#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 -1.18 0.00 2.98 -1.99 -2.03 -2.39 116.97 112.36 2k1s h TYR 2 Ca 0.00 -0.01 -0.07 0.00 2.00 0.00 0.00 58.73 60.64 2k1s h TYR 2 Cb 0.00 0.42 -0.01 0.00 2.00 0.00 0.00 36.73 39.14 2k1s h TYR 2 CO 0.00 -0.66 -0.36 0.52 -0.00 0.00 0.00 178.16 177.66 2k1s h MET 3 N -1.08 0.00 0.36 4.88 2.86 -1.99 -3.15 114.93 116.81 2k1s h MET 3 Ca -0.09 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.53 2k1s h MET 3 Cb 0.87 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.54 2k1s h MET 3 CO 0.08 0.36 -0.17 -0.44 1.06 0.00 0.00 176.91 177.80 2k1s h ASP 4 N 0.00 -0.41 -0.05 1.22 5.19 -1.93 0.98 116.42 121.42 2k1s h ASP 4 Ca -0.00 0.01 -0.05 0.00 -0.62 0.00 0.00 57.03 56.37 2k1s h ASP 4 Cb 1.02 0.11 -0.01 0.00 0.18 0.00 0.00 39.33 40.63 2k1s h ASP 4 CO 0.05 -0.28 -0.09 1.62 -3.12 0.00 0.00 179.24 177.42 2k1s h VAL 5 N -0.51 1.18 -0.20 -1.35 3.04 -1.56 -0.08 116.25 116.77 2k1s h VAL 5 Ca -0.05 -0.78 -0.03 0.00 -1.01 0.00 0.00 66.70 64.83 2k1s h VAL 5 Cb 0.37 1.13 -0.01 0.00 -2.01 0.00 0.00 31.29 30.77 2k1s h VAL 5 CO 0.08 0.25 0.01 -0.61 -1.01 0.00 0.00 177.57 176.29 2k1s h GLN 6 N 0.31 0.35 -0.68 4.17 4.15 -1.55 -1.99 115.11 119.87 2k1s h GLN 6 Ca 0.06 -0.11 -0.04 0.00 0.77 0.00 0.00 58.65 59.34 2k1s h GLN 6 Cb 0.36 -0.03 -0.03 0.00 0.21 0.00 0.00 27.48 27.99 2k1s h GLN 6 CO 0.02 0.54 0.28 1.49 -1.93 0.00 0.00 178.83 179.23 2k1s h GLU 7 N 0.12 1.01 -0.33 1.69 4.81 -0.28 -0.17 114.58 121.43 2k1s h GLU 7 Ca 0.06 -0.18 0.04 0.00 -0.13 0.00 0.00 59.36 59.15 2k1s h GLU 7 Cb 0.38 -0.17 -0.04 0.00 0.63 0.00 0.00 28.75 29.56 2k1s h GLU 7 CO 0.01 0.84 0.11 0.00 -0.73 0.00 0.00 179.01 179.23 2k1s h ALA 8 N 1.13 0.37 -0.36 2.92 0.00 -0.90 0.15 119.26 122.57 2k1s h ALA 8 Ca 0.23 0.04 -0.16 0.00 0.00 0.00 0.00 54.91 55.02 2k1s h ALA 8 Cb 0.20 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 2k1s h ALA 8 CO -0.02 -0.29 -0.40 0.87 0.00 0.00 0.00 179.25 179.41 2k1s h LYS 9 N 0.25 0.88 0.00 0.00 1.57 -1.12 0.18 116.57 118.33 2k1s h LYS 9 Ca 0.15 -0.47 0.00 0.00 -1.87 0.00 0.00 60.65 58.46 2k1s h LYS 9 Cb 0.12 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.45 2k1s h LYS 9 CO -0.16 1.12 0.00 1.28 -0.57 0.00 0.00 179.45 181.12 2k1s n LEU 10 N -4.05 0.00 -0.07 2.94 4.77 -0.10 -0.77 117.00 119.72 2k1s n LEU 10 Ca -0.02 0.49 -0.17 0.00 -0.03 0.00 0.00 56.01 56.28 2k1s n LEU 10 Cb 0.55 -0.49 -0.13 0.00 -2.33 0.00 0.00 43.42 41.01 2k1s n LEU 10 CO 0.48 -0.16 -1.07 -1.14 -1.33 0.00 0.00 177.39 174.17 2k1s n ARG 11 N -1.49 0.69 0.16 3.23 0.00 0.50 -3.26 116.66 116.48 2k1s n ARG 11 Ca 0.05 0.18 0.04 0.00 -0.00 0.00 0.00 57.85 58.12 2k1s n ARG 11 Cb 0.23 -1.61 0.12 0.00 0.00 0.00 0.00 32.46 31.20 2k1s n ARG 11 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.63 177.85 2k1s h ASP 12 N 0.02 0.00 0.23 6.15 3.58 -0.67 -2.97 116.42 122.76 2k1s h ASP 12 Ca -0.50 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.95 2k1s h ASP 12 Cb 2.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 43.05 2k1s h ASP 12 CO -0.00 0.45 -1.35 1.17 -2.88 0.00 0.00 179.24 176.63 2k1s n LYS 13 N -3.29 0.37 -1.48 0.28 4.81 0.05 -4.31 118.16 114.59 2k1s n LYS 13 Ca 0.01 -0.06 -0.18 0.00 -0.87 0.00 0.00 58.31 57.21 2k1s n LYS 13 Cb 0.67 -1.56 0.09 0.00 0.02 0.00 0.00 35.03 34.24 2k1s n LYS 13 CO 0.00 0.00 0.00 -0.12 1.17 0.00 0.00 177.40 178.45 2k1s n MET 14 N -2.01 2.84 0.00 1.64 1.56 -1.19 -4.88 117.12 115.07 2k1s n MET 14 Ca 0.00 -3.71 0.00 0.00 -0.27 0.00 0.00 57.70 53.72 2k1s n MET 14 Cb 0.47 -2.10 0.00 0.00 2.15 0.00 0.00 33.22 33.73 2k1s n MET 14 CO 0.00 0.00 0.00 0.54 -0.73 0.00 0.00 175.97 175.78 2k1s n ARG 15 N -0.88 0.00 -1.90 2.12 1.74 -1.13 -4.24 116.66 112.37 2k1s n ARG 15 Ca 0.42 0.15 -0.22 0.00 -0.77 0.00 0.00 57.85 57.43 2k1s n ARG 15 Cb 0.91 -0.85 0.04 0.00 -1.02 0.00 0.00 32.46 31.54 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 -0.49 6.30 0.18 -0.13 0.00 -1.26 -4.72 105.19 105.06 2k1s n GLY 16 Ca 0.00 -2.56 0.06 0.00 0.00 0.00 0.00 46.02 43.52 2k1s n GLY 16 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 2k1s h THR 17 N 2.07 0.70 0.00 2.61 1.35 -1.90 -3.46 112.91 114.28 2k1s h THR 17 Ca 0.34 -1.72 0.00 0.00 -0.55 0.00 0.00 66.41 64.49 2k1s h THR 17 Cb 1.49 2.15 0.00 0.00 -1.73 0.00 0.00 68.15 70.06 2k1s h THR 17 CO 0.71 0.36 0.00 0.61 -0.25 0.00 0.00 175.52 176.95 2k1s n GLY 18 N 0.80 1.47 3.79 5.82 0.00 -1.26 -4.97 105.19 110.84 2k1s n GLY 18 Ca 0.01 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.97 5.14 -0.22 1.61 1.01 -1.26 -4.59 120.40 120.12 2k1s s VAL 19 Ca 0.00 0.79 -0.10 0.00 0.00 0.00 0.00 61.98 62.67 2k1s s VAL 19 Cb 0.00 -3.71 -0.05 0.00 0.00 0.00 0.00 36.38 32.62 2k1s s VAL 19 CO 0.00 0.48 0.13 -0.55 0.00 0.00 0.00 175.10 175.17 2k1s s SER 20 N -0.37 6.05 -0.67 3.32 0.15 -0.74 -4.92 113.70 116.52 2k1s s SER 20 Ca 0.22 0.14 -0.27 0.00 0.70 0.00 0.00 55.95 56.74 2k1s s SER 20 Cb -0.15 -2.08 0.03 0.00 -1.71 0.00 0.00 