#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2rdm s ALA 3 N 0.00 1.13 -0.32 -1.84 0.00 -1.26 -5.13 121.76 114.34 2rdm s ALA 3 Ca 0.00 -1.68 -0.11 0.00 0.00 0.00 0.00 51.96 50.17 2rdm s ALA 3 Cb 0.00 1.37 -0.02 0.00 0.00 0.00 0.00 23.12 24.47 2rdm s ALA 3 CO 0.00 -0.63 0.20 0.08 0.00 0.00 0.00 175.76 175.41 2rdm s VAL 4 N -4.03 5.01 -0.16 0.00 1.01 -1.26 -5.01 120.40 115.96 2rdm s VAL 4 Ca 0.38 -0.24 -0.05 0.00 0.00 0.00 0.00 61.98 62.07 2rdm s VAL 4 Cb 0.06 -3.54 -0.03 0.00 0.00 0.00 0.00 36.38 32.87 2rdm s VAL 4 CO 0.14 0.06 -0.00 -0.89 0.00 0.00 0.00 175.10 174.41 2rdm s THR 5 N 1.68 4.19 -0.18 3.92 2.01 -1.26 -1.28 115.64 124.73 2rdm s THR 5 Ca 0.06 -0.25 -0.05 0.00 0.31 0.00 0.00 61.69 61.76 2rdm s THR 5 Cb -0.17 -2.85 -0.03 0.00 0.01 0.00 0.00 72.50 69.46 2rdm s THR 5 CO 0.09 0.49 -0.01 -0.63 -0.69 0.00 0.00 174.62 173.86 2rdm s ILE 6 N 0.32 4.01 -0.19 1.82 -1.09 -0.04 -0.41 121.20 125.62 2rdm s ILE 6 Ca -0.01 -0.31 -0.23 0.00 -2.23 0.00 0.00 60.65 57.87 2rdm s ILE 6 Cb -0.13 -2.78 -0.02 0.00 -1.58 0.00 0.00 42.46 37.94 2rdm s ILE 6 CO 0.02 0.46 0.71 -0.22 -1.23 0.00 0.00 174.94 174.69 2rdm s LEU 7 N 0.62 4.15 -0.12 2.97 2.96 -0.35 -1.19 118.68 127.71 2rdm s LEU 7 Ca -0.01 0.96 0.03 0.00 -0.22 0.00 0.00 54.13 54.89 2rdm s LEU 7 Cb -0.14 -3.03 0.01 0.00 0.50 0.00 0.00 46.19 43.53 2rdm s LEU 7 CO 0.02 -0.33 -0.21 -0.22 -1.32 0.00 0.00 176.35 174.29 2rdm s LEU 8 N 2.06 2.01 -0.16 -0.68 2.96 -0.22 -0.73 118.68 123.92 2rdm s LEU 8 Ca 0.32 -0.55 -0.01 0.00 -0.22 0.00 0.00 54.13 53.67 2rdm s LEU 8 Cb -0.16 -1.35 0.04 0.00 0.50 0.00 0.00 46.19 45.22 2rdm s LEU 8 CO 0.11 0.08 -0.04 0.00 -1.32 0.00 0.00 176.35 175.18 2rdm s ALA 9 N 0.75 1.36 -0.21 5.97 0.00 -0.12 -0.37 121.76 129.13 2rdm s ALA 9 Ca -0.09 -0.76 -0.15 0.00 0.00 0.00 0.00 51.96 50.96 2rdm s ALA 9 Cb -0.16 -1.10 0.06 0.00 0.00 0.00 0.00 23.12 21.92 2rdm s ALA 9 CO 0.00 -0.82 0.54 0.34 0.00 0.00 0.00 175.76 175.83 2rdm s ASP 10 N 1.69 -0.66 0.00 0.00 -1.08 -0.97 -0.89 116.67 114.76 2rdm s ASP 10 Ca 0.01 1.15 0.28 0.00 -0.52 0.00 0.00 52.55 53.47 2rdm s ASP 10 Cb -0.15 1.08 1.27 0.00 -1.46 0.00 0.00 42.92 43.66 2rdm s ASP 10 CO -0.07 -0.21 1.86 -0.90 0.52 0.00 0.00 175.17 176.37 2rdm n ASP 11 N 3.71 1.02 -4.50 -0.34 5.75 -1.25 -4.36 116.55 116.58 2rdm n ASP 11 Ca -0.19 -1.37 -0.38 0.00 -0.01 0.00 0.00 54.79 52.83 2rdm n ASP 11 Cb 0.57 -0.01 -0.11 0.00 -1.03 0.00 0.00 41.12 40.53 2rdm n ASP 11 CO 0.00 0.00 0.00 -1.61 -0.11 0.00 0.00 177.20 175.48 2rdm s GLU 12 N -1.98 3.58 0.24 0.11 2.02 -1.26 -4.99 118.70 116.42 2rdm s GLU 12 Ca 0.40 -0.56 -0.07 0.00 0.02 0.00 0.00 54.97 54.76 2rdm s GLU 12 Cb 0.21 -3.60 0.27 0.00 0.10 0.00 0.00 34.13 31.10 2rdm s GLU 12 CO 0.33 -0.32 1.88 0.00 0.02 0.00 0.00 175.26 177.17 2rdm h ALA 13 N 8.37 1.16 -0.91 5.21 0.00 -1.99 0.24 119.26 131.34 2rdm h ALA 13 Ca -0.34 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.53 2rdm h ALA 13 Cb 1.16 -0.31 -0.04 0.00 0.00 0.00 0.00 17.79 18.60 2rdm h ALA 13 CO 0.60 0.43 0.55 0.97 0.00 0.00 0.00 179.25 181.79 2rdm h ILE 14 N 1.11 1.25 -0.01 0.00 2.10 -1.97 -0.92 117.51 119.07 2rdm h ILE 14 Ca 0.35 -0.54 -0.13 0.00 1.08 0.00 0.00 64.86 65.62 2rdm h ILE 14 Cb -0.01 -0.03 0.01 0.00 -1.09 0.00 0.00 36.82 35.70 2rdm h ILE 14 CO -0.11 0.26 -0.49 -0.07 -1.08 0.00 0.00 178.15 176.66 2rdm h LEU 15 N 1.25 0.46 -0.65 2.19 3.38 -1.81 -2.69 115.31 117.44 2rdm h LEU 15 Ca 0.33 -0.75 0.10 0.00 0.09 0.00 0.00 57.88 57.65 2rdm h LEU 15 Cb -0.05 -0.14 -0.08 0.00 0.09 0.00 0.00 40.66 40.48 2rdm h LEU 15 CO -0.06 1.14 0.25 0.25 0.09 0.00 0.00 178.44 180.11 2rdm h LEU 16 N -0.18 0.24 -0.60 1.67 5.85 -0.79 0.81 115.31 122.32 2rdm h LEU 16 Ca -0.06 0.08 -0.05 0.00 0.84 0.00 0.00 57.88 58.69 2rdm h LEU 16 Cb 1.20 0.06 -0.02 0.00 0.37 0.00 0.00 40.66 42.27 2rdm h LEU 16 CO 0.10 0.13 0.16 -0.07 -0.34 0.00 0.00 178.44 178.42 2rdm h LEU 17 N 0.42 0.89 0.14 2.25 3.38 -1.21 -0.05 115.31 121.14 2rdm h LEU 17 Ca 0.33 -0.22 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 