#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tto h ASP 3 N 0.23 0.91 -3.67 0.00 3.32 -1.89 -3.42 116.42 111.90 1tto h ASP 3 Ca -0.49 -0.01 -0.30 0.00 0.02 0.00 0.00 57.03 56.26 1tto h ASP 3 Cb 1.30 -0.20 -0.31 0.00 0.22 0.00 0.00 39.33 40.34 1tto h ASP 3 CO 0.52 0.63 -0.74 -0.31 -1.72 0.00 0.00 179.24 177.62 1tto s TYR 4 N -6.10 0.21 -0.21 4.55 2.02 0.12 -4.97 117.35 112.98 1tto s TYR 4 Ca -0.13 -0.01 -0.00 0.00 -0.37 0.00 0.00 57.07 56.56 1tto s TYR 4 Cb 0.17 -0.23 0.05 0.00 -0.40 0.00 0.00 41.96 41.55 1tto s TYR 4 CO 0.79 -0.05 -0.04 0.99 -1.57 0.00 0.00 175.55 175.66 1tto s THR 5 N 0.43 1.26 -0.38 -0.71 2.01 -1.26 0.04 115.64 117.03 1tto s THR 5 Ca -0.04 -0.93 -0.04 0.00 0.31 0.00 0.00 61.69 60.99 1tto s THR 5 Cb -0.06 -1.52 0.09 0.00 0.01 0.00 0.00 72.50 71.01 1tto s THR 5 CO -0.01 -0.03 0.16 0.00 -0.69 0.00 0.00 174.62 174.05 1tto n GLY 7 N 4.66 2.35 0.58 0.00 0.00 -1.26 -0.91 105.19 110.60 1tto n GLY 7 Ca -0.06 0.08 0.05 0.00 0.00 0.00 0.00 46.02 46.08 1tto n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1tto n SER 8 N 10.35 2.90 -4.73 1.61 3.41 -1.26 -4.98 113.62 120.92 1tto n SER 8 Ca 0.00 -2.11 -0.38 0.00 -0.26 0.00 0.00 58.87 56.12 1tto n SER 8 Cb 0.00 -0.24 -0.06 0.00 -0.26 0.00 0.00 64.21 63.66 1tto n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1tto s ASN 9 N -1.11 6.74 -0.27 4.04 0.01 -0.09 -5.06 114.94 119.20 1tto s ASN 9 Ca 0.22 0.88 -0.10 0.00 -0.71 0.00 0.00 52.86 53.16 1tto s ASN 9 Cb 0.13 -2.30 -0.04 0.00 0.41 0.00 0.00 41.25 39.45 1tto s ASN 9 CO 0.13 0.03 0.16 0.00 -1.51 0.00 0.00 177.10 175.90 1tto s TYR 11 N 1.65 2.02 0.49 0.00 2.02 0.11 -5.01 117.35 118.62 1tto s TYR 11 Ca 0.07 -0.46 -0.00 0.00 -0.37 0.00 0.00 57.07 56.31 1tto s TYR 11 Cb -0.16 -1.31 0.01 0.00 -0.40 0.00 0.00 41.96 40.10 1tto s TYR 11 CO 0.09 -0.09 0.73 -1.54 -1.57 0.00 0.00 175.55 173.16 1tto s SER 12 N -0.36 5.66 0.43 2.29 1.04 -1.26 -0.70 113.70 120.80 1tto s SER 12 Ca 0.04 0.27 0.11 0.00 0.48 0.00 0.00 55.95 56.85 1tto s SER 12 Cb -0.10 -1.40 0.94 0.00 0.10 0.00 0.00 66.02 65.57 1tto s SER 12 CO 0.00 -0.86 2.02 0.28 0.98 0.00 0.00 173.24 175.67 1tto h SER 13 N 0.24 0.22 0.35 7.02 0.02 -1.98 -0.93 113.55 118.49 1tto h SER 13 Ca -0.45 -0.02 -0.15 0.00 -0.84 0.00 0.00 61.79 60.33 1tto h SER 13 Cb 1.26 -0.06 -0.01 0.00 0.14 0.00 0.00 62.40 63.74 1tto h SER 13 CO 0.57 0.26 -0.60 0.77 -1.14 0.00 0.00 176.83 176.68 1tto h SER 14 N 0.24 0.28 -0.21 3.07 4.64 -1.99 -0.75 113.55 118.84 1tto h SER 14 Ca 0.06 -0.16 -0.00 0.00 -0.47 0.00 0.00 61.79 61.21 1tto h SER 14 Cb 0.16 -0.08 -0.01 0.00 -0.31 0.00 0.00 62.40 62.16 1tto h SER 14 CO 0.00 0.82 0.12 0.44 -0.87 0.00 0.00 176.83 177.35 1tto h ASP 15 N 0.18 0.25 -0.34 4.97 3.32 -1.58 -0.07 116.42 123.15 1tto h ASP 15 Ca -0.01 -0.05 -0.00 0.00 0.02 0.00 0.00 57.03 56.99 1tto h ASP 15 Cb 1.11 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 40.58 1tto h ASP 15 CO 0.09 0.23 0.20 0.58 -1.72 0.00 0.00 179.24 178.62 1tto h VAL 16 N 0.25 1.13 -0.68 -1.35 2.07 -1.17 -1.68 116.25 114.81 1tto h VAL 16 Ca 0.07 -0.31 0.03 0.00 0.82 0.00 0.00 66.70 67.31 1tto h VAL 16 Cb 0.03 0.71 -0.04 0.00 -1.52 0.00 0.00 31.29 30.46 1tto h VAL 16 CO -0.01 0.13 0.43 0.28 0.02 0.00 0.00 177.57 178.41 1tto