#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2x2s s PHE 3 N 0.00 3.37 -0.08 1.61 2.19 -1.26 -4.86 117.98 118.95 2x2s s PHE 3 Ca 0.00 1.45 0.15 0.00 0.33 0.00 0.00 56.93 58.86 2x2s s PHE 3 Cb 0.00 -3.27 0.30 0.00 -1.31 0.00 0.00 43.02 38.73 2x2s s PHE 3 CO 0.00 -0.60 1.14 0.36 1.83 0.00 0.00 175.22 177.95 2x2s n LYS 4 N 5.40 0.68 0.00 10.12 2.85 -1.26 -5.07 118.16 130.89 2x2s n LYS 4 Ca 0.10 -2.23 0.00 0.00 -1.05 0.00 0.00 58.31 55.13 2x2s n LYS 4 Cb 0.47 -0.85 0.00 0.00 -0.65 0.00 0.00 35.03 34.00 2x2s n LYS 4 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 2x2s n GLY 5 N -0.44 0.47 3.76 2.58 0.00 -1.26 -4.94 105.19 105.36 2x2s n GLY 5 Ca 0.10 -0.88 -0.39 0.00 0.00 0.00 0.00 46.02 44.85 2x2s n GLY 5 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2x2s s VAL 6 N 0.00 2.32 0.00 1.61 -7.23 -1.26 -4.89 120.40 110.95 2x2s s VAL 6 Ca 0.00 0.28 0.00 0.00 -1.81 0.00 0.00 61.98 60.45 2x2s s VAL 6 Cb 0.00 -3.16 0.00 0.00 0.56 0.00 0.00 36.38 33.78 2x2s s VAL 6 CO 0.00 0.03 0.00 0.61 -0.31 0.00 0.00 175.10 175.43 2x2s n GLY 7 N 0.62 0.35 3.60 2.32 0.00 -1.00 -5.00 105.19 106.09 2x2s n GLY 7 Ca 0.06 -1.18 -0.35 0.00 0.00 0.00 0.00 46.02 44.54 2x2s n GLY 7 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2x2s s THR 8 N -2.00 4.77 0.06 2.61 2.01 -1.26 -0.43 115.64 121.41 2x2s s THR 8 Ca 0.00 -0.03 0.01 0.00 0.31 0.00 0.00 61.69 61.98 2x2s s THR 8 Cb 0.00 -3.18 -0.03 0.00 0.01 0.00 0.00 72.50 69.30 2x2s s THR 8 CO 0.00 0.42 -0.06 -0.31 -0.69 0.00 0.00 174.62 173.98 2x2s s TYR 9 N 0.74 0.68 -0.01 4.92 2.02 0.08 -4.08 117.35 121.70 2x2s s TYR 9 Ca 0.04 -0.78 -0.22 0.00 -0.37 0.00 0.00 57.07 55.75 2x2s s TYR 9 Cb -0.13 -0.42 -0.05 0.00 -0.40 0.00 0.00 41.96 40.96 2x2s s TYR 9 CO 0.02 -0.18 0.63 -1.21 -1.57 0.00 0.00 175.55 173.24 2x2s s GLU 10 N -2.90 4.37 -0.31 -0.62 2.02 0.23 -0.76 118.70 120.73 2x2s s GLU 10 Ca 0.01 0.80 -0.08 0.00 0.02 0.00 0.00 54.97 55.71 2x2s s GLU 10 Cb -0.01 -3.37 0.00 0.00 0.10 0.00 0.00 34.13 30.86 2x2s s GLU 10 CO -0.04 0.29 0.12 0.42 0.02 0.00 0.00 175.26 176.07 2x2s s ILE 11 N 0.06 4.27 -0.16 -1.63 1.01 -1.26 -1.21 121.20 122.27 2x2s s ILE 11 Ca 0.33 -0.60 0.01 0.00 0.00 0.00 0.00 60.65 60.39 2x2s s ILE 11 Cb -0.18 -3.20 0.00 0.00 0.01 0.00 0.00 42.46 39.09 2x2s s ILE 11 CO 0.18 0.05 -0.17 -0.69 0.00 0.00 0.00 174.94 174.31 2x2s s VAL 12 N 1.55 2.50 0.19 2.92 1.01 0.07 -0.74 120.40 127.89 2x2s s VAL 12 Ca 0.03 -0.82 -0.30 0.00 0.00 0.00 0.00 61.98 60.89 2x2s s VAL 12 Cb -0.17 -2.05 -0.09 0.00 0.00 0.00 0.00 36.38 34.07 2x2s s VAL 12 CO 0.04 0.52 1.31 -2.16 0.00 0.00 0.00 175.10 174.81 2x2s s PRO 13 N 0.91 4.39 0.28 2.72 0.04 -1.26 -0.90 135.00 141.18 2x2s s PRO 13 Ca -0.04 2.04 0.02 0.00 0.04 0.00 0.00 61.00 63.07 2x2s s PRO 13 Cb -0.15 -3.20 0.60 0.00 0.04 0.00 0.00 34.50 31.79 2x2s s PRO 13 CO -0.02 -0.26 1.80 -0.92 0.04 0.00 0.00 177.00 177.64 2x2s h TYR 14 N 5.52 1.06 0.00 0.56 3.20 -1.47 -2.03 116.97 123.81 2x2s h TYR 14 Ca -0.44 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.46 2x2s h TYR 14 Cb 1.21 -0.32 0.00 0.00 1.54 0.00 0.00 36.73 39.16 2x2s h TYR 14 CO 0.62 0.34 -0.05 1.04 -1.64 0.00 0.00 178.16 178.47 2x2s n GLN 15 N -4.71 0.13 -3.09 1.82 6.02 -1.26 -4.35 117.38 111.93 2x2s n GLN 15 Ca 0.20 0.09 -0.20 0.00 -0.01 0.00 0.00 57.00 57.09 2x2s n GLN 15 Cb 0.43 -1.64 -0.03 0.00 1.02 0.00 0.00 30.24 30.02 2x2s n GLN 15 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2x2s n ALA 16 N -1.64 1.56 0.31 -1.58 0.00 -0.78 -4.86 120.51 113.52 2x2s n ALA 16 Ca 0.06 -2.97 0.06 0.00 0.00 0.00 0.00 53.44 50.59 2x2s n ALA 16 Cb 0.38 -0.94 0.27 0.00 0.00 0.00 0.00 19.45 19.17 2x2s n ALA 16 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 2x2s n PRO 17 N 1.18 0.04 0.00 0.00 -0.04 -1.14 -1.08 135.00 133.96 2x2s n PRO 17 Ca 0.19 0.39 0.16 0.00 -0.04 0.00 0.00 63.50 64.19 2x2s n PRO 17 Cb 0.58 -1.60 0.88 0.00 -0.04 0.00 0.00 33.50 33.32 2x2s n PRO 17 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2x2s n SER 18 N -1.69 0.22 -4.71 3.54 3.41 -1.26 -4.86 113.62 108.27 2x2s n SER 18 Ca 0.02 -1.06 -0.24 0.00 -0.26 0.00 0.00 58.87 57.33 2x2s n SER 18 Cb 0.12 -0.00 -0.07 0.00 -0.26 0.00 0.00 64.21 63.99 2x2s n SER 18 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2x2s s LEU 19 N -2.01 3.16 0.27 1.04 1.43 -0.25 -0.87 118.68 121.46 2x2s s LEU 19 Ca 0.46 -0.89 0.02 0.00 -1.03 0.00 0.00 54.13 52.69 2x2s s LEU 19 Cb 0.22 -1.58 -0.03 0.00 0.03 0.00 0.00 46.19 44.82 2x2s s LEU 19 CO 0.37 -0.35 0.23 0.54 0.23 0.00 0.00 176.35 177.37 2x2s s ASN 20 N -3.83 0.91 -0.16 2.29 2.20 0.16 -4.16 114.94 112.35 2x2s s ASN 20 Ca 0.38 -1.56 -0.29 0.00 -0.94 0.00 0.00 52.86 50.45 2x2s s ASN 20 Cb -0.00 0.49 -0.01 0.00 -2.00 0.00 0.00 41.25 39.72 2x2s s ASN 20 CO 0.22 -0.98 1.19 -0.22 -2.94 0.00 0.00 177.10 174.37 2x2s s LEU 21 N -3.26 4.18 -0.07 3.54 2.96 0.08 -1.50 118.68 124.60 2x2s s LEU 21 Ca 0.39 1.63 0.01 0.00 -0.22 0.00 0.00 54.13 55.94 2x2s s LEU 21 Cb 0.04 -3.54 0.02 0.00 0.50 0.00 0.00 46.19 43.21 2x2s s LEU 21 CO 0.20 -0.70 -0.06 0.21 -1.32 0.00 0.00 176.35 174.68 2x2s s ASN 22 N 1.69 