#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 -2.02 -3.81 7.33 0.00 -1.26 -4.48 120.51 116.27 1rck n ALA 3 Ca 0.00 0.29 -0.34 0.00 0.00 0.00 0.00 53.44 53.39 1rck n ALA 3 Cb 0.00 -1.07 -0.14 0.00 0.00 0.00 0.00 19.45 18.23 1rck n ALA 3 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1rck s THR 4 N -2.44 2.66 -0.52 0.00 -4.23 -0.93 -3.93 115.64 106.26 1rck s THR 4 Ca 0.00 -1.49 -0.09 0.00 -1.18 0.00 0.00 61.69 58.93 1rck s THR 4 Cb 0.00 -2.55 0.13 0.00 1.34 0.00 0.00 72.50 71.42 1rck s THR 4 CO 0.00 -0.08 0.39 -0.89 -0.54 0.00 0.00 174.62 173.50 1rck s THR 5 N 1.19 4.28 -1.17 3.99 2.01 -1.26 -0.86 115.64 123.82 1rck s THR 5 Ca -0.07 -1.96 -0.11 0.00 0.31 0.00 0.00 61.69 59.86 1rck s THR 5 Cb -0.20 -3.80 0.22 0.00 0.01 0.00 0.00 72.50 68.73 1rck s THR 5 CO -0.03 -0.81 1.32 0.00 -0.69 0.00 0.00 174.62 174.42 1rck n GLY 7 N 3.36 2.03 0.00 0.00 0.00 -1.26 -2.73 105.19 106.59 1rck n GLY 7 Ca 0.31 0.09 -0.00 0.00 0.00 0.00 0.00 46.02 46.42 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 5.11 4.06 -4.55 1.61 3.41 -1.26 -4.96 113.62 117.04 1rck n SER 8 Ca 0.00 -0.00 -0.40 0.00 -0.26 0.00 0.00 58.87 58.21 1rck n SER 8 Cb 0.00 0.05 -0.03 0.00 -0.26 0.00 0.00 64.21 63.97 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 -2.01 3.54 0.14 6.66 2.01 -1.11 -4.99 115.64 119.88 1rck s THR 9 Ca -0.01 0.33 -0.06 0.00 0.31 0.00 0.00 61.69 62.27 1rck s THR 9 Cb 0.00 -4.34 -0.06 0.00 0.01 0.00 0.00 72.50 68.11 1rck s THR 9 CO 0.01 -1.27 0.39 0.20 -0.69 0.00 0.00 174.62 173.27 1rck s ASN 10 N 6.09 6.52 0.02 3.53 0.01 -1.26 -2.24 114.94 127.61 1rck s ASN 10 Ca 0.54 0.63 -0.06 0.00 -0.71 0.00 0.00 52.86 53.26 1rck s ASN 10 Cb -0.11 -2.11 -0.01 0.00 0.41 0.00 0.00 41.25 39.44 1rck s ASN 10 CO 0.19 0.06 0.12 -0.31 -1.51 0.00 0.00 177.10 175.65 1rck s TYR 11 N -1.64 0.13 0.69 2.20 2.02 -0.04 -4.98 117.35 115.73 1rck s TYR 11 Ca 0.41 -0.34 -0.11 0.00 -0.37 0.00 0.00 57.07 56.65 1rck s TYR 11 Cb -0.12 -0.10 0.01 0.00 -0.40 0.00 0.00 41.96 41.35 1rck s TYR 11 CO 0.24 -0.33 1.06 -1.12 -1.57 0.00 0.00 175.55 173.82 1rck s SER 12 N -1.81 5.35 0.59 2.29 0.01 -1.26 -2.19 113.70 116.67 1rck s SER 12 Ca -0.09 1.65 0.34 0.00 1.31 0.00 0.00 55.95 59.16 1rck s SER 12 Cb -0.04 -2.50 1.82 0.00 0.21 0.00 0.00 66.02 65.51 1rck s SER 12 CO -0.02 -1.47 2.19 0.00 0.41 0.00 0.00 173.24 174.35 1rck h ALA 13 N -0.66 1.19 -0.24 1.44 0.00 -1.91 -0.61 119.26 118.46 1rck h ALA 13 Ca -0.44 -0.04 -0.16 0.00 0.00 0.00 0.00 54.91 54.28 1rck h ALA 13 Cb 1.21 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 1rck h ALA 13 CO 0.56 0.05 -0.48 1.03 0.00 0.00 0.00 179.25 