#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1s h TYR 2 N 0.00 0.07 -0.02 2.98 5.03 -2.06 -1.63 116.97 121.33 2k1s h TYR 2 Ca 0.00 0.04 0.00 0.00 2.58 0.00 0.00 58.73 61.35 2k1s h TYR 2 Cb 0.00 0.05 0.00 0.00 1.55 0.00 0.00 36.73 38.33 2k1s h TYR 2 CO 0.00 -0.07 -0.15 -1.33 -1.32 0.00 0.00 178.16 175.29 2k1s n MET 3 N -5.18 1.65 0.15 1.82 2.81 -1.26 -4.43 117.12 112.67 2k1s n MET 3 Ca 0.06 -1.37 -0.14 0.00 -1.81 0.00 0.00 57.70 54.45 2k1s n MET 3 Cb 0.28 -1.37 -0.07 0.00 -0.71 0.00 0.00 33.22 31.35 2k1s n MET 3 CO 0.00 0.00 0.00 0.22 1.51 0.00 0.00 175.97 177.70 2k1s h ASP 4 N 3.16 -0.34 -0.35 7.83 1.82 -1.74 0.13 116.42 126.93 2k1s h ASP 4 Ca 0.00 0.02 -0.03 0.00 -0.39 0.00 0.00 57.03 56.64 2k1s h ASP 4 Cb 0.75 0.10 -0.02 0.00 0.68 0.00 0.00 39.33 40.84 2k1s h ASP 4 CO 0.00 -0.22 0.14 1.62 -1.61 0.00 0.00 179.24 179.17 2k1s h VAL 5 N -0.34 1.17 0.18 2.25 3.04 -1.76 -1.59 116.25 119.21 2k1s h VAL 5 Ca -0.02 -0.56 -0.01 0.00 -1.01 0.00 0.00 66.70 65.10 2k1s h VAL 5 Cb 0.29 0.71 0.00 0.00 -2.01 0.00 0.00 31.29 30.28 2k1s h VAL 5 CO 0.01 0.21 -0.09 -0.61 -1.01 0.00 0.00 177.57 176.09 2k1s h GLN 6 N 0.59 -0.23 -0.61 4.17 5.75 -1.64 -1.96 115.11 121.19 2k1s h GLN 6 Ca 0.14 0.02 -0.00 0.00 -0.15 0.00 0.00 58.65 58.65 2k1s h GLN 6 Cb 0.16 0.05 -0.03 0.00 1.07 0.00 0.00 27.48 28.74 2k1s h GLN 6 CO -0.01 0.00 0.36 0.93 -2.65 0.00 0.00 178.83 177.47 2k1s h GLU 7 N -0.44 0.82 0.20 1.69 5.08 -0.54 -0.13 114.58 121.26 2k1s h GLU 7 Ca -0.02 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 2k1s h GLU 7 Cb 0.34 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.42 2k1s h GLU 7 CO 0.04 0.58 -0.10 0.00 -1.00 0.00 0.00 179.01 178.53 2k1s h ALA 8 N 1.57 -0.27 -0.51 3.43 0.00 -1.12 -0.60 119.26 121.75 2k1s h ALA 8 Ca 0.22 -0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.90 2k1s h ALA 8 Cb -0.03 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2k1s h ALA 8 CO -0.04 -0.60 -0.16 0.87 0.00 0.00 0.00 179.25 179.33 2k1s h LYS 9 N -0.38 1.01 -0.19 0.00 6.56 -1.07 -2.28 116.57 120.22 2k1s h LYS 9 Ca -0.03 -0.40 -0.01 0.00 -1.06 0.00 0.00 60.65 59.15 2k1s h LYS 9 Cb 0.30 -0.05 -0.01 0.00 -0.57 0.00 0.00 32.23 31.90 2k1s h LYS 9 CO 0.05 1.08 0.07 -0.07 -2.06 0.00 0.00 179.45 178.51 2k1s h LEU 10 N 0.87 0.27 -1.66 2.94 3.38 -1.00 -2.27 115.31 117.84 2k1s h LEU 10 Ca 0.13 -0.18 -0.03 0.00 0.09 0.00 0.00 57.88 57.88 2k1s h LEU 10 Cb 0.73 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.41 2k1s h LEU 10 CO 0.06 0.38 -0.15 -0.09 0.09 0.00 0.00 178.44 178.73 2k1s h ARG 11 N 0.14 0.03 -0.38 1.13 2.43 -1.06 0.21 114.38 116.89 2k1s h ARG 11 Ca 0.06 -0.01 -0.15 0.00 -0.81 0.00 0.00 59.98 59.07 2k1s h ARG 11 Cb 0.20 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.74 2k1s h ARG 11 CO -0.00 0.18 -0.37 0.22 -1.51 0.00 0.00 179.97 178.49 2k1s h ASP 12 N 0.03 0.95 0.08 -3.80 3.58 -1.10 -3.17 116.42 112.99 2k1s h ASP 12 Ca 0.01 -0.42 -0.36 0.00 0.42 0.00 0.00 57.03 56.67 2k1s h ASP 12 Cb 0.28 -0.27 -0.03 0.00 1.72 0.00 0.00 39.33 41.03 2k1s h ASP 12 CO 0.02 1.21 -2.06 0.29 -2.88 0.00 0.00 179.24 175.82 2k1s n LYS 13 N -4.06 0.72 0.00 0.28 5.02 -0.88 -4.26 118.16 114.97 2k1s n LYS 13 Ca -0.02 0.26 0.12 0.00 -2.02 0.00 0.00 58.31 56.65 2k1s n LYS 13 Cb 0.53 -1.66 0.54 0.00 -0.02 0.00 0.00 35.03 34.42 2k1s n LYS 13 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 2k1s n MET 14 N -3.54 0.07 0.22 1.97 2.81 0.71 -2.35 117.12 117.00 2k1s n MET 14 Ca -0.36 0.08 0.15 0.00 -1.81 0.00 0.00 57.70 55.76 2k1s n MET 14 Cb 1.00 -1.50 0.56 0.00 -0.71 0.00 0.00 33.22 32.57 2k1s n MET 14 CO 0.00 0.00 0.00 0.07 1.51 0.00 0.00 175.97 177.55 2k1s h ARG 15 N 0.00 0.00 0.00 0.03 0.11 -1.73 -0.77 114.38 112.03 2k1s h ARG 15 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 2k1s h ARG 15 Cb 0.38 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.46 2k1s h ARG 15 CO 0.00 0.00 -1.00 0.41 0.10 0.00 0.00 179.97 179.48 2k1s n GLY 16 N 0.24 -0.66 0.13 0.08 0.00 -0.99 -4.56 105.19 99.43 2k1s n GLY 16 Ca 0.02 -0.48 -0.21 0.00 0.00 0.00 0.00 46.02 45.35 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 -1.54 1.55 0.00 2.61 -2.24 -1.07 -5.01 114.28 108.58 2k1s n THR 17 Ca 0.02 -0.52 0.00 0.00 -2.27 0.00 0.00 64.05 61.28 2k1s n THR 17 Cb 0.30 -1.59 0.00 0.00 -2.10 0.00 0.00 70.33 66.94 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 1.99 1.17 3.70 3.38 0.00 -0.32 -4.91 105.19 110.20 2k1s n GLY 18 Ca -0.44 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.15 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 -2.00 4.02 -0.76 1.61 1.01 -1.19 -4.89 120.40 118.20 2k1s s VAL 19 Ca 0.00 1.42 -0.25 0.00 0.00 0.00 0.00 61.98 63.15 2k1s s VAL 19 Cb 0.00 -3.91 0.04 0.00 0.00 0.00 0.00 36.38 32.51 2k1s s VAL 19 CO 0.00 0.06 1.23 -0.44 0.00 0.00 0.00 175.10 175.95 2k1s s SER 20 N 1.30 6.21 -0.86 3.32 0.01 -0.51 -4.81 113.70 118.36 2k1s s SER 20 Ca 0.59 -0.71 -0.25 0.00 1.31 0.00 0.00 55.95 56.89 2k1s s SER 20 Cb -0.29 -2.53 0.02 0.00 0.21 0.00 0.00 66.02 63.44 2k1s s SER 20 CO 0.27 -1.70 1.51 -0.69 0.41 0.00 0.00 173.24 173.03 2k1s s VAL 21 N 5.24 3.72 -0.37 3.43 1.01 -1.26 -0.80 120.40 131.37 2k1s s VAL 21 Ca 0.34 -0.20 -0.12 0.00 0.00 0.00 0.00 61.98 61.99 2k1s s VAL 21 Cb -0.09 -4.74 0.02 0.00 0.00 0.00 0.00 36.38 31.57 2k1s s VAL 21 CO 0.11 -1.66 0.23 -0.89 0.00 0.00 0.00 175.10 172.89 2k1s s THR 22 N 6.40 4.86 -0.27 3.92 2.01 0.63 -4.95 115.64 128.24 2k1s s THR 22 Ca 0.48 -0.68 -0.19 0.00 0.31 0.00 0.00 61.69 61.61 2k1s s THR 22 Cb -0.05 -3.66 -0.02 0.00 0.01 0.00 0.00 72.50 68.78 2k1s s THR 22 CO 0.03 -0.20 0.58 -0.60 -0.69 0.00 0.00 174.62 173.74 2k1s s ARG 23 N 1.62 4.03 -0.27 4.92 6.06 -1.26 0.38 118.95 134.43 2k1s s ARG 23 Ca 0.04 0.38 -0.01 0.00 -2.50 0.00 0.00 55.73 53.63 2k1s s ARG 23 Cb -0.19 -3.67 0.13 0.00 0.06 0.00 0.00 34.95 31.28 2k1s s ARG 23 CO 0.08 -0.43 0.30 0.45 -2.50 0.00 0.00 175.30 173.20 2k1s s SER 24 N 1.55 1.36 -0.78 -2.12 0.15 -0.63 -4.96 113.70 108.26 2k1s s SER 24 Ca 0.24 -0.51 -0.04 0.00 0.70 0.00 0.00 55.95 56.33 2k1s s SER 24 Cb -0.15 0.60 -0.05 0.00 -1.71 0.00 0.00 66.02 64.71 2k1s s SER 24 CO 0.10 -0.36 0.69 0.61 1.20 0.00 0.00 173.24 175.47 2k1s n GLY 25 N 5.32 -0.78 4.72 9.45 0.00 -1.26 -3.10 105.19 119.54 2k1s n GLY 25 Ca -0.03 0.39 0.00 0.00 0.00 0.00 0.00 46.02 46.38 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 -2.65 0.00 -4.77 1.61 8.00 -1.26 -4.92 116.55 112.55 2k1s n ASP 26 Ca -0.05 0.00 -0.40 0.00 0.71 0.00 0.00 54.79 55.05 2k1s n ASP 26 Cb 0.58 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 41.67 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 6.47 -0.54 -2.24 0.01 -1.18 -4.87 114.94 112.59 2k1s s ASN 27 Ca 0.00 2.78 -0.14 0.00 -0.71 0.00 0.00 52.86 54.80 2k1s s ASN 27 Cb 0.00 -2.65 0.13 0.00 0.41 0.00 0.00 41.25 39.14 2k1s s ASN 27 CO 0.00 -0.75 0.47 -0.63 -1.51 0.00 0.00 177.10 174.68 2k1s s ILE 28 N -1.18 4.93 -0.62 0.60 1.01 0.22 -1.61 121.20 124.55 2k1s s ILE 28 Ca 0.53 -1.68 -0.23 0.00 0.00 0.00 0.00 60.65 59.26 2k1s s ILE 28 Cb -0.41 -4.17 0.06 0.00 0.01 0.00 0.00 42.46 37.94 2k1s s ILE 28 CO 0.54 -0.86 0.97 -0.63 0.00 0.00 0.00 174.94 174.96 2k1s s ILE 29 N 1.39 4.33 -0.77 2.92 1.09 0.16 -0.09 121.20 130.24 2k1s s ILE 29 Ca 0.05 -0.08 -0.24 0.00 -1.10 0.00 0.00 60.65 59.28 2k1s s ILE 29 Cb -0.27 -4.63 0.06 0.00 -1.06 0.00 0.00 42.46 36.55 2k1s s ILE 29 CO 0.01 -1.34 1.17 -0.76 -0.10 0.00 0.00 174.94 173.93 2k1s s LEU 30 N 4.08 3.84 -0.48 2.97 1.43 0.13 -0.27 118.68 130.39 2k1s s LEU 30 Ca 0.26 -0.94 -0.23 0.00 -1.03 0.00 0.00 54.13 52.19 2k1s s LEU 30 Cb -0.15 -2.49 0.03 0.00 0.03 0.00 0.00 46.19 43.61 2k1s s LEU 30 CO 0.14 -1.57 0.79 0.21 0.23 0.00 0.00 176.35 176.14 2k1s s ASN 31 N 3.88 6.37 -0.44 2.29 3.84 0.02 -1.27 114.94 129.63 2k1s s ASN 31 Ca 0.32 -0.27 -0.07 0.00 0.21 0.00 0.00 52.86 53.05 2k1s s ASN 31 Cb -0.10 -2.38 0.11 0.00 -0.55 0.00 0.00 41.25 38.33 2k1s s ASN 31 CO 0.07 -0.97 0.28 -0.04 -2.79 0.00 0.00 177.10 173.65 2k1s s MET 32 N 3.32 2.37 0.87 0.43 -1.94 0.23 -1.42 119.30 123.16 2k1s s MET 32 Ca 0.28 -1.70 -0.11 0.00 -1.71 0.00 0.00 55.69 52.46 2k1s s MET 32 Cb -0.13 -3.77 0.12 0.00 2.01 0.00 0.00 34.83 33.05 2k1s s MET 32 CO 0.20 -1.09 1.11 -2.14 -0.01 0.00 0.00 175.02 173.10 2k1s s PRO 33 N 1.31 1.41 0.42 2.03 0.02 -1.26 -0.05 135.00 138.87 2k1s s PRO 33 Ca 0.05 1.27 0.12 0.00 0.02 0.00 0.00 61.00 62.46 2k1s s PRO 33 Cb -0.24 -1.79 0.98 0.00 0.02 0.00 0.00 34.50 33.46 2k1s s PRO 33 CO -0.01 -2.27 1.98 -2.95 -0.33 0.00 0.00 177.00 173.42 2k1s h ASN 34 N -1.59 0.42 -0.74 2.53 7.08 -1.81 -1.95 115.58 119.50 2k1s h ASN 34 Ca -0.45 0.01 0.17 0.00 -3.08 0.00 0.00 56.30 52.94 2k1s h ASN 34 Cb 1.26 -0.08 -0.05 0.00 -2.08 0.00 0.00 38.32 37.37 2k1s h ASN 34 CO 0.47 0.26 0.51 -1.13 -2.08 0.00 0.00 177.43 175.46 2k1s h ASN 35 N 0.47 0.29 -0.26 6.14 -1.24 -1.88 -0.01 115.58 119.08 2k1s h ASN 35 Ca 0.27 0.02 0.00 0.00 0.71 0.00 0.00 56.30 57.30 2k1s h ASN 35 Cb 0.45 -0.04 0.00 0.00 0.73 0.00 0.00 38.32 39.46 2k1s h ASN 35 CO -0.08 0.14 0.00 1.33 -1.29 0.00 0.00 177.43 177.53 2k1s n VAL 36 N -4.45 0.65 0.06 2.57 0.24 -0.75 -4.78 118.33 111.87 2k1s n VAL 36 Ca 0.14 -0.82 0.00 0.00 -2.04 0.00 0.00 64.34 61.62 2k1s n VAL 36 Cb 0.60 0.77 0.00 0.00 -1.47 0.00 0.00 33.84 33.74 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 0.68 0.51 -3.98 3.34 -1.04 -0.44 -3.96 114.28 109.38 2k1s n THR 37 Ca 0.11 0.17 -0.32 0.00 -2.04 0.00 0.00 64.05 61.97 2k1s n THR 37 Cb 0.40 -0.97 -0.05 0.00 -1.82 0.00 0.00 70.33 67.89 2k1s n THR 37 CO 0.00 0.00 0.00 -0.36 -0.64 0.00 0.00 175.07 174.07 2k1s s PHE 38 N -1.70 3.40 0.00 -1.42 0.08 -0.15 -0.61 117.98 117.59 2k1s s PHE 38 Ca 0.00 0.22 0.00 0.00 0.12 0.00 0.00 56.93 57.27 2k1s s PHE 38 Cb 0.00 -1.74 0.00 0.00 -0.57 0.00 0.00 43.02 40.71 2k1s s PHE 38 CO 0.00 0.58 0.24 -3.47 -0.10 0.00 0.00 175.22 172.47 2k1s n ASP 39 N 0.65 0.00 -0.05 1.36 2.03 0.11 -4.49 116.55 116.15 2k1s n