#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1s n TYR 2 N 0.00 0.00 0.18 2.98 9.36 -1.26 -4.32 117.16 124.10 2k1s n TYR 2 Ca 0.00 0.00 0.06 0.00 3.32 0.00 0.00 57.90 61.28 2k1s n TYR 2 Cb 0.00 0.00 0.24 0.00 -0.63 0.00 0.00 39.34 38.95 2k1s n TYR 2 CO 0.00 0.00 0.00 0.52 0.22 0.00 0.00 176.86 177.60 2k1s h MET 3 N 0.00 0.00 -0.12 2.98 2.86 -2.00 -3.27 114.93 115.38 2k1s h MET 3 Ca 0.00 0.00 -0.17 0.00 -2.06 0.00 0.00 59.70 57.47 2k1s h MET 3 Cb 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 2k1s h MET 3 CO 0.00 0.34 -0.63 0.38 1.06 0.00 0.00 176.91 178.07 2k1s h ASP 4 N 0.00 0.51 0.93 1.22 2.03 -1.89 -2.83 116.42 116.39 2k1s h ASP 4 Ca -0.00 -0.30 -0.07 0.00 -0.73 0.00 0.00 57.03 55.93 2k1s h ASP 4 Cb 1.06 -0.15 -0.01 0.00 -0.83 0.00 0.00 39.33 39.40 2k1s h ASP 4 CO 0.04 1.01 -0.32 1.62 -1.03 0.00 0.00 179.24 180.57 2k1s h VAL 5 N 0.33 0.73 -0.30 4.15 3.04 -1.93 -2.09 116.25 120.18 2k1s h VAL 5 Ca -0.01 -1.39 -0.14 0.00 -1.01 0.00 0.00 66.70 64.15 2k1s h VAL 5 Cb 1.17 1.89 -0.00 0.00 -2.01 0.00 0.00 31.29 32.34 2k1s h VAL 5 CO 0.11 0.31 -0.36 1.56 -1.01 0.00 0.00 177.57 178.18 2k1s h GLN 6 N 0.00 0.77 -0.67 4.17 1.08 -1.59 0.27 115.11 119.14 2k1s h GLN 6 Ca -0.00 -0.43 -0.05 0.00 -1.45 0.00 0.00 58.65 56.71 2k1s h GLN 6 Cb 0.87 0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 28.29 2k1s h GLN 6 CO 0.04 1.06 0.21 1.49 -0.95 0.00 0.00 178.83 180.68 2k1s h GLU 7 N 0.54 1.04 -0.58 1.46 4.22 -1.31 -1.10 114.58 118.84 2k1s h GLU 7 Ca 0.04 -0.23 -0.02 0.00 0.08 0.00 0.00 59.36 59.24 2k1s h GLU 7 Cb 0.95 -0.15 -0.03 0.00 0.50 0.00 0.00 28.75 30.02 2k1s h GLU 7 CO 0.09 0.91 0.30 0.00 -2.18 0.00 0.00 179.01 178.12 2k1s h ALA 8 N 1.09 0.75 -0.30 2.92 0.00 -1.22 0.44 119.26 122.94 2k1s h ALA 8 Ca 0.22 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 55.02 2k1s h ALA 8 Cb 0.30 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2k1s h ALA 8 CO -0.01 0.30 0.18 0.87 0.00 0.00 0.00 179.25 180.59 2k1s h LYS 9 N 0.79 0.36 -0.01 0.00 1.57 -0.61 -2.39 116.57 116.28 2k1s h LYS 9 Ca 0.20 -0.02 -0.13 0.00 -1.87 0.00 0.00 60.65 58.83 2k1s h LYS 9 Cb 0.09 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.30 2k1s h LYS 9 CO -0.03 0.24 -0.60 -0.07 -0.57 0.00 0.00 179.45 178.42 2k1s h LEU 10 N 0.37 0.06 -1.17 2.94 3.38 -0.95 -2.72 115.31 117.21 2k1s h LEU 10 Ca 0.12 -0.03 0.04 0.00 0.09 0.00 0.00 57.88 58.10 2k1s h LEU 10 Cb -0.01 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 40.67 2k1s h LEU 10 CO -0.05 0.64 0.57 -0.09 0.09 0.00 0.00 178.44 179.60 2k1s h ARG 11 N 0.04 1.03 -0.03 1.13 9.65 0.29 0.54 114.38 127.03 2k1s h ARG 11 Ca -0.01 -0.06 -0.04 0.00 -1.10 0.00 0.00 59.98 58.77 2k1s h ARG 11 Cb 1.06 -0.23 0.00 0.00 -1.39 0.00 0.00 29.97 29.41 2k1s h ARG 11 CO 0.08 0.68 -0.16 0.22 2.80 0.00 0.00 179.97 183.60 2k1s h ASP 12 N 1.06 0.19 0.06 -3.80 3.58 -1.23 -2.73 116.42 113.55 2k1s h ASP 12 Ca 0.35 -0.67 -0.15 0.00 0.42 0.00 0.00 57.03 56.98 2k1s h ASP 12 Cb 0.07 -0.06 -0.01 0.00 1.72 0.00 0.00 39.33 41.06 2k1s h ASP 12 CO -0.11 0.83 -0.52 0.11 -2.88 0.00 0.00 179.24 176.67 2k1s h LYS 13 N -0.44 0.51 -1.02 0.28 1.57 -1.22 -2.92 116.57 113.32 2k1s h LYS 13 Ca -0.01 -0.31 -0.53 0.00 -1.87 0.00 0.00 60.65 57.93 2k1s h LYS 13 Cb 0.83 0.03 -0.29 0.00 0.08 0.00 0.00 32.23 32.88 2k1s h LYS 13 CO 0.03 0.90 0.68 -1.33 -0.57 0.00 0.00 179.45 179.16 2k1s n MET 14 N -3.97 2.29 -0.16 3.15 2.81 0.19 -4.58 117.12 116.85 2k1s n MET 14 Ca -0.03 -2.90 -0.06 0.00 -1.81 0.00 0.00 57.70 52.90 2k1s n MET 14 Cb 0.58 -2.14 -0.00 0.00 -0.71 0.00 0.00 33.22 30.96 2k1s n MET 14 CO 0.00 0.00 0.00 -0.09 1.51 0.00 0.00 175.97 177.39 2k1s h ARG 15 N 1.22 -0.19 -0.38 0.03 9.65 -1.28 -3.38 114.38 120.05 2k1s h ARG 15 Ca 0.59 0.01 -0.28 0.00 -1.10 0.00 0.00 59.98 59.20 2k1s h ARG 15 Cb 2.22 0.04 -0.19 0.00 -1.39 0.00 0.00 29.97 30.65 2k1s h ARG 15 CO 1.17 -0.13 -0.60 0.41 2.80 0.00 0.00 179.97 183.62 2k1s n GLY 16 N -1.42 0.76 0.04 2.80 0.00 -1.26 -4.95 105.19 101.15 2k1s n GLY 16 Ca 0.03 -0.22 -0.03 0.00 0.00 0.00 0.00 46.02 45.80 2k1s n GLY 16 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2k1s n THR 17 N 1.19 0.49 0.00 2.61 -2.24 -1.26 -5.01 114.28 110.06 2k1s n THR 17 Ca 0.11 -0.31 0.00 0.00 -2.27 0.00 0.00 64.05 61.58 2k1s n THR 17 Cb 0.64 -0.78 0.00 0.00 -2.10 0.00 0.00 70.33 68.09 2k1s n THR 17 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2k1s n GLY 18 N 2.54 1.38 3.55 3.38 0.00 -1.26 -4.98 105.19 109.80 2k1s n GLY 18 Ca -0.12 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.47 2k1s n GLY 18 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 19 N -1.90 4.42 -0.42 1.61 1.01 -1.26 -4.54 120.40 119.32 2k1s s VAL 19 Ca 0.00 0.59 -0.27 0.00 0.00 0.00 0.00 61.98 62.30 2k1s s VAL 19 Cb 0.00 -4.49 0.02 0.00 0.00 0.00 0.00 36.38 31.91 2k1s s VAL 19 CO 0.00 -0.96 1.00 -0.44 0.00 0.00 0.00 175.10 174.70 2k1s s SER 20 N 2.51 6.65 -0.46 3.32 0.01 -0.98 -4.88 113.70 119.88 2k1s s SER 20 Ca 0.35 0.50 -0.17 0.00 1.31 0.00 0.00 55.95 57.94 2k1s