#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1p3i h ASN 25 N 0.00 0.54 -0.06 1.67 2.35 -2.04 -1.44 115.58 116.59 1p3i h ASN 25 Ca 0.00 -0.00 0.02 0.00 -0.55 0.00 0.00 56.30 55.76 1p3i h ASN 25 Cb 0.00 -0.12 -0.00 0.00 0.05 0.00 0.00 38.32 38.25 1p3i h ASN 25 CO 0.00 0.37 0.06 -0.29 -1.65 0.00 0.00 177.43 175.91 1p3i h ILE 26 N 0.62 0.72 0.00 2.81 6.09 -2.00 0.61 117.51 126.36 1p3i h ILE 26 Ca 0.24 0.00 0.00 0.00 -1.37 0.00 0.00 64.86 63.73 1p3i h ILE 26 Cb 0.16 0.96 0.00 0.00 0.47 0.00 0.00 36.82 38.40 1p3i h ILE 26 CO -0.07 0.00 0.00 0.00 -3.07 0.00 0.00 178.15 175.01 1p3i n GLN 27 N -4.15 0.02 0.27 2.19 1.13 -0.54 -1.83 117.38 114.46 1p3i n GLN 27 Ca -0.01 0.12 0.16 0.00 -1.94 0.00 0.00 57.00 55.32 1p3i n GLN 27 Cb 0.16 -1.52 0.71 0.00 0.11 0.00 0.00 30.24 29.70 1p3i n GLN 27 CO 0.00 0.00 0.00 0.78 -1.44 0.00 0.00 177.06 176.40 1p3i h GLY 28 N 3.90 0.00 -7.26 1.08 0.00 0.18 -3.32 103.07 97.65 1p3i h GLY 28 Ca 0.00 0.00 -0.60 0.00 0.00 0.00 0.00 47.33 46.73 1p3i h GLY 28 CO 0.00 0.00 1.11 -0.42 0.00 0.00 0.00 176.54 177.23 1p3i s ILE 29 N -3.82 4.04 0.76 2.60 -1.09 -0.76 -4.96 121.20 117.96 1p3i s ILE 29 Ca -0.01 -0.44 -0.11 0.00 -2.23 0.00 0.00 60.65 57.86 1p3i s ILE 29 Cb 0.10 -4.92 0.05 0.00 -1.58 0.00 0.00 42.46 36.12 1p3i s ILE 29 CO 0.55 -1.78 1.09 0.42 -1.23 0.00 0.00 174.94 173.99 1p3i s THR 30 N 4.75 3.37 0.16 2.92 -4.23 -1.25 -4.87 115.64 116.49 1p3i s THR 30 Ca 0.37 0.44 -0.15 0.00 -1.18 0.00 0.00 61.69 61.17 1p3i s THR 30 Cb -0.06 -3.21 0.05 0.00 1.34 0.00 0.00 72.50 70.62 1p3i s THR 30 CO 0.01 -0.58 1.75 0.50 -0.54 0.00 0.00 174.62 175.76 1p3i h LYS 31 N -0.96 0.28 -0.71 3.99 3.64 -1.93 -0.44 116.57 120.44 1p3i h LYS 31 Ca -0.46 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 58.90 1p3i h LYS 31 Cb 1.25 -0.06 -0.03 0.00 -0.41 0.00 0.00 32.23 32.97 1p3i h LYS 31 CO 0.59 0.18 0.43 -1.35 -2.27 0.00 0.00 179.45 177.03 1p3i h PRO 32 N 0.28 0.96 -0.25 1.90 0.11 -1.99 0.13 132.00 133.15 1p3i h PRO 32 Ca 0.19 -0.08 -0.16 0.00 0.11 0.00 0.00 66.00 66.05 1p3i h PRO 32 Cb 0.18 -0.20 -0.01 0.00 0.11 0.00 0.00 31.00 31.08 1p3i h PRO 32 CO -0.20 0.68 -0.51 0.00 -0.21 0.00 0.00 178.00 177.76 1p3i h ALA 33 N 1.49 0.65 -0.42 -0.75 0.00 -1.80 -1.07 119.26 117.36 1p3i h ALA 33 Ca 0.26 -0.49 -0.13 0.00 0.00 0.00 0.00 54.91 54.54 1p3i h ALA 33 Cb -0.04 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 1p3i h ALA 33 CO -0.05 0.68 -0.26 0.82 0.00 0.00 0.00 179.25 180.44 1p3i h ILE 34 N 0.54 1.28 -0.34 0.00 2.04 -0.74 -2.40 117.51 117.89 1p3i h ILE 34 Ca 0.02 -1.42 0.03 0.00 1.00 0.00 0.00 64.86 64.49 1p3i h ILE 