h SER 17 N 0.44 0.70 -0.20 0.57 0.02 -0.84 0.35 113.55 114.58 1tto h SER 17 Ca 0.12 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.08 1tto h SER 17 Cb 0.03 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.41 1tto h SER 17 CO -0.02 0.49 0.13 0.74 -1.14 0.00 0.00 176.83 177.02 1tto h THR 18 N 0.84 1.04 -0.48 -2.27 2.02 -0.76 0.44 112.91 113.74 1tto h THR 18 Ca 0.27 -0.09 -0.08 0.00 0.77 0.00 0.00 66.41 67.28 1tto h THR 18 Cb 0.02 0.76 -0.02 0.00 -1.74 0.00 0.00 68.15 67.17 1tto h THR 18 CO -0.11 0.05 -0.02 0.00 0.37 0.00 0.00 175.52 175.81 1tto h ALA 19 N 1.08 0.65 -0.34 6.16 0.00 -0.68 -2.21 119.26 123.92 1tto h ALA 19 Ca 0.08 -0.29 0.04 0.00 0.00 0.00 0.00 54.91 54.73 1tto h ALA 19 Cb -0.02 -0.18 -0.04 0.00 0.00 0.00 0.00 17.79 17.55 1tto h ALA 19 CO -0.02 0.47 0.12 0.37 0.00 0.00 0.00 179.25 180.18 1tto h GLN 20 N 0.71 0.25 -0.96 0.00 4.15 -0.03 -0.68 115.11 118.54 1tto h GLN 20 Ca 0.13 -0.02 0.01 0.00 0.77 0.00 0.00 58.65 59.55 1tto h GLN 20 Cb 0.53 -0.06 -0.05 0.00 0.21 0.00 0.00 27.48 28.12 1tto h GLN 20 CO 0.03 0.17 0.64 0.00 -1.93 0.00 0.00 178.83 177.73 1tto h ALA 21 N 1.22 1.23 -0.46 3.38 0.00 0.04 0.31 119.26 124.98 1tto h ALA 21 Ca 0.15 -0.07 -0.13 0.00 0.00 0.00 0.00 54.91 54.87 1tto h ALA 21 Cb 0.12 -0.39 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 1tto h ALA 21 CO -0.16 0.61 -0.23 0.00 0.00 0.00 0.00 179.25 179.47 1tto h ALA 22 N 1.36 0.72 -0.36 0.00 0.00 -0.97 -2.24 119.26 117.77 1tto h ALA 22 Ca 0.36 -0.39 -0.08 0.00 0.00 0.00 0.00 54.91 54.79 1tto h ALA 22 Cb -0.14 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 1tto h ALA 22 CO -0.08 0.67 -0.10 0.78 0.00 0.00 0.00 179.25 180.52 1tto h GLY 23 N 0.89 0.77 0.99 0.00 0.00 -0.48 -3.05 103.07 102.20 1tto h GLY 23 Ca 0.10 -0.64 -0.02 0.00 0.00 0.00 0.00 47.33 46.77 1tto h GLY 23 CO 0.07 0.59 0.32 -1.82 0.00 0.00 0.00 176.54 175.69 1tto h TYR 24 N 0.51 0.87 -0.71 5.60 3.20 -0.29 -1.39 116.97 124.75 1tto h TYR 24 Ca 0.09 -0.03 0.04 0.00 3.14 0.00 0.00 58.73 61.97 1tto h TYR 24 Cb 0.62 -0.27 -0.05 0.00 1.54 0.00 0.00 36.73 38.56 1tto h TYR 24 CO 0.05 0.65 0.43 -0.22 -1.64 0.00 0.00 178.16 177.43 1tto h LYS 25 N 0.85 0.79 -0.67 1.82 1.63 -1.40 0.74 116.57 120.33 1tto h LYS 25 Ca 0.22 -0.05 -0.06 0.00 -0.85 0.00 0.00 60.65 59.91 1tto h LYS 25 Cb 0.09 -0.18 -0.03 0.00 -0.60 0.00 0.00 32.23 31.51 1tto h LYS 25 CO -0.03 0.53 0.18 -0.07 -3.45 0.00 0.00 179.45 176.61 1tto h LEU 26 N 0.82 1.00 -0.02 5.20 3.38 -1.39 -2.01 115.31 122.29 1tto h LEU 26 Ca 0.30 -0.22 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 1tto h LEU 26 Cb 0.10 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.59 1tto h LEU 26 CO -0.14 0.96 0.01 -0.74 0.09 0.00 0.00 178.44 178.61 1tto h HIS 27 N 0.99 0.03 0.00 1.13 2.76 -0.22 0.23 115.15 120.07 1tto h HIS 27 Ca 0.21 -0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.37 1tto h HIS 27 Cb 0.34 -0.01 -0.00 0.00 1.55 0.00 0.00 27.41 29.29 1tto h HIS 27 CO 0.03 0.24 -0.05 1.05 -1.30 0.00 0.00 177.93 177.90 1tto h GLU 28 N -0.19 0.00 0.00 5.26 4.11 -0.86 -1.73 114.58 121.18 1tto h GLU 28 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.44 1tto h GLU 28 Cb 0.