#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1m1k s GLN 2 N 0.00 3.04 -0.14 3.17 -1.52 -1.26 -1.08 119.66 121.87 1m1k s GLN 2 Ca 0.00 -0.61 -0.08 0.00 -1.95 0.00 0.00 55.36 52.72 1m1k s GLN 2 Cb 0.00 -2.82 0.05 0.00 -0.22 0.00 0.00 33.01 30.02 1m1k s GLN 2 CO 0.00 0.58 0.33 1.41 -0.25 0.00 0.00 175.29 177.37 1m1k s MET 3 N -2.37 0.32 0.30 2.91 -2.45 0.64 -4.90 119.30 113.75 1m1k s MET 3 Ca 0.30 0.63 -0.30 0.00 -1.25 0.00 0.00 55.69 55.08 1m1k s MET 3 Cb -0.12 -0.02 -0.11 0.00 1.25 0.00 0.00 34.83 35.83 1m1k s MET 3 CO 0.23 -0.14 1.54 -1.25 1.05 0.00 0.00 175.02 176.45 1m1k s PRO 4 N 1.10 4.15 0.39 4.11 0.04 -1.26 -0.06 135.00 143.46 1m1k s PRO 4 Ca -0.08 2.52 0.11 0.00 0.04 0.00 0.00 61.00 63.59 1m1k s PRO 4 Cb -0.08 -3.03 0.78 0.00 0.04 0.00 0.00 34.50 32.21 1m1k s PRO 4 CO -0.09 -0.56 1.89 -0.09 0.04 0.00 0.00 177.00 178.19 1m1k h ARG 5 N 4.44 0.15 -4.70 4.56 9.65 -1.78 -3.44 114.38 123.26 1m1k h ARG 5 Ca -0.48 -0.04 -0.29 0.00 -1.10 0.00 0.00 59.98 58.07 1m1k h ARG 5 Cb 1.22 -0.02 -0.21 0.00 -1.39 0.00 0.00 29.97 29.58 1m1k h ARG 5 CO 0.75 0.36 -0.74 1.03 2.80 0.00 0.00 179.97 184.18 1m1k s ARG 6 N -4.55 0.60 -0.23 0.20 0.52 -1.26 -0.96 118.95 113.27 1m1k s ARG 6 Ca -0.05 -0.83 -0.32 0.00 -0.52 0.00 0.00 55.73 54.01 1m1k s ARG 6 Cb 0.15 -0.37 0.16 0.00 0.52 0.00 0.00 34.95 35.41 1m1k s ARG 6 CO 0.73 0.07 1.23 -0.59 0.02 0.00 0.00 175.30 176.75 1m1k s PHE 7 N -1.53 -0.14 0.33 -0.53 -0.12 -0.74 -4.97 117.98 110.28 1m1k s PHE 7 Ca -0.07 0.19 -0.27 0.00 -0.05 0.00 0.00 56.93 56.73 1m1k s PHE 7 Cb -0.09 0.49 -0.09 0.00 -0.63 0.00 0.00 43.02 42.70 1m1k s PHE 7 CO 0.00 -0.16 1.06 -0.80 -0.05 0.00 0.00 175.22 175.28 1m1k s ASN 8 N -1.45 7.08 -0.25 1.98 0.01 -1.26 -0.81 114.94 120.24 1m1k s ASN 8 Ca 0.07 2.14 -0.37 0.00 -0.71 0.00 0.00 52.86 53.98 1m1k s ASN 8 Cb -0.01 -2.61 0.15 0.00 0.41 0.00 0.00 41.25 39.20 1m1k s ASN 8 CO -0.05 -0.27 1.36 0.28 -1.51 0.00 0.00 177.10 176.92 1m1k s THR 9 N -1.39 0.00 0.34 1.60 -1.32 -0.94 -4.92 115.64 109.02 1m1k s THR 9 Ca 0.50 -0.01 -0.29 0.00 -1.21 0.00 0.00 61.69 60.69 1m1k s THR 9 Cb -0.27 -1.12 -0.12 0.00 -1.51 0.00 0.00 72.50 69.49 1m1k s THR 9 CO 0.34 0.00 1.46 0.00 -2.21 0.00 0.00 174.62 174.21 1m1k n TYR 10 N -0.08 2.75 -3.96 9.09 9.36 -1.26 -2.10 117.16 130.97 1m1k n TYR 10 Ca 0.03 0.43 -0.35 0.00 3.32 0.00 0.00 57.90 61.33 1m1k n TYR 10 Cb 0.57 -2.52 -0.14 0.00 -0.63 0.00 0.00 39.34 36.62 1m1k n TYR 10 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1m1k h PRO 12 N 8.06 0.00 0.00 0.00 0.13 -1.95 0.12 132.00 138.37 1m1k h PRO 12 Ca -0.40 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 1m1k h PRO 12 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 1m1k h PRO 12 CO 0.60 0.00 -0.26 0.45 -0.23 0.00 0.00 178.00 178.57 1m1k h HIS 13 N 0.00 0.00 -0.88 1.56 3.86 -1.94 -3.37 115.15 114.38 1m1k h HIS 13 