#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3iwh s SER 3 N 0.00 -0.16 -0.02 4.39 0.15 -1.26 -1.26 113.70 115.54 3iwh s SER 3 Ca 0.00 0.07 -0.02 0.00 0.70 0.00 0.00 55.95 56.70 3iwh s SER 3 Cb 0.00 0.32 0.00 0.00 -1.71 0.00 0.00 66.02 64.63 3iwh s SER 3 CO 0.00 -0.40 0.06 -0.51 1.20 0.00 0.00 173.24 173.59 3iwh s ILE 4 N -1.20 0.01 0.69 6.45 2.07 0.15 -4.89 121.20 124.48 3iwh s ILE 4 Ca -0.13 -0.08 -0.11 0.00 -1.41 0.00 0.00 60.65 58.93 3iwh s ILE 4 Cb -0.05 -0.12 0.00 0.00 0.13 0.00 0.00 42.46 42.42 3iwh s ILE 4 CO 0.03 -0.04 1.06 0.42 -1.91 0.00 0.00 174.94 174.50 3iwh s THR 5 N -0.10 3.99 0.33 4.00 -4.23 -1.26 -0.65 115.64 117.72 3iwh s THR 5 Ca -0.01 0.65 0.06 0.00 -1.18 0.00 0.00 61.69 61.20 3iwh s THR 5 Cb -0.01 -3.52 0.12 0.00 1.34 0.00 0.00 72.50 70.43 3iwh s THR 5 CO 0.00 -0.85 1.82 0.71 -0.54 0.00 0.00 174.62 175.76 3iwh h THR 6 N -0.64 1.23 -0.55 3.99 1.35 -1.94 -1.19 112.91 115.16 3iwh h THR 6 Ca -0.45 -1.02 -0.07 0.00 -0.55 0.00 0.00 66.41 64.33 3iwh h THR 6 Cb 1.22 1.23 -0.02 0.00 -1.73 0.00 0.00 68.15 68.85 3iwh h THR 6 CO 0.60 0.32 0.07 0.44 -0.25 0.00 0.00 175.52 176.71 3iwh h ASP 7 N 0.36 0.89 -0.39 5.36 3.32 -1.93 0.11 116.42 124.14 3iwh h ASP 7 Ca 0.07 -0.27 -0.13 0.00 0.02 0.00 0.00 57.03 56.72 3iwh h ASP 7 Cb 0.50 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.80 3iwh h ASP 7 CO 0.03 0.93 -0.24 -0.33 -1.72 0.00 0.00 179.24 177.91 3iwh h GLU 8 N 0.81 0.90 -0.27 3.56 5.08 -1.87 -1.45 114.58 121.33 3iwh h GLU 8 Ca 0.16 -0.39 -0.03 0.00 -1.00 0.00 0.00 59.36 58.11 3iwh h GLU 8 Cb 0.43 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 3iwh h GLU 8 CO 0.01 1.04 0.06 1.25 -1.00 0.00 0.00 179.01 180.38 3iwh h LEU 9 N 0.77 0.42 -1.08 1.33 5.85 -1.00 -2.85 115.31 118.75 3iwh h LEU 9 Ca 0.10 -0.24 0.15 0.00 0.84 0.00 0.00 57.88 58.73 3iwh h LEU 9 Cb 0.80 -0.11 -0.09 0.00 0.37 0.00 0.00 40.66 41.63 3iwh h LEU 9 CO 0.07 0.55 0.62 0.11 -0.34 0.00 0.00 178.44 179.44 3iwh h LYS 10 N 0.27 0.84 -0.03 1.25 1.57 -0.63 -0.86 116.57 118.98 3iwh h LYS 10 Ca 0.09 -0.05 0.01 0.00 -1.87 0.00 0.00 60.65 58.83 3iwh h LYS 10 Cb 0.29 -0.19 -0.00 0.00 0.08 0.00 0.00 32.23 32.41 3iwh h LYS 10 CO 0.00 0.55 0.03 -0.91 -0.57 0.00 0.00 179.45 178.56 3iwh h ASN 11 N 0.86 0.00 0.86 0.86 2.35 -1.03 0.18 115.58 119.66 3iwh h ASN 11 Ca 0.51 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.26 3iwh h ASN 11 Cb 0.66 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.03 3iwh h ASN 11 CO -0.28 0.00 0.00 0.29 -1.65 0.00 0.00 177.43 175.79 3iwh n LYS 12 N -4.07 0.03 0.30 0.81 5.02 -0.33 -1.68 118.16 118.24 3iwh n LYS 12 Ca -0.02 0.12 0.19 0.00 -2.02 0.00 0.00 58.31 56.57 3iwh n LYS 12 Cb 0.12 -1.54 0.92 0.00 -0.02 0.00 0.00 35.03 34.51 3iwh n LYS 12 CO 0.00 0.00 0.00 -0.07 -0.52 0.00 0.00 177.40 176.81 3iwh h LEU 13 N 0.00 0.00 -0.14 -0.35 3.38 -1.01 -2.25 115.31 114.94 3iwh h LEU 13 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 3iwh h LEU 13 Cb 0.43 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.18 3iwh h LEU 13 CO 0.00 0.03 -0.03 0.18 0.09 0.00 0.00 178.44 178.71 3iwh n LEU 14 N -3.22 0.25 -4.95 1.67 4.77 -0.67 -4.91 117.00 109.93 3iwh n LEU 14 Ca -0.01 0.04 -0.23 0.00 -0.03 0.00 