#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pn5 s ALA 60 N 0.00 1.44 -0.24 3.17 0.00 -1.26 -5.14 121.76 119.74 1pn5 s ALA 60 Ca 0.00 -1.77 0.02 0.00 0.00 0.00 0.00 51.96 50.21 1pn5 s ALA 60 Cb 0.00 1.27 0.05 0.00 0.00 0.00 0.00 23.12 24.44 1pn5 s ALA 60 CO 0.00 -0.55 -0.13 0.20 0.00 0.00 0.00 175.76 175.28 1pn5 s GLY 61 N -3.24 1.58 -0.81 0.00 0.00 -1.26 -5.05 107.32 98.54 1pn5 s GLY 61 Ca 0.38 -1.61 -0.25 0.00 0.00 0.00 0.00 44.72 43.25 1pn5 s GLY 61 CO 0.14 0.51 1.97 -0.32 0.00 0.00 0.00 173.10 175.40 1pn5 s GLY 62 N 1.16 0.09 -1.44 0.20 0.00 -1.26 -2.65 107.32 103.43 1pn5 s GLY 62 Ca -0.05 -1.21 -0.06 0.00 0.00 0.00 0.00 44.72 43.40 1pn5 s GLY 62 CO -0.07 3.54 0.53 0.00 0.00 0.00 0.00 173.10 177.11 1pn5 n ALA 63 N 14.08 -1.00 -2.19 3.20 0.00 -1.26 -4.89 120.51 128.44 1pn5 n ALA 63 Ca 0.36 0.20 -0.12 0.00 0.00 0.00 0.00 53.44 53.89 1pn5 n ALA 63 Cb 0.48 -3.38 -0.10 0.00 0.00 0.00 0.00 19.45 16.46 1pn5 n ALA 63 CO 0.00 0.00 0.00 1.67 0.00 0.00 0.00 177.50 179.17 1pn5 s TRP 64 N -3.06 1.08 0.00 0.00 1.48 -1.08 -4.65 118.94 112.71 1pn5 s TRP 64 Ca 0.32 -1.28 0.00 0.00 -1.06 0.00 0.00 56.10 54.09 1pn5 s TRP 64 Cb -0.16 -0.57 0.00 0.00 -1.16 0.00 0.00 33.47 31.58 1pn5 s TRP 64 CO 0.40 -0.53 0.00 0.41 -4.06 0.00 0.00 176.95 173.17 1pn5 n GLY 65 N -0.22 -1.66 0.32 3.67 0.00 -1.26 -4.21 105.19 101.84 1pn5 n GLY 65 Ca -0.02 0.72 0.20 0.00 0.00 0.00 0.00 46.02 46.92 1pn5 n GLY 65 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1pn5 h ARG 66 N 0.00 0.00 -0.82 1.61 3.08 -2.01 -2.09 114.38 114.15 1pn5 h ARG 66 Ca 0.00 0.00 0.17 0.00 0.07 0.00 0.00 59.98 60.22 1pn5 h ARG 66 Cb 0.00 0.00 -0.15 0.00 0.08 0.00 0.00 29.97 29.90 1pn5 h ARG 66 CO 0.00 0.00 -0.18 -0.07 -1.07 0.00 0.00 179.97 178.65 1pn5 h LEU 67 N 0.00 -0.71 -2.10 3.04 4.07 -2.00 -0.69 115.31 116.92 1pn5 h LEU 67 Ca 0.00 0.24 0.01 0.00 0.08 0.00 0.00 57.88 58.21 1pn5 h LEU 67 Cb 0.00 0.49 -0.00 0.00 1.08 0.00 0.00 40.66 42.23 1pn5 h LEU 67 CO -0.00 -0.27 0.01 0.00 -1.08 0.00 0.00 178.44 177.11 1pn5 h ALA 68 N 1.82 1.91 0.62 1.53 0.00 -1.69 -2.87 119.26 120.58 1pn5 h ALA 68 Ca 0.40 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 55.29 1pn5 h ALA 68 Cb 0.64 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.43 1pn5 h ALA 68 CO -0.83 -0.02 -0.35 0.00 0.00 0.00 0.00 179.25 178.04 1pn5 h TYR 70 N -0.91 0.00 -0.09 0.00 0.05 -1.60 -1.61 116.97 112.80 1pn5 h TYR 70 Ca -0.08 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.70 1pn5 h TYR 70 Cb 0.73 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.47 1pn5 h TYR 70 CO -0.08 0.00 0.00 1.28 -1.05 0.00 0.00 178.16 178.31 1pn5 n LEU 71 N -2.41 2.36 -0.00 3.88 4.32 -0.54 -4.44 117.00 120.16 1pn5 n LEU 71 Ca -0.01 -1.16 0.07 0.00 -0.02 0.00 0.00 56.01 54.89 1pn5 n LEU 71 Cb 0.06 -0.05 -0.10 0.00 -1.62 0.00 0.00 43.42 41.71 1pn5 n LEU 71 CO 0.12 0.46 -0.51 -0.62 -1.22 0.00 0.00 177.39 175.63 1pn5 n GLU 72 N 0.82 0.96 0.09 3.23 1.02 0.85 -3.50 120.64 124.10 1pn5 n GLU 72 Ca 0.09 -0.09 -0.04 0.00 -0.02 0.00 0.00 57.16 57.10 