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1tto h GLU 28 CO -0.00 0.05 -0.59 -0.25 0.07 0.00 0.00 179.01 178.29 1tto n ASP 29 N -3.20 0.57 -0.71 3.06 8.00 -0.76 -4.96 116.55 118.55 1tto n ASP 29 Ca -0.00 -0.32 -0.07 0.00 0.71 0.00 0.00 54.79 55.11 1tto n ASP 29 Cb 0.28 0.36 -0.02 0.00 -0.02 0.00 0.00 41.12 41.72 1tto n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1tto n GLY 30 N 1.49 0.50 3.69 0.44 0.00 -0.07 -5.03 105.19 106.20 1tto n GLY 30 Ca 0.05 -0.64 -0.24 0.00 0.00 0.00 0.00 46.02 45.19 1tto n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1tto s GLU 31 N -3.52 2.24 0.21 1.61 2.02 0.60 -5.02 118.70 116.84 1tto s GLU 31 Ca 0.00 -1.64 -0.07 0.00 0.02 0.00 0.00 54.97 53.27 1tto s GLU 31 Cb 0.00 -2.06 -0.02 0.00 0.10 0.00 0.00 34.13 32.15 1tto s GLU 31 CO 0.00 0.12 0.30 0.95 0.02 0.00 0.00 175.26 176.65 1tto s THR 32 N -2.47 0.02 0.03 3.63 -4.23 -1.26 -4.28 115.64 107.08 1tto s THR 32 Ca 0.36 -1.63 0.01 0.00 -1.18 0.00 0.00 61.69 59.26 1tto s THR 32 Cb -0.01 -2.23 -0.02 0.00 1.34 0.00 0.00 72.50 71.58 1tto s THR 32 CO 0.21 -0.08 -0.05 0.54 -0.54 0.00 0.00 174.62 174.70 1tto s VAL 33 N -4.06 0.30 0.00 2.29 0.11 0.58 -4.89 120.40 114.73 1tto s VAL 33 Ca 0.27 -1.02 0.00 0.00 -2.93 0.00 0.00 61.98 58.30 1tto s VAL 33 Cb 0.03 -0.46 0.00 0.00 -1.53 0.00 0.00 36.38 34.42 1tto s VAL 33 CO 0.08 -0.47 0.00 0.61 -3.33 0.00 0.00 175.10 171.99 1tto n GLY 34 N 1.47 -0.77 0.33 6.54 0.00 -1.26 -1.05 105.19 110.45 1tto n GLY 34 Ca -0.23 -1.56 0.22 0.00 0.00 0.00 0.00 46.02 44.46 1tto n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1tto h SER 35 N 0.00 0.00 -0.55 1.61 4.64 -1.89 0.02 113.55 117.38 1tto h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1tto h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1tto h SER 35 CO 0.00 0.00 0.00 0.59 -0.87 0.00 0.00 176.83 176.55 1tto n ASN 36 N -3.04 3.64 -3.34 4.97 5.03 -1.26 -5.02 115.26 116.24 1tto n ASN 36 Ca -0.03 -1.98 -0.15 0.00 0.87 0.00 0.00 54.58 53.29 1tto n ASN 36 Cb 0.08 -0.37 0.03 0.00 -1.02 0.00 0.00 39.78 38.50 1tto n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1tto n SER 37 N 1.46 -6.55 -4.83 6.41 7.64 -0.01 -4.90 113.62 112.84 1tto n SER 37 Ca 0.21 -0.60 -0.37 0.00 1.01 0.00 0.00 58.87 59.12 1tto n SER 37 Cb 0.59 -4.46 -0.06 0.00 -1.01 0.00 0.00 64.21 59.27 1tto n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1tto s TYR 38 N -3.24 3.71 0.52 1.43 2.02 -0.21 -3.60 117.35 117.98 1tto s TYR 38 Ca 0.27 1.11 -0.07 0.00 -0.37 0.00 0.00 57.07 58.00 1tto s TYR 38 Cb -0.06 -2.39 -0.04 0.00 -0.40 0.00 0.00 41.96 39.07 1tto s TYR 38 CO 0.79 0.54 0.86 -1.25 -1.57 0.00 0.00 175.55 174.91 1tto s PRO 39 N -1.46 3.57 0.19 -1.71 0.04 -1.26 -0.31 135.00 134.06 1tto s PRO 39 Ca 0.31 0.37 -0.03 0.00 0.04 0.00 0.00 61.00 61.68 1tto s PRO 39 Cb -0.17 -2.29 -0.03 0.00 0.04 0.00 0.00 34.50 32.05 1tto s PRO 39 CO 0.18 -0.30 0.18 -3.38 0.04 0.00 0.00 177.00 173.71 1tto s HIS 40 N -2.86 0.92 0.27 0.56 -3.43 -1.17 -4.92 115.29 104.66 1tto s HIS 40 Ca 0.50 -1.20 -0.31 0.00 -0.80 0.00 0.00 55.06 53.25 1tto s HIS 40 Cb -0.10 -0.39 -0.12 0.00 -1.43 0.00 0.00 32.58 30.54 1tto s HIS 40 CO 0.47 -0.67 1.65 -2.00 -2.00 0.00 0.00 174.74 172.19 1tto s GLU 41 N -4.10 4.11 -0.30 -0.38 2.12 -1.26 -1.54 118.70 117.34 1tto s GLU 41 Ca 0.32 2.61 -0.19 