2rdm h LEU 17 Cb 0.43 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.95 2rdm h LEU 17 CO -0.33 0.88 -0.07 -0.78 0.09 0.00 0.00 178.44 178.24 2rdm h ASP 18 N 0.86 -0.15 -0.72 -0.43 3.58 -1.05 -1.13 116.42 117.37 2rdm h ASP 18 Ca 0.19 -0.15 -0.05 0.00 0.42 0.00 0.00 57.03 57.44 2rdm h ASP 18 Cb 0.33 0.04 -0.03 0.00 1.72 0.00 0.00 39.33 41.39 2rdm h ASP 18 CO -0.00 0.06 0.24 -0.26 -2.88 0.00 0.00 179.24 176.40 2rdm h PHE 19 N -0.37 1.15 -0.21 0.28 0.04 -0.82 -2.12 116.94 114.90 2rdm h PHE 19 Ca -0.02 -0.11 0.01 0.00 2.80 0.00 0.00 57.97 60.66 2rdm h PHE 19 Cb 0.29 -0.34 -0.02 0.00 2.20 0.00 0.00 35.95 38.09 2rdm h PHE 19 CO -0.01 0.90 0.09 1.49 -0.60 0.00 0.00 178.31 180.18 2rdm h GLU 20 N 1.08 0.20 -0.24 1.51 4.81 -0.91 -1.70 114.58 119.32 2rdm h GLU 20 Ca 0.24 -0.01 -0.10 0.00 -0.13 0.00 0.00 59.36 59.35 2rdm h GLU 20 Cb 0.28 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 2rdm h GLU 20 CO -0.01 0.13 -0.29 0.66 -0.73 0.00 0.00 179.01 178.77 2rdm h SER 21 N 0.21 0.49 -0.41 1.04 4.64 -1.06 -0.03 113.55 118.42 2rdm h SER 21 Ca 0.09 -0.18 0.03 0.00 -0.47 0.00 0.00 61.79 61.26 2rdm h SER 21 Cb 0.03 -0.13 -0.03 0.00 -0.31 0.00 0.00 62.40 61.95 2rdm h SER 21 CO -0.07 0.76 0.21 0.74 -0.87 0.00 0.00 176.83 177.61 2rdm h THR 22 N 0.42 0.99 -0.01 2.95 2.02 -1.22 -1.28 112.91 116.77 2rdm h THR 22 Ca 0.06 -0.15 -0.23 0.00 0.77 0.00 0.00 66.41 66.86 2rdm h THR 22 Cb 0.72 0.52 0.01 0.00 -1.74 0.00 0.00 68.15 67.66 2rdm h THR 22 CO 0.06 0.08 -0.95 -0.07 0.37 0.00 0.00 175.52 175.01 2rdm h LEU 23 N 0.43 0.62 -0.59 2.58 3.38 -0.89 -2.91 115.31 117.92 2rdm h LEU 23 Ca 0.17 -0.49 -0.14 0.00 0.09 0.00 0.00 57.88 57.52 2rdm h LEU 23 Cb 0.07 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.62 2rdm h LEU 23 CO -0.11 1.28 -0.40 0.71 0.09 0.00 0.00 178.44 180.01 2rdm h THR 24 N 0.28 1.29 -0.25 0.22 1.35 -0.99 -1.99 112.91 112.82 2rdm h THR 24 Ca -0.09 -1.57 -0.00 0.00 -0.55 0.00 0.00 66.41 64.20 2rdm h THR 24 Cb 1.58 1.51 -0.01 0.00 -1.73 0.00 0.00 68.15 69.49 2rdm h THR 24 CO 0.17 0.50 0.15 0.44 -0.25 0.00 0.00 175.52 176.53 2rdm h ASP 25 N 0.55 0.29 0.36 5.36 3.32 -1.24 -1.75 116.42 123.31 2rdm h ASP 25 Ca 0.05 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.09 2rdm h ASP 25 Cb 0.93 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 40.40 2rdm h ASP 25 CO 0.08 0.22 -0.05 0.00 -1.72 0.00 0.00 179.24 177.78 2rdm n ALA 26 N -2.50 2.64 0.00 3.45 0.00 -1.07 -4.91 120.51 118.13 2rdm n ALA 26 Ca 0.01 -0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.23 2rdm n ALA 26 Cb 0.08 -1.42 0.00 0.00 0.00 0.00 0.00 19.45 18.12 2rdm n ALA 26 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2rdm n GLY 27 N 1.23 0.75 3.82 0.00 0.00 -0.66 -5.10 105.19 105.24 2rdm n GLY 27 Ca 0.16 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.84 2rdm n GLY 27 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2rdm s PHE 28 N -2.00 3.41 0.26 1.61 0.08 -0.77 -4.75 117.98 115.82 2rdm s PHE 28 Ca 0.00 1.53 -0.19 0.00 0.12 0.00 0.00 56.93 58.38 2rdm s PHE 28 Cb 0.00 -2.77 -0.09 0.00 -0.57 0.00 0.00 43.02 39.59 2rdm s PHE 28 CO 0.00 0.02 0.76 -0.51 -0.10 0.00 0.00 175.22 175.40 2rdm s LEU 29 N -2.86 4.27 -0.09 -0.37 1.43 -0.40 -4.02 118.68 116.64 2rdm s LEU 29 Ca 0.57 1.45 0.03 0.00 -1.03 0.00 0.00 54.13 55.14 2rdm s LEU 29 Cb -0.11 -3.78 0.01 0.00 0.03 0.00 0.00 46.19 42.34 2rdm s LEU 29 CO 0.16 -0.04 -0.16 -0.69 0.23 0.00 0.00 176.35 175.85 2rdm s VAL 30 N -1.65 1.50 -0.51 -1.59 1.01 -1.26 -0.86 120.40 117.03 2rdm s VAL 30 Ca 0.47 -0.68 -0.16 0.00 0.00 0.00 0.00 61.98 61.60 2rdm s VAL 30 Cb -0.15 -1.34 0.09 0.00 0.00 0.00 0.00 36.38 34.98 2rdm s VAL 30 CO 0.20 0.44 0.49 -0.89 0.00 0.00 0.00 175.10 175.34 2rdm s THR 31 N 0.64 5.15 -0.29 3.92 2.01 -0.33 -4.96 115.64 121.76 2rdm s THR 31 Ca -0.14 -1.15 -0.14 0.00 0.31 0.00 0.00 61.69 60.57 2rdm s THR 31 Cb -0.16 -4.26 -0.03 0.00 0.01 0.00 0.00 72.50 68.06 2rdm s THR 31 CO 0.04 -0.76 0.34 0.00 -0.69 0.00 0.00 174.62 173.55 2rdm s