#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mel s GLN 3 N 0.00 0.99 -0.07 7.34 -0.21 0.18 -4.94 119.66 122.96 1mel s GLN 3 Ca 0.00 -1.13 -0.01 0.00 0.02 0.00 0.00 55.36 54.23 1mel s GLN 3 Cb 0.00 -1.02 0.03 0.00 1.00 0.00 0.00 33.01 33.01 1mel s GLN 3 CO 0.00 0.22 0.01 -0.51 -2.12 0.00 0.00 175.29 172.89 1mel s LEU 4 N -2.08 0.53 -0.28 2.90 1.43 -1.26 0.09 118.68 120.01 1mel s LEU 4 Ca 0.05 -0.06 0.02 0.00 -1.03 0.00 0.00 54.13 53.11 1mel s LEU 4 Cb -0.08 -0.40 0.07 0.00 0.03 0.00 0.00 46.19 45.81 1mel s LEU 4 CO 0.03 -0.20 -0.03 -1.58 0.23 0.00 0.00 176.35 174.80 1mel s GLN 5 N 2.00 1.69 0.61 1.70 2.00 -0.66 -4.38 119.66 122.61 1mel s GLN 5 Ca 0.05 -1.36 -0.10 0.00 -2.00 0.00 0.00 55.36 51.95 1mel s GLN 5 Cb -0.12 -2.80 -0.03 0.00 0.80 0.00 0.00 33.01 30.86 1mel s GLN 5 CO -0.05 -0.72 1.00 0.00 -0.50 0.00 0.00 175.29 175.02 1mel s ALA 6 N 1.19 3.12 0.14 1.58 0.00 -1.26 -2.72 121.76 123.81 1mel s ALA 6 Ca -0.01 -0.21 -0.10 0.00 0.00 0.00 0.00 51.96 51.64 1mel s ALA 6 Cb -0.19 -2.98 -0.00 0.00 0.00 0.00 0.00 23.12 19.94 1mel s ALA 6 CO -0.08 -0.72 0.27 -1.12 0.00 0.00 0.00 175.76 174.11 1mel s SER 7 N -4.20 0.04 0.00 0.00 0.01 -0.20 -4.95 113.70 104.40 1mel s SER 7 Ca 0.54 -0.76 0.00 0.00 1.31 0.00 0.00 55.95 57.04 1mel s SER 7 Cb -0.11 0.41 0.00 0.00 0.21 0.00 0.00 66.02 66.53 1mel s SER 7 CO 0.52 -0.84 0.00 0.61 0.41 0.00 0.00 173.24 173.93 1mel n GLY 8 N -0.17 -0.96 0.41 3.44 0.00 -1.26 -1.37 105.19 105.27 1mel n GLY 8 Ca -0.10 -1.96 0.05 0.00 0.00 0.00 0.00 46.02 44.01 1mel n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mel n GLY 9 N 0.00 -1.67 0.00 -0.02 0.00 -1.26 -4.97 105.19 97.27 1mel n GLY 9 Ca 0.00 -1.42 0.00 0.00 0.00 0.00 0.00 46.02 44.60 1mel n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mel n GLY 10 N -2.27 0.57 3.42 -0.02 0.00 -1.00 -5.00 105.19 100.89 1mel n GLY 10 Ca -0.00 -1.69 -0.26 0.00 0.00 0.00 0.00 46.02 44.07 1mel n GLY 10 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1mel s SER 11 N -4.00 3.36 0.09 1.61 1.04 -1.26 -0.79 113.70 113.75 1mel s SER 11 Ca 0.00 -0.89 -0.26 0.00 0.48 0.00 0.00 55.95 55.29 1mel s SER 11 Cb 0.00 -0.25 0.08 0.00 0.10 0.00 0.00 66.02 65.96 1mel s SER 11 CO 0.00 0.09 0.75 0.54 0.98 0.00 0.00 173.24 175.60 1mel s VAL 12 N -1.83 0.00 0.32 5.02 0.11 -0.96 -4.96 120.40 118.10 1mel s VAL 12 Ca 0.21 -0.05 -0.17 0.00 -2.93 0.00 0.00 61.98 59.04 1mel s VAL 12 Cb -0.07 -1.06 -0.09 0.00 -1.53 0.00 0.00 36.38 33.62 1mel s VAL 12 CO 0.10 0.00 0.77 -1.58 -3.33 0.00 0.00 175.10 171.06 1mel s GLN 13 N -3.45 4.09 0.29 1.54 0.74 -1.26 0.12 119.66 121.73 1mel s GLN 13 Ca 0.04 0.78 -0.28 0.00 0.05 0.00 0.00 55.36 55.95 1mel s GLN 13 Cb -0.01 -2.48 -0.14 0.00 1.10 0.00 0.00 33.01 31.48 1mel s GLN 13 CO -0.10 0.17 0.93 0.00 -0.55 0.00 0.00 175.29 175.75 1mel n ALA 14 N -0.20 -0.57 0.00 1.58 0.00 0.54 -1.24 120.51 120.62 1mel n ALA 14 Ca 0.03 0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.85 1mel n ALA 14 Cb 0.53 -1.96 0.00 0.00 0.00 0.00 0.00 19.45 18.01 1mel n ALA 14 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1mel n GLY 15 N 1.33 2.36 0.00 0.00 0.00 0.34 -4.95 105.19 104.26 1mel n GLY 15 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.13 1mel n GLY 15 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mel n GLY 16 N -2.00 -0.45 3.10 -0.02 0.00 -0.37 -4.19 105.19 101.26 1mel n GLY 16 Ca 0.00 -1.75 -0.09 0.00 0.00 0.00 0.00 46.02 44.17 1mel n GLY 16 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1mel s SER 17 N -1.00 0.73 0.05 1.61 0.01 -1.26 -1.75 113.70 112.10 1mel s SER 17 Ca 0.00 -0.87 -0.02 0.00 1.31 0.00 0.00 55.95 56.37 1mel s SER 17 Cb 0.00 0.13 -0.03 0.00 0.21 0.00 0.00 66.02 66.32 1mel s SER 17 CO 0.00 -0.45 -0.00 -0.76 0.41 0.00 0.00 173.24 172.43 1mel s LEU 18 N -2.56 2.35 -0.12 2.44 1.43 0.04 -4.99 118.68 117.27 1mel s LEU 18 Ca 0.03 -0.94 -0.02 0.00 -1.03 0.00 0.00 54.13 52.17 1mel s LEU 18 Cb 0.02 0.30 0.04 0.00 0.03 0.00 0.00 46.19 46.58 1mel s LEU 18 CO -0.05 -0.60 0.01 -0.60 0.23 0.00 0.00 176.35 175.33 1mel s ARG 19 N -3.82 0.73 0.24 1.70 3.52 -1.26 -0.83 118.95 119.23 1mel s ARG 19 Ca 0.06 -0.14 0.02 0.00 -0.13 0.00 