#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rck n ALA 3 N 0.00 -3.52 -2.62 -1.46 0.00 -1.26 -4.98 120.51 106.67 1rck n ALA 3 Ca 0.00 1.53 -0.38 0.00 0.00 0.00 0.00 53.44 54.60 1rck n ALA 3 Cb 0.00 -2.99 -0.10 0.00 0.00 0.00 0.00 19.45 16.35 1rck n ALA 3 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1rck s THR 4 N -0.69 5.32 -0.24 0.00 2.01 -0.87 -4.95 115.64 116.22 1rck s THR 4 Ca -0.17 0.20 0.02 0.00 0.31 0.00 0.00 61.69 62.05 1rck s THR 4 Cb 0.01 -3.53 0.06 0.00 0.01 0.00 0.00 72.50 69.04 1rck s THR 4 CO 0.61 0.28 -0.09 -0.89 -0.69 0.00 0.00 174.62 173.83 1rck s THR 5 N 1.54 1.86 -1.06 -0.82 2.01 -1.26 -0.61 115.64 117.30 1rck s THR 5 Ca 0.08 -1.36 -0.10 0.00 0.31 0.00 0.00 61.69 60.62 1rck s THR 5 Cb -0.15 -2.00 0.27 0.00 0.01 0.00 0.00 72.50 70.62 1rck s THR 5 CO 0.09 0.01 1.05 0.00 -0.69 0.00 0.00 174.62 175.08 1rck n GLY 7 N 2.91 1.49 0.09 0.00 0.00 -1.26 -2.38 105.19 106.04 1rck n GLY 7 Ca 0.22 0.19 -0.12 0.00 0.00 0.00 0.00 46.02 46.31 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 6.23 1.91 -4.57 1.61 3.41 -1.26 -4.90 113.62 116.05 1rck n SER 8 Ca 0.00 -0.07 -0.41 0.00 -0.26 0.00 0.00 58.87 58.13 1rck n SER 8 Cb 0.00 0.12 -0.03 0.00 -0.26 0.00 0.00 64.21 64.05 1rck n SER 8 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1rck s THR 9 N -2.40 3.62 0.43 6.66 2.01 -1.00 -4.99 115.64 119.97 1rck s THR 9 Ca -0.20 0.49 -0.15 0.00 0.31 0.00 0.00 61.69 62.14 1rck s THR 9 Cb 0.06 -4.25 -0.08 0.00 0.01 0.00 0.00 72.50 68.24 1rck s THR 9 CO 0.54 -1.07 0.86 0.20 -0.69 0.00 0.00 174.62 174.47 1rck s ASN 10 N 5.60 6.67 -0.11 3.53 0.01 -1.26 -1.58 114.94 127.80 1rck s ASN 10 Ca 0.58 1.40 -0.09 0.00 -0.71 0.00 0.00 52.86 54.04 1rck s ASN 10 Cb -0.12 -2.43 0.03 0.00 0.41 0.00 0.00 41.25 39.14 1rck s ASN 10 CO 0.24 -0.42 0.29 -0.31 -1.51 0.00 0.00 177.10 175.40 1rck s TYR 11 N -2.35 -0.34 0.46 2.20 2.02 0.22 -4.95 117.35 114.62 1rck s TYR 11 Ca 0.56 0.82 -0.20 0.00 -0.37 0.00 0.00 57.07 57.88 1rck s TYR 11 Cb -0.10 0.11 -0.10 0.00 -0.40 0.00 0.00 41.96 41.47 1rck s TYR 11 CO 0.25 -0.18 0.98 -1.12 -1.57 0.00 0.00 175.55 173.92 1rck s SER 12 N 0.42 6.69 0.50 2.29 0.01 -1.26 -2.05 113.70 120.30 1rck s SER 12 Ca -0.02 1.76 0.32 0.00 1.31 0.00 0.00 55.95 59.32 1rck s SER 12 Cb -0.04 -2.54 1.74 0.00 0.21 0.00 0.00 66.02 65.39 1rck s SER 12 CO -0.02 -0.54 1.98 0.00 0.41 0.00 0.00 173.24 175.07 1rck h ALA 13 N 1.68 1.04 -0.04 1.44 0.00 -1.94 -0.59 119.26 120.85 1rck h ALA 13 Ca -0.49 0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.30 1rck h ALA 13 Cb 1.19 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.99 1rck h ALA 13 CO 0.60 -0.04 -0.45 1.03 0.00 0.00 0.00 179.25 180.39 1rck h SER 14 N 0.00 0.47 -0.29 0.00 0.87 -1.98 -2.29 113.55 110.33 1rck h SER 14 Ca 0.00 -0.70 -0.09 0.00 -1.23 0.00 0.00 61.79 59.77 1rck h SER 14 Cb 0.09 -0.14 -0.01 0.00 -0.44 0.00 0.00 62.40 61.90 1rck h SER 14 CO 0.00 1.10 -0.17 1.56 -0.53 0.00 0.00 176.83 178.80 1rck h GLN 15 N -0.12 0.62 0.21 2.24 4.20 -1.51 -0.11 115.11 120.64 1rck h GLN 15 Ca -0.04 -0.28 0.01 0.00 0.06 0.00 0.00 58.65 58.39 1rck h GLN 15 Cb 1.14 -0.01 -0.02 0.00 0.30 0.00 0.00 27.48 28.88 1rck h GLN 15 CO 0.09 0.87 -0.25 0.28 -0.67 0.00 0.00 178.83 179.15 1rck h VAL 16 N 0.36 0.47 -0.35 -0.54 2.07 -1.45 -0.81 116.25 116.00 1rck h VAL 16 Ca 0.06 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.49 1rck h VAL 16 Cb 0.70 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 30.93 1rck h VAL 16 CO 0.05 0.00 -0.13 -0.09 0.02 0.00 0.00 177.57 177.42 1rck h ARG 17 N -0.50 0.71 -0.05 1.57 1.12 -1.43 -2.03 114.38 113.77 1rck h ARG 17 Ca 0.00 -0.29 -0.00 0.00 -1.11 0.00 0.00 59.98 58.58 1rck h ARG 17 Cb 0.48 -0.03 -0.00 0.00 -0.01 0.00 0.00 29.97 30.41 1rck h ARG 17 CO -0.08 0.89 0.03 0.00 -3.11 0.00 0.00 179.97 177.70 1rck h ALA 18 N 0.80 0.06 -0.27 2.80 0.00 -0.94 0.79 119.26 122.50 1rck h ALA 18 Ca 0.08 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.00 1rck h ALA 18 Cb 0.65 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.41 1rck h ALA 18 CO 0.04 -0.42 0.19 0.00 0.00 0.00 0.00 179.25 179.06 1rck h ALA 19 N 0.98 1.98 0.22 0.00 0.00 -1.14 -2.11 119.26 119.18 1rck h ALA 19 Ca 0.02 -0.01 -0.32 0.00 0.00 0.00 0.00 54.91 54.59 1rck h ALA 19 Cb 0.03 -0.06 0.03 0.00 0.00 0.00 0.00 17.79 17.79 1rck h ALA 19 CO -0.00 -0.02 -1.44 0.00 0.00 0.00 0.00 179.25 177.79 1rck h ALA 20 N 1.85 -0.06 0.00 0.00 0.00 -0.70 -1.73 119.26 118.61 1rck h ALA 20 Ca 0.12 -0.89 -0.01 0.00 0.00 0.00 0.00 54.91 54.12 1rck h ALA 20 Cb 0.18 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.12 1rck h ALA 20 CO -0.02 0.80 -0.07 -0.91 0.00 0.00 0.00 179.25 179.05 1rck h ASN 21 N 0.12 0.00 0.02 0.00 4.21 -0.52 -0.60 115.58 118.82 1rck h ASN 21 Ca -0.23 0.00 -0.00 0.00 1.21 0.00 0.00 56.30 57.28 1rck h ASN 21 Cb 2.11 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 39.31 1rck h ASN 21 CO 0.25 0.07 -0.01 0.00 -1.29 0.00 0.00 177.43 176.45 1rck h ALA 22 N 1.93 -0.03 -0.88 -0.83 0.00 -1.37 -2.85 119.26 115.23 1rck h ALA 22 Ca -0.00 -0.25 0.23 0.00 0.00 0.00 0.00 54.91 54.89 1rck h ALA 22 Cb 0.39 0.01 -0.13 0.00 0.00 0.00 0.00 17.79 18.06 1rck h ALA 22 CO 0.01 -0.04 0.31 0.00 0.00 0.00 0.00 179.25 179.53 1rck h ALA 23 N -0.48 1.34 -0.11 0.00 0.00 -1.04 -1.48 119.26 117.50 1rck h ALA 23 Ca -0.00 0.19 -0.15 0.00 0.00 0.00 0.00 54.91 54.95 1rck h ALA 23 Cb 0.51 0.24 0.01 0.00 0.00 0.00 0.00 17.79 18.54 1rck h ALA 23 CO 0.01 -0.41 -0.50 0.00 0.00 0.00 0.00 179.25 178.34 1rck h GLN 25 N 0.14 0.13 -0.02 0.00 4.20 -1.14 -2.32 115.11 116.11 1rck h GLN 25 Ca -0.03 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.67 1rck h GLN 25 Cb 1.14 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.90 1rck h GLN 25 CO 0.10 0.14 -0.33 0.66 -0.67 0.00 0.00 178.83 178.73 1rck n TYR 26 N -4.47 0.00 0.24 2.96 4.01 -0.62 -1.77 117.16 117.52 1rck n TYR 26 Ca -0.01 0.00 0.17 0.00 -0.16 0.00 0.00 57.90 57.90 1rck n TYR 26 Cb 0.13 -0.03 0.88 0.00 -0.31 0.00 0.00 39.34 40.00 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 2.47 0.00 0.00 -0.72 5.03 -0.35 -3.31 116.97 120.09 1rck h TYR 27 Ca 0.00 0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.31 1rck h TYR 27 Cb 0.72 0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.00 1rck h TYR 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 178.16 176.84 1rck n GLN 28 N -3.71 0.00 0.00 1.82 -0.00 -1.26 -4.66 117.38 109.58 1rck n GLN 28 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.00 1rck n GLN 28 