1.56 -0.48 3.68 3.84 -0.35 -4.46 114.94 120.42 2x2s s ASN 22 Ca 0.52 -0.20 -0.29 0.00 0.21 0.00 0.00 52.86 53.10 2x2s s ASN 22 Cb -0.20 -0.63 0.03 0.00 -0.55 0.00 0.00 41.25 39.89 2x2s s ASN 22 CO 0.14 -0.08 1.21 0.00 -2.79 0.00 0.00 177.10 175.59 2x2s s ALA 23 N 1.25 3.10 0.09 1.71 0.00 -0.59 -1.49 121.76 125.82 2x2s s ALA 23 Ca -0.05 -0.45 -0.31 0.00 0.00 0.00 0.00 51.96 51.15 2x2s s ALA 23 Cb -0.14 -3.93 -0.10 0.00 0.00 0.00 0.00 23.12 18.95 2x2s s ALA 23 CO -0.02 -2.37 1.85 -0.46 0.00 0.00 0.00 175.76 174.76 2x2s s TRP 24 N 4.79 1.91 0.00 0.00 -0.11 0.05 -1.64 118.94 123.94 2x2s s TRP 24 Ca 0.51 -0.12 0.00 0.00 1.22 0.00 0.00 56.10 57.71 2x2s s TRP 24 Cb -0.09 -4.17 0.00 0.00 -1.50 0.00 0.00 33.47 27.71 2x2s s TRP 24 CO 0.31 -4.97 0.00 0.39 -4.62 0.00 0.00 176.95 168.06 2x2s n GLU 25 N 6.26 0.00 -3.73 5.86 1.02 -1.26 -4.57 120.64 124.22 2x2s n GLU 25 Ca 0.18 0.00 -0.26 0.00 -0.02 0.00 0.00 57.16 57.06 2x2s n GLU 25 Cb 0.39 -0.96 0.06 0.00 -0.02 0.00 0.00 31.44 30.91 2x2s n GLU 25 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2x2s n GLY 26 N -2.00 -0.51 3.94 0.62 0.00 -0.65 -4.99 105.19 101.60 2x2s n GLY 26 Ca 0.00 0.22 -0.24 0.00 0.00 0.00 0.00 46.02 46.01 2x2s n GLY 26 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2x2s s LYS 27 N -6.41 3.01 0.21 1.61 1.02 -1.26 -4.94 119.74 112.98 2x2s s LYS 27 Ca 0.59 -0.38 0.24 0.00 0.02 0.00 0.00 55.97 56.44 2x2s s LYS 27 Cb -0.28 -2.49 0.41 0.00 -0.52 0.00 0.00 37.83 34.96 2x2s s LYS 27 CO 0.78 -0.39 1.45 -0.07 -0.92 0.00 0.00 175.35 176.20 2x2s h LEU 28 N 0.25 0.00 -9.98 3.17 3.38 -1.94 -3.44 115.31 106.76 2x2s h LEU 28 Ca -0.46 -0.09 -0.52 0.00 0.09 0.00 0.00 57.88 56.91 2x2s h LEU 28 Cb 1.25 0.00 0.07 0.00 0.09 0.00 0.00 40.66 42.08 2x2s h LEU 28 CO 0.58 0.04 0.54 -1.61 0.09 0.00 0.00 178.44 178.08 2x2s s GLU 29 N -3.19 3.82 0.71 1.13 8.01 -1.26 -4.95 118.70 122.98 2x2s s GLU 29 Ca 0.06 1.95 -0.14 0.00 0.01 0.00 0.00 54.97 56.86 2x2s s GLU 29 Cb 0.11 -2.56 0.03 0.00 -4.31 0.00 0.00 34.13 27.40 2x2s s GLU 29 CO 0.69 -0.55 1.12 -1.25 0.01 0.00 0.00 175.26 175.28 2x2s s PRO 30 N -2.48 2.45 0.00 0.39 0.04 -1.26 -4.31 135.00 129.82 2x2s s PRO 30 Ca 0.61 1.41 0.00 0.00 0.04 0.00 0.00 61.00 63.06 2x2s s PRO 30 Cb -0.33 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.30 2x2s s PRO 30 CO 0.41 -1.52 0.00 0.41 0.04 0.00 0.00 177.00 176.34 2x2s n GLY 31 N -0.48 1.06 3.65 0.56 0.00 -0.02 -4.90 105.19 105.07 2x2s n GLY 31 Ca 0.11 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.69 2x2s n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2x2s n ALA 32 N -1.68 0.66 -2.03 4.61 0.00 -1.26 -4.58 120.51 116.23 2x2s n ALA 32 Ca 0.00 0.37 -0.28 0.00 0.00 0.00 0.00 53.44 53.53 2x2s n ALA 32 Cb 0.00 -2.16 0.03 0.00 0.00 0.00 0.00 19.45 17.33 2x2s n ALA 32 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 2x2s s VAL 33 N -1.09 3.81 -0.11 0.00 -7.23 -1.26 -0.70 120.40 113.81 2x2s s VAL 33 Ca 0.57 0.22 0.01 0.00 -1.81 0.00 0.00 61.98 60.97 2x2s s VAL 33 Cb -0.62 -3.53 -0.01 0.00 0.56 0.00 0.00 36.38 32.77 2x2s s VAL 33 CO 0.61 -0.60 -0.15 -0.69 -0.31 0.00 0.00 175.10 173.96 2x2s s VAL 34 N -3.08 2.92 0.17 1.32 1.01 -0.73 -0.77 120.40 121.24 2x2s s VAL 34 Ca 0.54 -0.72 0.02 0.00 0.00 0.00 0.00 61.98 61.83 2x2s s VAL 34 Cb -0.11 -2.20 -0.05 0.00 0.00 0.00 0.00 36.38 34.03 2x2s s VAL 34 CO 0.48 0.54 -0.02 -0.13 0.00 0.00 0.00 175.10 175.96 2x2s s ARG 35 N 0.19 1.10 0.51 2.72 0.52 -0.56 -1.88 118.95 121.56 2x2s s ARG 35 Ca -0.09 -1.52 -0.20 0.00 -0.52 0.00 0.00 55.73 53.41 2x2s s ARG 35 Cb -0.15 -0.37 -0.07 0.00 0.52 0.00 0.00 34.95 34.88 2x2s s ARG 35 CO 0.05 -0.08 1.06 0.95 0.02 0.00 0.00 175.30 177.30 2x2s s THR 36 N -3.56 3.66 -0.00 0.02 -4.23 0.04 -1.21 115.64 110.35 2x2s s THR 36 Ca 0.22 1.00 -0.25 0.00 -1.18 0.00 0.00 61.69 61.48 2x2s s THR 36 Cb 0.05 -3.41 0.06 0.00 1.34 0.00 0.00 72.50 70.54 2x2s s THR 36 CO 0.03 -0.25 0.55 -0.47 -0.54 0.00 0.00 174.62 173.94 2x2s s TYR 37 N -1.99 -0.49 0.03 3.99 5.04 -0.56 0.20 117.35 123.57 2x2s s TYR 37 Ca 0.68 0.71 -0.39 0.00 -2.44 0.00 0.00 57.07 55.63 2x2s s TYR 37 Cb -0.18 0.34 -0.19 0.00 0.35 0.00 0.00 41.96 42.28 2x2s s TYR 37 CO 0.23 -0.59 1.13 2.41 -1.34 0.00 0.00 175.55 177.39 2x2s n THR 38 N 0.74 0.06 -0.17 4.34 -1.04 -1.26 -0.67 114.28 116.28 2x2s n THR 38 Ca -0.19 -0.02 -0.03 0.00 -2.04 0.00 0.00 64.05 61.77 2x2s n THR 38 Cb 0.58 -0.23 0.06 0.00 -1.82 0.00 0.00 70.33 68.92 2x2s n THR 38 CO 0.00 0.00 0.00 0.03 -0.64 0.00 0.00 175.07 174.46 2x2s h ARG 39 N 3.38 0.46 -0.46 -2.82 3.08 -1.28 -3.43 114.38 113.31 2x2s h ARG 39 Ca -0.49 -0.03 0.05 0.00 0.07 0.00 0.00 59.98 59.58 2x2s h ARG 39 Cb 1.40 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 31.33 2x2s h ARG 39 CO 0.68 0.30 -0.10 0.41 -1.07 0.00 0.00 179.97 180.20 2x2s n GLY 40 N -1.26 -1.64 0.21 0.04 0.00 -1.26 -4.27 105.19 97.01 2x2s n GLY 40 Ca 0.05 -1.47 0.08 0.00 0.00 0.00 0.00 46.02 44.68 2x2s n GLY 40 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2x2s h ASP 41 N -0.19 0.00 -4.25 1.61 3.32 -2.00 -3.44 116.42 111.47 2x2s h ASP 41 Ca -0.00 0.00 -0.16 