0.00 56.01 55.77 3iwh n LEU 14 Cb 0.19 -0.13 -0.01 0.00 -2.33 0.00 0.00 43.42 41.15 3iwh n LEU 14 CO 0.25 0.04 0.17 -1.61 -1.33 0.00 0.00 177.39 174.91 3iwh s GLU 15 N -2.28 3.34 0.02 3.23 2.02 -0.85 -5.04 118.70 119.14 3iwh s GLU 15 Ca 0.37 -0.48 -0.28 0.00 0.02 0.00 0.00 54.97 54.59 3iwh s GLU 15 Cb 0.21 -2.67 -0.16 0.00 0.10 0.00 0.00 34.13 31.60 3iwh s GLU 15 CO 0.42 0.06 1.23 0.77 0.02 0.00 0.00 175.26 177.76 3iwh h SER 16 N 0.72 -0.74 -3.59 -0.19 0.02 -1.91 -3.43 113.55 104.42 3iwh h SER 16 Ca -0.49 -0.01 -0.51 0.00 -0.84 0.00 0.00 61.79 59.94 3iwh h SER 16 Cb 1.23 0.19 0.00 0.00 0.14 0.00 0.00 62.40 63.97 3iwh h SER 16 CO 0.59 -0.39 0.46 -1.59 -1.14 0.00 0.00 176.83 174.76 3iwh s LYS 17 N -4.94 4.62 0.42 3.45 -2.85 -1.26 -4.99 119.74 114.19 3iwh s LYS 17 Ca -0.15 1.69 -0.24 0.00 -1.00 0.00 0.00 55.97 56.26 3iwh s LYS 17 Cb 0.02 -3.28 -0.08 0.00 -2.06 0.00 0.00 37.83 32.43 3iwh s LYS 17 CO 0.48 0.12 1.14 -1.25 0.10 0.00 0.00 175.35 175.95 3iwh s PRO 18 N -0.46 3.99 0.07 1.78 0.05 -1.26 -5.00 135.00 134.16 3iwh s PRO 18 Ca 0.48 1.75 -0.06 0.00 0.05 0.00 0.00 61.00 63.23 3iwh s PRO 18 Cb -0.29 -2.57 -0.05 0.00 0.05 0.00 0.00 34.50 31.64 3iwh s PRO 18 CO 0.35 -0.35 0.31 0.14 0.05 0.00 0.00 177.00 177.50 3iwh s VAL 19 N -1.50 5.24 -0.41 -0.36 -7.23 -1.26 -5.05 120.40 109.83 3iwh s VAL 19 Ca 0.59 0.10 -0.20 0.00 -1.81 0.00 0.00 61.98 60.66 3iwh s VAL 19 Cb -0.28 -3.60 0.02 0.00 0.56 0.00 0.00 36.38 33.07 3iwh s VAL 19 CO 0.35 0.23 0.61 -1.10 -0.31 0.00 0.00 175.10 174.88 3iwh s GLN 20 N -2.14 3.38 -0.13 4.82 -1.52 -1.26 -5.01 119.66 117.79 3iwh s GLN 20 Ca 0.33 -0.29 -0.01 0.00 -1.95 0.00 0.00 55.36 53.44 3iwh s GLN 20 Cb -0.13 -3.91 -0.02 0.00 -0.22 0.00 0.00 33.01 28.73 3iwh s GLN 20 CO 0.20 -0.91 -0.10 0.42 -0.25 0.00 0.00 175.29 174.65 3iwh s ILE 21 N 2.71 3.31 -0.18 1.08 1.01 -1.26 -0.56 121.20 127.31 3iwh s ILE 21 Ca 0.22 -0.57 0.01 0.00 0.00 0.00 0.00 60.65 60.30 3iwh s ILE 21 Cb -0.14 -2.41 0.02 0.00 0.01 0.00 0.00 42.46 39.94 3iwh s ILE 21 CO 0.17 0.52 -0.19 -0.69 0.00 0.00 0.00 174.94 174.75 3iwh s VAL 22 N 0.26 2.17 -0.27 2.92 1.01 0.16 -0.61 120.40 126.04 3iwh s VAL 22 Ca -0.07 -0.91 -0.14 0.00 0.00 0.00 0.00 61.98 60.86 3iwh s VAL 22 Cb -0.15 -1.91 -0.04 0.00 0.00 0.00 0.00 36.38 34.28 3iwh s VAL 22 CO 0.05 0.53 0.32 -0.62 0.00 0.00 0.00 175.10 175.38 3iwh s ASP 23 N 1.25 6.19 -0.05 3.32 3.68 -0.12 -0.66 116.67 130.27 3iwh s ASP 23 Ca 0.04 0.20 0.14 0.00 2.13 0.00 0.00 52.55 55.05 3iwh s ASP 23 Cb -0.13 -2.18 0.42 0.00 -1.45 0.00 0.00 42.92 39.57 3iwh s ASP 23 CO -0.11 -0.14 1.35 1.33 0.13 0.00 0.00 175.17 177.72 3iwh n VAL 24 N 5.10 1.34 -0.94 1.11 0.24 -0.40 -1.52 118.33 123.26 3iwh n VAL 24 Ca -0.10 -1.20 -0.30 0.00 -2.04 0.00 0.00 64.34 60.70 3iwh n VAL 24 Cb 0.51 0.31 0.17 0.00 -1.47 0.00 0.00 33.84 33.36 3iwh n VAL 24 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 3iwh s ARG 25 N -1.45 0.76 0.88 7.34 0.52 -1.26 -4.43 118.95 121.31 3iwh s ARG 25 Ca 0.32 1.02 -0.11 0.00 -0.52 0.00 0.00 55.73 56.43 3iwh s ARG 25 Cb 0.20 -1.74 0.12 0.00 0.52 0.00 0.00 34.95 34.05 3iwh s ARG 25 CO 0.17 -2.64 1.09 0.95 0.02 0.00 0.00 175.30 174.89 3iwh s THR 26 N -2.76 2.74 0.35 0.02 -4.23 -1.26 -4.10 115.64 106.40 3iwh s THR 26 Ca 0.65 0.24 0.03 0.00 -1.18 0.00 0.00 61.69 61.43 3iwh s THR 26 Cb -0.21 -2.75 0.24 0.00 1.34 0.00 0.00 72.50 71.12 3iwh s THR 26 CO 0.59 -0.31 1.99 0.44 -0.54 0.00 0.00 174.62 176.78 3iwh h ASP 27 N -1.47 0.68 -0.86 3.99 3.32 -1.98 -1.10 116.42 118.99 3iwh h ASP 27 Ca -0.49 -0.04 -0.00 0.00 0.02 0.00 0.00 57.03 56.52 3iwh h ASP 27 Cb 1.28 -0.17 -0.04 0.00 0.22 0.00 0.00 39.33 40.61 3iwh h ASP 27 CO 0.55 0.53 0.52 -0.33 -1.72 0.00 0.00 179.24 178.80 3iwh h GLU 28 N 0.79 1.18 -0.02 3.56 5.08 -2.00 -2.21 114.58 120.97 3iwh h GLU 28 Ca 0.21 -0.10 -0.09 0.00 -1.00 0.00 0.00 59.36 58.37 3iwh h GLU 28 Cb -0.02 -0.25 0.01 0.00 0.50 0.00 0.00 28.75 28.99 3iwh h GLU 28 CO -0.04 0.82 -0.34 0.93 -1.00 0.00 0.00 179.01 179.38 3iwh h GLU 29 N 1.20 0.26 0.00 2.33 5.08 -1.66 -3.28 114.58 118.51 3iwh h GLU 29 Ca 0.31 -0.26 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 3iwh h GLU 29 Cb -0.05 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.27 3iwh h GLU 29 CO -0.06 0.96 0.00 1.79 -1.00 0.00 0.00 179.01 180.70 3iwh h THR 30 N -0.34 0.00 0.00 1.13 1.35 -1.19 -3.35 112.91 110.51 3iwh h THR 30 Ca -0.04 -0.37 -0.01 0.00 -0.55 0.00 0.00 66.41 65.44 3iwh h THR 30 Cb 1.06 1.31 -0.01 0.00 -1.73 0.00 0.00 68.15 68.79 3iwh h THR 30 CO 0.07 0.00 0.04 0.00 -0.25 0.00 0.00 175.52 175.37 3iwh n ALA 31 N -2.03 2.52 -2.82 6.62 0.00 -0.84 -3.92 120.51 120.05 3iwh n ALA 31 Ca 0.00 -0.14 -0.37 0.00 0.00 0.00 0.00 53.44 52.94 3iwh n ALA 31 Cb 0.25 -1.77 -0.06 0.00 0.00 0.00 0.00 19.45 17.86 3iwh n ALA 31 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 3iwh s GLY 33 N 2.13 2.16 0.21 0.00 0.00 -1.26 -4.87 107.32 105.70 3iwh s GLY 33 Ca 0.05 -0.61 -0.02 0.00 0.00 0.00 0.00 44.72 44.14 3iwh s GLY 33 CO 0.00 -0.22 0.17 -2.52 0.00 0.00 0.00 173.10 170.53 3iwh s TYR 34 N -0.74 1.09 0.10 1.90 -0.85 -0.31 -4.89 117.35 113.66 3iwh s TYR 34 Ca 0.14 -1.32 -0.31 0.00 -0.52 0.00 0.00 57.07 55.07 3iwh s TYR 34 Cb -0.12 -0.48 -0.07 0.00 0.38 0.00 0.00 41.96 41.67 3iwh s TYR 34 CO 0.04 -0.69 1.33 0.42 -1.52 0.00 0.00 175.55 175.13 3iwh s ILE 35 N -4.12 3.52 0.15 -3.49 1.01 -1.26 -0.08 121.20 116.94 3iwh s ILE 35 Ca 0.37 1.10 -0.34 0.00 0.00 0.00 0.00 60.65 61.77 3iwh s ILE 35 Cb 0.06 -3.70 -0.15 0.00 0.01 0.00 0.00 42.46 38.68 3iwh s ILE 35 CO 0.12 0.09 1.43 -2.65 0.00 0.00 0.00 174.94 173.93 3iwh n PRO 36 N 3.91 1.70 -0.88 2.79 -0.02 -1.26 -1.21 135.00 140.03 3iwh n PRO 36 Ca 0.11 0.61 0.00 0.00 -2.02 0.00 0.00 63.50 62.20 3iwh n PRO 36 Cb 0.44 -2.29 0.00 0.00 -0.02 0.00 0.00 33.50 31.62 3iwh n PRO 36 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 3iwh n ASN 37 N 2.79 0.00 -4.76 2.55 3.02 -1.26 -5.02 115.26 112.58 3iwh n ASN 37 Ca 0.16 0.00 -0.38 0.00 -0.03 0.00 0.00 54.58 54.33 3iwh n ASN 37 Cb 0.25 0.00 0.02 0.00 -0.61 0.00 0.00 39.78 39.45 3iwh n ASN 37 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3iwh s ALA 38 N -3.87 2.89 0.06 5.41 0.00 -0.35 -4.78 121.76 121.11 3iwh s ALA 38 Ca 0.00 1.22 -0.30 0.00 0.00 0.00 0.00 51.96 52.88 3iwh s ALA 38 Cb 0.00 -3.51 -0.05 0.00 0.00 0.00 0.00 23.12 19.56 3iwh s ALA 38 CO 0.00 -1.15 1.05 0.15 0.00 0.00 0.00 175.76 175.81 3iwh s LYS 39 