#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pyo s LYS 29 N 0.00 0.42 -0.06 -0.14 1.02 -1.26 -5.17 119.74 114.56 2pyo s LYS 29 Ca 0.00 0.45 0.04 0.00 0.02 0.00 0.00 55.97 56.49 2pyo s LYS 29 Cb 0.00 0.22 -0.02 0.00 -0.52 0.00 0.00 37.83 37.51 2pyo s LYS 29 CO 0.00 -0.74 -0.19 0.50 -0.92 0.00 0.00 175.35 174.00 2pyo s ARG 30 N 2.88 2.59 -0.26 1.68 3.52 -1.26 -5.08 118.95 123.01 2pyo s ARG 30 Ca 0.16 -0.79 -0.02 0.00 -0.13 0.00 0.00 55.73 54.95 2pyo s ARG 30 Cb -0.08 -2.31 0.12 0.00 -1.56 0.00 0.00 34.95 31.12 2pyo s ARG 30 CO -0.24 0.49 0.25 0.21 -0.81 0.00 0.00 175.30 175.20 2pyo s LYS 31 N -0.40 0.27 0.58 5.12 2.47 -1.26 -5.16 119.74 121.37 2pyo s LYS 31 Ca 0.04 -0.07 -0.09 0.00 -1.56 0.00 0.00 55.97 54.29 2pyo s LYS 31 Cb -0.12 -0.89 -0.03 0.00 -1.46 0.00 0.00 37.83 35.33 2pyo s LYS 31 CO 0.02 -0.90 0.96 -1.83 0.16 0.00 0.00 175.35 173.75 2pyo s GLU 32 N 2.32 3.48 0.32 4.03 -1.05 -1.26 -5.09 118.70 121.45 2pyo s GLU 32 Ca 0.09 0.52 -0.17 0.00 -0.15 0.00 0.00 54.97 55.25 2pyo s GLU 32 Cb -0.15 -2.17 0.03 0.00 -0.44 0.00 0.00 34.13 31.40 2pyo s GLU 32 CO -0.27 -0.51 0.71 -1.54 0.95 0.00 0.00 175.26 174.60 2pyo s SER 33 N -4.18 -0.07 0.00 0.83 1.04 -1.26 -5.04 113.70 105.03 2pyo s SER 33 Ca 0.53 -0.90 0.20 0.00 0.48 0.00 0.00 55.95 56.25 2pyo s SER 33 Cb -0.11 0.76 0.64 0.00 0.10 0.00 0.00 66.02 67.41 2pyo s SER 33 CO 0.51 -1.46 1.49 -1.22 0.98 0.00 0.00 173.24 173.53 2pyo n TYR 34 N -0.49 0.30 -0.30 5.02 4.02 -1.26 -4.60 117.16 119.85 2pyo n TYR 34 Ca -0.05 -0.15 -0.10 0.00 -0.01 0.00 0.00 57.90 57.59 2pyo n TYR 34 Cb 0.60 0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 39.85 2pyo n TYR 34 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2pyo h ALA 35 N 4.06 -0.48 -0.50 -0.72 0.00 -1.96 0.26 119.26 119.93 2pyo h ALA 35 Ca 0.00 0.10 0.02 0.00 0.00 0.00 0.00 54.91 55.03 2pyo h ALA 35 Cb 0.56 1.19 -0.03 0.00 0.00 0.00 0.00 17.79 19.51 2pyo h ALA 35 CO 0.00 -0.92 0.33 -0.84 0.00 0.00 0.00 179.25 177.82 2pyo h ILE 36 N -0.15 1.10 -0.05 0.00 3.07 -2.00 -0.20 117.51 119.28 2pyo h ILE 36 Ca 0.16 -0.22 -0.20 0.00 1.55 0.00 0.00 64.86 66.16 2pyo h ILE 36 Cb 0.51 0.42 -0.00 0.00 -0.27 0.00 0.00 36.82 37.47 2pyo h ILE 36 CO -0.80 0.11 -0.80 1.88 -1.05 0.00 0.00 178.15 177.49 2pyo h TYR 37 N 0.63 0.56 -0.26 0.16 -1.99 -1.63 -2.28 116.97 112.16 2pyo h TYR 37 Ca 0.19 -0.27 -0.02 0.00 2.00 0.00 0.00 58.73 60.63 2pyo h TYR 37 Cb -0.00 -0.08 -0.01 0.00 2.00 0.00 0.00 36.73 38.64 2pyo h TYR 37 CO -0.00 1.05 0.07 0.82 -0.00 0.00 0.00 178.16 180.10 2pyo h ILE 38 N 0.26 1.21 -0.71 -2.88 2.04 -0.16 -2.09 117.51 115.18 2pyo h ILE 38 Ca -0.05 -0.67 0.11 0.00 1.00 0.00 0.00 64.86 65.25 2pyo h ILE 38 Cb 1.40 1.16 -0.08 0.00 -0.74 0.00 0.00 36.82 38.57 2pyo h ILE 38 CO 0.14 0.22 0.32 0.22 0.00 0.00 0.00 178.15 179.04 2pyo h TYR 39 N 0.24 0.55 -0.19 1.37 3.20 -1.00 0.72 116.97 121.87 2pyo h TYR 39 Ca 0.08 0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.98 2pyo h TYR 39 Cb 0.27 -0.14 -0.01 0.00 1.54 0.00 0.00 36.73 38.39 2pyo h TYR 39 CO 0.01 0.15 0.11 0.87 -1.64 0.00 0.00 178.16 177.66 2pyo h LYS 40 N 0.52 0.26 -0.79 1.82 1.57 -1.16 -1.33 116.57 117.45 2pyo h LYS 40 Ca 0.36 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 