Ca 0.00 0.00 0.13 0.00 -1.16 0.00 0.00 60.37 59.34 1m1k h HIS 13 Cb 0.11 0.00 -0.07 0.00 1.06 0.00 0.00 27.41 28.52 1m1k h HIS 13 CO 0.00 0.00 0.57 0.00 0.86 0.00 0.00 177.93 179.36 1m1k n ASN 15 N -4.55 -1.98 -3.59 0.00 2.85 0.43 -5.04 115.26 103.37 1m1k n ASN 15 Ca 0.17 -0.03 -0.11 0.00 -0.11 0.00 0.00 54.58 54.50 1m1k n ASN 15 Cb 0.44 -1.03 -0.06 0.00 1.24 0.00 0.00 39.78 40.37 1m1k n ASN 15 CO 0.00 0.00 0.00 -1.83 -2.11 0.00 0.00 177.26 173.32 1m1k s GLU 16 N -4.56 0.62 0.34 1.20 -1.05 -1.20 -4.96 118.70 109.08 1m1k s GLU 16 Ca 0.03 0.31 -0.28 0.00 -0.15 0.00 0.00 54.97 54.88 1m1k s GLU 16 Cb -0.01 0.29 -0.12 0.00 -0.44 0.00 0.00 34.13 33.85 1m1k s GLU 16 CO 0.04 -0.16 1.26 0.72 0.95 0.00 0.00 175.26 178.07 1m1k n HIS 17 N 1.23 2.18 -3.53 4.83 8.25 -1.26 -3.22 115.22 123.69 1m1k n HIS 17 Ca -0.12 0.56 -0.11 0.00 -0.26 0.00 0.00 57.72 57.80 1m1k n HIS 17 Cb 0.57 -2.40 -0.02 0.00 1.12 0.00 0.00 29.99 29.26 1m1k n HIS 17 CO 0.00 0.00 0.00 -0.65 0.64 0.00 0.00 176.34 176.33 1m1k s GLN 18 N -1.87 1.37 0.14 -0.41 -0.21 -0.89 -4.92 119.66 112.88 1m1k s GLN 18 Ca 0.56 -0.58 -0.31 0.00 0.02 0.00 0.00 55.36 55.05 1m1k s GLN 18 Cb -0.58 0.58 -0.08 0.00 1.00 0.00 0.00 33.01 33.93 1m1k s GLN 18 CO 0.62 -0.61 1.38 -2.00 -2.12 0.00 0.00 175.29 172.56 1m1k s GLU 19 N -3.75 4.33 0.28 2.91 2.12 -1.26 -2.22 118.70 121.11 1m1k s GLU 19 Ca 0.04 2.09 0.10 0.00 0.36 0.00 0.00 54.97 57.56 1m1k s GLU 19 Cb -0.02 -3.23 -0.05 0.00 0.26 0.00 0.00 34.13 31.10 1m1k s GLU 19 CO -0.08 -0.40 -0.05 -1.01 -0.54 0.00 0.00 175.26 173.18 1m1k s HIS 20 N 0.83 2.56 -0.09 5.30 3.76 0.01 -0.26 115.29 127.40 1m1k s HIS 20 Ca 0.63 -0.29 0.04 0.00 -0.15 0.00 0.00 55.06 55.28 1m1k s HIS 20 Cb -0.37 -1.19 0.00 0.00 1.11 0.00 0.00 32.58 32.13 1m1k s HIS 20 CO 0.33 0.62 -0.21 -2.00 -0.85 0.00 0.00 174.74 172.63 1m1k s GLU 21 N -3.64 2.64 -0.19 1.40 2.12 0.96 -1.79 118.70 120.20 1m1k s GLU 21 Ca 0.32 -0.76 -0.10 0.00 0.36 0.00 0.00 54.97 54.79 1m1k s GLU 21 Cb -0.05 -2.04 -0.05 0.00 0.26 0.00 0.00 34.13 32.25 1m1k s GLU 21 CO 0.18 0.16 0.15 0.08 -0.54 0.00 0.00 175.26 175.29 1m1k s VAL 22 N 0.37 5.40 0.01 3.70 1.01 -0.14 -0.82 120.40 129.95 1m1k s VAL 22 Ca -0.16 0.23 0.01 0.00 0.00 0.00 0.00 61.98 62.06 1m1k s VAL 22 Cb -0.17 -3.49 -0.01 0.00 0.00 0.00 0.00 36.38 32.71 1m1k s VAL 22 CO 0.07 0.44 -0.05 -0.70 0.00 0.00 0.00 175.10 174.86 1m1k s GLU 23 N 0.35 0.38 0.17 2.72 2.12 -0.90 -4.90 118.70 118.64 1m1k s GLU 23 Ca 0.09 -0.40 -0.30 0.00 0.36 0.00 0.00 54.97 54.72 1m1k s GLU 23 Cb -0.11 -0.24 -0.08 0.00 0.26 0.00 0.00 34.13 33.96 1m1k s GLU 23 CO -0.01 0.05 1.13 0.15 -0.54 0.00 0.00 175.26 176.04 1m1k s LYS 24 N -0.76 4.56 -0.15 4.30 1.02 -1.26 -0.24 119.74 127.21 1m1k s LYS 24 Ca -0.05 1.76 -0.29 0.00 0.02 0.00 0.00 55.97 57.41 1m1k s LYS 24 Cb -0.05 -3.27 -0.04 0.00 -0.52 0.00 0.00 37.83 33.94 1m1k