N -2.82 4.56 -0.47 0.00 1.02 0.22 -4.91 119.74 117.35 3iwh s LYS 39 Ca 0.69 1.56 -0.16 0.00 0.02 0.00 0.00 55.97 58.07 3iwh s LYS 39 Cb -0.37 -3.39 0.06 0.00 -0.52 0.00 0.00 37.83 33.61 3iwh s LYS 39 CO 0.44 -0.04 0.44 -0.51 -0.92 0.00 0.00 175.35 174.76 3iwh s LEU 40 N 0.65 5.38 -0.34 3.17 1.43 -1.26 -0.95 118.68 126.76 3iwh s LEU 40 Ca 0.53 -1.15 -0.01 0.00 -1.03 0.00 0.00 54.13 52.47 3iwh s LEU 40 Cb -0.25 -2.25 0.12 0.00 0.03 0.00 0.00 46.19 43.84 3iwh s LEU 40 CO 0.30 -0.67 0.18 -0.63 0.23 0.00 0.00 176.35 175.75 3iwh s ILE 41 N 1.89 0.40 0.00 -0.59 1.01 -0.58 -4.99 121.20 118.34 3iwh s ILE 41 Ca 0.07 -1.56 0.00 0.00 0.00 0.00 0.00 60.65 59.16 3iwh s ILE 41 Cb -0.22 -1.31 0.00 0.00 0.01 0.00 0.00 42.46 40.94 3iwh s ILE 41 CO 0.09 -0.86 0.00 -2.65 0.00 0.00 0.00 174.94 171.52 3iwh n PRO 42 N 4.39 2.35 0.00 2.79 -0.02 -1.26 -4.06 135.00 139.20 3iwh n PRO 42 Ca 0.05 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.53 3iwh n PRO 42 Cb 0.39 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.87 3iwh n PRO 42 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 3iwh n ASP 44 N 0.00 0.00 -0.27 2.55 8.00 -1.26 -2.67 116.55 122.89 3iwh n ASP 44 Ca 0.00 0.00 0.05 0.00 0.71 0.00 0.00 54.79 55.55 3iwh n ASP 44 Cb 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 41.12 41.11 3iwh n ASP 44 CO 0.00 0.00 0.00 0.35 -0.39 0.00 0.00 177.20 177.16 3iwh n THR 45 N 0.00 0.00 -0.21 -3.53 -2.24 -1.26 -4.79 114.28 102.25 3iwh n THR 45 Ca 0.00 -0.43 -0.03 0.00 -2.27 0.00 0.00 64.05 61.32 3iwh n THR 45 Cb 0.00 1.14 0.07 0.00 -2.10 0.00 0.00 70.33 69.44 3iwh n THR 45 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 3iwh h ILE 46 N 1.33 1.01 0.00 2.28 1.08 -1.80 -1.57 117.51 119.84 3iwh h ILE 46 Ca 0.00 -0.23 0.00 0.00 -0.39 0.00 0.00 64.86 64.24 3iwh h ILE 46 Cb 0.36 0.28 0.00 0.00 -3.07 0.00 0.00 36.82 34.38 3iwh h ILE 46 CO 0.00 0.12 0.00 -2.65 -0.69 0.00 0.00 178.15 174.93 3iwh n PRO 47 N -4.78 0.15 -0.08 2.37 -0.02 -1.26 -0.98 135.00 130.40 3iwh n PRO 47 Ca 0.06 0.55 0.11 0.00 -2.02 0.00 0.00 63.50 62.21 3iwh n PRO 47 Cb 0.13 -1.90 0.36 0.00 -0.02 0.00 0.00 33.50 32.07 3iwh n PRO 47 CO 0.00 0.00 0.00 -0.25 1.98 0.00 0.00 175.50 177.23 3iwh n ASP 48 N -2.20 1.95 -1.47 2.55 8.00 -0.59 -4.28 116.55 120.50 3iwh n ASP 48 Ca -0.00 -1.73 0.03 0.00 0.71 0.00 0.00 54.79 53.80 3iwh n ASP 48 Cb 0.10 -0.11 0.06 0.00 -0.02 0.00 0.00 41.12 41.16 3iwh n ASP 48 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3iwh n ASN 49 N 0.51 1.34 -0.11 -2.24 3.02 -0.15 -4.81 115.26 112.82 3iwh n ASN 49 Ca 0.17 -2.46 0.12 0.00 -0.03 0.00 0.00 54.58 52.38 3iwh n ASN 49 Cb 0.38 -0.37 0.48 0.00 -0.61 0.00 0.00 39.78 39.66 3iwh n ASN 49 CO 0.00 0.00 0.00 -0.07 -2.62 0.00 0.00 177.26 174.57 3iwh h LEU 50 N 1.21 0.41 -0.96 3.41 3.38 -1.73 -1.12 115.31 119.91 3iwh h LEU 50 Ca -0.15 0.01 0.30 0.00 0.09 0.00 0.00 57.88 58.13 3iwh h LEU 50 Cb 1.63 -0.08 -0.15 0.00 0.09 0.00 0.00 40.66 42.15 3iwh h LEU 50 CO 0.11 0.25 0.39 0.78 0.09 0.00 0.00 178.44 180.06 3iwh h ASN 51 N 0.46 0.21 0.37 -0.43 4.21 -1.92 -1.98 115.58 116.49 3iwh h ASN 51 Ca 0.30 0.21 0.00 0.00 1.21 0.00 0.00 56.30 58.02 3iwh h ASN 51 Cb 0.56 0.24 0.00 0.00 -1.12 0.00 