59.15 2pyo h LYS 40 Cb 0.45 -0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.66 2pyo h LYS 40 CO -0.32 0.23 0.52 0.28 -0.57 0.00 0.00 179.45 179.59 2pyo h VAL 41 N 0.22 1.13 0.25 0.50 2.07 -0.58 -2.05 116.25 117.78 2pyo h VAL 41 Ca 0.07 -0.34 -0.01 0.00 0.82 0.00 0.00 66.70 67.24 2pyo h VAL 41 Cb 0.04 0.06 0.00 0.00 -1.52 0.00 0.00 31.29 29.87 2pyo h VAL 41 CO -0.01 0.18 -0.12 0.25 0.02 0.00 0.00 177.57 177.88 2pyo h LEU 42 N 0.98 -0.29 -1.48 2.57 5.85 -0.28 -2.93 115.31 119.73 2pyo h LEU 42 Ca 0.32 -0.03 0.14 0.00 0.84 0.00 0.00 57.88 59.15 2pyo h LEU 42 Cb 0.04 0.07 -0.05 0.00 0.37 0.00 0.00 40.66 41.09 2pyo h LEU 42 CO -0.09 -0.16 0.52 0.11 -0.34 0.00 0.00 178.44 178.47 2pyo h LYS 43 N -0.39 0.51 0.91 1.25 1.79 -0.59 0.41 116.57 120.46 2pyo h LYS 43 Ca -0.03 -0.03 -0.04 0.00 -2.18 0.00 0.00 60.65 58.36 2pyo h LYS 43 Cb 0.30 -0.11 0.01 0.00 -1.58 0.00 0.00 32.23 30.84 2pyo h LYS 43 CO 0.06 0.34 -0.44 1.96 -1.08 0.00 0.00 179.45 180.29 2pyo h GLN 44 N 0.52 -1.17 0.00 3.15 4.20 -1.24 -1.48 115.11 119.09 2pyo h GLN 44 Ca 0.38 0.08 -0.12 0.00 0.06 0.00 0.00 58.65 59.05 2pyo h GLN 44 Cb 0.75 0.27 -0.02 0.00 0.30 0.00 0.00 27.48 28.78 2pyo h GLN 44 CO -0.14 -0.78 -0.58 -0.39 -0.67 0.00 0.00 178.83 176.27 2pyo h VAL 45 N -1.25 1.37 -2.25 -0.54 -1.51 -1.32 -3.39 116.25 107.37 2pyo h VAL 45 Ca -0.12 -2.00 -0.49 0.00 -1.23 0.00 0.00 66.70 62.85 2pyo h VAL 45 Cb 0.93 2.09 -0.35 0.00 -2.13 0.00 0.00 31.29 31.83 2pyo h VAL 45 CO 0.20 0.56 -0.81 -1.00 -1.23 0.00 0.00 177.57 175.30 2pyo s HIS 46 N -3.65 0.36 0.50 5.19 3.76 0.14 -5.01 115.29 116.59 2pyo s HIS 46 Ca -0.01 -1.49 0.15 0.00 -0.15 0.00 0.00 55.06 53.56 2pyo s HIS 46 Cb 0.13 -0.69 1.21 0.00 1.11 0.00 0.00 32.58 34.34 2pyo s HIS 46 CO 0.75 -0.90 2.12 -1.35 -0.85 0.00 0.00 174.74 174.52 2pyo h PRO 47 N 6.58 0.09 -0.40 8.40 0.11 -1.44 -2.97 132.00 142.37 2pyo h PRO 47 Ca 0.11 -0.01 -0.13 0.00 0.11 0.00 0.00 66.00 66.08 2pyo h PRO 47 Cb 0.99 -0.02 -0.08 0.00 0.11 0.00 0.00 31.00 32.00 2pyo h PRO 47 CO 0.25 0.06 0.05 -0.25 -0.21 0.00 0.00 178.00 177.90 2pyo n ASP 48 N -4.52 3.44 -4.28 -2.05 8.00 -1.26 -4.91 116.55 110.97 2pyo n ASP 48 Ca -0.01 -3.38 -0.32 0.00 0.71 0.00 0.00 54.79 51.79 2pyo n ASP 48 Cb 0.13 -0.63 -0.16 0.00 -0.02 0.00 0.00 41.12 40.44 2pyo n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 2pyo s THR 49 N -3.05 2.28 0.58 -3.53 2.01 -1.12 -5.14 115.64 107.67 2pyo s THR 49 Ca 0.46 -0.96 0.09 0.00 0.31 0.00 0.00 61.69 61.59 2pyo s THR 49 Cb 0.39 -1.87 0.09 0.00 0.01 0.00 0.00 72.50 71.12 2pyo s THR 49 CO 0.06 0.56 0.77 -0.83 -0.69 0.00 0.00 174.62 174.49 2pyo s GLY 50 N 0.05 1.77 -0.05 4.40 0.00 -1.26 -4.81 107.32 107.42 2pyo s GLY 50 Ca -0.09 -2.10 -0.02 0.00 0.00 0.00 0.00 44.72 42.51 2pyo s GLY 50 CO 0.06 -1.71 0.11 -1.50 0.00 0.00 0.00 173.10 170.05 2pyo s ILE 51 N -2.69 -0.07 0.80 0.90 2.07 -1.26 -5.15 121.20 115.81 2pyo s ILE 51 Ca 0.60 0.22 -0.11 0.00 -1.41 0.00 0.00 60.65 59.95 2pyo s ILE 51 Cb -0.05 -0.19 0.07 0.00 0.13 0.00 0.00 42.46 42.42 2pyo s ILE 51 CO 0.38 0.09 1.10 -0.94 -1.91 0.00 0.00 174.94 173.65 2pyo s SER 52 N 1.26 4.22 0.16 4.50 1.04 -1.26 -4.80 113.70 118.82 2pyo s SER 52 Ca -0.08 1.81 -0.16 