#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 -3.02 0.21 2.98 9.36 -1.26 -4.90 117.16 120.52 2k1s n TYR 2 Ca 0.00 0.46 0.11 0.00 3.32 0.00 0.00 57.90 61.79 2k1s n TYR 2 Cb 0.00 1.49 0.14 0.00 -0.63 0.00 0.00 39.34 40.34 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 -0.55 2.98 2.86 -2.01 -3.34 114.93 114.87 2k1s h MET 3 Ca 0.00 0.00 0.11 0.00 -2.06 0.00 0.00 59.70 57.75 2k1s h MET 3 Cb 0.00 0.00 -0.09 0.00 0.06 0.00 0.00 31.60 31.57 2k1s h MET 3 CO 0.00 0.08 -0.03 0.22 1.06 0.00 0.00 176.91 178.24 2k1s h ASP 4 N 0.00 -0.29 0.14 1.22 3.58 -1.99 0.26 116.42 119.35 2k1s h ASP 4 Ca -0.00 0.14 -0.08 0.00 0.42 0.00 0.00 57.03 57.51 2k1s h ASP 4 Cb 1.06 0.26 -0.01 0.00 1.72 0.00 0.00 39.33 42.35 2k1s h ASP 4 CO 0.01 -0.11 -0.29 1.62 -2.88 0.00 0.00 179.24 177.59 2k1s h VAL 5 N 0.09 1.26 -0.13 2.25 3.04 -1.95 -0.61 116.25 120.19 2k1s h VAL 5 Ca 0.28 -1.21 -0.22 0.00 -1.01 0.00 0.00 66.70 64.53 2k1s h VAL 5 Cb 0.43 1.48 0.01 0.00 -2.01 0.00 0.00 31.29 31.20 2k1s h VAL 5 CO -0.48 0.37 -0.80 1.56 -1.01 0.00 0.00 177.57 177.20 2k1s h GLN 6 N 0.22 0.76 -0.59 4.17 4.20 -1.39 -2.49 115.11 119.99 2k1s h GLN 6 Ca 0.03 -0.63 0.06 0.00 0.06 0.00 0.00 58.65 58.17 2k1s h GLN 6 Cb 0.63 0.14 -0.05 0.00 0.30 0.00 0.00 27.48 28.49 2k1s h GLN 6 CO 0.05 1.24 0.30 0.93 -0.67 0.00 0.00 178.83 180.67 2k1s h GLU 7 N 0.51 0.54 -0.19 1.46 5.08 -0.05 0.17 114.58 122.10 2k1s h GLU 7 Ca -0.06 -0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.29 2k1s h GLU 7 Cb 1.43 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 30.54 2k1s h GLU 7 CO 0.16 0.35 0.07 0.00 -1.00 0.00 0.00 179.01 178.59 2k1s h ALA 8 N 1.33 0.21 -0.19 3.43 0.00 -1.02 0.36 119.26 123.39 2k1s h ALA 8 Ca 0.27 0.02 -0.17 0.00 0.00 0.00 0.00 54.91 55.03 2k1s h ALA 8 Cb 0.21 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.00 2k1s h ALA 8 CO -0.20 -0.36 -0.59 0.87 0.00 0.00 0.00 179.25 178.97 2k1s h LYS 9 N 0.16 0.61 -0.25 0.00 1.57 -1.09 -1.23 116.57 116.34 2k1s h LYS 9 Ca 0.08 -0.41 -0.17 0.00 -1.87 0.00 0.00 60.65 58.28 2k1s h LYS 9 Cb 0.05 0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.42 2k1s h LYS 9 CO -0.08 1.02 -0.52 -0.07 -0.57 0.00 0.00 179.45 179.23 2k1s h LEU 10 N 0.46 0.89 -1.71 2.94 3.38 -0.48 -2.07 115.31 118.72 2k1s h LEU 10 Ca -0.00 -0.55 -0.04 0.00 0.09 0.00 0.00 57.88 57.39 2k1s h LEU 10 Cb 1.16 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 2k1s h LEU 10 CO 0.11 1.27 -0.17 -0.09 0.09 0.00 0.00 178.44 179.66 2k1s h ARG 11 N 0.55 0.00 -0.30 1.13 2.43 -0.22 0.47 114.38 118.44 2k1s h ARG 11 Ca 0.01 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 59.00 2k1s h ARG 11 Cb 1.13 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.68 2k1s h ARG 11 CO 0.12 0.17 -0.52 0.22 -1.51 0.00 0.00 179.97 178.45 2k1s h ASP 12 N 0.00 0.97 0.00 -3.80 3.58 -0.96 -3.31 116.42 112.90 2k1s h ASP 12 Ca -0.00 -0.51 -0.06 0.00 0.42 0.00 0.00 57.03 56.89 2k1s h ASP 12 Cb 0.32 -0.28 -0.01 0.00 1.72 0.00 0.00 39.33 41.08 2k1s h ASP 12 CO 0.02 1.31 -1.87 0.29 -2.88 0.00 0.00 179.24 176.11 2k1s n LYS 13 N -4.01 0.68 -0.49 0.28 5.02 -0.80 -4.49 118.16 114.35 2k1s n LYS 13 Ca -0.04 -0.13 0.08 0.00 -2.02 0.00 0.00 58.31 56.20 2k1s n LYS 13 Cb 0.61 -1.42 0.28 0.00 -0.02 0.00 0.00 35.03 34.48 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 -2.21 3.37 -2.87 1.97 2.81 0.16 -4.75 117.12 115.60 2k1s n MET 14 Ca -0.08 -2.72 -0.43 0.00 -1.81 0.00 0.00 57.70 52.66 2k1s n MET 14 Cb 0.57 -1.78 -0.03 0.00 -0.71 0.00 0.00 33.22 31.26 2k1s n MET 14 CO 0.00 0.00 0.00 -0.98 1.51 0.00 0.00 175.97 176.50 2k1s s ARG 15 N -2.17 3.41 0.00 0.03 1.70 -1.25 -3.71 118.95 116.97 2k1s s ARG 15 Ca 0.42 -1.35 0.00 0.00 -0.47 0.00 0.00 55.73 54.33 2k1s s ARG 15 Cb 0.30 -4.69 0.00 0.00 -0.57 0.00 0.00 34.95 29.99 2k1s s ARG 15 CO 0.15 -1.83 0.00 0.41 -1.08 0.00 0.00 175.30 172.95 2k1s n GLY 16 N 5.56 1.08 0.09 3.88 0.00 -1.26 -4.97 105.19 109.56 2k1s n GLY 16 Ca 0.14 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.05 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 -1.72 1.62 0.00 2.61 -2.24 -1.24 -4.98 114.28 108.33 2k1s n THR 17 Ca 0.00 -0.78 0.00 0.00 -2.27 0.00 0.00 64.05 61.00 2k1s n THR 17 Cb 0.00 -1.10 0.00 0.00 -2.10 0.00 0.00 70.33 67.13 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 1.65 1.22 3.58 3.38 0.00 -1.26 -4.99 105.19 108.77 2k1s n GLY 18 Ca -0.21 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.39 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 4.78 -0.45 1.61 1.01 -1.26 -4.48 120.40 119.60 2k1s s VAL 19 Ca 0.00 0.83 -0.22 0.00 0.00 0.00 0.00 61.98 62.59 2k1s s VAL 19 Cb 0.00 -4.17 0.03 0.00 0.00 0.00 0.00 36.38 32.24 2k1s s VAL 19 CO 0.00 -0.38 0.72 -0.44 0.00 0.00 0.00 175.10 175.00 2k1s s SER 20 N 1.81 6.36 -0.46 3.32 0.01 -0.59 -4.86 113.70 119.30 2k1s s SER 20 Ca 0.29 -0.25 -0.27 0.00 1.31 0.00 0.00 55.95 57.04 2k1s s SER 20 Cb -0.14 -2.36 0.03 0.00 0.21 0.00 0.00 