#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rck s ALA 3 N 0.00 3.68 0.04 -0.43 0.00 -1.26 -4.55 121.76 119.23 1rck s ALA 3 Ca 0.00 1.49 0.04 0.00 0.00 0.00 0.00 51.96 53.49 1rck s ALA 3 Cb 0.00 -3.61 -0.04 0.00 0.00 0.00 0.00 23.12 19.48 1rck s ALA 3 CO 0.00 -0.91 -0.07 0.95 0.00 0.00 0.00 175.76 175.73 1rck s THR 4 N -0.21 3.58 -0.12 0.00 -4.23 -0.92 -4.22 115.64 109.53 1rck s THR 4 Ca 0.60 -0.93 -0.04 0.00 -1.18 0.00 0.00 61.69 60.14 1rck s THR 4 Cb -0.45 -2.60 0.06 0.00 1.34 0.00 0.00 72.50 70.85 1rck s THR 4 CO 0.49 0.30 0.20 -0.89 -0.54 0.00 0.00 174.62 174.18 1rck s THR 5 N -1.08 -0.32 -0.27 3.99 2.01 -1.26 -1.03 115.64 117.69 1rck s THR 5 Ca 0.19 0.23 -0.02 0.00 0.31 0.00 0.00 61.69 62.40 1rck s THR 5 Cb -0.11 -0.42 0.09 0.00 0.01 0.00 0.00 72.50 72.06 1rck s THR 5 CO 0.10 0.06 0.08 0.00 -0.69 0.00 0.00 174.62 174.17 1rck n GLY 7 N 4.99 1.84 0.94 0.00 0.00 -1.26 -3.09 105.19 108.61 1rck n GLY 7 Ca -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.89 1rck n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1rck n SER 8 N 3.94 0.00 -4.61 1.61 3.41 -1.26 -5.03 113.62 111.68 1rck n SER 8 Ca 0.00 0.00 -0.48 0.00 -0.26 0.00 0.00 58.87 58.13 1rck n SER 8 Cb 0.00 0.18 -0.05 0.00 -0.26 0.00 0.00 64.21 64.08 1rck n SER 8 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1rck n THR 9 N -1.97 0.44 -4.03 6.66 -1.04 -1.18 -4.98 114.28 108.18 1rck n THR 9 Ca 0.00 -0.20 -0.30 0.00 -2.04 0.00 0.00 64.05 61.50 1rck n THR 9 Cb 0.00 -1.92 -0.06 0.00 -1.82 0.00 0.00 70.33 66.53 1rck n THR 9 CO 0.00 0.00 0.00 0.21 -0.64 0.00 0.00 175.07 174.64 1rck s ASN 10 N 5.61 5.67 -0.08 8.00 2.47 -1.26 -1.66 114.94 133.69 1rck s ASN 10 Ca 0.99 0.03 -0.09 0.00 0.42 0.00 0.00 52.86 54.21 1rck s ASN 10 Cb -0.69 -1.56 0.02 0.00 -1.45 0.00 0.00 41.25 37.58 1rck s ASN 10 CO 0.49 0.17 0.24 -0.31 -3.72 0.00 0.00 177.10 173.97 1rck s TYR 11 N -1.43 -0.25 0.57 0.43 1.51 -0.20 -4.78 117.35 113.20 1rck s TYR 11 Ca 0.30 0.60 -0.18 0.00 -1.01 0.00 0.00 57.07 56.79 1rck s TYR 11 Cb -0.12 0.08 -0.05 0.00 -0.11 0.00 0.00 41.96 41.77 1rck s TYR 11 CO 0.23 -0.15 1.08 -1.12 -1.11 0.00 0.00 175.55 174.48 1rck s SER 12 N -0.02 5.79 0.65 2.29 0.01 -1.26 -2.16 113.70 118.99 1rck s SER 12 Ca -0.01 1.96 0.39 0.00 1.31 0.00 0.00 55.95 59.59 1rck s SER 12 Cb -0.02 -2.55 2.15 0.00 0.21 0.00 0.00 66.02 65.80 1rck s SER 12 CO 0.01 -1.17 2.26 0.00 0.41 0.00 0.00 173.24 174.75 1rck h ALA 13 N 0.81 1.21 -0.22 1.44 0.00 -1.90 0.09 119.26 120.69 1rck h ALA 13 Ca -0.48 -0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.25 1rck h ALA 13 Cb 1.23 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1rck h ALA 13 CO 0.57 -0.08 -0.54 0.77 0.00 0.00 0.00 179.25 179.96 1rck h SER 14 N 0.00 0.86 -0.20 0.00 0.02 -1.91 -2.20 113.55 110.12 1rck h SER 14 Ca 0.01 -0.57 -0.18 0.00 -0.84 0.00 0.00 61.79 60.21 1rck h SER 14 Cb 0.16 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.45 1rck h SER 14 CO -0.00 1.27 -0.59 1.56 -1.14 0.00 0.00 176.83 177.93 1rck h GLN 15 N 0.49 0.75 -0.18 3.45 1.08 -1.36 0.11 115.11 119.46 1rck h GLN 15 Ca -0.01 -0.54 -0.01 0.00 -1.45 0.00 0.00 58.65 56.64 1rck h GLN 15 Cb 1.16 0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 28.67 1rck h GLN 15 CO 0.12 1.16 0.07 0.28 -0.95 0.00 0.00 178.83 179.51 1rck