34 Cb 1.07 1.28 -0.03 0.00 -0.74 0.00 0.00 36.82 38.39 1p3i h ILE 34 CO 0.10 0.48 0.14 -0.09 0.00 0.00 0.00 178.15 178.78 1p3i h ARG 35 N 0.74 0.29 -0.67 2.37 2.43 -0.61 -1.41 114.38 117.52 1p3i h ARG 35 Ca 0.08 -0.02 0.06 0.00 -0.81 0.00 0.00 59.98 59.30 1p3i h ARG 35 Cb 0.84 -0.06 -0.06 0.00 -0.42 0.00 0.00 29.97 30.27 1p3i h ARG 35 CO 0.07 0.19 0.37 0.00 -1.51 0.00 0.00 179.97 179.09 1p3i h ARG 36 N 0.30 0.65 -0.46 0.20 3.08 -0.97 -0.11 114.38 117.07 1p3i h ARG 36 Ca 0.15 -0.04 0.04 0.00 0.07 0.00 0.00 59.98 60.20 1p3i h ARG 36 Cb 0.10 -0.15 -0.04 0.00 0.08 0.00 0.00 29.97 29.96 1p3i h ARG 36 CO -0.13 0.43 0.22 -0.07 -1.07 0.00 0.00 179.97 179.35 1p3i h LEU 37 N 0.67 0.30 -0.92 3.04 3.38 -0.93 -1.27 115.31 119.59 1p3i h LEU 37 Ca 0.31 0.03 0.02 0.00 0.09 0.00 0.00 57.88 58.32 1p3i h LEU 37 Cb 0.21 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 40.89 1p3i h LEU 37 CO -0.19 0.21 0.61 0.00 0.09 0.00 0.00 178.44 179.16 1p3i h ALA 38 N 1.26 1.17 -0.60 1.53 0.00 -0.15 -0.29 119.26 122.18 1p3i h ALA 38 Ca 0.20 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.03 1p3i h ALA 38 Cb 0.13 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 1p3i h ALA 38 CO -0.16 0.54 0.26 0.00 0.00 0.00 0.00 179.25 179.89 1p3i h ARG 39 N 1.22 0.88 -0.14 0.00 2.47 -0.33 0.13 114.38 118.61 1p3i h ARG 39 Ca 0.34 -0.15 -0.05 0.00 -1.26 0.00 0.00 59.98 58.87 1p3i h ARG 39 Cb -0.11 -0.15 -0.01 0.00 -1.65 0.00 0.00 29.97 28.05 1p3i h ARG 39 CO -0.08 0.73 -0.15 -0.09 0.56 0.00 0.00 179.97 180.94 1p3i h ARG 40 N 0.82 0.23 0.00 0.04 2.43 -0.76 0.24 114.38 117.38 1p3i h ARG 40 Ca 0.20 -0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.32 1p3i h ARG 40 Cb 0.16 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.68 1p3i h ARG 40 CO -0.02 0.39 0.00 0.41 -1.51 0.00 0.00 179.97 179.24 1p3i n GLY 41 N -0.83 -0.94 2.07 2.80 0.00 -0.02 -4.87 105.19 103.39 1p3i n GLY 41 Ca -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 46.02 45.95 1p3i n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1p3i n GLY 42 N 0.52 0.53 3.66 -0.02 0.00 0.84 -5.03 105.19 105.69 1p3i n GLY 42 Ca 0.04 -0.95 -0.39 0.00 0.00 0.00 0.00 46.02 44.72 1p3i n GLY 42 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1p3i s VAL 43 N -2.09 5.10 -0.08 1.61 1.01 0.24 -4.98 120.40 121.20 1p3i s VAL 43 Ca 0.00 0.99 -0.02 0.00 0.00 0.00 0.00 61.98 62.95 1p3i s VAL 43 Cb 0.00 -3.86 -0.26 0.00 0.00 0.00 0.00 36.38 32.27 1p3i s VAL 43 CO 0.00 0.17 0.51 0.50 0.00 0.00 0.00 175.10 176.28 1p3i h LYS 44 N 7.45 0.21 -4.95 2.72 3.64 -1.94 -3.38 116.57 120.31 1p3i h LYS 44 Ca -0.33 -0.35 -0.53 0.00 -1.27 0.00 0.00 60.65 58.16 1p3i h LYS 44 Cb 1.15 0.13 -0.32 0.00 -0.41 0.00 0.00 32.23 32.79 1p3i h LYS 44 CO 0.74 1.03 -0.82 -1.01 -2.27 0.00 0.00 179.45 177.12 1p3i s HIS 45 N -2.58 1.55 -0.11 1.91 3.76 -1.26 -5.13 115.29 113.43 1p3i s HIS 45 Ca -0.16 -0.49 0.01 0.00 -0.15 0.00 0.00 55.06 54.27 1p3i s HIS 45 Cb 0.07 -1.08 0.02 0.00 1.11 0.00 0.00 32.58 32.70 1p3i s HIS 45 CO 0.80 -0.20 -0.12 0.42 -0.85 0.00 0.00 174.74 174.79 1p3i s ILE 46 N 0.27 1.27 0.36 0.60 1.01 -1.26 -5.13 121.20 118.33 1p3i s ILE 46 Ca -0.08 -0.48 -0.27 0.00 0.00 0.00 0.00 60.65 59.83 1p3i s ILE 46 Cb -0.13 -1.21 -0.09 0.00 0.01 0.00 0.00 42.46 41.04 1p3i s ILE 46 CO 0.03 0.40 1.16 -0.55 0.00 0.00 0.00 174.94 175.98 1p3i s SER 47 N 1.29 6.75 0.55 3.58 0.15 -1.26 -4.94 113.70 119.82 1p3i s SER 47 Ca -0.02 2.34 0.24 0.00 0.70 0.00 0.00 55.95 59.22 1p3i s SER 47 Cb -0.14 -2.62 1.46 0.00 -1.71 0.00 0.00 66.02 63.02 1p3i s SER 47 CO -0.05 -0.51 2.07 1.23 1.20 0.00 0.00 173.24 177.18 1p3i h GLY 48 N 2.99 0.00 2.00 9.45 0.00 -2.05 -1.09 103.07 114.37 1p3i h GLY 48 Ca -0.48 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.85 1p3i h GLY 48 CO 0.64 0.00 0.00 1.04 0.00 0.00 0.00 176.54 178.22 1p3i n LEU 49 N -4.20 0.19 0.08 3.11 4.77 -1.26 -3.45 117.00 116.24 1p3i n LEU 49 Ca 0.04 0.53 0.03 0.00 -0.03 0.00 0.00 56.01 56.57 1p3i n LEU 49 Cb 0.39 -0.48 0.40 0.00 -2.33 0.00 0.00 43.42 41.40 1p3i n LEU 49 CO 0.33 -0.15 0.97 0.40 -1.33 0.00 0.00 177.39 177.61 1p3i h ILE 50 N 0.00 1.15 -0.14 -0.08 1.08 -1.57 -2.89 117.51 115.06 1p3i h ILE 50 Ca 0.00 -0.60 -0.01 0.00 -0.39 0.00 0.00 64.86 63.86 1p3i h ILE 50 Cb 0.46 0.99 -0.01 0.00 -3.07 0.00 0.00 36.82 35.19 1p3i h ILE 50 CO 0.00 0.20 0.05 1.88 -0.69 0.00 0.00 178.15 179.59 1p3i h TYR 51 N 0.33 0.23 -0.13 1.37 0.05 -1.75 -0.19 116.97 116.89 1p3i h TYR 51 Ca 0.08 -0.02 -0.13 0.00 0.05 0.00 0.00 58.73 58.71 1p3i h TYR 51 Cb 0.24 -0.07 -0.01 0.00 1.01 0.00 0.00 36.73 37.91 1p3i h TYR 51 CO 0.01 0.33 -0.47 0.93 -1.05 0.00 0.00 178.16 177.90 1p3i h GLU 52 N 0.06 0.33 -0.66 4.88 4.39 -1.80 -2.20 114.58 119.57 1p3i h GLU 52 Ca 0.05 -0.18 -0.06 0.00 0.34 0.00 0.00 59.36 59.51 1p3i h GLU 52 Cb 0.21 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.84 1p3i h GLU 52 CO -0.00 0.74 0.20 1.49 -1.16 0.00 0.00 179.01 180.27 1p3i h GLU 53 N 0.26 1.03 -0.58 2.33 4.57 -1.26 -2.25 114.58 118.69 1p3i h GLU 53 Ca 0.02 -0.23 -0.07 0.00 -1.18 0.00 0.00 59.36 57.89 1p3i h GLU 53 Cb 0.94 -0.15 -0.02 0.00 -0.16 0.00 0.00 28.75 29.36 1p3i h GLU 53 CO 0.08 0.91 0.07 1.15 -1.18 0.00 0.00 179.01 180.04 1p3i h THR 54 N 