0.00 55.73 55.54 1mel s ARG 19 Cb 0.07 -1.48 -0.04 0.00 -1.56 0.00 0.00 34.95 31.94 1mel s ARG 19 CO -0.10 -0.43 0.40 -0.51 -0.81 0.00 0.00 175.30 173.85 1mel s LEU 20 N 1.90 4.23 0.05 -0.88 1.43 -0.16 -4.27 118.68 120.98 1mel s LEU 20 Ca 0.03 0.28 -0.02 0.00 -1.03 0.00 0.00 54.13 53.38 1mel s LEU 20 Cb -0.14 -3.07 -0.03 0.00 0.03 0.00 0.00 46.19 42.98 1mel s LEU 20 CO -0.07 -0.09 0.01 -0.44 0.23 0.00 0.00 176.35 175.99 1mel s SER 21 N -3.61 0.41 -0.23 2.29 0.01 -0.47 -1.43 113.70 110.67 1mel s SER 21 Ca 0.37 -0.90 -0.10 0.00 1.31 0.00 0.00 55.95 56.62 1mel s SER 21 Cb -0.10 0.22 0.09 0.00 0.21 0.00 0.00 66.02 66.43 1mel s SER 21 CO 0.30 -0.60 0.53 0.00 0.41 0.00 0.00 173.24 173.88 1mel s ALA 23 N 2.12 2.69 0.11 0.00 0.00 -1.10 -0.89 121.76 124.68 1mel s ALA 23 Ca -0.07 -1.01 -0.21 0.00 0.00 0.00 0.00 51.96 50.68 1mel s ALA 23 Cb -0.09 -1.40 -0.07 0.00 0.00 0.00 0.00 23.12 21.56 1mel s ALA 23 CO -0.16 -0.03 0.63 0.00 0.00 0.00 0.00 175.76 176.20 1mel s ALA 24 N 0.81 3.55 0.09 0.00 0.00 -0.83 -1.66 121.76 123.72 1mel s ALA 24 Ca -0.04 0.11 0.03 0.00 0.00 0.00 0.00 51.96 52.07 1mel s ALA 24 Cb -0.15 -2.72 -0.04 0.00 0.00 0.00 0.00 23.12 20.22 1mel s ALA 24 CO 0.01 0.37 -0.09 -1.12 0.00 0.00 0.00 175.76 174.93 1mel s SER 25 N -1.18 1.28 0.00 0.00 0.01 0.11 -4.28 113.70 109.64 1mel s SER 25 Ca 0.32 -0.81 0.00 0.00 1.31 0.00 0.00 55.95 56.77 1mel s SER 25 Cb -0.20 0.03 0.00 0.00 0.21 0.00 0.00 66.02 66.06 1mel s SER 25 CO 0.21 -0.30 0.00 0.61 0.41 0.00 0.00 173.24 174.17 1mel n GLY 26 N 0.58 0.47 3.83 3.44 0.00 -1.26 0.52 105.19 112.76 1mel n GLY 26 Ca -0.16 -0.71 -0.35 0.00 0.00 0.00 0.00 46.02 44.80 1mel n GLY 26 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1mel s TYR 27 N -2.00 3.46 -0.24 1.61 1.51 -1.26 -4.41 117.35 116.02 1mel s TYR 27 Ca 0.00 0.38 -0.16 0.00 -1.01 0.00 0.00 57.07 56.28 1mel s TYR 27 Cb 0.00 -1.86 -0.12 0.00 -0.11 0.00 0.00 41.96 39.87 1mel s TYR 27 CO 0.00 0.64 -0.19 0.25 -1.11 0.00 0.00 175.55 175.14 1mel n THR 28 N 1.67 1.52 -4.74 -0.71 -2.24 -1.26 -4.94 114.28 103.58 1mel n THR 28 Ca -0.17 -0.17 -0.25 0.00 -2.27 0.00 0.00 64.05 61.19 1mel n THR 28 Cb 0.54 -2.03 -0.16 0.00 -2.10 0.00 0.00 70.33 66.58 1mel n THR 28 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1mel s ILE 29 N -2.51 1.30 0.00 2.28 1.01 -1.26 -5.08 121.20 116.94 1mel s ILE 29 Ca -0.33 -0.63 0.00 0.00 0.00 0.00 0.00 60.65 59.69 1mel s ILE 29 Cb 0.10 -1.13 0.00 0.00 0.01 0.00 0.00 42.46 41.43 1mel s ILE 29 CO 0.49 0.38 0.00 0.61 0.00 0.00 0.00 174.94 176.42 1mel n GLY 30 N 3.28 -1.80 3.69 6.18 0.00 -1.26 -4.89 105.19 110.39 1mel n GLY 30 Ca -0.19 -1.82 -0.30 0.00 0.00 0.00 0.00 46.02 43.71 1mel n GLY 30 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1mel s PRO 31 N 0.00 1.06 0.05 1.61 0.04 -1.26 -4.88 135.00 131.62 1mel s PRO 31 Ca 0.00 0.98 -0.13 0.00 0.04 0.00 0.00 61.00 61.89 1mel s PRO 31 Cb 0.00 -1.77 -0.32 0.00 0.04 0.00 0.00 34.50 32.44 1mel s PRO 31 CO 0.00 -2.42 1.06 -0.92 0.04 0.00 0.00 177.00 174.76 1mel h TYR 32 N -1.69 0.88 -3.97 0.56 5.03 -1.33 -3.42 116.97 113.04 1mel h TYR 32 Ca -0.49 -0.63 -0.41 0.00 2.58 0.00 0.00 58.73 59.79 1mel h TYR 32 Cb 1.28 -0.04 -0.22 0.00 1.55 0.00 0.00 36.73 39.30 1mel h TYR 32 CO 0.44 1.48 -0.78 0.00 -1.32 0.00 0.00 178.16 177.98 1mel s MET 34 N -1.57 0.01 0.25 0.00 -1.94 -1.16 -0.84 119.30 114.06 1mel s MET 34 Ca -0.02 0.13 -0.05 0.00 -1.71 0.00 0.00 55.69 54.05 1mel s MET 34 Cb -0.09 -0.11 0.02 0.00 2.01 0.00 0.00 34.83 36.65 1mel s MET 34 CO 0.02 -0.09 0.41 0.41 -0.01 0.00 0.00 175.02 175.76 1mel n GLY 35 N 3.64 1.99 3.12 -0.03 0.00 0.71 -1.70 105.19 112.91 1mel n GLY 35 Ca -0.20 -1.40 -0.22 0.00 0.00 0.00 0.00 46.02 44.20 1mel n GLY 35 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1mel s TRP 36 N -3.91 1.26 0.19 1.61 0.52 0.14 -1.69 118.94 117.05 1mel s TRP 36 Ca 0.16 -0.26 0.09 0.00 0.02 0.00 0.00 56.10 56.11 1mel s TRP 36 Cb -0.02 -0.80 -0.04 0.00 -1.15 0.00 0.00 33.47 31.46 1mel s TRP 36 CO 0.12 -0.01 -0.18 -0.06 0.02 0.00 0.00 176.95 176.84 1mel s PHE 37 N -0.43 1.86 -0.04 -1.98 0.40 0.21 -0.58 117.98 117.43 1mel s PHE 37 Ca 0.05 -0.47 -0.05 0.00 -0.60 0.00 0.00 