#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 3.44 -4.16 -1.58 1.02 -1.26 -4.78 120.64 113.32 1ust n GLU 40 Ca 0.00 -2.10 -0.16 0.00 -0.02 0.00 0.00 57.16 54.88 1ust n GLU 40 Cb 0.00 -2.76 -0.11 0.00 -0.02 0.00 0.00 31.44 28.54 1ust n GLU 40 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 1ust s GLU 41 N 2.39 0.81 0.24 3.49 -1.05 -1.26 -5.12 118.70 118.20 1ust s GLU 41 Ca 0.65 -1.05 -0.30 0.00 -0.15 0.00 0.00 54.97 54.12 1ust s GLU 41 Cb 0.17 -0.61 -0.10 0.00 -0.44 0.00 0.00 34.13 33.15 1ust s GLU 41 CO -0.06 0.11 1.49 0.00 0.95 0.00 0.00 175.26 177.75 1ust s ALA 42 N -1.94 3.67 -1.32 -0.84 0.00 -1.26 -3.11 121.76 116.95 1ust s ALA 42 Ca 0.01 1.37 -0.00 0.00 0.00 0.00 0.00 51.96 53.34 1ust s ALA 42 Cb -0.06 -3.58 -0.00 0.00 0.00 0.00 0.00 23.12 19.48 1ust s ALA 42 CO 0.01 -0.79 0.64 -1.13 0.00 0.00 0.00 175.76 174.49 1ust n SER 43 N 2.60 -1.06 -0.93 0.00 3.41 -1.26 -4.86 113.62 111.51 1ust n SER 43 Ca 0.08 -0.86 0.01 0.00 -0.26 0.00 0.00 58.87 57.84 1ust n SER 43 Cb 0.39 -3.84 0.11 0.00 -0.26 0.00 0.00 64.21 60.61 1ust n SER 43 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1ust n SER 44 N -3.04 2.42 -4.66 4.04 2.88 -1.18 -4.80 113.62 109.28 1ust n SER 44 Ca -0.30 -2.28 -0.42 0.00 -1.33 0.00 0.00 58.87 54.54 1ust n SER 44 Cb 0.68 -0.56 -0.04 0.00 -0.75 0.00 0.00 64.21 63.54 1ust n SER 44 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 1ust s LYS 45 N -1.46 4.26 -0.08 -1.46 -0.14 -1.26 -4.99 119.74 114.61 1ust s LYS 45 Ca 0.16 1.03 -0.30 0.00 -1.36 0.00 0.00 55.97 55.50 1ust s LYS 45 Cb 0.12 -3.60 -0.04 0.00 -1.68 0.00 0.00 37.83 32.63 1ust s LYS 45 CO 0.04 -0.40 1.49 -1.12 -0.76 0.00 0.00 175.35 174.60 1ust s SER 46 N 1.21 6.79 0.43 2.83 0.01 -1.26 -4.88 113.70 118.82 1ust s SER 46 Ca 0.38 2.05 0.10 0.00 1.31 0.00 0.00 55.95 59.79 1ust s SER 46 Cb -0.16 -2.54 0.95 0.00 0.21 0.00 0.00 66.02 64.48 1ust s SER 46 CO 0.11 -0.83 2.04 1.88 0.41 0.00 0.00 173.24 176.84 1ust h TYR 47 N 8.78 0.45 -1.00 2.43 -1.99 -1.95 -1.09 116.97 122.59 1ust h TYR 47 Ca -0.35 0.01 0.11 0.00 2.00 0.00 0.00 58.73 60.50 1ust h TYR 47 Cb 1.16 -0.15 -0.08 0.00 2.00 0.00 0.00 36.73 39.65 1ust h TYR 47 CO 0.83 0.26 0.63 -0.09 -0.00 0.00 0.00 178.16 179.79 1ust h ARG 48 N 0.47 0.99 0.12 4.88 2.43 -1.98 0.34 114.38 121.63 1ust h ARG 48 Ca 0.19 -0.06 -0.01 0.00 -0.81 0.00 0.00 59.98 59.29 1ust h ARG 48 Cb 0.16 -0.22 0.00 0.00 -0.42 0.00 0.00 29.97 29.49 1ust h ARG 48 CO -0.05 0.65 -0.06 0.93 -1.51 0.00 0.00 179.97 179.94 1ust h GLU 49 N 1.02 -0.16 -0.23 0.20 4.39 -1.60 -2.53 114.58 115.68 1ust h GLU 49 Ca 0.49 0.01 0.03 0.00 0.34 0.00 0.00 59.36 60.23 1ust h GLU 49 Cb 0.45 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 29.10 1ust h GLU 49 CO -0.25 0.28 0.03 -0.07 -1.16 0.00 0.00 179.01 177.83 1ust h LEU 50 N -0.66 -0.02 0.22 1.33 4.07 -0.98 0.70 115.31 119.98 1ust h LEU 50 Ca -0.02 0.04 -0.01 0.00 0.08 0.00 0.00 57.88 57.97 1ust h LEU 50 Cb 0.50 0.06 0.00 0.00 1.08 0.00 0.00 40.66 42.30 1ust h LEU 50 CO 0.03 0.02 -0.11 0.40 -1.08 0.00 0.00 