#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wry s SER 2 N 0.00 -0.26 0.03 1.61 1.04 -1.26 -5.19 113.70 109.68 1wry s SER 2 Ca 0.00 0.49 -0.29 0.00 0.48 0.00 0.00 55.95 56.63 1wry s SER 2 Cb 0.00 0.49 0.10 0.00 0.10 0.00 0.00 66.02 66.72 1wry s SER 2 CO 0.00 -0.10 1.18 -0.55 0.98 0.00 0.00 173.24 174.75 1wry s SER 3 N 0.04 -0.10 -0.45 7.02 0.15 -1.26 -5.08 113.70 114.02 1wry s SER 3 Ca 0.05 -0.22 0.09 0.00 0.70 0.00 0.00 55.95 56.58 1wry s SER 3 Cb -0.05 0.27 0.33 0.00 -1.71 0.00 0.00 66.02 64.86 1wry s SER 3 CO -0.10 -0.49 0.78 0.61 1.20 0.00 0.00 173.24 175.24 1wry n GLY 4 N -0.47 4.19 2.99 9.45 0.00 -1.26 -5.07 105.19 115.02 1wry n GLY 4 Ca -0.08 -2.05 -0.10 0.00 0.00 0.00 0.00 46.02 43.79 1wry n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1wry s SER 5 N -2.63 0.16 0.36 1.61 1.04 -1.26 -5.13 113.70 107.84 1wry s SER 5 Ca 0.42 -0.37 -0.28 0.00 0.48 0.00 0.00 55.95 56.20 1wry s SER 5 Cb 0.30 0.12 -0.11 0.00 0.10 0.00 0.00 66.02 66.43 1wry s SER 5 CO -0.10 -0.27 1.43 -0.44 0.98 0.00 0.00 173.24 174.84 1wry s SER 6 N -1.24 6.50 0.00 7.02 0.01 -1.26 -4.96 113.70 119.76 1wry s SER 6 Ca -0.14 2.92 0.00 0.00 1.31 0.00 0.00 55.95 60.04 1wry s SER 6 Cb -0.08 -2.66 0.00 0.00 0.21 0.00 0.00 66.02 63.49 1wry s SER 6 CO -0.00 -0.76 0.00 0.61 0.41 0.00 0.00 173.24 173.50 1wry n GLY 7 N 0.67 4.99 3.18 3.44 0.00 -1.26 -5.06 105.19 111.14 1wry n GLY 7 Ca 0.01 -0.70 -0.15 0.00 0.00 0.00 0.00 46.02 45.18 1wry n GLY 7 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1wry n MET 8 N 0.00 -0.88 -3.31 1.61 2.00 -1.26 -4.90 117.12 110.38 1wry n MET 8 Ca 0.00 0.97 -0.38 0.00 0.00 0.00 0.00 57.70 58.29 1wry n MET 8 Cb 0.00 -1.31 -0.06 0.00 0.00 0.00 0.00 33.22 31.85 1wry n MET 8 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 175.97 176.05 1wry s VAL 9 N -1.12 4.91 -0.45 2.03 1.01 -1.26 -4.95 120.40 120.57 1wry s VAL 9 Ca 0.15 1.10 -0.13 0.00 0.00 0.00 0.00 61.98 63.10 1wry s VAL 9 Cb -0.02 -3.85 0.07 0.00 0.00 0.00 0.00 36.38 32.58 1wry s VAL 9 CO 0.34 0.50 0.34 -0.63 0.00 0.00 0.00 175.10 175.65 1wry s ILE 10 N -0.64 4.90 -0.20 2.22 -1.09 -1.07 -0.94 121.20 124.38 1wry s ILE 10 Ca 0.28 -1.15 -0.09 0.00 -2.23 0.00 0.00 60.65 57.46 1wry s ILE 10 Cb -0.18 -3.93 -0.05 0.00 -1.58 0.00 0.00 42.46 36.72 1wry s ILE 10 CO 0.16 -0.54 0.10 -0.13 -1.23 0.00 0.00 174.94 173.31 1wry s ARG 11 N 1.57 4.08 -0.05 2.79 0.52 0.20 0.20 118.95 128.26 1wry s ARG 11 Ca 0.04 -0.28 0.05 0.00 -0.52 0.00 0.00 55.73 55.02 1wry s ARG 11 Cb -0.24 -3.35 -0.02 0.00 0.52 0.00 0.00 34.95 31.87 1wry s ARG 11 CO 0.05 0.25 -0.20 0.08 0.02 0.00 0.00 175.30 175.51 1wry s VAL 12 N 0.46 2.56 -0.57 3.52 1.01 -0.12 0.12 120.40 127.40 1wry s VAL 12 Ca 0.06 -0.90 -0.10 0.00 0.00 0.00 0.00 61.98 61.04 1wry s VAL 12 Cb -0.12 -1.97 0.14 0.00 0.00 0.00 0.00 36.38 34.43 1wry s VAL 12 CO -0.00 0.58 0.46 -0.31 0.00 0.00 0.00 175.10 175.82 1wry s TYR 13 N -0.43 3.46 0.53 5.22 1.51 0.20 0.66 117.35 128.50 1wry s TYR 13 Ca 0.05 -1.91 0.08 0.00 -1.01 0.00 0.00 57.07 54.27 1wry s TYR 13 Cb -0.12 -3.57 0.05 0.00 -0.11 0.00 0.00 41.96 38.21 1wry s TYR 13 CO 0.02 -0.98 0.57 0.96 -1.11 0.00 0.00 175.55 175.00 1wry s ILE 14 N 1.00 2.07 -0.59 2.71 -4.36 0.52 -2.90 121.20 119.65 1wry s ILE 14 Ca 0.09 -1.24 0.06 0.00 -0.26 0.00 0.00 60.65 59.30 1wry s ILE 14 Cb -0.23 -2.31 0.25 0.00 1.25 0.00 0.00 42.46 41.42 1wry s ILE 14 CO -0.02 0.00 0.71 0.00 0.24 0.00 0.00 174.94 175.87 1wry n ALA 15 N -1.93 3.75 -0.30 2.27 0.00 -1.26 0.22 120.51 123.25 1wry n ALA 15 Ca 0.07 -4.49 0.00 0.00 0.00 0.00 0.00 53.44 49.02 1wry n ALA 15 Cb 0.63 -0.88 0.05 0.00 0.00 0.00 0.00 19.45 19.25 1wry n ALA 15 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1wry n SER 16 N 0.92 -0.47 -2.71 0.00 2.88 -1.26 0.39 113.62 113.36 1wry n SER 16 Ca 0.28 1.38 -0.23 0.00 -1.33 0.00 0.00 58.87 58.97 1wry n SER 16 Cb 0.44 -0.34 -0.08 0.00 -0.75 0.00 0.00 64.21 63.48 1wry n SER 16 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1wry n SER 17 N -5.20 6.30 -5.03 -3.46 2.88 -1.26 -4.85 113.62 