#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tii n ALA 2 N 0.00 -3.17 -1.59 4.61 0.00 -1.26 -4.95 120.51 114.16 1tii n ALA 2 Ca 0.00 -0.51 -0.32 0.00 0.00 0.00 0.00 53.44 52.62 1tii n ALA 2 Cb 0.00 -1.61 0.04 0.00 0.00 0.00 0.00 19.45 17.88 1tii n ALA 2 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1tii s SER 3 N -1.54 5.48 0.15 0.00 1.04 -1.26 -4.85 113.70 112.72 1tii s SER 3 Ca 0.54 1.69 -0.17 0.00 0.48 0.00 0.00 55.95 58.49 1tii s SER 3 Cb -0.25 -2.51 0.04 0.00 0.10 0.00 0.00 66.02 63.40 1tii s SER 3 CO 0.69 -1.37 1.76 -0.61 0.98 0.00 0.00 173.24 174.69 1tii h GLN 4 N -0.35 0.29 -0.38 4.02 5.75 -1.99 0.12 115.11 122.57 1tii h GLN 4 Ca -0.45 -0.02 0.08 0.00 -0.15 0.00 0.00 58.65 58.11 1tii h GLN 4 Cb 1.21 -0.06 -0.08 0.00 1.07 0.00 0.00 27.48 29.62 1tii h GLN 4 CO 0.57 0.19 -0.14 0.35 -2.65 0.00 0.00 178.83 177.14 1tii h PHE 5 N 0.30 -0.34 -0.63 3.99 3.57 -1.99 0.16 116.94 121.99 1tii h PHE 5 Ca 0.15 0.04 -0.04 0.00 3.53 0.00 0.00 57.97 61.64 1tii h PHE 5 Cb 0.10 0.21 -0.03 0.00 2.79 0.00 0.00 35.95 39.02 1tii h PHE 5 CO -0.12 -0.22 0.23 0.35 -2.23 0.00 0.00 178.31 176.32 1tii h PHE 6 N -0.07 0.98 0.39 0.41 3.57 -1.71 -2.58 116.94 117.94 1tii h PHE 6 Ca 0.19 -0.08 -0.02 0.00 3.53 0.00 0.00 57.97 61.58 1tii h PHE 6 Cb 0.35 -0.29 0.00 0.00 2.79 0.00 0.00 35.95 38.81 1tii h PHE 6 CO -0.38 0.79 -0.19 0.87 -2.23 0.00 0.00 178.31 177.17 1tii h LYS 7 N 0.89 -0.50 -0.17 1.11 1.57 0.70 -2.38 116.57 117.78 1tii h LYS 7 Ca 0.21 0.03 0.02 0.00 -1.87 0.00 0.00 60.65 59.04 1tii h LYS 7 Cb 0.24 0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.66 1tii h LYS 7 CO -0.01 -0.33 0.12 -0.44 -0.57 0.00 0.00 179.45 178.22 1tii h ASP 8 N -0.54 0.11 -0.32 0.86 3.32 -0.75 -0.96 116.42 118.15 1tii h ASP 8 Ca -0.05 -0.00 -0.16 0.00 0.02 0.00 0.00 57.03 56.84 1tii h ASP 8 Cb 0.41 -0.03 -0.00 0.00 0.22 0.00 0.00 39.33 39.93 1tii h ASP 8 CO 0.09 0.08 -0.42 0.78 -1.72 0.00 0.00 179.24 178.04 1tii h ASN 9 N 0.13 0.93 0.24 6.45 2.35 -1.25 -3.06 115.58 121.37 1tii h ASN 9 Ca 0.07 -0.50 -0.16 0.00 -0.55 0.00 0.00 56.30 55.17 1tii h ASN 9 Cb 0.12 -0.26 -0.01 0.00 0.05 0.00 0.00 38.32 38.22 1tii h ASN 9 CO -0.01 1.24 -0.61 0.00 -1.65 0.00 0.00 177.43 176.40 1tii h ASN 11 N 0.27 -0.08 0.00 0.00 4.21 -1.11 -1.02 115.58 117.84 1tii h ASN 11 Ca -0.01 0.09 0.00 0.00 1.21 0.00 0.00 56.30 57.59 1tii h ASN 11 Cb 1.13 0.14 0.00 0.00 -1.12 0.00 0.00 38.32 38.47 1tii h ASN 11 CO 0.10 -0.01 0.00 -2.11 -1.29 0.00 0.00 177.43 174.12 1tii n ARG 12 N -5.15 0.35 -4.38 0.81 1.85 -1.16 -4.74 116.66 104.23 1tii n ARG 12 Ca 0.04 0.00 -0.21 0.00 -1.00 0.00 0.00 57.85 56.68 1tii n ARG 12 Cb 0.22 -1.06 -0.09 0.00 -1.05 0.00 0.00 32.46 30.48 1tii n ARG 12 CO 0.00 0.00 0.00 0.95 -0.01 0.00 0.00 177.63 178.57 1tii s THR 13 N -1.68 0.34 0.17 8.89 -4.23 -0.39 -5.06 115.64 113.68 1tii s THR 13 Ca 0.00 -2.00 -0.06 0.00 -1.18 0.00 0.00 61.69 58.45 1tii s THR 13 Cb 0.00 -2.46 -0.07 0.00 1.34 0.00 0.00 72.50 71.31 1tii s THR 13 CO 0.00 0.00 1.47 0.74 -0.54 0.00 0.00 174.62 176.29 1tii h THR 14 N 2.08 1.30 -3.17 3.99 2.02 -1.85 -3.46 112.91 113.81 1tii h THR 14 Ca -0.32 -1.77 -0.54 0.00 0.77 0.00 0.00 66.41 64.55 1tii h THR 14 Cb 1.25 1.71 