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 30.24 30.50 1rck n GLN 28 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.06 177.15 1rck n ASN 29 N 0.00 2.43 -2.88 2.61 4.13 -1.22 -4.98 115.26 115.36 1rck n ASN 29 Ca 0.00 0.00 -0.12 0.00 1.68 0.00 0.00 54.58 56.14 1rck n ASN 29 Cb 0.00 0.13 0.03 0.00 -1.54 0.00 0.00 39.78 38.41 1rck n ASN 29 CO 0.00 0.00 0.00 -0.90 0.28 0.00 0.00 177.26 176.64 1rck n ASP 30 N -1.69 -1.67 -0.91 6.41 5.75 -0.73 -5.07 116.55 118.66 1rck n ASP 30 Ca 0.00 -3.32 0.01 0.00 -0.01 0.00 0.00 54.79 51.46 1rck n ASP 30 Cb 0.27 1.13 -0.00 0.00 -1.03 0.00 0.00 41.12 41.49 1rck n ASP 30 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1rck n ASP 31 N 0.92 -5.45 -4.11 -1.12 2.03 -1.26 -4.84 116.55 102.72 1rck n ASP 31 Ca 0.12 0.05 -0.32 0.00 0.52 0.00 0.00 54.79 55.16 1rck n ASP 31 Cb 0.65 -0.13 -0.02 0.00 -0.72 0.00 0.00 41.12 40.90 1rck n ASP 31 CO 0.00 0.00 0.00 0.35 -1.92 0.00 0.00 177.20 175.63 1rck n THR 32 N -1.86 -1.80 -1.30 5.18 -2.24 -1.26 -4.37 114.28 106.62 1rck n THR 32 Ca 0.00 -0.18 -0.17 0.00 -2.27 0.00 0.00 64.05 61.43 1rck n THR 32 Cb 0.02 -2.10 0.13 0.00 -2.10 0.00 0.00 70.33 66.28 1rck n THR 32 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1rck n ALA 33 N -4.42 -1.21 -0.88 6.98 0.00 -1.26 -4.63 120.51 115.09 1rck n ALA 33 Ca -0.07 -0.97 -0.31 0.00 0.00 0.00 0.00 53.44 52.09 1rck n ALA 33 Cb 0.56 -0.05 -0.02 0.00 0.00 0.00 0.00 19.45 19.93 1rck n ALA 33 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1rck n GLY 34 N -0.49 -0.90 0.20 0.00 0.00 -1.24 -4.93 105.19 97.83 1rck n GLY 34 Ca 0.09 0.26 -0.16 0.00 0.00 0.00 0.00 46.02 46.21 1rck n GLY 34 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1rck n SER 35 N 1.17 1.83 -0.05 1.61 7.64 -1.19 -4.89 113.62 119.73 1rck n SER 35 Ca 0.11 0.31 -0.05 0.00 1.01 0.00 0.00 58.87 60.25 1rck n SER 35 Cb 0.13 -0.72 -0.02 0.00 -1.01 0.00 0.00 64.21 62.60 1rck n SER 35 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 1rck n SER 36 N -4.27 1.23 0.00 6.43 3.41 -1.26 -4.99 113.62 114.17 1rck n SER 36 Ca -0.28 0.28 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 1rck n SER 36 Cb 0.63 -0.67 0.00 0.00 -0.26 0.00 0.00 64.21 63.90 1rck n SER 36 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1rck n THR 37 N -3.76 0.00 -3.40 6.66 -2.24 -1.26 -5.12 114.28 105.15 1rck n THR 37 Ca -0.08 0.00 -0.31 0.00 -2.27 0.00 0.00 64.05 61.39 1rck n THR 37 Cb 0.29 -0.07 -0.05 0.00 -2.10 0.00 0.00 70.33 68.41 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 -1.20 3.45 0.04 4.78 2.02 -1.26 -4.01 117.35 121.16 1rck s TYR 38 Ca 0.00 0.78 -0.25 0.00 -0.37 0.00 0.00 57.07 57.22 1rck s TYR 38 Cb 0.00 -2.19 -0.05 0.00 -0.40 0.00 0.00 41.96 39.31 1rck s TYR 38 CO 0.00 0.24 0.78 -1.25 -1.57 0.00 0.00 175.55 173.75 1rck s PRO 39 N -3.06 4.51 0.27 -1.71 0.04 -1.26 -3.18 135.00 130.61 1rck s PRO 39 Ca 0.46 1.09 -0.21 0.00 0.04 0.00 0.00 61.00 62.38 1rck s PRO 39 Cb -0.11 -3.37 0.04 0.00 0.04 0.00 0.00 34.50 31.10 1rck s PRO 39 CO 0.25 0.26 0.81 -3.38 0.04 0.00 0.00 177.00 174.98 1rck s HIS 40 N 0.02 -0.08 0.59 0.56 -3.43 -1.25 -4.40 115.29 107.29 1rck s HIS 40 Ca 0.39 -0.40 -0.20 0.00 -0.80 0.00 0.00 55.06 54.05 1rck s HIS 40 Cb -0.21 0.73 -0.03 0.00 -1.43 0.00 0.00 32.58 31.64 