178.44 177.70 1ust h ILE 51 N 0.11 0.83 -0.39 1.22 2.04 -0.44 -1.32 117.51 119.58 1ust h ILE 51 Ca 0.10 -0.34 -0.03 0.00 1.00 0.00 0.00 64.86 65.60 1ust h ILE 51 Cb 0.11 1.03 -0.02 0.00 -0.74 0.00 0.00 36.82 37.21 1ust h ILE 51 CO -0.15 0.08 0.13 0.40 0.00 0.00 0.00 178.15 178.61 1ust h ILE 52 N -0.47 1.21 -0.91 -0.67 2.04 -1.31 1.12 117.51 118.52 1ust h ILE 52 Ca -0.03 -0.67 0.04 0.00 1.00 0.00 0.00 64.86 65.20 1ust h ILE 52 Cb 0.36 0.92 -0.05 0.00 -0.74 0.00 0.00 36.82 37.30 1ust h ILE 52 CO 0.05 0.24 0.59 -0.08 0.00 0.00 0.00 178.15 178.94 1ust h GLU 53 N 0.48 1.10 0.15 2.37 4.57 -0.89 -0.04 114.58 122.32 1ust h GLU 53 Ca 0.13 -0.07 -0.01 0.00 -1.18 0.00 0.00 59.36 58.23 1ust h GLU 53 Cb 0.23 -0.25 0.00 0.00 -0.16 0.00 0.00 28.75 28.58 1ust h GLU 53 CO -0.01 0.73 -0.07 0.78 -1.18 0.00 0.00 179.01 179.26 1ust h GLY 54 N 1.14 -0.21 0.50 1.92 0.00 -0.83 -2.91 103.07 102.68 1ust h GLY 54 Ca 0.36 0.08 0.14 0.00 0.00 0.00 0.00 47.33 47.91 1ust h GLY 54 CO -0.12 -0.08 0.59 -2.00 0.00 0.00 0.00 176.54 174.93 1ust h LEU 55 N -0.76 0.71 -0.46 3.11 5.85 0.16 0.16 115.31 124.07 1ust h LEU 55 Ca -0.02 0.04 -0.17 0.00 0.84 0.00 0.00 57.88 58.58 1ust h LEU 55 Cb 0.53 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.44 1ust h LEU 55 CO 0.03 0.36 -0.77 0.00 -0.34 0.00 0.00 178.44 177.72 1ust h THR 56 N 0.75 1.51 0.12 1.05 1.03 -1.09 -2.67 112.91 113.61 1ust h THR 56 Ca 0.46 -2.51 -0.01 0.00 -0.01 0.00 0.00 66.41 64.35 1ust h THR 56 Cb 0.68 2.36 0.00 0.00 -1.07 0.00 0.00 68.15 70.12 1ust h THR 56 CO -0.22 0.72 -0.06 0.00 -0.01 0.00 0.00 175.52 175.95 1ust h ALA 57 N 1.17 -0.16 -0.46 0.00 0.00 -0.77 -3.26 119.26 115.78 1ust h ALA 57 Ca -0.02 -0.25 -0.25 0.00 0.00 0.00 0.00 54.91 54.39 1ust h ALA 57 Cb 1.35 0.06 -0.14 0.00 0.00 0.00 0.00 17.79 19.06 1ust h ALA 57 CO 0.11 -0.25 0.31 1.47 0.00 0.00 0.00 179.25 180.88 1ust n LEU 58 N -4.88 4.88 -0.13 0.00 -0.00 0.36 -4.48 117.00 112.76 1ust n LEU 58 Ca -0.08 -2.54 0.15 0.00 -0.00 0.00 0.00 56.01 53.54 1ust n LEU 58 Cb 0.28 -0.70 0.52 0.00 -0.00 0.00 0.00 43.42 43.53 1ust n LEU 58 CO 0.27 0.80 1.20 0.07 -0.00 0.00 0.00 177.39 179.73 1ust h LYS 59 N 0.56 0.36 0.00 1.47 2.10 -1.52 -3.34 116.57 116.20 1ust h LYS 59 Ca 0.29 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.92 1ust h LYS 59 Cb 1.77 -0.08 0.00 0.00 -0.90 0.00 0.00 32.23 33.02 1ust h LYS 59 CO 0.53 0.24 0.00 0.39 -2.00 0.00 0.00 179.45 178.61 1ust n GLU 60 N -4.46 0.00 0.00 0.07 1.02 -1.26 -0.77 120.64 115.23 1ust n GLU 60 Ca 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.27 1ust n GLU 60 Cb 0.51 -0.04 0.00 0.00 -0.02 0.00 0.00 31.44 31.89 1ust n GLU 60 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1ust n ARG 61 N 0.00 0.23 0.00 3.49 1.85 -1.26 -5.01 116.66 115.96 1ust n ARG 61 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.85 1ust n ARG 61 Cb 0.00 -0.11 0.00 0.00 -1.05 0.00 0.00 32.46 31.30 1ust n ARG 61 CO 0.00 0.00 0.00 0.36 -0.01 0.00 0.00 177.63 177.98 1ust n LYS 62 N -0.41 0.00 -3.43 2.89 2.85 -0.05 -5.16 118.16 