#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ust n GLU 40 N 0.00 2.70 -1.13 -1.58 1.02 -1.26 -4.85 120.64 115.54 1ust n GLU 40 Ca 0.00 0.96 -0.23 0.00 -0.02 0.00 0.00 57.16 57.87 1ust n GLU 40 Cb 0.00 -2.74 -0.11 0.00 -0.02 0.00 0.00 31.44 28.57 1ust n GLU 40 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 1ust n GLU 41 N 2.16 2.70 -0.06 3.49 2.13 -1.26 -4.54 120.64 125.27 1ust n GLU 41 Ca 0.09 -1.50 -0.13 0.00 0.66 0.00 0.00 57.16 56.28 1ust n GLU 41 Cb 0.37 -2.33 -0.07 0.00 0.27 0.00 0.00 31.44 29.68 1ust n GLU 41 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1ust h ALA 42 N 3.81 0.22 0.00 4.31 0.00 -1.93 -3.36 119.26 122.30 1ust h ALA 42 Ca 0.47 -0.30 -0.06 0.00 0.00 0.00 0.00 54.91 55.02 1ust h ALA 42 Cb 1.01 -0.05 -0.12 0.00 0.00 0.00 0.00 17.79 18.63 1ust h ALA 42 CO 0.87 0.07 -0.61 0.45 0.00 0.00 0.00 179.25 180.02 1ust n SER 43 N -4.59 0.70 -1.86 0.00 2.88 -1.26 -3.87 113.62 105.62 1ust n SER 43 Ca -0.06 -2.26 -0.18 0.00 -1.33 0.00 0.00 58.87 55.05 1ust n SER 43 Cb 0.34 -0.28 0.09 0.00 -0.75 0.00 0.00 64.21 63.60 1ust n SER 43 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1ust n SER 44 N -0.09 4.83 -4.81 -3.46 7.64 -1.26 -4.88 113.62 111.59 1ust n SER 44 Ca 0.05 -3.10 -0.38 0.00 1.01 0.00 0.00 58.87 56.45 1ust n SER 44 Cb 0.83 -0.84 -0.06 0.00 -1.01 0.00 0.00 64.21 63.13 1ust n SER 44 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 1ust s LYS 45 N -2.16 4.21 -0.40 1.43 -0.14 -1.26 -4.99 119.74 116.43 1ust s LYS 45 Ca 0.37 0.75 -0.28 0.00 -1.36 0.00 0.00 55.97 55.45 1ust s LYS 45 Cb 0.30 -3.20 -0.02 0.00 -1.68 0.00 0.00 37.83 33.24 1ust s LYS 45 CO 0.04 0.61 1.81 -1.12 -0.76 0.00 0.00 175.35 175.93 1ust s SER 46 N -1.19 5.73 0.31 2.83 0.01 -1.26 -4.84 113.70 115.29 1ust s SER 46 Ca 0.31 1.06 0.01 0.00 1.31 0.00 0.00 55.95 58.64 1ust s SER 46 Cb -0.19 -2.53 0.52 0.00 0.21 0.00 0.00 66.02 64.03 1ust s SER 46 CO 0.20 -1.88 1.89 1.88 0.41 0.00 0.00 173.24 175.74 1ust h TYR 47 N 13.44 0.77 -0.75 2.43 -1.99 -1.94 -1.00 116.97 127.93 1ust h TYR 47 Ca -0.31 -0.04 0.09 0.00 2.00 0.00 0.00 58.73 60.47 1ust h TYR 47 Cb 1.17 -0.24 -0.07 0.00 2.00 0.00 0.00 36.73 39.59 1ust h TYR 47 CO 0.98 0.61 0.39 -0.09 -0.00 0.00 0.00 178.16 180.05 1ust h ARG 48 N 0.76 0.64 -0.02 4.88 2.43 -1.93 0.49 114.38 121.62 1ust h ARG 48 Ca 0.18 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.31 1ust h ARG 48 Cb 0.18 -0.15 -0.00 0.00 -0.42 0.00 0.00 29.97 29.58 1ust h ARG 48 CO -0.01 0.43 0.00 1.49 -1.51 0.00 0.00 179.97 180.36 1ust h GLU 49 N 0.66 0.04 -0.27 0.20 4.57 -1.73 0.11 114.58 118.17 1ust h GLU 49 Ca 0.36 -0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.58 1ust h GLU 49 Cb 0.36 -0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 28.90 1ust h GLU 49 CO -0.26 0.31 -0.03 -0.07 -1.18 0.00 0.00 179.01 177.79 1ust h LEU 50 N -0.24 -0.17 0.05 1.64 4.07 -0.37 0.29 115.31 120.58 1ust h LEU 50 Ca 0.01 0.07 -0.00 0.00 0.08 0.00 0.00 57.88 58.03 1ust h LEU 50 Cb 0.30 0.13 0.00 0.00 1.08 0.00 0.00 40.66 42.17 1ust h LEU 50 CO 0.00 -0.05 -0.02 0.40 -1.08 0.00 