103.00 1wry n SER 17 Ca 0.09 -2.44 -0.20 0.00 -1.33 0.00 0.00 58.87 54.99 1wry n SER 17 Cb 0.33 -1.35 0.06 0.00 -0.75 0.00 0.00 64.21 62.51 1wry n SER 17 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1wry s SER 18 N 2.33 5.00 0.03 -3.46 1.04 0.16 -4.88 113.70 113.92 1wry s SER 18 Ca 0.60 -0.93 0.00 0.00 0.48 0.00 0.00 55.95 56.10 1wry s SER 18 Cb 0.22 0.44 0.00 0.00 0.10 0.00 0.00 66.02 66.78 1wry s SER 18 CO -0.03 -1.41 0.00 0.61 0.98 0.00 0.00 173.24 173.40 1wry n GLY 19 N -2.27 -0.03 3.51 7.32 0.00 -1.26 -5.02 105.19 107.45 1wry n GLY 19 Ca 0.16 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.71 1wry n GLY 19 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wry n SER 20 N -2.91 2.59 -0.19 1.61 7.64 -1.26 -4.82 113.62 116.28 1wry n SER 20 Ca 0.00 0.28 -0.03 0.00 1.01 0.00 0.00 58.87 60.14 1wry n SER 20 Cb 0.23 -1.40 0.04 0.00 -1.01 0.00 0.00 64.21 62.07 1wry n SER 20 CO 0.00 0.00 0.00 0.74 -3.01 0.00 0.00 175.04 172.77 1wry h THR 21 N 7.16 0.32 -0.95 0.44 2.02 -1.99 -0.24 112.91 119.67 1wry h THR 21 Ca -0.33 0.00 0.13 0.00 0.77 0.00 0.00 66.41 66.98 1wry h THR 21 Cb 1.28 0.32 -0.14 0.00 -1.74 0.00 0.00 68.15 67.87 1wry h THR 21 CO 1.00 0.00 -0.46 0.00 0.37 0.00 0.00 175.52 176.43 1wry h ALA 22 N 1.39 -0.12 0.09 6.16 0.00 -1.99 0.43 119.26 125.22 1wry h ALA 22 Ca 0.27 0.21 0.01 0.00 0.00 0.00 0.00 54.91 55.39 1wry h ALA 22 Cb 0.48 1.12 -0.03 0.00 0.00 0.00 0.00 17.79 19.37 1wry h ALA 22 CO -0.63 -0.76 -0.34 0.82 0.00 0.00 0.00 179.25 178.34 1wry h ILE 23 N -0.03 0.00 -0.95 0.00 2.04 -1.40 0.91 117.51 118.08 1wry h ILE 23 Ca 0.27 0.00 0.18 0.00 1.00 0.00 0.00 64.86 66.30 1wry h ILE 23 Cb 0.53 0.00 -0.17 0.00 -0.74 0.00 0.00 36.82 36.44 1wry h ILE 23 CO -0.94 0.00 -0.29 0.11 0.00 0.00 0.00 178.15 177.04 1wry h LYS 24 N -0.49 -0.01 0.64 2.37 1.57 -0.39 0.66 116.57 120.92 1wry h LYS 24 Ca -0.01 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.74 1wry h LYS 24 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.81 1wry h LYS 24 CO -0.18 -0.01 -0.32 0.87 -0.57 0.00 0.00 179.45 179.24 1wry h LYS 25 N -0.01 -0.85 -0.98 3.15 6.56 0.74 0.18 116.57 125.37 1wry h LYS 25 Ca 0.42 0.06 0.12 0.00 -1.06 0.00 0.00 60.65 60.18 1wry h LYS 25 Cb 0.66 0.19 -0.14 0.00 -0.57 0.00 0.00 32.23 32.38 1wry h LYS 25 CO -0.97 -0.56 -0.50 0.87 -2.06 0.00 0.00 179.45 176.23 1wry h LYS 26 N -0.88 -0.01 -0.49 3.15 1.57 0.29 1.37 116.57 121.56 1wry h LYS 26 Ca -0.09 0.00 0.09 0.00 -1.87 0.00 0.00 60.65 58.78 1wry h LYS 26 Cb 0.68 0.00 -0.07 0.00 0.08 0.00 0.00 32.23 32.92 1wry h LYS 26 CO 0.13 -0.01 0.07 1.96 -0.57 0.00 0.00 179.45 181.03 1wry h GLN 27 N -0.01 0.19 0.00 3.15 4.20 0.35 0.50 115.11 123.48 1wry h GLN 27 Ca 0.24 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.94 1wry h GLN 27 Cb 0.50 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.24 1wry h GLN 27 CO -0.95 0.12 0.00 1.96 -0.67 0.00 0.00 178.83 179.29 1wry h GLN 28 N 0.19 0.00 0.07 1.46 4.20 0.35 0.15 115.11 121.53 1wry h GLN 28 Ca 0.25 0.00 -0.24 0.00 0.06 0.00 0.00 58.65 58.71 1wry h GLN 28 Cb 0.35 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.13 1wry h GLN 28 CO -0.35 0.00 -1.10 0.22 -0.67 0.00 0.00 178.83 176.93 1wry h ASP 29 N 0.00 0.35 0.55 1.46 3.58 0.63 0.21 116.42 123.19 1wry h ASP 29 Ca 0.00 -0.34 -0.29 0.00 0.42 0.00 0.00 57.03 56.82 1wry h ASP 29 Cb 0.30 -0.11 0.00 0.00 1.72 0.00 0.00 39.33 41.24 1wry h ASP 29 CO 0.00 1.22 -1.35 0.58 -2.88 0.00 0.00 179.24 176.81 1wry h VAL 30 N 0.09 1.38 0.18 2.25 2.07 0.00 -2.94 116.25 119.29 1wry h VAL 30 Ca -0.09 -2.96 -0.01 0.00 0.82 0.00 0.00 66.70 64.46 1wry h VAL 30 Cb 1.80 2.90 0.00 0.00 -1.52 0.00 0.00 31.29 34.47 1wry h VAL 30 CO 0.17 0.86 -0.09 -0.07 0.02 0.00 0.00 177.57 178.47 1wry h LEU 31 N 0.08 -0.21 -0.90 2.57 3.38 -0.80 -2.79 115.31 116.64 1wry h LEU 31 Ca -0.18 -0.26 0.22 0.00 0.09 0.00 0.00 57.88 57.75 1wry h LEU 31 Cb 2.00 0.05 -0.12 0.00 0.09 0.00 0.00 40.66 42.68 1wry h LEU 31 CO 0.20 0.34 0.41 1.23 0.09 0.00 0.00 178.44 180.71 1wry h GLY 32 N -0.96 1.56 0.99 