0.00 0.36 0.00 0.00 54.97 58.06 1tto s GLU 41 Cb 0.06 -3.03 -0.01 0.00 0.26 0.00 0.00 34.13 31.40 1tto s GLU 41 CO 0.08 -0.69 0.58 0.12 -0.54 0.00 0.00 175.26 174.82 1tto s PHE 42 N 0.40 3.22 -0.52 5.30 5.36 0.26 -4.72 117.98 127.28 1tto s PHE 42 Ca 0.67 0.52 0.25 0.00 -0.96 0.00 0.00 56.93 57.41 1tto s PHE 42 Cb -0.49 -2.92 0.60 0.00 -0.34 0.00 0.00 43.02 39.87 1tto s PHE 42 CO 0.43 -0.44 1.70 0.00 -1.46 0.00 0.00 175.22 175.44 1tto h ARG 43 N 8.20 0.00 -5.96 10.12 2.47 -1.93 -3.38 114.38 123.90 1tto h ARG 43 Ca -0.27 0.00 -0.40 0.00 -1.26 0.00 0.00 59.98 58.04 1tto h ARG 43 Cb 1.12 0.00 0.09 0.00 -1.65 0.00 0.00 29.97 29.53 1tto h ARG 43 CO 0.78 0.00 -0.76 -1.71 0.56 0.00 0.00 179.97 178.84 1tto n ASN 44 N -2.76 -3.56 0.29 7.04 5.15 -1.26 -4.85 115.26 115.32 1tto n ASN 44 Ca 0.04 -0.69 0.15 0.00 -0.60 0.00 0.00 54.58 53.49 1tto n ASN 44 Cb 0.47 -4.55 0.87 0.00 -0.53 0.00 0.00 39.78 36.03 1tto n ASN 44 CO 0.00 0.00 0.00 -0.50 1.40 0.00 0.00 177.26 178.16 1tto h TRP 45 N -2.15 0.00 0.00 1.20 4.06 -1.99 -1.24 115.95 115.83 1tto h TRP 45 Ca -0.59 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.36 1tto h TRP 45 Cb 1.36 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.52 1tto h TRP 45 CO 0.49 0.05 0.00 0.09 -3.56 0.00 0.00 178.44 175.51 1tto n ASN 46 N -3.62 0.00 -2.17 -3.49 5.03 -1.26 -4.94 115.26 104.82 1tto n ASN 46 Ca -0.02 -0.01 -0.14 0.00 0.87 0.00 0.00 54.58 55.27 1tto n ASN 46 Cb 0.16 -0.32 0.04 0.00 -1.02 0.00 0.00 39.78 38.63 1tto n ASN 46 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1tto n GLY 47 N 1.15 -0.01 3.77 7.41 0.00 -0.47 -4.98 105.19 112.06 1tto n GLY 47 Ca 0.12 -0.16 -0.40 0.00 0.00 0.00 0.00 46.02 45.58 1tto n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1tto s PHE 48 N -3.06 2.72 -1.15 1.61 0.08 -1.26 -4.90 117.98 112.01 1tto s PHE 48 Ca 0.27 1.34 -0.14 0.00 0.12 0.00 0.00 56.93 58.52 1tto s PHE 48 Cb -0.12 -3.78 0.17 0.00 -0.57 0.00 0.00 43.02 38.72 1tto s PHE 48 CO 0.34 -2.41 1.35 0.34 -0.10 0.00 0.00 175.22 174.74 1tto s ASP 49 N -0.58 7.01 0.38 1.36 2.15 -1.26 -5.01 116.67 120.72 1tto s ASP 49 Ca 0.57 -2.87 -0.21 0.00 0.43 0.00 0.00 52.55 50.47 1tto s ASP 49 Cb -0.41 -2.38 -0.10 0.00 -0.30 0.00 0.00 42.92 39.72 1tto s ASP 49 CO 0.53 -0.77 0.91 -0.36 -0.17 0.00 0.00 175.17 175.31 1tto s PHE 50 N 1.55 3.42 -2.34 -5.34 0.08 -1.26 -4.97 117.98 109.11 1tto s PHE 50 Ca 0.40 1.58 0.25 0.00 0.12 0.00 0.00 56.93 59.28 1tto s PHE 50 Cb -0.04 -2.81 0.51 0.00 -0.57 0.00 0.00 43.02 40.11 1tto s PHE 50 CO -0.02 0.01 1.42 -1.13 -0.10 0.00 0.00 175.22 175.40 1tto n SER 51 N -0.27 1.90 -4.77 1.36 3.41 -1.26 -4.89 113.62 109.09 1tto n SER 51 Ca 0.05 -1.49 -0.24 0.00 -0.26 0.00 0.00 58.87 56.94 1tto n SER 51 Cb 0.53 0.15 -0.05 0.00 -0.26 0.00 0.00 64.21 64.57 1tto n SER 51 CO 0.00 0.00 0.00 0.68 -0.16 0.00 0.00 175.04 175.56 1tto s VAL 52 N -2.23 4.23 0.62 -3.33 -7.23 -1.26 -5.09 120.40 106.10 1tto s VAL 52 Ca 0.28 -1.41 -0.16 0.00 -1.81 0.00 0.00 61.98 58.88 1tto s VAL 52 Cb 0.20 -3.24 -0.02 0.00 0.56 0.00 0.00 36.38 33.88 1tto s VAL 52 CO 0.43 -0.27 1.09 -0.94 -0.31 0.00 0.00 175.10 175.10 1tto s SER 53 N -3.55 5.43 0.49 4.85 1.04 -1.26 -5.04 113.70 115.66 1tto s SER 53 Ca 0.32 1.96 0.08 0.00 0.48 0.00 0.00 