66.02 63.77 2k1s s SER 20 CO 0.16 -0.87 1.03 -0.69 0.41 0.00 0.00 173.24 173.28 2k1s s VAL 21 N 3.09 4.36 -0.12 3.43 1.01 -1.26 -0.51 120.40 130.40 2k1s s VAL 21 Ca 0.26 1.03 -0.02 0.00 0.00 0.00 0.00 61.98 63.26 2k1s s VAL 21 Cb -0.13 -4.50 -0.03 0.00 0.00 0.00 0.00 36.38 31.72 2k1s s VAL 21 CO 0.21 -0.88 -0.07 -0.89 0.00 0.00 0.00 175.10 173.47 2k1s s THR 22 N 4.04 3.65 -0.18 3.92 2.01 0.81 -4.96 115.64 124.94 2k1s s THR 22 Ca 0.42 -0.46 -0.10 0.00 0.31 0.00 0.00 61.69 61.87 2k1s s THR 22 Cb -0.09 -2.55 -0.05 0.00 0.01 0.00 0.00 72.50 69.82 2k1s s THR 22 CO 0.28 0.53 0.14 -0.60 -0.69 0.00 0.00 174.62 174.28 2k1s s ARG 23 N 0.01 4.04 -0.28 4.92 6.06 -1.26 0.53 118.95 132.97 2k1s s ARG 23 Ca -0.01 -0.18 -0.03 0.00 -2.50 0.00 0.00 55.73 53.01 2k1s s ARG 23 Cb -0.14 -3.37 0.10 0.00 0.06 0.00 0.00 34.95 31.61 2k1s s ARG 23 CO 0.03 0.39 0.16 -1.12 -2.50 0.00 0.00 175.30 172.27 2k1s s SER 24 N 0.08 3.05 1.43 -2.12 0.01 -0.47 -4.97 113.70 110.71 2k1s s SER 24 Ca 0.10 -1.12 0.00 0.00 1.31 0.00 0.00 55.95 56.24 2k1s s SER 24 Cb -0.11 -0.16 0.00 0.00 0.21 0.00 0.00 66.02 65.96 2k1s s SER 24 CO -0.00 -0.42 0.00 0.61 0.41 0.00 0.00 173.24 173.83 2k1s n GLY 25 N 5.27 3.01 0.99 3.44 0.00 -1.26 -1.31 105.19 115.32 2k1s n GLY 25 Ca -0.05 -0.23 0.08 0.00 0.00 0.00 0.00 46.02 45.82 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 8.66 3.81 -4.78 1.61 8.00 -1.26 -4.97 116.55 127.63 2k1s n ASP 26 Ca 0.00 -2.56 -0.36 0.00 0.71 0.00 0.00 54.79 52.58 2k1s n ASP 26 Cb 0.00 -0.45 -0.07 0.00 -0.02 0.00 0.00 41.12 40.58 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 -1.37 6.33 -0.36 -2.24 0.02 -0.43 -4.63 114.94 112.26 2k1s s ASN 27 Ca 0.38 0.38 -0.12 0.00 -1.02 0.00 0.00 52.86 52.48 2k1s s ASN 27 Cb 0.27 -2.10 0.01 0.00 0.02 0.00 0.00 41.25 39.44 2k1s s ASN 27 CO 0.15 0.24 0.23 -0.63 0.02 0.00 0.00 177.10 177.11 2k1s s ILE 28 N -0.11 4.92 -0.51 0.60 1.01 -0.32 -1.36 121.20 125.43 2k1s s ILE 28 Ca 0.12 -0.58 -0.17 0.00 0.00 0.00 0.00 60.65 60.02 2k1s s ILE 28 Cb -0.12 -3.65 0.09 0.00 0.01 0.00 0.00 42.46 38.79 2k1s s ILE 28 CO 0.01 -0.15 0.51 -0.63 0.00 0.00 0.00 174.94 174.68 2k1s s ILE 29 N 1.64 5.10 -0.63 2.92 1.01 0.19 0.08 121.20 131.51 2k1s s ILE 29 Ca 0.04 -1.04 -0.25 0.00 0.00 0.00 0.00 60.65 59.40 2k1s s ILE 29 Cb -0.18 -4.26 0.04 0.00 0.01 0.00 0.00 42.46 38.07 2k1s s ILE 29 CO 0.08 -0.76 1.08 -0.76 0.00 0.00 0.00 174.94 174.58 2k1s s LEU 30 N 1.97 3.81 -0.56 2.97 1.43 0.16 -0.13 118.68 128.33 2k1s s LEU 30 Ca 0.07 -0.45 -0.21 0.00 -1.03 0.00 0.00 54.13 52.51 2k1s s LEU 30 Cb -0.25 -2.72 0.06 0.00 0.03 0.00 0.00 46.19 43.32 2k1s s LEU 30 CO 0.07 -1.49 0.78 0.21 0.23 0.00 0.00 176.35 176.16 2k1s s ASN 31 N 3.30 6.24 -0.30 2.29 3.84 0.33 -1.15 114.94 129.49 2k1s s ASN 31 Ca 0.32 -0.83 -0.07 0.00 0.21 0.00 0.00 52.86 52.49 2k1s s ASN 31 Cb -0.12 -2.36 0.01 0.00 -0.55 0.00 0.00 41.25 38.24 2k1s s ASN 31 CO 0.17 -1.11 0.08 -0.04 -2.79 0.00 0.00 177.10 173.41 2k1s s MET 32 N 3.26 3.01 0.53 0.43 -1.94 0.38 -1.54 119.30 123.43 2k1s s MET 32 Ca 0.20 -0.91 -0.21 0.00 -1.71 0.00 0.00 55.69 53.06 2k1s s MET 32 Cb -0.18 -3.39 -0.05 0.00 2.01 0.00 0.00 34.83 33.23 2k1s s MET 32 CO 0.13 -0.48 1.25 -1.25 -0.01 0.00 0.00 175.02 174.66 2k1s s PRO 33 N 1.48 3.28 0.37 2.03 0.04 -1.26 -0.15 135.00 140.79 2k1s s PRO 33 Ca 0.02 1.97 0.10 0.00 0.04 0.00 0.00 61.00 63.13 2k1s s PRO 33 Cb -0.18 -2.20 0.87 0.00 0.04 0.00 0.00 34.50 33.03 2k1s s PRO 33 CO 0.02 -1.00 1.89 -2.95 0.04 0.00 0.00 177.00 175.00 2k1s h ASN 34 N 1.47 0.59 -0.82 6.66 -1.07 -1.93 -2.11 115.58 118.37 2k1s h ASN 34 Ca -0.50 0.03 0.09 0.00 0.07 0.00 0.00 56.30 55.99 2k1s h ASN 34 Cb 1.28 -0.08 -0.06 0.00 -2.07 0.00 0.00 38.32 37.39 2k1s h ASN 34 CO 0.57 0.31 0.53 -1.13 0.07 0.00 0.00 177.43 177.79 2k1s h ASN 35 N 0.63 0.72 -0.44 6.14 -1.24 -1.83 0.21 115.58 119.77 2k1s h ASN 35 Ca 0.42 0.02 0.00 0.00 0.71 0.00 0.00 56.30 57.45 2k1s h ASN 35 Cb 0.72 -0.14 0.00 0.00 0.73 0.00 0.00 38.32 39.63 2k1s h ASN 35 CO -0.18 0.43 0.00 1.33 -1.29 0.00 0.00 177.43 177.73 2k1s n VAL 36 N -4.51 0.56 0.00 2.57 0.24 -0.80 -4.46 118.33 111.94 2k1s n VAL 36 Ca 0.13 -0.77 0.00 0.00 -2.04 0.00 0.00 64.34 61.66 2k1s n VAL 36 Cb 0.30 0.91 0.00 0.00 -1.47 0.00 0.00 33.84 33.57 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 1.51 0.00 -4.11 3.34 -1.04 -0.74 -3.50 114.28 109.73 2k1s n THR 37 Ca 0.20 0.00 -0.06 0.00 -2.04 0.00 0.00 64.05 62.16 2k1s n THR 37 Cb 0.61 -1.18 -0.01 0.00 -1.82 0.00 0.00 70.33 67.93 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 -2.82 0.07 -0.15 -1.42 3.72 0.65 -3.41 117.46 114.10 2k1s n PHE 38 Ca 0.00 -0.54 0.00 0.00 -0.05 0.00 0.00 57.45 56.86 2k1s n PHE 38 Cb 0.46 -0.02 0.00 0.00 -0.94 0.00 0.00 39.48 38.99 2k1s n PHE 38 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 2k1s n ASP 39 N -1.76 -0.00 0.11 4.37 5.75 -1.12 -4.40 116.55 119.49 2k1s n ASP 39 Ca -0.02 -0.15 -0.05 0.00 -0.01 0.00 0.00 