#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1s s TYR 2 N 0.00 0.47 0.00 -0.72 2.02 -1.26 -4.69 117.35 113.18 2k1s s TYR 2 Ca 0.00 -0.29 0.00 0.00 -0.37 0.00 0.00 57.07 56.41 2k1s s TYR 2 Cb 0.00 -0.30 0.00 0.00 -0.40 0.00 0.00 41.96 41.26 2k1s s TYR 2 CO 0.00 -0.06 0.00 -1.33 -1.57 0.00 0.00 175.55 172.59 2k1s n MET 3 N 2.23 0.00 0.33 -0.62 2.81 -1.26 -4.54 117.12 116.07 2k1s n MET 3 Ca -0.18 0.00 -0.16 0.00 -1.81 0.00 0.00 57.70 55.55 2k1s n MET 3 Cb 0.57 0.00 -0.08 0.00 -0.71 0.00 0.00 33.22 32.99 2k1s n MET 3 CO 0.00 0.00 0.00 0.38 1.51 0.00 0.00 175.97 177.86 2k1s h ASP 4 N 0.00 -0.70 0.34 7.83 3.04 -1.99 0.29 116.42 125.23 2k1s h ASP 4 Ca 0.00 -0.02 -0.04 0.00 -3.24 0.00 0.00 57.03 53.73 2k1s h ASP 4 Cb 0.00 0.18 -0.01 0.00 -1.04 0.00 0.00 39.33 38.46 2k1s h ASP 4 CO 0.00 -0.41 -0.18 1.62 -2.04 0.00 0.00 179.24 178.23 2k1s h VAL 5 N -0.96 0.83 -0.03 4.15 3.04 -1.83 -2.14 116.25 119.31 2k1s h VAL 5 Ca -0.08 -0.71 -0.04 0.00 -1.01 0.00 0.00 66.70 64.86 2k1s h VAL 5 Cb 0.67 1.42 0.00 0.00 -2.01 0.00 0.00 31.29 31.37 2k1s h VAL 5 CO 0.14 0.18 -0.12 -0.61 -1.01 0.00 0.00 177.57 176.15 2k1s h GLN 6 N 0.00 0.13 -0.29 4.17 4.15 -1.80 -1.65 115.11 119.83 2k1s h GLN 6 Ca -0.00 -0.11 -0.06 0.00 0.77 0.00 0.00 58.65 59.25 2k1s h GLN 6 Cb 0.40 0.02 -0.02 0.00 0.21 0.00 0.00 27.48 28.10 2k1s h GLN 6 CO 0.02 0.75 -0.09 1.05 -1.93 0.00 0.00 178.83 178.64 2k1s h GLU 7 N -0.46 0.47 -0.10 1.69 4.11 -0.32 -0.42 114.58 119.55 2k1s h GLU 7 Ca -0.01 -0.12 -0.01 0.00 0.07 0.00 0.00 59.36 59.30 2k1s h GLU 7 Cb 0.77 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 29.96 2k1s h GLU 7 CO 0.03 0.56 0.03 0.00 0.07 0.00 0.00 179.01 179.70 2k1s h ALA 8 N 1.48 0.13 -0.66 1.06 0.00 -1.35 0.61 119.26 120.52 2k1s h ALA 8 Ca 0.09 -0.11 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 2k1s h ALA 8 Cb 0.42 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 2k1s h ALA 8 CO 0.02 -0.26 0.21 0.87 0.00 0.00 0.00 179.25 180.09 2k1s h LYS 9 N -0.02 1.00 -0.27 0.00 1.57 -0.96 -0.92 116.57 116.97 2k1s h LYS 9 Ca 0.03 -0.19 -0.09 0.00 -1.87 0.00 0.00 60.65 58.53 2k1s h LYS 9 Cb 0.21 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.36 2k1s h LYS 9 CO -0.00 0.85 -0.19 -0.07 -0.57 0.00 0.00 179.45 179.47 2k1s h LEU 10 N 0.97 0.63 -1.02 2.94 3.38 -0.94 -1.19 115.31 120.08 2k1s h LEU 10 Ca 0.22 -0.44 -0.07 0.00 0.09 0.00 0.00 57.88 57.67 2k1s h LEU 10 Cb 0.27 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.82 2k1s h LEU 10 CO -0.01 0.93 -0.09 -0.09 0.09 0.00 0.00 178.44 179.28 2k1s h ARG 11 N 0.33 0.61 0.00 1.13 9.65 -0.67 0.45 114.38 125.88 2k1s h ARG 11 Ca 0.05 -0.17 -0.13 0.00 -1.10 0.00 0.00 59.98 58.63 2k1s h ARG 11 Cb 0.72 -0.07 -0.02 0.00 -1.39 0.00 0.00 29.97 29.22 2k1s h ARG 11 CO 0.05 0.69 -0.61 0.22 2.80 0.00 0.00 179.97 183.13 2k1s h ASP 12 N 0.56 0.00 0.20 -3.80 3.58 -1.11 -3.19 116.42 112.67 2k1s h ASP 12 Ca 0.11 0.00 -0.34 0.00 0.42 0.00 0.00 57.03 57.21 2k1s h ASP 12 Cb 0.49 0.00 0.02 0.00 1.72 0.00 0.00 39.33 41.56 2k1s h ASP 12 CO 0.03 0.61 -1.65 0.50 -2.88 0.00 0.00 179.24 175.84 2k1s h LYS 13 N 0.00 0.43 -1.12 0.28 1.63 -0.69 -3.34 116.57 113.76 2k1s h LYS 13 Ca -0.01 -0.74 -0.23 0.00 -0.85 0.00 0.00 60.65 58.83 2k1s h LYS 13 Cb 1.22 0.27 -0.13 0.00 -0.60 0.00 0.00 32.23 33.00 2k1s h LYS 13 CO 0.08 1.35 0.29 -1.33 -3.45 0.00 0.00 179.45 176.39 2k1s n MET 14 N -3.65 1.55 -1.54 1.90 2.81 0.15 -4.91 117.12 113.44 2k1s n MET 14 Ca -0.23 -1.26 -0.43 0.00 -1.81 0.00 0.00 57.70 53.98 2k1s n MET 14 Cb 1.07 -1.49 -0.05 0.00 -0.71 0.00 0.00 33.22 32.04 2k1s n MET 14 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 2k1s n ARG 15 N -0.04 1.32 -2.52 0.03 1.74 -1.21 -3.18 116.66 112.81 2k1s n ARG 15 Ca 0.25 0.27 -0.18 0.00 -0.77 0.00 0.00 57.85 57.42 2k1s n ARG 15 Cb 0.90 -2.99 -0.00 0.00 -1.02 0.00 0.00 32.46 29.35 2k1s n ARG 15 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2k1s n GLY 16 N 6.10 -0.50 0.57 -0.13 0.00 -1.26 -4.82 105.19 105.14 2k1s n GLY 16 Ca 0.37 0.02 0.08 0.00 0.00 0.00 0.00 46.02 46.49 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 -3.80 0.32 0.00 2.61 -2.24 -1.19 -4.87 114.28 105.12 2k1s n THR 17 Ca -0.18 -0.39 0.00 0.00 -2.27 0.00 0.00 64.05 61.21 2k1s n THR 17 Cb 0.64 0.27 0.00 0.00 -2.10 0.00 0.00 70.33 69.15 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 1.07 3.03 3.59 3.38 0.00 -1.26 -4.98 105.19 110.02 2k1s n GLY 18 Ca 0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.46 3.47 -0.52 1.61 1.01 -1.26 -4.61 120.40 118.63 2k1s s VAL 19 Ca 0.00 0.46 -0.24 0.00 0.00 0.00 0.00 61.98 62.20 2k1s s VAL 19 Cb 0.00 -3.69 0.04 0.00 0.00 0.00 0.00 36.38 32.73 2k1s s VAL 19 CO 0.00 -0.48 0.91 -0.44 0.00 0.00 0.00 175.10 175.09 2k1s s SER 20 N 6.32 6.37 -0.64 3.32 0.01 -0.97 -4.88 113.70 123.22 2k1s s SER 20 Ca 0.78 -0.27 -0.25 0.00 1.31 0.00 0.00 55.95 57.51 2k1s s SER 20 Cb -0.21 -2.43 0.05 0.00 0.21 0.00 0.00 66.02 63.64 2k1s