0.00 38.32 38.00 3iwh h ASN 51 CO -0.09 -0.20 0.00 -1.20 -1.29 0.00 0.00 177.43 174.65 3iwh n SER 52 N -5.18 0.13 -4.56 5.81 7.64 -0.42 -4.63 113.62 112.40 3iwh n SER 52 Ca 0.28 0.54 -0.31 0.00 1.01 0.00 0.00 58.87 60.39 3iwh n SER 52 Cb 0.89 -0.56 -0.11 0.00 -1.01 0.00 0.00 64.21 63.42 3iwh n SER 52 CO 0.00 0.00 0.00 -0.36 -3.01 0.00 0.00 175.04 171.67 3iwh s PHE 53 N -3.08 2.76 0.34 1.43 0.40 -0.75 -5.13 117.98 113.95 3iwh s PHE 53 Ca 0.04 -0.13 0.09 0.00 -0.60 0.00 0.00 56.93 56.33 3iwh s PHE 53 Cb 0.07 -1.52 -0.07 0.00 0.51 0.00 0.00 43.02 42.01 3iwh s PHE 53 CO 0.21 0.35 -0.07 0.54 0.70 0.00 0.00 175.22 176.95 3iwh s ASN 54 N -1.64 3.52 0.00 1.36 2.20 -1.26 -5.03 114.94 114.09 3iwh s ASN 54 Ca 0.18 -1.22 0.30 0.00 -0.94 0.00 0.00 52.86 51.18 3iwh s ASN 54 Cb -0.11 -0.31 1.58 0.00 -2.00 0.00 0.00 41.25 40.40 3iwh s ASN 54 CO 0.09 -0.27 2.05 0.29 -2.94 0.00 0.00 177.10 176.32 3iwh n LYS 55 N -0.77 0.87 0.02 3.55 5.02 -1.26 -3.34 118.16 122.25 3iwh n LYS 55 Ca -0.05 -0.16 0.11 0.00 -2.02 0.00 0.00 58.31 56.19 3iwh n LYS 55 Cb 0.64 -1.50 -0.08 0.00 -0.02 0.00 0.00 35.03 34.07 3iwh n LYS 55 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3iwh n ASN 56 N -0.93 0.42 -4.89 4.39 3.02 -1.26 -4.84 115.26 111.17 3iwh n ASN 56 Ca 0.19 -0.12 -0.23 0.00 -0.03 0.00 0.00 54.58 54.39 3iwh n ASN 56 Cb 0.20 1.30 -0.03 0.00 -0.61 0.00 0.00 39.78 40.64 3iwh n ASN 56 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3iwh s GLU 57 N -3.35 3.20 -0.11 3.52 2.02 -1.21 -5.10 118.70 117.67 3iwh s GLU 57 Ca -0.02 -0.84 -0.11 0.00 0.02 0.00 0.00 54.97 54.03 3iwh s GLU 57 Cb 0.14 -2.77 -0.05 0.00 0.10 0.00 0.00 34.13 31.55 3iwh s GLU 57 CO 0.86 0.45 0.24 0.42 0.02 0.00 0.00 175.26 177.24 3iwh s ILE 58 N -1.95 5.34 -0.13 -1.63 1.01 -1.26 -4.18 121.20 118.41 3iwh s ILE 58 Ca 0.33 0.43 0.02 0.00 0.00 0.00 0.00 60.65 61.43 3iwh s ILE 58 Cb -0.09 -3.54 -0.00 0.00 0.01 0.00 0.00 42.46 38.84 3iwh s ILE 58 CO 0.27 0.53 -0.18 -0.31 0.00 0.00 0.00 174.94 175.24 3iwh s TYR 59 N -0.47 2.70 -0.28 3.97 2.02 0.43 -4.23 117.35 121.47 3iwh s TYR 59 Ca 0.16 -0.95 -0.12 0.00 -0.37 0.00 0.00 57.07 55.78 3iwh s TYR 59 Cb -0.13 -1.80 -0.04 0.00 -0.40 0.00 0.00 41.96 39.58 3iwh s TYR 59 CO 0.05 -0.39 0.26 0.71 -1.57 0.00 0.00 175.55 174.61 3iwh s TYR 60 N 0.50 3.23 -0.21 2.71 2.02 0.27 -0.80 117.35 125.08 3iwh s TYR 60 Ca -0.12 0.18 -0.07 0.00 -0.37 0.00 0.00 57.07 56.69 3iwh s TYR 60 Cb -0.17 -2.46 -0.04 0.00 -0.40 0.00 0.00 41.96 38.90 3iwh s TYR 60 CO 0.05 -0.21 0.07 0.42 -1.57 0.00 0.00 175.55 174.31 3iwh s ILE 61 N 1.86 4.63 -0.00 2.71 -1.09 0.17 -0.67 121.20 128.82 3iwh s ILE 61 Ca 0.10 -0.08 0.05 0.00 -2.23 0.00 0.00 60.65 58.49 3iwh s ILE 61 Cb -0.16 -3.12 -0.02 0.00 -1.58 0.00 0.00 42.46 37.59 3iwh s ILE 61 CO 0.11 0.41 -0.17 0.54 -1.23 0.00 0.00 174.94 174.60 3iwh s VAL 62 N 0.82 1.38 0.00 2.92 0.11 0.16 -1.49 120.40 124.30 3iwh s VAL 62 Ca 0.04 -0.81 0.00 0.00 -2.93 0.00 0.00 61.98 58.28 3iwh s VAL 62 Cb -0.14 -1.16 0.00 0.00 -1.53 0.00 0.00 36.38 33.56 3iwh s VAL 62 CO 0.02 0.34 0.00 0.00 -3.33 0.00 0.00 175.10 172.13 3iwh h ALA 64 N 1.00 0.80 0.00 0.00 0.00 -1.94 -3.40 119.26 115.72 3iwh h ALA 64 Ca 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 