0.97 1.26 -0.74 0.32 2.02 -0.86 -2.50 112.91 113.38 1p3i h THR 54 Ca 0.21 -1.02 -0.01 0.00 0.77 0.00 0.00 66.41 66.36 1p3i h THR 54 Cb 0.31 0.79 -0.03 0.00 -1.74 0.00 0.00 68.15 67.47 1p3i h THR 54 CO -0.00 0.37 0.41 0.03 0.37 0.00 0.00 175.52 176.69 1p3i h ARG 55 N 0.87 1.03 -0.76 6.66 3.08 -1.13 0.18 114.38 124.31 1p3i h ARG 55 Ca 0.17 -0.12 -0.01 0.00 0.07 0.00 0.00 59.98 60.09 1p3i h ARG 55 Cb 0.45 -0.20 -0.04 0.00 0.08 0.00 0.00 29.97 30.26 1p3i h ARG 55 CO 0.02 0.76 0.42 0.78 -1.07 0.00 0.00 179.97 180.88 1p3i h GLY 56 N 1.02 1.13 1.02 0.04 0.00 -1.18 -0.01 103.07 105.09 1p3i h GLY 56 Ca 0.26 -0.50 -0.15 0.00 0.00 0.00 0.00 47.33 46.95 1p3i h GLY 56 CO -0.04 0.48 -0.40 -2.08 0.00 0.00 0.00 176.54 174.50 1p3i h VAL 57 N 1.06 1.30 -0.44 4.60 2.07 -0.97 -1.97 116.25 121.90 1p3i h VAL 57 Ca 0.27 -1.59 -0.05 0.00 0.82 0.00 0.00 66.70 66.16 1p3i h VAL 57 Cb 0.02 1.65 -0.02 0.00 -1.52 0.00 0.00 31.29 31.43 1p3i h VAL 57 CO -0.04 0.51 0.08 0.25 0.02 0.00 0.00 177.57 178.39 1p3i h LEU 58 N 0.50 0.62 -0.12 2.57 5.85 -0.58 -1.11 115.31 123.04 1p3i h LEU 58 Ca 0.03 -0.11 -0.02 0.00 0.84 0.00 0.00 57.88 58.62 1p3i h LEU 58 Cb 0.99 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.85 1p3i h LEU 58 CO 0.09 0.64 0.00 0.50 -0.34 0.00 0.00 178.44 179.33 1p3i h LYS 59 N 0.65 0.21 -0.39 1.25 3.64 -0.85 -0.94 116.57 120.14 1p3i h LYS 59 Ca 0.14 -0.07 0.03 0.00 -1.27 0.00 0.00 60.65 59.48 1p3i h LYS 59 Cb 0.28 -0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.05 1p3i h LYS 59 CO 0.00 0.45 0.20 0.28 -2.27 0.00 0.00 179.45 178.12 1p3i h VAL 60 N -0.05 1.00 -0.26 2.00 2.07 -1.16 0.42 116.25 120.27 1p3i h VAL 60 Ca 0.03 -0.14 0.04 0.00 0.82 0.00 0.00 66.70 67.45 1p3i h VAL 60 Cb 0.35 0.54 -0.04 0.00 -1.52 0.00 0.00 31.29 30.62 1p3i h VAL 60 CO 0.01 0.08 0.01 0.15 0.02 0.00 0.00 177.57 177.83 1p3i h PHE 61 N 0.42 0.01 -0.52 1.57 3.57 -1.05 -1.46 116.94 119.49 1p3i h PHE 61 Ca 0.16 0.02 -0.13 0.00 3.53 0.00 0.00 57.97 61.56 1p3i h PHE 61 Cb 0.06 0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.81 1p3i h PHE 61 CO -0.09 -0.03 -0.17 -0.07 -2.23 0.00 0.00 178.31 175.72 1p3i h LEU 62 N 0.10 1.04 -0.70 0.59 3.38 -0.92 -2.30 115.31 116.49 1p3i h LEU 62 Ca 0.12 -0.37 0.04 0.00 0.09 0.00 0.00 57.88 57.76 1p3i h LEU 62 Cb 0.15 -0.28 -0.05 0.00 0.09 0.00 0.00 40.66 40.57 1p3i h LEU 62 CO -0.19 1.18 0.42 -0.33 0.09 0.00 0.00 178.44 179.61 1p3i h GLU 63 N 0.89 0.79 -0.06 1.13 5.08 -0.53 0.18 114.58 122.06 1p3i h GLU 63 Ca 0.13 -0.05 -0.00 0.00 -1.00 0.00 0.00 59.36 58.43 1p3i h GLU 63 Cb 0.75 -0.18 -0.00 0.00 0.50 0.00 0.00 28.75 29.82 