s SER 20 CO 0.32 -1.15 1.07 -0.69 0.41 0.00 0.00 173.24 173.19 2k1s s VAL 21 N 3.80 4.15 -0.17 3.43 1.01 -1.26 -0.08 120.40 131.28 2k1s s VAL 21 Ca 0.31 0.18 -0.02 0.00 0.00 0.00 0.00 61.98 62.45 2k1s s VAL 21 Cb -0.12 -4.71 -0.01 0.00 0.00 0.00 0.00 36.38 31.54 2k1s s VAL 21 CO 0.20 -1.45 -0.10 -0.89 0.00 0.00 0.00 175.10 172.87 2k1s s THR 22 N 4.58 3.14 -0.23 3.92 2.01 0.65 -4.97 115.64 124.74 2k1s s THR 22 Ca 0.30 -0.60 -0.21 0.00 0.31 0.00 0.00 61.69 61.49 2k1s s THR 22 Cb -0.12 -2.37 -0.02 0.00 0.01 0.00 0.00 72.50 70.00 2k1s s THR 22 CO 0.16 0.49 0.67 -0.60 -0.69 0.00 0.00 174.62 174.65 2k1s s ARG 23 N 0.83 4.16 -0.48 4.92 6.06 -1.26 -0.33 118.95 132.85 2k1s s ARG 23 Ca -0.03 0.65 0.03 0.00 -2.50 0.00 0.00 55.73 53.88 2k1s s ARG 23 Cb -0.15 -3.63 0.15 0.00 0.06 0.00 0.00 34.95 31.39 2k1s s ARG 23 CO 0.01 -0.38 0.32 0.45 -2.50 0.00 0.00 175.30 173.19 2k1s s SER 24 N 1.36 3.18 -0.56 -2.12 0.15 -0.05 -4.96 113.70 110.71 2k1s s SER 24 Ca 0.29 -2.95 -0.13 0.00 0.70 0.00 0.00 55.95 53.86 2k1s s SER 24 Cb -0.16 -0.92 0.02 0.00 -1.71 0.00 0.00 66.02 63.25 2k1s s SER 24 CO 0.09 -0.21 0.64 0.61 1.20 0.00 0.00 173.24 175.57 2k1s n GLY 25 N 3.08 -1.12 4.61 9.45 0.00 -1.26 -2.93 105.19 117.03 2k1s n GLY 25 Ca 0.17 0.97 0.00 0.00 0.00 0.00 0.00 46.02 47.16 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 -0.91 0.00 -4.68 1.61 8.00 -1.26 -4.91 116.55 114.39 2k1s n ASP 26 Ca 0.03 0.00 -0.42 0.00 0.71 0.00 0.00 54.79 55.10 2k1s n ASP 26 Cb 0.52 0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.59 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 6.79 -0.52 -2.24 0.01 -1.15 -4.73 114.94 113.10 2k1s s ASN 27 Ca 0.00 2.18 -0.19 0.00 -0.71 0.00 0.00 52.86 54.13 2k1s s ASN 27 Cb 0.00 -2.56 0.06 0.00 0.41 0.00 0.00 41.25 39.17 2k1s s ASN 27 CO 0.00 -0.77 0.63 -0.63 -1.51 0.00 0.00 177.10 174.82 2k1s s ILE 28 N 2.66 4.87 -0.42 0.60 1.01 -0.44 -0.87 121.20 128.62 2k1s s ILE 28 Ca 0.66 -0.55 -0.14 0.00 0.00 0.00 0.00 60.65 60.62 2k1s s ILE 28 Cb -0.33 -4.32 0.03 0.00 0.01 0.00 0.00 42.46 37.86 2k1s s ILE 28 CO 0.27 -0.84 0.30 -0.63 0.00 0.00 0.00 174.94 174.05 2k1s s ILE 29 N 2.63 5.15 -0.66 2.92 1.01 0.55 -0.25 121.20 132.55 2k1s s ILE 29 Ca 0.15 -0.77 -0.23 0.00 0.00 0.00 0.00 60.65 59.80 2k1s s ILE 29 Cb -0.20 -3.91 0.07 0.00 0.01 0.00 0.00 42.46 38.43 2k1s s ILE 29 CO 0.11 -0.35 0.96 -0.76 0.00 0.00 0.00 174.94 174.91 2k1s s LEU 30 N 1.65 4.39 -0.59 2.97 1.02 0.82 -0.25 118.68 128.69 2k1s s LEU 30 Ca 0.04 -1.00 -0.28 0.00 0.02 0.00 0.00 54.13 52.92 2k1s s LEU 30 Cb -0.20 -2.42 0.02 0.00 0.02 0.00 0.00 46.19 43.61 2k1s s LEU 30 CO 0.09 -1.44 1.38 0.20 0.02 0.00 0.00 176.35 176.59 2k1s s ASN 31 N 3.68 6.16 -0.37 2.29 -0.87 0.89 -0.71 114.94 126.02 2k1s s ASN 31 Ca 0.22 0.18 -0.17 0.00 -1.57 0.00 0.00 52.86 51.52 2k1s s ASN 31 Cb -0.17 -2.55 0.00 0.00 -0.02 0.00 0.00 41.25 38.51 2k1s s ASN 31 CO 0.10 -1.71 0.44 -0.04 -2.57 0.00 0.00 177.10 173.33 2k1s s MET 32 N 5.49 3.46 0.43 -0.60 -1.94 0.08 -2.29 119.30 123.93 2k1s s MET 32 Ca 0.49 -0.41 -0.25 0.00 -1.71 0.00 0.00 55.69 53.81 2k1s s MET 32 Cb -0.10 -3.85 -0.08 0.00 2.01 0.00 0.00 34.83 32.81 2k1s s MET 32 CO 0.24 -0.67 1.36 -2.14 -0.01 0.00 0.00 175.02 173.80 2k1s s PRO 33 N 2.21 3.80 0.50 2.03 0.02 -1.26 -1.94 135.00 140.37 2k1s s PRO 33 Ca 0.15 2.28 0.23 0.00 0.02 0.00 0.00 61.00 63.68 2k1s s PRO 33 Cb -0.16 -2.69 1.34 0.00 0.02 0.00 0.00 34.50 33.01 2k1s s PRO 33 CO 0.13 -0.67 2.06 -2.95 -0.33 0.00 0.00 177.00 175.24 2k1s h ASN 34 N 2.46 0.00 1.28 2.53 -1.07 -1.88 -2.43 115.58 116.47 2k1s h ASN 34 Ca -0.50 0.00 0.00 0.00 0.07 0.00 0.00 56.30 55.87 2k1s h ASN 34 Cb 1.26 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.51 2k1s h ASN 34 CO 0.62 0.13 -0.20 -0.46 0.07 0.00 0.00 177.43 177.58 2k1s n ASN 35 N -3.87 0.79 -0.04 6.14 6.94 -1.26 -1.46 115.26 122.49 2k1s n ASN 35 Ca -0.02 0.43 0.01 0.00 -0.02 0.00 0.00 54.58 54.98 2k1s n ASN 35 Cb 0.23 -0.49 -0.14 0.00 -2.36 0.00 0.00 39.78 37.02 2k1s n ASN 35 CO 0.00 0.00 0.00 1.33 -1.03 0.00 0.00 177.26 177.56 2k1s n VAL 36 N -2.22 0.52 -0.08 3.53 0.24 -0.99 -4.64 118.33 114.69 2k1s n VAL 36 Ca 0.05 -0.55 -0.22 0.00 -2.04 0.00 0.00 64.34 61.58 2k1s n VAL 36 Cb 0.43 -0.20 -0.12 0.00 -1.47 0.00 0.00 33.84 32.48 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 -2.35 1.59 -4.58 3.34 -1.04 -0.95 -3.31 114.28 106.98 2k1s n THR 37 Ca -0.14 -0.16 -0.26 0.00 -2.04 0.00 0.00 64.05 61.45 2k1s n THR 37 Cb 0.73 -1.98 -0.06 0.00 -1.82 0.00 0.00 70.33 67.21 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 -4.23 0.79 -1.07 -1.42 3.72 -0.54 -2.90 117.46 111.82 2k1s n PHE 38 Ca -0.32 -2.08 -0.29 0.00 -0.05 0.00 0.00 57.45 54.71 2k1s n PHE 38 Cb 0.76 -0.22 0.21 0.00 -0.94 0.00 0.00 39.48 39.29 2k1s n PHE 38 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 2k1s s ASP 39 N -3.25 1.71 0.58 4.37 2.15 -0.35 -4.39 116.67 117.49 2k1s s ASP 39 Ca 0.04 0.98 0.34 0.00 0.43 