#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 3.69 0.21 3.17 0.00 -1.26 -4.99 121.76 122.58 1pn5 s ALA 60 Ca 0.00 1.53 -0.30 0.00 0.00 0.00 0.00 51.96 53.19 1pn5 s ALA 60 Cb 0.00 -3.62 -0.08 0.00 0.00 0.00 0.00 23.12 19.41 1pn5 s ALA 60 CO 0.00 -0.95 1.16 0.20 0.00 0.00 0.00 175.76 176.17 1pn5 s GLY 61 N 0.34 2.79 0.57 0.00 0.00 -1.25 -4.90 107.32 104.87 1pn5 s GLY 61 Ca 0.60 0.93 0.38 0.00 0.00 0.00 0.00 44.72 46.63 1pn5 s GLY 61 CO 0.50 1.75 2.17 -1.33 0.00 0.00 0.00 173.10 176.19 1pn5 h GLY 62 N 4.89 0.00 -0.03 0.20 0.00 -2.03 -3.34 103.07 102.76 1pn5 h GLY 62 Ca -0.45 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.88 1pn5 h GLY 62 CO 0.72 0.00 0.00 0.00 0.00 0.00 0.00 176.54 177.26 1pn5 n ALA 63 N -1.99 0.91 -2.34 3.60 0.00 -1.26 -5.12 120.51 114.31 1pn5 n ALA 63 Ca -0.02 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.29 1pn5 n ALA 63 Cb 0.06 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.42 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 0.00 1.13 0.00 0.00 1.48 -1.25 -4.87 118.94 115.42 1pn5 s TRP 64 Ca 0.00 -1.33 0.00 0.00 -1.06 0.00 0.00 56.10 53.71 1pn5 s TRP 64 Cb 0.00 -0.48 0.00 0.00 -1.16 0.00 0.00 33.47 31.83 1pn5 s TRP 64 CO 0.00 -0.72 0.00 0.41 -4.06 0.00 0.00 176.95 172.58 1pn5 n GLY 65 N -0.33 0.43 0.17 3.67 0.00 -1.26 -3.87 105.19 104.00 1pn5 n GLY 65 Ca 0.02 -0.05 -0.09 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.12 -0.96 1.61 3.08 -1.99 -0.55 114.38 115.45 1pn5 h ARG 66 Ca 0.00 0.01 0.25 0.00 0.07 0.00 0.00 59.98 60.31 1pn5 h ARG 66 Cb 0.00 0.03 -0.06 0.00 0.08 0.00 0.00 29.97 30.02 1pn5 h ARG 66 CO 0.00 -0.08 0.66 1.37 -1.07 0.00 0.00 179.97 180.84 1pn5 h LEU 67 N -0.13 0.24 -1.43 3.04 8.10 -1.98 -2.48 115.31 120.68 1pn5 h LEU 67 Ca 0.10 0.03 -0.02 0.00 0.11 0.00 0.00 57.88 58.10 1pn5 h LEU 67 Cb 0.28 -0.01 -0.00 0.00 -0.44 0.00 0.00 40.66 40.48 1pn5 h LEU 67 CO -0.24 0.07 -0.10 0.00 -4.11 0.00 0.00 178.44 174.06 1pn5 h ALA 68 N 1.57 1.04 -0.01 0.17 0.00 -1.45 -2.58 119.26 118.01 1pn5 h ALA 68 Ca 0.49 -0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.31 1pn5 h ALA 68 Cb 1.54 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.31 1pn5 h ALA 68 CO -0.13 0.13 0.00 0.00 0.00 0.00 0.00 179.25 179.25 1pn5 h TYR 70 N -0.21 0.44 -0.01 0.00 -1.99 -1.62 -0.60 116.97 112.97 1pn5 h TYR 70 Ca 0.00 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.75 1pn5 h TYR 70 Cb 0.24 -0.14 0.00 0.00 2.00 0.00 0.00 36.73 38.83 1pn5 h TYR 70 CO 0.00 0.17 0.00 1.28 -0.00 0.00 0.00 178.16 179.62 1pn5 n LEU 71 N -4.47 0.52 -0.05 3.88 4.32 -0.84 -3.59 117.00 116.78 1pn5 n LEU 71 Ca 0.13 -0.18 0.01 0.00 -0.02 0.00 0.00 56.01 55.96 1pn5 n LEU 71 Cb 0.51 -0.00 -0.00 0.00 -1.62 0.00 0.00 43.42 42.31 1pn5 n LEU 71 CO 0.33 0.09 0.12 -1.84 -1.22 0.00 0.00 177.39 174.88 1pn5 n GLU 72 N -0.58 3.26 0.28 3.23 -0.00 -0.26 -4.37 120.64 122.19 1pn5 n GLU 72 Ca 0.21 -0.28 -0.16 0.00 -0.00 0.00 0.00 57.16 56.93 1pn5 n GLU 72 Cb 0.19 -0.80 -0.08 0.00 -0.00 0.00 0.00 31.44 30.75 1pn5 n GLU 72 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.13 177.48 1pn5 h PHE 73 N 0.22 -0.84 -4.37 -1.84 3.57 -1.54 -3.44 116.94 108.71 1pn5 h PHE 73 Ca 0.00 -0.01 -0.50 0.00 3.53 0.00 0.00 57.97 60.99 1pn5 h PHE 73 Cb 0.08 0.30 0.08 0.00 2.79 0.00 0.00 35.95 39.20 1pn5 h PHE 73 CO 0.00 -0.48 0.40 -0.48 -2.23 0.00 0.00 178.31 175.52 1pn5 s LEU 74 N -10.13 3.03 0.45 0.59 0.05 -1.26 -5.10 118.68 106.30 1pn5 s LEU 74 Ca -0.17 1.37 0.03 0.00 0.05 0.00 0.00 54.13 55.41 1pn5 s LEU 74 Cb 0.05 -4.26 -0.02 0.00 -2.05 0.00 0.00 46.19 39.91 1pn5 s LEU 74 CO 0.63 -1.28 0.06 -0.54 -0.55 0.00 0.00 176.35 174.67 1pn5 s LYS 75 N -5.19 2.03 0.05 1.48 1.02 -1.26 -4.81 119.74 113.06 1pn5 s LYS 75 Ca 0.57 -2.26 0.08 0.00 0.02 0.00 0.00 55.97 54.38 1pn5 s LYS 75 Cb -0.12 -1.08 0.35 0.00 -0.52 0.00 0.00 37.83 36.46 1pn5 s LYS 75 CO 0.54 -0.39 1.24 1.63 -0.92 0.00 0.00 175.35 177.45 1pn5 n LYS 76 N -1.05 0.03 -0.13 1.68 4.01 -1.26 -0.61 118.16 120.83 1pn5 n LYS 76 Ca -0.11 0.45 -0.08 0.00 -0.51 0.00 0.00 58.31 58.05 1pn5 n LYS 76 Cb 0.66 -1.58 -0.06 0.00 -0.51 0.00 0.00 35.03 33.54 1pn5 n LYS 76 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 1pn5 h GLU 77 N 0.00 -0.19 0.00 1.97 5.08 -2.00 -3.14 114.58 116.30 1pn5 h GLU 77 Ca 0.00 0.01 -0.27 0.00 -1.00 0.00 0.00 59.36 58.11 1pn5 h GLU 77 Cb 0.08 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.33 1pn5 h GLU 77 CO 0.00 -0.13 -2.00 0.39 -1.00 0.00 0.00 179.01 176.27 1pn5 n GLU 78 N -4.39 1.48 -0.35 2.33 -0.58 -0.10 -3.91 120.64 115.12 1pn5 n GLU 78 Ca -0.01 0.01 0.09 0.00 -0.42 0.00 0.00 57.16 56.82 1pn5 n GLU 78 Cb 0.20 -1.37 0.27 0.00 -0.57 0.00 0.00 31.44 29.97 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 0.88 0.66 -4.62 7.12 -1.03 0.11 115.31 118.44 1pn5 h LEU 79 Ca -0.40 0.05 -0.03 0.00 0.13 0.00 0.00 57.88 57.63 1pn5 h LEU 79 Cb 1.86 -0.12 0.01 0.00 -0.53 0.00 0.00 40.66 41.88 1pn5 h LEU 79 CO 0.01 0.44 -0.32 0.50 -0.13 0.00 0.00 178.44 178.95 1pn5 h LYS 80 N 0.93 -0.86 -0.81 1.25 3.64 -1.72 -3.00 116.57 116.00 1pn5 h LYS 80 Ca 0.50 0.06 0.12 0.00 -1.27 0.00 0.00 60.65 60.06 1pn5 h LYS 80 Cb 0.58 0.20 -0.08 0.00 -0.41 0.00 0.00 32.23 32.51 1pn5 h LYS 80 CO -0.27 -0.55 0.42 0.93 -2.27 0.00 0.00 179.45 177.71 1pn5 h GLU 81 N -0.98 0.63 -0.11 1.90 5.08 -1.45 -1.84 114.58 117.82 1pn5 h GLU 81 Ca -0.09 -0.04 0.04 0.00 -1.00 0.00 0.00 59.36 58.27 1pn5 h GLU 81 Cb 0.71 -0.14 -0.04 0.00 0.50 0.00 0.00 28.75 29.78 1pn5 h GLU 81 CO 0.15 0.42 -0.12 0.35 -1.00 0.00 0.00 179.01 178.80 1pn5 h PHE 82 N 0.65 -0.30 -0.39 4.33 3.04 -0.77 0.29 116.94 123.78 1pn5 h PHE 82 Ca 0.42 0.02 0.01 0.00 3.98 0.00 0.00 57.97 62.40 1pn5 h PHE 82 Cb 0.52 0.15 -0.02 0.00 2.56 0.00 0.00 35.95 39.16 1pn5 h PHE 82 CO -0.09 -0.18 0.23 0.37 -2.02 0.00 0.00 178.31 176.62 1pn5 h GLN 83 N -0.15 0.46 0.37 1.11 -0.00 -1.32 -1.86 115.11 113.71 1pn5 h GLN 83 Ca 0.08 -0.03 -0.02 0.00 -0.00 0.00 0.00 58.65 58.68 1pn5 h GLN 83 Cb 0.27 -0.10 