#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pc4 s PHE 2 N 0.00 3.41 -0.01 0.00 0.40 -1.26 -0.82 117.98 119.70 1pc4 s PHE 2 Ca 0.00 0.20 0.00 0.00 -0.60 0.00 0.00 56.93 56.53 1pc4 s PHE 2 Cb 0.00 -1.91 0.02 0.00 0.51 0.00 0.00 43.02 41.64 1pc4 s PHE 2 CO 0.00 0.10 0.02 0.08 0.70 0.00 0.00 175.22 176.11 1pc4 s VAL 3 N -2.28 -0.02 -0.10 -0.44 1.01 0.11 -4.74 120.40 113.95 1pc4 s VAL 3 Ca 0.41 0.13 -0.21 0.00 0.00 0.00 0.00 61.98 62.31 1pc4 s VAL 3 Cb -0.10 -0.07 -0.04 0.00 0.00 0.00 0.00 36.38 36.18 1pc4 s VAL 3 CO 0.34 0.06 0.60 -0.69 0.00 0.00 0.00 175.10 175.41 1pc4 s VAL 4 N 0.68 5.11 0.00 2.92 1.01 -1.26 -1.35 120.40 127.50 1pc4 s VAL 4 Ca -0.06 1.21 0.00 0.00 0.00 0.00 0.00 61.98 63.13 1pc4 s VAL 4 Cb -0.08 -3.93 0.00 0.00 0.00 0.00 0.00 36.38 32.36 1pc4 s VAL 4 CO -0.02 0.27 0.00 0.35 0.00 0.00 0.00 175.10 175.70 1pc4 n THR 5 N 3.82 0.00 -0.10 3.92 -2.24 0.13 -4.88 114.28 114.93 1pc4 n THR 5 Ca -0.04 0.00 -0.01 0.00 -2.27 0.00 0.00 64.05 61.73 1pc4 n THR 5 Cb 0.51 -0.18 0.24 0.00 -2.10 0.00 0.00 70.33 68.81 1pc4 n THR 5 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1pc4 h ASP 6 N 0.00 0.69 0.46 3.42 1.82 -1.95 -2.69 116.42 118.17 1pc4 h ASP 6 Ca 0.00 -0.10 0.00 0.00 -0.39 0.00 0.00 57.03 56.54 1pc4 h ASP 6 Cb 0.00 -0.18 0.00 0.00 0.68 0.00 0.00 39.33 39.83 1pc4 h ASP 6 CO 0.00 0.66 0.00 -3.20 -1.61 0.00 0.00 179.24 175.09 1pc4 n ASN 7 N -4.31 0.00 0.00 2.28 5.15 -1.26 -1.64 115.26 115.48 1pc4 n ASN 7 Ca 0.04 0.38 -0.05 0.00 -0.60 0.00 0.00 54.58 54.35 1pc4 n ASN 7 Cb 0.19 -0.44 0.16 0.00 -0.53 0.00 0.00 39.78 39.16 1pc4 n ASN 7 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1pc4 s ILE 9 N -4.42 2.13 0.00 0.00 1.01 -0.65 -0.27 121.20 119.00 1pc4 s ILE 9 Ca -0.07 0.10 0.00 0.00 0.00 0.00 0.00 60.65 60.68 1pc4 s ILE 9 Cb 0.13 -3.06 0.00 0.00 0.01 0.00 0.00 42.46 39.54 1pc4 s ILE 9 CO 0.80 0.01 0.00 0.29 0.00 0.00 0.00 174.94 176.04 1pc4 n LYS 10 N 3.66 -0.59 -0.01 2.79 5.02 -0.73 -4.79 118.16 123.52 1pc4 n LYS 10 Ca 0.14 0.15 -0.02 0.00 -2.02 0.00 0.00 58.31 56.55 1pc4 n LYS 10 Cb 0.36 -3.81 -0.01 0.00 -0.02 0.00 0.00 35.03 31.56 1pc4 n LYS 10 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1pc4 n LYS 12 N -3.41 -1.53 0.17 0.00 4.81 -0.00 -1.98 118.16 116.22 1pc4 n LYS 12 Ca -0.04 0.35 0.04 0.00 -0.87 0.00 0.00 58.31 57.79 1pc4 n LYS 12 Cb 0.14 -3.88 0.45 0.00 0.02 0.00 0.00 35.03 31.77 1pc4 n LYS 12 CO 0.00 0.00 0.00 1.88 1.17 0.00 0.00 177.40 180.45 1pc4 h TYR 13 N -2.03 0.12 -0.79 5.64 0.05 -1.91 -3.36 116.97 114.69 1pc4 h TYR 13 Ca -0.67 -0.01 -0.34 0.00 0.05 0.00 0.00 58.73 57.76 1pc4 h TYR 13 Cb 1.38 -0.03 -0.13 0.00 1.01 0.00 0.00 36.73 38.95 1pc4 h TYR 13 CO 0.39 0.26 -0.31 0.25 -1.05 0.00 0.00 178.16 177.70 1pc4 n THR 14 N -4.31 0.00 0.30 -2.88 -2.24 -1.26 -4.28 114.28 99.61 1pc4 n THR 14 Ca -0.02 0.00 0.18 0.00 -2.27 0.00 0.00 64.05 61.95 1pc4 n THR 14 Cb 0.25 -1.73 0.81 0.00 -2.10 0.00 0.00 70.33 67.56 1pc4 n THR 14 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1pc4 h ASP 15 N 0.00 0.00 -0.30 3.42 5.19 -1.90 -3.11 116.42 119.72 1pc4 h ASP 15 Ca -0.34 0.00 -0.05 0.00 -0.62 0.00 0.00 57.03 56.02 1pc4 h ASP 15 Cb 1.19 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 40.68 1pc4 h ASP 15 CO 0.50 0.00 0.04 0.00 -3.12 0.00 