s SER 20 Cb -0.11 -2.50 0.05 0.00 0.21 0.00 0.00 66.02 63.67 2k1s s SER 20 CO 0.24 -1.02 0.45 -0.69 0.41 0.00 0.00 173.24 172.63 2k1s s VAL 21 N 3.84 5.11 -0.19 3.43 1.01 -1.26 0.35 120.40 132.69 2k1s s VAL 21 Ca 0.42 -0.65 -0.05 0.00 0.00 0.00 0.00 61.98 61.70 2k1s s VAL 21 Cb -0.10 -4.11 -0.02 0.00 0.00 0.00 0.00 36.38 32.14 2k1s s VAL 21 CO 0.24 -0.55 -0.01 -0.89 0.00 0.00 0.00 175.10 173.89 2k1s s THR 22 N 2.03 3.93 -0.47 3.92 2.01 0.67 -4.96 115.64 122.76 2k1s s THR 22 Ca 0.09 -0.33 -0.21 0.00 0.31 0.00 0.00 61.69 61.56 2k1s s THR 22 Cb -0.20 -2.76 0.03 0.00 0.01 0.00 0.00 72.50 69.58 2k1s s THR 22 CO 0.10 0.45 0.68 -0.60 -0.69 0.00 0.00 174.62 174.56 2k1s s ARG 23 N 0.83 3.25 -0.11 4.92 6.06 -1.26 -0.58 118.95 132.05 2k1s s ARG 23 Ca 0.00 -0.49 -0.02 0.00 -2.50 0.00 0.00 55.73 52.73 2k1s s ARG 23 Cb -0.14 -4.00 0.04 0.00 0.06 0.00 0.00 34.95 30.90 2k1s s ARG 23 CO 0.02 -1.13 0.01 -1.12 -2.50 0.00 0.00 175.30 170.58 2k1s s SER 24 N 2.29 1.95 -1.36 -2.12 0.01 -0.70 -4.82 113.70 108.95 2k1s s SER 24 Ca 0.22 -0.29 -0.08 0.00 1.31 0.00 0.00 55.95 57.12 2k1s s SER 24 Cb -0.15 -0.49 0.02 0.00 0.21 0.00 0.00 66.02 65.61 2k1s s SER 24 CO 0.17 -0.22 1.09 0.61 0.41 0.00 0.00 173.24 175.30 2k1s n GLY 25 N 5.12 -0.49 4.45 3.44 0.00 -1.26 -1.87 105.19 114.57 2k1s n GLY 25 Ca -0.08 0.21 0.00 0.00 0.00 0.00 0.00 46.02 46.15 2k1s n GLY 25 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2k1s n ASP 26 N -3.01 0.00 -4.77 1.61 8.00 -1.26 -4.94 116.55 112.18 2k1s n ASP 26 Ca -0.06 0.00 -0.41 0.00 0.71 0.00 0.00 54.79 55.03 2k1s n ASP 26 Cb 0.58 0.00 -0.00 0.00 -0.02 0.00 0.00 41.12 41.68 2k1s n ASP 26 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 2k1s s ASN 27 N 0.00 6.33 -0.46 -2.24 0.01 -0.78 -4.85 114.94 112.94 2k1s s ASN 27 Ca 0.00 2.96 -0.17 0.00 -0.71 0.00 0.00 52.86 54.94 2k1s s ASN 27 Cb 0.00 -2.66 0.05 0.00 0.41 0.00 0.00 41.25 39.05 2k1s s ASN 27 CO 0.00 -0.87 0.45 -0.63 -1.51 0.00 0.00 177.10 174.54 2k1s s ILE 28 N -1.15 5.12 -0.42 0.60 -1.09 0.00 -1.73 121.20 122.53 2k1s s ILE 28 Ca 0.54 -0.72 -0.15 0.00 -2.23 0.00 0.00 60.65 58.08 2k1s s ILE 28 Cb -0.45 -4.13 0.03 0.00 -1.58 0.00 0.00 42.46 36.34 2k1s s ILE 28 CO 0.60 -0.57 0.33 -0.63 -1.23 0.00 0.00 174.94 173.44 2k1s s ILE 29 N 1.99 5.24 -0.64 2.92 1.09 0.25 0.12 121.20 132.17 2k1s s ILE 29 Ca 0.09 -0.72 -0.21 0.00 -1.10 0.00 0.00 60.65 58.70 2k1s s ILE 29 Cb -0.21 -3.98 0.08 0.00 -1.06 0.00 0.00 42.46 37.29 2k1s s ILE 29 CO 0.10 -0.38 0.88 -0.76 -0.10 0.00 0.00 174.94 174.68 2k1s s LEU 30 N 1.71 4.71 -0.98 2.97 1.02 0.75 -0.24 118.68 128.62 2k1s s LEU 30 Ca 0.05 -1.12 -0.23 0.00 0.02 0.00 0.00 54.13 52.85 2k1s s LEU 30 Cb -0.20 -2.39 0.06 0.00 0.02 0.00 0.00 46.19 43.68 2k1s s LEU 30 CO 0.10 -1.33 1.38 0.20 0.02 0.00 0.00 176.35 176.71 2k1s s ASN 31 N 3.65 6.49 -0.46 2.29 -0.87 0.15 -1.14 114.94 125.05 2k1s s ASN 31 Ca 0.19 -1.45 -0.15 0.00 -1.57 0.00 0.00 52.86 49.87 2k1s s ASN 31 Cb -0.19 -2.54 0.06 0.00 -0.02 0.00 0.00 41.25 38.56 2k1s s ASN 31 CO 0.09 -1.47 0.37 -0.04 -2.57 0.00 0.00 177.10 173.48 2k1s s MET 32 N 4.68 2.96 0.58 -0.60 -1.94 -0.31 -2.31 119.30 122.36 2k1s s MET 32 Ca 0.43 -1.29 -0.19 0.00 -1.71 0.00 0.00 55.69 52.93 2k1s s MET 32 Cb -0.02 -4.08 -0.04 0.00 2.01 0.00 0.00 34.83 32.70 2k1s s MET 32 CO -0.08 -0.97 1.17 -2.14 -0.01 0.00 0.00 175.02 173.00 2k1s s PRO 33 N 1.64 3.09 0.42 2.03 0.02 -1.26 -0.09 135.00 140.85 2k1s s PRO 33 Ca 0.04 1.73 0.12 0.00 0.02 0.00 0.00 61.00 62.91 2k1s s PRO 33 Cb -0.23 -1.96 0.89 0.00 0.02 0.00 0.00 34.50 33.22 2k1s s PRO 33 CO 0.07 -1.09 1.95 -2.95 -0.33 0.00 0.00 177.00 174.66 2k1s h ASN 34 N 0.94 0.11 -0.62 2.53 -1.07 -1.89 -2.21 115.58 113.38 2k1s h ASN 34 Ca -0.50 -0.02 0.04 0.00 0.07 0.00 0.00 56.30 55.89 2k1s h ASN 34 Cb 1.28 -0.03 -0.05 0.00 -2.07 0.00 0.00 38.32 37.46 2k1s h ASN 34 CO 0.56 0.28 0.36 0.78 0.07 0.00 0.00 177.43 179.47 2k1s h ASN 35 N 0.12 0.56 0.38 6.14 2.35 -1.85 0.51 115.58 123.79 2k1s h ASN 35 Ca 0.02 0.02 -0.29 0.00 -0.55 0.00 0.00 56.30 55.50 2k1s h ASN 35 Cb 0.35 -0.10 -0.05 0.00 0.05 0.00 0.00 38.32 38.57 2k1s h ASN 35 CO 0.02 0.38 -1.85 1.33 -1.65 0.00 0.00 177.43 175.66 2k1s n VAL 36 N -4.77 1.45 -0.03 2.81 0.24 -1.14 -4.50 118.33 112.39 2k1s n VAL 36 Ca 0.06 -0.79 -0.22 0.00 -2.04 0.00 0.00 64.34 61.36 2k1s n VAL 36 Cb 0.12 -0.82 -0.13 0.00 -1.47 0.00 0.00 33.84 31.54 2k1s n VAL 36 CO 0.00 0.00 0.00 0.41 -2.14 0.00 0.00 176.83 175.10 2k1s n THR 37 N -2.92 1.71 -4.12 3.34 -1.04 -0.84 -3.36 114.28 107.04 2k1s n THR 37 Ca -0.20 -0.51 -0.05 0.00 -2.04 0.00 0.00 64.05 61.25 2k1s n THR 37 Cb 1.04 -1.79 -0.01 0.00 -1.82 0.00 0.00 70.33 67.75 2k1s n THR 37 CO 0.00 0.00 0.00 0.49 -0.64 0.00 0.00 175.07 174.92 2k1s n PHE 38 N -3.69 0.19 -2.67 -1.42 3.01 0.16 -1.30 117.46 111.75 2k1s n PHE 38 Ca -0.33 -0.41 -0.41 0.00 1.01 0.00 0.00 57.45 57.31 2k1s n PHE 38 Cb 0.96 -0.05 -0.05 0.00 -0.01 0.00 0.00 39.48 40.33 2k1s n PHE 38 CO 0.00 0.00 0.00 0.34 1.01 0.00 0.00 176.76 178.11 2k1s s ASP 39 N -1.46 