0.00 0.48 0.00 0.00 55.95 58.00 2pyo s SER 52 Cb -0.12 -2.48 0.02 0.00 0.10 0.00 0.00 66.02 63.54 2pyo s SER 52 CO -0.05 -2.22 1.82 0.28 0.98 0.00 0.00 173.24 174.05 2pyo h SER 53 N -1.26 0.46 -0.94 7.02 0.02 -2.01 -0.11 113.55 116.74 2pyo h SER 53 Ca -0.44 -0.01 0.05 0.00 -0.84 0.00 0.00 61.79 60.54 2pyo h SER 53 Cb 1.24 -0.11 -0.06 0.00 0.14 0.00 0.00 62.40 63.61 2pyo h SER 53 CO 0.51 0.34 0.61 0.11 -1.14 0.00 0.00 176.83 177.26 2pyo h LYS 54 N 0.55 1.11 0.00 3.45 1.57 -1.99 0.11 116.57 121.37 2pyo h LYS 54 Ca 0.15 -0.07 -0.12 0.00 -1.87 0.00 0.00 60.65 58.75 2pyo h LYS 54 Cb -0.06 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 31.99 2pyo h LYS 54 CO -0.04 0.73 -0.56 0.00 -0.57 0.00 0.00 179.45 179.01 2pyo h ALA 55 N 1.47 1.05 -0.35 3.86 0.00 -1.77 -1.53 119.26 122.00 2pyo h ALA 55 Ca 0.38 -0.51 -0.16 0.00 0.00 0.00 0.00 54.91 54.62 2pyo h ALA 55 Cb 0.08 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 2pyo h ALA 55 CO -0.13 0.71 -0.40 1.98 0.00 0.00 0.00 179.25 181.40 2pyo h MET 56 N 0.00 0.88 -0.42 0.00 1.85 0.06 -1.20 114.93 116.10 2pyo h MET 56 Ca -0.01 -0.49 0.01 0.00 -0.61 0.00 0.00 59.70 58.60 2pyo h MET 56 Cb 1.01 0.03 -0.02 0.00 0.43 0.00 0.00 31.60 33.04 2pyo h MET 56 CO 0.07 1.13 0.27 1.03 -0.40 0.00 0.00 176.91 179.01 2pyo h SER 57 N 0.68 0.45 -0.97 1.39 0.87 -0.44 0.42 113.55 115.96 2pyo h SER 57 Ca 0.05 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.60 2pyo h SER 57 Cb 1.00 -0.11 -0.05 0.00 -0.44 0.00 0.00 62.40 62.81 2pyo h SER 57 CO 0.10 0.33 0.61 0.40 -0.53 0.00 0.00 176.83 177.73 2pyo h ILE 58 N 0.54 1.26 -0.24 2.23 2.04 -1.08 -0.70 117.51 121.57 2pyo h ILE 58 Ca 0.16 -0.51 -0.09 0.00 1.00 0.00 0.00 64.86 65.42 2pyo h ILE 58 Cb -0.04 -0.14 -0.01 0.00 -0.74 0.00 0.00 36.82 35.89 2pyo h ILE 58 CO -0.05 0.26 -0.23 0.24 0.00 0.00 0.00 178.15 178.37 2pyo h MET 59 N 1.32 0.44 -0.23 2.37 2.86 -0.41 0.93 114.93 122.20 2pyo h MET 59 Ca 0.35 -0.15 -0.06 0.00 -2.06 0.00 0.00 59.70 57.78 2pyo h MET 59 Cb -0.10 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 31.52 2pyo h MET 59 CO -0.07 0.64 -0.09 -0.97 1.06 0.00 0.00 176.91 177.48 2pyo h ASN 60 N 0.39 0.48 -0.24 1.22 -1.24 -0.24 0.60 115.58 116.56 2pyo h ASN 60 Ca 0.06 -0.40 0.01 0.00 0.71 0.00 0.00 56.30 56.68 2pyo h ASN 60 Cb 0.62 -0.13 -0.01 0.00 0.73 0.00 0.00 38.32 39.52 2pyo h ASN 60 CO 0.04 0.77 0.14 0.28 -1.29 0.00 0.00 177.43 177.38 2pyo h SER 61 N 0.19 0.24 -0.13 1.15 0.02 -0.94 0.20 113.55 114.28 2pyo h SER 61 Ca 0.05 -0.00 0.05 0.00 -0.84 0.00 0.00 61.79 61.05 2pyo h SER 61 Cb 0.58 -0.05 -0.06 0.00 0.14 0.00 0.00 62.40 63.01 2pyo h SER 61 CO 0.03 0.17 -0.27 0.15 -1.14 0.00 0.00 176.83 175.78 2pyo h PHE 62 N 0.30 -0.72 -0.50 3.45 3.57 -0.58 0.29 116.94 122.75 2pyo h PHE 62 Ca 0.09 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.62 2pyo h PHE 62 Cb -0.01 0.34 -0.02 0.00 2.79 0.00 0.00 35.95 39.04 2pyo h PHE 62 CO -0.07 -0.35 0.29 0.28 -2.23 0.00 0.00 178.31 176.22 2pyo h VAL 63 N -0.34 1.16 -0.83 1.41 2.07 -0.58 -1.07 116.25 118.07 2pyo h VAL 63 Ca 0.10 -0.40 0.03 0.00 0.82 0.00 0.00 66.70 67.25 2pyo h VAL 63 Cb 0.49 0.52 -0.05 0.00 -1.52 0.00 0.00 31.29 30.73 2pyo h VAL 63 CO -0.32 0.17 0.53 0.78 0.02 0.00 0.00 