#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rbc n SER 22 N 0.00 -0.32 -4.49 6.43 7.64 -1.26 -4.96 113.62 116.66 1rbc n SER 22 Ca 0.00 -1.16 -0.43 0.00 1.01 0.00 0.00 58.87 58.29 1rbc n SER 22 Cb 0.00 0.51 -0.07 0.00 -1.01 0.00 0.00 64.21 63.65 1rbc n SER 22 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1rbc s SER 23 N -1.47 6.27 -0.23 6.43 0.01 -1.26 -3.98 113.70 119.47 1rbc s SER 23 Ca 0.04 -0.60 -0.29 0.00 1.31 0.00 0.00 55.95 56.42 1rbc s SER 23 Cb -0.00 -2.30 0.16 0.00 0.21 0.00 0.00 66.02 64.08 1rbc s SER 23 CO 0.01 -0.82 1.18 0.54 0.41 0.00 0.00 173.24 174.56 1rbc s ASN 24 N 2.28 -0.22 0.19 2.44 4.22 -1.26 -5.04 114.94 117.55 1rbc s ASN 24 Ca 0.19 0.28 -0.14 0.00 -2.14 0.00 0.00 52.86 51.05 1rbc s ASN 24 Cb -0.16 0.23 0.19 0.00 1.28 0.00 0.00 41.25 42.79 1rbc s ASN 24 CO 0.16 -0.17 1.68 0.22 -2.04 0.00 0.00 177.10 176.94 1rbc h TYR 25 N 2.58 -0.07 -0.28 1.54 3.20 -1.98 -1.12 116.97 120.84 1rbc h TYR 25 Ca -0.16 0.04 -0.01 0.00 3.14 0.00 0.00 58.73 61.74 1rbc h TYR 25 Cb 1.18 0.11 -0.01 0.00 1.54 0.00 0.00 36.73 39.54 1rbc h TYR 25 CO 0.25 -0.13 0.14 0.00 -1.64 0.00 0.00 178.16 176.78 1rbc h ASN 27 N 0.33 1.10 0.23 0.00 -0.26 -1.75 0.24 115.58 115.46 1rbc h ASN 27 Ca 0.10 -0.06 -0.01 0.00 -0.56 0.00 0.00 56.30 55.76 1rbc h ASN 27 Cb 0.09 -0.28 0.00 0.00 -1.06 0.00 0.00 38.32 37.07 1rbc h ASN 27 CO -0.01 0.84 -0.11 1.56 -1.06 0.00 0.00 177.43 178.65 1rbc h GLN 28 N 1.27 -0.29 -0.14 0.81 4.20 -0.74 -2.89 115.11 117.32 1rbc h GLN 28 Ca 0.33 0.02 -0.13 0.00 0.06 0.00 0.00 58.65 58.93 1rbc h GLN 28 Cb -0.07 0.07 -0.01 0.00 0.30 0.00 0.00 27.48 27.77 1rbc h GLN 28 CO -0.06 0.02 -0.48 0.52 -0.67 0.00 0.00 178.83 178.16 1rbc h MET 29 N -0.63 0.37 -0.34 1.46 2.86 -0.28 -0.39 114.93 117.97 1rbc h MET 29 Ca -0.03 -0.21 -0.06 0.00 -2.06 0.00 0.00 59.70 57.34 1rbc h MET 29 Cb 0.45 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.11 1rbc h MET 29 CO 0.05 0.77 -0.05 0.52 1.06 0.00 0.00 176.91 179.27 1rbc h MET 30 N 0.30 0.56 0.24 1.72 2.86 -1.05 -0.17 114.93 119.39 1rbc h MET 30 Ca 0.02 -0.14 -0.01 0.00 -2.06 0.00 0.00 59.70 57.50 1rbc h MET 30 Cb 0.96 -0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.55 1rbc h MET 30 CO 0.08 0.62 -0.12 -0.22 1.06 0.00 0.00 176.91 178.33 1rbc h LYS 31 N 0.53 -0.31 -0.99 1.72 1.63 -1.24 0.50 116.57 118.41 1rbc h LYS 31 Ca 0.11 0.02 0.15 0.00 -0.85 0.00 0.00 60.65 60.08 1rbc h LYS 31 Cb 0.41 0.07 -0.09 0.00 -0.60 0.00 0.00 32.23 32.02 1rbc h LYS 31 CO 0.02 0.01 0.61 0.66 -3.45 0.00 0.00 179.45 177.30 1rbc h SER 32 N -0.97 0.85 -0.17 4.20 4.64 -0.96 0.48 113.55 121.61 1rbc h SER 32 Ca -0.03 0.07 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 1rbc h SER 32 Cb 0.46 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.46 1rbc h SER 32 CO 0.05 0.39 0.00 0.54 -0.87 0.00 0.00 176.83 176.94 1rbc n ARG 33 N -4.69 1.86 -2.98 4.77 5.12 -0.09 -4.88 116.66 115.77 1rbc n ARG 33 Ca 0.20 -0.82 -0.18 0.00 -1.93 0.00 0.00 57.85 55.13 1rbc n ARG 33 Cb 0.44 -1.52 0.04 0.00 -1.16 0.00 0.00 32.46 30.26 1rbc n ARG 33 CO 0.00 0.00 0.00 -1.71 -1.93 0.00 0.00 177.63 173.99 1rbc n ASN 34 N 0.14 -5.20 -0.08 0.55 4.05 0.16 -4.91 115.26 109.98 1rbc n ASN 34 Ca 0.07 -0.27 -0.05 0.00 0.45 0.00 0.00 