54.91 54.53 3iwh h ALA 64 Cb 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.63 3iwh h ALA 64 CO 0.00 0.65 0.00 0.41 0.00 0.00 0.00 179.25 180.31 3iwh n GLY 65 N -0.20 0.71 0.68 0.00 0.00 -1.26 -1.45 105.19 103.67 3iwh n GLY 65 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3iwh n GLY 65 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3iwh n GLY 66 N 0.00 0.82 0.06 -0.02 0.00 -1.26 -4.02 105.19 100.77 3iwh n GLY 66 Ca 0.00 -0.10 -0.06 0.00 0.00 0.00 0.00 46.02 45.87 3iwh n GLY 66 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3iwh n VAL 67 N -2.34 1.14 -0.32 1.61 0.31 -1.26 -4.00 118.33 113.46 3iwh n VAL 67 Ca 0.00 0.24 0.17 0.00 -0.01 0.00 0.00 64.34 64.75 3iwh n VAL 67 Cb 0.00 -2.17 0.42 0.00 -0.91 0.00 0.00 33.84 31.17 3iwh n VAL 67 CO 0.00 0.00 0.00 0.03 -1.32 0.00 0.00 176.83 175.54 3iwh h ARG 68 N -0.78 0.56 -0.15 5.55 3.08 -1.98 -1.95 114.38 118.71 3iwh h ARG 68 Ca 0.00 -0.03 -0.08 0.00 0.07 0.00 0.00 59.98 59.94 3iwh h ARG 68 Cb 0.64 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.55 3iwh h ARG 68 CO 0.00 0.37 -0.26 0.66 -1.07 0.00 0.00 179.97 179.67 3iwh h SER 69 N 0.58 0.27 -0.67 7.04 4.64 -1.90 -2.49 113.55 121.02 3iwh h SER 69 Ca 0.57 -0.08 -0.08 0.00 -0.47 0.00 0.00 61.79 61.73 3iwh h SER 69 Cb 1.15 -0.07 -0.03 0.00 -0.31 0.00 0.00 62.40 63.14 3iwh h SER 69 CO -0.33 0.53 0.11 0.00 -0.87 0.00 0.00 176.83 176.28 3iwh h ALA 70 N 1.49 0.89 -0.59 5.18 0.00 -1.48 -0.73 119.26 124.02 3iwh h ALA 70 Ca 0.04 -0.27 -0.09 0.00 0.00 0.00 0.00 54.91 54.59 3iwh h ALA 70 Cb 0.59 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 3iwh h ALA 70 CO 0.04 0.65 0.02 0.87 0.00 0.00 0.00 179.25 180.83 3iwh h LYS 71 N 1.03 1.01 -0.73 0.00 1.57 -1.46 -2.31 116.57 115.67 3iwh h LYS 71 Ca 0.20 -0.30 -0.04 0.00 -1.87 0.00 0.00 60.65 58.64 3iwh h LYS 71 Cb 0.44 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.61 3iwh h LYS 71 CO 0.01 0.98 0.29 0.28 -0.57 0.00 0.00 179.45 180.44 3iwh h VAL 72 N 0.93 1.25 -0.67 0.50 2.07 -1.15 -1.83 116.25 117.35 3iwh h VAL 72 Ca 0.17 -0.77 0.00 0.00 0.82 0.00 0.00 66.70 66.92 3iwh h VAL 72 Cb 0.52 0.37 -0.03 0.00 -1.52 0.00 0.00 31.29 30.63 3iwh h VAL 72 CO 0.03 0.31 0.44 0.58 0.02 0.00 0.00 177.57 178.95 3iwh h VAL 73 N 1.05 1.18 -0.80 2.57 2.07 -0.81 -0.55 116.25 120.96 3iwh h VAL 73 Ca 0.24 -0.34 -0.02 0.00 0.82 0.00 0.00 66.70 67.40 3iwh h VAL 73 Cb 0.20 0.20 -0.04 0.00 -1.52 0.00 0.00 31.29 30.13 3iwh h VAL 73 CO -0.02 0.18 0.41 -0.33 0.02 0.00 0.00 177.57 177.83 3iwh h GLU 74 N 0.92 1.13 -0.35 1.57 5.08 -1.11 -0.36 114.58 121.46 3iwh h GLU 74 Ca 0.25 -0.15 -0.08 0.00 -1.00 0.00 0.00 59.36 58.38 3iwh h GLU 74 Cb -0.09 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 28.94 3iwh h GLU 74 CO -0.05 0.86 -0.10 -0.92 -1.00 0.00 0.00 179.01 177.79 3iwh h TYR 75 N 1.12 0.77 -0.47 4.33 3.20 -1.07 -2.37 116.97 122.48 3iwh h TYR 75 Ca 0.28 -0.17 -0.12 0.00 3.14 0.00 0.00 58.73 61.86 3iwh h TYR 75 Cb 0.07 -0.19 -0.01 0.00 1.54 0.00 0.00 36.73 38.14 3iwh h TYR 75 CO 0.01 0.85 -0.17 -0.07 -1.64 0.00 0.00 178.16 177.13 3iwh h LEU 76 N 0.47 0.98 -0.31 2.82 3.38 -0.87 -2.90 115.31 118.87 3iwh h LEU 76 Ca 0.09 -0.38 0.06 0.00 