1p3i h GLU 63 CO 0.06 0.52 0.02 -0.91 -1.00 0.00 0.00 179.01 177.70 1p3i h ASN 64 N 0.81 0.09 -0.22 1.42 2.35 -1.06 -0.54 115.58 118.43 1p3i h ASN 64 Ca 0.29 -0.20 -0.06 0.00 -0.55 0.00 0.00 56.30 55.78 1p3i h ASN 64 Cb 0.08 -0.02 -0.01 0.00 0.05 0.00 0.00 38.32 38.42 1p3i h ASN 64 CO -0.13 0.26 -0.11 0.58 -1.65 0.00 0.00 177.43 176.38 1p3i h VAL 65 N -0.09 1.30 -0.66 2.81 2.07 -1.18 -2.98 116.25 117.52 1p3i h VAL 65 Ca 0.02 -1.19 -0.05 0.00 0.82 0.00 0.00 66.70 66.30 1p3i h VAL 65 Cb 0.20 1.61 -0.03 0.00 -1.52 0.00 0.00 31.29 31.55 1p3i h VAL 65 CO -0.00 0.36 0.22 0.40 0.02 0.00 0.00 177.57 178.57 1p3i h ILE 66 N 0.18 1.25 -0.52 4.57 2.04 -0.67 0.02 117.51 124.39 1p3i h ILE 66 Ca 0.05 -0.84 0.09 0.00 1.00 0.00 0.00 64.86 65.16 1p3i h ILE 66 Cb 0.61 0.55 -0.07 0.00 -0.74 0.00 0.00 36.82 37.17 1p3i h ILE 66 CO 0.03 0.33 0.11 -0.09 0.00 0.00 0.00 178.15 178.53 1p3i h ARG 67 N 0.95 0.24 -0.24 2.37 2.43 -1.09 0.13 114.38 119.16 1p3i h ARG 67 Ca 0.21 -0.01 -0.08 0.00 -0.81 0.00 0.00 59.98 59.29 1p3i h ARG 67 Cb 0.28 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 1p3i h ARG 67 CO -0.01 0.16 -0.16 -0.44 -1.51 0.00 0.00 179.97 178.01 1p3i h ASP 68 N 0.24 0.56 -0.19 -3.80 5.19 -1.28 -1.95 116.42 115.20 1p3i h ASP 68 Ca 0.26 -0.44 0.03 0.00 -0.62 0.00 0.00 57.03 56.26 1p3i h ASP 68 Cb 0.36 -0.16 -0.03 0.00 0.18 0.00 0.00 39.33 39.68 1p3i h ASP 68 CO -0.34 0.88 0.02 0.00 -3.12 0.00 0.00 179.24 176.68 1p3i h ALA 69 N 0.70 0.18 -0.14 3.45 0.00 -0.48 -1.60 119.26 121.37 1p3i h ALA 69 Ca 0.05 0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1p3i h ALA 69 Cb 0.69 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 1p3i h ALA 69 CO 0.04 -0.41 -0.02 0.28 0.00 0.00 0.00 179.25 179.15 1p3i h VAL 70 N 0.09 1.10 -0.46 0.00 2.07 -0.74 -0.43 116.25 117.88 1p3i h VAL 70 Ca 0.09 -0.41 -0.08 0.00 0.82 0.00 0.00 66.70 67.12 1p3i h VAL 70 Cb 0.09 1.02 -0.02 0.00 -1.52 0.00 0.00 31.29 30.86 1p3i h VAL 70 CO -0.13 0.13 -0.02 0.74 0.02 0.00 0.00 177.57 178.32 1p3i h THR 71 N 0.20 1.24 -0.33 2.57 2.02 -0.50 0.12 112.91 118.23 1p3i h THR 71 Ca 0.05 -1.02 -0.16 0.00 0.77 0.00 0.00 66.41 66.04 1p3i h THR 71 Cb 0.17 0.91 -0.01 0.00 -1.74 0.00 0.00 68.15 67.48 1p3i h THR 71 CO 0.00 0.36 -0.44 1.88 0.37 0.00 0.00 175.52 177.69 1p3i h TYR 72 N 0.72 1.03 0.25 3.16 -1.99 -0.44 -2.07 116.97 117.62 1p3i h TYR 72 Ca 0.14 -0.33 0.01 0.00 2.00 0.00 0.00 58.73 60.55 1p3i h TYR 72 Cb 0.47 -0.21 -0.03 0.00 2.00 0.00 0.00 36.73 38.96 1p3i h TYR 72 CO 0.02 1.13 -0.30 1.15 -0.00 0.00 0.00 178.16 180.17 1p3i h THR 73 N 0.68 0.37 -0.96 -2.88 2.02 -0.49 -1.41 