114.85 1ust n LYS 62 Ca 0.00 0.00 -0.12 0.00 -1.05 0.00 0.00 58.31 57.14 1ust n LYS 62 Cb 0.00 0.00 -0.02 0.00 -0.65 0.00 0.00 35.03 34.36 1ust n LYS 62 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 1ust s GLY 63 N -1.21 -0.61 0.26 2.58 0.00 0.05 -4.21 107.32 104.18 1ust s GLY 63 Ca 0.00 0.53 0.08 0.00 0.00 0.00 0.00 44.72 45.33 1ust s GLY 63 CO 0.00 0.18 -0.11 -0.45 0.00 0.00 0.00 173.10 172.71 1ust s SER 64 N -2.72 2.92 0.84 1.64 0.15 -0.63 -4.70 113.70 111.20 1ust s SER 64 Ca 0.01 -1.11 -0.11 0.00 0.70 0.00 0.00 55.95 55.45 1ust s SER 64 Cb -0.01 -0.20 0.10 0.00 -1.71 0.00 0.00 66.02 64.21 1ust s SER 64 CO -0.13 -0.21 1.13 -0.44 1.20 0.00 0.00 173.24 174.79 1ust s SER 65 N -3.43 3.67 0.17 5.45 0.01 -1.26 0.08 113.70 118.38 1ust s SER 65 Ca 0.28 2.04 -0.15 0.00 1.31 0.00 0.00 55.95 59.42 1ust s SER 65 Cb 0.01 -2.55 0.12 0.00 0.21 0.00 0.00 66.02 63.81 1ust s SER 65 CO 0.11 -2.60 1.71 0.03 0.41 0.00 0.00 173.24 172.90 1ust h ARG 66 N -1.46 0.14 -0.94 12.44 3.08 -1.85 -2.61 114.38 123.18 1ust h ARG 66 Ca -0.43 -0.01 0.18 0.00 0.07 0.00 0.00 59.98 59.78 1ust h ARG 66 Cb 1.25 -0.03 -0.10 0.00 0.08 0.00 0.00 29.97 31.17 1ust h ARG 66 CO 0.46 0.09 0.53 -1.00 -1.07 0.00 0.00 179.97 178.98 1ust h PRO 67 N 0.14 0.66 -0.58 0.04 0.13 -1.92 0.98 132.00 131.45 1ust h PRO 67 Ca 0.20 -0.04 -0.02 0.00 -0.87 0.00 0.00 66.00 65.27 1ust h PRO 67 Cb 0.27 -0.15 -0.03 0.00 0.13 0.00 0.00 31.00 31.23 1ust h PRO 67 CO -0.31 0.44 0.28 0.00 -0.23 0.00 0.00 178.00 178.18 1ust h ALA 68 N 1.62 0.75 -0.22 -0.56 0.00 -1.84 -0.82 119.26 118.19 1ust h ALA 68 Ca 0.54 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.31 1ust h ALA 68 Cb 0.83 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.38 1ust h ALA 68 CO -0.39 0.31 0.09 -0.07 0.00 0.00 0.00 179.25 179.18 1ust h LEU 69 N 0.79 0.30 -1.25 0.00 3.38 -0.83 -0.64 115.31 117.06 1ust h LEU 69 Ca 0.20 -0.17 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 1ust h LEU 69 Cb 0.11 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 1ust h LEU 69 CO -0.03 0.39 0.31 0.11 0.09 0.00 0.00 178.44 179.31 1ust h LYS 70 N 0.20 0.83 0.03 1.13 1.57 -0.70 -1.52 116.57 118.11 1ust h LYS 70 Ca 0.07 -0.09 -0.00 0.00 -1.87 0.00 0.00 60.65 58.76 1ust h LYS 70 Cb 0.18 -0.17 0.00 0.00 0.08 0.00 0.00 32.23 32.32 1ust h LYS 70 CO -0.01 0.62 -0.01 -0.22 -0.57 0.00 0.00 179.45 179.26 1ust h LYS 71 N 0.83 -0.03 -0.71 3.15 3.64 -0.89 -1.85 116.57 120.71 1ust h LYS 71 Ca 0.21 0.00 0.11 0.00 -1.27 0.00 0.00 60.65 59.70 1ust h LYS 71 Cb 0.05 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 31.80 1ust h LYS 71 CO -0.03 0.23 0.32 0.35 -2.27 0.00 0.00 179.45 178.05 1ust h PHE 72 N -0.30 0.57 -0.55 1.91 3.57 -0.73 -0.35 116.94 121.06 1ust h PHE 72 Ca -0.00 0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.44 1ust h PHE 72 Cb 0.28 -0.15 -0.02 0.00 2.79 0.00 0.00 35.95 38.85 1ust h PHE 72 CO 0.01 0.17 0.01 0.82 -2.23 0.00 0.00 178.31 177.09 1ust h ILE 73 N 0.53 1.26 -0.09 1.41 2.04 -1.16 -2.04 117.51 119.47 1ust h ILE 73 Ca 0.36 -1.11 -0.09 0.00 1.00 0.00 0.00 64.86 65.02 1ust h ILE 73 Cb 0.44 0.88 -0.01 0.00 -0.74 0.00 0.00 36.82 37.39 1ust h ILE 73 CO -0.31 0.40 -0.38 0.11 0.00 0.00 0.00 178.15 177.97 1ust h LYS 74 N 0.85 0.18 -0.07 2.37 1.57 -0.44 0.58 116.57 121.60 1ust h LYS 74 Ca 0.16 -0.08 -0.04 0.00 -1.87 0.00 0.00 60.65 58.82 1ust h LYS 74 Cb 0.53 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.83 1ust h LYS 74 CO 0.03 0.54 -0.09 0.93 -0.57 0.00 0.00 179.45 180.28 1ust h GLU 75 N 0.16 0.19 0.04 3.15 5.08 -0.90 -3.32 114.58 118.97 1ust h GLU 75 Ca 0.02 -0.11 -0.35 0.00 -1.00 0.00 0.00 59.36 57.91 1ust h GLU 75 Cb 0.74 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.95 1ust h GLU 75 CO 0.06 0.65 -2.12 0.09 -1.00 0.00 0.00 179.01 176.68 1ust n ASN 76 N -4.68 1.31 -3.53 1.42 3.02 -0.78 -4.67 115.26 107.36 1ust n ASN 76 Ca -0.07 0.13 -0.27 0.00 -0.03 0.00 0.00 54.58 54.34 1ust n ASN 76 Cb 0.33 -0.15 -0.09 0.00 -0.61 0.00 0.00 39.78 39.26 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 -3.16 3.05 0.26 3.10 4.02 0.20 -4.92 117.16 119.72 1ust n TYR 77 Ca -0.32 -4.12 0.18 0.00 -0.01 0.00 0.00 57.90 53.63 1ust n TYR 77 Cb 1.06 -0.53 0.92 0.00 -0.02 0.00 0.00 39.34 40.77 1ust n TYR 77 CO 0.00 0.00 0.00 -1.35 -1.01 0.00 0.00 176.86 174.50 1ust h PRO 78 N 4.53 0.00 0.17 -0.72 0.11 -1.67 0.24 132.00 134.66 1ust h PRO 78 Ca 0.18 0.00 0.01 0.00 0.11 0.00 0.00 66.00 66.30 1ust h PRO 78 Cb 0.71 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 31.78 1ust h PRO 78 CO 0.76 0.00 -0.50 0.82 -0.21 0.00 0.00 178.00 178.87 1ust h ILE 79 N 0.00 0.05 0.07 4.15 5.03 -1.91 0.73 117.51 125.63 1ust h ILE 79 Ca 0.04 0.00 -0.31 0.00 -0.12 0.00 0.00 64.86 64.48 1ust h ILE 79 Cb 0.33 0.05 -0.02 0.00 -3.03 0.00 0.00 36.82 34.15 1ust h ILE 79 CO -0.00 0.00 -1.64 0.58 -0.68 0.00 0.00 178.15 176.41 1ust h VAL 80 N -0.76 0.99 -0.84 1.67 2.07 -1.84 -3.26 116.25 114.28 1ust h VAL 80 Ca -0.01 -2.72 0.12 0.00 0.82 0.00 0.00 66.70 64.91 1ust h VAL 80 Cb 0.76 2.61 -0.08 0.00 -1.52 0.00 0.00 31.29 33.06 1ust h VAL 80 CO -0.25 0.74 0.46 1.23 0.02 0.00 0.00 177.57 179.78 1ust h GLY 81 N 2.24 1.33 -3.74 2.17 0.00 -0.44 0.73 103.07 105.37 1ust h GLY 81 Ca -0.27 -0.29 -0.51 0.00 0.00 0.00 0.00 47.33 46.26 1ust h GLY 81 CO 0.12 0.06 0.57 1.44 0.00 0.00 0.00 176.54 178.73 1ust n SER 82 N -4.79 4.41 -4.83 0.19 7.64 0.24 -4.81 113.62 111.67 1ust n SER 82 Ca 0.15 -3.68 -0.33 0.00 1.01 0.00 0.00 58.87 56.03 1ust n SER 82 Cb 0.34 -0.83 -0.07 0.00 -1.01 0.00 0.00 64.21 62.65 1ust n SER 82 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ust s ALA 83 N -3.41 3.18 -0.00 -0.43 0.00 0.25 -4.98 121.76 116.37 1ust s ALA 83 Ca 0.57 0.24 -0.30 0.00 0.00 0.00 0.00 51.96 52.47 1ust s ALA 83 Cb 0.47 -2.97 -0.07 0.00 0.00 0.00 0.00 23.12 20.55 1ust s ALA 83 CO 0.07 0.23 1.76 -1.54 0.00 0.00 0.00 175.76 176.27 1ust s SER 84 N -2.18 6.58 -1.35 0.00 1.04 -1.26 -1.61 113.70 114.92 1ust s SER 84 Ca 0.58 2.43 -0.02 0.00 0.48 0.00 0.00 55.95 59.41 1ust s SER 84 Cb -0.10 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.48 