#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ctm s SER 2 N 0.00 0.16 -0.19 1.61 0.01 -1.26 -5.16 113.70 108.87 2ctm s SER 2 Ca 0.00 -0.47 -0.08 0.00 1.31 0.00 0.00 55.95 56.71 2ctm s SER 2 Cb 0.00 0.21 0.08 0.00 0.21 0.00 0.00 66.02 66.52 2ctm s SER 2 CO 0.00 -0.47 0.43 -0.94 0.41 0.00 0.00 173.24 172.67 2ctm s SER 3 N -1.94 -0.37 -0.41 2.44 1.04 -1.26 -5.06 113.70 108.13 2ctm s SER 3 Ca -0.08 0.99 0.09 0.00 0.48 0.00 0.00 55.95 57.44 2ctm s SER 3 Cb -0.03 1.20 0.36 0.00 0.10 0.00 0.00 66.02 67.65 2ctm s SER 3 CO -0.03 -0.22 1.14 0.61 0.98 0.00 0.00 173.24 175.71 2ctm n GLY 4 N 5.03 1.33 3.79 7.32 0.00 -1.26 -5.14 105.19 116.26 2ctm n GLY 4 Ca -0.13 -0.38 -0.31 0.00 0.00 0.00 0.00 46.02 45.20 2ctm n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2ctm s SER 5 N -1.59 4.26 0.01 1.61 0.01 -1.26 -5.09 113.70 111.66 2ctm s SER 5 Ca 0.25 -1.52 0.00 0.00 1.31 0.00 0.00 55.95 55.99 2ctm s SER 5 Cb 0.35 0.42 0.00 0.00 0.21 0.00 0.00 66.02 67.00 2ctm s SER 5 CO -0.06 -0.89 0.00 -1.20 0.41 0.00 0.00 173.24 171.50 2ctm n SER 6 N -1.38 0.08 -1.14 2.44 7.64 -1.26 -5.12 113.62 114.88 2ctm n SER 6 Ca -0.13 0.02 0.00 0.00 1.01 0.00 0.00 58.87 59.76 2ctm n SER 6 Cb 0.66 -0.02 0.00 0.00 -1.01 0.00 0.00 64.21 63.84 2ctm n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2ctm n GLY 7 N 2.81 -1.17 3.53 0.23 0.00 -1.26 -4.98 105.19 104.35 2ctm n GLY 7 Ca 0.00 -0.30 -0.43 0.00 0.00 0.00 0.00 46.02 45.29 2ctm n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2ctm n ARG 8 N -0.21 0.98 -3.86 1.61 3.00 -1.26 -4.99 116.66 111.94 2ctm n ARG 8 Ca 0.00 0.35 -0.15 0.00 -0.01 0.00 0.00 57.85 58.04 2ctm n ARG 8 Cb 0.00 -1.69 -0.04 0.00 0.00 0.00 0.00 32.46 30.72 2ctm n ARG 8 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.63 178.07 2ctm n ILE 9 N -0.25 0.00 0.01 0.55 -5.35 -1.26 -5.08 119.36 107.99 2ctm n ILE 9 Ca 0.11 -1.83 -0.21 0.00 -0.27 0.00 0.00 62.75 60.56 2ctm n ILE 9 Cb 0.35 1.04 -0.14 0.00 -1.74 0.00 0.00 39.64 39.14 2ctm n ILE 9 CO 0.00 0.00 0.00 0.58 -1.76 0.00 0.00 176.55 175.37 2ctm h VAL 10 N 1.94 1.16 0.00 7.28 2.07 -1.94 -3.48 116.25 123.29 2ctm h VAL 10 Ca -0.24 -2.42 0.00 0.00 0.82 0.00 0.00 66.70 64.86 2ctm h VAL 10 Cb 1.09 2.83 0.00 0.00 -1.52 0.00 0.00 31.29 33.68 2ctm h VAL 10 CO 0.33 0.69 0.00 0.61 0.02 0.00 0.00 177.57 179.21 2ctm n GLY 11 N 1.71 -2.01 3.89 2.17 0.00 -1.26 -4.78 105.19 104.90 2ctm n GLY 11 Ca -0.22 -1.54 -0.33 0.00 0.00 0.00 0.00 46.02 43.92 2ctm n GLY 11 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2ctm s GLU 12 N 0.00 3.62 0.13 1.61 0.41 -1.26 -5.01 118.70 118.20 2ctm s GLU 12 Ca 0.00 -0.05 -0.26 0.00 -0.41 0.00 0.00 54.97 54.25 2ctm s GLU 12 Cb 0.00 -2.99 -0.04 0.00 -1.78 0.00 0.00 34.13 29.32 2ctm s GLU 12 CO 0.00 0.57 1.62 -0.07 -0.49 0.00 0.00 175.26 176.89 2ctm h LEU 13 N 3.53 -0.95 -1.06 1.80 4.07 -1.96 -1.10 115.31 119.64 2ctm h LEU 13 Ca -0.48 0.13 0.05 0.00 0.08 0.00 0.00 57.88 57.66 2ctm h LEU 13 Cb 1.18 0.39 -0.06 0.00 1.08 0.00 0.00 40.66 43.26 2ctm h LEU 13 CO 0.69 -0.36 0.63 -0.33 -1.08 0.00 0.00 178.44 177.98 2ctm h GLU 14 