0.00 0.00 52.55 54.34 2k1s s ASP 39 Cb 0.00 -1.49 1.81 0.00 -0.30 0.00 0.00 42.92 42.94 2k1s s ASP 39 CO 0.03 -3.67 2.18 0.28 -0.17 0.00 0.00 175.17 173.81 2k1s h SER 40 N -2.27 0.00 0.41 -0.34 0.02 -1.91 0.23 113.55 109.68 2k1s h SER 40 Ca -0.52 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.43 2k1s h SER 40 Cb 1.32 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.86 2k1s h SER 40 CO 0.48 0.04 -0.22 -1.20 -1.14 0.00 0.00 176.83 174.80 2k1s n SER 41 N -3.42 0.60 -0.93 3.07 7.64 -1.26 -5.05 113.62 114.27 2k1s n SER 41 Ca -0.02 -0.51 0.05 0.00 1.01 0.00 0.00 58.87 59.40 2k1s n SER 41 Cb 0.17 0.01 -0.01 0.00 -1.01 0.00 0.00 64.21 63.37 2k1s n SER 41 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2k1s n SER 42 N -1.01 -5.53 0.00 6.43 3.41 0.80 -4.79 113.62 112.92 2k1s n SER 42 Ca 0.11 0.41 0.00 0.00 -0.26 0.00 0.00 58.87 59.14 2k1s n SER 42 Cb 0.32 -1.20 0.00 0.00 -0.26 0.00 0.00 64.21 63.07 2k1s n SER 42 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2k1s n ALA 43 N -0.64 0.00 -2.61 7.33 0.00 -1.26 -4.56 120.51 118.78 2k1s n ALA 43 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.01 2k1s n ALA 43 Cb 0.18 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.60 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 0.00 4.31 0.14 0.00 2.01 -1.26 -4.82 115.64 116.01 2k1s s THR 44 Ca 0.00 1.34 -0.31 0.00 0.31 0.00 0.00 61.69 63.02 2k1s s THR 44 Cb 0.00 -4.54 -0.10 0.00 0.01 0.00 0.00 72.50 67.87 2k1s s THR 44 CO 0.00 -0.85 1.64 -0.76 -0.69 0.00 0.00 174.62 173.96 2k1s s LEU 45 N 4.19 4.37 0.15 4.42 1.43 -1.26 -1.22 118.68 130.76 2k1s s LEU 45 Ca 0.47 2.64 -0.15 0.00 -1.03 0.00 0.00 54.13 56.06 2k1s s LEU 45 Cb -0.09 -3.58 -0.07 0.00 0.03 0.00 0.00 46.19 42.48 2k1s s LEU 45 CO 0.27 -0.88 0.56 -1.59 0.23 0.00 0.00 176.35 174.94 2k1s s LYS 46 N 1.70 4.01 0.26 1.70 -2.85 -1.14 -4.86 119.74 118.56 2k1s s LYS 46 Ca 0.73 0.53 -0.08 0.00 -1.00 0.00 0.00 55.97 56.15 2k1s s LYS 46 Cb -0.44 -2.94 0.45 0.00 -2.06 0.00 0.00 37.83 32.84 2k1s s LYS 46 CO 0.32 0.48 1.59 -1.35 0.10 0.00 0.00 175.35 176.49 2k1s h PRO 47 N 3.59 0.02 -0.42 1.78 0.11 -1.94 0.20 132.00 135.34 2k1s h PRO 47 Ca -0.49 -0.00 0.03 0.00 0.11 0.00 0.00 66.00 65.65 2k1s h PRO 47 Cb 1.19 -0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.27 2k1s h PRO 47 CO 0.66 0.01 0.22 0.00 -0.21 0.00 0.00 178.00 178.68 2k1s h ALA 48 N 1.85 0.53 -0.54 -0.75 0.00 -1.94 0.19 119.26 118.61 2k1s h ALA 48 Ca 0.44 0.01 -0.12 0.00 0.00 0.00 0.00 54.91 55.24 2k1s h ALA 48 Cb 0.74 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 2k1s h ALA 48 CO -0.85 -0.12 -0.13 0.78 0.00 0.00 0.00 179.25 178.93 2k1s h GLY 49 N 0.45 1.13 0.99 0.00 0.00 -1.02 -1.64 103.07 102.98 2k1s h GLY 49 Ca 0.18 -0.93 -0.00 0.00 0.00 0.00 0.00 47.33 46.58 2k1s h GLY 49 CO -0.11 0.85 0.27 0.00 0.00 0.00 0.00 176.54 177.55 2k1s h ALA 50 N 0.92 0.55 -0.63 3.60 0.00 -0.26 0.23 119.26 123.68 2k1s h ALA 50 Ca 0.14 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 2k1s h ALA 50 Cb 0.70 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 2k1s h ALA 50 CO 0.05 0.03 0.33 -0.91 0.00 0.00 0.00 179.25 178.76 2k1s h ASN 51 N 0.58 0.79 -0.53 0.00 -0.26 -0.86 0.23 115.58 115.54 2k1s h ASN 51 Ca 0.16 -0.11 -0.00 0.00 -0.56 0.00 0.00 56.30 55.79 2k1s h ASN 51 Cb -0.02 -0.20 -0.03 0.00 -1.06 0.00 0.00 38.32 37.01 2k1s h ASN 51 CO -0.03 0.67 0.31 0.74 -1.06 0.00 0.00 177.43 178.07 2k1s h THR 52 N 0.85 1.16 0.00 2.81 2.02 -0.83 -1.96 112.91 116.97 2k1s h THR 52 Ca 0.22 -0.38 -0.05 0.00 0.77 0.00 0.00 66.41 66.96 2k1s h THR 52 Cb 0.07 0.46 -0.01 0.00 -1.74 0.00 0.00 68.15 66.93 2k1s h THR 52 CO -0.03 0.17 -0.25 -0.07 0.37 0.00 0.00 175.52 175.71 2k1s h LEU 53 N 0.71 0.00 -0.80 2.58 3.38 -0.13 -2.02 115.31 119.03 2k1s h LEU 53 Ca 0.19 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.11 2k1s h LEU 53 Cb 0.00 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.72 2k1s h LEU 53 CO -0.03 0.25 0.31 0.74 0.09 0.00 0.00 178.44 179.79 2k1s h THR 54 N 0.00 1.26 -0.57 0.22 2.02 -0.20 0.32 112.91 115.96 2k1s h THR 54 Ca -0.00 -0.84 -0.09 0.00 0.77 0.00 0.00 66.41 66.25 2k1s h THR 54 Cb 0.44 0.32 -0.02 0.00 -1.74 0.00 0.00 68.15 67.15 2k1s h THR 54 CO 0.03 0.34 0.01 1.23 0.37 0.00 0.00 175.52 177.51 2k1s h GLY 55 N 1.16 1.05 0.78 2.16 0.00 -0.95 -0.95 103.07 106.34 2k1s h GLY 55 Ca 0.26 -0.74 -0.01 0.00 0.00 0.00 0.00 47.33 46.85 2k1s h GLY 55 CO -0.02 0.68 0.01 -2.08 0.00 0.00 0.00 176.54 175.13 2k1s h VAL 56 N 0.90 1.21 -0.37 4.60 2.07 -0.90 -2.74 116.25 121.02 2k1s h VAL 56 Ca 0.17 -0.63 0.02 0.00 0.82 0.00 0.00 66.70 67.08 2k1s h VAL 56 Cb 0.51 1.49 -0.02 0.00 -1.52 0.00 0.00 31.29 31.75 2k1s h VAL 56 CO 0.02 0.18 0.25 0.00 0.02 0.00 0.00 177.57 178.04 2k1s h ALA 57 N 0.78 1.83 0.59 1.67 0.00 -0.25 0.83 119.26 124.72 2k1s h ALA 57 Ca 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 2k1s h ALA 57 Cb 0.27 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 