0.00 179.24 176.66 1pc4 h VAL 17 N 0.58 0.96 0.00 0.00 -1.51 -1.90 -3.17 116.25 111.21 1pc4 h VAL 17 Ca 0.13 -1.04 -0.00 0.00 -1.23 0.00 0.00 66.70 64.55 1pc4 h VAL 17 Cb 0.31 1.60 -0.00 0.00 -2.13 0.00 0.00 31.29 31.07 1pc4 h VAL 17 CO 0.01 0.27 -0.02 -0.33 -1.23 0.00 0.00 177.57 176.27 1pc4 h GLU 18 N 0.00 0.00 -0.03 5.19 4.39 -1.72 -2.47 114.58 119.95 1pc4 h GLU 18 Ca -0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 1pc4 h GLU 18 Cb 0.58 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.23 1pc4 h GLU 18 CO 0.04 0.02 -0.03 1.33 -1.16 0.00 0.00 179.01 179.20 1pc4 n VAL 19 N -3.12 0.00 -2.55 3.13 0.24 -1.20 -4.92 118.33 109.91 1pc4 n VAL 19 Ca 0.01 -0.48 -0.43 0.00 -2.04 0.00 0.00 64.34 61.40 1pc4 n VAL 19 Cb 0.34 1.42 -0.02 0.00 -1.47 0.00 0.00 33.84 34.11 1pc4 n VAL 19 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1pc4 h PRO 21 N 9.51 0.00 -0.25 0.00 0.11 -1.91 -3.01 132.00 136.45 1pc4 h PRO 21 Ca -0.24 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.87 1pc4 h PRO 21 Cb 1.07 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1pc4 h PRO 21 CO 1.12 0.11 0.00 1.33 -0.21 0.00 0.00 178.00 180.36 1pc4 n VAL 22 N -3.70 1.26 -3.83 3.15 0.24 -1.26 -5.02 118.33 109.17 1pc4 n VAL 22 Ca -0.02 -1.21 -0.26 0.00 -2.04 0.00 0.00 64.34 60.82 1pc4 n VAL 22 Cb 0.23 0.34 0.01 0.00 -1.47 0.00 0.00 33.84 32.94 1pc4 n VAL 22 CO 0.00 0.00 0.00 0.47 -2.14 0.00 0.00 176.83 175.16 1pc4 n ASP 23 N 0.06 -1.68 -1.52 -1.34 10.43 -1.14 -4.90 116.55 116.46 1pc4 n ASP 23 Ca 0.11 -0.96 -0.10 0.00 2.57 0.00 0.00 54.79 56.41 1pc4 n ASP 23 Cb 0.48 -3.37 0.20 0.00 1.84 0.00 0.00 41.12 40.27 1pc4 n ASP 23 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 1pc4 s PHE 25 N -3.23 3.62 -0.02 0.00 0.40 -1.26 -1.15 117.98 116.34 1pc4 s PHE 25 Ca 0.49 0.64 0.04 0.00 -0.60 0.00 0.00 56.93 57.50 1pc4 s PHE 25 Cb 0.43 -2.05 -0.01 0.00 0.51 0.00 0.00 43.02 41.91 1pc4 s PHE 25 CO 0.04 0.68 -0.15 0.71 0.70 0.00 0.00 175.22 177.21 1pc4 s TYR 26 N -0.94 1.39 -0.19 0.36 2.02 -0.22 -0.10 117.35 119.67 1pc4 s TYR 26 Ca 0.17 -0.32 -0.04 0.00 -0.37 0.00 0.00 57.07 56.51 1pc4 s TYR 26 Cb -0.13 -0.92 -0.02 0.00 -0.40 0.00 0.00 41.96 40.49 1pc4 s TYR 26 CO 0.06 -0.08 -0.03 -2.00 -1.57 0.00 0.00 175.55 171.92 1pc4 s GLU 27 N -0.12 3.52 0.45 -0.62 2.12 -0.18 -0.65 118.70 123.21 1pc4 s GLU 27 Ca 0.01 -0.57 0.07 0.00 0.36 0.00 0.00 54.97 54.84 1pc4 s GLU 27 Cb -0.08 -2.98 -0.00 0.00 0.26 0.00 0.00 34.13 31.32 1pc4 s GLU 27 CO 0.00 -0.00 0.42 0.20 -0.54 0.00 0.00 175.26 175.34 1pc4 s GLY 28 N 1.00 2.15 0.31 -1.50 0.00 0.42 -3.99 107.32 105.70 1pc4 s GLY 28 Ca 0.01 -1.80 0.06 0.00 0.00 0.00 0.00 44.72 42.98 1pc4 s GLY 28 CO 0.01 -1.73 1.82 -2.55 0.00 0.00 0.00 173.10 170.64 1pc4 h PRO 29 N 0.91 0.78 0.00 2.90 0.11 -1.87 -3.27 132.00 131.57 1pc4 h PRO 29 Ca -0.40 -0.05 -0.09 0.00 0.11 0.00 0.00 66.00 65.57 1pc4 h PRO 29 Cb 1.27 -0.18 -0.20 0.00 0.11 0.00 0.00 31.00 32.01 1pc4 h PRO 29 CO 0.56 0.52 -0.76 0.27 -0.21 0.00 0.00 178.00 178.38 1pc4 n ASN 30 N -4.66 0.69 -3.46 -2.05 0.23 -1.26 -5.05 115.26 99.70 1pc4 n ASN 30 Ca 0.21 -2.14 -0.14 0.00 -0.53 0.00 0.00 54.58 51.98 1pc4 n ASN 30 Cb 0.49 -0.28 -0.04 0.00 -2.08 0.00 0.00 39.78 37.88 1pc4 n ASN 30 CO 0.00 0.00 0.00 0.12 -0.93 0.00 0.00 177.26 176.45 