54.79 54.56 2k1s n ASP 39 Cb 0.13 0.00 -0.03 0.00 -1.03 0.00 0.00 41.12 40.19 2k1s n ASP 39 CO 0.00 0.00 0.00 -1.28 -0.11 0.00 0.00 177.20 175.81 2k1s h SER 40 N -0.00 -0.36 0.00 -1.12 0.87 -1.95 -3.43 113.55 107.55 2k1s h SER 40 Ca 0.00 0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.58 2k1s h SER 40 Cb 0.00 0.11 0.00 0.00 -0.44 0.00 0.00 62.40 62.07 2k1s h SER 40 CO 0.00 -0.20 0.00 -1.20 -0.53 0.00 0.00 176.83 174.90 2k1s n SER 41 N -3.11 0.00 -0.25 6.23 7.64 -1.26 -4.80 113.62 118.06 2k1s n SER 41 Ca -0.04 -0.57 0.13 0.00 1.01 0.00 0.00 58.87 59.40 2k1s n SER 41 Cb 0.14 0.00 0.39 0.00 -1.01 0.00 0.00 64.21 63.73 2k1s n SER 41 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2k1s n SER 42 N -0.00 1.04 -2.86 6.43 2.88 -1.26 -4.94 113.62 114.91 2k1s n SER 42 Ca 0.00 -0.91 -0.21 0.00 -1.33 0.00 0.00 58.87 56.42 2k1s n SER 42 Cb 0.14 0.12 0.04 0.00 -0.75 0.00 0.00 64.21 63.76 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 -0.62 -0.92 -2.48 -1.46 0.00 -1.26 -4.96 120.51 108.81 2k1s n ALA 43 Ca 0.13 0.28 -0.41 0.00 0.00 0.00 0.00 53.44 53.43 2k1s n ALA 43 Cb 0.35 -3.75 -0.04 0.00 0.00 0.00 0.00 19.45 16.01 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 -3.15 4.69 -0.74 0.00 2.01 -1.26 -4.86 115.64 112.33 2k1s s THR 44 Ca 0.29 2.02 -0.26 0.00 0.31 0.00 0.00 61.69 64.05 2k1s s THR 44 Cb -0.13 -4.30 0.01 0.00 0.01 0.00 0.00 72.50 68.09 2k1s s THR 44 CO 0.36 0.25 1.58 -0.76 -0.69 0.00 0.00 174.62 175.36 2k1s s LEU 45 N 0.45 3.25 0.67 4.42 1.43 -1.26 -2.80 118.68 124.84 2k1s s LEU 45 Ca 0.48 -0.29 -0.13 0.00 -1.03 0.00 0.00 54.13 53.16 2k1s s LEU 45 Cb -0.22 -2.55 0.00 0.00 0.03 0.00 0.00 46.19 43.46 2k1s s LEU 45 CO 0.28 -2.10 1.08 -1.59 0.23 0.00 0.00 176.35 174.26 2k1s s LYS 46 N 6.27 2.83 0.21 1.70 -2.85 -1.22 -4.72 119.74 121.97 2k1s s LYS 46 Ca 0.52 1.23 -0.11 0.00 -1.00 0.00 0.00 55.97 56.61 2k1s s LYS 46 Cb -0.09 -1.97 0.30 0.00 -2.06 0.00 0.00 37.83 34.02 2k1s s LYS 46 CO 0.13 -1.20 1.66 -1.35 0.10 0.00 0.00 175.35 174.69 2k1s h PRO 47 N -0.24 0.12 -0.47 1.78 0.11 -1.93 0.20 132.00 131.57 2k1s h PRO 47 Ca -0.46 -0.01 -0.01 0.00 0.11 0.00 0.00 66.00 65.63 2k1s h PRO 47 Cb 1.23 -0.03 -0.02 0.00 0.11 0.00 0.00 31.00 32.29 2k1s h PRO 47 CO 0.55 0.08 0.24 0.00 -0.21 0.00 0.00 178.00 178.66 2k1s h ALA 48 N 1.56 0.60 -0.30 -0.75 0.00 -1.92 -0.47 119.26 117.98 2k1s h ALA 48 Ca 0.33 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 2k1s h ALA 48 Cb 0.53 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 2k1s h ALA 48 CO -0.52 0.14 0.05 0.78 0.00 0.00 0.00 179.25 179.70 2k1s h GLY 49 N 0.61 0.53 0.97 0.00 0.00 -1.28 0.35 103.07 104.26 2k1s h GLY 49 Ca 0.16 -0.35 0.01 0.00 0.00 0.00 0.00 47.33 47.16 2k1s h GLY 49 CO -0.02 0.32 0.32 0.00 0.00 0.00 0.00 176.54 177.16 2k1s h ALA 50 N 0.88 0.63 -0.54 3.60 0.00 -0.53 0.32 119.26 123.62 2k1s h ALA 50 Ca 0.09 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 2k1s h ALA 50 Cb 0.33 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 2k1s h ALA 50 CO 0.00 0.05 0.28 -0.91 0.00 0.00 0.00 179.25 178.67 2k1s h ASN 51 N 0.65 0.69 -0.21 0.00 2.35 -0.91 0.16 115.58 118.30 2k1s h ASN 51 Ca 0.19 -0.11 0.02 0.00 -0.55 0.00 0.00 56.30 55.84 2k1s h ASN 51 Cb -0.05 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.12 2k1s h ASN 51 CO -0.05 0.61 0.08 0.74 -1.65 0.00 0.00 177.43 177.15 2k1s h THR 52 N 0.72 0.95 -0.37 2.81 2.02 -0.49 -0.94 112.91 117.61 2k1s h THR 52 Ca 0.19 -0.06 -0.07 0.00 0.77 0.00 0.00 66.41 67.23 2k1s h THR 52 Cb 0.09 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.24 2k1s h THR 52 CO -0.03 0.03 -0.07 -0.07 0.37 0.00 0.00 175.52 175.76 2k1s h LEU 53 N 0.18 0.60 -0.75 2.58 3.38 -0.70 -2.14 115.31 118.47 2k1s h LEU 53 Ca 0.09 -0.15 0.01 0.00 0.09 0.00 0.00 57.88 57.92 2k1s h LEU 53 Cb 0.06 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 40.61 2k1s h LEU 53 CO -0.09 0.72 0.49 0.74 0.09 0.00 0.00 178.44 180.39 2k1s h THR 54 N 0.58 1.19 -0.39 0.22 2.02 -0.14 0.22 112.91 116.61 2k1s h THR 54 Ca 0.11 -0.36 -0.01 0.00 0.77 0.00 0.00 66.41 66.92 2k1s h THR 54 Cb 0.47 0.10 -0.02 0.00 -1.74 0.00 0.00 68.15 66.96 2k1s h THR 54 CO 0.02 0.19 0.19 1.23 0.37 0.00 0.00 175.52 177.52 2k1s h GLY 55 N 1.01 0.60 0.90 2.16 0.00 -0.69 0.09 103.07 107.14 2k1s h GLY 55 Ca 0.27 -0.29 -0.02 0.00 0.00 0.00 0.00 47.33 47.29 2k1s h GLY 55 CO -0.06 0.28 0.10 -2.08 0.00 0.00 0.00 176.54 174.78 2k1s h VAL 56 N 0.49 1.18 -0.30 4.60 2.07 -1.04 -2.62 116.25 120.63 2k1s h VAL 56 Ca 0.13 -0.54 -0.04 0.00 0.82 0.00 0.00 66.70 67.08 2k1s h VAL 56 Cb 0.11 1.06 -0.02 0.00 -1.52 0.00 0.00 31.29 30.92 2k1s h VAL 56 CO -0.02 0.18 0.03 0.00 0.02 0.00 0.00 177.57 177.78 2k1s h ALA 57 N 0.94 1.49 -0.44 1.67 0.00 -0.40 0.96 119.26 123.48 2k1s h ALA 57 Ca 0.08 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 2k1s h ALA 57 Cb 0.19 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2k1s h ALA 57 CO -0.01 0.37 