0.00 0.02 0.00 0.00 57.03 56.89 2x2s h ASP 41 Cb 0.19 0.00 -0.24 0.00 0.22 0.00 0.00 39.33 39.50 2x2s h ASP 41 CO 0.00 0.29 -0.46 -0.54 -1.72 0.00 0.00 179.24 176.81 2x2s s LYS 42 N -3.70 0.35 0.37 3.56 -0.14 -1.26 -5.15 119.74 113.76 2x2s s LYS 42 Ca -0.00 0.04 -0.26 0.00 -1.36 0.00 0.00 55.97 54.39 2x2s s LYS 42 Cb 0.11 0.16 -0.09 0.00 -1.68 0.00 0.00 37.83 36.33 2x2s s LYS 42 CO 0.66 -0.07 1.09 -1.25 -0.76 0.00 0.00 175.35 175.02 2x2s s PRO 43 N -0.45 4.28 0.57 -1.68 0.04 -1.26 -5.04 135.00 131.46 2x2s s PRO 43 Ca -0.05 1.66 -0.14 0.00 0.04 0.00 0.00 61.00 62.50 2x2s s PRO 43 Cb -0.04 -2.75 -0.06 0.00 0.04 0.00 0.00 34.50 31.70 2x2s s PRO 43 CO 0.01 -0.08 1.01 -1.54 0.04 0.00 0.00 177.00 176.45 2x2s s SER 44 N -1.29 6.31 0.46 6.66 1.04 -1.26 -4.96 113.70 120.66 2x2s s SER 44 Ca 0.54 1.56 0.24 0.00 0.48 0.00 0.00 55.95 58.76 2x2s s SER 44 Cb -0.27 -2.50 1.10 0.00 0.10 0.00 0.00 66.02 64.46 2x2s s SER 44 CO 0.33 -0.80 1.92 0.44 0.98 0.00 0.00 173.24 176.11 2x2s h ASP 45 N 0.36 0.00 0.28 7.02 3.32 -1.96 -0.20 116.42 125.24 2x2s h ASP 45 Ca -0.46 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.59 2x2s h ASP 45 Cb 1.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.74 2x2s h ASP 45 CO 0.61 0.21 0.00 -0.46 -1.72 0.00 0.00 179.24 177.88 2x2s n ASN 46 N -3.57 0.00 -0.15 6.45 6.94 -1.26 -2.49 115.26 121.18 2x2s n ASN 46 Ca -0.01 -0.21 0.09 0.00 -0.02 0.00 0.00 54.58 54.43 2x2s n ASN 46 Cb 0.36 -0.20 0.14 0.00 -2.36 0.00 0.00 39.78 37.72 2x2s n ASN 46 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 2x2s n ALA 47 N -1.20 2.40 -2.42 -2.53 0.00 -0.09 -1.55 120.51 115.12 2x2s n ALA 47 Ca 0.12 -2.64 -0.31 0.00 0.00 0.00 0.00 53.44 50.61 2x2s n ALA 47 Cb 0.14 -0.38 -0.13 0.00 0.00 0.00 0.00 19.45 19.07 2x2s n ALA 47 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 2x2s s LYS 48 N -2.79 2.04 -0.04 0.00 1.02 -1.04 -4.56 119.74 114.38 2x2s s LYS 48 Ca 0.31 -0.99 0.02 0.00 0.02 0.00 0.00 55.97 55.33 2x2s s LYS 48 Cb 0.28 -2.15 0.02 0.00 -0.52 0.00 0.00 37.83 35.46 2x2s s LYS 48 CO 0.02 0.54 -0.07 -1.58 -0.92 0.00 0.00 175.35 173.34 2x2s s TRP 49 N -0.86 0.89 -0.34 3.18 0.52 0.06 -1.11 118.94 121.28 2x2s s TRP 49 Ca 0.13 -0.26 -0.20 0.00 0.02 0.00 0.00 56.10 55.79 2x2s s TRP 49 Cb -0.10 -0.71 -0.00 0.00 -1.15 0.00 0.00 33.47 31.50 2x2s s TRP 49 CO 0.04 -0.17 0.64 -1.14 0.02 0.00 0.00 176.95 176.33 2x2s s GLN 50 N 0.66 3.76 -0.30 4.98 2.00 0.63 -0.74 119.66 130.65 2x2s s GLN 50 Ca -0.10 0.14 -0.26 0.00 -2.00 0.00 0.00 55.36 53.15 2x2s s GLN 50 Cb -0.13 -3.78 0.01 0.00 0.80 0.00 0.00 33.01 29.91 2x2s s GLN 50 CO 0.01 -0.68 0.90 0.08 -0.50 0.00 0.00 175.29 175.09 2x2s s VAL 51 N 2.68 4.70 -0.12 1.34 1.01 0.43 -0.42 120.40 130.03 2x2s s VAL 51 Ca 0.25 1.45 0.01 0.00 0.00 0.00 0.00 61.98 63.69 2x2s s VAL 51 Cb -0.15 -4.24 0.02 0.00 0.00 0.00 0.00 36.38 32.01 2x2s s VAL 51 CO 0.14 -0.30 -0.15 0.00 0.00 0.00 0.00 175.10 174.79 2x2s s ALA 52 N 3.17 1.78 -0.02 5.51 0.00 -0.22 -2.37 121.76 129.61 2x2s s ALA 52 Ca 0.37 -0.81 -0.30 0.00 0.00 0.00 0.00 51.96 51.22 2x2s s ALA 52 Cb -0.14 -0.92 -0.04 0.00 0.00 0.00 0.00 23.12 22.02 2x2s s ALA 52 CO 0.12 -0.18 1.27 -1.17 0.00 0.00 0.00 175.76 175.81 2x2s s LEU 53 N 1.15 4.30 -0.01 0.00 2.96 -1.26 -0.90 118.68 124.93 2x2s s LEU 53 Ca -0.03 1.95 0.06 0.00 -0.22 0.00 0.00 54.13 55.89 2x2s s LEU 53 Cb -0.14 -3.56 -0.09 0.00 0.50 0.00 0.00 46.19 42.90 2x2s s LEU 53 CO -0.05 -0.62 0.15 1.33 -1.32 0.00 0.00 176.35 175.84 2x2s n VAL 54 N 4.55 0.00 -3.55 1.68 0.24 -0.29 -4.94 118.33 116.02 2x2s n VAL 54 Ca 0.11 -0.17 -0.16 0.00 -2.04 0.00 0.00 64.34 62.08 2x2s n VAL 54 Cb 0.45 0.44 -0.06 0.00 -1.47 0.00 0.00 33.84 33.21 2x2s n VAL 54 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2x2s s ALA 55 N -2.31 -1.56 0.00 2.33 0.00 -1.16 -5.00 121.76 114.06 2x2s s ALA 55 Ca -0.02 1.02 0.00 0.00 0.00 0.00 0.00 51.96 52.96 2x2s s ALA 55 Cb 0.04 0.13 0.00 0.00 0.00 0.00 0.00 23.12 23.29 2x2s s ALA 55 CO 0.25 -0.40 0.00 0.41 0.00 0.00 0.00 175.76 176.02 2x2s n GLY 56 N 0.80 0.01 3.59 0.00 0.00 -1.26 -1.14 105.19 107.18 2x2s n GLY 56 Ca -0.19 -1.00 -0.10 0.00 0.00 0.00 0.00 46.02 44.74 2x2s n GLY 56 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2x2s s SER 57 N -4.00 -0.43 0.23 1.61 1.04 -1.26 -4.80 113.70 106.10 2x2s s SER 57 Ca 0.00 -0.23 0.00 0.00 0.48 0.00 0.00 55.95 56.20 2x2s s SER 57 Cb 0.00 0.62 0.00 0.00 0.10 0.00 0.00 66.02 66.74 2x2s s SER 57 CO 0.00 -1.07 0.00 0.61 0.98 0.00 0.00 173.24 173.76 2x2s n GLY 58 N -0.40 -0.23 0.24 7.32 0.00 -1.26 -3.13 105.19 107.73 2x2s n GLY 58 Ca -0.11 -1.03 0.11 0.00 0.00 0.00 0.00 46.02 44.98 2x2s n GLY 58 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2x2s h ASP 59 N 6.73 0.00 -0.06 1.61 5.19 -2.02 -2.25 116.42 125.61 2x2s h ASP 59 Ca 0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 2x2s h ASP 59 Cb 0.00 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.51 2x2s h ASP 59 CO 0.00 0.18 0.00 -1.54 -3.12 0.00 0.00 179.24 174.76 2x2s n SER 60 N -3.66 1.80 -4.66 6.45 3.41 -1.25 -4.44 113.62 111.28 2x2s n SER 60 Ca -0.01 -1.62 -0.39 