54.58 54.78 1rbc n ASN 34 Cb 0.39 -3.99 -0.16 0.00 1.23 0.00 0.00 39.78 37.26 1rbc n ASN 34 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 177.26 174.39 1rbc n LEU 35 N -3.40 0.00 -0.29 1.20 4.32 0.12 -4.56 117.00 114.39 1rbc n LEU 35 Ca -0.06 0.00 0.08 0.00 -0.02 0.00 0.00 56.01 56.00 1rbc n LEU 35 Cb 0.58 0.38 0.14 0.00 -1.62 0.00 0.00 43.42 42.90 1rbc n LEU 35 CO 0.40 0.38 0.47 0.35 -1.22 0.00 0.00 177.39 177.77 1rbc n THR 36 N -2.62 1.74 0.10 -5.08 -2.24 -0.87 -4.31 114.28 100.99 1rbc n THR 36 Ca -0.26 -2.27 -0.04 0.00 -2.27 0.00 0.00 64.05 59.21 1rbc n THR 36 Cb 1.01 -0.13 0.04 0.00 -2.10 0.00 0.00 70.33 69.15 1rbc n THR 36 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1rbc h LYS 37 N 0.28 0.00 0.00 -0.78 1.57 -1.81 -3.37 116.57 112.46 1rbc h LYS 37 Ca -0.01 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1rbc h LYS 37 Cb 1.07 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.38 1rbc h LYS 37 CO 0.00 0.78 -0.09 -0.40 -0.57 0.00 0.00 179.45 179.18 1rbc n ASP 38 N -3.60 1.28 -3.65 0.86 5.68 -1.26 -5.07 116.55 110.80 1rbc n ASP 38 Ca -0.01 -2.04 0.01 0.00 -0.50 0.00 0.00 54.79 52.24 1rbc n ASP 38 Cb 0.76 -0.14 -0.01 0.00 -1.14 0.00 0.00 41.12 40.59 1rbc n ASP 38 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1rbc s ARG 39 N -1.07 0.56 -0.22 0.11 1.70 -1.26 -5.13 118.95 113.65 1rbc s ARG 39 Ca 0.08 -0.31 -0.06 0.00 -0.47 0.00 0.00 55.73 54.97 1rbc s ARG 39 Cb 0.07 0.19 -0.03 0.00 -0.57 0.00 0.00 34.95 34.61 1rbc s ARG 39 CO 0.01 -0.26 0.04 0.00 -1.08 0.00 0.00 175.30 174.01 1rbc s LYS 41 N 1.18 4.31 0.13 0.00 2.20 -1.26 -5.00 119.74 121.29 1rbc s LYS 41 Ca 0.04 0.56 -0.18 0.00 -0.36 0.00 0.00 55.97 56.03 1rbc s LYS 41 Cb -0.14 -3.40 -0.03 0.00 -1.51 0.00 0.00 37.83 32.75 1rbc s LYS 41 CO 0.02 0.25 1.78 -1.35 -0.36 0.00 0.00 175.35 175.69 1rbc h PRO 42 N 6.28 0.30 -3.81 4.03 0.11 -1.98 -3.43 132.00 133.50 1rbc h PRO 42 Ca -0.43 -0.02 -0.16 0.00 0.11 0.00 0.00 66.00 65.50 1rbc h PRO 42 Cb 1.19 -0.07 -0.21 0.00 0.11 0.00 0.00 31.00 32.03 1rbc h PRO 42 CO 0.73 0.20 -0.62 0.14 -0.21 0.00 0.00 178.00 178.24 1rbc s VAL 43 N -6.17 0.10 -0.21 3.15 -7.23 -1.26 -0.52 120.40 108.26 1rbc s VAL 43 Ca -0.13 -0.85 -0.21 0.00 -1.81 0.00 0.00 61.98 58.97 1rbc s VAL 43 Cb 0.09 -0.37 0.06 0.00 0.56 0.00 0.00 36.38 36.73 1rbc s VAL 43 CO 0.70 -0.47 0.60 0.21 -0.31 0.00 0.00 175.10 175.83 1rbc s ASN 44 N -1.49 -0.62 -0.10 4.85 2.47 -0.52 -5.00 114.94 114.53 1rbc s ASN 44 Ca -0.15 1.16 -0.02 0.00 0.42 0.00 0.00 52.86 54.27 1rbc s ASN 44 Cb -0.09 1.17 -0.03 0.00 -1.45 0.00 0.00 41.25 40.85 1rbc s ASN 44 CO -0.00 -0.24 -0.02 -0.89 -3.72 0.00 0.00 177.10 172.22 1rbc s THR 45 N 0.19 4.09 -0.10 -5.21 2.01 -1.26 -1.13 115.64 114.24 1rbc s THR 45 Ca -0.01 -0.32 -0.01 0.00 0.31 0.00 0.00 61.69 61.67 1rbc s THR 45 Cb -0.04 -2.73 -0.03 0.00 0.01 0.00 0.00 72.50 69.71 1rbc s THR 45 CO 0.01 0.57 -0.06 -0.36 -0.69 0.00 0.00 174.62 174.09 1rbc s PHE 46 N -0.54 2.95 -0.17 4.92 0.08 -0.44 -4.98 117.98 119.80 1rbc s PHE 46 Ca 0.09 -0.12 -0.05 0.00 0.12 0.00 0.00 56.93 56.97 1rbc s PHE 46 Cb -0.12 -1.79 -0.03 0.00 -0.57 0.00 0.00 43.02 40.51 1rbc s PHE 46 CO 0.02 0.19 -0.01 0.08 -0.10 0.00 0.00 175.22 175.40 1rbc s VAL 47 N -0.40 4.08 -0.95 -0.44 1.01 -1.26 -1.07 120.40 121.36 1rbc s VAL 47 Ca 0.06 -0.28 -0.01 0.00 0.00 0.00 0.00 61.98 61.74 1rbc s VAL 47 Cb -0.12 -2.81 0.29 0.00 0.00 0.00 0.00 36.38 33.74 1rbc s VAL 47 CO 0.02 0.47 1.29 1.41 0.00 0.00 0.00 175.10 178.29 1rbc n HIS 48 N 3.75 2.64 -4.10 5.22 -0.00 0.44 -4.94 115.22 118.23 1rbc n HIS 48 Ca -0.17 -3.02 -0.09 0.00 -0.00 0.00 0.00 57.72 54.44 1rbc n HIS 48 Cb 0.52 -1.05 -0.09 0.00 -0.00 0.00 0.00 29.99 29.37 1rbc n HIS 48 CO 0.00 0.00 0.00 -1.21 -0.00 0.00 0.00 176.34 175.13 1rbc s GLU 49 N -2.76 0.95 0.45 -0.41 0.41 -1.26 -4.51 118.70 111.56 1rbc s GLU 49 Ca 0.34 -1.35 -0.24 0.00 -0.41 0.00 0.00 54.97 53.30 1rbc s GLU 49 Cb 0.08 0.27 -0.08 0.00 -1.78 0.00 0.00 34.13 32.63 1rbc s GLU 49 CO 0.07 -0.29 1.22 -1.54 -0.49 0.00 0.00 175.26 174.23 1rbc s SER 50 N -3.02 6.16 0.27 -0.19 1.04 -1.26 -4.86 113.70 111.84 1rbc s SER 50 Ca 0.21 2.44 -0.00 0.00 0.48 0.00 0.00 55.95 59.07 1rbc s SER 50 Cb 0.07 -2.62 0.56 0.00 0.10 0.00 0.00 66.02 64.12 1rbc s SER 50 CO 0.00 -0.93 1.77 -0.07 0.98 0.00 0.00 173.24 174.99 1rbc h LEU 51 N 2.22 0.58 -1.05 2.42 3.38 -1.99 -2.05 115.31 118.83 1rbc h LEU 51 Ca -0.49 0.09 -0.10 0.00 0.09 0.00 0.00 57.88 57.47 1rbc h LEU 51 Cb 1.25 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 1rbc h LEU 51 CO 0.61 0.25 -0.47 0.00 0.09 0.00 0.00 178.44 178.91 1rbc h ALA 52 N 1.57 1.20 -0.10 1.53 0.00 -1.98 0.14 119.26 121.62 1rbc h ALA 52 Ca 0.48 -0.43 -0.14 0.00 0.00 0.00 0.00 54.91 54.82 1rbc h ALA 52 Cb 0.67 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 1rbc h ALA 52 CO -0.36 0.59 -0.55 -0.44 0.00 0.00 0.00 179.25 178.49 1rbc h ASP 53 N 0.00 0.33 -0.38 0.00 3.32 -1.77 0.85 116.42 118.77 1rbc h ASP 53 Ca -0.00 -0.17 -0.13 0.00 0.02 0.00 0.00 57.03 56.74 1rbc h ASP 53 Cb 0.85 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 40.29 1rbc h ASP 53 CO 0.06 0.81 -0.27 0.58 -1.72 0.00 0.00 179.24 178.71 1rbc h VAL 54 N 0.23 1.28 0.00 -1.35 2.07 -0.81 -3.15 116.25 114.51 1rbc h VAL 54 Ca 0.00 -1.43 -0.05 0.00 0.82 0.00 0.00 66.70 66.04 1rbc h VAL 54 Cb 1.04 1.36 -0.01 0.00 -1.52 0.00 0.00 31.29 32.17 1rbc h VAL 54 CO 0.09 0.47 -0.25 1.56 0.02 0.00 0.00 177.57 179.46 1rbc h GLN 55 N 0.65 0.00 -0.00 1.57 4.20 -0.67 -2.37 115.11 118.48 1rbc h GLN 55 Ca 0.07 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.78 1rbc h GLN 55 Cb 0.84 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.62 1rbc h GLN 55 CO 0.07 0.25 0.01 0.00 -0.67 0.00 0.00 178.83 178.50 1rbc h ALA 56 N 1.75 1.20 0.00 3.87 0.00 -0.79 -2.85 119.26 122.44 1rbc h ALA 56 Ca -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.89 1rbc h ALA 56 Cb 0.46 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 1rbc h ALA 56 CO 0.03 -0.02 -0.10 0.28 0.00 0.00 0.00 179.25 179.45 1rbc h VAL 57 N 0.00 0.75 0.00 0.00 2.07 -1.51 -2.54 116.25 115.02 1rbc h VAL 57 Ca 0.00 -0.39 0.00 0.00 0.82 0.00 0.00 66.70 67.13 1rbc h VAL 57 Cb 0.03 1.23 0.00 0.00 -1.52 0.00 0.00 31.29 31.03 1rbc h VAL 57 CO -0.00 0.10 0.00 0.00 0.02 0.00 0.00 177.57 177.69 1rbc n SER 59 N -1.36 2.14 0.00 0.00 3.41 -0.96 -4.99 113.62 111.87 1rbc n SER 59 Ca 0.03 -3.16 0.00 0.00 -0.26 0.00 0.00 58.87 55.48 1rbc n SER 59 Cb 0.06 -0.43 0.00 0.00 -0.26 0.00 0.00 