55.95 58.79 1tto s SER 53 Cb -0.08 -2.55 0.04 0.00 0.10 0.00 0.00 66.02 63.53 1tto s SER 53 CO 0.23 -1.41 0.68 -0.94 0.98 0.00 0.00 173.24 172.78 1tto s SER 54 N -2.52 5.39 0.74 7.02 1.04 -1.26 -4.71 113.70 119.40 1tto s SER 54 Ca 0.67 -0.53 -0.14 0.00 0.48 0.00 0.00 55.95 56.43 1tto s SER 54 Cb -0.19 -0.33 0.05 0.00 0.10 0.00 0.00 66.02 65.65 1tto s SER 54 CO 0.37 -1.03 1.15 -2.16 0.98 0.00 0.00 173.24 172.56 1tto s PRO 55 N -4.52 2.19 0.17 4.02 0.04 -1.26 -5.00 135.00 130.64 1tto s PRO 55 Ca 0.58 1.53 0.05 0.00 0.04 0.00 0.00 61.00 63.20 1tto s PRO 55 Cb -0.08 -1.86 -0.04 0.00 0.04 0.00 0.00 34.50 32.56 1tto s PRO 55 CO 0.36 -1.75 0.14 0.71 0.04 0.00 0.00 177.00 176.50 1tto s TYR 56 N -2.33 3.16 -0.01 0.56 2.02 -1.26 -4.31 117.35 115.17 1tto s TYR 56 Ca 0.69 -0.02 0.03 0.00 -0.37 0.00 0.00 57.07 57.40 1tto s TYR 56 Cb -0.24 -1.51 -0.00 0.00 -0.40 0.00 0.00 41.96 39.81 1tto s TYR 56 CO 0.48 0.52 -0.09 0.71 -1.57 0.00 0.00 175.55 175.60 1tto s TYR 57 N -1.76 0.84 0.05 2.71 2.02 0.17 -0.58 117.35 120.80 1tto s TYR 57 Ca 0.31 -0.17 0.02 0.00 -0.37 0.00 0.00 57.07 56.86 1tto s TYR 57 Cb -0.10 -0.56 -0.04 0.00 -0.40 0.00 0.00 41.96 40.86 1tto s TYR 57 CO 0.24 -0.04 0.05 -1.83 -1.57 0.00 0.00 175.55 172.40 1tto s GLU 58 N -0.08 2.84 -0.07 -0.62 -1.05 -0.59 -0.87 118.70 118.27 1tto s GLU 58 Ca 0.01 -0.66 -0.06 0.00 -0.15 0.00 0.00 54.97 54.11 1tto s GLU 58 Cb -0.05 -2.71 0.02 0.00 -0.44 0.00 0.00 34.13 30.95 1tto s GLU 58 CO -0.00 0.59 0.18 -0.47 0.95 0.00 0.00 175.26 176.50 1tto s TYR 59 N -1.29 -0.20 0.61 4.83 6.14 -0.77 -3.03 117.35 123.65 1tto s TYR 59 Ca 0.26 0.49 -0.18 0.00 0.64 0.00 0.00 57.07 58.28 1tto s TYR 59 Cb -0.12 0.05 -0.03 0.00 0.42 0.00 0.00 41.96 42.28 1tto s TYR 59 CO 0.18 -0.11 1.18 -2.14 0.64 0.00 0.00 175.55 175.30 1tto s PRO 60 N 0.29 2.91 -0.09 4.97 0.02 -1.26 -0.56 135.00 141.28 1tto s PRO 60 Ca -0.02 1.72 0.01 0.00 0.02 0.00 0.00 61.00 62.74 1tto s PRO 60 Cb -0.03 -1.93 0.02 0.00 0.02 0.00 0.00 34.50 32.57 1tto s PRO 60 CO -0.01 -1.23 -0.11 -1.50 -0.33 0.00 0.00 177.00 173.82 1tto s ILE 61 N -1.78 1.15 0.10 2.83 2.07 -0.45 -4.60 121.20 120.53 1tto s ILE 61 Ca 0.75 -0.44 -0.09 0.00 -1.41 0.00 0.00 60.65 59.45 1tto s ILE 61 Cb -0.28 -1.09 -0.06 0.00 0.13 0.00 0.00 42.46 41.17 1tto s ILE 61 CO 0.35 0.37 0.42 -0.76 -1.91 0.00 0.00 174.94 173.40 1tto s LEU 62 N 1.03 4.33 0.21 8.50 1.43 -1.26 -4.41 118.68 128.51 1tto s LEU 62 Ca -0.07 0.79 0.19 0.00 -1.03 0.00 0.00 54.13 54.01 1tto s LEU 62 Cb -0.15 -3.08 0.89 0.00 0.03 0.00 0.00 46.19 43.88 1tto s LEU 62 CO -0.01 0.14 1.59 -1.54 0.23 0.00 0.00 176.35 176.76 1tto n SER 63 N 0.73 0.48 -0.11 2.29 3.41 -1.26 -1.63 113.62 117.53 1tto n SER 63 Ca -0.07 0.65 0.13 0.00 -0.26 0.00 0.00 58.87 59.33 1tto n SER 63 Cb 0.52 -0.74 0.37 0.00 -0.26 0.00 0.00 64.21 64.10 1tto n SER 63 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1tto n SER 64 N -2.07 0.65 0.00 4.04 3.41 -1.26 -4.91 113.62 113.49 1tto n SER 64 Ca 0.01 -0.47 0.00 0.00 -0.26 0.00 0.00 58.87 58.15 1tto n SER 64 Cb 0.14 0.11 0.00 0.00 -0.26 0.00 0.00 64.21 64.20 1tto n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1tto n GLY 65 N 1.41 2.36 3.80 5.00 0.00 -0.65 -5.02 105.19 112.10 1tto n GLY 65 Ca 