#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3nwh n ALA 48 N 0.00 4.47 -0.05 7.82 0.00 -1.26 -4.12 120.51 127.38 3nwh n ALA 48 Ca 0.00 -2.02 -0.22 0.00 0.00 0.00 0.00 53.44 51.20 3nwh n ALA 48 Cb 0.00 -1.26 -0.13 0.00 0.00 0.00 0.00 19.45 18.06 3nwh n ALA 48 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 3nwh n ASN 49 N -0.33 2.02 -0.24 0.00 2.85 -1.26 -3.15 115.26 115.15 3nwh n ASN 49 Ca 0.38 0.27 0.16 0.00 -0.11 0.00 0.00 54.58 55.28 3nwh n ASN 49 Cb 1.28 -0.88 0.45 0.00 1.24 0.00 0.00 39.78 41.88 3nwh n ASN 49 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 3nwh h SER 50 N -0.35 0.51 -0.09 1.20 0.02 -2.00 -1.27 113.55 111.57 3nwh h SER 50 Ca -0.42 0.04 -0.08 0.00 -0.84 0.00 0.00 61.79 60.49 3nwh h SER 50 Cb 1.76 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 64.24 3nwh h SER 50 CO -0.05 0.24 -0.25 -0.08 -1.14 0.00 0.00 176.83 175.55 3nwh h GLU 51 N 0.53 0.32 -0.51 3.45 4.22 -1.74 -0.60 114.58 120.25 3nwh h GLU 51 Ca 0.45 -0.23 -0.07 0.00 0.08 0.00 0.00 59.36 59.59 3nwh h GLU 51 Cb 0.93 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.20 3nwh h GLU 51 CO -0.19 0.84 0.06 0.00 -2.18 0.00 0.00 179.01 177.54 3nwh h ALA 52 N 0.48 0.68 -0.14 2.92 0.00 -1.49 -2.67 119.26 119.03 3nwh h ALA 52 Ca -0.01 -0.26 0.04 0.00 0.00 0.00 0.00 54.91 54.69 3nwh h ALA 52 Cb 0.86 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.42 3nwh h ALA 52 CO 0.05 0.44 -0.10 0.00 0.00 0.00 0.00 179.25 179.65 3nwh h ARG 54 N -0.10 -0.25 -0.07 0.00 9.65 -1.03 0.40 114.38 122.98 3nwh h ARG 54 Ca 0.09 0.02 0.02 0.00 -1.10 0.00 0.00 59.98 59.01 3nwh h ARG 54 Cb 0.23 0.06 -0.02 0.00 -1.39 0.00 0.00 29.97 28.84 3nwh h ARG 54 CO -0.21 -0.17 -0.07 -0.44 2.80 0.00 0.00 179.97 181.89 3nwh h ASP 55 N -0.26 -0.21 -0.94 -3.80 3.32 -1.13 0.10 116.42 113.49 3nwh h ASP 55 Ca 0.16 0.04 0.15 0.00 0.02 0.00 0.00 57.03 57.40 3nwh h ASP 55 Cb 0.57 0.11 -0.15 0.00 0.22 0.00 0.00 39.33 40.07 3nwh h ASP 55 CO -0.66 -0.10 -0.39 1.23 -1.72 0.00 0.00 179.24 177.61 3nwh h GLY 56 N -0.09 0.03 1.39 2.75 0.00 -0.41 0.21 103.07 106.96 3nwh h GLY 56 Ca 0.05 0.52 -0.06 0.00 0.00 0.00 0.00 47.33 47.84 3nwh h GLY 56 CO -0.13 -0.20 0.06 1.41 0.00 0.00 0.00 176.54 177.68 3nwh h LEU 57 N -0.02 0.71 0.11 3.11 3.38 0.72 -2.09 115.31 121.22 3nwh h LEU 57 Ca 0.33 -0.14 0.01 0.00 0.09 0.00 0.00 57.88 58.17 3nwh h LEU 57 Cb 0.59 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.13 3nwh h LEU 57 CO -0.95 0.74 -0.17 0.03 0.09 0.00 0.00 178.44 178.18 3nwh h ARG 58 N 0.72 -0.33 -0.95 1.13 3.08 0.11 -2.85 114.38 115.30 3nwh h ARG 58 Ca 0.15 0.02 0.06 0.00 0.07 0.00 0.00 59.98 60.28 3nwh h ARG 58 Cb 0.35 0.07 -0.06 0.00 0.08 0.00 0.00 29.97 30.42 3nwh h ARG 58 CO 0.01 -0.22 0.60 0.00 -1.07 0.00 0.00 179.97 179.29 3nwh h ALA 59 N 0.49 1.30 0.00 0.04 0.00 -0.99 0.21 119.26 120.32 3nwh h ALA 59 Ca 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3nwh h ALA 59 Cb 0.35 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3nwh h ALA 59 CO -0.09 0.39 0.00 0.28 0.00 0.00 0.00 179.25 179.83 3nwh n VAL 60 N -4.54 0.03 0.00 0.00 0.31 -0.80 -1.61 118.33 111.72 3nwh n VAL 60 Ca 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.47 3nwh n VAL 60 Cb 0.17 -0.23 0.00 0.00 -0.91 0.00 0.00 33.84 32.87 3nwh n VAL 60 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3nwh n GLU 62 N 0.64 0.00 -0.17 5.55 -0.58 