s LYS 24 CO -0.00 0.01 1.74 0.08 -0.92 0.00 0.00 175.35 176.26 1m1k s VAL 25 N -0.10 3.50 0.08 3.17 1.01 -0.82 -4.87 120.40 122.38 1m1k s VAL 25 Ca 0.51 0.58 -0.25 0.00 0.00 0.00 0.00 61.98 62.82 1m1k s VAL 25 Cb -0.30 -3.48 -0.06 0.00 0.00 0.00 0.00 36.38 32.54 1m1k s VAL 25 CO 0.35 -0.17 0.76 -0.13 0.00 0.00 0.00 175.10 175.91 1m1k s ARG 26 N 4.69 4.51 0.32 2.72 0.52 -1.26 -5.02 118.95 125.43 1m1k s ARG 26 Ca 0.77 1.08 -0.29 0.00 -0.52 0.00 0.00 55.73 56.77 1m1k s ARG 26 Cb -0.30 -3.33 -0.11 0.00 0.52 0.00 0.00 34.95 31.74 1m1k s ARG 26 CO 0.31 0.39 1.46 -1.12 0.02 0.00 0.00 175.30 176.36 1m1k s SER 27 N -0.44 6.52 0.41 0.23 0.01 -1.26 -5.01 113.70 114.16 1m1k s SER 27 Ca 0.37 2.85 -0.12 0.00 1.31 0.00 0.00 55.95 60.36 1m1k s SER 27 Cb -0.21 -2.65 -0.07 0.00 0.21 0.00 0.00 66.02 63.30 1m1k s SER 27 CO 0.24 -0.76 0.79 -0.83 0.41 0.00 0.00 173.24 173.09 1m1k s GLY 28 N 0.05 2.03 0.13 3.44 0.00 -1.26 -5.05 107.32 106.66 1m1k s GLY 28 Ca 0.56 -0.11 -0.18 0.00 0.00 0.00 0.00 44.72 44.99 1m1k s GLY 28 CO 0.53 0.10 0.61 -1.60 0.00 0.00 0.00 173.10 172.74 1m1k s ARG 29 N -3.73 4.17 0.44 2.90 3.52 -1.26 -5.06 118.95 119.93 1m1k s ARG 29 Ca 0.53 0.73 -0.21 0.00 -0.13 0.00 0.00 55.73 56.65 1m1k s ARG 29 Cb -0.10 -3.07 -0.11 0.00 -1.56 0.00 0.00 34.95 30.11 1m1k s ARG 29 CO 0.29 0.53 0.96 -0.65 -0.81 0.00 0.00 175.30 175.62 1m1k s GLN 30 N -1.55 4.19 0.14 5.12 -0.21 -1.26 -4.98 119.66 121.10 1m1k s GLN 30 Ca 0.35 1.13 0.22 0.00 0.02 0.00 0.00 55.36 57.08 1m1k s GLN 30 Cb -0.18 -2.17 -0.10 0.00 1.00 0.00 0.00 33.01 31.56 1m1k s GLN 30 CO 0.20 -0.06 0.89 0.25 -2.12 0.00 0.00 175.29 174.44 1m1k n THR 31 N -0.70 0.45 -1.87 -0.19 -2.24 -1.26 -4.96 114.28 103.51 1m1k n THR 31 Ca 0.07 -0.54 -0.15 0.00 -2.27 0.00 0.00 64.05 61.16 1m1k n THR 31 Cb 0.54 -0.25 -0.04 0.00 -2.10 0.00 0.00 70.33 68.49 1m1k n THR 31 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1m1k n GLY 32 N 1.20 0.62 0.00 3.38 0.00 -1.26 -4.86 105.19 104.28 1m1k n GLY 32 Ca -0.01 -0.28 0.00 0.00 0.00 0.00 0.00 46.02 45.73 1m1k n GLY 32 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1m1k n MET 33 N -2.50 2.46 -1.42 1.61 2.81 -1.26 -4.83 117.12 113.99 1m1k n MET 33 Ca -0.17 -1.32 -0.30 0.00 -1.81 0.00 0.00 57.70 54.10 1m1k n MET 33 Cb 0.57 -0.92 0.10 0.00 -0.71 0.00 0.00 33.22 32.25 1m1k n MET 33 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 1m1k s LYS 34 N -0.83 1.99 0.16 0.03 3.01 -1.26 -4.86 119.74 117.99 1m1k s LYS 34 Ca 0.00 0.81 -0.17 0.00 -1.01 0.00 0.00 55.97 55.60 1m1k s LYS 34 Cb 0.00 -1.89 0.08 0.00 -1.01 0.00 0.00 37.83 35.01 1m1k s LYS 34 CO 0.00 -1.73 1.69 2.35 0.51 0.00 0.00 175.35 178.18 1m1k h TRP 35 N -1.17 -0.07 -0.09 3.18 7.01 -2.00 0.15 115.95 122.96 1m1k h TRP 35 Ca -0.47 0.03 0.03 0.00 2.11 0.00 0.00 58.89 60.59 1m1k h TRP 35 Cb 1.26 0.09 -0.00 0.00 -2.10 0.00 0.00 29.16 