112.91 110.24 1p3i h THR 73 Ca 0.04 0.00 0.05 0.00 0.77 0.00 0.00 66.41 67.27 1p3i h THR 73 Cb 1.02 0.37 -0.06 0.00 -1.74 0.00 0.00 68.15 67.74 1p3i h THR 73 CO 0.10 0.00 0.62 -0.33 0.37 0.00 0.00 175.52 176.28 1p3i h GLU 74 N -0.60 1.13 -0.58 6.66 5.08 -0.77 -1.61 114.58 123.89 1p3i h GLU 74 Ca -0.00 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.27 1p3i h GLU 74 Cb 0.57 -0.25 -0.03 0.00 0.50 0.00 0.00 28.75 29.53 1p3i h GLU 74 CO -0.09 0.75 0.26 1.25 -1.00 0.00 0.00 179.01 180.18 1p3i h HIS 75 N 1.16 0.82 -0.01 4.33 2.76 -0.94 0.89 115.15 124.16 1p3i h HIS 75 Ca 0.40 -0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.54 1p3i h HIS 75 Cb 0.08 -0.26 0.00 0.00 1.55 0.00 0.00 27.41 28.78 1p3i h HIS 75 CO -0.01 0.61 0.00 0.00 -1.30 0.00 0.00 177.93 177.23 1p3i n ALA 76 N -2.45 2.64 -3.44 5.26 0.00 -0.57 -4.90 120.51 117.04 1p3i n ALA 76 Ca 0.05 -0.20 -0.20 0.00 0.00 0.00 0.00 53.44 53.09 1p3i n ALA 76 Cb 0.14 -1.37 0.07 0.00 0.00 0.00 0.00 19.45 18.29 1p3i n ALA 76 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1p3i n LYS 77 N -0.75 -6.90 -4.16 0.00 5.02 0.31 -5.01 118.16 106.66 1p3i n LYS 77 Ca 0.19 0.75 -0.25 0.00 -2.02 0.00 0.00 58.31 56.98 1p3i n LYS 77 Cb 0.12 -5.53 -0.08 0.00 -0.02 0.00 0.00 35.03 29.52 1p3i n LYS 77 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1p3i s ARG 78 N -5.97 2.21 0.00 1.97 0.52 -0.97 -5.02 118.95 111.69 1p3i s ARG 78 Ca 0.41 -1.83 0.04 0.00 -0.52 0.00 0.00 55.73 53.83 1p3i s ARG 78 Cb -0.18 -1.98 0.08 0.00 0.52 0.00 0.00 34.95 33.39 1p3i s ARG 78 CO 0.65 -0.08 0.92 1.63 0.02 0.00 0.00 175.30 178.44 1p3i n LYS 79 N -1.20 1.71 -4.04 3.54 5.02 -1.26 -4.57 118.16 117.36 1p3i n LYS 79 Ca -0.02 -1.34 -0.31 0.00 -2.02 0.00 0.00 58.31 54.63 1p3i n LYS 79 Cb 0.64 -1.08 -0.16 0.00 -0.02 0.00 0.00 35.03 34.41 1p3i n LYS 79 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1p3i s THR 80 N -0.75 1.71 -0.11 -0.18 2.01 -1.26 -5.09 115.64 111.96 1p3i s THR 80 Ca 0.06 -0.81 -0.29 0.00 0.31 0.00 0.00 61.69 60.97 1p3i s THR 80 Cb 0.04 -1.63 -0.03 0.00 0.01 0.00 0.00 72.50 70.88 1p3i s THR 80 CO 0.05 0.40 1.43 -0.69 -0.69 0.00 0.00 174.62 175.12 1p3i s VAL 81 N 1.42 3.98 0.42 3.82 1.01 -1.26 -4.95 120.40 124.83 1p3i s VAL 81 Ca 0.03 1.18 0.03 0.00 0.00 0.00 0.00 61.98 63.23 1p3i s VAL 81 Cb -0.14 -3.76 0.00 0.00 0.00 0.00 0.00 36.38 32.48 1p3i s VAL 81 CO -0.11 -0.10 0.61 0.42 0.00 0.00 0.00 175.10 175.92 1p3i s THR 82 N 3.69 3.79 0.17 3.92 -4.23 -1.26 -4.98 115.64 116.73 1p3i s THR 82 Ca 0.63 -0.73 -0.14 0.00 -1.18 0.00 0.00 61.69 60.27 1p3i s THR 82 Cb -0.27 -3.36 0.06 0.00 1.34 0.00 