0.83 0.00 -0.73 0.35 103.07 105.11 1wry h GLY 32 Ca -0.02 -0.18 -0.02 0.00 0.00 0.00 0.00 47.33 47.11 1wry h GLY 32 CO 0.04 -0.27 -0.16 -2.75 0.00 0.00 0.00 176.54 173.41 1wry h PHE 33 N 0.41 -0.41 0.00 5.60 3.57 -1.57 1.11 116.94 125.65 1wry h PHE 33 Ca 0.57 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 62.05 1wry h PHE 33 Cb 1.08 0.14 -0.00 0.00 2.79 0.00 0.00 35.95 39.95 1wry h PHE 33 CO -0.13 -0.25 -0.05 -0.07 -2.23 0.00 0.00 178.31 175.59 1wry h LEU 34 N -0.46 0.00 0.18 0.59 3.38 -0.80 0.67 115.31 118.87 1wry h LEU 34 Ca -0.05 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.68 1wry h LEU 34 Cb 0.35 0.00 0.03 0.00 0.09 0.00 0.00 40.66 41.13 1wry h LEU 34 CO 0.07 0.05 -1.10 -0.33 0.09 0.00 0.00 178.44 177.23 1wry h GLU 35 N 0.00 0.39 -0.04 1.13 5.08 0.52 1.31 114.58 122.97 1wry h GLU 35 Ca -0.00 -0.66 -0.12 0.00 -1.00 0.00 0.00 59.36 57.57 1wry h GLU 35 Cb 0.12 0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1wry h GLU 35 CO 0.01 1.32 -0.54 0.00 -1.00 0.00 0.00 179.01 178.79 1wry h ALA 36 N 0.10 1.02 -0.06 3.43 0.00 0.21 -1.94 119.26 122.03 1wry h ALA 36 Ca -0.19 -0.50 0.00 0.00 0.00 0.00 0.00 54.91 54.22 1wry h ALA 36 Cb 1.85 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.55 1wry h ALA 36 CO 0.19 0.68 0.00 0.09 0.00 0.00 0.00 179.25 180.22 1wry n ASN 37 N -3.90 1.11 -3.90 0.00 3.02 0.22 -4.91 115.26 106.90 1wry n ASN 37 Ca -0.02 -1.47 -0.26 0.00 -0.03 0.00 0.00 54.58 52.80 1wry n ASN 37 Cb 0.56 -0.03 0.01 0.00 -0.61 0.00 0.00 39.78 39.71 1wry n ASN 37 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1wry n LYS 38 N -0.10 -4.27 -3.34 3.52 4.76 -0.73 -4.94 118.16 113.06 1wry n LYS 38 Ca 0.18 0.51 -0.31 0.00 -2.87 0.00 0.00 58.31 55.82 1wry n LYS 38 Cb 0.27 -5.00 -0.05 0.00 -1.84 0.00 0.00 35.03 28.41 1wry n LYS 38 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 1wry s ILE 39 N -3.65 4.91 -1.13 -0.18 1.01 0.44 -5.01 121.20 117.59 1wry s ILE 39 Ca 0.23 0.48 -0.15 0.00 0.00 0.00 0.00 60.65 61.20 1wry s ILE 39 Cb -0.12 -3.64 0.15 0.00 0.01 0.00 0.00 42.46 38.87 1wry s ILE 39 CO 0.86 -0.14 1.36 -0.83 0.00 0.00 0.00 174.94 176.18 1wry s GLY 40 N -2.50 2.23 0.49 6.18 0.00 -1.26 -4.72 107.32 107.73 1wry s GLY 40 Ca 0.48 -3.17 0.05 0.00 0.00 0.00 0.00 44.72 42.08 1wry s GLY 40 CO 0.23 2.07 0.19 -0.11 0.00 0.00 0.00 173.10 175.48 1wry s PHE 41 N 2.02 2.02 -0.01 1.90 -0.71 -1.26 -2.59 117.98 119.35 1wry s PHE 41 Ca 0.40 -0.80 0.03 0.00 -1.04 0.00 0.00 56.93 55.53 1wry s PHE 41 Cb -0.03 -1.83 -0.01 0.00 -1.21 0.00 0.00 43.02 39.95 1wry s PHE 41 CO -0.03 -0.02 -0.11 -1.21 -1.34 0.00 0.00 175.22 172.51 1wry s GLU 42 N -4.02 0.95 -0.39 1.99 2.02 0.54 -4.85 118.70 114.94 1wry s GLU 42 Ca 0.27 -0.39 -0.19 0.00 0.02 0.00 0.00 54.97 54.67 1wry s GLU 42 Cb 0.01 -0.91 0.01 0.00 0.10 0.00 0.00 34.13 33.34 1wry s GLU 42 CO 0.16 0.22 0.55 -1.21 0.02 0.00 0.00 175.26 175.00 1wry s GLU 43 N -0.18 3.42 -0.21 1.61 2.02 -1.26 -0.94 118.70 123.16 1wry s GLU 43 Ca 0.03 -0.32 -0.03 0.00 0.02 0.00 0.00 54.97 54.67 1wry s GLU 43 Cb -0.05 -3.88 -0.00 0.00 0.10 0.00 0.00 34.13 30.29 1wry s GLU 43 CO -0.00 -0.81 -0.07 0.15 0.02 0.00 0.00 175.26 174.55 1wry s LYS 44 N 2.52 3.32 0.00 1.61 -0.14 0.21 -4.96 119.74 122.31 1wry s LYS 44 Ca 0.19 -0.65 -0.18 0.00 -1.36 0.00 0.00 55.97 53.97 1wry s LYS 44 Cb -0.15 -2.94 -0.06 0.00 -1.68 0.00 0.00 37.83 33.00 1wry s LYS 44 CO 0.15 -0.20 0.50 0.34 -0.76 0.00 0.00 175.35 175.39 1wry s ASP 45 N 1.45 6.89 -0.10 2.83 2.15 -1.25 0.19 116.67 128.83 1wry s ASP 45 Ca 0.06 1.06 0.13 0.00 0.43 0.00 0.00 52.55 54.23 1wry s ASP 45 Cb -0.14 -2.31 -0.19 0.00 -0.30 0.00 0.00 42.92 39.98 1wry s ASP 45 CO -0.05 0.21 0.14 2.30 -0.17 0.00 0.00 175.17 177.61 1wry n ILE 46 N 2.28 0.63 0.13 4.11 -5.35 0.59 -3.88 119.36 117.87 1wry n ILE 46 Ca -0.10 -0.51 -0.13 0.00 -0.27 0.00 0.00 62.75 61.74 1wry n ILE 46 Cb 0.51 -0.37 -0.07 0.00 -1.74 0.00 0.00 39.64 37.97 1wry n ILE 46 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1wry h ALA 47 N 0.92 -0.94 -1.23 -1.28 0.00 -1.86 -3.35 