0.00 178.44 177.69 1ust h ILE 51 N 0.04 1.17 -0.26 1.22 2.04 -0.01 -2.17 117.51 119.54 1ust h ILE 51 Ca 0.13 -0.71 -0.00 0.00 1.00 0.00 0.00 64.86 65.27 1ust h ILE 51 Cb 0.18 1.64 -0.01 0.00 -0.74 0.00 0.00 36.82 37.89 1ust h ILE 51 CO -0.24 0.18 0.15 0.40 0.00 0.00 0.00 178.15 178.64 1ust h ILE 52 N -0.38 1.11 -0.83 -0.67 2.04 -0.57 1.10 117.51 119.31 1ust h ILE 52 Ca -0.01 -0.28 0.11 0.00 1.00 0.00 0.00 64.86 65.69 1ust h ILE 52 Cb 0.34 0.82 -0.08 0.00 -0.74 0.00 0.00 36.82 37.17 1ust h ILE 52 CO 0.01 0.11 0.46 -0.33 0.00 0.00 0.00 178.15 178.40 1ust h GLU 53 N 0.32 0.72 0.23 2.37 4.39 -0.45 0.14 114.58 122.30 1ust h GLU 53 Ca 0.09 -0.04 -0.01 0.00 0.34 0.00 0.00 59.36 59.74 1ust h GLU 53 Cb 0.04 -0.16 0.00 0.00 -0.10 0.00 0.00 28.75 28.53 1ust h GLU 53 CO -0.02 0.48 -0.11 0.78 -1.16 0.00 0.00 179.01 178.98 1ust h GLY 54 N 0.74 -0.32 1.59 -3.84 0.00 -0.90 -3.02 103.07 97.32 1ust h GLY 54 Ca 0.42 0.12 0.06 0.00 0.00 0.00 0.00 47.33 47.92 1ust h GLY 54 CO -0.28 -0.12 0.15 -2.00 0.00 0.00 0.00 176.54 174.29 1ust h LEU 55 N -0.99 0.03 -0.29 3.11 5.85 0.16 0.94 115.31 124.13 1ust h LEU 55 Ca -0.03 -0.00 -0.20 0.00 0.84 0.00 0.00 57.88 58.49 1ust h LEU 55 Cb 0.44 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.45 1ust h LEU 55 CO 0.05 0.02 -0.87 0.00 -0.34 0.00 0.00 178.44 177.30 1ust h THR 56 N 0.04 1.49 0.00 1.05 1.03 -0.85 -2.92 112.91 112.75 1ust h THR 56 Ca 0.10 -2.60 -0.14 0.00 -0.01 0.00 0.00 66.41 63.76 1ust h THR 56 Cb 0.36 2.45 -0.02 0.00 -1.07 0.00 0.00 68.15 69.87 1ust h THR 56 CO -0.01 0.76 -0.81 0.00 -0.01 0.00 0.00 175.52 175.45 1ust h ALA 57 N 0.97 0.16 0.06 0.00 0.00 -0.55 -3.41 119.26 116.49 1ust h ALA 57 Ca -0.04 -0.92 -0.00 0.00 0.00 0.00 0.00 54.91 53.94 1ust h ALA 57 Cb 1.50 0.49 0.00 0.00 0.00 0.00 0.00 17.79 19.78 1ust h ALA 57 CO 0.13 0.47 -0.03 1.37 0.00 0.00 0.00 179.25 181.19 1ust h LEU 58 N -1.00 -0.07 0.00 0.00 -0.00 0.58 -3.44 115.31 111.38 1ust h LEU 58 Ca -0.22 -0.53 0.00 0.00 -0.00 0.00 0.00 57.88 57.14 1ust h LEU 58 Cb 1.12 0.02 0.00 0.00 -0.00 0.00 0.00 40.66 41.80 1ust h LEU 58 CO -0.13 0.63 0.00 2.29 -0.00 0.00 0.00 178.44 181.23 1ust n LYS 59 N -4.78 0.00 0.00 0.17 0.00 -1.10 -4.83 118.16 107.63 1ust n LYS 59 Ca -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.24 1ust n LYS 59 Cb 0.29 -0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.31 1ust n LYS 59 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1ust n GLU 60 N 0.00 0.00 0.08 -1.58 1.02 -1.26 -0.71 120.64 118.19 1ust n GLU 60 Ca 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 57.16 57.08 1ust n GLU 60 Cb 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.38 1ust n GLU 60 CO 0.00 0.00 0.00 0.07 1.18 0.00 0.00 177.13 178.38 1ust h ARG 61 N 0.00 0.02 0.00 3.49 0.11 -2.00 -3.46 114.38 112.54 1ust h ARG 61 Ca 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 59.98 60.06 1ust h ARG 61 Cb 0.00 0.01 0.00 0.00 1.11 0.00 0.00 29.97 31.09 1ust h ARG 61 CO 0.00 0.91 0.00 0.36 0.10 0.00 0.00 179.97 181.34 1ust n LYS 62 N -3.49 0.00 -3.94 0.08 0.00 0.11 -5.08 118.16 105.84 