1ust s SER 84 CO 0.16 -0.96 0.32 0.59 0.98 0.00 0.00 173.24 174.32 1ust n ASN 85 N 6.97 -5.23 -0.14 7.02 3.02 -1.26 -4.91 115.26 120.74 1ust n ASN 85 Ca 0.18 -0.16 -0.06 0.00 -0.03 0.00 0.00 54.58 54.51 1ust n ASN 85 Cb 0.42 -4.16 0.03 0.00 -0.61 0.00 0.00 39.78 35.45 1ust n ASN 85 CO 0.00 0.00 0.00 0.15 -2.62 0.00 0.00 177.26 174.79 1ust h PHE 86 N -0.73 0.43 -0.58 3.10 3.57 -1.59 0.12 116.94 121.25 1ust h PHE 86 Ca -0.43 0.02 0.07 0.00 3.53 0.00 0.00 57.97 61.16 1ust h PHE 86 Cb 1.30 -0.13 -0.06 0.00 2.79 0.00 0.00 35.95 39.85 1ust h PHE 86 CO 0.44 0.23 0.28 -0.44 -2.23 0.00 0.00 178.31 176.59 1ust h ASP 87 N 0.47 0.37 -0.26 0.41 5.19 -1.89 0.53 116.42 121.23 1ust h ASP 87 Ca 0.18 0.05 -0.04 0.00 -0.62 0.00 0.00 57.03 56.60 1ust h ASP 87 Cb 0.07 -0.02 -0.01 0.00 0.18 0.00 0.00 39.33 39.55 1ust h ASP 87 CO -0.11 0.24 0.01 0.25 -3.12 0.00 0.00 179.24 176.51 1ust h LEU 88 N 0.52 0.44 -0.78 1.55 7.12 -1.83 -2.28 115.31 120.04 1ust h LEU 88 Ca 0.27 -0.29 -0.01 0.00 0.13 0.00 0.00 57.88 57.98 1ust h LEU 88 Cb 0.23 -0.12 -0.04 0.00 -0.53 0.00 0.00 40.66 40.21 1ust h LEU 88 CO -0.21 0.62 0.44 1.88 -0.13 0.00 0.00 178.44 181.04 1ust h TYR 89 N 0.24 1.07 -0.28 1.25 -1.99 -0.09 -1.98 116.97 115.18 1ust h TYR 89 Ca 0.08 -0.02 0.01 0.00 2.00 0.00 0.00 58.73 60.79 1ust h TYR 89 Cb 0.39 -0.34 -0.02 0.00 2.00 0.00 0.00 36.73 38.76 1ust h TYR 89 CO 0.03 0.74 0.18 0.35 -0.00 0.00 0.00 178.16 179.46 1ust h PHE 90 N 1.08 0.33 -0.80 4.88 3.57 0.18 0.25 116.94 126.43 1ust h PHE 90 Ca 0.28 0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.81 1ust h PHE 90 Cb 0.02 -0.11 -0.04 0.00 2.79 0.00 0.00 35.95 38.60 1ust h PHE 90 CO 0.00 0.20 0.52 -0.91 -2.23 0.00 0.00 178.31 175.89 1ust h ASN 91 N 0.36 0.88 -0.66 0.41 2.35 -1.09 0.60 115.58 118.42 1ust h ASN 91 Ca 0.11 -0.01 -0.07 0.00 -0.55 0.00 0.00 56.30 55.78 1ust h ASN 91 Cb -0.02 -0.21 -0.03 0.00 0.05 0.00 0.00 38.32 38.11 1ust h ASN 91 CO -0.04 0.62 0.16 0.78 -1.65 0.00 0.00 177.43 177.30 1ust h ASN 92 N 1.04 1.02 -0.49 5.81 2.35 -0.95 -1.28 115.58 123.08 1ust h ASN 92 Ca 0.31 -0.22 -0.01 0.00 -0.55 0.00 0.00 56.30 55.83 1ust h ASN 92 Cb -0.05 -0.27 -0.02 0.00 0.05 0.00 0.00 38.32 38.02 1ust h ASN 92 CO -0.09 0.99 0.27 0.00 -1.65 0.00 0.00 177.43 176.94 1ust h ALA 93 N 1.14 0.63 -0.32 -0.83 0.00 0.62 0.11 119.26 120.60 1ust h ALA 93 Ca 0.21 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1ust h ALA 93 Cb 0.37 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.95 1ust h ALA 93 CO 0.00 0.15 0.19 0.82 0.00 0.00 0.00 179.25 180.41 1ust h ILE 94 N 0.65 1.11 -0.49 0.00 1.08 -0.69 0.17 117.51 119.34 1ust h ILE 94 Ca 0.17 -0.27 0.04 0.00 -0.39 0.00 0.00 64.86 64.41 1ust h ILE 94 Cb 0.05 0.72 -0.04 0.00 -3.07 0.00 0.00 36.82 34.48 1ust h ILE 94 CO -0.03 0.11 0.26 0.11 -0.69 0.00 0.00 178.15 177.92 1ust h LYS 95 N 0.41 0.50 -0.47 2.37 1.57 -0.83 -1.05 116.57 119.07 1ust h LYS 95 Ca 0.11 -0.03 -0.10 0.00 -1.87 0.00 0.00 60.65 58.76 1ust h LYS 95 Cb 0.02 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.20 