7.48 0.28 4.37 2.15 -0.75 -4.55 116.67 124.19 2k1s s ASP 39 Ca 0.00 1.95 0.01 0.00 0.43 0.00 0.00 52.55 54.94 2k1s s ASP 39 Cb 0.00 -2.60 0.59 0.00 -0.30 0.00 0.00 42.92 40.61 2k1s s ASP 39 CO 0.00 -0.03 1.77 -1.28 -0.17 0.00 0.00 175.17 175.46 2k1s h SER 40 N 4.83 0.63 -0.30 -0.34 0.87 -1.86 -1.61 113.55 115.77 2k1s h SER 40 Ca -0.44 0.09 0.00 0.00 -1.23 0.00 0.00 61.79 60.21 2k1s h SER 40 Cb 1.21 -0.02 0.00 0.00 -0.44 0.00 0.00 62.40 63.15 2k1s h SER 40 CO 0.70 0.26 0.00 -1.20 -0.53 0.00 0.00 176.83 176.06 2k1s n SER 41 N -4.82 2.90 -0.93 6.23 7.64 -1.26 -4.88 113.62 118.50 2k1s n SER 41 Ca 0.19 -1.86 0.00 0.00 1.01 0.00 0.00 58.87 58.21 2k1s n SER 41 Cb 0.46 -0.19 0.00 0.00 -1.01 0.00 0.00 64.21 63.47 2k1s n SER 41 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2k1s n SER 42 N 0.91 1.79 -0.18 6.43 7.64 -0.60 -5.06 113.62 124.55 2k1s n SER 42 Ca 0.13 -0.49 0.05 0.00 1.01 0.00 0.00 58.87 59.58 2k1s n SER 42 Cb 0.46 0.00 0.07 0.00 -1.01 0.00 0.00 64.21 63.73 2k1s n SER 42 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2k1s n ALA 43 N -3.00 2.07 -2.50 -0.43 0.00 -1.26 -4.65 120.51 110.74 2k1s n ALA 43 Ca 0.00 -1.82 -0.34 0.00 0.00 0.00 0.00 53.44 51.29 2k1s n ALA 43 Cb 0.00 -0.34 -0.05 0.00 0.00 0.00 0.00 19.45 19.05 2k1s n ALA 43 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 2k1s s THR 44 N -1.62 5.01 -0.16 0.00 -1.32 -1.26 -4.43 115.64 111.86 2k1s s THR 44 Ca 0.17 0.50 -0.29 0.00 -1.21 0.00 0.00 61.69 60.86 2k1s s THR 44 Cb 0.15 -3.66 -0.01 0.00 -1.51 0.00 0.00 72.50 67.47 2k1s s THR 44 CO 0.02 0.19 1.11 -0.76 -2.21 0.00 0.00 174.62 172.97 2k1s s LEU 45 N -2.17 4.18 0.19 9.08 1.43 -1.26 -1.81 118.68 128.33 2k1s s LEU 45 Ca 0.38 1.57 -0.25 0.00 -1.03 0.00 0.00 54.13 54.79 2k1s s LEU 45 Cb -0.13 -3.55 -0.08 0.00 0.03 0.00 0.00 46.19 42.46 2k1s s LEU 45 CO 0.20 -0.63 0.80 -0.75 0.23 0.00 0.00 176.35 176.20 2k1s s LYS 46 N 2.83 4.56 0.34 1.70 2.20 -0.42 -4.82 119.74 126.13 2k1s s LYS 46 Ca 0.50 1.17 0.14 0.00 -0.36 0.00 0.00 55.97 57.41 2k1s s LYS 46 Cb -0.19 -3.17 1.12 0.00 -1.51 0.00 0.00 37.83 34.07 2k1s s LYS 46 CO 0.14 0.52 1.53 -2.30 -0.36 0.00 0.00 175.35 174.87 2k1s n PRO 47 N 1.38 -0.06 0.06 4.03 -0.02 -1.26 0.02 135.00 139.14 2k1s n PRO 47 Ca -0.04 1.38 -0.11 0.00 -2.02 0.00 0.00 63.50 62.70 2k1s n PRO 47 Cb 0.49 -2.37 -0.05 0.00 -0.02 0.00 0.00 33.50 31.54 2k1s n PRO 47 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2k1s h ALA 48 N 1.94 -0.12 -0.08 3.55 0.00 -1.88 0.11 119.26 122.78 2k1s h ALA 48 Ca 0.74 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 55.49 2k1s h ALA 48 Cb 1.85 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 19.80 2k1s h ALA 48 CO -0.80 -0.60 -0.67 0.78 0.00 0.00 0.00 179.25 177.96 2k1s h GLY 49 N -0.18 0.37 0.93 0.00 0.00 -0.67 -2.34 103.07 101.18 2k1s h GLY 49 Ca 0.03 -0.49 -0.01 0.00 0.00 0.00 0.00 47.33 46.86 2k1s h GLY 49 CO -0.09 0.44 0.12 0.00 0.00 0.00 0.00 176.54 177.01 2k1s h ALA 50 N 1.05 0.31 -0.54 3.60 0.00 -0.15 0.15 119.26 123.67 2k1s h ALA 50 Ca -0.02 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.75 2k1s h ALA 50 Cb 1.22 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.89 2k1s h ALA 50 CO 0.11 -0.13 0.12 -0.97 0.00 0.00 0.00 179.25 178.38 2k1s h ASN 51 N 0.26 0.78 -0.06 0.00 -1.24 -0.80 -0.21 115.58 114.31 2k1s h ASN 51 Ca 0.08 -0.15 0.01 0.00 0.71 0.00 0.00 56.30 56.96 2k1s h ASN 51 Cb 0.12 -0.21 -0.01 0.00 0.73 0.00 0.00 38.32 38.95 2k1s h ASN 51 CO -0.01 0.78 -0.00 0.74 -1.29 0.00 0.00 177.43 177.65 2k1s h THR 52 N 0.81 0.96 -0.33 -3.57 2.02 -0.95 -2.23 112.91 109.61 2k1s h THR 52 Ca 0.18 -0.01 -0.04 0.00 0.77 0.00 0.00 66.41 67.30 2k1s h THR 52 Cb 0.31 0.94 -0.02 0.00 -1.74 0.00 0.00 68.15 67.64 2k1s h THR 52 CO 0.00 0.00 0.02 -0.07 0.37 0.00 0.00 175.52 175.84 2k1s h LEU 53 N 0.02 0.46 -0.74 2.58 3.38 -0.28 -2.14 115.31 118.59 2k1s h LEU 53 Ca 0.03 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.92 2k1s h LEU 53 Cb 0.03 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 40.63 2k1s h LEU 53 CO -0.05 0.52 0.48 0.74 0.09 0.00 0.00 178.44 180.22 2k1s h THR 54 N 0.48 1.20 -0.37 0.22 2.02 -0.70 0.34 112.91 116.10 2k1s h THR 54 Ca 0.11 -0.39 -0.02 0.00 0.77 0.00 0.00 66.41 66.88 2k1s h THR 54 Cb 0.29 0.13 -0.02 0.00 -1.74 0.00 0.00 68.15 66.81 2k1s h THR 54 CO 0.01 0.20 0.16 1.23 0.37 0.00 0.00 175.52 177.48 2k1s h GLY 55 N 1.01 0.57 0.98 2.16 0.00 -0.81 -1.73 103.07 105.25 2k1s h GLY 55 Ca 0.27 -0.30 -0.01 0.00 0.00 0.00 0.00 47.33 47.29 2k1s h GLY 55 CO -0.06 0.28 0.26 -2.08 0.00 0.00 0.00 176.54 174.95 2k1s h VAL 56 N 0.45 1.18 -0.84 4.60 2.07 -0.96 -2.58 116.25 120.17 2k1s h VAL 56 Ca 0.12 -0.48 0.03 0.00 0.82 0.00 0.00 66.70 67.20 2k1s h VAL 56 Cb 0.15 0.58 -0.05 0.00 -1.52 0.00 0.00 31.29 30.45 2k1s h VAL 56 CO -0.01 0.20 0.54 0.00 0.02 0.00 0.00 177.57 178.31 2k1s h ALA 57 N 1.10 1.11 -0.37 1.67 0.00 -0.12 0.16 119.26 122.81 2k1s h ALA 57 Ca 0.18 -0.03 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 2k1s h ALA 57 Cb 0.08 