#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 4hoh h ASP 3 N 6.98 0.75 -3.38 0.00 3.32 -1.52 -3.44 116.42 119.12 4hoh h ASP 3 Ca 0.33 -0.42 -0.50 0.00 0.02 0.00 0.00 57.03 56.46 4hoh h ASP 3 Cb 0.84 -0.22 -0.34 0.00 0.22 0.00 0.00 39.33 39.84 4hoh h ASP 3 CO 1.29 1.17 -0.81 -0.31 -1.72 0.00 0.00 179.24 178.87 4hoh s TYR 4 N -3.98 1.36 -0.30 4.55 2.02 -0.06 -4.90 117.35 116.03 4hoh s TYR 4 Ca -0.09 -0.52 -0.03 0.00 -0.37 0.00 0.00 57.07 56.06 4hoh s TYR 4 Cb 0.11 -1.04 0.04 0.00 -0.40 0.00 0.00 41.96 40.67 4hoh s TYR 4 CO 0.86 -0.30 0.03 0.99 -1.57 0.00 0.00 175.55 175.56 4hoh s THR 5 N 0.87 3.28 -0.48 -0.71 2.01 0.10 -0.22 115.64 120.49 4hoh s THR 5 Ca -0.11 -1.20 -0.07 0.00 0.31 0.00 0.00 61.69 60.62 4hoh s THR 5 Cb -0.15 -2.83 0.12 0.00 0.01 0.00 0.00 72.50 69.66 4hoh s THR 5 CO 0.01 -0.07 0.33 0.00 -0.69 0.00 0.00 174.62 174.21 4hoh n GLY 7 N 4.65 2.77 0.90 0.00 0.00 -1.26 -0.74 105.19 111.51 4hoh n GLY 7 Ca -0.04 0.08 0.10 0.00 0.00 0.00 0.00 46.02 46.16 4hoh n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 4hoh n SER 8 N 10.04 2.98 -4.74 1.61 3.41 -1.26 -4.94 113.62 120.72 4hoh n SER 8 Ca 0.00 -1.88 -0.38 0.00 -0.26 0.00 0.00 58.87 56.35 4hoh n SER 8 Cb 0.00 -0.14 -0.06 0.00 -0.26 0.00 0.00 64.21 63.74 4hoh n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 4hoh s ASN 9 N -1.40 6.70 -0.18 4.04 0.01 0.08 -5.07 114.94 119.12 4hoh s ASN 9 Ca 0.29 0.83 -0.05 0.00 -0.71 0.00 0.00 52.86 53.22 4hoh s ASN 9 Cb 0.18 -2.28 -0.03 0.00 0.41 0.00 0.00 41.25 39.53 4hoh s ASN 9 CO 0.25 0.06 0.01 0.00 -1.51 0.00 0.00 177.10 175.91 4hoh s TYR 11 N 0.63 2.01 0.50 0.00 2.02 0.70 -4.99 117.35 118.21 4hoh s TYR 11 Ca 0.00 -0.40 0.01 0.00 -0.37 0.00 0.00 57.07 56.32 4hoh s TYR 11 Cb -0.14 -1.29 0.02 0.00 -0.40 0.00 0.00 41.96 40.14 4hoh s TYR 11 CO 0.02 -0.05 0.72 -1.54 -1.57 0.00 0.00 175.55 173.13 4hoh s SER 12 N -0.48 5.53 0.41 2.29 1.04 -1.25 -0.89 113.70 120.35 4hoh s SER 12 Ca 0.08 0.08 0.08 0.00 0.48 0.00 0.00 55.95 56.67 4hoh s SER 12 Cb -0.09 -1.13 0.87 0.00 0.10 0.00 0.00 66.02 65.76 4hoh s SER 12 CO -0.01 -0.93 2.05 0.28 0.98 0.00 0.00 173.24 175.61 4hoh h SER 13 N 0.24 0.43 -0.51 7.02 0.02 -1.96 -2.05 113.55 116.74 4hoh h SER 13 Ca -0.44 -0.02 -0.06 0.00 -0.84 0.00 0.00 61.79 60.44 4hoh h SER 13 Cb 1.28 -0.11 -0.02 0.00 0.14 0.00 0.00 62.40 63.69 4hoh h SER 13 CO 0.54 0.33 0.10 0.28 -1.14 0.00 0.00 176.83 176.94 4hoh h SER 14 N 0.51 0.80 -0.18 3.07 0.02 -1.96 0.01 113.55 115.81 4hoh h SER 14 Ca 0.13 -0.25 0.01 0.00 -0.84 0.00 0.00 61.79 60.84 4hoh h SER 14 Cb -0.02 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.30 4hoh h SER 14 CO -0.03 0.84 0.11 0.44 -1.14 0.00 0.00 176.83 177.05 4hoh h ASP 15 N 0.72 0.18 -0.49 3.07 3.32 -1.77 -0.07 116.42 121.37 4hoh h ASP 15 Ca 0.16 0.00 -0.02 0.00 0.02 0.00 0.00 57.03 57.18 4hoh h ASP 15 Cb 0.37 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.86 4hoh h ASP 15 CO 0.01 0.13 0.22 0.58 -1.72 0.00 0.00 179.24 178.46 4hoh h VAL 16 N 0.22 1.20 -0.83 -1.35 2.07 -1.31 -2.09 116.25 114.17 4hoh h VAL 16 Ca 0.07 -0.60 -0.03 0.00 0.82 0.00 0.00 66.70 66.97 4hoh h VAL 16 Cb -0.01 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.40 4hoh h VAL 16 CO -0.03 0.23 0.41 -1.28 0.02 0.00 0.00 177.57 