1pc4 s PHE 31 N -0.28 -0.58 0.08 -2.53 5.36 -1.23 -1.77 117.98 117.04 1pc4 s PHE 31 Ca 0.21 0.63 0.09 0.00 -0.96 0.00 0.00 56.93 56.90 1pc4 s PHE 31 Cb 0.23 0.50 -0.03 0.00 -0.34 0.00 0.00 43.02 43.38 1pc4 s PHE 31 CO -0.09 -0.74 -0.24 -0.51 -1.46 0.00 0.00 175.22 172.17 1pc4 s LEU 32 N -2.14 2.24 0.15 6.12 1.02 -1.26 -0.44 118.68 124.38 1pc4 s LEU 32 Ca -0.03 -0.65 0.05 0.00 0.02 0.00 0.00 54.13 53.52 1pc4 s LEU 32 Cb -0.01 -1.13 -0.04 0.00 0.02 0.00 0.00 46.19 45.03 1pc4 s LEU 32 CO -0.04 0.18 -0.11 0.68 0.02 0.00 0.00 176.35 177.07 1pc4 s VAL 33 N -0.96 1.25 -0.19 -1.59 -7.23 0.18 -4.76 120.40 107.09 1pc4 s VAL 33 Ca 0.11 -2.05 -0.07 0.00 -1.81 0.00 0.00 61.98 58.16 1pc4 s VAL 33 Cb -0.10 -1.84 -0.04 0.00 0.56 0.00 0.00 36.38 34.97 1pc4 s VAL 33 CO 0.04 -0.70 0.05 -0.63 -0.31 0.00 0.00 175.10 173.54 1pc4 s ILE 34 N -3.18 4.56 -0.45 -0.62 1.01 -1.26 -1.05 121.20 120.21 1pc4 s ILE 34 Ca 0.17 -0.11 -0.28 0.00 0.00 0.00 0.00 60.65 60.42 1pc4 s ILE 34 Cb 0.02 -3.06 0.01 0.00 0.01 0.00 0.00 42.46 39.43 1pc4 s ILE 34 CO 0.01 0.44 1.44 -2.28 0.00 0.00 0.00 174.94 174.56 1pc4 s HIS 35 N 0.61 2.32 0.37 3.97 5.65 -0.30 -4.42 115.29 123.49 1pc4 s HIS 35 Ca 0.02 0.63 0.30 0.00 0.25 0.00 0.00 55.06 56.26 1pc4 s HIS 35 Cb -0.13 -4.32 1.50 0.00 -1.18 0.00 0.00 32.58 28.45 1pc4 s HIS 35 CO 0.02 -2.04 2.07 -1.00 -0.65 0.00 0.00 174.74 173.14 1pc4 h PRO 36 N 11.01 0.00 0.00 2.88 0.13 -1.88 -1.09 132.00 143.05 1pc4 h PRO 36 Ca -0.28 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.85 1pc4 h PRO 36 Cb 1.11 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.24 1pc4 h PRO 36 CO 1.11 0.10 -0.65 -0.25 -0.23 0.00 0.00 178.00 178.08 1pc4 n ASP 37 N -3.47 0.66 0.01 1.44 9.92 -1.26 -3.91 116.55 119.94 1pc4 n ASP 37 Ca -0.01 0.05 -0.14 0.00 -0.53 0.00 0.00 54.79 54.15 1pc4 n ASP 37 Cb 0.25 0.23 -0.14 0.00 -0.64 0.00 0.00 41.12 40.82 1pc4 n ASP 37 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 1pc4 h GLU 38 N 0.00 0.14 -6.42 -1.24 5.08 -1.75 -3.47 114.58 106.92 1pc4 h GLU 38 Ca 0.00 -0.24 -0.62 0.00 -1.00 0.00 0.00 59.36 57.51 1pc4 h GLU 38 Cb 0.71 0.09 0.06 0.00 0.50 0.00 0.00 28.75 30.11 1pc4 h GLU 38 CO 0.00 0.88 0.67 0.00 -1.00 0.00 0.00 179.01 179.56 1pc4 n ILE 40 N 3.09 2.15 -2.42 0.00 -5.35 -1.26 -4.71 119.36 110.87 1pc4 n ILE 40 Ca 0.17 -1.50 -0.17 0.00 -0.27 0.00 0.00 62.75 60.98 1pc4 n ILE 40 Cb 0.25 -0.08 -0.00 0.00 -1.74 0.00 0.00 39.64 38.07 1pc4 n ILE 40 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 1pc4 n ASP 41 N 0.27 -5.10 0.18 7.28 9.92 -1.26 -4.87 116.55 122.97 1pc4 n ASP 41 Ca 0.23 -0.05 0.13 0.00 -0.53 0.00 0.00 54.79 54.57 1pc4 n ASP 41 Cb 0.92 -4.15 0.43 0.00 -0.64 0.00 0.00 41.12 37.68 1pc4 n ASP 41 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1pc4 n ALA 43 N -1.93 0.00 0.25 0.00 0.00 -1.26 -4.89 120.51 112.68 1pc4 n ALA 43 Ca 0.03 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.57 1pc4 n ALA 43 Cb 0.38 -0.30 0.64 0.00 0.00 0.00 0.00 19.45 20.17 1pc4 n ALA 43 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1pc4 h LEU 44 N 0.00 0.00 -0.53 0.00 3.38 -1.91 -2.69 115.31 113.56 1pc4 h LEU 44 Ca 0.00 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 1pc4 h LEU 44 Cb 0.01 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 1pc4 h LEU 