1ust n LYS 62 Ca -0.01 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.21 1ust n LYS 62 Cb 0.85 0.00 -0.10 0.00 -0.00 0.00 0.00 35.03 35.78 1ust n LYS 62 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.40 177.60 1ust s GLY 63 N 0.00 0.17 0.10 2.58 0.00 -0.29 -4.15 107.32 105.73 1ust s GLY 63 Ca 0.00 -0.44 0.03 0.00 0.00 0.00 0.00 44.72 44.31 1ust s GLY 63 CO 0.00 -0.55 -0.09 -0.45 0.00 0.00 0.00 173.10 172.01 1ust s SER 64 N -1.56 1.39 0.81 1.64 0.15 -0.30 -4.71 113.70 111.12 1ust s SER 64 Ca -0.14 -0.85 -0.12 0.00 0.70 0.00 0.00 55.95 55.54 1ust s SER 64 Cb -0.08 0.02 0.08 0.00 -1.71 0.00 0.00 66.02 64.34 1ust s SER 64 CO -0.01 -0.30 1.17 -0.55 1.20 0.00 0.00 173.24 174.75 1ust s SER 65 N -2.57 3.75 0.18 5.45 0.15 -1.26 -0.50 113.70 118.89 1ust s SER 65 Ca 0.07 2.22 -0.19 0.00 0.70 0.00 0.00 55.95 58.74 1ust s SER 65 Cb -0.01 -2.57 0.11 0.00 -1.71 0.00 0.00 66.02 61.84 1ust s SER 65 CO -0.01 -2.56 1.62 0.03 1.20 0.00 0.00 173.24 173.53 1ust h ARG 66 N -1.01 -0.14 -1.01 5.44 3.08 -1.91 -1.85 114.38 116.97 1ust h ARG 66 Ca -0.45 0.01 0.24 0.00 0.07 0.00 0.00 59.98 59.84 1ust h ARG 66 Cb 1.28 0.03 -0.10 0.00 0.08 0.00 0.00 29.97 31.25 1ust h ARG 66 CO 0.47 -0.09 0.63 -1.00 -1.07 0.00 0.00 179.97 178.90 1ust h PRO 67 N -0.15 0.53 -0.38 0.04 0.13 -1.92 0.23 132.00 130.49 1ust h PRO 67 Ca 0.21 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 65.27 1ust h PRO 67 Cb 0.48 -0.12 -0.02 0.00 0.13 0.00 0.00 31.00 31.47 1ust h PRO 67 CO -0.54 0.35 0.10 0.00 -0.23 0.00 0.00 178.00 177.69 1ust h ALA 68 N 1.66 0.50 -0.36 -0.56 0.00 -1.69 0.11 119.26 118.92 1ust h ALA 68 Ca 0.60 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 55.27 1ust h ALA 68 Cb 1.24 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 1ust h ALA 68 CO -0.36 0.16 0.00 -0.07 0.00 0.00 0.00 179.25 178.98 1ust h LEU 69 N 0.46 0.61 -1.47 0.00 3.38 -0.94 -0.71 115.31 116.65 1ust h LEU 69 Ca 0.12 -0.31 0.03 0.00 0.09 0.00 0.00 57.88 57.81 1ust h LEU 69 Cb 0.28 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.84 1ust h LEU 69 CO -0.00 0.77 0.39 0.11 0.09 0.00 0.00 178.44 179.80 1ust h LYS 70 N 0.44 0.68 0.01 1.13 1.57 -0.42 0.53 116.57 120.52 1ust h LYS 70 Ca 0.10 -0.04 -0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1ust h LYS 70 Cb 0.45 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.61 1ust h LYS 70 CO 0.02 0.45 -0.01 -0.22 -0.57 0.00 0.00 179.45 179.12 1ust h LYS 71 N 0.70 -0.02 -0.77 3.15 3.64 -0.47 -2.13 116.57 120.67 1ust h LYS 71 Ca 0.23 0.00 0.14 0.00 -1.27 0.00 0.00 60.65 59.75 1ust h LYS 71 Cb 0.06 0.00 -0.09 0.00 -0.41 0.00 0.00 32.23 31.79 1ust h LYS 71 CO -0.06 0.42 0.34 0.35 -2.27 0.00 0.00 179.45 178.23 1ust h PHE 72 N -0.46 0.59 -0.34 1.91 3.57 -0.46 -1.21 116.94 120.55 1ust h PHE 72 Ca -0.00 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.52 1ust h PHE 72 Cb 0.44 -0.15 -0.02 0.00 2.79 0.00 0.00 35.95 39.02 1ust h PHE 72 CO 0.08 0.11 0.15 0.82 -2.23 0.00 0.00 178.31 177.24 1ust h ILE 73 N 0.51 1.17 -0.69 1.41 2.04 -0.83 -2.27 117.51 118.85 1ust h ILE 73 Ca 0.42 -0.52 -0.01 