N -0.42 1.12 -0.90 1.13 5.08 -2.02 -1.86 114.58 116.71 2ctm h GLU 14 Ca 0.08 -0.07 0.04 0.00 -1.00 0.00 0.00 59.36 58.41 2ctm h GLU 14 Cb 0.54 -0.25 -0.06 0.00 0.50 0.00 0.00 28.75 29.48 2ctm h GLU 14 CO -0.30 0.74 0.58 1.96 -1.00 0.00 0.00 179.01 180.99 2ctm h GLN 15 N 1.16 1.08 -6.65 2.33 1.08 -1.68 -3.43 115.11 108.99 2ctm h GLN 15 Ca 0.40 -0.06 -0.56 0.00 -1.45 0.00 0.00 58.65 56.98 2ctm h GLN 15 Cb 0.12 -0.24 0.19 0.00 -0.05 0.00 0.00 27.48 27.49 2ctm h GLN 15 CO -0.15 0.71 -0.42 -1.33 -0.95 0.00 0.00 178.83 176.70 2ctm n MET 16 N -4.53 0.27 -4.30 1.46 2.81 -0.52 -4.71 117.12 107.60 2ctm n MET 16 Ca 0.12 0.13 -0.18 0.00 -1.81 0.00 0.00 57.70 55.96 2ctm n MET 16 Cb 0.11 -1.82 -0.14 0.00 -0.71 0.00 0.00 33.22 30.66 2ctm n MET 16 CO 0.00 0.00 0.00 0.14 1.51 0.00 0.00 175.97 177.62 2ctm s VAL 17 N -1.93 0.74 -0.27 2.03 -7.23 -0.42 -4.79 120.40 108.52 2ctm s VAL 17 Ca 0.65 -0.59 -0.11 0.00 -1.81 0.00 0.00 61.98 60.12 2ctm s VAL 17 Cb -0.34 -0.66 -0.05 0.00 0.56 0.00 0.00 36.38 35.89 2ctm s VAL 17 CO 0.59 0.07 0.21 -0.55 -0.31 0.00 0.00 175.10 175.10 2ctm s SER 18 N -0.58 6.06 0.21 4.85 0.15 -1.26 -1.82 113.70 121.31 2ctm s SER 18 Ca 0.01 0.04 0.10 0.00 0.70 0.00 0.00 55.95 56.80 2ctm s SER 18 Cb -0.05 -2.13 -0.04 0.00 -1.71 0.00 0.00 66.02 62.09 2ctm s SER 18 CO 0.00 -0.05 -0.11 -1.61 1.20 0.00 0.00 173.24 172.67 2ctm s GLU 19 N 1.69 1.99 -0.29 5.44 8.01 0.13 -4.94 118.70 130.72 2ctm s GLU 19 Ca 0.08 -1.39 -0.08 0.00 0.01 0.00 0.00 54.97 53.59 2ctm s GLU 19 Cb -0.16 -2.07 -0.01 0.00 -4.31 0.00 0.00 34.13 27.58 2ctm s GLU 19 CO 0.10 0.41 0.11 -0.51 0.01 0.00 0.00 175.26 175.37 2ctm s ASP 20 N -3.04 5.31 -0.23 -0.19 1.01 -1.26 -1.47 116.67 116.80 2ctm s ASP 20 Ca 0.26 -0.48 -0.05 0.00 0.71 0.00 0.00 52.55 53.00 2ctm s ASP 20 Cb -0.08 -1.95 -0.01 0.00 1.01 0.00 0.00 42.92 41.90 2ctm s ASP 20 CO 0.15 -0.15 -0.01 -0.69 0.21 0.00 0.00 175.17 174.69 2ctm s VAL 21 N 1.58 3.59 -0.58 -1.27 1.01 -0.41 -4.95 120.40 119.37 2ctm s VAL 21 Ca 0.05 -0.47 -0.27 0.00 0.00 0.00 0.00 61.98 61.29 2ctm s VAL 21 Cb -0.16 -2.67 -0.02 0.00 0.00 0.00 0.00 36.38 33.52 2ctm s VAL 21 CO 0.04 0.37 1.85 -2.16 0.00 0.00 0.00 175.10 175.20 2ctm s PRO 22 N 1.50 2.72 -0.08 2.72 0.04 -1.26 -1.46 135.00 139.18 2ctm s PRO 22 Ca 0.05 0.70 0.05 0.00 0.04 0.00 0.00 61.00 61.85 2ctm s PRO 22 Cb -0.15 -4.36 -0.00 0.00 0.04 0.00 0.00 34.50 30.03 2ctm s PRO 22 CO -0.01 -2.62 -0.24 -1.17 0.04 0.00 0.00 177.00 173.00 2ctm s LEU 23 N 8.78 2.07 0.54 -3.56 2.96 0.19 -4.99 118.68 124.68 2ctm s LEU 23 Ca 0.68 -0.53 -0.19 0.00 -0.22 0.00 0.00 54.13 53.87 2ctm s LEU 23 Cb -0.14 -1.37 -0.06 0.00 0.50 0.00 0.00 46.19 45.12 2ctm s LEU 23 CO 0.22 0.19 1.13 -0.62 -1.32 0.00 0.00 176.35 175.96 2ctm s ASP 24 N 0.12 5.72 0.17 3.68 -1.08 -1.26 -3.78 116.67 120.24 2ctm s ASP 24 Ca -0.12 2.17 0.24 0.00 -0.52 0.00 0.00 52.55 54.32 2ctm s ASP 24 Cb -0.16 -2.58 0.91 0.00 -1.46 0.00 0.00 42.92 39.63 2ctm s ASP 24 CO 0.06 -1.22 1.72 1.57 0.52 0.00 0.00 175.17 177.83 2ctm n HIS 25 N -1.31 0.61 -0.02 -5.34 -0.00 -1.26 -2.45 115.22 105.44 2ctm n HIS 