ALA 32 N 1.83 3.54 0.20 7.40 0.00 -1.26 -1.05 121.76 132.42 2rdm s ALA 32 Ca 0.06 -0.97 0.10 0.00 0.00 0.00 0.00 51.96 51.15 2rdm s ALA 32 Cb -0.26 -2.70 -0.04 0.00 0.00 0.00 0.00 23.12 20.11 2rdm s ALA 32 CO 0.06 -0.75 -0.19 0.14 0.00 0.00 0.00 175.76 175.01 2rdm s VAL 33 N 2.01 2.08 -2.28 0.00 -7.23 0.50 -4.98 120.40 110.49 2rdm s VAL 33 Ca 0.13 -2.10 0.20 0.00 -1.81 0.00 0.00 61.98 58.39 2rdm s VAL 33 Cb -0.16 -2.04 0.11 0.00 0.56 0.00 0.00 36.38 34.85 2rdm s VAL 33 CO 0.11 -0.33 1.08 -1.20 -0.31 0.00 0.00 175.10 174.45 2rdm n SER 34 N -0.03 2.42 -3.89 4.85 7.64 -1.26 -2.29 113.62 121.07 2rdm n SER 34 Ca -0.10 -1.71 -0.09 0.00 1.01 0.00 0.00 58.87 57.98 2rdm n SER 34 Cb 0.58 0.14 -0.08 0.00 -1.01 0.00 0.00 64.21 63.84 2rdm n SER 34 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 2rdm s SER 35 N -1.81 0.16 0.31 6.43 1.04 -1.26 -3.76 113.70 114.81 2rdm s SER 35 Ca 0.21 -0.66 0.02 0.00 0.48 0.00 0.00 55.95 56.00 2rdm s SER 35 Cb 0.16 0.31 0.50 0.00 0.10 0.00 0.00 66.02 67.09 2rdm s SER 35 CO 0.32 -0.69 1.84 1.23 0.98 0.00 0.00 173.24 176.92 2rdm h GLY 36 N 2.91 0.71 0.96 7.32 0.00 -1.85 -2.17 103.07 110.96 2rdm h GLY 36 Ca -0.34 -0.42 -0.02 0.00 0.00 0.00 0.00 47.33 46.55 2rdm h GLY 36 CO 0.56 0.39 0.21 0.00 0.00 0.00 0.00 176.54 177.70 2rdm h ALA 37 N 1.42 0.59 -0.43 3.60 0.00 -1.80 -0.87 119.26 121.78 2rdm h ALA 37 Ca 0.13 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 54.81 2rdm h ALA 37 Cb 0.34 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 2rdm h ALA 37 CO 0.01 0.17 -0.15 -0.22 0.00 0.00 0.00 179.25 179.06 2rdm h LYS 38 N 0.60 0.81 -0.64 0.00 1.63 -1.94 -1.61 116.57 115.42 2rdm h LYS 38 Ca 0.16 -0.29 0.01 0.00 -0.85 0.00 0.00 60.65 59.67 2rdm h LYS 38 Cb 0.15 -0.05 -0.03 0.00 -0.60 0.00 0.00 32.23 31.69 2rdm h LYS 38 CO -0.02 0.91 0.42 0.00 -3.45 0.00 0.00 179.45 177.31 2rdm h ALA 39 N 1.11 0.81 -0.42 5.00 0.00 -0.95 -2.86 119.26 121.95 2rdm h ALA 39 Ca 0.11 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.86 2rdm h ALA 39 Cb 0.66 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2rdm h ALA 39 CO 0.05 0.22 -0.23 0.82 0.00 0.00 0.00 179.25 180.10 2rdm h ILE 40 N 0.84 1.27 0.00 0.00 2.04 -1.00 -0.39 117.51 120.28 2rdm h ILE 40 Ca 0.24 -1.37 0.00 0.00 1.00 0.00 0.00 64.86 64.72 2rdm h ILE 40 Cb -0.07 1.20 0.00 0.00 -0.74 0.00 0.00 36.82 37.20 2rdm h ILE 40 CO -0.06 0.46 0.00 1.21 0.00 0.00 0.00 178.15 179.76 2rdm n GLU 41 N -4.10 0.00 0.00 2.37 2.13 -0.62 -1.13 120.64 119.28 2rdm n GLU 41 Ca -0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 2rdm n GLU 41 Cb 0.45 -1.05 0.00 0.00 0.27 0.00 0.00 31.44 31.11 2rdm n GLU 41 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 2rdm n LEU 43 N 0.55 0.00 0.13 4.31 4.77 -0.16 -2.23 117.00 124.38 2rdm n LEU 43 Ca 0.00 0.00 0.13 0.00 -0.03 0.00 0.00 56.01 56.11 2rdm n LEU 43 Cb 0.00 0.00 0.35 0.00 -2.33 0.00 0.00 43.42 41.44 2rdm n LEU 43 CO 0.00 0.00 0.87 0.11 -1.33 0.00 0.00 177.39 177.04 2rdm h LYS 44 N 0.00 0.00 0.00 3.23 1.57 -1.40 -3.29 116.57 116.68 2rdm h LYS 44 Ca 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2rdm h LYS 44 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 2rdm h LYS 44 CO 0.00 0.00 0.00 -1.13 -0.57 0.00 0.00 179.45 177.75 2rdm n SER 45 N -2.47 0.68 0.00 0.86 3.41 -0.95 -4.88 113.62 110.28 2rdm n SER 45 Ca 0.05 0.65 0.00 0.00 -0.26 0.00 0.00 58.87 59.31 2rdm n SER 45 Cb 0.45 -0.80 0.00 0.00 -0.26 0.00 0.00 64.21 63.60 2rdm n SER 45 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2rdm n GLY 46 N 0.18 0.75 3.75 5.00 0.00 -1.24 -5.04 105.19 108.58 2rdm n GLY 46 Ca 0.03 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.64 2rdm n GLY 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2rdm n ALA 47 N -0.35 1.89 -2.47 4.61 0.00 -1.26 -4.91 120.51 118.02 2rdm n ALA 47 Ca 0.00 0.26 -0.42 0.00 0.00 0.00 0.00 53.44 53.28 2rdm n ALA 47 Cb 0.00 -2.37 -0.02 0.00 0.00 0.00 0.00 19.45 17.06 2rdm n ALA 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2rdm s