119.26 111.51 1wry h ALA 47 Ca -0.25 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.56 1wry h ALA 47 Cb 1.46 0.74 0.00 0.00 0.00 0.00 0.00 17.79 19.99 1wry h ALA 47 CO 0.01 -1.02 0.00 0.00 0.00 0.00 0.00 179.25 178.24 1wry n ALA 48 N -2.77 -0.09 -1.66 0.00 0.00 -1.26 -4.72 120.51 110.01 1wry n ALA 48 Ca -0.07 0.00 -0.45 0.00 0.00 0.00 0.00 53.44 52.92 1wry n ALA 48 Cb 0.32 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.74 1wry n ALA 48 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 1wry n ASN 49 N -1.38 3.79 -0.07 0.00 5.15 -1.25 -4.87 115.26 116.62 1wry n ASN 49 Ca 0.00 0.89 -0.11 0.00 -0.60 0.00 0.00 54.58 54.76 1wry n ASN 49 Cb 0.00 -1.46 -0.08 0.00 -0.53 0.00 0.00 39.78 37.72 1wry n ASN 49 CO 0.00 0.00 0.00 -0.08 1.40 0.00 0.00 177.26 178.58 1wry h GLU 50 N 10.25 0.00 -0.99 1.20 4.81 -1.85 -3.29 114.58 124.70 1wry h GLU 50 Ca -0.49 0.00 0.26 0.00 -0.13 0.00 0.00 59.36 59.00 1wry h GLU 50 Cb 1.26 0.00 -0.19 0.00 0.63 0.00 0.00 28.75 30.45 1wry h GLU 50 CO 0.95 0.62 -0.04 -0.85 -0.73 0.00 0.00 179.01 178.96 1wry n GLU 51 N -4.60 -0.08 0.08 1.92 0.28 -1.26 0.11 120.64 117.08 1wry n GLU 51 Ca -0.13 1.50 -0.12 0.00 -0.16 0.00 0.00 57.16 58.25 1wry n GLU 51 Cb 0.39 -2.36 -0.05 0.00 1.43 0.00 0.00 31.44 30.86 1wry n GLU 51 CO 0.00 0.00 0.00 -0.91 -0.16 0.00 0.00 177.13 176.06 1wry h ASN 52 N 0.00 -0.62 0.38 -1.84 4.21 -1.87 1.54 115.58 117.37 1wry h ASN 52 Ca 0.58 0.08 -0.02 0.00 1.21 0.00 0.00 56.30 58.15 1wry h ASN 52 Cb 1.13 0.25 0.00 0.00 -1.12 0.00 0.00 38.32 38.58 1wry h ASN 52 CO -0.95 -0.29 -0.18 -0.09 -1.29 0.00 0.00 177.43 174.62 1wry h ARG 53 N -0.37 -0.49 0.25 0.81 2.43 0.56 0.40 114.38 117.97 1wry h ARG 53 Ca 0.05 0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.24 1wry h ARG 53 Cb 0.42 0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 30.08 1wry h ARG 53 CO -0.16 -0.29 -0.21 -0.22 -1.51 0.00 0.00 179.97 177.58 1wry h LYS 54 N -0.57 -0.43 -0.61 0.20 3.64 0.10 0.69 116.57 119.60 1wry h LYS 54 Ca -0.05 0.03 0.07 0.00 -1.27 0.00 0.00 60.65 59.43 1wry h LYS 54 Cb 0.43 0.10 -0.10 0.00 -0.41 0.00 0.00 32.23 32.25 1wry h LYS 54 CO 0.09 -0.29 -0.52 2.35 -2.27 0.00 0.00 179.45 178.80 1wry h TRP 55 N -0.45 -1.60 -0.74 1.91 7.01 0.22 0.48 115.95 122.78 1wry h TRP 55 Ca -0.03 0.09 0.17 0.00 2.11 0.00 0.00 58.89 61.23 1wry h TRP 55 Cb 0.38 0.78 -0.12 0.00 -2.10 0.00 0.00 29.16 28.10 1wry h TRP 55 CO -0.10 -0.44 0.11 1.98 -2.79 0.00 0.00 178.44 177.20 1wry h MET 56 N -0.25 0.19 -1.01 2.65 4.05 0.01 0.41 114.93 120.98 1wry h MET 56 Ca 0.13 -0.01 0.03 0.00 -0.28 0.00 0.00 59.70 59.57 1wry h MET 56 Cb 0.55 -0.04 -0.06 0.00 -0.80 0.00 0.00 31.60 31.25 1wry h MET 56 CO -0.71 0.13 0.66 0.00 0.23 0.00 0.00 176.91 177.22 1wry h ARG 57 N 0.20 1.26 0.00 0.39 3.08 0.48 0.87 114.38 120.66 1wry h ARG 57 Ca 0.42 -0.08 0.00 0.00 0.07 0.00 0.00 59.98 60.39 1wry h ARG 57 Cb 0.73 -0.28 0.00 0.00 0.08 0.00 0.00 29.97 30.50 1wry h ARG 57 CO -0.57 0.84 0.00 0.93 -1.07 0.00 0.00 179.97 180.10 1wry h GLU 58 N 1.30 0.00 0.00 0.04 5.08 0.32 -3.19 114.58 118.13 1wry h GLU 58 Ca 0.39 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.48 1wry h GLU 58 Cb -0.05 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.16 1wry h GLU 58 CO -0.11 0.00 -1.48 0.09 -1.00 0.00 0.00 179.01 176.51 1wry n ASN 59 N -2.34 1.88 -4.48 1.42 5.03 0.51 -4.93 115.26 112.35 1wry n ASN 59 Ca 0.03 0.40 -0.54 0.00 0.87 0.00 0.00 54.58 55.34 1wry n ASN 59 Cb 0.31 -0.94 -0.06 0.00 -1.02 0.00 0.00 39.78 38.07 1wry n ASN 59 CO 0.00 0.00 0.00 0.52 -1.83 0.00 0.00 177.26 175.95 1wry n VAL 60 N -4.39 0.69 -2.42 2.41 0.31 0.27 -4.88 118.33 110.33 1wry n VAL 60 Ca -0.36 -0.17 -0.34 0.00 -0.01 0.00 0.00 64.34 63.46 1wry n VAL 60 Cb 0.72 -0.11 -0.02 0.00 -0.91 0.00 0.00 33.84 33.52 1wry n VAL 60 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 1wry s PRO 61 N -0.32 3.69 0.18 5.55 0.04 -1.26 -4.84 135.00 138.04 1wry s PRO 61 Ca 0.81 1.31 -0.11 0.00 0.04 0.00 0.00 61.00 63.04 1wry s PRO 61 Cb -1.12 -2.08 0.10 0.00 0.04 0.00 0.00 