176.92 4hoh h SER 17 N 0.66 1.07 -0.36 0.57 0.87 -0.75 0.00 113.55 115.61 4hoh h SER 17 Ca 0.17 -0.13 -0.09 0.00 -1.23 0.00 0.00 61.79 60.51 4hoh h SER 17 Cb 0.16 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.83 4hoh h SER 17 CO -0.02 0.89 -0.13 0.74 -0.53 0.00 0.00 176.83 177.79 4hoh h THR 18 N 1.17 1.28 -0.37 2.23 2.02 -0.86 -2.08 112.91 116.30 4hoh h THR 18 Ca 0.29 -1.22 -0.05 0.00 0.77 0.00 0.00 66.41 66.20 4hoh h THR 18 Cb 0.10 1.33 -0.01 0.00 -1.74 0.00 0.00 68.15 67.82 4hoh h THR 18 CO -0.04 0.40 0.04 0.00 0.37 0.00 0.00 175.52 176.29 4hoh h ALA 19 N 0.80 0.49 -0.65 6.16 0.00 -1.12 -2.70 119.26 122.25 4hoh h ALA 19 Ca 0.09 -0.22 -0.00 0.00 0.00 0.00 0.00 54.91 54.77 4hoh h ALA 19 Cb 0.65 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.27 4hoh h ALA 19 CO 0.04 0.22 0.40 0.37 0.00 0.00 0.00 179.25 180.28 4hoh h GLN 20 N 0.45 0.88 -0.82 0.00 4.15 -0.98 -1.43 115.11 117.36 4hoh h GLN 20 Ca 0.11 -0.08 -0.01 0.00 0.77 0.00 0.00 58.65 59.44 4hoh h GLN 20 Cb 0.40 -0.19 -0.04 0.00 0.21 0.00 0.00 27.48 27.87 4hoh h GLN 20 CO 0.01 0.63 0.48 0.00 -1.93 0.00 0.00 178.83 178.01 4hoh h ALA 21 N 1.20 1.04 -0.33 3.38 0.00 -1.31 0.25 119.26 123.49 4hoh h ALA 21 Ca 0.23 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.99 4hoh h ALA 21 Cb -0.03 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.42 4hoh h ALA 21 CO -0.04 0.52 0.00 0.00 0.00 0.00 0.00 179.25 179.73 4hoh h ALA 22 N 1.25 0.45 -0.40 0.00 0.00 -1.13 -1.82 119.26 117.61 4hoh h ALA 22 Ca 0.29 -0.24 -0.13 0.00 0.00 0.00 0.00 54.91 54.83 4hoh h ALA 22 Cb -0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 4hoh h ALA 22 CO -0.05 0.21 -0.26 0.78 0.00 0.00 0.00 179.25 179.93 4hoh h GLY 23 N 0.40 0.91 1.28 0.00 0.00 -1.02 -2.64 103.07 101.99 4hoh h GLY 23 Ca 0.09 -0.81 -0.11 0.00 0.00 0.00 0.00 47.33 46.51 4hoh h GLY 23 CO 0.02 0.74 -0.16 -1.82 0.00 0.00 0.00 176.54 175.32 4hoh h TYR 24 N 0.72 0.93 -0.52 5.60 3.20 -0.92 -1.69 116.97 124.29 4hoh h TYR 24 Ca 0.09 -0.19 -0.00 0.00 3.14 0.00 0.00 58.73 61.77 4hoh h TYR 24 Cb 0.80 -0.23 -0.03 0.00 1.54 0.00 0.00 36.73 38.81 4hoh h TYR 24 CO 0.04 0.93 0.32 -0.22 -1.64 0.00 0.00 178.16 177.59 4hoh h LYS 25 N 0.74 0.70 -0.58 1.82 1.63 -1.19 0.97 116.57 120.66 4hoh h LYS 25 Ca 0.11 -0.06 -0.08 0.00 -0.85 0.00 0.00 60.65 59.78 4hoh h LYS 25 Cb 0.67 -0.15 -0.02 0.00 -0.60 0.00 0.00 32.23 32.13 4hoh h LYS 25 CO 0.05 0.49 0.05 -0.07 -3.45 0.00 0.00 179.45 176.52 4hoh h LEU 26 N 0.69 0.96 -0.59 5.20 3.38 -1.32 -1.94 115.31 121.70 4hoh h LEU 26 Ca 0.19 -0.28 -0.01 0.00 0.09 0.00 0.00 57.88 57.87 4hoh h LEU 26 Cb -0.03 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.43 4hoh h LEU 26 CO -0.04 1.01 0.34 -0.74 0.09 0.00 0.00 178.44 179.10 4hoh h HIS 27 N 0.89 0.79 -0.91 1.13 2.76 -0.88 0.10 115.15 119.02 4hoh h HIS 27 Ca 0.17 -0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.33 4hoh h HIS 27 Cb 0.48 -0.26 -0.04 0.00 1.55 0.00 0.00 27.41 29.14 4hoh h HIS 27 CO 0.04 0.55 0.57 1.49 -1.30 0.00 0.00 177.93 179.28 4hoh h GLU 28 N 0.79 1.22 0.00 5.26 4.81 -0.60 -1.84 114.58 124.23 4hoh h GLU 28 Ca 0.21 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 59.34 4hoh h GLU 28 Cb 0.01 -0.26 0.00 0.00 0.63 0.00 0.00 28.75 29.13 4hoh h GLU 28 CO -0.04 0.84 -0.12 -0.25 -0.73 0.00 0.00 179.01 178.72 4hoh n ASP 29 N -4.37 0.49 -0.22 1.04 8.00 -0.75 -4.93 116.55 115.82 4hoh n ASP 29 Ca 0.10 0.43 -0.02 0.00 0.71 0.00 0.00 54.79 56.01 4hoh n ASP 29 Cb 0.05 -0.49 -0.00 0.00 -0.02 0.00 0.00 41.12 40.65 4hoh n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 4hoh n GLY 30 N 1.39 0.33 3.65 0.44 0.00 -0.14 -5.05 105.19 105.82 4hoh n GLY 30 Ca 0.06 -0.84 -0.26 0.00 0.00 0.00 0.00 46.02 44.98 4hoh n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 4hoh s GLU 31 N -3.73 2.34 0.06 1.61 2.02 -0.27 -5.02 118.70 115.71 4hoh s GLU 31 Ca 0.00 -1.18 0.00 0.00 0.02 0.00 0.00 54.97 53.81 4hoh s GLU 31 Cb 0.00 -2.30 -0.04 0.00 0.10 0.00 0.00 34.13 31.89 4hoh s GLU 31 CO 0.00 0.44 -0.04 0.95 0.02 0.00 0.00 175.26 176.63 4hoh s THR 32 N -1.81 0.36 0.05 3.63 -4.23 -1.26 -4.28 115.64 108.10 4hoh s THR 32 Ca 0.28 -1.73 -0.00 0.00 -1.18 0.00 0.00 61.69 59.05 4hoh s THR 32 Cb -0.09 -1.41 -0.04 0.00 1.34 0.00 0.00 72.50 72.30 4hoh s THR 32 CO 0.18 -0.89 -0.04 0.68 -0.54 0.00 0.00 174.62 174.01 4hoh s VAL 33 N -3.50 0.28 0.00 2.29 -7.23 -0.09 -4.87 120.40 107.28 4hoh s VAL 33 Ca 0.06 -1.61 0.00 0.00 -1.81 0.00 0.00 61.98 58.61 4hoh s VAL 33 Cb 0.05 -1.25 0.00 0.00 0.56 0.00 0.00 36.38 35.74 4hoh s VAL 33 CO -0.07 -0.85 0.00 0.61 -0.31 0.00 0.00 175.10 174.48 4hoh n GLY 34 N 0.45 -0.92 0.25 2.32 0.00 -1.25 -1.25 105.19 104.79 4hoh n GLY 34 Ca -0.16 -1.63 0.11 0.00 0.00 0.00 0.00 46.02 44.34 4hoh n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 4hoh h SER 35 N 0.00 0.00 -0.63 1.61 4.64 -1.86 -2.43 113.55 114.88 4hoh h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 4hoh h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 4hoh h SER 35 CO 0.00 0.15 0.00 0.59 -0.87 0.00 0.00 176.83 176.70 4hoh n ASN 36 N -3.66 3.69 -3.43 4.97 3.02 -1.26 -5.00 115.26 113.59 4hoh n ASN 36 Ca -0.02 -2.10 -0.13 0.00 -0.03 0.00 0.00 54.58 52.30 4hoh n ASN 36 Cb 0.27 -0.46 0.00 0.00 -0.61 0.00 0.00 39.78 38.98 4hoh n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 4hoh n SER 37 N 1.30 -6.30 -4.86 6.41 7.64 -0.91 -4.85 113.62 112.05 4hoh n SER 37 Ca 0.22 -0.54 -0.35 0.00 1.01 0.00 0.00 58.87 59.21 4hoh n SER 37 Cb 0.61 -3.53 -0.06 0.00 -1.01 0.00 0.00 64.21 60.23 4hoh n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 4hoh s TYR 38 N -3.03 3.59 0.30 1.43 2.02 -0.38 -3.63 117.35 117.65 4hoh s TYR 38 Ca 0.03 0.88 -0.21 0.00 -0.37 0.00 0.00 57.07 57.40 4hoh s TYR 38 Cb -0.01 -2.23 -0.09 0.00 -0.40 0.00 0.00 41.96 39.22 4hoh s TYR 38 CO 0.82 0.48 0.83 -1.25 -1.57 0.00 0.00 175.55 174.87 4hoh s PRO 39 N -1.94 4.33 0.15 -1.71 0.04 -1.26 -0.92 135.00 133.70 4hoh s PRO 39 Ca 0.35 1.03 0.03 0.00 0.04 0.00 0.00 61.00 62.45 4hoh s PRO 39 Cb -0.14 -2.70 -0.05 0.00 0.04 0.00 0.00 34.50 31.65 4hoh s PRO 39 CO 0.18 0.27 -0.04 -3.38 0.04 0.00 0.00 177.00 174.07 4hoh s HIS 40 N -1.70 1.19 0.30 0.56 -3.43 -1.16 -4.93 115.29 106.12 4hoh s HIS 40 Ca 0.49 -0.91 -0.29 0.00 -0.80 0.00 0.00 55.06 53.55 4hoh s HIS 40 Cb -0.16 -0.66 -0.12 0.00 -1.43 0.00 0.00 32.58 30.21 4hoh s HIS 40 CO 0.20 -0.09 1.40 1.63 -2.00 0.00 0.00 174.74 175.88 4hoh n LYS 41 N -0.20 2.25 -3.81 -0.38 5.02 -1.26 -1.24 118.16 118.53 4hoh n LYS 41 Ca -0.09 0.79 -0.37 0.00 -2.02 0.00 0.00 58.31 56.63 4hoh n LYS 41 Cb 0.62 -2.45 -0.13 0.00 -0.02 0.00 0.00 35.03 33.05 4hoh n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 4hoh s TYR 42 N -0.55 3.18 -1.14 2.13 5.04 -0.27 -4.72 117.35 121.03 4hoh s TYR 42 Ca 0.61 -1.34 0.28 0.00 -2.44 0.00 0.00 57.07 54.18 4hoh s TYR 42 Cb -0.57 -2.20 1.26 0.00 0.35 0.00 0.00 41.96 40.79 4hoh s TYR 42 CO 0.56 -0.68 1.92 0.09 -1.34 0.00 0.00 175.55 176.09 4hoh n ASN 43 N 4.78 0.00 -2.67 4.32 3.02 -1.26 -4.13 115.26 119.32 4hoh n ASN 43 Ca -0.14 0.30 -0.13 0.00 -0.03 0.00 0.00 54.58 54.58 4hoh n ASN 43 Cb 0.46 -0.43 0.06 0.00 -0.61 0.00 0.00 39.78 39.26 4hoh n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 4hoh n ASN 44 N -1.43 -2.93 0.26 6.41 5.15 -1.26 -4.92 115.26 116.54 4hoh n ASN 44 Ca 0.09 -0.41 0.12 0.00 -0.60 0.00 0.00 54.58 53.77 4hoh n ASN 44 Cb 0.29 -3.69 0.71 0.00 -0.53 0.00 0.00 39.78 36.57 4hoh n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 4hoh h TYR 45 N -1.49 0.00 0.00 1.20 0.05 -2.00 -1.18 116.97 113.55 4hoh h TYR 45 Ca -0.40 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.38 4hoh h TYR 45 Cb 1.24 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.98 4hoh h TYR 45 CO 0.32 0.12 0.00 0.93 -1.05 0.00 0.00 178.16 178.47 4hoh h GLU 46 N 0.00 0.00 -3.58 4.88 3.07 -1.94 -3.47 114.58 113.53 4hoh h GLU 46 Ca -0.00 0.00 -0.21 0.00 -0.50 0.00 0.00 59.36 58.65 4hoh h GLU 46 Cb 0.29 0.00 0.08 0.00 -0.84 0.00 0.00 28.75 28.28 4hoh h GLU 46 CO 0.01 0.00 -0.36 0.41 -1.40 0.00 0.00 179.01 177.67 4hoh n GLY 47 N 0.45 0.15 3.77 -3.84 0.00 -0.45 -4.99 105.19 100.28 4hoh n GLY 47 Ca 0.02 -0.19 -0.40 0.00 0.00 0.00 0.00 46.02 45.46 4hoh n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 4hoh s PHE 48 N -3.17 3.19 -1.22 1.61 0.08 -1.26 -4.93 117.98 112.28 4hoh s PHE 48 Ca 0.27 1.52 -0.13 0.00 0.12 0.00 0.00 56.93 58.71 4hoh s PHE 48 Cb -0.12 -3.52 0.17 0.00 -0.57 0.00 0.00 43.02 38.98 4hoh s PHE 48 CO 0.38 -1.41 1.48 -3.47 -0.10 0.00 0.00 175.22 172.09 4hoh n ASP 49 N 0.75 5.22 -4.77 1.36 -0.08 -1.26 -5.00 116.55 112.77 4hoh n ASP 49 Ca 0.01 -2.99 -0.38 0.00 -1.51 0.00 0.00 54.79 49.92 4hoh n ASP 49 Cb 0.43 -1.56 -0.02 0.00 2.34 0.00 0.00 41.12 42.32 4hoh n ASP 49 CO 0.00 0.00 0.00 -0.36 0.12 0.00 0.00 177.20 176.96 4hoh s PHE 50 N 1.41 3.02 -1.10 -0.67 0.08 -1.26 -4.95 117.98 114.50 4hoh s PHE 50 Ca 0.42 1.55 0.27 0.00 0.12 0.00 0.00 56.93 59.30 4hoh s PHE 50 Cb -0.02 -3.37 0.89 0.00 -0.57 0.00 0.00 43.02 39.96 4hoh s PHE 50 CO 0.00 -1.32 1.68 0.43 -0.10 0.00 0.00 175.22 175.91 4hoh n SER 51 N -0.12 0.31 -4.59 1.36 7.64 -1.26 -4.85 113.62 112.10 4hoh n SER 51 Ca 0.05 -0.01 -0.27 0.00 1.01 0.00 0.00 58.87 59.65 4hoh n SER 51 Cb 0.47 -0.09 -0.09 0.00 -1.01 0.00 0.00 64.21 63.49 4hoh n SER 51 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 4hoh s VAL 52 N -2.92 3.36 0.57 0.44 -7.23 -1.26 -5.12 120.40 108.24 4hoh s VAL 52 Ca 0.15 -1.51 -0.14 0.00 -1.81 0.00 0.00 61.98 58.67 4hoh s VAL 52 Cb 0.18 -2.65 -0.06 0.00 0.56 0.00 0.00 36.38 34.42 4hoh s VAL 52 CO 0.60 -0.06 1.01 -0.94 -0.31 0.00 0.00 175.10 175.40 4hoh s SER 53 N -2.72 6.33 0.96 4.85 1.04 -1.26 -5.04 113.70 117.87 4hoh s SER 53 Ca 0.25 1.54 -0.15 0.00 0.48 0.00 0.00 55.95 58.06 4hoh s SER 53 Cb -0.09 -2.50 0.18 0.00 0.10 0.00 0.00 66.02 63.71 4hoh s SER 53 CO 0.16 -0.80 1.22 -0.94 0.98 0.00 0.00 173.24 173.86 4hoh s SER 54 N -3.51 3.08 0.52 7.02 1.04 -1.26 -4.69 113.70 115.90 4hoh s SER 54 Ca 0.58 0.59 -0.20 0.00 0.48 0.00 0.00 55.95 57.40 4hoh s SER 54 Cb -0.11 -0.88 -0.07 0.00 0.10 0.00 0.00 66.02 65.07 4hoh s SER 54 CO 0.42 -2.78 1.11 -2.16 0.98 0.00 0.00 173.24 170.81 4hoh s PRO 55 N -5.60 3.51 0.16 4.02 0.04 -1.26 -4.81 135.00 131.05 4hoh s PRO 55 Ca 0.69 1.57 0.05 0.00 0.04 0.00 0.00 61.00 63.34 4hoh s PRO 55 Cb -0.09 -2.07 -0.04 0.00 0.04 0.00 0.00 34.50 32.34 4hoh s PRO 55 CO 0.53 -0.71 0.16 0.71 0.04 0.00 0.00 177.00 177.72 4hoh s TYR 56 N -1.79 3.21 -0.01 0.56 2.02 -1.26 -3.32 117.35 116.75 4hoh s TYR 56 Ca 0.70 0.01 0.01 0.00 -0.37 0.00 0.00 57.07 57.42 4hoh s TYR 56 Cb -0.23 -1.54 0.00 0.00 -0.40 0.00 0.00 41.96 39.80 4hoh s TYR 56 CO 0.26 0.52 -0.03 0.71 -1.57 0.00 0.00 175.55 175.44 4hoh s TYR 57 N -1.73 0.34 -0.08 2.71 2.02 0.24 -1.11 117.35 119.74 4hoh s TYR 57 Ca 0.31 -0.06 -0.03 0.00 -0.37 0.00 0.00 57.07 56.93 4hoh s TYR 57 Cb -0.10 -0.27 -0.04 0.00 -0.40 0.00 0.00 41.96 41.15 4hoh s TYR 57 CO 0.24 -0.04 0.06 -1.83 -1.57 0.00 0.00 175.55 172.41 4hoh s GLU 58 N 0.17 3.13 -0.03 -0.62 -1.05 -0.37 -1.69 118.70 118.23 4hoh s GLU 58 Ca -0.01 -0.35 -0.02 0.00 -0.15 0.00 0.00 54.97 54.44 4hoh s GLU 58 Cb -0.04 -2.92 0.02 0.00 -0.44 0.00 0.00 34.13 30.75 4hoh s GLU 58 CO -0.00 0.71 0.07 -0.46 0.95 0.00 0.00 175.26 176.53 4hoh s TRP 59 N -0.99 -0.06 0.36 4.83 -0.11 -0.47 -3.00 118.94 119.49 4hoh s TRP 59 Ca 0.16 0.21 -0.28 0.00 1.22 0.00 0.00 56.10 57.41 4hoh s TRP 59 Cb -0.12 -0.06 -0.10 0.00 -1.50 0.00 0.00 33.47 31.70 4hoh s TRP 59 CO 0.05 -0.07 1.26 -2.14 -4.62 0.00 0.00 176.95 171.44 4hoh s PRO 60 N 0.49 4.24 -0.13 5.86 0.02 -1.26 -0.10 135.00 144.12 4hoh s PRO 60 Ca -0.04 2.10 0.02 0.00 0.02 0.00 0.00 61.00 63.11 4hoh s PRO 60 Cb -0.05 -2.94 0.00 0.00 0.02 0.00 0.00 34.50 31.53 4hoh s PRO 60 CO -0.02 -0.24 -0.21 -1.50 -0.33 0.00 0.00 177.00 174.70 4hoh s ILE 61 N -1.21 2.23 -0.10 2.83 2.07 -0.88 -4.53 121.20 121.60 4hoh s ILE 61 Ca 0.52 -0.93 -0.12 0.00 -1.41 0.00 0.00 60.65 58.71 4hoh s ILE 61 Cb -0.37 -1.89 -0.05 0.00 0.13 0.00 0.00 42.46 40.28 4hoh s ILE 61 CO 0.49 0.54 0.27 -0.76 -1.91 0.00 0.00 174.94 173.57 4hoh s LEU 62 N 0.69 4.36 0.54 8.50 1.43 -1.26 -4.47 118.68 128.47 4hoh s LEU 62 Ca -0.09 0.62 0.27 0.00 -1.03 0.00 0.00 54.13 53.89 4hoh s LEU 62 Cb -0.16 -2.32 1.55 0.00 0.03 0.00 0.00 46.19 45.29 4hoh s LEU 62 CO 0.01 0.27 2.14 0.77 0.23 0.00 0.00 176.35 179.77 4hoh h SER 63 N 5.56 0.00 0.99 2.29 4.64 -1.96 -2.15 113.55 122.92 4hoh h SER 63 Ca -0.49 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.83 4hoh h SER 63 Cb 1.20 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.29 4hoh h SER 63 CO 0.66 0.08 -0.02 0.77 -0.87 0.00 0.00 176.83 177.45 4hoh h SER 64 N 0.00 0.00 0.00 4.97 4.64 -2.00 -3.47 113.55 117.70 4hoh h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 4hoh h SER 64 Cb 0.