56.93 55.85 1mel s PHE 37 Cb -0.06 -0.90 0.01 0.00 0.51 0.00 0.00 43.02 42.58 1mel s PHE 37 CO -0.00 0.38 0.13 -0.98 0.70 0.00 0.00 175.22 175.46 1mel s ARG 38 N -3.06 0.22 -0.56 0.44 1.70 0.02 0.31 118.95 118.01 1mel s ARG 38 Ca 0.19 0.07 0.01 0.00 -0.47 0.00 0.00 55.73 55.53 1mel s ARG 38 Cb -0.05 0.10 0.14 0.00 -0.57 0.00 0.00 34.95 34.58 1mel s ARG 38 CO 0.08 -0.04 0.33 -1.14 -1.08 0.00 0.00 175.30 173.45 1mel s GLN 39 N -0.22 2.21 0.50 3.89 2.00 -0.06 -0.21 119.66 127.77 1mel s GLN 39 Ca -0.03 -2.60 -0.21 0.00 -2.00 0.00 0.00 55.36 50.52 1mel s GLN 39 Cb -0.02 -3.48 -0.07 0.00 0.80 0.00 0.00 33.01 30.24 1mel s GLN 39 CO 0.00 -1.14 1.11 0.00 -0.50 0.00 0.00 175.29 174.77 1mel s ALA 40 N -0.23 2.83 -0.03 1.58 0.00 -1.26 -2.56 121.76 122.09 1mel s ALA 40 Ca 0.17 0.80 -0.30 0.00 0.00 0.00 0.00 51.96 52.63 1mel s ALA 40 Cb -0.24 -3.34 -0.07 0.00 0.00 0.00 0.00 23.12 19.47 1mel s ALA 40 CO -0.01 -0.61 1.96 -1.25 0.00 0.00 0.00 175.76 175.85 1mel s PRO 41 N -3.07 3.96 -0.01 0.00 0.04 -1.26 -2.30 135.00 132.35 1mel s PRO 41 Ca 0.68 2.41 0.00 0.00 0.04 0.00 0.00 61.00 64.14 1mel s PRO 41 Cb -0.23 -4.17 0.00 0.00 0.04 0.00 0.00 34.50 30.13 1mel s PRO 41 CO 0.27 -1.16 0.00 0.41 0.04 0.00 0.00 177.00 176.57 1mel n GLY 42 N 4.71 0.41 2.30 0.56 0.00 -1.26 -5.03 105.19 106.88 1mel n GLY 42 Ca 0.21 -0.84 -0.19 0.00 0.00 0.00 0.00 46.02 45.20 1mel n GLY 42 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1mel n LYS 43 N -3.00 0.94 -3.34 1.61 4.01 -0.97 -5.14 118.16 112.27 1mel n LYS 43 Ca -0.00 -2.35 -0.32 0.00 -0.51 0.00 0.00 58.31 55.13 1mel n LYS 43 Cb 0.00 0.95 -0.06 0.00 -0.51 0.00 0.00 35.03 35.42 1mel n LYS 43 CO 0.00 0.00 0.00 -1.21 -1.11 0.00 0.00 177.40 175.08 1mel s GLU 44 N -3.11 3.86 0.19 1.97 0.41 -1.26 -4.74 118.70 116.02 1mel s GLU 44 Ca 0.07 0.39 -0.32 0.00 -0.41 0.00 0.00 54.97 54.70 1mel s GLU 44 Cb 0.00 -2.59 -0.11 0.00 -1.78 0.00 0.00 34.13 29.65 1mel s GLU 44 CO 0.05 0.27 1.68 0.50 -0.49 0.00 0.00 175.26 177.27 1mel s ARG 45 N -2.85 4.15 -0.11 1.61 3.52 -1.26 -4.60 118.95 119.41 1mel s ARG 45 Ca 0.49 2.53 -0.01 0.00 -0.13 0.00 0.00 55.73 58.61 1mel s ARG 45 Cb -0.11 -3.13 -0.03 0.00 -1.56 0.00 0.00 34.95 30.13 1mel s ARG 45 CO 0.20 -0.71 -0.06 -2.00 -0.81 0.00 0.00 175.30 171.92 1mel s GLU 46 N 1.25 3.23 -0.27 5.12 2.12 0.71 -4.94 118.70 125.93 1mel s GLU 46 Ca 0.74 -0.54 -0.24 0.00 0.36 0.00 0.00 54.97 55.29 1mel s GLU 46 Cb -0.48 -2.75 -0.00 0.00 0.26 0.00 0.00 34.13 31.16 1mel s GLU 46 CO 0.32 0.44 0.79 0.20 -0.54 0.00 0.00 175.26 176.47 1mel s GLY 47 N -0.18 1.74 -0.24 -1.50 0.00 -1.26 -0.80 107.32 105.07 1mel s GLY 47 Ca 0.03 -0.29 -0.17 0.00 0.00 0.00 0.00 44.72 44.28 1mel s GLY 47 CO 0.03 1.74 -0.06 -0.62 0.00 0.00 0.00 173.10 174.19 1mel n VAL 48 N 5.37 1.54 -3.58 1.40 0.31 0.26 -4.26 118.33 119.36 1mel n VAL 48 Ca 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 64.34 64.02 1mel n VAL 48 Cb 0.48 -1.95 -0.06 0.00 -0.91 0.00 0.00 33.84 31.40 1mel n VAL 48 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1mel s ALA 49 N -2.44 -1.86 0.06 3.52 0.00 -1.16 -0.85 121.76 119.04 1mel s ALA 49 Ca -0.34 1.66 -0.04 0.00 0.00 0.00 0.00 51.96 53.24 1mel s ALA 49 Cb 0.10 -0.75 -0.02 0.00 0.00 0.00 0.00 23.12 22.45 1mel s ALA 49 CO 0.55 -0.32 0.06 0.00 0.00 0.00 0.00 175.76 176.05 1mel s ALA 50 N -0.55 0.19 -0.02 0.00 0.00 -0.62 0.24 121.76 121.00 1mel s ALA 50 Ca -0.03 -0.93 -0.02 0.00 0.00 0.00 0.00 51.96 50.98 1mel s ALA 50 Cb -0.02 0.34 0.00 0.00 0.00 0.00 0.00 23.12 23.44 1mel s ALA 50 CO 0.02 -0.41 0.06 -1.50 0.00 0.00 0.00 175.76 173.93 1mel s ILE 51 N -3.74 0.02 -0.46 0.00 2.07 -0.69 -1.43 121.20 116.97 1mel s ILE 51 Ca 0.05 -0.13 -0.29 0.00 -1.41 0.00 0.00 60.65 58.87 1mel s ILE 51 Cb 0.06 -0.13 0.03 0.00 0.13 0.00 0.00 42.46 42.55 1mel s ILE 51 CO -0.10 -0.07 1.10 0.20 -1.91 0.00 0.00 174.94 174.17 1mel s ASN 52 N -0.20 6.64 0.31 4.50 -0.87 0.16 -2.97 114.94 122.52 1mel s ASN 52 Ca -0.02 0.48 -0.28 0.00 -1.57 0.00 0.00 52.86 51.46 1mel s ASN 52 Cb -0.02 -2.54 -0.13 0.00 -0.02 0.00 0.00 41.25 38.54 1mel s ASN 52 CO 0.00 -1.19 1.08 0.23 -2.57 0.00 0.00 177.10 174.65 1mel n MET 53 N 7.67 1.56 0.00 -0.60 