34.50 31.44 1wry s PRO 61 CO 0.56 -0.52 1.77 1.49 0.04 0.00 0.00 177.00 180.34 1wry h GLU 62 N 1.27 0.92 0.00 4.56 4.81 -1.92 0.79 114.58 125.01 1wry h GLU 62 Ca -0.49 -0.14 0.00 0.00 -0.13 0.00 0.00 59.36 58.60 1wry h GLU 62 Cb 1.22 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 30.43 1wry h GLU 62 CO 0.59 0.74 0.00 -0.97 -0.73 0.00 0.00 179.01 178.64 1wry h ASN 63 N 0.88 0.00 0.00 1.04 -1.24 -1.99 -0.06 115.58 114.21 1wry h ASN 63 Ca 0.22 0.00 -0.14 0.00 0.71 0.00 0.00 56.30 57.09 1wry h ASN 63 Cb 0.13 0.00 -0.03 0.00 0.73 0.00 0.00 38.32 39.15 1wry h ASN 63 CO -0.03 0.00 -1.85 -1.20 -1.29 0.00 0.00 177.43 173.07 1wry n SER 64 N -2.31 1.48 -4.76 1.15 7.64 -0.12 -5.00 113.62 111.70 1wry n SER 64 Ca -0.01 0.00 -0.39 0.00 1.01 0.00 0.00 58.87 59.48 1wry n SER 64 Cb 0.06 1.26 0.03 0.00 -1.01 0.00 0.00 64.21 64.55 1wry n SER 64 CO 0.00 0.00 0.00 -0.13 -3.01 0.00 0.00 175.04 171.90 1wry s ARG 65 N -2.69 3.41 0.00 1.43 0.52 0.26 -4.96 118.95 116.92 1wry s ARG 65 Ca -0.06 2.23 0.00 0.00 -0.52 0.00 0.00 55.73 57.38 1wry s ARG 65 Cb 0.07 -2.42 0.00 0.00 0.52 0.00 0.00 34.95 33.12 1wry s ARG 65 CO 0.61 -0.97 0.00 -0.35 0.02 0.00 0.00 175.30 174.61 1wry n PRO 66 N -0.66 -0.02 -0.04 3.54 -0.04 -1.26 -4.94 135.00 131.58 1wry n PRO 66 Ca 0.08 0.00 -0.12 0.00 -0.04 0.00 0.00 63.50 63.42 1wry n PRO 66 Cb 0.44 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.84 1wry n PRO 66 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wry h ALA 67 N -2.00 0.17 -1.11 0.55 0.00 -1.95 -3.47 119.26 111.45 1wry h ALA 67 Ca 0.00 -0.16 0.19 0.00 0.00 0.00 0.00 54.91 54.94 1wry h ALA 67 Cb 0.00 -0.05 -0.33 0.00 0.00 0.00 0.00 17.79 17.42 1wry h ALA 67 CO 0.00 -0.18 0.79 -0.08 0.00 0.00 0.00 179.25 179.78 1wry s THR 68 N -5.17 0.00 0.00 0.00 -1.32 -1.26 -5.02 115.64 102.87 1wry s THR 68 Ca -0.14 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.34 1wry s THR 68 Cb 0.06 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.05 1wry s THR 68 CO 0.70 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.72 1wry n GLY 69 N 2.31 1.73 1.30 6.08 0.00 -1.26 -5.05 105.19 110.31 1wry n GLY 69 Ca -0.14 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.03 1wry n GLY 69 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1wry n TYR 70 N -0.14 -3.24 -2.45 1.61 4.01 -1.26 -4.72 117.16 110.97 1wry n TYR 70 Ca 0.00 1.77 -0.42 0.00 -0.16 0.00 0.00 57.90 59.09 1wry n TYR 70 Cb 0.00 -2.95 -0.03 0.00 -0.31 0.00 0.00 39.34 36.05 1wry n TYR 70 CO 0.00 0.00 0.00 -1.25 -0.46 0.00 0.00 176.86 175.15 1wry s PRO 71 N -4.22 4.41 0.43 -0.72 0.04 -1.26 -4.69 135.00 128.99 1wry s PRO 71 Ca 0.00 1.71 -0.17 0.00 0.04 0.00 0.00 61.00 62.58 1wry s PRO 71 Cb 0.00 -3.44 -0.09 0.00 0.04 0.00 0.00 34.50 31.01 1wry s PRO 71 CO 0.00 -0.32 0.90 -0.51 0.04 0.00 0.00 177.00 177.11 1wry s LEU 72 N 1.51 3.85 0.87 -3.56 1.43 -1.26 -5.03 118.68 116.50 1wry s LEU 72 Ca 0.57 1.50 -0.12 0.00 -1.03 0.00 0.00 54.13 55.05 1wry s LEU 72 Cb -0.27 -4.37 0.12 0.00 0.03 0.00 0.00 46.19 41.69 1wry s LEU 72 CO 0.26 -0.41 1.12 -2.16 0.23 0.00 0.00 176.35 175.40 1wry s PRO 73 N -3.50 1.45 0.85 1.29 0.04 -1.26 -4.63 135.00 129.24 1wry s PRO 73 Ca 0.58 0.41 -0.12 0.00 0.04 0.00 0.00 61.00 61.91 1wry s PRO 73 Cb -0.10 -1.86 0.10 0.00 0.04 0.00 0.00 34.50 32.68 1wry s PRO 73 CO 0.22 -2.01 1.12 -1.25 0.04 0.00 0.00 177.00 175.12 1wry s PRO 74 N -5.24 1.65 -0.16 0.56 0.04 -1.26 -4.87 135.00 125.72 1wry s PRO 74 Ca 0.63 0.47 -0.04 0.00 0.04 0.00 0.00 61.00 62.10 1wry s PRO 74 Cb -0.15 -1.88 0.06 0.00 0.04 0.00 0.00 34.50 32.57 1wry s PRO 74 CO 0.54 -1.88 0.07 -0.65 0.04 0.00 0.00 177.00 175.11 1wry s GLN 75 N -5.22 0.23 0.10 4.56 -1.52 -1.14 -3.77 119.66 112.90 1wry s GLN 75 Ca 0.62 -0.12 -0.24 0.00 -1.95 0.00 0.00 55.36 53.67 1wry s GLN 75 Cb -0.14 -1.75 -0.07 0.00 -0.22 0.00 0.00 33.01 30.83 1wry s GLN 75 CO 0.54 -0.62 0.72 0.42 -0.25 0.00 0.00 175.29 176.10 1wry s ILE 76 N 2.06 4.57 -0.09 1.08 1.09 -0.41 0.60 121.20 130.10 1wry s ILE 76 Ca 0.02 1.57 -0.04 0.00 -1.10 0.00 0.00 