177.57 178.76 2pyo h ASN 64 N 0.66 0.89 -0.53 0.57 2.35 -0.05 -1.21 115.58 118.26 2pyo h ASN 64 Ca 0.18 -0.01 -0.02 0.00 -0.55 0.00 0.00 56.30 55.90 2pyo h ASN 64 Cb 0.02 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.17 2pyo h ASN 64 CO -0.03 0.61 0.26 -0.78 -1.65 0.00 0.00 177.43 175.84 2pyo h ASP 65 N 1.04 0.69 -0.54 5.81 3.58 -0.03 -0.58 116.42 126.39 2pyo h ASP 65 Ca 0.33 -0.12 -0.02 0.00 0.42 0.00 0.00 57.03 57.65 2pyo h ASP 65 Cb 0.01 -0.18 -0.02 0.00 1.72 0.00 0.00 39.33 40.86 2pyo h ASP 65 CO -0.11 0.61 0.27 0.40 -2.88 0.00 0.00 179.24 177.53 2pyo h ILE 66 N 0.71 1.19 0.18 2.25 1.08 -0.74 -0.09 117.51 122.09 2pyo h ILE 66 Ca 0.18 -0.52 0.01 0.00 -0.39 0.00 0.00 64.86 64.14 2pyo h ILE 66 Cb 0.10 0.55 -0.03 0.00 -3.07 0.00 0.00 36.82 34.38 2pyo h ILE 66 CO -0.02 0.21 -0.27 0.15 -0.69 0.00 0.00 178.15 177.53 2pyo h PHE 67 N 0.72 -0.71 -0.57 1.37 3.57 -0.93 -1.43 116.94 118.95 2pyo h PHE 67 Ca 0.19 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.70 2pyo h PHE 67 Cb 0.09 0.29 -0.03 0.00 2.79 0.00 0.00 35.95 39.09 2pyo h PHE 67 CO -0.01 -0.38 0.38 0.93 -2.23 0.00 0.00 178.31 177.01 2pyo h GLU 68 N -0.52 0.76 -0.53 1.11 5.08 -0.72 0.17 114.58 119.94 2pyo h GLU 68 Ca 0.01 -0.05 -0.03 0.00 -1.00 0.00 0.00 59.36 58.30 2pyo h GLU 68 Cb 0.51 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 29.57 2pyo h GLU 68 CO -0.11 0.50 0.22 0.00 -1.00 0.00 0.00 179.01 178.62 2pyo h ARG 69 N 0.78 0.78 -0.09 2.33 3.08 -0.87 -0.70 114.38 119.68 2pyo h ARG 69 Ca 0.21 -0.14 -0.03 0.00 0.07 0.00 0.00 59.98 60.09 2pyo h ARG 69 Cb -0.09 -0.13 -0.00 0.00 0.08 0.00 0.00 29.97 29.83 2pyo h ARG 69 CO -0.05 0.68 -0.07 0.82 -1.07 0.00 0.00 179.97 180.28 2pyo h ILE 70 N 0.71 1.35 -0.45 2.04 2.04 -0.96 -2.57 117.51 119.68 2pyo h ILE 70 Ca 0.18 -1.18 0.07 0.00 1.00 0.00 0.00 64.86 64.92 2pyo h ILE 70 Cb 0.19 1.93 -0.06 0.00 -0.74 0.00 0.00 36.82 38.14 2pyo h ILE 70 CO -0.02 0.33 0.11 0.00 0.00 0.00 0.00 178.15 178.58 2pyo h ALA 71 N 0.60 0.51 -0.62 1.87 0.00 -0.60 0.16 119.26 121.18 2pyo h ALA 71 Ca 0.02 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 2pyo h ALA 71 Cb 0.57 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.42 2pyo h ALA 71 CO 0.02 -0.29 0.29 0.00 0.00 0.00 0.00 179.25 179.28 2pyo h ALA 72 N 1.33 0.79 -0.56 0.00 0.00 -1.13 0.11 119.26 119.80 2pyo h ALA 72 Ca 0.22 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 2pyo h ALA 72 Cb 0.26 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.78 2pyo h ALA 72 CO -0.26 0.36 -0.00 1.49 0.00 0.00 0.00 179.25 180.83 2pyo h GLU 73 N 0.85 0.96 -0.49 0.00 4.57 -1.12 0.46 114.58 119.80 2pyo h GLU 73 Ca 0.21 -0.29 -0.05 0.00 -1.18 0.00 0.00 59.36 58.05 2pyo h GLU 73 Cb 0.12 -0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 28.59 2pyo h GLU 73 CO -0.03 0.95 0.11 0.00 -1.18 0.00 0.00 179.01 178.86 2pyo h ALA 74 N 1.10 1.26 0.12 2.92 0.00 -0.54 0.18 119.26 124.31 2pyo h ALA 74 Ca 0.16 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.87 2pyo h ALA 74 Cb 0.52 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.11 2pyo h ALA 74 CO 0.03 0.51 -0.06 1.03 0.00 0.00 0.00 179.25 180.76 2pyo h SER 75 N 0.73 -0.14 -0.12 0.00 0.87 -0.12 -2.03 113.55 112.74 