2.81 0.34 -0.00 117.12 128.89 1mel n MET 53 Ca 0.11 0.55 0.00 0.00 -1.81 0.00 0.00 57.70 56.55 1mel n MET 53 Cb 0.49 -1.99 0.00 0.00 -0.71 0.00 0.00 33.22 31.01 1mel n MET 53 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1mel n GLY 54 N 1.09 2.16 0.35 3.03 0.00 -1.26 -4.20 105.19 106.37 1mel n GLY 54 Ca 0.08 0.11 0.31 0.00 0.00 0.00 0.00 46.02 46.52 1mel n GLY 54 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1mel h GLY 55 N 0.00 2.05 0.00 -0.02 0.00 -1.95 -3.45 103.07 99.70 1mel h GLY 55 Ca 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 47.33 47.17 1mel h GLY 55 CO 0.00 -0.66 0.00 0.61 0.00 0.00 0.00 176.54 176.49 1mel n GLY 56 N -1.32 0.68 3.75 4.60 0.00 1.00 -5.01 105.19 108.90 1mel n GLY 56 Ca 0.37 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.98 1mel n GLY 56 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1mel s ILE 57 N -2.52 3.37 0.17 -0.61 -1.09 -1.25 -4.69 121.20 114.58 1mel s ILE 57 Ca 0.00 1.30 0.10 0.00 -2.23 0.00 0.00 60.65 59.82 1mel s ILE 57 Cb 0.00 -3.83 -0.04 0.00 -1.58 0.00 0.00 42.46 37.01 1mel s ILE 57 CO 0.00 0.28 -0.16 0.42 -1.23 0.00 0.00 174.94 174.25 1mel s THR 58 N -0.82 2.85 0.02 2.92 -4.23 -1.26 0.39 115.64 115.51 1mel s THR 58 Ca 0.48 -1.73 -0.01 0.00 -1.18 0.00 0.00 61.69 59.25 1mel s THR 58 Cb -0.34 -2.37 -0.02 0.00 1.34 0.00 0.00 72.50 71.11 1mel s THR 58 CO 0.42 -0.06 -0.01 -0.31 -0.54 0.00 0.00 174.62 174.12 1mel s TYR 59 N -1.55 0.26 0.02 3.99 1.51 -0.51 -4.98 117.35 116.08 1mel s TYR 59 Ca 0.22 -0.53 -0.02 0.00 -1.01 0.00 0.00 57.07 55.73 1mel s TYR 59 Cb -0.09 -0.19 -0.01 0.00 -0.11 0.00 0.00 41.96 41.55 1mel s TYR 59 CO 0.12 -0.22 0.01 0.71 -1.11 0.00 0.00 175.55 175.07 1mel s TYR 60 N -1.65 0.20 0.55 2.71 2.02 -1.26 -1.59 117.35 118.33 1mel s TYR 60 Ca -0.14 -0.43 -0.19 0.00 -0.37 0.00 0.00 57.07 55.94 1mel s TYR 60 Cb -0.08 -0.15 -0.06 0.00 -0.40 0.00 0.00 41.96 41.27 1mel s TYR 60 CO -0.01 -0.21 1.10 0.00 -1.57 0.00 0.00 175.55 174.86 1mel s ALA 61 N -1.42 2.71 0.52 3.71 0.00 -0.03 -4.86 121.76 122.39 1mel s ALA 61 Ca -0.15 0.72 0.26 0.00 0.00 0.00 0.00 51.96 52.78 1mel s ALA 61 Cb -0.09 -3.32 1.55 0.00 0.00 0.00 0.00 23.12 21.26 1mel s ALA 61 CO -0.00 -0.73 2.16 -0.44 0.00 0.00 0.00 175.76 176.75 1mel h ASP 62 N 1.10 0.00 -0.07 0.00 3.32 -1.91 -2.07 116.42 116.78 1mel h ASP 62 Ca -0.49 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 56.54 1mel h ASP 62 Cb 1.25 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.80 1mel h ASP 62 CO 0.57 0.06 -0.01 0.77 -1.72 0.00 0.00 179.24 178.90 1mel h SER 63 N 0.00 0.14 -0.28 6.45 4.64 -1.97 -3.07 113.55 119.47 1mel h SER 63 Ca -0.00 -0.36 0.00 0.00 -0.47 0.00 0.00 61.79 60.96 1mel h SER 63 Cb 0.13 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 1mel h SER 63 CO 0.01 0.47 0.00 1.33 -0.87 0.00 0.00 176.83 177.77 1mel n VAL 64 N -4.81 0.53 -2.43 0.95 0.24 -0.97 -4.87 118.33 106.97 1mel n VAL 64 Ca -0.07 -0.42 -0.42 0.00 -2.04 0.00 0.00 64.34 61.39 1mel n VAL 64 Cb 0.22 0.07 -0.03 0.00 -1.47 0.00 0.00 33.84 32.64 1mel n VAL 64 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 1mel s LYS 65 N -1.63 4.35 0.00 7.34 2.20 -0.82 -2.26 119.74 128.92 1mel s LYS 65 Ca 0.20 1.72 0.00 0.00 -0.36 0.00 0.00 55.97 57.53 1mel s LYS 65 Cb 0.11 -3.54 0.00 0.00 -1.51 0.00 0.00 37.83 32.89 1mel s LYS 65 CO 0.12 -0.45 0.00 0.41 -0.36 0.00 0.00 175.35 175.07 1mel n GLY 66 N 3.39 2.34 0.13 5.54 0.00 -1.26 -4.86 105.19 110.47 1mel n GLY 66 Ca 0.11 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.93 1mel n GLY 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1mel n ARG 67 N -0.11 0.64 -3.58 1.61 1.74 -1.06 -4.98 116.66 110.92 1mel n ARG 67 Ca 0.00 0.17 -0.25 0.00 -0.77 0.00 0.00 57.85 57.00 1mel n ARG 67 Cb 0.00 -1.52 -0.02 0.00 -1.02 0.00 0.00 32.46 29.90 1mel n ARG 67 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 1mel s PHE 68 N -2.52 3.48 -0.13 -1.55 0.40 -0.96 -2.80 117.98 113.91 1mel s PHE 68 Ca -0.35 0.30 -0.05 0.00 -0.60 0.00 0.00 56.93 56.22 1mel s PHE 68 Cb 0.10 -1.83 0.06 0.00 0.51 0.00 0.00 43.02 41.85 1mel s PHE 68 CO 0.59 0.26 0.27 0.99 0.70 0.00 0.00 175.22 178.03 1mel s THR 69 N -2.11 -0.32 -0.08 0.64 2.01 -0.58 -4.93 115.64 110.28 1mel s THR 69 Ca 0.39 0.24 -0.03 0.00 0.31 0.00 0.00 61.69 62.59 1mel s THR 69 Cb -0.10 -0.44 -0.04 0.00 0.01 0.00 0.00 72.50 71.93 1mel s THR 69 CO 0.32 0.10 0.04 -0.51 -0.69 0.00 0.00 174.62 173.88 1mel s ILE 70 N 2.10 4.61 0.29 1.82 2.07 -1.26 -1.22 121.20 129.61 1mel s ILE 70 Ca -0.02 -0.17 -0.05 0.00 -1.41 0.00 0.00 60.65 59.00 1mel s ILE 70 Cb -0.11 -2.98 -0.01 0.00 0.13 0.00 0.00 42.46 39.49 1mel s ILE 70 CO -0.09 0.58 0.41 -0.94 -1.91 0.00 0.00 174.94 172.99 1mel s SER 71 N -1.02 0.48 0.03 4.50 1.04 -0.60 -4.97 113.70 113.16 1mel s SER 71 Ca 0.15 -1.30 0.05 0.00 0.48 0.00 0.00 55.95 55.33 1mel s SER 71 Cb -0.12 0.59 -0.02 0.00 0.10 0.00 0.00 66.02 66.57 1mel s SER 71 CO 0.04 -1.16 -0.15 0.00 0.98 0.00 0.00 173.24 172.94 1mel s GLN 72 N -3.56 1.06 0.00 4.02 -2.07 -1.26 -0.99 119.66 116.86 1mel s GLN 72 Ca 0.30 -0.72 0.23 0.00 -1.82 0.00 0.00 55.36 53.34 1mel s GLN 72 Cb 0.01 -1.07 0.17 0.00 -1.09 0.00 0.00 33.01 31.02 1mel s GLN 72 CO 0.15 0.28 1.21 -3.47 -1.32 0.00 0.00 175.29 172.14 1mel n ASP 73 N 2.11 2.84 0.00 12.60 2.03 0.19 -4.97 116.55 131.35 1mel n ASP 73 Ca -0.17 -1.92 0.00 0.00 0.52 0.00 0.00 54.79 53.22 1mel n ASP 73 Cb 0.55 0.04 0.00 0.00 -0.72 0.00 0.00 41.12 40.98 1mel n ASP 73 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1mel n ASN 74 N 1.19 0.00 0.00 1.67 5.15 -1.22 -4.87 115.26 117.18 1mel n ASN 74 Ca 0.13 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 54.11 1mel n ASN 74 Cb 0.56 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.81 1mel n ASN 74 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1mel n ALA 75 N 11.87 0.00 -1.91 5.20 0.00 -1.26 -1.24 120.51 133.17 1mel n ALA 75 Ca 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 53.08 1mel n ALA 75 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.44 1mel n ALA 75 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1mel n LYS 76 N 0.82 3.81 -4.26 0.00 4.01 -1.26 -4.77 118.16 116.51 1mel n LYS 76 Ca 0.00 -3.27 -0.30 0.00 -0.51 0.00 0.00 58.31 54.22 1mel n LYS 76 Cb 0.00 -2.41 -0.09 0.00 -0.51 0.00 0.00 35.03 32.02 1mel n LYS 76 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 1mel n ASN 77 N 0.94 0.75 -4.79 4.39 3.02 -0.37 -1.95 115.26 117.25 1mel n ASN 77 Ca 0.55 -1.24 -0.38 0.00 -0.03 0.00 0.00 54.58 53.48 1mel n ASN 77 Cb 0.35 -1.82 -0.06 0.00 -0.61 0.00 0.00 39.78 37.64 1mel n ASN 77 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1mel s THR 78 N -4.32 5.03 0.16 3.41 2.01 -0.57 -2.47 115.64 118.89 1mel s THR 78 Ca 0.00 0.96 0.03 0.00 0.31 0.00 0.00 61.69 62.99 1mel s THR 78 Cb -0.00 -3.79 -0.05 0.00 0.01 0.00 0.00 72.50 68.67 1mel s THR 78 CO 0.98 0.48 -0.03 0.68 -0.69 0.00 0.00 174.62 176.03 1mel s VAL 79 N -0.42 0.85 0.06 3.82 -7.23 -0.06 -0.63 120.40 116.78 1mel s VAL 79 Ca 0.26 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.45 1mel s VAL 79 Cb -0.17 -2.02 -0.03 0.00 0.56 0.00 0.00 36.38 34.72 1mel s VAL 79 CO 0.13 -0.58 -0.07 -0.31 -0.31 0.00 0.00 175.10 173.96 1mel s TYR 80 N -3.54 0.76 -0.17 2.82 2.02 -0.16 -1.04 117.35 118.03 1mel s TYR 80 Ca 0.21 -0.66 -0.01 0.00 -0.37 0.00 0.00 57.07 56.24 1mel s TYR 80 Cb 0.05 -0.45 0.05 0.00 -0.40 0.00 0.00 41.96 41.21 1mel s TYR 80 CO 0.02 -0.11 -0.02 -1.17 -1.57 0.00 0.00 175.55 172.70 1mel s LEU 81 N -2.14 1.46 -0.21 -1.29 2.96 -0.51 -1.56 118.68 117.38 1mel s LEU 81 Ca -0.02 -0.69 -0.18 0.00 -0.22 0.00 0.00 54.13 53.02 1mel s LEU 81 Cb -0.04 -0.79 -0.03 0.00 0.50 0.00 0.00 46.19 45.83 1mel s LEU 81 CO -0.02 -0.23 0.52 -0.22 -1.32 0.00 0.00 176.35 175.08 1mel s LEU 82 N 1.72 4.13 -0.24 -0.68 2.96 -0.36 -0.99 118.68 125.22 1mel s LEU 82 Ca 0.00 0.64 0.02 0.00 -0.22 0.00 0.00 54.13 54.57 1mel s LEU 82 Cb -0.16 -2.70 0.05 0.00 0.50 0.00 0.00 46.19 43.88 1mel s LEU 82 CO -0.07 -0.20 -0.13 -0.04 -1.32 0.00 0.00 176.35 174.59 1mel s MET 83 N 1.77 2.49 0.32 1.98 -1.94 -0.01 -1.52 119.30 122.39 1mel s MET 83 Ca 0.23 -1.18 0.09 0.00 -1.71 0.00 0.00 55.69 53.12 1mel s MET 83 Cb -0.15 -2.81 -0.04 0.00 2.01 0.00 0.00 34.83 33.83 1mel s MET 83 CO 0.09 -0.46 0.09 -0.80 -0.01 0.00 0.00 175.02 173.93 1mel s ASN 84 N 1.17 4.59 -1.48 