25 Ca 0.12 0.21 -0.14 0.00 -0.00 0.00 0.00 57.72 57.90 2ctm n HIS 25 Cb 0.51 -0.84 -0.03 0.00 -0.00 0.00 0.00 29.99 29.63 2ctm n HIS 25 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 2ctm h ARG 26 N 0.00 0.72 -0.01 1.57 2.47 -1.95 -3.15 114.38 114.03 2ctm h ARG 26 Ca 0.00 -0.53 0.00 0.00 -1.26 0.00 0.00 59.98 58.19 2ctm h ARG 26 Cb 0.48 0.09 0.00 0.00 -1.65 0.00 0.00 29.97 28.90 2ctm h ARG 26 CO 0.00 1.15 -0.43 1.33 0.56 0.00 0.00 179.97 182.58 2ctm n VAL 27 N -3.94 0.00 0.01 2.04 0.24 -1.17 -4.40 118.33 111.10 2ctm n VAL 27 Ca -0.06 -0.14 -0.03 0.00 -2.04 0.00 0.00 64.34 62.08 2ctm n VAL 27 Cb 0.69 0.72 -0.02 0.00 -1.47 0.00 0.00 33.84 33.76 2ctm n VAL 27 CO 0.00 0.00 0.00 0.45 -2.14 0.00 0.00 176.83 175.14 2ctm h HIS 28 N 1.33 -0.25 -0.52 6.34 3.86 -1.44 -0.84 115.15 123.63 2ctm h HIS 28 Ca 0.00 0.01 0.04 0.00 -1.16 0.00 0.00 60.37 59.26 2ctm h HIS 28 Cb 0.59 0.11 -0.04 0.00 1.06 0.00 0.00 27.41 29.12 2ctm h HIS 28 CO 0.00 -0.09 0.28 0.00 0.86 0.00 0.00 177.93 178.98 2ctm h ALA 29 N -1.33 0.67 -1.12 2.45 0.00 -1.79 0.72 119.26 118.85 2ctm h ALA 29 Ca 0.00 0.01 0.32 0.00 0.00 0.00 0.00 54.91 55.24 2ctm h ALA 29 Cb 0.12 -0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.75 2ctm h ALA 29 CO -0.06 -0.05 0.78 0.00 0.00 0.00 0.00 179.25 179.93 2ctm h ARG 30 N 0.55 0.11 0.00 0.00 2.47 -1.70 -0.70 114.38 115.11 2ctm h ARG 30 Ca 0.23 -0.01 -0.22 0.00 -1.26 0.00 0.00 59.98 58.72 2ctm h ARG 30 Cb 0.11 -0.02 -0.03 0.00 -1.65 0.00 0.00 29.97 28.37 2ctm h ARG 30 CO -0.14 0.07 -1.26 -0.89 0.56 0.00 0.00 179.97 178.31 2ctm n ILE 31 N -4.32 1.52 -0.26 2.04 5.41 -0.35 -4.38 119.36 119.02 2ctm n ILE 31 Ca 0.25 -0.02 0.00 0.00 1.00 0.00 0.00 62.75 63.99 2ctm n ILE 31 Cb 1.12 -2.08 0.07 0.00 -0.71 0.00 0.00 39.64 38.05 2ctm n ILE 31 CO 0.00 0.00 0.00 0.40 0.00 0.00 0.00 176.55 176.95 2ctm h ILE 32 N -1.00 0.20 -0.03 1.39 2.04 -0.18 -3.20 117.51 116.73 2ctm h ILE 32 Ca -0.33 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.53 2ctm h ILE 32 Cb 1.23 0.20 0.00 0.00 -0.74 0.00 0.00 36.82 37.50 2ctm h ILE 32 CO -0.20 0.00 0.00 0.61 0.00 0.00 0.00 178.15 178.56 2ctm n GLY 33 N -1.49 -0.25 0.28 5.37 0.00 -0.34 -2.87 105.19 105.88 2ctm n GLY 33 Ca 0.09 -1.21 -0.07 0.00 0.00 0.00 0.00 46.02 44.83 2ctm n GLY 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2ctm n ALA 34 N 1.67 -0.42 0.16 4.61 0.00 -1.26 0.12 120.51 125.38 2ctm n ALA 34 Ca 0.00 0.56 0.03 0.00 0.00 0.00 0.00 53.44 54.04 2ctm n ALA 34 Cb 0.00 -0.04 0.21 0.00 0.00 0.00 0.00 19.45 19.62 2ctm n ALA 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2ctm h ARG 35 N 0.00 0.00 0.00 0.00 2.47 -2.00 -3.47 114.38 111.38 2ctm h ARG 35 Ca 0.11 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.83 2ctm h ARG 35 Cb 0.27 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.59 2ctm h ARG 35 CO -0.62 0.47 0.00 0.41 0.56 0.00 0.00 179.97 180.79 2ctm n GLY 36 N 0.60 1.20 0.13 0.04 0.00 0.32 -5.00 105.19 102.47 2ctm n GLY 36 Ca 0.00 -0.18 -0.20 0.00 0.00 0.00 0.00 46.02 45.65 2ctm n GLY 36 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2ctm