ALA 48 N -1.19 2.94 -0.11 0.00 0.00 -1.26 -4.94 121.76 117.20 2rdm s ALA 48 Ca 0.60 -0.63 0.03 0.00 0.00 0.00 0.00 51.96 51.96 2rdm s ALA 48 Cb -0.47 -4.04 0.01 0.00 0.00 0.00 0.00 23.12 18.62 2rdm s ALA 48 CO 0.58 -2.70 -0.19 0.42 0.00 0.00 0.00 175.76 173.87 2rdm s ILE 49 N 5.44 1.77 -0.56 0.00 1.01 -1.26 -4.67 121.20 122.93 2rdm s ILE 49 Ca 0.50 -0.83 0.17 0.00 0.00 0.00 0.00 60.65 60.49 2rdm s ILE 49 Cb -0.10 -1.57 -0.20 0.00 0.01 0.00 0.00 42.46 40.60 2rdm s ILE 49 CO 0.27 0.50 0.60 0.47 0.00 0.00 0.00 174.94 176.78 2rdm n ASP 50 N 3.89 0.87 -3.53 3.58 8.00 0.45 -5.00 116.55 124.82 2rdm n ASP 50 Ca -0.20 -0.63 -0.10 0.00 0.71 0.00 0.00 54.79 54.57 2rdm n ASP 50 Cb 0.52 1.23 -0.04 0.00 -0.02 0.00 0.00 41.12 42.81 2rdm n ASP 50 CO 0.00 0.00 0.00 -0.83 -0.39 0.00 0.00 177.20 175.98 2rdm s GLY 51 N -2.97 -0.42 -0.08 0.44 0.00 -1.14 -4.33 107.32 98.82 2rdm s GLY 51 Ca 0.03 1.37 0.02 0.00 0.00 0.00 0.00 44.72 46.14 2rdm s GLY 51 CO 0.69 0.64 -0.13 0.14 0.00 0.00 0.00 173.10 174.43 2rdm s VAL 52 N -2.23 1.27 -0.24 1.40 1.01 -0.42 -1.22 120.40 119.97 2rdm s VAL 52 Ca 0.01 -0.54 0.01 0.00 0.00 0.00 0.00 61.98 61.46 2rdm s VAL 52 Cb -0.01 -1.16 0.04 0.00 0.00 0.00 0.00 36.38 35.26 2rdm s VAL 52 CO -0.03 0.39 -0.12 -0.69 0.00 0.00 0.00 175.10 174.64 2rdm s VAL 53 N 0.75 2.31 -0.02 2.92 1.01 0.09 -0.97 120.40 126.49 2rdm s VAL 53 Ca -0.13 -1.29 0.02 0.00 0.00 0.00 0.00 61.98 60.58 2rdm s VAL 53 Cb -0.16 -2.21 0.00 0.00 0.00 0.00 0.00 36.38 34.02 2rdm s VAL 53 CO 0.03 0.18 -0.07 0.28 0.00 0.00 0.00 175.10 175.52 2rdm s THR 54 N 1.21 0.61 0.79 3.92 -1.32 -0.33 -0.94 115.64 119.58 2rdm s THR 54 Ca -0.03 -0.27 -0.15 0.00 -1.21 0.00 0.00 61.69 60.03 2rdm s THR 54 Cb -0.17 -0.55 0.02 0.00 -1.51 0.00 0.00 72.50 70.29 2rdm s THR 54 CO -0.07 0.20 0.79 0.47 -2.21 0.00 0.00 174.62 173.80 2rdm n ASP 55 N 3.28 -0.38 -0.08 8.08 9.92 -0.06 -0.63 116.55 136.67 2rdm n ASP 55 Ca -0.18 0.56 -0.17 0.00 -0.53 0.00 0.00 54.79 54.47 2rdm n ASP 55 Cb 0.55 -1.34 -0.12 0.00 -0.64 0.00 0.00 41.12 39.57 2rdm n ASP 55 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 2rdm h ILE 56 N -0.73 1.44 -3.26 0.53 2.04 -1.85 -3.25 117.51 112.42 2rdm h ILE 56 Ca -0.46 -2.28 -0.63 0.00 1.00 0.00 0.00 64.86 62.50 2rdm h ILE 56 Cb 1.32 2.92 -0.16 0.00 -0.74 0.00 0.00 36.82 40.15 2rdm h ILE 56 CO 0.43 0.49 -0.58 -0.13 0.00 0.00 0.00 178.15 178.36 2rdm s ARG 57 N -2.28 3.82 0.46 2.37 0.52 -1.26 0.21 118.95 122.79 2rdm s ARG 57 Ca -0.23 -0.37 0.05 0.00 -0.52 0.00 0.00 55.73 54.67 2rdm s ARG 57 Cb 0.01 -3.13 -0.03 0.00 0.52 0.00 0.00 34.95 32.32 2rdm s ARG 57 CO 0.65 0.33 0.16 -0.06 0.02 0.00 0.00 175.30 176.40 2rdm s PHE 58 N 0.20 2.23 0.03 -0.53 0.08 -1.26 -4.83 117.98 113.90 2rdm s PHE 58 Ca 0.03 -0.74 -0.29 0.00 0.12 0.00 0.00 56.93 56.06 2rdm s PHE 58 Cb -0.13 -1.85 -0.17 0.00 -0.57 0.00 0.00 43.02 40.31 2rdm s PHE 58 CO 0.01 0.10 1.31 0.00 -0.10 0.00 0.00 175.22 176.54 2rdm s GLN 60 N -5.13 3.69 0.76 0.00 -2.07 -1.26 -5.10 119.66 110.55 2rdm s GLN 60 Ca -0.15 0.09 -0.11 0.00 -1.82 0.00 0.00 55.36 53.36 2rdm s GLN 60 Cb 0.02 -2.69 0.05 0.00 -1.09 0.00 0.00 33.01 29.31 2rdm s GLN 60 CO 0.52 0.30 1.09 -1.25 -1.32 0.00 0.00 175.29 174.64 2rdm s PRO 61 N -3.10 2.32 0.69 9.60 0.04 -1.26 -4.70 135.00 138.58 2rdm s PRO 61 Ca 0.45 1.20 -0.11 0.00 0.04 0.00 0.00 61.00 62.58 2rdm s PRO 61 Cb -0.11 -1.90 0.01 0.00 0.04 0.00 0.00 34.50 32.54 2rdm s PRO 61 CO 0.26 -1.60 1.07 -1.25 0.04 0.00 0.00 177.00 175.52 2rdm s PRO 62 N -4.80 2.85 0.87 0.56 0.04 -1.26 -4.53 135.00 128.73 2rdm s PRO 62 Ca 0.62 0.39 -0.11 0.00 0.04 0.00 0.00 61.00 61.94 2rdm s PRO 62 Cb -0.18 -2.05 0.16 0.00 0.04 0.00 0.00 34.50 32.47 2rdm s PRO 62 CO 0.54 -1.00 1.21 0.16 0.04 0.00 0.00 177.00 177.95 2rdm s ASP 63 N -4.36 3.63 0.50 6.66 1.47 -1.26 -4.32 116.67 119.00 2rdm s ASP 63 Ca 0.58 0.13 0.29 0.00 1.18 0.00 0.00 52.55 54.73 2rdm s ASP 63 Cb -0.11 -0.33 1.16 0.00 -0.34 0.00 0.00 42.92 43.31 2rdm s ASP 63 CO 0.51 -2.38 1.91 1.23 0.68 0.00 0.00 175.17 