3.03 0.01 -1.12 -0.78 114.94 120.36 1mel s ASN 84 Ca -0.04 -0.77 -0.12 0.00 -0.71 0.00 0.00 52.86 51.22 1mel s ASN 84 Cb -0.18 -0.74 0.08 0.00 0.41 0.00 0.00 41.25 40.82 1mel s ASN 84 CO -0.07 -0.22 0.81 -1.20 -1.51 0.00 0.00 177.10 174.91 1mel n SER 85 N -1.06 -4.69 -4.71 -1.22 7.64 -1.20 -4.71 113.62 103.67 1mel n SER 85 Ca -0.04 -0.62 -0.43 0.00 1.01 0.00 0.00 58.87 58.79 1mel n SER 85 Cb 0.61 -3.78 -0.02 0.00 -1.01 0.00 0.00 64.21 60.00 1mel n SER 85 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1mel n LEU 86 N -4.36 3.81 -4.45 -3.43 4.77 -0.72 -4.65 117.00 107.98 1mel n LEU 86 Ca 0.01 1.12 -0.25 0.00 -0.03 0.00 0.00 56.01 56.86 1mel n LEU 86 Cb 0.54 -1.53 -0.11 0.00 -2.33 0.00 0.00 43.42 40.00 1mel n LEU 86 CO 0.66 -0.07 -0.50 -1.61 -1.33 0.00 0.00 177.39 174.55 1mel s GLU 87 N -0.02 1.62 0.54 3.23 0.41 -1.26 0.13 118.70 123.34 1mel s GLU 87 Ca 0.69 -1.68 0.36 0.00 -0.41 0.00 0.00 54.97 53.93 1mel s GLU 87 Cb -0.56 -1.79 1.96 0.00 -1.78 0.00 0.00 34.13 31.96 1mel s GLU 87 CO 0.45 0.35 2.11 -1.00 -0.49 0.00 0.00 175.26 176.68 1mel h PRO 88 N 2.61 0.00 0.00 0.39 0.13 -1.88 -1.21 132.00 132.04 1mel h PRO 88 Ca -0.42 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 1mel h PRO 88 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1mel h PRO 88 CO 0.56 0.00 0.00 0.93 -0.23 0.00 0.00 178.00 179.26 1mel h GLU 89 N 0.00 0.00 -0.03 0.86 3.07 -1.96 -1.56 114.58 114.97 1mel h GLU 89 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 1mel h GLU 89 Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 1mel h GLU 89 CO 0.00 0.00 0.00 -0.25 -1.40 0.00 0.00 179.01 177.36 1mel n ASP 90 N -2.72 0.63 -4.68 1.42 8.00 -0.46 -4.85 116.55 113.89 1mel n ASP 90 Ca 0.01 -1.31 -0.42 0.00 0.71 0.00 0.00 54.79 53.77 1mel n ASP 90 Cb 0.26 -0.01 -0.03 0.00 -0.02 0.00 0.00 41.12 41.32 1mel n ASP 90 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1mel s THR 91 N -1.97 3.48 0.00 -3.53 2.01 -0.59 -4.86 115.64 110.18 1mel s THR 91 Ca 0.39 0.84 0.00 0.00 0.31 0.00 0.00 61.69 63.23 1mel s THR 91 Cb 0.19 -3.54 0.00 0.00 0.01 0.00 0.00 72.50 69.16 1mel s THR 91 CO 0.31 -0.02 0.00 0.00 -0.69 0.00 0.00 174.62 174.23 1mel n ALA 92 N 5.76 0.00 -2.63 7.40 0.00 -0.73 -4.42 120.51 125.89 1mel n ALA 92 Ca 0.15 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.20 1mel n ALA 92 Cb 0.42 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.79 1mel n ALA 92 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1mel s ILE 93 N -2.00 5.23 -0.22 0.00 1.01 -1.06 -1.81 121.20 122.35 1mel s ILE 93 Ca 0.00 0.50 -0.10 0.00 0.00 0.00 0.00 60.65 61.05 1mel s ILE 93 Cb 0.00 -3.66 -0.05 0.00 0.01 0.00 0.00 42.46 38.76 1mel s ILE 93 CO 0.00 0.22 0.15 -0.31 0.00 0.00 0.00 174.94 175.00 1mel s TYR 94 N 1.66 3.36 -0.02 3.97 1.51 0.27 -0.89 117.35 127.22 1mel s TYR 94 Ca 0.14 0.29 0.05 0.00 -1.01 0.00 0.00 57.07 56.54 1mel s TYR 94 Cb -0.15 -2.22 -0.03 0.00 -0.11 0.00 0.00 41.96 39.45 1mel s TYR 94 CO 0.09 0.18 -0.17 0.71 -1.11 0.00 0.00 175.55 175.24 1mel s TYR 95 N 0.70 2.61 0.09 2.71 2.02 0.15 -1.06 117.35 124.57 1mel s TYR 95 Ca 0.08 -0.23 -0.07 0.00 -0.37 0.00 0.00 57.07 56.48 1mel s TYR 95 Cb -0.12 -1.57 -0.06 0.00 -0.40 0.00 0.00 41.96 39.81 1mel s TYR 95 CO 0.01 0.16 0.37 0.00 -1.57 0.00 0.00 175.55 174.52 1mel s ALA 97 N -1.48 -0.93 0.12 0.00 0.00 -0.68 -1.82 121.76 116.97 1mel s ALA 97 Ca 0.35 0.71 0.08 0.00 0.00 0.00 0.00 51.96 53.11 1mel s ALA 97 Cb -0.13 -0.22 -0.04 0.00 0.00 0.00 0.00 23.12 22.73 1mel s ALA 97 CO 0.20 -0.24 -0.19 0.00 0.00 0.00 0.00 175.76 175.54 1mel s ALA 98 N -0.69 1.81 -0.34 0.00 0.00 -0.03 -0.21 121.76 122.31 1mel s ALA 98 Ca -0.08 -1.32 -0.04 0.00 0.00 0.00 0.00 51.96 50.53 1mel s ALA 98 Cb -0.04 -0.20 0.06 0.00 0.00 0.00 0.00 23.12 22.94 1mel s ALA 98 CO 0.03 0.28 0.08 0.34 0.00 0.00 0.00 175.76 176.50 1mel s ASP 99 N -2.21 5.12 0.00 0.00 -1.08 -0.02 -1.70 116.67 116.78 1mel s ASP 99 Ca 0.09 -1.41 0.30 0.00 -0.52 0.00 0.00 52.55 51.01 1mel s ASP 99 Cb -0.08 -1.79 1.57 0.00 -1.46 0.00 0.00 42.92 41.15 1mel s ASP 99 CO 0.05 -0.35 2.06 -1.20 0.52 0.00 0.00 175.17 176.25 1mel n SER 100 N 4.68 0.00 -4.72 -0.34 7.64 -1.26 -1.13 