ASP 39 Ca -0.09 0.36 -0.04 0.00 0.52 0.00 0.00 54.79 55.54 2k1s n ASP 39 Cb 0.52 -0.19 -0.01 0.00 -0.72 0.00 0.00 41.12 40.72 2k1s n ASP 39 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 2k1s n SER 40 N -1.06 1.20 0.00 1.67 7.64 -1.26 -4.98 113.62 116.83 2k1s n SER 40 Ca 0.00 0.36 0.00 0.00 1.01 0.00 0.00 58.87 60.24 2k1s n SER 40 Cb 0.00 -0.70 0.00 0.00 -1.01 0.00 0.00 64.21 62.50 2k1s n SER 40 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2k1s n SER 41 N -3.76 0.00 -2.21 6.43 2.88 -1.26 -5.10 113.62 110.60 2k1s n SER 41 Ca -0.07 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.47 2k1s n SER 41 Cb 0.25 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.71 2k1s n SER 41 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2k1s n SER 42 N -0.23 -0.22 -1.30 -3.46 2.88 -1.26 -4.89 113.62 105.13 2k1s n SER 42 Ca 0.00 -0.80 -0.05 0.00 -1.33 0.00 0.00 58.87 56.69 2k1s n SER 42 Cb 0.00 0.00 0.03 0.00 -0.75 0.00 0.00 64.21 63.49 2k1s n SER 42 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2k1s n ALA 43 N -3.00 3.29 -2.68 -1.46 0.00 -1.26 -4.64 120.51 110.76 2k1s n ALA 43 Ca 0.00 -0.59 -0.43 0.00 0.00 0.00 0.00 53.44 52.43 2k1s n ALA 43 Cb 0.00 -1.10 -0.04 0.00 0.00 0.00 0.00 19.45 18.31 2k1s n ALA 43 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2k1s s THR 44 N -0.69 4.32 0.13 0.00 2.01 -1.26 -4.98 115.64 115.18 2k1s s THR 44 Ca 0.11 0.19 -0.31 0.00 0.31 0.00 0.00 61.69 61.99 2k1s s THR 44 Cb 0.10 -4.60 -0.08 0.00 0.01 0.00 0.00 72.50 67.93 2k1s s THR 44 CO 0.02 -1.23 1.36 -0.76 -0.69 0.00 0.00 174.62 173.32 2k1s s LEU 45 N 4.11 4.38 0.54 4.42 1.43 -1.26 -0.72 118.68 131.58 2k1s s LEU 45 Ca 0.29 2.33 -0.19 0.00 -1.03 0.00 0.00 54.13 55.54 2k1s s LEU 45 Cb -0.13 -3.59 -0.06 0.00 0.03 0.00 0.00 46.19 42.44 2k1s s LEU 45 CO 0.17 -0.61 1.08 -0.54 0.23 0.00 0.00 176.35 176.68 2k1s s LYS 46 N 0.80 3.45 0.28 1.70 1.02 0.22 -4.81 119.74 122.40 2k1s s LYS 46 Ca 0.62 1.43 0.01 0.00 0.02 0.00 0.00 55.97 58.05 2k1s s LYS 46 Cb -0.36 -2.04 0.58 0.00 -0.52 0.00 0.00 37.83 35.49 2k1s s LYS 46 CO 0.32 -0.73 1.79 -1.00 -0.92 0.00 0.00 175.35 174.81 2k1s h PRO 47 N 1.08 0.77 -0.43 -1.68 0.13 -1.95 0.30 132.00 130.22 2k1s h PRO 47 Ca -0.49 -0.05 -0.11 0.00 -0.87 0.00 0.00 66.00 64.49 2k1s h PRO 47 Cb 1.24 -0.17 -0.02 0.00 0.13 0.00 0.00 31.00 32.18 2k1s h PRO 47 CO 0.57 0.51 -0.17 0.00 -0.23 0.00 0.00 178.00 178.69 2k1s h ALA 48 N 1.57 0.91 -0.38 -0.56 0.00 -1.92 -1.69 119.26 117.18 2k1s h ALA 48 Ca 0.50 -0.35 -0.04 0.00 0.00 0.00 0.00 54.91 55.02 2k1s h ALA 48 Cb 0.64 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 2k1s h ALA 48 CO -0.33 0.62 0.08 0.78 0.00 0.00 0.00 179.25 180.41 2k1s h GLY 49 N 0.97 0.67 1.01 0.00 0.00 -1.14 -0.63 103.07 103.94 2k1s h GLY 49 Ca 0.11 -0.43 -0.03 0.00 0.00 0.00 0.00 47.33 46.99 2k1s h GLY 49 CO 0.05 0.40 0.31 0.00 0.00 0.00 0.00 176.54 177.30 2k1s h ALA 50 N 0.93 0.86 -0.36 3.60 0.00 -0.41 0.14 119.26 124.03 2k1s h ALA 50 Ca 0.12 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 2k1s h ALA 50 Cb 0.32 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2k1s h ALA 50 CO 0.00 0.43 -0.05 -0.91 0.00 0.00 0.00 179.25 178.73 2k1s h ASN 51 N 0.93 0.56 -0.25 0.00 4.21 -1.18 0.17 115.58 120.01 2k1s h ASN 51 Ca 0.23 -0.13 -0.08 0.00 1.21 0.00 0.00 56.30 57.53 2k1s h ASN 51 Cb 0.13 -0.15 -0.01 0.00 -1.12 0.00 0.00 38.32 37.18 2k1s h ASN 51 CO -0.03 0.66 -0.15 0.74 -1.29 0.00 0.00 177.43 177.36 2k1s h THR 52 N 0.55 1.31 -0.43 2.81 2.02 -0.49 -2.27 112.91 116.40 2k1s h THR 52 Ca 0.11 -1.25 -0.01 0.00 0.77 0.00 0.00 66.41 66.02 2k1s h THR 52 Cb 0.42 1.58 -0.02 0.00 -1.74 0.00 0.00 68.15 68.40 2k1s h THR 52 CO 0.02 0.39 0.21 -0.07 0.37 0.00 0.00 175.52 176.44 2k1s h LEU 53 N 0.26 0.53 -0.97 2.58 3.38 -0.41 -0.99 115.31 119.69 2k1s h LEU 53 Ca 0.05 -0.04 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 2k1s h LEU 53 Cb 0.67 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 41.25 2k1s h LEU 53 CO 0.04 0.45 0.26 0.74 0.09 0.00 0.00 178.44 180.02 2k1s h THR 54 N 0.60 1.24 -0.50 0.22 2.02 -0.78 0.17 112.91 115.87 2k1s h THR 54 Ca 0.15 -0.76 -0.06 0.00 0.77 0.00 0.00 66.41 66.52 2k1s h THR 54 Cb 0.06 0.45 -0.02 0.00 -1.74 0.00 0.00 68.15 66.90 2k1s h THR 54 CO -0.02 0.30 0.08 1.23 0.37 0.00 0.00 175.52 177.48 2k1s h GLY 55 N 1.06 0.90 0.86 2.16 0.00 -0.62 0.17 103.07 107.60 2k1s h GLY 55 Ca 0.23 -0.60 -0.00 0.00 0.00 0.00 0.00 47.33 46.95 2k1s h GLY 55 CO -0.02 0.56 -0.04 -2.08 0.00 0.00 0.00 176.54 174.96 2k1s h VAL 56 N 0.71 1.01 0.00 4.60 2.07 -0.94 -2.70 116.25 121.01 2k1s h VAL 56 Ca 0.15 -0.31 -0.02 0.00 0.82 0.00 0.00 66.70 67.34 2k1s h VAL 56 Cb 0.40 1.22 -0.00 0.00 -1.52 0.00 0.00 31.29 31.38 2k1s h VAL 56 CO 0.01 0.08 -0.11 0.00 0.02 0.00 0.00 177.57 177.56 2k1s h ALA 57 N 0.67 1.51 0.57 1.67 0.00 -0.59 0.63 119.26 123.72 2k1s h ALA 57 Ca -0.01 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 2k1s h ALA 57 Cb 0.20 