ASP 76 N 2.28 0.00 -3.20 0.03 3.32 -1.96 -3.45 116.42 113.44 3mel h ASP 76 Ca -0.27 0.00 -0.58 0.00 0.02 0.00 0.00 57.03 56.21 3mel h ASP 76 Cb 1.25 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.76 3mel h ASP 76 CO 0.37 0.56 -0.26 -1.81 -1.72 0.00 0.00 179.24 176.38 3mel s ASP 77 N -6.49 6.55 0.49 6.45 1.01 -1.26 -5.10 116.67 118.32 3mel s ASP 77 Ca 0.04 0.70 -0.17 0.00 0.71 0.00 0.00 52.55 53.82 3mel s ASP 77 Cb 0.08 -2.14 -0.09 0.00 1.01 0.00 0.00 42.92 41.79 3mel s ASP 77 CO 0.75 0.06 0.96 0.42 0.21 0.00 0.00 175.17 177.57 3mel s THR 78 N -1.62 4.51 0.44 -1.27 -4.23 -1.26 -4.89 115.64 107.31 3mel s THR 78 Ca 0.40 1.25 0.20 0.00 -1.18 0.00 0.00 61.69 62.36 3mel s THR 78 Cb -0.12 -3.69 0.40 0.00 1.34 0.00 0.00 72.50 70.43 3mel s THR 78 CO 0.22 -0.59 1.85 0.44 -0.54 0.00 0.00 174.62 176.01 3mel h ASP 79 N 1.19 0.35 -0.25 3.99 3.32 -1.99 0.17 116.42 123.20 3mel h ASP 79 Ca -0.47 0.04 -0.06 0.00 0.02 0.00 0.00 57.03 56.56 3mel h ASP 79 Cb 1.18 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 40.70 3mel h ASP 79 CO 0.62 0.13 -0.08 0.74 -1.72 0.00 0.00 179.24 178.92 3mel h THR 80 N 0.34 1.29 -0.73 0.35 2.02 -1.93 -1.96 112.91 112.29 3mel h THR 80 Ca 0.48 -1.12 0.03 0.00 0.77 0.00 0.00 66.41 66.57 3mel h THR 80 Cb 1.31 1.50 -0.05 0.00 -1.74 0.00 0.00 68.15 69.17 3mel h THR 80 CO -0.17 0.35 0.46 1.56 0.37 0.00 0.00 175.52 178.09 3mel h GLN 81 N 0.24 0.87 -0.22 6.66 4.20 -1.10 -1.15 115.11 124.61 3mel h GLN 81 Ca 0.06 -0.05 -0.01 0.00 0.06 0.00 0.00 58.65 58.71 3mel h GLN 81 Cb 0.57 -0.20 -0.01 0.00 0.30 0.00 0.00 27.48 28.14 3mel h GLN 81 CO 0.03 0.57 0.10 1.25 -0.67 0.00 0.00 178.83 180.11 3mel h LEU 82 N 0.89 0.30 -0.92 1.46 5.85 -1.16 -2.93 115.31 118.80 3mel h LEU 82 Ca 0.29 -0.15 -0.05 0.00 0.84 0.00 0.00 57.88 58.81 3mel h LEU 82 Cb 0.02 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 40.94 3mel h LEU 82 CO -0.11 0.37 0.21 0.00 -0.34 0.00 0.00 178.44 178.57 3mel h ALA 83 N 0.94 1.13 -0.48 1.25 0.00 -0.99 -0.58 119.26 120.54 3mel h ALA 83 Ca 0.08 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 3mel h ALA 83 Cb 0.16 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3mel h ALA 83 CO -0.01 0.60 0.27 1.25 0.00 0.00 0.00 179.25 181.37 3mel h LEU 84 N 0.97 0.60 -0.72 0.00 5.85 -1.12 -0.71 115.31 120.18 3mel h LEU 84 Ca 0.22 -0.08 -0.13 0.00 0.84 0.00 0.00 57.88 58.73 3mel h LEU 84 Cb 0.27 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 3mel h LEU 84 CO -0.01 0.51 -0.40 -0.61 -0.34 0.00 0.00 178.44 177.58 3mel h GLN 85 N 0.64 0.51 -0.22 1.25 4.15 -1.20 -0.27 115.11 119.96 3mel h GLN 85 Ca 0.17 -0.25 -0.11 0.00 0.77 0.00 0.00 58.65 59.23 3mel h GLN 85 Cb 0.03 0.00 -0.01 0.00 0.21 0.00 0.00 27.48 27.71 3mel h GLN 85 CO -0.03 0.83 -0.33 0.93 -1.93 0.00 0.00 178.83 178.29 3mel h GLU 86 N 0.42 0.45 0.00 1.69 4.39 -0.82 -1.18 114.58 119.53 3mel h GLU 86 Ca 0.04 -0.20 -0.19 0.00 0.34 0.00 0.00 59.36 59.35 3mel h GLU 86 Cb 0.89 -0.01 0.02 0.00 -0.10 0.00 0.00 28.75 29.54 3mel h GLU 86 CO 0.08 0.73 -0.73 0.00 -1.16 0.00 0.00 179.01 177.93 3mel h ALA 87 N 1.26 0.08 -0.08 3.43 0.00 -0.72 -3.17 119.26 120.07 3mel h ALA 87 Ca 0.05 -0.61 -0.06 0.00 0.00 0.00 0.00 54.91 54.29 3mel h ALA 87 Cb 0.77 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 3mel h ALA 87 CO 0.06 0.44 -0.23 -0.07 0.00 0.00 0.00 179.25 179.45 3mel h LEU 88 N 0.02 0.12 -1.45 0.00 3.38 -1.03 0.18 115.31 116.53 3mel h LEU 88 Ca -0.09 -0.03 0.06 0.00 0.09 0.00 0.00 57.88 57.91 3mel h LEU 88 Cb 1.43 -0.03 -0.04 0.00 0.09 0.00 0.00 40.66 42.11 3mel h LEU 88 CO 0.14 0.36 0.44 -0.61 0.09 0.00 0.00 178.44 178.87 3mel h GLN 89 N 0.12 0.64 0.00 1.13 4.15 -1.19 -1.95 115.11 118.02 3mel h GLN 89 Ca 0.02 -0.04 -0.28 0.00 0.77 0.00 0.00 58.65 59.12 3mel h GLN 89 Cb 0.48 -0.15 -0.05 0.00 0.21 0.00 0.00 27.48 27.98 3mel h GLN 89 CO 0.03 0.43 -1.85 0.54 -1.93 0.00 0.00 178.83 176.05 3mel n ARG 90 N -4.48 0.65 -3.37 1.69 1.74 -0.74 -4.63 116.66 107.53 3mel n ARG 90 Ca 0.10 0.18 -0.26 0.00 -0.77 0.00 0.00 57.85 57.10 3mel n ARG 90 Cb 0.24 -1.71 -0.09 0.00 -1.02 0.00 0.00 32.46 29.88 3mel n ARG 90 CO 0.00 0.00 0.00 1.19 -1.52 0.00 0.00 177.63 177.30 3mel n PHE 91 N -2.91 0.08 0.33 -1.55 3.72 0.57 -4.98 117.46 112.72 3mel n PHE 91 Ca -0.20 -3.57 0.04 0.00 -0.05 0.00 0.00 57.45 53.67 3mel n PHE 91 Cb 1.03 -0.13 0.19 0.00 -0.94 0.00 0.00 39.48 39.63 3mel n PHE 91 CO 0.00 0.00 0.00 -2.30 -0.05 0.00 0.00 176.76 174.41 3mel n PRO 92 N 2.04 0.05 0.00 -1.08 -0.02 -0.75 -2.07 135.00 133.17 3mel n PRO 92 Ca 0.26 0.29 0.00 0.00 -2.02 0.00 0.00 63.50 62.03 3mel n