0.09 0.00 0.00 57.88 57.74 3iwh h LEU 76 Cb 0.61 -0.27 -0.06 0.00 0.09 0.00 0.00 40.66 41.03 3iwh h LEU 76 CO 0.04 1.14 -0.10 -0.33 0.09 0.00 0.00 178.44 179.28 3iwh h GLU 77 N 0.80 -0.03 0.00 1.13 5.08 -1.04 -0.84 114.58 119.69 3iwh h GLU 77 Ca 0.11 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 3iwh h GLU 77 Cb 0.74 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.00 3iwh h GLU 77 CO 0.06 -0.02 0.00 0.00 -1.00 0.00 0.00 179.01 178.05 3iwh n ALA 78 N -2.61 1.13 -0.13 3.43 0.00 -0.90 -1.33 120.51 120.11 3iwh n ALA 78 Ca 0.00 0.17 0.06 0.00 0.00 0.00 0.00 53.44 53.68 3iwh n ALA 78 Cb 0.19 -1.31 0.16 0.00 0.00 0.00 0.00 19.45 18.50 3iwh n ALA 78 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3iwh n ASN 79 N -2.21 2.97 0.00 0.00 3.02 -0.63 -4.99 115.26 113.42 3iwh n ASN 79 Ca -0.01 -1.95 0.00 0.00 -0.03 0.00 0.00 54.58 52.59 3iwh n ASN 79 Cb 0.06 -0.24 0.00 0.00 -0.61 0.00 0.00 39.78 38.99 3iwh n ASN 79 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3iwh n GLY 80 N 0.67 0.67 3.30 7.41 0.00 -0.44 -5.04 105.19 111.76 3iwh n GLY 80 Ca 0.13 -0.70 -0.32 0.00 0.00 0.00 0.00 46.02 45.13 3iwh n GLY 80 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3iwh s ILE 81 N -2.00 2.37 -0.67 -0.61 1.01 -0.42 -4.75 121.20 116.14 3iwh s ILE 81 Ca 0.00 -0.93 -0.25 0.00 0.00 0.00 0.00 60.65 59.47 3iwh s ILE 81 Cb 0.00 -1.91 0.05 0.00 0.01 0.00 0.00 42.46 40.61 3iwh s ILE 81 CO 0.00 0.56 1.10 -0.62 0.00 0.00 0.00 174.94 175.98 3iwh s ASP 82 N 0.01 6.22 0.11 3.58 2.15 -1.26 -3.29 116.67 124.19 3iwh s ASP 82 Ca -0.08 -0.60 0.10 0.00 0.43 0.00 0.00 52.55 52.41 3iwh s ASP 82 Cb -0.15 -2.49 -0.04 0.00 -0.30 0.00 0.00 42.92 39.95 3iwh s ASP 82 CO 0.05 -1.56 -0.26 0.00 -0.17 0.00 0.00 175.17 173.24 3iwh s ALA 83 N 4.75 2.23 -0.04 3.66 0.00 -1.26 -0.43 121.76 130.66 3iwh s ALA 83 Ca 0.30 -1.38 0.01 0.00 0.00 0.00 0.00 51.96 50.89 3iwh s ALA 83 Cb -0.12 -0.37 0.02 0.00 0.00 0.00 0.00 23.12 22.65 3iwh s ALA 83 CO 0.15 0.50 -0.04 0.08 0.00 0.00 0.00 175.76 176.44 3iwh s VAL 84 N -1.03 0.52 0.12 0.00 1.01 0.02 -4.59 120.40 116.46 3iwh s VAL 84 Ca 0.12 -0.11 -0.30 0.00 0.00 0.00 0.00 61.98 61.69 3iwh s VAL 84 Cb -0.10 -0.55 -0.06 0.00 0.00 0.00 0.00 36.38 35.67 3iwh s VAL 84 CO 0.05 0.22 1.09 0.21 0.00 0.00 0.00 175.10 176.67 3iwh s ASN 85 N 0.92 7.27 -0.55 3.32 2.47 -0.39 -0.65 114.94 127.34 3iwh s ASN 85 Ca -0.11 1.97 -0.21 0.00 0.42 0.00 0.00 52.86 54.94 3iwh s ASN 85 Cb -0.14 -2.59 0.06 0.00 -1.45 0.00 0.00 41.25 37.13 3iwh s ASN 85 CO 0.00 -0.26 0.76 -0.69 -3.72 0.00 0.00 177.10 173.19 3iwh s VAL 86 N 0.25 4.67 0.24 -5.21 1.01 -0.56 -0.68 120.40 120.13 3iwh s VAL 86 Ca 0.51 -0.34 -0.30 0.00 0.00 0.00 0.00 61.98 61.86 3iwh s VAL 86 Cb -0.27 -4.43 -0.09 0.00 0.00 0.00 0.00 36.38 31.58 3iwh s VAL 86 CO 0.32 -1.01 1.15 -1.83 0.00 0.00 0.00 175.10 173.73 3iwh s GLU 87 N 3.15 4.57 0.00 2.72 -1.05 0.18 -2.12 118.70 126.15 3iwh s GLU 87 Ca 0.19 1.85 0.00 0.00 -0.15 0.00 0.00 54.97 56.86 3iwh s GLU 87 Cb -0.18 -3.21 0.00 0.00 -0.44 0.00 0.00 34.13 30.31 3iwh s GLU 87 CO 0.13 0.07 0.00 0.41 0.95 0.00 0.00 175.26 176.82 3iwh n GLY 88 N 1.58 2.59 5.29 -3.83 0.00 -1.26 -4.16 105.19 105.39 3iwh n GLY 88 