0.00 0.00 0.00 0.00 0.00 27.48 27.65 1pn5 h GLN 83 CO -0.20 0.30 -0.18 1.25 0.00 0.00 0.00 178.83 180.00 1pn5 h LEU 84 N 0.47 -0.43 -0.25 -2.39 6.46 -0.44 -0.20 115.31 118.53 1pn5 h LEU 84 Ca 0.15 -0.09 0.02 0.00 -0.12 0.00 0.00 57.88 57.84 1pn5 h LEU 84 Cb -0.00 0.11 -0.02 0.00 -0.73 0.00 0.00 40.66 40.01 1pn5 h LEU 84 CO -0.07 -0.15 0.11 -0.07 -0.62 0.00 0.00 178.44 177.65 1pn5 h LEU 85 N -0.70 0.16 -0.15 2.25 3.38 -0.53 -1.89 115.31 117.83 1pn5 h LEU 85 Ca -0.05 0.02 0.01 0.00 0.09 0.00 0.00 57.88 57.94 1pn5 h LEU 85 Cb 0.49 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.22 1pn5 h LEU 85 CO 0.08 0.13 0.08 0.25 0.09 0.00 0.00 178.44 179.07 1pn5 h LEU 86 N 0.25 0.13 -0.73 1.67 6.46 -1.24 0.43 115.31 122.28 1pn5 h LEU 86 Ca 0.11 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.87 1pn5 h LEU 86 Cb 0.04 -0.03 0.00 0.00 -0.73 0.00 0.00 40.66 39.95 1pn5 h LEU 86 CO -0.08 0.10 0.00 0.00 -0.62 0.00 0.00 178.44 177.84 1pn5 n ALA 87 N -2.15 1.42 -0.02 1.25 0.00 -0.10 -1.52 120.51 119.40 1pn5 n ALA 87 Ca -0.04 0.09 -0.20 0.00 0.00 0.00 0.00 53.44 53.28 1pn5 n ALA 87 Cb 0.04 -1.31 -0.13 0.00 0.00 0.00 0.00 19.45 18.05 1pn5 n ALA 87 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1pn5 h ASN 88 N 0.00 0.27 0.42 0.00 2.35 -0.48 -3.42 115.58 114.72 1pn5 h ASN 88 Ca 0.00 -0.82 -0.01 0.00 -0.55 0.00 0.00 56.30 54.92 1pn5 h ASN 88 Cb 0.21 -0.09 -0.03 0.00 0.05 0.00 0.00 38.32 38.46 1pn5 h ASN 88 CO 0.00 1.50 -0.51 0.50 -1.65 0.00 0.00 177.43 177.26 1pn5 h LYS 89 N -0.53 -0.92 -6.16 0.81 3.11 0.03 -3.35 116.57 109.56 1pn5 h LYS 89 Ca -0.26 0.06 -0.58 0.00 -2.81 0.00 0.00 60.65 57.06 1pn5 h LYS 89 Cb 1.57 0.21 -0.01 0.00 -1.00 0.00 0.00 32.23 32.99 1pn5 h LYS 89 CO 0.01 -0.61 1.35 0.00 -2.81 0.00 0.00 179.45 177.38 1pn5 s ALA 90 N -5.82 2.89 1.08 5.00 0.00 -0.57 -5.00 121.76 119.34 1pn5 s ALA 90 Ca -0.17 0.55 -0.14 0.00 0.00 0.00 0.00 51.96 52.20 1pn5 s ALA 90 Cb 0.05 -4.01 0.17 0.00 0.00 0.00 0.00 23.12 19.33 1pn5 s ALA 90 CO 0.60 -2.57 0.66 -2.39 0.00 0.00 0.00 175.76 172.06 1pn5 n HIS 91 N 10.52 -0.95 -1.56 0.00 1.44 -1.26 -4.79 115.22 118.62 1pn5 n HIS 91 Ca 0.25 0.09 0.00 0.00 -2.01 0.00 0.00 57.72 56.05 1pn5 n HIS 91 Cb 0.46 -1.73 0.00 0.00 0.12 0.00 0.00 29.99 28.83 1pn5 n HIS 91 CO 0.00 0.00 0.00 0.43 -2.81 0.00 0.00 176.34 173.96 1pn5 n SER 92 N -3.35 -7.36 -2.82 4.39 7.64 -1.26 -5.04 113.62 105.83 1pn5 n SER 92 Ca 0.05 1.32 -0.03 0.00 1.01 0.00 0.00 58.87 61.21 1pn5 n SER 92 Cb 0.56 -4.60 0.01 0.00 -1.01 0.00 0.00 64.21 59.16 1pn5 n SER 92 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 1pn5 s ARG 93 N -4.24 0.92 0.37 1.43 3.00 -1.26 -5.03 118.95 114.15 1pn5 s ARG 93 Ca 0.00 -0.83 0.00 0.00 -1.00 0.00 0.00 55.73 53.90 1pn5 s ARG 93 Cb 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 34.95 34.93 1pn5 s ARG 93 CO 0.00 -1.16 0.00 0.45 0.00 0.00 0.00 175.30 174.59 1pn5 n SER 94 N 3.14 -6.98 -2.02 -2.12 2.88 -1.26 -4.95 113.62 102.31 1pn5 n SER 94 Ca 0.16 0.76 0.00 