0.21 0.00 -1.74 0.00 0.00 68.15 69.59 1tii h THR 14 CO 0.50 0.56 -0.71 0.00 0.37 0.00 0.00 175.52 176.24 1tii n ALA 15 N -2.54 -2.74 -3.13 6.16 0.00 -1.26 -4.78 120.51 112.22 1tii n ALA 15 Ca -0.04 -0.53 -0.34 0.00 0.00 0.00 0.00 53.44 52.53 1tii n ALA 15 Cb 0.61 -1.72 -0.13 0.00 0.00 0.00 0.00 19.45 18.21 1tii n ALA 15 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1tii s SER 16 N -1.76 4.67 0.28 0.00 0.01 0.46 -4.86 113.70 112.51 1tii s SER 16 Ca 0.57 -0.22 -0.29 0.00 1.31 0.00 0.00 55.95 57.31 1tii s SER 16 Cb -0.24 -1.78 -0.10 0.00 0.21 0.00 0.00 66.02 64.11 1tii s SER 16 CO 0.67 0.08 1.34 -0.22 0.41 0.00 0.00 173.24 175.53 1tii s LEU 17 N 0.87 4.42 -0.25 2.44 2.96 -1.26 -2.32 118.68 125.54 1tii s LEU 17 Ca -0.00 2.62 -0.01 0.00 -0.22 0.00 0.00 54.13 56.52 1tii s LEU 17 Cb -0.14 -3.63 0.08 0.00 0.50 0.00 0.00 46.19 42.99 1tii s LEU 17 CO 0.02 -0.57 0.04 -0.69 -1.32 0.00 0.00 176.35 173.83 1tii s VAL 18 N -0.60 0.93 0.41 1.68 1.01 -0.55 -4.97 120.40 118.31 1tii s VAL 18 Ca 0.53 -1.09 -0.03 0.00 0.00 0.00 0.00 61.98 61.39 1tii s VAL 18 Cb -0.40 -1.50 -0.04 0.00 0.00 0.00 0.00 36.38 34.45 1tii s VAL 18 CO 0.47 -0.39 0.67 -1.61 0.00 0.00 0.00 175.10 174.25 1tii s GLU 19 N 1.63 3.54 -1.13 2.72 2.02 -1.26 -0.61 118.70 125.62 1tii s GLU 19 Ca 0.03 0.00 -0.10 0.00 0.02 0.00 0.00 54.97 54.92 1tii s GLU 19 Cb -0.18 -2.51 0.09 0.00 0.10 0.00 0.00 34.13 31.63 1tii s GLU 19 CO -0.15 -0.02 0.38 0.41 0.02 0.00 0.00 175.26 175.91 1tii n GLY 20 N -1.89 -0.47 3.80 -1.39 0.00 -1.11 -4.93 105.19 99.20 1tii n GLY 20 Ca -0.02 0.06 -0.34 0.00 0.00 0.00 0.00 46.02 45.73 1tii n GLY 20 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1tii s VAL 21 N -2.78 3.89 -0.23 1.61 1.01 -0.26 -4.79 120.40 118.84 1tii s VAL 21 Ca 0.38 1.17 0.02 0.00 0.00 0.00 0.00 61.98 63.55 1tii s VAL 21 Cb -0.21 -3.47 0.05 0.00 0.00 0.00 0.00 36.38 32.74 1tii s VAL 21 CO 0.47 -0.26 -0.13 -0.70 0.00 0.00 0.00 175.10 174.48 1tii s GLU 22 N -3.25 2.34 0.04 2.72 2.12 -1.26 -1.89 118.70 119.52 1tii s GLU 22 Ca 0.66 -1.14 -0.24 0.00 0.36 0.00 0.00 54.97 54.61 1tii s GLU 22 Cb -0.15 -2.73 -0.05 0.00 0.26 0.00 0.00 34.13 31.45 1tii s GLU 22 CO 0.19 -0.47 0.74 -0.51 -0.54 0.00 0.00 175.26 174.68 1tii s LEU 23 N 1.20 4.45 0.00 2.70 1.43 -1.26 -0.71 118.68 126.49 1tii s LEU 23 Ca -0.05 1.41 0.00 0.00 -1.03 0.00 0.00 54.13 54.47 1tii s LEU 23 Cb -0.18 -3.19 0.00 0.00 0.03 0.00 0.00 46.19 42.85 1tii s LEU 23 CO -0.07 0.03 0.04 0.35 0.23 0.00 0.00 176.35 176.93 1tii n THR 24 N 2.77 0.00 -3.97 5.49 -2.24 0.12 -4.17 114.28 112.28 1tii n THR 24 Ca -0.03 -0.39 -0.10 0.00 -2.27 0.00 0.00 64.05 61.26 1tii n THR 24 Cb 0.50 1.02 -0.12 0.00 -2.10 0.00 0.00 70.33 69.64 1tii n THR 24 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1tii s LYS 25 N -0.69 0.27 -0.08 -0.78 1.02 -0.93 -4.97 119.74 113.57 1tii s LYS 25 Ca 0.00 -0.46 0.02 0.00 0.02 0.00 0.00 55.97 55.54 1tii s LYS 25 Cb 0.00 0.02 0.02 0.00 -0.52 0.00 0.00 37.83 37.34 1tii s LYS 25 CO 0.00 -0.02 -0.11 -0.47 -0.92 0.00 0.00 175.35 173.83 1tii s TYR 26 N -1.05 1.43 -0.03 3.18 5.04 -1.26 -1.73 117.35 122.93 1tii s TYR 26 Ca -0.11 -0.58 0.06 0.00 -2.44 0.00 0.00 57.07 54.00 1tii s TYR 26 