64.21 63.58 1rbc n SER 59 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1rbc n GLN 60 N -1.31 1.10 -2.49 4.33 6.02 0.30 -4.98 117.38 120.35 1rbc n GLN 60 Ca 0.16 0.00 -0.43 0.00 -0.01 0.00 0.00 57.00 56.72 1rbc n GLN 60 Cb 0.65 0.00 -0.02 0.00 1.02 0.00 0.00 30.24 31.89 1rbc n GLN 60 CO 0.00 0.00 0.00 0.21 -1.01 0.00 0.00 177.06 176.26 1rbc s LYS 61 N 3.89 3.78 0.08 -1.09 2.47 -1.02 -4.83 119.74 123.01 1rbc s LYS 61 Ca 0.00 0.92 -0.31 0.00 -1.56 0.00 0.00 55.97 55.02 1rbc s LYS 61 Cb 0.00 -3.91 -0.07 0.00 -1.46 0.00 0.00 37.83 32.39 1rbc s LYS 61 CO 0.00 -1.30 1.37 1.21 0.16 0.00 0.00 175.35 176.79 1rbc s ASN 62 N 2.87 6.86 0.16 1.43 3.04 -1.26 -0.30 114.94 127.74 1rbc s ASN 62 Ca 0.54 2.24 -0.00 0.00 0.04 0.00 0.00 52.86 55.68 1rbc s ASN 62 Cb -0.12 -2.58 -0.04 0.00 -1.54 0.00 0.00 41.25 36.97 1rbc s ASN 62 CO 0.28 -0.64 0.06 0.68 -3.04 0.00 0.00 177.10 174.43 1rbc s VAL 63 N 1.37 0.25 0.42 -5.21 -7.23 -0.50 -4.93 120.40 104.57 1rbc s VAL 63 Ca 0.64 -1.95 -0.22 0.00 -1.81 0.00 0.00 61.98 58.64 1rbc s VAL 63 Cb -0.35 -2.19 -0.10 0.00 0.56 0.00 0.00 36.38 34.30 1rbc s VAL 63 CO 0.29 -0.35 0.98 0.00 -0.31 0.00 0.00 175.10 175.72 1rbc s ALA 64 N -3.95 3.04 0.53 1.32 0.00 -1.26 -3.15 121.76 118.29 1rbc s ALA 64 Ca 0.28 0.50 -0.05 0.00 0.00 0.00 0.00 51.96 52.69 1rbc s ALA 64 Cb 0.07 -3.19 -0.01 0.00 0.00 0.00 0.00 23.12 19.99 1rbc s ALA 64 CO 0.05 0.01 0.83 0.00 0.00 0.00 0.00 175.76 176.65 1rbc h LYS 66 N 0.05 0.06 -0.41 0.00 1.57 -1.91 0.30 116.57 116.22 1rbc h LYS 66 Ca -0.46 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 1rbc h LYS 66 Cb 1.23 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.53 1rbc h LYS 66 CO 0.61 0.04 0.00 0.27 -0.57 0.00 0.00 179.45 179.80 1rbc n ASN 67 N -4.47 1.90 0.00 0.86 6.94 -1.26 -4.92 115.26 114.31 1rbc n ASN 67 Ca 0.38 -2.08 0.00 0.00 -0.02 0.00 0.00 54.58 52.86 1rbc n ASN 67 Cb 1.55 -0.28 0.00 0.00 -2.36 0.00 0.00 39.78 38.69 1rbc n ASN 67 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1rbc n GLY 68 N 0.83 2.68 3.75 4.83 0.00 0.10 -5.00 105.19 112.38 1rbc n GLY 68 Ca 0.10 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.76 1rbc n GLY 68 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1rbc s GLN 69 N -0.03 2.95 -0.42 1.61 -0.21 -1.26 -4.40 119.66 117.90 1rbc s GLN 69 Ca 0.00 1.96 0.05 0.00 0.02 0.00 0.00 55.36 57.39 1rbc s GLN 69 Cb 0.00 -2.00 0.54 0.00 1.00 0.00 0.00 33.01 32.55 1rbc s GLN 69 CO 0.00 -1.26 1.68 0.25 -2.12 0.00 0.00 175.29 173.84 1rbc n THR 70 N -1.49 2.97 -1.48 -0.19 -2.24 -1.26 0.64 114.28 111.23 1rbc n THR 70 Ca 0.13 -2.75 -0.25 0.00 -2.27 0.00 0.00 64.05 58.91 1rbc n THR 70 Cb 0.48 -0.64 0.11 0.00 -2.10 0.00 0.00 70.33 68.18 1rbc n THR 70 CO 0.00 0.00 0.00 -0.46 -0.57 0.00 0.00 175.07 174.04 1rbc n ASN 71 N -1.04 5.45 -4.72 3.42 6.94 -1.26 -4.73 115.26 119.32 1rbc n ASN 71 Ca 0.48 -3.75 -0.29 0.00 -0.02 0.00 0.00 54.58 51.01 1rbc n ASN 71 Cb 1.13 -0.76 -0.07 0.00 -2.36 0.00 0.00 39.78 37.72 1rbc n ASN 71 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1rbc s TYR 73 N -1.50 0.01 -0.11 0.00 1.51 0.14 -1.41 117.35 115.99 1rbc s TYR 73 Ca 0.28 -0.02 -0.00 0.00 -1.01 0.00 0.00 57.07 56.31 1rbc s TYR 73 Cb -0.11 -0.01 -0.02 0.00 -0.11 0.00 0.00 