h LYS 37 N 0.00 0.25 -0.88 1.61 1.63 -1.78 -3.28 116.57 114.13 2ctm h LYS 37 Ca 0.00 -0.42 0.21 0.00 -0.85 0.00 0.00 60.65 59.59 2ctm h LYS 37 Cb 0.06 0.16 -0.06 0.00 -0.60 0.00 0.00 32.23 31.79 2ctm h LYS 37 CO 0.00 1.13 0.59 0.00 -3.45 0.00 0.00 179.45 177.72 2ctm h ALA 38 N 0.23 2.39 0.00 5.00 0.00 -1.77 0.19 119.26 125.30 2ctm h ALA 38 Ca -0.39 0.00 -0.23 0.00 0.00 0.00 0.00 54.91 54.30 2ctm h ALA 38 Cb 2.04 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 19.80 2ctm h ALA 38 CO 0.10 -0.66 -1.16 0.97 0.00 0.00 0.00 179.25 178.50 2ctm h ILE 39 N 0.27 1.52 0.55 0.00 6.09 -1.52 -3.30 117.51 121.13 2ctm h ILE 39 Ca 0.44 -3.26 -0.03 0.00 -1.37 0.00 0.00 64.86 60.64 2ctm h ILE 39 Cb 1.30 2.76 0.01 0.00 0.47 0.00 0.00 36.82 41.35 2ctm h ILE 39 CO -0.12 0.87 -0.26 -0.09 -3.07 0.00 0.00 178.15 175.47 2ctm h ARG 40 N 0.00 -0.71 -0.83 2.19 9.65 -0.71 -2.23 114.38 121.75 2ctm h ARG 40 Ca -0.07 0.05 0.19 0.00 -1.10 0.00 0.00 59.98 59.04 2ctm h ARG 40 Cb 1.83 0.16 -0.11 0.00 -1.39 0.00 0.00 29.97 30.45 2ctm h ARG 40 CO 0.12 -0.41 0.32 1.57 2.80 0.00 0.00 179.97 184.37 2ctm h LYS 41 N -0.89 0.38 0.03 0.20 2.10 -1.50 -0.73 116.57 116.16 2ctm h LYS 41 Ca -0.08 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.56 2ctm h LYS 41 Cb 0.62 -0.09 -0.01 0.00 -0.90 0.00 0.00 32.23 31.86 2ctm h LYS 41 CO 0.12 0.25 -0.05 0.82 -2.00 0.00 0.00 179.45 178.60 2ctm h ILE 42 N 0.39 0.88 0.12 0.07 2.04 -1.61 0.18 117.51 119.59 2ctm h ILE 42 Ca 0.49 0.00 0.02 0.00 1.00 0.00 0.00 64.86 66.37 2ctm h ILE 42 Cb 0.86 0.88 -0.04 0.00 -0.74 0.00 0.00 36.82 37.78 2ctm h ILE 42 CO -0.49 0.00 -0.36 0.24 0.00 0.00 0.00 178.15 177.53 2ctm h MET 43 N -0.10 -0.57 -0.37 2.37 2.86 -0.54 -2.55 114.93 116.03 2ctm h MET 43 Ca 0.01 0.04 0.03 0.00 -2.06 0.00 0.00 59.70 57.71 2ctm h MET 43 Cb 0.11 0.13 -0.03 0.00 0.06 0.00 0.00 31.60 31.87 2ctm h MET 43 CO -0.03 -0.38 0.19 -0.44 1.06 0.00 0.00 176.91 177.31 2ctm h ASP 44 N -0.59 0.28 -0.97 1.22 3.32 -1.21 1.92 116.42 120.39 2ctm h ASP 44 Ca 0.03 0.02 0.27 0.00 0.02 0.00 0.00 57.03 57.36 2ctm h ASP 44 Cb 0.62 -0.04 -0.18 0.00 0.22 0.00 0.00 39.33 39.95 2ctm h ASP 44 CO -0.21 0.21 0.02 1.21 -1.72 0.00 0.00 179.24 178.74 2ctm n GLU 45 N -4.93 -0.08 0.00 3.56 4.07 0.62 0.29 120.64 124.17 2ctm n GLU 45 Ca 0.01 1.45 0.06 0.00 -0.06 0.00 0.00 57.16 58.62 2ctm n GLU 45 Cb 0.09 -2.31 0.05 0.00 -0.06 0.00 0.00 31.44 29.21 2ctm n GLU 45 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 2ctm n PHE 46 N -5.45 0.00 -3.46 4.31 3.72 -0.98 -4.99 117.46 110.62 2ctm n PHE 46 Ca 0.23 0.00 -0.20 0.00 -0.05 0.00 0.00 57.45 57.43 2ctm n PHE 46 Cb 0.75 0.00 0.08 0.00 -0.94 0.00 0.00 39.48 39.36 2ctm n PHE 46 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 176.76 178.34 2ctm n LYS 47 N 0.60 -7.01 -4.52 -1.08 4.76 0.61 -4.80 118.16 106.72 2ctm n LYS 47 Ca 0.07 0.79 -0.30 0.00 -2.87 0.00 0.00 58.31 56.01 2ctm n LYS 47 Cb 0.30 -5.69 -0.08 0.00 -1.84 0.00 0.00 35.03 27.72 2ctm n LYS 47 CO 0.00 0.00 0.00 0.14 -1.37 0.00 0.00 177.40 176.17 2ctm s VAL 48 N -3.32 1.60 -0.34 -0.18 -7.23 