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.29 4hoh h SER 64 CO 0.01 0.02 0.00 0.61 -0.87 0.00 0.00 176.83 176.60 4hoh n GLY 65 N 0.02 0.18 3.82 -0.77 0.00 -0.81 -5.07 105.19 102.56 4hoh n GLY 65 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.70 4hoh n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 4hoh s ASP 66 N -1.96 6.30 0.06 1.61 1.01 -1.26 -5.00 116.67 117.42 4hoh s ASP 66 Ca 0.00 1.72 -0.26 0.00 0.71 0.00 0.00 52.55 54.72 4hoh s ASP 66 Cb 0.00 -2.53 -0.06 0.00 1.01 0.00 0.00 42.92 41.35 4hoh s ASP 66 CO 0.00 -0.81 0.79 -0.69 0.21 0.00 0.00 175.17 174.67 4hoh s VAL 67 N -2.45 4.69 0.27 -1.27 1.01 -1.26 -4.20 120.40 117.19 4hoh s VAL 67 Ca 0.62 1.69 -0.31 0.00 0.00 0.00 0.00 61.98 63.98 4hoh s VAL 67 Cb -0.13 -4.14 -0.12 0.00 0.00 0.00 0.00 36.38 31.99 4hoh s VAL 67 CO 0.31 0.36 1.53 0.00 0.00 0.00 0.00 175.10 177.30 4hoh n TYR 68 N 2.77 2.60 -2.17 5.22 9.36 -1.26 -4.92 117.16 128.75 4hoh n TYR 68 Ca -0.02 0.31 0.03 0.00 3.32 0.00 0.00 57.90 61.54 4hoh n TYR 68 Cb 0.50 -2.55 0.03 0.00 -0.63 0.00 0.00 39.34 36.69 4hoh n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 4hoh n SER 69 N 2.26 0.70 0.00 2.98 3.41 -1.26 -5.00 113.62 116.70 4hoh n SER 69 Ca 0.10 -2.17 0.00 0.00 -0.26 0.00 0.00 58.87 56.54 4hoh n SER 69 Cb 0.35 -0.28 0.00 0.00 -0.26 0.00 0.00 64.21 64.02 4hoh n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 4hoh n GLY 70 N 0.11 0.96 0.00 5.00 0.00 -1.26 -4.78 105.19 105.21 4hoh n GLY 70 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.07 4hoh n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 4hoh n GLY 71 N -0.71 0.96 3.67 -0.02 0.00 -1.26 -3.90 105.19 103.93 4hoh n GLY 71 Ca 0.00 -1.44 -0.43 0.00 0.00 0.00 0.00 46.02 44.16 4hoh n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 4hoh s SER 72 N -1.00 6.90 0.49 1.61 0.15 -1.26 -4.77 113.70 115.82 4hoh s SER 72 Ca 0.00 1.86 0.28 0.00 0.70 0.00 0.00 55.95 58.79 4hoh s SER 72 Cb 0.00 -2.54 1.00 0.00 -1.71 0.00 0.00 66.02 62.76 4hoh s SER 72 CO 0.00 -0.76 1.85 1.55 1.20 0.00 0.00 173.24 177.08 4hoh h PRO 73 N 8.26 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 140.34 4hoh h PRO 73 Ca -0.31 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.82 4hoh h PRO 73 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 4hoh h PRO 73 CO 0.94 0.09 0.00 0.41 -0.23 0.00 0.00 178.00 179.21 4hoh n GLY 74 N 0.31 -1.46 0.05 1.56 0.00 -1.26 -4.44 105.19 99.94 4hoh n GLY 74 Ca 0.01 -1.27 0.11 0.00 0.00 0.00 0.00 46.02 44.88 4hoh n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4hoh n ALA 75 N 0.66 3.01 -2.74 4.61 0.00 -1.26 -4.98 120.51 119.82 4hoh n ALA 75 Ca 0.00 -0.38 -0.35 0.00 0.00 0.00 0.00 53.44 52.71 4hoh n ALA 75 Cb 0.00 -0.95 -0.05 0.00 0.00 0.00 0.00 19.45 18.44 4hoh n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 4hoh s ASP 76 N -4.48 6.52 0.01 0.00 1.01 -1.26 -1.06 116.67 117.40 4hoh s ASP 76 Ca -0.00 0.59 0.00 0.00 0.71 0.00 0.00 52.55 53.85 4hoh s ASP 76 Cb 0.13 -2.10 -0.01 0.00 1.01 0.00 0.00 42.92 41.94 4hoh s ASP 76 CO 0.83 0.25 -0.02 -0.13 0.21 0.00 0.00 175.17 176.30 4hoh s ARG 77 N -1.75 0.22 -0.08 8.23 1.81 0.06 -2.07 118.95 125.37 4hoh s ARG 77 Ca 0.28 -0.42 -0.02 0.00 -1.72 0.00 0.00 55.73 53.85 4hoh s ARG 77 Cb -0.13 0.06 -0.03 0.00 -0.45 0.00 0.00 34.95 34.39 4hoh s ARG 77 CO 0.16 -0.03 0.01 0.14 -0.68 0.00 0.00 175.30 174.90 4hoh s VAL 78 N -0.99 4.35 -0.17 3.52 -7.23 0.86 -0.92 120.40 119.81 4hoh s VAL 78 Ca -0.11 -0.25 -0.00 0.00 -1.81 0.00 0.00 61.98 59.81 4hoh s VAL 78 Cb -0.07 -2.84 0.00 0.00 0.56 0.00 0.00 36.38 34.04 4hoh s VAL 78 CO -0.01 0.59 -0.15 -0.69 -0.31 0.00 0.00 175.10 174.53 4hoh s VAL 79 N -0.90 2.59 0.24 1.32 1.01 0.43 -1.37 120.40 123.72 4hoh s VAL 79 Ca 0.14 -0.78 0.05 0.00 0.00 0.00 0.00 61.98 61.38 4hoh s VAL 79 Cb -0.11 -2.10 -0.05 0.00 0.00 0.00 0.00 36.38 34.11 4hoh s VAL 79 CO 0.03 0.51 -0.04 0.72 0.00 0.00 0.00 175.10 176.32 4hoh s PHE 80 N 1.01 1.68 0.00 5.22 -0.12 -0.68 -0.32 117.98 124.77 4hoh s PHE 80 Ca -0.02 -0.82 0.00 0.00 -0.05 0.00 0.00 56.93 56.05 4hoh s PHE 80 Cb -0.15 -0.96 0.00 0.00 -0.63 0.00 0.00 43.02 41.29 4hoh s PHE 80 CO -0.03 0.10 0.00 0.27 -0.05 0.00 0.00 175.22 175.50 4hoh n ASN 81 N -0.46 0.93 0.25 1.98 0.23 -0.75 -0.59 115.26 116.85 4hoh n ASN 81 Ca -0.06 -0.98 0.08 0.00 -0.53 0.00 0.00 54.58 53.09 4hoh n ASN 81 Cb 0.63 0.00 0.63 0.00 -2.08 0.00 0.00 39.78 38.96 4hoh n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 4hoh h GLU 82 N 0.00 0.00 -0.12 -3.83 4.57 -1.83 -1.91 114.58 111.46 4hoh h GLU 82 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 4hoh h GLU 82 Cb 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 4hoh h GLU 82 CO 0.00 0.08 0.00 0.09 -1.18 0.00 0.00 179.01 178.00 4hoh n ASN 83 N -4.31 1.39 -2.28 1.04 5.03 -1.26 -4.91 115.26 109.96 4hoh n ASN 83 Ca -0.03 -1.62 -0.15 0.00 0.87 0.00 0.00 54.58 53.65 4hoh n ASN 83 Cb 0.16 -0.07 0.04 0.00 -1.02 0.00 0.00 39.78 38.88 4hoh n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 4hoh n ASN 84 N 0.13 -4.68 -4.80 6.41 4.05 -0.72 -5.02 115.26 110.63 4hoh n ASN 84 Ca 0.16 -0.27 -0.36 0.00 0.45 0.00 0.00 54.58 54.56 4hoh n ASN 84 Cb 0.29 -3.40 -0.07 0.00 1.23 0.00 0.00 39.78 37.83 4hoh n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 4hoh s GLN 85 N -5.59 3.33 -0.12 1.20 -0.21 -1.26 -4.91 119.66 112.11 4hoh s GLN 85 Ca 0.29 -0.23 -0.30 0.00 0.02 0.00 0.00 55.36 55.15 4hoh s GLN 85 Cb -0.13 -3.06 -0.02 0.00 1.00 0.00 0.00 33.01 30.79 4hoh s GLN 85 CO 0.36 0.72 1.22 -1.17 -2.12 0.00 0.00 175.29 174.31 4hoh s LEU 86 N -0.88 4.22 -0.12 2.90 2.96 -1.26 -1.82 118.68 124.68 4hoh s LEU 86 Ca 0.14 1.73 -0.09 0.00 -0.22 0.00 0.00 54.13 55.69 4hoh s LEU 86 Cb -0.12 -3.55 -0.26 0.00 0.50 0.00 0.00 46.19 42.77 4hoh s LEU 86 CO 0.03 -0.68 0.38 0.00 -1.32 0.00 0.00 176.35 174.76 4hoh h ALA 87 N 7.83 0.39 0.00 5.97 0.00 -1.01 -3.46 119.26 128.98 4hoh h ALA 87 Ca -0.30 -1.35 0.00 0.00 0.00 0.00 0.00 54.91 53.27 4hoh h ALA 87 Cb 1.13 0.69 0.00 0.00 0.00 0.00 0.00 17.79 19.61 4hoh h ALA 87 CO 0.93 1.21 0.00 0.41 0.00 0.00 0.00 179.25 181.80 4hoh n GLY 88 N 1.91 -0.23 3.08 0.00 0.00 -0.99 -4.68 105.19 104.27 4hoh n GLY 88 Ca -0.31 -1.04 -0.31 0.00 0.00 0.00 0.00 46.02 44.35 4hoh n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 4hoh s VAL 89 N -2.00 1.81 0.34 1.61 1.01 -1.26 -0.43 120.40 121.47 4hoh s VAL 89 Ca 0.00 -0.79 0.06 0.00 0.00 0.00 0.00 61.98 61.25 4hoh s VAL 89 Cb 0.00 -1.65 -0.07 0.00 0.00 0.00 0.00 36.38 34.66 4hoh s VAL 89 CO 0.00 0.50 0.00 0.27 0.00 0.00 0.00 175.10 175.87 4hoh s ILE 90 N 1.27 1.61 0.03 2.22 -4.36 -0.10 -1.20 121.20 120.66 4hoh s ILE 90 Ca 0.02 -2.05 -0.19 0.00 -0.26 0.00 0.00 60.65 58.17 4hoh s ILE 90 Cb -0.13 -2.74 0.04 0.00 1.25 