1rck s HIS 40 CO 0.23 -1.21 1.34 -0.08 -2.00 0.00 0.00 174.74 173.02 1rck s THR 41 N -3.25 2.05 -0.31 -5.38 -1.32 -1.26 -2.42 115.64 103.74 1rck s THR 41 Ca 0.13 0.03 -0.29 0.00 -1.21 0.00 0.00 61.69 60.36 1rck s THR 41 Cb -0.05 -3.02 0.02 0.00 -1.51 0.00 0.00 72.50 67.95 1rck s THR 41 CO 0.07 -0.00 1.07 -0.47 -2.21 0.00 0.00 174.62 173.08 1rck s TYR 42 N -1.33 3.16 -0.01 9.09 5.04 -0.22 -4.76 117.35 128.32 1rck s TYR 42 Ca 0.76 1.21 -0.25 0.00 -2.44 0.00 0.00 57.07 56.36 1rck s TYR 42 Cb -0.39 -3.67 -0.18 0.00 0.35 0.00 0.00 41.96 38.07 1rck s TYR 42 CO 0.45 -0.75 1.21 -2.95 -1.34 0.00 0.00 175.55 172.17 1rck h ASN 43 N 8.06 -0.18 -2.85 4.32 7.08 -1.91 -3.47 115.58 126.63 1rck h ASN 43 Ca -0.20 -0.30 -0.00 0.00 -3.08 0.00 0.00 56.30 52.71 1rck h ASN 43 Cb 1.06 0.05 0.00 0.00 -2.08 0.00 0.00 38.32 37.35 1rck h ASN 43 CO 1.03 0.23 0.00 0.59 -2.08 0.00 0.00 177.43 177.21 1rck n ASN 44 N -5.00 0.00 0.01 6.14 4.13 -1.26 -5.08 115.26 114.20 1rck n ASN 44 Ca -0.09 -1.00 0.00 0.00 1.68 0.00 0.00 54.58 55.17 1rck n ASN 44 Cb 0.25 -0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.48 1rck n ASN 44 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1rck n TYR 45 N -1.59 -0.09 -3.27 3.10 4.11 -1.26 -5.11 117.16 113.05 1rck n TYR 45 Ca 0.00 0.02 -0.08 0.00 -0.00 0.00 0.00 57.90 57.84 1rck n TYR 45 Cb 0.00 0.23 0.00 0.00 -0.00 0.00 0.00 39.34 39.57 1rck n TYR 45 CO 0.00 0.00 0.00 -1.91 -0.00 0.00 0.00 176.86 174.95 1rck n GLU 46 N -2.83 -1.44 0.00 -3.48 2.13 -1.26 -4.49 120.64 109.27 1rck n GLU 46 Ca 0.00 1.31 0.00 0.00 0.66 0.00 0.00 57.16 59.13 1rck n GLU 46 Cb 0.25 -4.69 0.00 0.00 0.27 0.00 0.00 31.44 27.27 1rck n GLU 46 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1rck n GLY 47 N -1.64 0.59 3.68 8.31 0.00 -1.26 -4.83 105.19 110.04 1rck n GLY 47 Ca -0.09 0.53 -0.35 0.00 0.00 0.00 0.00 46.02 46.12 1rck n GLY 47 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 173.32 175.29 1rck n PHE 48 N 0.00 1.24 -4.01 1.61 1.16 -1.26 -5.07 117.46 111.14 1rck n PHE 48 Ca 0.00 0.40 -0.00 0.00 -1.87 0.00 0.00 57.45 55.98 1rck n PHE 48 Cb 0.00 -2.13 -0.00 0.00 -1.61 0.00 0.00 39.48 35.74 1rck n PHE 48 CO 0.00 0.00 0.00 -0.25 -1.87 0.00 0.00 176.76 174.64 1rck n ASP 49 N -2.62 1.89 -4.24 5.98 8.00 -1.26 -4.96 116.55 119.34 1rck n ASP 49 Ca 0.14 -1.02 -0.15 0.00 0.71 0.00 0.00 54.79 54.46 1rck n ASP 49 Cb 0.50 0.00 -0.10 0.00 -0.02 0.00 0.00 41.12 41.50 1rck n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1rck s PHE 50 N -1.08 1.27 -1.02 1.24 0.40 -1.26 -5.04 117.98 112.48 1rck s PHE 50 Ca 0.00 -0.70 -0.15 0.00 -0.60 0.00 0.00 56.93 55.48 1rck s PHE 50 Cb 0.00 -0.65 -0.08 0.00 0.51 0.00 0.00 43.02 42.79 1rck s PHE 50 CO 0.00 0.09 2.13 -0.35 0.70 0.00 0.00 175.22 177.79 1rck n PRO 51 N 0.03 2.12 -3.63 0.24 -0.04 -1.26 -4.76 135.00 127.71 1rck n PRO 51 Ca -0.12 -1.93 -0.08 0.00 -0.04 0.00 0.00 63.50 61.33 1rck n PRO 51 Cb 0.60 -2.86 -0.02 0.00 -0.04 0.00 0.00 33.50 31.17 1rck n PRO 51 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1rck s VAL 52 N 3.97 0.00 -0.12 0.52 -7.23 -1.26 -5.08 120.40 111.20 1rck s VAL 52 Ca 0.52 -0.42 -0.06 0.00 -1.81 0.00 0.00 61.98 60.21 1rck s VAL 52 Cb 0.14 -1.49 -0.04 0.00 0.56 0.00 0.00 36.38 35.55 1rck s VAL 52 CO 