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 2k1s h ALA 57 CO -0.03 0.36 -0.11 1.98 0.00 0.00 0.00 179.25 181.45 2k1s h MET 58 N 1.04 0.65 -0.32 0.00 4.05 -1.12 0.39 114.93 119.61 2k1s h MET 58 Ca 0.34 -0.20 -0.11 0.00 -0.28 0.00 0.00 59.70 59.44 2k1s h MET 58 Cb 0.02 -0.06 -0.01 0.00 -0.80 0.00 0.00 31.60 30.75 2k1s h MET 58 CO -0.12 0.75 -0.26 0.28 0.23 0.00 0.00 176.91 177.79 2k1s h VAL 59 N 0.59 1.27 0.00 -5.77 2.07 -0.91 -1.65 116.25 111.87 2k1s h VAL 59 Ca 0.10 -1.35 -0.08 0.00 0.82 0.00 0.00 66.70 66.19 2k1s h VAL 59 Cb 0.54 1.31 -0.01 0.00 -1.52 0.00 0.00 31.29 31.61 2k1s h VAL 59 CO 0.03 0.44 -0.36 -0.07 0.02 0.00 0.00 177.57 177.63 2k1s h LEU 60 N 0.57 0.00 -0.49 2.57 3.38 0.10 0.14 115.31 121.57 2k1s h LEU 60 Ca 0.08 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.93 2k1s h LEU 60 Cb 0.74 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.48 2k1s h LEU 60 CO 0.06 0.36 -0.53 0.11 0.09 0.00 0.00 178.44 178.53 2k1s h LYS 61 N 0.00 0.00 0.15 1.13 1.57 -0.61 -1.94 116.57 116.87 2k1s h LYS 61 Ca -0.00 0.00 -0.28 0.00 -1.87 0.00 0.00 60.65 58.49 2k1s h LYS 61 Cb 0.70 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.02 2k1s h LYS 61 CO 0.05 0.53 -1.29 1.49 -0.57 0.00 0.00 179.45 179.66 2k1s h GLU 62 N 0.00 0.31 -2.64 3.15 4.81 -0.38 -3.40 114.58 116.43 2k1s h GLU 62 Ca -0.01 -0.52 -0.60 0.00 -0.13 0.00 0.00 59.36 58.10 2k1s h GLU 62 Cb 1.20 0.20 -0.39 0.00 0.63 0.00 0.00 28.75 30.38 2k1s h GLU 62 CO 0.07 1.25 -0.84 0.71 -0.73 0.00 0.00 179.01 179.46 2k1s s TYR 63 N -2.65 1.62 -0.05 0.92 2.02 0.39 -4.99 117.35 114.60 2k1s s TYR 63 Ca -0.05 -2.40 0.00 0.00 -0.37 0.00 0.00 57.07 54.26 2k1s s TYR 63 Cb 0.07 -1.40 0.05 0.00 -0.40 0.00 0.00 41.96 40.28 2k1s s TYR 63 CO 0.89 -0.77 1.06 -2.30 -1.57 0.00 0.00 175.55 172.86 2k1s n PRO 64 N 3.03 1.10 -0.61 -1.71 -0.02 -0.73 -3.92 135.00 132.13 2k1s n PRO 64 Ca 0.21 -0.23 0.08 0.00 -2.02 0.00 0.00 63.50 61.54 2k1s n PRO 64 Cb 0.41 -1.10 0.33 0.00 -0.02 0.00 0.00 33.50 33.12 2k1s n PRO 64 CO 0.00 0.00 0.00 1.63 1.98 0.00 0.00 175.50 179.11 2k1s n LYS 65 N 0.37 3.79 -4.29 -0.52 4.76 -1.26 -4.89 118.16 116.11 2k1s n LYS 65 Ca 0.05 -2.89 -0.34 0.00 -2.87 0.00 0.00 58.31 52.26 2k1s n LYS 65 Cb 0.58 -1.94 -0.14 0.00 -1.84 0.00 0.00 35.03 31.69 2k1s n LYS 65 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 2k1s s THR 66 N -2.34 3.03 -0.12 -0.18 -4.23 -1.25 -0.24 115.64 110.30 2k1s s THR 66 Ca 0.47 -0.63 -0.29 0.00 -1.18 0.00 0.00 61.69 60.05 2k1s s THR 66 Cb 0.34 -2.32 -0.04 0.00 1.34 0.00 0.00 72.50 71.82 2k1s s THR 66 CO 0.16 0.48 1.64 0.00 -0.54 0.00 0.00 174.62 176.36 2k1s s ALA 67 N 1.00 3.48 -1.06 3.99 0.00 0.21 -4.81 121.76 124.56 2k1s s ALA 67 Ca -0.01 0.75 -0.19 0.00 0.00 0.00 0.00 51.96 52.51 2k1s s ALA 67 Cb -0.15 -3.78 0.11 0.00 0.00 0.00 0.00 23.12 19.30 2k1s s ALA 67 CO -0.01 -1.61 1.36 0.08 0.00 0.00 0.00 175.76 175.58 2k1s s VAL 68 N 4.53 4.49 -0.69 0.00 1.01 0.75 -2.20 120.40 128.29 2k1s s VAL 68 Ca 0.72 -1.61 -0.20 0.00 0.00 0.00 0.00 61.98 60.89 2k1s s VAL 68 Cb -0.30 -4.94 0.11 0.00 0.00 0.00 0.00 36.38 31.25 2k1s s VAL 68 CO 0.29 -1.72 0.86 0.21 0.00 0.00 0.00 175.10 174.74 2k1s s ASN 69 N 3.92 6.30 -0.53 3.32 2.47 -0.46 -0.23 114.94 129.73 2k1s s ASN 69 Ca 0.41 -1.50 -0.17 0.00 0.42 0.00 0.00 52.86 52.02 2k1s s ASN 69 Cb -0.02 -2.35 0.10 0.00 -1.45 0.00 0.00 41.25 37.54 2k1s s ASN 69 CO -0.05 -1.17 0.54 -0.69 -3.72 0.00 0.00 177.10 172.01 2k1s s VAL 70 N 2.92 5.08 -0.39 -5.21 1.01 0.14 0.10 120.40 124.05 2k1s s VAL 70 Ca 0.19 -1.15 -0.16 0.00 0.00 0.00 0.00 61.98 60.86 2k1s s VAL 70 Cb -0.18 -4.32 0.01 0.00 0.00 0.00 0.00 36.38 31.89 2k1s s VAL 70 CO 0.04 -0.86 0.37 -0.63 0.00 0.00 0.00 175.10 174.02 2k1s s ILE 71 N 2.01 5.16 -0.49 2.22 -1.09 -0.98 -1.37 121.20 126.66 2k1s s ILE 71 Ca 0.07 -0.31 -0.24 0.00 -2.23 0.00 0.00 60.65 57.94 2k1s s ILE 71 Cb -0.26 -3.94 0.03 0.00 -1.58 0.00 0.00 42.46 36.72 2k1s s ILE 71 CO 0.06 -0.29 0.87 -0.83 -1.23 0.00 0.00 174.94 173.52 2k1s s GLY 72 N 1.76 1.50 0.46 6.18 0.00 0.35 -2.03 107.32 115.54 2k1s s GLY 72 Ca 0.10 -1.04 0.03 0.00 0.00 0.00 0.00 44.72 43.81 2k1s s GLY 72 CO 0.12 1.94 0.65 -0.19 0.00 0.00 0.00 173.10 175.61 2k1s s TYR 73 N 3.62 2.99 -0.16 1.90 2.02 -0.18 -0.62 117.35 126.92 2k1s s TYR 73 Ca 0.32 -0.07 -0.34 0.00 -0.37 0.00 0.00 57.07 56.61 2k1s s TYR 73 Cb -0.12 -2.42 0.13 0.00 -0.40 0.00 0.00 41.96 39.15 2k1s s TYR 73 CO 0.22 -0.49 1.15 -0.08 -1.57 0.00 0.00 175.55 174.78 2k1s s THR 74 N -2.51 0.00 0.59 -0.71 -1.32 -0.65 -3.62 115.64 107.42 2k1s s THR 74 Ca 0.52 0.00 -0.09 0.00 -1.21 0.00 0.00 61.69 60.92 2k1s s THR 74 Cb -0.10 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 69.87 2k1s s THR 74 CO 0.36 0.00 0.95 1.51 -2.21 0.00 0.00 174.62 175.23 2k1s s ASP 75 N -2.12 6.02 -1.17 8.08 -4.77 -1.26 -3.04 116.67 118.40 2k1s s ASP 75 Ca 0.08 1.13 -0.16 0.00 -3.30 0.00 0.00 52.55 50.31 2k1s s ASP 75 Cb -0.01 -2.21 -0.06 0.00 -1.09 0.00 0.00 42.92 39.56 2k1s s ASP 75 CO -0.05 -0.89 2.19 -1.20 0.70 