0.75 -1.50 120.64 125.33 3nwh n GLU 62 Ca 0.00 0.00 -0.10 0.00 -0.42 0.00 0.00 57.16 56.64 3nwh n GLU 62 Cb 0.03 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 30.90 3nwh n GLU 62 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3nwh h ARG 64 N 0.66 -0.36 -0.69 0.00 3.08 -1.54 -1.46 114.38 114.07 3nwh h ARG 64 Ca 0.14 0.02 0.12 0.00 0.07 0.00 0.00 59.98 60.34 3nwh h ARG 64 Cb 0.42 0.08 -0.09 0.00 0.08 0.00 0.00 29.97 30.47 3nwh h ARG 64 CO 0.01 -0.20 0.25 -0.91 -1.07 0.00 0.00 179.97 178.05 3nwh h ASN 65 N -0.43 0.22 -0.14 7.04 2.35 -1.83 -2.40 115.58 120.39 3nwh h ASN 65 Ca -0.04 0.10 -0.01 0.00 -0.55 0.00 0.00 56.30 55.80 3nwh h ASN 65 Cb 0.32 0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.78 3nwh h ASN 65 CO 0.06 0.10 0.05 0.58 -1.65 0.00 0.00 177.43 176.57 3nwh h VAL 66 N 0.40 1.17 -0.07 2.81 2.07 -1.09 -0.14 116.25 121.40 3nwh h VAL 66 Ca 0.37 -0.52 0.02 0.00 0.82 0.00 0.00 66.70 67.39 3nwh h VAL 66 Cb 0.53 1.24 -0.00 0.00 -1.52 0.00 0.00 31.29 31.54 3nwh h VAL 66 CO -0.38 0.16 0.15 0.71 0.02 0.00 0.00 177.57 178.23 3nwh h THR 67 N 0.06 0.23 0.60 2.57 1.35 -1.05 -0.72 112.91 115.95 3nwh h THR 67 Ca 0.05 0.00 -0.03 0.00 -0.55 0.00 0.00 66.41 65.88 3nwh h THR 67 Cb 0.20 0.87 0.01 0.00 -1.73 0.00 0.00 68.15 67.49 3nwh h THR 67 CO -0.00 0.00 -0.29 -0.74 -0.25 0.00 0.00 175.52 174.24 3nwh h HIS 68 N 0.00 -0.74 -0.71 4.73 6.17 -0.51 -0.47 115.15 123.62 3nwh h HIS 68 Ca 0.03 -0.02 0.06 0.00 0.71 0.00 0.00 60.37 61.15 3nwh h HIS 68 Cb 0.33 0.25 -0.05 0.00 2.52 0.00 0.00 27.41 30.45 3nwh h HIS 68 CO 0.00 -0.45 0.41 -0.07 0.71 0.00 0.00 177.93 178.53 3nwh h LEU 69 N -0.83 0.62 -0.41 0.26 3.38 -1.02 -2.59 115.31 114.73 3nwh h LEU 69 Ca -0.08 0.02 0.08 0.00 0.09 0.00 0.00 57.88 58.00 3nwh h LEU 69 Cb 0.62 -0.10 -0.08 0.00 0.09 0.00 0.00 40.66 41.19 3nwh h LEU 69 CO 0.13 0.40 -0.14 0.25 0.09 0.00 0.00 178.44 179.18 3nwh h LEU 70 N 0.76 -0.50 -0.33 1.67 5.85 -1.22 0.17 115.31 121.70 3nwh h LEU 70 Ca 0.31 0.14 0.07 0.00 0.84 0.00 0.00 57.88 59.24 3nwh h LEU 70 Cb 0.17 0.30 -0.06 0.00 0.37 0.00 0.00 40.66 41.43 3nwh h LEU 70 CO -0.17 -0.18 -0.09 1.56 -0.34 0.00 0.00 178.44 179.22 3nwh h GLN 71 N -0.05 -0.01 -0.22 1.25 1.08 -0.69 -1.71 115.11 114.75 3nwh h GLN 71 Ca 0.20 0.00 -0.17 0.00 -1.45 0.00 0.00 58.65 57.24 3nwh h GLN 71 Cb 0.36 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.79 3nwh h GLN 71 CO -0.45 -0.01 -0.51 -0.56 -0.95 0.00 0.00 178.83 176.35 3nwh h GLN 72 N -0.01 0.74 -0.12 1.46 3.07 -0.92 -2.78 115.11 116.55 3nwh h GLN 72 Ca 0.16 -0.50 -0.02 0.00 0.09 0.00 0.00 58.65 58.38 3nwh h GLN 72 Cb 0.26 0.07 -0.01 0.00 0.08 0.00 0.00 27.48 27.88 3nwh h GLN 72 CO -0.35 1.12 -0.03 0.93 0.09 0.00 0.00 178.83 180.59 3nwh h GLU 73 N 0.46 0.16 -0.76 0.06 4.39 -0.63 0.30 114.58 118.58 3nwh h GLU 73 Ca -0.00 -0.02 0.01 0.00 0.34 0.00 0.00 59.36 59.68 3nwh h GLU 73 Cb 1.12 -0.03 -0.04 0.00 -0.10 0.00 0.00 28.75 29.70 3nwh h GLU 73 CO 0.11 0.22 0.49 -0.07 -1.16 0.00 0.00 179.01 178.60 3nwh h LEU 74 N 0.16 0.87 -0.77 1.33 3.38 -1.04 0.28 115.31 119.53 3nwh h LEU 74 Ca 0.04 -0.03 -0.08 0.00 0.09 0.00 0.00 57.88 57.90 3nwh h LEU 74 Cb 0.17 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 3nwh h LEU 74 CO 0.01 0.64 0.02 0.74 0.09 0.00 0.00 178.44 179.94 3nwh h THR 75 N 1.03 1.26 -0.49 0.22 2.02 -0.81 0.11 112.91 116.25 3nwh h THR 75 Ca 0.28 -1.07 -0.07 0.00 0.77 0.00 0.00 66.41 66.31 3nwh h THR 75 Cb -0.11 0.80 -0.02 0.00 -1.74 0.00 0.00 68.15 67.09 3nwh h THR 75 CO -0.06 0.39 0.01 -0.33 0.37 0.00 0.00 175.52 175.90 3nwh h GLU 76 N 0.88 0.85 -0.89 6.66 4.39 -0.72 -0.35 114.58 125.40 3nwh h GLU 76 Ca 0.17 -0.26 0.05 0.00 0.34 0.00 0.00 59.36 59.65 3nwh h GLU 76 Cb 0.49 -0.08 -0.05 0.00 -0.10 0.00 0.00 28.75 29.01 3nwh h GLU 76 CO 0.02 0.88 0.58 0.00 -1.16 0.00 0.00 179.01 179.34 3nwh h ALA 77 N 0.93 1.47 -0.68 3.43 0.00 -0.37 -0.19 119.26 123.86 3nwh h ALA 77 Ca 0.14 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.93 3nwh h ALA 77 Cb 0.49 -0.30 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 3nwh h ALA 77 CO 0.02 0.42 0.11 0.37 0.00 0.00 0.00 179.25 180.18 3nwh h GLN 78 N 1.07 1.12 -0.84 0.00 4.15 -0.34 -2.56 115.11 117.70 3nwh h GLN 78 Ca 0.36 -0.30 0.01 0.00 0.77 0.00 0.00 58.65 59.50 3nwh h GLN 78 Cb 0.09 -0.13 -0.04 0.00 0.21 0.00 0.00 27.48 27.60 3nwh h GLN 78 CO -0.12 1.01 0.56 0.87 -1.93 0.00 0.00 178.83 179.22 3nwh h LYS 79 N 1.04 1.11 0.02 1.69 1.57 0.37 -2.51 116.57 119.85 3nwh h LYS 79 Ca 0.21 -0.07 0.02 0.00 -1.87 0.00 0.00 60.65 58.94 3nwh h LYS 79 Cb 0.44 -0.25 -0.03 0.00 0.08 0.00 0.00 32.23 32.46 3nwh h LYS 79 CO 0.01 0.73 -0.19 0.78 -0.57 0.00 0.00 179.45 180.21 3nwh h GLY 80 N 1.14 -0.28 1.89 3.86 0.00 -0.70 0.65 103.07 109.63 3nwh h GLY 80 Ca 0.31 0.23 -0.06 0.00 0.00 0.00 0.00 47.33 47.81 3nwh h GLY 80 CO -0.07 -0.18 -0.22 0.74 0.00 0.00 0.00 176.54 176.82 3nwh h PHE 81 N -0.32 0.15 -0.07 5.60 0.04 -1.30 -1.64 116.94 119.40 3nwh h PHE 81 Ca 0.05 -0.02 -0.24 0.00 2.80 0.00 0.00 57.97 60.56 3nwh h PHE 81 Cb 0.39 -0.04 0.01 0.00 2.20 0.00 0.00 35.95 38.51 3nwh h PHE 81 CO -0.23 0.35 -0.91 1.96 -0.60 0.00 0.00 178.31 178.88 3nwh h GLN 82 N 0.13 0.70 -0.47 1.51 4.20 -0.87 -0.65 115.11 119.66 3nwh h GLN 82 Ca 0.02 -0.66 -0.09 0.00 0.06 0.00 0.00 58.65 57.98 3nwh h GLN 82 Cb 0.46 0.17 -0.02 0.00 0.30 0.00 0.00 27.48 28.39 3nwh h GLN 82 CO 0.03 1.26 -0.06 -0.44 -0.67 0.00 0.00 178.83 178.95 3nwh h ASP 83 N 0.43 0.81 -0.29 1.46 3.32 -0.76 -1.55 116.42 119.83 3nwh h ASP 83 Ca -0.09 -0.23 -0.04 0.00 0.02 0.00 0.00 57.03 56.69 3nwh h ASP 83 Cb 1.55 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 40.86 3nwh h ASP 83 CO 0.18 0.91 0.06 0.58 -1.72 0.00 0.00 179.24 179.25 3nwh h VAL 84 N 0.75 1.19 -0.13 -1.35 2.07 -0.99 0.19 116.25 117.98 3nwh h VAL 84 Ca 0.13 -0.70 -0.05 0.00 0.82 0.00 0.00 66.70 66.91 3nwh h VAL 84 Cb 0.55 0.84 -0.00 0.00 -1.52 0.00 0.00 31.29 31.15 3nwh h VAL 84 CO 0.03 0.25 -0.10 -0.08 0.02 0.00 0.00 177.57 177.69 3nwh h GLU 85 N 0.55 0.31 -0.21 1.57 4.81 -0.67 -1.38 114.58 119.57 3nwh h GLU 85 Ca 0.13 -0.15 0.05 0.00 -0.13 0.00 0.00 59.36 59.26 3nwh h GLU 85 Cb 0.26 -0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.59 3nwh h GLU 85 CO 0.00 0.67 -0.11 0.00 -0.73 0.00 0.00 179.01 178.85 3nwh h ALA 86 N 0.63 0.06 -0.96 2.92 0.00 -1.01 -1.34 119.26 119.56 3nwh h ALA 86 Ca 0.03 0.08 0.02 0.00 0.00 0.00 0.00 54.91 55.04 3nwh h ALA 86 Cb 0.60 0.26 -0.05 0.00 0.00 0.00 0.00 17.79 18.59 3nwh h ALA 86 CO 0.03 -0.53 0.63 1.96 0.00 0.00 0.00 179.25 181.33 3nwh h GLN 87 N -0.09 1.22 0.00 0.00 4.20 -0.52 -1.90 115.11 118.03 3nwh h GLN 87 Ca 0.11 -0.07 -0.11 0.00 0.06 0.00 0.00 58.65 58.64 3nwh h GLN 87 Cb 0.26 -0.28 -0.02 0.00 0.30 0.00 0.00 27.48 27.75 3nwh h GLN 