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 3iwh n GLY 88 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3iwh n GLY 89 N -2.00 -0.03 4.53 -0.02 0.00 -0.90 -1.40 105.19 105.36 3iwh n GLY 89 Ca 0.00 0.19 0.00 0.00 0.00 0.00 0.00 46.02 46.21 3iwh n GLY 89 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 3iwh n HIS 91 N 0.00 0.00 -0.08 1.61 -0.00 -0.53 -1.85 115.22 114.37 3iwh n HIS 91 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 57.72 57.63 3iwh n HIS 91 Cb 0.00 0.00 0.07 0.00 -0.00 0.00 0.00 29.99 30.06 3iwh n HIS 91 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3iwh h ALA 92 N 0.00 0.82 -0.69 1.57 0.00 -1.51 -3.21 119.26 116.24 3iwh h ALA 92 Ca 0.00 -0.39 -0.07 0.00 0.00 0.00 0.00 54.91 54.45 3iwh h ALA 92 Cb 0.00 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3iwh h ALA 92 CO 0.00 0.64 0.15 2.35 0.00 0.00 0.00 179.25 182.40 3iwh h TRP 93 N 0.67 1.15 0.00 0.00 2.91 -1.63 -3.48 115.95 115.56 3iwh h TRP 93 Ca 0.08 -0.14 0.00 0.00 1.13 0.00 0.00 58.89 59.96 3iwh h TRP 93 Cb 0.79 -0.32 0.00 0.00 -0.51 0.00 0.00 29.16 29.12 3iwh h TRP 93 CO 0.04 0.94 0.00 0.41 -1.03 0.00 0.00 178.44 178.80 3iwh n GLY 94 N -0.68 -2.76 0.42 2.65 0.00 -1.22 -4.73 105.19 98.88 3iwh n GLY 94 Ca 0.05 -1.92 0.08 0.00 0.00 0.00 0.00 46.02 44.23 3iwh n GLY 94 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 3iwh n ASP 95 N 0.01 2.56 -4.89 1.61 5.68 -1.26 -4.86 116.55 115.40 3iwh n ASP 95 Ca 0.00 -3.27 -0.34 0.00 -0.50 0.00 0.00 54.79 50.67 3iwh n ASP 95 Cb 0.00 -0.49 -0.05 0.00 -1.14 0.00 0.00 41.12 39.44 3iwh n ASP 95 CO 0.00 0.00 0.00 -1.61 -1.33 0.00 0.00 177.20 174.26 3iwh s GLU 96 N -2.96 3.51 -0.95 0.11 0.41 -1.26 -4.48 118.70 113.07 3iwh s GLU 96 Ca 0.36 -0.17 0.00 0.00 -0.41 0.00 0.00 54.97 54.75 3iwh s GLU 96 Cb 0.32 -3.10 0.00 0.00 -1.78 0.00 0.00 34.13 29.57 3iwh s GLU 96 CO 0.02 0.68 0.00 0.41 -0.49 0.00 0.00 175.26 175.88 3iwh n GLY 97 N 1.18 0.96 3.92 -1.39 0.00 -1.26 -5.00 105.19 103.61 3iwh n GLY 97 Ca -0.12 -0.61 -0.26 0.00 0.00 0.00 0.00 46.02 45.03 3iwh n GLY 97 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3iwh s LEU 98 N -2.15 3.73 0.02 0.99 1.43 -1.26 -4.56 118.68 116.88 3iwh s LEU 98 Ca 0.00 0.67 0.01 0.00 -1.03 0.00 0.00 54.13 53.79 3iwh s LEU 98 Cb 0.00 -3.58 -0.04 0.00 0.03 0.00 0.00 46.19 42.60 3iwh s LEU 98 CO 0.00 -0.53 0.06 -0.70 0.23 0.00 0.00 176.35 175.41 3iwh s GLU 99 N -4.59 2.93 -0.05 1.70 2.12 0.89 -4.85 118.70 116.85 3iwh s GLU 99 Ca 0.45 -0.58 0.01 0.00 0.36 0.00 0.00 54.97 55.21 3iwh s GLU 99 Cb -0.10 -2.77 0.02 0.00 0.26 0.00 0.00 34.13 31.54 3iwh s GLU 99 CO 0.41 0.62 -0.07 0.96 -0.54 0.00 0.00 175.26 176.63 3iwh s ILE 100 N -1.23 0.74 -0.24 -3.70 -4.36 -1.26 -1.16 121.20 109.99 3iwh s ILE 100 Ca 0.24 -0.24 -0.25 0.00 -0.26 0.00 0.00 60.65 60.14 3iwh s ILE 100 Cb -0.12 -0.72 -0.00 0.00 1.25 0.00 0.00 42.46 42.87 3iwh s ILE 100 CO 0.15 0.27 0.84 -1.59 0.24 0.00 0.00 174.94 174.85 3iwh s LYS 101 N 0.82 4.19 0.00 0.37 -2.85 -1.26 -5.10 119.74 115.91 3iwh s LYS 101 Ca -0.12 0.96 0.00 0.00 -1.00 0.00 0.00 55.97 55.80 3iwh s LYS 101 Cb -0.15 -3.64 0.00 0.00 -2.06 0.00 0.00 37.83 31.98 3iwh s LYS 101 CO 0.01 -0.52 0.46 0.43 0.10 0.00 0.00 175.35 175.84