180.42 1rck h SER 14 N 0.00 0.71 -0.48 0.00 0.87 -1.98 -1.93 113.55 110.74 1rck h SER 14 Ca -0.00 -0.35 -0.07 0.00 -1.23 0.00 0.00 61.79 60.14 1rck h SER 14 Cb 0.20 -0.20 -0.02 0.00 -0.44 0.00 0.00 62.40 61.94 1rck h SER 14 CO 0.01 1.08 0.04 -0.61 -0.53 0.00 0.00 176.83 176.81 1rck h GLN 15 N 0.52 0.82 -0.20 2.24 5.75 -1.47 0.11 115.11 122.88 1rck h GLN 15 Ca 0.03 -0.24 -0.00 0.00 -0.15 0.00 0.00 58.65 58.28 1rck h GLN 15 Cb 1.03 -0.09 -0.01 0.00 1.07 0.00 0.00 27.48 29.48 1rck h GLN 15 CO 0.10 0.85 0.11 0.28 -2.65 0.00 0.00 178.83 177.52 1rck h VAL 16 N 0.69 1.10 0.00 2.39 2.07 -1.41 -2.56 116.25 118.53 1rck h VAL 16 Ca 0.14 -0.25 -0.05 0.00 0.82 0.00 0.00 66.70 67.37 1rck h VAL 16 Cb 0.45 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 31.11 1rck h VAL 16 CO 0.02 0.09 -0.22 0.03 0.02 0.00 0.00 177.57 177.51 1rck h ARG 17 N 0.23 0.00 0.47 1.57 3.08 -1.14 -0.26 114.38 118.33 1rck h ARG 17 Ca 0.07 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 60.10 1rck h ARG 17 Cb 0.05 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.10 1rck h ARG 17 CO -0.01 0.22 -0.23 0.00 -1.07 0.00 0.00 179.97 178.88 1rck h ALA 18 N 1.78 -0.66 0.00 0.04 0.00 -0.40 0.15 119.26 120.17 1rck h ALA 18 Ca -0.00 -0.14 -0.04 0.00 0.00 0.00 0.00 54.91 54.73 1rck h ALA 18 Cb 0.50 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.53 1rck h ALA 18 CO 0.03 -0.62 -0.19 0.00 0.00 0.00 0.00 179.25 178.47 1rck h ALA 19 N -1.23 1.50 0.08 0.00 0.00 -1.49 -1.89 119.26 116.24 1rck h ALA 19 Ca -0.06 -0.18 -0.27 0.00 0.00 0.00 0.00 54.91 54.40 1rck h ALA 19 Cb 0.49 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.26 1rck h ALA 19 CO 0.11 0.24 -1.14 0.00 0.00 0.00 0.00 179.25 178.46 1rck h ALA 20 N 1.81 0.15 0.00 0.00 0.00 -1.07 -0.72 119.26 119.43 1rck h ALA 20 Ca -0.00 -0.78 -0.02 0.00 0.00 0.00 0.00 54.91 54.11 1rck h ALA 20 Cb 0.39 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.21 1rck h ALA 20 CO 0.03 0.81 -0.11 -0.97 0.00 0.00 0.00 179.25 179.01 1rck h ASN 21 N 0.21 0.00 0.22 0.00 -1.24 -0.73 0.52 115.58 114.56 1rck h ASN 21 Ca -0.14 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.86 1rck h ASN 21 Cb 1.81 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.86 1rck h ASN 21 CO 0.20 0.11 -0.11 0.00 -1.29 0.00 0.00 177.43 176.34 1rck h ALA 22 N 1.89 -0.30 -0.77 1.57 0.00 -1.21 -2.87 119.26 117.58 1rck h ALA 22 Ca -0.00 -0.08 0.17 0.00 0.00 0.00 0.00 54.91 55.01 1rck h ALA 22 Cb 0.61 0.12 -0.14 0.00 0.00 0.00 0.00 17.79 18.38 1rck h ALA 22 CO 0.01 -0.28 -0.02 0.00 0.00 0.00 0.00 179.25 178.97 1rck h ALA 23 N -1.05 0.77 -0.19 0.00 0.00 -1.05 0.68 