0.21 1.98 0.00 0.00 0.00 179.25 181.81 2k1s h MET 58 N 0.44 0.63 -0.47 0.00 -1.53 -0.78 0.12 114.93 113.34 2k1s h MET 58 Ca 0.10 -0.09 -0.09 0.00 -3.44 0.00 0.00 59.70 56.18 2k1s h MET 58 Cb 0.24 -0.11 -0.02 0.00 -0.55 0.00 0.00 31.60 31.17 2k1s h MET 58 CO 0.00 0.54 -0.07 0.28 0.14 0.00 0.00 176.91 177.80 2k1s h VAL 59 N 0.57 1.27 0.00 -5.77 2.07 -0.99 -2.32 116.25 111.08 2k1s h VAL 59 Ca 0.15 -1.18 -0.03 0.00 0.82 0.00 0.00 66.70 66.46 2k1s h VAL 59 Cb 0.11 1.08 -0.00 0.00 -1.52 0.00 0.00 31.29 30.96 2k1s h VAL 59 CO -0.02 0.41 -0.12 -0.07 0.02 0.00 0.00 177.57 177.78 2k1s h LEU 60 N 0.72 0.00 -0.08 2.57 3.38 -0.62 -1.18 115.31 120.10 2k1s h LEU 60 Ca 0.12 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.89 2k1s h LEU 60 Cb 0.61 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.33 2k1s h LEU 60 CO 0.04 0.12 -0.95 0.50 0.09 0.00 0.00 178.44 178.24 2k1s h LYS 61 N 0.00 0.00 -0.22 1.13 3.64 -0.41 -2.91 116.57 117.79 2k1s h LYS 61 Ca -0.00 0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 59.26 2k1s h LYS 61 Cb 0.48 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.30 2k1s h LYS 61 CO 0.02 0.95 -0.32 0.93 -2.27 0.00 0.00 179.45 178.76 2k1s h GLU 62 N 0.00 0.61 -3.25 1.90 5.08 -0.81 -3.38 114.58 114.73 2k1s h GLU 62 Ca -0.01 -0.36 -0.65 0.00 -1.00 0.00 0.00 59.36 57.35 2k1s h GLU 62 Cb 1.69 0.03 -0.40 0.00 0.50 0.00 0.00 28.75 30.57 2k1s h GLU 62 CO 0.12 0.97 -0.50 0.71 -1.00 0.00 0.00 179.01 179.31 2k1s s TYR 63 N -4.19 3.49 -2.00 4.33 2.02 -0.52 -4.93 117.35 115.55 2k1s s TYR 63 Ca -0.13 -3.19 0.11 0.00 -0.37 0.00 0.00 57.07 53.49 2k1s s TYR 63 Cb 0.07 -2.87 0.62 0.00 -0.40 0.00 0.00 41.96 39.39 2k1s s TYR 63 CO 0.82 -0.66 1.40 -0.35 -1.57 0.00 0.00 175.55 175.19 2k1s n PRO 64 N 2.49 1.01 -0.69 -1.71 -0.05 -1.10 -3.63 135.00 131.33 2k1s n PRO 64 Ca 0.15 -0.02 -0.11 0.00 -0.05 0.00 0.00 63.50 63.46 2k1s n PRO 64 Cb 0.35 -1.17 0.12 0.00 -0.05 0.00 0.00 33.50 32.75 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 -0.64 1.94 -4.47 0.54 4.01 -1.26 -4.85 118.16 113.43 2k1s n LYS 65 Ca 0.08 -1.76 -0.34 0.00 -0.51 0.00 0.00 58.31 55.79 2k1s n LYS 65 Cb 0.04 -1.72 -0.13 0.00 -0.51 0.00 0.00 35.03 32.71 2k1s n LYS 65 CO 0.00 0.00 0.00 0.95 -1.11 0.00 0.00 177.40 177.24 2k1s s THR 66 N -1.93 3.67 -0.35 -0.18 -4.23 -1.24 -0.28 115.64 111.10 2k1s s THR 66 Ca 0.33 -0.44 -0.19 0.00 -1.18 0.00 0.00 61.69 60.22 2k1s s THR 66 Cb 0.27 -2.60 -0.00 0.00 1.34 0.00 0.00 72.50 71.52 2k1s s THR 66 CO 0.07 0.50 0.54 0.00 -0.54 0.00 0.00 174.62 175.18 2k1s s ALA 67 N 0.41 3.47 -0.35 3.99 0.00 0.23 -4.84 121.76 124.68 2k1s s ALA 67 Ca -0.05 -0.98 -0.16 0.00 0.00 0.00 0.00 51.96 50.76 2k1s s ALA 67 Cb -0.15 -3.05 -0.01 0.00 0.00 0.00 0.00 23.12 19.92 2k1s s ALA 67 CO 0.03 -1.24 0.43 0.08 0.00 0.00 0.00 175.76 175.06 2k1s s VAL 68 N 2.46 5.10 -0.49 0.00 1.01 -0.41 -0.91 120.40 127.15 2k1s s VAL 68 Ca 0.20 0.15 -0.14 0.00 0.00 0.00 0.00 61.98 62.19 2k1s s VAL 68 Cb -0.15 -3.89 0.10 0.00 0.00 0.00 0.00 36.38 32.44 2k1s s VAL 68 CO 0.14 -0.16 0.41 0.20 0.00 0.00 0.00 175.10 175.68 2k1s s ASN 69 N 1.75 6.03 -0.45 3.32 0.01 -0.25 -0.49 114.94 124.86 2k1s s ASN 69 Ca 0.15 -1.61 -0.17 0.00 -0.71 0.00 0.00 52.86 50.51 2k1s s ASN 69 Cb -0.16 -2.14 0.04 0.00 0.41 0.00 0.00 41.25 39.40 2k1s s ASN 69 CO 0.12 -0.72 0.48 -0.69 -1.51 0.00 0.00 177.10 174.78 2k1s s VAL 70 N 1.56 5.06 -0.34 1.60 1.01 -0.06 -0.17 120.40 129.07 2k1s s VAL 70 Ca 0.04 -0.54 -0.06 0.00 0.00 0.00 0.00 61.98 61.42 2k1s s VAL 70 Cb -0.27 -4.12 0.04 0.00 0.00 0.00 0.00 36.38 32.03 2k1s s VAL 70 CO 0.04 -0.55 0.10 -0.63 0.00 0.00 0.00 175.10 174.05 2k1s s ILE 71 N 2.16 3.70 -0.25 2.22 -1.09 0.14 -1.59 121.20 126.49 2k1s s ILE 71 Ca 0.11 -1.18 -0.16 0.00 -2.23 0.00 0.00 60.65 57.19 2k1s s ILE 71 Cb -0.19 -3.11 -0.03 0.00 -1.58 0.00 0.00 42.46 37.55 2k1s s ILE 71 CO 0.12 -0.18 0.43 -0.83 -1.23 0.00 0.00 174.94 173.25 2k1s s GLY 72 N 1.41 1.92 -0.12 6.18 0.00 -1.24 -0.46 107.32 115.01 2k1s s GLY 72 Ca -0.02 -0.67 -0.06 0.00 0.00 0.00 0.00 44.72 43.98 2k1s s GLY 72 CO 0.02 1.04 0.09 -0.19 0.00 0.00 0.00 173.10 174.07 2k1s s TYR 73 N 1.97 3.44 0.20 1.90 2.02 -0.38 -4.11 117.35 122.39 2k1s s TYR 73 Ca 0.18 0.39 0.09 0.00 -0.37 0.00 0.00 57.07 57.36 2k1s s TYR 73 Cb -0.15 -1.92 -0.04 0.00 -0.40 0.00 0.00 41.96 39.44 2k1s s TYR 73 CO 0.09 0.59 -0.18 0.95 -1.57 0.00 0.00 175.55 175.43 2k1s s THR 74 N -0.78 1.98 -1.69 -0.71 -4.23 -1.20 -2.97 115.64 106.04 2k1s s THR 74 Ca 0.13 -2.10 0.15 0.00 -1.18 0.00 0.00 61.69 58.69 2k1s s THR 74 Cb -0.12 -2.01 0.48 0.00 1.34 0.00 0.00 72.50 72.20 2k1s s THR 74 CO 0.03 -0.38 1.38 -0.90 -0.54 0.00 0.00 174.62 174.21 2k1s n ASP 75 N -0.06 3.11 -0.56 3.99 5.75 -1.26 -2.68 116.55 124.84 2k1s n ASP 75 Ca -0.10 -2.13 -0.06 0.00 -0.01 0.00 0.00 54.79 52.48 2k1s n ASP 75 Cb 0.58 -0.41 -0.03 0.00 -1.03 0.00 0.00 41.12 40.24 2k1s n ASP 75 CO 0.00 0.00 0.00 -1.54 -0.11 0.00 0.00 177.20 