0.00 72.50 70.27 1p3i s THR 82 CO 0.21 -0.21 1.81 0.00 -0.54 0.00 0.00 174.62 175.90 1p3i h ALA 83 N 0.55 0.63 -0.96 3.99 0.00 -1.94 -1.74 119.26 119.78 1p3i h ALA 83 Ca -0.45 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 54.48 1p3i h ALA 83 Cb 1.26 -0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.85 1p3i h ALA 83 CO 0.54 -0.00 0.63 0.52 0.00 0.00 0.00 179.25 180.94 1p3i h MET 84 N 0.59 1.18 -0.39 0.00 2.86 -1.95 0.23 114.93 117.46 1p3i h MET 84 Ca 0.20 -0.07 0.04 0.00 -2.06 0.00 0.00 59.70 57.81 1p3i h MET 84 Cb 0.01 -0.27 -0.04 0.00 0.06 0.00 0.00 31.60 31.37 1p3i h MET 84 CO -0.09 0.78 0.15 -0.44 1.06 0.00 0.00 176.91 178.37 1p3i h ASP 85 N 1.22 0.17 -0.51 1.22 3.32 -1.69 0.10 116.42 120.25 1p3i h ASP 85 Ca 0.38 0.04 -0.03 0.00 0.02 0.00 0.00 57.03 57.44 1p3i h ASP 85 Cb -0.01 0.02 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 1p3i h ASP 85 CO -0.11 0.13 0.20 0.58 -1.72 0.00 0.00 179.24 178.32 1p3i h VAL 86 N 0.31 1.22 -0.88 -1.35 2.07 -0.63 -0.81 116.25 116.18 1p3i h VAL 86 Ca 0.18 -0.68 0.03 0.00 0.82 0.00 0.00 66.70 67.04 1p3i h VAL 86 Cb 0.15 0.71 -0.05 0.00 -1.52 0.00 0.00 31.29 30.58 1p3i h VAL 86 CO -0.17 0.26 0.57 0.58 0.02 0.00 0.00 177.57 178.83 1p3i h VAL 87 N 0.68 1.17 -0.40 2.57 2.07 -0.66 0.96 116.25 122.64 1p3i h VAL 87 Ca 0.17 -0.39 -0.14 0.00 0.82 0.00 0.00 66.70 67.17 1p3i h VAL 87 Cb 0.21 -0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 29.91 1p3i h VAL 87 CO -0.01 0.21 -0.28 1.88 0.02 0.00 0.00 177.57 179.38 1p3i h TYR 88 N 1.13 1.06 -0.22 1.57 0.99 -0.55 -0.59 116.97 120.36 1p3i h TYR 88 Ca 0.34 -0.29 -0.01 0.00 2.00 0.00 0.00 58.73 60.77 1p3i h TYR 88 Cb -0.04 -0.23 -0.01 0.00 1.00 0.00 0.00 36.73 37.45 1p3i h TYR 88 CO -0.02 1.09 0.09 0.00 -0.00 0.00 0.00 178.16 179.33 1p3i h ALA 89 N 0.80 0.28 -0.96 3.88 0.00 -0.52 -1.97 119.26 120.77 1p3i h ALA 89 Ca 0.08 -0.10 0.04 0.00 0.00 0.00 0.00 54.91 54.93 1p3i h ALA 89 Cb 0.86 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.51 1p3i h ALA 89 CO 0.08 -0.14 0.62 -0.07 0.00 0.00 0.00 179.25 179.73 1p3i h LEU 90 N 0.21 1.03 -0.43 0.00 3.38 -0.75 -1.99 115.31 116.76 1p3i h LEU 90 Ca 0.07 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 1p3i h LEU 90 Cb 0.15 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1p3i h LEU 90 CO -0.01 0.69 0.24 0.50 0.09 0.00 0.00 178.44 179.96 1p3i h LYS 91 N 1.19 0.60 -0.83 1.13 3.64 -0.73 0.32 116.57 121.89 1p3i h LYS 91 Ca 0.39 -0.07 0.05 0.00 -1.27 0.00 0.00 60.65 59.75 1p3i h LYS 91 Cb 0.03 -0.12 -0.05 0.00 -0.41 0.00 0.00 32.23 31.68 1p3i h LYS 91 CO -0.13 0.47 0.54 0.00 -2.27 