0.00 -1.33 0.00 0.00 58.87 58.46 1pn5 n SER 94 Cb 0.57 -3.72 0.00 0.00 -0.75 0.00 0.00 64.21 60.32 1pn5 n SER 94 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 1pn5 n SER 95 N -3.89 0.00 -4.59 -3.46 7.64 -1.26 -5.08 113.62 102.98 1pn5 n SER 95 Ca -0.02 -0.95 -0.32 0.00 1.01 0.00 0.00 58.87 58.59 1pn5 n SER 95 Cb 0.54 0.00 0.15 0.00 -1.01 0.00 0.00 64.21 63.89 1pn5 n SER 95 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1pn5 n SER 96 N -2.84 -0.36 -2.80 6.43 3.41 -1.26 -5.03 113.62 111.17 1pn5 n SER 96 Ca 0.00 0.42 -0.00 0.00 -0.26 0.00 0.00 58.87 59.02 1pn5 n SER 96 Cb 0.00 -1.39 0.01 0.00 -0.26 0.00 0.00 64.21 62.57 1pn5 n SER 96 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1pn5 s GLY 97 N -2.35 -1.59 0.47 5.00 0.00 -1.26 -5.15 107.32 102.44 1pn5 s GLY 97 Ca 0.65 0.77 -0.24 0.00 0.00 0.00 0.00 44.72 45.90 1pn5 s GLY 97 CO 0.60 4.16 1.38 -0.54 0.00 0.00 0.00 173.10 178.70 1pn5 s GLU 98 N 1.55 3.56 0.59 2.90 0.41 -1.26 -4.64 118.70 121.81 1pn5 s GLU 98 Ca 0.19 2.31 0.00 0.00 -0.41 0.00 0.00 54.97 57.06 1pn5 s GLU 98 Cb 0.05 -2.54 0.00 0.00 -1.78 0.00 0.00 34.13 29.86 1pn5 s GLU 98 CO -0.12 -0.88 0.00 2.41 -0.49 0.00 0.00 175.26 176.19 1pn5 n THR 99 N -0.41 -4.06 -2.76 3.63 -1.04 -1.26 -5.00 114.28 103.39 1pn5 n THR 99 Ca 0.07 1.94 -0.30 0.00 -2.04 0.00 0.00 64.05 63.71 1pn5 n THR 99 Cb 0.43 -2.93 -0.02 0.00 -1.82 0.00 0.00 70.33 65.99 1pn5 n THR 99 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 1pn5 s PRO 100 N -4.71 3.73 -0.28 -2.82 0.04 -1.26 -5.07 135.00 124.63 1pn5 s PRO 100 Ca 0.00 0.45 0.01 0.00 0.04 0.00 0.00 61.00 61.50 1pn5 s PRO 100 Cb 0.00 -2.37 0.15 0.00 0.04 0.00 0.00 34.50 32.33 1pn5 s PRO 100 CO 0.00 -0.10 0.40 0.00 0.04 0.00 0.00 177.00 177.34 1pn5 s ALA 101 N -2.48 -1.16 0.27 8.56 0.00 -1.26 -5.16 121.76 120.53 1pn5 s ALA 101 Ca 0.51 0.37 -0.17 0.00 0.00 0.00 0.00 51.96 52.67 1pn5 s ALA 101 Cb -0.10 -1.98 -0.09 0.00 0.00 0.00 0.00 23.12 20.96 1pn5 s ALA 101 CO 0.35 -1.64 0.72 -0.65 0.00 0.00 0.00 175.76 174.54 1pn5 s GLN 102 N 2.54 4.10 0.21 0.00 -1.52 -1.26 -5.09 119.66 118.64 1pn5 s GLN 102 Ca 0.10 0.73 -0.06 0.00 -1.95 0.00 0.00 55.36 54.19 1pn5 s GLN 102 Cb -0.13 -2.64 -0.06 0.00 -0.22 0.00 0.00 33.01 29.96 1pn5 s GLN 102 CO -0.27 0.27 0.47 -1.25 -0.25 0.00 0.00 175.29 174.27 1pn5 s PRO 103 N -2.52 3.68 -0.22 2.91 0.04 -1.26 -5.03 135.00 132.59 1pn5 s PRO 103 Ca 0.49 0.04 0.14 0.00 0.04 0.00 0.00 61.00 61.71 1pn5 s PRO 103 Cb -0.13 -2.73 0.58 0.00 0.04 0.00 0.00 34.50 32.25 1pn5 s PRO 103 CO 0.19 0.36 1.51 0.39 0.04 0.00 0.00 177.00 179.48 1pn5 n GLU 104 N -0.27 3.00 -2.66 4.56 -0.58 -1.26 -4.83 120.64 118.59 1pn5 n GLU 104 Ca -0.01 -2.96 -0.43 0.00 -0.42 0.00 0.00 57.16 53.34 1pn5 n GLU 104 Cb 0.53 -1.92 0.00 0.00 -0.57 0.00 0.00 31.44 29.47 1pn5 n GLU 104 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 1pn5 n LYS 105 N -0.49 3.27 -0.03 3.49 2.85 -1.26 -4.76 118.16 121.23 1pn5 n LYS 105 Ca 0.26 -3.48 0.08 0.00 -1.05 0.00 0.00 