#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iyy h ASP 3 N 0.00 -0.16 -3.27 0.00 1.82 -1.82 -3.40 116.42 109.59 1iyy h ASP 3 Ca 0.00 -0.31 -0.67 0.00 -0.39 0.00 0.00 57.03 55.66 1iyy h ASP 3 Cb 0.00 0.04 -0.17 0.00 0.68 0.00 0.00 39.33 39.88 1iyy h ASP 3 CO 0.00 0.25 0.12 -0.31 -1.61 0.00 0.00 179.24 177.69 1iyy s TYR 4 N -4.45 3.01 -0.05 0.28 2.02 -0.18 -4.90 117.35 113.09 1iyy s TYR 4 Ca -0.15 -0.43 0.01 0.00 -0.37 0.00 0.00 57.07 56.14 1iyy s TYR 4 Cb 0.02 -3.59 0.02 0.00 -0.40 0.00 0.00 41.96 38.01 1iyy s TYR 4 CO 0.60 -1.06 -0.04 -0.08 -1.57 0.00 0.00 175.55 173.39 1iyy s THR 5 N 2.83 0.54 0.00 -0.71 -1.32 -1.25 -1.63 115.64 114.10 1iyy s THR 5 Ca 0.18 -0.11 0.00 0.00 -1.21 0.00 0.00 61.69 60.55 1iyy s THR 5 Cb -0.18 -0.58 0.00 0.00 -1.51 0.00 0.00 72.50 70.23 1iyy s THR 5 CO 0.13 0.23 0.00 0.00 -2.21 0.00 0.00 174.62 172.78 1iyy n GLY 7 N 5.00 -0.10 2.27 0.00 0.00 -1.26 -1.92 105.19 109.18 1iyy n GLY 7 Ca 0.00 0.58 -0.08 0.00 0.00 0.00 0.00 46.02 46.52 1iyy n GLY 7 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1iyy n SER 8 N 14.64 -2.94 -3.24 1.61 7.64 -1.26 -5.03 113.62 125.04 1iyy n SER 8 Ca 0.48 -0.33 -0.06 0.00 1.01 0.00 0.00 58.87 59.98 1iyy n SER 8 Cb 0.38 -2.82 -0.03 0.00 -1.01 0.00 0.00 64.21 60.73 1iyy n SER 8 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 1iyy s ASN 9 N -3.48 -0.58 -1.24 6.43 -0.87 -0.81 -5.06 114.94 109.33 1iyy s ASN 9 Ca 0.09 -1.14 -0.20 0.00 -1.57 0.00 0.00 52.86 50.04 1iyy s ASN 9 Cb -0.01 1.46 -0.02 0.00 -0.02 0.00 0.00 41.25 42.66 1iyy s ASN 9 CO 0.36 -0.19 1.85 0.00 -2.57 0.00 0.00 177.10 176.55 1iyy s TYR 11 N 7.76 3.39 -0.09 0.00 1.51 -0.64 -4.69 117.35 124.59 1iyy s TYR 11 Ca 0.61 0.63 -0.21 0.00 -1.01 0.00 0.00 57.07 57.09 1iyy s TYR 11 Cb 0.02 -2.50 -0.04 0.00 -0.11 0.00 0.00 41.96 39.33 1iyy s TYR 11 CO 0.11 0.03 0.58 0.45 -1.11 0.00 0.00 175.55 175.61 1iyy s SER 12 N 0.96 6.83 0.60 2.29 0.15 -1.26 -1.01 113.70 122.25 1iyy s SER 12 Ca 0.19 1.00 0.29 0.00 0.70 0.00 0.00 55.95 58.13 1iyy s SER 12 Cb -0.15 -2.35 1.25 0.00 -1.71 0.00 0.00 66.02 63.07 1iyy s SER 12 CO 0.08 -0.04 1.62 -1.28 1.20 0.00 0.00 173.24 174.81 1iyy h SER 13 N 6.68 0.00 -0.11 5.45 0.87 -1.90 0.62 113.55 125.15 1iyy h SER 13 Ca -0.41 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.11 1iyy h SER 13 Cb 1.19 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 63.15 1iyy h SER 13 CO 0.75 0.00 -0.08 -1.28 -0.53 0.00 0.00 176.83 175.69 1iyy h SER 14 N 0.00 0.27 0.57 6.23 0.87 -2.00 -1.58 113.55 117.90 1iyy h SER 14 Ca 0.38 -0.45 -0.06 0.00 -1.23 0.00 0.00 61.79 60.44 1iyy h SER 14 Cb 2.11 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 63.99 1iyy h SER 14 CO -0.00 0.66 -0.27 0.44 -0.53 0.00 0.00 176.83 177.12 1iyy h ASP 15 N -0.12 0.00 -0.08 6.23 5.19 -0.22 -2.39 116.42 125.03 1iyy h ASP 15 Ca 0.02 0.00 -0.13 0.00 -0.62 0.00 0.00 57.03 56.30 1iyy h ASP 15 Cb 0.57 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.07 1iyy h ASP 15 CO 0.02 0.27 -0.37 0.58 -3.12 0.00 0.00 179.24 176.63 1iyy h VAL 16 N 0.00 1.29 -0.42 -1.35 2.07 -0.80 -3.03 116.25 114.02 1iyy h VAL 16 Ca -0.00 -1.51 0.05 0.00 0.82 0.00 0.00 66.70 66.05 1iyy h VAL 16 Cb 0.63 1.49 -0.04 0.00 -1.52 0.00 0.00 31.29 31.85 1iyy h VAL 16 CO 0.04 0.48 0.16 -1.28 0.02 0.00 0.00 177.57 176.99 1iyy h SER 17 N 0.49 0.19 0.20 0.57 0.87 -0.75 0.70 113.55 115.83 1iyy h SER 17 Ca 0.05 0.04 0.01 0.00 -1.23 0.00 0.00 61.79 60.66 1iyy h SER 17 Cb 0.86 0.02 -0.02 0.00 -0.44 0.00 0.00 62.40 62.82 1iyy h SER 17 CO 0.07 0.15 -0.23 0.71 -0.53 0.00 0.00 176.83 177.00 1iyy h THR 18 N 0.34 0.51 0.00 2.23 1.35 -1.56 0.16 112.91 115.93 1iyy h THR 18 Ca 0.19 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 66.05 1iyy h THR 18 Cb 0.16 0.51 0.00 0.00 -1.73 0.00 0.00 68.15 67.09 1iyy h THR 18 CO -0.18 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 175.09 1iyy n ALA 19 N -2.50 1.55 0.06 6.62 0.00 -0.96 -1.67 120.51 123.61 1iyy n ALA 19 Ca -0.08 0.03 -0.03 0.00 0.00 0.00 0.00 53.44 53.36 1iyy n ALA 19 Cb 0.26 -1.28 -0.08 0.00 0.00 0.00 0.00 19.45 18.35 1iyy n ALA 19 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1iyy h GLN 20 N 0.00 0.00 0.00 0.00 -0.00 0.31 -3.20 115.11 112.22 1iyy h GLN 20 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.65 1iyy h GLN 20 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.73 1iyy h GLN 20 CO 0.00 0.64 -0.20 0.00 0.00 0.00 0.00 178.83 179.27 1iyy n ALA 21 N -2.36 2.53 0.03 3.38 0.00 -0.09 -2.70 120.51 121.29 1iyy n ALA 21 Ca -0.04 -0.11 -0.08 0.00 0.00 0.00 0.00 53.44 53.21 1iyy n ALA 21 Cb 0.88 -1.37 -0.06 0.00 0.00 0.00 0.00 19.45 18.90 1iyy n ALA 21 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1iyy h ALA 22 N 2.58 -0.17 0.00 0.00 0.00 -1.51 -1.40 119.26 118.76 1iyy h ALA 22 Ca 0.00 -0.20 -0.06 0.00 0.00 0.00 0.00 54.91 54.66 1iyy h ALA 22 Cb 0.71 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.56 1iyy h ALA 22 CO 0.00 -0.20 -0.28 0.78 0.00 0.00 0.00 179.25 179.55 1iyy h GLY 23 N -0.96 0.00 1.15 0.00 0.00 -1.68 -2.49 103.07 99.09 1iyy h GLY 23 Ca -0.02 0.00 -0.20 0.00 0.00 0.00 0.00 47.33 47.12 1iyy h GLY 23 CO 0.03 0.00 -0.61 -1.82 0.00 0.00 0.00 176.54 174.14 1iyy h TYR 24 N 0.00 1.10 0.14 5.60 3.20 -1.56 -2.53 116.97 122.92 1iyy h TYR 24 Ca -0.00 -0.42 -0.01 0.00 3.14 0.00 0.00 58.73 61.44 1iyy h TYR 24 Cb 0.55 -0.20 0.00 0.00 1.54 0.00 0.00 36.73 38.63 1iyy h TYR 24 CO 0.00 1.25 -0.07 0.37 -1.64 0.00 0.00 178.16 178.08 1iyy h GLN 25 N 0.64 -0.18 -0.76 1.82 5.75 -0.91 -2.82 115.11 118.65 1iyy h GLN 25 Ca -0.00 0.01 0.13 0.00 -0.15 0.00 0.00 58.65 58.64 1iyy h GLN 25 Cb 1.23 0.04 -0.09 0.00 1.07 0.00 0.00 27.48 29.73 1iyy h GLN 25 CO 0.13 0.12 0.33 -0.07 -2.65 0.00 0.00 178.83 176.69 1iyy h LEU 26 N -0.48 0.35 -0.10 -2.39 -0.00 -1.51 0.49 115.31 111.67 1iyy h LEU 26 Ca -0.02 0.10 0.04 0.00 -0.00 0.00 0.00 57.88 58.00 1iyy h LEU 26 Cb 0.38 0.06 -0.05 0.00 -0.00 0.00 0.00 40.66 41.04 1iyy h LEU 26 CO 0.03 0.15 -0.25 -0.74 -0.00 0.00 0.00 178.44 177.63 1iyy h HIS 27 N 0.50 -0.67 -0.00 1.13 2.76 -1.30 0.09 115.15 117.66 1iyy h HIS 27 Ca 0.41 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.61 1iyy h HIS 27 Cb 0.58 0.31 0.00 0.00 1.55 0.00 0.00 27.41 29.86 1iyy h HIS 27 CO -0.14 -0.33 -0.02 0.39 -1.30 0.00 0.00 177.93 176.52 1iyy n GLU 28 N -5.37 1.00 0.00 5.26 1.02 -0.68 -3.18 120.64 118.68 1iyy n GLU 28 Ca -0.03 -0.22 0.13 0.00 -0.02 0.00 0.00 57.16 57.02 1iyy n GLU 28 Cb 0.29 -1.50 0.37 0.00 -0.02 0.00 0.00 31.44 30.58 1iyy n GLU 28 CO 0.00 0.00 0.00 -0.25 