2pyo h SER 75 Ca 0.16 -0.10 0.04 0.00 -1.23 0.00 0.00 61.79 60.66 2pyo h SER 75 Cb 0.29 0.04 -0.04 0.00 -0.44 0.00 0.00 62.40 62.24 2pyo h SER 75 CO -0.00 0.02 -0.15 0.03 -0.53 0.00 0.00 176.83 176.20 2pyo h ARG 76 N -0.29 -0.18 -0.83 2.24 3.08 -0.11 -1.25 114.38 117.04 2pyo h ARG 76 Ca -0.02 0.01 0.08 0.00 0.07 0.00 0.00 59.98 60.12 2pyo h ARG 76 Cb 0.24 0.04 -0.07 0.00 0.08 0.00 0.00 29.97 30.26 2pyo h ARG 76 CO 0.03 -0.12 0.50 -0.07 -1.07 0.00 0.00 179.97 179.24 2pyo h LEU 77 N -0.18 0.75 -0.43 3.04 3.38 -0.90 0.20 115.31 121.16 2pyo h LEU 77 Ca 0.09 0.03 -0.04 0.00 0.09 0.00 0.00 57.88 58.05 2pyo h LEU 77 Cb 0.31 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 2pyo h LEU 77 CO -0.23 0.46 0.10 0.00 0.09 0.00 0.00 178.44 178.86 2pyo h ALA 78 N 1.42 0.57 -0.50 1.53 0.00 -0.98 -2.30 119.26 119.00 2pyo h ALA 78 Ca 0.38 -0.20 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 2pyo h ALA 78 Cb 0.26 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 2pyo h ALA 78 CO -0.21 0.25 0.21 0.45 0.00 0.00 0.00 179.25 179.96 2pyo h HIS 79 N 0.56 0.74 -0.25 0.00 3.86 -0.31 0.01 115.15 119.77 2pyo h HIS 79 Ca 0.13 -0.05 0.04 0.00 -1.16 0.00 0.00 60.37 59.34 2pyo h HIS 79 Cb 0.33 -0.23 -0.01 0.00 1.06 0.00 0.00 27.41 28.56 2pyo h HIS 79 CO 0.02 0.61 0.17 1.88 0.86 0.00 0.00 177.93 181.47 2pyo h TYR 80 N 0.66 0.14 -0.67 2.45 0.05 -0.50 -2.02 116.97 117.09 2pyo h TYR 80 Ca 0.17 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.95 2pyo h TYR 80 Cb 0.17 -0.05 0.00 0.00 1.01 0.00 0.00 36.73 37.86 2pyo h TYR 80 CO 0.00 0.08 0.00 0.09 -1.05 0.00 0.00 178.16 177.28 2pyo n ASN 81 N -4.49 3.88 -2.44 3.88 3.02 -0.88 -4.96 115.26 113.28 2pyo n ASN 81 Ca 0.02 -2.00 -0.20 0.00 -0.03 0.00 0.00 54.58 52.37 2pyo n ASN 81 Cb 0.22 -0.44 0.01 0.00 -0.61 0.00 0.00 39.78 38.96 2pyo n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 2pyo n LYS 82 N 1.65 -2.84 -3.80 3.52 5.02 -0.64 -5.00 118.16 116.06 2pyo n LYS 82 Ca 0.24 0.89 -0.33 0.00 -2.02 0.00 0.00 58.31 57.08 2pyo n LYS 82 Cb 0.63 -5.51 -0.05 0.00 -0.02 0.00 0.00 35.03 30.08 2pyo n LYS 82 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2pyo s ARG 83 N -5.24 3.53 0.00 1.97 1.81 -0.10 -4.99 118.95 115.94 2pyo s ARG 83 Ca 0.12 -0.20 0.18 0.00 -1.72 0.00 0.00 55.73 54.11 2pyo s ARG 83 Cb -0.05 -3.02 0.02 0.00 -0.45 0.00 0.00 34.95 31.44 2pyo s ARG 83 CO 0.15 0.60 0.93 -1.13 -0.68 0.00 0.00 175.30 175.18 2pyo n SER 84 N 0.68 1.84 -4.41 0.23 3.41 -1.26 -4.32 113.62 109.79 2pyo n SER 84 Ca -0.08 -1.42 -0.33 0.00 -0.26 0.00 0.00 58.87 56.78 2pyo n SER 84 Cb 0.52 0.39 -0.14 0.00 -0.26 0.00 0.00 64.21 64.73 2pyo n SER 84 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 2pyo s THR 85 N -1.93 3.10 -0.47 6.66 2.01 -1.26 -5.08 115.64 118.67 2pyo s THR 85 Ca 0.15 -0.66 -0.17 0.00 0.31 0.00 0.00 61.69 61.32 2pyo s THR 85 Cb 0.14 -2.28 0.06 0.00 0.01 0.00 0.00 72.50 70.43 2pyo s THR 85 CO 0.40 0.54 0.49 -0.63 -0.69 0.00 0.00 174.62 174.73 2pyo s ILE 86 N 0.01 5.07 0.41 1.82 1.01 -1.26 -4.89 121.20 123.37 2pyo s ILE 86 Ca -0.04 -0.70 0.08 0.00 0.00 0.00 0.00 60.65 59.99 2pyo s ILE 86 Cb -0.14 -4.17 -0.02 0.00 0.01 0.00 0.00 42.46 38.14 2pyo s ILE 86 CO 0.04 -0.62 0.38 0.42 0.00 