0.00 0.00 175.17 175.91 2k1s n SER 76 N -2.63 4.01 -4.43 2.11 7.64 -1.26 -4.85 113.62 114.21 2k1s n SER 76 Ca 0.04 -2.70 -0.44 0.00 1.01 0.00 0.00 58.87 56.79 2k1s n SER 76 Cb 0.55 -1.39 -0.04 0.00 -1.01 0.00 0.00 64.21 62.32 2k1s n SER 76 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 2k1s s THR 77 N 3.77 4.59 0.00 0.44 2.01 -1.26 -4.86 115.64 120.32 2k1s s THR 77 Ca 0.52 -0.55 0.00 0.00 0.31 0.00 0.00 61.69 61.97 2k1s s THR 77 Cb 0.14 -4.55 0.00 0.00 0.01 0.00 0.00 72.50 68.11 2k1s s THR 77 CO -0.01 -1.22 0.00 0.61 -0.69 0.00 0.00 174.62 173.32 2k1s n GLY 78 N 5.27 0.96 3.75 4.40 0.00 -1.26 -4.70 105.19 113.61 2k1s n GLY 78 Ca -0.06 -1.34 -0.23 0.00 0.00 0.00 0.00 46.02 44.39 2k1s n GLY 78 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2k1s s GLY 79 N 0.00 1.91 0.20 -0.02 0.00 -1.26 -5.01 107.32 103.13 2k1s s GLY 79 Ca 0.00 -1.79 -0.07 0.00 0.00 0.00 0.00 44.72 42.86 2k1s s GLY 79 CO 0.00 -1.73 1.62 0.45 0.00 0.00 0.00 173.10 173.44 2k1s h HIS 80 N 1.52 1.02 -0.37 1.90 -0.00 -1.97 0.38 115.15 117.64 2k1s h HIS 80 Ca -0.44 -0.21 -0.07 0.00 -0.00 0.00 0.00 60.37 59.64 2k1s h HIS 80 Cb 1.25 -0.25 -0.02 0.00 -0.00 0.00 0.00 27.41 28.39 2k1s h HIS 80 CO 0.61 0.99 -0.07 0.38 -0.00 0.00 0.00 177.93 179.84 2k1s h ASP 81 N 0.81 0.59 0.09 2.45 2.03 -1.97 0.36 116.42 120.78 2k1s h ASP 81 Ca 0.12 -0.15 -0.13 0.00 -0.73 0.00 0.00 57.03 56.15 2k1s h ASP 81 Cb 0.68 -0.16 -0.01 0.00 -0.83 0.00 0.00 39.33 39.01 2k1s h ASP 81 CO 0.05 0.71 -0.43 -0.07 -1.03 0.00 0.00 179.24 178.47 2k1s h LEU 82 N 0.57 0.46 -0.42 0.15 3.38 -1.79 -1.69 115.31 115.96 2k1s h LEU 82 Ca 0.11 -0.21 -0.05 0.00 0.09 0.00 0.00 57.88 57.82 2k1s h LEU 82 Cb 0.47 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 2k1s h LEU 82 CO 0.03 0.83 0.06 0.78 0.09 0.00 0.00 178.44 180.23 2k1s h ASN 83 N 0.35 0.68 -0.25 -0.43 -0.26 -0.37 -1.04 115.58 114.26 2k1s h ASN 83 Ca 0.03 -0.27 0.05 0.00 -0.56 0.00 0.00 56.30 55.55 2k1s h ASN 83 Cb 0.91 -0.18 -0.05 0.00 -1.06 0.00 0.00 38.32 37.94 2k1s h ASN 83 CO 0.08 0.77 -0.06 -0.03 -1.06 0.00 0.00 177.43 177.13 2k1s h MET 84 N 0.56 0.00 -0.33 0.81 4.05 -0.67 -0.58 114.93 118.77 2k1s h MET 84 Ca 0.13 -0.00 -0.06 0.00 -0.28 0.00 0.00 59.70 59.48 2k1s h MET 84 Cb 0.39 -0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.18 2k1s h MET 84 CO 0.01 0.00 -0.04 0.00 0.23 0.00 0.00 176.91 177.11 2k1s h ARG 85 N 0.00 0.61 -0.27 0.39 3.08 -1.22 0.91 114.38 117.89 2k1s h ARG 85 Ca 0.12 -0.21 -0.01 0.00 0.07 0.00 0.00 59.98 59.94 2k1s h ARG 85 Cb 0.18 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.17 2k1s h ARG 85 CO -0.26 0.76 0.12 1.25 -1.07 0.00 0.00 179.97 180.77 2k1s h LEU 86 N 0.40 0.36 -0.81 3.04 5.85 -1.02 -2.23 115.31 120.90 2k1s h LEU 86 Ca 0.09 -0.14 -0.09 0.00 0.84 0.00 0.00 57.88 58.57 2k1s h LEU 86 Cb 0.51 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 2k1s h LEU 86 CO 0.02 0.40 -0.45 0.28 -0.34 0.00 0.00 178.44 178.35 2k1s h SER 87 N 0.29 0.00 0.43 1.25 0.02 -1.07 -1.32 113.55 113.15 2k1s h SER 87 Ca 0.09 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 61.02 2k1s h SER 87 Cb 0.15 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.69 2k1s h SER 87 CO -0.01 0.45 -0.21 -0.61 -1.14 0.00 0.00 176.83 175.31 2k1s h GLN 88 N 0.00 -0.56 -0.11 3.45 -0.00 -0.47 0.15 115.11 117.57 2k1s h GLN 88 Ca -0.00 0.04 -0.08 0.00 -0.00 0.00 0.00 58.65 58.61 2k1s h GLN 88 Cb 1.00 0.13 -0.01 0.00 0.00 0.00 0.00 27.48 28.59 2k1s h GLN 88 CO 0.06 -0.33 -0.27 1.96 0.00 0.00 0.00 178.83 180.24 2k1s h GLN 89 N -0.66 0.21 0.39 1.69 1.08 -1.39 0.31 115.11 116.75 2k1s h GLN 89 Ca -0.06 -0.07 -0.02 0.00 -1.45 0.00 0.00 58.65 57.05 2k1s h GLN 89 Cb 0.49 -0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.90 2k1s h GLN 89 CO 0.10 0.47 -0.19 -0.09 -0.95 0.00 0.00 178.83 178.17 2k1s h ARG 90 N 0.19 -0.51 -0.28 1.46 2.43 -0.99 0.99 114.38 117.67 2k1s h ARG 90 Ca 0.03 0.03 -0.10 0.00 -0.81 0.00 0.00 59.98 59.13 2k1s h ARG 90 Cb 0.59 0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 30.24 2k1s h ARG 90 CO 0.04 -0.33 -0.25 0.00 -1.51 0.00 0.00 179.97 177.93 2k1s h ALA 91 N 0.05 1.05 -0.75 2.80 0.00 -0.49 -2.78 119.26 119.14 2k1s h ALA 91 Ca -0.05 -0.35 -0.03 0.00 0.00 0.00 0.00 54.91 54.47 2k1s h ALA 91 Cb 0.42 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.05 2k1s h ALA 91 CO 0.09 0.58 0.34 0.22 0.00 0.00 0.00 179.25 180.47 2k1s h ASP 92 N 0.48 0.98 -0.75 0.00 3.58 -0.18 0.18 116.42 120.71 2k1s h ASP 92 Ca 0.07 -0.12 -0.02 0.00 0.42 0.00 0.00 57.03 57.37 2k1s h ASP 92 Cb 0.68 -0.25 -0.04 0.00 1.72 0.00 0.00 39.33 41.45 2k1s h ASP 92 CO 0.05 0.85 0.38 0.28 -2.88 0.00 0.00 179.24 177.92 2k1s h SER 93 N 1.07 0.98 0.05 2.28 0.02 -0.55 0.18 113.55 117.59 2k1s h SER 93 Ca 0.26 -0.10 -0.00 0.00 -0.84 0.00 0.00 61.79 61.10 2k1s h SER 93 Cb 0.14 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.43 2k1s h SER 93 CO -0.03 0.82 -0.03 0.58 -1.14 0.00 0.00 176.83 177.03 2k1s h VAL 94 N 1.08 1.00 0.24 2.27 2.07 -1.06 -2.59 116.25 119.27 2k1s