28.40 1m1k h TRP 35 CO 0.49 -0.10 0.09 0.97 -2.79 0.00 0.00 178.44 177.10 1m1k h ILE 36 N 0.07 0.65 -0.03 2.65 6.09 -1.99 -0.32 117.51 124.63 1m1k h ILE 36 Ca 0.18 0.00 -0.20 0.00 -1.37 0.00 0.00 64.86 63.47 1m1k h ILE 36 Cb 0.26 0.93 -0.00 0.00 0.47 0.00 0.00 36.82 38.48 1m1k h ILE 36 CO -0.32 0.00 -0.84 0.44 -3.07 0.00 0.00 178.15 174.36 1m1k h ASP 37 N 0.00 0.46 -0.21 2.19 3.32 -1.06 -2.46 116.42 118.66 1m1k h ASP 37 Ca 0.04 -0.34 -0.20 0.00 0.02 0.00 0.00 57.03 56.56 1m1k h ASP 37 Cb 0.21 -0.14 0.01 0.00 0.22 0.00 0.00 39.33 39.63 1m1k h ASP 37 CO -0.00 1.11 -0.65 0.03 -1.72 0.00 0.00 179.24 178.01 1m1k h ARG 38 N 0.23 0.81 -0.71 3.56 3.08 -0.66 -2.94 114.38 117.76 1m1k h ARG 38 Ca -0.05 -0.59 -0.02 0.00 0.07 0.00 0.00 59.98 59.39 1m1k h ARG 38 Cb 1.44 0.10 -0.03 0.00 0.08 0.00 0.00 29.97 31.56 1m1k h ARG 38 CO 0.14 1.21 0.37 0.37 -1.07 0.00 0.00 179.97 180.99 1m1k h GLN 39 N 0.56 0.98 0.61 0.04 4.15 -1.09 0.33 115.11 120.69 1m1k h GLN 39 Ca -0.02 -0.11 -0.02 0.00 0.77 0.00 0.00 58.65 59.26 1m1k h GLN 39 Cb 1.27 -0.19 -0.00 0.00 0.21 0.00 0.00 27.48 28.76 1m1k h GLN 39 CO 0.14 0.74 -0.36 -0.09 -1.93 0.00 0.00 178.83 177.33 1m1k h ARG 40 N 0.99 -0.87 -0.34 1.69 2.43 -1.40 0.18 114.38 117.06 1m1k h ARG 40 Ca 0.25 0.06 0.05 0.00 -0.81 0.00 0.00 59.98 59.53 1m1k h ARG 40 Cb 0.05 0.20 -0.05 0.00 -0.42 0.00 0.00 29.97 29.75 1m1k h ARG 40 CO -0.04 -0.58 0.06 0.93 -1.51 0.00 0.00 179.97 178.83 1m1k h GLU 41 N -0.91 0.17 0.03 0.20 5.08 -1.28 -1.77 114.58 116.11 1m1k h GLU 41 Ca -0.08 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.27 1m1k h GLU 41 Cb 0.73 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.94 1m1k h GLU 41 CO 0.09 0.11 -0.02 -0.09 -1.00 0.00 0.00 179.01 178.10 1m1k h ARG 42 N 0.18 -0.06 -0.00 2.33 2.43 -0.07 -3.23 114.38 115.96 1m1k h ARG 42 Ca 0.16 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.34 1m1k h ARG 42 Cb 0.19 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.75 1m1k h ARG 42 CO -0.22 -0.04 -0.19 0.09 -1.51 0.00 0.00 179.97 178.11 1m1k n ASN 43 N -5.12 0.19 -4.71 -3.80 4.13 0.61 -4.85 115.26 101.71 1m1k n ASN 43 Ca -0.07 0.20 -0.41 0.00 1.68 0.00 0.00 54.58 55.98 1m1k n ASN 43 Cb 0.06 -0.22 -0.04 0.00 -1.54 0.00 0.00 39.78 38.04 1m1k n ASN 43 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 1m1k s SER 44 N -2.99 7.14 0.00 6.41 0.01 -0.67 -4.96 113.70 118.64 1m1k s SER 44 Ca 0.13 1.37 0.00 0.00 1.31 0.00 0.00 55.95 58.77 1m1k s SER 44 Cb 0.18 -2.48 0.00 0.00 0.21 0.00 0.00 66.02 63.94 1m1k s SER 44 CO 0.59 -0.19 0.00 0.61 0.41 0.00 0.00 173.24 174.66 1m1k n GLY 45 N 3.04 5.24 3.75 3.44 0.00 -1.26 -4.99 105.19 114.41 1m1k n GLY 45 Ca 0.02 -0.77 -0.41 0.00 0.00 0.00 0.00 46.02 44.86 1m1k n GLY 45 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1m1k s ILE 46 N 1.41 3.42 0.00 -0.61 1.01 -1.26 -4.84 121.20 120.34 