0.00 0.00 174.94 175.16 2pyo s THR 87 N 2.11 2.75 0.64 2.92 -4.23 -1.26 -4.98 115.64 113.59 2pyo s THR 87 Ca 0.10 -1.33 0.30 0.00 -1.18 0.00 0.00 61.69 59.58 2pyo s THR 87 Cb -0.21 -3.02 0.33 0.00 1.34 0.00 0.00 72.50 70.95 2pyo s THR 87 CO 0.10 -0.02 1.95 0.77 -0.54 0.00 0.00 174.62 176.88 2pyo h SER 88 N 1.03 0.00 -0.37 3.99 4.64 -2.00 0.94 113.55 121.78 2pyo h SER 88 Ca -0.42 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 60.82 2pyo h SER 88 Cb 1.27 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.34 2pyo h SER 88 CO 0.57 0.00 -0.11 -0.09 -0.87 0.00 0.00 176.83 176.32 2pyo h ARG 89 N 0.00 0.73 -0.57 4.77 2.43 -1.99 -1.11 114.38 118.64 2pyo h ARG 89 Ca 0.06 -0.29 -0.05 0.00 -0.81 0.00 0.00 59.98 58.89 2pyo h ARG 89 Cb 0.75 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 30.24 2pyo h ARG 89 CO -0.00 0.89 0.14 0.93 -1.51 0.00 0.00 179.97 180.42 2pyo h GLU 90 N 0.53 0.87 -0.62 0.20 3.07 -1.20 -2.10 114.58 115.33 2pyo h GLU 90 Ca 0.09 -0.18 -0.05 0.00 -0.50 0.00 0.00 59.36 58.72 2pyo h GLU 90 Cb 0.64 -0.13 -0.03 0.00 -0.84 0.00 0.00 28.75 28.39 2pyo h GLU 90 CO 0.04 0.78 0.19 0.82 -1.40 0.00 0.00 179.01 179.44 2pyo h ILE 91 N 0.84 1.25 0.41 3.13 1.08 -1.23 -0.66 117.51 122.33 2pyo h ILE 91 Ca 0.18 -0.84 -0.01 0.00 -0.39 0.00 0.00 64.86 63.80 2pyo h ILE 91 Cb 0.30 0.62 -0.01 0.00 -3.07 0.00 0.00 36.82 34.65 2pyo h ILE 91 CO -0.00 0.32 -0.28 -0.61 -0.69 0.00 0.00 178.15 176.89 2pyo h GLN 92 N 0.89 -0.64 -0.58 2.37 4.15 -0.73 0.15 115.11 120.73 2pyo h GLN 92 Ca 0.20 0.04 0.05 0.00 0.77 0.00 0.00 58.65 59.72 2pyo h GLN 92 Cb 0.29 0.15 -0.05 0.00 0.21 0.00 0.00 27.48 28.08 2pyo h GLN 92 CO -0.01 -0.43 0.31 1.15 -1.93 0.00 0.00 178.83 177.92 2pyo h THR 93 N -0.67 0.96 -0.85 2.39 2.02 -1.35 0.56 112.91 115.97 2pyo h THR 93 Ca -0.04 -0.20 0.07 0.00 0.77 0.00 0.00 66.41 67.01 2pyo h THR 93 Cb 0.56 0.33 -0.06 0.00 -1.74 0.00 0.00 68.15 67.23 2pyo h THR 93 CO 0.03 0.11 0.52 0.00 0.37 0.00 0.00 175.52 176.55 2pyo h ALA 94 N 1.31 1.18 -0.26 6.16 0.00 -0.67 0.14 119.26 127.13 2pyo h ALA 94 Ca 0.26 -0.00 -0.09 0.00 0.00 0.00 0.00 54.91 55.08 2pyo h ALA 94 Cb 0.16 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 2pyo h ALA 94 CO -0.17 0.25 -0.22 0.28 0.00 0.00 0.00 179.25 179.38 2pyo h VAL 95 N 0.94 1.26 -0.17 0.00 2.07 0.39 -0.79 116.25 119.95 2pyo h VAL 95 Ca 0.38 -1.20 -0.11 0.00 0.82 0.00 0.00 66.70 66.58 2pyo h VAL 95 Cb 0.21 1.31 -0.01 0.00 -1.52 0.00 0.00 31.29 31.27 2pyo h VAL 95 CO -0.19 0.38 -0.39 0.03 0.02 0.00 0.00 177.57 177.42 2pyo h ARG 96 N 0.42 0.37 0.00 1.57 3.08 0.14 -1.65 114.38 118.32 2pyo h ARG 96 Ca 0.07 -0.18 -0.18 0.00 0.07 0.00 0.00 59.98 59.76 2pyo h ARG 96 Cb 0.62 -0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.65 2pyo h ARG 96 CO 0.04 0.71 -0.85 -0.07 -1.07 0.00 0.00 179.97 178.74 2pyo h LEU 97 N 0.31 0.00 0.02 3.04 3.38 -0.69 -3.38 115.31 117.99 2pyo h LEU 97 Ca 0.03 0.00 -0.35 0.00 0.09 0.00 0.00 57.88 57.65 2pyo h LEU 97 Cb 0.83 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.53 2pyo h LEU 97 CO 0.07 0.85 -2.10 0.18 0.09 0.00 0.00 178.44 177.53 2pyo n LEU 98 N -3.48 1.27 -4.82 1.67 4.77 -0.33 -4.94 117.00 111.13 2pyo n LEU 98 Ca -0.00 0.16 -0.37 0.00 -0.03 