175.55 2k1s n SER 76 N 0.91 -4.89 -4.57 -1.12 3.41 -1.26 -4.90 113.62 101.20 2k1s n SER 76 Ca 0.18 0.16 -0.41 0.00 -0.26 0.00 0.00 58.87 58.54 2k1s n SER 76 Cb 0.54 -3.44 -0.03 0.00 -0.26 0.00 0.00 64.21 61.02 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 -1.45 3.76 0.00 6.66 2.01 -1.26 -4.17 115.64 121.20 2k1s s THR 77 Ca 0.00 0.59 0.00 0.00 0.31 0.00 0.00 61.69 62.59 2k1s s THR 77 Cb 0.00 -4.57 0.00 0.00 0.01 0.00 0.00 72.50 67.94 2k1s s THR 77 CO 0.00 -1.37 0.00 0.61 -0.69 0.00 0.00 174.62 173.17 2k1s n GLY 78 N 5.30 1.36 3.17 4.40 0.00 -1.26 -4.98 105.19 113.17 2k1s n GLY 78 Ca 0.10 -0.35 -0.11 0.00 0.00 0.00 0.00 46.02 45.66 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 0.01 0.01 -0.02 0.00 -1.26 -5.04 107.32 101.03 2k1s s GLY 79 Ca 0.00 -0.15 -0.19 0.00 0.00 0.00 0.00 44.72 44.38 2k1s s GLY 79 CO 0.00 -0.32 1.03 0.45 0.00 0.00 0.00 173.10 174.26 2k1s h HIS 80 N 3.77 -0.62 -0.58 1.90 -0.00 -1.98 -1.52 115.15 116.11 2k1s h HIS 80 Ca -0.31 -0.01 -0.04 0.00 -0.00 0.00 0.00 60.37 60.00 2k1s h HIS 80 Cb 1.19 0.21 -0.03 0.00 -0.00 0.00 0.00 27.41 28.78 2k1s h HIS 80 CO 0.53 -0.39 0.20 0.22 -0.00 0.00 0.00 177.93 178.50 2k1s h ASP 81 N -0.83 0.83 0.25 2.45 3.58 -1.98 -0.10 116.42 120.63 2k1s h ASP 81 Ca -0.07 -0.19 -0.00 0.00 0.42 0.00 0.00 57.03 57.19 2k1s h ASP 81 Cb 0.51 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 41.34 2k1s h ASP 81 CO 0.11 0.80 -0.20 0.25 -2.88 0.00 0.00 179.24 177.33 2k1s h LEU 82 N 0.82 -0.51 -0.64 2.28 7.12 -1.98 0.28 115.31 122.67 2k1s h LEU 82 Ca 0.19 0.04 0.00 0.00 0.13 0.00 0.00 57.88 58.24 2k1s h LEU 82 Cb 0.25 0.17 0.00 0.00 -0.53 0.00 0.00 40.66 40.55 2k1s h LEU 82 CO -0.01 -0.30 0.00 0.78 -0.13 0.00 0.00 178.44 178.78 2k1s h ASN 83 N -0.46 0.00 0.05 1.25 4.21 -1.23 -2.04 115.58 117.36 2k1s h ASN 83 Ca -0.01 0.00 -0.23 0.00 1.21 0.00 0.00 56.30 57.26 2k1s h ASN 83 Cb 0.41 0.00 0.02 0.00 -1.12 0.00 0.00 38.32 37.63 2k1s h ASN 83 CO -0.01 0.00 -0.94 -0.03 -1.29 0.00 0.00 177.43 175.15 2k1s h MET 84 N 0.00 0.55 -0.57 0.81 4.05 -0.37 -1.26 114.93 118.15 2k1s h MET 84 Ca 0.00 -0.66 0.00 0.00 -0.28 0.00 0.00 59.70 58.76 2k1s h MET 84 Cb 0.67 0.20 -0.03 0.00 -0.80 0.00 0.00 31.60 31.64 2k1s h MET 84 CO 0.00 1.27 0.36 0.00 0.23 0.00 0.00 176.91 178.77 2k1s h ARG 85 N 0.13 0.77 -0.68 0.39 3.08 -0.23 -1.34 114.38 116.49 2k1s h ARG 85 Ca -0.13 -0.06 -0.03 0.00 0.07 0.00 0.00 59.98 59.83 2k1s h ARG 85 Cb 1.64 -0.17 -0.03 0.00 0.08 0.00 0.00 29.97 31.49 2k1s h ARG 85 CO 0.18 0.54 0.30 1.25 -1.07 0.00 0.00 179.97 181.17 2k1s h LEU 86 N 0.77 0.89 0.22 3.04 5.85 -1.40 0.36 115.31 125.04 2k1s h LEU 86 Ca 0.21 -0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.82 2k1s h LEU 86 Cb -0.04 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 40.74 2k1s h LEU 86 CO -0.04 0.77 -0.24 -1.28 -0.34 0.00 0.00 178.44 177.31 2k1s h SER 87 N 0.97 -0.65 -0.32 1.25 0.87 -0.62 -0.49 113.55 114.56 2k1s h SER 87 Ca 0.23 0.06 -0.04 0.00 -1.23 0.00 0.00 61.79 60.81 2k1s h SER 87 Cb 0.14 0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.31 2k1s h SER 87 CO -0.03 -0.35 0.04 -0.61 -0.53 0.00 0.00 176.83 175.35 2k1s h GLN 88 N -0.50 0.54 -0.55 2.24 5.75 -0.96 -2.78 115.11 118.84 2k1s h GLN 88 Ca -0.00 -0.15 0.04 0.00 -0.15 0.00 0.00 58.65 58.38 2k1s h GLN 88 Cb 0.47 -0.06 -0.04 0.00 1.07 0.00 0.00 27.48 28.92 2k1s h GLN 88 CO -0.06 0.64 0.31 0.37 -2.65 0.00 0.00 178.83 177.44 2k1s h GLN 89 N 0.36 0.60 -0.59 1.69 4.15 -0.14 0.48 115.11 121.65 2k1s h GLN 89 Ca 0.10 -0.04 -0.09 0.00 0.77 0.00 0.00 58.65 59.39 2k1s h GLN 89 Cb 0.37 -0.13 -0.02 0.00 0.21 0.00 0.00 27.48 27.91 2k1s h GLN 89 CO 0.01 0.39 0.03 0.00 -1.93 0.00 0.00 178.83 177.33 2k1s h ARG 90 N 0.61 1.00 -0.40 1.69 3.08 -1.08 0.21 114.38 119.50 2k1s h ARG 90 Ca 0.23 -0.29 -0.09 0.00 0.07 0.00 0.00 59.98 59.91 2k1s h ARG 90 Cb 0.08 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.01 2k1s h ARG 90 CO -0.13 0.97 -0.08 0.00 -1.07 0.00 0.00 179.97 179.66 2k1s h ALA 91 N 1.09 0.55 -0.13 0.04 0.00 -1.08 -2.77 119.26 116.97 2k1s h ALA 91 Ca 0.17 -0.31 -0.16 0.00 0.00 0.00 0.00 54.91 54.62 2k1s h ALA 91 Cb 0.50 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 2k1s h ALA 91 CO 0.02 0.41 -0.58 0.22 0.00 0.00 0.00 179.25 179.32 2k1s h ASP 92 N 0.59 0.47 -0.48 0.00 3.58 0.25 -2.34 116.42 118.49 2k1s h ASP 92 Ca 0.10 -0.26 -0.09 0.00 0.42 0.00 0.00 57.03 57.20 2k1s h ASP 92 Cb 0.60 -0.14 -0.02 0.00 1.72 0.00 0.00 39.33 41.50 2k1s h ASP 92 CO 0.04 0.95 -0.07 0.77 -2.88 0.00 0.00 179.24 178.05 2k1s h SER 93 N 0.32 0.90 -0.58 2.28 4.64 -0.59 0.26 113.55 120.76 2k1s h SER 93 Ca -0.00 -0.34 0.06 0.00 -0.47 0.00 0.00 61.79 61.03 2k1s h SER 93 Cb 1.11 -0.24 -0.05 0.00 -0.31 0.00 0.00 62.40 62.90 2k1s h SER 93 CO 0.10 1.03 0.30 0.58 -0.87 0.00 0.00 176.83 177.97 2k1s h VAL 94 N 0.75 0.94 -0.46 0.95 2.07 -1.38 -1.05 116.25 118.08 2k1s h VAL 94 Ca 0.13 -0.19 -0.02 0.00 0.82 0.00 