0.00 1.00 0.00 0.00 64.86 65.74 1ust h ILE 73 Cb 0.60 0.90 -0.03 0.00 -0.74 0.00 0.00 36.82 37.54 1ust h ILE 73 CO -0.37 0.19 0.38 0.11 0.00 0.00 0.00 178.15 178.46 1ust h LYS 74 N 0.40 0.95 -0.39 2.37 1.57 -0.57 0.88 116.57 121.78 1ust h LYS 74 Ca 0.11 -0.10 -0.10 0.00 -1.87 0.00 0.00 60.65 58.70 1ust h LYS 74 Cb 0.16 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.26 1ust h LYS 74 CO -0.01 0.69 -0.14 0.93 -0.57 0.00 0.00 179.45 180.35 1ust h GLU 75 N 0.96 0.78 0.07 3.15 5.08 -1.06 -3.21 114.58 120.35 1ust h GLU 75 Ca 0.25 -0.32 -0.37 0.00 -1.00 0.00 0.00 59.36 57.91 1ust h GLU 75 Cb 0.01 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.19 1ust h GLU 75 CO -0.04 0.94 -2.17 0.09 -1.00 0.00 0.00 179.01 176.83 1ust n ASN 76 N -4.31 2.06 -3.64 1.42 3.02 -0.87 -4.70 115.26 108.24 1ust n ASN 76 Ca -0.02 0.09 -0.27 0.00 -0.03 0.00 0.00 54.58 54.35 1ust n ASN 76 Cb 0.39 -0.70 -0.10 0.00 -0.61 0.00 0.00 39.78 38.76 1ust n ASN 76 CO 0.00 0.00 0.00 -1.22 -2.62 0.00 0.00 177.26 173.42 1ust n TYR 77 N -3.45 2.61 0.31 3.10 4.02 0.30 -4.92 117.16 119.13 1ust n TYR 77 Ca -0.38 -4.09 0.20 0.00 -0.01 0.00 0.00 57.90 53.63 1ust n TYR 77 Cb 1.01 -0.48 1.10 0.00 -0.02 0.00 0.00 39.34 40.95 1ust n TYR 77 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 176.86 174.85 1ust h PRO 78 N 4.93 0.00 0.05 -0.72 0.13 -1.66 0.12 132.00 134.85 1ust h PRO 78 Ca 0.17 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1ust h PRO 78 Cb 0.75 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.87 1ust h PRO 78 CO 0.69 0.00 -0.12 0.82 -0.23 0.00 0.00 178.00 179.16 1ust h ILE 79 N 0.00 0.00 -0.06 -3.56 5.03 -1.90 0.15 117.51 117.17 1ust h ILE 79 Ca 0.00 0.00 -0.20 0.00 -0.12 0.00 0.00 64.86 64.54 1ust h ILE 79 Cb 0.02 0.00 -0.00 0.00 -3.03 0.00 0.00 36.82 33.81 1ust h ILE 79 CO 0.00 0.00 -0.80 0.58 -0.68 0.00 0.00 178.15 177.25 1ust h VAL 80 N -0.19 1.37 -0.85 1.67 2.07 -1.63 -3.15 116.25 115.55 1ust h VAL 80 Ca -0.00 -2.22 0.12 0.00 0.82 0.00 0.00 66.70 65.42 1ust h VAL 80 Cb 0.18 2.19 -0.08 0.00 -1.52 0.00 0.00 31.29 32.06 1ust h VAL 80 CO -0.05 0.67 0.47 1.23 0.02 0.00 0.00 177.57 179.90 1ust h GLY 81 N 1.19 1.36 -3.49 2.17 0.00 -0.60 0.63 103.07 104.33 1ust h GLY 81 Ca -0.05 -0.29 -0.35 0.00 0.00 0.00 0.00 47.33 46.64 1ust h GLY 81 CO 0.14 0.05 0.39 -1.26 0.00 0.00 0.00 176.54 175.86 1ust n SER 82 N -4.80 3.90 -4.76 0.19 2.88 0.51 -4.81 113.62 106.74 1ust n SER 82 Ca 0.16 -3.49 -0.40 0.00 -1.33 0.00 0.00 58.87 53.80 1ust n SER 82 Cb 0.36 -0.77 -0.04 0.00 -0.75 0.00 0.00 64.21 63.02 1ust n SER 82 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1ust s ALA 83 N -3.18 3.41 0.26 -1.46 0.00 0.21 -4.93 121.76 116.07 1ust s ALA 83 Ca 0.54 0.96 -0.04 0.00 0.00 0.00 0.00 51.96 53.42 1ust s ALA 83 Cb 0.45 -3.35 0.32 0.00 0.00 0.00 0.00 23.12 20.54 1ust s ALA 83 CO 0.10 -0.25 1.88 0.77 0.00 0.00 0.00 175.76 178.25 1ust h SER 84 N 3.68 0.99 -0.58 0.00 0.02 -1.92 -2.27 113.55 113.46 1ust h SER 84 Ca -0.47 -0.09 -0.11 0.00 -0.84 0.00 0.00 61.79 60.27 1ust h SER 84 Cb 1.21 -0.25 -0.06 0.00 0.14 0.00 0.00 