119.26 118.42 1rck h ALA 23 Ca -0.03 0.25 0.05 0.00 0.00 0.00 0.00 54.91 55.19 1rck h ALA 23 Cb 0.25 0.44 -0.07 0.00 0.00 0.00 0.00 17.79 18.42 1rck h ALA 23 CO 0.05 -0.43 -0.30 0.00 0.00 0.00 0.00 179.25 178.57 1rck h GLN 25 N -0.35 0.00 -0.00 0.00 4.15 -1.06 -3.36 115.11 114.49 1rck h GLN 25 Ca 0.11 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.53 1rck h GLN 25 Cb 0.53 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.22 1rck h GLN 25 CO -0.38 0.64 -0.20 0.66 -1.93 0.00 0.00 178.83 177.62 1rck n TYR 26 N -3.42 0.00 -0.06 3.99 4.01 0.14 -1.88 117.16 119.94 1rck n TYR 26 Ca 0.00 0.00 -0.19 0.00 -0.16 0.00 0.00 57.90 57.56 1rck n TYR 26 Cb 0.73 0.00 -0.13 0.00 -0.31 0.00 0.00 39.34 39.63 1rck n TYR 26 CO 0.00 0.00 0.00 2.48 -0.46 0.00 0.00 176.86 178.88 1rck n TYR 27 N -0.52 0.61 -2.48 -0.72 4.11 0.48 -3.89 117.16 114.75 1rck n TYR 27 Ca 0.03 0.14 -0.00 0.00 -0.00 0.00 0.00 57.90 58.06 1rck n TYR 27 Cb 0.15 -1.08 0.02 0.00 -0.00 0.00 0.00 39.34 38.42 1rck n TYR 27 CO 0.00 0.00 0.00 1.04 -0.00 0.00 0.00 176.86 177.90 1rck n GLN 28 N -3.32 0.56 0.00 -3.48 1.13 -1.26 -4.90 117.38 106.12 1rck n GLN 28 Ca -0.38 -2.00 0.00 0.00 -1.94 0.00 0.00 57.00 52.68 1rck n GLN 28 Cb 1.03 -0.19 0.00 0.00 0.11 0.00 0.00 30.24 31.19 1rck n GLN 28 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71 1rck n ASN 29 N -0.13 0.00 -3.52 1.08 4.13 -1.26 -5.02 115.26 110.55 1rck n ASN 29 Ca -0.05 0.00 -0.28 0.00 1.68 0.00 0.00 54.58 55.93 1rck n ASN 29 Cb 0.93 0.00 -0.11 0.00 -1.54 0.00 0.00 39.78 39.06 1rck n ASN 29 CO 0.00 0.00 0.00 1.51 0.28 0.00 0.00 177.26 179.05 1rck s ASP 30 N -3.98 2.66 -0.07 6.41 -4.77 -0.79 -5.04 116.67 111.08 1rck s ASP 30 Ca 0.00 -2.73 -0.32 0.00 -3.30 0.00 0.00 52.55 46.20 1rck s ASP 30 Cb 0.00 -0.62 -0.10 0.00 -1.09 0.00 0.00 42.92 41.10 1rck s ASP 30 CO 0.00 -0.23 1.96 0.47 0.70 0.00 0.00 175.17 178.06 1rck n ASP 31 N 3.34 3.60 -2.67 2.11 9.92 -1.26 -4.26 116.55 127.33 1rck n ASP 31 Ca 0.19 0.86 -0.08 0.00 -0.53 0.00 0.00 54.79 55.23 1rck n ASP 31 Cb 0.40 -1.43 0.05 0.00 -0.64 0.00 0.00 41.12 39.50 1rck n ASP 31 CO 0.00 0.00 0.00 0.35 0.13 0.00 0.00 177.20 177.68 1rck n THR 32 N 5.59 0.82 -3.52 -3.53 -2.24 -1.25 -5.07 114.28 105.08 1rck n THR 32 Ca 0.23 -2.76 -0.14 0.00 -2.27 0.00 0.00 64.05 59.12 1rck n THR 32 Cb 0.34 0.75 -0.05 0.00 -2.10 0.00 0.00 70.33 69.28 1rck n THR 32 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1rck s ALA 33 N -2.54 -1.79 0.70 6.98 0.00 -1.26 -5.05 121.76 118.79 1rck s ALA 33 Ca 0.26 1.21 -0.14 0.00 0.00 0.00 0.00 51.96 53.29 1rck s ALA 33 Cb 0.44 0.02 0.02 0.00 0.00 0.00 0.00 23.12 