66.02 62.11 2k1s s SER 20 CO 0.10 0.12 1.23 -0.69 1.20 0.00 0.00 173.24 175.20 2k1s s VAL 21 N 0.74 3.87 -0.36 4.45 1.01 -1.26 -1.51 120.40 127.34 2k1s s VAL 21 Ca 0.07 0.62 -0.16 0.00 0.00 0.00 0.00 61.98 62.51 2k1s s VAL 21 Cb -0.13 -4.83 -0.00 0.00 0.00 0.00 0.00 36.38 31.42 2k1s s VAL 21 CO 0.02 -1.62 0.43 -0.89 0.00 0.00 0.00 175.10 173.04 2k1s s THR 22 N 5.35 5.10 -0.49 3.92 2.01 0.99 -4.99 115.64 127.53 2k1s s THR 22 Ca 0.38 0.09 -0.13 0.00 0.31 0.00 0.00 61.69 62.34 2k1s s THR 22 Cb -0.08 -3.90 0.11 0.00 0.01 0.00 0.00 72.50 68.64 2k1s s THR 22 CO 0.20 -0.19 0.40 -0.60 -0.69 0.00 0.00 174.62 173.74 2k1s s ARG 23 N 2.17 2.78 -0.11 4.92 3.00 -1.26 -1.23 118.95 129.22 2k1s s ARG 23 Ca 0.14 -1.63 0.02 0.00 -1.00 0.00 0.00 55.73 53.27 2k1s s ARG 23 Cb -0.16 -4.08 -0.01 0.00 0.00 0.00 0.00 34.95 30.70 2k1s s ARG 23 CO 0.13 -1.18 -0.19 0.45 0.00 0.00 0.00 175.30 174.51 2k1s s SER 24 N 2.93 3.55 1.77 -2.12 0.15 -1.20 -4.97 113.70 113.82 2k1s s SER 24 Ca 0.04 -0.43 0.00 0.00 0.70 0.00 0.00 55.95 56.26 2k1s s SER 24 Cb -0.27 -1.42 0.00 0.00 -1.71 0.00 0.00 66.02 62.62 2k1s s SER 24 CO 0.02 0.18 0.00 0.61 1.20 0.00 0.00 173.24 175.25 2k1s n GLY 25 N 3.41 1.21 1.90 9.45 0.00 -1.26 -0.77 105.19 119.14 2k1s n GLY 25 Ca -0.18 0.45 0.01 0.00 0.00 0.00 0.00 46.02 46.30 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 11.07 1.49 -4.59 1.61 8.00 -1.26 -5.08 116.55 127.80 2k1s n ASP 26 Ca 0.00 -2.29 -0.34 0.00 0.71 0.00 0.00 54.79 52.88 2k1s n ASP 26 Cb 0.00 -0.38 -0.11 0.00 -0.02 0.00 0.00 41.12 40.60 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 -2.82 4.72 -0.61 -2.24 0.01 0.05 -4.94 114.94 109.10 2k1s s ASN 27 Ca 0.33 -0.01 -0.20 0.00 -0.71 0.00 0.00 52.86 52.27 2k1s s ASN 27 Cb 0.37 -1.24 0.09 0.00 0.41 0.00 0.00 41.25 40.87 2k1s s ASN 27 CO -0.10 0.35 0.79 -0.63 -1.51 0.00 0.00 177.10 176.00 2k1s s ILE 28 N -0.75 4.65 -0.34 0.60 -1.09 -1.03 -3.21 121.20 120.04 2k1s s ILE 28 Ca 0.11 -0.74 -0.11 0.00 -2.23 0.00 0.00 60.65 57.68 2k1s s ILE 28 Cb -0.11 -4.54 -0.00 0.00 -1.58 0.00 0.00 42.46 36.22 2k1s s ILE 28 CO 0.02 -1.22 0.20 -0.63 -1.23 0.00 0.00 174.94 172.08 2k1s s ILE 29 N 3.15 4.85 -0.57 2.92 1.01 -0.37 -0.94 121.20 131.25 2k1s s ILE 29 Ca 0.15 -0.44 -0.21 0.00 0.00 0.00 0.00 60.65 60.15 2k1s s ILE 29 Cb -0.21 -3.53 0.07 0.00 0.01 0.00 0.00 42.46 38.80 2k1s s ILE 29 CO 0.08 -0.03 0.78 -0.76 0.00 0.00 0.00 174.94 175.01 2k1s s LEU 30 N 1.64 4.77 -0.67 2.97 1.02 0.26 -0.01 118.68 128.66 2k1s s LEU 30 Ca 0.05 -0.95 -0.26 0.00 0.02 0.00 0.00 54.13 52.99 2k1s s LEU 30 Cb -0.18 -2.48 0.04 0.00 0.02 0.00 0.00 46.19 43.59 2k1s s LEU 30 CO 0.08 -1.13 1.18 0.21 0.02 0.00 0.00 176.35 176.70 2k1s s ASN 31 N 3.17 6.25 -0.45 2.29 3.84 -0.57 -2.15 114.94 127.33 2k1s s ASN 31 Ca 0.19 -0.38 -0.10 0.00 0.21 0.00 0.00 52.86 52.78 2k1s s ASN 31 Cb -0.19 -2.52 0.09 0.00 -0.55 0.00 0.00 41.25 38.08 2k1s s ASN 31 CO 0.12 -1.63 0.31 -0.04 -2.79 0.00 0.00 177.10 173.07 2k1s s MET 32 N 5.11 2.63 0.49 0.43 -1.94 -0.66 -1.79 119.30 123.57 2k1s s MET 32 Ca 0.35 -1.55 -0.23 0.00 -1.71 0.00 0.00 55.69 52.55 2k1s s MET 32 Cb -0.10 -3.89 -0.06 0.00 2.01 0.00 0.00 34.83 32.79 2k1s s MET 32 CO 0.17 -1.05 1.31 -2.14 -0.01 0.00 0.00 175.02 173.30 2k1s s PRO 33 N 1.44 3.50 0.59 2.03 0.02 -1.26 0.29 135.00 141.61 2k1s s PRO 33 Ca 0.04 2.12 0.29 0.00 0.02 0.00 0.00 61.00 63.48 2k1s s PRO 33 Cb -0.24 -2.42 1.71 0.00 0.02 0.00 0.00 34.50 33.56 2k1s s PRO 33 CO 0.02 -0.87 2.13 -2.95 -0.33 0.00 0.00 177.00 175.00 2k1s h ASN 34 N 1.91 0.00 -0.45 2.53 -1.07 -1.53 -2.15 115.58 114.81 2k1s h ASN 34 Ca -0.50 0.00 -0.03 0.00 0.07 0.00 0.00 56.30 55.84 2k1s h ASN 34 Cb 1.27 0.00 -0.02 0.00 -2.07 0.00 0.00 38.32 37.50 2k1s h ASN 34 CO 0.59 0.00 0.18 0.78 0.07 0.00 0.00 177.43 179.06 2k1s h ASN 35 N 0.00 0.67 -0.25 6.14 -0.26 -1.84 0.18 115.58 120.22 2k1s h ASN 35 Ca 0.07 -0.09 0.00 0.00 -0.56 0.00 0.00 56.30 55.72 2k1s h ASN 35 Cb 0.40 -0.17 0.00 0.00 -1.06 0.00 0.00 38.32 37.49 2k1s h ASN 35 CO -0.00 0.62 0.00 1.33 -1.06 0.00 0.00 177.43 178.32 2k1s n VAL 36 N -4.33 0.40 -0.02 2.81 0.24 -0.82 -4.51 118.33 112.11 2k1s n VAL 36 Ca 0.04 -0.70 -0.04 0.00 -2.04 0.00 0.00 64.34 61.60 2k1s n VAL 36 Cb 0.17 1.03 -0.01 0.00 -1.47 0.00 0.00 33.84 33.55 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 1.09 0.22 -4.40 3.34 -1.04 -1.03 -3.30 114.28 109.16 2k1s n THR 37 Ca 0.14 -0.06 -0.26 0.00 -2.04 0.00 0.00 64.05 61.83 2k1s n THR 37 Cb 0.49 -1.32 -0.09 0.00 -1.82 0.00 0.00 70.33 67.59 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 -2.07 2.55 0.00 -1.42 0.08 0.59 -2.19 117.98 115.53 2k1s s PHE 38 Ca -0.05 -0.61 0.00 0.00 0.12 0.00 0.00 56.93 56.39 2k1s s PHE 38 Cb 0.02 -1.80 0.00 0.00 -0.57 0.00 0.00 43.02 40.67 2k1s s PHE 38 CO 0.07 0.36 0.00 -3.47 -0.10 0.00 0.00 175.22 172.08 2k1s n ASP 39 N -1.06 0.00 -0.36 1.36 -0.08 -0.27 -4.46 116.55 111.68 2k1s n ASP 39 Ca -0.03 0.00 -0.01 0.00 -1.51 0.00 0.00 54.79 53.23 