1.18 0.00 0.00 177.13 178.06 1iyy n ASP 29 N -0.81 1.71 -3.64 1.62 9.92 0.16 -4.93 116.55 120.59 1iyy n ASP 29 Ca 0.20 -1.46 -0.27 0.00 -0.53 0.00 0.00 54.79 52.73 1iyy n ASP 29 Cb 0.20 0.07 0.01 0.00 -0.64 0.00 0.00 41.12 40.75 1iyy n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1iyy n GLY 30 N 1.26 -0.49 0.00 0.44 0.00 -0.98 -4.91 105.19 100.52 1iyy n GLY 30 Ca 0.16 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.31 1iyy n GLY 30 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 1iyy n GLU 31 N -4.16 2.27 -2.68 1.61 4.07 -1.22 -5.11 120.64 115.41 1iyy n GLU 31 Ca 0.01 0.00 -0.06 0.00 -0.06 0.00 0.00 57.16 57.06 1iyy n GLU 31 Cb 0.53 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.93 1iyy n GLU 31 CO 0.00 0.00 0.00 0.25 -0.06 0.00 0.00 177.13 177.32 1iyy n THR 32 N 0.00 0.00 -4.27 6.31 -2.24 -1.26 -4.88 114.28 107.94 1iyy n THR 32 Ca 0.00 -0.62 -0.15 0.00 -2.27 0.00 0.00 64.05 61.01 1iyy n THR 32 Cb 0.00 0.60 -0.10 0.00 -2.10 0.00 0.00 70.33 68.73 1iyy n THR 32 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 1iyy s VAL 33 N -2.47 1.25 0.00 2.28 -7.23 -1.26 -4.92 120.40 108.04 1iyy s VAL 33 Ca 0.10 -2.08 0.00 0.00 -1.81 0.00 0.00 61.98 58.19 1iyy s VAL 33 Cb -0.03 -1.93 0.00 0.00 0.56 0.00 0.00 36.38 34.98 1iyy s VAL 33 CO 0.07 -0.68 0.00 0.61 -0.31 0.00 0.00 175.10 174.79 1iyy n GLY 34 N -0.25 0.27 0.35 2.32 0.00 -1.26 -2.74 105.19 103.89 1iyy n GLY 34 Ca -0.09 0.48 -0.01 0.00 0.00 0.00 0.00 46.02 46.40 1iyy n GLY 34 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iyy n SER 35 N 2.19 -0.08 -0.16 1.61 3.41 -1.26 -4.98 113.62 114.36 1iyy n SER 35 Ca 0.00 -0.21 0.00 0.00 -0.26 0.00 0.00 58.87 58.40 1iyy n SER 35 Cb 0.00 0.02 0.00 0.00 -0.26 0.00 0.00 64.21 63.97 1iyy n SER 35 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1iyy n ASN 36 N 0.00 0.00 -0.79 4.04 4.13 -1.11 -5.14 115.26 116.39 1iyy n ASN 36 Ca -0.02 -1.19 0.00 0.00 1.68 0.00 0.00 54.58 55.05 1iyy n ASN 36 Cb 0.21 -0.04 -0.00 0.00 -1.54 0.00 0.00 39.78 38.41 1iyy n ASN 36 CO 0.00 0.00 0.00 -1.54 0.28 0.00 0.00 177.26 176.00 1iyy n SER 37 N 0.00 -4.73 0.00 6.41 3.41 -1.22 -4.95 113.62 112.54 1iyy n SER 37 Ca 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 58.87 58.64 1iyy n SER 37 Cb 0.54 -0.09 0.00 0.00 -0.26 0.00 0.00 64.21 64.40 1iyy n SER 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1iyy n TYR 38 N -1.61 0.00 -2.42 7.33 9.36 -1.26 -4.59 117.16 123.97 1iyy n TYR 38 Ca 0.00 0.00 -0.41 0.00 3.32 0.00 0.00 57.90 60.81 1iyy n TYR 38 Cb 0.01 0.00 -0.03 0.00 -0.63 0.00 0.00 39.34 38.69 1iyy n TYR 38 CO 0.00 0.00 0.00 -1.25 0.22 0.00 0.00 176.86 175.83 1iyy s PRO 39 N 0.00 3.11 0.19 2.98 0.04 -1.26 -4.64 135.00 135.42 1iyy s PRO 39 Ca 0.00 0.06 0.04 0.00 0.04 0.00 0.00 61.00 61.14 1iyy s PRO 39 Cb 0.00 -4.21 -0.01 0.00 0.04 0.00 0.00 34.50 30.32 1iyy s PRO 39 CO 0.00 -2.21 0.14 0.72 0.04 0.00 0.00 177.00 175.69 1iyy n HIS 40 N 10.05 -0.35 -2.69 0.56 -0.00 -1.18 -4.51 115.22 117.09 1iyy n HIS 40 Ca 0.08 -1.51 -0.39 0.00 -0.00 0.00 0.00 57.72 55.91 1iyy n HIS 40 Cb 0.50 0.13 -0.06 0.00 -0.00 0.00 0.00 29.99 30.56 1iyy n HIS 40 CO 0.00 0.00 0.00 -1.59 -0.00 0.00 0.00 176.34 174.75 1iyy s LYS 41 N -2.75 4.67 -0.21 -0.41 0.00 -1.26 -0.36 119.74 119.42 1iyy s