41.96 41.70 1rbc s TYR 73 CO 0.20 -0.02 -0.09 -1.14 -1.11 0.00 0.00 175.55 173.38 1rbc s GLN 74 N -0.14 3.21 0.39 -0.62 0.74 0.59 -1.44 119.66 122.39 1rbc s GLN 74 Ca -0.02 -0.61 -0.27 0.00 0.05 0.00 0.00 55.36 54.52 1rbc s GLN 74 Cb -0.01 -2.67 -0.09 0.00 1.10 0.00 0.00 33.01 31.34 1rbc s GLN 74 CO -0.00 0.37 1.27 -1.54 -0.55 0.00 0.00 175.29 174.84 1rbc s SER 75 N -0.04 6.48 0.22 6.67 1.04 -0.51 -2.44 113.70 125.12 1rbc s SER 75 Ca -0.01 2.59 -0.07 0.00 0.48 0.00 0.00 55.95 58.94 1rbc s SER 75 Cb -0.14 -2.64 0.18 0.00 0.10 0.00 0.00 66.02 63.53 1rbc s SER 75 CO 0.03 -0.73 1.75 1.88 0.98 0.00 0.00 173.24 177.15 1rbc h TYR 76 N 2.85 1.13 -1.71 5.02 0.05 -1.96 -3.44 116.97 118.91 1rbc h TYR 76 Ca -0.49 -0.12 -0.54 0.00 0.05 0.00 0.00 58.73 57.62 1rbc h TYR 76 Cb 1.24 -0.32 -0.07 0.00 1.01 0.00 0.00 36.73 38.58 1rbc h TYR 76 CO 0.54 0.91 -0.49 0.45 -1.05 0.00 0.00 178.16 178.52 1rbc s SER 77 N -6.48 4.65 0.52 3.88 0.15 -1.26 -5.08 113.70 110.08 1rbc s SER 77 Ca -0.12 -0.89 -0.15 0.00 0.70 0.00 0.00 55.95 55.50 1rbc s SER 77 Cb 0.15 -0.61 -0.07 0.00 -1.71 0.00 0.00 66.02 63.78 1rbc s SER 77 CO 0.84 -0.45 0.97 0.42 1.20 0.00 0.00 173.24 176.21 1rbc s THR 78 N -2.50 4.58 0.09 6.45 -4.23 -1.26 -4.45 115.64 114.32 1rbc s THR 78 Ca 0.41 1.12 0.06 0.00 -1.18 0.00 0.00 61.69 62.10 1rbc s THR 78 Cb -0.00 -3.74 -0.03 0.00 1.34 0.00 0.00 72.50 70.07 1rbc s THR 78 CO 0.24 -0.73 -0.16 -0.04 -0.54 0.00 0.00 174.62 173.39 1rbc s MET 79 N -4.18 0.95 -0.08 3.99 -1.94 0.80 -4.81 119.30 114.02 1rbc s MET 79 Ca 0.58 -1.08 -0.30 0.00 -1.71 0.00 0.00 55.69 53.18 1rbc s MET 79 Cb -0.10 -0.98 -0.04 0.00 2.01 0.00 0.00 34.83 35.73 1rbc s MET 79 CO 0.34 0.21 1.39 0.45 -0.01 0.00 0.00 175.02 177.40 1rbc s SER 80 N -1.99 6.86 0.09 3.03 0.15 -1.26 -0.96 113.70 119.62 1rbc s SER 80 Ca 0.03 1.96 0.03 0.00 0.70 0.00 0.00 55.95 58.67 1rbc s SER 80 Cb -0.09 -2.55 -0.04 0.00 -1.71 0.00 0.00 66.02 61.64 1rbc s SER 80 CO 0.03 -0.77 -0.08 0.27 1.20 0.00 0.00 173.24 173.89 1rbc s ILE 81 N 3.17 0.79 -0.15 6.45 -4.36 0.68 -0.42 121.20 127.36 1rbc s ILE 81 Ca 0.62 -1.71 0.01 0.00 -0.26 0.00 0.00 60.65 59.31 1rbc s ILE 81 Cb -0.28 -1.41 0.02 0.00 1.25 0.00 0.00 42.46 42.04 1rbc s ILE 81 CO 0.22 -0.67 -0.18 -0.89 0.24 0.00 0.00 174.94 173.66 1rbc s THR 82 N -2.83 1.82 -0.02 8.37 2.01 -0.23 -1.44 115.64 123.31 1rbc s THR 82 Ca 0.06 -0.80 -0.22 0.00 0.31 0.00 0.00 61.69 61.04 1rbc s THR 82 Cb -0.00 -1.66 -0.05 0.00 0.01 0.00 0.00 72.50 70.80 1rbc s THR 82 CO -0.02 0.50 0.65 -1.81 -0.69 0.00 0.00 174.62 173.26 1rbc s ASP 83 N 1.26 7.00 -0.18 3.53 1.01 0.83 -1.33 116.67 128.80 1rbc s ASP 83 Ca 0.02 1.20 -0.00 0.00 0.71 0.00 0.00 52.55 54.48 1rbc s ASP 83 Cb -0.14 -2.39 0.00 0.00 1.01 0.00 0.00 42.92 41.41 1rbc s ASP 83 CO -0.09 0.01 -0.14 0.00 0.21 0.00 0.00 175.17 175.15 1rbc s ARG 85 N 1.15 0.74 0.27 0.00 6.06 -0.44 -1.44 118.95 125.29 1rbc s ARG 85 Ca 0.01 -0.07 -0.31 0.00 -2.50 0.00 0.00 55.73 52.86 1rbc s ARG 85 Cb -0.14 -0.79 -0.12 0.00 0.06 0.00 0.00 34.95 33.96 1rbc s ARG 85 CO -0.05 -0.09 1.55 0.39 -2.50 0.00 0.00 175.30 174.60 1rbc n GLU 86 N 4.08 2.52 -1.31 5.12 1.02 0.32 0.44 120.64 132.84 1rbc n GLU 86 Ca -0.25 0.90 -0.30 0.00 -0.02 0.00 0.00 57.16 57.49 1rbc n