0.02 0.00 -0.02 -0.78 -0.31 0.00 0.00 175.10 174.01 1rck h ASP 53 N 2.00 0.00 -4.40 4.85 3.58 -2.06 -3.52 116.42 116.87 1rck h ASP 53 Ca -0.25 -0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.12 1rck h ASP 53 Cb 1.26 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.31 1rck h ASP 53 CO 0.30 0.68 0.00 0.61 -2.88 0.00 0.00 179.24 177.95 1rck n GLY 54 N 1.69 1.44 3.75 -0.78 0.00 -1.26 -4.87 105.19 105.16 1rck n GLY 54 Ca -0.05 -2.05 -0.40 0.00 0.00 0.00 0.00 46.02 43.51 1rck n GLY 54 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1rck s PRO 55 N -1.24 4.71 0.12 1.61 0.04 -1.26 -5.06 135.00 133.92 1rck s PRO 55 Ca 0.00 1.68 0.08 0.00 0.04 0.00 0.00 61.00 62.80 1rck s PRO 55 Cb 0.00 -3.24 -0.04 0.00 0.04 0.00 0.00 34.50 31.26 1rck s PRO 55 CO 0.00 0.29 -0.14 1.52 0.04 0.00 0.00 177.00 178.71 1rck s TYR 56 N -0.99 2.62 0.26 0.56 1.13 -1.26 -3.27 117.35 116.40 1rck s TYR 56 Ca 0.44 -0.22 0.10 0.00 -1.41 0.00 0.00 57.07 55.98 1rck s TYR 56 Cb -0.29 -1.36 -0.04 0.00 -1.10 0.00 0.00 41.96 39.16 1rck s TYR 56 CO 0.37 0.42 -0.03 1.14 -2.51 0.00 0.00 175.55 174.94 1rck s GLN 57 N -2.29 2.22 0.13 -3.49 -2.07 0.10 -1.05 119.66 113.21 1rck s GLN 57 Ca 0.20 -1.43 -0.00 0.00 -1.82 0.00 0.00 55.36 52.32 1rck s GLN 57 Cb -0.10 -2.13 -0.04 0.00 -1.09 0.00 0.00 33.01 29.64 1rck s GLN 57 CO 0.12 0.37 0.29 -1.21 -1.32 0.00 0.00 175.29 173.55 1rck s GLU 58 N -3.56 3.48 -0.30 9.60 0.41 -1.02 -1.15 118.70 126.17 1rck s GLU 58 Ca 0.31 -0.42 -0.10 0.00 -0.41 0.00 0.00 54.97 54.34 1rck s GLU 58 Cb -0.07 -2.95 0.13 0.00 -1.78 0.00 0.00 34.13 29.47 1rck s GLU 58 CO 0.19 0.52 0.68 0.12 -0.49 0.00 0.00 175.26 176.28 1rck s PHE 59 N -1.68 -1.30 -0.18 1.61 2.19 -0.66 -3.95 117.98 114.01 1rck s PHE 59 Ca 0.36 2.23 -0.26 0.00 0.33 0.00 0.00 56.93 59.60 1rck s PHE 59 Cb -0.12 0.77 -0.01 0.00 -1.31 0.00 0.00 43.02 42.35 1rck s PHE 59 CO 0.28 -0.65 0.86 -1.25 1.83 0.00 0.00 175.22 176.29 1rck s PRO 60 N 2.86 4.28 0.66 10.12 0.04 -1.26 -0.89 135.00 150.81 1rck s PRO 60 Ca -0.05 1.05 -0.06 0.00 0.04 0.00 0.00 61.00 61.98 1rck s PRO 60 Cb -0.12 -3.59 0.04 0.00 0.04 0.00 0.00 34.50 30.88 1rck s PRO 60 CO -0.19 -0.38 0.96 -1.50 0.04 0.00 0.00 177.00 175.94 1rck s ILE 61 N 2.31 2.76 0.12 0.56 1.10 -0.68 -4.25 121.20 123.11 1rck s ILE 61 Ca 0.39 -0.20 -0.23 0.00 -0.51 0.00 0.00 60.65 60.10 1rck s ILE 61 Cb -0.16 -3.15 0.06 0.00 0.15 0.00 0.00 42.46 39.36 1rck s ILE 61 CO 0.11 -0.16 0.57 -0.54 -2.11 0.00 0.00 174.94 172.82 1rck s LYS 62 N -5.13 1.19 -1.48 3.50 -0.14 -1.26 -4.67 119.74 111.74 1rck s LYS 62 Ca 0.58 -0.38 -0.08 0.00 -1.36 0.00 0.00 55.97 54.73 1rck s LYS 62 Cb -0.11 0.55 0.01 0.00 -1.68 0.00 0.00 37.83 36.60 1rck s LYS 62 CO 0.44 -0.49 2.69 0.43 -0.76 0.00 0.00 175.35 177.66 1rck n SER 63 N -0.10 8.43 0.19 2.83 7.64 -1.26 -3.74 113.62 127.61 1rck n SER 63 Ca -0.17 -2.85 0.00 0.00 1.01 0.00 0.00 58.87 56.86 1rck n SER 63 Cb 0.63 -1.46 0.00 0.00 -1.01 0.00 0.00 64.21 62.37 1rck n SER 63 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1rck n GLY 64 N 2.69 -1.58 0.00 0.23 0.00 -1.26 -5.15 105.19 100.12 1rck n GLY 64 Ca 0.71 0.32 0.00 0.00 0.00 0.00 0.00 46.02 47.05 1rck n GLY 64 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1rck n GLY 65 N -1.03 -1.30 3.88 -0.02 