h VAL 16 N 0.48 1.16 -0.34 -0.54 2.07 -1.46 -1.77 116.25 115.85 1rck h VAL 16 Ca -0.02 -0.48 -0.10 0.00 0.82 0.00 0.00 66.70 66.92 1rck h VAL 16 Cb 1.21 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 32.11 1rck h VAL 16 CO 0.13 0.15 -0.20 -0.09 0.02 0.00 0.00 177.57 177.58 1rck h ARG 17 N 0.14 0.64 0.10 1.57 1.12 -1.41 -1.24 114.38 115.29 1rck h ARG 17 Ca 0.06 -0.23 -0.00 0.00 -1.11 0.00 0.00 59.98 58.69 1rck h ARG 17 Cb 0.18 -0.04 0.00 0.00 -0.01 0.00 0.00 29.97 30.09 1rck h ARG 17 CO -0.00 0.79 -0.05 0.00 -3.11 0.00 0.00 179.97 177.60 1rck h ALA 18 N 1.22 -0.13 -0.53 2.80 0.00 -0.51 0.26 119.26 122.37 1rck h ALA 18 Ca 0.09 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 1rck h ALA 18 Cb 0.65 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.47 1rck h ALA 18 CO 0.05 -0.47 0.08 0.00 0.00 0.00 0.00 179.25 178.90 1rck h ALA 19 N 0.55 1.14 -0.49 0.00 0.00 -1.31 -0.70 119.26 118.45 1rck h ALA 19 Ca -0.01 -0.23 -0.09 0.00 0.00 0.00 0.00 54.91 54.57 1rck h ALA 19 Cb 0.28 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1rck h ALA 19 CO 0.02 0.57 -0.04 0.00 0.00 0.00 0.00 179.25 179.80 1rck h ALA 20 N 1.28 0.66 0.00 0.00 0.00 -1.03 -0.34 119.26 119.83 1rck h ALA 20 Ca 0.17 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.77 1rck h ALA 20 Cb 0.37 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1rck h ALA 20 CO 0.01 0.50 0.00 -0.97 0.00 0.00 0.00 179.25 178.79 1rck h ASN 21 N 0.74 0.00 0.00 0.00 -0.73 -0.72 -2.08 115.58 112.79 1rck h ASN 21 Ca 0.13 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.30 1rck h ASN 21 Cb 0.57 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.16 1rck h ASN 21 CO 0.03 0.00 -0.02 0.00 -0.37 0.00 0.00 177.43 177.07 1rck h ALA 22 N 2.06 0.00 -0.86 1.57 0.00 -0.22 -2.78 119.26 119.02 1rck h ALA 22 Ca 0.00 -0.03 0.22 0.00 0.00 0.00 0.00 54.91 55.10 1rck h ALA 22 Cb 0.44 0.02 -0.13 0.00 0.00 0.00 0.00 17.79 18.12 1rck h ALA 22 CO 0.00 0.02 0.25 0.00 0.00 0.00 0.00 179.25 179.52 1rck h ALA 23 N -1.25 1.25 -0.02 0.00 0.00 -1.12 -0.42 119.26 117.69 1rck h ALA 23 Ca 0.00 0.21 -0.00 0.00 0.00 0.00 0.00 54.91 55.12 1rck h ALA 23 Cb 0.02 0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 1rck h ALA 23 CO 0.00 -0.43 0.01 0.00 0.00 0.00 0.00 179.25 178.83 1rck n GLN 25 N -5.04 0.02 -0.00 0.00 0.00 -0.32 -2.84 117.38 109.20 1rck n GLN 25 Ca -0.07 0.27 0.03 0.00 -0.00 0.00 0.00 57.00 57.23 1rck n GLN 25 Cb 0.06 -1.50 -0.04 0.00 0.00 0.00 0.00 30.24 28.76 1rck n GLN 25 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.06 177.72 1rck n TYR 26 N -1.48 0.00 0.08 3.69 4.01 -0.32 -4.28 117.16 118.85 1rck n TYR 26 Ca 0.03 0.00 -0.13 0.00 -0.16 0.00 0.00 57.90 57.64 1rck n TYR 26 Cb 0.15 -0.08 -0.08 0.00 -0.31 0.00 0.00 39.34 39.02 1rck n TYR 26 CO 0.00 0.00 0.00 -0.92 -0.46 0.00 0.00 176.86 175.48 1rck h TYR 27 N 0.00 -0.17 0.00 -0.72 5.03 -0.14 -3.27 116.97 117.70 1rck h TYR 27 Ca 0.00 -0.00 -0.21 0.00 2.58 0.00 0.00 58.73 61.09 1rck h TYR 27 Cb 0.20 0.05 -0.04 0.00 1.55 0.00 0.00 36.73 38.50 1rck h TYR 27 CO 0.00 0.13 -1.57 1.04 -1.32 0.00 0.00 178.16 176.43 1rck n GLN 28 N -5.04 0.63 0.27 1.82 1.13 -1.25 -4.26 117.38 110.68 1rck n GLN 28 Ca -0.09 0.22 0.13 0.00 -1.94 0.00 0.00 57.00 55.33 1rck n GLN 28 Cb 0.20 -1.78 0.77 0.00 0.11 0.00 0.00 