0.00 0.00 56.01 55.76 2pyo n LEU 98 Cb 0.82 -0.14 -0.06 0.00 -2.33 0.00 0.00 43.42 41.71 2pyo n LEU 98 CO 0.45 0.60 -0.02 -0.76 -1.33 0.00 0.00 177.39 176.32 2pyo s LEU 99 N -6.15 4.38 0.70 2.23 1.43 -0.63 -5.07 118.68 115.57 2pyo s LEU 99 Ca -0.14 0.67 -0.17 0.00 -1.03 0.00 0.00 54.13 53.46 2pyo s LEU 99 Cb 0.07 -2.35 0.02 0.00 0.03 0.00 0.00 46.19 43.96 2pyo s LEU 99 CO 0.78 0.29 1.27 -2.84 0.23 0.00 0.00 176.35 176.08 2pyo s PRO 100 N -0.64 2.27 0.00 1.29 0.02 -1.26 -4.31 135.00 132.36 2pyo s PRO 100 Ca 0.19 1.98 0.00 0.00 0.02 0.00 0.00 61.00 63.19 2pyo s PRO 100 Cb -0.14 -1.82 0.00 0.00 0.02 0.00 0.00 34.50 32.56 2pyo s PRO 100 CO 0.08 -1.79 0.00 0.41 -0.33 0.00 0.00 177.00 175.36 2pyo n GLY 101 N 0.79 0.00 0.37 0.52 0.00 -1.26 -1.10 105.19 104.51 2pyo n GLY 101 Ca 0.15 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.20 2pyo n GLY 101 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2pyo h GLU 102 N 0.00 1.11 -0.79 1.61 4.39 -2.00 -0.23 114.58 118.67 2pyo h GLU 102 Ca 0.00 -0.07 -0.01 0.00 0.34 0.00 0.00 59.36 59.62 2pyo h GLU 102 Cb 0.00 -0.25 -0.04 0.00 -0.10 0.00 0.00 28.75 28.36 2pyo h GLU 102 CO 0.00 0.74 0.45 -0.07 -1.16 0.00 0.00 179.01 178.97 2pyo h LEU 103 N 1.15 0.97 -0.10 1.33 3.38 -1.72 -2.05 115.31 118.27 2pyo h LEU 103 Ca 0.42 -0.07 -0.00 0.00 0.09 0.00 0.00 57.88 58.31 2pyo h LEU 103 Cb 0.16 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 40.66 2pyo h LEU 103 CO -0.16 0.76 0.05 0.00 0.09 0.00 0.00 178.44 179.18 2pyo h ALA 104 N 1.40 0.13 -0.13 1.53 0.00 0.54 0.31 119.26 123.03 2pyo h ALA 104 Ca 0.28 -0.07 0.05 0.00 0.00 0.00 0.00 54.91 55.17 2pyo h ALA 104 Cb -0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.68 2pyo h ALA 104 CO -0.05 -0.31 -0.31 -0.22 0.00 0.00 0.00 179.25 178.35 2pyo h LYS 105 N 0.03 -0.38 -0.26 0.00 3.64 -0.88 -1.17 116.57 117.57 2pyo h LYS 105 Ca 0.03 0.03 -0.01 0.00 -1.27 0.00 0.00 60.65 59.43 2pyo h LYS 105 Cb 0.12 0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.01 2pyo h LYS 105 CO -0.00 -0.25 0.12 0.45 -2.27 0.00 0.00 179.45 177.50 2pyo h HIS 106 N -0.39 0.37 -0.23 1.91 3.86 -1.31 -2.35 115.15 117.01 2pyo h HIS 106 Ca 0.10 -0.02 -0.02 0.00 -1.16 0.00 0.00 60.37 59.27 2pyo h HIS 106 Cb 0.54 -0.11 -0.01 0.00 1.06 0.00 0.00 27.41 28.88 2pyo h HIS 106 CO -0.40 0.35 0.07 0.00 0.86 0.00 0.00 177.93 178.81 2pyo h ALA 107 N 0.98 1.70 -0.27 2.45 0.00 -0.77 0.16 119.26 123.51 2pyo h ALA 107 Ca 0.09 -0.09 -0.15 0.00 0.00 0.00 0.00 54.91 54.76 2pyo h ALA 107 Cb 0.12 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 2pyo h ALA 107 CO -0.01 0.24 -0.45 0.28 0.00 0.00 0.00 179.25 179.31 2pyo h VAL 108 N 0.32 1.30 0.80 0.00 2.07 -0.95 0.31 116.25 120.09 2pyo h VAL 108 Ca 0.08 -1.64 -0.04 0.00 0.82 0.00 0.00 66.70 65.93 2pyo h VAL 108 Cb 0.11 1.57 0.01 0.00 -1.52 0.00 0.00 31.29 31.45 2pyo h VAL 108 CO -0.01 0.52 -0.38 0.28 0.02 0.00 0.00 177.57 178.01 2pyo h SER 109 N 0.55 -0.90 -0.84 0.57 0.02 -0.60 0.12 113.55 112.46 2pyo h SER 109 Ca 0.04 0.02 0.19 0.00 -0.84 0.00 0.00 61.79 61.19 2pyo h SER 109 Cb 0.99 0.23 -0.12 0.00 0.14 0.00 0.00 62.40 63.65 2pyo h SER 109 CO 0.09 -0.58 0.34 -0.33 -1.14 0.00 0.00 176.83 175.21 2pyo h GLU 110 N -1.19 0.39 