h VAL 94 Ca 0.27 -0.17 -0.01 0.00 0.82 0.00 0.00 66.70 67.60 2k1s h VAL 94 Cb 0.09 1.11 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 2k1s h VAL 94 CO -0.04 0.04 -0.12 0.00 0.02 0.00 0.00 177.57 177.48 2k1s h ALA 95 N 0.79 -0.33 -0.74 1.67 0.00 -0.49 -2.17 119.26 118.00 2k1s h ALA 95 Ca -0.01 -0.07 0.08 0.00 0.00 0.00 0.00 54.91 54.91 2k1s h ALA 95 Cb 0.13 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.00 2k1s h ALA 95 CO 0.01 -0.69 0.49 0.66 0.00 0.00 0.00 179.25 179.72 2k1s h SER 96 N -0.33 0.64 -0.11 0.00 4.64 -0.70 0.28 113.55 117.96 2k1s h SER 96 Ca -0.03 0.01 -0.01 0.00 -0.47 0.00 0.00 61.79 61.29 2k1s h SER 96 Cb 0.26 -0.13 -0.00 0.00 -0.31 0.00 0.00 62.40 62.22 2k1s h SER 96 CO 0.05 0.40 0.05 0.00 -0.87 0.00 0.00 176.83 176.46 2k1s h ALA 97 N 1.61 0.14 -0.29 5.18 0.00 -1.18 -1.16 119.26 123.56 2k1s h ALA 97 Ca 0.33 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.13 2k1s h ALA 97 Cb 0.36 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 2k1s h ALA 97 CO -0.12 -0.29 0.09 -0.07 0.00 0.00 0.00 179.25 178.87 2k1s h LEU 98 N 0.03 0.41 -0.93 0.00 3.38 -0.50 -1.73 115.31 115.99 2k1s h LEU 98 Ca 0.04 -0.20 0.04 0.00 0.09 0.00 0.00 57.88 57.85 2k1s h LEU 98 Cb 0.14 -0.11 -0.06 0.00 0.09 0.00 0.00 40.66 40.73 2k1s h LEU 98 CO -0.00 0.50 0.60 0.40 0.09 0.00 0.00 178.44 180.03 2k1s h ILE 99 N 0.30 1.14 -0.43 1.22 2.04 -0.49 -0.68 117.51 120.61 2k1s h ILE 99 Ca 0.09 -0.39 -0.05 0.00 1.00 0.00 0.00 64.86 65.51 2k1s h ILE 99 Cb 0.24 -0.11 -0.02 0.00 -0.74 0.00 0.00 36.82 36.18 2k1s h ILE 99 CO -0.00 0.21 0.08 0.74 0.00 0.00 0.00 178.15 179.17 2k1s h THR 100 N 1.15 1.20 0.00 -0.27 2.02 -0.93 -2.35 112.91 113.73 2k1s h THR 100 Ca 0.38 -0.76 -0.04 0.00 0.77 0.00 0.00 66.41 66.76 2k1s h THR 100 Cb 0.04 0.79 -0.01 0.00 -1.74 0.00 0.00 68.15 67.24 2k1s h THR 100 CO -0.13 0.27 -0.18 1.56 0.37 0.00 0.00 175.52 177.41 2k1s h GLN 101 N 0.64 0.00 0.00 6.66 1.08 -0.23 -3.45 115.11 119.80 2k1s h GLN 101 Ca 0.14 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.34 2k1s h GLN 101 Cb 0.29 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.72 2k1s h GLN 101 CO 0.00 0.18 0.00 0.41 -0.95 0.00 0.00 178.83 178.47 2k1s n GLY 102 N -0.16 -0.13 3.77 3.46 0.00 -0.86 -4.96 105.19 106.31 2k1s n GLY 102 Ca -0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 2k1s n GLY 102 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2k1s s VAL 103 N -0.78 3.97 0.36 1.61 1.01 -0.68 -4.94 120.40 120.96 2k1s s VAL 103 Ca 0.00 1.69 -0.26 0.00 0.00 0.00 0.00 61.98 63.41 2k1s s VAL 103 Cb 0.00 -3.97 -0.09 0.00 0.00 0.00 0.00 36.38 32.32 2k1s s VAL 103 CO 0.00 0.19 1.11 -0.62 0.00 0.00 0.00 175.10 175.78 2k1s s ASP 104 N -1.44 6.82 0.21 3.32 2.15 -1.26 -3.98 116.67 122.48 2k1s s ASP 104 Ca 0.50 2.22 0.06 0.00 0.43 0.00 0.00 52.55 55.76 2k1s s ASP 104 Cb -0.22 -2.61 0.13 0.00 -0.30 0.00 0.00 42.92 39.92 2k1s s ASP 104 CO 0.28 -0.46 1.47 0.00 -0.17 0.00 0.00 175.17 176.30 2k1s h ALA 105 N 2.94 0.71 -0.00 3.66 0.00 -1.93 -3.15 119.26 121.48 2k1s h ALA 105 Ca -0.48 -0.66 0.00 0.00 0.00 0.00 0.00 54.91 53.77 2k1s h ALA 105 Cb 1.22 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.92 2k1s h ALA 105 CO 0.64 0.87 -0.02 -1.13 0.00 0.00 0.00 179.25 179.61 2k1s n SER 106 N -3.71 0.06 -0.52 0.00 3.41 -1.26 -2.37 113.62 109.23 2k1s n SER 106 Ca -0.02 -0.26 0.11 0.00 -0.26 0.00 0.00 58.87 58.44 2k1s n SER 106 Cb 0.72 -0.24 0.02 0.00 -0.26 0.00 0.00 64.21 64.46 2k1s n SER 106 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2k1s n ARG 107 N -1.23 1.27 -3.77 4.33 1.74 -1.19 -4.79 116.66 113.02 2k1s n ARG 107 Ca 0.15 -1.04 -0.37 0.00 -0.77 0.00 0.00 57.85 55.82 2k1s n ARG 107 Cb 0.24 -1.48 -0.12 0.00 -1.02 0.00 0.00 32.46 30.08 2k1s n ARG 107 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 2k1s s ILE 108 N -2.45 3.48 -0.33 0.55 1.01 -1.00 -0.18 121.20 122.29 2k1s s ILE 108 Ca 0.19 -1.61 -0.18 0.00 0.00 0.00 0.00 60.65 59.05 2k1s s ILE 108 Cb 0.18 -3.17 -0.01 0.00 0.01 0.00 0.00 42.46 39.47 2k1s s ILE 108 CO 0.55 -0.43 0.53 -0.60 0.00 0.00 0.00 174.94 175.00 2k1s s ARG 109 N 1.27 3.71 -0.37 2.79 3.52 0.68 -4.97 118.95 125.58 2k1s s ARG 109 Ca 0.02 -0.04 -0.05 0.00 -0.13 0.00 0.00 55.73 55.53 2k1s s ARG 109 Cb -0.22 -3.78 0.07 0.00 -1.56 0.00 0.00 34.95 29.47 2k1s s ARG 109 CO -0.01 -0.60 0.15 0.95 -0.81 0.00 0.00 175.30 174.98 2k1s s THR 110 N 2.43 3.58 -0.18 4.11 -4.23 -1.26 0.27 115.64 120.36 2k1s s THR 110 Ca 0.20 -1.52 0.00 0.00 -1.18 0.00 0.00 61.69 59.19 2k1s s THR 110 Cb -0.15 -3.20 0.04 0.00 1.34 0.00 0.00 72.50 70.52 2k1s s THR 110 CO 0.13 -0.40 -0.10 -1.58 -0.54 0.00 0.00 174.62 172.14 2k1s s GLN 111 N 1.30 1.91 -1.19 3.99 0.74 -0.47 -4.92 119.66 121.02 2k1s s GLN 111 Ca 0.02 -0.68 -0.07 0.00 0.05 0.00 0.00 55.36 54.68 2k1s s GLN 111 Cb -0.21 -2.22 0.23 0.00 1.10 0.00 0.00 33.01 31.91 2k1s s GLN 111 CO -0.00 -0.39 1.75 0.41 -0.55 0.00 0.00 175.29 176.51 2k1s n GLY 112 N 4.76 5.03 0.28 2.59 0.00 -1.26 -0.49 105.19 116.10 2k1s n GLY 112 Ca -0.14 -2.35 0.12 0.00 0.00 0.00 0.00 46.02 43.65 2k1s n GLY 112 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 2k1s h LEU 113 N 6.56 0.00 0.00 0.99 3.38 -1.75 -3.34 115.31 121.15 2k1s h LEU 113 Ca 0.34 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.31 2k1s h LEU 113 Cb 0.59 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.34 2k1s h LEU 113 CO 1.48 0.00 0.00 0.61 0.09 0.00 0.00 178.44 180.62 2k1s n GLY 114 N -1.41 2.06 0.23 0.83 0.00 0.21 -2.91 105.19 104.19 2k1s n GLY 114 Ca -0.03 -0.27 0.12 0.00 0.00 0.00 0.00 46.02 45.84 2k1s n GLY 114 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1s n PRO 115 N 5.75 1.30 -2.50 1.61 -0.04 -1.17 -1.63 135.00 138.32 2k1s n PRO 115 Ca 0.00 -0.45 -0.41 0.00 -0.04 0.00 0.00 63.50 62.60 2k1s n PRO 115 Cb 0.00 -1.41 -0.03 0.00 -0.04 0.00 0.00 33.50 32.02 2k1s n PRO 115 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1s s ALA 116 N -1.95 3.36 -0.22 0.55 0.00 -1.15 -4.22 121.76 118.14 2k1s s ALA 116 Ca 0.36 0.80 -0.05 0.00 0.00 0.00 0.00 51.96 53.07 2k1s s ALA 116 Cb 0.18 -3.39 0.01 0.00 0.00 0.00 0.00 23.12 19.92 2k1s s ALA 116 CO 0.29 -0.30 0.18 0.09 0.00 0.00 0.00 175.76 176.02 2k1s n ASN 117 N 3.12 -5.49 -4.69 0.00 3.02 -1.26 -4.91 115.26 105.06 2k1s n ASN 117 Ca 0.05 0.57 -0.42 0.00 -0.03 0.00 0.00 54.58 54.75 2k1s n ASN 117 Cb 0.47 -3.54 -0.03 0.00 -0.61 0.00 0.00 39.78 36.06 2k1s n ASN 117 CO 0.00 0.00 0.00 -2.84 -2.62 0.00 0.00 177.26 171.80 2k1s s PRO 118 N -1.46 4.23 0.29 3.52 0.02 -1.26 -4.88 135.00 135.45 2k1s s PRO 118 Ca 0.08 2.19 0.15 0.00 0.02 0.00 0.00 61.00 63.43 2k1s s PRO 118 Cb -0.02 -3.61 0.25 0.00 0.02 0.00 0.00 34.50 31.14 2k1s s PRO 118 CO 0.45 -0.68 1.53 0.82 -0.33 0.00 0.00 177.00 178.79 2k1s h ILE 119 N 4.89 1.04 -3.57 2.83 2.04 -1.92 -3.47 117.51 119.35 2k1s h ILE 119 Ca -0.41 -2.17 -0.04 0.00 1.00 0.00 0.00 64.86 63.24 2k1s h ILE 119 Cb 1.19 2.31 -0.09 0.00 -0.74 0.00 0.00 36.82 39.49 2k1s h ILE 119 CO 0.92 0.54 -0.08 0.00 0.00 0.00 0.00 178.15 179.53 2k1s s ALA 120 N -3.17 -0.37 -0.23 1.87 0.00 -1.26 -5.05 121.76 113.54 2k1s s ALA 120 Ca 0.02 -0.79 -0.28 0.00 0.00 0.00 0.00 51.96 50.90 2k1s s ALA 120 Cb 0.09 1.03 -0.04 0.00 0.00 0.00 0.00 23.12 24.21 2k1s s ALA 120 CO 0.74 -0.87 2.02 -1.12 0.00 0.00 0.00 175.76 176.53 2k1s s SER 121 N -3.00 5.74 0.00 0.00 0.01 -1.26 -4.82 113.70 110.37 2k1s s SER 121 Ca 0.21 1.75 0.16 0.00 1.31 0.00 0.00 55.95 59.38 2k1s s SER 121 Cb -0.01 -2.52 0.97 0.00 0.21 0.00 0.00 66.02 64.67 2k1s s SER 121 CO 0.08 -1.75 1.38 -0.46 0.41 0.00 0.00 173.24 172.90 2k1s n ASN 122 N 10.66 0.00 0.00 2.44 0.23 -1.26 -1.20 115.26 126.14 2k1s n ASN 122 Ca 0.26 -0.64 0.13 0.00 -0.53 0.00 0.00 54.58 53.80 2k1s n ASN 122 Cb 0.45 0.00 0.44 0.00 -2.08 0.00 0.00 39.78 38.59 2k1s n ASN 122 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 2k1s n SER 123 N -0.94 0.26 -4.86 0.53 3.41 -1.26 -4.65 113.62 106.11 2k1s n SER 123 Ca 0.12 0.17 -0.32 0.00 -0.26 0.00 0.00 58.87 58.57 2k1s n SER 123 Cb 0.06 -0.16 -0.05 0.00 -0.26 0.00 0.00 64.21 63.79 2k1s n SER 123 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2k1s s THR 124 N -3.01 5.11 0.07 6.66 -4.23 -0.34 -5.03 115.64 114.87 2k1s s THR 124 Ca 0.12 -0.37 -0.21 0.00 -1.18 0.00 0.00 61.69 60.05 2k1s s THR 124 Cb 0.18 -3.41 -0.12 0.00 1.34 0.00 0.00 72.50 70.49 2k1s s THR 124 CO 0.61 0.26 1.56 0.00 -0.54 0.00 0.00 174.62 176.51 2k1s h ALA 125 N 3.65 0.18 -0.20 3.99 0.00 -1.88 -0.40 119.26 124.59 2k1s h ALA 125 Ca -0.48 -0.14 -0.20 0.00 0.00 0.00 0.00 54.91 54.10 2k1s h ALA 125 Cb 1.18 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.92 2k1s h ALA 125 CO 0.68 -0.19 -0.65 1.49 0.00 0.00 0.00 179.25 180.58 2k1s h GLU 126 N 0.02 0.75 -0.94 0.00 4.81 -1.96 -1.17 114.58 116.09 2k1s h GLU 126 Ca 0.04 -0.53 0.02 0.00 -0.13 0.00 0.00 59.36 58.76 2k1s h GLU 126 Cb 0.25 0.09 -0.05 0.00 0.63 0.00 0.00 28.75 29.67 2k1s h GLU 126 CO 0.00 1.16 0.62 0.78 -0.73 0.00 0.00 179.01 180.84 2k1s h GLY 127 N 0.77 1.34 1.17 1.92 0.00 -1.76 0.13 103.07 106.63 2k1s h GLY 127 Ca -0.02 -0.48 -0.13 0.00 0.00 0.00 0.00 47.33 46.70 2k1s h GLY 127 CO 0.13 0.46 -0.22 1.70 0.00 0.00 0.00 176.54 178.61 2k1s h LYS 128 N 1.25 0.94 0.00 4.80 3.64 -0.96 -1.81 116.57 124.43 2k1s h LYS 128 Ca 0.35 -0.40 -0.10 0.00 -1.27 0.00 0.00 60.65 59.24 2k1s h LYS 128 Cb -0.10 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.67 2k1s h LYS 128 CO -0.09 1.06 -0.46 0.00 -2.27 0.00 0.00 179.45 177.69 2k1s h ALA 129 N 0.93 1.08 0.00 5.00 0.00 -0.27 -2.75 119.26 123.25 2k1s h ALA 129 Ca 0.11 -0.42 -0.04 0.00 0.00 0.00 0.00 54.91 54.56 2k1s h ALA 129 Cb 0.78 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.49 2k1s h ALA 129 CO 0.06 0.57 -1.05 -0.56 0.00 0.00 0.00 179.25 178.27 2k1s h GLN 130 N 0.00 0.00 0.00 0.00 3.07 -0.75 -3.33 115.11 114.10 2k1s h GLN 130 Ca -0.00 0.00 -0.06 0.00 0.09 0.00 0.00 58.65 58.67 2k1s h GLN 130 Cb 0.90 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 28.45 2k1s h GLN 130 CO 0.06 0.07 -0.29 -0.97 0.09 0.00 