Cb -0.07 -1.09 -0.01 0.00 0.35 0.00 0.00 41.96 41.13 1tii s TYR 26 CO -0.01 -0.33 -0.20 0.42 -1.34 0.00 0.00 175.55 174.09 1tii s ILE 27 N 0.94 1.65 -0.19 3.14 1.01 0.55 -5.01 121.20 123.29 1tii s ILE 27 Ca -0.09 -0.87 0.01 0.00 0.00 0.00 0.00 60.65 59.69 1tii s ILE 27 Cb -0.15 -1.39 0.04 0.00 0.01 0.00 0.00 42.46 40.97 1tii s ILE 27 CO 0.00 0.47 -0.11 -0.55 0.00 0.00 0.00 174.94 174.76 1tii s SER 28 N -0.29 3.22 -0.12 3.58 0.15 -1.26 -1.82 113.70 117.16 1tii s SER 28 Ca 0.03 -0.80 0.02 0.00 0.70 0.00 0.00 55.95 55.90 1tii s SER 28 Cb -0.10 -1.20 0.02 0.00 -1.71 0.00 0.00 66.02 63.03 1tii s SER 28 CO 0.01 -0.13 -0.16 -0.62 1.20 0.00 0.00 173.24 173.53 1tii s ASP 29 N 1.43 2.59 0.00 5.45 -1.08 -0.65 -5.00 116.67 119.41 1tii s ASP 29 Ca 0.00 -0.47 0.09 0.00 -0.52 0.00 0.00 52.55 51.65 1tii s ASP 29 Cb -0.15 -1.16 0.08 0.00 -1.46 0.00 0.00 42.92 40.22 1tii s ASP 29 CO -0.09 0.01 0.80 2.30 0.52 0.00 0.00 175.17 178.72 1tii n ILE 30 N 4.28 0.07 -1.74 4.11 -5.35 -1.26 -0.77 119.36 118.70 1tii n ILE 30 Ca -0.19 -0.54 -0.42 0.00 -0.27 0.00 0.00 62.75 61.34 1tii n ILE 30 Cb 0.51 1.13 -0.00 0.00 -1.74 0.00 0.00 39.64 39.54 1tii n ILE 30 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 1tii n ASN 31 N 0.47 3.36 -0.35 7.28 3.02 -1.26 -4.65 115.26 123.12 1tii n ASN 31 Ca 0.05 1.22 -0.05 0.00 -0.03 0.00 0.00 54.58 55.77 1tii n ASN 31 Cb 0.23 -1.56 -0.02 0.00 -0.61 0.00 0.00 39.78 37.81 1tii n ASN 31 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1tii n ASN 32 N 0.61 -0.74 0.23 6.41 3.02 -1.26 -0.79 115.26 122.73 1tii n ASN 32 Ca 0.03 1.54 -0.16 0.00 -0.03 0.00 0.00 54.58 55.96 1tii n ASN 32 Cb 0.38 -0.28 -0.08 0.00 -0.61 0.00 0.00 39.78 39.19 1tii n ASN 32 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 1tii h ASN 33 N 0.00 -1.00 -0.77 6.41 -1.07 -2.00 -3.32 115.58 113.82 1tii h ASN 33 Ca 0.22 0.09 -0.31 0.00 0.07 0.00 0.00 56.30 56.37 1tii h ASN 33 Cb 0.44 0.34 -0.18 0.00 -2.07 0.00 0.00 38.32 36.85 1tii h ASN 33 CO -0.85 -0.51 0.36 0.35 0.07 0.00 0.00 177.43 176.85 1tii n THR 34 N -5.47 2.97 -1.44 6.14 -2.24 -0.59 -5.01 114.28 108.65 1tii n THR 34 Ca -0.10 -1.86 -0.50 0.00 -2.27 0.00 0.00 64.05 59.32 1tii n THR 34 Cb 0.37 -0.39 -0.07 0.00 -2.10 0.00 0.00 70.33 68.14 1tii n THR 34 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1tii n ASP 35 N -0.61 1.99 0.00 3.42 2.03 0.03 -4.66 116.55 118.75 1tii n ASP 35 Ca 0.46 0.37 0.00 0.00 0.52 0.00 0.00 54.79 56.14 1tii n ASP 35 Cb 1.44 -1.24 0.00 0.00 -0.72 0.00 0.00 41.12 40.59 1tii n ASP 35 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1tii n GLY 36 N 6.57 -0.19 3.39 0.27 0.00 0.05 -5.01 105.19 110.28 1tii n GLY 36 Ca 0.43 -1.13 -0.34 0.00 0.00 0.00 0.00 46.02 44.98 1tii n GLY 36 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1tii s MET 37 N -2.00 3.48 0.15 1.61 -1.94 -1.26 -1.63 119.30 117.70 1tii s MET 37 Ca 0.00 -0.61 0.04 0.00 -1.71 0.00 0.00 55.69 53.40 1tii s MET 37 Cb 0.00 -2.83 -0.05 0.00 2.01 0.00 0.00 34.83 33.96 1tii s MET 37 CO 0.00 0.11 -0.07 0.71 -0.01 0.00 0.00 175.02 175.76 1tii s TYR 38 N 0.67 1.23 0.06 -0.03 2.02 -0.76 -1.51 117.35 119.04 1tii s TYR 38 Ca -0.04 -0.84 0.04 0.00 -0.37 0.00 0.00 57.07 55.86 1tii