60.65 61.09 1wry s ILE 76 Cb -0.16 -4.08 0.04 0.00 -1.06 0.00 0.00 42.46 37.21 1wry s ILE 76 CO -0.08 0.48 0.19 -0.36 -0.10 0.00 0.00 174.94 175.07 1wry s PHE 77 N -0.77 -0.25 -0.80 3.97 0.08 0.33 -2.63 117.98 117.92 1wry s PHE 77 Ca 0.35 0.65 -0.24 0.00 0.12 0.00 0.00 56.93 57.81 1wry s PHE 77 Cb -0.21 -0.04 0.06 0.00 -0.57 0.00 0.00 43.02 42.26 1wry s PHE 77 CO 0.23 -0.21 1.20 1.21 -0.10 0.00 0.00 175.22 177.55 1wry s ASN 78 N 1.37 6.30 0.00 1.36 3.84 0.14 0.58 114.94 128.53 1wry s ASN 78 Ca -0.08 -1.06 0.00 0.00 0.21 0.00 0.00 52.86 51.94 1wry s ASN 78 Cb -0.11 -2.50 0.00 0.00 -0.55 0.00 0.00 41.25 38.09 1wry s ASN 78 CO -0.07 -1.54 0.00 -0.62 -2.79 0.00 0.00 177.10 172.08 1wry n GLU 79 N 8.35 0.00 0.00 0.43 1.02 -0.12 -1.43 120.64 128.89 1wry n GLU 79 Ca 0.10 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.24 1wry n GLU 79 Cb 0.48 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.90 1wry n GLU 79 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1wry n SER 80 N 1.14 0.00 -4.71 1.62 2.88 -1.26 -4.84 113.62 108.45 1wry n SER 80 Ca 0.00 0.00 -0.31 0.00 -1.33 0.00 0.00 58.87 57.23 1wry n SER 80 Cb 0.00 0.00 0.13 0.00 -0.75 0.00 0.00 64.21 63.59 1wry n SER 80 CO 0.00 0.00 0.00 -1.10 -1.23 0.00 0.00 175.04 172.71 1wry s GLN 81 N -1.00 1.50 0.02 -1.46 -1.52 -0.52 -4.99 119.66 111.70 1wry s GLN 81 Ca 0.00 1.23 -0.05 0.00 -1.95 0.00 0.00 55.36 54.59 1wry s GLN 81 Cb 0.00 -1.81 -0.05 0.00 -0.22 0.00 0.00 33.01 30.94 1wry s GLN 81 CO 0.00 -2.19 0.26 -0.47 -0.25 0.00 0.00 175.29 172.63 1wry s TYR 82 N -2.80 3.56 -0.01 0.91 6.14 -1.26 0.25 117.35 124.14 1wry s TYR 82 Ca 0.64 0.50 -0.04 0.00 0.64 0.00 0.00 57.07 58.81 1wry s TYR 82 Cb -0.20 -1.94 -0.02 0.00 0.42 0.00 0.00 41.96 40.23 1wry s TYR 82 CO 0.57 0.60 -0.08 0.54 0.64 0.00 0.00 175.55 177.82 1wry n ARG 83 N 0.90 0.12 0.00 4.97 5.12 -1.08 -4.80 116.66 121.90 1wry n ARG 83 Ca -0.10 0.05 0.00 0.00 -1.93 0.00 0.00 57.85 55.88 1wry n ARG 83 Cb 0.52 -0.71 0.00 0.00 -1.16 0.00 0.00 32.46 31.11 1wry n ARG 83 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1wry n GLY 84 N 2.86 -0.81 3.90 -0.13 0.00 -1.24 -5.03 105.19 104.74 1wry n GLY 84 Ca -0.07 -1.14 -0.25 0.00 0.00 0.00 0.00 46.02 44.56 1wry n GLY 84 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1wry s ASP 85 N 0.00 4.73 0.40 1.61 -4.77 -1.26 -1.29 116.67 116.08 1wry s ASP 85 Ca 0.00 -1.13 0.29 0.00 -3.30 0.00 0.00 52.55 48.41 1wry s ASP 85 Cb 0.00 0.22 1.35 0.00 -1.09 0.00 0.00 42.92 43.40 1wry s ASP 85 CO 0.00 -1.04 1.41 0.00 0.70 0.00 0.00 175.17 176.24 1wry n TYR 86 N -1.76 0.64 0.23 2.11 4.19 -1.25 0.16 117.16 121.48 1wry n TYR 86 Ca 0.01 0.64 -0.15 0.00 3.31 0.00 0.00 57.90 61.71 1wry n TYR 86 Cb 0.64 -1.07 -0.08 0.00 0.49 0.00 0.00 39.34 39.32 1wry n TYR 86 CO 0.00 0.00 0.00 -0.44 0.91 0.00 0.00 176.86 177.33 1wry h ASP 87 N 0.00 -0.49 0.25 2.98 5.19 -1.93 0.29 116.42 122.71 1wry h ASP 87 Ca 0.79 -0.06 -0.04 0.00 -0.62 0.00 0.00 57.03 57.10 1wry h ASP 87 Cb 2.56 0.13 -0.01 0.00 0.18 0.00 0.00 39.33 42.19 1wry h ASP 87 CO -0.42 -0.23 -0.19 0.00 -3.12 0.00 0.00 179.24 175.28 1wry h ALA 88 N -0.24 1.55 0.12 3.45 0.00 0.12 -1.28 119.26 122.99 1wry h ALA 88 Ca -0.06 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.68 1wry h ALA 88 Cb 0.52 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1wry h ALA 88 CO 0.10 0.23 -0.06 0.35 0.00 0.00 0.00 179.25 179.87 1wry h PHE 89 N 0.00 -0.15 -0.24 0.00 3.57 0.50 -1.47 116.94 119.14 1wry h PHE 89 Ca -0.00 -0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.49 1wry h PHE 89 Cb 0.36 0.05 -0.01 0.00 2.79 0.00 0.00 35.95 39.14 1wry h PHE 89 CO 0.00 0.23 0.15 0.35 -2.23 0.00 0.00 178.31 176.81 1wry h PHE 90 N -0.56 0.32 -0.17 0.41 3.57 -0.17 -0.52 116.94 119.81 1wry h PHE 90 Ca -0.02 0.00 0.04 0.00 3.53 0.00 0.00 57.97 61.53 1wry h PHE 90 Cb 0.45 -0.10 -0.04 0.00 2.79 0.00 0.00 35.95 39.04 1wry h PHE 90 CO 0.05 0.23 -0.09 1.49 -2.23 0.00 0.00 178.31 177.76 1wry h GLU 91 N 0.31 -0.07 0.00 1.11 4.81 -1.28 0.26 114.58 119.71 1wry h GLU 91 