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 17.98 2k1s h ALA 57 CO 0.02 0.14 -0.27 1.98 0.00 0.00 0.00 179.25 181.12 2k1s h MET 58 N 0.00 -0.73 -0.06 0.00 -1.53 -0.34 0.20 114.93 112.47 2k1s h MET 58 Ca -0.00 0.05 -0.15 0.00 -3.44 0.00 0.00 59.70 56.16 2k1s h MET 58 Cb 0.25 0.17 -0.01 0.00 -0.55 0.00 0.00 31.60 31.45 2k1s h MET 58 CO 0.01 -0.46 -0.64 0.28 0.14 0.00 0.00 176.91 176.25 2k1s h VAL 59 N -0.84 1.40 -0.01 -5.77 2.07 -1.21 -2.55 116.25 109.34 2k1s h VAL 59 Ca -0.08 -2.06 -0.08 0.00 0.82 0.00 0.00 66.70 65.30 2k1s h VAL 59 Cb 0.61 2.06 -0.01 0.00 -1.52 0.00 0.00 31.29 32.43 2k1s h VAL 59 CO 0.13 0.61 -0.35 0.25 0.02 0.00 0.00 177.57 178.23 2k1s h LEU 60 N 0.16 0.02 -0.27 2.57 6.46 -0.82 0.23 115.31 123.66 2k1s h LEU 60 Ca -0.01 -0.01 -0.20 0.00 -0.12 0.00 0.00 57.88 57.54 2k1s h LEU 60 Cb 1.16 -0.01 0.00 0.00 -0.73 0.00 0.00 40.66 41.08 2k1s h LEU 60 CO 0.10 0.37 -0.67 0.50 -0.62 0.00 0.00 178.44 178.12 2k1s h LYS 61 N 0.02 0.76 -0.13 1.25 3.64 -0.32 -2.58 116.57 119.21 2k1s h LYS 61 Ca -0.00 -0.55 -0.17 0.00 -1.27 0.00 0.00 60.65 58.66 2k1s h LYS 61 Cb 0.63 0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.54 2k1s h LYS 61 CO 0.05 1.17 -0.64 0.93 -2.27 0.00 0.00 179.45 178.69 2k1s h GLU 62 N 0.55 0.48 -2.98 1.90 4.39 -1.03 -3.37 114.58 114.52 2k1s h GLU 62 Ca -0.02 -0.34 -0.62 0.00 0.34 0.00 0.00 59.36 58.72 2k1s h GLU 62 Cb 1.28 0.06 -0.41 0.00 -0.10 0.00 0.00 28.75 29.58 2k1s h GLU 62 CO 0.14 0.96 -0.70 0.71 -1.16 0.00 0.00 179.01 178.96 2k1s s TYR 63 N -3.81 2.66 -0.44 4.33 2.02 0.75 -4.97 117.35 117.89 2k1s s TYR 63 Ca -0.07 -2.90 0.03 0.00 -0.37 0.00 0.00 57.07 53.77 2k1s s TYR 63 Cb 0.11 -2.20 0.25 0.00 -0.40 0.00 0.00 41.96 39.73 2k1s s TYR 63 CO 0.84 -0.69 1.13 -0.35 -1.57 0.00 0.00 175.55 174.91 2k1s n PRO 64 N 2.71 1.87 -0.74 -1.71 -0.05 -0.97 -4.11 135.00 132.01 2k1s n PRO 64 Ca 0.16 -1.05 0.06 0.00 -0.05 0.00 0.00 63.50 62.62 2k1s n PRO 64 Cb 0.37 -1.58 0.33 0.00 -0.05 0.00 0.00 33.50 32.57 2k1s n PRO 64 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 175.50 177.08 2k1s n LYS 65 N 0.07 4.20 -4.65 0.54 4.76 -1.26 -4.85 118.16 116.96 2k1s n LYS 65 Ca 0.15 -2.59 -0.33 0.00 -2.87 0.00 0.00 58.31 52.67 2k1s n LYS 65 Cb 0.74 -2.13 -0.14 0.00 -1.84 0.00 0.00 35.03 31.67 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 -2.43 3.24 -0.23 -0.18 -4.23 -1.26 -0.50 115.64 110.04 2k1s s THR 66 Ca 0.45 -0.59 -0.29 0.00 -1.18 0.00 0.00 61.69 60.08 2k1s s THR 66 Cb 0.34 -2.38 0.00 0.00 1.34 0.00 0.00 72.50 71.81 2k1s s THR 66 CO 0.13 0.51 1.14 0.00 -0.54 0.00 0.00 174.62 175.87 2k1s s ALA 67 N 0.41 3.62 -0.86 3.99 0.00 0.26 -4.82 121.76 124.35 2k1s s ALA 67 Ca -0.09 0.22 -0.20 0.00 0.00 0.00 0.00 51.96 51.90 2k1s s ALA 67 Cb -0.15 -3.62 0.12 0.00 0.00 0.00 0.00 23.12 19.47 2k1s s ALA 67 CO 0.05 -1.23 1.08 0.08 0.00 0.00 0.00 175.76 175.74 2k1s s VAL 68 N 3.49 4.63 -0.65 0.00 1.01 0.50 -2.38 120.40 127.00 2k1s s VAL 68 Ca 0.49 -1.29 -0.24 0.00 0.00 0.00 0.00 61.98 60.94 2k1s s VAL 68 Cb -0.17 -4.76 0.06 0.00 0.00 0.00 0.00 36.38 31.51 2k1s s VAL 68 CO 0.12 -1.49 1.02 0.20 0.00 0.00 0.00 175.10 174.95 2k1s s ASN 69 N 3.67 6.21 -0.59 3.32 0.01 -0.85 0.07 114.94 126.78 2k1s s ASN 69 Ca 0.30 -0.75 -0.16 0.00 -0.71 0.00 0.00 52.86 51.54 2k1s s ASN 69 Cb -0.08 -2.45 0.14 0.00 0.41 0.00 0.00 41.25 39.27 2k1s s ASN 69 CO -0.05 -1.47 0.57 -0.69 -1.51 0.00 0.00 177.10 173.94 2k1s s VAL 70 N 4.36 5.24 -0.26 1.60 1.01 0.15 -0.25 120.40 132.25 2k1s s VAL 70 Ca 0.26 -1.62 -0.07 0.00 0.00 0.00 0.00 61.98 60.56 2k1s s VAL 70 Cb -0.14 -4.38 -0.01 0.00 0.00 0.00 0.00 36.38 31.85 2k1s s VAL 70 CO 0.13 -0.92 0.06 -0.63 0.00 0.00 0.00 175.10 173.74 2k1s s ILE 71 N 1.47 4.09 -0.21 2.22 1.01 -0.30 -1.13 121.20 128.36 2k1s s ILE 71 Ca 0.06 -0.39 -0.20 0.00 0.00 0.00 0.00 60.65 60.12 2k1s s ILE 71 Cb -0.26 -2.98 -0.03 0.00 0.01 0.00 0.00 42.46 39.20 2k1s s ILE 71 CO 0.01 0.26 0.60 -0.83 0.00 0.00 0.00 174.94 174.98 2k1s s GLY 72 N 1.56 2.03 0.18 6.18 0.00 0.36 -0.82 107.32 116.81 2k1s s GLY 72 Ca 0.05 -0.33 0.08 0.00 0.00 0.00 0.00 44.72 44.52 2k1s s GLY 72 CO 0.02 1.27 -0.04 -0.19 0.00 0.00 0.00 173.10 174.16 2k1s s TYR 73 N 1.91 2.76 0.09 1.90 2.02 -0.02 -2.04 117.35 123.97 2k1s s TYR 73 Ca 0.27 -0.17 -0.26 0.00 -0.37 0.00 0.00 57.07 56.53 2k1s s TYR 73 Cb -0.16 -1.33 0.08 0.00 -0.40 0.00 0.00 41.96 40.15 2k1s s TYR 73 CO 0.10 0.52 0.95 -0.08 -1.57 0.00 0.00 175.55 175.47 2k1s s THR 74 N -1.75 0.00 0.33 -0.71 -1.32 -0.83 -1.17 115.64 110.19 2k1s s THR 74 Ca 0.27 -0.43 -0.02 0.00 -1.21 0.00 0.00 61.69 60.30 2k1s s THR 74 Cb -0.09 -1.67 0.07 0.00 -1.51 0.00 0.00 72.50 69.29 2k1s s THR 74 CO 0.17 0.00 0.45 -0.90 -2.21 0.00 0.00 174.62 172.13 2k1s n ASP 75 N -0.40 0.44 -0.14 8.08 5.68 -1.26 -1.89 116.55 127.07 2k1s n ASP 75 Ca -0.07 -1.41 0.09 0.00 -0.50 0.00 0.00 54.79 52.90 2k1s n ASP 75 Cb 0.61 -0.31 0.14 0.00 -1.14 0.00 0.00 41.12 40.42 2k1s n ASP 75 CO 0.00 0.00 0.00 -1.54 -1.33 0.00 0.00 