17.95 2k1s h ALA 57 CO 0.00 0.13 -0.28 1.98 0.00 0.00 0.00 179.25 181.08 2k1s h MET 58 N 0.42 -0.77 -0.51 0.00 -1.53 -0.98 -0.36 114.93 111.21 2k1s h MET 58 Ca 0.15 0.05 -0.06 0.00 -3.44 0.00 0.00 59.70 56.40 2k1s h MET 58 Cb 0.08 0.17 -0.02 0.00 -0.55 0.00 0.00 31.60 31.28 2k1s h MET 58 CO -0.03 -0.50 0.09 0.28 0.14 0.00 0.00 176.91 176.88 2k1s h VAL 59 N -0.81 1.23 0.00 -5.77 2.07 -1.13 -0.14 116.25 111.70 2k1s h VAL 59 Ca -0.08 -0.86 -0.04 0.00 0.82 0.00 0.00 66.70 66.55 2k1s h VAL 59 Cb 0.62 0.75 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 2k1s h VAL 59 CO 0.13 0.31 -0.18 -0.07 0.02 0.00 0.00 177.57 177.79 2k1s h LEU 60 N 0.76 0.00 0.02 2.57 -0.00 -0.71 -1.38 115.31 116.56 2k1s h LEU 60 Ca 0.16 0.00 -0.29 0.00 -0.00 0.00 0.00 57.88 57.76 2k1s h LEU 60 Cb 0.33 0.00 -0.04 0.00 -0.00 0.00 0.00 40.66 40.95 2k1s h LEU 60 CO 0.00 0.18 -1.62 0.50 -0.00 0.00 0.00 178.44 177.51 2k1s h LYS 61 N 0.00 0.04 -0.67 1.13 3.64 -0.26 -3.15 116.57 117.29 2k1s h LYS 61 Ca -0.00 -0.07 0.02 0.00 -1.27 0.00 0.00 60.65 59.34 2k1s h LYS 61 Cb 0.49 0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.29 2k1s h LYS 61 CO 0.02 0.67 0.42 0.93 -2.27 0.00 0.00 179.45 179.22 2k1s h GLU 62 N 0.01 0.81 -3.02 1.90 5.08 -0.56 -3.35 114.58 115.46 2k1s h GLU 62 Ca -0.25 -0.05 -0.62 0.00 -1.00 0.00 0.00 59.36 57.44 2k1s h GLU 62 Cb 1.98 -0.18 -0.40 0.00 0.50 0.00 0.00 28.75 30.65 2k1s h GLU 62 CO 0.09 0.54 -0.72 0.71 -1.00 0.00 0.00 179.01 178.63 2k1s s TYR 63 N -6.13 2.28 -0.22 4.33 2.02 -0.57 -4.99 117.35 114.07 2k1s s TYR 63 Ca -0.13 -2.63 0.01 0.00 -0.37 0.00 0.00 57.07 53.95 2k1s s TYR 63 Cb 0.15 -2.06 0.25 0.00 -0.40 0.00 0.00 41.96 39.90 2k1s s TYR 63 CO 0.76 -0.75 1.60 -0.35 -1.57 0.00 0.00 175.55 175.24 2k1s n PRO 64 N 3.27 1.59 -0.72 -1.71 -0.05 -1.19 -4.06 135.00 132.12 2k1s n PRO 64 Ca 0.11 -1.30 0.08 0.00 -0.05 0.00 0.00 63.50 62.33 2k1s n PRO 64 Cb 0.35 -1.51 0.37 0.00 -0.05 0.00 0.00 33.50 32.66 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 0.04 4.20 -5.19 0.54 4.76 -1.26 -4.89 118.16 116.35 2k1s n LYS 65 Ca 0.26 -3.00 -0.31 0.00 -2.87 0.00 0.00 58.31 52.39 2k1s n LYS 65 Cb 0.85 -2.05 -0.16 0.00 -1.84 0.00 0.00 35.03 31.82 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 -2.36 1.95 -0.09 -0.18 -4.23 -1.26 -0.81 115.64 108.66 2k1s s THR 66 Ca 0.51 -1.01 -0.23 0.00 -1.18 0.00 0.00 61.69 59.79 2k1s s THR 66 Cb 0.37 -1.65 -0.03 0.00 1.34 0.00 0.00 72.50 72.52 2k1s s THR 66 CO 0.19 0.54 0.68 0.00 -0.54 0.00 0.00 174.62 175.49 2k1s s ALA 67 N -0.10 3.38 -0.66 3.99 0.00 0.15 -4.86 121.76 123.65 2k1s s ALA 67 Ca -0.04 0.06 -0.21 0.00 0.00 0.00 0.00 51.96 51.76 2k1s s ALA 67 Cb -0.14 -2.94 0.08 0.00 0.00 0.00 0.00 23.12 20.13 2k1s s ALA 67 CO 0.04 -0.17 0.91 0.08 0.00 0.00 0.00 175.76 176.62 2k1s s VAL 68 N 0.97 4.49 -0.67 0.00 1.01 -0.49 -1.25 120.40 124.46 2k1s s VAL 68 Ca 0.35 -0.64 -0.21 0.00 0.00 0.00 0.00 61.98 61.49 2k1s s VAL 68 Cb -0.17 -4.64 0.09 0.00 0.00 0.00 0.00 36.38 31.66 2k1s s VAL 68 CO 0.16 -1.37 0.89 0.20 0.00 0.00 0.00 175.10 174.98 2k1s s ASN 69 N 3.66 6.24 -0.45 3.32 0.01 -0.08 0.46 114.94 128.10 2k1s s ASN 69 Ca 0.20 -1.31 -0.17 0.00 -0.71 0.00 0.00 52.86 50.87 2k1s s ASN 69 Cb -0.18 -2.37 0.04 0.00 0.41 0.00 0.00 41.25 39.15 2k1s s ASN 69 CO 0.07 -1.27 0.46 0.54 -1.51 0.00 0.00 177.10 175.40 2k1s s VAL 70 N 3.34 5.09 -0.14 1.60 0.11 0.18 -0.01 120.40 130.57 2k1s s VAL 70 Ca 0.20 -0.59 -0.01 0.00 -2.93 0.00 0.00 61.98 58.65 2k1s s VAL 70 Cb -0.18 -4.11 -0.01 0.00 -1.53 0.00 0.00 36.38 30.54 2k1s s VAL 70 CO 0.06 -0.54 -0.12 -0.63 -3.33 0.00 0.00 175.10 170.54 2k1s s ILE 71 N 2.09 3.11 -0.17 7.04 1.01 -0.62 -0.86 121.20 132.81 2k1s s ILE 71 Ca 0.10 -0.63 -0.07 0.00 0.00 0.00 0.00 60.65 60.05 2k1s s ILE 71 Cb -0.20 -2.32 -0.04 0.00 0.01 0.00 0.00 42.46 39.91 2k1s s ILE 71 CO 0.11 0.51 0.08 -0.83 0.00 0.00 0.00 174.94 174.81 2k1s s GLY 72 N 0.50 1.95 0.22 6.18 0.00 0.19 -0.79 107.32 115.56 2k1s s GLY 72 Ca -0.08 -0.73 0.11 0.00 0.00 0.00 0.00 44.72 44.02 2k1s s GLY 72 CO 0.04 -0.03 -0.21 -0.19 0.00 0.00 0.00 173.10 172.71 2k1s s TYR 73 N 0.12 2.18 0.15 1.90 2.02 0.11 -1.93 117.35 121.90 2k1s s TYR 73 Ca 0.06 -0.38 0.02 0.00 -0.37 0.00 0.00 57.07 56.39 2k1s s TYR 73 Cb -0.12 -1.02 -0.01 0.00 -0.40 0.00 0.00 41.96 40.41 2k1s s TYR 73 CO 0.00 0.54 0.16 0.25 -1.57 0.00 0.00 175.55 174.94 2k1s n THR 74 N -0.09 0.00 -1.98 -0.71 -2.24 0.74 -1.61 114.28 108.39 2k1s n THR 74 Ca -0.10 -0.96 0.00 0.00 -2.27 0.00 0.00 64.05 60.73 2k1s n THR 74 Cb 0.58 0.51 0.00 0.00 -2.10 0.00 0.00 70.33 69.32 2k1s n THR 74 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 2k1s n ASP 75 N -2.23 0.36 -1.21 3.42 5.75 -1.26 -3.87 116.55 117.51 2k1s n ASP 75 Ca 0.02 0.00 0.10 0.00 -0.01 0.00 0.00 54.79 54.90 2k1s n ASP 75 Cb 0.26 0.00 0.29 0.00 -1.03 0.00 0.00 41.12 40.64 2k1s n ASP 75 CO 0.00 0.00 0.00 -0.24 -0.11 0.00 0.00 177.20 176.85 2k1s n SER 76 N 