PRO 92 Cb 0.48 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.46 3mel n PRO 92 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 3mel n GLN 93 N -1.41 2.92 -1.87 -0.52 6.02 -1.26 -5.05 117.38 116.22 3mel n GLN 93 Ca 0.03 -0.13 -0.37 0.00 -0.01 0.00 0.00 57.00 56.52 3mel n GLN 93 Cb 0.08 -0.55 0.05 0.00 1.02 0.00 0.00 30.24 30.85 3mel n GLN 93 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3mel s ALA 94 N -0.46 2.54 0.74 -1.58 0.00 -0.88 -4.75 121.76 117.38 3mel s ALA 94 Ca 0.00 1.16 -0.02 0.00 0.00 0.00 0.00 51.96 53.10 3mel s ALA 94 Cb 0.00 -3.51 0.04 0.00 0.00 0.00 0.00 23.12 19.65 3mel s ALA 94 CO 0.00 -1.37 0.27 -1.91 0.00 0.00 0.00 175.76 172.76 3mel n GLU 95 N -1.58 0.06 -3.15 0.00 2.13 -0.20 -4.88 120.64 113.01 3mel n GLU 95 Ca 0.14 -0.56 0.05 0.00 0.66 0.00 0.00 57.16 57.45 3mel n GLU 95 Cb 0.48 -0.24 -0.03 0.00 0.27 0.00 0.00 31.44 31.92 3mel n GLU 95 CO 0.00 0.00 0.00 0.99 -0.41 0.00 0.00 177.13 177.71 3mel s THR 97 N -1.12 -0.02 -0.31 6.31 2.01 0.13 -1.96 115.64 120.68 3mel s THR 97 Ca 0.17 0.00 -0.08 0.00 0.31 0.00 0.00 61.69 62.08 3mel s THR 97 Cb -0.01 -1.00 0.01 0.00 0.01 0.00 0.00 72.50 71.51 3mel s THR 97 CO 0.11 0.00 0.12 -0.63 -0.69 0.00 0.00 174.62 173.53 3mel s ILE 98 N 2.43 4.24 0.36 1.82 1.01 0.88 0.01 121.20 131.94 3mel s ILE 98 Ca -0.04 -0.64 0.08 0.00 0.00 0.00 0.00 60.65 60.05 3mel s ILE 98 Cb -0.04 -3.21 -0.05 0.00 0.01 0.00 0.00 42.46 39.18 3mel s ILE 98 CO -0.12 0.03 0.12 0.27 0.00 0.00 0.00 174.94 175.24 3mel s ILE 99 N 1.54 2.71 0.00 2.92 -4.36 0.26 -1.98 121.20 122.29 3mel s ILE 99 Ca 0.03 -1.77 0.00 0.00 -0.26 0.00 0.00 60.65 58.65 3mel s ILE 99 Cb -0.17 -2.93 0.00 0.00 1.25 0.00 0.00 42.46 40.60 3mel s ILE 99 CO 0.04 -0.14 0.00 0.61 0.24 0.00 0.00 174.94 175.70 3mel n GLY 100 N -1.12 1.22 2.33 6.27 0.00 -1.26 -0.32 105.19 112.31 3mel n GLY 100 Ca -0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 3mel n GLY 100 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3mel n ALA 101 N -0.55 6.90 -0.33 4.61 0.00 -1.26 -0.20 120.51 129.68 3mel n ALA 101 Ca 0.00 -3.04 0.00 0.00 0.00 0.00 0.00 53.44 50.40 3mel n ALA 101 Cb 0.00 -3.18 0.00 0.00 0.00 0.00 0.00 19.45 16.27 3mel n ALA 101 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3mel n THR 102 N 3.56 0.08 -0.53 0.00 -2.24 -1.26 -4.85 114.28 109.03 3mel n THR 102 Ca 0.68 -0.38 0.45 0.00 -2.27 0.00 0.00 64.05 62.54 3mel n THR 102 Cb 0.29 1.25 0.75 0.00 -2.10 0.00 0.00 70.33 70.52 3mel n THR 102 CO 0.00 0.00 0.00 1.23 -0.57 0.00 0.00 175.07 175.73 3mel h GLY 103 N 0.00 0.00 0.00 3.38 0.00 -1.93 -3.45 103.07 101.07 3mel h GLY 103 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3mel h GLY 103 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 3mel n GLY 104 N -1.85 0.21 3.65 4.60 0.00 -1.26 -5.04 105.19 105.50 3mel n GLY 104 Ca 0.36 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.95 3mel n GLY 104 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3mel s ARG 105 N -0.87 4.18 0.30 1.61 0.52 -1.26 -4.92 118.95 118.50 3mel s ARG 105 Ca 0.00 1.36 0.14 0.00 -0.52 0.00 0.00 55.73 56.71 3mel s ARG 105 Cb 0.00 -3.72 0.40 0.00 0.52 0.00 0.00 34.95 32.15 3mel s ARG 105 CO 0.00 -0.76 1.61 0.82 0.02 0.00 0.00 175.30 176.99 3mel h ILE 106 N 5.57 1.16 -0.66 1.52 2.04 -1.98 -1.80 117.51 123.36 3mel h ILE 106 Ca -0.22 -2.02 0.01 0.00 1.00 0.00 0.00 64.86 63.63 3mel h ILE 106 Cb 1.07 2.16 -0.03 0.00 -0.74 0.00 0.00 36.82 39.28 3mel h ILE 106 CO 0.99 0.53 0.43 -2.24 0.00 0.00 0.00 178.15 177.87 3mel h ASP 107 N 0.00 0.74 -0.16 1.72 2.03 -1.99 -0.85 116.42 117.90 3mel h ASP 107 Ca -0.01 -0.02 -0.09 0.00 -0.73 0.00 0.00 57.03 56.19 3mel h ASP 107 Cb 1.12 -0.18 -0.02 0.00 -0.83 0.00 0.00 39.33 39.43 3mel h ASP 107 CO 0.07 0.53 -0.18 0.45 -1.03 0.00 0.00 179.24 179.08 3mel h HIS 108 N 0.87 0.64 -0.16 4.15 3.86 -1.91 0.09 115.15 122.70 3mel h HIS 108 Ca 0.25 -0.12 -0.08 0.00 -1.16 0.00 0.00 60.37 59.25 3mel h HIS 108 Cb -0.08 -0.16 -0.01 0.00 1.06 0.00 0.00 27.41 28.22 3mel h HIS 108 CO -0.03 0.72 -0.27 1.25 0.86 0.00 0.00 177.93 180.46 3mel h LEU 109 N 0.52 0.29 0.16 2.43 5.85 -0.88 -1.38 115.31 122.31 3mel h LEU 109 Ca 0.08 -0.09 -0.29 0.00 0.84 0.00 0.00 57.88 58.42 3mel h LEU 109 Cb 0.61 -0.08 0.01 0.00 0.37 0.00 0.00 40.66 41.57 3mel h LEU 109 CO 0.04 0.57 -1.32 -0.07 -0.34 0.00 0.00 178.44 177.32 3mel h LEU 110 N 0.26 0.52 -0.55 2.25 3.38 -0.98 0.16 115.31 120.35 3mel h LEU 110 Ca 0.04 -0.57 0.11 0.00 0.09 0.00 0.00 57.88 57.55 3mel h LEU 110 Cb 0.63 -0.17 -0.11 0.00 0.09 0.00 0.00 40.66 41.10 3mel h LEU 110 CO 0.05 1.45 -0.24 0.00 0.09 0.00 0.00 178.44 179.79 3mel h ALA 111 N 0.47 0.16 -0.12 1.53 0.00 -0.78 0.07 119.26 120.60 3mel h ALA 111 Ca -0.17 0.19 -0.19 0.00 0.00 0.00 0.00 54.91 54.73 3mel h ALA 111 Cb 2.02 0.60 0.00 0.00 0.00 0.00 0.00 17.79 20.41 3mel h ALA 111 CO 0.22 -0.56 -0.72 -0.91 0.00 0.00 0.00 179.25 177.28 3mel h ASN 112 N -0.10 0.66 0.07 0.00 2.35 -1.23 -2.92 115.58 114.41 3mel h ASN 112 Ca 0.25 -0.42 -0.01 0.00 -0.55 0.00 0.00 56.30 55.57 3mel h ASN 112 Cb 0.50 -0.19 -0.00 0.00 0.05 0.00 0.00 38.32 38.67 3mel h ASN 112 CO -0.62 1.18 -0.03 0.25 -1.65 0.00 0.00 177.43 176.56 3mel h LEU 113 N 0.39 0.00 -2.77 1.61 5.85 -0.33 -2.80 115.31 117.26 3mel h LEU 113 Ca -0.03 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.69 3mel h LEU 113 Cb 1.31 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.34 3mel h LEU 113 CO 0.13 0.03 0.00 0.79 -0.34 0.00 0.00 178.44 179.05 3mel n TRP 114 N -3.88 0.66 -0.18 1.25 8.01 -0.05 -4.69 117.44 118.57 3mel n TRP 114 Ca -0.03 -0.48 -0.03 0.00 -1.31 0.00 0.00 57.50 55.65 3mel n TRP 114 Cb 0.12 -0.01 0.03 0.00 -2.01 0.00 0.00 31.31 29.43 3mel n TRP 114 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.69 176.61 3mel h LEU 115 N 3.04 -0.78 -0.91 -0.99 3.38 -1.36 -0.64 115.31 117.05 3mel h LEU 115 Ca 0.00 0.19 0.00 0.00 0.09 0.00 0.00 57.88 58.16 3mel h LEU 115 Cb 0.84 0.44 0.00 0.00 0.09 0.00 0.00 40.66 42.03 3mel h LEU 115 CO 0.00 -0.25 0.09 -0.81 0.09 0.00 0.00 178.44 177.56 3mel n PRO 116 N -5.42 0.09 0.09 1.13 -0.04 -1.26 -1.84 135.00 127.74 3mel n PRO 116 Ca 0.05 0.57 -0.08 0.00 -0.04 0.00 0.00 63.50 64.00 3mel n PRO 116 Cb 0.33 -1.88 -0.00 0.00 -0.04 0.00 0.00 33.50 31.90 3mel n PRO 116 CO 0.00 0.00 0.00 0.74 -0.04 0.00 0.00 175.50 176.20 3mel h PHE 117 N 0.00 0.22 -2.51 0.54 0.04 -1.44 -3.25 116.94 110.53 3mel h PHE 117 Ca 0.00 -0.12 -0.57 0.00 2.80 0.00 0.00 57.97 60.08 3mel h PHE 117 Cb 0.18 -0.02 0.06 0.00 2.20 0.00 0.00 35.95 38.37 3mel h PHE 117 CO 0.00 0.94 0.82 0.39 -0.60 0.00 0.00 178.31 179.85 3mel n GLU 118 N -3.63 2.31 0.26 1.51 1.02 -0.77 -4.75 120.64 116.59 3mel n GLU 118 Ca -0.03 0.83 0.14 0.00 -0.02 0.00 0.00 57.16 58.08 3mel n GLU 118 Cb 0.80 -2.60 0.82 0.00 -0.02 0.00 0.00 31.44 30.45 3mel n GLU 118 CO 0.00 0.00 0.00 -1.35 1.18 0.00 0.00 177.13 176.96 3mel h PRO 119 N 5.69 0.00 0.00 3.49 0.11 -1.89 0.35 132.00 139.76 3mel h PRO 119 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3mel h PRO 119 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 3mel h PRO 119 CO 0.87 0.00 0.00 2.89 -0.21 0.00 0.00 178.00 181.55 3mel n ARG 120 N -4.03 0.24 0.00 1.05 1.85 -1.26 -3.42 116.66 111.09 3mel n ARG 120 Ca -0.02 0.33 0.00 0.00 -1.00 0.00 0.00 57.85 57.16 3mel n ARG 120 Cb 0.16 -1.86 0.00 0.00 -1.05 0.00 0.00 32.46 29.71 3mel n ARG 120 CO 0.00 0.00 0.00 1.19 -0.01 0.00 0.00 177.63 178.81 3mel n PHE 121 N -2.29 0.00 -0.30 2.89 3.72 0.92 -4.76 117.46 117.65 3mel n PHE 121 Ca 0.04 0.00 -0.01 0.00 -0.05 0.00 0.00 57.45 57.42 3mel n PHE 121 Cb 0.33 0.00 0.11 0.00 -0.94 0.00 0.00 39.48 38.98 3mel n PHE 121 CO 0.00 0.00 0.00 0.37 -0.05 0.00 0.00 176.76 177.08 3mel h GLN 122 N 0.00 0.96 0.00 -1.08 4.15 -0.66 -1.96 115.11 116.52 3mel h GLN 122 Ca 0.00 -0.06 0.00 0.00 0.77 0.00 0.00 58.65 59.36 3mel h GLN 122 Cb 0.04 -0.22 0.00 0.00 0.21 0.00 0.00 27.48 27.51 3mel h GLN 122 CO 0.00 0.64 0.00 0.41 -1.93 0.00 0.00 178.83 177.95 3mel n GLY 123 N -1.32 -0.63 1.02 2.39 0.00 -1.26 -2.26 105.19 103.12 3mel n GLY 123 Ca 0.10 -0.05 0.03 0.00 0.00 0.00 0.00 46.02 46.10 3mel n GLY 123 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 3mel n VAL 124 N -0.71 0.28 0.27 1.61 0.24 -0.75 -4.88 118.33 114.40 3mel n VAL 124 Ca 0.06 -0.91 0.12 0.00 -2.04 0.00 0.00 64.34 61.57 3mel n VAL 124 Cb 0.03 0.67 0.78 0.00 -1.47 0.00 0.00 33.84 33.85 3mel n VAL 124 CO 0.00 0.00 0.00 0.17 -2.14 0.00 0.00 176.83 174.86 3mel h LEU 125 N 0.62 0.00 -0.10 1.34 8.10 -1.32 -0.40 115.31 123.55 3mel h LEU 125 Ca -0.12 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.87 3mel h LEU 125 Cb 1.61 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 41.83 3mel h LEU 125 CO 0.05 0.06 -0.03 -1.14 -4.11 0.00 0.00 178.44 173.28 3mel n ARG 126 N -3.91 0.75 0.00 0.17 3.00 -1.26 -2.91 116.66 112.50 3mel n ARG 126 Ca -0.03 -0.10 0.04 0.00 -0.00 0.00 0.00 57.85 57.76 3mel n ARG 126 Cb 0.15 -1.50 0.03 0.00 0.00 0.00 0.00 32.46 31.15 3mel n ARG 126 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.63 178.67 3mel n GLN 127 N -1.04 0.26 -3.80 -0.14 6.02 -0.16 -4.96 117.38 113.57 3mel n GLN 127 Ca 0.18 -0.99 -0.35 