177.20 174.33 2k1s n SER 76 N -3.06 2.45 -4.56 -1.12 3.41 -1.26 -4.77 113.62 104.71 2k1s n SER 76 Ca 0.07 -2.99 -0.41 0.00 -0.26 0.00 0.00 58.87 55.28 2k1s n SER 76 Cb 0.25 -0.40 -0.03 0.00 -0.26 0.00 0.00 64.21 63.76 2k1s n SER 76 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 2k1s s THR 77 N -2.71 3.66 0.00 6.66 2.01 -1.26 -4.53 115.64 119.47 2k1s s THR 77 Ca 0.30 0.49 0.00 0.00 0.31 0.00 0.00 61.69 62.79 2k1s s THR 77 Cb 0.26 -4.43 0.00 0.00 0.01 0.00 0.00 72.50 68.34 2k1s s THR 77 CO 0.03 -1.27 0.00 0.61 -0.69 0.00 0.00 174.62 173.30 2k1s n GLY 78 N 5.40 0.33 3.52 4.40 0.00 -1.26 -4.94 105.19 112.64 2k1s n GLY 78 Ca 0.12 -1.23 -0.43 0.00 0.00 0.00 0.00 46.02 44.48 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 1.53 0.11 -0.02 0.00 -1.26 -4.93 107.32 102.74 2k1s s GLY 79 Ca 0.00 -1.21 -0.23 0.00 0.00 0.00 0.00 44.72 43.28 2k1s s GLY 79 CO 0.00 1.87 1.70 0.45 0.00 0.00 0.00 173.10 177.12 2k1s h HIS 80 N 9.14 -0.21 -0.18 1.90 -0.00 -1.92 0.22 115.15 124.09 2k1s h HIS 80 Ca -0.26 0.01 -0.10 0.00 -0.00 0.00 0.00 60.37 60.02 2k1s h HIS 80 Cb 1.08 0.09 -0.01 0.00 -0.00 0.00 0.00 27.41 28.57 2k1s h HIS 80 CO 0.85 -0.13 -0.34 0.38 -0.00 0.00 0.00 177.93 178.69 2k1s h ASP 81 N -0.14 0.39 -0.27 2.45 2.03 -1.97 -1.47 116.42 117.43 2k1s h ASP 81 Ca 0.03 -0.15 -0.04 0.00 -0.73 0.00 0.00 57.03 56.15 2k1s h ASP 81 Cb 0.19 -0.11 -0.01 0.00 -0.83 0.00 0.00 39.33 38.57 2k1s h ASP 81 CO -0.09 0.70 0.03 -0.07 -1.03 0.00 0.00 179.24 178.79 2k1s h LEU 82 N 0.32 0.44 -0.71 0.15 3.38 -1.82 0.18 115.31 117.26 2k1s h LEU 82 Ca 0.04 -0.28 -0.04 0.00 0.09 0.00 0.00 57.88 57.69 2k1s h LEU 82 Cb 0.75 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.35 2k1s h LEU 82 CO 0.06 0.61 0.30 0.78 0.09 0.00 0.00 178.44 180.28 2k1s h ASN 83 N 0.26 0.95 -0.17 -0.43 4.21 -0.43 -1.96 115.58 118.02 2k1s h ASN 83 Ca 0.08 -0.16 -0.10 0.00 1.21 0.00 0.00 56.30 57.33 2k1s h ASN 83 Cb 0.37 -0.25 -0.00 0.00 -1.12 0.00 0.00 38.32 37.32 2k1s h ASN 83 CO 0.01 0.85 -0.28 0.24 -1.29 0.00 0.00 177.43 176.95 2k1s h MET 84 N 1.00 0.49 -0.41 0.81 2.86 -1.07 0.26 114.93 118.88 2k1s h MET 84 Ca 0.24 -0.30 -0.05 0.00 -2.06 0.00 0.00 59.70 57.52 2k1s h MET 84 Cb 0.18 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.85 2k1s h MET 84 CO -0.02 0.90 0.03 0.07 1.06 0.00 0.00 176.91 178.95 2k1s h ARG 85 N 0.13 0.64 -0.04 1.72 0.11 -0.60 0.35 114.38 116.69 2k1s h ARG 85 Ca 0.01 -0.14 -0.19 0.00 0.10 0.00 0.00 59.98 59.76 2k1s h ARG 85 Cb 0.87 -0.09 -0.01 0.00 1.11 0.00 0.00 29.97 31.85 2k1s h ARG 85 CO 0.06 0.63 -0.80 1.25 0.10 0.00 0.00 179.97 181.22 2k1s h LEU 86 N 0.61 0.41 -0.44 0.08 5.85 -1.32 -2.49 115.31 118.01 2k1s h LEU 86 Ca 0.13 -0.29 -0.06 0.00 0.84 0.00 0.00 57.88 58.50 2k1s h LEU 86 Cb 0.33 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.22 2k1s h LEU 86 CO 0.01 1.05 0.04 -1.28 -0.34 0.00 0.00 178.44 177.92 2k1s h SER 87 N 0.21 0.73 -0.28 1.25 0.87 -0.06 0.38 113.55 116.65 2k1s h SER 87 Ca -0.04 -0.28 -0.01 0.00 -1.23 0.00 0.00 61.79 60.23 2k1s h SER 87 Cb 1.39 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 63.15 2k1s h SER 87 CO 0.13 0.82 0.15 -0.61 -0.53 0.00 0.00 176.83 176.79 2k1s h GLN 88 N 0.60 0.39 -0.41 2.24 -0.00 -0.98 -0.38 115.11 116.56 2k1s h GLN 88 Ca 0.13 -0.05 0.04 0.00 -0.00 0.00 0.00 58.65 58.78 2k1s h GLN 88 Cb 0.42 -0.07 -0.04 0.00 0.00 0.00 0.00 27.48 27.79 2k1s h GLN 88 CO 0.01 0.34 0.17 0.37 0.00 0.00 0.00 178.83 179.73 2k1s h GLN 89 N 0.33 0.35 -0.29 1.69 4.15 -1.18 0.17 115.11 120.32 2k1s h GLN 89 Ca 0.10 -0.02 0.05 0.00 0.77 0.00 0.00 58.65 59.55 2k1s h GLN 89 Cb 0.07 -0.08 -0.05 0.00 0.21 0.00 0.00 27.48 27.64 2k1s h GLN 89 CO -0.02 0.23 -0.00 0.00 -1.93 0.00 0.00 178.83 177.11 2k1s h ARG 90 N 0.36 0.08 -0.43 1.69 3.08 0.11 0.29 114.38 119.55 2k1s h ARG 90 Ca 0.19 -0.01 -0.04 0.00 0.07 0.00 0.00 59.98 60.19 2k1s h ARG 90 Cb 0.14 -0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.15 2k1s h ARG 90 CO -0.16 0.06 0.12 0.00 -1.07 0.00 0.00 179.97 178.91 2k1s h ALA 91 N 1.25 0.57 -0.06 0.04 0.00 -0.62 -2.61 119.26 117.84 2k1s h ALA 91 Ca 0.14 -0.19 -0.09 0.00 0.00 0.00 0.00 54.91 54.77 2k1s h ALA 91 Cb 0.19 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 2k1s h ALA 91 CO -0.24 0.24 -0.40 0.22 0.00 0.00 0.00 179.25 179.07 2k1s h ASP 92 N 0.56 0.13 -0.36 0.00 3.58 -0.26 -2.14 116.42 117.93 2k1s h ASP 92 Ca 0.14 -0.05 -0.07 0.00 0.42 0.00 0.00 57.03 57.46 2k1s h ASP 92 Cb 0.30 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.29 2k1s h ASP 92 CO -0.00 0.52 -0.02 0.28 -2.88 0.00 0.00 179.24 177.14 2k1s h SER 93 N 0.11 0.72 -0.70 2.28 0.02 -0.23 0.37 113.55 116.11 2k1s h SER 93 Ca 0.01 -0.18 0.01 0.00 -0.84 0.00 0.00 61.79 60.79 2k1s h SER 93 Cb 0.75 -0.19 -0.04 0.00 0.14 0.00 0.00 62.40 63.07 2k1s h SER 93 CO 0.06 0.80 0.47 0.58 -1.14 0.00 0.00 176.83 177.60 2k1s h VAL 94 N 0.70 1.18 -0.63 2.27 2.07 -1.02 -2.14 116.25 118.69 2k1s h VAL 94 Ca 0.14 -0.33 -0.04 0.00 0.82 0.00 