87 CO -0.26 0.81 -0.54 0.00 -0.67 0.00 0.00 178.83 178.17 3nwh h ALA 88 N 1.37 0.97 0.19 3.87 0.00 -0.90 -2.22 119.26 122.53 3nwh h ALA 88 Ca 0.36 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 3nwh h ALA 88 Cb -0.09 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.61 3nwh h ALA 88 CO -0.09 0.67 -0.09 0.00 0.00 0.00 0.00 179.25 179.74 3nwh h ALA 89 N 1.46 -0.25 -0.99 0.00 0.00 -0.50 -0.97 119.26 118.02 3nwh h ALA 89 Ca -0.01 -0.19 0.22 0.00 0.00 0.00 0.00 54.91 54.94 3nwh h ALA 89 Cb 1.04 0.10 -0.12 0.00 0.00 0.00 0.00 17.79 18.81 3nwh h ALA 89 CO 0.07 -0.45 0.57 1.15 0.00 0.00 0.00 179.25 180.60 3nwh h THR 90 N -0.64 0.59 0.00 0.00 2.02 -1.35 -0.95 112.91 112.58 3nwh h THR 90 Ca -0.03 -0.21 -0.05 0.00 0.77 0.00 0.00 66.41 66.89 3nwh h THR 90 Cb 0.46 -0.09 -0.01 0.00 -1.74 0.00 0.00 68.15 66.78 3nwh h THR 90 CO 0.04 0.11 -0.22 0.00 0.37 0.00 0.00 175.52 175.82 3nwh h ASN 92 N 0.00 -0.55 -0.37 0.00 -1.24 0.16 -2.86 115.58 110.72 3nwh h ASN 92 Ca -0.00 -0.03 0.03 0.00 0.71 0.00 0.00 56.30 57.02 3nwh h ASN 92 Cb 0.72 0.14 -0.04 0.00 0.73 0.00 0.00 38.32 39.86 3nwh h ASN 92 CO 0.03 -0.13 -0.22 1.57 -1.29 0.00 0.00 177.43 177.39 3nwh n HIS 93 N -5.21 -0.16 -0.34 0.67 -0.00 -0.85 -0.84 115.22 108.48 3nwh n HIS 93 Ca -0.09 0.47 0.11 0.00 0.46 0.00 0.00 57.72 58.67 3nwh n HIS 93 Cb 0.28 -0.46 0.29 0.00 -0.12 0.00 0.00 29.99 29.98 3nwh n HIS 93 CO 0.00 0.00 0.00 1.15 0.46 0.00 0.00 176.34 177.95 3nwh h THR 94 N 0.00 0.72 0.00 3.57 2.02 -1.15 -2.85 112.91 115.23 3nwh h THR 94 Ca 0.06 -0.25 0.00 0.00 0.77 0.00 0.00 66.41 66.99 3nwh h THR 94 Cb 0.15 -0.08 0.00 0.00 -1.74 0.00 0.00 68.15 66.48 3nwh h THR 94 CO -0.35 0.13 0.00 0.52 0.37 0.00 0.00 175.52 176.19 3nwh n VAL 95 N -4.79 0.57 0.00 3.16 0.31 -0.02 -0.25 118.33 117.31 3nwh n VAL 95 Ca 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.54 3nwh n VAL 95 Cb 0.52 -0.76 0.00 0.00 -0.91 0.00 0.00 33.84 32.70 3nwh n VAL 95 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3nwh n ALA 97 N 0.53 0.00 0.00 3.52 0.00 -1.08 -4.69 120.51 118.79 3nwh n ALA 97 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3nwh n ALA 97 Cb 0.33 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.78 3nwh n ALA 97 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3nwh n LEU 98 N 0.00 0.00 0.00 0.00 7.94 0.65 -0.37 117.00 125.23 3nwh n LEU 98 Ca 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.90 3nwh n LEU 98 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 3nwh n LEU 98 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.39 176.28 3nwh n ALA 100 N -0.24 0.00 -0.08 1.96 0.00 -1.26 -1.10 120.51 119.78 3nwh n ALA 100 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.38 3nwh n ALA 100 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3nwh n ALA 100 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.50 178.27 3nwh h SER 101 N 0.00 -0.10 -0.08 0.00 0.02 -1.12 -0.46 113.55 111.82 3nwh h SER 101 Ca 0.00 0.07 0.03 0.00 -0.84 0.00 0.00 61.79 61.05 3nwh h SER 101 Cb 0.00 0.11 -0.04 0.00 0.14 0.00 0.00 62.40 62.62 3nwh h SER 101 CO 0.00 -0.02 -0.13 0.25 -1.14 0.00 0.00 176.83 175.80 3nwh h LEU 102 N 0.10 -0.39 -0.29 5.07 5.85 -1.36 -0.57 115.31 123.72 3nwh h LEU 102 Ca 0.15 0.07 0.06 0.00 0.84 0.00 0.00 57.88 59.00 3nwh h LEU 102 Cb 0.19 0.18 -0.06 0.00 0.37 0.00 0.00 40.66 41.34 3nwh h LEU 102 CO -0.24 -0.17 -0.10 0.44 -0.34 0.00 0.00 178.44 178.02 3nwh h ASP 103 N -0.18 -0.36 -0.05 1.25 3.32 -1.71 -0.39 116.42 118.30 3nwh h ASP 103 Ca 0.07 0.10 0.04 0.00 0.02 0.00 0.00 57.03 57.26 3nwh h ASP 103 Cb 0.28 0.22 -0.05 0.00 0.22 0.00 0.00 39.33 40.00 3nwh h ASP 103 CO -0.18 -0.13 -0.22 0.00 -1.72 0.00 0.00 179.24 176.98 3nwh h ALA 104 N 1.22 -0.24 -0.29 3.45 0.00 -0.65 -0.55 119.26 122.20 3nwh h ALA 104 Ca 0.15 0.02 0.06 0.00 0.00 0.00 0.00 54.91 55.14 3nwh h ALA 104 Cb 0.27 0.40 -0.06 0.00 0.00 0.00 0.00 17.79 18.39 3nwh h ALA 104 CO -0.33 -0.70 -0.12 1.49 0.00 0.00 0.00 179.25 179.59 3nwh h GLU 105 N -0.32 -0.07 0.00 0.00 4.57 -0.62 -0.46 114.58 117.69 3nwh h GLU 105 Ca 0.08 0.01 0.03 0.00 -1.18 0.00 0.00 59.36 58.29 3nwh h GLU 105 Cb 0.42 0.02 -0.05 0.00 -0.16 0.00 0.00 28.75 28.98 3nwh h GLU 105 CO -0.23 -0.05 -0.28 -0.22 -1.18 0.00 0.00 179.01 177.05 3nwh h LYS 106 N -0.08 -0.41 -0.39 1.92 3.11 -0.62 -0.53 116.57 119.57 3nwh h LYS 106 Ca 0.15 0.03 0.08 0.00 -2.81 0.00 0.00 60.65 58.10 3nwh h LYS 106 Cb 0.30 0.09 -0.07 0.00 -1.00 0.00 0.00 32.23 31.55 3nwh h LYS 106 CO -0.34 -0.27 -0.10 0.00 -2.81 0.00 0.00 179.45 175.92 3nwh h ALA 107 N 0.36 0.25 0.30 5.00 0.00 -0.63 -0.41 119.26 124.14 3nwh h ALA 107 Ca 0.06 0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.13 3nwh h ALA 107 Cb 0.51 0.31 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 3nwh h ALA 107 CO -0.24 -0.46 -0.41 1.96 0.00 0.00 0.00 179.25 180.10 3nwh h GLN 108 N -0.01 -0.74 -0.79 0.00 4.20 -0.62 -0.38 115.11 116.78 3nwh h GLN 108 Ca 0.19 0.05 0.15 0.00 0.06 0.00 0.00 58.65 59.10 3nwh h GLN 108 Cb 0.30 0.17 -0.10 0.00 0.30 0.00 0.00 27.48 28.14 3nwh h GLN 108 CO -0.41 -0.49 0.33 0.78 -0.67 0.00 0.00 178.83 178.37 3nwh h GLY 109 N -0.77 1.23 0.91 3.46 0.00 -0.67 -0.59 103.07 106.64 3nwh h GLY 109 Ca -0.01 -0.16 -0.03 0.00 0.00 0.00 0.00 47.33 47.12 3nwh h GLY 109 CO -0.13 -0.12 -0.33 -1.61 0.00 0.00 0.00 176.54 174.36 3nwh h GLN 110 N 0.46 -0.88 -0.07 4.80 5.75 -0.65 -2.47 115.11 122.05 3nwh h GLN 110 Ca 0.44 0.06 0.02 0.00 -0.15 0.00 0.00 58.65 59.02 3nwh h GLN 110 Cb 0.70 0.20 -0.00 0.00 1.07 0.00 0.00 27.48 29.44 3nwh h GLN 110 CO -0.42 -0.56 0.21 -0.22 -2.65 0.00 0.00 178.83 175.19 3nwh h LYS 111 N -1.02 0.00 -0.74 1.69 3.11 -0.61 0.76 116.57 119.75 3nwh h LYS 111 Ca -0.09 0.00 -0.45 0.00 -2.81 0.00 0.00 60.65 57.30 3nwh h LYS 111 Cb 0.73 0.00 -0.25 0.00 -1.00 0.00 0.00 32.23 31.71 3nwh h LYS 111 CO 0.15 0.00 0.25 1.63 -2.81 0.00 0.00 179.45 178.67 3nwh n LYS 112 N -3.24 2.40 0.00 1.90 5.02 -0.27 -3.74 118.16 120.23 3nwh n LYS 112 Ca -0.01 -3.31 0.00 0.00 -2.02 0.00 0.00 58.31 52.97 3nwh n LYS 112 Cb 0.29 -2.10 0.00 0.00 -0.02 0.00 0.00 35.03 33.20 3nwh n LYS 112 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 3nwh n VAL 113 N -1.02 0.00 0.28 -0.18 0.31 0.22 -4.48 118.33 113.46 3nwh n VAL 113 Ca 0.49 0.00 0.17 0.00 -0.01 0.00 0.00 64.34 64.99 3nwh n VAL 113 Cb 1.11 -0.70 0.79 0.00 -0.91 0.00 0.00 33.84 34.14 3nwh n VAL 113 CO 0.00 0.00 0.00 -0.33 -1.32 0.00 0.00 176.83 175.18 3nwh h GLU 114 N 0.00 0.00 0.06 5.55 5.08 -1.66 0.47 114.58 124.08 3nwh h GLU 114 Ca 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3nwh h GLU 114 Cb 0.