0.73 3.45 4.39 -0.74 0.28 114.58 121.89 2pyo h GLU 110 Ca -0.11 -0.02 -0.04 0.00 0.34 0.00 0.00 59.36 59.53 2pyo h GLU 110 Cb 0.83 -0.09 0.01 0.00 -0.10 0.00 0.00 28.75 29.40 2pyo h GLU 110 CO 0.18 0.26 -0.35 0.78 -1.16 0.00 0.00 179.01 178.72 2pyo h GLY 111 N 0.40 -1.02 0.62 -3.84 0.00 -0.63 -1.88 103.07 96.73 2pyo h GLY 111 Ca 0.50 0.38 0.08 0.00 0.00 0.00 0.00 47.33 48.29 2pyo h GLY 111 CO -0.50 -0.37 0.53 -0.84 0.00 0.00 0.00 176.54 175.36 2pyo h THR 112 N -1.11 0.98 -0.70 4.70 2.02 -0.17 -1.98 112.91 116.66 2pyo h THR 112 Ca -0.10 -0.32 0.02 0.00 0.77 0.00 0.00 66.41 66.79 2pyo h THR 112 Cb 0.77 -0.02 -0.04 0.00 -1.74 0.00 0.00 68.15 67.12 2pyo h THR 112 CO 0.16 0.17 0.45 0.50 0.37 0.00 0.00 175.52 177.17 2pyo h LYS 113 N 0.92 0.86 0.00 6.66 3.64 -0.40 -1.32 116.57 126.94 2pyo h LYS 113 Ca 0.40 -0.05 -0.11 0.00 -1.27 0.00 0.00 60.65 59.62 2pyo h LYS 113 Cb 0.28 -0.19 -0.02 0.00 -0.41 0.00 0.00 32.23 31.89 2pyo h LYS 113 CO -0.21 0.57 -0.51 0.00 -2.27 0.00 0.00 179.45 177.03 2pyo h ALA 114 N 1.29 0.95 0.07 5.00 0.00 -0.65 -0.89 119.26 125.02 2pyo h ALA 114 Ca 0.28 -0.47 -0.29 0.00 0.00 0.00 0.00 54.91 54.43 2pyo h ALA 114 Cb -0.02 -0.08 0.03 0.00 0.00 0.00 0.00 17.79 17.72 2pyo h ALA 114 CO -0.09 0.64 -1.16 0.28 0.00 0.00 0.00 179.25 178.92 2pyo h VAL 115 N 0.00 1.28 0.00 0.00 2.07 -1.07 -2.08 116.25 116.45 2pyo h VAL 115 Ca -0.01 -2.36 -0.00 0.00 0.82 0.00 0.00 66.70 65.15 2pyo h VAL 115 Cb 1.04 2.55 0.00 0.00 -1.52 0.00 0.00 31.29 33.36 2pyo h VAL 115 CO 0.07 0.72 -0.00 0.74 0.02 0.00 0.00 177.57 179.12 2pyo h THR 116 N 0.33 1.26 -0.19 2.57 2.02 -1.18 0.97 112.91 118.69 2pyo h THR 116 Ca -0.16 -0.78 0.05 0.00 0.77 0.00 0.00 66.41 66.29 2pyo h THR 116 Cb 1.82 1.79 -0.06 0.00 -1.74 0.00 0.00 68.15 69.96 2pyo h THR 116 CO 0.22 0.20 -0.21 0.50 0.37 0.00 0.00 175.52 176.61 2pyo h LYS 117 N -0.34 -0.23 -0.79 6.66 1.63 -1.24 -1.14 116.57 121.13 2pyo h LYS 117 Ca -0.00 0.02 0.12 0.00 -0.85 0.00 0.00 60.65 59.93 2pyo h LYS 117 Cb 0.33 0.05 -0.06 0.00 -0.60 0.00 0.00 32.23 31.96 2pyo h LYS 117 CO 0.00 -0.15 0.52 -0.92 -3.45 0.00 0.00 179.45 175.44 2pyo h TYR 118 N -0.24 0.70 -0.17 1.91 3.20 -1.22 -2.81 116.97 118.35 2pyo h TYR 118 Ca 0.12 0.02 -0.07 0.00 3.14 0.00 0.00 58.73 61.94 2pyo h TYR 118 Cb 0.42 -0.22 -0.00 0.00 1.54 0.00 0.00 36.73 38.46 2pyo h TYR 118 CO -0.35 0.30 -0.16 1.15 -1.64 0.00 0.00 178.16 177.46 2pyo h THR 119 N 0.63 1.34 0.00 1.81 2.02 0.42 -3.14 112.91 115.98 2pyo h THR 119 Ca 0.38 -1.32 0.00 0.00 0.77 0.00 0.00 66.41 66.24 2pyo h THR 119 Cb 0.59 1.83 0.00 0.00 -1.74 0.00 0.00 68.15 68.83 2pyo h THR 119 CO -0.14 0.39 0.00 -1.54 0.37 0.00 0.00 175.52 174.60 2pyo n SER 120 N -4.52 2.24 -3.64 4.18 3.41 -0.80 -4.78 113.62 109.71 2pyo n SER 120 Ca -0.06 -1.52 -0.16 0.00 -0.26 0.00 0.00 58.87 56.87 2pyo n SER 120 Cb 0.37 -0.46 -0.08 0.00 -0.26 0.00 0.00 64.21 63.78 2pyo n SER 120 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 2pyo s SER 121 N 1.85 1.01 0.00 4.04 0.01 -1.19 -5.06 113.70 114.36 2pyo s SER 121 Ca 0.00 -1.57 0.00 0.00 1.31 0.00 0.00 55.95 55.69 2pyo s SER 121 Cb 0.00 0.51 0.00 0.00 0.21 0.00 0.00 66.02 66.74 2pyo s SER 121 CO 0.00 -1.02 0.00 1.17 0.41 0.00 0.00 173.24 173.80