1pn5 n GLU 72 Cb 0.38 -1.27 0.16 0.00 -0.02 0.00 0.00 31.44 30.69 1pn5 n GLU 72 CO 0.00 0.00 0.00 0.27 1.18 0.00 0.00 177.13 178.58 1pn5 h PHE 73 N 0.00 0.27 -2.16 -0.32 -0.00 -1.77 -3.46 116.94 109.51 1pn5 h PHE 73 Ca 0.00 -0.09 -0.48 0.00 -0.00 0.00 0.00 57.97 57.40 1pn5 h PHE 73 Cb 0.54 -0.05 -0.03 0.00 -0.00 0.00 0.00 35.95 36.41 1pn5 h PHE 73 CO 0.00 0.71 -0.47 -0.48 -0.00 0.00 0.00 178.31 178.07 1pn5 s LEU 74 N -8.01 4.06 0.00 2.10 2.34 -1.26 -5.14 118.68 112.77 1pn5 s LEU 74 Ca -0.04 -0.10 0.00 0.00 0.06 0.00 0.00 54.13 54.05 1pn5 s LEU 74 Cb 0.12 -2.61 -0.00 0.00 -0.56 0.00 0.00 46.19 43.14 1pn5 s LEU 74 CO 0.79 -0.08 0.00 0.29 -1.06 0.00 0.00 176.35 176.29 1pn5 n LYS 75 N -1.32 1.53 -0.09 1.48 5.02 -1.26 -4.83 118.16 118.69 1pn5 n LYS 75 Ca -0.08 -0.23 0.23 0.00 -2.02 0.00 0.00 58.31 56.21 1pn5 n LYS 75 Cb 0.58 0.08 0.68 0.00 -0.02 0.00 0.00 35.03 36.35 1pn5 n LYS 75 CO 0.00 0.00 0.00 0.87 -0.52 0.00 0.00 177.40 177.75 1pn5 h LYS 76 N 0.00 0.06 -0.36 1.97 6.56 -1.94 0.15 116.57 123.00 1pn5 h LYS 76 Ca -0.02 -0.00 0.05 0.00 -1.06 0.00 0.00 60.65 59.62 1pn5 h LYS 76 Cb 0.08 -0.01 -0.06 0.00 -0.57 0.00 0.00 32.23 31.67 1pn5 h LYS 76 CO 0.04 0.04 -0.14 0.39 -2.06 0.00 0.00 179.45 177.71 1pn5 n GLU 77 N -4.36 -0.09 0.00 3.15 1.02 -1.26 -1.61 120.64 117.49 1pn5 n GLU 77 Ca 0.14 0.55 0.00 0.00 -0.02 0.00 0.00 57.16 57.83 1pn5 n GLU 77 Cb 0.73 -0.82 0.00 0.00 -0.02 0.00 0.00 31.44 31.32 1pn5 n GLU 77 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1pn5 n GLU 78 N -4.53 2.92 -0.16 3.49 -0.58 -0.56 -4.62 120.64 116.60 1pn5 n GLU 78 Ca 0.04 0.00 0.02 0.00 -0.42 0.00 0.00 57.16 56.79 1pn5 n GLU 78 Cb 0.14 -0.91 0.30 0.00 -0.57 0.00 0.00 31.44 30.39 1pn5 n GLU 78 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1pn5 h LEU 79 N 0.00 0.76 -0.21 -4.62 7.12 -0.70 0.19 115.31 117.85 1pn5 h LEU 79 Ca 0.00 -0.02 -0.02 0.00 0.13 0.00 0.00 57.88 57.97 1pn5 h LEU 79 Cb 0.83 -0.19 -0.01 0.00 -0.53 0.00 0.00 40.66 40.76 1pn5 h LEU 79 CO 0.00 0.55 0.07 0.50 -0.13 0.00 0.00 178.44 179.42 1pn5 h LYS 80 N 0.89 0.33 -0.22 1.25 1.63 -1.51 -1.84 116.57 117.10 1pn5 h LYS 80 Ca 0.24 -0.07 0.02 0.00 -0.85 0.00 0.00 60.65 59.99 1pn5 h LYS 80 Cb -0.09 -0.05 -0.02 0.00 -0.60 0.00 0.00 32.23 31.47 1pn5 h LYS 80 CO -0.05 0.42 0.09 0.93 -3.45 0.00 0.00 179.45 177.39 1pn5 h GLU 81 N 0.17 0.20 -0.25 1.90 5.08 -1.52 -2.29 114.58 117.87 1pn5 h GLU 81 Ca 0.07 -0.01 0.04 0.00 -1.00 0.00 0.00 59.36 58.45 1pn5 h GLU 81 Cb 0.23 -0.05 -0.07 0.00 0.50 0.00 0.00 28.75 29.37 1pn5 h GLU 81 CO -0.00 0.13 -0.52 0.35 -1.00 0.00 0.00 179.01 177.97 1pn5 h PHE 82 N 0.21 -1.57 0.00 4.33 3.04 -0.47 0.26 116.94 122.73 1pn5 h PHE 82 Ca 0.09 0.07 -0.00 0.00 3.98 0.00 0.00 57.97 62.10 1pn5 h PHE 82 Cb 0.04 0.72 -0.00 0.00 2.56 0.00 0.00 35.95 39.27 1pn5 h PHE 82 CO -0.10 -0.49 -0.02 -0.56 -2.02 0.00 0.00 178.31 175.11 1pn5 h GLN 83 N -0.46 0.00 0.00 1.11 -0.00 -1.19 -2.33 115.11 112.24 1pn5 h GLN 83 Ca 0.05 0.00 -0.25 0.00 -0.00 0.00 0.00 58.65 58.45 1pn5 h GLN 83 Cb 0.60 0.00 -0.04 