0.10 -4.88 120.40 106.16 2ctm s VAL 48 Ca 0.32 -1.89 0.03 0.00 -1.81 0.00 0.00 61.98 58.62 2ctm s VAL 48 Cb -0.14 -2.49 0.10 0.00 0.56 0.00 0.00 36.38 34.41 2ctm s VAL 48 CO 0.69 0.00 0.08 -1.81 -0.31 0.00 0.00 175.10 173.75 2ctm s ASP 49 N -3.89 4.51 0.04 4.85 1.01 -0.88 -4.50 116.67 117.81 2ctm s ASP 49 Ca 0.22 -2.05 -0.27 0.00 0.71 0.00 0.00 52.55 51.16 2ctm s ASP 49 Cb 0.04 -1.39 -0.05 0.00 1.01 0.00 0.00 42.92 42.52 2ctm s ASP 49 CO 0.12 -0.38 0.83 -0.63 0.21 0.00 0.00 175.17 175.32 2ctm s ILE 50 N 1.05 4.74 -0.14 0.77 1.01 -1.26 -1.63 121.20 125.75 2ctm s ILE 50 Ca 0.11 1.76 0.01 0.00 0.00 0.00 0.00 60.65 62.53 2ctm s ILE 50 Cb -0.19 -4.18 0.02 0.00 0.01 0.00 0.00 42.46 38.12 2ctm s ILE 50 CO -0.13 0.31 -0.14 -0.60 0.00 0.00 0.00 174.94 174.38 2ctm s ARG 51 N 0.22 2.26 0.26 2.79 6.06 0.14 -5.00 118.95 125.69 2ctm s ARG 51 Ca 0.42 -0.55 -0.06 0.00 -2.50 0.00 0.00 55.73 53.04 2ctm s ARG 51 Cb -0.21 -2.03 -0.06 0.00 0.06 0.00 0.00 34.95 32.72 2ctm s ARG 51 CO 0.24 -0.18 0.53 -0.06 -2.50 0.00 0.00 175.30 173.33 2ctm s PHE 52 N 1.33 3.47 -0.22 5.12 0.40 -1.26 -1.03 117.98 125.79 2ctm s PHE 52 Ca 0.01 0.68 -0.29 0.00 -0.60 0.00 0.00 56.93 56.73 2ctm s PHE 52 Cb -0.13 -2.12 -0.03 0.00 0.51 0.00 0.00 43.02 41.25 2ctm s PHE 52 CO -0.08 0.22 1.61 -1.25 0.70 0.00 0.00 175.22 176.42 2ctm s PRO 53 N -3.30 3.81 1.01 0.24 0.04 -1.25 -4.96 135.00 130.58 2ctm s PRO 53 Ca 0.44 1.66 -0.17 0.00 0.04 0.00 0.00 61.00 62.97 2ctm s PRO 53 Cb -0.11 -4.03 0.25 0.00 0.04 0.00 0.00 34.50 30.65 2ctm s PRO 53 CO 0.28 -1.28 0.89 1.04 0.04 0.00 0.00 177.00 177.96 2ctm n GLN 54 N 7.64 -2.81 -0.34 4.56 1.13 -1.26 -4.84 117.38 121.45 2ctm n GLN 54 Ca 0.19 -1.42 0.03 0.00 -1.94 0.00 0.00 57.00 53.85 2ctm n GLN 54 Cb 0.45 -1.34 0.19 0.00 0.11 0.00 0.00 30.24 29.66 2ctm n GLN 54 CO 0.00 0.00 0.00 0.77 -1.44 0.00 0.00 177.06 176.39 2ctm h SER 55 N -2.44 1.00 -1.47 1.08 0.02 -2.03 -2.39 113.55 107.31 2ctm h SER 55 Ca -0.33 0.00 -0.67 0.00 -0.84 0.00 0.00 61.79 59.95 2ctm h SER 55 Cb 1.03 -0.21 -0.25 0.00 0.14 0.00 0.00 62.40 63.10 2ctm h SER 55 CO 0.22 0.65 0.86 0.61 -1.14 0.00 0.00 176.83 178.03 2ctm n GLY 56 N -1.38 5.33 3.74 -3.77 0.00 -1.26 -4.96 105.19 102.88 2ctm n GLY 56 Ca 0.14 -2.24 -0.32 0.00 0.00 0.00 0.00 46.02 43.60 2ctm n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2ctm s ALA 57 N -3.47 3.45 0.24 4.61 0.00 -0.90 -5.02 121.76 120.66 2ctm s ALA 57 Ca 0.55 -0.92 0.01 0.00 0.00 0.00 0.00 51.96 51.59 2ctm s ALA 57 Cb 0.44 -1.46 0.26 0.00 0.00 0.00 0.00 23.12 22.36 2ctm s ALA 57 CO -0.25 0.68 1.60 -1.00 0.00 0.00 0.00 175.76 176.79 2ctm h PRO 58 N 4.11 0.46 -3.35 0.00 0.13 -1.93 -3.38 132.00 128.04 2ctm h PRO 58 Ca -0.49 -0.24 -0.63 0.00 -0.87 0.00 0.00 66.00 63.77 2ctm h PRO 58 Cb 1.18 0.01 -0.41 0.00 0.13 0.00 0.00 31.00 31.91 2ctm h PRO 58 CO 0.60 0.81 -0.68 0.16 -0.23 0.00 0.00 178.00 178.67 2ctm s ASP 59 N -6.87 4.11 0.00 1.44 1.47 -1.26 -4.94 116.67 110.61 2ctm s ASP 59 Ca -0.06 -2.76 0.15 0.00 1.18 0.00 0.00 52.55 51.06 2ctm s ASP 59 Cb 0.12 -1.40 0.88 0.00 -0.34 0.00 0.00 42.92 42.19 2ctm s