s TYR 38 Cb -0.15 -0.66 -0.03 0.00 -0.40 0.00 0.00 41.96 40.73 1tii s TYR 38 CO 0.02 -0.01 -0.11 0.54 -1.57 0.00 0.00 175.55 174.42 1tii s VAL 39 N -3.43 0.87 -0.08 0.71 0.11 -0.97 -0.33 120.40 117.28 1tii s VAL 39 Ca 0.18 -1.17 0.01 0.00 -2.93 0.00 0.00 61.98 58.08 1tii s VAL 39 Cb 0.04 -0.86 0.02 0.00 -1.53 0.00 0.00 36.38 34.04 1tii s VAL 39 CO 0.01 -0.26 -0.10 -0.69 -3.33 0.00 0.00 175.10 170.73 1tii s VAL 40 N -1.26 1.03 0.81 2.04 1.01 -0.70 -2.35 120.40 120.98 1tii s VAL 40 Ca -0.05 -0.39 -0.12 0.00 0.00 0.00 0.00 61.98 61.43 1tii s VAL 40 Cb -0.10 -0.98 0.08 0.00 0.00 0.00 0.00 36.38 35.38 1tii s VAL 40 CO 0.01 0.34 1.15 -0.94 0.00 0.00 0.00 175.10 175.66 1tii s SER 41 N 0.97 4.50 0.42 3.32 1.04 0.60 0.16 113.70 124.70 1tii s SER 41 Ca -0.09 0.93 0.09 0.00 0.48 0.00 0.00 55.95 57.36 1tii s SER 41 Cb -0.15 -1.53 0.88 0.00 0.10 0.00 0.00 66.02 65.33 1tii s SER 41 CO 0.00 -1.93 2.03 0.77 0.98 0.00 0.00 173.24 175.09 1tii h SER 42 N -1.07 0.35 0.05 7.02 4.64 -1.24 -2.03 113.55 121.28 1tii h SER 42 Ca -0.47 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 1tii h SER 42 Cb 1.31 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.31 1tii h SER 42 CO 0.64 0.32 0.00 0.35 -0.87 0.00 0.00 176.83 177.27 1tii n THR 43 N -4.43 0.03 -0.18 2.95 -2.24 -1.26 -4.85 114.28 104.31 1tii n THR 43 Ca 0.01 0.01 0.00 0.00 -2.27 0.00 0.00 64.05 61.80 1tii n THR 43 Cb 0.12 -0.63 0.00 0.00 -2.10 0.00 0.00 70.33 67.73 1tii n THR 43 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1tii n GLY 44 N 0.55 0.79 3.77 3.38 0.00 -0.76 -5.05 105.19 107.87 1tii n GLY 44 Ca 0.17 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.83 1tii n GLY 44 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1tii s GLY 45 N -1.62 2.77 -0.01 -0.02 0.00 -1.26 -4.80 107.32 102.38 1tii s GLY 45 Ca 0.00 0.93 0.05 0.00 0.00 0.00 0.00 44.72 45.70 1tii s GLY 45 CO 0.00 1.38 -0.15 0.14 0.00 0.00 0.00 173.10 174.47 1tii s VAL 46 N -1.56 1.20 0.14 1.40 1.01 -1.26 -0.29 120.40 121.03 1tii s VAL 46 Ca 0.65 -0.67 0.03 0.00 0.00 0.00 0.00 61.98 61.98 1tii s VAL 46 Cb -0.28 -1.01 -0.04 0.00 0.00 0.00 0.00 36.38 35.05 1tii s VAL 46 CO 0.34 0.32 -0.06 0.26 0.00 0.00 0.00 175.10 175.96 1tii s TRP 47 N -0.39 1.14 -0.04 5.22 0.51 -0.99 -3.99 118.94 120.41 1tii s TRP 47 Ca 0.06 -0.88 0.06 0.00 -2.12 0.00 0.00 56.10 53.22 1tii s TRP 47 Cb -0.06 -0.63 -0.02 0.00 -0.81 0.00 0.00 33.47 31.96 1tii s TRP 47 CO -0.00 -0.07 -0.23 0.50 -0.51 0.00 0.00 176.95 176.64 1tii s ARG 48 N -3.82 2.36 -0.02 4.98 3.52 0.11 -2.28 118.95 123.81 1tii s ARG 48 Ca 0.17 -0.87 -0.19 0.00 -0.13 0.00 0.00 55.73 54.72 1tii s ARG 48 Cb 0.04 -2.16 -0.05 0.00 -1.56 0.00 0.00 34.95 31.22 1tii s ARG 48 CO -0.00 0.51 0.53 0.42 -0.81 0.00 0.00 175.30 175.94 1tii s ILE 49 N -0.47 4.97 0.50 4.11 1.01 -0.57 -0.87 121.20 129.88 1tii s ILE 49 Ca 0.06 1.09 -0.22 0.00 0.00 0.00 0.00 60.65 61.57 1tii s ILE 49 Cb -0.11 -3.86 -0.06 0.00 0.01 0.00 0.00 42.46 38.44 1tii s ILE 49 CO 0.01 0.45 1.26 -0.44 0.00 0.00 0.00 174.94 176.22 1tii s SER 50 N -0.33 5.76 0.11 3.58 0.01 -1.24 -4.68 113.70 116.90 1tii s SER 50 Ca 0.28 2.53 0.06 0.00 1.31 0.00 0.00 55.95 60.13 1tii s SER 50 Cb -0.17 -2.62 -0.04 0.00 0.21 0.00 0.00 66.02 63.40 1tii s SER 50 CO 0.15 -1.22 -0.14 0.00 0.41 0.00 0.00 173.24 172.45 1tii s ARG 51 N -2.78 0.96 -0.21 12.44 1.70 -1.26 -4.71 118.95 125.09 1tii s ARG 51 Ca 0.67 -1.16 -0.13 0.00 -0.47 0.00 0.00 55.73 54.64 1tii s ARG 51 Cb -0.34 -0.87 0.06 0.00 -0.57 0.00 0.00 34.95 33.23 1tii s ARG 51 CO 0.41 0.17 0.52 0.00 -1.08 0.00 0.00 175.30 175.32 1tii s ALA 52 N -1.91 -1.34 0.05 7.88 0.00 -1.26 -5.04 121.76 120.14 1tii s ALA 52 Ca 0.06 1.76 -0.11 0.00 0.00 0.00 0.00 51.96 53.66 1tii s ALA 52 Cb -0.06 -1.04 -0.31 0.00 0.00 0.00 0.00 23.12 21.70 1tii s ALA 52 CO 0.03 -0.29 1.07 -0.22 0.00 0.00 0.00 175.76 176.35 1tii h LYS 53 N 6.60 0.45 -7.25 0.00 1.63 -1.97 -3.34 116.57 112.69 1tii h LYS 53 Ca -0.33 -0.74 -0.51 0.00 -0.85 0.00 0.00 60.65 58.23 1tii h LYS 53 Cb 1.19 0.27 0.10 0.00 -0.60 0.00 0.00 32.23 33.19 1tii h LYS 53 CO 0.23 1.35 0.36 0.16 -3.45 0.00 0.00 179.45 178.10 1tii s ASP 54 N -7.40 5.20 0.11 4.20 -4.77 -1.26 -4.75 116.67 108.00 1tii s ASP 54 Ca -0.07 1.84 -0.05 0.00 -3.30 0.00 0.00 52.55 50.96 1tii s ASP 54 Cb 0.05 -2.53 -0.05 0.00 -1.09 0.00 0.00 42.92 39.30 1tii s ASP 54 CO 0.92 -1.57 0.35 -0.47 0.70 0.00 0.00 175.17 175.11 1tii s TYR 55 N -2.64 3.50 -2.18 2.11 5.04 -1.26 -0.75 117.35 121.19 1tii s TYR 55 Ca 0.63 0.56 0.17 0.00 -2.44 0.00 0.00 57.07 56.00 1tii s TYR 55 Cb -0.17 -2.00 0.56 0.00 0.35 0.00 0.00 41.96 40.69 1tii s TYR 55 CO 0.46 0.48 1.43 -0.35 -1.34 0.00 0.00 175.55 176.23 1tii n PRO 56 N 0.34 1.88 0.21 4.97 -0.04 -1.26 -4.87 135.00 136.23 1tii n PRO 56 Ca -0.04 -1.34 0.09 0.00 -0.04 0.00 0.00 63.50 62.17 1tii n PRO 56 Cb 0.52 -1.37 0.39 0.00 -0.04 0.00 0.00 33.50 33.00 1tii n PRO 56 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1tii h ASP 57 N 2.46 0.00 0.25 3.54 5.19 -1.91 -1.67 116.42 124.29 1tii h ASP 57 Ca 0.00 0.00 -0.03 0.00 -0.62 0.00 0.00 57.03 56.38 1tii h ASP 57 Cb 0.55 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 40.05 1tii h ASP 57 CO 0.00 0.24 -0.14 -0.55 -3.12 0.00 0.00 179.24 175.67 1tii h ASN 58 N 0.00 0.00 0.10 6.45 -1.07 -1.07 0.13 115.58 120.12 1tii h ASN 58 Ca -0.00 0.00 -0.01 0.00 0.07 0.00 0.00 56.30 56.36 1tii h ASN 58 Cb 0.84 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.09 1tii h ASN 58 CO 0.03 0.14 -0.05 0.58 0.07 0.00 0.00 177.43 178.20 1tii h VAL 59 N 0.00 1.06 -0.44 6.14 2.07 -1.58 -2.80 116.25 120.70 1tii h VAL 59 Ca -0.00 -1.30 0.02 0.00 0.82 0.00 0.00 66.70 66.23 1tii h VAL 59 Cb 0.30 1.80 -0.03 0.00 -1.52 0.00 0.00 31.29 31.84 1tii h VAL 59 CO 0.02 0.28 0.26 0.24 0.02 0.00 0.00 177.57 178.39 1tii h MET 60 N -0.82 0.50 0.00 1.57 2.86 -1.21 -1.79 114.93 116.05 1tii h MET 60 Ca -0.01 -0.03 -0.08 0.00 -2.06 0.00 0.00 59.70 57.52 1tii h MET 60 Cb 0.57 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.11 1tii h MET 60 CO 0.02 0.33 -0.36 1.79 1.06 0.00 0.00 176.91 179.75 1tii h THR 61 N 0.52 1.16 -0.24 2.22 1.35 -0.87 -1.71 112.91 115.34 1tii h THR 61 Ca 0.18 -1.29 -0.14 0.00 -0.55 0.00 0.00 66.41 64.60 1tii h THR 61 Cb 0.02 1.72 -0.01 0.00 -1.73 0.00 0.00 68.15 68.14 1tii h THR 61 CO -0.08 0.36 -0.44 0.00 -0.25 0.00 0.00 175.52 175.10 1tii h ALA 62 N 1.64 0.78 0.00 6.62 0.00 -1.18 -2.36 119.26 124.75 1tii h ALA 62 Ca -0.00 -0.46 -0.05 0.00 0.00 0.00 0.00 54.91 54.40 1tii h ALA 62 Cb 0.69 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.37 1tii h ALA 62 CO 0.05 0.66 -0.24 0.93 0.00 0.00 0.00 179.25 180.65 1tii h GLU 63 N 0.49 0.00 -0.22 0.00 4.39 -0.48 -2.38 114.58 116.38 1tii h GLU 63 Ca 0.03 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.66 1tii h GLU 63 Cb 0.97 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.61 1tii h GLU 63 CO 0.09 0.24 -0.16 0.52 -1.16 0.00 0.00 179.01 178.54 1tii h MET 64 N 0.00 0.49 -0.37 2.33 2.86 -0.90 -0.33 114.93 119.01 1tii h MET 64 Ca -0.00 -0.24 -0.03 0.00 -2.06 0.00 0.00 59.70 57.37 1tii h MET 64 Cb 0.53 -0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.17 1tii h MET 64 CO 0.03 0.80 0.11 0.00 1.06 0.00 0.00 176.91 178.91 1tii h ARG 65 N 0.19 0.54 -0.20 1.72 3.08 -1.10 -0.08 114.38 118.53 1tii h ARG 65 Ca 0.04 -0.08 -0.09 0.00 0.07 0.00 0.00 59.98 59.92 1tii h ARG 65 Cb 0.68 -0.10 -0.00 0.00 0.08 0.00 0.00 29.97 30.63 1tii h ARG 65 CO 0.04 0.48 -0.24 0.87 -1.07 0.00 0.00 179.97 180.06 1tii h LYS 66 N 0.53 0.50 -0.86 0.04 1.57 -1.27 -1.47 116.57 115.62 1tii h LYS 66 Ca 0.13 -0.28 0.02 0.00 -1.87 0.00 0.00 60.65 58.64 1tii h LYS 66 Cb 0.17 0.02 -0.04 0.00 0.08 0.00 0.00 32.23 32.46 1tii h LYS 66 CO -0.01 0.87 0.56 0.82 -0.57 0.00 0.00 179.45 181.13 1tii h ILE 67 N 0.17 1.20 -0.08 1.86 2.04 -0.61 -1.05 117.51 121.04 1tii h ILE 67 Ca 0.03 -0.39 -0.00 0.00 1.00 0.00 0.00 64.86 65.49 1tii h ILE 67 Cb 0.80 -0.04 -0.00 0.00 -0.74 0.00 0.00 36.82 36.83 1tii h ILE 67 CO 0.06 0.21 0.03 0.00 0.00 0.00 0.00 178.15 178.45 1tii h ALA 68 N 1.33 0.10 -0.68 1.87 0.00 -0.88 -1.22 119.26 119.78 1tii h ALA 68 Ca 0.32 -0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.17 1tii h ALA 68 Cb -0.10 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.62 1tii h ALA 68 CO -0.08 -0.32 0.44 1.98 0.00 0.00 0.00 179.25 181.27 1tii h MET 69 N -0.01 0.85 -0.01 0.00 1.85 -1.05 -1.67 114.93 114.89 1tii h MET 69 Ca 0.03 -0.05 -0.00 0.00 -0.61 0.00 0.00 59.70 59.07 1tii h MET 69 Cb 0.15 -0.19 -0.00 0.00 0.43 0.00 0.00 31.60 31.99 1tii h MET 69 CO -0.00 0.56 0.00 0.00 -0.40 0.00 0.00 176.91 177.07 1tii h ALA 70 N 1.27 0.01 -0.37 0.39 0.00 -0.94 -2.19 119.26 117.43 1tii h ALA 70 Ca 0.26 -0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.20 1tii h ALA 70 Cb -0.05 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.69 1tii h ALA 70 CO -0.08 -0.47 0.08 0.00 0.00 0.00 0.00 179.25 178.78 1tii h ALA 71 N 0.97 0.40 0.00 0.00 0.00 -1.05 0.50 119.26 120.07 1tii h ALA 71 Ca 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1tii h ALA 71 Cb 0.03 0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 1tii h ALA 71 CO -0.00 -0.32 -0.07 0.28 0.00 0.00 0.00 179.25 179.14 1tii h VAL 72 N 0.21 0.75 0.01 0.00 2.07 -1.16 0.22 116.25 118.35 1tii h VAL 72 Ca 0.18 -0.29 -0.34 0.00 0.82 0.00 0.00 66.70 67.07 1tii h VAL 72 Cb 0.20 1.17 -0.06 0.00 -1.52 0.00 0.00 31.29 31.08 1tii h VAL 72 CO -0.22 0.07 -2.06 0.18 0.02 0.00 0.00 177.57 175.56 1tii n LEU 73 N -4.01 0.90 0.10 2.57 4.77 -0.61 -4.45 117.00 116.27 1tii n LEU 73 Ca -0.03 0.19 0.12 0.00 -0.03 0.00 