23.61 1rck s ALA 33 CO 0.01 -0.46 1.13 0.20 0.00 0.00 0.00 175.76 176.64 1rck s GLY 34 N -1.61 2.11 -0.50 0.00 0.00 -1.26 -4.98 107.32 101.09 1rck s GLY 34 Ca -0.04 0.58 0.05 0.00 0.00 0.00 0.00 44.72 45.30 1rck s GLY 34 CO 0.01 0.94 0.43 -1.26 0.00 0.00 0.00 173.10 173.23 1rck n SER 35 N -2.68 0.81 -0.04 1.64 2.88 -1.26 -4.01 113.62 110.96 1rck n SER 35 Ca 0.11 -2.71 -0.07 0.00 -1.33 0.00 0.00 58.87 54.87 1rck n SER 35 Cb 0.52 -0.63 -0.02 0.00 -0.75 0.00 0.00 64.21 63.33 1rck n SER 35 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 1rck n SER 36 N 2.27 1.62 0.00 -3.46 3.41 -1.26 -4.86 113.62 111.34 1rck n SER 36 Ca 0.26 0.26 0.00 0.00 -0.26 0.00 0.00 58.87 59.13 1rck n SER 36 Cb 0.45 -0.59 0.00 0.00 -0.26 0.00 0.00 64.21 63.81 1rck n SER 36 CO 0.00 0.00 0.00 1.07 -0.16 0.00 0.00 175.04 175.95 1rck n THR 37 N -4.09 0.00 -3.64 6.66 5.66 -1.26 -5.02 114.28 112.58 1rck n THR 37 Ca -0.11 -0.32 -0.07 0.00 -3.05 0.00 0.00 64.05 60.50 1rck n THR 37 Cb 0.37 0.91 -0.07 0.00 -1.55 0.00 0.00 70.33 69.99 1rck n THR 37 CO 0.00 0.00 0.00 -0.31 -3.05 0.00 0.00 175.07 171.71 1rck s TYR 38 N -0.87 -1.05 0.24 1.09 1.51 -1.26 -4.35 117.35 112.66 1rck s TYR 38 Ca 0.00 2.11 -0.30 0.00 -1.01 0.00 0.00 57.07 57.87 1rck s TYR 38 Cb 0.00 0.63 -0.09 0.00 -0.11 0.00 0.00 41.96 42.39 1rck s TYR 38 CO 0.00 -0.52 0.97 -1.25 -1.11 0.00 0.00 175.55 173.64 1rck s PRO 39 N 1.64 4.81 -0.06 -1.71 0.04 -1.26 -4.15 135.00 134.31 1rck s PRO 39 Ca -0.10 1.55 -0.23 0.00 0.04 0.00 0.00 61.00 62.26 1rck s PRO 39 Cb -0.05 -3.27 0.05 0.00 0.04 0.00 0.00 34.50 31.27 1rck s PRO 39 CO -0.20 0.45 0.51 -3.38 0.04 0.00 0.00 177.00 174.42 1rck s HIS 40 N -1.11 -0.46 0.48 0.56 -3.43 -1.26 -4.75 115.29 105.31 1rck s HIS 40 Ca 0.42 0.86 -0.23 0.00 -0.80 0.00 0.00 55.06 55.31 1rck s HIS 40 Cb -0.27 0.25 -0.08 0.00 -1.43 0.00 0.00 32.58 31.05 1rck s HIS 40 CO 0.34 -0.47 1.17 -2.37 -2.00 0.00 0.00 174.74 171.41 1rck n THR 41 N 1.40 2.96 -2.59 -5.38 5.66 -1.26 -1.94 114.28 113.12 1rck n THR 41 Ca -0.19 -0.50 -0.43 0.00 -3.05 0.00 0.00 64.05 59.88 1rck n THR 41 Cb 0.56 -1.42 -0.02 0.00 -1.55 0.00 0.00 70.33 67.91 1rck n THR 41 CO 0.00 0.00 0.00 -0.47 -3.05 0.00 0.00 175.07 171.55 1rck s TYR 42 N -1.29 2.90 -1.16 1.09 5.04 -1.07 -4.79 117.35 118.07 1rck s TYR 42 Ca 0.66 0.89 -0.22 0.00 -2.44 0.00 0.00 57.07 55.96 1rck s TYR 42 Cb -0.49 -4.13 -0.06 0.00 0.35 0.00 0.00 41.96 37.63 1rck s TYR 42 CO 0.54 -1.17 1.90 -0.80 -1.34 0.00 0.00 175.55 174.68 1rck s ASN 43 N 2.29 5.31 -0.49 4.32 -0.87 -1.26 -4.63 114.94 119.60 1rck s ASN 43 Ca 0.48 -1.65 0.06 0.00 -1.57 0.00 0.00 52.86 50.19 1rck s