0.00 -0.00 0.00 0.00 27.48 28.05 1pn5 h GLN 83 CO -0.49 0.02 -1.46 1.47 -0.00 0.00 0.00 178.83 178.37 1pn5 n LEU 84 N -3.14 1.88 0.18 0.06 -0.00 -0.59 -3.48 117.00 111.90 1pn5 n LEU 84 Ca -0.00 0.43 0.15 0.00 -0.00 0.00 0.00 56.01 56.59 1pn5 n LEU 84 Cb 0.26 -0.91 0.76 0.00 -0.00 0.00 0.00 43.42 43.53 1pn5 n LEU 84 CO 0.26 0.23 1.13 -0.07 -0.00 0.00 0.00 177.39 178.94 1pn5 h LEU 85 N -1.00 0.00 0.33 1.47 3.38 -0.58 -1.61 115.31 117.30 1pn5 h LEU 85 Ca -0.38 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.58 1pn5 h LEU 85 Cb 1.27 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.02 1pn5 h LEU 85 CO -0.23 0.00 -0.16 0.25 0.09 0.00 0.00 178.44 178.39 1pn5 h LEU 86 N 0.00 -0.38 -2.59 1.67 5.85 -1.57 0.11 115.31 118.41 1pn5 h LEU 86 Ca 0.09 -0.16 -0.00 0.00 0.84 0.00 0.00 57.88 58.65 1pn5 h LEU 86 Cb 0.43 0.10 -0.00 0.00 0.37 0.00 0.00 40.66 41.56 1pn5 h LEU 86 CO -0.00 -0.00 -0.00 0.00 -0.34 0.00 0.00 178.44 178.10 1pn5 h ALA 87 N -0.31 1.40 0.17 1.25 0.00 -1.36 -1.46 119.26 118.95 1pn5 h ALA 87 Ca -0.05 -0.00 -0.24 0.00 0.00 0.00 0.00 54.91 54.62 1pn5 h ALA 87 Cb 0.52 -0.00 0.03 0.00 0.00 0.00 0.00 17.79 18.34 1pn5 h ALA 87 CO 0.07 0.00 -1.06 -0.91 0.00 0.00 0.00 179.25 177.35 1pn5 h ASN 88 N 0.00 0.64 -0.43 0.00 2.35 -1.11 -0.09 115.58 116.93 1pn5 h ASN 88 Ca -0.00 -0.92 0.08 0.00 -0.55 0.00 0.00 56.30 54.91 1pn5 h ASN 88 Cb 0.00 -0.21 -0.07 0.00 0.05 0.00 0.00 38.32 38.10 1pn5 h ASN 88 CO 0.00 1.51 0.01 0.50 -1.65 0.00 0.00 177.43 177.80 1pn5 h LYS 89 N -0.13 0.12 0.24 0.81 3.11 0.11 -1.89 116.57 118.94 1pn5 h LYS 89 Ca -0.18 -0.01 -0.01 0.00 -2.81 0.00 0.00 60.65 57.64 1pn5 h LYS 89 Cb 1.83 -0.03 -0.00 0.00 -1.00 0.00 0.00 32.23 33.03 1pn5 h LYS 89 CO 0.20 0.08 -0.16 0.00 -2.81 0.00 0.00 179.45 176.75 1pn5 h ALA 90 N 1.38 -0.99 -2.86 5.00 0.00 -1.41 -3.51 119.26 116.87 1pn5 h ALA 90 Ca 0.21 -0.08 0.30 0.00 0.00 0.00 0.00 54.91 55.35 1pn5 h ALA 90 Cb 0.31 0.30 -0.14 0.00 0.00 0.00 0.00 17.79 18.26 1pn5 h ALA 90 CO -0.35 -0.98 -0.91 -2.39 0.00 0.00 0.00 179.25 174.62 1pn5 n HIS 91 N -3.27 -3.18 0.17 0.00 1.44 -0.05 -5.08 115.22 105.26 1pn5 n HIS 91 Ca -0.05 1.71 0.00 0.00 -2.01 0.00 0.00 57.72 57.38 1pn5 n HIS 91 Cb 0.16 -2.89 0.00 0.00 0.12 0.00 0.00 29.99 27.38 1pn5 n HIS 91 CO 0.00 0.00 0.00 0.45 -2.81 0.00 0.00 176.34 173.98 1pn5 n SER 92 N -3.98 -3.10 -1.92 4.39 2.88 -1.26 -4.99 113.62 105.64 1pn5 n SER 92 Ca -0.06 0.70 0.00 0.00 -1.33 0.00 0.00 58.87 58.18 1pn5 n SER 92 Cb 0.57 3.00 0.00 0.00 -0.75 0.00 0.00 64.21 67.02 1pn5 n SER 92 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1pn5 n ARG 93 N -3.21 -4.69 -0.04 -1.46 3.00 -1.26 -5.06 116.66 103.94 1pn5 n ARG 93 Ca 0.00 3.36 -0.08 0.00 -0.01 0.00 0.00 57.85 61.12 1pn5 n ARG 93 Cb 0.00 -3.76 -0.03 0.00 0.00 0.00 0.00 32.46 28.67 1pn5 n ARG 93 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.63 178.08 1pn5 n SER 94 N 0.92 1.51 -2.93 0.55 2.88 -1.26 -5.11 113.62 110.18 1pn5 n SER 94 Ca 0.00 0.24 -0.13 0.00 -1.33 0.00 0.00 58.87 57.65 1pn5 n SER 94 Cb 0.00 -0.55 -0.01 0.00 -0.75 0.00 0.00 64.21 62.89 1pn5 n SER 94 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1pn5 n SER 95 N -4.00 -1.65 -1.20 -3.46 3.41 -1.26 -5.16 113.62 100.31 1pn5 n SER 95 Ca -0.13 -2.80 0.12 0.00 -0.26 0.00 0.00 58.87 55.80 1pn5 n SER 95 Cb 0.39 2.93 -0.03 0.00 -0.26 0.00 0.00 64.21 67.24 1pn5 n SER 95 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1pn5 n SER 96 N -1.59 -7.16 0.00 4.04 7.64 -1.26 -4.83 113.62 110.46 1pn5 n SER 96 Ca -0.02 0.96 0.00 0.00 1.01 0.00 0.00 58.87 60.81 1pn5 n SER 96 Cb 0.59 -2.71 0.00 0.00 -1.01 0.00 0.00 64.21 61.08 1pn5 n SER 96 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1pn5 n GLY 97 N -2.63 0.88 3.76 0.23 0.00 -1.26 -5.01 105.19 101.16 1pn5 n GLY 97 Ca 0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.72 1pn5 n GLY 97 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1pn5 s GLU 98 N 0.02 2.02 0.62 1.61 -1.05 -1.26 -5.00 118.70 115.66 1pn5 s GLU 98 Ca 0.00 1.06 -0.18 0.00 -0.15 0.00 0.00 54.97 55.70 1pn5 s GLU 98 Cb 0.00 -1.88 -0.02 0.00 -0.44 0.00 0.00 34.13 31.79 1pn5 s GLU 98 CO 0.00 -1.78 1.21 0.95 0.95 0.00 0.00 175.26 176.59 1pn5 s THR 99 N -2.92 2.55 0.92 1.83 -4.23 -1.26 -5.05 115.64 107.48 1pn5 s THR 99 Ca 0.62 0.33 -0.13 0.00 -1.18 0.00 0.00 61.69 61.32 1pn5 s THR 99 Cb -0.17 -3.07 0.15 0.00 1.34 0.00 0.00 72.50 70.74 1pn5 s THR 99 CO 0.56 -0.09 1.16 -2.16 -0.54 0.00 0.00 174.62 173.55 1pn5 s PRO 100 N -3.47 1.05 1.95 3.99 0.04 -1.26 -4.97 135.00 132.33 1pn5 s PRO 100 Ca 0.77 0.18 0.00 0.00 0.04 0.00 0.00 61.00 61.99 1pn5 s PRO 100 Cb -0.30 -1.84 0.00 0.00 0.04 0.00 0.00 34.50 32.40 1pn5 s PRO 100 CO 0.36 -2.24 0.00 0.00 0.04 0.00 0.00 177.00 175.16 1pn5 n ALA 101 N -3.77 0.00 -2.88 8.56 0.00 -1.26 -4.69 120.51 116.46 1pn5 n ALA 101 Ca 0.08 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.17 1pn5 n ALA 101 Cb 0.60 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.99 1pn5 n ALA 101 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 1pn5 s GLN 102 N 0.00 3.41 1.24 0.00 -1.52 -1.26 -5.14 119.66 116.39 1pn5 s GLN 102 Ca 0.00 -0.26 -0.20 0.00 -1.95 0.00 0.00 55.36 52.95 1pn5 s GLN 102 Cb 0.00 -3.11 0.30 0.00 -0.22 0.00 0.00 33.01 29.98 1pn5 s GLN 102 CO 0.00 0.71 1.10 -1.25 -0.25 0.00 0.00 175.29 175.60 1pn5 s PRO 103 N -1.57 -1.51 -0.10 2.91 0.04 -1.26 -4.99 135.00 128.51 1pn5 s PRO 103 Ca 0.22 -0.10 0.15 0.00 0.04 0.00 0.00 61.00 61.31 1pn5 s PRO 103 Cb -0.12 -1.56 0.51 0.00 0.04 0.00 0.00 34.50 33.36 1pn5 s PRO 103 CO 0.13 -3.90 1.43 0.39 0.04 0.00 0.00 177.00 175.09 1pn5 n GLU 104 N -4.89 3.18 -2.79 4.56 -0.58 -1.26 -5.03 120.64 113.84 1pn5 n GLU 104 Ca 0.14 -2.59 -0.34 0.00 -0.42 0.00 0.00 57.16 53.95 1pn5 n GLU 104 Cb 0.60 -1.66 -0.07 0.00 -0.57 0.00 0.00 31.44 29.74 1pn5 n GLU 104 CO 0.00 0.00 0.00 -1.59 -0.48 0.00 0.00 177.13 175.06 1pn5 s LYS 105 N -1.91 4.30 0.11 3.49 0.00 -1.26 -4.94 119.74 119.53 1pn5 s LYS 105 Ca 0.38 1.20 0.00 0.00 0.00 0.00 0.00 55.97 57.55 1pn5 s LYS 105 Cb 0.26 -2.35 0.00 0.00 0.00 0.00 0.00 37.83 35.74 1pn5 