1ust h LYS 95 CO -0.02 0.33 -0.09 -0.22 -0.57 0.00 0.00 179.45 178.88 1ust h LYS 96 N 0.52 0.90 -0.51 3.15 1.63 -0.48 -3.09 116.57 118.68 1ust h LYS 96 Ca 0.21 -0.33 -0.06 0.00 -0.85 0.00 0.00 60.65 59.62 1ust h LYS 96 Cb 0.09 -0.06 -0.02 0.00 -0.60 0.00 0.00 32.23 31.65 1ust h LYS 96 CO -0.13 0.98 0.09 0.78 -3.45 0.00 0.00 179.45 177.72 1ust h GLY 97 N 0.74 0.90 1.87 5.01 0.00 -0.22 0.61 103.07 111.98 1ust h GLY 97 Ca 0.12 -0.60 -0.08 0.00 0.00 0.00 0.00 47.33 46.78 1ust h GLY 97 CO 0.04 0.55 -0.31 -0.39 0.00 0.00 0.00 176.54 176.43 1ust h VAL 98 N 0.72 1.25 0.16 4.60 -1.51 -1.22 0.30 116.25 120.55 1ust h VAL 98 Ca 0.16 -1.20 -0.30 0.00 -1.23 0.00 0.00 66.70 64.12 1ust h VAL 98 Cb 0.39 1.54 0.01 0.00 -2.13 0.00 0.00 31.29 31.10 1ust h VAL 98 CO 0.01 0.36 -1.39 1.05 -1.23 0.00 0.00 177.57 176.37 1ust h GLU 99 N 0.13 0.34 -0.16 5.19 4.11 -1.45 -3.32 114.58 119.43 1ust h GLU 99 Ca 0.02 -0.58 -0.10 0.00 0.07 0.00 0.00 59.36 58.76 1ust h GLU 99 Cb 0.62 0.22 -0.01 0.00 0.50 0.00 0.00 28.75 30.08 1ust h GLU 99 CO 0.05 1.26 -0.35 0.00 0.07 0.00 0.00 179.01 180.03 1ust h ALA 100 N 0.44 1.11 0.00 1.06 0.00 -0.62 -3.32 119.26 117.93 1ust h ALA 100 Ca -0.20 -0.38 0.00 0.00 0.00 0.00 0.00 54.91 54.33 1ust h ALA 100 Cb 2.04 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 19.73 1ust h ALA 100 CO 0.21 0.57 0.00 0.41 0.00 0.00 0.00 179.25 180.44 1ust n GLY 101 N -0.26 0.80 0.00 0.00 0.00 -0.16 -4.08 105.19 101.48 1ust n GLY 101 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 0.00 3.73 -4.18 1.61 2.03 0.87 -3.79 116.55 116.82 1ust n ASP 102 Ca 0.00 0.00 -0.11 0.00 0.52 0.00 0.00 54.79 55.20 1ust n ASP 102 Cb 0.00 0.27 -0.10 0.00 -0.72 0.00 0.00 41.12 40.57 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 -1.80 0.95 0.02 -0.67 0.08 -1.09 -1.74 117.98 113.73 1ust s PHE 103 Ca 0.00 -0.93 0.06 0.00 0.12 0.00 0.00 56.93 56.18 1ust s PHE 103 Cb 0.00 -0.54 -0.02 0.00 -0.57 0.00 0.00 43.02 41.89 1ust s PHE 103 CO 0.00 -0.16 -0.18 -1.21 -0.10 0.00 0.00 175.22 173.58 1ust s GLU 104 N -3.85 1.26 -0.35 0.44 2.02 0.76 -3.79 118.70 115.20 1ust s GLU 104 Ca 0.14 -0.77 -0.07 0.00 0.02 0.00 0.00 54.97 54.28 1ust s GLU 104 Cb 0.05 -1.29 0.04 0.00 0.10 0.00 0.00 34.13 33.03 1ust s GLU 104 CO -0.03 0.34 0.13 -0.65 0.02 0.00 0.00 175.26 175.06 1ust s GLN 105 N -0.89 2.68 0.15 1.61 -0.21 -1.26 0.86 119.66 122.60 1ust s GLN 105 Ca 0.06 -1.15 -0.10 0.00 0.02 0.00 0.00 55.36 54.19 1ust s GLN 105 Cb -0.08 -3.52 -0.01 0.00 1.00 0.00 0.00 33.01 30.41 1ust s GLN 105 CO 0.01 -0.67 1.51 -1.35 -2.12 0.00 0.00 175.29 172.67 1ust h PRO 106 N 8.27 0.96 0.06 2.91 0.11 -1.83 -3.33 132.00 139.14 1ust h PRO 106 Ca -0.24 -0.46 -0.17 0.00 0.11 0.00 0.00 66.00 65.24 1ust h PRO 106 Cb 1.09 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 32.19 1ust h PRO 106 CO 0.62 1.12 -0.86 0.87 -0.21 0.00 0.00 178.00 179.54 1ust h LYS 107 N 0.80 0.13 0.00 1.05 1.57 -1.75 -3.42 116.57 114.95 1ust h LYS 107 Ca 0.08 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 58.64 1ust