1m1k s ILE 46 Ca 0.00 1.36 0.00 0.00 0.00 0.00 0.00 60.65 62.01 1m1k s ILE 46 Cb 0.00 -3.86 0.00 0.00 0.01 0.00 0.00 42.46 38.61 1m1k s ILE 46 CO 0.00 0.29 0.00 0.61 0.00 0.00 0.00 174.94 175.84 1m1k n GLY 47 N 1.43 -1.48 3.58 6.18 0.00 -1.26 -4.87 105.19 108.77 1m1k n GLY 47 Ca 0.01 -1.24 -0.45 0.00 0.00 0.00 0.00 46.02 44.33 1m1k n GLY 47 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1m1k n ASN 48 N -0.59 1.13 -2.01 1.61 5.15 -1.26 -4.92 115.26 114.37 1m1k n ASN 48 Ca 0.00 1.17 -0.15 0.00 -0.60 0.00 0.00 54.58 55.01 1m1k n ASN 48 Cb 0.00 -1.26 0.23 0.00 -0.53 0.00 0.00 39.78 38.22 1m1k n ASN 48 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1m1k n ASP 49 N 1.31 4.02 0.00 1.20 8.00 -1.26 -4.81 116.55 125.01 1m1k n ASP 49 Ca 0.10 -3.48 0.00 0.00 0.71 0.00 0.00 54.79 52.13 1m1k n ASP 49 Cb 0.31 -0.78 0.00 0.00 -0.02 0.00 0.00 41.12 40.63 1m1k n ASP 49 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1m1k n GLY 50 N -0.78 3.62 0.32 0.44 0.00 -1.26 -2.16 105.19 105.38 1m1k n GLY 50 Ca 0.50 -0.03 0.07 0.00 0.00 0.00 0.00 46.02 46.56 1m1k n GLY 50 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1m1k h LYS 51 N 0.00 0.46 0.00 1.61 2.10 -2.00 -2.08 116.57 116.67 1m1k h LYS 51 Ca 0.00 -0.03 0.00 0.00 -2.00 0.00 0.00 60.65 58.62 1m1k h LYS 51 Cb 0.00 -0.10 0.00 0.00 -0.90 0.00 0.00 32.23 31.23 1m1k h LYS 51 CO 0.00 0.31 0.00 1.19 -2.00 0.00 0.00 179.45 178.95 1m1k n PHE 52 N -4.48 0.00 0.88 0.07 3.01 -0.92 -2.03 117.46 114.00 1m1k n PHE 52 Ca 0.06 0.00 0.10 0.00 1.01 0.00 0.00 57.45 58.62 1m1k n PHE 52 Cb 0.18 0.00 0.05 0.00 -0.01 0.00 0.00 39.48 39.71 1m1k n PHE 52 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1m1k n SER 53 N -0.86 2.41 -4.89 4.37 7.64 -0.78 -4.92 113.62 116.58 1m1k n SER 53 Ca 0.14 -1.70 -0.28 0.00 1.01 0.00 0.00 58.87 58.04 1m1k n SER 53 Cb 0.07 0.19 0.09 0.00 -1.01 0.00 0.00 64.21 63.54 1m1k n SER 53 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1m1k s LYS 54 N -1.96 1.99 0.07 1.43 1.02 -0.86 -5.01 119.74 116.43 1m1k s LYS 54 Ca 0.21 0.02 0.03 0.00 0.02 0.00 0.00 55.97 56.26 1m1k s LYS 54 Cb 0.17 -2.00 -0.03 0.00 -0.52 0.00 0.00 37.83 35.45 1m1k s LYS 54 CO 0.36 -1.53 -0.10 0.14 -0.92 0.00 0.00 175.35 173.30 1m1k s VAL 55 N -3.51 0.81 -0.21 3.17 -7.23 -1.26 -5.10 120.40 107.06 1m1k s VAL 55 Ca 0.62 -1.43 -0.19 0.00 -1.81 0.00 0.00 61.98 59.17 1m1k s VAL 55 Cb -0.11 -1.10 -0.08 0.00 0.56 0.00 0.00 36.38 35.65 1m1k s VAL 55 CO 0.48 -0.48 0.92 -2.65 -0.31 0.00 0.00 175.10 173.06 1m1k n PRO 56 N 0.91 0.00 0.00 4.82 -0.02 -1.26 -4.95 135.00 134.50 1m1k n PRO 56 Ca -0.19 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.29 1m1k n PRO 56 Cb 0.56 -0.64 0.00 0.00 -0.02 0.00 0.00 33.50 33.40 1m1k n PRO 56 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1m1k n GLY 57 N 3.21 0.00 0.00 -1.23 0.00 -1.26 -5.02 105.19 