62.40 63.44 1ust h SER 84 CO 0.66 0.81 0.12 -0.46 -1.14 0.00 0.00 176.83 176.83 1ust n ASN 85 N -4.34 4.85 -0.17 3.07 0.23 -1.26 -4.55 115.26 113.09 1ust n ASN 85 Ca 0.08 -3.13 -0.05 0.00 -0.53 0.00 0.00 54.58 50.94 1ust n ASN 85 Cb 0.11 -0.69 0.04 0.00 -2.08 0.00 0.00 39.78 37.17 1ust n ASN 85 CO 0.00 0.00 0.00 0.15 -0.93 0.00 0.00 177.26 176.48 1ust h PHE 86 N 2.86 0.53 -0.68 -2.53 3.57 -1.66 0.18 116.94 119.21 1ust h PHE 86 Ca 0.13 0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.64 1ust h PHE 86 Cb 2.04 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 40.58 1ust h PHE 86 CO 1.08 0.29 0.38 0.22 -2.23 0.00 0.00 178.31 178.05 1ust h ASP 87 N 0.57 0.85 -0.03 0.41 1.82 -1.80 0.20 116.42 118.43 1ust h ASP 87 Ca 0.21 -0.09 -0.01 0.00 -0.39 0.00 0.00 57.03 56.75 1ust h ASP 87 Cb 0.05 -0.22 -0.00 0.00 0.68 0.00 0.00 39.33 39.84 1ust h ASP 87 CO -0.11 0.69 -0.01 0.25 -1.61 0.00 0.00 179.24 178.45 1ust h LEU 88 N 0.93 0.06 -0.58 2.28 7.12 -1.80 -2.99 115.31 120.33 1ust h LEU 88 Ca 0.24 -0.41 -0.02 0.00 0.13 0.00 0.00 57.88 57.83 1ust h LEU 88 Cb 0.03 -0.02 -0.03 0.00 -0.53 0.00 0.00 40.66 40.11 1ust h LEU 88 CO -0.04 0.46 0.30 1.88 -0.13 0.00 0.00 178.44 180.91 1ust h TYR 89 N -0.33 0.82 -0.33 1.25 -1.99 -0.42 -2.30 116.97 113.66 1ust h TYR 89 Ca 0.01 -0.03 0.02 0.00 2.00 0.00 0.00 58.73 60.73 1ust h TYR 89 Cb 0.43 -0.26 -0.03 0.00 2.00 0.00 0.00 36.73 38.88 1ust h TYR 89 CO 0.07 0.61 0.16 0.35 -0.00 0.00 0.00 178.16 179.35 1ust h PHE 90 N 0.79 0.30 -0.59 4.88 3.57 -0.65 0.30 116.94 125.54 1ust h PHE 90 Ca 0.20 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.70 1ust h PHE 90 Cb 0.08 -0.09 -0.03 0.00 2.79 0.00 0.00 35.95 38.70 1ust h PHE 90 CO -0.01 0.16 0.30 -0.91 -2.23 0.00 0.00 178.31 175.62 1ust h ASN 91 N 0.34 0.77 -0.62 0.41 2.35 -1.37 0.21 115.58 117.67 1ust h ASN 91 Ca 0.14 -0.12 -0.06 0.00 -0.55 0.00 0.00 56.30 55.71 1ust h ASN 91 Cb 0.05 -0.20 -0.03 0.00 0.05 0.00 0.00 38.32 38.19 1ust h ASN 91 CO -0.09 0.67 0.17 0.78 -1.65 0.00 0.00 177.43 177.31 1ust h ASN 92 N 0.81 0.95 -0.56 5.81 2.35 -1.11 0.23 115.58 124.05 1ust h ASN 92 Ca 0.21 -0.18 -0.02 0.00 -0.55 0.00 0.00 56.30 55.76 1ust h ASN 92 Cb 0.10 -0.25 -0.03 0.00 0.05 0.00 0.00 38.32 38.20 1ust h ASN 92 CO -0.03 0.91 0.28 0.00 -1.65 0.00 0.00 177.43 176.94 1ust h ALA 93 N 1.22 0.72 0.31 -0.83 0.00 -0.40 0.19 119.26 120.46 1ust h ALA 93 Ca 0.21 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1ust h ALA 93 Cb 0.32 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.90 1ust h ALA 93 CO -0.00 0.27 -0.15 0.82 0.00 0.00 0.00 179.25 180.19 1ust h ILE 94 N 0.75 0.71 -0.33 0.00 1.08 -0.49 0.66 117.51 119.89 1ust h ILE 94 Ca 0.19 -0.11 0.06 0.00 -0.39 0.00 0.00 64.86 64.62 1ust h ILE 94 Cb 0.10 0.77 -0.06 0.00 -3.07 0.00 0.00 36.82 34.56 1ust h ILE 94 CO -0.03 0.02 -0.06 0.11 -0.69 0.00 0.00 178.15 177.51 1ust h LYS 95 N -0.47 0.03 -0.02 2.37 1.57 -0.27 0.30 116.57 120.06 1ust h LYS 95 Ca -0.04 -0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 58.60 1ust h LYS 95 Cb 0.36 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 