0.00 66.70 67.44 2k1s h VAL 94 Cb 0.61 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.68 2k1s h VAL 94 CO 0.04 0.10 0.22 0.00 0.02 0.00 0.00 177.57 177.95 2k1s h ALA 95 N 1.32 0.59 -0.88 1.67 0.00 -1.02 -2.35 119.26 118.59 2k1s h ALA 95 Ca 0.26 -0.11 0.08 0.00 0.00 0.00 0.00 54.91 55.14 2k1s h ALA 95 Cb 0.18 -0.18 -0.07 0.00 0.00 0.00 0.00 17.79 17.72 2k1s h ALA 95 CO -0.18 0.15 0.54 0.77 0.00 0.00 0.00 179.25 180.52 2k1s h SER 96 N 0.60 0.82 -0.43 0.00 0.02 0.16 0.12 113.55 114.83 2k1s h SER 96 Ca 0.16 0.03 -0.02 0.00 -0.84 0.00 0.00 61.79 61.11 2k1s h SER 96 Cb 0.11 -0.14 -0.02 0.00 0.14 0.00 0.00 62.40 62.49 2k1s h SER 96 CO -0.02 0.50 0.18 0.00 -1.14 0.00 0.00 176.83 176.35 2k1s h ALA 97 N 1.44 0.56 -0.26 3.77 0.00 -0.98 -0.77 119.26 123.02 2k1s h ALA 97 Ca 0.40 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.17 2k1s h ALA 97 Cb 0.25 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 2k1s h ALA 97 CO -0.20 0.16 0.14 -0.07 0.00 0.00 0.00 179.25 179.28 2k1s h LEU 98 N 0.56 0.33 -1.13 0.00 3.38 -0.71 -2.43 115.31 115.31 2k1s h LEU 98 Ca 0.15 -0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.05 2k1s h LEU 98 Cb 0.18 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.79 2k1s h LEU 98 CO -0.01 0.32 0.59 0.40 0.09 0.00 0.00 178.44 179.83 2k1s h ILE 99 N 0.31 1.20 -0.56 1.22 5.03 -0.68 -1.89 117.51 122.14 2k1s h ILE 99 Ca 0.09 -0.41 0.00 0.00 -0.12 0.00 0.00 64.86 64.43 2k1s h ILE 99 Cb 0.07 -0.08 -0.03 0.00 -3.03 0.00 0.00 36.82 33.75 2k1s h ILE 99 CO -0.01 0.22 0.37 0.74 -0.68 0.00 0.00 178.15 178.78 2k1s h THR 100 N 1.18 1.14 -0.00 -0.27 2.02 -0.67 -2.35 112.91 113.97 2k1s h THR 100 Ca 0.34 -0.27 0.00 0.00 0.77 0.00 0.00 66.41 67.25 2k1s h THR 100 Cb -0.09 0.33 0.00 0.00 -1.74 0.00 0.00 68.15 66.65 2k1s h THR 100 CO -0.08 0.14 -0.20 0.00 0.37 0.00 0.00 175.52 175.75 2k1s n GLN 101 N -4.45 0.63 0.00 6.66 3.00 -0.76 -4.87 117.38 117.59 2k1s n GLN 101 Ca 0.05 -0.29 0.00 0.00 -0.01 0.00 0.00 57.00 56.75 2k1s n GLN 101 Cb 0.05 -1.49 0.00 0.00 0.00 0.00 0.00 30.24 28.79 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 1.34 0.61 3.79 1.08 0.00 -0.88 -4.81 105.19 106.32 2k1s n GLY 102 Ca 0.12 0.00 -0.36 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 -0.22 4.28 0.31 1.61 1.01 -0.89 -4.91 120.40 121.59 2k1s s VAL 103 Ca 0.00 1.71 -0.22 0.00 0.00 0.00 0.00 61.98 63.47 2k1s s VAL 103 Cb 0.00 -3.92 -0.09 0.00 0.00 0.00 0.00 36.38 32.37 2k1s s VAL 103 CO 0.00 0.06 0.85 -1.81 0.00 0.00 0.00 175.10 174.20 2k1s s ASP 104 N -1.73 7.12 0.25 3.32 1.11 -1.26 -3.94 116.67 121.53 2k1s s ASP 104 Ca 0.52 1.61 0.11 0.00 0.18 0.00 0.00 52.55 54.97 2k1s s ASP 104 Cb -0.17 -2.50 0.24 0.00 1.07 0.00 0.00 42.92 41.57 2k1s s ASP 104 CO 0.21 -0.10 1.54 0.00 1.18 0.00 0.00 175.17 178.00 2k1s h ALA 105 N 2.93 0.81 0.00 5.23 0.00 -1.94 -3.14 119.26 123.14 2k1s h ALA 105 Ca -0.48 -0.62 -0.01 0.00 0.00 0.00 0.00 54.91 53.81 2k1s h ALA 105 Cb 1.19 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.87 2k1s h ALA 105 CO 0.64 0.85 -0.03 1.03 0.00 0.00 0.00 179.25 181.75 2k1s h SER 106 N 0.00 0.00 -0.32 0.00 0.87 -2.03 -1.41 113.55 110.67 2k1s h SER 106 Ca -0.01 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 2k1s h SER 106 Cb 1.25 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.21 2k1s h SER 106 CO 0.09 0.03 0.00 0.54 -0.53 0.00 0.00 176.83 176.95 2k1s n ARG 107 N -3.20 2.44 -4.03 2.24 1.74 -1.19 -4.80 116.66 109.87 2k1s n ARG 107 Ca -0.01 -2.17 -0.31 0.00 -0.77 0.00 0.00 57.85 54.60 2k1s n ARG 107 Cb 0.21 -1.50 -0.16 0.00 -1.02 0.00 0.00 32.46 29.98 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 -1.60 1.69 -0.11 0.55 1.01 -0.53 -1.29 121.20 120.92 2k1s s ILE 108 Ca 0.37 -0.84 -0.00 0.00 0.00 0.00 0.00 60.65 60.18 2k1s s ILE 108 Cb 0.22 -1.64 -0.02 0.00 0.01 0.00 0.00 42.46 41.03 2k1s s ILE 108 CO 0.31 0.36 -0.10 0.00 0.00 0.00 0.00 174.94 175.51 2k1s s ARG 109 N 1.42 3.17 -0.26 2.79 1.70 0.36 -4.91 118.95 123.21 2k1s s ARG 109 Ca 0.02 -0.62 -0.01 0.00 -0.47 0.00 0.00 55.73 54.65 2k1s s ARG 109 Cb -0.14 -2.64 0.04 0.00 -0.57 0.00 0.00 34.95 31.63 2k1s s ARG 109 CO -0.10 0.38 -0.05 0.95 -1.08 0.00 0.00 175.30 175.40 2k1s s THR 110 N -0.08 2.79 -0.33 4.99 -4.23 -1.26 -0.88 115.64 116.64 2k1s s THR 110 Ca -0.01 -1.21 -0.04 0.00 -1.18 0.00 0.00 61.69 59.25 2k1s s THR 110 Cb -0.14 -2.50 0.05 0.00 1.34 0.00 0.00 72.50 71.26 2k1s s THR 110 CO 0.03 0.09 0.08 -1.10 -0.54 0.00 0.00 174.62 173.18 2k1s s GLN 111 N 1.27 2.47 -1.20 3.99 -0.21 -0.62 -4.95 119.66 120.42 2k1s s GLN 111 Ca -0.03 -1.30 -0.16 0.00 0.02 0.00 0.00 55.36 53.90 2k1s s GLN 111 Cb -0.18 -3.37 0.14 0.00 1.00 0.00 0.00 33.01 30.59 2k1s s GLN 111 CO -0.04 -0.71 1.48 0.20 -2.12 0.00 0.00 175.29 174.11 2k1s s GLY 112 N 1.43 2.13 0.00 3.09 0.00 -1.26 -3.67 107.32 109.03 2k1s s GLY 112 Ca -0.02 -3.15 0.26 0.00 0.00 0.00 0.00 44.72 41.81 2k1s s GLY 112 CO 0.00 2.24 1.65 1.04 0.00 0.00 