LYS 41 Ca 0.20 1.50 -0.10 0.00 0.00 0.00 0.00 55.97 57.57 1iyy s LYS 41 Cb 0.01 -3.04 -0.05 0.00 0.00 0.00 0.00 37.83 34.75 1iyy s LYS 41 CO 0.14 0.33 0.13 -0.47 0.00 0.00 0.00 175.35 175.47 1iyy s TYR 42 N -1.36 3.36 -1.88 1.78 5.04 -0.86 -4.48 117.35 118.95 1iyy s TYR 42 Ca 0.46 0.26 0.25 0.00 -2.44 0.00 0.00 57.07 55.61 1iyy s TYR 42 Cb -0.24 -2.17 0.52 0.00 0.35 0.00 0.00 41.96 40.41 1iyy s TYR 42 CO 0.31 0.22 1.42 -1.71 -1.34 0.00 0.00 175.55 174.44 1iyy n ASN 43 N 3.69 1.37 -3.15 4.32 5.15 -1.26 -3.74 115.26 121.65 1iyy n ASN 43 Ca -0.16 -1.12 -0.00 0.00 -0.60 0.00 0.00 54.58 52.70 1iyy n ASN 43 Cb 0.52 0.24 -0.00 0.00 -0.53 0.00 0.00 39.78 40.01 1iyy n ASN 43 CO 0.00 0.00 0.00 -0.46 1.40 0.00 0.00 177.26 178.20 1iyy n ASN 44 N -0.41 -6.98 0.05 1.20 0.23 -1.26 -4.89 115.26 103.20 1iyy n ASN 44 Ca 0.11 0.62 -0.20 0.00 -0.53 0.00 0.00 54.58 54.58 1iyy n ASN 44 Cb 0.39 -1.57 -0.14 0.00 -2.08 0.00 0.00 39.78 36.37 1iyy n ASN 44 CO 0.00 0.00 0.00 1.88 -0.93 0.00 0.00 177.26 178.21 1iyy h TYR 45 N 4.15 0.56 -0.94 -2.53 0.05 -1.95 -3.36 116.97 112.96 1iyy h TYR 45 Ca -0.00 -0.41 0.26 0.00 0.05 0.00 0.00 58.73 58.63 1iyy h TYR 45 Cb 0.62 -0.02 -0.17 0.00 1.01 0.00 0.00 36.73 38.16 1iyy h TYR 45 CO 0.00 1.60 0.02 -1.91 -1.05 0.00 0.00 178.16 176.83 1iyy n GLU 46 N -3.50 -0.07 0.00 4.88 0.00 -1.26 -4.81 120.64 115.88 1iyy n GLU 46 Ca -0.24 1.40 0.00 0.00 0.00 0.00 0.00 57.16 58.32 1iyy n GLU 46 Cb 1.06 -2.23 0.00 0.00 0.00 0.00 0.00 31.44 30.27 1iyy n GLU 46 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1iyy n GLY 47 N -1.47 0.71 4.03 8.31 0.00 -1.26 -5.14 105.19 110.38 1iyy n GLY 47 Ca 0.22 -0.80 -0.21 0.00 0.00 0.00 0.00 46.02 45.23 1iyy n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1iyy s PHE 48 N -1.25 1.20 -0.04 1.61 0.08 -1.26 -5.06 117.98 113.26 1iyy s PHE 48 Ca 0.00 -0.64 -0.00 0.00 0.12 0.00 0.00 56.93 56.41 1iyy s PHE 48 Cb 0.00 -2.46 -0.02 0.00 -0.57 0.00 0.00 43.02 39.96 1iyy s PHE 48 CO 0.00 -1.48 -0.04 -0.25 -0.10 0.00 0.00 175.22 173.35 1iyy n ASP 49 N -2.52 3.03 -0.38 1.36 8.00 -1.26 -5.11 116.55 119.68 1iyy n ASP 49 Ca 0.17 -0.01 0.01 0.00 0.71 0.00 0.00 54.79 55.67 1iyy n ASP 49 Cb 0.62 -0.07 -0.00 0.00 -0.02 0.00 0.00 41.12 41.64 1iyy n ASP 49 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1iyy n PHE 50 N -2.72 -1.48 -2.01 1.24 3.01 -1.26 -4.71 117.46 109.53 1iyy n PHE 50 Ca -0.07 0.06 0.00 0.00 1.01 0.00 0.00 57.45 58.45 1iyy n PHE 50 Cb 0.57 -0.01 -0.00 0.00 -0.01 0.00 0.00 39.48 40.02 1iyy n PHE 50 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1iyy n SER 51 N -3.71 0.01 0.00 4.37 7.64 -1.26 -4.99 113.62 115.68 1iyy n SER 51 Ca 0.00 -1.68 0.00 0.00 1.01 0.00 0.00 58.87 58.20 1iyy n SER 51 Cb 0.02 -0.13 0.00 0.00 -1.01 0.00 0.00 64.21 63.09 1iyy n SER 51 CO 0.00 0.00 0.00 0.52 -3.01 0.00 0.00 175.04 172.55 1iyy n VAL 52 N 0.01 0.00 -3.65 0.44 0.31 -1.26 -5.12 118.33 109.05 1iyy n VAL 52 Ca -0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 64.34 64.31 1iyy n VAL 52 Cb 0.64 -0.54 0.01 0.00 -0.91 0.00 0.00 33.84 33.05 1iyy n VAL 52 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1iyy n SER 53 N -0.77 -1.06 -0.06 4.52 7.64 -1.26 -5.07 113.62 117.57 1iyy n SER 53 Ca 0.00 -1.60 -0.12 0.00 1.01 0.00 0.00 58.87 