0.00 -0.01 0.00 0.00 57.00 55.83 3mel n GLN 127 Cb 0.21 -1.16 -0.08 0.00 1.02 0.00 0.00 30.24 30.23 3mel n GLN 127 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 3mel s ILE 128 N -0.73 5.27 -0.04 5.09 1.01 -1.14 -4.52 121.20 126.12 3mel s ILE 128 Ca 0.10 0.14 -0.01 0.00 0.00 0.00 0.00 60.65 60.88 3mel s ILE 128 Cb 0.07 -3.40 0.03 0.00 0.01 0.00 0.00 42.46 39.17 3mel s ILE 128 CO 0.11 0.45 0.02 -0.13 0.00 0.00 0.00 174.94 175.38 3mel s ARG 129 N 0.34 0.31 -0.16 2.79 3.00 -1.26 -4.09 118.95 119.87 3mel s ARG 129 Ca 0.07 0.16 -0.06 0.00 0.00 0.00 0.00 55.73 55.90 3mel s ARG 129 Cb -0.11 -0.64 -0.04 0.00 0.00 0.00 0.00 34.95 34.16 3mel s ARG 129 CO -0.01 -0.23 0.03 -0.51 0.00 0.00 0.00 175.30 174.58 3mel s LEU 130 N 1.59 3.68 -0.04 2.53 1.43 -1.07 -0.08 118.68 126.72 3mel s LEU 130 Ca -0.02 0.06 0.01 0.00 -1.03 0.00 0.00 54.13 53.15 3mel s LEU 130 Cb -0.13 -1.91 0.02 0.00 0.03 0.00 0.00 46.19 44.21 3mel s LEU 130 CO -0.03 0.21 -0.02 0.00 0.23 0.00 0.00 176.35 176.73 3mel s ASP 132 N 1.00 4.44 0.66 0.00 1.11 0.18 -4.34 116.67 119.72 3mel s ASP 132 Ca -0.10 -0.97 0.35 0.00 0.18 0.00 0.00 52.55 52.00 3mel s ASP 132 Cb -0.14 -0.56 1.90 0.00 1.07 0.00 0.00 42.92 45.19 3mel s ASP 132 CO -0.01 -0.41 2.08 -0.09 1.18 0.00 0.00 175.17 177.93 3mel h ARG 133 N 1.55 0.00 0.00 8.23 2.43 0.72 -2.46 114.38 124.85 3mel h ARG 133 Ca -0.43 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.74 3mel h ARG 133 Cb 1.25 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.80 3mel h ARG 133 CO 0.67 0.00 0.00 1.04 -1.51 0.00 0.00 179.97 180.17 3mel n GLN 134 N -3.01 3.93 -4.10 0.20 6.02 -1.26 -4.90 117.38 114.25 3mel n GLN 134 Ca -0.02 -0.13 -0.14 0.00 -0.01 0.00 0.00 57.00 56.70 3mel n GLN 134 Cb 0.28 -0.58 -0.13 0.00 1.02 0.00 0.00 30.24 30.83 3mel n GLN 134 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 177.06 175.25 3mel s ASN 135 N -0.60 0.68 -0.15 1.08 0.01 -0.92 -2.35 114.94 112.68 3mel s ASN 135 Ca 0.00 -0.30 -0.04 0.00 -0.71 0.00 0.00 52.86 51.81 3mel s ASN 135 Cb 0.00 -0.02 0.07 0.00 0.41 0.00 0.00 41.25 41.71 3mel s ASN 135 CO 0.00 -0.06 0.17 -0.55 -1.51 0.00 0.00 177.10 175.15 3mel s SER 136 N -0.78 1.35 -0.18 -1.22 0.15 -0.34 0.52 113.70 113.20 3mel s SER 136 Ca -0.04 -0.10 0.00 0.00 0.70 0.00 0.00 55.95 56.51 3mel s SER 136 Cb -0.06 0.22 0.01 0.00 -1.71 0.00 0.00 66.02 64.48 3mel s SER 136 CO 0.00 -0.30 -0.17 -0.63 1.20 0.00 0.00 173.24 173.34 3mel s ILE 137 N 2.28 2.39 0.15 6.45 1.01 0.21 -0.91 121.20 132.78 3mel s ILE 137 Ca 0.05 -0.84 0.08 0.00 0.00 0.00 0.00 60.65 59.93 3mel s ILE 137 Cb -0.14 -2.02 -0.04 0.00 0.01 0.00 0.00 42.46 40.27 3mel s ILE 137 CO -0.09 0.52 -0.07 -1.10 0.00 0.00 0.00 174.94 174.19 3mel s GLN 138 N 1.16 2.17 0.00 2.79 -0.21 -0.36 -2.60 119.66 122.61 3mel s GLN 138 Ca 0.01 -1.15 0.05 0.00 0.02 0.00 0.00 55.36 54.30 3mel s GLN 138 Cb -0.14 -2.26 -0.03 0.00 1.00 0.00 0.00 33.01 31.58 3mel s GLN 138 CO -0.07 0.46 -0.15 0.71 -2.12 0.00 0.00 175.29 174.12 3mel s TYR 139 N -1.56 2.67 -0.01 0.91 2.02 -1.26 -0.10 117.35 120.02 3mel s TYR 139 Ca 0.24 -0.18 0.02 0.00 -0.37 0.00 0.00 57.07 56.78 3mel s TYR 139 Cb -0.10 -1.55 -0.00 0.00 -0.40 0.00 0.00 41.96 39.92 3mel s TYR 139 CO 0.16 0.25 -0.07 0.71 -1.57 0.00 0.00 175.55 175.02 3mel s TYR 140 N -0.87 0.69 0.60 2.71 2.02 0.57 -4.33 117.35 118.74 3mel s TYR 140 Ca 0.14 -0.14 -0.01 0.00 -0.37 0.00 0.00 57.07 56.69 3mel s TYR 140 Cb -0.11 -0.48 0.05 0.00 -0.40 0.00 0.00 41.96 41.03 3mel s TYR 140 CO 0.04 -0.04 0.85 0.00 -1.57 0.00 0.00 175.55 174.83 3mel s ALA 141 N -0.00 3.73 0.17 3.71 0.00 -1.26 -2.38 121.76 125.72 3mel s ALA 141 Ca 0.00 -1.29 -0.34 0.00 0.00 0.00 0.00 51.96 50.34 3mel s ALA 141 Cb -0.05 -2.17 -0.14 0.00 0.00 0.00 0.00 23.12 20.76 3mel s ALA 141 CO -0.00 -0.94 1.58 -2.30 0.00 0.00 0.00 175.76 174.10 3mel n PRO 142 N -2.51 2.19 -0.25 0.00 -0.02 -1.25 -4.83 135.00 128.33 3mel n PRO 142 Ca 0.09 0.79 0.00 0.00 -2.02 0.00 0.00 63.50 62.36 3mel n PRO 142 Cb 0.60 -2.56 0.00 0.00 -0.02 0.00 0.00 33.50 31.52 3mel n PRO 142 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3mel n GLY 143 N 3.36 -0.63 2.73 -1.23 0.00 -0.60 -4.95 105.19 103.87 3mel n GLY 143 Ca 0.16 -0.56 -0.18 0.00 0.00 0.00 0.00 46.02 45.44 3mel n GLY 143 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3mel s SER 144 N -4.00 0.78 0.08 1.61 0.01 -1.26 -1.63 113.70 109.28 3mel s SER 144 Ca 0.00 0.04 0.03 0.00 1.31 0.00 0.00 55.95 57.33 3mel s SER 144 Cb 0.00 -0.16 -0.03 0.00 0.21 0.00 0.00 66.02 66.03 3mel s SER 144 CO 0.00 -0.19 -0.10 -0.31 0.41 0.00 0.00 173.24 173.06 