100.89 1m1k n GLY 57 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1m1k n GLY 57 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1m1k n GLY 58 N 0.00 -0.59 3.12 -0.02 0.00 -1.26 -5.17 105.19 101.27 1m1k n GLY 58 Ca 0.00 -0.68 -0.18 0.00 0.00 0.00 0.00 46.02 45.16 1m1k n GLY 58 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1m1k s ASP 59 N -4.00 1.44 0.34 1.61 1.01 -1.26 -5.13 116.67 110.68 1m1k s ASP 59 Ca 0.00 -0.46 -0.12 0.00 0.71 0.00 0.00 52.55 52.68 1m1k s ASP 59 Cb 0.00 -0.07 -0.08 0.00 1.01 0.00 0.00 42.92 43.78 1m1k s ASP 59 CO 0.00 -0.02 0.72 -0.75 0.21 0.00 0.00 175.17 175.34 1m1k s LYS 60 N -1.19 3.89 0.48 8.23 2.47 -1.26 -4.96 119.74 127.40 1m1k s LYS 60 Ca -0.01 0.53 0.18 0.00 -1.56 0.00 0.00 55.97 55.11 1m1k s LYS 60 Cb -0.08 -2.44 1.19 0.00 -1.46 0.00 0.00 37.83 35.04 1m1k s LYS 60 CO 0.01 0.10 2.03 -1.00 0.16 0.00 0.00 175.35 176.65 1m1k h PRO 61 N 1.88 0.19 -3.27 4.03 0.13 -2.06 -3.42 132.00 129.49 1m1k h PRO 61 Ca -0.47 -0.01 -0.20 0.00 -0.87 0.00 0.00 66.00 64.44 1m1k h PRO 61 Cb 1.18 -0.04 -0.28 0.00 0.13 0.00 0.00 31.00 31.99 1m1k h PRO 61 CO 0.65 0.13 -0.54 0.99 -0.23 0.00 0.00 178.00 179.00 1m1k s THR 62 N -5.20 -0.02 0.40 1.56 2.01 -1.26 -5.03 115.64 108.10 1m1k s THR 62 Ca -0.06 0.06 -0.00 0.00 0.31 0.00 0.00 61.69 62.00 1m1k s THR 62 Cb 0.19 -0.26 -0.02 0.00 0.01 0.00 0.00 72.50 72.42 1m1k s THR 62 CO 0.72 0.03 0.63 -0.54 -0.69 0.00 0.00 174.62 174.77 1m1k s LYS 63 N 0.51 3.35 0.53 4.92 -0.14 -1.26 -4.87 119.74 122.78 1m1k s LYS 63 Ca -0.03 -0.30 -0.07 0.00 -1.36 0.00 0.00 55.97 54.21 1m1k s LYS 63 Cb -0.05 -2.58 -0.03 0.00 -1.68 0.00 0.00 37.83 33.49 1m1k s LYS 63 CO -0.02 -0.05 0.86 0.15 -0.76 0.00 0.00 175.35 175.53 1m1k s LYS 64 N -4.46 3.46 -0.02 1.68 1.02 -1.26 -2.19 119.74 117.96 1m1k s LYS 64 Ca 0.44 0.29 -0.30 0.00 0.02 0.00 0.00 55.97 56.42 1m1k s LYS 64 Cb -0.10 -2.30 -0.06 0.00 -0.52 0.00 0.00 37.83 34.85 1m1k s LYS 64 CO 0.38 -0.36 1.67 0.99 -0.92 0.00 0.00 175.35 177.11 1m1k s THR 65 N -2.88 3.43 -0.74 2.17 2.01 -0.74 -4.81 115.64 114.09 1m1k s THR 65 Ca 0.50 0.61 -0.02 0.00 0.31 0.00 0.00 61.69 63.09 1m1k s THR 65 Cb -0.10 -3.40 0.19 0.00 0.01 0.00 0.00 72.50 69.20 1m1k s THR 65 CO 0.47 -0.04 0.59 -0.62 -0.69 0.00 0.00 174.62 174.32 1m1k s ASP 66 N 3.20 5.55 0.43 3.53 2.15 -1.26 -4.04 116.67 126.23 1m1k s ASP 66 Ca 0.75 -3.25 0.06 0.00 0.43 0.00 0.00 52.55 50.54 1m1k s ASP 66 Cb -0.35 -1.88 -0.07 0.00 -0.30 0.00 0.00 42.92 40.33 1m1k s ASP 66 CO 0.31 -0.29 0.02 -0.76 -0.17 0.00 0.00 175.17 174.28 1m1k s LEU 67 N -0.64 2.77 -0.03 -1.34 1.43 -1.26 -1.93 118.68 117.67 1m1k s LEU 67 Ca 0.21 -1.42 0.05 0.00 -1.03 0.00 0.00 54.13 51.95 1m1k s LEU 67 Cb -0.14 -0.89 -0.01 0.00 0.03 0.00 0.00 46.19 45.18 1m1k s LEU 67 CO -0.08 -0.54 -0.18 -0.54 0.23 0.00 0.00 176.35 175.24 1m1k s LYS 68 N -3.75 1.72 -0.32 1.70 