58.16 1iyy n SER 53 Cb 0.00 1.73 -0.11 0.00 -1.01 0.00 0.00 64.21 64.82 1iyy n SER 53 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1iyy h SER 54 N 1.13 -0.01 -0.83 6.43 0.02 -1.98 -3.41 113.55 114.90 1iyy h SER 54 Ca -0.16 -0.84 -0.41 0.00 -0.84 0.00 0.00 61.79 59.54 1iyy h SER 54 Cb 0.69 0.00 -0.07 0.00 0.14 0.00 0.00 62.40 63.17 1iyy h SER 54 CO 0.22 0.89 1.05 -2.16 -1.14 0.00 0.00 176.83 175.69 1iyy s PRO 55 N -2.33 2.94 0.00 3.45 0.04 -1.26 -4.92 135.00 132.92 1iyy s PRO 55 Ca -0.17 -0.67 0.00 0.00 0.04 0.00 0.00 61.00 60.20 1iyy s PRO 55 Cb -0.02 -5.19 0.00 0.00 0.04 0.00 0.00 34.50 29.33 1iyy s PRO 55 CO 0.61 -3.00 0.00 0.66 0.04 0.00 0.00 177.00 175.31 1iyy n TYR 56 N 12.16 -3.02 -3.65 0.56 4.01 -1.25 -4.57 117.16 121.40 1iyy n TYR 56 Ca 0.38 0.00 -0.02 0.00 -0.16 0.00 0.00 57.90 58.10 1iyy n TYR 56 Cb 0.48 0.00 -0.05 0.00 -0.31 0.00 0.00 39.34 39.46 1iyy n TYR 56 CO 0.00 0.00 0.00 0.71 -0.46 0.00 0.00 176.86 177.11 1iyy s TYR 57 N 0.14 -1.25 0.05 -0.72 2.02 0.68 -2.03 117.35 116.24 1iyy s TYR 57 Ca 0.00 2.19 -0.20 0.00 -0.37 0.00 0.00 57.07 58.69 1iyy s TYR 57 Cb 0.00 0.72 -0.06 0.00 -0.40 0.00 0.00 41.96 42.22 1iyy s TYR 57 CO 0.00 -0.63 0.60 -1.83 -1.57 0.00 0.00 175.55 172.11 1iyy s GLU 58 N 2.81 4.28 -0.27 -0.62 -1.05 0.51 -2.26 118.70 122.10 1iyy s GLU 58 Ca -0.05 0.77 -0.23 0.00 -0.15 0.00 0.00 54.97 55.31 1iyy s GLU 58 Cb -0.12 -3.28 0.08 0.00 -0.44 0.00 0.00 34.13 30.37 1iyy s GLU 58 CO -0.18 0.52 0.75 -0.46 0.95 0.00 0.00 175.26 176.84 1iyy s TRP 59 N -0.73 -0.81 0.49 4.83 -0.11 -1.20 -3.13 118.94 118.28 1iyy s TRP 59 Ca 0.30 1.87 -0.21 0.00 1.22 0.00 0.00 56.10 59.29 1iyy s TRP 59 Cb -0.19 0.35 -0.07 0.00 -1.50 0.00 0.00 33.47 32.06 1iyy s TRP 59 CO 0.19 -0.39 1.11 -1.25 -4.62 0.00 0.00 176.95 171.98 1iyy s PRO 60 N 0.63 3.68 -0.18 5.86 0.04 -1.26 -1.79 135.00 141.98 1iyy s PRO 60 Ca -0.02 1.59 -0.03 0.00 0.04 0.00 0.00 61.00 62.58 1iyy s PRO 60 Cb -0.05 -2.21 -0.02 0.00 0.04 0.00 0.00 34.50 32.26 1iyy s PRO 60 CO -0.04 -0.57 -0.06 -1.50 0.04 0.00 0.00 177.00 174.86 1iyy s ILE 61 N -1.74 3.46 0.34 0.56 1.10 -1.21 -4.75 121.20 118.96 1iyy s ILE 61 Ca 0.67 -0.49 0.09 0.00 -0.51 0.00 0.00 60.65 60.41 1iyy s ILE 61 Cb -0.23 -2.53 -0.07 0.00 0.15 0.00 0.00 42.46 39.78 1iyy s ILE 61 CO 0.28 0.47 -0.08 -0.76 -2.11 0.00 0.00 174.94 172.74 1iyy s LEU 62 N 0.86 2.70 -0.36 8.50 1.43 -1.26 -4.80 118.68 125.75 1iyy s LEU 62 Ca -0.02 -1.22 0.12 0.00 -1.03 0.00 0.00 54.13 51.98 1iyy s LEU 62 Cb -0.15 -0.92 0.45 0.00 0.03 0.00 0.00 46.19 45.60 1iyy s LEU 62 CO 0.01 -0.26 1.06 -0.24 0.23 0.00 0.00 176.35 177.15 1iyy n SER 63 N -0.78 3.25 -0.53 2.29 2.88 -1.26 -4.75 113.62 114.72 1iyy n SER 63 Ca -0.05 -3.20 0.03 0.00 -1.33 0.00 0.00 58.87 54.32 1iyy n SER 63 Cb 0.64 -0.47 0.05 0.00 -0.75 0.00 0.00 64.21 63.67 1iyy n SER 63 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 1iyy n SER 64 N -0.36 0.76 -3.77 -3.46 2.88 -1.26 -4.99 113.62 103.42 1iyy n SER 64 Ca 0.26 -2.35 -0.26 0.00 -1.33 0.00 0.00 58.87 55.19 1iyy n SER 64 Cb 0.76 -0.28 0.04 0.00 -0.75 0.00 0.00 64.21 63.98 1iyy n SER 64 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1iyy n GLY 65 N -0.33 -0.42 3.04 0.46 0.00 -1.26 -4.97 105.19 101.71 1iyy n GLY 65 Ca 0.05 0.17 -0.11 0.00 0.00 