44 CO 0.00 0.16 -0.22 0.00 0.09 0.00 0.00 178.44 178.47 1pc4 h GLU 46 N 0.00 0.11 0.00 0.00 4.81 -1.82 -2.00 114.58 115.68 1pc4 h GLU 46 Ca -0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1pc4 h GLU 46 Cb 0.97 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 30.33 1pc4 h GLU 46 CO 0.03 0.20 0.00 -0.35 -0.73 0.00 0.00 179.01 178.16 1pc4 n PRO 47 N -4.96 0.13 0.13 0.92 -0.04 -1.26 -3.32 135.00 126.60 1pc4 n PRO 47 Ca -0.06 0.14 0.12 0.00 -0.04 0.00 0.00 63.50 63.67 1pc4 n PRO 47 Cb 0.09 -1.50 0.22 0.00 -0.04 0.00 0.00 33.50 32.27 1pc4 n PRO 47 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1pc4 h GLU 48 N 0.00 0.00 -5.33 0.54 4.39 -1.54 -3.45 114.58 109.19 1pc4 h GLU 48 Ca 0.00 0.00 -0.66 0.00 0.34 0.00 0.00 59.36 59.04 1pc4 h GLU 48 Cb 0.26 0.00 -0.16 0.00 -0.10 0.00 0.00 28.75 28.75 1pc4 h GLU 48 CO 0.00 0.00 0.10 0.00 -1.16 0.00 0.00 179.01 177.95 1pc4 h ALA 50 N 8.88 1.06 -0.01 0.00 0.00 -1.91 0.30 119.26 127.58 1pc4 h ALA 50 Ca -0.26 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1pc4 h ALA 50 Cb 1.10 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.88 1pc4 h ALA 50 CO 0.89 0.04 0.00 0.00 0.00 0.00 0.00 179.25 180.19 1pc4 n ALA 51 N -2.13 2.65 -3.17 0.00 0.00 -1.26 -4.90 120.51 111.70 1pc4 n ALA 51 Ca -0.01 -0.27 -0.21 0.00 0.00 0.00 0.00 53.44 52.96 1pc4 n ALA 51 Cb 0.22 -1.40 -0.00 0.00 0.00 0.00 0.00 19.45 18.27 1pc4 n ALA 51 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1pc4 n GLN 52 N -0.64 -3.22 0.03 0.00 6.02 0.09 -4.80 117.38 114.86 1pc4 n GLN 52 Ca 0.22 0.49 0.12 0.00 -0.01 0.00 0.00 57.00 57.82 1pc4 n GLN 52 Cb 0.18 -5.18 0.28 0.00 1.02 0.00 0.00 30.24 26.53 1pc4 n GLN 52 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1pc4 n ALA 53 N -3.26 3.06 -2.65 -1.58 0.00 -1.26 -4.88 120.51 109.93 1pc4 n ALA 53 Ca -0.04 -0.26 -0.38 0.00 0.00 0.00 0.00 53.44 52.77 1pc4 n ALA 53 Cb 0.55 -1.21 -0.06 0.00 0.00 0.00 0.00 19.45 18.73 1pc4 n ALA 53 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1pc4 s ILE 54 N -3.07 5.17 0.05 0.00 1.01 -1.26 0.18 121.20 123.28 1pc4 s ILE 54 Ca 0.09 0.82 0.04 0.00 0.00 0.00 0.00 60.65 61.60 1pc4 s ILE 54 Cb 0.16 -3.74 -0.03 0.00 0.01 0.00 0.00 42.46 38.86 1pc4 s ILE 54 CO 0.68 0.42 -0.11 -0.36 0.00 0.00 0.00 174.94 175.57 1pc4 s PHE 55 N 0.05 0.93 0.62 3.97 0.40 -0.46 -4.90 117.98 118.59 1pc4 s PHE 55 Ca 0.23 -0.46 -0.19 0.00 -0.60 0.00 0.00 56.93 55.91 1pc4 s PHE 55 Cb -0.15 -0.54 -0.02 0.00 0.51 0.00 0.00 43.02 42.82 1pc4 s PHE 55 CO 0.10 -0.01 1.29 -1.54 0.70 0.00 0.00 175.22 175.75 1pc4 s SER 56 N -1.59 4.84 0.26 1.36 1.04 -1.26 0.09 113.70 118.44 1pc4 s SER 56 Ca -0.06 2.60 -0.02 0.00 0.48 0.00 0.00 55.95 58.96 1pc4 s SER 56 Cb -0.10 -2.62 0.48 0.00 0.10 0.00 0.00 66.02 63.89 1pc4 s SER 56 CO 0.01 -1.85 1.78 -0.08 0.98 0.00 0.00 173.24 174.09 1pc4 h GLU 57 N 0.78 0.68 0.00 4.02 4.81 -1.30 -0.15 114.58 123.42 1pc4 h GLU 57 Ca -0.51 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 58.68 1pc4 h GLU 57 Cb 1.32 -0.15 0.00 0.00 0.63 0.00 0.00 28.75 30.55 1pc4 h GLU 57 CO 0.54 0.45 0.00 -0.25 -0.73 0.00 0.00 179.01 179.03 1pc4 n ASP 58 N -4.81 0.00 -0.21 1.04 8.00 -1.26 -2.38 116.55 116.93 1pc4 n ASP 58 Ca 0.16 0.32 0.02 0.00 0.71 0.00 0.00 54.79 56.00 1pc4 n ASP 58 Cb 0.37 -0.41 0.04 0.00 -0.02 0.00 0.00 41.12 41.11 1pc4 n ASP 58 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1pc4 n GLU 59 N -1.41 1.89 -1.70 -1.24 -0.58 -0.10 -5.01 120.64 112.50 1pc4 n GLU 59 Ca 0.05 -1.40 -0.42 0.00 -0.42 0.00 0.00 57.16 54.97 1pc4 n GLU 59 Cb 0.15 -1.09 -0.03 0.00 -0.57 0.00 0.00 31.44 29.89 1pc4 n GLU 59 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1pc4 n VAL 60 N -0.02 0.29 -1.56 2.62 0.31 -1.00 -4.87 118.33 114.10 1pc4 n VAL 60 Ca 0.04 -0.05 -0.38 0.00 -0.01 0.00 0.00 64.34 63.93 1pc4 n VAL 60 Cb 0.25 -2.10 0.05 0.00 -0.91 0.00 0.00 33.84 31.12 1pc4 n VAL 60 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1pc4 n PRO 61 N 5.31 0.77 -0.29 5.55 -0.02 -1.26 -4.79 135.00 140.27 1pc4 n PRO 61 Ca 0.18 0.30 0.09 0.00 -2.02 0.00 0.00 63.50 62.04 1pc4 n PRO 61 Cb 0.37 -1.99 0.31 0.00 -0.02 0.00 0.00 33.50 32.17 1pc4 n PRO 61 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1pc4 h GLU 62 N 0.43 0.83 -0.18 -0.52 4.22 -2.01 -0.88 114.58 116.47 1pc4 h GLU 62 Ca -0.47 -0.05 0.00 0.00 0.08 0.00 0.00 59.36 58.92 1pc4 h GLU 62 Cb 1.38 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1pc4 h GLU 62 CO 0.50 0.55 0.00 -0.40 -2.18 0.00 0.00 179.01 177.47 1pc4 n ASP 63 N -4.56 1.04 -0.19 1.04 5.75 -1.26 -2.82 116.55 115.55 1pc4 n ASP 63 Ca 0.17 -1.95 0.04 0.00 -0.01 0.00 0.00 54.79 53.04 1pc4 n ASP 63 Cb 0.36 -0.12 0.05 0.00 -1.03 0.00 0.00 41.12 40.38 1pc4 n ASP 63 CO 0.00 0.00 0.00 0.23 -0.11 0.00 0.00 177.20 177.32 1pc4 n MET 64 N 0.05 0.97 0.07 0.11 2.81 -0.35 -4.84 117.12 115.93 1pc4 n MET 64 Ca 0.08 -1.63 0.20 0.00 -1.81 0.00 0.00 57.70 54.54 1pc4 n MET 64 Cb 0.17 -0.97 0.74 0.00 -0.71 0.00 0.00 33.22 32.45 1pc4 n MET 64 CO 0.00 0.00 0.00 1.96 1.51 0.00 0.00 175.97 179.44 1pc4 h GLN 65 N 0.00 0.00 0.00 0.03 1.08 -1.34 -0.68 115.11 114.19 1pc4 h GLN 65 Ca 0.00 0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.17 1pc4 h GLN 65 Cb 1.05 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.48 1pc4 h GLN 65 CO 0.00 0.00 -0.14 1.49 -0.95 0.00 0.00 178.83 179.23 1pc4 h GLU 66 N 0.00 0.00 0.00 1.46 4.57 -1.88 -1.78 114.58 116.95 1pc4 h GLU 66 Ca 0.20 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.38 1pc4 h GLU 66 Cb 0.95 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.54 1pc4 h GLU 66 CO -0.00 0.14 -0.01 0.74 -1.18 0.00 0.00 179.01 178.69 1pc4 h PHE 67 N 0.00 0.00 0.50 0.92 0.04 -1.47 -1.85 116.94 115.08 1pc4 h PHE 67 Ca -0.00 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 60.74 1pc4 h PHE 67 Cb 0.37 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.53 1pc4 h PHE 67 CO 0.00 0.01 -0.24 0.82 -0.60 0.00 0.00 178.31 178.30 1pc4 h ILE 68 N 0.00 0.47 0.00 -0.55 2.04 -1.49 0.11 117.51 118.10 1pc4 h ILE 68 Ca -0.00 -0.22 -0.10 0.00 1.00 0.00 0.00 64.86 65.54 1pc4 h ILE 68 Cb 0.38 0.57 -0.01 0.00 -0.74 0.00 0.00 36.82 37.02 1pc4 h ILE 68 CO 0.00 0.04 -0.48 -0.61 0.00 0.00 0.00 178.15 177.10 1pc4 h GLN 69 N -0.82 0.00 -0.68 2.37 4.15 -1.70 -2.75 115.11 115.68 1pc4 h GLN 69 Ca -0.07 0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.34 1pc4 h GLN 69 Cb 0.58 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 28.24 1pc4 h GLN 69 CO 0.11 0.48 0.37 1.25 -1.93 0.00 0.00 178.83 179.12 1pc4 h LEU 70 N 0.00 0.83 -0.41 -2.39 5.85 -1.15 -0.31 