2k1s n ASP 39 Cb 0.65 0.00 0.13 0.00 2.34 0.00 0.00 41.12 44.25 2k1s n ASP 39 CO 0.00 0.00 0.00 0.28 0.12 0.00 0.00 177.20 177.60 2k1s h SER 40 N 0.00 1.11 -5.20 1.67 0.02 -1.94 -3.46 113.55 105.75 2k1s h SER 40 Ca 0.00 -0.03 -0.11 0.00 -0.84 0.00 0.00 61.79 60.81 2k1s h SER 40 Cb 0.00 -0.27 -0.03 0.00 0.14 0.00 0.00 62.40 62.24 2k1s h SER 40 CO 0.00 0.80 0.10 -0.55 -1.14 0.00 0.00 176.83 176.04 2k1s s SER 41 N -6.13 0.35 0.95 3.07 0.15 -1.26 -5.14 113.70 105.68 2k1s s SER 41 Ca -0.13 -1.26 0.00 0.00 0.70 0.00 0.00 55.95 55.26 2k1s s SER 41 Cb 0.18 0.78 0.00 0.00 -1.71 0.00 0.00 66.02 65.27 2k1s s SER 41 CO 0.81 -1.54 0.00 -0.24 1.20 0.00 0.00 173.24 173.47 2k1s n SER 42 N -1.40 -3.24 -3.61 5.45 2.88 -1.26 -3.94 113.62 108.50 2k1s n SER 42 Ca -0.05 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 57.12 2k1s n SER 42 Cb 0.60 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 64.05 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 1.72 5.16 -3.25 -1.46 0.00 -1.26 -4.81 120.51 116.61 2k1s n ALA 43 Ca 0.00 -4.73 -0.46 0.00 0.00 0.00 0.00 53.44 48.25 2k1s n ALA 43 Cb 0.00 -1.76 -0.05 0.00 0.00 0.00 0.00 19.45 17.64 2k1s n ALA 43 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 2k1s s THR 44 N -3.47 5.16 -0.30 0.00 -4.23 -1.25 -4.97 115.64 106.58 2k1s s THR 44 Ca 0.38 -1.39 -0.28 0.00 -1.18 0.00 0.00 61.69 59.21 2k1s s THR 44 Cb 0.15 -4.34 -0.02 0.00 1.34 0.00 0.00 72.50 69.62 2k1s s THR 44 CO -0.02 -0.88 1.82 -0.76 -0.54 0.00 0.00 174.62 174.24 2k1s s LEU 45 N 1.75 3.55 0.57 4.79 1.43 -1.26 -1.12 118.68 128.39 2k1s s LEU 45 Ca 0.04 1.42 -0.14 0.00 -1.03 0.00 0.00 54.13 54.42 2k1s s LEU 45 Cb -0.29 -3.53 -0.05 0.00 0.03 0.00 0.00 46.19 42.35 2k1s s LEU 45 CO 0.04 -1.67 1.02 -1.59 0.23 0.00 0.00 176.35 174.37 2k1s s LYS 46 N 5.60 3.67 0.26 1.70 -2.85 -0.93 -4.77 119.74 122.41 2k1s s LYS 46 Ca 0.81 0.93 -0.05 0.00 -1.00 0.00 0.00 55.97 56.66 2k1s s LYS 46 Cb -0.24 -2.09 0.51 0.00 -2.06 0.00 0.00 37.83 33.95 2k1s s LYS 46 CO 0.34 -0.51 1.62 -1.35 0.10 0.00 0.00 175.35 175.55 2k1s h PRO 47 N 0.34 0.09 -0.49 1.78 0.11 -1.94 0.24 132.00 132.13 2k1s h PRO 47 Ca -0.46 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 65.63 2k1s h PRO 47 Cb 1.19 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 2k1s h PRO 47 CO 0.61 0.06 0.24 0.00 -0.21 0.00 0.00 178.00 178.70 2k1s h ALA 48 N 1.78 0.64 -0.66 -0.75 0.00 -1.93 -1.44 119.26 116.90 2k1s h ALA 48 Ca 0.46 -0.12 -0.09 0.00 0.00 0.00 0.00 54.91 55.17 2k1s h ALA 48 Cb 0.84 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.41 2k1s h ALA 48 CO -0.73 0.19 0.08 0.78 0.00 0.00 0.00 179.25 179.57 2k1s h GLY 49 N 0.65 1.19 0.94 0.00 0.00 -0.96 -0.87 103.07 104.03 2k1s h GLY 49 Ca 0.17 -0.82 0.01 0.00 0.00 0.00 0.00 47.33 46.69 2k1s h GLY 49 CO -0.02 0.76 0.09 0.00 0.00 0.00 0.00 176.54 177.36 2k1s h ALA 50 N 1.04 0.20 -0.78 3.60 0.00 -0.36 0.73 119.26 123.69 2k1s h ALA 50 Ca 0.20 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 2k1s h ALA 50 Cb 0.48 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 2k1s h ALA 50 CO 0.02 -0.34 0.43 -0.91 0.00 0.00 0.00 179.25 178.44 2k1s h ASN 51 N 0.19 0.97 -0.04 0.00 -0.26 -1.11 -0.46 115.58 114.85 2k1s h ASN 51 Ca 0.07 -0.10 0.01 0.00 -0.56 0.00 0.00 56.30 55.72 2k1s h ASN 51 Cb 0.01 -0.25 -0.01 0.00 -1.06 0.00 0.00 38.32 37.01 2k1s h ASN 51 CO -0.04 0.79 -0.03 0.74 -1.06 0.00 0.00 177.43 177.83 2k1s h THR 52 N 1.07 0.92 -0.32 2.81 2.02 -0.71 -1.79 112.91 116.91 2k1s h THR 52 Ca 0.27 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.42 2k1s h THR 52 Cb 0.03 0.92 -0.02 0.00 -1.74 0.00 0.00 68.15 67.34 2k1s h THR 52 CO -0.04 0.00 0.06 -0.07 0.37 0.00 0.00 175.52 175.83 2k1s h LEU 53 N -0.02 0.43 -0.64 2.58 3.38 -0.57 -2.39 115.31 118.07 2k1s h LEU 53 Ca 0.03 -0.06 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 2k1s h LEU 53 Cb 0.06 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 2k1s h LEU 53 CO -0.06 0.46 0.29 0.74 0.09 0.00 0.00 178.44 179.96 2k1s h THR 54 N 0.47 1.23 -0.61 0.22 2.02 -0.54 0.11 112.91 115.80 2k1s h THR 54 Ca 0.11 -0.66 -0.02 0.00 0.77 0.00 0.00 66.41 66.61 2k1s h THR 54 Cb 0.22 0.48 -0.03 0.00 -1.74 0.00 0.00 68.15 67.08 2k1s h THR 54 CO -0.00 0.27 0.31 1.23 0.37 0.00 0.00 175.52 177.69 2k1s h GLY 55 N 0.89 0.92 0.98 2.16 0.00 -0.85 -0.83 103.07 106.33 2k1s h GLY 55 Ca 0.22 -0.44 -0.04 0.00 0.00 0.00 0.00 47.33 47.07 2k1s h GLY 55 CO -0.02 0.42 0.19 -2.08 0.00 0.00 0.00 176.54 175.05 2k1s h VAL 56 N 0.83 1.23 -0.83 4.60 2.07 -1.16 -2.68 116.25 120.30 2k1s h VAL 56 Ca 0.21 -0.74 0.01 0.00 0.82 0.00 0.00 66.70 67.00 2k1s h VAL 56 Cb 0.09 0.71 -0.04 0.00 -1.52 0.00 0.00 31.29 30.53 2k1s h VAL 56 CO -0.03 0.28 0.55 0.00 0.02 0.00 0.00 177.57 178.39 2k1s h ALA 57 N 1.04 1.40 -0.28 1.67 0.00 -0.41 0.45 119.26 123.13 2k1s h ALA 57 Ca 0.17 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 55.03 2k1s h ALA 57 Cb 0.24 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2k1s