0.00 0.00 46.02 46.14 1iyy n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1iyy s ASP 66 N -3.75 0.23 0.57 1.61 1.11 -1.26 -5.14 116.67 110.04 1iyy s ASP 66 Ca 0.38 0.54 -0.20 0.00 0.18 0.00 0.00 52.55 53.45 1iyy s ASP 66 Cb -0.19 0.99 -0.06 0.00 1.07 0.00 0.00 42.92 44.73 1iyy s ASP 66 CO 0.81 -0.26 0.96 0.52 1.18 0.00 0.00 175.17 178.37 1iyy n VAL 67 N 5.36 3.38 -1.27 -1.27 0.31 -1.26 -4.85 118.33 118.73 1iyy n VAL 67 Ca -0.06 -0.50 -0.35 0.00 -0.01 0.00 0.00 64.34 63.42 1iyy n VAL 67 Cb 0.50 -1.14 0.10 0.00 -0.91 0.00 0.00 33.84 32.38 1iyy n VAL 67 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1iyy n TYR 68 N -1.48 0.67 0.08 3.52 9.36 -1.26 -4.88 117.16 123.16 1iyy n TYR 68 Ca 0.13 0.39 0.00 0.00 3.32 0.00 0.00 57.90 61.73 1iyy n TYR 68 Cb 0.46 -2.07 0.00 0.00 -0.63 0.00 0.00 39.34 37.10 1iyy n TYR 68 CO 0.00 0.00 0.00 0.45 0.22 0.00 0.00 176.86 177.53 1iyy n SER 69 N -2.00 -1.35 -2.72 2.98 2.88 -1.26 -4.50 113.62 107.65 1iyy n SER 69 Ca 0.13 0.30 -0.04 0.00 -1.33 0.00 0.00 58.87 57.93 1iyy n SER 69 Cb 0.50 1.57 0.02 0.00 -0.75 0.00 0.00 64.21 65.55 1iyy n SER 69 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1iyy n GLY 70 N -1.30 -0.99 0.00 0.46 0.00 -1.26 -4.28 105.19 97.81 1iyy n GLY 70 Ca 0.00 0.77 0.00 0.00 0.00 0.00 0.00 46.02 46.79 1iyy n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1iyy n GLY 71 N 2.74 3.58 3.93 -0.02 0.00 -1.26 -5.03 105.19 109.13 1iyy n GLY 71 Ca 0.15 -0.28 -0.39 0.00 0.00 0.00 0.00 46.02 45.49 1iyy n GLY 71 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1iyy n SER 72 N 0.00 -4.60 -0.03 1.61 7.64 -1.26 -4.88 113.62 112.10 1iyy n SER 72 Ca 0.00 -1.17 -0.16 0.00 1.01 0.00 0.00 58.87 58.56 1iyy n SER 72 Cb 0.00 -2.13 -0.13 0.00 -1.01 0.00 0.00 64.21 60.94 1iyy n SER 72 CO 0.00 0.00 0.00 1.55 -3.01 0.00 0.00 175.04 173.58 1iyy h PRO 73 N -2.08 0.11 0.00 1.43 0.13 -1.95 -3.46 132.00 126.16 1iyy h PRO 73 Ca -0.68 -0.16 0.00 0.00 -0.87 0.00 0.00 66.00 64.29 1iyy h PRO 73 Cb 1.39 0.06 0.00 0.00 0.13 0.00 0.00 31.00 32.57 1iyy h PRO 73 CO 0.48 1.03 0.00 0.41 -0.23 0.00 0.00 178.00 179.69 1iyy n GLY 74 N 1.48 0.92 5.24 1.56 0.00 -1.26 -4.67 105.19 108.46 1iyy n GLY 74 Ca -0.11 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.13 1iyy n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iyy n ALA 75 N -3.00 0.00 -2.34 4.61 0.00 -1.19 -4.61 120.51 113.98 1iyy n ALA 75 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.13 1iyy n ALA 75 Cb 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.29 1iyy n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1iyy s ASP 76 N -4.00 3.21 -0.17 0.00 1.01 -1.26 -1.01 116.67 114.45 1iyy s ASP 76 Ca 0.00 -0.42 -0.12 0.00 0.71 0.00 0.00 52.55 52.72 1iyy s ASP 76 Cb 0.00 -0.43 0.05 0.00 1.01 0.00 0.00 42.92 43.56 1iyy s ASP 76 CO 0.00 0.32 0.43 -0.13 0.21 0.00 0.00 175.17 176.01 1iyy s ARG 77 N -0.63 0.45 -0.06 8.23 0.52 -0.42 -3.36 118.95 123.69 1iyy s ARG 77 Ca 0.10 0.73 0.03 0.00 -0.52 0.00 0.00 55.73 56.07 1iyy s ARG 77 Cb -0.10 0.10 -0.02 0.00 0.52 0.00 0.00 34.95 35.44 1iyy s ARG 77 CO -0.01 -0.12 -0.15 0.54 0.02 0.00 0.00 175.30 175.59 1iyy s VAL 78 N 0.92 3.02 0.37 3.52 0.11 -0.74 0.23 120.40 127.83 1iyy s VAL 78 Ca -0.06 -0.73 0.07 0.00 -2.93 0.00 0.00 61.98 