0.00 -0.26 0.00 0.00 58.87 56.58 2x2s n SER 60 Cb 0.30 -0.03 0.04 0.00 -0.26 0.00 0.00 64.21 64.26 2x2s n SER 60 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2x2s n ALA 61 N 0.41 0.73 -2.60 7.33 0.00 -0.85 -4.76 120.51 120.76 2x2s n ALA 61 Ca 0.18 0.10 -0.33 0.00 0.00 0.00 0.00 53.44 53.39 2x2s n ALA 61 Cb 0.39 -2.20 -0.13 0.00 0.00 0.00 0.00 19.45 17.51 2x2s n ALA 61 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2x2s s GLU 62 N -2.64 2.71 0.04 0.00 2.02 -0.29 -4.33 118.70 116.20 2x2s s GLU 62 Ca 0.71 -0.67 0.05 0.00 0.02 0.00 0.00 54.97 55.09 2x2s s GLU 62 Cb -0.45 -2.46 -0.02 0.00 0.10 0.00 0.00 34.13 31.30 2x2s s GLU 62 CO 0.50 0.55 -0.15 0.71 0.02 0.00 0.00 175.26 176.89 2x2s s TYR 63 N -0.54 1.33 0.29 1.61 2.02 0.12 -1.13 117.35 121.04 2x2s s TYR 63 Ca 0.08 -0.35 -0.21 0.00 -0.37 0.00 0.00 57.07 56.22 2x2s s TYR 63 Cb -0.12 -0.80 -0.09 0.00 -0.40 0.00 0.00 41.96 40.56 2x2s s TYR 63 CO 0.02 0.04 0.80 -0.51 -1.57 0.00 0.00 175.55 174.33 2x2s s LEU 64 N -1.07 4.25 -0.37 -1.29 1.43 -0.08 -0.93 118.68 120.62 2x2s s LEU 64 Ca 0.03 1.53 0.02 0.00 -1.03 0.00 0.00 54.13 54.68 2x2s s LEU 64 Cb -0.08 -3.88 0.10 0.00 0.03 0.00 0.00 46.19 42.37 2x2s s LEU 64 CO 0.01 -0.08 0.10 -0.63 0.23 0.00 0.00 176.35 175.99 2x2s s ILE 65 N -1.70 2.55 -0.23 -0.59 1.01 -1.26 -1.06 121.20 119.93 2x2s s ILE 65 Ca 0.49 -2.33 -0.08 0.00 0.00 0.00 0.00 60.65 58.72 2x2s s ILE 65 Cb -0.15 -2.84 -0.04 0.00 0.01 0.00 0.00 42.46 39.44 2x2s s ILE 65 CO 0.20 -0.63 0.10 -0.63 0.00 0.00 0.00 174.94 173.98 2x2s s ILE 66 N 0.89 4.83 0.21 2.92 1.01 0.45 -0.83 121.20 130.68 2x2s s ILE 66 Ca 0.11 -0.01 -0.31 0.00 0.00 0.00 0.00 60.65 60.44 2x2s s ILE 66 Cb -0.20 -3.23 -0.11 0.00 0.01 0.00 0.00 42.46 38.93 2x2s s ILE 66 CO -0.07 0.37 1.61 0.21 0.00 0.00 0.00 174.94 177.06 2x2s s ASN 67 N 1.05 6.49 0.23 3.58 3.84 0.21 -0.27 114.94 130.07 2x2s s ASN 67 Ca 0.05 2.76 -0.02 0.00 0.21 0.00 0.00 52.86 55.86 2x2s s ASN 67 Cb -0.14 -2.61 0.24 0.00 -0.55 0.00 0.00 41.25 38.19 2x2s s ASN 67 CO 0.04 -0.87 1.64 0.58 -2.79 0.00 0.00 177.10 175.69 2x2s h VAL 68 N 3.79 1.28 -0.02 -5.21 2.07 -1.19 0.02 116.25 116.99 2x2s h VAL 68 Ca -0.44 -1.39 -0.02 0.00 0.82 0.00 0.00 66.70 65.67 2x2s h VAL 68 Cb 1.21 1.34 0.00 0.00 -1.52 0.00 0.00 31.29 32.32 2x2s h VAL 68 CO 0.89 0.45 -0.08 -0.74 0.02 0.00 0.00 177.57 178.12 2x2s h HIS 69 N 0.56 0.11 0.00 1.57 -0.00 -1.73 -3.38 115.15 112.28 2x2s h HIS 69 Ca 0.07 -0.05 -0.03 0.00 -0.00 0.00 0.00 60.37 60.36 2x2s h HIS 69 Cb 0.77 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.41 28.16 2x2s h HIS 69 CO 0.03 0.72 -1.82 -1.13 -0.00 0.00 0.00 177.93 175.74 2x2s n SER 70 N -4.69 0.19 0.00 3.26 3.41 -1.23 -4.98 113.62 109.59 2x2s n SER 70 Ca -0.09 0.08 0.00 0.00 -0.26 0.00 0.00 58.87 58.60 2x2s n SER 70 Cb 0.37 1.56 0.00 0.00 -0.26 0.00 0.00 64.21 65.87 2x2s n SER 70 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2x2s n GLY 71 N 1.29 0.47 3.88 5.00 0.00 -0.01 -5.01 105.19 110.81 2x2s n GLY 71 Ca -0.06 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.67 2x2s n GLY 71 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2x2s s TYR 72 N -2.23 3.51 -0.16 1.61 2.02 -1.26 -4.67 117.35 116.18 2x2s s TYR 72 Ca 0.00 1.05 -0.11 0.00 -0.37 0.00 0.00 57.07 57.64 2x2s s TYR 72 Cb 0.00 -2.47 -0.05 0.00 -0.40 0.00 0.00 41.96 39.04 2x2s s TYR 72 CO 0.00 -0.25 0.20 -0.06 -1.57 0.00 0.00 175.55 173.87 2x2s s PHE 73 N -2.60 3.49 0.06 2.71 0.08 -1.25 -0.62 117.98 119.85 2x2s s PHE 73 Ca 0.51 0.50 -0.32 0.00 0.12 0.00 0.00 56.93 57.74 2x2s s PHE 73 Cb -0.10 -2.17 -0.11 0.00 -0.57 0.00 0.00 43.02 40.06 2x2s s PHE 73 CO 0.38 0.41 1.82 -0.11 -0.10 0.00 0.00 175.22 177.61 2x2s n LEU 74 N 3.05 3.71 -3.96 -0.37 7.94 -0.01 -4.04 117.00 123.33 2x2s n LEU 74 Ca -0.16 0.99 -0.15 0.00 -1.11 0.00 0.00 56.01 55.58 2x2s n LEU 74 Cb 0.53 -1.47 -0.14 0.00 0.53 0.00 0.00 43.42 42.86 2x2s n LEU 74 CO 0.36 0.03 -0.40 -0.89 -1.11 0.00 0.00 177.39 175.38 2x2s s THR 75 N 2.96 0.38 -0.21 1.96 2.01 0.54 -4.51 115.64 118.77 2x2s s THR 75 Ca 0.85 -0.25 -0.15 0.00 0.31 0.00 0.00 61.69 62.45 2x2s s THR 75 Cb -0.57 -0.33 -0.04 0.00 0.01 0.00 0.00 72.50 71.56 2x2s s THR 75 CO 0.42 0.08 0.35 0.00 -0.69 0.00 0.00 174.62 174.78 2x2s s ALA 76 N -0.18 3.57 -0.09 7.40 0.00 -0.88 -1.95 121.76 129.61 2x2s s ALA 76 Ca 0.01 -0.58 0.12 0.00 0.00 0.00 0.00 51.96 51.51 2x2s s ALA 76 Cb -0.02 -2.57 -0.18 0.00 0.00 0.00 0.00 23.12 20.35 2x2s s ALA 76 CO -0.00 -0.26 0.13 0.25 0.00 0.00 0.00 175.76 175.88 2x2s n THR 77 N 4.29 0.59 -3.73 0.00 -2.24 -1.26 -4.81 114.28 107.13 2x2s n THR 77 Ca -0.10 -0.47 -0.14 0.00 -2.27 0.00 0.00 64.05 61.07 2x2s n THR 77 Cb 0.51 -0.38 -0.08 0.00 -2.10 0.00 0.00 70.33 68.28 2x2s n THR 77 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 2x2s s LYS 78 N -2.53 0.71 0.29 -0.78 1.02 -1.26 -5.13 119.74 112.05 2x2s s LYS 78 Ca -0.06 -0.09 -0.30 0.00 0.02 0.00 0.00 55.97 55.54 2x2s s LYS 78 Cb 0.06 0.32 -0.12 0.00 -0.52 0.00 0.00 37.83 37.57 2x2s s LYS 78 CO 0.55 -0.20 1.55 0.39 -0.92 0.00 0.00 175.35 176.72 2x2s n GLU 79 N 1.31 2.56 -3.77 1.68 1.02 -1.26 -3.23 120.64 118.95 2x2s n GLU 79 Ca -0.21 0.91 -0.24 0.00 -0.02 0.00 0.00 57.16 57.60 2x2s n GLU 79 Cb 0.56 -2.66 0.02 0.00 -0.02 0.00 0.00 31.44 29.34 2x2s n GLU 79 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 2x2s n ASN 80 N 2.10 -1.77 -3.89 1.62 3.02 0.80 -4.97 115.26 112.16 2x2s n ASN 80 Ca 0.09 -0.92 -0.10 0.00 -0.03 0.00 0.00 54.58 53.62 2x2s n ASN 80 Cb 0.36 -3.63 -0.09 0.00 -0.61 0.00 0.00 39.78 35.80 2x2s n ASN 80 CO 0.00 0.00 0.00 -2.28 -2.62 0.00 0.00 177.26 172.36 2x2s s HIS 81 N -3.72 0.11 0.37 3.10 2.46 -1.04 -4.95 115.29 111.61 2x2s s HIS 81 Ca 0.10 -0.33 -0.28 0.00 0.47 0.00 0.00 55.06 55.02 2x2s s HIS 81 Cb -0.03 -0.08 -0.11 0.00 -0.13 0.00 0.00 32.58 32.22 2x2s s HIS 81 CO 0.84 -0.36 1.43 1.51 -2.47 0.00 0.00 174.74 175.70 2x2s n ILE 82 N 0.95 2.01 -2.27 0.89 3.06 -1.26 -1.02 119.36 121.72 2x2s n ILE 82 Ca -0.20 -0.50 -0.28 0.00 -2.50 0.00 0.00 62.75 59.27 2x2s n ILE 82 Cb 0.58 -1.87 0.03 0.00 0.54 0.00 0.00 39.64 38.92 2x2s n ILE 82 CO 0.00 0.00 0.00 0.68 -2.50 0.00 0.00 176.55 174.73 2x2s s VAL 83 N -1.11 3.81 0.29 9.51 -7.23 -0.11 -4.63 120.40 120.92 2x2s s VAL 83 Ca 0.54 0.19 -0.09 0.00 -1.81 0.00 0.00 61.98 60.80 2x2s s VAL 83 Cb -0.50 -3.53 0.00 0.00 0.56 0.00 0.00 36.38 32.92 2x2s s VAL 83 CO 0.63 -0.58 0.48 -0.94 -0.31 0.00 0.00 175.10 174.38 2x2s s SER 84 N -4.29 0.26 -0.64 4.85 1.04 -0.82 -1.77 113.70 112.31 2x2s s SER 84 Ca 0.54 -1.15 0.06 0.00 0.48 0.00 0.00 55.95 55.88 2x2s s SER 84 Cb -0.11 0.62 0.23 0.00 0.10 0.00 0.00 66.02 66.87 2x2s s SER 84 CO 0.47 -1.22 0.69 0.35 0.98 0.00 0.00 173.24 174.52 2x2s n THR 85 N -0.45 2.14 -1.53 2.02 -2.24 0.12 -0.34 114.28 114.01 2x2s n THR 85 Ca -0.01 -5.12 -0.29 0.00 -2.27 0.00 0.00 64.05 56.36 2x2s n THR 85 Cb 0.62 -2.11 0.12 0.00 -2.10 0.00 0.00 70.33 66.86 2x2s n THR 85 CO 0.00 0.00 0.00 -2.16 -0.57 0.00 0.00 175.07 172.34 2x2s s PRO 86 N -2.25 1.37 -0.01 -0.78 0.04 -1.26 -0.84 135.00 131.27 2x2s s PRO 86 Ca 0.37 0.38 -0.30 0.00 0.04 0.00 0.00 61.00 61.49 2x2s s PRO 86 Cb 0.11 -1.86 -0.05 0.00 0.04 0.00 0.00 34.50 32.75 2x2s s PRO 86 CO -0.04 -2.06 1.34 -1.14 0.04 0.00 0.00 177.00 175.13 2x2s s GLN 87 N -5.24 4.31 -0.01 4.56 0.74 -1.26 -3.92 119.66 118.83 2x2s s GLN 87 Ca 0.63 1.88 -0.25 0.00 0.05 0.00 0.00 55.36 57.66 2x2s s GLN 87 Cb -0.15 -3.55 0.06 0.00 1.10 0.00 0.00 33.01 30.47 2x2s s GLN 87 CO 0.54 -0.53 0.57 -1.50 -0.55 0.00 0.00 175.29 173.82 2x2s s ILE 88 N 2.27 0.02 0.40 -2.34 2.07 -1.26 -5.08 121.20 117.28 2x2s s ILE 88 Ca 0.61 -0.15 -0.26 0.00 -1.41 0.00 0.00 60.65 59.44 2x2s s ILE 88 Cb -0.30 -0.93 -0.09 0.00 0.13 0.00 0.00 42.46 41.28 2x2s s ILE 88 CO 0.25 -0.08 1.29 -0.55 -1.91 0.00 0.00 174.94 173.94 2x2s s SER 89 N -1.50 6.36 0.13 4.50 0.15 -1.26 -4.90 113.70 117.18 2x2s s SER 89 Ca -0.09 2.63 0.15 0.00 0.70 0.00 0.00 55.95 59.34 2x2s s SER 89 Cb -0.01 -2.64 0.68 0.00 -1.71 0.00 0.00 66.02 62.34 2x2s s SER 89 CO 0.05 -0.81 1.46 -0.81 1.20 0.00 0.00 173.24 174.33 2x2s n PRO 90 N 0.18 0.08 0.00 5.44 -0.04 -1.26 -2.03 135.00 137.37 2x2s n PRO 90 Ca 0.03 0.42 0.13 0.00 -0.04 0.00 0.00 63.50 64.05 2x2s n PRO 90 Cb 0.44 -1.68 0.35 0.00 -0.04 0.00 0.00 33.50 32.56 2x2s n PRO 90 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2x2s n THR 91 N -1.84 0.00 -2.43 0.52 -2.24 -1.26 -4.90 114.28 102.13 2x2s n THR 91 Ca 0.01 -0.26 -0.43 0.00 -2.27 0.00 0.00 64.05 61.11 2x2s n THR 91 Cb 0.12 0.73 -0.02 0.00 -2.10 0.00 0.00 70.33 69.06 2x2s n THR 91 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2x2s s ASP 92 N -2.19 6.99 0.58 3.42 -1.08 -0.86 -4.91 116.67 118.62 2x2s s ASP 92 Ca 0.30 1.78 0.31 0.00 -0.52 0.00 0.00 52.55 54.42 2x2s s ASP 92 Cb 0.20 -2.55 1.77 0.00 -1.46 0.00 0.00 42.92 40.88 2x2s s ASP 92 CO 0.41 -0.67 2.21 1.55 0.52 0.00 0.00 175.17 179.19 2x2s h PRO 93 N 7.81 0.00 0.00 4.34 0.13 -1.90 -1.33 132.00 141.05 2x2s h PRO 93 Ca -0.31 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 2x2s h PRO 93 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 2x2s h PRO 93 CO 0.92 0.04 0.00 0.66 -0.23 0.00 0.00 178.00 179.38 2x2s h SER 94 N 0.00 0.00 -0.39 1.44 4.64 -1.91 -1.91 113.55 115.43 2x2s h SER 94 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2x2s h SER 94 Cb 0.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 2x2s h SER 94 CO 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 175.96 2x2s n ALA 95 N -1.86 2.42 -2.57 5.18 0.00 -0.50 -2.08 120.51 121.10 2x2s n ALA 95 Ca 0.01 -1.00 -0.33 0.00 0.00 0.00 0.00 53.44 52.12 2x2s n ALA 95 Cb 0.22 -0.87 -0.11 0.00 0.00 0.00 0.00 19.45 18.68 2x2s n ALA 95 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 2x2s s ARG 96 N -1.50 2.62 0.02 0.00 0.52 -0.72 -4.47 118.95 115.43 2x2s s ARG 96 Ca 0.39 -0.64 0.01 0.00 -0.52 0.00 0.00 55.73 54.97 2x2s s ARG 96 Cb 0.23 -2.52 -0.02 0.00 0.52 0.00 0.00 34.95 33.17 2x2s s ARG 96 CO 0.32 0.63 -0.06 -1.58 0.02 0.00 0.00 175.30 174.64 2x2s s TRP 97 N -0.87 0.48 0.01 -0.53 0.52 -0.11 -0.61 118.94 117.84 2x2s s TRP 97 Ca 0.14 -0.39 0.00 0.00 0.02 0.00 0.00 56.10 55.87 2x2s s TRP 97 Cb -0.11 -0.30 -0.04 0.00 -1.15 0.00 0.00 