30.24 29.54 1rck n GLN 28 CO 0.00 0.00 0.00 -0.91 -1.44 0.00 0.00 177.06 174.71 1rck h ASN 29 N 0.00 0.00 -4.66 1.08 2.35 -1.75 -3.47 115.58 109.14 1rck h ASN 29 Ca -0.22 0.00 -0.27 0.00 -0.55 0.00 0.00 56.30 55.26 1rck h ASN 29 Cb 1.73 0.00 0.12 0.00 0.05 0.00 0.00 38.32 40.22 1rck h ASN 29 CO 0.05 0.09 -0.54 -0.67 -1.65 0.00 0.00 177.43 174.71 1rck n ASP 30 N -3.70 -3.47 -3.57 5.81 2.03 -1.23 -5.02 116.55 107.39 1rck n ASP 30 Ca -0.02 -0.43 -0.11 0.00 0.52 0.00 0.00 54.79 54.75 1rck n ASP 30 Cb 0.20 -3.91 -0.05 0.00 -0.72 0.00 0.00 41.12 36.64 1rck n ASP 30 CO 0.00 0.00 0.00 1.51 -1.92 0.00 0.00 177.20 176.79 1rck s ASP 31 N -3.67 -0.39 -1.64 1.67 1.47 -1.26 -4.98 116.67 107.87 1rck s ASP 31 Ca 0.19 0.39 -0.17 0.00 1.18 0.00 0.00 52.55 54.14 1rck s ASP 31 Cb -0.09 0.33 0.15 0.00 -0.34 0.00 0.00 42.92 42.97 1rck s ASP 31 CO 0.54 -0.39 0.78 0.35 0.68 0.00 0.00 175.17 177.14 1rck n THR 32 N 0.64 -1.09 -3.06 2.11 -2.24 -1.26 -4.68 114.28 104.70 1rck n THR 32 Ca -0.11 0.00 -0.45 0.00 -2.27 0.00 0.00 64.05 61.22 1rck n THR 32 Cb 0.58 -1.78 -0.02 0.00 -2.10 0.00 0.00 70.33 67.01 1rck n THR 32 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1rck s ALA 33 N -3.23 3.67 0.00 6.98 0.00 -1.26 -4.87 121.76 123.05 1rck s ALA 33 Ca 0.71 -3.01 0.00 0.00 0.00 0.00 0.00 51.96 49.66 1rck s ALA 33 Cb -0.38 -3.88 0.00 0.00 0.00 0.00 0.00 23.12 18.86 1rck s ALA 33 CO 0.87 -2.73 0.00 0.41 0.00 0.00 0.00 175.76 174.31 1rck n GLY 34 N 4.85 2.18 0.00 0.00 0.00 -1.24 -4.60 105.19 106.39 1rck n GLY 34 Ca 0.22 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.87 1rck n GLY 34 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1rck n SER 35 N -0.52 0.00 0.00 1.61 3.41 -1.26 -5.06 113.62 111.80 1rck n SER 35 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 1rck n SER 35 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 1rck n SER 35 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1rck n SER 36 N -0.90 0.00 -2.11 4.04 2.88 -1.26 -4.94 113.62 111.33 1rck n SER 36 Ca 0.00 0.00 0.01 0.00 -1.33 0.00 0.00 58.87 57.55 1rck n SER 36 Cb 0.00 0.00 0.04 0.00 -0.75 0.00 0.00 64.21 63.50 1rck n SER 36 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 1rck n THR 37 N 0.00 0.86 -4.16 2.46 -2.24 -1.26 -5.08 114.28 104.85 1rck n THR 37 Ca 0.00 -2.20 -0.16 0.00 -2.27 0.00 0.00 64.05 59.41 1rck n THR 37 Cb 0.00 0.96 -0.12 0.00 -2.10 0.00 0.00 70.33 69.07 1rck n THR 37 CO 0.00 0.00 0.00 -0.31 -0.57 0.00 0.00 175.07 174.19 1rck s TYR 38 N -2.16 0.92 -0.13 4.78 2.02 -1.26 -3.86 117.35 117.66 1rck s TYR 38 Ca 0.32 -0.42 -0.27 0.00 -0.37 0.00 0.00 57.07 56.33 1rck s TYR 38 Cb 0.36 -0.54 -0.01 0.00 -0.40 0.00 0.00 41.96 41.36 1rck s TYR 38 CO -0.09 -0.01 0.91 -1.25 -1.57 0.00 0.00 175.55 173.54 1rck s PRO 39 N -1.40 4.37 0.10 -1.71 0.04 -1.26 -3.59 135.00 131.56 1rck s PRO 39 Ca -0.04 1.20 -0.01 0.00 0.04 0.00 0.00 61.00 62.19 1rck s PRO 39 Cb -0.09 -3.55 -0.04 0.00 0.04 0.00 0.00 34.50 30.86 1rck s PRO 39 CO 0.01 -0.29 0.01 -3.38 0.04 0.00 0.00 177.00 173.39 1rck s HIS 40 N 1.97 0.77 -0.13 0.56 -3.43 -1.25 -4.92 115.29 108.86 1rck s HIS 40 Ca 0.43 -1.14 -0.39 0.00 -0.80 0.00 0.00 55.06 53.17 1rck s HIS 40 Cb -0.18 -0.47 -0.16 0.00 -1.43 0.00 0.00 32.58 30.35 1rck s HIS 40 CO 0.16 -0.42 1.58 2.41 -2.00 0.00 0.00 