0.00 66.70 67.29 2k1s h VAL 94 Cb 0.46 0.14 -0.03 0.00 -1.52 0.00 0.00 31.29 30.35 2k1s h VAL 94 CO 0.02 0.17 0.24 0.00 0.02 0.00 0.00 177.57 178.03 2k1s h ALA 95 N 1.26 0.82 -0.93 1.67 0.00 -1.03 -2.15 119.26 118.90 2k1s h ALA 95 Ca 0.26 -0.18 0.14 0.00 0.00 0.00 0.00 54.91 55.13 2k1s h ALA 95 Cb -0.11 -0.24 -0.09 0.00 0.00 0.00 0.00 17.79 17.35 2k1s h ALA 95 CO -0.06 0.44 0.55 0.77 0.00 0.00 0.00 179.25 180.95 2k1s h SER 96 N 0.88 0.75 0.14 0.00 0.02 -0.46 0.18 113.55 115.06 2k1s h SER 96 Ca 0.21 0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 61.22 2k1s h SER 96 Cb 0.22 -0.07 0.00 0.00 0.14 0.00 0.00 62.40 62.69 2k1s h SER 96 CO -0.02 0.36 -0.07 0.00 -1.14 0.00 0.00 176.83 175.97 2k1s h ALA 97 N 1.55 -0.19 -0.31 3.77 0.00 -1.03 -2.45 119.26 120.60 2k1s h ALA 97 Ca 0.49 -0.14 0.06 0.00 0.00 0.00 0.00 54.91 55.32 2k1s h ALA 97 Cb 0.59 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.40 2k1s h ALA 97 CO -0.31 -0.49 -0.02 -0.07 0.00 0.00 0.00 179.25 178.36 2k1s h LEU 98 N -0.43 -0.17 -0.50 0.00 3.38 -0.66 -1.18 115.31 115.75 2k1s h LEU 98 Ca -0.02 0.08 0.08 0.00 0.09 0.00 0.00 57.88 58.10 2k1s h LEU 98 Cb 0.34 0.14 -0.06 0.00 0.09 0.00 0.00 40.66 41.17 2k1s h LEU 98 CO 0.03 -0.05 0.15 0.40 0.09 0.00 0.00 178.44 179.06 2k1s h ILE 99 N 0.06 0.78 0.00 1.22 2.04 -0.70 0.21 117.51 121.13 2k1s h ILE 99 Ca 0.15 -0.10 -0.07 0.00 1.00 0.00 0.00 64.86 65.83 2k1s h ILE 99 Cb 0.21 0.45 -0.01 0.00 -0.74 0.00 0.00 36.82 36.73 2k1s h ILE 99 CO -0.27 0.06 -0.34 0.74 0.00 0.00 0.00 178.15 178.34 2k1s h THR 100 N 0.31 1.21 -0.15 -0.27 2.02 -0.89 -2.71 112.91 112.42 2k1s h THR 100 Ca 0.25 -1.17 0.00 0.00 0.77 0.00 0.00 66.41 66.25 2k1s h THR 100 Cb 0.30 1.64 0.00 0.00 -1.74 0.00 0.00 68.15 68.35 2k1s h THR 100 CO -0.28 0.33 0.00 0.00 0.37 0.00 0.00 175.52 175.94 2k1s n GLN 101 N -4.09 1.81 0.00 6.66 1.13 -0.51 -4.87 117.38 117.52 2k1s n GLN 101 Ca -0.02 -1.21 0.00 0.00 -1.94 0.00 0.00 57.00 53.83 2k1s n GLN 101 Cb 0.38 -1.42 0.00 0.00 0.11 0.00 0.00 30.24 29.31 2k1s n GLN 101 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2k1s n GLY 102 N 1.18 1.14 3.74 1.08 0.00 -0.92 -4.81 105.19 106.60 2k1s n GLY 102 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.00 4.33 0.17 1.61 1.01 -0.03 -4.84 120.40 121.65 2k1s s VAL 103 Ca 0.00 2.07 -0.30 0.00 0.00 0.00 0.00 61.98 63.76 2k1s s VAL 103 Cb 0.00 -4.32 -0.07 0.00 0.00 0.00 0.00 36.38 31.98 2k1s s VAL 103 CO 0.00 0.39 1.02 -0.62 0.00 0.00 0.00 175.10 175.89 2k1s s ASP 104 N -0.49 7.43 0.42 3.32 -1.08 -1.26 -3.77 116.67 121.24 2k1s s ASP 104 Ca 0.44 1.97 0.29 0.00 -0.52 0.00 0.00 52.55 54.73 2k1s s ASP 104 Cb -0.24 -2.60 1.13 0.00 -1.46 0.00 0.00 42.92 39.74 2k1s s ASP 104 CO 0.31 -0.08 1.85 0.00 0.52 0.00 0.00 175.17 177.77 2k1s h ALA 105 N 4.97 1.00 0.00 3.66 0.00 -1.95 -2.74 119.26 124.21 2k1s h ALA 105 Ca -0.44 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.45 2k1s h ALA 105 Cb 1.21 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 19.00 2k1s h ALA 105 CO 0.71 0.00 -0.07 0.77 0.00 0.00 0.00 179.25 180.66 2k1s h SER 106 N 0.00 0.00 -0.28 0.00 0.02 -2.03 -3.08 113.55 108.18 2k1s h SER 106 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2k1s h SER 106 Cb 0.50 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.04 2k1s h SER 106 CO 0.00 0.07 0.00 0.54 -1.14 0.00 0.00 176.83 176.30 2k1s n ARG 107 N -3.13 2.15 -4.60 3.45 1.74 -1.03 -4.89 116.66 110.34 2k1s n ARG 107 Ca 0.03 -1.74 -0.34 0.00 -0.77 0.00 0.00 57.85 55.03 2k1s n ARG 107 Cb 0.49 -1.46 -0.11 0.00 -1.02 0.00 0.00 32.46 30.36 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 -1.64 3.70 -0.22 0.55 1.01 -1.17 -0.37 121.20 123.06 2k1s s ILE 108 Ca 0.35 -0.47 0.01 0.00 0.00 0.00 0.00 60.65 60.55 2k1s s ILE 108 Cb 0.20 -2.53 0.05 0.00 0.01 0.00 0.00 42.46 40.19 2k1s s ILE 108 CO 0.29 0.58 -0.11 -0.13 0.00 0.00 0.00 174.94 175.57 2k1s s ARG 109 N -0.61 2.14 -0.33 2.79 1.81 0.11 -4.95 118.95 119.92 2k1s s ARG 109 Ca 0.09 -1.01 -0.09 0.00 -1.72 0.00 0.00 55.73 53.00 2k1s s ARG 109 Cb -0.12 -2.60 0.01 0.00 -0.45 0.00 0.00 34.95 31.79 2k1s s ARG 109 CO 0.02 -0.47 0.15 0.95 -0.68 0.00 0.00 175.30 175.27 2k1s s THR 110 N 1.30 4.46 -0.08 0.02 -4.23 -1.26 0.33 115.64 116.17 2k1s s THR 110 Ca -0.03 -0.62 0.03 0.00 -1.18 0.00 0.00 61.69 59.88 2k1s s THR 110 Cb -0.17 -3.35 0.01 0.00 1.34 0.00 0.00 72.50 70.33 2k1s s THR 110 CO -0.08 -0.03 -0.15 -1.10 -0.54 0.00 0.00 174.62 172.72 2k1s s GLN 111 N 1.57 2.08 -0.98 3.99 -0.21 -0.29 -4.96 119.66 120.86 2k1s s GLN 111 Ca 0.03 -0.54 -0.04 0.00 0.02 0.00 0.00 55.36 54.84 2k1s s GLN 111 Cb -0.18 -1.68 0.26 0.00 1.00 0.00 0.00 33.01 32.41 2k1s s GLN 111 CO 0.06 0.04 1.06 0.41 -2.12 0.00 0.00 175.29 174.73 2k1s n GLY 112 N 3.83 4.49 0.12 3.09 0.00 -1.26 -0.48 105.19 114.97 2k1s n GLY 112 Ca -0.21 -2.63 -0.00 0.00 0.00 0.00 0.00 46.02 43.17 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 5.85 0.00 0.00 0.99 3.38 -1.88 -3.42 115.31 