115.31 117.73 1pc4 h LEU 70 Ca -0.00 -0.06 -0.03 0.00 0.84 0.00 0.00 57.88 58.63 1pc4 h LEU 70 Cb 0.94 -0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.75 1pc4 h LEU 70 CO 0.06 0.67 0.15 0.78 -0.34 0.00 0.00 178.44 179.77 1pc4 h ASN 71 N 0.94 0.57 -0.26 1.25 -0.26 -0.69 -0.66 115.58 116.47 1pc4 h ASN 71 Ca 0.24 -0.18 -0.07 0.00 -0.56 0.00 0.00 56.30 55.73 1pc4 h ASN 71 Cb 0.02 -0.15 -0.02 0.00 -1.06 0.00 0.00 38.32 37.12 1pc4 h ASN 71 CO -0.04 0.59 -0.05 0.00 -1.06 0.00 0.00 177.43 176.88 1pc4 h ALA 72 N 1.00 1.21 -0.09 -0.83 0.00 -1.15 -1.15 119.26 118.26 1pc4 h ALA 72 Ca 0.13 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.67 1pc4 h ALA 72 Cb 0.21 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 17.84 1pc4 h ALA 72 CO -0.01 0.51 -0.40 0.93 0.00 0.00 0.00 179.25 180.28 1pc4 h GLU 73 N 0.58 0.43 0.00 0.00 5.08 -0.98 -3.30 114.58 116.39 1pc4 h GLU 73 Ca 0.11 -0.34 -0.10 0.00 -1.00 0.00 0.00 59.36 58.03 1pc4 h GLU 73 Cb 0.44 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.75 1pc4 h GLU 73 CO 0.02 0.98 -0.48 -0.07 -1.00 0.00 0.00 179.01 178.46 1pc4 h LEU 74 N -0.02 0.00 -1.48 1.33 3.38 -0.98 -2.60 115.31 114.93 1pc4 h LEU 74 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1pc4 h LEU 74 Cb 1.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.80 1pc4 h LEU 74 CO 0.08 0.48 0.00 0.00 0.09 0.00 0.00 178.44 179.10 1pc4 h ALA 75 N 1.52 1.00 0.00 1.53 0.00 -1.30 -0.92 119.26 121.10 1pc4 h ALA 75 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1pc4 h ALA 75 Cb 1.31 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.10 1pc4 h ALA 75 CO 0.06 0.00 0.00 0.93 0.00 0.00 0.00 179.25 180.24 1pc4 h GLU 76 N 0.00 0.00 0.00 0.00 4.39 -1.53 -3.38 114.58 114.05 1pc4 h GLU 76 Ca 0.00 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.70 1pc4 h GLU 76 Cb 0.28 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.93 1pc4 h GLU 76 CO 0.00 0.00 -1.02 1.33 -1.16 0.00 0.00 179.01 178.16 1pc4 n VAL 77 N -2.66 0.00 -3.27 3.13 0.24 -0.55 -5.04 118.33 110.19 1pc4 n VAL 77 Ca 0.05 -0.01 -0.29 0.00 -2.04 0.00 0.00 64.34 62.05 1pc4 n VAL 77 Cb 0.48 0.23 -0.03 0.00 -1.47 0.00 0.00 33.84 33.04 1pc4 n VAL 77 CO 0.00 0.00 0.00 0.26 -2.14 0.00 0.00 176.83 174.95 1pc4 s TRP 78 N -2.02 3.47 0.37 6.34 0.51 -0.46 -5.06 118.94 122.09 1pc4 s TRP 78 Ca -0.00 0.70 -0.25 0.00 -2.12 0.00 0.00 56.10 54.43 1pc4 s TRP 78 Cb 0.00 -2.16 -0.09 0.00 -0.81 0.00 0.00 33.47 30.41 1pc4 s TRP 78 CO 0.02 0.13 1.03 -1.25 -0.51 0.00 0.00 176.95 176.37 1pc4 s PRO 79 N -3.59 4.32 0.47 4.98 0.04 -1.26 -4.63 135.00 135.34 1pc4 s PRO 79 Ca 0.45 1.51 -0.23 0.00 0.04 0.00 0.00 61.00 62.77 1pc4 s PRO 79 Cb -0.11 -2.68 -0.08 0.00 0.04 0.00 0.00 34.50 31.67 1pc4 s PRO 79 CO 0.30 -0.00 1.10 -1.71 0.04 0.00 0.00 177.00 176.73 1pc4 n ASN 80 N 0.23 1.63 -4.03 6.66 4.05 -1.26 -1.01 115.26 121.53 1pc4 n ASN 80 Ca 0.04 1.00 -0.26 0.00 0.45 0.00 0.00 54.58 55.81 1pc4 n ASN 80 Cb 0.49 -1.42 -0.17 0.00 1.23 0.00 0.00 39.78 39.91 1pc4 n ASN 80 CO 0.00 0.00 0.00 -0.51 -3.05 0.00 0.00 177.26 173.70 1pc4 s ILE 81 N -1.31 1.22 0.00 -1.44 2.07 0.86 -4.73 121.20 117.87 1pc4 s ILE 81 Ca 0.66 -0.52 0.00 0.00 -1.41 0.00 0.00 60.65 59.39 1pc4 s ILE 81 Cb -0.50 -1.12 0.00 0.00 0.13 0.00 0.00 42.46 40.97 1pc4 s ILE 81 CO 0.54 