0.00 0.00 42.46 40.87 4hoh s ILE 90 CO -0.09 -0.10 0.42 0.28 0.24 0.00 0.00 174.94 175.69 4hoh s THR 91 N -3.01 0.05 -0.45 8.37 -1.32 -0.20 -0.76 115.64 118.31 4hoh s THR 91 Ca 0.34 -0.42 0.23 0.00 -1.21 0.00 0.00 61.69 60.63 4hoh s THR 91 Cb 0.07 -0.90 0.21 0.00 -1.51 0.00 0.00 72.50 70.37 4hoh s THR 91 CO 0.15 -0.23 1.45 0.45 -2.21 0.00 0.00 174.62 174.23 4hoh h HIS 92 N 3.14 0.00 -2.48 9.09 3.86 -1.32 -1.01 115.15 126.43 4hoh h HIS 92 Ca -0.31 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.37 4hoh h HIS 92 Cb 1.20 0.00 0.02 0.00 1.06 0.00 0.00 27.41 29.68 4hoh h HIS 92 CO 0.42 0.00 1.15 0.00 0.86 0.00 0.00 177.93 180.37 4hoh s ALA 93 N -3.23 3.64 0.00 2.45 0.00 -1.26 -1.66 121.76 121.70 4hoh s ALA 93 Ca 0.05 1.27 0.00 0.00 0.00 0.00 0.00 51.96 53.29 4hoh s ALA 93 Cb 0.08 -3.79 0.00 0.00 0.00 0.00 0.00 23.12 19.41 4hoh s ALA 93 CO 0.70 -1.41 0.00 0.41 0.00 0.00 0.00 175.76 175.46 4hoh n GLY 94 N 4.34 0.66 3.65 0.00 0.00 -1.26 -4.69 105.19 107.88 4hoh n GLY 94 Ca 0.18 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.90 4hoh n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 4hoh s ALA 95 N -2.32 3.17 0.46 4.61 0.00 -0.66 -5.00 121.76 122.02 4hoh s ALA 95 Ca 0.00 -1.09 -0.21 0.00 0.00 0.00 0.00 51.96 50.66 4hoh s ALA 95 Cb 0.00 -1.15 -0.09 0.00 0.00 0.00 0.00 23.12 21.88 4hoh s ALA 95 CO 0.00 0.66 1.01 -1.12 0.00 0.00 0.00 175.76 176.32 4hoh s SER 96 N -1.97 6.55 0.34 0.00 0.01 -1.26 -4.83 113.70 112.53 4hoh s SER 96 Ca 0.22 1.87 0.00 0.00 1.31 0.00 0.00 55.95 59.35 4hoh s SER 96 Cb -0.11 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.56 4hoh s SER 96 CO 0.14 -0.64 0.00 0.61 0.41 0.00 0.00 173.24 173.76 4hoh n GLY 97 N -0.30 2.54 1.72 3.44 0.00 -1.26 -1.55 105.19 109.78 4hoh n GLY 97 Ca 0.08 -0.06 0.04 0.00 0.00 0.00 0.00 46.02 46.08 4hoh n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 4hoh n ASN 98 N 1.17 4.93 -4.91 1.61 3.02 -1.26 -4.97 115.26 114.85 4hoh n ASN 98 Ca 0.00 -2.84 -0.28 0.00 -0.03 0.00 0.00 54.58 51.43 4hoh n ASN 98 Cb 0.00 -0.67 0.07 0.00 -0.61 0.00 0.00 39.78 38.57 4hoh n ASN 98 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 4hoh s ASN 99 N -0.68 4.92 0.17 6.41 0.01 -0.60 -5.07 114.94 120.10 4hoh s ASN 99 Ca 0.47 0.69 0.11 0.00 -0.71 0.00 0.00 52.86 53.42 4hoh s ASN 99 Cb 0.36 -1.36 -0.04 0.00 0.41 0.00 0.00 41.25 40.61 4hoh s ASN 99 CO 0.13 -1.58 -0.24 -0.36 -1.51 0.00 0.00 177.10 173.54 4hoh s PHE 100 N -3.33 2.25 0.12 2.20 0.08 -1.26 -4.49 117.98 113.55 4hoh s PHE 100 Ca 0.60 -0.37 0.06 0.00 0.12 0.00 0.00 56.93 57.33 4hoh s PHE 100 Cb -0.11 -1.14 -0.04 0.00 -0.57 0.00 0.00 43.02 41.16 4hoh s PHE 100 CO 0.47 0.44 -0.14 0.14 -0.10 0.00 0.00 175.22 176.04 4hoh s VAL 101 N -1.55 1.30 0.38 -0.44 -7.23 -0.38 -4.94 120.40 107.53 4hoh s VAL 101 Ca 0.18 -1.70 -0.24 0.00 -1.81 0.00 0.00 61.98 58.42 4hoh s VAL 101 Cb -0.08 -1.50 -0.10 0.00 0.56 0.00 0.00 36.38 35.25 4hoh s VAL 101 CO 0.09 -0.42 0.97 -1.83 -0.31 0.00 0.00 175.10 173.60 4hoh s GLU 102 N -2.64 4.36 0.11 4.82 1.03 -1.26 -1.04 118.70 124.09 4hoh s GLU 102 Ca 0.08 1.30 -0.22 0.00 0.03 0.00 0.00 54.97 56.17 4hoh s GLU 102 Cb -0.05 -2.53 -0.07 0.00 -0.80 0.00 0.00 34.13 30.67 4hoh s GLU 102 CO 0.03 0.08 0.66 0.00 -1.33 0.00 0.00 175.26 174.70