GLU 86 Cb 0.51 -2.65 0.13 0.00 -0.02 0.00 0.00 31.44 29.40 1rbc n GLU 86 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 1rbc s THR 87 N 0.07 2.69 0.47 2.62 -4.23 -0.54 -4.77 115.64 111.94 1rbc s THR 87 Ca 0.66 0.23 0.24 0.00 -1.18 0.00 0.00 61.69 61.63 1rbc s THR 87 Cb -0.54 -2.79 0.27 0.00 1.34 0.00 0.00 72.50 70.78 1rbc s THR 87 CO 0.48 -0.29 2.09 1.23 -0.54 0.00 0.00 174.62 177.58 1rbc h GLY 88 N -1.45 0.00 -1.58 3.99 0.00 -1.94 -2.58 103.07 99.51 1rbc h GLY 88 Ca -0.49 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.84 1rbc h GLY 88 CO 0.56 0.00 0.00 -1.14 0.00 0.00 0.00 176.54 175.96 1rbc n SER 89 N -3.91 2.28 -4.76 0.19 3.41 -1.26 -4.90 113.62 104.67 1rbc n SER 89 Ca -0.02 -2.19 -0.38 0.00 -0.26 0.00 0.00 58.87 56.02 1rbc n SER 89 Cb 0.20 -0.39 -0.06 0.00 -0.26 0.00 0.00 64.21 63.70 1rbc n SER 89 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1rbc s SER 90 N -0.65 6.66 -0.08 4.04 0.15 -0.97 -4.89 113.70 117.94 1rbc s SER 90 Ca 0.21 0.78 -0.04 0.00 0.70 0.00 0.00 55.95 57.60 1rbc s SER 90 Cb 0.14 -2.25 0.04 0.00 -1.71 0.00 0.00 66.02 62.24 1rbc s SER 90 CO 0.10 0.13 0.18 -0.75 1.20 0.00 0.00 173.24 174.10 1rbc s LYS 91 N 0.04 0.14 0.28 5.44 2.20 -1.22 -4.94 119.74 121.68 1rbc s LYS 91 Ca 0.23 0.42 -0.30 0.00 -0.36 0.00 0.00 55.97 55.96 1rbc s LYS 91 Cb -0.15 -0.14 -0.13 0.00 -1.51 0.00 0.00 37.83 35.90 1rbc s LYS 91 CO 0.09 -0.16 1.33 0.98 -0.36 0.00 0.00 175.35 177.24 1rbc n TYR 92 N 4.14 2.14 0.91 4.03 9.36 -1.26 0.25 117.16 136.73 1rbc n TYR 92 Ca -0.25 0.50 0.13 0.00 3.32 0.00 0.00 57.90 61.59 1rbc n TYR 92 Cb 0.53 -2.43 0.56 0.00 -0.63 0.00 0.00 39.34 37.37 1rbc n TYR 92 CO 0.00 0.00 0.00 -0.35 0.22 0.00 0.00 176.86 176.73 1rbc n PRO 93 N 1.38 0.01 -3.06 2.98 -0.04 -1.26 -4.99 135.00 130.02 1rbc n PRO 93 Ca 0.09 0.05 -0.44 0.00 -0.04 0.00 0.00 63.50 63.16 1rbc n PRO 93 Cb 0.33 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.29 1rbc n PRO 93 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 1rbc n ASN 94 N -1.50 5.64 -4.76 3.54 4.13 0.14 -4.82 115.26 117.63 1rbc n ASN 94 Ca 0.06 -3.13 -0.39 0.00 1.68 0.00 0.00 54.58 52.81 1rbc n ASN 94 Cb 0.31 -1.40 0.01 0.00 -1.54 0.00 0.00 39.78 37.15 1rbc n ASN 94 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1rbc s ALA 96 N -1.33 0.17 -0.02 0.00 0.00 -1.26 0.23 121.76 119.54 1rbc s ALA 96 Ca 0.63 0.00 0.05 0.00 0.00 0.00 0.00 51.96 52.64 1rbc s ALA 96 Cb -0.37 -0.10 -0.01 0.00 0.00 0.00 0.00 23.12 22.64 1rbc s ALA 96 CO 0.46 0.01 -0.16 0.71 0.00 0.00 0.00 175.76 176.77 1rbc s TYR 97 N 0.24 1.52 0.00 0.00 2.02 -1.26 -1.47 117.35 118.39 1rbc s TYR 97 Ca -0.02 -0.33 -0.22 0.00 -0.37 0.00 0.00 57.07 56.13 1rbc s TYR 97 Cb -0.04 -0.99 -0.05 0.00 -0.40 0.00 0.00 41.96 40.47 1rbc s TYR 97 CO -0.01 -0.07 0.64 0.21 -1.57 0.00 0.00 175.55 174.76 1rbc s LYS 98 N -0.25 4.37 -0.25 -0.62 2.20 0.17 -4.84 119.74 120.53 1rbc s LYS 98 Ca 0.03 0.82 -0.09 0.00 -0.36 0.00 0.00 55.97 56.38 1rbc s LYS 98 Cb -0.08 -3.36 -0.04 0.00 -1.51 0.00 0.00 37.83 32.84 1rbc s LYS 98 CO 0.00 0.32 0.12 0.99 -0.36 0.00 0.00 175.35 176.43 1rbc s THR 99 N -0.08 4.89 -0.12 3.43 2.01 -1.26 -1.32 115.64 123.18 1rbc s THR 99 Ca 0.33 0.02 -0.01 0.00 0.31 0.00 0.00 61.69 62.35 1rbc s THR 99 