ASN 43 Cb -0.10 -2.58 0.21 0.00 -0.02 0.00 0.00 41.25 38.76 1rck s ASN 43 CO 0.25 -2.76 0.73 -3.20 -2.57 0.00 0.00 177.10 169.55 1rck n ASN 44 N 13.44 -2.76 -0.27 -1.22 5.15 -1.26 -5.02 115.26 123.32 1rck n ASN 44 Ca 0.44 -2.98 0.05 0.00 -0.60 0.00 0.00 54.58 51.50 1rck n ASN 44 Cb 0.47 1.41 0.28 0.00 -0.53 0.00 0.00 39.78 41.40 1rck n ASN 44 CO 0.00 0.00 0.00 0.10 1.40 0.00 0.00 177.26 178.76 1rck h TYR 45 N 4.67 0.96 -0.41 1.20 -0.00 -2.04 -0.44 116.97 120.91 1rck h TYR 45 Ca 0.01 0.03 -0.06 0.00 0.00 0.00 0.00 58.73 58.71 1rck h TYR 45 Cb 1.05 -0.32 -0.02 0.00 0.00 0.00 0.00 36.73 37.44 1rck h TYR 45 CO 0.10 0.50 0.01 1.49 -0.00 0.00 0.00 178.16 180.26 1rck h GLU 46 N 0.94 0.65 -1.64 0.10 4.81 -1.98 -3.49 114.58 113.97 1rck h GLU 46 Ca 0.38 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.45 1rck h GLU 46 Cb 0.25 -0.09 0.00 0.00 0.63 0.00 0.00 28.75 29.54 1rck h GLU 46 CO -0.14 0.66 -0.04 0.41 -0.73 0.00 0.00 179.01 179.17 1rck n GLY 47 N -0.78 -3.30 3.58 1.92 0.00 -0.18 -4.92 105.19 101.51 1rck n GLY 47 Ca 0.02 -0.65 -0.42 0.00 0.00 0.00 0.00 46.02 44.97 1rck n GLY 47 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1rck s PHE 48 N -0.02 2.53 -0.22 1.61 5.36 -1.26 -4.89 117.98 121.09 1rck s PHE 48 Ca 0.00 0.45 -0.20 0.00 -0.96 0.00 0.00 56.93 56.22 1rck s PHE 48 Cb 0.00 -4.48 -0.09 0.00 -0.34 0.00 0.00 43.02 38.11 1rck s PHE 48 CO 0.00 -1.68 0.94 -0.40 -1.46 0.00 0.00 175.22 172.61 1rck n ASP 49 N 8.70 0.36 -3.80 6.13 5.75 -1.26 -4.97 116.55 127.46 1rck n ASP 49 Ca 0.10 0.33 -0.12 0.00 -0.01 0.00 0.00 54.79 55.09 1rck n ASP 49 Cb 0.49 -0.40 -0.09 0.00 -1.03 0.00 0.00 41.12 40.09 1rck n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.11 0.00 0.00 177.20 176.73 1rck s PHE 50 N 2.55 -0.08 -1.29 2.11 0.08 -1.26 -4.69 117.98 115.41 1rck s PHE 50 Ca 0.53 0.06 -0.18 0.00 0.12 0.00 0.00 56.93 57.46 1rck s PHE 50 Cb -0.67 0.04 0.03 0.00 -0.57 0.00 0.00 43.02 41.85 1rck s PHE 50 CO 0.30 -0.38 1.85 -0.35 -0.10 0.00 0.00 175.22 176.55 1rck n PRO 51 N 1.19 2.83 -4.57 0.24 -0.04 -1.26 -4.91 135.00 128.47 1rck n PRO 51 Ca -0.21 -2.99 -0.26 0.00 -0.04 0.00 0.00 63.50 59.99 1rck n PRO 51 Cb 0.56 -3.48 -0.10 0.00 -0.04 0.00 0.00 33.50 30.44 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 5.17 1.58 0.00 0.52 -7.23 -1.26 -4.83 120.40 114.35 1rck s VAL 52 Ca 0.55 -2.00 0.00 0.00 -1.81 0.00 0.00 61.98 58.72 1rck s VAL 52 Cb 0.05 -2.82 0.00 0.00 0.56 0.00 0.00 36.38 34.18 1rck s VAL 52 CO 0.06 0.00 0.00 -0.67 -0.31 0.00 0.00 175.10 174.18 1rck n ASP 53 N -0.92 0.11 0.00 4.85 2.03 -1.26 -5.17 116.55 116.18 1rck n ASP 53 Ca -0.06 