h LYS 107 Cb 0.90 0.08 0.00 0.00 0.08 0.00 0.00 32.23 33.29 1ust h LYS 107 CO 0.08 1.10 0.00 0.41 -0.57 0.00 0.00 179.45 180.48 1ust n GLY 108 N 1.62 0.10 3.68 3.86 0.00 -1.24 -4.06 105.19 109.15 1ust n GLY 108 Ca -0.20 -1.58 -0.45 0.00 0.00 0.00 0.00 46.02 43.78 1ust n GLY 108 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1ust n PRO 109 N 0.00 2.24 -2.03 1.61 -0.02 -1.26 -1.15 135.00 134.39 1ust n PRO 109 Ca 0.00 0.81 -0.21 0.00 -2.02 0.00 0.00 63.50 62.08 1ust n PRO 109 Cb 0.00 -2.56 -0.05 0.00 -0.02 0.00 0.00 33.50 30.87 1ust n PRO 109 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1ust n ALA 110 N 3.12 -0.48 -2.57 3.55 0.00 -1.26 -4.96 120.51 117.92 1ust n ALA 110 Ca 0.15 0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.84 1ust n ALA 110 Cb 0.30 -2.14 0.00 0.00 0.00 0.00 0.00 19.45 17.61 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 -0.73 3.69 3.75 0.00 0.00 -0.30 -4.78 105.19 106.81 1ust n GLY 111 Ca -0.23 -1.85 -0.36 0.00 0.00 0.00 0.00 46.02 43.58 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 -2.43 2.48 0.14 4.61 0.00 -1.26 -3.13 121.76 122.18 1ust s ALA 112 Ca 0.00 1.02 0.10 0.00 0.00 0.00 0.00 51.96 53.08 1ust s ALA 112 Cb 0.00 -3.47 -0.04 0.00 0.00 0.00 0.00 23.12 19.61 1ust s ALA 112 CO 0.00 -1.29 -0.20 0.08 0.00 0.00 0.00 175.76 174.35 1ust s VAL 113 N -1.61 2.65 -0.01 0.00 1.01 0.11 -3.42 120.40 119.13 1ust s VAL 113 Ca 0.78 -1.69 -0.00 0.00 0.00 0.00 0.00 61.98 61.06 1ust s VAL 113 Cb -0.31 -2.23 0.01 0.00 0.00 0.00 0.00 36.38 33.85 1ust s VAL 113 CO 0.35 0.03 0.01 -0.75 0.00 0.00 0.00 175.10 174.74 1ust s LYS 114 N -2.32 -0.01 -0.01 2.72 2.36 0.25 -1.60 119.74 121.13 1ust s LYS 114 Ca 0.18 0.05 -0.33 0.00 -2.55 0.00 0.00 55.97 53.33 1ust s LYS 114 Cb -0.10 -0.06 -0.11 0.00 -1.05 0.00 0.00 37.83 36.51 1ust s LYS 114 CO 0.10 -0.04 1.87 1.28 1.55 0.00 0.00 175.35 180.11 1ust n LEU 115 N 3.36 3.66 -4.64 5.43 7.99 -1.26 -0.17 117.00 131.37 1ust n LEU 115 Ca -0.16 0.97 -0.40 0.00 -0.01 0.00 0.00 56.01 56.40 1ust n LEU 115 Cb 0.57 -1.43 -0.06 0.00 -0.11 0.00 0.00 43.42 42.39 1ust n LEU 115 CO 0.25 0.01 0.35 0.00 -1.51 0.00 0.00 177.39 176.49 1ust s ALA 116 N 3.74 3.57 0.02 -1.18 0.00 -0.71 -4.75 121.76 122.44 1ust s ALA 116 Ca 0.89 -0.38 0.10 0.00 0.00 0.00 0.00 51.96 52.58 1ust s ALA 116 Cb -0.61 -2.96 -0.17 0.00 0.00 0.00 0.00 23.12 19.39 1ust s ALA 116 CO 0.47 -0.65 1.12 0.87 0.00 0.00 0.00 175.76 177.56 1ust h LYS 117 N 7.68 0.00 -6.67 0.00 1.57 -1.91 -3.42 116.57 113.82 1ust h LYS 117 Ca -0.30 0.00 -0.52 0.00 -1.87 0.00 0.00 60.65 57.96 1ust h LYS 117 Cb 1.14 0.00 0.02 0.00 0.08 0.00 0.00 32.23 33.47 1ust h LYS 117 CO 0.76 0.73 0.59 -1.59 -0.57 0.00 0.00 179.45 179.37 1ust s LYS 118 N -2.74 4.46 -0.42 3.15 -2.85 -1.26 -4.93 119.74 115.14 1ust s LYS 118 Ca -0.00 1.93 -0.02 0.00 -1.00 0.00 0.00 55.97 56.88 1ust s LYS 118 Cb 0.09 -3.23 0.24 0.00 -2.06 0.00 0.00 37.83 32.88 1ust s LYS 118 CO 0.81 -0.14 2.13 1.63 0.10 0.00 0.00 175.35 179.88 1ust n LYS 119 N 2.54 2.09 -3.54 1.78 4.01 -1.25 -4.27 