Cb -0.19 -3.29 0.03 0.00 0.01 0.00 0.00 72.50 69.06 1rbc s THR 99 CO 0.19 0.33 -0.05 -0.89 -0.69 0.00 0.00 174.62 173.50 1rbc s THR 100 N 1.39 0.92 -0.02 -0.82 2.01 -0.45 -4.98 115.64 113.69 1rbc s THR 100 Ca 0.06 -0.32 -0.13 0.00 0.31 0.00 0.00 61.69 61.60 1rbc s THR 100 Cb -0.15 -1.02 -0.05 0.00 0.01 0.00 0.00 72.50 71.28 1rbc s THR 100 CO 0.06 0.26 0.37 -1.58 -0.69 0.00 0.00 174.62 173.04 1rbc s GLN 101 N 1.74 3.84 0.28 4.92 2.00 -1.26 -0.12 119.66 131.06 1rbc s GLN 101 Ca 0.04 0.33 -0.17 0.00 -2.00 0.00 0.00 55.36 53.56 1rbc s GLN 101 Cb -0.13 -3.21 0.01 0.00 0.80 0.00 0.00 33.01 30.48 1rbc s GLN 101 CO -0.08 0.70 0.63 0.00 -0.50 0.00 0.00 175.29 176.04 1rbc s ALA 102 N -1.08 -0.74 -0.20 1.58 0.00 -0.52 -4.99 121.76 115.81 1rbc s ALA 102 Ca 0.23 -0.60 0.01 0.00 0.00 0.00 0.00 51.96 51.59 1rbc s ALA 102 Cb -0.16 0.93 0.04 0.00 0.00 0.00 0.00 23.12 23.93 1rbc s ALA 102 CO 0.12 -0.96 -0.10 -0.80 0.00 0.00 0.00 175.76 174.02 1rbc s ASN 103 N -2.98 3.35 0.07 0.00 0.01 -1.26 -0.23 114.94 113.91 1rbc s ASN 103 Ca 0.16 -0.87 -0.05 0.00 -0.71 0.00 0.00 52.86 51.39 1rbc s ASN 103 Cb -0.04 -1.22 -0.02 0.00 0.41 0.00 0.00 41.25 40.39 1rbc s ASN 103 CO 0.09 -0.15 0.09 -0.54 -1.51 0.00 0.00 177.10 175.08 1rbc s LYS 104 N 1.41 0.75 0.23 -0.60 1.02 -0.14 -4.76 119.74 117.66 1rbc s LYS 104 Ca -0.01 -1.09 -0.30 0.00 0.02 0.00 0.00 55.97 54.59 1rbc s LYS 104 Cb -0.16 0.28 -0.09 0.00 -0.52 0.00 0.00 37.83 37.35 1rbc s LYS 104 CO -0.08 -0.20 1.06 -1.01 -0.92 0.00 0.00 175.35 174.19 1rbc s HIS 105 N -3.89 3.68 0.10 3.18 3.76 -1.26 -0.14 115.29 120.71 1rbc s HIS 105 Ca 0.07 1.72 0.04 0.00 -0.15 0.00 0.00 55.06 56.73 1rbc s HIS 105 Cb 0.06 -3.21 -0.04 0.00 1.11 0.00 0.00 32.58 30.51 1rbc s HIS 105 CO -0.10 -0.32 0.06 0.96 -0.85 0.00 0.00 174.74 174.49 1rbc s ILE 106 N -0.82 4.36 -0.12 0.60 -4.36 -1.26 -0.47 121.20 119.14 1rbc s ILE 106 Ca 0.45 -0.88 0.02 0.00 -0.26 0.00 0.00 60.65 59.99 1rbc s ILE 106 Cb -0.30 -3.11 0.01 0.00 1.25 0.00 0.00 42.46 40.31 1rbc s ILE 106 CO 0.37 0.09 -0.19 -0.63 0.24 0.00 0.00 174.94 174.81 1rbc s ILE 107 N -1.42 1.81 0.09 8.37 1.01 0.08 -1.42 121.20 129.72 1rbc s ILE 107 Ca 0.28 -0.84 0.07 0.00 0.00 0.00 0.00 60.65 60.16 1rbc s ILE 107 Cb -0.12 -1.61 -0.03 0.00 0.01 0.00 0.00 42.46 40.71 1rbc s ILE 107 CO 0.21 0.50 -0.18 0.68 0.00 0.00 0.00 174.94 176.15 1rbc s VAL 108 N 0.77 1.50 -0.09 2.92 -7.23 -0.52 -0.40 120.40 117.35 1rbc s VAL 108 Ca -0.10 -1.48 -0.12 0.00 -1.81 0.00 0.00 61.98 58.48 1rbc s VAL 108 Cb -0.16 -1.40 -0.05 0.00 0.56 0.00 0.00 36.38 35.34 1rbc s VAL 108 CO 0.01 -0.13 0.28 0.00 -0.31 0.00 0.00 175.10 174.94 1rbc s ALA 109 N -1.25 3.73 0.02 1.32 0.00 -0.42 -0.68 121.76 124.48 1rbc s ALA 109 Ca 0.04 -0.43 0.08 0.00 0.00 0.00 0.00 51.96 51.65 1rbc s ALA 109 Cb -0.10 -2.25 -0.03 0.00 0.00 0.00 0.00 23.12 20.75 1rbc s ALA 109 CO 0.04 0.41 -0.25 0.00 0.00 0.00 0.00 175.76 175.96 1rbc s GLU 111 N -1.07 1.20 0.25 0.00 2.02 -0.73 -4.89 118.70 115.47 1rbc s GLU 111 Ca 0.12 -0.87 0.00 0.00 0.02 0.00 0.00 54.97 54.24 1rbc s GLU 111 Cb -0.10 0.47 0.00 0.00 0.10 0.00 0.00 34.13 34.60 1rbc s GLU 111 CO 0.02 -0.48 0.00 0.41 0.02 0.00 0.00 175.26 175.23 1rbc n GLY 112 N -0.26 -2.51 2.75 -1.39 0.00 -1.26 -1.53 105.19 