s LYS 105 CO 0.16 0.03 0.00 -2.37 0.00 0.00 0.00 175.35 173.17 1pn5 n THR 106 N -0.33 0.00 -4.23 3.79 5.66 -1.26 -5.10 114.28 112.80 1pn5 n THR 106 Ca 0.06 0.00 -0.17 0.00 -3.05 0.00 0.00 64.05 60.88 1pn5 n THR 106 Cb 0.53 -0.39 -0.11 0.00 -1.55 0.00 0.00 70.33 68.81 1pn5 n THR 106 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 1pn5 s SER 107 N -4.35 1.93 0.37 1.09 0.01 -1.26 -4.82 113.70 106.66 1pn5 s SER 107 Ca 0.00 -0.82 0.04 0.00 1.31 0.00 0.00 55.95 56.48 1pn5 s SER 107 Cb 0.00 -0.06 0.70 0.00 0.21 0.00 0.00 66.02 66.87 1pn5 s SER 107 CO 0.00 -0.16 2.02 1.23 0.41 0.00 0.00 173.24 176.73 1pn5 h GLY 108 N 3.49 0.78 1.37 3.44 0.00 -1.88 -0.04 103.07 110.22 1pn5 h GLY 108 Ca -0.39 -0.30 0.00 0.00 0.00 0.00 0.00 47.33 46.64 1pn5 h GLY 108 CO 0.51 0.29 0.39 0.00 0.00 0.00 0.00 176.54 177.74 1pn5 h MET 109 N 0.75 0.85 0.18 4.80 -0.00 -1.82 -0.95 114.93 118.73 1pn5 h MET 109 Ca 0.20 -0.06 -0.34 0.00 -0.00 0.00 0.00 59.70 59.49 1pn5 h MET 109 Cb -0.06 -0.18 0.01 0.00 -0.00 0.00 0.00 31.60 31.36 1pn5 h MET 109 CO -0.04 0.58 -1.70 1.49 -0.00 0.00 0.00 176.91 177.24 1pn5 h GLU 110 N 0.87 0.39 -0.45 -0.10 4.81 -1.65 -3.08 114.58 115.37 1pn5 h GLU 110 Ca 0.23 -0.66 0.13 0.00 -0.13 0.00 0.00 59.36 58.93 1pn5 h GLU 110 Cb -0.06 0.25 -0.02 0.00 0.63 0.00 0.00 28.75 29.55 1pn5 h GLU 110 CO -0.05 1.30 0.37 0.28 -0.73 0.00 0.00 179.01 180.19 1pn5 h VAL 111 N 0.11 0.59 0.14 0.32 2.07 -0.97 -1.44 116.25 117.07 1pn5 h VAL 111 Ca -0.32 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.19 1pn5 h VAL 111 Cb 2.10 0.72 0.00 0.00 -1.52 0.00 0.00 31.29 32.59 1pn5 h VAL 111 CO 0.18 0.00 -0.07 0.00 0.02 0.00 0.00 177.57 177.71 1pn5 h ALA 112 N 1.67 -0.19 -0.84 1.67 0.00 -1.07 -1.74 119.26 118.77 1pn5 h ALA 112 Ca 0.21 -0.08 0.11 0.00 0.00 0.00 0.00 54.91 55.15 1pn5 h ALA 112 Cb 0.96 0.07 -0.08 0.00 0.00 0.00 0.00 17.79 18.74 1pn5 h ALA 112 CO -0.00 -0.56 0.47 1.03 0.00 0.00 0.00 179.25 180.19 1pn5 h SER 113 N -0.28 0.64 -0.46 0.00 0.87 -1.35 -1.07 113.55 111.88 1pn5 h SER 113 Ca -0.02 0.06 -0.09 0.00 -1.23 0.00 0.00 61.79 60.51 1pn5 h SER 113 Cb 0.23 -0.05 -0.02 0.00 -0.44 0.00 0.00 62.40 62.11 1pn5 h SER 113 CO 0.03 0.33 -0.04 0.22 -0.53 0.00 0.00 176.83 176.84 1pn5 h TYR 114 N 0.74 0.98 0.07 2.24 3.20 -1.05 -2.92 116.97 120.23 1pn5 h TYR 114 Ca 0.42 -0.17 -0.33 0.00 3.14 0.00 0.00 58.73 61.80 1pn5 h TYR 114 Cb 0.47 -0.26 -0.03 0.00 1.54 0.00 0.00 36.73 38.45 1pn5 h TYR 114 CO -0.07 0.91 -1.81 1.25 -1.64 0.00 0.00 178.16 176.80 1pn5 h LEU 115 N 0.82 0.24 -1.80 2.82 5.85 -0.91 -2.77 115.31 119.57 1pn5 h LEU 115 Ca 0.15 -0.50 -0.03 0.00 0.84 0.00 0.00 57.88 58.34 1pn5 h LEU 115 Cb 0.55 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.50 1pn5 h LEU 115 CO 0.03 1.44 -0.15 0.58 -0.34 0.00 0.00 178.44 180.00 1pn5 h VAL 116 N 0.04 0.75 -0.19 1.05 2.07 -1.29 -0.50 116.25 118.18 1pn5 h VAL 116 Ca -0.34 -0.61 -0.04 0.00 0.82 0.00 0.00 66.70 66.53 1pn5 h VAL 116 Cb 2.02 1.37 -0.01 0.00 -1.52 0.00 0.00 31.29 33.16 1pn5 h VAL 116 CO 0.09 0.15 -0.03 0.00 