177.12 2rdm h GLY 64 N -1.24 0.00 1.05 2.12 0.00 -0.28 -2.33 103.07 102.39 2rdm h GLY 64 Ca -0.42 0.00 -0.06 0.00 0.00 0.00 0.00 47.33 46.85 2rdm h GLY 64 CO 0.41 0.00 0.24 1.49 0.00 0.00 0.00 176.54 178.69 2rdm h TRP 65 N 0.00 1.18 -0.29 5.60 -0.00 -1.83 -1.44 115.95 119.16 2rdm h TRP 65 Ca -0.00 -0.11 -0.14 0.00 -0.00 0.00 0.00 58.89 58.64 2rdm h TRP 65 Cb 0.61 -0.34 -0.00 0.00 -0.00 0.00 0.00 29.16 29.43 2rdm h TRP 65 CO 0.00 0.92 -0.35 0.37 -0.00 0.00 0.00 178.44 179.38 2rdm h GLN 66 N 1.09 0.76 -0.48 0.49 5.75 -1.81 -2.87 115.11 118.04 2rdm h GLN 66 Ca 0.24 -0.42 0.10 0.00 -0.15 0.00 0.00 58.65 58.42 2rdm h GLN 66 Cb 0.29 0.03 -0.10 0.00 1.07 0.00 0.00 27.48 28.77 2rdm h GLN 66 CO -0.01 1.05 -0.21 0.28 -2.65 0.00 0.00 178.83 177.29 2rdm h VAL 67 N 0.51 0.37 -0.82 2.39 2.07 -1.25 -1.55 116.25 117.98 2rdm h VAL 67 Ca 0.04 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.60 2rdm h VAL 67 Cb 0.94 0.37 -0.05 0.00 -1.52 0.00 0.00 31.29 31.03 2rdm h VAL 67 CO 0.08 0.00 0.54 0.00 0.02 0.00 0.00 177.57 178.21 2rdm h ALA 68 N 1.24 1.53 -0.45 1.67 0.00 -1.23 -1.31 119.26 120.71 2rdm h ALA 68 Ca 0.23 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.98 2rdm h ALA 68 Cb 0.45 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 2rdm h ALA 68 CO -0.55 0.37 -0.20 0.00 0.00 0.00 0.00 179.25 178.87 2rdm h ARG 69 N 0.97 0.93 -0.23 0.00 3.08 -1.17 -0.95 114.38 117.02 2rdm h ARG 69 Ca 0.33 -0.40 -0.01 0.00 0.07 0.00 0.00 59.98 59.97 2rdm h ARG 69 Cb 0.10 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.11 2rdm h ARG 69 CO -0.11 1.06 0.09 0.28 -1.07 0.00 0.00 179.97 180.22 2rdm h VAL 70 N 0.76 1.17 -0.98 2.04 2.07 -1.03 -1.00 116.25 119.28 2rdm h VAL 70 Ca 0.10 -0.50 0.11 0.00 0.82 0.00 0.00 66.70 67.23 2rdm h VAL 70 Cb 0.77 1.07 -0.08 0.00 -1.52 0.00 0.00 31.29 31.53 2rdm h VAL 70 CO 0.06 0.17 0.61 0.00 0.02 0.00 0.00 177.57 178.43 2rdm h ALA 71 N 0.94 1.46 0.00 1.67 0.00 -1.10 -2.40 119.26 119.82 2rdm h ALA 71 Ca 0.08 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 2rdm h ALA 71 Cb 0.18 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 2rdm h ALA 71 CO -0.01 0.22 -0.52 0.00 0.00 0.00 0.00 179.25 178.95 2rdm h ARG 72 N 0.97 0.00 -0.46 0.00 2.47 -0.85 0.07 114.38 116.58 2rdm h ARG 72 Ca 0.48 0.00 -0.07 0.00 -1.26 0.00 0.00 59.98 59.13 2rdm h ARG 72 Cb 0.45 0.00 -0.02 0.00 -1.65 0.00 0.00 29.97 28.75 2rdm h ARG 72 CO -0.26 0.46 -0.00 0.93 0.56 0.00 0.00 179.97 181.66 2rdm h GLU 73 N 0.00 0.76 0.06 0.04 5.08 -0.75 -2.23 114.58 117.54 2rdm h GLU 73 Ca -0.01 -0.20 -0.21 0.00 -1.00 0.00 0.00 59.36 57.94 2rdm h GLU 73 Cb 1.37 -0.09 0.02 0.00 0.50 0.00 0.00 28.75 30.55 2rdm h GLU 73 CO 0.06 0.77 -0.85 0.82 -1.00 0.00 0.00 179.01 178.82 2rdm h ILE 74 N 0.71 1.39 -2.82 3.13 2.04 -1.27 -3.43 117.51 117.26 2rdm h ILE 74 Ca 0.14 -2.28 -0.45 0.00 1.00 0.00 0.00 64.86 63.26 2rdm h ILE 74 Cb 0.44 2.73 -0.39 0.00 -0.74 0.00 0.00 36.82 38.86 2rdm h ILE 74 CO 0.02 0.67 -0.73 -0.62 0.00 0.00 0.00 178.15 177.49 2rdm s ASP 75 N -7.02 2.55 0.56 1.72 -1.08 -0.00 -5.02 116.67 108.39 2rdm s ASP 75 Ca -0.12 -0.79 0.35 0.00 -0.52 0.00 0.00 52.55 51.47 2rdm s ASP 75 Cb 0.04 -0.13 1.91 0.00 -1.46 0.00 0.00 42.92 43.27 2rdm s ASP 75 CO 0.86 -0.38 2.07 1.55 0.52 0.00 0.00 175.17 179.79 2rdm h PRO 76 N 8.39 0.00 -5.14 4.34 0.13 -1.65 -3.35 132.00 134.72 2rdm h PRO 76 Ca -0.17 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.32 2rdm h PRO 76 Cb 1.10 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 32.02 2rdm h PRO 76 CO 0.34 0.00 -0.63 -0.80 -0.23 0.00 0.00 178.00 176.69 2rdm s ASN 77 N -4.66 5.12 -0.11 1.44 0.01 -1.26 -4.99 114.94 110.48 2rdm s ASN 77 Ca -0.04 -0.12 0.02 0.00 -0.71 0.00 0.00 52.86 52.01 2rdm s ASN 77 Cb 0.10 -1.88 -0.01 0.00 0.41 0.00 0.00 41.25 39.87 2rdm s ASN 77 CO 0.32 0.08 -0.17 -2.84 -1.51 0.00 0.00 177.10 172.98 2rdm s PRO 79 N 0.92 3.20 -0.10 -0.60 0.02 -1.26 -4.98 135.00 132.20 2rdm s PRO 79 Ca 0.02 -0.76 0.00 0.00 0.02 0.00 0.00 61.00 60.28 2rdm s PRO 79 