0.00 178.83 177.79 2k1s h ASN 131 N 0.00 0.00 -0.82 0.06 -0.00 -1.03 -3.36 115.58 110.43 2k1s h ASN 131 Ca -0.04 0.00 -0.61 0.00 -0.00 0.00 0.00 56.30 55.65 2k1s h ASN 131 Cb 1.13 0.00 -0.08 0.00 -0.00 0.00 0.00 38.32 39.38 2k1s h ASN 131 CO 0.01 0.29 1.93 0.00 -0.00 0.00 0.00 177.43 179.66 2k1s s ARG 132 N -3.54 3.69 0.26 6.67 1.70 -1.14 -3.39 118.95 123.20 2k1s s ARG 132 Ca 0.01 -1.74 -0.11 0.00 -0.47 0.00 0.00 55.73 53.42 2k1s s ARG 132 Cb 0.10 -5.47 -0.00 0.00 -0.57 0.00 0.00 34.95 29.01 2k1s s ARG 132 CO 0.66 -2.54 0.46 -0.98 -1.08 0.00 0.00 175.30 171.82 2k1s s ARG 133 N 4.71 1.58 -0.24 3.89 1.70 -1.24 -3.00 118.95 126.35 2k1s s ARG 133 Ca 0.56 -1.33 -0.01 0.00 -0.47 0.00 0.00 55.73 54.47 2k1s s ARG 133 Cb 0.03 0.46 0.03 0.00 -0.57 0.00 0.00 34.95 34.89 2k1s s ARG 133 CO 0.07 -0.65 -0.08 0.08 -1.08 0.00 0.00 175.30 173.64 2k1s s VAL 134 N -3.88 2.76 -0.46 4.99 1.01 0.88 -1.01 120.40 124.69 2k1s s VAL 134 Ca 0.24 -1.06 -0.14 0.00 0.00 0.00 0.00 61.98 61.03 2k1s s VAL 134 Cb -0.00 -2.40 0.07 0.00 0.00 0.00 0.00 36.38 34.06 2k1s s VAL 134 CO 0.10 0.21 0.35 -1.61 0.00 0.00 0.00 175.10 174.16 2k1s s GLU 135 N 1.31 2.87 -0.44 2.72 2.02 -0.86 -1.16 118.70 125.15 2k1s s GLU 135 Ca -0.00 -1.38 -0.24 0.00 0.02 0.00 0.00 54.97 53.37 2k1s s GLU 135 Cb -0.17 -4.02 0.02 0.00 0.10 0.00 0.00 34.13 30.06 2k1s s GLU 135 CO -0.05 -1.00 0.83 0.42 0.02 0.00 0.00 175.26 175.48 2k1s s ILE 136 N 1.58 4.61 -0.36 -1.63 1.01 -0.30 -2.32 121.20 123.79 2k1s s ILE 136 Ca 0.04 0.62 -0.12 0.00 0.00 0.00 0.00 60.65 61.19 2k1s s ILE 136 Cb -0.24 -4.34 0.00 0.00 0.01 0.00 0.00 42.46 37.90 2k1s s ILE 136 CO 0.05 -0.70 0.22 -0.89 0.00 0.00 0.00 174.94 173.62 2k1s s THR 137 N 3.41 4.95 -0.40 2.92 2.01 0.12 -0.18 115.64 128.46 2k1s s THR 137 Ca 0.33 -0.51 -0.20 0.00 0.31 0.00 0.00 61.69 61.62 2k1s s THR 137 Cb -0.12 -3.63 0.01 0.00 0.01 0.00 0.00 72.50 68.78 2k1s s THR 137 CO 0.23 -0.11 0.60 -0.76 -0.69 0.00 0.00 174.62 173.89 2k1s s LEU 138 N 1.65 4.44 0.03 4.42 1.02 0.12 -1.35 118.68 129.00 2k1s s LEU 138 Ca 0.05 -0.19 0.05 0.00 0.02 0.00 0.00 54.13 54.06 2k1s s LEU 138 Cb -0.18 -2.69 -0.03 0.00 0.02 0.00 0.00 46.19 43.31 2k1s s LEU 138 CO 0.08 -0.66 -0.12 -0.55 0.02 0.00 0.00 176.35 175.12 2k1s s SER 139 N 1.89 4.22 -0.16 2.29 0.15 -0.93 -0.82 113.70 120.34 2k1s s SER 139 Ca 0.21 -0.29 -0.36 0.00 0.70 0.00 0.00 55.95 56.22 2k1s s SER 139 Cb -0.15 -0.84 -0.12 0.00 -1.71 0.00 0.00 66.02 63.20 2k1s s SER 139 CO 0.17 0.27 1.88 -2.65 1.20 0.00 0.00 173.24 174.10 2k1s n PRO 140 N 1.52 1.86 -2.12 5.44 -0.02 -1.26 0.64 135.00 141.06 2k1s n PRO 140 Ca -0.16 0.67 -0.41 0.00 -2.02 0.00 0.00 63.50 61.58 2k1s n PRO 140 Cb 0.52 -2.52 -0.01 0.00 -0.02 0.00 0.00 33.50 31.47 2k1s n PRO 140 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 2k1s n LEU 141 N 6.72 5.43 -0.13 2.45 0.00 0.67 -4.39 117.00 127.74 2k1s n LEU 141 Ca 0.25 -3.86 0.02 0.00 0.00 0.00 0.00 56.01 52.42 2k1s n LEU 141 Cb 0.25 -1.67 0.00 0.00 0.00 0.00 0.00 43.42 42.01 2k1s n LEU 141 CO 0.75 0.30 0.21 0.00 0.00 0.00 0.00 177.39 178.65 2k1s n LEU 142 N 8.01 0.98 -4.59 -1.96 -0.00 -1.26 -4.94 117.00 113.24 2k1s n LEU 142 Ca 0.50 -0.82 -0.43 0.00 -0.00 0.00 0.00 56.01 55.25 2k1s n LEU 142 Cb 0.43 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.82 2k1s n LEU 142 CO 0.83 0.21 0.81 -0.70 -0.00 0.00 0.00 177.39 178.55 2k1s s GLU 143 N -0.75 3.67 0.00 1.47 2.56 -1.26 -4.78 118.70 119.61 2k1s s GLU 143 Ca 0.04 0.39 0.05 0.00 0.00 0.00 0.00 54.97 55.45 2k1s s GLU 143 Cb 0.04 -3.88 0.08 0.00 2.00 0.00 0.00 34.13 32.36 2k1s s GLU 143 CO 0.10 -1.17 0.99 0.72 -0.56 0.00 0.00 175.26 175.34 2k1s n HIS 144 N 7.18 0.00 0.00 5.30 8.25 -1.26 -5.04 115.22 129.65 2k1s n HIS 144 Ca 0.08 -0.10 0.00 0.00 -0.26 0.00 0.00 57.72 57.44 2k1s n HIS 144 Cb 0.48 -0.03 0.00 0.00 1.12 0.00 0.00 29.99 31.56 2k1s n HIS 144 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2k1s n HIS 145 N 0.09 0.00 -4.35 4.41 8.25 -1.26 -4.78 115.22 117.58 2k1s n HIS 145 Ca 0.01 0.00 -0.25 0.00 -0.26 0.00 0.00 57.72 57.22 2k1s n HIS 145 Cb 0.77 0.00 -0.09 0.00 1.12 0.00 0.00 29.99 31.79 2k1s n HIS 145 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2k1s s HIS 146 N 0.00 2.54 0.01 4.41 3.76 -1.26 -5.06 115.29 119.69 2k1s s HIS 146 Ca 0.00 -0.26 0.00 0.00 -0.15 0.00 0.00 55.06 54.65 2k1s s HIS 146 Cb 0.00 -1.17 0.00 0.00 1.11 0.00 0.00 32.58 32.52 2k1s s HIS 146 CO 0.00 0.60 0.00 1.58 -0.85 0.00 0.00 174.74 176.07 2k1s n HIS 147 N -0.44 -0.04 0.00 1.40 -0.00 -1.26 -5.04 115.22 109.84 2k1s n HIS 147 Ca -0.08 0.01 0.00 0.00 0.46 0.00 0.00 57.72 58.11 2k1s n HIS 147 Cb 0.58 0.29 0.00 0.00 -0.12 0.00 0.00 29.99 30.73 2k1s n HIS 147 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2k1s n HIS 148 N -2.53 0.00 -0.27 1.57 -0.00 -1.26 -5.19 115.22 107.54 2k1s n HIS 148 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2k1s n HIS 148 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 2k1s n HIS 148 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52