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.25 1rck n ASP 53 Cb 0.67 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.07 1rck n ASP 53 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1rck n GLY 54 N 2.57 -0.68 3.74 0.27 0.00 -1.26 -4.94 105.19 104.89 1rck n GLY 54 Ca 0.00 -1.70 -0.41 0.00 0.00 0.00 0.00 46.02 43.91 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 -1.93 4.42 -0.11 1.61 0.04 -1.26 -4.82 135.00 132.95 1rck s PRO 55 Ca 0.00 2.00 -0.03 0.00 0.04 0.00 0.00 61.00 63.01 1rck s PRO 55 Cb 0.00 -3.21 -0.03 0.00 0.04 0.00 0.00 34.50 31.30 1rck s PRO 55 CO 0.00 -0.20 -0.01 1.52 0.04 0.00 0.00 177.00 178.35 1rck s TYR 56 N 0.03 3.11 0.24 0.56 -0.85 -1.26 -3.36 117.35 115.82 1rck s TYR 56 Ca 0.55 0.04 0.08 0.00 -0.52 0.00 0.00 57.07 57.22 1rck s TYR 56 Cb -0.35 -1.85 -0.05 0.00 0.38 0.00 0.00 41.96 40.09 1rck s TYR 56 CO 0.38 0.30 -0.12 -0.65 -1.52 0.00 0.00 175.55 173.94 1rck s GLN 57 N -0.44 1.45 0.42 -3.49 -0.21 -1.01 -2.60 119.66 113.78 1rck s GLN 57 Ca 0.08 -1.68 -0.14 0.00 0.02 0.00 0.00 55.36 53.63 1rck s GLN 57 Cb -0.12 -1.21 -0.08 0.00 1.00 0.00 0.00 33.01 32.61 1rck s GLN 57 CO 0.02 0.14 0.84 -1.21 -2.12 0.00 0.00 175.29 172.96 1rck s GLU 58 N -3.66 3.91 -0.28 2.91 0.41 -0.82 -2.61 118.70 118.56 1rck s GLU 58 Ca 0.26 0.70 0.02 0.00 -0.41 0.00 0.00 54.97 55.54 1rck s GLU 58 Cb 0.01 -2.31 0.17 0.00 -1.78 0.00 0.00 34.13 30.22 1rck s GLU 58 CO 0.10 -0.06 0.48 0.12 -0.49 0.00 0.00 175.26 175.41 1rck s PHE 59 N -2.35 -1.32 0.19 1.61 2.19 -0.43 -4.16 117.98 113.72 1rck s PHE 59 Ca 0.55 0.84 -0.30 0.00 0.33 0.00 0.00 56.93 58.35 1rck s PHE 59 Cb -0.10 0.12 -0.08 0.00 -1.31 0.00 0.00 43.02 41.65 1rck s PHE 59 CO 0.27 -0.96 1.06 -1.25 1.83 0.00 0.00 175.22 176.18 1rck s PRO 60 N 2.67 4.64 0.64 10.12 0.04 -1.26 -1.29 135.00 150.56 1rck s PRO 60 Ca 0.12 1.67 -0.02 0.00 0.04 0.00 0.00 61.00 62.80 1rck s PRO 60 Cb -0.13 -3.28 0.06 0.00 0.04 0.00 0.00 34.50 31.19 1rck s PRO 60 CO -0.25 0.16 0.91 -1.50 0.04 0.00 0.00 177.00 176.35 1rck s ILE 61 N -0.42 2.43 0.28 0.56 1.10 -0.99 -3.31 121.20 120.86 1rck s ILE 61 Ca 0.48 -0.49 -0.20 0.00 -0.51 0.00 0.00 60.65 59.92 1rck s ILE 61 Cb -0.28 -2.94 0.02 0.00 0.15 0.00 0.00 42.46 39.40 1rck s ILE 61 CO 0.35 0.00 0.69 -1.59 -2.11 0.00 0.00 174.94 172.28 1rck s LYS 62 N -5.02 1.78 -1.26 3.50 -2.85 -1.26 -4.79 119.74 109.84 1rck s LYS 62 Ca 0.60 -1.04 -0.08 0.00 -1.00 0.00 0.00 55.97 54.45 1rck s LYS 62 Cb -0.10 0.59 -0.08 0.00 -2.06 0.00 0.00 37.83 36.19 1rck s LYS 62 CO 0.42 -0.81 2.98 0.43 0.10 0.00 0.00 175.35 178.47 1rck n SER 63 N -0.48 7.99 0.00 0.03 7.64 -1.26 -4.23 113.62 