0.38 0.48 0.35 -1.91 0.00 0.00 174.94 174.78 1pc4 n THR 82 N 3.93 0.21 -4.66 4.00 -2.24 -1.26 -4.42 114.28 109.84 1pc4 n THR 82 Ca -0.21 -0.41 -0.24 0.00 -2.27 0.00 0.00 64.05 60.92 1pc4 n THR 82 Cb 0.52 1.15 -0.16 0.00 -2.10 0.00 0.00 70.33 69.74 1pc4 n THR 82 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 1pc4 s GLU 83 N -0.21 1.50 0.30 -0.78 2.02 -1.26 -4.71 118.70 115.56 1pc4 s GLU 83 Ca 0.00 -0.49 -0.25 0.00 0.02 0.00 0.00 54.97 54.26 1pc4 s GLU 83 Cb 0.00 -1.32 -0.16 0.00 0.10 0.00 0.00 34.13 32.75 1pc4 s GLU 83 CO 0.00 0.18 0.31 1.17 0.02 0.00 0.00 175.26 176.94 1pc4 n LYS 84 N 3.25 0.00 -4.17 1.61 0.00 -1.26 -4.99 118.16 112.61 1pc4 n LYS 84 Ca -0.19 0.00 -0.13 0.00 0.00 0.00 0.00 58.31 58.00 1pc4 n LYS 84 Cb 0.53 -1.00 -0.08 0.00 0.00 0.00 0.00 35.03 34.48 1pc4 n LYS 84 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 177.40 175.81 1pc4 s LYS 85 N -1.00 1.42 0.38 1.64 -2.85 -1.26 -5.11 119.74 112.95 1pc4 s LYS 85 Ca 0.62 -1.64 -0.28 0.00 -1.00 0.00 0.00 55.97 53.67 1pc4 s LYS 85 Cb -0.78 0.33 -0.11 0.00 -2.06 0.00 0.00 37.83 35.21 1pc4 s LYS 85 CO 0.59 -0.51 1.50 -0.51 0.10 0.00 0.00 175.35 176.52 1pc4 s ASP 86 N -3.18 6.31 0.95 0.03 -0.00 -1.26 -4.68 116.67 114.85 1pc4 s ASP 86 Ca 0.36 3.08 -0.10 0.00 -0.00 0.00 0.00 52.55 55.88 1pc4 s ASP 86 Cb 0.04 -2.67 0.17 0.00 -0.00 0.00 0.00 42.92 40.46 1pc4 s ASP 86 CO 0.15 -0.90 1.13 -2.84 -0.00 0.00 0.00 175.17 172.71 1pc4 s PRO 87 N -2.10 0.73 0.69 8.23 0.02 -1.26 -4.91 135.00 136.39 1pc4 s PRO 87 Ca 0.53 1.45 -0.17 0.00 0.02 0.00 0.00 61.00 62.84 1pc4 s PRO 87 Cb -0.47 -1.70 0.01 0.00 0.02 0.00 0.00 34.50 32.36 1pc4 s PRO 87 CO 0.64 -2.80 1.25 -0.51 -0.33 0.00 0.00 177.00 175.25 1pc4 s LEU 88 N -6.70 3.45 0.41 -5.54 1.43 -0.84 -4.91 118.68 105.99 1pc4 s LEU 88 Ca 0.67 2.48 -0.26 0.00 -1.03 0.00 0.00 54.13 56.00 1pc4 s LEU 88 Cb -0.23 -4.60 -0.09 0.00 0.03 0.00 0.00 46.19 41.30 1pc4 s LEU 88 CO 0.59 -2.12 1.30 -2.16 0.23 0.00 0.00 176.35 174.20 1pc4 s PRO 89 N -3.63 3.93 -0.75 1.29 0.04 -1.26 -1.84 135.00 132.78 1pc4 s PRO 89 Ca 0.78 2.16 0.00 0.00 0.04 0.00 0.00 61.00 63.98 1pc4 s PRO 89 Cb -0.33 -2.73 0.00 0.00 0.04 0.00 0.00 34.50 31.48 1pc4 s PRO 89 CO 0.42 -0.53 0.00 -0.25 0.04 0.00 0.00 177.00 176.68 1pc4 n ASP 90 N 0.06 -4.34 -0.26 6.66 10.43 -1.26 -4.87 116.55 122.97 1pc4 n ASP 90 Ca 0.04 0.17 0.05 0.00 2.57 0.00 0.00 54.79 57.62 1pc4 n ASP 90 Cb 0.44 -2.46 0.18 0.00 1.84 0.00 0.00 41.12 41.12 1pc4 n ASP 90 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 1pc4 h ALA 91 N 0.00 1.09 -0.96 2.24 0.00 -1.56 0.28 119.26 120.35 1pc4 h ALA 91 Ca -0.14 0.09 0.14 0.00 0.00 0.00 0.00 54.91 55.00 1pc4 h ALA 91 Cb 0.62 0.03 -0.09 0.00 0.00 0.00 0.00 17.79 18.36 1pc4 h ALA 91 CO 0.21 -0.14 0.58 1.49 0.00 0.00 0.00 179.25 181.39 1pc4 h GLU 92 N 0.52 0.84 -0.25 0.00 4.81 -1.89 -0.29 114.58 118.32 1pc4 h GLU 92 Ca 0.41 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.58 1pc4 h GLU 92 Cb 0.57 -0.19 -0.01 0.00 0.63 0.00 0.00 28.75 29.75 1pc4 h GLU 92 CO -0.36 0.56 0.12 -0.44 -0.73 0.00 0.00 179.01 178.15 1pc4 h ASP 93 N 0.86 0.30 0.00 1.04 3.45 -1.32 -2.97 116.42 117.79 1pc4 h ASP 93 Ca 0.50 -0.02 0.00 0.00 0.43 0.00 0.00 57.03 57.94 1pc4 h ASP 93 Cb 0.60 -0.08 0.00 0.00 -0.56 0.00 0.00 39.33 39.29 1pc4 