0.00 -1.25 -5.07 105.19 100.41 1rck n GLY 65 Ca 0.00 0.72 -0.30 0.00 0.00 0.00 0.00 46.02 46.44 1rck n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1rck s VAL 66 N 0.00 3.64 0.71 1.61 1.01 -1.26 -4.42 120.40 121.69 1rck s VAL 66 Ca 0.00 0.51 -0.16 0.00 0.00 0.00 0.00 61.98 62.33 1rck s VAL 66 Cb 0.00 -3.52 0.00 0.00 0.00 0.00 0.00 36.38 32.86 1rck s VAL 66 CO 0.00 -0.69 1.02 0.00 0.00 0.00 0.00 175.10 175.43 1rck n TYR 67 N -2.96 0.87 0.06 5.22 4.11 -1.26 -4.80 117.16 118.41 1rck n TYR 67 Ca 0.07 0.40 0.00 0.00 -0.00 0.00 0.00 57.90 58.37 1rck n TYR 67 Cb 0.57 -2.11 0.00 0.00 -0.00 0.00 0.00 39.34 37.80 1rck n TYR 67 CO 0.00 0.00 0.00 0.25 -0.00 0.00 0.00 176.86 177.11 1rck n THR 68 N -2.42 0.02 -1.24 -3.48 -2.24 -1.26 -5.11 114.28 98.55 1rck n THR 68 Ca 0.13 0.01 0.00 0.00 -2.27 0.00 0.00 64.05 61.92 1rck n THR 68 Cb 0.49 -0.26 0.00 0.00 -2.10 0.00 0.00 70.33 68.46 1rck n THR 68 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1rck n GLY 69 N 1.58 -2.86 0.50 3.38 0.00 -1.26 -5.07 105.19 101.45 1rck n GLY 69 Ca 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 46.02 45.53 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 0.00 0.75 1.53 -0.02 0.00 -1.26 -5.13 105.19 101.06 1rck n GLY 70 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 0.00 -6.58 -3.19 1.61 7.64 -1.26 -5.04 113.62 106.79 1rck n SER 71 Ca 0.00 0.91 -0.19 0.00 1.01 0.00 0.00 58.87 60.60 1rck n SER 71 Cb 0.60 -3.68 0.14 0.00 -1.01 0.00 0.00 64.21 60.26 1rck n SER 71 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1rck n PRO 72 N 1.26 -1.48 -2.90 1.43 -0.04 -1.26 -5.16 135.00 126.85 1rck n PRO 72 Ca 0.00 -1.23 -0.13 0.00 -0.04 0.00 0.00 63.50 62.10 1rck n PRO 72 Cb 0.00 -0.94 0.02 0.00 -0.04 0.00 0.00 33.50 32.54 1rck n PRO 72 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1rck n GLY 73 N -1.21 1.20 0.08 0.55 0.00 -1.26 -4.93 105.19 99.61 1rck n GLY 73 Ca 0.10 -0.48 -0.07 0.00 0.00 0.00 0.00 46.02 45.56 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 1.19 0.57 -1.70 4.61 0.00 -1.26 -4.83 120.51 119.08 1rck n ALA 74 Ca 0.13 -0.50 -0.42 0.00 0.00 0.00 0.00 53.44 52.64 1rck n ALA 74 Cb 0.62 -0.03 -0.03 0.00 0.00 0.00 0.00 19.45 20.01 1rck n ALA 74 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1rck s ASP 75 N -5.91 6.27 -0.07 0.00 1.01 -1.26 -2.31 116.67 114.39 1rck s ASP 75 Ca -0.19 2.44 -0.02 0.00 0.71 0.00 0.00 52.55 55.49 1rck s ASP 75 Cb 0.03 -2.53 0.03 0.00 1.01 0.00 0.00 42.92 41.47 1rck s ASP 75 CO 0.29 -1.23 0.05 -0.13 0.21 0.00 0.00 175.17 174.36 1rck s ARG 76 N 4.81 0.16 0.37 8.23 0.52 -0.28 -1.69 118.95 131.06 1rck s ARG 76 Ca 0.89 0.21 -0.21 0.00 -0.52 0.00 0.00 55.73 56.10 1rck s ARG 76 Cb -0.39 -0.89 -0.10 0.00 0.52 0.00 0.00 34.95 34.09 1rck s ARG 76 CO 0.39 -0.38 0.89 0.14 0.02 0.00 0.00 175.30 176.35 1rck s VAL 77 N 2.10 4.43 -0.19 3.52 -7.23 -0.07 -1.69 120.40 121.26 1rck s VAL 77 Ca 0.04 1.43 -0.01 0.00 -1.81 0.00 0.00 61.98 61.63 1rck s VAL 77 Cb -0.13 -3.71 0.05 0.00 0.56 0.00 0.00 36.38 33.16 1rck s VAL 77 CO -0.05 -0.16 -0.01 -0.69 -0.31 0.00 0.00 175.10 173.89 1rck s VAL 78 N -1.97 0.92 0.58 1.32 1.01 -0.45 -1.65 120.40 120.16 1rck s VAL 78 Ca 0.56 -0.73 0.09 0.00 0.00 0.00 0.00 61.98 61.90 1rck s VAL 78 Cb -0.12 -1.28 