0.02 0.00 0.00 177.57 177.80 1pn5 h ALA 117 N 1.85 0.26 -0.17 1.67 0.00 -1.53 -1.87 119.26 119.48 1pn5 h ALA 117 Ca -0.00 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1pn5 h ALA 117 Cb 0.36 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1pn5 h ALA 117 CO 0.02 0.02 0.10 1.96 0.00 0.00 0.00 179.25 181.35 1pn5 h GLN 118 N 0.09 0.23 0.00 0.00 1.08 -1.03 -3.42 115.11 112.06 1pn5 h GLN 118 Ca 0.05 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 57.23 1pn5 h GLN 118 Cb 0.46 -0.05 0.00 0.00 -0.05 0.00 0.00 27.48 27.84 1pn5 h GLN 118 CO 0.02 0.18 0.00 0.66 -0.95 0.00 0.00 178.83 178.74 1pn5 n TYR 119 N -4.95 0.00 0.00 2.96 4.02 -0.28 -5.10 117.16 113.81 1pn5 n TYR 119 Ca -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.85 1pn5 n TYR 119 Cb 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.36 1pn5 n TYR 119 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1pn5 n GLY 120 N 3.05 4.06 0.19 2.72 0.00 -0.70 -4.93 105.19 109.59 1pn5 n GLY 120 Ca 0.00 -1.56 0.14 0.00 0.00 0.00 0.00 46.02 44.60 1pn5 n GLY 120 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 173.32 174.37 1pn5 h GLU 121 N 0.00 0.00 0.00 1.61 -0.00 -1.83 0.14 114.58 114.50 1pn5 h GLU 121 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 1pn5 h GLU 121 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 28.75 1pn5 h GLU 121 CO 0.00 0.00 0.00 1.04 -0.00 0.00 0.00 179.01 180.05 1pn5 n GLN 122 N -2.45 0.00 0.22 1.06 1.13 -1.26 -3.10 117.38 112.98 1pn5 n GLN 122 Ca -0.01 0.08 0.11 0.00 -1.94 0.00 0.00 57.00 55.24 1pn5 n GLN 122 Cb 0.11 -0.81 0.41 0.00 0.11 0.00 0.00 30.24 30.07 1pn5 n GLN 122 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1pn5 h ARG 123 N 0.00 0.00 0.00 -1.09 -0.00 -1.83 0.07 114.38 111.53 1pn5 h ARG 123 Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.48 1pn5 h ARG 123 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29.97 29.97 1pn5 h ARG 123 CO 0.00 0.17 0.00 0.00 0.00 0.00 0.00 179.97 180.14 1pn5 h ALA 124 N 1.83 1.00 0.00 0.04 0.00 -0.90 -2.74 119.26 118.49 1pn5 h ALA 124 Ca -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1pn5 h ALA 124 Cb 0.81 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.59 1pn5 h ALA 124 CO 0.02 0.00 -0.82 1.87 0.00 0.00 0.00 179.25 180.33 1pn5 n TRP 125 N -2.84 0.00 -0.30 0.00 -0.00 -0.83 -4.37 117.44 109.11 1pn5 n TRP 125 Ca -0.01 0.00 0.12 0.00 -0.00 0.00 0.00 57.50 57.62 1pn5 n TRP 125 Cb 0.18 -0.38 0.28 0.00 -0.00 0.00 0.00 31.31 31.39 1pn5 n TRP 125 CO 0.00 0.00 0.00 0.22 -0.00 0.00 0.00 177.69 177.91 1pn5 h ASP 126 N -0.69 -0.14 0.36 5.87 3.58 -1.09 0.34 116.42 124.64 1pn5 h ASP 126 Ca -0.04 0.21 -0.23 0.00 0.42 0.00 0.00 57.03 57.39 1pn5 h ASP 126 Cb 0.76 0.32 0.00 0.00 1.72 0.00 0.00 39.33 42.13 1pn5 h ASP 126 CO -0.03 -0.21 -0.96 0.25 -2.88 0.00 0.00 179.24 175.42 1pn5 h LEU 127 N 0.15 0.52 -0.45 2.28 6.46 -1.72 -3.11 115.31 119.43 1pn5 h LEU 127 Ca 0.55 -0.43 -0.11 0.00 -0.12 0.00 0.00 57.88 57.77 1pn5 h LEU 127 Cb 1.10 -0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.85 