Ca 0.09 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.32 1wry h GLU 91 Cb 0.00 0.02 -0.00 0.00 0.63 0.00 0.00 28.75 29.40 1wry h GLU 91 CO -0.02 -0.05 -0.03 0.00 -0.73 0.00 0.00 179.01 178.18 1wry h ALA 92 N 1.07 1.50 0.21 2.92 0.00 -1.04 -1.38 119.26 122.55 1wry h ALA 92 Ca 0.10 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1wry h ALA 92 Cb 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1wry h ALA 92 CO -0.22 0.04 -0.10 -0.09 0.00 0.00 0.00 179.25 178.88 1wry h ARG 93 N 0.00 -0.27 -0.83 0.00 2.43 0.93 1.14 114.38 117.79 1wry h ARG 93 Ca -0.00 0.02 0.16 0.00 -0.81 0.00 0.00 59.98 59.35 1wry h ARG 93 Cb 0.09 0.06 -0.06 0.00 -0.42 0.00 0.00 29.97 29.64 1wry h ARG 93 CO 0.00 0.09 0.55 0.93 -1.51 0.00 0.00 179.97 180.03 1wry h GLU 94 N -0.93 0.48 -0.14 0.20 4.39 -0.24 1.44 114.58 119.78 1wry h GLU 94 Ca -0.03 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.64 1wry h GLU 94 Cb 0.48 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 29.02 1wry h GLU 94 CO 0.05 0.32 0.00 0.09 -1.16 0.00 0.00 179.01 178.31 1wry n ASN 95 N -4.51 0.89 -4.11 1.42 3.02 -0.56 -4.89 115.26 106.52 1wry n ASN 95 Ca 0.16 -1.83 -0.29 0.00 -0.03 0.00 0.00 54.58 52.60 1wry n ASN 95 Cb 0.55 -0.09 -0.05 0.00 -0.61 0.00 0.00 39.78 39.58 1wry n ASN 95 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1wry n ASN 96 N -0.09 -0.46 -1.61 6.41 4.13 0.49 -4.82 115.26 119.31 1wry n ASN 96 Ca 0.09 -1.09 0.04 0.00 1.68 0.00 0.00 54.58 55.30 1wry n ASN 96 Cb 0.17 -2.57 0.03 0.00 -1.54 0.00 0.00 39.78 35.87 1wry n ASN 96 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1wry n ALA 97 N -4.44 2.43 0.31 5.41 0.00 0.38 -4.38 120.51 120.22 1wry n ALA 97 Ca -0.24 -2.42 -0.17 0.00 0.00 0.00 0.00 53.44 50.61 1wry n ALA 97 Cb 0.65 -0.74 -0.09 0.00 0.00 0.00 0.00 19.45 19.27 1wry n ALA 97 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1wry h VAL 98 N 6.68 0.46 -0.99 0.00 2.07 -1.47 -0.88 116.25 122.12 1wry h VAL 98 Ca -0.21 -0.01 0.29 0.00 0.82 0.00 0.00 66.70 67.59 1wry h VAL 98 Cb 1.81 0.46 -0.14 0.00 -1.52 0.00 0.00 31.29 31.90 1wry h VAL 98 CO 0.11 0.00 0.55 1.88 0.02 0.00 0.00 177.57 180.13 1wry h TYR 99 N -0.75 0.92 -0.31 1.57 0.05 -1.90 1.19 116.97 117.75 1wry h TYR 99 Ca -0.08 0.04 -0.12 0.00 0.05 0.00 0.00 58.73 58.62 1wry h TYR 99 Cb 0.57 -0.24 -0.01 0.00 1.01 0.00 0.00 36.73 38.05 1wry h TYR 99 CO -0.04 -0.10 -0.31 0.00 -1.05 0.00 0.00 178.16 176.66 1wry h ALA 100 N 1.80 0.88 0.00 3.88 0.00 -1.63 1.06 119.26 125.26 1wry h ALA 100 Ca 0.69 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1wry h ALA 100 Cb 1.48 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 19.14 1wry h ALA 100 CO -0.57 0.63 0.00 0.34 0.00 0.00 0.00 179.25 179.65 1wry n PHE 101 N -4.08 0.00 0.25 0.00 7.35 0.39 -2.00 117.46 119.37 1wry n PHE 101 Ca -0.01 0.00 0.04 0.00 -0.76 0.00 0.00 57.45 56.73 1wry n PHE 101 Cb 0.47 -0.50 0.06 0.00 0.35 0.00 0.00 39.48 39.85 1wry n PHE 101 CO 0.00 0.00 0.00 1.28 -0.76 0.00 0.00 176.76 177.28 1wry n LEU 102 N -1.50 1.97 -0.81 -2.13 4.77 0.34 -4.78 117.00 114.86 1wry n LEU 102 Ca 0.05 -1.23 -0.11 0.00 -0.03 0.00 0.00 56.01 54.69 1wry n LEU 102 Cb 0.24 -0.04 -0.05 0.00 -2.33 0.00 0.00 43.42 41.24 1wry n LEU 102 CO 0.19 0.42 -0.10 0.61 -1.33 0.00 0.00 177.39 177.18 1wry n GLY 103 N 0.45 1.16 1.94 -0.72 0.00 -0.16 -4.91 105.19 102.95 1wry n GLY 103 Ca 0.06 -0.35 -0.12 0.00 0.00 0.00 0.00 46.02 45.61 1wry n GLY 103 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1wry n LEU 104 N -1.20 0.00 -4.56 0.99 4.77 0.35 -4.98 117.00 112.37 1wry n LEU 104 Ca -0.11 -1.03 -0.30 0.00 -0.03 0.00 0.00 56.01 54.54 1wry n LEU 104 Cb 0.40 -0.33 -0.10 0.00 -2.33 0.00 0.00 43.42 41.06 1wry n LEU 104 CO 0.16 -0.76 -0.43 -0.89 -1.33 0.00 0.00 177.39 174.14 1wry s THR 105 N -1.49 3.30 0.03 -5.08 2.01 -1.26 -4.32 115.64 108.84 1wry s THR 105 Ca 0.33 -1.27 -0.01 0.00 0.31 0.00 0.00 61.69 61.06 1wry s THR 105 Cb -0.02 -2.53 -0.04 0.00 0.01 0.00 0.00 72.50 69.92 1wry s THR 105 CO 0.22 0.13 0.19 0.00 -0.69 0.00 0.00 174.62 