118.16 119.52 1ust n LYS 119 Ca 0.05 -2.07 -0.16 0.00 -0.51 0.00 0.00 58.31 55.62 1ust n LYS 119 Cb 0.44 -1.84 -0.06 0.00 -0.51 0.00 0.00 35.03 33.06 1ust n LYS 119 CO 0.00 0.00 0.00 -1.12 -1.11 0.00 0.00 177.40 175.17 1ust s SER 120 N -0.23 -0.61 0.13 4.39 0.01 -1.25 -4.76 113.70 111.39 1ust s SER 120 Ca 0.42 0.70 -0.31 0.00 1.31 0.00 0.00 55.95 58.07 1ust s SER 120 Cb 0.32 0.55 -0.10 0.00 0.21 0.00 0.00 66.02 67.00 1ust s SER 120 CO -0.05 -0.53 1.76 -2.16 0.41 0.00 0.00 173.24 172.68 1ust s PRO 121 N -1.06 4.15 -0.34 12.44 0.04 -1.25 -4.51 135.00 144.47 1ust s PRO 121 Ca -0.08 2.53 0.04 0.00 0.04 0.00 0.00 61.00 63.53 1ust s PRO 121 Cb -0.00 -3.48 0.28 0.00 0.04 0.00 0.00 34.50 31.33 1ust s PRO 121 CO 0.08 -0.79 1.31 -1.91 0.04 0.00 0.00 177.00 175.72 1ust n GLU 122 N 5.28 0.28 -3.36 4.56 2.13 -1.26 -5.04 120.64 123.23 1ust n GLU 122 Ca 0.17 -0.87 -0.38 0.00 0.66 0.00 0.00 57.16 56.74 1ust n GLU 122 Cb 0.38 -0.22 -0.06 0.00 0.27 0.00 0.00 31.44 31.81 1ust n GLU 122 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 1ust s VAL 123 N 0.07 5.21 -0.37 6.31 1.01 -1.26 -4.95 120.40 126.42 1ust s VAL 123 Ca 0.17 0.86 0.11 0.00 0.00 0.00 0.00 61.98 63.12 1ust s VAL 123 Cb 0.26 -3.78 0.40 0.00 0.00 0.00 0.00 36.38 33.26 1ust s VAL 123 CO -0.15 0.33 1.41 2.29 0.00 0.00 0.00 175.10 178.98 1ust n LYS 124 N 3.76 1.28 -3.03 2.72 2.85 -1.18 -4.75 118.16 119.80 1ust n LYS 124 Ca -0.08 -1.68 -0.37 0.00 -1.05 0.00 0.00 58.31 55.14 1ust n LYS 124 Cb 0.52 0.06 -0.06 0.00 -0.65 0.00 0.00 35.03 34.90 1ust n LYS 124 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 177.40 177.50 1ust s LYS 125 N -0.04 4.37 7.75 -1.58 1.02 -1.23 -4.55 119.74 125.48 1ust s LYS 125 Ca 0.17 1.00 0.00 0.00 0.02 0.00 0.00 55.97 57.16 1ust s LYS 125 Cb 0.42 -2.96 0.00 0.00 -0.52 0.00 0.00 37.83 34.77 1ust s LYS 125 CO -0.10 0.42 0.00 0.39 -0.92 0.00 0.00 175.35 175.14 1ust n GLU 126 N 0.91 0.00 -0.05 1.68 -0.58 -1.26 -1.66 120.64 119.67 1ust n GLU 126 Ca -0.03 0.00 -0.16 0.00 -0.42 0.00 0.00 57.16 56.55 1ust n GLU 126 Cb 0.50 0.00 -0.06 0.00 -0.57 0.00 0.00 31.44 31.31 1ust n GLU 126 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1ust h LYS 127 N 0.00 0.83 0.00 3.49 6.56 -1.83 -3.45 116.57 122.17 1ust h LYS 127 Ca 0.00 -0.61 0.00 0.00 -1.06 0.00 0.00 60.65 58.98 1ust h LYS 127 Cb 0.00 0.11 0.00 0.00 -0.57 0.00 0.00 32.23 31.77 1ust h LYS 127 CO 0.00 1.23 0.00 -0.85 -2.06 0.00 0.00 179.45 177.77 1ust n GLU 128 N -3.97 0.00 0.00 3.15 0.28 -0.90 -4.99 120.64 114.21 1ust n GLU 128 Ca -0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.94 1ust n GLU 128 Cb 0.70 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.57 1ust n GLU 128 CO 0.00 0.00 0.00 1.55 -0.16 0.00 0.00 177.13 178.52 1ust n VAL 129 N -0.18 0.00 -0.62 3.84 3.14 -0.67 -3.10 118.33 120.75 1ust n VAL 129 Ca 0.00 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.38 1ust n VAL 129 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 32.78 1ust n VAL 129 CO 0.00 0.00 0.00 -1.20 -6.46 0.00 0.00 176.83 169.17