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.50 3nwh h GLU 114 CO 0.00 0.04 -0.03 0.93 -1.00 0.00 0.00 179.01 178.95 3nwh h GLU 115 N 0.00 -0.08 -0.87 2.33 5.08 -1.80 -3.20 114.58 116.03 3nwh h GLU 115 Ca -0.00 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3nwh h GLU 115 Cb 0.39 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 29.62 3nwh h GLU 115 CO 0.01 0.36 0.53 -0.07 -1.00 0.00 0.00 179.01 178.83 3nwh h LEU 116 N -0.55 1.04 -0.30 1.33 3.38 -1.42 -2.73 115.31 116.06 3nwh h LEU 116 Ca -0.01 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.90 3nwh h LEU 116 Cb 0.47 -0.26 0.00 0.00 0.09 0.00 0.00 40.66 40.96 3nwh h LEU 116 CO 0.01 0.80 -0.04 -1.84 0.09 0.00 0.00 178.44 177.46 3nwh n GLU 117 N -4.42 1.00 0.10 1.13 0.28 0.03 -1.82 120.64 116.94 3nwh n GLU 117 Ca 0.09 -0.30 -0.16 0.00 -0.16 0.00 0.00 57.16 56.63 3nwh n GLU 117 Cb 0.05 -1.49 -0.14 0.00 1.43 0.00 0.00 31.44 31.29 3nwh n GLU 117 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 177.13 177.75 3nwh h GLY 118 N 4.96 0.32 0.90 -1.84 0.00 -1.48 -3.16 103.07 102.76 3nwh h GLY 118 Ca 0.00 -0.82 -0.01 0.00 0.00 0.00 0.00 47.33 46.50 3nwh h GLY 118 CO 0.00 0.72 -0.17 0.83 0.00 0.00 0.00 176.54 177.92 3nwh h GLU 119 N 0.08 -0.41 -0.42 4.80 5.08 -1.20 -2.55 114.58 119.95 3nwh h GLU 119 Ca -0.16 0.03 0.06 0.00 -1.00 0.00 0.00 59.36 58.29 3nwh h GLU 119 Cb 1.99 0.09 -0.05 0.00 0.50 0.00 0.00 28.75 31.28 3nwh h GLU 119 CO 0.20 -0.27 0.11 0.82 -1.00 0.00 0.00 179.01 178.87 3nwh h ILE 120 N -0.43 0.82 -0.22 3.13 2.04 -1.42 -1.64 117.51 119.80 3nwh h ILE 120 Ca -0.02 -0.09 -0.09 0.00 1.00 0.00 0.00 64.86 65.66 3nwh h ILE 120 Cb 0.36 0.54 -0.00 0.00 -0.74 0.00 0.00 36.82 36.98 3nwh h ILE 120 CO 0.02 0.05 -0.20 0.71 0.00 0.00 0.00 178.15 178.72 3nwh h THR 121 N 0.25 1.32 -0.68 -0.27 1.35 -1.63 -1.53 112.91 111.72 3nwh h THR 121 Ca 0.20 -1.36 0.13 0.00 -0.55 0.00 0.00 66.41 64.83 3nwh h THR 121 Cb 0.22 1.72 -0.13 0.00 -1.73 0.00 0.00 68.15 68.23 3nwh h THR 121 CO -0.23 0.42 -0.22 0.74 -0.25 0.00 0.00 175.52 175.98 3nwh h THR 122 N 0.21 0.26 -0.71 6.82 2.02 -1.01 0.28 112.91 120.77 3nwh h THR 122 Ca 0.04 0.00 -0.04 0.00 0.77 0.00 0.00 66.41 67.17 3nwh h THR 122 Cb 0.75 0.26 -0.03 0.00 -1.74 0.00 0.00 68.15 67.39 3nwh h THR 122 CO 0.05 0.00 0.27 -0.07 0.37 0.00 0.00 175.52 176.14 3nwh h LEU 123 N -0.04 0.99 -0.91 2.58 3.38 -1.23 -1.51 115.31 118.58 3nwh h LEU 123 Ca 0.31 -0.18 0.03 0.00 0.09 0.00 0.00 57.88 58.13 3nwh h LEU 123 Cb 0.53 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.97 3nwh h LEU 123 CO -0.72 0.90 0.59 0.78 0.09 0.00 0.00 178.44 180.09 3nwh h ASN 124 N 1.02 1.00 0.00 -0.43 2.35 0.51 0.18 115.58 120.21 3nwh h ASN 124 Ca 0.24 -0.01 0.00 0.00 -0.55 0.00 0.00 56.30 55.97 3nwh h ASN 124 Cb 0.23 -0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.37 3nwh h ASN 124 CO -0.02 0.70 0.00 1.41 -1.65 0.00 0.00 177.43 177.87 3nwh n HIS 125 N -4.49 0.00 -0.31 1.19 8.25 0.05 0.23 115.22 120.14 3nwh n HIS 125 Ca 0.11 0.00 0.05 0.00 -0.26 0.00 0.00 57.72 57.62 3nwh n HIS 125 Cb 0.07 -0.46 0.12 0.00 1.12 0.00 0.00 29.99 30.84 3nwh n HIS 125 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3nwh n LYS 126 N -1.94 -0.08 -0.13 -0.41 5.02 -0.60 0.44 118.16 120.46 3nwh n LYS 126 Ca 0.00 1.33 -0.09 0.00 -2.02 0.00 0.00 58.31 57.53 3nwh n LYS 126 Cb 0.00 -1.98 -0.01 0.00 -0.02 0.00 0.00 35.03 33.02 3nwh n LYS 126 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 3nwh h LEU 127 N 0.00 0.51 -1.13 -0.35 5.85 -0.45 0.13 115.31 