1.02 0.66 -4.63 119.74 116.14 1m1k s LYS 68 Ca 0.29 -0.66 -0.01 0.00 0.02 0.00 0.00 55.97 55.61 1m1k s LYS 68 Cb 0.08 -1.56 0.06 0.00 -0.52 0.00 0.00 37.83 35.90 1m1k s LYS 68 CO 0.15 0.32 0.04 0.71 -0.92 0.00 0.00 175.35 175.65 1m1k s TYR 69 N -0.18 3.36 -0.26 3.18 1.51 -0.82 -2.11 117.35 122.02 1m1k s TYR 69 Ca 0.01 -2.06 -0.10 0.00 -1.01 0.00 0.00 57.07 53.91 1m1k s TYR 69 Cb -0.10 -2.36 -0.04 0.00 -0.11 0.00 0.00 41.96 39.35 1m1k s TYR 69 CO 0.01 -0.85 0.15 1.03 -1.11 0.00 0.00 175.55 174.78 1m1k s ARG 70 N 1.20 3.91 0.13 -0.62 0.52 0.00 -1.42 118.95 122.67 1m1k s ARG 70 Ca -0.02 -0.35 -0.31 0.00 -0.52 0.00 0.00 55.73 54.53 1m1k s ARG 70 Cb -0.20 -3.53 -0.10 0.00 0.52 0.00 0.00 34.95 31.64 1m1k s ARG 70 CO -0.02 -0.10 1.65 0.00 0.02 0.00 0.00 175.30 176.84 1m1k n GLY 72 N 3.93 -1.24 0.02 0.00 0.00 0.64 -1.47 105.19 107.07 1m1k n GLY 72 Ca 0.15 -0.06 -0.03 0.00 0.00 0.00 0.00 46.02 46.09 1m1k n GLY 72 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1m1k n GLU 73 N -1.59 2.08 0.00 1.61 2.13 -1.26 -4.66 120.64 118.95 1m1k n GLU 73 Ca 0.05 0.01 0.09 0.00 0.66 0.00 0.00 57.16 57.97 1m1k n GLU 73 Cb 0.25 -1.11 -0.07 0.00 0.27 0.00 0.00 31.44 30.78 1m1k n GLU 73 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1m1k n GLY 75 N 1.38 0.51 3.74 0.00 0.00 -0.54 -4.98 105.19 105.30 1m1k n GLY 75 Ca 0.05 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.67 1m1k n GLY 75 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1m1k s LYS 76 N -0.51 4.57 0.40 1.61 1.02 -1.26 -4.62 119.74 120.95 1m1k s LYS 76 Ca 0.00 1.21 0.06 0.00 0.02 0.00 0.00 55.97 57.25 1m1k s LYS 76 Cb 0.00 -3.36 0.00 0.00 -0.52 0.00 0.00 37.83 33.95 1m1k s LYS 76 CO 0.00 0.28 0.56 0.00 -0.92 0.00 0.00 175.35 175.27 1m1k s ALA 77 N -0.13 4.23 0.01 5.17 0.00 -1.26 -2.53 121.76 127.24 1m1k s ALA 77 Ca 0.41 -1.46 -0.10 0.00 0.00 0.00 0.00 51.96 50.82 1m1k s ALA 77 Cb -0.22 -1.76 0.01 0.00 0.00 0.00 0.00 23.12 21.15 1m1k s ALA 77 CO 0.26 -0.22 0.19 -3.38 0.00 0.00 0.00 175.76 172.60 1m1k s HIS 78 N -2.34 -0.01 0.08 0.00 -3.43 -0.51 -4.96 115.29 104.13 1m1k s HIS 78 Ca 0.50 -0.08 0.01 0.00 -0.80 0.00 0.00 55.06 54.69 1m1k s HIS 78 Cb -0.10 -0.01 -0.04 0.00 -1.43 0.00 0.00 32.58 31.00 1m1k s HIS 78 CO 0.33 -0.35 0.20 -0.51 -2.00 0.00 0.00 174.74 172.42 1m1k s LEU 79 N -1.55 4.27 0.13 5.38 1.43 -1.26 -1.95 118.68 125.14 1m1k s LEU 79 Ca -0.12 0.21 0.04 0.00 -1.03 0.00 0.00 54.13 53.23 1m1k s LEU 79 Cb -0.05 -2.88 -0.04 0.00 0.03 0.00 0.00 46.19 43.24 1m1k s LEU 79 CO 0.01 0.15 -0.09 -0.13 0.23 0.00 0.00 176.35 176.52 1m1k s ARG 80 N -2.61 1.00 0.66 1.70 0.52 -1.26 -5.05 118.95 113.91 1m1k s ARG 80 Ca 0.34 -1.41 -0.17 0.00 -0.52 0.00 0.00 55.73 53.97 1m1k s ARG 80 Cb -0.13 -0.52 -0.03 0.00 0.52 0.00 0.00 34.95 34.80 1m1k s ARG 80 CO 0.27 0.05 0.87 0.39 0.02 0.00 0.00 175.30 176.90 1m1k n GLU 81 N -0.14 0.63 -3.39 3.54 1.02 -1.26 -4.83 120.64 116.21 1m1k n GLU 81 Ca -0.11 0.26 -0.20 0.00 -0.02 0.00 0.00 57.16 57.10 1m1k n GLU 81 Cb 0.61 -2.10 -0.02 0.00 -0.02 0.00 0.00 31.44 29.91 1m1k n GLU 81 CO 0.00 0.00 0.00 0.20 1.18 0.00 0.00 177.13 178.51 1m1k s GLY 82 N -1.42 2.08 -0.05 0.62 0.00 -1.26 -4.98 107.32 102.31 1m1k s GLY 82 Ca 0.73 -1.81 -0.04 0.00 0.00 0.00 0.00 44.72 43.60 1m1k s GLY 82 CO 0.50 -1.64 0.14 0.66 0.00 0.00 0.00 173.10 172.75 1m1k s TRP 83 N -2.45 -0.15 0.12 1.90 -2.14 -1.26 -4.72 118.94 110.24 1m1k s TRP 83 Ca 0.50 0.40 -0.35 0.00 2.66 0.00 0.00 56.10 59.31 1m1k s TRP 83 Cb -0.05 0.01 -0.16 0.00 -3.10 0.00 0.00 33.47 30.16 1m1k s TRP 83 CO 0.30 -0.10 1.28 0.54 -2.66 0.00 0.00 176.95 176.30 1m1k n ARG 84 N 3.40 1.19 -3.36 3.25 1.74 -1.26 -1.79 116.66 119.82 1m1k n ARG 84 Ca -0.17 0.43 -0.03 0.00 -0.77 0.00 0.00 57.85 57.30 1m1k n ARG 84 Cb 0.57 -2.02 -0.05 0.00 -1.02 0.00 0.00 32.46 29.94 1m1k n ARG 84 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1m1k s ALA 85 N 0.23 -1.64 0.36 7.54 0.00 -0.93 -4.88 121.76 122.44 1m1k s ALA 85 Ca 0.80 1.52 0.11 0.00 0.00 0.00 0.00 51.96 54.39 1m1k s ALA 85 Cb -0.91 -1.81 0.89 0.00 0.00 0.00 0.00 23.12 21.29 1m1k s ALA 85 CO 0.49 -1.17 1.83 0.78 0.00 0.00 0.00 175.76 177.69 1m1k h GLY 86 N 8.09 1.28 -5.17 0.00 0.00 -1.93 -3.41 103.07 101.93 1m1k h GLY 86 Ca -0.20 -0.28 -0.10 0.00 0.00 0.00 0.00 47.33 46.75 1m1k h GLY 86 CO 0.22 0.01 -0.13 -1.60 0.00 0.00 0.00 176.54 175.04 1m1k s ARG 87 N -5.65 0.58 -0.16 4.80 3.52 -1.26 -4.93 118.95 115.85 1m1k s ARG 87 Ca -0.10 0.69 -0.00 0.00 -0.13 0.00 0.00 55.73 56.20 1m1k s ARG 87 Cb 0.23 0.28 0.04 0.00 -1.56 0.00 0.00 34.95 33.94 1m1k s ARG 87 CO 0.79 -0.07 -0.08 -1.17 -0.81 0.00 0.00 175.30 173.96 1m1k s LEU 88 N 0.27 1.71 -0.04 -0.88 2.96 -1.26 0.11 118.68 121.55 1m1k s LEU 88 Ca -0.00 -0.62 0.06 0.00 -0.22 0.00 0.00 54.13 53.35 1m1k s LEU 88 Cb -0.03 -1.02 -0.01 0.00 0.50 0.00 0.00 46.19 45.62 1m1k s LEU 88 CO 0.01 -0.14 -0.23 -1.61 -1.32 0.00 0.00 176.35 173.06 1m1k s GLU 89 N 1.56 2.15 0.37 1.98 2.02 -0.25 -4.98 118.70 121.56 1m1k s GLU 89 Ca 0.02 -0.81 -0.08 0.00 0.02 0.00 0.00 54.97 54.12 1m1k s GLU 89 Cb -0.15 -1.91 -0.06 0.00 0.10 0.00 0.00 34.13 32.12 1m1k s GLU 89 CO -0.08 0.39 0.69 -0.06 0.02 0.00 0.00 175.26 176.22 1m1k s PHE 90 N -0.25 3.48 -0.43 1.61 0.40 -1.26 -0.26 117.98 121.27 1m1k s PHE 90 Ca 0.01 0.88 -0.09 0.00 -0.60 0.00 0.00 56.93 57.12 1m1k s PHE 90 Cb -0.12 -2.31 0.09 0.00 0.51 0.00 0.00 43.02 41.20 1m1k s PHE 90 CO 0.02 -0.02 0.29 -0.65 0.70 0.00 0.00 175.22 175.55 1m1k s GLN 91 N -3.83 2.58 0.00 0.44 -0.21 0.91 -4.80 119.66 114.75 1m1k s GLN 91 Ca 0.48 -1.54 0.00 0.00 0.02 0.00 0.00 55.36 54.32 1m1k s GLN 91 Cb -0.10 -3.83 0.00 0.00 1.00 0.00 0.00 33.01 30.07 1m1k s GLN 91 CO 0.32 -1.02 0.00 0.39 -2.12 0.00 0.00 175.29 172.86