0.09 0.00 0.00 0.00 0.00 36.38 35.07 1rck s VAL 78 CO 0.17 -0.09 0.76 2.30 0.00 0.00 0.00 175.10 178.23 1rck n ILE 79 N 4.91 0.00 -3.99 2.22 -5.35 -0.30 -2.20 119.36 114.65 1rck n ILE 79 Ca -0.10 -1.96 -0.26 0.00 -0.27 0.00 0.00 62.75 60.16 1rck n ILE 79 Cb 0.46 -0.46 -0.04 0.00 -1.74 0.00 0.00 39.64 37.87 1rck n ILE 79 CO 0.00 0.00 0.00 0.20 -1.76 0.00 0.00 176.55 174.99 1rck s ASN 80 N -4.55 6.07 0.00 7.28 0.02 0.76 -0.72 114.94 123.80 1rck s ASN 80 Ca 0.58 0.07 0.06 0.00 -1.02 0.00 0.00 52.86 52.54 1rck s ASN 80 Cb -0.05 -1.76 0.28 0.00 0.02 0.00 0.00 41.25 39.75 1rck s ASN 80 CO 0.37 0.05 1.14 1.07 0.02 0.00 0.00 177.10 179.75 1rck n THR 81 N -0.52 1.34 0.00 1.60 5.66 -1.20 -3.44 114.28 117.72 1rck n THR 81 Ca -0.07 0.34 0.00 0.00 -3.05 0.00 0.00 64.05 61.26 1rck n THR 81 Cb 0.54 -1.23 0.00 0.00 -1.55 0.00 0.00 70.33 68.09 1rck n THR 81 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 175.07 172.61 1rck n ASN 82 N -1.42 0.00 0.00 1.09 4.13 -1.26 -5.00 115.26 112.80 1rck n ASN 82 Ca 0.02 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.28 1rck n ASN 82 Cb 0.06 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.30 1rck n ASN 82 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1rck s GLU 84 N 0.00 4.63 -0.10 0.00 2.56 -1.26 -4.64 118.70 119.90 1rck s GLU 84 Ca 0.00 1.46 -0.30 0.00 0.00 0.00 0.00 54.97 56.13 1rck s GLU 84 Cb 0.00 -3.40 -0.03 0.00 2.00 0.00 0.00 34.13 32.70 1rck s GLU 84 CO 0.00 0.09 1.23 -0.47 -0.56 0.00 0.00 175.26 175.55 1rck s TYR 85 N 0.41 3.05 -0.12 5.30 5.04 -1.26 -0.17 117.35 129.59 1rck s TYR 85 Ca 0.49 1.13 -0.06 0.00 -2.44 0.00 0.00 57.07 56.19 1rck s TYR 85 Cb -0.23 -3.46 -0.03 0.00 0.35 0.00 0.00 41.96 38.60 1rck s TYR 85 CO 0.29 -1.48 -0.07 0.00 -1.34 0.00 0.00 175.55 172.95 1rck h ALA 86 N 7.75 0.01 -1.29 3.97 0.00 -1.73 -3.47 119.26 124.50 1rck h ALA 86 Ca -0.31 -0.30 0.32 0.00 0.00 0.00 0.00 54.91 54.61 1rck h ALA 86 Cb 1.14 0.28 -0.17 0.00 0.00 0.00 0.00 17.79 19.04 1rck h ALA 86 CO 0.92 0.28 0.89 0.20 0.00 0.00 0.00 179.25 181.53 1rck s GLY 87 N -3.95 -0.34 0.25 0.00 0.00 -1.00 -4.76 107.32 97.52 1rck s GLY 87 Ca -0.09 1.33 0.09 0.00 0.00 0.00 0.00 44.72 46.06 1rck s GLY 87 CO 0.14 0.39 0.00 0.00 0.00 0.00 0.00 173.10 173.64 1rck s ALA 88 N -2.26 3.18 0.06 3.20 0.00 -1.26 -1.34 121.76 123.34 1rck s ALA 88 Ca 0.12 -1.58 -0.02 0.00 0.00 0.00 0.00 51.96 50.48 1rck s ALA 88 Cb 0.02 -0.84 -0.04 0.00 0.00 0.00 0.00 23.12 22.26 1rck s ALA 88 CO -0.04 0.31 -0.01 0.96 0.00 0.00 0.00 175.76 176.98 1rck s ILE 89 N -2.18 0.21 0.00 0.00 -4.36 -0.68 -1.62 121.20 112.57 1rck s ILE 89 Ca 0.30 -1.77 -0.24 0.00 -0.26 0.00 0.00 60.65 58.68 1rck s ILE 89 Cb -0.07 -1.54 0.05 0.00 1.25 0.00 0.00 42.46 42.16 1rck s ILE 89 CO 0.20 -0.95 0.55 0.28 0.24 0.00 0.00 174.94 175.26 1rck s THR 90 N -3.92 0.02 -0.11 8.37 -1.32 -0.14 -1.13 115.64 117.40 1rck s THR 90 Ca 0.08 -0.19 -0.00 0.00 -1.21 0.00 0.00 61.69 60.37 1rck s THR 90 Cb 0.08 -0.92 0.09 0.00 -1.51 0.00 0.00 72.50 70.23 1rck s THR 90 CO -0.09 -0.10 1.87 1.41 -2.21 0.00 0.00 174.62 175.49 1rck n HIS 91 N 0.74 0.57 0.00 9.09 8.25 -0.98 -1.62 115.22 131.28 1rck n HIS 91 Ca -0.19 -1.26 0.00 0.00 -0.26 0.00 0.00 57.72 56.01 1rck n HIS 91 Cb 0.58 -0.62 0.00 0.00 1.12 0.00 