h ALA 57 CO -0.01 0.55 0.16 0.52 0.00 0.00 0.00 179.25 180.48 2k1s h MET 58 N 1.13 0.33 -0.54 0.00 2.86 -0.89 0.69 114.93 118.51 2k1s h MET 58 Ca 0.30 -0.02 -0.04 0.00 -2.06 0.00 0.00 59.70 57.88 2k1s h MET 58 Cb -0.13 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 31.44 2k1s h MET 58 CO -0.07 0.22 0.18 0.28 1.06 0.00 0.00 176.91 178.58 2k1s h VAL 59 N 0.34 1.23 0.00 -2.22 2.07 -1.06 -0.96 116.25 115.65 2k1s h VAL 59 Ca 0.11 -0.77 -0.01 0.00 0.82 0.00 0.00 66.70 66.84 2k1s h VAL 59 Cb -0.01 0.72 -0.00 0.00 -1.52 0.00 0.00 31.29 30.48 2k1s h VAL 59 CO -0.05 0.29 -0.06 -0.07 0.02 0.00 0.00 177.57 177.70 2k1s h LEU 60 N 0.74 0.00 0.24 2.57 3.38 -0.65 -0.11 115.31 121.48 2k1s h LEU 60 Ca 0.18 0.00 -0.34 0.00 0.09 0.00 0.00 57.88 57.81 2k1s h LEU 60 Cb 0.26 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.05 2k1s h LEU 60 CO -0.01 0.06 -1.53 0.50 0.09 0.00 0.00 178.44 177.55 2k1s h LYS 61 N 0.00 0.50 0.00 1.13 3.64 -0.32 -3.31 116.57 118.21 2k1s h LYS 61 Ca -0.00 -0.86 -0.14 0.00 -1.27 0.00 0.00 60.65 58.39 2k1s h LYS 61 Cb 0.47 0.32 -0.02 0.00 -0.41 0.00 0.00 32.23 32.59 2k1s h LYS 61 CO 0.01 1.41 -0.65 0.93 -2.27 0.00 0.00 179.45 178.88 2k1s h GLU 62 N 0.12 0.00 -3.31 1.90 4.39 -0.74 -3.35 114.58 113.59 2k1s h GLU 62 Ca -0.28 0.00 -0.65 0.00 0.34 0.00 0.00 59.36 58.78 2k1s h GLU 62 Cb 2.14 0.00 -0.40 0.00 -0.10 0.00 0.00 28.75 30.39 2k1s h GLU 62 CO 0.25 0.65 -0.53 0.71 -1.16 0.00 0.00 179.01 178.92 2k1s s TYR 63 N -3.46 3.39 -0.62 4.33 2.02 -0.10 -4.96 117.35 117.96 2k1s s TYR 63 Ca -0.01 -3.16 0.03 0.00 -0.37 0.00 0.00 57.07 53.57 2k1s s TYR 63 Cb 0.12 -2.87 0.22 0.00 -0.40 0.00 0.00 41.96 39.03 2k1s s TYR 63 CO 0.76 -0.69 0.95 -0.35 -1.57 0.00 0.00 175.55 174.65 2k1s n PRO 64 N 2.74 1.91 -0.36 -1.71 -0.04 -1.25 -3.60 135.00 132.69 2k1s n PRO 64 Ca 0.11 -0.87 0.08 0.00 -0.04 0.00 0.00 63.50 62.78 2k1s n PRO 64 Cb 0.34 -1.62 0.22 0.00 -0.04 0.00 0.00 33.50 32.40 2k1s n PRO 64 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 2k1s n LYS 65 N 0.14 2.35 -4.43 0.54 4.76 -1.26 -4.98 118.16 115.28 2k1s n LYS 65 Ca 0.10 -2.80 -0.35 0.00 -2.87 0.00 0.00 58.31 52.40 2k1s n LYS 65 Cb 0.60 -1.74 -0.10 0.00 -1.84 0.00 0.00 35.03 31.94 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 -2.88 4.13 -0.21 -0.18 -4.23 -1.24 -2.25 115.64 108.78 2k1s s THR 66 Ca 0.39 -0.31 -0.14 0.00 -1.18 0.00 0.00 61.69 60.45 2k1s s THR 66 Cb 0.33 -2.73 -0.04 0.00 1.34 0.00 0.00 72.50 71.39 2k1s s THR 66 CO 0.06 0.59 0.33 0.00 -0.54 0.00 0.00 174.62 175.06 2k1s s ALA 67 N -0.71 3.57 -0.62 3.99 0.00 0.22 -4.87 121.76 123.35 2k1s s ALA 67 Ca 0.11 -0.63 -0.16 0.00 0.00 0.00 0.00 51.96 51.28 2k1s s ALA 67 Cb -0.12 -2.54 0.15 0.00 0.00 0.00 0.00 23.12 20.61 2k1s s ALA 67 CO 0.02 -0.26 0.60 0.08 0.00 0.00 0.00 175.76 176.20 2k1s s VAL 68 N 1.22 5.24 -0.53 0.00 1.01 0.16 -1.10 120.40 126.40 2k1s s VAL 68 Ca 0.16 -1.65 -0.22 0.00 0.00 0.00 0.00 61.98 60.27 2k1s s VAL 68 Cb -0.14 -4.40 0.05 0.00 0.00 0.00 0.00 36.38 31.89 2k1s s VAL 68 CO 0.07 -0.95 0.78 0.21 0.00 0.00 0.00 175.10 175.21 2k1s s ASN 69 N 3.29 6.28 -0.48 3.32 3.84 -0.34 -0.47 114.94 130.39 2k1s s ASN 69 Ca 0.08 -0.62 -0.11 0.00 0.21 0.00 0.00 52.86 52.41 2k1s s ASN 69 Cb -0.24 -2.36 0.11 0.00 -0.55 0.00 0.00 41.25 38.21 2k1s s ASN 69 CO 0.01 -1.06 0.38 -0.69 -2.79 0.00 0.00 177.10 172.94 2k1s s VAL 70 N 3.29 4.51 -0.27 -5.21 1.01 0.62 -0.23 120.40 124.12 2k1s s VAL 70 Ca 0.23 -1.63 -0.11 0.00 0.00 0.00 0.00 61.98 60.46 2k1s s VAL 70 Cb -0.16 -3.91 -0.05 0.00 0.00 0.00 0.00 36.38 32.27 2k1s s VAL 70 CO 0.16 -0.75 0.20 -0.63 0.00 0.00 0.00 175.10 174.07 2k1s s ILE 71 N 1.44 5.31 -0.30 2.22 1.01 -0.05 -0.39 121.20 130.44 2k1s s ILE 71 Ca 0.05 0.21 -0.18 0.00 0.00 0.00 0.00 60.65 60.73 2k1s s ILE 71 Cb -0.27 -3.54 -0.02 0.00 0.01 0.00 0.00 42.46 38.65 2k1s s ILE 71 CO 0.01 0.26 0.52 -0.83 0.00 0.00 0.00 174.94 174.90 2k1s s GLY 72 N 1.58 1.83 0.27 6.18 0.00 0.58 -0.79 107.32 116.97 2k1s s GLY 72 Ca 0.08 -0.75 0.08 0.00 0.00 0.00 0.00 44.72 44.13 2k1s s GLY 72 CO 0.09 1.26 0.14 -0.19 0.00 0.00 0.00 173.10 174.40 2k1s s TYR 73 N 2.36 2.91 -0.07 1.90 2.02 -0.04 -0.73 117.35 125.71 2k1s s TYR 73 Ca 0.20 -0.20 -0.32 0.00 -0.37 0.00 0.00 57.07 56.39 2k1s s TYR 73 Cb -0.15 -1.40 0.13 0.00 -0.40 0.00 0.00 41.96 40.13 2k1s s TYR 73 CO 0.11 0.50 1.25 -0.08 -1.57 0.00 0.00 175.55 175.76 2k1s s THR 74 N -2.25 0.00 0.85 -0.71 -1.32 -0.58 -3.03 115.64 108.61 2k1s s THR 74 Ca 0.34 -0.16 -0.09 0.00 -1.21 0.00 0.00 61.69 60.57 2k1s s THR 74 Cb -0.07 -1.67 0.19 0.00 -1.51 0.00 0.00 72.50 69.44 2k1s s THR 74 CO 0.23 0.00 1.17 -0.90 -2.21 0.00 0.00 174.62 172.91 2k1s n ASP 75 N -0.36 0.66 -4.48 8.08 5.75 -1.26 -2.00 116.55 122.94 2k1s n ASP 75 Ca -0.06 -1.77 -0.44 0.00 -0.01 0.00 0.00 54.79 52.52 2k1s n ASP 75 Cb 0.61 -0.84 -0.01 0.00 -1.03 0.00 0.00 41.12 39.86 2k1s n ASP 75 CO 0.00 0.00 0.00 -0.44 -0.11 0.00 0.00 177.20 176.65 