174.74 176.47 1rck n THR 41 N -0.03 0.19 -3.26 -5.38 -1.04 -1.26 -2.62 114.28 100.87 1rck n THR 41 Ca -0.09 -0.03 -0.30 0.00 -2.04 0.00 0.00 64.05 61.58 1rck n THR 41 Cb 0.62 -1.07 -0.06 0.00 -1.82 0.00 0.00 70.33 68.01 1rck n THR 41 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1rck n TYR 42 N 4.23 3.44 -2.05 -1.42 9.36 -0.96 -4.90 117.16 124.85 1rck n TYR 42 Ca 0.23 -3.81 -0.27 0.00 3.32 0.00 0.00 57.90 57.37 1rck n TYR 42 Cb 0.16 -0.69 -0.06 0.00 -0.63 0.00 0.00 39.34 38.12 1rck n TYR 42 CO 0.00 0.00 0.00 1.21 0.22 0.00 0.00 176.86 178.29 1rck s ASN 43 N -2.46 5.08 -0.02 2.98 3.84 -1.26 -4.85 114.94 118.25 1rck s ASN 43 Ca 0.39 -1.14 0.03 0.00 0.21 0.00 0.00 52.86 52.36 1rck s ASN 43 Cb 0.15 -2.57 -0.00 0.00 -0.55 0.00 0.00 41.25 38.27 1rck s ASN 43 CO -0.01 -2.91 -0.11 0.20 -2.79 0.00 0.00 177.10 171.48 1rck s ASN 44 N 7.32 1.36 -0.09 -4.21 0.01 -1.26 -5.15 114.94 112.91 1rck s ASN 44 Ca 0.69 -0.21 0.03 0.00 -0.71 0.00 0.00 52.86 52.66 1rck s ASN 44 Cb -0.04 -0.29 -0.01 0.00 0.41 0.00 0.00 41.25 41.31 1rck s ASN 44 CO 0.06 0.10 -0.18 -0.47 -1.51 0.00 0.00 177.10 175.10 1rck s TYR 45 N 0.02 2.66 -1.67 2.20 5.04 -1.26 -4.77 117.35 119.56 1rck s TYR 45 Ca -0.01 -0.66 -0.10 0.00 -2.44 0.00 0.00 57.07 53.87 1rck s TYR 45 Cb -0.07 -1.72 0.10 0.00 0.35 0.00 0.00 41.96 40.61 1rck s TYR 45 CO 0.00 -0.18 0.28 -0.85 -1.34 0.00 0.00 175.55 173.46 1rck n GLU 46 N 3.18 -1.07 0.00 4.97 0.28 -1.26 -4.91 120.64 121.83 1rck n GLU 46 Ca -0.18 0.14 0.00 0.00 -0.16 0.00 0.00 57.16 56.96 1rck n GLU 46 Cb 0.52 -4.11 0.00 0.00 1.43 0.00 0.00 31.44 29.28 1rck n GLU 46 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1rck n GLY 47 N -1.94 0.33 3.92 -1.84 0.00 -1.26 -5.04 105.19 99.35 1rck n GLY 47 Ca -0.15 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.58 1rck n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1rck s PHE 48 N -0.07 2.36 -2.00 1.61 0.08 -1.26 -4.98 117.98 113.72 1rck s PHE 48 Ca 0.00 0.55 0.12 0.00 0.12 0.00 0.00 56.93 57.72 1rck s PHE 48 Cb 0.00 -3.75 0.71 0.00 -0.57 0.00 0.00 43.02 39.41 1rck s PHE 48 CO 0.00 -2.14 1.44 -3.47 -0.10 0.00 0.00 175.22 170.95 1rck n ASP 49 N -3.49 0.00 -3.25 1.36 2.03 -1.26 -3.99 116.55 107.94 1rck n ASP 49 Ca 0.11 -1.58 -0.25 0.00 0.52 0.00 0.00 54.79 53.59 1rck n ASP 49 Cb 0.60 0.00 -0.07 0.00 -0.72 0.00 0.00 41.12 40.94 1rck n ASP 49 CO 0.00 0.00 0.00 2.22 -1.92 0.00 0.00 177.20 177.50 1rck n PHE 50 N -0.69 2.36 -0.10 -0.67 -1.74 -1.26 -4.76 117.46 110.60 1rck n PHE 50 Ca 0.09 -3.94 -0.13 0.00 -0.56 0.00 0.00 57.45 52.90 1rck n PHE 50 Cb 0.04 -0.48 -0.04 0.00 1.52 0.00 0.00 39.48 40.53 1rck n PHE 50 CO 0.00 0.00 0.00 -1.00 -0.56 0.00 0.00 176.76 175.20 1rck h PRO 51 N 3.80 0.78 0.00 3.97 0.13 -1.93 -3.47 132.00 135.27 1rck h PRO 51 Ca 0.14 -0.41 0.00 0.00 -0.87 0.00 0.00 66.00 64.87 1rck h PRO 51 Cb 0.72 0.01 0.00 0.00 0.13 0.00 0.00 31.00 31.86 1rck h PRO 51 CO 0.70 1.03 0.00 0.28 -0.23 0.00 0.00 178.00 179.79 1rck n VAL 52 N -4.21 0.00 0.14 1.56 0.31 -1.26 -4.36 118.33 110.52 1rck n VAL 52 Ca -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.30 1rck n VAL 52 Cb 0.49 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.42 1rck n VAL 52 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1rck n ASP 53 N 6.58 -2.59 0.00 4.52 8.00 -1.26 -5.18 116.55 126.62 1rck n ASP 53 Ca 0.00 0.67 0.00 0.00 0.71 0.00 0.00 54.79 56.17 1rck n ASP 53 Cb 0.00 2.57 0.00 0.00 -0.02 0.00 0.00 41.12 43.67 1rck n ASP 53 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1rck n GLY 54 N -1.35 -2.41 3.67 0.44 0.00 -1.26 -4.93 105.19 99.35 1rck n GLY 54 Ca 0.00 -1.61 -0.36 0.00 0.00 0.00 0.00 46.02 44.05 1rck n GLY 54 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1rck n PRO 55 N -0.46 0.78 -3.88 1.61 -0.02 -1.26 -5.00 135.00 126.76 1rck n PRO 55 Ca 0.00 0.32 -0.09 0.00 -2.02 0.00 0.00 63.50 61.72 1rck n PRO 55 Cb 0.00 -2.38 -0.08 0.00 -0.02 0.00 0.00 33.50 31.02 1rck n PRO 55 CO 0.00 0.00 0.00 1.52 1.98 0.00 0.00 175.50 179.00 1rck s TYR 56 N -1.63 0.19 0.20 6.00 1.13 -1.26 -1.84 117.35 120.13 1rck s TYR 56 Ca 0.78 -0.60 0.06 0.00 -1.41 0.00 0.00 57.07 55.89 1rck s TYR 56 Cb -0.36 -0.10 -0.05 0.00 -1.10 0.00 0.00 41.96 40.35 1rck s TYR 56 CO 0.45 -0.51 -0.09 -0.65 -2.51 0.00 0.00 175.55 172.25 1rck s GLN 57 N -3.69 1.26 0.41 -3.49 -1.52 -0.11 -2.26 119.66 110.26 1rck s GLN 57 Ca 0.04 -1.58 -0.07 0.00 -1.95 0.00 0.00 55.36 51.80 1rck s GLN 57 Cb 0.04 -0.84 -0.05 0.00 -0.22 0.00 0.00 33.01 31.94 1rck s GLN 57 CO -0.10 0.07 0.73 -1.21 -0.25 0.00 0.00 175.29 174.53 1rck s GLU 58 N -3.74 3.64 -0.30 2.91 0.41 -1.08 -1.23 118.70 119.32 1rck s GLU 58 Ca 0.22 0.23 -0.04 0.00 -0.41 0.00 0.00 54.97 54.98 1rck s GLU 58 Cb 0.02 -2.44 0.17 0.00 -1.78 0.00 0.00 34.13 30.11 1rck s GLU 58 CO 0.05 -0.06 0.62 0.12 -0.49 0.00 0.00 175.26 175.51 1rck s PHE 59 N -2.48 -1.52 0.14 1.61 5.36 -0.52 -4.05 117.98 116.52 1rck s PHE 59 Ca 0.48 1.86 -0.28 0.00 -0.96 0.00 0.00 56.93 58.03 1rck s PHE 59 Cb -0.10 0.62 -0.07 0.00 -0.34 0.00 0.00 43.02 43.13 1rck s PHE 59 CO 0.37 -0.82 0.86 -1.25 -1.46 0.00 0.00 175.22 172.93 1rck s PRO 60 N 2.87 4.65 0.33 10.12 0.04 -1.26 -0.72 135.00 151.03 1rck s PRO 60 Ca 0.14 1.30 0.03 0.00 0.04 0.00 0.00 61.00 62.50 1rck s PRO 60 Cb -0.14 -3.32 0.03 0.00 0.04 0.00 0.00 34.50 31.10 1rck s PRO 60 CO -0.20 0.39 0.23 1.51 0.04 0.00 0.00 177.00 178.97 1rck n ILE 61 N 2.20 0.00 -3.51 0.56 3.06 -1.00 -4.15 119.36 116.53 1rck n ILE 61 Ca -0.02 -1.32 -0.16 0.00 -2.50 0.00 0.00 62.75 58.75 1rck n ILE 61 Cb 0.49 -0.19 -0.05 0.00 0.54 0.00 0.00 39.64 40.43 1rck n ILE 61 CO 0.00 0.00 0.00 -0.54 -2.50 0.00 0.00 176.55 173.51 1rck s LYS 62 N -3.34 1.06 -1.48 9.51 -0.14 -1.25 -4.74 119.74 119.35 1rck s LYS 62 Ca 0.18 0.11 -0.08 0.00 -1.36 0.00 0.00 55.97 54.82 1rck s LYS 62 Cb -0.01 0.50 -0.00 0.00 -1.68 0.00 0.00 37.83 36.63 1rck s LYS 62 CO 0.11 -0.36 2.72 0.45 -0.76 0.00 0.00 175.35 177.52 1rck n SER 63 N 0.64 8.44 0.01 2.83 2.88 -1.26 -3.48 113.62 123.68 1rck n SER 63 Ca -0.18 -2.82 0.00 0.00 -1.33 0.00 0.00 58.87 54.54 1rck n SER 63 Cb 0.59 -1.47 0.00 0.00 -0.75 0.00 0.00 64.21 62.57 1rck n SER 63 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1rck n GLY 64 N 2.76 -0.54 3.72 0.46 0.00 -1.26 -5.10 105.19 105.23 1rck n GLY 64 Ca 0.72 0.07 0.01 0.00 0.00 0.00 0.00 46.02 46.82 1rck n GLY 64 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1rck s GLY 65 N -2.00 -0.30 -0.14 -0.02 0.00 -1.23 -5.13 107.32 98.50 1rck s GLY 65 Ca 0.00 0.43 -0.29 0.00 0.00 0.00 0.00 44.72 44.86 1rck s GLY 65 CO 0.00 1.19 1.44 0.54 0.00 0.00 0.00 173.10 