58.31 54.12 1pn5 n LYS 105 Cb 1.01 -3.26 0.40 0.00 -0.65 0.00 0.00 35.03 32.53 1pn5 n LYS 105 CO 0.00 0.00 0.00 -2.37 -0.05 0.00 0.00 177.40 174.98 1pn5 n THR 106 N 5.38 0.07 -4.95 0.58 5.66 -1.26 -4.59 114.28 115.17 1pn5 n THR 106 Ca 0.44 -0.10 -0.27 0.00 -3.05 0.00 0.00 64.05 61.06 1pn5 n THR 106 Cb 0.44 -0.07 -0.15 0.00 -1.55 0.00 0.00 70.33 68.99 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 -1.45 2.51 0.24 1.09 0.01 -1.26 -4.94 113.70 109.90 1pn5 s SER 107 Ca 0.24 -0.42 -0.02 0.00 1.31 0.00 0.00 55.95 57.06 1pn5 s SER 107 Cb 0.12 -0.26 0.28 0.00 0.21 0.00 0.00 66.02 66.37 1pn5 s SER 107 CO 0.19 0.24 1.70 1.23 0.41 0.00 0.00 173.24 177.00 1pn5 h GLY 108 N 5.42 0.79 2.00 3.44 0.00 -1.88 -0.02 103.07 112.81 1pn5 h GLY 108 Ca -0.40 -0.61 0.00 0.00 0.00 0.00 0.00 47.33 46.32 1pn5 h GLY 108 CO 0.47 0.56 0.00 1.15 0.00 0.00 0.00 176.54 178.71 1pn5 n MET 109 N -4.15 0.15 -0.00 4.80 -0.00 -1.26 -1.10 117.12 115.56 1pn5 n MET 109 Ca 0.01 0.61 0.06 0.00 -0.00 0.00 0.00 57.70 58.38 1pn5 n MET 109 Cb 0.38 -1.96 -0.08 0.00 -0.00 0.00 0.00 33.22 31.56 1pn5 n MET 109 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 175.97 174.06 1pn5 n GLU 110 N -2.28 2.30 0.20 3.17 4.07 -0.13 -3.41 120.64 124.56 1pn5 n GLU 110 Ca -0.01 -0.03 0.08 0.00 -0.06 0.00 0.00 57.16 57.14 1pn5 n GLU 110 Cb 0.07 -1.14 0.30 0.00 -0.06 0.00 0.00 31.44 30.61 1pn5 n GLU 110 CO 0.00 0.00 0.00 0.28 -0.06 0.00 0.00 177.13 177.35 1pn5 h VAL 111 N 0.00 0.62 0.17 6.31 2.07 -0.66 -3.30 116.25 121.46 1pn5 h VAL 111 Ca 0.00 -1.46 -0.01 0.00 0.82 0.00 0.00 66.70 66.05 1pn5 h VAL 111 Cb 0.36 1.99 0.00 0.00 -1.52 0.00 0.00 31.29 32.12 1pn5 h VAL 111 CO 0.00 0.29 -0.08 0.00 0.02 0.00 0.00 177.57 177.80 1pn5 h ALA 112 N 1.70 -0.22 -0.93 1.67 0.00 -1.13 -0.22 119.26 120.13 1pn5 h ALA 112 Ca -0.00 -0.21 0.20 0.00 0.00 0.00 0.00 54.91 54.90 1pn5 h ALA 112 Cb 0.96 0.09 -0.11 0.00 0.00 0.00 0.00 17.79 18.73 1pn5 h ALA 112 CO 0.04 -0.39 0.49 0.66 0.00 0.00 0.00 179.25 180.05 1pn5 h SER 113 N -0.69 0.55 -0.23 0.00 4.64 -1.73 -2.12 113.55 113.97 1pn5 h SER 113 Ca -0.02 0.12 -0.07 0.00 -0.47 0.00 0.00 61.79 61.35 1pn5 h SER 113 Cb 0.49 0.04 -0.01 0.00 -0.31 0.00 0.00 62.40 62.62 1pn5 h SER 113 CO 0.04 0.14 -0.12 0.22 -0.87 0.00 0.00 176.83 176.24 1pn5 h TYR 114 N 0.58 0.55 -0.67 4.77 3.20 -1.58 -1.81 116.97 122.00 1pn5 h TYR 114 Ca 0.56 -0.14 -0.06 0.00 3.14 0.00 0.00 58.73 62.22 1pn5 h TYR 114 Cb 0.95 -0.13 -0.03 0.00 1.54 0.00 0.00 36.73 39.06 1pn5 h TYR 114 CO -0.07 0.76 0.17 -0.07 -1.64 0.00 0.00 178.16 177.31 1pn5 h LEU 115 N 0.19 1.00 -0.70 2.82 3.38 -0.58 0.75 115.31 122.17 1pn5 h LEU 115 Ca 0.05 -0.20 0.00 0.00 0.09 0.00 0.00 57.88 57.82 1pn5 h LEU 115 Cb 0.62 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.07 1pn5 h LEU 115 CO 0.03 0.96 0.44 0.58 0.09 0.00 0.00 178.44 180.55 1pn5 h VAL 116 N 1.01 1.19 -0.05 1.22 2.07 -1.31 -1.13 116.25 119.26 1pn5 h VAL 116 Ca 0.21 -0.39 -0.00 0.00 0.82 0.00 0.00 66.70 67.35 1pn5 h VAL 