0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.78 1tto n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1tto s ASP 66 N -3.47 6.07 0.15 1.61 1.01 -1.26 -4.95 116.67 115.83 1tto s ASP 66 Ca 0.00 1.88 -0.30 0.00 0.71 0.00 0.00 52.55 54.84 1tto s ASP 66 Cb 0.00 -2.55 -0.07 0.00 1.01 0.00 0.00 42.92 41.31 1tto s ASP 66 CO 0.00 -0.97 1.16 -0.69 0.21 0.00 0.00 175.17 174.88 1tto s VAL 67 N -2.20 3.80 0.24 -1.27 1.01 -1.26 -4.15 120.40 116.57 1tto s VAL 67 Ca 0.66 1.47 -0.31 0.00 0.00 0.00 0.00 61.98 63.79 1tto s VAL 67 Cb -0.16 -3.94 -0.12 0.00 0.00 0.00 0.00 36.38 32.16 1tto s VAL 67 CO 0.28 0.21 1.66 0.00 0.00 0.00 0.00 175.10 177.26 1tto n TYR 68 N 2.79 2.76 -2.41 5.22 9.36 -1.26 -4.91 117.16 128.71 1tto n TYR 68 Ca 0.05 0.14 0.03 0.00 3.32 0.00 0.00 57.90 61.44 1tto n TYR 68 Cb 0.46 -2.63 0.05 0.00 -0.63 0.00 0.00 39.34 36.58 1tto n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1tto n SER 69 N 3.20 1.28 0.00 2.98 3.41 -1.26 -4.99 113.62 118.23 1tto n SER 69 Ca 0.13 -2.31 0.00 0.00 -0.26 0.00 0.00 58.87 56.43 1tto n SER 69 Cb 0.35 -0.36 0.00 0.00 -0.26 0.00 0.00 64.21 63.94 1tto n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1tto n GLY 70 N 0.10 0.69 0.00 5.00 0.00 -1.26 -4.73 105.19 104.99 1tto n GLY 70 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1tto n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1tto n GLY 71 N -1.22 1.23 3.68 -0.02 0.00 -1.26 -4.45 105.19 103.16 1tto n GLY 71 Ca 0.00 -1.59 -0.42 0.00 0.00 0.00 0.00 46.02 44.01 1tto n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1tto s SER 72 N -1.00 7.01 0.31 1.61 0.01 -1.26 -4.85 113.70 115.53 1tto s SER 72 Ca 0.00 1.82 0.26 0.00 1.31 0.00 0.00 55.95 59.34 1tto s SER 72 Cb 0.00 -2.55 0.92 0.00 0.21 0.00 0.00 66.02 64.60 1tto s SER 72 CO 0.00 -0.63 1.77 1.55 0.41 0.00 0.00 173.24 176.34 1tto h PRO 73 N 7.64 0.00 0.00 12.44 0.13 -1.99 -3.50 132.00 146.72 1tto h PRO 73 Ca -0.33 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.80 1tto h PRO 73 Cb 1.15 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.28 1tto h PRO 73 CO 0.90 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 179.08 1tto n GLY 74 N 0.53 -0.75 0.04 1.56 0.00 -1.26 -4.35 105.19 100.96 1tto n GLY 74 Ca 0.03 -1.12 0.11 0.00 0.00 0.00 0.00 46.02 45.05 1tto n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1tto n ALA 75 N 1.14 3.20 -2.48 4.61 0.00 -1.26 -4.98 120.51 120.74 1tto n ALA 75 Ca 0.00 -0.43 -0.38 0.00 0.00 0.00 0.00 53.44 52.63 1tto n ALA 75 Cb 0.00 -0.91 -0.06 0.00 0.00 0.00 0.00 19.45 18.48 1tto n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1tto s ASP 76 N -4.26 6.91 0.01 0.00 1.01 -1.26 -1.49 116.67 117.58 1tto s ASP 76 Ca -0.00 1.09 0.02 0.00 0.71 0.00 0.00 52.55 54.36 1tto s ASP 76 Cb 0.14 -2.33 -0.01 0.00 1.01 0.00 0.00 42.92 41.73 1tto s ASP 76 CO 0.84 0.17 -0.05 -0.13 0.21 0.00 0.00 175.17 176.20 1tto s ARG 77 N -0.42 0.40 0.01 8.23 1.81 0.67 -1.34 118.95 128.31 1tto s ARG 77 Ca 0.28 -0.31 -0.05 0.00 -1.72 0.00 0.00 55.73 53.94 1tto s ARG 77 Cb -0.18 -0.33 -0.04 0.00 -0.45 0.00 0.00 34.95 33.95 1tto s ARG 77 CO 0.16 0.08 0.24 0.14 -0.68 0.00 0.00 175.30 175.23 1tto s VAL 78 N -0.42 5.36 -0.14 3.52 -7.23 0.28 -1.07 120.40 120.69 1tto s VAL 78 Ca -0.01 