33.47 31.87 2x2s s TRP 97 CO 0.04 -0.09 0.08 0.95 0.02 0.00 0.00 176.95 177.95 2x2s s THR 98 N -1.06 4.68 -0.24 2.01 -4.23 0.35 -0.70 115.64 116.45 2x2s s THR 98 Ca -0.08 -0.48 0.01 0.00 -1.18 0.00 0.00 61.69 59.96 2x2s s THR 98 Cb -0.08 -3.16 0.06 0.00 1.34 0.00 0.00 72.50 70.66 2x2s s THR 98 CO -0.00 0.31 -0.08 -0.63 -0.54 0.00 0.00 174.62 173.68 2x2s s ILE 99 N -1.23 1.74 0.01 2.99 1.01 -1.26 -0.38 121.20 124.08 2x2s s ILE 99 Ca 0.24 -1.34 0.06 0.00 0.00 0.00 0.00 60.65 59.61 2x2s s ILE 99 Cb -0.12 -1.94 -0.02 0.00 0.01 0.00 0.00 42.46 40.39 2x2s s ILE 99 CO 0.16 -0.06 -0.18 -0.54 0.00 0.00 0.00 174.94 174.32 2x2s s LYS 100 N 1.30 1.30 0.24 2.79 1.02 -0.67 -4.85 119.74 120.87 2x2s s LYS 100 Ca -0.06 -0.74 -0.31 0.00 0.02 0.00 0.00 55.97 54.88 2x2s s LYS 100 Cb -0.19 -1.31 -0.13 0.00 -0.52 0.00 0.00 37.83 35.67 2x2s s LYS 100 CO -0.06 0.35 1.41 -2.30 -0.92 0.00 0.00 175.35 173.82 2x2s n PRO 101 N 2.28 2.03 0.12 -1.68 -0.02 -1.26 -0.50 135.00 135.97 2x2s n PRO 101 Ca -0.16 0.72 -0.02 0.00 -2.02 0.00 0.00 63.50 62.02 2x2s n PRO 101 Cb 0.54 -2.38 0.15 0.00 -0.02 0.00 0.00 33.50 31.79 2x2s n PRO 101 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2x2s h ALA 102 N 4.23 0.94 -3.23 3.55 0.00 -1.29 -3.44 119.26 120.01 2x2s h ALA 102 Ca -0.45 -0.57 -0.36 0.00 0.00 0.00 0.00 54.91 53.53 2x2s h ALA 102 Cb 1.28 -0.10 -0.21 0.00 0.00 0.00 0.00 17.79 18.76 2x2s h ALA 102 CO 0.76 0.77 -0.76 0.95 0.00 0.00 0.00 179.25 180.97 2x2s s THR 103 N -3.63 0.95 0.77 0.00 -4.23 -1.26 -4.99 115.64 103.25 2x2s s THR 103 Ca -0.02 -1.31 -0.11 0.00 -1.18 0.00 0.00 61.69 59.07 2x2s s THR 103 Cb 0.12 -1.01 0.05 0.00 1.34 0.00 0.00 72.50 73.01 2x2s s THR 103 CO 0.77 -0.32 1.08 0.42 -0.54 0.00 0.00 174.62 176.04 2x2s s THR 104 N -1.50 3.40 -0.98 3.99 -4.23 -1.26 -4.04 115.64 111.02 2x2s s THR 104 Ca -0.03 0.45 0.00 0.00 -1.18 0.00 0.00 61.69 60.94 2x2s s THR 104 Cb -0.09 -3.13 0.00 0.00 1.34 0.00 0.00 72.50 70.62 2x2s s THR 104 CO 0.01 -0.59 0.00 1.41 -0.54 0.00 0.00 174.62 174.91 2x2s n HIS 105 N -3.39 -0.22 -3.63 3.99 8.25 -1.26 -5.01 115.22 113.95 2x2s n HIS 105 Ca 0.07 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.43 2x2s n HIS 105 Cb 0.55 -2.17 -0.04 0.00 1.12 0.00 0.00 29.99 29.45 2x2s n HIS 105 CO 0.00 0.00 0.00 1.14 0.64 0.00 0.00 176.34 178.12 2x2s s GLN 106 N -3.62 1.23 -0.23 -0.41 1.03 -1.26 -5.09 119.66 111.32 2x2s s GLN 106 Ca 0.00 -0.72 0.23 0.00 0.04 0.00 0.00 55.36 54.92 2x2s s GLN 106 Cb 0.00 0.52 0.50 0.00 0.03 0.00 0.00 33.01 34.06 2x2s s GLN 106 CO 0.00 -0.51 1.12 0.98 -2.54 0.00 0.00 175.29 174.34 2x2s n TYR 107 N -0.30 1.10 0.00 9.60 9.36 -1.26 -4.87 117.16 130.79 2x2s n TYR 107 Ca -0.14 -1.93 0.00 0.00 3.32 0.00 0.00 57.90 59.15 2x2s n TYR 107 Cb 0.63 -0.22 0.00 0.00 -0.63 0.00 0.00 39.34 39.13 2x2s n TYR 107 CO 0.00 0.00 0.00 0.39 0.22 0.00 0.00 176.86 177.47 2x2s n GLU 108 N -0.46 2.75 -4.85 2.98 1.02 -1.26 -4.63 120.64 116.18 2x2s n GLU 108 Ca 0.07 0.00 -0.33 0.00 -0.02 0.00 0.00 57.16 56.88 2x2s n GLU 108 Cb 0.84 -0.87 -0.14 0.00 -0.02 0.00 0.00 31.44 31.25 2x2s n GLU 108 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 2x2s s VAL 109 N -1.70 2.97 0.09 2.62 1.01 -1.26 -4.54 120.40 119.59 2x2s s VAL 109 Ca 0.00 -0.71 0.05 0.00 0.00 0.00 0.00 61.98 61.32 2x2s s VAL 109 Cb 0.00 -2.21 -0.03 0.00 0.00 0.00 0.00 36.38 34.13 2x2s s VAL 109 CO 0.00 0.54 -0.12 -0.36 0.00 0.00 0.00 175.10 175.16 2x2s s PHE 110 N 0.07 1.17 0.12 5.22 0.08 -0.09 -0.84 117.98 123.70 2x2s s PHE 110 Ca -0.06 -0.57 0.00 0.00 0.12 0.00 0.00 56.93 56.43 2x2s s PHE 110 Cb -0.15 -0.64 -0.04 0.00 -0.57 0.00 0.00 43.02 41.63 2x2s s PHE 110 CO 0.05 0.05 0.28 0.95 -0.10 0.00 0.00 175.22 176.44 2x2s s THR 111 N -2.00 5.32 -0.26 0.64 -4.23 0.35 -0.50 115.64 114.96 2x2s s THR 111 Ca 0.03 -0.43 0.01 0.00 -1.18 0.00 0.00 61.69 60.13 2x2s s THR 111 Cb -0.06 -3.68 0.07 0.00 1.34 0.00 0.00 72.50 70.17 2x2s s THR 111 CO 0.01 0.01 -0.03 -0.63 -0.54 0.00 0.00 174.62 173.44 2x2s s ILE 112 N -1.65 1.69 -0.16 2.99 1.01 -1.26 -1.66 121.20 122.15 2x2s s ILE 112 Ca 0.36 -1.47 -0.01 0.00 0.00 0.00 0.00 60.65 59.53 2x2s s ILE 112 Cb -0.12 -1.99 -0.01 0.00 0.01 0.00 0.00 42.46 40.35 2x2s s ILE 112 CO 0.28 -0.21 -0.11 0.20 0.00 0.00 0.00 174.94 175.09 2x2s s ASN 113 N 1.29 4.00 0.42 3.58 0.01 0.49 -1.06 114.94 123.67 2x2s s ASN 113 Ca -0.03 -0.38 -0.25 0.00 -0.71 0.00 0.00 52.86 51.50 2x2s s ASN 113 Cb -0.19 -1.63 -0.08 0.00 0.41 0.00 0.00 41.25 39.76 2x2s s ASN 113 CO -0.08 0.09 1.21 0.21 -1.51 0.00 0.00 177.10 177.02 2x2s s ASN 114 N 0.78 6.32 0.45 -1.22 3.84 -0.02 -0.49 114.94 124.59 2x2s s ASN 114 Ca -0.04 2.43 0.16 0.00 0.21 0.00 0.00 52.86 55.61 2x2s s ASN 114 Cb -0.15 -2.62 1.04 0.00 -0.55 0.00 0.00 41.25 38.97 2x2s s ASN 114 CO 0.01 -0.82 1.99 0.50 -2.79 0.00 0.00 177.10 175.98 2x2s h LYS 115 N 2.43 0.00 -6.40 0.43 3.64 -0.97 -3.34 116.57 112.36 2x2s h LYS 115 Ca -0.49 0.00 -0.54 0.00 -1.27 0.00 0.00 60.65 58.35 2x2s h LYS 115 Cb 1.24 0.00 -0.08 0.00 -0.41 0.00 0.00 32.23 32.99 2x2s h LYS 115 CO 0.62 0.19 1.05 0.08 -2.27 0.00 0.00 179.45 179.12 2x2s s VAL 