119.87 3nwh h LEU 127 Ca 0.41 -0.13 0.17 0.00 0.84 0.00 0.00 57.88 59.17 3nwh h LEU 127 Cb 0.62 -0.13 -0.09 0.00 0.37 0.00 0.00 40.66 41.43 3nwh h LEU 127 CO -0.88 0.50 0.61 -0.61 -0.34 0.00 0.00 178.44 177.73 3nwh h GLN 128 N 0.49 0.73 0.00 1.25 4.15 0.44 -1.05 115.11 121.12 3nwh h GLN 128 Ca 0.13 -0.04 -0.19 0.00 0.77 0.00 0.00 58.65 59.32 3nwh h GLN 128 Cb 0.13 -0.16 0.01 0.00 0.21 0.00 0.00 27.48 27.67 3nwh h GLN 128 CO -0.02 0.48 -0.73 -0.44 -1.93 0.00 0.00 178.83 176.20 3nwh h ASP 129 N 0.75 0.64 0.30 -0.69 5.19 0.13 -2.68 116.42 120.06 3nwh h ASP 129 Ca 0.52 -0.76 -0.08 0.00 -0.62 0.00 0.00 57.03 56.10 3nwh h ASP 129 Cb 0.83 -0.20 -0.01 0.00 0.18 0.00 0.00 39.33 40.13 3nwh h ASP 129 CO -0.30 1.31 -0.34 0.00 -3.12 0.00 0.00 179.24 176.80 3nwh h ALA 130 N 0.34 1.38 0.00 3.45 0.00 -0.32 0.21 119.26 124.33 3nwh h ALA 130 Ca -0.09 -0.32 -0.07 0.00 0.00 0.00 0.00 54.91 54.43 3nwh h ALA 130 Cb 1.42 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.14 3nwh h ALA 130 CO 0.14 0.45 -0.34 0.77 0.00 0.00 0.00 179.25 180.28 3nwh h SER 131 N 0.05 0.00 -0.02 0.00 0.02 -1.23 -1.51 113.55 110.86 3nwh h SER 131 Ca 0.00 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 3nwh h SER 131 Cb 0.63 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.17 3nwh h SER 131 CO 0.05 0.34 -0.04 0.00 -1.14 0.00 0.00 176.83 176.04 3nwh h ALA 132 N 1.66 0.03 -0.11 3.77 0.00 -0.68 -2.29 119.26 121.63 3nwh h ALA 132 Ca -0.00 -0.32 0.04 0.00 0.00 0.00 0.00 54.91 54.63 3nwh h ALA 132 Cb 0.82 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.56 3nwh h ALA 132 CO 0.04 -0.14 -0.15 0.93 0.00 0.00 0.00 179.25 179.93 3nwh h GLU 133 N -0.53 -0.18 -0.85 0.00 4.39 -0.96 0.19 114.58 116.65 3nwh h GLU 133 Ca -0.00 0.01 0.21 0.00 0.34 0.00 0.00 59.36 59.93 3nwh h GLU 133 Cb 0.64 0.04 -0.14 0.00 -0.10 0.00 0.00 28.75 29.19 3nwh h GLU 133 CO 0.01 -0.12 0.11 0.28 -1.16 0.00 0.00 179.01 178.12 3nwh h VAL 134 N -0.19 0.28 -0.23 3.13 2.07 -1.32 0.12 116.25 120.11 3nwh h VAL 134 Ca 0.09 -0.05 -0.19 0.00 0.82 0.00 0.00 66.70 67.37 3nwh h VAL 134 Cb 0.31 0.13 0.00 0.00 -1.52 0.00 0.00 31.29 30.22 3nwh h VAL 134 CO -0.22 0.02 -0.60 -0.33 0.02 0.00 0.00 177.57 176.47 3nwh h GLU 135 N 0.13 0.80 -0.82 1.57 4.39 -0.16 -1.03 114.58 119.47 3nwh h GLU 135 Ca 0.50 -0.56 0.09 0.00 0.34 0.00 0.00 59.36 59.73 3nwh h GLU 135 Cb 0.97 0.09 -0.07 0.00 -0.10 0.00 0.00 28.75 29.63 3nwh h GLU 135 CO -0.70 1.19 0.46 -0.09 -1.16 0.00 0.00 179.01 178.71 3nwh h ARG 136 N 0.55 0.76 0.15 2.33 2.43 0.10 -2.55 114.38 118.15 3nwh h ARG 136 Ca -0.01 -0.05 -0.29 0.00 -0.81 0.00 0.00 59.98 58.83 3nwh h ARG 136 Cb 1.22 -0.17 0.02 0.00 -0.42 0.00 0.00 29.97 30.61 3nwh h ARG 136 CO 0.13 0.50 -1.28 -0.07 -1.51 0.00 0.00 179.97 177.74 3nwh h LEU 137 N 0.78 0.58 0.24 3.80 3.38 -0.41 -1.40 115.31 122.27 3nwh h LEU 137 Ca 0.40 -0.60 -0.01 0.00 0.09 0.00 0.00 57.88 57.76 3nwh h LEU 137 Cb 0.37 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.93 3nwh h LEU 137 CO -0.25 1.45 -0.12 0.03 0.09 0.00 0.00 178.44 179.65 3nwh h ARG 138 N 0.12 -0.31 -0.58 1.13 3.08 -1.15 -2.00 114.38 114.67 3nwh h ARG 138 Ca -0.17 0.02 -0.02 0.00 0.07 0.00 0.00 59.98 59.88 3nwh h ARG 138 Cb 1.99 0.07 -0.03 0.00 0.08 0.00 0.00 29.97 32.08 3nwh h ARG 138 CO 0.22 -0.12 0.27 -0.09 -1.07 0.00 0.00 179.97 179.18 3nwh h ARG 139 N -0.44 0.81 -0.00 0.04 2.43 -1.48 -2.60 