116 Cb 0.34 0.19 -0.00 0.00 -1.52 0.00 0.00 31.29 30.30 1pn5 h VAL 116 CO -0.00 0.19 0.02 0.00 0.02 0.00 0.00 177.57 177.80 1pn5 h ALA 117 N 1.24 0.06 -0.04 1.67 0.00 -0.50 -0.90 119.26 120.79 1pn5 h ALA 117 Ca 0.25 -0.10 -0.15 0.00 0.00 0.00 0.00 54.91 54.91 1pn5 h ALA 117 Cb -0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1pn5 h ALA 117 CO -0.05 -0.34 -0.66 1.96 0.00 0.00 0.00 179.25 180.16 1pn5 h GLN 118 N -0.11 0.19 0.00 0.00 1.08 -0.75 -3.40 115.11 112.12 1pn5 h GLN 118 Ca 0.01 -0.15 0.00 0.00 -1.45 0.00 0.00 58.65 57.07 1pn5 h GLN 118 Cb 0.20 0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.66 1pn5 h GLN 118 CO -0.00 0.78 -0.55 0.66 -0.95 0.00 0.00 178.83 178.78 1pn5 n TYR 119 N -3.82 0.00 0.00 2.96 4.02 -0.45 -5.08 117.16 114.79 1pn5 n TYR 119 Ca -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.87 1pn5 n TYR 119 Cb 0.66 0.11 0.00 0.00 -0.02 0.00 0.00 39.34 40.09 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 2.46 2.91 0.11 2.72 0.00 -0.34 -4.77 105.19 108.27 1pn5 n GLY 120 Ca 0.00 -1.95 0.11 0.00 0.00 0.00 0.00 46.02 44.17 1pn5 n GLY 120 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1pn5 n GLU 121 N 0.01 0.15 0.00 1.61 -0.00 -1.26 -0.48 120.64 120.67 1pn5 n GLU 121 Ca 0.00 0.41 0.00 0.00 -0.00 0.00 0.00 57.16 57.57 1pn5 n GLU 121 Cb 0.00 -1.80 0.00 0.00 -0.00 0.00 0.00 31.44 29.64 1pn5 n GLU 121 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.13 178.07 1pn5 n GLN 122 N -2.09 0.00 0.26 3.44 0.00 -1.26 -3.69 117.38 114.04 1pn5 n GLN 122 Ca 0.02 0.03 0.11 0.00 -0.00 0.00 0.00 57.00 57.16 1pn5 n GLN 122 Cb 0.20 -0.92 0.72 0.00 0.00 0.00 0.00 30.24 30.23 1pn5 n GLN 122 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1pn5 h ARG 123 N 0.00 0.00 0.00 3.69 -0.00 -1.76 0.31 114.38 116.62 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 0.08 0.00 0.00 0.00 0.00 0.00 179.97 180.06 1pn5 n ALA 124 N -2.38 1.02 0.01 0.04 0.00 0.37 -1.03 120.51 118.54 1pn5 n ALA 124 Ca -0.02 0.13 -0.01 0.00 0.00 0.00 0.00 53.44 53.54 1pn5 n ALA 124 Cb 0.17 -1.20 -0.00 0.00 0.00 0.00 0.00 19.45 18.42 1pn5 n ALA 124 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 1pn5 n TRP 125 N -1.99 0.00 -0.28 0.00 -0.00 -0.48 -4.58 117.44 110.10 1pn5 n TRP 125 Ca -0.01 0.00 0.21 0.00 -0.00 0.00 0.00 57.50 57.70 1pn5 n TRP 125 Cb 0.03 -0.04 0.52 0.00 -0.00 0.00 0.00 31.31 31.82 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 -0.04 0.41 0.00 5.87 3.58 -0.36 0.32 116.42 126.19 1pn5 h ASP 126 Ca -0.02 0.06 -0.09 0.00 0.42 0.00 0.00 57.03 57.40 1pn5 h ASP 126 Cb 0.68 -0.02 -0.01 0.00 1.72 0.00 0.00 39.33 41.70 1pn5 h ASP 126 CO -0.01 0.13 -0.50 0.25 -2.88 0.00 0.00 179.24 176.22 1pn5 h LEU 127 N 0.39 0.00 -0.97 2.28 5.85 -1.29 -3.38 115.31 118.18 1pn5 h LEU 127 Ca 0.52 -0.68 0.20 0.00 0.84 0.00 0.00 57.88 58.77 1pn5 h LEU 127 Cb 1.34 0.00 -0.11 0.00 0.37 0.00 0.00 40.66 42.26 1pn5 h LEU 127 CO -0.21 1.13 0.56 0.00 -0.34 0.00 0.00 178.44 179.58 1pn5 h ALA 128 N -0.32 