0.01 0.02 0.00 -1.81 0.00 0.00 61.98 60.19 1tto s VAL 78 Cb -0.04 -3.56 0.01 0.00 0.56 0.00 0.00 36.38 33.35 1tto s VAL 78 CO -0.00 0.33 -0.21 -0.69 -0.31 0.00 0.00 175.10 174.22 1tto s VAL 79 N -1.33 2.18 0.23 1.32 1.01 0.94 -1.85 120.40 122.90 1tto s VAL 79 Ca 0.28 -0.94 0.00 0.00 0.00 0.00 0.00 61.98 61.32 1tto s VAL 79 Cb -0.13 -1.87 -0.05 0.00 0.00 0.00 0.00 36.38 34.33 1tto s VAL 79 CO 0.18 0.54 0.11 0.72 0.00 0.00 0.00 175.10 176.65 1tto s PHE 80 N 0.75 1.35 0.47 5.22 -0.12 -0.05 0.11 117.98 125.71 1tto s PHE 80 Ca -0.08 -1.26 0.04 0.00 -0.05 0.00 0.00 56.93 55.57 1tto s PHE 80 Cb -0.16 -0.74 -0.03 0.00 -0.63 0.00 0.00 43.02 41.46 1tto s PHE 80 CO -0.00 -0.47 0.04 0.54 -0.05 0.00 0.00 175.22 175.29 1tto s ASN 81 N -3.24 4.11 0.00 1.98 2.20 -0.89 0.43 114.94 119.52 1tto s ASN 81 Ca 0.38 -1.50 0.06 0.00 -0.94 0.00 0.00 52.86 50.86 1tto s ASN 81 Cb 0.07 0.16 0.31 0.00 -2.00 0.00 0.00 41.25 39.79 1tto s ASN 81 CO 0.12 -0.72 1.08 -1.84 -2.94 0.00 0.00 177.10 172.81 1tto n GLU 82 N -1.20 0.07 -0.16 3.55 0.28 -1.26 -0.09 120.64 121.83 1tto n GLU 82 Ca -0.12 0.26 0.10 0.00 -0.16 0.00 0.00 57.16 57.24 1tto n GLU 82 Cb 0.67 -1.50 0.28 0.00 1.43 0.00 0.00 31.44 32.32 1tto n GLU 82 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1tto n ASN 83 N -1.33 2.39 -3.56 -1.84 3.02 -1.26 -4.93 115.26 107.76 1tto n ASN 83 Ca 0.03 -1.87 -0.22 0.00 -0.03 0.00 0.00 54.58 52.49 1tto n ASN 83 Cb 0.06 -0.21 0.08 0.00 -0.61 0.00 0.00 39.78 39.10 1tto n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1tto n ASN 84 N 0.80 -4.96 -4.61 6.41 5.15 0.87 -5.01 115.26 113.91 1tto n ASN 84 Ca 0.17 -0.58 -0.33 0.00 -0.60 0.00 0.00 54.58 53.25 1tto n ASN 84 Cb 0.42 -5.02 -0.10 0.00 -0.53 0.00 0.00 39.78 34.55 1tto n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1tto s GLN 85 N -6.03 2.65 -0.20 1.20 -0.21 -1.24 -4.94 119.66 110.89 1tto s GLN 85 Ca 0.40 -0.65 -0.29 0.00 0.02 0.00 0.00 55.36 54.84 1tto s GLN 85 Cb -0.18 -2.56 0.00 0.00 1.00 0.00 0.00 33.01 31.27 1tto s GLN 85 CO 0.73 0.62 1.06 -1.17 -2.12 0.00 0.00 175.29 174.42 1tto s LEU 86 N -1.30 4.14 -0.07 2.90 2.96 -1.26 -2.09 118.68 123.95 1tto s LEU 86 Ca 0.16 1.45 0.00 0.00 -0.22 0.00 0.00 54.13 55.53 1tto s LEU 86 Cb -0.11 -3.54 -0.26 0.00 0.50 0.00 0.00 46.19 42.78 1tto s LEU 86 CO 0.06 -0.64 0.55 0.00 -1.32 0.00 0.00 176.35 175.00 1tto h ALA 87 N 7.47 0.52 0.00 5.97 0.00 0.40 -3.46 119.26 130.16 1tto h ALA 87 Ca -0.22 -1.37 0.00 0.00 0.00 0.00 0.00 54.91 53.32 1tto h ALA 87 Cb 1.08 0.56 0.00 0.00 0.00 0.00 0.00 17.79 19.44 1tto h ALA 87 CO 0.96 1.37 0.00 0.41 0.00 0.00 0.00 179.25 181.99 1tto n GLY 88 N 1.80 0.33 3.17 0.00 0.00 -0.92 -4.70 105.19 104.86 1tto n GLY 88 Ca -0.24 -1.11 -0.32 0.00 0.00 0.00 0.00 46.02 44.35 1tto n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1tto s VAL 89 N -2.00 2.01 0.19 1.61 1.01 -1.26 -0.04 120.40 121.93 1tto s VAL 89 Ca 0.00 -0.96 0.05 0.00 0.00 0.00 0.00 61.98 61.06 1tto s VAL 89 Cb 0.00 -1.77 -0.05 0.00 0.00 0.00 0.00 36.38 34.56 1tto s VAL 89 CO 0.00 0.54 -0.06 0.27 0.00 0.00 0.00 175.10 175.85 1tto s ILE 90 N 0.71 1.20 -0.01 2.22 -4.36 -0.23 -0.75 121.20 119.98 1tto s ILE 90 Ca -0.10 -2.07 -0.17 0.00 -0.26 0.00 0.00 60.65 58.06 1tto s ILE 90 Cb -0.16 -2.10 0.03 0.00 1.25 0.00 0.00 42.46 41.48 1tto s ILE 90 CO 0.01 -0.54 0.35 0.28 0.24 0.00 0.00 174.94 175.28 1tto s THR 91 N -3.31 0.05 0.07 8.37 -1.32 -0.54 -0.24 115.64 118.73 1tto s THR 91 Ca 0.23 -0.44 0.10 0.00 -1.21 0.00 0.00 61.69 60.36 1tto s THR 91 Cb 0.04 -0.69 -0.12 0.00 -1.51 0.00 0.00 72.50 70.22 1tto s THR 91 CO 0.05 -0.24 1.36 0.45 -2.21 0.00 0.00 174.62 174.03 1tto h HIS 92 N 3.70 0.00 -2.12 9.09 3.86 -1.50 -1.75 115.15 126.44 1tto h HIS 92 Ca -0.30 0.00 -0.61 0.00 -1.16 0.00 0.00 60.37 58.31 1tto h HIS 92 Cb 1.18 0.00 0.05 0.00 1.06 0.00 0.00 27.41 29.69 1tto h HIS 92 CO 0.50 0.83 0.83 2.41 0.86 0.00 0.00 177.93 183.36 1tto n THR 93 N -3.36 0.15 -0.07 2.45 -1.04 -1.26 -0.48 114.28 110.67 1tto n THR 93 Ca 0.00 -0.03 0.00 0.00 -2.04 0.00 0.00 64.05 61.99 1tto n THR 93 Cb 0.85 -1.52 0.00 0.00 -1.82 0.00 0.00 70.33 67.84 1tto n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1tto n GLY 94 N 3.57 1.13 3.86 3.41 0.00 -1.26 -4.70 105.19 111.20 1tto n GLY 94 Ca 0.19 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.00 1tto n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1tto s ALA 95 N -2.47 4.00 0.09 4.61 0.00 0.37 -5.00 121.76 123.36 1tto s ALA 95 Ca 0.00 -1.88 0.05 0.00 0.00 0.00 0.00 51.96 50.13 1tto s ALA 95 Cb 0.00 -0.97 -0.04 0.00 0.00 0.00 0.00 23.12 22.11 1tto s ALA 95 CO 0.00 -0.20 -0.02 -1.54 0.00 0.00 0.00 175.76 174.00 1tto s SER 96 N -4.10 4.90 0.71 0.00 1.04 -1.26 -4.96 113.70 110.03 1tto s SER 96 Ca 0.47 -0.22 0.00 0.00 0.48 0.00 0.00 55.95 56.68 1tto s SER 96 Cb -0.03 -1.12 0.00 0.00 0.10 0.00 0.00 66.02 64.97 1tto s SER 96 CO 0.27 0.17 0.00 0.61 0.98 0.00 0.00 173.24 175.28 1tto n GLY 97 N 0.59 1.71 0.12 7.32 0.00 -1.26 -1.96 105.19 111.71 1tto n GLY 97 Ca -0.11 -0.47 0.03 0.00 0.00 0.00 0.00 46.02 45.46 1tto n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1tto n ASN 98 N -1.66 0.36 -4.75 1.61 3.02 -1.26 -4.87 115.26 107.71 1tto n ASN 98 Ca 0.00 -1.90 -0.30 0.00 -0.03 0.00 0.00 54.58 52.35 1tto n ASN 98 Cb 0.00 -0.04 0.12 0.00 -0.61 0.00 0.00 39.78 39.25 1tto n ASN 98 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 1tto s ASN 99 N -1.11 3.82 0.17 6.41 0.01 -0.83 -5.06 114.94 118.37 1tto s ASN 99 Ca 0.09 1.43 0.06 0.00 -0.71 0.00 0.00 52.86 53.73 1tto s ASN 99 Cb 0.04 -2.12 -0.04 0.00 0.41 0.00 0.00 41.25 39.54 1tto s ASN 99 CO 0.07 -2.41 -0.13 -0.36 -1.51 0.00 0.00 177.10 172.76 1tto s PHE 100 N -3.01 1.49 0.09 2.20 0.08 -1.26 -4.52 117.98 113.04 1tto s PHE 100 Ca 0.62 -0.65 0.04 0.00 0.12 0.00 0.00 56.93 57.07 1tto s PHE 100 Cb -0.17 -0.73 -0.03 0.00 -0.57 0.00 0.00 43.02 41.52 1tto s PHE 100 CO 0.56 0.22 -0.11 0.14 -0.10 0.00 0.00 175.22 175.93 1tto s VAL 101 N -3.02 0.96 0.38 -0.44 -7.23 -0.66 -4.96 120.40 105.44 1tto s VAL 101 Ca 0.19 -1.52 -0.23 0.00 -1.81 0.00 0.00 61.98 58.60 1tto s VAL 101 Cb 0.00 -1.24 -0.10 0.00 0.56 0.00 0.00 36.38 35.60 1tto s VAL 101 CO 0.04 -0.46 0.96 -1.61 -0.31 0.00 0.00 175.10 173.72 1tto s GLU 102 N -2.45 4.35 0.68 4.82 2.02 -1.26 -1.46 118.70 125.40 1tto s GLU 102 Ca 0.03 1.26 -0.11 0.00 0.02 0.00 0.00 54.97 56.16 1tto s GLU 102 Cb -0.05 -2.47 -0.00 0.00 0.10 0.00 0.00 34.13 31.71 1tto s GLU 102 CO 0.01 0.07 1.05 0.00 0.02 0.00 0.00 175.26 176.41