1pn5 h LEU 127 CO -0.71 1.23 -0.52 0.00 -0.62 0.00 0.00 178.44 177.82 1pn5 h ALA 128 N 0.73 0.78 0.76 1.25 0.00 -1.05 -2.93 119.26 118.81 1pn5 h ALA 128 Ca -0.08 -0.48 -0.04 0.00 0.00 0.00 0.00 54.91 54.31 1pn5 h ALA 128 Cb 1.60 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 19.31 1pn5 h ALA 128 CO 0.17 0.65 -0.37 -0.07 0.00 0.00 0.00 179.25 179.63 1pn5 h LEU 129 N 0.00 -0.87 -0.94 0.00 -0.00 -0.41 -3.06 115.31 110.04 1pn5 h LEU 129 Ca -0.01 0.03 0.26 0.00 -0.00 0.00 0.00 57.88 58.16 1pn5 h LEU 129 Cb 1.21 0.22 -0.14 0.00 -0.00 0.00 0.00 40.66 41.96 1pn5 h LEU 129 CO 0.07 -0.61 0.44 -0.74 -0.00 0.00 0.00 178.44 177.59 1pn5 h HIS 130 N -1.04 0.72 0.00 1.13 2.76 -1.58 -0.55 115.15 116.58 1pn5 h HIS 130 Ca -0.10 0.04 0.00 0.00 -2.20 0.00 0.00 60.37 58.11 1pn5 h HIS 130 Cb 0.78 -0.17 0.00 0.00 1.55 0.00 0.00 27.41 29.58 1pn5 h HIS 130 CO 0.05 -0.11 0.12 2.41 -1.30 0.00 0.00 177.93 179.11 1pn5 n THR 131 N -5.07 0.94 -0.24 6.26 -1.04 -1.11 -1.28 114.28 112.74 1pn5 n THR 131 Ca 0.25 0.72 0.19 0.00 -2.04 0.00 0.00 64.05 63.17 1pn5 n THR 131 Cb 0.77 -1.72 0.50 0.00 -1.82 0.00 0.00 70.33 68.07 1pn5 n THR 131 CO 0.00 0.00 0.00 4.11 -0.64 0.00 0.00 175.07 178.54 1pn5 h TRP 132 N 0.00 0.55 -0.15 -1.42 0.09 -1.18 -2.37 115.95 111.47 1pn5 h TRP 132 Ca 0.00 0.02 -0.04 0.00 0.09 0.00 0.00 58.89 58.96 1pn5 h TRP 132 Cb 0.24 -0.17 -0.01 0.00 0.08 0.00 0.00 29.16 29.30 1pn5 h TRP 132 CO 0.00 0.15 -0.09 1.49 0.09 0.00 0.00 178.44 180.08 1pn5 h GLU 133 N 0.42 0.22 0.06 0.12 4.22 -1.42 0.11 114.58 118.30 1pn5 h GLU 133 Ca 0.46 -0.04 -0.23 0.00 0.08 0.00 0.00 59.36 59.62 1pn5 h GLU 133 Cb 1.13 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 1pn5 h GLU 133 CO -0.18 0.33 -1.07 1.96 -2.18 0.00 0.00 179.01 177.87 1pn5 h GLN 134 N 0.22 0.17 0.05 1.92 1.08 -1.64 -3.35 115.11 113.57 1pn5 h GLN 134 Ca 0.05 -0.26 -0.28 0.00 -1.45 0.00 0.00 58.65 56.70 1pn5 h GLN 134 Cb 0.30 0.09 -0.03 0.00 -0.05 0.00 0.00 27.48 27.79 1pn5 h GLN 134 CO 0.02 1.08 -1.51 0.52 -0.95 0.00 0.00 178.83 177.99 1pn5 h MET 135 N 0.06 0.11 0.00 1.46 2.86 -1.33 -3.49 114.93 114.60 1pn5 h MET 135 Ca -0.07 -0.18 0.00 0.00 -2.06 0.00 0.00 59.70 57.38 1pn5 h MET 135 Cb 1.79 0.07 0.00 0.00 0.06 0.00 0.00 31.60 33.52 1pn5 h MET 135 CO 0.16 0.88 0.00 0.41 1.06 0.00 0.00 176.91 179.42 1pn5 n GLY 136 N 1.58 3.07 2.50 8.32 0.00 0.31 -5.01 105.19 115.95 1pn5 n GLY 136 Ca -0.14 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.49 1pn5 n GLY 136 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 173.32 174.79 1pn5 n LEU 137 N 0.00 7.73 0.25 0.99 -0.00 -1.23 -4.77 117.00 119.98 1pn5 n LEU 137 Ca 0.00 -4.15 -0.17 0.00 -0.00 0.00 0.00 56.01 51.69 1pn5 n LEU 137 Cb 0.00 -1.55 -0.09 0.00 -0.00 0.00 0.00 43.42 41.78 1pn5 n LEU 137 CO 0.00 1.57 0.57 -0.09 -0.00 0.00 0.00 177.39 179.45 1pn5 h ARG 138 N 5.52 -0.84 -0.93 1.47 1.12 -1.96 -3.15 114.38 115.62 1pn5 h ARG 138 Ca 0.73 0.06 0.16 0.00 -1.11 0.00 0.00 59.98 59.82 1pn5 h ARG 138 Cb 0.41 0.19 -0.10 0.00 -0.01 0.00 0.00 29.97 30.46 