0.00 3.78 -4.68 -1.12 2.88 -1.21 -4.35 113.62 108.91 2k1s n SER 76 Ca 0.00 -2.03 -0.39 0.00 -1.33 0.00 0.00 58.87 55.12 2k1s n SER 76 Cb 0.00 -0.44 -0.06 0.00 -0.75 0.00 0.00 64.21 62.96 2k1s n SER 76 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 2k1s s THR 77 N -1.06 5.10 0.00 2.46 2.01 -1.26 -4.93 115.64 117.96 2k1s s THR 77 Ca 0.44 1.06 0.00 0.00 0.31 0.00 0.00 61.69 63.50 2k1s s THR 77 Cb 0.23 -3.88 0.00 0.00 0.01 0.00 0.00 72.50 68.86 2k1s s THR 77 CO 0.29 0.21 0.00 0.61 -0.69 0.00 0.00 174.62 175.04 2k1s n GLY 78 N 3.61 -0.53 3.94 4.40 0.00 -1.26 -4.94 105.19 110.40 2k1s n GLY 78 Ca -0.04 -2.14 -0.27 0.00 0.00 0.00 0.00 46.02 43.56 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 1.82 0.31 -0.02 0.00 -1.26 -5.01 107.32 103.16 2k1s s GLY 79 Ca 0.00 -0.96 0.03 0.00 0.00 0.00 0.00 44.72 43.80 2k1s s GLY 79 CO 0.00 -0.95 1.80 1.12 0.00 0.00 0.00 173.10 175.07 2k1s h HIS 80 N 2.31 0.54 0.43 1.90 2.07 -1.98 -2.06 115.15 118.36 2k1s h HIS 80 Ca -0.48 -0.08 -0.02 0.00 -2.85 0.00 0.00 60.37 56.94 2k1s h HIS 80 Cb 1.19 -0.14 0.00 0.00 2.57 0.00 0.00 27.41 31.03 2k1s h HIS 80 CO 0.55 0.61 -0.21 -0.44 -3.07 0.00 0.00 177.93 175.38 2k1s h ASP 81 N 0.46 -0.49 -0.34 3.10 5.19 -1.99 -1.33 116.42 121.01 2k1s h ASP 81 Ca 0.09 0.01 0.04 0.00 -0.62 0.00 0.00 57.03 56.54 2k1s h ASP 81 Cb 0.50 0.13 -0.04 0.00 0.18 0.00 0.00 39.33 40.10 2k1s h ASP 81 CO 0.03 -0.34 0.13 -0.07 -3.12 0.00 0.00 179.24 175.87 2k1s h LEU 82 N -0.60 0.15 -1.10 1.55 3.38 -1.93 -0.25 115.31 116.52 2k1s h LEU 82 Ca -0.06 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 2k1s h LEU 82 Cb 0.45 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.19 2k1s h LEU 82 CO 0.10 0.12 0.31 0.78 0.09 0.00 0.00 178.44 179.84 2k1s h ASN 83 N 0.28 0.85 0.26 -0.43 2.35 -1.29 -0.79 115.58 116.82 2k1s h ASN 83 Ca 0.15 -0.09 -0.01 0.00 -0.55 0.00 0.00 56.30 55.80 2k1s h ASN 83 Cb 0.12 -0.22 0.00 0.00 0.05 0.00 0.00 38.32 38.27 2k1s h ASN 83 CO -0.15 0.73 -0.12 0.24 -1.65 0.00 0.00 177.43 176.48 2k1s h MET 84 N 0.94 -0.33 -0.60 0.81 2.86 -0.64 -2.66 114.93 115.30 2k1s h MET 84 Ca 0.23 0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.87 2k1s h MET 84 Cb 0.11 0.08 -0.03 0.00 0.06 0.00 0.00 31.60 31.81 2k1s h MET 84 CO -0.03 0.02 0.27 0.07 1.06 0.00 0.00 176.91 178.30 2k1s h ARG 85 N -0.91 0.85 -0.16 1.72 0.11 -1.01 0.10 114.38 115.09 2k1s h ARG 85 Ca -0.04 -0.12 -0.03 0.00 0.10 0.00 0.00 59.98 59.90 2k1s h ARG 85 Cb 0.50 -0.16 -0.01 0.00 1.11 0.00 0.00 29.97 31.42 2k1s h ARG 85 CO 0.06 0.67 -0.02 1.25 0.10 0.00 0.00 179.97 182.04 2k1s h LEU 86 N 0.85 0.29 -0.89 0.08 5.85 -1.23 -1.49 115.31 118.77 2k1s h LEU 86 Ca 0.21 -0.34 -0.11 0.00 0.84 0.00 0.00 57.88 58.48 2k1s h LEU 86 Cb 0.11 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 2k1s h LEU 86 CO -0.02 0.55 -0.38 0.28 -0.34 0.00 0.00 178.44 178.53 2k1s h SER 87 N 0.02 0.37 -0.21 1.25 0.02 -1.17 -1.90 113.55 111.92 2k1s h SER 87 Ca 0.04 -0.15 -0.03 0.00 -0.84 0.00 0.00 61.79 60.82 2k1s h SER 87 Cb 0.42 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 62.85 2k1s h SER 87 CO 0.01 0.71 0.02 -0.61 -1.14 0.00 0.00 176.83 175.83 2k1s h GLN 88 N 0.30 0.36 0.00 3.45 -0.00 -0.88 -2.53 115.11 115.81 2k1s h GLN 88 Ca 0.03 -0.10 -0.04 0.00 -0.00 0.00 0.00 58.65 58.54 2k1s h GLN 88 Cb 0.80 -0.04 -0.01 0.00 0.00 0.00 0.00 27.48 28.24 2k1s h GLN 88 CO 0.06 0.52 -0.18 1.96 0.00 0.00 0.00 178.83 181.20 2k1s h GLN 89 N 0.15 0.00 -0.05 1.69 4.20 -1.12 -0.45 115.11 119.52 2k1s h GLN 89 Ca 0.06 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.77 2k1s h GLN 89 Cb 0.34 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.12 2k1s h GLN 89 CO 0.01 0.18 0.02 0.00 -0.67 0.00 0.00 178.83 178.37 2k1s h ARG 90 N 0.00 0.08 -0.64 1.46 3.08 -1.04 0.08 114.38 117.39 2k1s h ARG 90 Ca -0.00 -0.01 -0.06 0.00 0.07 0.00 0.00 59.98 59.97 2k1s h ARG 90 Cb 0.49 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.50 2k1s h ARG 90 CO 0.02 0.21 0.17 0.00 -1.07 0.00 0.00 179.97 179.30 2k1s h ALA 91 N 0.87 0.85 -0.55 0.04 0.00 -0.98 -2.28 119.26 117.21 2k1s h ALA 91 Ca 0.02 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.67 2k1s h ALA 91 Cb 0.16 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2k1s h ALA 91 CO -0.00 0.55 0.21 0.22 0.00 0.00 0.00 179.25 180.23 2k1s h ASP 92 N 0.95 0.77 -0.35 0.00 3.58 -1.00 -0.86 116.42 119.50 2k1s h ASP 92 Ca 0.20 -0.18 -0.10 0.00 0.42 0.00 0.00 57.03 57.38 2k1s h ASP 92 Cb 0.34 -0.20 -0.01 0.00 1.72 0.00 0.00 39.33 41.18 2k1s h ASP 92 CO -0.00 0.74 -0.18 0.77 -2.88 0.00 0.00 179.24 177.69 2k1s h SER 93 N 0.76 0.76 -0.35 2.28 4.64 -0.85 0.18 113.55 120.96 2k1s h SER 93 Ca 0.18 -0.41 -0.00 0.00 -0.47 0.00 0.00 61.79 61.09 2k1s h SER 93 Cb 0.22 -0.21 -0.02 0.00 -0.31 0.00 0.00 62.40 62.08 2k1s h SER 93 CO -0.01 1.00 0.21 0.58 -0.87 0.00 0.00 176.83 177.74 2k1s h VAL 94 N 0.52 1.12 -0.15 0.95 2.07 -1.33 -0.03 116.25 119.41 2k1s h VAL 94 Ca 