Cb -0.14 -2.49 0.02 0.00 0.02 0.00 0.00 34.50 31.92 2rdm s PRO 79 CO 0.02 0.23 -0.08 0.42 -0.33 0.00 0.00 177.00 177.26 2rdm s ILE 80 N 0.28 1.02 -0.14 2.83 -1.09 -1.26 -1.30 121.20 121.54 2rdm s ILE 80 Ca -0.13 -0.32 0.02 0.00 -2.23 0.00 0.00 60.65 58.00 2rdm s ILE 80 Cb -0.16 -1.02 0.01 0.00 -1.58 0.00 0.00 42.46 39.71 2rdm s ILE 80 CO 0.07 0.36 -0.19 -0.69 -1.23 0.00 0.00 174.94 173.25 2rdm s VAL 81 N 1.48 1.88 0.02 2.92 1.01 -0.15 -1.85 120.40 125.70 2rdm s VAL 81 Ca 0.01 -0.86 -0.06 0.00 0.00 0.00 0.00 61.98 61.06 2rdm s VAL 81 Cb -0.13 -1.68 -0.05 0.00 0.00 0.00 0.00 36.38 34.52 2rdm s VAL 81 CO -0.06 0.51 0.27 -0.31 0.00 0.00 0.00 175.10 175.52 2rdm s TYR 82 N 0.97 3.57 -0.14 5.22 2.02 0.82 -1.18 117.35 128.63 2rdm s TYR 82 Ca -0.04 0.57 -0.00 0.00 -0.37 0.00 0.00 57.07 57.22 2rdm s TYR 82 Cb -0.15 -1.99 -0.01 0.00 -0.40 0.00 0.00 41.96 39.41 2rdm s TYR 82 CO -0.04 0.60 -0.13 0.42 -1.57 0.00 0.00 175.55 174.83 2rdm s ILE 83 N -1.32 2.99 0.03 2.71 1.01 0.19 0.53 121.20 127.34 2rdm s ILE 83 Ca 0.28 -0.67 -0.06 0.00 0.00 0.00 0.00 60.65 60.20 2rdm s ILE 83 Cb -0.13 -2.26 -0.01 0.00 0.01 0.00 0.00 42.46 40.07 2rdm s ILE 83 CO 0.17 0.52 0.10 -0.94 0.00 0.00 0.00 174.94 174.79 2rdm s SER 84 N 0.52 0.14 0.00 3.58 1.04 -0.13 -2.57 113.70 116.28 2rdm s SER 84 Ca -0.09 -0.44 0.00 0.00 0.48 0.00 0.00 55.95 55.90 2rdm s SER 84 Cb -0.16 0.22 0.00 0.00 0.10 0.00 0.00 66.02 66.18 2rdm s SER 84 CO 0.04 -0.46 0.00 0.61 0.98 0.00 0.00 173.24 174.41 2rdm n GLY 85 N 0.98 0.36 0.00 7.32 0.00 -1.26 -0.65 105.19 111.94 2rdm n GLY 85 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.82 2rdm n GLY 85 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2rdm n HIS 86 N -1.24 0.00 -3.50 1.61 8.25 -1.26 -4.86 115.22 114.22 2rdm n HIS 86 Ca 0.00 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.04 2rdm n HIS 86 Cb 0.00 0.00 -0.10 0.00 1.12 0.00 0.00 29.99 31.01 2rdm n HIS 86 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 2rdm s ALA 87 N -4.19 3.41 -0.46 -1.41 0.00 -1.26 -4.85 121.76 113.00 2rdm s ALA 87 Ca 0.00 -1.86 0.23 0.00 0.00 0.00 0.00 51.96 50.33 2rdm s ALA 87 Cb 0.00 -2.81 0.05 0.00 0.00 0.00 0.00 23.12 20.36 2rdm s ALA 87 CO 0.00 -1.52 1.04 0.00 0.00 0.00 0.00 175.76 175.27 2rdm n ALA 88 N 5.09 3.01 0.92 0.00 0.00 -1.26 -3.84 120.51 124.43 2rdm n ALA 88 Ca -0.11 -0.34 0.12 0.00 0.00 0.00 0.00 53.44 53.11 2rdm n ALA 88 Cb 0.45 -1.03 0.55 0.00 0.00 0.00 0.00 19.45 19.43 2rdm n ALA 88 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 2rdm n LEU 89 N -2.22 0.00 0.24 0.00 7.94 -1.26 -2.50 117.00 119.21 2rdm n LEU 89 Ca 0.01 0.46 0.08 0.00 -1.11 0.00 0.00 56.01 55.45 2rdm n LEU 89 Cb 0.48 -0.46 0.60 0.00 0.53 0.00 0.00 43.42 44.57 2rdm n LEU 89 CO 0.40 -0.07 0.93 -0.33 -1.11 0.00 0.00 177.39 177.21 2rdm h GLU 90 N 0.00 0.00 -0.94 1.96 5.08 -1.98 -3.03 114.58 115.67 2rdm h GLU 90 Ca 0.00 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 58.50 2rdm h GLU 90 Cb 0.39 0.00 -0.09 0.00 0.50 0.00 0.00 28.75 29.55 2rdm h GLU 90 CO 0.00 0.16 0.56 2.35 -1.00 0.00 0.00 179.01 181.08 2rdm h TRP 91 N 0.00 1.00 -0.51 4.33 7.01 -1.74 0.14 115.95 126.19 2rdm h TRP 91 Ca -0.00 0.03 0.14 0.00 2.11 0.00 0.00 58.89 61.17 2rdm h TRP 91 Cb 0.33 -0.31 -0.02 0.00 -2.10 0.00 0.00 29.16 27.07 2rdm h TRP 91 CO 0.00 0.33 0.36 0.00 -2.79 0.00 0.00 178.44 176.35 2rdm h ALA 92 N 1.55 2.44 0.00 2.65 0.00 -1.74 0.11 119.26 124.26 2rdm h ALA 92 Ca 0.49 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.38 2rdm h ALA 92 Cb 0.58 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.40 2rdm h ALA 92 CO -0.31 -0.58 -1.19 -1.13 0.00 0.00 0.00 179.25 176.04 2rdm n SER 93 N -4.40 1.71 -0.01 0.00 3.41 -0.82 -4.76 113.62 108.75 2rdm n SER 93 Ca 0.09 -0.27 0.00 0.00 -0.26 0.00 0.00 58.87 58.44 2rdm n SER 93 Cb 0.56 1.35 -0.02 0.00 -0.26 0.00 0.00 64.21 65.85 2rdm n SER 93 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 2rdm n ASN 94 N -1.68 4.48 -4.74 4.04 3.02 0.44 -5.06 115.26 115.76 2rdm n ASN 94 