1pn5 h ARG 138 CO 1.81 -0.56 0.52 0.77 -3.11 0.00 0.00 179.97 179.40 1pn5 h SER 139 N -0.88 0.66 -0.71 -3.80 0.02 -1.98 0.18 113.55 107.04 1pn5 h SER 139 Ca -0.04 0.09 0.07 0.00 -0.84 0.00 0.00 61.79 61.07 1pn5 h SER 139 Cb 0.78 -0.02 -0.09 0.00 0.14 0.00 0.00 62.40 63.21 1pn5 h SER 139 CO -0.08 0.26 -0.48 0.25 -1.14 0.00 0.00 176.83 175.64 1pn5 h LEU 140 N 0.71 -1.72 0.10 5.07 7.12 -1.95 -0.39 115.31 124.25 1pn5 h LEU 140 Ca 0.51 0.25 -0.36 0.00 0.13 0.00 0.00 57.88 58.42 1pn5 h LEU 140 Cb 0.74 0.75 -0.02 0.00 -0.53 0.00 0.00 40.66 41.59 1pn5 h LEU 140 CO -0.36 -0.22 -2.02 0.00 -0.13 0.00 0.00 178.44 175.71 1pn5 h ALA 142 N 0.15 -0.20 0.00 0.00 0.00 -0.67 0.80 119.26 119.35 1pn5 h ALA 142 Ca -0.43 0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1pn5 h ALA 142 Cb 2.02 0.85 0.00 0.00 0.00 0.00 0.00 17.79 20.67 1pn5 h ALA 142 CO 0.07 -0.75 0.26 1.96 0.00 0.00 0.00 179.25 180.78 1pn5 h GLN 143 N -0.21 0.00 0.00 0.00 1.08 -1.10 0.13 115.11 115.01 1pn5 h GLN 143 Ca 0.20 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.40 1pn5 h GLN 143 Cb 0.56 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.99 1pn5 h GLN 143 CO -0.66 0.00 0.00 0.00 -0.95 0.00 0.00 178.83 177.22 1pn5 n ALA 144 N -1.92 1.49 -2.69 3.87 0.00 0.27 -4.05 120.51 117.48 1pn5 n ALA 144 Ca -0.02 0.06 -0.06 0.00 0.00 0.00 0.00 53.44 53.42 1pn5 n ALA 144 Cb 0.31 -1.29 0.08 0.00 0.00 0.00 0.00 19.45 18.54 1pn5 n ALA 144 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pn5 n GLN 145 N -1.95 0.74 -3.31 0.00 -0.00 0.32 -4.62 117.38 108.57 1pn5 n GLN 145 Ca 0.02 -1.38 -0.09 0.00 -0.00 0.00 0.00 57.00 55.54 1pn5 n GLN 145 Cb 0.15 -0.23 -0.06 0.00 -0.00 0.00 0.00 30.24 30.11 1pn5 n GLN 145 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.06 175.85 1pn5 s GLU 146 N 0.14 0.43 0.00 2.61 2.02 -0.45 -4.65 118.70 118.81 1pn5 s GLU 146 Ca 0.16 0.06 0.00 0.00 0.02 0.00 0.00 54.97 55.21 1pn5 s GLU 146 Cb 0.27 -0.33 0.00 0.00 0.10 0.00 0.00 34.13 34.17 1pn5 s GLU 146 CO -0.08 -1.05 0.00 0.41 0.02 0.00 0.00 175.26 174.56 1pn5 n GLY 147 N 5.27 2.32 0.00 -1.39 0.00 -1.26 -4.61 105.19 105.53 1pn5 n GLY 147 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 1pn5 n GLY 147 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pn5 n ALA 148 N 0.03 0.00 -1.48 4.61 0.00 -1.26 -5.05 120.51 117.36 1pn5 n ALA 148 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 53.44 53.14 1pn5 n ALA 148 Cb 0.00 0.00 0.10 0.00 0.00 0.00 0.00 19.45 19.55 1pn5 n ALA 148 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1pn5 s GLY 149 N 0.00 1.62 0.26 0.00 0.00 -1.26 -4.86 107.32 103.08 1pn5 s GLY 149 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 44.72 44.53 1pn5 s GLY 149 CO 0.00 0.26 0.00 1.42 0.00 0.00 0.00 173.10 174.78 1pn5 n HIS 150 N -3.54 -2.78 1.50 1.90 -0.00 -1.26 -3.83 115.22 107.21 1pn5 n HIS 150 Ca 0.07 1.39 0.12 0.00 -0.00 0.00 0.00 57.72 59.30 1pn5 n HIS 150 Cb 0.56 -2.53 0.71 0.00 -0.00 0.00 0.00 29.99 28.74 1pn5 n HIS 150 CO 0.00 0.00 0.00 -1.13 -0.00 0.00 0.00 176.34 175.21