0.00 0.00 179.45 178.06 1p3i h ARG 92 N 0.57 0.94 -0.24 1.90 3.08 -0.79 -0.12 114.38 119.72 1p3i h ARG 92 Ca 0.15 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.15 1p3i h ARG 92 Cb 0.04 -0.21 0.00 0.00 0.08 0.00 0.00 29.97 29.88 1p3i h ARG 92 CO -0.03 0.62 0.00 1.04 -1.07 0.00 0.00 179.97 180.54 1p3i n GLN 93 N -4.47 1.41 -2.43 0.04 1.13 -0.80 -4.87 117.38 107.38 1p3i n GLN 93 Ca 0.12 -0.57 -0.15 0.00 -1.94 0.00 0.00 57.00 54.45 1p3i n GLN 93 Cb 0.16 -1.18 0.00 0.00 0.11 0.00 0.00 30.24 29.33 1p3i n GLN 93 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1p3i n GLY 94 N 0.68 -0.23 2.39 1.08 0.00 -0.06 -4.94 105.19 104.11 1p3i n GLY 94 Ca 0.05 -0.22 -0.23 0.00 0.00 0.00 0.00 46.02 45.62 1p3i n GLY 94 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1p3i n ARG 95 N -2.64 3.20 -1.54 1.61 5.12 0.11 -5.01 116.66 117.51 1p3i n ARG 95 Ca -0.15 -4.26 -0.58 0.00 -1.93 0.00 0.00 57.85 50.92 1p3i n ARG 95 Cb 0.62 -2.14 -0.08 0.00 -1.16 0.00 0.00 32.46 29.71 1p3i n ARG 95 CO 0.00 0.00 0.00 2.41 -1.93 0.00 0.00 177.63 178.11 1p3i n THR 96 N -0.51 0.01 -5.13 0.55 -1.04 -1.24 -4.50 114.28 102.42 1p3i n THR 96 Ca 0.36 -0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 62.05 1p3i n THR 96 Cb 0.76 -0.25 -0.16 0.00 -1.82 0.00 0.00 70.33 68.86 1p3i n THR 96 CO 0.00 0.00 0.00 -0.22 -0.64 0.00 0.00 175.07 174.21 1p3i s LEU 97 N 0.39 2.22 -0.04 -4.42 2.96 -1.26 -5.01 118.68 113.53 1p3i s LEU 97 Ca 0.91 -0.51 -0.05 0.00 -0.22 0.00 0.00 54.13 54.26 1p3i s LEU 97 Cb -1.21 -1.45 -0.04 0.00 0.50 0.00 0.00 46.19 43.99 1p3i s LEU 97 CO 0.57 0.17 0.19 -0.31 -1.32 0.00 0.00 176.35 175.64 1p3i s TYR 98 N 0.30 3.58 0.00 5.38 1.51 -1.26 -4.66 117.35 122.20 1p3i s TYR 98 Ca -0.16 0.47 0.00 0.00 -1.01 0.00 0.00 57.07 56.37 1p3i s TYR 98 Cb -0.17 -1.90 0.00 0.00 -0.11 0.00 0.00 41.96 39.77 1p3i s TYR 98 CO 0.08 0.67 0.00 0.41 -1.11 0.00 0.00 175.55 175.60 1p3i n GLY 99 N 1.33 1.67 0.36 0.71 0.00 -1.26 -4.96 105.19 103.04 1p3i n GLY 99 Ca -0.14 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.93 1p3i n GLY 99 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1p3i n PHE 100 N 0.00 0.00 0.00 1.61 3.01 -1.26 -5.11 117.46 115.71 1p3i n PHE 100 Ca 0.00 -0.57 0.00 0.00 1.01 0.00 0.00 57.45 57.89 1p3i n PHE 100 Cb 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 39.48 39.36 1p3i n PHE 100 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1p3i n GLY 101 N -0.70 0.64 0.00 1.37 0.00 -1.26 -4.56 105.19 100.68 1p3i n GLY 101 Ca 0.09 -2.16 0.00 0.00 0.00 0.00 0.00 46.02 43.94 1p3i n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93