2k1s s SER 76 N -5.44 6.95 0.04 -1.12 0.01 -1.26 -4.71 113.70 108.16 2k1s s SER 76 Ca 0.70 -2.71 -0.17 0.00 1.31 0.00 0.00 55.95 55.08 2k1s s SER 76 Cb -0.03 -2.42 -0.23 0.00 0.21 0.00 0.00 66.02 63.55 2k1s s SER 76 CO 0.48 -0.87 1.15 0.74 0.41 0.00 0.00 173.24 175.14 2k1s h THR 77 N 5.05 1.35 0.00 1.44 2.02 -1.98 -3.45 112.91 117.35 2k1s h THR 77 Ca 0.30 -2.15 0.00 0.00 0.77 0.00 0.00 66.41 65.33 2k1s h THR 77 Cb 0.91 2.48 0.00 0.00 -1.74 0.00 0.00 68.15 69.80 2k1s h THR 77 CO 1.25 0.65 0.00 0.61 0.37 0.00 0.00 175.52 178.39 2k1s n GLY 78 N 1.06 -0.08 3.76 2.16 0.00 -1.26 -5.13 105.19 105.70 2k1s n GLY 78 Ca -0.11 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.84 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 -3.90 0.16 0.10 -0.02 0.00 -1.26 -5.03 107.32 97.36 2k1s s GLY 79 Ca 0.00 -0.54 -0.35 0.00 0.00 0.00 0.00 44.72 43.83 2k1s s GLY 79 CO 0.00 -0.30 1.56 0.84 0.00 0.00 0.00 173.10 175.20 2k1s h HIS 80 N 2.10 -1.49 -0.31 1.90 2.76 -1.98 -0.13 115.15 117.99 2k1s h HIS 80 Ca -0.22 0.03 -0.04 0.00 -2.20 0.00 0.00 60.37 57.94 2k1s h HIS 80 Cb 1.25 0.61 -0.01 0.00 1.55 0.00 0.00 27.41 30.81 2k1s h HIS 80 CO 0.44 -0.64 0.05 -0.44 -1.30 0.00 0.00 177.93 176.04 2k1s h ASP 81 N -0.88 0.49 -0.46 3.26 3.32 -1.99 -1.82 116.42 118.35 2k1s h ASP 81 Ca -0.03 -0.26 0.06 0.00 0.02 0.00 0.00 57.03 56.82 2k1s h ASP 81 Cb 0.82 -0.13 -0.05 0.00 0.22 0.00 0.00 39.33 40.19 2k1s h ASP 81 CO -0.19 0.62 0.15 -0.07 -1.72 0.00 0.00 179.24 178.03 2k1s h LEU 82 N 0.34 0.13 -0.05 1.55 3.38 -1.93 -1.45 115.31 117.28 2k1s h LEU 82 Ca 0.09 0.06 -0.07 0.00 0.09 0.00 0.00 57.88 58.05 2k1s h LEU 82 Cb 0.34 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 2k1s h LEU 82 CO 0.01 0.11 -0.35 0.78 0.09 0.00 0.00 178.44 179.07 2k1s h ASN 83 N 0.31 0.00 -0.47 -0.43 4.21 -0.98 0.11 115.58 118.33 2k1s h ASN 83 Ca 0.22 0.00 -0.11 0.00 1.21 0.00 0.00 56.30 57.61 2k1s h ASN 83 Cb 0.23 0.00 -0.01 0.00 -1.12 0.00 0.00 38.32 37.42 2k1s h ASN 83 CO -0.24 0.35 -0.15 0.24 -1.29 0.00 0.00 177.43 176.34 2k1s h MET 84 N 0.00 0.92 0.04 0.81 2.86 -0.78 -1.07 114.93 117.72 2k1s h MET 84 Ca -0.00 -0.37 -0.23 0.00 -2.06 0.00 0.00 59.70 57.04 2k1s h MET 84 Cb 1.25 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.85 2k1s h MET 84 CO 0.05 1.03 -1.06 0.07 1.06 0.00 0.00 176.91 178.06 2k1s h ARG 85 N 0.77 0.10 -0.42 1.72 0.11 -1.21 -2.51 114.38 112.93 2k1s h ARG 85 Ca 0.11 -0.16 0.01 0.00 0.10 0.00 0.00 59.98 60.04 2k1s h ARG 85 Cb 0.71 0.06 -0.02 0.00 1.11 0.00 0.00 29.97 31.83 2k1s h ARG 85 CO 0.05 1.06 0.27 1.25 0.10 0.00 0.00 179.97 182.70 2k1s h LEU 86 N 0.03 0.46 -0.54 0.08 5.85 -0.67 0.50 115.31 121.01 2k1s h LEU 86 Ca -0.05 -0.01 -0.15 0.00 0.84 0.00 0.00 57.88 58.51 2k1s h LEU 86 Cb 1.79 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 42.71 2k1s h LEU 86 CO 0.15 0.33 -0.44 0.77 -0.34 0.00 0.00 178.44 178.91 2k1s h SER 87 N 0.55 0.73 -0.58 1.25 4.64 -1.27 -2.17 113.55 116.69 2k1s h SER 87 Ca 0.16 -0.35 -0.04 0.00 -0.47 0.00 0.00 61.79 61.09 2k1s h SER 87 Cb -0.04 -0.21 -0.03 0.00 -0.31 0.00 0.00 62.40 61.82 2k1s h SER 87 CO -0.05 1.07 0.21 -0.61 -0.87 0.00 0.00 176.83 176.58 2k1s h GLN 88 N 0.54 0.88 -0.45 4.77 5.75 -0.96 -0.89 115.11 124.75 2k1s h GLN 88 Ca 0.04 -0.17 0.00 0.00 -0.15 0.00 0.00 58.65 58.37 2k1s h GLN 88 Cb 0.99 -0.14 -0.02 0.00 1.07 0.00 0.00 27.48 29.38 2k1s h GLN 88 CO 0.09 0.77 0.29 1.96 -2.65 0.00 0.00 178.83 179.30 2k1s h GLN 89 N 0.81 0.60 -0.53 1.69 4.20 0.09 0.15 115.11 122.11 2k1s h GLN 89 Ca 0.19 -0.04 -0.02 0.00 0.06 0.00 0.00 58.65 58.84 2k1s h GLN 89 Cb 0.23 -0.13 -0.02 0.00 0.30 0.00 0.00 27.48 27.86 2k1s h GLN 89 CO -0.01 0.41 0.27 0.00 -0.67 0.00 0.00 178.83 178.83 2k1s h ARG 90 N 0.61 0.76 -0.48 1.46 3.08 -1.09 0.38 114.38 119.10 2k1s h ARG 90 Ca 0.16 -0.10 -0.11 0.00 0.07 0.00 0.00 59.98 60.01 2k1s h ARG 90 Cb -0.05 -0.14 -0.02 0.00 0.08 0.00 0.00 29.97 29.84 2k1s h ARG 90 CO -0.03 0.61 -0.12 0.00 -1.07 0.00 0.00 179.97 179.35 2k1s h ALA 91 N 1.11 0.88 -0.52 0.04 0.00 -0.99 -2.72 119.26 117.05 2k1s h ALA 91 Ca 0.18 -0.34 -0.12 0.00 0.00 0.00 0.00 54.91 54.63 2k1s h ALA 91 Cb 0.09 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2k1s h ALA 91 CO -0.03 0.64 -0.15 0.22 0.00 0.00 0.00 179.25 179.93 2k1s h ASP 92 N 0.80 1.03 -0.43 0.00 3.58 -0.19 -1.76 116.42 119.46 2k1s h ASP 92 Ca 0.13 -0.36 0.01 0.00 0.42 0.00 0.00 57.03 57.22 2k1s h ASP 92 Cb 0.65 -0.28 -0.02 0.00 1.72 0.00 0.00 39.33 41.39 2k1s h ASP 92 CO 0.05 1.16 0.27 -1.28 -2.88 0.00 0.00 179.24 176.56 2k1s h SER 93 N 0.90 0.46 -0.14 2.28 0.87 -0.15 0.16 113.55 117.92 2k1s h SER 93 Ca 0.13 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.68 2k1s h SER 93 Cb 0.73 -0.11 -0.01 0.00 -0.44 0.00 0.00 62.40 62.57 2k1s h SER 93 CO 0.06 0.33 0.09 0.58 -0.53 0.00 0.00 176.83 177.36 2k1s h VAL 94 N 0.55 1.04 -0.21 2.23 2.07 -1.33 -1.54 116.25 119.05 2k1s h VAL 94 Ca 0.16 -0.07 0.02 0.00 0.82 0.00 0.00 66.70 67.64 