100.98 1rbc n GLY 112 Ca -0.12 -1.83 -0.19 0.00 0.00 0.00 0.00 46.02 43.88 1rbc n GLY 112 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1rbc s ASN 113 N -2.75 1.34 0.48 1.61 3.84 -1.26 -2.75 114.94 115.45 1rbc s ASN 113 Ca 0.00 -0.08 -0.23 0.00 0.21 0.00 0.00 52.86 52.76 1rbc s ASN 113 Cb 0.00 0.19 -0.07 0.00 -0.55 0.00 0.00 41.25 40.82 1rbc s ASN 113 CO 0.00 -0.30 1.31 -2.16 -2.79 0.00 0.00 177.10 173.16 1rbc s PRO 114 N 2.27 3.52 -0.48 0.43 0.04 -1.26 -5.04 135.00 134.48 1rbc s PRO 114 Ca 0.04 2.13 -0.27 0.00 0.04 0.00 0.00 61.00 62.94 1rbc s PRO 114 Cb -0.14 -2.44 -0.03 0.00 0.04 0.00 0.00 34.50 31.93 1rbc s PRO 114 CO -0.09 -0.85 1.96 -0.47 0.04 0.00 0.00 177.00 177.59 1rbc s TYR 115 N -1.34 1.58 0.19 0.56 5.04 -1.11 -4.88 117.35 117.39 1rbc s TYR 115 Ca 0.65 0.86 0.07 0.00 -2.44 0.00 0.00 57.07 56.21 1rbc s TYR 115 Cb -0.37 -4.00 -0.05 0.00 0.35 0.00 0.00 41.96 37.89 1rbc s TYR 115 CO 0.46 -2.65 -0.14 0.14 -1.34 0.00 0.00 175.55 172.02 1rbc s VAL 116 N 8.86 1.60 0.19 3.14 -7.23 -0.58 -4.85 120.40 121.54 1rbc s VAL 116 Ca 0.78 -2.15 -0.32 0.00 -1.81 0.00 0.00 61.98 58.48 1rbc s VAL 116 Cb -0.18 -1.98 -0.12 0.00 0.56 0.00 0.00 36.38 34.67 1rbc s VAL 116 CO 0.27 -0.61 1.73 -2.84 -0.31 0.00 0.00 175.10 173.33 1rbc s PRO 117 N -3.60 4.13 -0.00 4.82 0.02 -1.26 -1.78 135.00 137.32 1rbc s PRO 117 Ca 0.21 2.59 0.02 0.00 0.02 0.00 0.00 61.00 63.83 1rbc s PRO 117 Cb -0.00 -3.15 -0.02 0.00 0.02 0.00 0.00 34.50 31.34 1rbc s PRO 117 CO 0.05 -0.76 0.03 1.33 -0.33 0.00 0.00 177.00 177.33 1rbc n VAL 118 N 4.09 0.00 -3.92 3.83 0.24 -0.26 -4.91 118.33 117.40 1rbc n VAL 118 Ca 0.16 -0.04 -0.10 0.00 -2.04 0.00 0.00 64.34 62.32 1rbc n VAL 118 Cb 0.36 0.41 -0.11 0.00 -1.47 0.00 0.00 33.84 33.03 1rbc n VAL 118 CO 0.00 0.00 0.00 -1.00 -2.14 0.00 0.00 176.83 173.69 1rbc s HIS 119 N -2.11 0.13 -0.20 6.34 3.76 -1.14 -4.99 115.29 117.08 1rbc s HIS 119 Ca -0.01 -0.29 -0.17 0.00 -0.15 0.00 0.00 55.06 54.44 1rbc s HIS 119 Cb 0.01 -0.11 -0.04 0.00 1.11 0.00 0.00 32.58 33.56 1rbc s HIS 119 CO 0.07 -0.23 0.46 0.12 -0.85 0.00 0.00 174.74 174.31 1rbc s PHE 120 N -1.32 3.38 -0.11 1.40 2.19 -1.26 -1.29 117.98 120.97 1rbc s PHE 120 Ca -0.14 0.71 0.20 0.00 0.33 0.00 0.00 56.93 58.02 1rbc s PHE 120 Cb -0.08 -2.60 -0.30 0.00 -1.31 0.00 0.00 43.02 38.73 1rbc s PHE 120 CO 0.00 -0.05 0.29 -3.47 1.83 0.00 0.00 175.22 173.82 1rbc n ASP 121 N 4.60 0.00 0.00 6.13 2.03 0.46 -4.92 116.55 124.85 1rbc n ASP 121 Ca -0.06 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.25 1rbc n ASP 121 Cb 0.51 1.53 0.00 0.00 -0.72 0.00 0.00 41.12 42.44 1rbc n ASP 121 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1rbc n ALA 122 N -2.49 0.00 -2.75 -1.67 0.00 -1.13 -4.91 120.51 107.56 1rbc n ALA 122 Ca -0.17 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.10 1rbc n ALA 122 Cb 0.84 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 20.17 1rbc n ALA 122 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1rbc s SER 123 N 0.00 1.25 0.00 0.00 0.01 -1.26 -0.74 113.70 112.96 1rbc s SER 123 Ca 0.00 -0.48 0.00 0.00 1.31 0.00 0.00 55.95 56.78 1rbc s SER 123 Cb 0.00 -0.04 0.00 0.00 0.21 0.00 0.00 66.02 66.19 1rbc s SER 123 CO 0.00 -0.07 0.00 0.55 0.41 0.00 0.00 173.24 174.13