113.62 118.49 1mel n SER 100 Ca -0.10 -0.30 -0.41 0.00 1.01 0.00 0.00 58.87 59.06 1mel n SER 100 Cb 0.43 -0.23 -0.04 0.00 -1.01 0.00 0.00 64.21 63.37 1mel n SER 100 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1mel s THR 101 N -2.46 4.54 -0.87 0.44 2.01 -1.26 -4.71 115.64 113.32 1mel s THR 101 Ca 0.32 1.99 -0.15 0.00 0.31 0.00 0.00 61.69 64.16 1mel s THR 101 Cb 0.20 -4.27 0.20 0.00 0.01 0.00 0.00 72.50 68.64 1mel s THR 101 CO 0.43 0.25 0.87 -0.63 -0.69 0.00 0.00 174.62 174.85 1mel s ILE 102 N 0.38 5.45 0.51 1.82 -1.09 -1.26 -4.40 121.20 122.60 1mel s ILE 102 Ca 0.50 -2.34 -0.22 0.00 -2.23 0.00 0.00 60.65 56.35 1mel s ILE 102 Cb -0.23 -4.54 -0.07 0.00 -1.58 0.00 0.00 42.46 36.03 1mel s ILE 102 CO 0.30 -1.14 1.15 -1.22 -1.23 0.00 0.00 174.94 172.79 1mel n TYR 103 N 4.45 1.59 0.07 3.97 4.01 -1.26 -4.95 117.16 125.03 1mel n TYR 103 Ca 0.17 0.48 -0.22 0.00 -0.16 0.00 0.00 57.90 58.17 1mel n TYR 103 Cb 0.47 -2.27 -0.15 0.00 -0.31 0.00 0.00 39.34 37.08 1mel n TYR 103 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1mel h ALA 104 N 1.34 -0.03 -1.99 -0.72 0.00 -2.04 -3.46 119.26 112.36 1mel h ALA 104 Ca -0.48 -0.85 -0.50 0.00 0.00 0.00 0.00 54.91 53.07 1mel h ALA 104 Cb 1.33 0.23 -0.05 0.00 0.00 0.00 0.00 17.79 19.30 1mel h ALA 104 CO 0.56 0.59 -0.49 -1.54 0.00 0.00 0.00 179.25 178.37 1mel s SER 105 N -7.15 5.31 0.13 0.00 1.04 -1.26 -5.06 113.70 106.71 1mel s SER 105 Ca -0.14 -0.43 -0.31 0.00 0.48 0.00 0.00 55.95 55.55 1mel s SER 105 Cb 0.03 -1.11 -0.11 0.00 0.10 0.00 0.00 66.02 64.93 1mel s SER 105 CO 0.85 -0.22 1.84 0.00 0.98 0.00 0.00 173.24 176.68 1mel n TYR 106 N -1.27 2.64 -4.90 5.02 9.36 -1.26 -5.00 117.16 121.74 1mel n TYR 106 Ca -0.04 -0.14 -0.32 0.00 3.32 0.00 0.00 57.90 60.71 1mel n TYR 106 Cb 0.59 -2.73 -0.17 0.00 -0.63 0.00 0.00 39.34 36.40 1mel n TYR 106 CO 0.00 0.00 0.00 -0.47 0.22 0.00 0.00 176.86 176.61 1mel s TYR 107 N 2.64 2.58 -0.35 2.98 5.04 -1.26 -5.09 117.35 123.89 1mel s TYR 107 Ca 0.81 -1.19 -0.24 0.00 -2.44 0.00 0.00 57.07 54.01 1mel s TYR 107 Cb -0.48 -1.75 0.01 0.00 0.35 0.00 0.00 41.96 40.09 1mel s TYR 107 CO 0.37 -0.52 0.81 -1.21 -1.34 0.00 0.00 175.55 173.66 1mel s GLU 108 N 0.61 3.82 0.54 4.97 0.41 -1.26 -4.96 118.70 122.83 1mel s GLU 108 Ca -0.12 0.43 0.22 0.00 -0.41 0.00 0.00 54.97 55.09 1mel s GLU 108 Cb -0.17 -3.79 1.43 0.00 -1.78 0.00 0.00 34.13 29.83 1mel s GLU 108 CO 0.03 -0.83 2.13 0.00 -0.49 0.00 0.00 175.26 176.10 1mel n GLY 110 N -1.51 -0.57 0.08 0.00 0.00 -1.26 -3.13 105.19 98.80 1mel n GLY 110 Ca 0.00 -0.07 -0.11 0.00 0.00 0.00 0.00 46.02 45.84 1mel n GLY 110 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 1mel h HIS 111 N 0.00 -0.05 -0.21 1.61 2.76 -1.61 -2.83 115.15 114.83 1mel h HIS 111 Ca 0.00 -0.00 -0.11 0.00 -2.20 0.00 0.00 60.37 58.06 1mel h HIS 111 Cb 0.00 0.02 -0.01 0.00 1.55 0.00 0.00 27.41 28.96 1mel h HIS 111 CO 0.00 0.58 -0.33 0.78 -1.30 0.00 0.00 177.93 177.66 1mel h GLY 112 N -0.92 0.47 0.94 5.26 0.00 -1.72 -2.85 103.07 104.25 1mel h GLY 112 Ca -0.01 -0.42 -0.00 0.00 0.00 0.00 0.00 47.33 46.90 1mel h GLY 112 CO 0.01 0.38 0.10 -2.00 0.00 0.00 0.00 176.54 175.03 1mel h LEU 113 N 0.37 0.23 -0.49 3.11 5.85 -1.65 0.30 115.31 123.03 1mel h LEU 113 Ca 0.04 -0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.67 1mel h LEU 113 Cb 0.77 -0.06 0.00 0.00 0.37 0.00 0.00 40.66 41.74 1mel h LEU 113 CO 0.06 0.26 0.00 0.77 -0.34 0.00 0.00 178.44 179.19 1mel h SER 114 N 0.19 0.00 -1.65 1.25 4.64 -1.45 -3.35 113.55 113.19 1mel h SER 114 Ca 0.07 0.00 -0.63 0.00 -0.47 0.00 0.00 61.79 60.75 1mel h SER 114 Cb 0.08 0.00 -0.39 0.00 -0.31 0.00 0.00 62.40 61.78 1mel h SER 114 CO -0.01 0.00 -0.32 0.35 -0.87 0.00 0.00 176.83 175.98 1mel n THR 115 N -2.30 2.68 -0.69 2.95 -2.24 -1.04 -4.88 114.28 108.74 1mel n THR 115 Ca 0.03 -4.82 0.00 0.00 -2.27 0.00 0.00 64.05 56.99 1mel n THR 115 Cb 0.30 -1.27 0.00 0.00 -2.10 0.00 0.00 70.33 67.27 1mel n THR 115 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1mel n GLY 116 N -0.49 0.73 1.98 3.38 0.00 -1.24 -3.92 105.19 105.64 1mel n GLY 116 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.44 1mel n GLY 116 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mel