58.34 1iyy s VAL 78 Cb -0.06 -2.19 -0.02 0.00 -1.53 0.00 0.00 36.38 32.59 1iyy s VAL 78 CO -0.07 0.58 0.39 -0.69 -3.33 0.00 0.00 175.10 171.98 1iyy s VAL 79 N -0.62 3.25 0.08 2.04 1.01 -0.80 -3.20 120.40 122.16 1iyy s VAL 79 Ca 0.09 -1.25 -0.05 0.00 0.00 0.00 0.00 61.98 60.77 1iyy s VAL 79 Cb -0.11 -3.13 0.02 0.00 0.00 0.00 0.00 36.38 33.16 1iyy s VAL 79 CO 0.01 -0.09 0.26 2.22 0.00 0.00 0.00 175.10 177.50 1iyy n PHE 80 N -1.54 -1.12 0.00 5.22 -1.74 -0.96 -1.52 117.46 115.81 1iyy n PHE 80 Ca 0.02 -0.45 0.00 0.00 -0.56 0.00 0.00 57.45 56.45 1iyy n PHE 80 Cb 0.60 0.22 0.00 0.00 1.52 0.00 0.00 39.48 41.82 1iyy n PHE 80 CO 0.00 0.00 0.00 -1.71 -0.56 0.00 0.00 176.76 174.49 1iyy n ASN 81 N -0.98 1.25 0.00 5.98 5.15 -1.26 -0.23 115.26 125.17 1iyy n ASN 81 Ca -0.02 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.96 1iyy n ASN 81 Cb 0.17 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.42 1iyy n ASN 81 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82 1iyy n GLU 82 N -2.76 0.00 -1.14 1.20 0.28 -1.26 -4.80 120.64 112.17 1iyy n GLU 82 Ca 0.00 0.00 -0.16 0.00 -0.16 0.00 0.00 57.16 56.84 1iyy n GLU 82 Cb 0.45 0.00 0.24 0.00 1.43 0.00 0.00 31.44 33.55 1iyy n GLU 82 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 1iyy n ASN 83 N 0.00 4.21 -2.15 -1.84 3.02 -1.26 -4.86 115.26 112.37 1iyy n ASN 83 Ca 0.00 -3.45 -0.07 0.00 -0.03 0.00 0.00 54.58 51.03 1iyy n ASN 83 Cb 0.00 -0.80 -0.01 0.00 -0.61 0.00 0.00 39.78 38.36 1iyy n ASN 83 CO 0.00 0.00 0.00 -0.46 -2.62 0.00 0.00 177.26 174.18 1iyy n ASN 84 N -0.72 -2.34 -0.08 6.41 6.94 -1.26 -4.71 115.26 119.50 1iyy n ASN 84 Ca 0.51 0.29 0.18 0.00 -0.02 0.00 0.00 54.58 55.55 1iyy n ASN 84 Cb 1.55 -2.14 0.60 0.00 -2.36 0.00 0.00 39.78 37.42 1iyy n ASN 84 CO 0.00 0.00 0.00 1.56 -1.03 0.00 0.00 177.26 177.79 1iyy h GLN 85 N 0.00 0.20 -1.74 -3.83 4.20 -1.94 -3.47 115.11 108.53 1iyy h GLN 85 Ca -0.15 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.55 1iyy h GLN 85 Cb 0.95 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.68 1iyy h GLN 85 CO 0.19 0.13 0.00 -0.11 -0.67 0.00 0.00 178.83 178.37 1iyy n LEU 86 N -4.43 -1.41 0.07 1.46 -0.00 -1.26 -4.99 117.00 106.45 1iyy n LEU 86 Ca 0.12 0.00 -0.21 0.00 -0.00 0.00 0.00 56.01 55.91 1iyy n LEU 86 Cb 0.56 -0.70 -0.15 0.00 -0.00 0.00 0.00 43.42 43.13 1iyy n LEU 86 CO 0.35 0.00 -0.06 0.00 -0.00 0.00 0.00 177.39 177.68 1iyy h ALA 87 N 0.00 -0.09 0.00 1.96 0.00 -1.59 -3.45 119.26 116.09 1iyy h ALA 87 Ca 0.00 -0.76 0.00 0.00 0.00 0.00 0.00 54.91 54.15 1iyy h ALA 87 Cb 0.00 0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1iyy h ALA 87 CO 0.00 0.48 0.00 0.41 0.00 0.00 0.00 179.25 180.14 1iyy n GLY 88 N 1.69 3.44 3.37 0.00 0.00 -1.25 -4.78 105.19 107.65 1iyy n GLY 88 Ca -0.15 -0.97 -0.46 0.00 0.00 0.00 0.00 46.02 44.44 1iyy n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1iyy s VAL 89 N -2.00 5.22 0.90 1.61 1.01 -1.26 -1.90 120.40 123.99 1iyy s VAL 89 Ca 0.00 -1.93 -0.14 0.00 0.00 0.00 0.00 61.98 59.91 1iyy s VAL 89 Cb 0.00 -4.55 0.15 0.00 0.00 0.00 0.00 36.38 31.98 1iyy s VAL 89 CO 0.00 -1.16 1.23 0.27 0.00 0.00 0.00 175.10 175.44 1iyy s ILE 90 N 1.34 1.98 0.03 2.22 -4.36 0.14 -2.21 121.20 120.33 1iyy s ILE 90 Ca 0.20 0.00 0.04 0.00 -0.26 0.00 0.00 60.65 60.62 1iyy