ASP 59 CO 0.81 -0.26 1.36 -0.81 0.68 0.00 0.00 175.17 176.95 2ctm n PRO 60 N 3.41 0.41 -0.06 2.11 -0.04 -1.26 -1.90 135.00 137.68 2ctm n PRO 60 Ca 0.06 0.04 0.04 0.00 -0.04 0.00 0.00 63.50 63.60 2ctm n PRO 60 Cb 0.34 -1.50 0.07 0.00 -0.04 0.00 0.00 33.50 32.37 2ctm n PRO 60 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 2ctm n ASN 61 N -1.08 2.26 -4.21 3.54 0.23 -1.26 -4.39 115.26 110.35 2ctm n ASN 61 Ca 0.10 -2.42 -0.23 0.00 -0.53 0.00 0.00 54.58 51.50 2ctm n ASN 61 Cb 0.07 -0.19 -0.14 0.00 -2.08 0.00 0.00 39.78 37.45 2ctm n ASN 61 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2ctm s VAL 63 N -0.88 1.63 -0.31 0.00 -7.23 -0.54 -3.86 120.40 109.21 2ctm s VAL 63 Ca 0.05 -1.40 -0.07 0.00 -1.81 0.00 0.00 61.98 58.75 2ctm s VAL 63 Cb -0.09 -1.46 0.02 0.00 0.56 0.00 0.00 36.38 35.41 2ctm s VAL 63 CO 0.02 0.01 0.09 -0.89 -0.31 0.00 0.00 175.10 174.02 2ctm s THR 64 N -1.04 3.97 -0.18 5.32 2.01 -0.19 -1.29 115.64 124.23 2ctm s THR 64 Ca 0.06 -0.80 -0.06 0.00 0.31 0.00 0.00 61.69 61.20 2ctm s THR 64 Cb -0.10 -3.10 -0.03 0.00 0.01 0.00 0.00 72.50 69.28 2ctm s THR 64 CO 0.03 0.00 0.03 -0.69 -0.69 0.00 0.00 174.62 173.30 2ctm s VAL 65 N 1.48 4.36 0.17 3.82 1.01 -0.54 -0.68 120.40 130.02 2ctm s VAL 65 Ca 0.02 -0.18 0.05 0.00 0.00 0.00 0.00 61.98 61.87 2ctm s VAL 65 Cb -0.18 -2.96 -0.04 0.00 0.00 0.00 0.00 36.38 33.21 2ctm s VAL 65 CO 0.03 0.45 0.12 -0.89 0.00 0.00 0.00 175.10 174.81 2ctm s THR 66 N 0.59 4.38 0.00 3.92 2.01 -0.65 -0.70 115.64 125.20 2ctm s THR 66 Ca 0.01 -1.14 0.00 0.00 0.31 0.00 0.00 61.69 60.87 2ctm s THR 66 Cb -0.14 -3.24 0.00 0.00 0.01 0.00 0.00 72.50 69.14 2ctm s THR 66 CO 0.02 -0.12 0.00 0.61 -0.69 0.00 0.00 174.62 174.44 2ctm n GLY 67 N -0.35 3.40 3.30 4.40 0.00 -0.76 -2.07 105.19 113.11 2ctm n GLY 67 Ca -0.08 -1.84 -0.39 0.00 0.00 0.00 0.00 46.02 43.71 2ctm n GLY 67 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2ctm n LEU 68 N 0.00 -2.56 0.06 0.99 7.99 -1.26 -1.30 117.00 120.91 2ctm n LEU 68 Ca 0.00 0.66 0.09 0.00 -0.01 0.00 0.00 56.01 56.75 2ctm n LEU 68 Cb 0.00 -0.93 0.39 0.00 -0.11 0.00 0.00 43.42 42.76 2ctm n LEU 68 CO 0.00 -4.37 0.78 -0.81 -1.51 0.00 0.00 177.39 171.48 2ctm n PRO 69 N 1.10 0.09 -0.02 3.23 -0.04 -1.26 -1.46 135.00 136.63 2ctm n PRO 69 Ca 0.09 0.33 -0.08 0.00 -0.04 0.00 0.00 63.50 63.80 2ctm n PRO 69 Cb 0.48 -1.67 -0.14 0.00 -0.04 0.00 0.00 33.50 32.13 2ctm n PRO 69 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 2ctm n GLU 70 N -1.83 0.63 0.05 0.54 0.28 -1.26 -3.62 120.64 115.44 2ctm n GLU 70 Ca 0.03 0.27 -0.23 0.00 -0.16 0.00 0.00 57.16 57.07 2ctm n GLU 70 Cb 0.19 -1.78 -0.15 0.00 1.43 0.00 0.00 31.44 31.14 2ctm n GLU 70 CO 0.00 0.00 0.00 -0.91 -0.16 0.00 0.00 177.13 176.06 2ctm h ASN 71 N 0.00 0.56 0.50 -1.84 2.35 -1.80 -3.35 115.58 112.00 2ctm h ASN 71 Ca -0.29 -0.94 -0.02 0.00 -0.55 0.00 0.00 56.30 54.49 2ctm h ASN 71 Cb 1.99 -0.18 0.00 0.00 0.05 0.00 0.00 38.32 40.19 2ctm h ASN 71 CO 0.07 1.81 -0.25 0.58 -1.65 0.00 0.00 177.43 177.99 2ctm h VAL 72 N 0.08 0.50 -0.86 2.81 2.07 -1.44 -1.54 116.25 117.87 2ctm h VAL 72 Ca -0.37 0.00 0.21 0.00 0.82 0.00 0.00 66.70 67.36 2ctm h VAL 72 Cb 2.07 0.50 -0.15 0.00 -1.52 0.00 0.00 31.29 32.19 2ctm h VAL 72 CO 0.15 0.00 0.02 1.05 0.02 0.00 0.00 177.57 178.81 2ctm h GLU 73 N -0.68 0.07 -0.62 1.57 4.11 -1.75 0.49 114.58 117.77 2ctm h GLU 73 Ca -0.07 -0.00 -0.09 0.00 0.07 0.00 0.00 59.36 59.27 2ctm h GLU 73 Cb 0.53 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.74 2ctm h GLU 73 CO 0.11 0.05 0.04 0.93 0.07 0.00 0.00 179.01 180.20 2ctm h GLU 74 N 0.08 1.07 -0.46 1.06 4.39 -1.64 -3.00 114.58 116.08 2ctm h GLU 74 Ca 0.49 -0.32 -0.00 0.00 0.34 0.00 0.00 59.36 59.87 2ctm h GLU 74 Cb 0.93 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 29.45 2ctm h GLU 74 CO -0.77 1.03 0.28 0.00 -1.16 0.00 0.00 179.01 178.39 2ctm h ALA 75 N 1.01 0.58 0.23 3.43 0.00 0.90 -3.00 119.26 122.40 2ctm h ALA 75 Ca 0.18 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 55.05 2ctm h ALA 75 Cb 0.52 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 2ctm h ALA 75 CO 0.02 0.06 -0.46 0.82 0.00 0.00 0.00 179.25 179.69 2ctm h ILE 76 N 0.61 0.10 -1.04 0.00 2.04 -0.75 -0.80 117.51 117.67 2ctm h ILE 76 Ca 0.16 0.00 0.33 0.00 1.00 0.00 0.00 64.86 66.36 2ctm h ILE 76 Cb -0.03 0.10 -0.14 0.00 -0.74 0.00 0.00 36.82 36.01 2ctm h ILE 76 CO -0.03 0.00 0.61 -0.78 0.00 0.00 0.00 178.15 177.95 2ctm h ASP 77 N -0.77 0.48 -0.34 1.72 3.58 -1.45 0.56 116.42 120.20 2ctm h ASP 77 Ca -0.01 0.18 -0.13 0.00 0.42 0.00 0.00 57.03 57.49 2ctm h ASP 77 Cb 0.74 0.13 -0.01 0.00 1.72 0.00 0.00 39.33 41.92 2ctm h ASP 77 CO -0.20 -0.14 -0.30 -0.74 -2.88 0.00 0.00 179.24 174.98 2ctm h HIS 78 N 0.29 0.95 0.54 0.28 2.76 -1.14 -1.24 115.15 117.60 2ctm h HIS 78 Ca 0.74 -0.28 -0.03 0.00 -2.20 0.00 0.00 60.37 58.60 2ctm h HIS 78 Cb 1.79 -0.20 0.01 0.00 1.55 0.00 0.00 27.41 30.55 2ctm h HIS 78 CO -0.01 1.05 -0.26 0.82 -1.30 0.00 0.00 177.93 178.24 2ctm h ILE 79 N 0.58 0.46 -0.52 6.26 2.04 0.14 -2.73 117.51 123.74 2ctm h ILE 79 Ca 0.06 -0.09 -0.01 0.00 1.00 0.00 0.00 64.86 65.82 2ctm h ILE 79 Cb 0.88 0.49 -0.03 0.00 -0.74 0.00 0.00 36.82 37.43 2ctm h ILE 79 CO 0.08 0.01 0.27 -0.07 0.00 0.00 0.00 178.15 178.44 2ctm h LEU 80 N -0.78 0.64 -0.58 1.44 3.38 -1.19 -1.89 115.31 116.32 2ctm h LEU 80 Ca -0.07 -0.05 0.10 0.00 0.09 0.00 0.00 57.88 57.94 2ctm h LEU 80 Cb 0.58 -0.16 -0.07 0.00 0.09 0.00 0.00 40.66 41.10 2ctm h LEU 80 CO 0.12 0.53 0.18 -1.13 0.09 0.00 0.00 178.44 178.23 2ctm h ASN 81 N 0.72 0.13 0.41 -0.43 -1.24 -1.00 -1.45 115.58 112.72 2ctm h ASN 81 Ca 0.18 0.09 -0.19 0.00 0.71 0.00 0.00 56.30 57.09 2ctm h ASN 81 Cb 0.05 0.09 -0.01 0.00 0.73 0.00 0.00 38.32 39.18 2ctm h ASN 81 CO -0.03 0.08 -0.79 -0.07 -1.29 0.00 0.00 177.43 175.34 2ctm h LEU 82 N 0.34 0.37 -0.72 0.34 3.38 -1.16 -3.12 115.31 114.73 2ctm h LEU 82 Ca 0.29 -0.26 0.15 0.00 0.09 0.00 0.00 57.88 58.15 2ctm h LEU 82 Cb 0.39 -0.11 -0.10 0.00 0.09 0.00 0.00 40.66 40.92 2ctm h LEU 82 CO -0.33 1.01 0.19 -0.08 0.09 0.00 0.00 178.44 179.33 2ctm h GLU 83 N 0.19 0.29 -0.26 1.13 4.81 -0.47 0.83 114.58 121.10 2ctm h GLU 83 Ca -0.04 -0.02 -0.17 0.00 -0.13 0.00 0.00 59.36 