2k1s h VAL 94 Cb -0.04 0.83 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 2k1s h VAL 94 CO -0.05 0.03 0.08 0.00 0.02 0.00 0.00 177.57 177.65 2k1s h ALA 95 N 1.05 0.24 -0.79 1.67 0.00 -0.92 -1.26 119.26 119.25 2k1s h ALA 95 Ca 0.05 0.02 0.01 0.00 0.00 0.00 0.00 54.91 54.99 2k1s h ALA 95 Cb -0.02 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.73 2k1s h ALA 95 CO -0.01 -0.34 0.53 0.77 0.00 0.00 0.00 179.25 180.20 2k1s h SER 96 N 0.19 0.89 -0.31 0.00 0.02 -0.54 0.22 113.55 114.03 2k1s h SER 96 Ca 0.09 -0.02 -0.02 0.00 -0.84 0.00 0.00 61.79 61.00 2k1s h SER 96 Cb 0.05 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.36 2k1s h SER 96 CO -0.09 0.64 0.11 0.00 -1.14 0.00 0.00 176.83 176.35 2k1s h ALA 97 N 1.51 0.40 -0.27 3.77 0.00 -0.81 -1.29 119.26 122.57 2k1s h ALA 97 Ca 0.30 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 2k1s h ALA 97 Cb -0.08 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 2k1s h ALA 97 CO -0.07 0.01 0.13 -0.07 0.00 0.00 0.00 179.25 179.26 2k1s h LEU 98 N 0.34 0.34 -0.86 0.00 3.38 -0.20 -2.21 115.31 116.11 2k1s h LEU 98 Ca 0.10 -0.11 0.05 0.00 0.09 0.00 0.00 57.88 58.01 2k1s h LEU 98 Cb 0.21 -0.09 -0.06 0.00 0.09 0.00 0.00 40.66 40.82 2k1s h LEU 98 CO -0.01 0.35 0.54 0.40 0.09 0.00 0.00 178.44 179.82 2k1s h ILE 99 N 0.30 1.10 0.00 1.22 2.04 -0.52 -0.75 117.51 120.90 2k1s h ILE 99 Ca 0.09 -0.35 -0.04 0.00 1.00 0.00 0.00 64.86 65.56 2k1s h ILE 99 Cb 0.10 -0.02 -0.01 0.00 -0.74 0.00 0.00 36.82 36.15 2k1s h ILE 99 CO -0.01 0.19 -0.19 0.74 0.00 0.00 0.00 178.15 178.87 2k1s h THR 100 N 1.03 1.10 -0.00 -0.27 2.02 -0.91 -0.84 112.91 115.04 2k1s h THR 100 Ca 0.36 -0.66 0.00 0.00 0.77 0.00 0.00 66.41 66.87 2k1s h THR 100 Cb 0.08 1.36 0.00 0.00 -1.74 0.00 0.00 68.15 67.85 2k1s h THR 100 CO -0.14 0.19 -0.09 0.00 0.37 0.00 0.00 175.52 175.85 2k1s n GLN 101 N -4.26 0.71 0.00 6.66 1.13 -0.41 -4.88 117.38 116.33 2k1s n GLN 101 Ca -0.02 -0.21 0.00 0.00 -1.94 0.00 0.00 57.00 54.82 2k1s n GLN 101 Cb 0.25 -1.50 0.00 0.00 0.11 0.00 0.00 30.24 29.11 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 1.26 1.78 3.72 1.08 0.00 -0.32 -4.97 105.19 107.74 2k1s n GLY 102 Ca 0.15 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.81 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 5.32 0.13 1.61 1.01 -0.49 -4.82 120.40 121.16 2k1s s VAL 103 Ca 0.00 0.48 -0.31 0.00 0.00 0.00 0.00 61.98 62.15 2k1s s VAL 103 Cb 0.00 -3.60 -0.10 0.00 0.00 0.00 0.00 36.38 32.67 2k1s s VAL 103 CO 0.00 0.38 1.80 -1.81 0.00 0.00 0.00 175.10 175.47 2k1s s ASP 104 N 0.53 6.43 0.46 3.32 1.11 -1.26 -3.94 116.67 123.33 2k1s s ASP 104 Ca 0.15 2.75 0.16 0.00 0.18 0.00 0.00 52.55 55.78 2k1s s ASP 104 Cb -0.13 -2.57 1.08 0.00 1.07 0.00 0.00 42.92 42.37 2k1s s ASP 104 CO 0.03 -0.99 2.03 0.00 1.18 0.00 0.00 175.17 177.42 2k1s h ALA 105 N 8.30 1.72 0.00 5.23 0.00 -1.94 -1.49 119.26 131.08 2k1s h ALA 105 Ca -0.45 -0.14 -0.02 0.00 0.00 0.00 0.00 54.91 54.30 2k1s h ALA 105 Cb 1.21 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 2k1s h ALA 105 CO 0.95 0.19 -0.12 0.77 0.00 0.00 0.00 179.25 181.04 2k1s h SER 106 N 0.00 0.00 0.60 0.00 0.02 -2.02 -1.66 113.55 110.49 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 0.27 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.81 2k1s h SER 106 CO 0.02 0.12 -0.60 0.54 -1.14 0.00 0.00 176.83 175.77 2k1s n ARG 107 N -3.83 0.12 -3.93 3.45 1.74 -0.58 -4.87 116.66 108.76 2k1s n ARG 107 Ca -0.02 0.02 -0.35 0.00 -0.77 0.00 0.00 57.85 56.73 2k1s n ARG 107 Cb 0.22 -1.57 -0.09 0.00 -1.02 0.00 0.00 32.46 30.00 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 -3.07 5.03 -0.28 0.55 1.01 -0.63 0.37 121.20 124.19 2k1s s ILE 108 Ca 0.09 0.05 0.01 0.00 0.00 0.00 0.00 60.65 60.79 2k1s s ILE 108 Cb 0.16 -3.26 0.08 0.00 0.01 0.00 0.00 42.46 39.45 2k1s s ILE 108 CO 0.72 0.49 0.02 -0.60 0.00 0.00 0.00 174.94 175.56 2k1s s ARG 109 N 0.09 1.30 -0.16 2.79 6.06 0.38 -4.93 118.95 124.48 2k1s s ARG 109 Ca 0.07 -1.19 -0.14 0.00 -2.50 0.00 0.00 55.73 51.96 2k1s s ARG 109 Cb -0.12 -2.55 -0.05 0.00 0.06 0.00 0.00 34.95 32.30 2k1s s ARG 109 CO 0.00 -0.78 0.32 0.95 -2.50 0.00 0.00 175.30 173.29 2k1s s THR 110 N 1.36 5.29 -0.11 4.11 -4.23 -1.26 -0.28 115.64 120.53 2k1s s THR 110 Ca 0.02 0.59 -0.03 0.00 -1.18 0.00 0.00 61.69 61.10 2k1s s THR 110 Cb -0.18 -3.66 0.04 0.00 1.34 0.00 0.00 72.50 70.04 2k1s s THR 110 CO -0.12 0.37 0.06 -1.10 -0.54 0.00 0.00 174.62 173.29 2k1s s GLN 111 N 0.59 0.15 -0.52 3.99 -0.21 0.48 -4.97 119.66 119.17 2k1s s GLN 111 Ca 0.17 0.09 -0.22 0.00 0.02 0.00 0.00 55.36 55.43 2k1s s GLN 111 Cb -0.13 -1.21 0.05 0.00 1.00 0.00 0.00 33.01 32.71 2k1s s GLN 111 CO 0.05 -0.48 0.79 0.20 -2.12 0.00 0.00 175.29 173.73 2k1s s GLY 112 N 2.10 1.58 -0.06 3.09 0.00 -1.26 -0.31 107.32 112.45 2k1s s GLY 112 Ca 0.03 -1.42 0.14 0.00 0.00 0.00 0.00 44.72 43.48 2k1s s GLY 112 CO -0.06 1.78 0.23 1.04 0.00 0.00 0.00 173.10 176.09 2k1s n LEU 113 N 6.84 0.00 0.00 0.66 4.77 -0.40 -4.74 117.00 124.13 2k1s n LEU 113 Ca -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.96 2k1s n LEU 113 Cb 0.47 0.