120.23 2k1s h LEU 113 Ca 0.18 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.15 2k1s h LEU 113 Cb 0.76 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.51 2k1s h LEU 113 CO 1.02 0.65 0.00 0.61 0.09 0.00 0.00 178.44 180.81 2k1s n GLY 114 N 0.97 2.26 0.83 0.83 0.00 -0.86 -3.36 105.19 105.86 2k1s n GLY 114 Ca 0.01 -0.41 0.05 0.00 0.00 0.00 0.00 46.02 45.67 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 10.47 2.17 -0.27 1.61 -0.04 -0.79 -1.97 135.00 146.17 2k1s n PRO 115 Ca 0.00 -1.41 -0.05 0.00 -0.04 0.00 0.00 63.50 61.99 2k1s n PRO 115 Cb 0.00 -1.45 0.06 0.00 -0.04 0.00 0.00 33.50 32.07 2k1s n PRO 115 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1s h ALA 116 N 3.50 0.97 -2.91 0.55 0.00 -1.86 -3.36 119.26 116.16 2k1s h ALA 116 Ca 0.00 -0.13 -0.60 0.00 0.00 0.00 0.00 54.91 54.18 2k1s h ALA 116 Cb 0.71 -0.30 -0.40 0.00 0.00 0.00 0.00 17.79 17.80 2k1s h ALA 116 CO 0.07 0.50 -0.76 -0.80 0.00 0.00 0.00 179.25 178.25 2k1s s ASN 117 N -6.10 3.51 0.77 0.00 0.01 -1.26 -5.13 114.94 106.74 2k1s s ASN 117 Ca -0.13 -2.52 -0.11 0.00 -0.71 0.00 0.00 52.86 49.39 2k1s s ASN 117 Cb 0.15 -0.90 0.05 0.00 0.41 0.00 0.00 41.25 40.96 2k1s s ASN 117 CO 0.81 -0.28 1.09 -2.84 -1.51 0.00 0.00 177.10 174.37 2k1s s PRO 118 N 0.52 2.35 -0.12 -0.60 0.02 -1.26 -4.97 135.00 130.94 2k1s s PRO 118 Ca 0.18 0.70 0.13 0.00 0.02 0.00 0.00 61.00 62.02 2k1s s PRO 118 Cb -0.24 -1.94 -0.19 0.00 0.02 0.00 0.00 34.50 32.15 2k1s s PRO 118 CO 0.00 -1.45 0.10 1.51 -0.33 0.00 0.00 177.00 176.83 2k1s n ILE 119 N -3.33 0.80 -4.23 2.83 3.06 -1.26 -5.04 119.36 112.18 2k1s n ILE 119 Ca 0.07 -0.55 -0.12 0.00 -2.50 0.00 0.00 62.75 59.64 2k1s n ILE 119 Cb 0.56 -0.49 -0.04 0.00 0.54 0.00 0.00 39.64 40.21 2k1s n ILE 119 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 2k1s n ALA 120 N -2.43 0.31 -1.88 1.51 0.00 -1.26 -5.07 120.51 111.69 2k1s n ALA 120 Ca -0.19 -1.05 -0.41 0.00 0.00 0.00 0.00 53.44 51.78 2k1s n ALA 120 Cb 0.86 0.74 -0.02 0.00 0.00 0.00 0.00 19.45 21.02 2k1s n ALA 120 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2k1s s SER 121 N -2.27 6.72 0.36 0.00 1.04 -1.26 -4.82 113.70 113.47 2k1s s SER 121 Ca 0.13 2.62 0.22 0.00 0.48 0.00 0.00 55.95 59.40 2k1s s SER 121 Cb 0.01 -2.63 0.22 0.00 0.10 0.00 0.00 66.02 63.72 2k1s s SER 121 CO 0.09 -0.63 1.43 0.78 0.98 0.00 0.00 173.24 175.88 2k1s h ASN 122 N 4.75 0.00 0.79 7.02 2.35 -1.98 -2.59 115.58 125.93 2k1s h ASN 122 Ca -0.46 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.29 2k1s h ASN 122 Cb 1.22 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.59 2k1s h ASN 122 CO 0.75 0.05 0.00 -0.24 -1.65 0.00 0.00 177.43 176.34 2k1s n SER 123 N -2.99 0.00 -4.57 5.81 2.88 -1.26 -4.63 113.62 108.86 2k1s n SER 123 Ca 0.02 0.49 -0.34 0.00 -1.33 0.00 0.00 58.87 57.71 2k1s n SER 123 Cb 0.56 -0.49 -0.11 0.00 -0.75 0.00 0.00 64.21 63.41 2k1s n SER 123 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 2k1s s THR 124 N -2.99 3.78 0.34 2.46 -4.23 -1.23 -5.00 115.64 108.77 2k1s s THR 124 Ca 0.11 -0.44 0.04 0.00 -1.18 0.00 0.00 61.69 60.23 2k1s s THR 124 Cb 0.15 -2.58 0.17 0.00 1.34 0.00 0.00 72.50 71.59 2k1s s THR 124 CO 0.42 0.58 1.89 0.00 -0.54 0.00 0.00 174.62 176.97 2k1s h ALA 125 N 5.59 1.40 0.10 3.99 0.00 -1.87 0.16 119.26 128.63 2k1s h ALA 125 Ca -0.44 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.28 2k1s h ALA 125 Cb 1.18 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.81 2k1s h ALA 125 CO 0.55 0.43 -0.05 0.93 0.00 0.00 0.00 179.25 181.11 2k1s h GLU 126 N 0.54 -0.13 -0.71 0.00 3.07 -1.94 0.14 114.58 115.55 2k1s h GLU 126 Ca 0.12 0.01 -0.06 0.00 -0.50 0.00 0.00 59.36 58.93 2k1s h GLU 126 Cb 0.28 0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 28.19 2k1s h GLU 126 CO 0.00 0.19 0.20 0.78 -1.40 0.00 0.00 179.01 178.79 2k1s h GLY 127 N -0.46 1.20 1.01 -3.84 0.00 -1.69 -1.74 103.07 97.55 2k1s h GLY 127 Ca -0.01 -0.73 0.00 0.00 0.00 0.00 0.00 47.33 46.59 2k1s h GLY 127 CO 0.02 0.68 0.48 1.70 0.00 0.00 0.00 176.54 179.42 2k1s h LYS 128 N 1.06 1.00 -0.40 4.80 3.64 -0.25 0.26 116.57 126.68 2k1s h LYS 128 Ca 0.23 -0.07 -0.03 0.00 -1.27 0.00 0.00 60.65 59.50 2k1s h LYS 128 Cb 0.33 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.91 2k1s h LYS 128 CO -0.00 0.68 0.12 0.00 -2.27 0.00 0.00 179.45 177.98 2k1s h ALA 129 N 1.26 1.46 0.00 5.00 0.00 -0.38 -1.75 119.26 124.85 2k1s h ALA 129 Ca 0.27 -0.14 -0.06 0.00 0.00 0.00 0.00 54.91 54.97 2k1s h ALA 129 Cb -0.08 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 2k1s h ALA 129 CO -0.06 0.40 -0.31 0.37 0.00 0.00 0.00 179.25 179.66 2k1s h GLN 130 N 0.57 0.00 0.00 0.00 4.15 -0.45 -2.88 115.11 116.51 2k1s h GLN 130 Ca 0.14 0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.53 2k1s h GLN 130 Cb 0.19 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 27.88 2k1s h GLN 130 CO -0.01 0.31 -0.11 -0.91 -1.93 0.00 0.00 178.83 176.18 2k1s h ASN 131 N 0.00 0.00 -1.31 -0.69 2.35 -0.05 -3.36 115.58 112.52 