176.28 1rck s VAL 66 N -2.45 3.96 0.17 1.40 0.11 -1.26 -3.89 120.40 118.44 1rck s VAL 66 Ca 0.17 1.15 0.00 0.00 -2.93 0.00 0.00 61.98 60.37 1rck s VAL 66 Cb 0.03 -3.78 0.00 0.00 -1.53 0.00 0.00 36.38 31.09 1rck s VAL 66 CO -0.02 -0.15 0.00 0.00 -3.33 0.00 0.00 175.10 171.60 1rck n TYR 67 N 7.06 -4.55 -4.29 1.54 9.36 -1.26 -5.06 117.16 119.97 1rck n TYR 67 Ca 0.16 2.74 -0.21 0.00 3.32 0.00 0.00 57.90 63.91 1rck n TYR 67 Cb 0.44 -3.58 -0.11 0.00 -0.63 0.00 0.00 39.34 35.46 1rck n TYR 67 CO 0.00 0.00 0.00 0.95 0.22 0.00 0.00 176.86 178.03 1rck s THR 68 N -0.48 1.60 -1.34 2.97 -4.23 -1.26 -5.07 115.64 107.82 1rck s THR 68 Ca 0.00 -1.77 -0.13 0.00 -1.18 0.00 0.00 61.69 58.61 1rck s THR 68 Cb 0.00 -1.66 0.11 0.00 1.34 0.00 0.00 72.50 72.29 1rck s THR 68 CO 0.00 -0.32 1.95 0.61 -0.54 0.00 0.00 174.62 176.32 1rck n GLY 69 N 0.52 4.24 1.60 3.99 0.00 -1.26 -3.82 105.19 110.46 1rck n GLY 69 Ca -0.15 -1.83 0.00 0.00 0.00 0.00 0.00 46.02 44.04 1rck n GLY 69 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rck n GLY 70 N 3.71 -0.56 2.80 -0.02 0.00 -1.26 -5.12 105.19 104.76 1rck n GLY 70 Ca 0.45 0.04 -0.08 0.00 0.00 0.00 0.00 46.02 46.44 1rck n GLY 70 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1rck n SER 71 N -2.31 -7.76 -0.01 1.61 7.64 -1.25 -4.94 113.62 106.60 1rck n SER 71 Ca 0.00 0.53 -0.11 0.00 1.01 0.00 0.00 58.87 60.30 1rck n SER 71 Cb 0.00 -5.26 -0.05 0.00 -1.01 0.00 0.00 64.21 57.89 1rck n SER 71 CO 0.00 0.00 0.00 -0.65 -3.01 0.00 0.00 175.04 171.38 1rck h PRO 72 N 1.94 -0.43 -0.03 1.43 0.11 -1.93 -3.47 132.00 129.63 1rck h PRO 72 Ca 0.00 0.03 0.00 0.00 0.11 0.00 0.00 66.00 66.14 1rck h PRO 72 Cb 0.95 0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.16 1rck h PRO 72 CO 0.19 -0.28 0.00 0.41 -0.21 0.00 0.00 178.00 178.11 1rck n GLY 73 N -1.43 1.07 1.36 -0.55 0.00 -1.26 -5.01 105.19 99.37 1rck n GLY 73 Ca -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.97 1rck n GLY 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rck n ALA 74 N -0.14 0.75 -2.01 4.61 0.00 -1.26 -4.72 120.51 117.73 1rck n ALA 74 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 53.44 53.01 1rck n ALA 74 Cb 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.44 1rck n ALA 74 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1rck s ASP 75 N -0.70 6.45 -0.11 0.00 -4.77 -1.26 -2.55 116.67 113.73 1rck s ASP 75 Ca 0.00 1.97 -0.05 0.00 -3.30 0.00 0.00 52.55 51.16 1rck s ASP 75 Cb 0.00 -2.53 0.05 0.00 -1.09 0.00 0.00 42.92 39.35 1rck s ASP 75 CO 0.00 -1.14 0.25 -0.13 0.70 0.00 0.00 175.17 174.85 1rck s ARG 76 N 4.48 0.21 0.46 2.11 0.52 -0.51 -2.37 118.95 123.85 1rck s ARG 76 Ca 0.75 0.55 -0.12 0.00 -0.52 0.00 0.00 55.73 56.39 1rck s ARG 76 Cb -0.30 -0.11 -0.07 0.00 0.52 0.00 0.00 34.95 34.99 1rck s ARG 76 CO 0.30 -0.17 0.86 0.14 0.02 0.00 0.00 175.30 176.45 1rck s VAL 77 N 1.33 4.70 -0.06 3.52 -7.23 0.10 -1.82 120.40 120.94 1rck s VAL 77 Ca -0.09 0.81 -0.01 0.00 -1.81 0.00 0.00 61.98 60.89 1rck s VAL 77 Cb -0.10 -3.75 0.03 0.00 0.56 0.00 0.00 36.38 33.12 1rck s VAL 77 CO -0.09 -0.64 -0.00 -0.69 -0.31 0.00 0.00 175.10 173.37 1rck s VAL 78 N -2.54 0.32 0.51 1.32 1.01 -0.28 -1.44 120.40 119.31 1rck s VAL 78 Ca 0.54 0.10 0.07 0.00 0.00 0.00 0.00 61.98 62.70 1rck s VAL 78 Cb -0.10 -0.46 0.03 0.00 0.00 0.00 