0.00 56.01 56.26 1tii n LEU 73 Cb 0.16 0.08 0.01 0.00 -2.33 0.00 0.00 43.42 41.33 1tii n LEU 73 CO 0.31 0.52 0.04 0.77 -1.33 0.00 0.00 177.39 177.70 1tii h SER 74 N 0.01 0.00 -0.38 -1.43 4.64 0.24 -3.48 113.55 113.15 1tii h SER 74 Ca -0.42 -0.01 -0.16 0.00 -0.47 0.00 0.00 61.79 60.72 1tii h SER 74 Cb 2.10 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 64.12 1tii h SER 74 CO 0.05 0.00 -0.15 0.61 -0.87 0.00 0.00 176.83 176.47 1tii n GLY 75 N 1.19 1.00 3.85 -0.77 0.00 0.75 -5.00 105.19 106.21 1tii n GLY 75 Ca 0.00 -0.68 -0.32 0.00 0.00 0.00 0.00 46.02 45.03 1tii n GLY 75 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1tii s MET 76 N -2.67 3.92 0.13 1.61 -1.94 -1.21 -5.01 119.30 114.14 1tii s MET 76 Ca 0.00 0.78 -0.09 0.00 -1.71 0.00 0.00 55.69 54.66 1tii s MET 76 Cb 0.00 -2.25 -0.06 0.00 2.01 0.00 0.00 34.83 34.52 1tii s MET 76 CO 0.00 -0.13 0.44 1.03 -0.01 0.00 0.00 175.02 176.36 1tii s ARG 77 N -3.81 3.77 0.29 2.03 0.52 -1.26 -4.63 118.95 115.87 1tii s ARG 77 Ca 0.56 0.18 0.08 0.00 -0.52 0.00 0.00 55.73 56.04 1tii s ARG 77 Cb -0.10 -2.89 -0.06 0.00 0.52 0.00 0.00 34.95 32.42 1tii s ARG 77 CO 0.28 0.48 -0.09 0.14 0.02 0.00 0.00 175.30 176.13 1tii s VAL 78 N -1.54 1.93 -0.07 3.52 -7.23 -0.79 -0.56 120.40 115.65 1tii s VAL 78 Ca 0.38 -2.19 0.01 0.00 -1.81 0.00 0.00 61.98 58.38 1tii s VAL 78 Cb -0.13 -2.46 0.02 0.00 0.56 0.00 0.00 36.38 34.37 1tii s VAL 78 CO 0.20 -0.31 -0.08 0.20 -0.31 0.00 0.00 175.10 174.80 1tii s ASN 79 N -3.49 1.61 0.53 4.85 0.01 -0.64 -1.10 114.94 116.71 1tii s ASN 79 Ca 0.30 -0.24 0.05 0.00 -0.71 0.00 0.00 52.86 52.26 1tii s ASN 79 Cb 0.02 -0.70 0.02 0.00 0.41 0.00 0.00 41.25 41.00 1tii s ASN 79 CO 0.13 -0.03 0.31 -0.04 -1.51 0.00 0.00 177.10 175.96 1tii s MET 80 N 1.01 2.25 -0.34 -0.60 -1.94 0.22 -1.04 119.30 118.86 1tii s MET 80 Ca -0.09 -2.07 -0.00 0.00 -1.71 0.00 0.00 55.69 51.82 1tii s MET 80 Cb -0.15 -1.99 0.13 0.00 2.01 0.00 0.00 34.83 34.84 1tii s MET 80 CO -0.00 -0.52 0.23 0.00 -0.01 0.00 0.00 175.02 174.71 1tii s ALA 82 N 1.46 3.36 -0.25 0.00 0.00 -0.98 -0.94 121.76 124.41 1tii s ALA 82 Ca 0.15 -0.89 -0.25 0.00 0.00 0.00 0.00 51.96 50.98 1tii s ALA 82 Cb -0.19 -1.45 -0.00 0.00 0.00 0.00 0.00 23.12 21.48 1tii s ALA 82 CO -0.11 0.64 0.84 0.45 0.00 0.00 0.00 175.76 177.58 1tii s SER 83 N -1.40 6.82 0.03 0.00 0.15 -0.37 -0.41 113.70 118.53 1tii s SER 83 Ca 0.18 1.00 0.11 0.00 0.70 0.00 0.00 55.95 57.95 1tii s SER 83 Cb -0.12 -2.44 0.47 0.00 -1.71 0.00 0.00 66.02 62.22 1tii s SER 83 CO 0.09 -0.54 1.34 -2.65 1.20 0.00 0.00 173.24 172.68 1tii n PRO 84 N 6.06 0.02 0.00 5.44 -0.02 -1.26 -3.25 135.00 141.99 1tii n PRO 84 Ca 0.06 0.36 0.00 0.00 -2.02 0.00 0.00 63.50 61.89 1tii n PRO 84 Cb 0.48 -1.54 0.00 0.00 -0.02 0.00 0.00 33.50 32.41 1tii n PRO 84 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1tii n ALA 85 N -1.53 -0.26 -1.62 3.55 0.00 -1.26 -4.82 120.51 114.57 1tii n ALA 85 Ca 0.02 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.17 1tii n ALA 85 Cb 0.11 0.15 0.12 0.00 0.00 0.00 0.00 19.45 19.83 1tii n ALA 85 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1tii s SER 86 N -2.33 3.82 -0.07 0.00 0.15 -1.26 -5.04 113.70 108.98 1tii s SER 86 Ca 