2k1s h ASN 131 Ca -0.00 0.00 -0.52 0.00 -0.55 0.00 0.00 56.30 55.23 2k1s h ASN 131 Cb 1.02 0.00 -0.08 0.00 0.05 0.00 0.00 38.32 39.31 2k1s h ASN 131 CO 0.04 0.11 1.25 -0.13 -1.65 0.00 0.00 177.43 177.04 2k1s s ARG 132 N -3.83 3.23 0.25 0.81 0.52 -1.09 -2.90 118.95 115.95 2k1s s ARG 132 Ca -0.01 -0.66 -0.09 0.00 -0.52 0.00 0.00 55.73 54.46 2k1s s ARG 132 Cb 0.11 -5.02 -0.01 0.00 0.52 0.00 0.00 34.95 30.55 2k1s s ARG 132 CO 0.57 -2.49 0.40 -0.98 0.02 0.00 0.00 175.30 172.82 2k1s s ARG 133 N 5.70 1.52 -0.24 3.54 1.70 -0.32 -2.64 118.95 128.21 2k1s s ARG 133 Ca 0.51 -1.41 -0.00 0.00 -0.47 0.00 0.00 55.73 54.36 2k1s s ARG 133 Cb -0.04 0.42 0.03 0.00 -0.57 0.00 0.00 34.95 34.80 2k1s s ARG 133 CO -0.01 -0.61 -0.09 0.08 -1.08 0.00 0.00 175.30 173.59 2k1s s VAL 134 N -3.91 2.57 -0.49 4.99 1.01 0.93 -0.84 120.40 124.65 2k1s s VAL 134 Ca 0.27 -1.17 -0.14 0.00 0.00 0.00 0.00 61.98 60.95 2k1s s VAL 134 Cb 0.01 -2.32 0.10 0.00 0.00 0.00 0.00 36.38 34.17 2k1s s VAL 134 CO 0.11 0.19 0.41 -0.70 0.00 0.00 0.00 175.10 175.11 2k1s s GLU 135 N 1.26 2.87 -0.64 2.72 2.12 0.00 -0.60 118.70 126.43 2k1s s GLU 135 Ca -0.01 -1.54 -0.18 0.00 0.36 0.00 0.00 54.97 53.59 2k1s s GLU 135 Cb -0.17 -4.12 0.12 0.00 0.26 0.00 0.00 34.13 30.23 2k1s s GLU 135 CO -0.06 -1.15 0.72 0.42 -0.54 0.00 0.00 175.26 174.66 2k1s s ILE 136 N 1.56 4.96 -0.57 -3.70 1.01 -0.40 -1.14 121.20 122.92 2k1s s ILE 136 Ca 0.04 -1.29 -0.22 0.00 0.00 0.00 0.00 60.65 59.18 2k1s s ILE 136 Cb -0.26 -4.49 0.06 0.00 0.01 0.00 0.00 42.46 37.77 2k1s s ILE 136 CO 0.04 -1.11 0.84 -0.89 0.00 0.00 0.00 174.94 173.81 2k1s s THR 137 N 2.24 4.54 -0.86 2.92 2.01 0.65 0.19 115.64 127.33 2k1s s THR 137 Ca 0.13 -0.18 -0.22 0.00 0.31 0.00 0.00 61.69 61.72 2k1s s THR 137 Cb -0.22 -4.50 0.08 0.00 0.01 0.00 0.00 72.50 67.87 2k1s s THR 137 CO 0.03 -1.11 1.21 -0.76 -0.69 0.00 0.00 174.62 173.29 2k1s s LEU 138 N 3.51 4.13 0.04 4.42 1.43 0.88 -2.00 118.68 131.09 2k1s s LEU 138 Ca 0.23 -1.36 -0.00 0.00 -1.03 0.00 0.00 54.13 51.96 2k1s s LEU 138 Cb -0.16 -2.48 -0.04 0.00 0.03 0.00 0.00 46.19 43.54 2k1s s LEU 138 CO 0.14 -1.41 0.18 -0.94 0.23 0.00 0.00 176.35 174.54 2k1s s SER 139 N 4.05 6.21 0.29 2.29 1.04 -1.00 -0.61 113.70 125.97 2k1s s SER 139 Ca 0.34 0.25 -0.30 0.00 0.48 0.00 0.00 55.95 56.72 2k1s s SER 139 Cb -0.07 -1.89 -0.12 0.00 0.10 0.00 0.00 66.02 64.05 2k1s s SER 139 CO -0.01 0.21 1.62 -2.65 0.98 0.00 0.00 173.24 173.39 2k1s n PRO 140 N 0.58 2.75 -1.86 4.02 -0.02 -1.26 0.91 135.00 140.13 2k1s n PRO 140 Ca -0.08 0.98 -0.42 0.00 -2.02 0.00 0.00 63.50 61.96 2k1s n PRO 140 Cb 0.52 -2.78 -0.03 0.00 -0.02 0.00 0.00 33.50 31.19 2k1s n PRO 140 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 2k1s s LEU 141 N -0.35 4.13 0.64 2.45 1.43 0.34 -4.60 118.68 122.71 2k1s s LEU 141 Ca 0.65 2.19 -0.15 0.00 -1.03 0.00 0.00 54.13 55.78 2k1s s LEU 141 Cb -0.49 -3.53 -0.01 0.00 0.03 0.00 0.00 46.19 42.19 2k1s s LEU 141 CO 0.47 -1.21 1.09 -0.76 0.23 0.00 0.00 176.35 176.18 2k1s s LEU 142 N 5.12 3.42 -0.12 1.79 1.02 -1.26 -4.97 118.68 123.68 2k1s s LEU 142 Ca 0.82 1.95 -0.29 0.00 0.02 0.00 0.00 54.13 56.62 2k1s s LEU 142 Cb -0.34 -4.55 -0.03 0.00 0.02 0.00 0.00 46.19 41.29 2k1s s LEU 142 CO 0.34 -1.49 1.40 -0.70 0.02 0.00 0.00 176.35 175.92 2k1s s GLU 143 N -4.09 4.22 -0.71 1.70 -6.30 -1.26 -4.93 118.70 107.33 2k1s s GLU 143 Ca 0.66 1.85 0.03 0.00 -2.50 0.00 0.00 54.97 55.01 2k1s s GLU 143 Cb -0.19 -3.83 0.33 0.00 0.00 0.00 0.00 34.13 30.44 2k1s s GLU 143 CO 0.40 -0.75 1.18 1.58 0.02 0.00 0.00 175.26 177.69 2k1s n HIS 144 N 6.74 3.69 -0.39 5.30 -0.00 -1.26 -4.54 115.22 124.76 2k1s n HIS 144 Ca 0.15 -3.61 0.00 0.00 0.46 0.00 0.00 57.72 54.72 2k1s n HIS 144 Cb 0.44 -0.69 0.00 0.00 -0.12 0.00 0.00 29.99 29.62 2k1s n HIS 144 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2k1s n HIS 145 N -0.14 0.00 -2.74 1.57 8.25 -1.26 -4.98 115.22 115.92 2k1s n HIS 145 Ca 0.35 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.38 2k1s n HIS 145 Cb 0.36 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.47 2k1s n HIS 145 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 2k1s n HIS 146 N -0.12 4.67 -0.07 4.41 1.44 -1.26 -4.43 115.22 119.86 2k1s n HIS 146 Ca 0.00 -3.15 -0.16 0.00 -2.01 0.00 0.00 57.72 52.41 2k1s n HIS 146 Cb 0.10 -2.32 -0.14 0.00 0.12 0.00 0.00 29.99 27.75 2k1s n HIS 146 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 2k1s n HIS 147 N 6.34 0.48 0.00 -1.40 -0.00 -1.26 -5.00 115.22 114.38 2k1s n HIS 147 Ca 0.41 0.12 0.00 0.00 0.46 0.00 0.00 57.72 58.72 2k1s n HIS 147 Cb 0.43 -1.07 0.00 0.00 -0.12 0.00 0.00 29.99 29.23 2k1s n HIS 147 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2k1s n HIS 148 N -3.18 0.00 -0.86 1.57 8.25 -1.26 -5.33 115.22 114.41 2k1s n HIS 148 Ca -0.35 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.11 2k1s n HIS 148 Cb 1.05 0.00 0.00 0.00 1.12 0.00 0.00 29.99 32.16 2k1s n HIS 148 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59