0.08 -0.29 0.01 0.00 0.82 0.00 0.00 66.70 67.31 2k1s h VAL 94 Cb 0.72 0.68 -0.01 0.00 -1.52 0.00 0.00 31.29 31.16 2k1s h VAL 94 CO 0.05 0.12 0.09 0.00 0.02 0.00 0.00 177.57 177.85 2k1s h ALA 95 N 1.08 0.19 -0.92 1.67 0.00 -0.99 -1.83 119.26 118.46 2k1s h ALA 95 Ca 0.13 -0.00 0.04 0.00 0.00 0.00 0.00 54.91 55.07 2k1s h ALA 95 Cb 0.02 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.71 2k1s h ALA 95 CO -0.02 -0.34 0.60 1.03 0.00 0.00 0.00 179.25 180.51 2k1s h SER 96 N 0.18 0.98 -0.20 0.00 0.87 -0.40 0.83 113.55 115.82 2k1s h SER 96 Ca 0.06 -0.01 0.01 0.00 -1.23 0.00 0.00 61.79 60.62 2k1s h SER 96 Cb -0.00 -0.22 -0.02 0.00 -0.44 0.00 0.00 62.40 61.72 2k1s h SER 96 CO -0.03 0.67 0.10 0.00 -0.53 0.00 0.00 176.83 177.04 2k1s h ALA 97 N 1.47 0.24 -0.70 6.23 0.00 -0.58 -1.69 119.26 124.22 2k1s h ALA 97 Ca 0.37 0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.23 2k1s h ALA 97 Cb 0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 2k1s h ALA 97 CO -0.12 -0.31 0.22 -0.07 0.00 0.00 0.00 179.25 178.97 2k1s h LEU 98 N 0.22 1.02 -2.22 0.00 3.38 -0.45 -1.69 115.31 115.57 2k1s h LEU 98 Ca 0.08 -0.21 -0.01 0.00 0.09 0.00 0.00 57.88 57.83 2k1s h LEU 98 Cb 0.02 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.50 2k1s h LEU 98 CO -0.06 0.96 -0.05 0.40 0.09 0.00 0.00 178.44 179.79 2k1s h ILE 99 N 1.03 0.62 -0.35 1.22 2.04 -0.59 -1.65 117.51 119.82 2k1s h ILE 99 Ca 0.23 -0.20 -0.02 0.00 1.00 0.00 0.00 64.86 65.87 2k1s h ILE 99 Cb 0.30 1.12 -0.02 0.00 -0.74 0.00 0.00 36.82 37.49 2k1s h ILE 99 CO -0.01 0.05 0.12 0.74 0.00 0.00 0.00 178.15 179.05 2k1s h THR 100 N 0.00 1.15 -0.00 -0.27 2.02 -0.36 -1.64 112.91 113.81 2k1s h THR 100 Ca -0.00 -0.50 0.00 0.00 0.77 0.00 0.00 66.41 66.68 2k1s h THR 100 Cb 0.12 0.76 0.00 0.00 -1.74 0.00 0.00 68.15 67.29 2k1s h THR 100 CO 0.01 0.19 -0.32 0.00 0.37 0.00 0.00 175.52 175.76 2k1s n GLN 101 N -4.37 0.52 0.00 6.66 3.00 -0.65 -4.91 117.38 117.62 2k1s n GLN 101 Ca 0.02 -0.29 0.00 0.00 -0.01 0.00 0.00 57.00 56.72 2k1s n GLN 101 Cb 0.16 -1.49 0.00 0.00 0.00 0.00 0.00 30.24 28.90 2k1s n GLN 101 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 2k1s n GLY 102 N 1.39 1.37 3.74 1.08 0.00 -0.62 -5.06 105.19 107.09 2k1s n GLY 102 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.00 3.46 0.16 1.61 1.01 -1.00 -4.95 120.40 118.70 2k1s s VAL 103 Ca 0.00 1.21 -0.32 0.00 0.00 0.00 0.00 61.98 62.87 2k1s s VAL 103 Cb 0.00 -3.77 -0.10 0.00 0.00 0.00 0.00 36.38 32.51 2k1s s VAL 103 CO 0.00 0.18 1.62 -1.81 0.00 0.00 0.00 175.10 175.09 2k1s s ASP 104 N 0.27 6.54 0.42 3.32 1.01 -1.26 -4.08 116.67 122.88 2k1s s ASP 104 Ca 0.55 2.67 0.12 0.00 0.71 0.00 0.00 52.55 56.59 2k1s s ASP 104 Cb -0.34 -2.59 0.89 0.00 1.01 0.00 0.00 42.92 41.89 2k1s s ASP 104 CO 0.37 -0.87 1.95 0.00 0.21 0.00 0.00 175.17 176.83 2k1s h ALA 105 N 6.99 1.60 -0.00 5.23 0.00 -1.93 -1.38 119.26 129.77 2k1s h ALA 105 Ca -0.43 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.30 2k1s h ALA 105 Cb 1.20 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.94 2k1s h ALA 105 CO 0.93 0.29 -0.01 0.43 0.00 0.00 0.00 179.25 180.89 2k1s n SER 106 N -4.30 0.15 -0.53 0.00 7.64 -1.26 -2.81 113.62 112.51 2k1s n SER 106 Ca -0.02 -0.83 0.08 0.00 1.01 0.00 0.00 58.87 59.12 2k1s n SER 106 Cb 0.26 -0.07 0.04 0.00 -1.01 0.00 0.00 64.21 63.43 2k1s n SER 106 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 2k1s n ARG 107 N -0.97 1.51 -4.39 1.43 0.63 -0.53 -4.91 116.66 109.43 2k1s n ARG 107 Ca 0.21 -1.19 -0.34 0.00 -0.92 0.00 0.00 57.85 55.61 2k1s n ARG 107 Cb 0.17 -1.30 -0.14 0.00 0.45 0.00 0.00 32.46 31.64 2k1s n ARG 107 CO 0.00 0.00 0.00 0.42 -2.51 0.00 0.00 177.63 175.54 2k1s s ILE 108 N -1.64 3.28 -0.37 5.15 1.01 -1.12 -1.39 121.20 126.11 2k1s s ILE 108 Ca 0.17 -0.56 -0.12 0.00 0.00 0.00 0.00 60.65 60.14 2k1s s ILE 108 Cb 0.14 -2.43 0.01 0.00 0.01 0.00 0.00 42.46 40.19 2k1s s ILE 108 CO 0.30 0.49 0.23 -0.60 0.00 0.00 0.00 174.94 175.35 2k1s s ARG 109 N 0.76 3.06 -0.33 2.79 6.06 0.17 -4.95 118.95 126.52 2k1s s ARG 109 Ca -0.04 -0.93 -0.19 0.00 -2.50 0.00 0.00 55.73 52.07 2k1s s ARG 109 Cb -0.15 -3.78 -0.01 0.00 0.06 0.00 0.00 34.95 31.08 2k1s s ARG 109 CO 0.02 -0.62 0.54 0.95 -2.50 0.00 0.00 175.30 173.68 2k1s s THR 110 N 1.62 5.00 -0.15 4.11 -4.23 -1.26 -0.64 115.64 120.09 2k1s s THR 110 Ca 0.04 0.55 0.01 0.00 -1.18 0.00 0.00 61.69 61.11 2k1s s THR 110 Cb -0.18 -3.95 0.02 0.00 1.34 0.00 0.00 72.50 69.72 2k1s s THR 110 CO 0.08 -0.15 -0.17 -1.58 -0.54 0.00 0.00 174.62 172.26 2k1s s GLN 111 N 2.44 2.56 -0.71 3.99 2.00 -0.04 -5.00 119.66 124.90 2k1s s GLN 111 Ca 0.21 -0.66 -0.02 0.00 -2.00 0.00 0.00 55.36 52.88 2k1s s GLN 111 Cb -0.15 -2.25 0.18 0.00 0.80 0.00 0.00 33.01 31.59 2k1s s GLN 111 CO 0.12 -0.19 0.55 0.20 -0.50 0.00 0.00 175.29 175.47 2k1s s GLY 112 N 1.32 2.71 0.02 2.59 0.00 -1.26 -0.64 107.32 112.06 2k1s s GLY 112 Ca 0.03 -3.48 0.03 0.00 0.00 0.00 0.00 44.72 41.29 2k1s s GLY 112 CO -0.10 1.13 0.91 1.41 0.00 0.00 0.00 173.10 176.46 2k1s h LEU 113 N 6.62 0.21 0.00 0.66 3.38 -1.84 -3.44 115.31 120.90 2k1s h LEU 113 Ca 0.05 -0.30 0.00 0.00 0.09 0.00 0.00 57.88 57.72 2k1s h LEU 113 Cb 0.90 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.58 2k1s h LEU 113 CO 0.75 1.25 0.00 0.61 0.09 0.00 0.00 178.44 181.15 2k1s n GLY 114 N 1.57 2.11 1.35 0.83 0.00 -0.81 -3.88 105.19 106.35 2k1s n GLY 114 Ca -0.13 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.49 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 12.51 0.82 -4.12 1.61 -0.04 -1.25 -0.19 135.00 144.33 2k1s n PRO 115 Ca 0.00 0.00 -0.29 0.00 -0.04 0.00 0.00 63.50 63.17 2k1s n PRO 115 Cb 0.00 -1.09 -0.07 0.00 -0.04 0.00 0.00 33.50 32.30 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 0.29 3.36 -0.73 0.55 0.00 -1.25 -4.72 121.76 119.25 2k1s s ALA 116 Ca 0.00 -1.17 -0.02 0.00 0.00 0.00 0.00 51.96 50.77 2k1s s ALA 116 Cb 0.00 -1.21 0.00 0.00 0.00 0.00 0.00 23.12 21.91 2k1s s ALA 116 CO 0.00 0.63 0.67 0.09 0.00 0.00 0.00 175.76 177.15 2k1s n ASN 117 N 0.26 -7.02 -4.69 0.00 3.02 -1.26 -4.81 115.26 100.76 2k1s n ASN 117 Ca -0.10 -0.25 -0.42 0.00 -0.03 0.00 0.00 54.58 53.78 2k1s n ASN 117 Cb 0.53 -4.32 -0.03 0.00 -0.61 0.00 0.00 39.78 35.35 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 -3.44 4.27 0.11 3.52 0.02 -1.26 -4.89 135.00 133.32 2k1s s PRO 118 Ca 0.03 2.07 0.22 0.00 0.02 0.00 0.00 61.00 63.34 2k1s s PRO 118 Cb -0.01 -3.50 -0.07 0.00 0.02 0.00 0.00 34.50 30.94 2k1s s PRO 118 CO 0.79 -0.58 0.90 1.51 -0.33 0.00 0.00 177.00 179.29 2k1s n ILE 119 N 4.52 0.35 -4.11 2.83 3.06 -1.26 -4.97 119.36 119.78 2k1s n ILE 119 Ca 0.13 -0.46 -0.13 0.00 -2.50 0.00 0.00 62.75 59.78 2k1s n ILE 119 Cb 0.43 -0.13 -0.06 0.00 0.54 0.00 0.00 39.64 40.42 2k1s n ILE 119 CO 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 176.55 174.05 2k1s s ALA 120 N -3.37 0.73 0.32 1.51 0.00 -1.26 -5.02 121.76 114.68 2k1s s ALA 120 Ca -0.01 -1.47 -0.29 0.00 0.00 0.00 0.00 51.96 50.19 2k1s s ALA 120 Cb 0.12 1.21 -0.12 0.00 0.00 0.00 0.00 23.12 24.32 2k1s s ALA 120 CO 0.82 -0.76 1.30 0.45 0.00 0.00 0.00 175.76 177.58 2k1s n SER 121 N -1.01 2.74 -0.04 0.00 2.88 -1.26 -4.87 113.62 112.06 2k1s n SER 121 Ca 0.01 1.20 0.15 0.00 -1.33 0.00 0.00 58.87 58.90 2k1s n SER 121 Cb 0.62 -1.47 0.78 0.00 -0.75 0.00 0.00 64.21 63.40 2k1s n SER 121 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 2k1s n ASN 122 N 1.01 0.14 0.00 -3.46 4.13 -1.26 -3.55 115.26 112.28 2k1s n ASN 122 Ca 0.06 -0.55 0.00 0.00 1.68 0.00 0.00 54.58 55.77 2k1s n ASN 122 Cb 0.35 -0.14 0.00 0.00 -1.54 0.00 0.00 39.78 38.45 2k1s n ASN 122 CO 0.00 0.00 0.00 -1.54 0.28 0.00 0.00 177.26 176.00 2k1s n SER 123 N -1.08 1.12 -4.84 6.41 3.41 -1.26 -3.36 113.62 114.03 2k1s n SER 123 Ca 0.18 -1.46 -0.25 0.00 -0.26 0.00 0.00 58.87 57.07 2k1s n SER 123 Cb 0.21 0.00 -0.05 0.00 -0.26 0.00 0.00 64.21 64.11 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 -0.46 4.70 0.07 6.66 -4.23 -1.23 -4.98 115.64 116.16 2k1s s THR 124 Ca 0.00 -1.04 -0.25 0.00 -1.18 0.00 0.00 61.69 59.22 2k1s s THR 124 Cb 0.00 -3.43 -0.16 0.00 1.34 0.00 0.00 72.50 70.25 2k1s s THR 124 CO 0.00 -0.15 1.63 0.00 -0.54 0.00 0.00 174.62 175.56 2k1s h ALA 125 N 2.16 -0.18 -0.02 3.99 0.00 -1.97 0.35 119.26 123.59 2k1s h ALA 125 Ca -0.48 -0.08 -0.13 0.00 0.00 0.00 0.00 54.91 54.22 2k1s h ALA 125 Cb 1.21 0.07 -0.02 0.00 0.00 0.00 0.00 17.79 19.05 2k1s h ALA 125 CO 0.64 -0.56 -0.58 1.05 0.00 0.00 0.00 179.25 179.80 2k1s h GLU 126 N -0.27 0.07 -0.08 0.00 9.09 -1.96 -1.97 114.58 119.47 2k1s h GLU 126 Ca -0.02 -0.04 0.01 0.00 0.05 0.00 0.00 59.36 59.36 2k1s h GLU 126 Cb 0.21 0.01 -0.01 0.00 -1.65 0.00 0.00 28.75 27.31 2k1s h GLU 126 CO 0.03 0.63 0.01 0.78 0.05 0.00 0.00 179.01 180.51 2k1s h GLY 127 N 1.66 0.08 0.72 1.06 0.00 -1.63 0.66 103.07 105.62 2k1s h GLY 127 Ca -0.01 -0.00 0.03 0.00 0.00 0.00 0.00 47.33 47.35 2k1s h GLY 127 CO 0.08 0.00 0.06 0.50 0.00 0.00 0.00 176.54 177.19 2k1s h LYS 128 N 0.05 0.17 -1.00 4.80 1.57 -0.18 0.30 116.57 122.26 2k1s h LYS 128 Ca 0.03 -0.01 0.04 0.00 -1.87 0.00 0.00 60.65 58.84 2k1s h LYS 128 Cb 0.03 -0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.24 2k1s h LYS 128 CO -0.05 0.11 0.66 0.00 -0.57 0.00 0.00 179.45 179.60 2k1s h ALA 129 N 1.19 1.35 0.00 3.86 0.00 -1.01 0.69 119.26 125.34 2k1s h ALA 129 Ca 0.12 -0.04 -0.22 0.00 0.00 0.00 0.00 54.91 54.77 2k1s h ALA 129 Cb 0.11 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 17.52 2k1s h ALA 129 CO -0.15 0.54 -1.13 1.96 0.00 0.00 0.00 179.25 180.47 2k1s h GLN 130 N 1.26 0.00 -0.04 0.00 4.20 -0.54 -3.31 115.11 116.68 2k1s h GLN 130 Ca 0.40 0.00 -0.22 0.00 0.06 0.00 0.00 58.65 58.89 2k1s h GLN 130 Cb 0.03 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.81 2k1s h GLN 130 CO -0.13 0.82 -0.88 -0.91 -0.67 0.00 0.00 178.83 177.06 2k1s h ASN 131 N 0.00 0.64 -0.78 1.46 2.35 0.05 -3.39 115.58 115.91 2k1s h ASN 131 