1.63 -0.36 1.25 0.00 -0.84 -0.49 119.26 120.12 1pn5 h ALA 128 Ca -0.13 0.10 0.07 0.00 0.00 0.00 0.00 54.91 54.95 1pn5 h ALA 128 Cb 1.01 -0.02 -0.07 0.00 0.00 0.00 0.00 17.79 18.71 1pn5 h ALA 128 CO -0.08 -0.15 -0.08 -0.07 0.00 0.00 0.00 179.25 178.87 1pn5 h LEU 129 N 0.65 -0.31 -1.80 0.00 4.07 -0.64 -2.27 115.31 115.01 1pn5 h LEU 129 Ca 0.58 0.11 0.11 0.00 0.08 0.00 0.00 57.88 58.76 1pn5 h LEU 129 Cb 0.98 0.21 -0.03 0.00 1.08 0.00 0.00 40.66 42.91 1pn5 h LEU 129 CO -0.43 -0.11 0.36 -0.74 -1.08 0.00 0.00 178.44 176.45 1pn5 h HIS 130 N 0.01 0.24 0.00 1.13 -0.00 -1.26 -0.60 115.15 114.67 1pn5 h HIS 130 Ca 0.18 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.55 1pn5 h HIS 130 Cb 0.27 -0.08 0.00 0.00 -0.00 0.00 0.00 27.41 27.60 1pn5 h HIS 130 CO -0.32 0.11 0.00 2.41 -0.00 0.00 0.00 177.93 180.13 1pn5 n THR 131 N -4.45 1.75 -0.28 6.26 -1.04 -0.85 -0.55 114.28 115.12 1pn5 n THR 131 Ca 0.09 0.44 0.02 0.00 -2.04 0.00 0.00 64.05 62.56 1pn5 n THR 131 Cb 0.44 -1.41 0.15 0.00 -1.82 0.00 0.00 70.33 67.69 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 0.84 -0.16 -1.42 5.08 -1.25 -2.28 115.95 116.76 1pn5 h TRP 132 Ca 0.00 0.03 -0.08 0.00 1.08 0.00 0.00 58.89 59.92 1pn5 h TRP 132 Cb 0.02 -0.26 -0.01 0.00 -3.00 0.00 0.00 29.16 25.91 1pn5 h TRP 132 CO 0.00 0.36 -0.24 1.05 -1.28 0.00 0.00 178.44 178.33 1pn5 h GLU 133 N 0.79 0.29 0.53 0.12 4.11 -1.05 0.38 114.58 119.75 1pn5 h GLU 133 Ca 0.38 -0.10 -0.03 0.00 0.07 0.00 0.00 59.36 59.69 1pn5 h GLU 133 Cb 0.31 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.54 1pn5 h GLU 133 CO -0.23 0.52 -0.25 1.96 0.07 0.00 0.00 179.01 181.08 1pn5 h GLN 134 N 0.26 -0.68 0.00 1.06 1.08 -1.66 -3.33 115.11 111.84 1pn5 h GLN 134 Ca 0.04 0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.29 1pn5 h GLN 134 Cb 0.58 0.16 0.00 0.00 -0.05 0.00 0.00 27.48 28.16 1pn5 h GLN 134 CO 0.04 -0.46 0.00 -1.33 -0.95 0.00 0.00 178.83 176.13 1pn5 n MET 135 N -4.42 0.12 -0.61 1.46 2.81 -0.87 -4.91 117.12 110.70 1pn5 n MET 135 Ca -0.09 0.22 0.00 0.00 -1.81 0.00 0.00 57.70 56.02 1pn5 n MET 135 Cb 0.28 -1.68 0.00 0.00 -0.71 0.00 0.00 33.22 31.11 1pn5 n MET 135 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1pn5 n GLY 136 N 0.76 0.79 3.57 3.03 0.00 0.13 -5.00 105.19 108.47 1pn5 n GLY 136 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 1pn5 n GLY 136 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1pn5 s LEU 137 N 0.00 3.58 0.13 0.99 2.01 -1.02 -4.84 118.68 119.53 1pn5 s LEU 137 Ca 0.00 -1.76 -0.25 0.00 0.01 0.00 0.00 54.13 52.13 1pn5 s LEU 137 Cb 0.00 -2.57 -0.04 0.00 0.01 0.00 0.00 46.19 43.59 1pn5 s LEU 137 CO 0.00 -1.51 1.64 -0.09 1.01 0.00 0.00 176.35 177.40 1pn5 h ARG 138 N 9.12 -0.34 0.00 1.70 9.65 -1.94 -2.93 114.38 129.62 1pn5 h ARG 138 Ca 0.28 0.02 -0.02 0.00 -1.10 0.00 0.00 59.98 59.17 1pn5 h ARG 138 Cb 0.96 0.08 -0.00 0.00 -1.39 0.00 0.00 29.97 29.62 1pn5 h ARG 138 CO 1.42 -0.23 -0.09 0.66 2.80 0.00 0.00 179.97 184.54 1pn5 h SER 139 N -0.36 0.00 0.54 -3.80 4.64 -1.99 -2.32 113.55 110.26 1pn5 h SER 139 Ca 0.07 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.37 1pn5 h SER 139 Cb 0.46 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.55 1pn5 h SER 139 CO -0.24 0.09 -0.26 -0.07 -0.87 0.00 0.00 176.83 175.47 1pn5 h LEU 140 N 0.00 -0.61 -1.07 5.97 -0.00 -1.93 0.69 115.31 118.35 1pn5 h LEU 140 Ca -0.00 0.02 0.06 0.00 -0.00 0.00 0.00 57.88 57.96 1pn5 h LEU 140 Cb 0.22 0.16 -0.06 0.00 -0.00 0.00 0.00 40.66 40.98 1pn5 h LEU 140 CO 0.01 -0.20 0.62 0.00 -0.00 0.00 0.00 178.44 178.87 1pn5 h ALA 142 N 1.48 -1.11 0.00 0.00 0.00 -1.42 -3.23 119.26 114.98 1pn5 h ALA 142 Ca 0.41 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1pn5 h ALA 142 Cb 0.17 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1pn5 h ALA 142 CO -0.16 -1.07 0.00 1.96 0.00 0.00 0.00 179.25 179.99 1pn5 h GLN 143 N -0.64 0.00 0.00 0.00 4.20 -0.67 0.58 115.11 118.58 1pn5 h GLN 143 Ca -0.06 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.65 1pn5 h GLN 143 Cb 0.47 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.25 1pn5 h GLN 143 CO 0.10 0.00 0.00 0.00 -0.67 0.00 0.00 178.83 178.26 1pn5 n ALA 144 N -2.01 1.62 -0.03 3.87 0.00 -0.16 -4.05 120.51 119.75 1pn5 n ALA 144 Ca -0.00 0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.52 1pn5 n ALA 144 Cb 0.21 -1.37 0.00 0.00 0.00 0.00 0.00 19.45 18.29 1pn5 n ALA 144 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1pn5 n GLN 145 N -2.17 1.72 0.00 0.00 6.02 0.00 -4.78 117.38 118.17 1pn5 n GLN 145 Ca 0.02 -0.00 0.02 0.00 -0.01 0.00 0.00 57.00 57.03 1pn5 n GLN 145 Cb 0.21 -0.15 0.14 0.00 1.02 0.00 0.00 30.24 31.47 1pn5 n GLN 145 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 177.06 176.44 1pn5 n GLU 146 N -0.25 0.24 0.00 -1.09 -0.58 -0.08 -4.73 120.64 114.15 1pn5 n GLU 146 Ca 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 1pn5 n GLU 146 Cb 0.01 -1.31 0.00 0.00 -0.57 0.00 0.00 31.44 29.57 1pn5 n GLU 146 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1pn5 n GLY 147 N -0.41 1.02 3.57 0.62 0.00 -1.26 -5.05 105.19 103.68 1pn5 n GLY 147 Ca 0.04 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 1pn5 n GLY 147 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pn5 s ALA 148 N -2.00 2.47 -0.10 4.61 0.00 -1.26 -4.88 121.76 120.60 1pn5 s ALA 148 Ca 0.00 -0.39 -0.33 0.00 0.00 0.00 0.00 51.96 51.24 1pn5 s ALA 148 Cb 0.00 -4.19 0.15 0.00 0.00 0.00 0.00 23.12 19.08 1pn5 s ALA 148 CO 0.00 -3.37 1.43 0.20 0.00 0.00 0.00 175.76 174.02 1pn5 s GLY 149 N 6.93 -0.49 0.18 0.00 0.00 -1.26 -4.88 107.32 107.80 1pn5 s GLY 149 Ca 0.69 0.99 -0.24 0.00 0.00 0.00 0.00 44.72 46.16 1pn5 s GLY 149 CO 0.25 0.20 0.85 0.30 0.00 0.00 0.00 173.10 174.70 1pn5 s HIS 150 N -2.04 -0.20 0.00 1.90 3.76 -1.26 -5.26 115.29 112.18 1pn5 s HIS 150 Ca 0.15 -0.13 0.00 0.00 -0.15 0.00 0.00 55.06 54.93 1pn5 s HIS 150 Cb 0.07 0.65 0.00 0.00 1.11 0.00 0.00 32.58 34.41 1pn5 s HIS 150 CO -0.06 -0.93 0.00 0.45 -0.85 0.00 0.00 174.74 173.35