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.68 2k1s n LEU 113 CO 0.59 0.13 0.00 0.61 -1.33 0.00 0.00 177.39 177.39 2k1s n GLY 114 N 1.81 4.31 1.32 -0.72 0.00 0.09 -1.87 105.19 110.13 2k1s n GLY 114 Ca -0.10 0.13 -0.01 0.00 0.00 0.00 0.00 46.02 46.03 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 13.93 2.51 0.06 1.61 -0.05 -0.85 -2.86 135.00 149.35 2k1s n PRO 115 Ca 0.00 -1.53 -0.04 0.00 -0.05 0.00 0.00 63.50 61.88 2k1s n PRO 115 Cb 0.00 -1.79 0.18 0.00 -0.05 0.00 0.00 33.50 31.84 2k1s n PRO 115 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 175.50 175.45 2k1s h ALA 116 N 2.52 1.01 -3.15 0.55 0.00 -1.68 -3.38 119.26 115.12 2k1s h ALA 116 Ca 0.10 -0.43 -0.59 0.00 0.00 0.00 0.00 54.91 53.99 2k1s h ALA 116 Cb 1.46 -0.10 -0.40 0.00 0.00 0.00 0.00 17.79 18.75 2k1s h ALA 116 CO 0.34 0.62 -0.75 -0.80 0.00 0.00 0.00 179.25 178.66 2k1s s ASN 117 N -6.87 4.01 -0.14 0.00 -0.87 -1.26 -5.11 114.94 104.70 2k1s s ASN 117 Ca -0.05 -1.78 -0.29 0.00 -1.57 0.00 0.00 52.86 49.16 2k1s s ASN 117 Cb 0.13 -0.91 -0.03 0.00 -0.02 0.00 0.00 41.25 40.42 2k1s s ASN 117 CO 0.79 -0.40 1.49 -2.84 -2.57 0.00 0.00 177.10 173.57 2k1s s PRO 118 N 1.44 4.10 0.11 -0.60 0.02 -1.26 -4.90 135.00 133.91 2k1s s PRO 118 Ca 0.11 1.83 -0.08 0.00 0.02 0.00 0.00 61.00 62.89 2k1s s PRO 118 Cb -0.18 -3.92 -0.15 0.00 0.02 0.00 0.00 34.50 30.27 2k1s s PRO 118 CO -0.21 -0.92 1.26 0.97 -0.33 0.00 0.00 177.00 177.77 2k1s h ILE 119 N 5.70 1.36 -2.85 2.83 2.10 -1.91 -3.47 117.51 121.27 2k1s h ILE 119 Ca -0.33 -2.42 -0.48 0.00 1.08 0.00 0.00 64.86 62.71 2k1s h ILE 119 Cb 1.14 2.44 -0.14 0.00 -1.09 0.00 0.00 36.82 39.18 2k1s h ILE 119 CO 0.98 0.73 -0.58 0.00 -1.08 0.00 0.00 178.15 178.19 2k1s s ALA 120 N -3.24 2.47 -0.43 0.18 0.00 -1.26 -5.07 121.76 114.40 2k1s s ALA 120 Ca -0.07 -1.78 -0.28 0.00 0.00 0.00 0.00 51.96 49.83 2k1s s ALA 120 Cb 0.08 0.72 -0.02 0.00 0.00 0.00 0.00 23.12 23.91 2k1s s ALA 120 CO 0.89 -0.33 1.77 -1.12 0.00 0.00 0.00 175.76 176.96 2k1s s SER 121 N -3.51 5.75 0.02 0.00 0.01 -1.26 -4.81 113.70 109.91 2k1s s SER 121 Ca 0.33 0.93 0.16 0.00 1.31 0.00 0.00 55.95 58.68 2k1s s SER 121 Cb 0.07 -2.53 0.67 0.00 0.21 0.00 0.00 66.02 64.44 2k1s s SER 121 CO 0.15 -1.88 1.50 0.59 0.41 0.00 0.00 173.24 174.01 2k1s n ASN 122 N 10.87 0.04 0.15 2.44 3.02 -1.26 -1.50 115.26 129.03 2k1s n ASN 122 Ca 0.21 0.51 0.02 0.00 -0.03 0.00 0.00 54.58 55.29 2k1s n ASN 122 Cb 0.49 -0.52 0.36 0.00 -0.61 0.00 0.00 39.78 39.50 2k1s n ASN 122 CO 0.00 0.00 0.00 0.77 -2.62 0.00 0.00 177.26 175.41 2k1s h SER 123 N 0.00 0.11 -3.05 6.41 4.64 -1.94 -3.41 113.55 116.31 2k1s h SER 123 Ca 0.00 -0.03 -0.60 0.00 -0.47 0.00 0.00 61.79 60.68 2k1s h SER 123 Cb 0.27 -0.03 -0.05 0.00 -0.31 0.00 0.00 62.40 62.28 2k1s h SER 123 CO 0.00 0.40 -0.19 0.42 -0.87 0.00 0.00 176.83 176.58 2k1s s THR 124 N -4.41 5.01 0.44 2.95 -4.23 -0.56 -4.98 115.64 109.86 2k1s s THR 124 Ca -0.04 0.81 0.12 0.00 -1.18 0.00 0.00 61.69 61.40 2k1s s THR 124 Cb 0.15 -3.71 0.21 0.00 1.34 0.00 0.00 72.50 70.48 2k1s s THR 124 CO 0.73 0.53 2.01 0.00 -0.54 0.00 0.00 174.62 177.35 2k1s h ALA 125 N 4.51 1.71 0.07 3.99 0.00 -1.83 0.22 119.26 127.93 2k1s h ALA 125 Ca -0.51 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.28 2k1s h ALA 125 Cb 1.21 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.94 2k1s h ALA 125 CO 0.62 0.22 -0.03 1.49 0.00 0.00 0.00 179.25 181.55 2k1s h GLU 126 N 0.16 -0.09 -0.09 0.00 4.57 -1.94 -1.16 114.58 116.03 2k1s h GLU 126 Ca 0.04 0.01 -0.06 0.00 -1.18 0.00 0.00 59.36 58.17 2k1s h GLU 126 Cb 0.20 0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.80 2k1s h GLU 126 CO 0.01 0.22 -0.20 0.78 -1.18 0.00 0.00 179.01 178.64 2k1s h GLY 127 N -0.40 0.16 1.00 1.92 0.00 -1.55 0.18 103.07 104.37 2k1s h GLY 127 Ca -0.01 -0.10 -0.01 0.00 0.00 0.00 0.00 47.33 47.20 2k1s h GLY 127 CO 0.02 0.10 0.34 1.70 0.00 0.00 0.00 176.54 178.69 2k1s h LYS 128 N 0.14 0.87 -0.11 4.80 3.64 -0.44 -1.37 116.57 124.10 2k1s h LYS 128 Ca 0.03 -0.10 -0.18 0.00 -1.27 0.00 0.00 60.65 59.12 2k1s h LYS 128 Cb 0.44 -0.17 -0.00 0.00 -0.41 0.00 0.00 32.23 32.09 2k1s h LYS 128 CO 0.03 0.67 -0.68 0.00 -2.27 0.00 0.00 179.45 177.20 2k1s h ALA 129 N 1.16 0.61 0.00 5.00 0.00 -0.56 -3.08 119.26 122.39 2k1s h ALA 129 Ca 0.22 -0.58 -0.01 0.00 0.00 0.00 0.00 54.91 54.54 2k1s h ALA 129 Cb 0.05 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 17.78 2k1s h ALA 129 CO -0.03 0.73 -0.07 1.96 0.00 0.00 0.00 179.25 181.84 2k1s h GLN 130 N 0.33 0.00 0.00 0.00 1.08 -0.27 -1.54 115.11 114.71 2k1s h GLN 130 Ca -0.02 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.18 2k1s h GLN 130 Cb 1.25 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.68 2k1s h GLN 130 CO 0.12 0.07 0.00 -1.71 -0.95 0.00 0.00 178.83 176.36 2k1s n ASN 131 N -3.88 0.00 -4.49 1.46 5.15 -0.55 -4.42 115.26 108.53 2k1s n ASN 131 Ca -0.02 0.04 -0.43 0.00 -0.60 0.00 0.00 54.58 53.57 2k1s n ASN 131 Cb 0.16 -0.34 -0.02 0.00 -0.53 0.00 0.00 39.78 39.05 2k1s n ASN 131 CO 0.00 0.00 0.00 -0.13 1.40 0.00 0.00 177.26 178.53 2k1s s ARG 132 N -2.68 3.65 0.01 1.20 0.52 -0.58 -1.53 118.95 119.54 2k1s s ARG 132 Ca 0.23 -1.65 -0.07 0.00 -0.52 0.00 0.00 55.73 53.72 2k1s s ARG 132 Cb 0.18 -5.08 -0.00 0.00 0.52 0.00 0.00 34.95 30.58 2k1s s ARG 132 CO 0.44 -1.91 0.13 -0.98 0.02 0.00 0.00 175.30 173.00 2k1s s ARG 133 N 3.32 0.52 -0.37 3.54 1.70 -1.17 -1.28 118.95 125.20 2k1s s ARG 133 Ca 0.38 -0.49 -0.12 0.00 -0.47 0.00 0.00 55.73 55.03 2k1s s ARG 133 Cb -0.03 0.21 0.01 0.00 -0.57 0.00 0.00 34.95 34.58 2k1s s ARG 133 CO -0.08 -0.13 0.23 0.08 -1.08 0.00 0.00 175.30 174.32 2k1s s VAL 134 N -1.71 4.91 -0.51 4.99 1.01 0.15 -0.86 120.40 128.37 2k1s s VAL 134 Ca -0.12 -0.63 -0.17 0.00 0.00 0.00 0.00 61.98 61.05 2k1s s VAL 134 Cb -0.06 -3.67 0.08 0.00 0.00 0.00 0.00 36.38 32.73 2k1s s VAL 134 CO 0.00 -0.18 0.54 -0.70 0.00 0.00 0.00 175.10 174.76 2k1s s GLU 135 N 1.63 3.04 -0.55 2.72 2.12 0.03 -1.65 118.70 126.04 2k1s s GLU 135 Ca 0.04 -1.22 -0.18 0.00 0.36 0.00 0.00 54.97 53.97 2k1s s GLU 135 Cb -0.19 -4.16 0.10 0.00 0.26 0.00 0.00 34.13 30.14 2k1s s GLU 135 CO 0.08 -1.22 0.61 0.42 -0.54 0.00 0.00 175.26 174.61 2k1s s ILE 136 N 2.17 4.97 -0.45 -3.70 1.01 -0.91 -0.87 121.20 123.42 2k1s s ILE 136 Ca 0.09 -1.07 -0.19 0.00 0.00 0.00 0.00 60.65 59.49 2k1s s ILE 136 Cb -0.23 -4.39 0.03 0.00 0.01 0.00 0.00 42.46 37.88 2k1s s ILE 136 CO 0.08 -0.96 0.54 -0.89 0.00 0.00 0.00 174.94 173.71 2k1s s THR 137 N 2.28 4.97 -0.38 2.92 2.01 0.69 -0.58 115.64 127.55 2k1s s THR 137 Ca 0.09 -0.28 -0.24 0.00 0.31 0.00 0.00 61.69 61.57 2k1s s THR 137 Cb -0.25 -4.15 0.01 0.00 0.01 0.00 0.00 72.50 68.12 2k1s s THR 137 CO 0.06 -0.57 0.84 -0.76 -0.69 0.00 0.00 174.62 173.50 2k1s s LEU 138 N 2.43 4.09 0.20 4.42 1.43 -0.11 -1.19 118.68 129.95 2k1s s LEU 138 Ca 0.16 0.39 0.11 0.00 -1.03 0.00 0.00 54.13 53.75 2k1s s LEU 138 Cb -0.17 -3.11 -0.04 0.00 0.03 0.00 0.00 46.19 42.90 2k1s s LEU 138 CO 0.15 -0.80 -0.22 -0.94 0.23 0.00 0.00 176.35 174.76 2k1s s SER 139 N 1.90 3.33 0.40 2.29 1.04 -0.25 -2.46 113.70 119.94 2k1s s SER 139 Ca 0.34 -0.90 -0.25 0.00 0.48 0.00 0.00 55.95 55.62 2k1s s SER 139 Cb -0.13 -0.24 -0.08 0.00 0.10 0.00 0.00 66.02 65.67 2k1s s SER 139 CO 0.18 0.08 1.16 -2.84 0.98 0.00 0.00 173.24 172.80 2k1s s PRO 140 N -2.84 4.07 0.00 4.02 0.02 -1.26 0.73 135.00 139.74 2k1s s PRO 140 Ca 0.21 1.82 -0.03 0.00 0.02 0.00 0.00 61.00 63.02 2k1s s PRO 140 Cb -0.07 -2.68 -0.15 0.00 0.02 0.00 0.00 34.50 31.63 2k1s s PRO 140 CO 0.10 -0.30 2.72 1.28 -0.33 0.00 0.00 177.00 180.48 2k1s n LEU 141 N 0.09 4.79 0.00 -5.54 4.77 -0.95 -4.68 117.00 115.47 2k1s n LEU 141 Ca 0.04 -2.63 0.03 0.00 -0.03 0.00 0.00 56.01 53.43 2k1s n LEU 141 Cb 0.47 -1.18 -0.01 0.00 -2.33 0.00 0.00 43.42 40.37 2k1s n LEU 141 CO 0.50 1.26 -0.05 0.18 -1.33 0.00 0.00 177.39 177.96 2k1s n LEU 142 N 2.14 0.00 -4.55 2.23 4.77 -1.26 -4.32 117.00 116.01 2k1s n LEU 142 Ca 0.23 0.27 -0.42 0.00 -0.03 0.00 0.00 56.01 56.06 2k1s n LEU 142 Cb 0.68 -0.76 -0.03 0.00 -2.33 0.00 0.00 43.42 40.98 2k1s n LEU 142 CO 0.08 -1.63 0.92 -0.70 -1.33 0.00 0.00 177.39 174.73 2k1s s GLU 143 N -0.39 3.41 -0.15 3.23 2.56 -1.26 -4.88 118.70 121.21 2k1s s GLU 143 Ca 0.00 -0.04 0.14 0.00 0.00 0.00 0.00 54.97 55.08 2k1s s GLU 143 Cb 0.00 -4.04 0.38 0.00 2.00 0.00 0.00 34.13 32.47 2k1s s GLU 143 CO 0.00 -1.61 1.19 -2.39 -0.56 0.00 0.00 175.26 171.89 2k1s n HIS 144 N 8.00 0.00 0.25 5.30 1.44 -1.26 -4.74 115.22 124.22 2k1s n HIS 144 Ca 0.05 -1.19 0.10 0.00 -2.01 0.00 0.00 57.72 54.67 2k1s n HIS 144 Cb 0.48 -0.21 0.67 0.00 0.12 0.00 0.00 29.99 31.05 2k1s n HIS 144 CO 0.00 0.00 0.00 1.12 -2.81 0.00 0.00 176.34 174.65 2k1s h HIS 145 N 0.78 0.00 -2.68 -1.40 2.07 -1.96 -3.38 115.15 108.59 2k1s h HIS 145 Ca -0.04 0.00 -0.55 0.00 -2.85 0.00 0.00 60.37 56.93 2k1s h HIS 145 Cb 1.16 0.00 -0.08 0.00 2.57 0.00 0.00 27.41 31.06 2k1s h HIS 145 CO 0.51 0.10 0.98 -1.58 -3.07 0.00 0.00 177.93 174.87 2k1s s HIS 146 N -4.58 2.43 -0.28 6.12 5.04 -1.26 -4.93 115.29 117.82 2k1s s HIS 146 Ca -0.04 0.07 -0.21 0.00 -1.54 0.00 0.00 55.06 53.34 2k1s s HIS 146 Cb 0.15 -4.55 0.13 0.00 0.04 0.00 0.00 32.58 28.35 2k1s s HIS 146 CO 0.63 -1.87 0.98 -3.38 -2.34 0.00 0.00 174.74 168.76 2k1s s HIS 147 N 5.31 -0.56 -0.14 3.88 -3.43 -1.26 -5.02 115.29 114.08 2k1s s HIS 147 Ca 0.37 1.24 0.14 0.00 -0.80 0.00 0.00 55.06 56.01 2k1s s HIS 147 Cb -0.09 0.37 -0.21 0.00 -1.43 0.00 0.00 32.58 31.23 2k1s s HIS 147 CO 0.18 -0.27 0.36 0.72 -2.00 0.00 0.00 174.74 173.73 2k1s n HIS 148 N 2.91 0.00 0.70 0.38 8.25 -1.26 -5.25 115.22 120.95 2k1s n HIS 148 Ca -0.15 0.00 0.08 0.00 -0.26 0.00 0.00 57.72 57.39 2k1s n HIS 148 Cb 0.57 -0.26 0.07 0.00 1.12 0.00 0.00 29.99 31.49 2k1s n HIS 148 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56