Ca -0.08 -0.47 -0.36 0.00 -0.55 0.00 0.00 56.30 54.84 2k1s h ASN 131 Cb 1.79 -0.19 -0.06 0.00 0.05 0.00 0.00 38.32 39.90 2k1s h ASN 131 CO 0.11 1.26 0.92 -0.13 -1.65 0.00 0.00 177.43 177.94 2k1s s ARG 132 N -3.44 2.77 0.18 0.81 0.52 0.19 -2.95 118.95 117.04 2k1s s ARG 132 Ca -0.07 -0.52 -0.04 0.00 -0.52 0.00 0.00 55.73 54.57 2k1s s ARG 132 Cb 0.09 -5.14 -0.03 0.00 0.52 0.00 0.00 34.95 30.39 2k1s s ARG 132 CO 0.87 -3.17 0.19 -0.98 0.02 0.00 0.00 175.30 172.23 2k1s s ARG 133 N 6.55 1.18 -0.07 3.54 1.70 -0.63 -3.85 118.95 127.36 2k1s s ARG 133 Ca 0.65 -1.45 -0.02 0.00 -0.47 0.00 0.00 55.73 54.44 2k1s s ARG 133 Cb -0.05 0.31 0.03 0.00 -0.57 0.00 0.00 34.95 34.67 2k1s s ARG 133 CO -0.02 -0.40 0.03 0.08 -1.08 0.00 0.00 175.30 173.91 2k1s s VAL 134 N -4.08 0.18 -0.16 4.99 1.01 -0.82 0.04 120.40 121.57 2k1s s VAL 134 Ca 0.29 0.20 -0.02 0.00 0.00 0.00 0.00 61.98 62.45 2k1s s VAL 134 Cb 0.05 -0.41 -0.02 0.00 0.00 0.00 0.00 36.38 36.00 2k1s s VAL 134 CO 0.07 0.19 -0.08 -1.61 0.00 0.00 0.00 175.10 173.67 2k1s s GLU 135 N 2.05 3.46 -0.69 2.72 2.02 0.03 -0.74 118.70 127.55 2k1s s GLU 135 Ca 0.05 -0.62 -0.19 0.00 0.02 0.00 0.00 54.97 54.22 2k1s s GLU 135 Cb -0.12 -2.81 0.11 0.00 0.10 0.00 0.00 34.13 31.41 2k1s s GLU 135 CO -0.05 0.11 0.83 0.42 0.02 0.00 0.00 175.26 176.60 2k1s s ILE 136 N 0.66 4.80 -0.52 -1.63 -1.09 0.12 -1.59 121.20 121.95 2k1s s ILE 136 Ca -0.04 -1.15 -0.19 0.00 -2.23 0.00 0.00 60.65 57.04 2k1s s ILE 136 Cb -0.15 -4.58 0.06 0.00 -1.58 0.00 0.00 42.46 36.22 2k1s s ILE 136 CO 0.02 -1.25 0.63 -0.89 -1.23 0.00 0.00 174.94 172.23 2k1s s THR 137 N 2.66 4.87 -0.44 2.92 2.01 0.99 -0.13 115.64 128.52 2k1s s THR 137 Ca 0.18 -0.57 -0.27 0.00 0.31 0.00 0.00 61.69 61.34 2k1s s THR 137 Cb -0.18 -4.33 0.03 0.00 0.01 0.00 0.00 72.50 68.03 2k1s s THR 137 CO 0.02 -0.85 1.01 -0.76 -0.69 0.00 0.00 174.62 173.35 2k1s s LEU 138 N 2.63 3.88 -0.15 4.42 1.43 0.66 -0.91 118.68 130.64 2k1s s LEU 138 Ca 0.14 0.37 -0.05 0.00 -1.03 0.00 0.00 54.13 53.57 2k1s s LEU 138 Cb -0.20 -3.35 -0.03 0.00 0.03 0.00 0.00 46.19 42.64 2k1s s LEU 138 CO 0.11 -1.07 0.02 -0.44 0.23 0.00 0.00 176.35 175.19 2k1s s SER 139 N 2.22 5.30 0.12 2.29 0.01 -0.38 -1.32 113.70 121.94 2k1s s SER 139 Ca 0.41 0.05 -0.31 0.00 1.31 0.00 0.00 55.95 57.41 2k1s s SER 139 Cb -0.10 -1.79 -0.10 0.00 0.21 0.00 0.00 66.02 64.25 2k1s s SER 139 CO 0.26 0.23 1.71 -2.84 0.41 0.00 0.00 173.24 173.01 2k1s s PRO 140 N -0.01 4.17 -0.65 12.44 0.02 -1.26 0.31 135.00 150.02 2k1s s PRO 140 Ca 0.04 2.46 -0.26 0.00 0.02 0.00 0.00 61.00 63.25 2k1s s PRO 140 Cb -0.13 -3.45 -0.02 0.00 0.02 0.00 0.00 34.50 30.92 2k1s s PRO 140 CO 0.02 -0.75 1.79 -0.51 -0.33 0.00 0.00 177.00 177.22 2k1s s LEU 141 N 2.23 3.27 1.02 -5.54 1.43 0.01 -4.84 118.68 116.24 2k1s s LEU 141 Ca 0.76 0.15 -0.13 0.00 -1.03 0.00 0.00 54.13 53.88 2k1s s LEU 141 Cb -0.44 -2.54 0.20 0.00 0.03 0.00 0.00 46.19 43.44 2k1s s LEU 141 CO 0.33 -2.33 1.10 -1.48 0.23 0.00 0.00 176.35 174.20 2k1s s LEU 142 N 8.71 1.51 -1.31 1.79 2.34 -1.26 -4.87 118.68 125.58 2k1s s LEU 142 Ca 0.63 1.12 -0.17 0.00 0.06 0.00 0.00 54.13 55.77 2k1s s LEU 142 Cb -0.11 -3.27 0.04 0.00 -0.56 0.00 0.00 46.19 42.28 2k1s s LEU 142 CO 0.18 -3.21 1.90 -0.62 -1.06 0.00 0.00 176.35 173.55 2k1s n GLU 143 N -4.22 2.90 -0.42 1.48 -0.58 -1.26 -4.44 120.64 114.10 2k1s n GLU 143 Ca 0.05 -2.96 0.09 0.00 -0.42 0.00 0.00 57.16 53.93 2k1s n GLU 143 Cb 0.58 -3.43 0.30 0.00 -0.57 0.00 0.00 31.44 28.31 2k1s n GLU 143 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 2k1s n HIS 144 N 8.20 1.05 -2.89 -0.32 -0.00 -1.26 -4.96 115.22 115.03 2k1s n HIS 144 Ca 0.50 -0.47 -0.31 0.00 -0.00 0.00 0.00 57.72 57.43 2k1s n HIS 144 Cb 0.44 -0.09 -0.04 0.00 -0.00 0.00 0.00 29.99 30.29 2k1s n HIS 144 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2k1s s HIS 145 N -1.42 3.43 -0.06 1.57 3.76 -1.26 -5.02 115.29 116.29 2k1s s HIS 145 Ca 0.44 1.16 -0.04 0.00 -0.15 0.00 0.00 55.06 56.47 2k1s s HIS 145 Cb 0.25 -2.52 -0.03 0.00 1.11 0.00 0.00 32.58 31.39 2k1s s HIS 145 CO 0.26 -0.07 -0.10 0.72 -0.85 0.00 0.00 174.74 174.69 2k1s n HIS 146 N -1.02 0.00 0.00 1.40 8.25 -1.20 -5.02 115.22 117.64 2k1s n HIS 146 Ca 0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.49 2k1s n HIS 146 Cb 0.54 -0.26 0.00 0.00 1.12 0.00 0.00 29.99 31.38 2k1s n HIS 146 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2k1s n HIS 147 N -3.45 0.00 1.06 4.41 8.25 -1.26 -4.91 115.22 119.32 2k1s n HIS 147 Ca -0.14 0.00 0.11 0.00 -0.26 0.00 0.00 57.72 57.44 2k1s n HIS 147 Cb 0.52 0.00 0.10 0.00 1.12 0.00 0.00 29.99 31.73 2k1s n HIS 147 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2k1s n HIS 148 N 0.00 0.00 -1.07 4.41 -0.00 -1.26 -5.25 115.22 112.06 2k1s n HIS 148 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2k1s n HIS 148 Cb 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 29.99 29.92 2k1s n HIS 148 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95