0.00 0.95 -0.02 0.00 0.70 0.00 0.00 55.95 57.58 1tii s SER 86 Cb 0.00 -1.52 0.03 0.00 -1.71 0.00 0.00 66.02 62.82 1tii s SER 86 CO 0.00 -2.35 0.03 -0.55 1.20 0.00 0.00 173.24 171.57 1tii s SER 87 N -4.14 1.48 0.92 5.45 0.15 -1.26 -3.47 113.70 112.82 1tii s SER 87 Ca 0.63 -0.06 -0.11 0.00 0.70 0.00 0.00 55.95 57.11 1tii s SER 87 Cb -0.14 -0.31 0.15 0.00 -1.71 0.00 0.00 66.02 64.01 1tii s SER 87 CO 0.52 -0.23 1.10 -2.84 1.20 0.00 0.00 173.24 173.00 1tii s PRO 88 N 2.06 1.02 0.43 5.44 0.02 -1.26 -5.11 135.00 137.60 1tii s PRO 88 Ca 0.05 1.16 -0.26 0.00 0.02 0.00 0.00 61.00 61.97 1tii s PRO 88 Cb -0.12 -1.76 -0.09 0.00 0.02 0.00 0.00 34.50 32.55 1tii s PRO 88 CO -0.05 -2.50 1.40 -0.80 -0.33 0.00 0.00 177.00 174.72 1tii s ASN 89 N -3.00 6.01 -0.22 2.53 0.02 -1.23 -4.57 114.94 114.49 1tii s ASN 89 Ca 0.65 2.87 -0.10 0.00 -1.02 0.00 0.00 52.86 55.26 1tii s ASN 89 Cb -0.21 -2.65 -0.05 0.00 0.02 0.00 0.00 41.25 38.36 1tii s ASN 89 CO 0.58 -1.08 0.14 -0.69 0.02 0.00 0.00 177.10 176.07 1tii s VAL 90 N -1.21 5.28 -0.07 1.60 1.01 -1.20 0.10 120.40 125.91 1tii s VAL 90 Ca 0.59 0.15 -0.30 0.00 0.00 0.00 0.00 61.98 62.42 1tii s VAL 90 Cb -0.43 -3.44 -0.02 0.00 0.00 0.00 0.00 36.38 32.49 1tii s VAL 90 CO 0.55 0.39 1.10 -0.63 0.00 0.00 0.00 175.10 176.51 1tii s ILE 91 N 0.77 4.51 -0.52 2.22 1.01 -0.05 -1.24 121.20 127.90 1tii s ILE 91 Ca 0.07 1.80 0.08 0.00 0.00 0.00 0.00 60.65 62.61 1tii s ILE 91 Cb -0.13 -4.16 -0.06 0.00 0.01 0.00 0.00 42.46 38.13 1tii s ILE 91 CO 0.02 0.02 0.42 0.79 0.00 0.00 0.00 174.94 176.19 1tii n TRP 92 N 4.98 0.00 -3.63 3.97 8.01 -0.11 -3.65 117.44 127.01 1tii n TRP 92 Ca 0.10 0.00 -0.10 0.00 -1.31 0.00 0.00 57.50 56.18 1tii n TRP 92 Cb 0.48 0.00 -0.07 0.00 -2.01 0.00 0.00 31.31 29.71 1tii n TRP 92 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.69 176.68 1tii s ALA 93 N -1.59 -1.93 0.02 6.99 0.00 -1.21 -4.97 121.76 119.06 1tii s ALA 93 Ca 0.04 1.86 -0.02 0.00 0.00 0.00 0.00 51.96 53.85 1tii s ALA 93 Cb 0.06 -1.30 -0.02 0.00 0.00 0.00 0.00 23.12 21.87 1tii s ALA 93 CO 0.30 -0.26 0.01 -1.50 0.00 0.00 0.00 175.76 174.30 1tii s ILE 94 N 0.10 0.11 -0.06 0.00 2.07 -1.26 -1.85 121.20 120.31 1tii s ILE 94 Ca 0.02 -0.94 -0.02 0.00 -1.41 0.00 0.00 60.65 58.30 1tii s ILE 94 Cb -0.04 -0.42 0.03 0.00 0.13 0.00 0.00 42.46 42.16 1tii s ILE 94 CO -0.04 -0.52 0.02 -0.70 -1.91 0.00 0.00 174.94 171.80 1tii s GLU 95 N -1.68 0.37 -0.00 3.50 2.12 -0.21 -4.96 118.70 117.83 1tii s GLU 95 Ca -0.14 0.19 -0.22 0.00 0.36 0.00 0.00 54.97 55.17 1tii s GLU 95 Cb -0.08 -0.84 -0.05 0.00 0.26 0.00 0.00 34.13 33.42 1tii s GLU 95 CO -0.01 -0.32 0.64 -1.17 -0.54 0.00 0.00 175.26 173.85 1tii s LEU 96 N 2.04 4.41 -0.13 2.70 2.96 -1.26 -1.62 118.68 127.78 1tii s LEU 96 Ca 0.05 1.22 -0.01 0.00 -0.22 0.00 0.00 54.13 55.16 1tii s LEU 96 Cb -0.12 -2.99 -0.02 0.00 0.50 0.00 0.00 46.19 43.55 1tii s LEU 96 CO -0.05 0.06 -0.09 -1.61 -1.32 0.00 0.00 176.35 173.35 1tii s GLU 97 N -0.07 3.38 0.00 1.98 2.02 0.28 -5.00 118.70 121.28 1tii s GLU 97 Ca 0.33 -0.62 0.30 0.00 0.02 0.00 0.00 54.97 55.00 1tii s GLU 97 Cb -0.19 -2.71 1.45 0.00 0.10 0.00 0.00 34.13 32.79 1tii s GLU 97 CO 0.18 0.29 1.97 0.00 0.02 0.00 0.00 175.26 177.72