59.01 2ctm h GLU 83 Cb 1.38 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 30.69 2ctm h GLU 83 CO 0.13 0.19 -0.50 1.49 -0.73 0.00 0.00 179.01 179.59 2ctm h GLU 84 N 0.30 0.80 -0.84 1.92 4.81 -1.50 -0.05 114.58 120.02 2ctm h GLU 84 Ca 0.40 -0.51 0.06 0.00 -0.13 0.00 0.00 59.36 59.18 2ctm h GLU 84 Cb 0.67 0.06 -0.06 0.00 0.63 0.00 0.00 28.75 30.05 2ctm h GLU 84 CO -0.48 1.14 0.52 1.49 -0.73 0.00 0.00 179.01 180.95 2ctm h GLU 85 N 0.56 0.92 0.05 1.92 4.81 -1.09 0.24 114.58 121.98 2ctm h GLU 85 Ca 0.01 -0.06 -0.10 0.00 -0.13 0.00 0.00 59.36 59.08 2ctm h GLU 85 Cb 1.10 -0.21 0.01 0.00 0.63 0.00 0.00 28.75 30.29 2ctm h GLU 85 CO 0.11 0.61 -0.43 1.88 -0.73 0.00 0.00 179.01 180.45 2ctm h TYR 86 N 0.95 0.34 -0.70 0.92 0.05 -0.88 -3.30 116.97 114.36 2ctm h TYR 86 Ca 0.36 -0.22 0.06 0.00 0.05 0.00 0.00 58.73 58.99 2ctm h TYR 86 Cb 0.16 -0.03 -0.04 0.00 1.01 0.00 0.00 36.73 37.83 2ctm h TYR 86 CO -0.04 1.10 0.46 -0.07 -1.05 0.00 0.00 178.16 178.57 2ctm h LEU 87 N -0.51 0.64 -1.37 3.88 3.38 -0.79 -1.78 115.31 118.76 2ctm h LEU 87 Ca -0.07 0.00 0.34 0.00 0.09 0.00 0.00 57.88 58.25 2ctm h LEU 87 Cb 1.26 -0.14 -0.11 0.00 0.09 0.00 0.00 40.66 41.76 2ctm h LEU 87 CO 0.08 0.42 0.74 0.00 0.09 0.00 0.00 178.44 179.77 2ctm h ALA 88 N 1.62 2.44 -1.13 1.53 0.00 -0.61 -0.41 119.26 122.71 2ctm h ALA 88 Ca 0.30 0.09 -0.79 0.00 0.00 0.00 0.00 54.91 54.52 2ctm h ALA 88 Cb 0.25 0.12 -0.26 0.00 0.00 0.00 0.00 17.79 17.90 2ctm h ALA 88 CO -0.10 -0.96 1.12 -0.40 0.00 0.00 0.00 179.25 178.91 2ctm n ASP 89 N -4.68 7.43 -4.33 0.00 5.75 -0.67 -4.90 116.55 115.16 2ctm n ASP 89 Ca 0.31 -3.68 -0.43 0.00 -0.01 0.00 0.00 54.79 50.97 2ctm n ASP 89 Cb 1.13 -1.16 0.00 0.00 -1.03 0.00 0.00 41.12 40.07 2ctm n ASP 89 CO 0.00 0.00 0.00 -0.24 -0.11 0.00 0.00 177.20 176.85 2ctm n SER 90 N -0.05 5.08 -2.49 -1.12 2.88 -0.16 -4.97 113.62 112.79 2ctm n SER 90 Ca 0.50 -2.99 0.00 0.00 -1.33 0.00 0.00 58.87 55.05 2ctm n SER 90 Cb 0.26 -1.59 0.00 0.00 -0.75 0.00 0.00 64.21 62.13 2ctm n SER 90 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2ctm n GLY 91 N 4.06 0.03 0.00 0.46 0.00 -1.26 -4.88 105.19 103.59 2ctm n GLY 91 Ca 0.40 -1.67 0.06 0.00 0.00 0.00 0.00 46.02 44.81 2ctm n GLY 91 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2ctm n PRO 92 N 0.00 0.49 -1.38 1.61 -0.04 -1.26 -4.82 135.00 129.59 2ctm n PRO 92 Ca 0.00 0.00 -0.53 0.00 -0.04 0.00 0.00 63.50 62.93 2ctm n PRO 92 Cb 0.00 -1.36 -0.09 0.00 -0.04 0.00 0.00 33.50 32.01 2ctm n PRO 92 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2ctm n SER 93 N -0.86 1.53 -3.83 3.54 2.88 -1.26 -4.87 113.62 110.74 2ctm n SER 93 Ca 0.08 0.45 -0.09 0.00 -1.33 0.00 0.00 58.87 57.99 2ctm n SER 93 Cb 0.04 -1.13 -0.04 0.00 -0.75 0.00 0.00 64.21 62.33 2ctm n SER 93 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 2ctm s SER 94 N 7.17 -0.19 0.00 -3.46 1.04 -1.26 -5.16 113.70 111.84 2ctm s SER 94 Ca 1.15 -0.64 0.11 0.00 0.48 0.00 0.00 55.95 57.06 2ctm s SER 94 Cb -1.08 0.58 0.09 0.00 0.10 0.00 0.00 66.02 65.72 2ctm s SER 94 CO 0.54 -1.09 0.86 0.61 0.98 0.00 0.00 173.24 175.14