0.00 173.10 178.04 2k1s n LEU 113 N 6.55 1.75 0.00 0.66 4.77 -1.26 -4.69 117.00 124.77 2k1s n LEU 113 Ca 0.38 -0.61 0.00 0.00 -0.03 0.00 0.00 56.01 55.75 2k1s n LEU 113 Cb 0.44 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.51 2k1s n LEU 113 CO 0.65 0.31 0.00 0.61 -1.33 0.00 0.00 177.39 177.63 2k1s n GLY 114 N 1.20 3.38 1.66 -0.72 0.00 -1.26 -2.61 105.19 106.83 2k1s n GLY 114 Ca 0.18 -0.15 -0.10 0.00 0.00 0.00 0.00 46.02 45.95 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 13.86 1.52 -0.21 1.61 -0.04 -1.09 -3.21 135.00 147.44 2k1s n PRO 115 Ca 0.00 -1.07 -0.10 0.00 -0.04 0.00 0.00 63.50 62.29 2k1s n PRO 115 Cb 0.00 -1.42 0.02 0.00 -0.04 0.00 0.00 33.50 32.06 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 1.45 0.80 -2.96 0.55 0.00 -1.81 -3.36 119.26 113.93 2k1s h ALA 116 Ca 0.21 -0.33 -0.61 0.00 0.00 0.00 0.00 54.91 54.18 2k1s h ALA 116 Cb 1.17 -0.22 -0.41 0.00 0.00 0.00 0.00 17.79 18.33 2k1s h ALA 116 CO 0.48 0.67 -0.68 -0.80 0.00 0.00 0.00 179.25 178.92 2k1s s ASN 117 N -6.59 3.94 -0.01 0.00 0.01 -1.26 -5.09 114.94 105.93 2k1s s ASN 117 Ca -0.12 -3.45 -0.27 0.00 -0.71 0.00 0.00 52.86 48.31 2k1s s ASN 117 Cb 0.13 -1.32 -0.04 0.00 0.41 0.00 0.00 41.25 40.44 2k1s s ASN 117 CO 0.86 -0.14 0.83 -2.16 -1.51 0.00 0.00 177.10 174.98 2k1s s PRO 118 N -0.80 4.51 0.20 -0.60 0.05 -1.26 -4.96 135.00 132.13 2k1s s PRO 118 Ca 0.25 1.15 0.07 0.00 0.05 0.00 0.00 61.00 62.51 2k1s s PRO 118 Cb -0.08 -3.43 0.08 0.00 0.05 0.00 0.00 34.50 31.12 2k1s s PRO 118 CO -0.13 0.06 1.45 0.82 0.05 0.00 0.00 177.00 179.25 2k1s h ILE 119 N 4.63 1.53 -2.51 0.56 2.04 -1.91 -3.45 117.51 118.40 2k1s h ILE 119 Ca -0.42 -2.61 -0.53 0.00 1.00 0.00 0.00 64.86 62.30 2k1s h ILE 119 Cb 1.21 2.42 -0.14 0.00 -0.74 0.00 0.00 36.82 39.57 2k1s h ILE 119 CO 0.74 0.75 -0.74 0.00 0.00 0.00 0.00 178.15 178.91 2k1s s ALA 120 N -3.25 2.42 0.46 1.87 0.00 -1.26 -5.12 121.76 116.88 2k1s s ALA 120 Ca -0.01 -1.80 -0.24 0.00 0.00 0.00 0.00 51.96 49.91 2k1s s ALA 120 Cb 0.11 -0.14 -0.07 0.00 0.00 0.00 0.00 23.12 23.02 2k1s s ALA 120 CO 0.80 0.15 1.26 -1.54 0.00 0.00 0.00 175.76 176.43 2k1s s SER 121 N -3.43 5.99 0.17 0.00 1.04 -1.26 -4.78 113.70 111.43 2k1s s SER 121 Ca 0.27 2.54 0.22 0.00 0.48 0.00 0.00 55.95 59.46 2k1s s SER 121 Cb -0.02 -2.62 0.89 0.00 0.10 0.00 0.00 66.02 64.37 2k1s s SER 121 CO 0.11 -1.06 1.69 0.59 0.98 0.00 0.00 173.24 175.55 2k1s n ASN 122 N -0.41 0.49 0.26 7.02 3.02 -1.26 -1.93 115.26 122.44 2k1s n ASN 122 Ca 0.07 0.60 0.12 0.00 -0.03 0.00 0.00 54.58 55.33 2k1s n ASN 122 Cb 0.46 -0.71 0.70 0.00 -0.61 0.00 0.00 39.78 39.61 2k1s n ASN 122 CO 0.00 0.00 0.00 0.28 -2.62 0.00 0.00 177.26 174.92 2k1s h SER 123 N 0.00 0.00 -2.95 6.41 0.02 -2.01 -3.41 113.55 111.61 2k1s h SER 123 Ca 0.00 0.00 -0.63 0.00 -0.84 0.00 0.00 61.79 60.32 2k1s h SER 123 Cb 0.42 0.00 -0.08 0.00 0.14 0.00 0.00 62.40 62.87 2k1s h SER 123 CO 0.00 0.13 -0.41 0.42 -1.14 0.00 0.00 176.83 175.83 2k1s s THR 124 N -4.26 5.38 0.33 -2.27 -4.23 -0.81 -4.97 115.64 104.81 2k1s s THR 124 Ca -0.03 0.36 0.10 0.00 -1.18 0.00 0.00 61.69 60.94 2k1s s THR 124 Cb 0.13 -3.50 0.06 0.00 1.34 0.00 0.00 72.50 70.53 2k1s s THR 124 CO 0.60 0.53 1.76 0.00 -0.54 0.00 0.00 174.62 176.97 2k1s h ALA 125 N 5.61 1.25 -0.80 3.99 0.00 -1.85 -2.51 119.26 124.95 2k1s h ALA 125 Ca -0.49 -0.38 0.01 0.00 0.00 0.00 0.00 54.91 54.05 2k1s h ALA 125 Cb 1.20 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.87 2k1s h ALA 125 CO 0.66 0.54 0.53 1.49 0.00 0.00 0.00 179.25 182.46 2k1s h GLU 126 N 0.09 1.05 -0.97 0.00 4.81 -1.93 -1.29 114.58 116.33 2k1s h GLU 126 Ca 0.01 -0.06 0.04 0.00 -0.13 0.00 0.00 59.36 59.22 2k1s h GLU 126 Cb 0.75 -0.24 -0.06 0.00 0.63 0.00 0.00 28.75 29.83 2k1s h GLU 126 CO 0.06 0.69 0.64 0.78 -0.73 0.00 0.00 179.01 180.45 2k1s h GLY 127 N 1.08 1.42 1.54 1.92 0.00 -1.63 0.35 103.07 107.75 2k1s h GLY 127 Ca 0.29 -0.48 -0.16 0.00 0.00 0.00 0.00 47.33 46.98 2k1s h GLY 127 CO -0.06 0.40 -0.60 0.50 0.00 0.00 0.00 176.54 176.77 2k1s h LYS 128 N 1.21 0.47 0.00 4.80 1.57 -1.38 -0.74 116.57 122.50 2k1s h LYS 128 Ca 0.39 -0.32 -0.12 0.00 -1.87 0.00 0.00 60.65 58.74 2k1s h LYS 128 Cb 0.04 0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 2k1s h LYS 128 CO -0.13 0.93 -0.55 0.00 -0.57 0.00 0.00 179.45 179.13 2k1s h ALA 129 N 0.99 0.99 0.00 3.86 0.00 -0.34 -2.73 119.26 122.03 2k1s h ALA 129 Ca -0.00 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.40 2k1s h ALA 129 Cb 1.15 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.85 2k1s h ALA 129 CO 0.11 0.69 -0.74 0.00 0.00 0.00 0.00 179.25 179.31 2k1s n GLN 130 N -3.73 0.10 0.08 0.00 -0.00 0.03 -3.95 117.38 109.90 2k1s n GLN 130 Ca -0.01 0.01 -0.09 0.00 -0.00 0.00 0.00 57.00 56.91 2k1s n GLN 130 Cb 0.59 -1.54 0.01 0.00 -0.00 0.00 0.00 30.24 29.30 2k1s n GLN 130 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.06 176.09 2k1s h ASN 131 N 0.00 0.33 -1.38 2.61 -1.24 -0.82 -3.41 115.58 