3mel s TYR 145 N 1.66 0.97 -0.10 2.43 2.02 -0.54 -5.01 117.35 118.79 3mel s TYR 145 Ca -0.01 -0.61 -0.09 0.00 -0.37 0.00 0.00 57.07 55.98 3mel s TYR 145 Cb -0.13 -0.55 -0.04 0.00 -0.40 0.00 0.00 41.96 40.84 3mel s TYR 145 CO -0.03 -0.03 0.21 0.96 -1.57 0.00 0.00 175.55 175.10 3mel s ILE 146 N -2.13 5.38 -0.33 2.71 -4.36 -1.26 -2.65 121.20 118.56 3mel s ILE 146 Ca 0.01 0.38 0.04 0.00 -0.26 0.00 0.00 60.65 60.82 3mel s ILE 146 Cb -0.05 -3.49 0.09 0.00 1.25 0.00 0.00 42.46 40.26 3mel s ILE 146 CO -0.00 0.59 0.03 -0.69 0.24 0.00 0.00 174.94 175.11 3mel s VAL 147 N -0.89 2.20 -0.01 8.37 1.01 0.21 -4.95 120.40 126.34 3mel s VAL 147 Ca 0.17 -2.21 -0.30 0.00 0.00 0.00 0.00 61.98 59.64 3mel s VAL 147 Cb -0.13 -2.59 -0.05 0.00 0.00 0.00 0.00 36.38 33.61 3mel s VAL 147 CO 0.06 -0.53 1.45 -2.84 0.00 0.00 0.00 175.10 173.24 3mel s PRO 148 N 0.96 4.26 0.17 2.72 0.02 -1.26 -0.92 135.00 140.95 3mel s PRO 148 Ca 0.08 2.01 -0.30 0.00 0.02 0.00 0.00 61.00 62.81 3mel s PRO 148 Cb -0.19 -3.64 -0.08 0.00 0.02 0.00 0.00 34.50 30.61 3mel s PRO 148 CO -0.08 -0.63 1.28 0.21 -0.33 0.00 0.00 177.00 177.45 3mel s LYS 149 N 2.70 4.41 0.14 5.54 2.20 -0.58 -4.98 119.74 129.17 3mel s LYS 149 Ca 0.65 1.99 -0.30 0.00 -0.36 0.00 0.00 55.97 57.95 3mel s LYS 149 Cb -0.32 -3.23 -0.07 0.00 -1.51 0.00 0.00 37.83 32.70 3mel s LYS 149 CO 0.27 -0.24 1.18 -1.21 -0.36 0.00 0.00 175.35 174.99 3mel s GLU 150 N 0.14 4.49 0.58 4.03 2.02 -1.26 -4.91 118.70 123.80 3mel s GLU 150 Ca 0.57 1.81 0.30 0.00 0.02 0.00 0.00 54.97 57.67 3mel s GLU 150 Cb -0.35 -3.28 1.39 0.00 0.10 0.00 0.00 34.13 31.99 3mel s GLU 150 CO 0.36 -0.11 1.77 -1.35 0.02 0.00 0.00 175.26 175.94 3mel h PRO 151 N 5.72 0.00 -0.01 0.39 0.11 -1.99 -1.12 132.00 135.10 3mel h PRO 151 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 3mel h PRO 151 Cb 1.21 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.32 3mel h PRO 151 CO 0.76 0.00 -0.09 -0.40 -0.21 0.00 0.00 178.00 178.06 3mel n ASP 152 N -3.70 1.73 -4.89 -2.05 5.75 -1.26 -5.01 116.55 107.11 3mel n ASP 152 Ca 0.14 -1.36 -0.34 0.00 -0.01 0.00 0.00 54.79 53.22 3mel n ASP 152 Cb 0.94 0.18 -0.05 0.00 -1.03 0.00 0.00 41.12 41.16 3mel n ASP 152 CO 0.00 0.00 0.00 -0.54 -0.11 0.00 0.00 177.20 176.55 3mel s LYS 153 N -1.19 3.56 -0.12 0.11 -0.14 -0.42 -4.89 119.74 116.64 3mel s LYS 153 Ca 0.12 -0.14 0.14 0.00 -1.36 0.00 0.00 55.97 54.73 3mel s LYS 153 Cb 0.10 -3.05 -0.20 0.00 -1.68 0.00 0.00 37.83 33.00 3mel s LYS 153 CO 0.20 0.62 0.11 0.39 -0.76 0.00 0.00 175.35 175.91 3mel n GLU 154 N 0.88 1.36 -4.33 1.68 1.02 0.12 -4.82 120.64 116.56 3mel n GLU 154 Ca -0.09 -0.03 -0.23 0.00 -0.02 0.00 0.00 57.16 56.79 3mel n GLU 154 Cb 0.52 -1.38 -0.11 0.00 -0.02 0.00 0.00 31.44 30.45 3mel n GLU 154 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 3mel s TYR 155 N -2.50 1.86 0.04 -0.32 2.02 -0.71 -4.64 117.35 113.10 3mel s TYR 155 Ca -0.07 -0.45 0.08 0.00 -0.37 0.00 0.00 57.07 56.26 3mel s TYR 155 Cb 0.06 -0.94 -0.03 0.00 -0.40 0.00 0.00 41.96 40.65 3mel s TYR 155 CO 0.62 0.33 -0.23 -1.17 -1.57 0.00 0.00 175.55 173.53 3mel s LEU 156 N -2.56 2.34 -0.06 -1.29 2.96 0.16 -1.94 118.68 118.31 3mel s LEU 156 Ca 0.15 -0.53 -0.05 0.00 -0.22 0.00 0.00 54.13 53.48 3mel s LEU 156 Cb -0.06 -1.38 0.01 0.00 0.50 0.00 0.00 46.19 45.26 3mel s LEU 156 CO 0.07 0.26 0.15 0.00 -1.32 0.00 0.00 176.35 175.50 3mel s ALA 157 N -0.85 -0.37 -0.71 5.97 0.00 0.24 -0.18 121.76 125.86 3mel s ALA 157 Ca 0.13 0.41 -0.00 0.00 0.00 0.00 0.00 51.96 52.50 3mel s ALA 157 Cb -0.10 -0.24 0.18 0.00 0.00 0.00 0.00 23.12 22.96 3mel s ALA 157 CO 0.03 -0.08 0.53 0.71 0.00 0.00 0.00 175.76 176.96 3mel s TYR 158 N 0.04 3.55 -0.31 0.00 2.02 0.42 -1.15 117.35 121.91 3mel s TYR 158 Ca -0.00 -2.97 -0.24 0.00 -0.37 0.00 0.00 57.07 53.49 3mel s TYR 158 Cb -0.01 -3.09 0.00 0.00 -0.40 0.00 0.00 41.96 38.46 3mel s TYR 158 CO 0.00 -0.75 0.82 0.00 -1.57 0.00 0.00 175.55 174.06 3mel h LEU 161 N 10.14 0.00 -9.17 0.00 3.38 -1.94 -2.97 115.31 114.75 3mel h LEU 161 Ca -0.25 0.00 -0.46 0.00 0.09 0.00 0.00 57.88 57.25 3mel h LEU 161 Cb 1.09 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 41.70 3mel h LEU 161 CO 0.97 0.22 -0.57 0.42 0.09 0.00 0.00 178.44 179.57 3mel s THR 162 N -3.76 0.71 0.10 0.22 -4.23 -1.26 -4.67 115.64 102.76 3mel s THR 162 Ca -0.00 -2.00 -0.31 0.00 -1.18 0.00 0.00 61.69 58.20 3mel s THR 162 Cb 0.11 -2.57 -0.10 0.00 1.34 0.00 0.00 72.50 71.27 3mel s THR 162 CO 0.63 0.00 1.87 -2.65 -0.54 0.00 0.00 174.62 173.93 3mel n PRO 163 N -0.69 2.80 -4.06 3.99 -0.02 -1.26 -4.24 135.00 131.52 3mel n PRO 163 Ca -0.02 