n GLY 117 N -2.42 0.38 3.71 -0.02 0.00 0.10 -5.00 105.19 101.95 1mel n GLY 117 Ca 0.00 -0.90 -0.42 0.00 0.00 0.00 0.00 46.02 44.70 1mel n GLY 117 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1mel s TYR 118 N -2.00 3.16 0.00 1.61 6.14 -0.86 -2.32 117.35 123.07 1mel s TYR 118 Ca 0.00 0.84 0.00 0.00 0.64 0.00 0.00 57.07 58.55 1mel s TYR 118 Cb 0.00 -3.75 0.00 0.00 0.42 0.00 0.00 41.96 38.63 1mel s TYR 118 CO 0.00 -2.70 0.00 0.41 0.64 0.00 0.00 175.55 173.90 1mel n GLY 119 N 3.58 3.13 3.55 8.97 0.00 -1.26 -4.24 105.19 118.92 1mel n GLY 119 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 1mel n GLY 119 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1mel s TYR 120 N -2.76 2.60 0.03 1.61 1.51 -0.98 -4.29 117.35 115.07 1mel s TYR 120 Ca 0.00 -0.94 0.04 0.00 -1.01 0.00 0.00 57.07 55.16 1mel s TYR 120 Cb 0.00 -4.67 -0.24 0.00 -0.11 0.00 0.00 41.96 36.94 1mel s TYR 120 CO 0.00 -1.89 0.96 0.38 -1.11 0.00 0.00 175.55 173.88 1mel h ASP 121 N 9.57 0.17 -3.60 2.29 2.03 -1.62 -3.46 116.42 121.80 1mel h ASP 121 Ca 0.21 -0.23 -0.64 0.00 -0.73 0.00 0.00 57.03 55.65 1mel h ASP 121 Cb 1.00 -0.05 -0.19 0.00 -0.83 0.00 0.00 39.33 39.26 1mel h ASP 121 CO 1.40 1.19 -0.57 -0.44 -1.03 0.00 0.00 179.24 179.79 1mel s SER 122 N -6.68 5.55 0.19 4.15 0.01 -0.92 -4.98 113.70 111.02 1mel s SER 122 Ca -0.05 -0.06 0.09 0.00 1.31 0.00 0.00 55.95 57.25 1mel s SER 122 Cb 0.08 -1.99 -0.04 0.00 0.21 0.00 0.00 66.02 64.28 1mel s SER 122 CO 0.84 0.03 -0.11 0.26 0.41 0.00 0.00 173.24 174.67 1mel s TRP 123 N 1.26 2.59 0.52 2.43 0.52 -1.26 -0.85 118.94 124.16 1mel s TRP 123 Ca 0.06 -0.24 0.03 0.00 0.02 0.00 0.00 56.10 55.97 1mel s TRP 123 Cb -0.14 -1.25 0.03 0.00 -1.15 0.00 0.00 33.47 30.96 1mel s TRP 123 CO 0.05 0.53 0.28 0.41 0.02 0.00 0.00 176.95 178.23 1mel n GLY 124 N -0.04 3.00 3.77 0.98 0.00 -0.75 -4.71 105.19 107.43 1mel n GLY 124 Ca -0.10 -2.32 -0.38 0.00 0.00 0.00 0.00 46.02 43.22 1mel n GLY 124 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1mel s GLN 125 N -4.07 3.89 0.48 1.61 -1.52 -1.26 -4.63 119.66 114.16 1mel s GLN 125 Ca 0.21 1.89 -0.19 0.00 -1.95 0.00 0.00 55.36 55.32 1mel s GLN 125 Cb -0.02 -2.58 -0.09 0.00 -0.22 0.00 0.00 33.01 30.10 1mel s GLN 125 CO 0.13 -0.47 0.98 0.20 -0.25 0.00 0.00 175.29 175.89 1mel s GLY 126 N -1.13 2.29 -0.13 3.09 0.00 -1.26 -4.52 107.32 105.66 1mel s GLY 126 Ca 0.60 0.37 -0.00 0.00 0.00 0.00 0.00 44.72 45.68 1mel s GLY 126 CO 0.39 0.66 -0.08 -0.51 0.00 0.00 0.00 173.10 173.57 1mel s THR 127 N -2.30 1.09 0.23 0.90 -4.23 -0.22 -4.90 115.64 106.20 1mel s THR 127 Ca 0.62 -0.39 -0.30 0.00 -1.18 0.00 0.00 61.69 60.44 1mel s THR 127 Cb -0.11 -1.13 -0.09 0.00 1.34 0.00 0.00 72.50 72.51 1mel s THR 127 CO 0.21 0.32 1.05 -1.58 -0.54 0.00 0.00 174.62 174.09 1mel s GLN 128 N 1.67 4.68 -0.07 3.99 2.00 -1.26 -0.56 119.66 130.11 1mel s GLN 128 Ca 0.04 1.68 0.03 0.00 -2.00 0.00 0.00 55.36 55.11 1mel s GLN 128 Cb -0.13 -3.25 0.01 0.00 0.80 0.00 0.00 33.01 30.44 1mel s GLN 128 CO -0.08 0.25 -0.15 0.08 -0.50 0.00 0.00 175.29 174.89 1mel s VAL 129 N -0.83 1.32 -0.11 1.34 1.01 -0.75 -2.37 120.40 120.01 1mel s VAL 129 Ca 0.45 -0.59 -0.00 0.00 0.00 0.00 0.00 61.98 61.84 1mel s VAL 129 Cb -0.29 -1.18 0.02 0.00 0.00 0.00 0.00 36.38 34.93 1mel s VAL 129 CO 0.36 0.40 -0.08 -0.89 0.00 0.00 0.00 175.10 174.89 1mel s THR 130 N 0.58 1.03 -0.38 3.92 2.01 0.03 -1.77 115.64 121.07 1mel s THR 130 Ca -0.15 -0.31 -0.13 0.00 0.31 0.00 0.00 61.69 61.41 1mel s THR 130 Cb -0.16 -1.04 0.01 0.00 0.01 0.00 0.00 72.50 71.32 1mel s THR 130 CO 0.05 0.36 0.25 -0.69 -0.69 0.00 0.00 174.62 173.90 1mel s VAL 131 N 1.56 5.05 0.83 3.82 1.01 -1.26 -2.26 120.40 129.16 1mel s VAL 131 Ca 0.02 -0.58 -0.11 0.00 0.00 0.00 0.00 61.98 61.31 1mel s VAL 131 Cb -0.13 -3.75 0.09 0.00 0.00 0.00 0.00 36.38 32.60 1mel s VAL 131 CO -0.07 -0.19 1.09 -0.44 0.00 0.00 0.00 175.10 175.49 1mel s SER 132 N 1.66 4.00 0.00 3.32 0.01 0.12 -4.46 113.70 118.34 1mel s SER 132 Ca 0.05 1.68 0.00 0.00 1.31 0.00 0.00 55.95 58.99 1mel s SER 132 Cb -0.18 -2.37 0.00 0.00 0.21 0.00 0.00 66.02 63.68 1mel s SER 132 CO 0.09 -2.34 0.00 -1.20 0.41 0.00 0.00 173.24 170.20