123.30 1rck n SER 63 Ca -0.04 -2.67 0.00 0.00 1.01 0.00 0.00 58.87 57.17 1rck n SER 63 Cb 0.59 -1.49 0.00 0.00 -1.01 0.00 0.00 64.21 62.30 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 3.00 0.75 0.00 0.23 0.00 -1.26 -5.15 105.19 102.76 1rck n GLY 64 Ca 0.69 -0.68 0.00 0.00 0.00 0.00 0.00 46.02 46.03 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 0.00 -2.19 3.38 -0.02 0.00 -1.26 -5.15 105.19 99.95 1rck n GLY 65 Ca 0.00 -1.21 -0.29 0.00 0.00 0.00 0.00 46.02 44.51 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 -2.24 2.27 0.00 1.61 1.01 -1.26 -4.47 120.40 117.32 1rck s VAL 66 Ca 0.00 -1.64 0.00 0.00 0.00 0.00 0.00 61.98 60.34 1rck s VAL 66 Cb 0.00 -1.98 0.00 0.00 0.00 0.00 0.00 36.38 34.40 1rck s VAL 66 CO 0.00 0.17 0.00 0.00 0.00 0.00 0.00 175.10 175.27 1rck n TYR 67 N 1.15 -1.94 -1.86 5.22 0.18 -1.21 -4.88 117.16 113.82 1rck n TYR 67 Ca -0.18 0.02 -0.30 0.00 1.88 0.00 0.00 57.90 59.33 1rck n TYR 67 Cb 0.53 0.24 0.06 0.00 -0.38 0.00 0.00 39.34 39.79 1rck n TYR 67 CO 0.00 0.00 0.00 -0.08 -2.08 0.00 0.00 176.86 174.70 1rck s THR 68 N -0.02 2.97 0.00 -3.48 -1.32 -1.26 -4.54 115.64 107.98 1rck s THR 68 Ca 0.00 0.31 0.00 0.00 -1.21 0.00 0.00 61.69 60.79 1rck s THR 68 Cb 0.00 -3.29 0.00 0.00 -1.51 0.00 0.00 72.50 67.70 1rck s THR 68 CO 0.00 -0.41 0.00 0.61 -2.21 0.00 0.00 174.62 172.61 1rck n GLY 69 N -3.04 2.19 1.30 6.08 0.00 -1.26 -5.11 105.19 105.36 1rck n GLY 69 Ca 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 -0.35 1.10 2.03 -0.02 0.00 -1.26 -4.82 105.19 101.87 1rck n GLY 70 Ca 0.00 -0.90 0.00 0.00 0.00 0.00 0.00 46.02 45.12 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 1.78 -0.51 -4.79 1.61 7.64 -1.26 -5.13 113.62 112.95 1rck n SER 71 Ca 0.00 0.13 -0.31 0.00 1.01 0.00 0.00 58.87 59.70 1rck n SER 71 Cb 0.00 0.81 0.07 0.00 -1.01 0.00 0.00 64.21 64.08 1rck n SER 71 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1rck s PRO 72 N -1.15 2.53 0.00 1.43 0.04 -1.26 -4.92 135.00 131.67 1rck s PRO 72 Ca 0.00 1.02 0.00 0.00 0.04 0.00 0.00 61.00 62.06 1rck s PRO 72 Cb 0.00 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.60 1rck s PRO 72 CO 0.00 -1.41 0.00 0.41 0.04 0.00 0.00 177.00 176.04 1rck n GLY 73 N -1.63 -2.22 3.65 0.56 0.00 -1.26 -4.96 105.19 99.33 1rck n GLY 73 Ca 0.08 0.75 0.00 0.00 0.00 0.00 0.00 46.02 46.85 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 -1.44 0.00 -2.25 4.61 0.00 -1.26 -4.85 120.51 115.31 1rck n ALA 74 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.02 1rck n ALA 74 Cb 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.42 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 