1.02 -0.23 0.00 -2.02 0.00 0.00 63.50 62.25 3mel n PRO 163 Cb 0.66 -2.93 -0.04 0.00 -0.02 0.00 0.00 33.50 31.17 3mel n PRO 163 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 3mel s VAL 164 N 3.07 4.70 -0.02 -1.45 1.01 -0.11 -4.11 120.40 123.49 3mel s VAL 164 Ca 0.83 -1.17 0.04 0.00 0.00 0.00 0.00 61.98 61.69 3mel s VAL 164 Cb -0.48 -3.49 -0.01 0.00 0.00 0.00 0.00 36.38 32.41 3mel s VAL 164 CO 0.38 -0.25 -0.14 -1.61 0.00 0.00 0.00 175.10 173.48 3mel s GLU 165 N -3.60 1.31 -1.33 2.72 2.02 -1.21 -1.34 118.70 117.26 3mel s GLU 165 Ca 0.33 -0.51 -0.01 0.00 0.02 0.00 0.00 54.97 54.80 3mel s GLU 165 Cb -0.09 -1.21 0.01 0.00 0.10 0.00 0.00 34.13 32.93 3mel s GLU 165 CO 0.26 0.26 0.73 -1.71 0.02 0.00 0.00 175.26 174.82 3mel n ASN 166 N 2.94 -1.53 -4.61 -0.19 5.15 -0.36 -1.44 115.26 115.22 3mel n ASN 166 Ca -0.16 -0.81 -0.43 0.00 -0.60 0.00 0.00 54.58 52.58 3mel n ASN 166 Cb 0.54 -4.06 -0.02 0.00 -0.53 0.00 0.00 39.78 35.71 3mel n ASN 166 CO 0.00 0.00 0.00 -0.22 1.40 0.00 0.00 177.26 178.44 3mel s LEU 167 N -6.73 3.63 0.20 1.20 2.96 0.20 -4.19 118.68 115.95 3mel s LEU 167 Ca 0.07 0.88 0.05 0.00 -0.22 0.00 0.00 54.13 54.91 3mel s LEU 167 Cb -0.03 -3.54 -0.04 0.00 0.50 0.00 0.00 46.19 43.08 3mel s LEU 167 CO 0.81 -1.37 0.20 -0.89 -1.32 0.00 0.00 176.35 173.78 3mel s THR 168 N 5.24 4.67 -0.30 3.68 2.01 0.45 -1.16 115.64 130.23 3mel s THR 168 Ca 0.60 -1.11 -0.10 0.00 0.31 0.00 0.00 61.69 61.39 3mel s THR 168 Cb -0.14 -3.45 0.18 0.00 0.01 0.00 0.00 72.50 69.10 3mel s THR 168 CO 0.31 -0.20 0.90 -0.22 -0.69 0.00 0.00 174.62 174.72 3mel s LEU 169 N -3.43 -0.76 0.00 4.42 0.20 -0.64 -0.92 118.68 117.55 3mel s LEU 169 Ca 0.32 0.59 0.00 0.00 0.69 0.00 0.00 54.13 55.73 3mel s LEU 169 Cb -0.09 1.68 0.00 0.00 -0.43 0.00 0.00 46.19 47.35 3mel s LEU 169 CO 0.25 -0.14 0.02 0.54 -0.29 0.00 0.00 176.35 176.73 3mel n ARG 170 N 5.37 0.91 -1.70 1.98 5.12 0.13 -3.32 116.66 125.15 3mel n ARG 170 Ca -0.06 -3.24 -0.16 0.00 -1.93 0.00 0.00 57.85 52.45 3mel n ARG 170 Cb 0.53 0.83 -0.06 0.00 -1.16 0.00 0.00 32.46 32.60 3mel n ARG 170 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 3mel n ARG 171 N -1.15 -1.50 -3.49 5.56 1.74 -1.26 -2.84 116.66 113.72 3mel n ARG 171 Ca -0.17 0.93 -0.23 0.00 -0.77 0.00 0.00 57.85 57.60 3mel n ARG 171 Cb 0.56 -5.31 0.02 0.00 -1.02 0.00 0.00 32.46 26.72 3mel n ARG 171 CO 0.00 0.00 0.00 -1.12 -1.52 0.00 0.00 177.63 174.99 3mel s SER 172 N -2.30 4.87 0.00 0.55 0.01 -1.26 -3.59 113.70 111.97 3mel s SER 172 Ca 0.00 -1.04 0.29 0.00 1.31 0.00 0.00 55.95 56.50 3mel s SER 172 Cb 0.00 0.31 1.19 0.00 0.21 0.00 0.00 66.02 67.73 3mel s SER 172 CO 0.00 -1.19 1.83 1.17 0.41 0.00 0.00 173.24 175.46 3mel n LYS 173 N -1.97 1.16 -3.73 12.44 4.81 -0.21 -4.68 118.16 125.98 3mel n LYS 173 Ca 0.06 -0.54 -0.12 0.00 -0.87 0.00 0.00 58.31 56.84 3mel n LYS 173 Cb 0.63 -1.49 -0.11 0.00 0.02 0.00 0.00 35.03 34.08 3mel n LYS 173 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 3mel s TYR 174 N -2.21 -0.45 0.16 5.64 2.02 -1.26 -4.92 117.35 116.33 3mel s TYR 174 Ca 0.35 1.05 0.11 0.00 -0.37 0.00 0.00 57.07 58.21 3mel s TYR 174 Cb 0.21 0.16 -0.04 0.00 -0.40 0.00 0.00 41.96 41.89 3mel s TYR 174 CO 0.41 -0.24 -0.26 -0.51 -1.57 0.00 0.00 175.55 173.39 3mel s LEU 175 N 0.60 2.38 0.10 -1.29 1.43 -1.26 -4.90 118.68 115.74 3mel s LEU 175 Ca -0.03 -0.80 0.06 0.00 -1.03 0.00 0.00 54.13 52.32 3mel s LEU 175 Cb -0.05 -1.20 -0.03 0.00 0.03 0.00 0.00 46.19 44.94 3mel s LEU 175 CO -0.04 0.15 -0.14 -0.76 0.23 0.00 0.00 176.35 175.79 3mel s LEU 176 N -2.34 2.36 -0.15 1.79 1.43 -1.21 -5.04 118.68 115.53 3mel s LEU 176 Ca 0.17 -0.75 -0.05 0.00 -1.03 0.00 0.00 54.13 52.47 3mel s LEU 176 Cb -0.09 -0.55 0.07 0.00 0.03 0.00 0.00 46.19 45.65 3mel s LEU 176 CO 0.08 -0.12 0.29 0.42 0.23 0.00 0.00 176.35 177.25 3mel s THR 177 N -1.84 -0.46 -1.29 5.49 -4.23 -1.24 -1.62 115.64 110.45 3mel s THR 177 Ca 0.05 0.25 -0.00 0.00 -1.18 0.00 0.00 61.69 60.81 3mel s THR 177 Cb -0.07 -0.50 0.00 0.00 1.34 0.00 0.00 72.50 73.28 3mel s THR 177 CO 0.03 0.10 0.03 0.59 -0.54 0.00 0.00 174.62 174.83 3mel n ASN 178 N 5.36 -4.55 -4.77 3.99 3.02 -0.78 -4.89 115.26 112.65 3mel n ASN 178 Ca -0.07 0.10 -0.40 0.00 -0.03 0.00 0.00 54.58 54.19 3mel n ASN 178 Cb 0.50 -3.83 -0.02 0.00 -0.61 0.00 0.00 39.78 35.82 3mel n ASN 178 CO 0.00 0.00 0.00 -1.58 -2.62 0.00 0.00 177.26 173.06 3mel s GLN 179 N -5.08 4.28 -0.12 3.52 2.00 -0.31 -4.56 119.66 119.38 3mel s GLN 179 Ca 0.02 2.02 -0.05 0.00 -2.00 0.00 0.00 55.36 55.35 3mel s GLN 179 Cb -0.01 -2.94 -0.04 0.00 0.80 0.00 0.00 33.01 30.82 3mel s GLN 179 