h ASP 93 CO -0.31 0.27 -1.17 0.79 -1.57 0.00 0.00 179.24 177.26 1pc4 n TRP 94 N -4.45 0.00 -2.07 4.55 7.02 -0.26 -4.79 117.44 117.44 1pc4 n TRP 94 Ca 0.01 0.00 -0.42 0.00 -1.02 0.00 0.00 57.50 56.06 1pc4 n TRP 94 Cb 0.11 -0.11 -0.03 0.00 -2.42 0.00 0.00 31.31 28.87 1pc4 n TRP 94 CO 0.00 0.00 0.00 0.34 -2.02 0.00 0.00 177.69 176.01 1pc4 s ASP 95 N -3.22 5.89 0.00 -0.99 3.68 -0.38 -2.24 116.67 119.41 1pc4 s ASP 95 Ca 0.04 1.08 0.00 0.00 2.13 0.00 0.00 52.55 55.80 1pc4 s ASP 95 Cb 0.15 -2.53 0.00 0.00 -1.45 0.00 0.00 42.92 39.09 1pc4 s ASP 95 CO 0.83 -1.75 0.00 0.61 0.13 0.00 0.00 175.17 174.99 1pc4 n GLY 96 N 5.39 0.91 3.74 2.66 0.00 -1.26 -5.01 105.19 111.61 1pc4 n GLY 96 Ca 0.21 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.82 1pc4 n GLY 96 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pc4 s VAL 97 N -2.00 3.75 0.46 1.61 1.01 -0.95 -5.03 120.40 119.25 1pc4 s VAL 97 Ca 0.00 1.47 0.06 0.00 0.00 0.00 0.00 61.98 63.51 1pc4 s VAL 97 Cb 0.00 -3.94 0.02 0.00 0.00 0.00 0.00 36.38 32.46 1pc4 s VAL 97 CO 0.00 0.23 0.63 -0.54 0.00 0.00 0.00 175.10 175.42 1pc4 s LYS 98 N -0.19 2.75 -1.49 2.72 -0.14 -1.26 -4.43 119.74 117.70 1pc4 s LYS 98 Ca 0.52 -1.11 -0.02 0.00 -1.36 0.00 0.00 55.97 54.00 1pc4 s LYS 98 Cb -0.31 -2.68 0.00 0.00 -1.68 0.00 0.00 37.83 33.16 1pc4 s LYS 98 CO 0.35 -0.39 0.26 0.41 -0.76 0.00 0.00 175.35 175.22 1pc4 n GLY 99 N -1.99 -0.39 0.00 -3.33 0.00 -1.26 -4.90 105.19 93.33 1pc4 n GLY 99 Ca 0.08 -0.05 0.10 0.00 0.00 0.00 0.00 46.02 46.15 1pc4 n GLY 99 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1pc4 n LYS 100 N -3.19 0.23 -0.21 1.61 5.02 -1.26 -2.48 118.16 117.88 1pc4 n LYS 100 Ca -0.16 0.11 0.21 0.00 -2.02 0.00 0.00 58.31 56.45 1pc4 n LYS 100 Cb 0.64 -1.50 0.57 0.00 -0.02 0.00 0.00 35.03 34.72 1pc4 n LYS 100 CO 0.00 0.00 0.00 1.25 -0.52 0.00 0.00 177.40 178.13 1pc4 h LEU 101 N 0.00 0.29 -1.48 -0.35 5.85 -1.90 0.42 115.31 118.14 1pc4 h LEU 101 Ca 0.00 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.75 1pc4 h LEU 101 Cb 0.21 -0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.22 1pc4 h LEU 101 CO 0.00 0.11 0.00 0.06 -0.34 0.00 0.00 178.44 178.27 1pc4 h GLN 102 N 0.29 0.00 -0.25 1.25 3.07 -1.89 -2.12 115.11 115.46 1pc4 h GLN 102 Ca 0.45 0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.19 1pc4 h GLN 102 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.84 1pc4 h GLN 102 CO -0.13 0.00 0.00 0.72 0.09 0.00 0.00 178.83 179.51 1pc4 n HIS 103 N -2.34 0.32 -1.83 0.06 8.25 0.15 -5.03 115.22 114.80 1pc4 n HIS 103 Ca -0.01 -0.31 -0.42 0.00 -0.26 0.00 0.00 57.72 56.72 1pc4 n HIS 103 Cb 0.07 -0.01 -0.02 0.00 1.12 0.00 0.00 29.99 31.14 1pc4 n HIS 103 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 1pc4 s LEU 104 N -1.02 4.36 -0.12 2.41 2.96 -0.80 -4.95 118.68 121.53 1pc4 s LEU 104 Ca 0.22 2.81 -0.03 0.00 -0.22 0.00 0.00 54.13 56.90 1pc4 s LEU 104 Cb 0.12 -3.61 -0.03 0.00 0.50 0.00 0.00 46.19 43.17 1pc4 s LEU 104 CO 0.17 -0.88 -0.00 -1.61 -1.32 0.00 0.00 176.35 172.71 1pc4 s GLU 105 N 0.41 3.31 0.00 1.98 2.02 -1.26 -5.10 118.70 120.05 1pc4 s GLU 105 Ca 0.68 -0.43 0.31 0.00 0.02 0.00 0.00 54.97 55.55 1pc4 s GLU 105 Cb -0.47 -2.88 1.65 0.00 0.10 0.00 0.00 34.13 32.53 1pc4 s GLU 105 CO 0.39 0.52 2.09 -2.13 0.02 0.00 0.00 175.26 176.14