0.00 29.99 31.07 1rck n HIS 91 CO 0.00 0.00 0.00 2.41 0.64 0.00 0.00 176.34 179.39 1rck n THR 92 N 0.92 0.00 0.50 1.59 -1.04 -1.26 -4.08 114.28 110.91 1rck n THR 92 Ca 0.11 0.45 0.07 0.00 -2.04 0.00 0.00 64.05 62.64 1rck n THR 92 Cb 0.56 -1.16 0.30 0.00 -1.82 0.00 0.00 70.33 68.21 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 1.82 -0.93 3.72 3.41 0.00 -1.26 -4.83 105.19 107.12 1rck n GLY 93 Ca 0.00 -0.05 -0.34 0.00 0.00 0.00 0.00 46.02 45.63 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 -2.92 2.06 -0.01 4.61 0.00 -1.26 -4.98 121.76 119.26 1rck s ALA 94 Ca 0.08 0.81 -0.26 0.00 0.00 0.00 0.00 51.96 52.59 1rck s ALA 94 Cb 0.09 -3.45 -0.20 0.00 0.00 0.00 0.00 23.12 19.56 1rck s ALA 94 CO 0.24 -1.95 1.30 0.77 0.00 0.00 0.00 175.76 176.13 1rck h SER 95 N -0.50 -0.01 0.00 0.00 0.02 -1.88 -3.47 113.55 107.71 1rck h SER 95 Ca -0.47 -0.44 0.00 0.00 -0.84 0.00 0.00 61.79 60.04 1rck h SER 95 Cb 1.29 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.83 1rck h SER 95 CO 0.49 0.44 0.00 0.61 -1.14 0.00 0.00 176.83 177.23 1rck n GLY 96 N 0.11 -1.08 0.44 -3.77 0.00 -1.26 -4.95 105.19 94.68 1rck n GLY 96 Ca -0.08 0.39 0.14 0.00 0.00 0.00 0.00 46.02 46.47 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 -0.57 1.37 -2.50 1.61 5.15 -1.26 -4.92 115.26 114.13 1rck n ASN 97 Ca 0.00 -1.47 -0.02 0.00 -0.60 0.00 0.00 54.58 52.49 1rck n ASN 97 Cb 0.00 -0.01 0.01 0.00 -0.53 0.00 0.00 39.78 39.26 1rck n ASN 97 CO 0.00 0.00 0.00 0.59 1.40 0.00 0.00 177.26 179.25 1rck n ASN 98 N 0.07 -0.92 -3.85 1.20 3.02 -1.26 -5.04 115.26 108.48 1rck n ASN 98 Ca 0.19 -0.60 -0.09 0.00 -0.03 0.00 0.00 54.58 54.05 1rck n ASN 98 Cb 0.33 -0.06 -0.07 0.00 -0.61 0.00 0.00 39.78 39.37 1rck n ASN 98 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1rck s PHE 99 N -1.12 0.15 0.10 3.10 0.08 -1.26 -4.43 117.98 114.60 1rck s PHE 99 Ca 0.04 -0.56 -0.04 0.00 0.12 0.00 0.00 56.93 56.49 1rck s PHE 99 Cb -0.00 -0.02 -0.03 0.00 -0.57 0.00 0.00 43.02 42.39 1rck s PHE 99 CO 0.03 -0.59 0.09 0.14 -0.10 0.00 0.00 175.22 174.79 1rck s VAL 100 N -3.87 0.14 -0.21 -0.44 -7.23 -0.64 -4.70 120.40 103.45 1rck s VAL 100 Ca 0.07 -1.67 -0.26 0.00 -1.81 0.00 0.00 61.98 58.31 1rck s VAL 100 Cb 0.04 -1.72 -0.01 0.00 0.56 0.00 0.00 36.38 35.25 1rck s VAL 100 CO -0.09 -0.64 0.86 -0.83 -0.31 0.00 0.00 175.10 174.09 1rck s GLY 101 N -2.96 1.90 0.34 2.32 0.00 -1.26 -0.97 107.32 106.69 1rck s GLY 101 Ca 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 44.72 44.85 1rck s GLY 101 CO -0.04 1.81 0.54 0.00 0.00 0.00 0.00 173.10 175.40 1rck n SER 103 N -1.71 -4.10 -2.96 0.00 3.41 -0.47 -3.03 113.62 104.75 1rck n SER 103 Ca -0.05 -0.57 -0.17 0.00 -0.26 0.00 0.00 58.87 57.82 1rck n SER 103 Cb 0.56 -5.02 0.07 0.00 -0.26 0.00 0.00 64.21 59.55 1rck n SER 103 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1rck n GLY 104 N -1.54 -0.23 3.79 5.00 0.00 -1.26 -4.91 105.19 106.03 1rck n GLY 104 Ca -0.14 0.03 -0.31 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 -3.27 4.63 0.00 2.61 2.01 -1.17 -5.14 115.64 115.32 1rck s THR 105 Ca 0.28 -0.69 0.00 0.00 0.31 0.00 0.00 61.69 61.58 1rck s THR 105 Cb -0.12 -3.22 0.00 0.00 0.01 0.00 0.00 72.50 69.16 1rck s THR 105 CO 0.58 0.15 0.00 -3.20 -0.69 0.00 0.00 174.62 171.46