CO 0.03 -0.18 0.05 -0.51 -0.50 0.00 0.00 175.29 174.17 3mel s ASP 180 N -0.78 5.62 -0.36 6.67 1.11 -1.26 0.61 116.67 128.28 3mel s ASP 180 Ca 0.51 0.20 0.03 0.00 0.18 0.00 0.00 52.55 53.48 3mel s ASP 180 Cb -0.35 -1.77 0.11 0.00 1.07 0.00 0.00 42.92 41.97 3mel s ASP 180 CO 0.46 0.32 0.09 -0.69 1.18 0.00 0.00 175.17 176.54 3mel s VAL 181 N -0.54 2.03 -1.78 -1.27 1.01 -0.45 -5.00 120.40 114.40 3mel s VAL 181 Ca 0.10 -2.31 0.22 0.00 0.00 0.00 0.00 61.98 59.98 3mel s VAL 181 Cb -0.12 -2.49 0.52 0.00 0.00 0.00 0.00 36.38 34.30 3mel s VAL 181 CO 0.02 -0.65 1.68 -2.65 0.00 0.00 0.00 175.10 173.50 3mel n PRO 182 N 4.18 0.54 -3.59 2.72 -0.02 -1.26 -0.93 135.00 136.63 3mel n PRO 182 Ca 0.03 0.03 -0.07 0.00 -2.02 0.00 0.00 63.50 61.48 3mel n PRO 182 Cb 0.40 -1.50 -0.04 0.00 -0.02 0.00 0.00 33.50 32.34 3mel n PRO 182 CO 0.00 0.00 0.00 1.52 1.98 0.00 0.00 175.50 179.00 3mel s TYR 183 N -2.22 -0.24 -0.38 6.00 -0.85 -1.26 -4.69 117.35 113.70 3mel s TYR 183 Ca 0.28 0.37 -0.41 0.00 -0.52 0.00 0.00 57.07 56.79 3mel s TYR 183 Cb 0.15 0.48 -0.16 0.00 0.38 0.00 0.00 41.96 42.80 3mel s TYR 183 CO 0.28 -0.25 1.89 -2.30 -1.52 0.00 0.00 175.55 173.65 3mel n PRO 184 N 0.50 0.69 -4.54 -3.49 -0.02 -1.26 -4.70 135.00 122.19 3mel n PRO 184 Ca -0.06 0.23 -0.22 0.00 -2.02 0.00 0.00 63.50 61.43 3mel n PRO 184 Cb 0.58 -1.94 -0.16 0.00 -0.02 0.00 0.00 33.50 31.96 3mel n PRO 184 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3mel s THR 185 N 4.73 1.00 -0.84 3.45 2.01 -1.12 -4.95 115.64 119.92 3mel s THR 185 Ca 1.06 -0.48 -0.06 0.00 0.31 0.00 0.00 61.69 62.53 3mel s THR 185 Cb -1.19 -0.88 0.21 0.00 0.01 0.00 0.00 72.50 70.65 3mel s THR 185 CO 0.65 0.30 0.73 -0.55 -0.69 0.00 0.00 174.62 175.07 3mel s SER 186 N 0.16 6.14 -0.94 3.53 0.15 -1.26 -0.89 113.70 120.59 3mel s SER 186 Ca -0.04 -3.24 -0.25 0.00 0.70 0.00 0.00 55.95 53.12 3mel s SER 186 Cb -0.10 -2.00 -0.13 0.00 -1.71 0.00 0.00 66.02 62.08 3mel s SER 186 CO 0.01 -0.33 2.16 -0.31 1.20 0.00 0.00 173.24 175.97 3mel s TYR 187 N -0.66 1.44 0.47 3.44 2.02 -0.97 -4.89 117.35 118.21 3mel s TYR 187 Ca 0.23 1.49 0.08 0.00 -0.37 0.00 0.00 57.07 58.50 3mel s TYR 187 Cb -0.12 -3.65 0.03 0.00 -0.40 0.00 0.00 41.96 37.82 3mel s TYR 187 CO -0.08 -1.37 0.64 0.00 -1.57 0.00 0.00 175.55 173.16 3mel s ALA 188 N 13.51 4.56 -1.68 3.71 0.00 -1.26 -0.44 121.76 140.17 3mel s ALA 188 Ca 0.81 -1.80 -0.03 0.00 0.00 0.00 0.00 51.96 50.95 3mel s ALA 188 Cb -0.08 -1.60 0.00 0.00 0.00 0.00 0.00 23.12 21.45 3mel s ALA 188 CO 0.08 -0.46 0.33 0.43 0.00 0.00 0.00 175.76 176.14 3mel n SER 189 N -1.98 -6.08 -4.92 0.00 7.64 -1.23 -4.95 113.62 102.09 3mel n SER 189 Ca 0.10 -0.17 -0.26 0.00 1.01 0.00 0.00 58.87 59.56 3mel n SER 189 Cb 0.60 -4.98 0.03 0.00 -1.01 0.00 0.00 64.21 58.85 3mel n SER 189 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 3mel s ASN 190 N -2.41 5.67 0.12 6.43 3.84 0.75 -4.89 114.94 124.46 3mel s ASN 190 Ca 0.16 0.65 0.03 0.00 0.21 0.00 0.00 52.86 53.91 3mel s ASN 190 Cb -0.07 -1.70 -0.04 0.00 -0.55 0.00 0.00 41.25 38.89 3mel s ASN 190 CO 0.20 -0.97 -0.09 -1.61 -2.79 0.00 0.00 177.10 171.84 3mel s GLU 191 N -4.90 0.92 -0.09 0.43 2.02 -1.26 0.40 118.70 116.22 3mel s GLU 191 Ca 0.53 -1.35 -0.24 0.00 0.02 0.00 0.00 54.97 53.93 3mel s GLU 191 Cb -0.10 -0.42 -0.03 0.00 0.10 0.00 0.00 34.13 33.67 3mel s GLU 191 CO 0.44 0.04 0.72 -0.06 0.02 0.00 0.00 175.26 176.41 3mel s PHE 192 N -3.30 3.54 -0.13 1.61 0.08 -1.26 -1.04 117.98 117.47 3mel s PHE 192 Ca 0.13 1.23 0.18 0.00 0.12 0.00 0.00 56.93 58.58 3mel s PHE 192 Cb 0.03 -2.84 -0.22 0.00 -0.57 0.00 0.00 43.02 39.42 3mel s PHE 192 CO -0.02 0.02 0.48 0.44 -0.10 0.00 0.00 175.22 176.03 3mel n ILE 193 N 4.00 1.05 -1.21 0.64 -5.35 -1.24 -4.86 119.36 112.40 3mel n ILE 193 Ca -0.00 -0.72 0.00 0.00 -0.27 0.00 0.00 62.75 61.76 3mel n ILE 193 Cb 0.51 -0.51 0.00 0.00 -1.74 0.00 0.00 39.64 37.90 3mel n ILE 193 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 3mel n GLU 194 N -2.72 3.81 0.00 6.28 1.02 -1.26 -5.02 120.64 122.75 3mel n GLU 194 Ca -0.17 0.00 0.09 0.00 -0.02 0.00 0.00 57.16 57.06 3mel n GLU 194 Cb 0.91 0.00 0.07 0.00 -0.02 0.00 0.00 31.44 32.41 3mel n GLU 194 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3mel n GLU 195 N 0.00 1.57 -3.68 3.49 -0.58 -1.26 -4.97 120.64 115.22 3mel n GLU 195 Ca 0.00 -1.56 -0.12 0.00 -0.42 0.00 0.00 57.16 55.07 3mel n GLU 195 Cb 0.00 -1.35 -0.06 0.00 -0.57 0.00 0.00 31.44 29.46 3mel n GLU 195 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3mel s ALA 196 N -1.57 -0.91 0.42 0.62 0.00 -1.26 -1.53 121.76 117.53 3mel s ALA 