Ca -0.01 0.00 -0.33 0.00 -0.03 0.00 0.00 54.58 54.21 2rdm n ASN 94 Cb 0.26 0.84 0.09 0.00 -0.61 0.00 0.00 39.78 40.36 2rdm n ASN 94 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 2rdm s GLY 95 N -2.74 2.13 0.52 7.41 0.00 0.36 -4.95 107.32 110.04 2rdm s GLY 95 Ca -0.01 0.68 -0.08 0.00 0.00 0.00 0.00 44.72 45.30 2rdm s GLY 95 CO 0.09 1.06 0.87 -1.34 0.00 0.00 0.00 173.10 173.78 2rdm s VAL 96 N -2.28 4.81 0.47 1.40 -7.23 -1.26 -4.99 120.40 111.32 2rdm s VAL 96 Ca 0.70 0.53 -0.24 0.00 -1.81 0.00 0.00 61.98 61.16 2rdm s VAL 96 Cb -0.24 -3.84 -0.07 0.00 0.56 0.00 0.00 36.38 32.78 2rdm s VAL 96 CO 0.47 -0.89 1.38 -2.84 -0.31 0.00 0.00 175.10 172.91 2rdm s PRO 97 N -4.72 3.56 -0.92 4.82 0.02 -1.26 -3.00 135.00 133.49 2rdm s PRO 97 Ca 0.51 2.30 0.00 0.00 0.02 0.00 0.00 61.00 63.83 2rdm s PRO 97 Cb -0.10 -2.53 0.00 0.00 0.02 0.00 0.00 34.50 31.88 2rdm s PRO 97 CO 0.45 -0.88 0.00 -0.25 -0.33 0.00 0.00 177.00 175.99 2rdm n ASP 98 N -0.42 -4.63 -4.94 2.53 8.00 -1.26 -5.01 116.55 110.81 2rdm n ASP 98 Ca 0.07 0.21 -0.24 0.00 0.71 0.00 0.00 54.79 55.54 2rdm n ASP 98 Cb 0.43 -2.89 0.03 0.00 -0.02 0.00 0.00 41.12 38.67 2rdm n ASP 98 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 2rdm s SER 99 N -2.59 5.44 -0.02 -2.24 1.04 -1.16 -4.75 113.70 109.43 2rdm s SER 99 Ca 0.00 0.34 0.07 0.00 0.48 0.00 0.00 55.95 56.85 2rdm s SER 99 Cb 0.00 -1.32 -0.02 0.00 0.10 0.00 0.00 66.02 64.78 2rdm s SER 99 CO 0.00 -1.07 -0.23 -0.63 0.98 0.00 0.00 173.24 172.29 2rdm s ILE 100 N -2.84 1.85 -0.12 -1.02 1.01 -0.77 -5.04 121.20 114.27 2rdm s ILE 100 Ca 0.54 -1.00 0.02 0.00 0.00 0.00 0.00 60.65 60.21 2rdm s ILE 100 Cb -0.10 -1.54 -0.01 0.00 0.01 0.00 0.00 42.46 40.82 2rdm s ILE 100 CO 0.41 0.52 -0.18 -0.51 0.00 0.00 0.00 174.94 175.19 2rdm s ILE 101 N -0.52 2.62 -0.22 2.92 2.07 -1.26 -0.13 121.20 126.67 2rdm s ILE 101 Ca 0.08 -0.82 -0.08 0.00 -1.41 0.00 0.00 60.65 58.43 2rdm s ILE 101 Cb -0.09 -2.06 -0.04 0.00 0.13 0.00 0.00 42.46 40.40 2rdm s ILE 101 CO -0.01 0.54 0.08 -0.76 -1.91 0.00 0.00 174.94 172.88 2rdm s LEU 102 N 0.34 3.67 -0.21 8.50 1.43 0.19 -4.93 118.68 127.66 2rdm s LEU 102 Ca -0.14 -0.06 -0.11 0.00 -1.03 0.00 0.00 54.13 52.79 2rdm s LEU 102 Cb -0.17 -1.96 -0.05 0.00 0.03 0.00 0.00 46.19 44.04 2rdm s LEU 102 CO 0.07 0.05 0.17 -0.70 0.23 0.00 0.00 176.35 176.18 2rdm s GLU 103 N 1.10 4.16 0.35 1.70 2.12 -1.26 -0.95 118.70 125.91 2rdm s GLU 103 Ca 0.05 -0.18 -0.28 0.00 0.36 0.00 0.00 54.97 54.92 2rdm s GLU 103 Cb -0.14 -3.47 -0.10 0.00 0.26 0.00 0.00 34.13 30.68 2rdm s GLU 103 CO 0.03 0.19 1.36 0.15 -0.54 0.00 0.00 175.26 176.46 2rdm s LYS 104 N 0.66 4.26 0.32 4.30 1.02 0.17 -3.89 119.74 126.58 2rdm s LYS 104 Ca 0.09 2.32 -0.26 0.00 0.02 0.00 0.00 55.97 58.14 2rdm s LYS 104 Cb -0.12 -3.02 -0.10 0.00 -0.52 0.00 0.00 37.83 34.06 2rdm s LYS 104 CO 0.01 -0.30 0.94 -1.25 -0.92 0.00 0.00 175.35 173.83 2rdm s PRO 105 N -1.91 4.58 0.06 -1.68 0.04 -1.26 -4.89 135.00 129.95 2rdm s PRO 105 Ca 0.50 1.32 0.00 0.00 0.04 0.00 0.00 61.00 62.86 2rdm s PRO 105 Cb -0.42 -2.82 -0.04 0.00 0.04 0.00 0.00 34.50 31.27 2rdm s PRO 105 CO 0.56 0.29 -0.05 -0.59 0.04 0.00 0.00 177.00 177.25 2rdm s PHE 106 N -1.60 0.64 0.44 0.56 -0.12 -1.25 -5.17 117.98 111.47 2rdm s PHE 106 Ca 0.50 -0.94 0.03 0.00 -0.05 0.00 0.00 56.93 56.47 2rdm s PHE 106 Cb -0.19 -0.42 0.00 0.00 -0.63 0.00 0.00 43.02 41.79 2rdm s PHE 106 CO 0.24 -0.27 0.63 0.95 -0.05 0.00 0.00 175.22 176.72 2rdm s THR 107 N -3.48 3.62 0.26 -4.49 -4.23 -1.26 -4.99 115.64 101.08 2rdm s THR 107 Ca 0.06 -0.73 -0.02 0.00 -1.18 0.00 0.00 61.69 59.83 2rdm s THR 107 Cb 0.05 -3.30 0.25 0.00 1.34 0.00 0.00 72.50 70.83 2rdm s THR 107 CO -0.07 -0.18 1.83 0.77 -0.54 0.00 0.00 174.62 176.44 2rdm h SER 108 N 0.49 0.84 -0.81 3.99 4.64 -2.00 -2.36 113.55 118.34 2rdm h SER 108 Ca -0.44 0.04 -0.01 0.00 -0.47 0.00 0.00 61.79 60.90 2rdm h SER 108 Cb 1.27 -0.13 -0.04 0.00 -0.31 0.00 0.00 62.40 63.19 2rdm h SER 108 CO 0.54 0.48 0.45 0.00 -0.87 0.00 0.00 176.83 177.42 2rdm h ALA 109 N 