32.65 1ust h LYS 95 CO 0.07 0.02 -0.61 -0.22 -0.57 0.00 0.00 179.45 178.13 1ust h LYS 96 N 0.03 0.08 -0.01 3.15 1.63 -0.58 -2.94 116.57 117.92 1ust h LYS 96 Ca 0.16 -0.05 -0.26 0.00 -0.85 0.00 0.00 60.65 59.65 1ust h LYS 96 Cb 0.24 0.01 0.02 0.00 -0.60 0.00 0.00 32.23 31.89 1ust h LYS 96 CO -0.32 0.67 -1.01 0.78 -3.45 0.00 0.00 179.45 176.12 1ust h GLY 97 N 1.73 0.75 1.33 5.01 0.00 -0.14 -2.77 103.07 108.98 1ust h GLY 97 Ca -0.01 -1.28 -0.14 0.00 0.00 0.00 0.00 47.33 45.91 1ust h GLY 97 CO 0.08 1.13 -0.34 -0.39 0.00 0.00 0.00 176.54 177.03 1ust h VAL 98 N 0.39 1.28 -0.53 4.60 -1.51 -0.43 -0.20 116.25 119.85 1ust h VAL 98 Ca -0.12 -1.50 -0.11 0.00 -1.23 0.00 0.00 66.70 63.75 1ust h VAL 98 Cb 1.65 1.39 -0.02 0.00 -2.13 0.00 0.00 31.29 32.19 1ust h VAL 98 CO 0.20 0.49 -0.10 1.05 -1.23 0.00 0.00 177.57 177.98 1ust h GLU 99 N 0.63 0.97 -0.02 5.19 4.11 -1.61 -2.72 114.58 121.14 1ust h GLU 99 Ca 0.06 -0.35 -0.07 0.00 0.07 0.00 0.00 59.36 59.08 1ust h GLU 99 Cb 0.88 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 30.05 1ust h GLU 99 CO 0.08 1.02 -0.32 0.00 0.07 0.00 0.00 179.01 179.86 1ust h ALA 100 N 1.01 1.44 -0.22 1.06 0.00 -1.28 -3.47 119.26 117.79 1ust h ALA 100 Ca 0.14 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.75 1ust h ALA 100 Cb 0.64 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.38 1ust h ALA 100 CO 0.04 0.42 0.00 0.41 0.00 0.00 0.00 179.25 180.12 1ust n GLY 101 N -0.58 1.15 0.01 0.00 0.00 -0.45 -4.98 105.19 100.34 1ust n GLY 101 Ca -0.02 -0.25 0.02 0.00 0.00 0.00 0.00 46.02 45.77 1ust n GLY 101 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1ust n ASP 102 N 0.56 3.17 -4.12 1.61 2.03 -0.21 -4.58 116.55 115.01 1ust n ASP 102 Ca 0.00 0.00 -0.13 0.00 0.52 0.00 0.00 54.79 55.18 1ust n ASP 102 Cb 0.17 1.15 -0.11 0.00 -0.72 0.00 0.00 41.12 41.61 1ust n ASP 102 CO 0.00 0.00 0.00 -0.36 -1.92 0.00 0.00 177.20 174.92 1ust s PHE 103 N -2.44 0.82 -0.06 -0.67 0.40 -1.03 -0.90 117.98 114.09 1ust s PHE 103 Ca -0.03 -0.65 -0.03 0.00 -0.60 0.00 0.00 56.93 55.63 1ust s PHE 103 Cb 0.04 -0.47 0.04 0.00 0.51 0.00 0.00 43.02 43.14 1ust s PHE 103 CO 0.32 -0.09 0.12 -1.21 0.70 0.00 0.00 175.22 175.07 1ust s GLU 104 N -2.44 0.01 -0.46 0.44 0.41 -0.23 -3.50 118.70 112.94 1ust s GLU 104 Ca -0.01 0.44 -0.18 0.00 -0.41 0.00 0.00 54.97 54.81 1ust s GLU 104 Cb -0.04 -0.31 0.04 0.00 -1.78 0.00 0.00 34.13 32.04 1ust s GLU 104 CO -0.01 -0.27 0.50 -0.65 -0.49 0.00 0.00 175.26 174.34 1ust s GLN 105 N 1.90 3.09 0.36 1.61 -0.21 -1.26 0.09 119.66 125.23 1ust s GLN 105 Ca -0.00 -0.88 0.05 0.00 0.02 0.00 0.00 55.36 54.55 1ust s GLN 105 Cb -0.12 -4.04 0.68 0.00 1.00 0.00 0.00 33.01 30.53 1ust s GLN 105 CO -0.05 -1.00 1.92 -1.00 -2.12 0.00 0.00 175.29 173.04 1ust h PRO 106 N 8.82 0.52 -1.22 2.91 0.13 -1.93 -2.79 132.00 138.44 1ust h PRO 106 Ca -0.27 -0.09 -0.19 0.00 -0.87 0.00 0.00 66.00 64.59 1ust h PRO 106 Cb 1.10 -0.09 -0.10 0.00 0.13 0.00 0.00 31.00 32.05 1ust h PRO 106 CO 0.87 0.50 0.24 1.63 -0.23 0.00 0.00 178.00 181.00 1ust n LYS 107 N -4.33 1.45 0.00 0.86 5.02 -1.24 -5.00 118.16 114.93 1ust n LYS 107 Ca 0.02 -1.01 0.00 0.00 -2.02 0.00 0.00 58.31 55.30 1ust n LYS 107 Cb 0.20 -1.40 0.00 0.00 -0.02 0.00 0.00 35.03 33.81 1ust n LYS 107 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1ust n GLY 108 N 0.21 0.34 0.09 0.72 0.00 -1.05 -3.86 105.19 101.63 1ust n GLY 108 Ca 0.20 -0.91 -0.06 0.00 0.00 0.00 0.00 46.02 45.25 1ust n GLY 108 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ust n PRO 109 N 11.72 0.63 -2.68 1.61 -0.04 -1.26 -4.55 135.00 140.44 1ust n PRO 109 Ca 0.00 0.25 -0.19 0.00 -0.04 0.00 0.00 63.50 63.52 1ust n PRO 109 Cb 0.00 -1.77 0.00 0.00 -0.04 0.00 0.00 33.50 31.69 1ust n PRO 109 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1ust n ALA 110 N -2.51 4.06 -3.00 0.55 0.00 -1.26 -5.03 120.51 113.31 1ust n ALA 110 Ca -0.16 -3.80 0.00 0.00 0.00 0.00 0.00 53.44 49.48 1ust n ALA 110 Cb 0.99 -0.76 0.00 0.00 0.00 0.00 0.00 19.45 19.68 1ust n ALA 110 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ust n GLY 111 N -0.21 5.66 3.77 0.00 0.00 -1.25 -5.00 105.19 108.16 1ust n GLY 111 Ca 0.25 -0.95 -0.38 0.00 0.00 0.00 0.00 46.02 44.94 1ust n GLY 111 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ust s ALA 112 N -2.00 3.26 0.03 4.61 0.00 -1.26 -3.07 121.76 123.32 1ust s ALA 112 Ca 0.00 0.55 0.09 0.00 0.00 0.00 0.00 51.96 52.60 1ust s ALA 112 Cb 0.00 -3.19 -0.03 0.00 0.00 0.00 0.00 23.12 19.91 1ust s ALA 112 CO 0.00 0.19 -0.26 0.54 0.00 0.00 0.00 175.76 176.23 1ust s VAL 113 N -1.46 2.07 0.03 0.00 0.11 0.35 -3.14 120.40 118.36 1ust s VAL 113 Ca 0.47 -1.29 0.09 0.00 -2.93 0.00 0.00 61.98 58.31 1ust s VAL 113 Cb -0.21 -1.76 -0.03 0.00 -1.53 0.00 0.00 36.38 32.85 1ust s VAL 113 CO 0.27 0.41 -0.25 -1.59 -3.33 0.00 0.00 175.10 170.61 1ust s LYS 114 N -1.05 1.92 0.18 1.54 0.00 0.11 -1.15 119.74 121.29 1ust s LYS 114 Ca 0.11 -1.04 -0.33 0.00 0.00 0.00 0.00 55.97 54.71 1ust s LYS 114 Cb -0.10 -2.03 -0.13 0.00 0.00 0.00 0.00 37.83 35.58 1ust s LYS 114 CO 0.01 0.53 1.68 1.28 0.00 0.00 0.00 175.35 178.85 1ust n LEU 115 N 1.93 3.66 -4.56 2.77 4.77 -1.26 -1.06 117.00 123.26 1ust n LEU 115 Ca -0.17 1.06 -0.37 0.00 -0.03 0.00 0.00 56.01 56.51 1ust n LEU 115 Cb 0.52 -1.52 -0.11 0.00 -2.33 0.00 0.00 43.42 39.98 1ust n LEU 115 CO 0.23 0.01 -0.21 0.00 -1.33 0.00 0.00 177.39 176.09 1ust s ALA 116 N 1.25 3.42 -0.19 -1.18 0.00 -0.08 -4.78 121.76 120.20 1ust s ALA 116 Ca 0.77 -1.04 0.22 0.00 0.00 0.00 0.00 51.96 51.91 1ust s ALA 116 Cb -0.57 -2.29 0.48 0.00 0.00 0.00 0.00 23.12 20.74 1ust s ALA 116 CO 0.35 -0.41 1.14 1.63 0.00 0.00 0.00 175.76 178.46 1ust n LYS 117 N 4.77 1.43 -3.50 0.00 5.02 -1.26 -4.27 118.16 120.35 1ust n LYS 117 Ca -0.15 -3.16 0.01 0.00 -2.02 0.00 0.00 58.31 52.99 1ust n LYS 117 Cb 0.52 -1.24 -0.03 0.00 -0.02 0.00 0.00 35.03 34.26 1ust n LYS 117 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 1ust s LYS 118 N -2.74 0.50 0.02 1.97 2.47 -1.26 -5.08 119.74 115.62 1ust s LYS 118 Ca 0.32 1.19 -0.26 0.00 -1.56 0.00 0.00 55.97 55.65 1ust s LYS 118 Cb 0.35 0.71 -0.17 0.00 -1.46 0.00 0.00 37.83 37.26 1ust s LYS 118 CO -0.07 -0.24 