s ILE 90 Cb -0.12 -2.94 -0.02 0.00 1.25 0.00 0.00 42.46 40.62 1iyy s ILE 90 CO -0.06 0.00 -0.11 0.28 0.24 0.00 0.00 174.94 175.29 1iyy s THR 91 N -3.64 0.88 -1.22 8.37 -1.32 -0.96 -1.30 115.64 116.45 1iyy s THR 91 Ca 0.68 -0.92 -0.05 0.00 -1.21 0.00 0.00 61.69 60.19 1iyy s THR 91 Cb -0.08 -0.83 0.19 0.00 -1.51 0.00 0.00 72.50 70.27 1iyy s THR 91 CO 0.52 -0.08 2.08 1.41 -2.21 0.00 0.00 174.62 176.34 1iyy n HIS 92 N 1.93 2.65 0.00 9.09 8.25 -0.18 -3.19 115.22 133.77 1iyy n HIS 92 Ca -0.18 -2.73 0.00 0.00 -0.26 0.00 0.00 57.72 54.55 1iyy n HIS 92 Cb 0.55 -1.64 0.00 0.00 1.12 0.00 0.00 29.99 30.02 1iyy n HIS 92 CO 0.00 0.00 0.00 -2.37 0.64 0.00 0.00 176.34 174.61 1iyy n THR 93 N 1.53 0.00 -1.97 1.59 5.66 -0.50 -3.16 114.28 117.43 1iyy n THR 93 Ca 0.51 0.00 0.05 0.00 -3.05 0.00 0.00 64.05 61.56 1iyy n THR 93 Cb 0.28 0.00 0.09 0.00 -1.55 0.00 0.00 70.33 69.15 1iyy n THR 93 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1iyy n GLY 94 N 0.00 2.67 3.13 1.09 0.00 -1.09 -4.83 105.19 106.15 1iyy n GLY 94 Ca 0.00 -0.89 0.01 0.00 0.00 0.00 0.00 46.02 45.14 1iyy n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iyy s ALA 95 N -1.34 -2.23 -1.15 4.61 0.00 -1.20 -4.83 121.76 115.61 1iyy s ALA 95 Ca 0.30 0.72 -0.13 0.00 0.00 0.00 0.00 51.96 52.85 1iyy s ALA 95 Cb 0.31 -2.53 0.02 0.00 0.00 0.00 0.00 23.12 20.91 1iyy s ALA 95 CO -0.09 -1.93 0.24 0.43 0.00 0.00 0.00 175.76 174.41 1iyy n SER 96 N 5.14 -1.00 0.00 0.00 7.64 -1.26 -2.85 113.62 121.29 1iyy n SER 96 Ca 0.06 -1.06 0.00 0.00 1.01 0.00 0.00 58.87 58.88 1iyy n SER 96 Cb 0.54 -1.29 0.00 0.00 -1.01 0.00 0.00 64.21 62.45 1iyy n SER 96 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1iyy n GLY 97 N -2.13 2.01 1.91 0.23 0.00 -1.26 -4.85 105.19 101.10 1iyy n GLY 97 Ca -0.19 -0.70 0.00 0.00 0.00 0.00 0.00 46.02 45.13 1iyy n GLY 97 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1iyy n ASN 98 N 0.00 -0.00 -0.18 1.61 0.23 -1.13 -3.85 115.26 111.93 1iyy n ASN 98 Ca 0.00 0.02 0.00 0.00 -0.53 0.00 0.00 54.58 54.07 1iyy n ASN 98 Cb 0.00 0.02 0.00 0.00 -2.08 0.00 0.00 39.78 37.72 1iyy n ASN 98 CO 0.00 0.00 0.00 -3.20 -0.93 0.00 0.00 177.26 173.13 1iyy n ASN 99 N -2.55 -1.28 -3.86 0.53 5.15 -1.26 -1.42 115.26 110.58 1iyy n ASN 99 Ca 0.00 0.00 -0.28 0.00 -0.60 0.00 0.00 54.58 53.70 1iyy n ASN 99 Cb 0.00 0.00 -0.16 0.00 -0.53 0.00 0.00 39.78 39.09 1iyy n ASN 99 CO 0.00 0.00 0.00 -0.36 1.40 0.00 0.00 177.26 178.30 1iyy s PHE 100 N 0.00 1.56 -0.07 1.20 0.40 -1.24 -3.26 117.98 116.58 1iyy s PHE 100 Ca 0.00 -1.01 0.01 0.00 -0.60 0.00 0.00 56.93 55.34 1iyy s PHE 100 Cb 0.00 -1.25 0.02 0.00 0.51 0.00 0.00 43.02 42.30 1iyy s PHE 100 CO 0.00 -0.60 -0.09 0.14 0.70 0.00 0.00 175.22 175.37 1iyy s VAL 101 N 1.68 0.97 -0.66 -0.44 -7.23 -1.19 -4.74 120.40 108.78 1iyy s VAL 101 Ca 0.01 -0.35 -0.37 0.00 -1.81 0.00 0.00 61.98 59.46 1iyy s VAL 101 Cb -0.15 -0.92 -0.18 0.00 0.56 0.00 0.00 36.38 35.68 1iyy s VAL 101 CO -0.07 0.33 2.37 -0.62 -0.31 0.00 0.00 175.10 176.79 1iyy n GLU 102 N 4.08 0.23 -2.07 4.82 1.02 -1.26 -2.27 120.64 125.19 1iyy n GLU 102 Ca -0.21 0.04 -0.42 0.00 -0.02 0.00 0.00 57.16 56.55 1iyy n GLU 102 Cb 0.51 -1.77 -0.03 0.00 -0.02 0.00 0.00 31.44 30.13 1iyy n GLU 102 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31