114.38 113.14 3nwh h ARG 139 Ca -0.03 -0.10 -0.22 0.00 -0.81 0.00 0.00 59.98 58.81 3nwh h ARG 139 Cb 0.33 -0.15 -0.00 0.00 -0.42 0.00 0.00 29.97 29.73 3nwh h ARG 139 CO 0.05 0.64 -0.92 1.49 -1.51 0.00 0.00 179.97 179.72 3nwh h GLU 140 N 0.81 0.37 -0.46 0.20 4.81 -1.20 -3.13 114.58 115.98 3nwh h GLU 140 Ca 0.20 -0.40 -0.14 0.00 -0.13 0.00 0.00 59.36 58.89 3nwh h GLU 140 Cb 0.10 0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.58 3nwh h GLU 140 CO -0.03 1.07 -0.26 -0.91 -0.73 0.00 0.00 179.01 178.16 3nwh h ASN 141 N 0.21 1.03 -0.21 1.04 4.21 -1.13 -2.75 115.58 117.98 3nwh h ASN 141 Ca -0.07 -0.41 0.02 0.00 1.21 0.00 0.00 56.30 57.05 3nwh h ASN 141 Cb 1.55 -0.28 -0.02 0.00 -1.12 0.00 0.00 38.32 38.44 3nwh h ASN 141 CO 0.16 1.22 0.06 1.56 -1.29 0.00 0.00 177.43 179.13 3nwh h GLN 142 N 0.84 0.15 -0.19 0.81 1.08 -1.49 -0.81 115.11 115.50 3nwh h GLN 142 Ca 0.10 -0.01 0.05 0.00 -1.45 0.00 0.00 58.65 57.34 3nwh h GLN 142 Cb 0.85 -0.03 -0.07 0.00 -0.05 0.00 0.00 27.48 28.18 3nwh h GLN 142 CO 0.08 0.10 -0.30 0.28 -0.95 0.00 0.00 178.83 178.03 3nwh h VAL 143 N 0.15 0.31 -0.59 -0.54 2.07 -1.47 0.49 116.25 116.68 3nwh h VAL 143 Ca 0.09 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.67 3nwh h VAL 143 Cb 0.07 0.31 -0.05 0.00 -1.52 0.00 0.00 31.29 30.10 3nwh h VAL 143 CO -0.11 0.00 0.30 -0.07 0.02 0.00 0.00 177.57 177.71 3nwh h LEU 144 N -0.34 0.41 -1.07 2.57 3.38 -1.19 0.19 115.31 119.26 3nwh h LEU 144 Ca 0.11 0.04 -0.09 0.00 0.09 0.00 0.00 57.88 58.03 3nwh h LEU 144 Cb 0.52 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 3nwh h LEU 144 CO -0.38 0.27 -0.45 0.77 0.09 0.00 0.00 178.44 178.74 3nwh h SER 145 N 0.55 0.00 -0.14 -0.43 4.64 -0.64 -2.91 113.55 114.63 3nwh h SER 145 Ca 0.27 0.00 -0.19 0.00 -0.47 0.00 0.00 61.79 61.39 3nwh h SER 145 Cb 0.20 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.30 3nwh h SER 145 CO -0.19 0.45 -0.67 0.58 -0.87 0.00 0.00 176.83 176.13 3nwh h VAL 146 N 0.00 1.31 0.00 0.95 2.07 0.13 -2.89 116.25 117.81 3nwh h VAL 146 Ca -0.00 -1.90 0.00 0.00 0.82 0.00 0.00 66.70 65.61 3nwh h VAL 146 Cb 0.83 2.04 0.00 0.00 -1.52 0.00 0.00 31.29 32.63 3nwh h VAL 146 CO 0.06 0.59 0.00 0.03 0.02 0.00 0.00 177.57 178.27 3nwh h ARG 147 N 0.40 0.00 0.07 1.57 3.08 -0.93 -2.37 114.38 116.19 3nwh h ARG 147 Ca -0.04 0.00 -0.34 0.00 0.07 0.00 0.00 59.98 59.67 3nwh h ARG 147 Cb 1.30 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 31.32 3nwh h ARG 147 CO 0.14 0.00 -1.90 -0.89 -1.07 0.00 0.00 179.97 176.25 3nwh n ILE 148 N -2.96 1.70 0.17 2.04 5.41 -1.11 -3.40 119.36 121.22 3nwh n ILE 148 Ca -0.02 -0.72 0.02 0.00 1.00 0.00 0.00 62.75 63.03 3nwh n ILE 148 Cb 0.08 -1.41 0.35 0.00 -0.71 0.00 0.00 39.64 37.96 3nwh n ILE 148 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3nwh h ALA 149 N 0.48 1.38 0.00 -1.39 0.00 -1.27 -3.22 119.26 115.24 3nwh h ALA 149 Ca -0.37 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.21 3nwh h ALA 149 Cb 2.03 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.76 3nwh h ALA 149 CO 0.08 0.46 0.00 -0.44 0.00 0.00 0.00 179.25 179.35 3nwh h ASP 150 N 0.04 0.00 -0.00 0.00 3.32 -1.45 -3.52 116.42 114.81 3nwh h ASP 150 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3nwh h ASP 150 Cb 0.64 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.19 3nwh h ASP 150 CO 0.05 0.00 0.00 0.29 -1.72 0.00 0.00 179.24 177.86