1.49 1.03 -0.53 5.18 0.00 -1.99 -1.42 119.26 123.03 2rdm h ALA 109 Ca 0.45 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.23 2rdm h ALA 109 Cb 0.38 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 17.83 2rdm h ALA 109 CO -0.24 0.54 0.31 1.96 0.00 0.00 0.00 179.25 181.82 2rdm h GLN 110 N 1.12 0.73 -0.12 0.00 4.20 -1.82 0.78 115.11 120.00 2rdm h GLN 110 Ca 0.28 -0.07 -0.01 0.00 0.06 0.00 0.00 58.65 58.91 2rdm h GLN 110 Cb 0.03 -0.15 -0.01 0.00 0.30 0.00 0.00 27.48 27.65 2rdm h GLN 110 CO -0.05 0.55 0.03 1.25 -0.67 0.00 0.00 178.83 179.94 2rdm h LEU 111 N 0.71 0.18 -0.35 1.46 5.85 -1.18 -1.55 115.31 120.43 2rdm h LEU 111 Ca 0.19 -0.22 0.01 0.00 0.84 0.00 0.00 57.88 58.70 2rdm h LEU 111 Cb 0.01 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 40.97 2rdm h LEU 111 CO -0.03 0.36 0.21 0.40 -0.34 0.00 0.00 178.44 179.03 2rdm h ILE 112 N -0.00 1.04 -0.82 4.05 2.04 -1.14 -1.77 117.51 120.91 2rdm h ILE 112 Ca 0.04 -0.14 0.01 0.00 1.00 0.00 0.00 64.86 65.76 2rdm h ILE 112 Cb 0.25 0.58 -0.04 0.00 -0.74 0.00 0.00 36.82 36.86 2rdm h ILE 112 CO 0.00 0.08 0.54 0.74 0.00 0.00 0.00 178.15 179.51 2rdm h THR 113 N 0.42 1.21 -0.16 -0.27 2.02 -0.75 -0.82 112.91 114.56 2rdm h THR 113 Ca 0.14 -0.38 -0.02 0.00 0.77 0.00 0.00 66.41 66.92 2rdm h THR 113 Cb 0.00 0.01 -0.01 0.00 -1.74 0.00 0.00 68.15 66.41 2rdm h THR 113 CO -0.07 0.20 0.01 0.00 0.37 0.00 0.00 175.52 176.04 2rdm h ALA 114 N 1.30 0.21 -0.17 6.16 0.00 -1.04 0.01 119.26 125.72 2rdm h ALA 114 Ca 0.30 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 2rdm h ALA 114 Cb -0.12 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 2rdm h ALA 114 CO -0.07 -0.11 0.01 0.28 0.00 0.00 0.00 179.25 179.37 2rdm h VAL 115 N 0.03 1.24 -0.38 0.00 2.07 -1.25 -2.56 116.25 115.41 2rdm h VAL 115 Ca 0.05 -0.80 -0.02 0.00 0.82 0.00 0.00 66.70 66.74 2rdm h VAL 115 Cb 0.34 1.43 -0.02 0.00 -1.52 0.00 0.00 31.29 31.52 2rdm h VAL 115 CO 0.01 0.24 0.14 0.28 0.02 0.00 0.00 177.57 178.26 2rdm h SER 116 N 0.06 0.53 -0.67 0.57 0.02 -1.06 -1.35 113.55 111.65 2rdm h SER 116 Ca 0.05 -0.18 -0.05 0.00 -0.84 0.00 0.00 61.79 60.77 2rdm h SER 116 Cb 0.35 -0.14 -0.03 0.00 0.14 0.00 0.00 62.40 62.72 2rdm h SER 116 CO 0.01 0.56 0.22 1.56 -1.14 0.00 0.00 176.83 178.04 2rdm h GLN 117 N 0.46 1.05 -0.32 3.45 4.20 -0.96 -0.98 115.11 122.01 2rdm h GLN 117 Ca 0.12 -0.21 -0.14 0.00 0.06 0.00 0.00 58.65 58.49 2rdm h GLN 117 Cb 0.21 -0.16 -0.00 0.00 0.30 0.00 0.00 27.48 27.82 2rdm h GLN 117 CO -0.01 0.89 -0.35 -0.07 -0.67 0.00 0.00 178.83 178.62 2rdm h LEU 118 N 1.01 0.86 -0.89 1.46 3.38 -1.28 -2.20 115.31 117.65 2rdm h LEU 118 Ca 0.23 -0.48 0.00 0.00 0.09 0.00 0.00 57.88 57.71 2rdm h LEU 118 Cb 0.27 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.74 2rdm h LEU 118 CO -0.01 1.16 0.56 -0.07 0.09 0.00 0.00 178.44 180.17 2rdm h LEU 119 N 0.56 1.05 -1.26 1.67 3.38 -1.08 -2.94 115.31 116.69 2rdm h LEU 119 Ca 0.05 -0.05 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 2rdm h LEU 119 Cb 0.94 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.41 2rdm h LEU 119 CO 0.09 0.79 -0.36 0.78 0.09 0.00 0.00 178.44 179.83 2rdm h ASN 120 N 1.22 0.00 0.81 -0.43 2.35 -1.05 -2.98 115.58 115.49 2rdm h ASN 120 Ca 0.32 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.07 2rdm h ASN 120 Cb -0.09 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.28 2rdm h ASN 120 CO -0.06 0.36 0.00 0.00 -1.65 0.00 0.00 177.43 176.07 2rdm n ALA 121 N -2.43 1.95 0.18 -0.83 0.00 -0.84 -2.78 120.51 115.76 2rdm n ALA 121 Ca -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 53.44 53.42 2rdm n ALA 121 Cb 0.41 -1.36 0.29 0.00 0.00 0.00 0.00 19.45 18.79 2rdm n ALA 121 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2rdm h ARG 122 N 0.00 0.00 0.00 0.00 3.08 -1.58 -3.51 114.38 112.37 2rdm h ARG 122 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 2rdm h ARG 122 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.45 2rdm h ARG 122 CO 0.00 0.42 0.00 0.39 -1.07 0.00 0.00 179.97 179.71