1.31 0.87 0.16 0.00 0.00 175.35 177.38 1ust h LYS 119 N 7.89 -0.53 -6.66 4.03 6.56 -1.94 -3.43 116.57 122.49 1ust h LYS 119 Ca -0.18 0.04 -0.52 0.00 -1.06 0.00 0.00 60.65 58.92 1ust h LYS 119 Cb 1.12 0.12 0.05 0.00 -0.57 0.00 0.00 32.23 32.95 1ust h LYS 119 CO 0.11 -0.23 0.87 -1.12 -2.06 0.00 0.00 179.45 177.02 1ust s SER 120 N -4.89 6.55 0.34 0.86 0.01 -1.26 -4.94 113.70 110.38 1ust s SER 120 Ca -0.15 2.69 -0.29 0.00 1.31 0.00 0.00 55.95 59.52 1ust s SER 120 Cb 0.02 -2.60 -0.11 0.00 0.21 0.00 0.00 66.02 63.54 1ust s SER 120 CO 0.55 -0.83 1.52 -2.84 0.41 0.00 0.00 173.24 172.05 1ust s PRO 121 N 0.66 4.12 -0.30 12.44 0.02 -1.26 -4.92 135.00 145.76 1ust s PRO 121 Ca 0.68 2.56 0.18 0.00 0.02 0.00 0.00 61.00 64.44 1ust s PRO 121 Cb -0.44 -2.99 0.47 0.00 0.02 0.00 0.00 34.50 31.55 1ust s PRO 121 CO 0.36 -0.56 1.26 -1.91 -0.33 0.00 0.00 177.00 175.82 1ust n GLU 122 N 1.10 1.53 -1.76 5.54 2.13 -1.26 -4.91 120.64 123.01 1ust n GLU 122 Ca 0.04 -2.61 -0.34 0.00 0.66 0.00 0.00 57.16 54.90 1ust n GLU 122 Cb 0.39 -0.80 -0.01 0.00 0.27 0.00 0.00 31.44 31.29 1ust n GLU 122 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 1ust n VAL 123 N -0.89 3.69 -0.01 6.31 0.31 -1.26 -4.09 118.33 122.39 1ust n VAL 123 Ca -0.02 -3.79 -0.01 0.00 -0.01 0.00 0.00 64.34 60.51 1ust n VAL 123 Cb 0.83 -1.46 -0.01 0.00 -0.91 0.00 0.00 33.84 32.28 1ust n VAL 123 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 1ust n LYS 124 N 0.25 2.12 -2.31 5.55 4.81 -1.26 -2.60 118.16 124.72 1ust n LYS 124 Ca 0.52 0.01 -0.40 0.00 -0.87 0.00 0.00 58.31 57.56 1ust n LYS 124 Cb 0.38 -1.05 -0.03 0.00 0.02 0.00 0.00 35.03 34.35 1ust n LYS 124 CO 0.00 0.00 0.00 0.21 1.17 0.00 0.00 177.40 178.78 1ust s LYS 125 N -2.05 4.43 -0.75 1.64 2.20 -1.26 -3.20 119.74 120.74 1ust s LYS 125 Ca -0.02 1.96 -0.01 0.00 -0.36 0.00 0.00 55.97 57.54 1ust s LYS 125 Cb 0.01 -3.05 -0.01 0.00 -1.51 0.00 0.00 37.83 33.27 1ust s LYS 125 CO 0.07 -0.03 0.63 0.39 -0.36 0.00 0.00 175.35 176.06 1ust n GLU 126 N 0.84 -3.77 -0.60 4.03 1.02 -1.26 -4.75 120.64 116.14 1ust n GLU 126 Ca 0.00 0.55 0.00 0.00 -0.02 0.00 0.00 57.16 57.69 1ust n GLU 126 Cb 0.44 -4.60 0.00 0.00 -0.02 0.00 0.00 31.44 27.26 1ust n GLU 126 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1ust n LYS 127 N -2.94 -1.70 -1.36 3.49 5.02 -1.21 -5.01 118.16 114.45 1ust n LYS 127 Ca -0.16 1.24 -0.29 0.00 -2.02 0.00 0.00 58.31 57.07 1ust n LYS 127 Cb 0.60 -1.37 0.14 0.00 -0.02 0.00 0.00 35.03 34.38 1ust n LYS 127 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 1ust s GLU 128 N -3.80 1.13 -0.18 1.97 2.02 -1.19 -4.41 118.70 114.23 1ust s GLU 128 Ca 0.00 0.54 -0.29 0.00 0.02 0.00 0.00 54.97 55.24 1ust s GLU 128 Cb 0.00 -1.82 -0.04 0.00 0.10 0.00 0.00 34.13 32.37 1ust s GLU 128 CO 0.00 -2.26 1.82 0.08 0.02 0.00 0.00 175.26 174.92 1ust s VAL 129 N -3.08 3.42 0.00 2.63 1.01 -1.07 -4.97 120.40 118.33 1ust s VAL 129 Ca 0.64 0.47 0.00 0.00 0.00 0.00 0.00 61.98 63.08 1ust s VAL 129 Cb -0.17 -3.43 0.00 0.00 0.00 0.00 0.00 36.38 32.78 1ust s VAL 129 CO 0.56 -0.19 0.00 -1.20 0.00 0.00 0.00 175.10 174.27