111.67 2k1s h ASN 131 Ca 0.00 -0.25 -0.38 0.00 0.71 0.00 0.00 56.30 56.39 2k1s h ASN 131 Cb 0.58 -0.10 -0.02 0.00 0.73 0.00 0.00 38.32 39.51 2k1s h ASN 131 CO 0.00 1.01 1.09 -0.13 -1.29 0.00 0.00 177.43 178.11 2k1s s ARG 132 N -3.37 2.37 0.18 6.67 0.52 -1.14 -4.42 118.95 119.77 2k1s s ARG 132 Ca -0.04 0.52 -0.18 0.00 -0.52 0.00 0.00 55.73 55.52 2k1s s ARG 132 Cb 0.10 -4.65 0.03 0.00 0.52 0.00 0.00 34.95 30.95 2k1s s ARG 132 CO 0.83 -3.23 0.50 -0.98 0.02 0.00 0.00 175.30 172.44 2k1s s ARG 133 N 7.51 1.30 -0.32 3.54 1.70 -1.16 -4.11 118.95 127.42 2k1s s ARG 133 Ca 0.77 -0.80 -0.09 0.00 -0.47 0.00 0.00 55.73 55.14 2k1s s ARG 133 Cb -0.12 0.51 0.01 0.00 -0.57 0.00 0.00 34.95 34.78 2k1s s ARG 133 CO 0.15 -0.55 0.14 0.08 -1.08 0.00 0.00 175.30 174.04 2k1s s VAL 134 N -3.85 4.36 -0.46 4.99 1.01 0.79 -1.25 120.40 125.99 2k1s s VAL 134 Ca 0.07 -0.65 -0.09 0.00 0.00 0.00 0.00 61.98 61.31 2k1s s VAL 134 Cb -0.00 -3.30 0.11 0.00 0.00 0.00 0.00 36.38 33.19 2k1s s VAL 134 CO -0.06 -0.02 0.32 -0.70 0.00 0.00 0.00 175.10 174.65 2k1s s GLU 135 N 1.55 2.47 -0.46 2.72 2.12 0.39 -0.47 118.70 127.02 2k1s s GLU 135 Ca 0.03 -1.71 -0.16 0.00 0.36 0.00 0.00 54.97 53.48 2k1s s GLU 135 Cb -0.18 -3.88 0.06 0.00 0.26 0.00 0.00 34.13 30.39 2k1s s GLU 135 CO 0.05 -1.14 0.43 0.42 -0.54 0.00 0.00 175.26 174.48 2k1s s ILE 136 N 1.36 5.15 -0.49 -3.70 1.01 -0.30 -0.68 121.20 123.55 2k1s s ILE 136 Ca 0.05 -0.80 -0.17 0.00 0.00 0.00 0.00 60.65 59.73 2k1s s ILE 136 Cb -0.25 -4.12 0.06 0.00 0.01 0.00 0.00 42.46 38.16 2k1s s ILE 136 CO -0.00 -0.56 0.52 -0.89 0.00 0.00 0.00 174.94 174.00 2k1s s THR 137 N 1.90 5.04 -0.37 2.92 2.01 0.76 0.36 115.64 128.27 2k1s s THR 137 Ca 0.07 -0.72 -0.24 0.00 0.31 0.00 0.00 61.69 61.11 2k1s s THR 137 Cb -0.22 -4.21 0.01 0.00 0.01 0.00 0.00 72.50 68.10 2k1s s THR 137 CO 0.09 -0.69 0.83 -0.76 -0.69 0.00 0.00 174.62 173.40 2k1s s LEU 138 N 2.19 4.09 0.09 4.42 1.43 0.11 -1.09 118.68 129.93 2k1s s LEU 138 Ca 0.10 0.38 0.09 0.00 -1.03 0.00 0.00 54.13 53.67 2k1s s LEU 138 Cb -0.21 -3.09 -0.04 0.00 0.03 0.00 0.00 46.19 42.88 2k1s s LEU 138 CO 0.10 -0.79 -0.20 -0.94 0.23 0.00 0.00 176.35 174.75 2k1s s SER 139 N 1.88 3.74 0.36 2.29 1.04 -0.08 -1.17 113.70 121.76 2k1s s SER 139 Ca 0.33 -0.55 -0.28 0.00 0.48 0.00 0.00 55.95 55.94 2k1s s SER 139 Cb -0.13 -0.50 -0.10 0.00 0.10 0.00 0.00 66.02 65.39 2k1s s SER 139 CO 0.18 0.20 1.29 -2.16 0.98 0.00 0.00 173.24 173.73 2k1s s PRO 140 N -1.88 4.21 -1.26 4.02 0.04 -1.26 0.77 135.00 139.64 2k1s s PRO 140 Ca 0.16 2.15 -0.18 0.00 0.04 0.00 0.00 61.00 63.17 2k1s s PRO 140 Cb -0.10 -2.94 0.00 0.00 0.04 0.00 0.00 34.50 31.50 2k1s s PRO 140 CO 0.08 -0.28 1.95 1.28 0.04 0.00 0.00 177.00 180.06 2k1s n LEU 141 N 0.53 5.12 -4.92 -3.56 4.77 0.62 -4.63 117.00 114.93 2k1s n LEU 141 Ca 0.01 -3.73 -0.26 0.00 -0.03 0.00 0.00 56.01 52.01 2k1s n LEU 141 Cb 0.43 -1.63 0.01 0.00 -2.33 0.00 0.00 43.42 39.90 2k1s n LEU 141 CO 0.57 0.06 0.40 -0.76 -1.33 0.00 0.00 177.39 176.33 2k1s s LEU 142 N 4.25 3.57 -0.24 2.23 1.43 -1.26 -4.99 118.68 123.68 2k1s s LEU 142 Ca 0.55 0.66 -0.28 0.00 -1.03 0.00 0.00 54.13 54.03 2k1s s LEU 142 Cb 0.08 -3.55 -0.04 0.00 0.03 0.00 0.00 46.19 42.70 2k1s s LEU 142 CO 0.04 -0.71 2.12 -1.83 0.23 0.00 0.00 176.35 176.21 2k1s s GLU 143 N -4.72 3.19 -0.25 1.70 -1.05 -1.26 -4.76 118.70 111.55 2k1s s GLU 143 Ca 0.48 1.91 0.09 0.00 -0.15 0.00 0.00 54.97 57.31 2k1s s GLU 143 Cb -0.10 -4.33 0.64 0.00 -0.44 0.00 0.00 34.13 29.89 2k1s s GLU 143 CO 0.42 -2.03 1.60 0.72 0.95 0.00 0.00 175.26 176.92 2k1s n HIS 144 N 11.31 1.97 -2.47 4.83 8.25 -1.26 -4.92 115.22 132.93 2k1s n HIS 144 Ca 0.28 -0.91 -0.43 0.00 -0.26 0.00 0.00 57.72 56.40 2k1s n HIS 144 Cb 0.45 -0.56 -0.02 0.00 1.12 0.00 0.00 29.99 30.98 2k1s n HIS 144 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2k1s s HIS 145 N -2.53 2.86 0.86 4.41 5.04 -1.26 -5.02 115.29 119.65 2k1s s HIS 145 Ca 0.45 1.02 -0.12 0.00 -1.54 0.00 0.00 55.06 54.87 2k1s s HIS 145 Cb 0.36 -3.68 0.11 0.00 0.04 0.00 0.00 32.58 29.41 2k1s s HIS 145 CO 0.12 -1.46 1.14 -1.01 -2.34 0.00 0.00 174.74 171.18 2k1s s HIS 146 N 3.87 2.70 0.41 3.88 3.76 -1.26 -5.06 115.29 123.59 2k1s s HIS 146 Ca 0.53 0.88 -0.07 0.00 -0.15 0.00 0.00 55.06 56.25 2k1s s HIS 146 Cb -0.18 -3.36 0.10 0.00 1.11 0.00 0.00 32.58 30.26 2k1s s HIS 146 CO 0.18 -2.08 0.39 0.72 -0.85 0.00 0.00 174.74 173.10 2k1s n HIS 147 N -3.57 -3.42 -2.41 1.40 -0.00 -1.26 -4.83 115.22 101.12 2k1s n HIS 147 Ca 0.07 -0.35 -0.41 0.00 -0.00 0.00 0.00 57.72 57.02 2k1s n HIS 147 Cb 0.59 -0.39 -0.01 0.00 -0.00 0.00 0.00 29.99 30.19 2k1s n HIS 147 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2k1s n HIS 148 N -3.20 4.30 0.00 4.41 8.25 -1.26 -5.30 115.22 122.41 2k1s n HIS 148 Ca 0.05 -2.69 0.00 0.00 -0.26 0.00 0.00 57.72 54.82 2k1s n HIS 148 Cb 0.20 -2.62 0.00 0.00 1.12 0.00 0.00 29.99 28.70 2k1s n HIS 148 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56