174.48 1wry s ALA 106 N -1.19 3.96 0.42 7.40 0.00 -1.26 -4.95 121.76 126.15 1wry s ALA 106 Ca 0.21 -0.81 -0.23 0.00 0.00 0.00 0.00 51.96 51.12 1wry s ALA 106 Cb -0.11 -1.83 -0.09 0.00 0.00 0.00 0.00 23.12 21.09 1wry s ALA 106 CO 0.13 0.79 1.05 -1.25 0.00 0.00 0.00 175.76 176.48 1wry s PRO 107 N -2.25 4.05 -0.44 0.00 0.04 -1.26 -4.91 135.00 130.24 1wry s PRO 107 Ca 0.31 1.48 -0.29 0.00 0.04 0.00 0.00 61.00 62.55 1wry s PRO 107 Cb -0.13 -2.41 0.01 0.00 0.04 0.00 0.00 34.50 32.01 1wry s PRO 107 CO 0.24 -0.23 1.42 -1.25 0.04 0.00 0.00 177.00 177.21 1wry s PRO 108 N -2.71 3.51 0.00 0.56 0.04 -1.26 -2.55 135.00 132.60 1wry s PRO 108 Ca 0.61 0.86 0.00 0.00 0.04 0.00 0.00 61.00 62.50 1wry s PRO 108 Cb -0.21 -4.05 0.00 0.00 0.04 0.00 0.00 34.50 30.29 1wry s PRO 108 CO 0.26 -1.65 0.00 0.41 0.04 0.00 0.00 177.00 176.06 1wry n GLY 109 N 5.13 1.51 3.64 0.56 0.00 -1.26 -5.10 105.19 109.66 1wry n GLY 109 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.89 1wry n GLY 109 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wry s SER 110 N -1.25 1.76 0.51 1.61 0.01 -1.06 -4.69 113.70 110.60 1wry s SER 110 Ca 0.00 0.90 0.30 0.00 1.31 0.00 0.00 55.95 58.46 1wry s SER 110 Cb 0.00 -1.37 1.17 0.00 0.21 0.00 0.00 66.02 66.04 1wry s SER 110 CO 0.00 -3.63 1.92 0.50 0.41 0.00 0.00 173.24 172.43 1wry h LYS 111 N -2.24 0.00 0.00 12.44 1.63 -1.95 0.24 116.57 126.69 1wry h LYS 111 Ca -0.50 0.00 -0.08 0.00 -0.85 0.00 0.00 60.65 59.22 1wry h LYS 111 Cb 1.32 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.93 1wry h LYS 111 CO 0.47 0.08 -0.38 0.93 -3.45 0.00 0.00 179.45 177.10 1wry h GLU 112 N 0.00 0.00 0.03 1.90 4.39 -1.87 -1.89 114.58 117.13 1wry h GLU 112 Ca -0.00 0.00 -0.38 0.00 0.34 0.00 0.00 59.36 59.32 1wry h GLU 112 Cb 0.61 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.20 1wry h GLU 112 CO 0.01 0.38 -2.33 0.00 -1.16 0.00 0.00 179.01 175.91 1wry n ALA 113 N -2.28 1.33 0.38 3.43 0.00 -0.85 -4.54 120.51 117.97 1wry n ALA 113 Ca 0.00 -1.01 -0.15 0.00 0.00 0.00 0.00 53.44 52.28 1wry n ALA 113 Cb 0.53 -0.28 -0.07 0.00 0.00 0.00 0.00 19.45 19.63 1wry n ALA 113 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1wry h GLU 114 N 0.02 -0.96 -6.31 0.00 5.08 -0.56 -3.48 114.58 108.37 1wry h GLU 114 Ca -0.53 0.07 -0.03 0.00 -1.00 0.00 0.00 59.36 57.87 1wry h GLU 114 Cb 1.98 0.22 0.00 0.00 0.50 0.00 0.00 28.75 31.45 1wry h GLU 114 CO -0.03 -0.64 -1.01 0.28 -1.00 0.00 0.00 179.01 176.61 1wry n VAL 115 N -4.74 -2.77 -3.22 3.13 0.31 -0.71 -4.99 118.33 105.33 1wry n VAL 115 Ca -0.12 0.55 -0.01 0.00 -0.01 0.00 0.00 64.34 64.75 1wry n VAL 115 Cb 0.40 -3.29 -0.03 0.00 -0.91 0.00 0.00 33.84 30.00 1wry n VAL 115 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 1wry s SER 116 N -1.08 -0.76 0.00 4.52 0.15 -1.26 -5.14 113.70 110.14 1wry s SER 116 Ca 0.03 0.44 0.00 0.00 0.70 0.00 0.00 55.95 57.12 1wry s SER 116 Cb -0.00 1.73 0.00 0.00 -1.71 0.00 0.00 66.02 66.03 1wry s SER 116 CO 0.11 -0.29 0.00 0.61 1.20 0.00 0.00 173.24 174.87 1wry n GLY 117 N 5.40 2.32 3.80 9.45 0.00 -1.26 -5.17 105.19 119.74 1wry n GLY 117 Ca -0.01 -0.56 -0.30 0.00 0.00 0.00 0.00 46.02 45.15 1wry n GLY 117 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1wry s PRO 118 N -2.00 2.01 -0.12 1.61 0.04 -1.26 -4.67 135.00 130.61 1wry s PRO 118 Ca 0.00 0.61 -0.08 0.00 0.04 0.00 0.00 61.00 61.56 1wry s PRO 118 Cb 0.00 -1.91 0.03 0.00 0.04 0.00 0.00 34.50 32.66 1wry s PRO 118 CO 0.00 -1.67 0.17 0.45 0.04 0.00 0.00 177.00 175.99 1wry n SER 119 N -3.46 -2.83 -3.67 6.66 2.88 -1.26 -5.05 113.62 106.89 1wry n SER 119 Ca 0.07 1.24 -0.09 0.00 -1.33 0.00 0.00 58.87 58.76 1wry n SER 119 Cb 0.57 -4.06 -0.09 0.00 -0.75 0.00 0.00 64.21 59.87 1wry n SER 119 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1wry s SER 120 N -0.44 -0.54 0.00 -3.46 1.04 -1.26 -5.19 113.70 103.84 1wry s SER 120 Ca -0.19 1.05 0.00 0.00 0.48 0.00 0.00 55.95 57.29 1wry s SER 120 Cb 0.01 1.12 0.00 0.00 0.10 0.00 0.00 66.02 67.26 1wry s SER 120 CO 0.52 -0.21 0.04 0.61 0.98 0.00 0.00 173.24 175.17