116 N -4.53 3.77 0.30 2.00 1.01 -1.26 -4.90 120.40 116.79 2x2s s VAL 116 Ca -0.04 0.51 0.05 0.00 0.00 0.00 0.00 61.98 62.51 2x2s s VAL 116 Cb 0.15 -4.85 0.29 0.00 0.00 0.00 0.00 36.38 31.97 2x2s s VAL 116 CO 0.68 -1.72 1.74 0.28 0.00 0.00 0.00 175.10 176.08 2x2s h SER 117 N 10.07 0.62 0.87 3.32 0.02 -1.95 0.23 113.55 126.73 2x2s h SER 117 Ca -0.27 0.12 0.00 0.00 -0.84 0.00 0.00 61.79 60.80 2x2s h SER 117 Cb 1.05 0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.62 2x2s h SER 117 CO 1.26 0.16 0.00 -0.33 -1.14 0.00 0.00 176.83 176.78 2x2s h GLU 118 N 0.61 0.00 0.00 3.45 3.07 -1.90 -2.06 114.58 117.75 2x2s h GLU 118 Ca 0.58 0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 59.44 2x2s h GLU 118 Cb 0.99 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 28.90 2x2s h GLU 118 CO -0.44 0.00 -0.17 -0.07 -1.40 0.00 0.00 179.01 176.94 2x2s h LEU 119 N 0.00 0.00 0.00 1.33 3.38 -1.29 -3.45 115.31 115.28 2x2s h LEU 119 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2x2s h LEU 119 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 2x2s h LEU 119 CO 0.00 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.14 2x2s n GLY 120 N 1.11 0.39 3.46 0.83 0.00 -0.78 -3.28 105.19 106.92 2x2s n GLY 120 Ca 0.03 -1.07 -0.29 0.00 0.00 0.00 0.00 46.02 44.70 2x2s n GLY 120 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2x2s s GLN 121 N 0.00 1.67 0.04 1.61 -0.21 -0.21 -0.85 119.66 121.72 2x2s s GLN 121 Ca 0.00 -1.27 -0.30 0.00 0.02 0.00 0.00 55.36 53.80 2x2s s GLN 121 Cb 0.00 -2.03 -0.07 0.00 1.00 0.00 0.00 33.01 31.91 2x2s s GLN 121 CO 0.00 0.46 1.51 -1.17 -2.12 0.00 0.00 175.29 173.97 2x2s s LEU 122 N -2.24 4.34 -0.01 2.90 2.96 -0.22 -1.48 118.68 124.92 2x2s s LEU 122 Ca 0.18 2.28 0.00 0.00 -0.22 0.00 0.00 54.13 56.37 2x2s s LEU 122 Cb -0.10 -3.56 0.02 0.00 0.50 0.00 0.00 46.19 43.05 2x2s s LEU 122 CO 0.09 -0.79 0.01 -0.89 -1.32 0.00 0.00 176.35 173.46 2x2s s THR 123 N 2.43 0.02 -0.24 3.68 2.01 0.19 -4.42 115.64 119.31 2x2s s THR 123 Ca 0.68 0.11 -0.29 0.00 0.31 0.00 0.00 61.69 62.50 2x2s s THR 123 Cb -0.35 -0.10 0.01 0.00 0.01 0.00 0.00 72.50 72.07 2x2s s THR 123 CO 0.29 0.07 1.04 -0.69 -0.69 0.00 0.00 174.62 174.64 2x2s s VAL 124 N 0.69 4.67 0.17 3.82 1.01 -0.07 -0.28 120.40 130.42 2x2s s VAL 124 Ca -0.06 2.00 -0.34 0.00 0.00 0.00 0.00 61.98 63.58 2x2s s VAL 124 Cb -0.09 -4.31 -0.14 0.00 0.00 0.00 0.00 36.38 31.84 2x2s s VAL 124 CO -0.02 -0.20 1.52 1.17 0.00 0.00 0.00 175.10 177.57 2x2s n LYS 125 N 6.35 2.02 -2.07 2.72 4.81 -0.25 -2.49 118.16 129.25 2x2s n LYS 125 Ca 0.12 0.73 -0.18 0.00 -0.87 0.00 0.00 58.31 58.10 2x2s n LYS 125 Cb 0.46 -2.46 -0.04 0.00 0.02 0.00 0.00 35.03 33.02 2x2s n LYS 125 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 2x2s n ASP 126 N 3.06 -5.09 -2.25 3.14 8.00 -1.26 -1.96 116.55 120.19 2x2s n ASP 126 Ca 0.16 0.21 -0.20 0.00 0.71 0.00 0.00 54.79 55.67 2x2s n ASP 126 Cb 0.28 -4.37 -0.02 0.00 -0.02 0.00 0.00 41.12 36.99 2x2s n ASP 126 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 2x2s n TYR 127 N -3.18 -0.88 -1.89 1.24 4.01 -1.04 -4.90 117.16 110.52 2x2s n TYR 127 Ca -0.20 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.13 2x2s n TYR 127 Cb 0.64 -3.74 -0.01 0.00 -0.31 0.00 0.00 39.34 35.92 2x2s n TYR 127 CO 0.00 0.00 0.00 0.45 -0.46 0.00 0.00 176.86 176.85 2x2s s SER 128 N -2.16 6.47 -0.02 7.72 0.15 -0.83 -4.91 113.70 120.12 2x2s s SER 128 Ca 0.00 2.94 0.13 0.00 0.70 0.00 0.00 55.95 59.72 2x2s s SER 128 Cb 0.00 -2.66 0.37 0.00 -1.71 0.00 0.00 66.02 62.02 2x2s s SER 128 CO 0.00 -0.78 1.31 0.35 1.20 0.00 0.00 173.24 175.32 2x2s n THR 129 N 0.65 1.14 -3.81 6.45 -2.24 -1.26 -4.83 114.28 110.37 2x2s n THR 129 Ca 0.01 -1.08 -0.35 0.00 -2.27 0.00 0.00 64.05 60.36 2x2s n THR 129 Cb 0.40 0.42 -0.05 0.00 -2.10 0.00 0.00 70.33 69.00 2x2s n THR 129 CO 0.00 0.00 0.00 -2.28 -0.57 0.00 0.00 175.07 172.22 2x2s s HIS 130 N -1.18 3.58 0.46 4.78 5.04 -1.26 -4.91 115.29 121.81 2x2s s HIS 130 Ca 0.28 0.53 -0.23 0.00 -1.54 0.00 0.00 55.06 54.11 2x2s s HIS 130 Cb 0.16 -1.95 -0.09 0.00 0.04 0.00 0.00 32.58 30.73 2x2s s HIS 130 CO 0.17 0.66 0.97 0.45 -2.34 0.00 0.00 174.74 174.65 2x2s n SER 131 N 1.33 1.01 0.00 9.88 2.88 -1.26 -3.46 113.62 124.01 2x2s n SER 131 Ca -0.14 0.97 0.00 0.00 -1.33 0.00 0.00 58.87 58.38 2x2s n SER 131 Cb 0.53 -1.35 0.00 0.00 -0.75 0.00 0.00 64.21 62.65 2x2s n SER 131 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2x2s n GLY 132 N 1.24 0.71 3.76 0.46 0.00 0.13 -4.97 105.19 106.52 2x2s n GLY 132 Ca 0.10 -0.13 -0.39 0.00 0.00 0.00 0.00 46.02 45.60 2x2s n GLY 132 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2x2s s ALA 133 N -2.00 3.31 0.38 4.61 0.00 -1.22 -4.76 121.76 122.08 2x2s s ALA 133 Ca 0.00 0.66 -0.27 0.00 0.00 0.00 0.00 51.96 52.35 2x2s s ALA 133 Cb 0.00 -3.23 -0.09 0.00 0.00 0.00 0.00 23.12 19.79 2x2s s ALA 133 CO 0.00 0.10 1.32 -0.51 0.00 0.00 0.00 175.76 176.67 2x2s s ASP 134 N -1.23 6.47 -0.22 0.00 1.01 -1.26 -0.78 116.67 120.66 2x2s s ASP 134 Ca 0.45 2.71 -0.05 0.00 0.71 0.00 0.00 52.55 56.36 2x2s s ASP 134 Cb -0.25 -2.65 -0.02 0.00 1.01 0.00 0.00 42.92 