196 Ca 0.21 0.12 0.01 0.00 0.00 0.00 0.00 51.96 52.30 3mel s ALA 196 Cb 0.15 0.45 -0.00 0.00 0.00 0.00 0.00 23.12 23.72 3mel s ALA 196 CO 0.24 -0.51 0.04 0.00 0.00 0.00 0.00 175.76 175.54 3mel n ALA 197 N 0.27 0.42 -3.37 0.00 0.00 -0.10 -4.82 120.51 112.92 3mel n ALA 197 Ca -0.18 -1.96 -0.15 0.00 0.00 0.00 0.00 53.44 51.15 3mel n ALA 197 Cb 0.61 1.15 -0.07 0.00 0.00 0.00 0.00 19.45 21.14 3mel n ALA 197 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3mel s ALA 198 N -2.84 -1.35 0.25 0.00 0.00 -1.13 -0.62 121.76 116.06 3mel s ALA 198 Ca 0.06 0.81 -0.22 0.00 0.00 0.00 0.00 51.96 52.61 3mel s ALA 198 Cb 0.00 0.14 0.03 0.00 0.00 0.00 0.00 23.12 23.30 3mel s ALA 198 CO 0.04 -0.38 0.73 -0.59 0.00 0.00 0.00 175.76 175.56 3mel s PHE 199 N -1.63 -0.23 0.02 0.00 -0.12 -1.08 0.19 117.98 115.12 3mel s PHE 199 Ca -0.10 -0.17 -0.28 0.00 -0.05 0.00 0.00 56.93 56.33 3mel s PHE 199 Cb -0.02 0.68 0.08 0.00 -0.63 0.00 0.00 43.02 43.13 3mel s PHE 199 CO 0.05 -1.14 0.70 -1.54 -0.05 0.00 0.00 175.22 173.24 3mel s SER 200 N -2.89 -0.57 0.26 1.98 1.04 -0.10 -1.46 113.70 111.96 3mel s SER 200 Ca 0.10 0.34 -0.21 0.00 0.48 0.00 0.00 55.95 56.66 3mel s SER 200 Cb -0.05 0.52 0.03 0.00 0.10 0.00 0.00 66.02 66.62 3mel s SER 200 CO 0.04 -0.72 0.69 0.72 0.98 0.00 0.00 173.24 174.94 3mel s PHE 201 N -2.34 -0.20 -0.04 5.02 -0.12 -0.65 -0.41 117.98 119.23 3mel s PHE 201 Ca -0.04 -0.22 0.08 0.00 -0.05 0.00 0.00 56.93 56.70 3mel s PHE 201 Cb -0.01 0.65 -0.12 0.00 -0.63 0.00 0.00 43.02 42.92 3mel s PHE 201 CO -0.01 -1.17 0.11 -0.25 -0.05 0.00 0.00 175.22 173.85 3mel n ASP 202 N -0.44 3.03 -4.11 1.98 8.00 -0.52 -1.55 116.55 122.94 3mel n ASP 202 Ca -0.06 0.00 -0.09 0.00 0.71 0.00 0.00 54.79 55.35 3mel n ASP 202 Cb 0.60 1.07 -0.10 0.00 -0.02 0.00 0.00 41.12 42.67 3mel n ASP 202 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3mel s ALA 203 N -2.41 0.65 0.00 2.24 0.00 -1.25 -4.79 121.76 116.20 3mel s ALA 203 Ca -0.04 -1.17 0.00 0.00 0.00 0.00 0.00 51.96 50.76 3mel s ALA 203 Cb 0.04 0.20 0.00 0.00 0.00 0.00 0.00 23.12 23.36 3mel s ALA 203 CO 0.34 -0.27 0.00 0.41 0.00 0.00 0.00 175.76 176.24 3mel n GLY 204 N 0.30 1.71 0.00 0.00 0.00 -1.26 -3.36 105.19 102.58 3mel n GLY 204 Ca -0.15 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.25 3mel n GLY 204 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3mel n ILE 206 N 0.00 0.00 -3.57 -0.61 5.41 -1.00 -3.96 119.36 115.63 3mel n ILE 206 Ca 0.00 0.00 -0.40 0.00 1.00 0.00 0.00 62.75 63.35 3mel n ILE 206 Cb 0.00 0.00 -0.11 0.00 -0.71 0.00 0.00 39.64 38.82 3mel n ILE 206 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3mel s ALA 207 N -0.10 3.43 -0.21 -1.39 0.00 -0.65 -0.32 121.76 122.51 3mel s ALA 207 Ca 0.00 -1.40 -0.28 0.00 0.00 0.00 0.00 51.96 50.29 3mel s ALA 207 Cb 0.00 -2.58 0.00 0.00 0.00 0.00 0.00 23.12 20.54 3mel s ALA 207 CO 0.00 -0.97 0.98 0.08 0.00 0.00 0.00 175.76 175.85 3mel s VAL 208 N 1.68 4.74 -0.14 0.00 1.01 0.85 -2.69 120.40 125.85 3mel s VAL 208 Ca 0.05 1.90 0.01 0.00 0.00 0.00 0.00 61.98 63.95 3mel s VAL 208 Cb -0.17 -4.26 -0.00 0.00 0.00 0.00 0.00 36.38 31.95 3mel s VAL 208 CO 0.09 -0.12 -0.18 -0.63 0.00 0.00 0.00 175.10 174.27 3mel s ILE 209 N 2.89 2.48 -0.16 2.22 1.01 -0.30 -1.23 121.20 128.12 3mel s ILE 209 Ca 0.42 -0.84 -0.05 0.00 0.00 0.00 0.00 60.65 60.18 3mel s ILE 209 Cb -0.16 -2.02 -0.03 0.00 0.01 0.00 0.00 42.46 40.26 3mel s ILE 209 CO 0.08 0.53 0.00 -1.10 0.00 0.00 0.00 174.94 174.46 3mel s GLN 210 N 0.69 3.71 0.25 2.79 -0.21 -0.09 -0.59 119.66 126.21 3mel s GLN 210 Ca -0.08 -0.44 0.04 0.00 0.02 0.00 0.00 55.36 54.90 3mel s GLN 210 Cb -0.16 -3.01 -0.02 0.00 1.00 0.00 0.00 33.01 30.83 3mel s GLN 210 CO 0.02 0.31 0.15 -1.13 -2.12 0.00 0.00 175.29 172.52 3mel n SER 211 N 3.37 0.20 -3.61 5.90 3.41 -0.82 -1.20 113.62 120.87 3mel n SER 211 Ca -0.17 -2.49 -0.05 0.00 -0.26 0.00 0.00 58.87 55.90 3mel n SER 211 Cb 0.52 0.96 -0.02 0.00 -0.26 0.00 0.00 64.21 65.42 3mel n SER 211 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 175.04 173.29 3mel s LYS 212 N -2.98 0.78 0.36 4.33 -2.85 -0.99 0.15 119.74 118.53 3mel s LYS 212 Ca 0.22 -0.36 -0.16 0.00 -1.00 0.00 0.00 55.97 54.66 3mel s LYS 212 Cb 0.01 0.31 -0.09 0.00 -2.06 0.00 0.00 37.83 36.00 3mel s LYS 212 CO 0.15 -0.35 0.79 -0.51 0.10 0.00 0.00 175.35 175.53 3mel s ASP 213 N -2.64 6.78 0.00 0.03 1.01 -1.26 -4.84 116.67 115.75 3mel s ASP 213 Ca 0.09 1.36 0.00 0.00 0.71 0.00 0.00 52.55 54.71 3mel s ASP 213 Cb -0.00 -2.41 0.00 0.00 1.01 0.00 0.00 42.92 41.52 3mel s ASP 213 CO -0.04 -0.26 0.41 0.29 0.21 0.00 0.00 175.17 175.78