0.00 36.38 35.85 1rck s VAL 78 CO 0.34 0.23 0.52 0.27 0.00 0.00 0.00 175.10 176.45 1rck s ILE 79 N 1.64 2.18 0.33 2.22 -4.36 -0.37 -1.67 121.20 121.18 1rck s ILE 79 Ca -0.00 -1.27 0.07 0.00 -0.26 0.00 0.00 60.65 59.18 1rck s ILE 79 Cb -0.13 -2.46 -0.01 0.00 1.25 0.00 0.00 42.46 41.11 1rck s ILE 79 CO -0.04 0.00 0.41 0.21 0.24 0.00 0.00 174.94 175.77 1rck s ASN 80 N -4.35 5.78 0.38 4.36 3.84 0.24 -0.94 114.94 124.26 1rck s ASN 80 Ca 0.48 -0.27 0.13 0.00 0.21 0.00 0.00 52.86 53.41 1rck s ASN 80 Cb -0.04 -1.17 0.75 0.00 -0.55 0.00 0.00 41.25 40.24 1rck s ASN 80 CO 0.29 -0.40 1.84 0.00 -2.79 0.00 0.00 177.10 176.04 1rck h THR 81 N 1.01 1.23 0.00 -5.21 1.03 -1.68 -3.35 112.91 105.94 1rck h THR 81 Ca -0.46 -1.22 0.00 0.00 -0.01 0.00 0.00 66.41 64.72 1rck h THR 81 Cb 1.25 1.66 0.00 0.00 -1.07 0.00 0.00 68.15 70.00 1rck h THR 81 CO 0.55 0.35 0.00 -3.20 -0.01 0.00 0.00 175.52 173.20 1rck n ASN 82 N -4.09 0.00 0.00 0.00 2.85 -1.26 -4.90 115.26 107.86 1rck n ASN 82 Ca -0.02 0.36 0.00 0.00 -0.11 0.00 0.00 54.58 54.81 1rck n ASN 82 Cb 0.39 -0.34 0.00 0.00 1.24 0.00 0.00 39.78 41.07 1rck n ASN 82 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1rck s GLU 84 N 0.00 2.74 -0.29 0.00 2.12 -1.26 -4.84 118.70 117.17 1rck s GLU 84 Ca 0.00 0.55 -0.09 0.00 0.36 0.00 0.00 54.97 55.79 1rck s GLU 84 Cb 0.00 -2.00 -0.02 0.00 0.26 0.00 0.00 34.13 32.37 1rck s GLU 84 CO 0.00 -1.13 0.12 -0.47 -0.54 0.00 0.00 175.26 173.24 1rck s TYR 85 N -3.29 3.15 -0.12 5.30 6.14 -1.26 -0.59 117.35 126.68 1rck s TYR 85 Ca 0.58 -0.47 -0.20 0.00 0.64 0.00 0.00 57.07 57.63 1rck s TYR 85 Cb -0.12 -2.31 -0.26 0.00 0.42 0.00 0.00 41.96 39.68 1rck s TYR 85 CO 0.53 -0.40 0.59 0.00 0.64 0.00 0.00 175.55 176.91 1rck h ALA 86 N 8.31 0.11 0.00 3.97 0.00 -1.59 -3.47 119.26 126.60 1rck h ALA 86 Ca -0.35 -0.94 0.00 0.00 0.00 0.00 0.00 54.91 53.62 1rck h ALA 86 Cb 1.16 0.37 0.00 0.00 0.00 0.00 0.00 17.79 19.32 1rck h ALA 86 CO 0.59 0.59 0.00 0.41 0.00 0.00 0.00 179.25 180.84 1rck n GLY 87 N 1.66 -0.55 3.08 0.00 0.00 -0.93 -4.88 105.19 103.57 1rck n GLY 87 Ca -0.22 -0.98 -0.12 0.00 0.00 0.00 0.00 46.02 44.71 1rck n GLY 87 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rck s ALA 88 N -1.00 -0.36 0.14 4.61 0.00 -1.26 -1.12 121.76 122.76 1rck s ALA 88 Ca 0.00 0.15 -0.04 0.00 0.00 0.00 0.00 51.96 52.07 1rck s ALA 88 Cb 0.00 -0.07 -0.03 0.00 0.00 0.00 0.00 23.12 23.02 1rck s ALA 88 CO 0.00 -0.14 0.14 0.96 0.00 0.00 0.00 175.76 176.72 1rck s ILE 89 N -0.67 0.09 -0.10 0.00 -4.36 -0.76 -2.41 121.20 113.00 1rck s ILE 89 Ca -0.08 -1.68 -0.23 0.00 -0.26 0.00 0.00 60.65 58.40 1rck s ILE 89 Cb -0.04 -1.92 0.05 0.00 1.25 0.00 0.00 42.46 41.79 1rck s ILE 89 CO 0.01 -0.43 0.54 0.28 0.24 0.00 0.00 174.94 175.59 1rck s THR 90 N -4.01 0.02 -0.67 8.37 -1.32 -0.71 -1.43 115.64 115.89 1rck s THR 90 Ca 0.20 -0.12 0.26 0.00 -1.21 0.00 0.00 61.69 60.81 1rck s THR 90 Cb 0.06 -0.83 0.29 0.00 -1.51 0.00 0.00 72.50 70.51 1rck s THR 90 CO 0.00 -0.07 1.76 0.45 -2.21 0.00 0.00 174.62 174.55 1rck h HIS 91 N 4.01 0.00 -0.99 9.09 3.86 -1.71 -2.26 115.15 127.15 1rck h HIS 91 Ca -0.28 0.00 0.14 0.00 -1.16 0.00 0.00 60.37 59.07 1rck h HIS 91 Cb 1.16 0.00 -0.15 0.00 1.06 0.00 0.00 27.41 29.48 1rck h HIS 91 CO 0.42 0.00 -0.43 2.41 0.86 0.00 0.00 177.93 181.20 1rck n THR 92 N -2.37 -0.55 -1.33 2.45 -1.04 -1.26 -1.50 114.28 108.67 1rck n THR 92 Ca 0.05 2.34 -0.06 0.00 -2.04 0.00 0.00 64.05 64.34 1rck n THR 92 Cb 0.43 -3.04 0.21 0.00 -1.82 0.00 0.00 70.33 66.10 1rck n THR 92 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1rck n GLY 93 N -1.42 4.65 4.02 3.41 0.00 -1.26 -5.02 105.19 109.58 1rck n GLY 93 Ca 0.08 -1.17 -0.20 0.00 0.00 0.00 0.00 46.02 44.74 1rck n GLY 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rck s ALA 94 N -3.19 4.54 0.02 4.61 0.00 -0.56 -4.88 121.76 122.31 1rck s ALA 94 Ca 0.47 -2.01 -0.23 0.00 0.00 0.00 0.00 51.96 50.19 1rck s ALA 94 Cb 0.41 -1.57 -0.16 0.00 0.00 0.00 0.00 23.12 21.80 1rck s ALA 94 CO 0.04 -0.86 1.38 0.66 0.00 0.00 0.00 175.76 176.98 1rck h SER 95 N 0.15 0.16 0.00 0.00 4.64 -1.85 -3.49 113.55 113.17 1rck h SER 95 Ca -0.32 -0.40 0.00 0.00 -0.47 0.00 0.00 61.79 60.60 1rck h SER 95 Cb 1.28 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.33 1rck h SER 95 CO 0.41 0.53 0.00 0.61 -0.87 0.00 0.00 176.83 177.51 1rck n GLY 96 N -0.03 -1.97 2.02 -0.77 0.00 -1.26 -4.95 105.19 98.23 1rck n GLY 96 Ca -0.07 0.66 -0.18 0.00 0.00 0.00 0.00 46.02 46.43 1rck n GLY 96 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1rck n ASN 97 N 0.00 3.68 -4.05 1.61 5.15 -1.26 -4.94 115.26 115.45 1rck n ASN 97 Ca 0.00 -3.59 -0.24 0.00 -0.60 0.00 0.00 54.58 50.16 1rck n ASN 97 Cb 0.00 -0.79 -0.08 0.00 -0.53 0.00 0.00 39.78 38.37 1rck n ASN 97 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 1rck s ASN 98 N -1.47 2.44 0.26 1.20 0.01 -1.26 -5.18 114.94 110.92 1rck s ASN 98 Ca 0.55 -1.64 0.06 0.00 -0.71 0.00 0.00 52.86 51.11 1rck s ASN 98 Cb 0.46 0.45 -0.05 0.00 0.41 0.00 0.00 41.25 42.52 1rck s ASN 98 CO 0.09 -0.92 -0.05 -0.36 -1.51 0.00 0.00 177.10 174.36 1rck s PHE 99 N -3.31 1.81 0.10 2.20 0.08 -1.26 -4.45 117.98 113.14 1rck s PHE 99 Ca 0.28 -0.75 0.03 0.00 0.12 0.00 0.00 56.93 56.61 1rck s PHE 99 Cb 0.03 -1.02 -0.04 0.00 -0.57 0.00 0.00 43.02 41.43 1rck s PHE 99 CO 0.16 0.19 -0.09 0.14 -0.10 0.00 0.00 175.22 175.52 1rck s VAL 100 N -3.13 0.86 0.29 -0.44 -7.23 -0.85 -4.90 120.40 105.00 1rck s VAL 100 Ca 0.28 -1.68 -0.28 0.00 -1.81 0.00 0.00 61.98 58.49 1rck s VAL 100 Cb 0.04 -1.40 -0.09 0.00 0.56 0.00 0.00 36.38 35.49 1rck s VAL 100 CO 0.10 -0.63 0.97 -0.83 -0.31 0.00 0.00 175.10 174.41 1rck s GLY 101 N -2.55 2.95 0.66 2.32 0.00 -1.26 -1.74 107.32 107.69 1rck s GLY 101 Ca 0.06 0.63 0.05 0.00 0.00 0.00 0.00 44.72 45.46 1rck s GLY 101 CO -0.01 1.14 0.91 0.00 0.00 0.00 0.00 173.10 175.13 1rck s SER 103 N -4.73 6.84 -0.76 0.00 0.15 -0.37 -3.47 113.70 111.37 1rck s SER 103 Ca 0.65 2.53 -0.02 0.00 0.70 0.00 0.00 55.95 59.81 1rck s SER 103 Cb -0.05 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.62 1rck s SER 103 CO 0.42 -0.47 0.64 0.61 1.20 0.00 0.00 173.24 175.64 1rck n GLY 104 N 0.87 -0.02 2.72 9.45 0.00 -1.26 -4.23 105.19 112.72 1rck n GLY 104 Ca 0.00 -0.12 -0.30 0.00 0.00 0.00 0.00 46.02 45.60 1rck n GLY 104 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1rck s THR 105 N -3.21 1.02 0.00 2.61 2.01 -1.23 -4.79 115.64 112.05 1rck s THR 105 Ca 0.11 -1.79 0.00 0.00 0.31 0.00 0.00 61.69 60.32 1rck s THR 105 Cb -0.05 -1.75 0.00 0.00 0.01 0.00 0.00 72.50 70.71 1rck s THR 105 CO 0.44 -0.76 0.00 -3.20 -0.69 0.00 0.00 174.62 170.41