41.01 2x2s s ASP 134 CO 0.32 -0.74 0.01 -0.69 0.21 0.00 0.00 175.17 174.28 2x2s s VAL 135 N -1.20 3.96 0.27 -1.27 1.01 -0.79 -1.09 120.40 121.28 2x2s s VAL 135 Ca 0.54 -0.30 0.08 0.00 0.00 0.00 0.00 61.98 62.29 2x2s s VAL 135 Cb -0.40 -2.81 -0.04 0.00 0.00 0.00 0.00 36.38 33.14 2x2s s VAL 135 CO 0.52 0.40 0.15 -0.76 0.00 0.00 0.00 175.10 175.42 2x2s s LEU 136 N 1.24 3.61 -0.36 3.92 1.43 0.62 -0.93 118.68 128.21 2x2s s LEU 136 Ca 0.04 -0.40 -0.16 0.00 -1.03 0.00 0.00 54.13 52.58 2x2s s LEU 136 Cb -0.15 -2.15 -0.00 0.00 0.03 0.00 0.00 46.19 43.92 2x2s s LEU 136 CO 0.01 -0.07 0.37 -0.94 0.23 0.00 0.00 176.35 175.95 2x2s s SER 137 N -3.82 6.17 0.18 2.29 1.04 -0.19 -0.63 113.70 118.74 2x2s s SER 137 Ca 0.34 -0.38 0.03 0.00 0.48 0.00 0.00 55.95 56.42 2x2s s SER 137 Cb -0.07 -2.20 -0.05 0.00 0.10 0.00 0.00 66.02 63.80 2x2s s SER 137 CO 0.24 -0.40 -0.04 0.00 0.98 0.00 0.00 173.24 174.02 2x2s s ALA 138 N 2.02 1.51 -0.01 5.32 0.00 -0.55 -0.14 121.76 129.90 2x2s s ALA 138 Ca 0.11 -1.60 -0.38 0.00 0.00 0.00 0.00 51.96 50.09 2x2s s ALA 138 Cb -0.17 0.33 -0.17 0.00 0.00 0.00 0.00 23.12 23.11 2x2s s ALA 138 CO 0.12 -0.21 1.38 0.45 0.00 0.00 0.00 175.76 177.49 2x2s n SER 139 N -0.27 1.51 -4.65 0.00 2.88 -1.26 -1.04 113.62 110.79 2x2s n SER 139 Ca -0.08 1.12 -0.43 0.00 -1.33 0.00 0.00 58.87 58.15 2x2s n SER 139 Cb 0.62 -1.13 -0.02 0.00 -0.75 0.00 0.00 64.21 62.93 2x2s n SER 139 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2x2s s ALA 140 N 1.04 3.55 0.00 -1.46 0.00 -1.26 -4.71 121.76 118.92 2x2s s ALA 140 Ca 0.89 0.08 0.00 0.00 0.00 0.00 0.00 51.96 52.93 2x2s s ALA 140 Cb -1.04 -3.65 0.00 0.00 0.00 0.00 0.00 23.12 18.43 2x2s s ALA 140 CO 0.53 -1.37 0.13 1.63 0.00 0.00 0.00 175.76 176.68 2x2s n LYS 141 N 6.75 1.75 -3.96 0.00 5.02 -1.26 -5.01 118.16 121.44 2x2s n LYS 141 Ca 0.13 -0.13 -0.29 0.00 -2.02 0.00 0.00 58.31 56.00 2x2s n LYS 141 Cb 0.46 -0.50 0.00 0.00 -0.02 0.00 0.00 35.03 34.97 2x2s n LYS 141 CO 0.00 0.00 0.00 2.41 -0.52 0.00 0.00 177.40 179.29 2x2s n THR 142 N -0.29 -2.48 -1.69 -0.18 -1.04 -1.26 -4.99 114.28 102.35 2x2s n THR 142 Ca 0.00 -0.21 -0.29 0.00 -2.04 0.00 0.00 64.05 61.51 2x2s n THR 142 Cb 0.05 -2.70 0.10 0.00 -1.82 0.00 0.00 70.33 65.97 2x2s n THR 142 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2x2s s ALA 143 N -3.52 2.27 0.32 2.41 0.00 -1.26 -4.92 121.76 117.06 2x2s s ALA 143 Ca 0.41 -0.47 0.27 0.00 0.00 0.00 0.00 51.96 52.17 2x2s s ALA 143 Cb -0.21 -3.03 1.31 0.00 0.00 0.00 0.00 23.12 21.20 2x2s s ALA 143 CO 0.86 -1.85 2.00 -0.44 0.00 0.00 0.00 175.76 176.34 2x2s h ASP 144 N -1.18 0.00 -0.04 0.00 5.19 -1.96 0.72 116.42 119.15 2x2s h ASP 144 Ca -0.48 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 55.93 2x2s h ASP 144 Cb 1.31 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.82 2x2s h ASP 144 CO 0.63 0.14 0.00 -0.46 -3.12 0.00 0.00 179.24 176.43 2x2s n ASN 145 N -3.52 0.31 -0.09 6.45 6.94 -1.26 -3.05 115.26 121.05 2x2s n ASN 145 Ca -0.01 -1.72 0.06 0.00 -0.02 0.00 0.00 54.58 52.89 2x2s n ASN 145 Cb 0.30 -0.03 0.09 0.00 -2.36 0.00 0.00 39.78 37.78 2x2s n ASN 145 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 2x2s n GLN 146 N -0.47 2.04 -4.69 -3.83 6.02 0.24 -0.89 117.38 115.80 2x2s n GLN 146 Ca 0.09 -2.16 -0.32 0.00 -0.01 0.00 0.00 57.00 54.59 2x2s n GLN 146 Cb 0.08 -1.32 -0.12 0.00 1.02 0.00 0.00 30.24 29.91 2x2s n GLN 146 CO 0.00 0.00 0.00 0.15 -1.01 0.00 0.00 177.06 176.20 2x2s s LYS 147 N -2.11 2.46 -0.00 -1.09 1.02 -1.17 -4.32 119.74 114.52 2x2s s LYS 147 Ca 0.20 -0.74 -0.06 0.00 0.02 0.00 0.00 55.97 55.39 2x2s s LYS 147 Cb 0.17 -2.40 -0.00 0.00 -0.52 0.00 0.00 37.83 35.08 2x2s s LYS 147 CO 0.02 0.61 0.11 -1.58 -0.92 0.00 0.00 175.35 173.59 2x2s s TRP 148 N -0.85 0.05 0.13 3.18 0.52 0.34 -1.41 118.94 120.91 2x2s s TRP 148 Ca 0.14 -0.13 0.04 0.00 0.02 0.00 0.00 56.10 56.17 2x2s s TRP 148 Cb -0.11 -0.06 -0.04 0.00 -1.15 0.00 0.00 33.47 32.12 2x2s s TRP 148 CO 0.04 -0.24 0.11 0.71 0.02 0.00 0.00 176.95 177.59 2x2s s TYR 149 N -1.18 3.15 -0.38 -1.98 2.02 -0.08 -0.92 117.35 117.98 2x2s s TYR 149 Ca -0.13 0.01 -0.01 0.00 -0.37 0.00 0.00 57.07 56.57 2x2s s TYR 149 Cb -0.07 -1.54 0.10 0.00 -0.40 0.00 0.00 41.96 40.05 2x2s s TYR 149 CO 0.01 0.52 0.15 -0.06 -1.57 0.00 0.00 175.55 174.59 2x2s s PHE 150 N -1.62 3.59 -0.10 2.71 0.08 -1.26 -0.75 117.98 120.64 2x2s s PHE 150 Ca 0.30 -2.49 -0.09 0.00 0.12 0.00 0.00 56.93 54.77 2x2s s PHE 150 Cb -0.11 -3.03 -0.04 0.00 -0.57 0.00 0.00 43.02 39.27 2x2s s PHE 150 CO 0.23 -0.95 0.21 -0.51 -0.10 0.00 0.00 175.22 174.09 2x2s s ASP 151 N 1.55 6.48 0.87 1.36 1.01 -0.35 -0.75 116.67 126.84 2x2s s ASP 151 Ca 0.07 0.58 -0.11 0.00 0.71 0.00 0.00 52.55 53.80 2x2s s ASP 151 Cb -0.22 -2.12 0.12 0.00 1.01 0.00 0.00 42.92 41.72 2x2s s ASP 151 CO -0.05 0.37 1.10 0.00 0.21 0.00 0.00 175.17 176.81 2x2s s ALA 152 N -0.93 1.65 0.00 5.23 0.00 -1.26 -0.60 121.76 125.85 2x2s s ALA 152 Ca 0.17 0.25 0.00 0.00 0.00 0.00 0.00 51.96 52.38 2x2s s ALA 152 Cb -0.13 -3.30 0.00 0.00 0.00 0.00 0.00 23.12 19.69 2x2s s ALA 152 CO 0.06 -2.35 0.00 1.63 0.00 0.00 0.00 175.76 175.09