0.00 6.88 -0.02 0.00 -4.77 -1.26 -2.56 116.67 114.94 1rck s ASP 75 Ca 0.00 2.08 0.00 0.00 -3.30 0.00 0.00 52.55 51.33 1rck s ASP 75 Cb 0.00 -2.56 0.03 0.00 -1.09 0.00 0.00 42.92 39.29 1rck s ASP 75 CO 0.00 -0.70 0.02 -0.13 0.70 0.00 0.00 175.17 175.06 1rck s ARG 76 N 2.31 0.04 0.13 2.11 0.52 -0.15 -2.35 118.95 121.56 1rck s ARG 76 Ca 0.63 0.14 -0.07 0.00 -0.52 0.00 0.00 55.73 55.91 1rck s ARG 76 Cb -0.31 -0.27 -0.06 0.00 0.52 0.00 0.00 34.95 34.84 1rck s ARG 76 CO 0.26 -0.14 0.40 0.14 0.02 0.00 0.00 175.30 175.98 1rck s VAL 77 N 0.92 5.12 -0.01 3.52 -7.23 -0.41 -2.01 120.40 120.30 1rck s VAL 77 Ca -0.08 0.22 0.02 0.00 -1.81 0.00 0.00 61.98 60.34 1rck s VAL 77 Cb -0.11 -3.63 -0.00 0.00 0.56 0.00 0.00 36.38 33.19 1rck s VAL 77 CO -0.02 0.12 -0.07 -0.69 -0.31 0.00 0.00 175.10 174.13 1rck s VAL 78 N -1.57 0.58 0.19 1.32 1.01 -0.67 -1.31 120.40 119.95 1rck s VAL 78 Ca 0.38 -0.31 0.01 0.00 0.00 0.00 0.00 61.98 62.07 1rck s VAL 78 Cb -0.13 -0.49 -0.05 0.00 0.00 0.00 0.00 36.38 35.72 1rck s VAL 78 CO 0.22 0.17 0.03 0.27 0.00 0.00 0.00 175.10 175.78 1rck s ILE 79 N -0.14 0.60 0.28 2.22 -4.36 -1.07 -0.92 121.20 117.80 1rck s ILE 79 Ca 0.02 -1.98 -0.03 0.00 -0.26 0.00 0.00 60.65 58.40 1rck s ILE 79 Cb -0.03 -2.23 -0.05 0.00 1.25 0.00 0.00 42.46 41.40 1rck s ILE 79 CO -0.00 -0.36 0.52 0.20 0.24 0.00 0.00 174.94 175.53 1rck s ASN 80 N -3.20 6.41 -1.50 4.36 -0.87 0.01 -2.39 114.94 117.76 1rck s ASN 80 Ca 0.27 0.61 -0.12 0.00 -1.57 0.00 0.00 52.86 52.05 1rck s ASN 80 Cb 0.07 -2.10 -0.02 0.00 -0.02 0.00 0.00 41.25 39.18 1rck s ASN 80 CO 0.06 -0.18 2.53 1.07 -2.57 0.00 0.00 177.10 178.01 1rck n THR 81 N -1.00 3.75 0.00 1.60 5.66 -1.21 -3.60 114.28 119.47 1rck n THR 81 Ca -0.03 -2.76 0.00 0.00 -3.05 0.00 0.00 64.05 58.21 1rck n THR 81 Cb 0.54 -2.60 0.00 0.00 -1.55 0.00 0.00 70.33 66.73 1rck n THR 81 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 175.07 168.82 1rck n ASN 82 N 5.05 0.00 0.00 1.09 2.85 -1.26 -5.02 115.26 117.97 1rck n ASN 82 Ca 0.63 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 55.10 1rck n ASN 82 Cb 0.32 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.34 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 4.54 -0.08 0.00 0.41 -1.26 -4.90 118.70 117.42 1rck s GLU 84 Ca 0.00 1.21 -0.30 0.00 -0.41 0.00 0.00 54.97 55.47 1rck s GLU 84 Cb 0.00 -3.41 -0.03 0.00 -1.78 0.00 0.00 34.13 28.91 1rck s GLU 84 CO 0.00 0.14 1.33 -0.47 -0.49 0.00 0.00 175.26 175.77 1rck s TYR 85 N 0.41 2.83 -0.12 1.61 6.14 -1.26 -0.81 117.35 126.14 1rck s TYR 85 Ca 0.44 0.91 -0.08 0.00 0.64 0.00 0.00 57.07 58.98 1rck s TYR 85 Cb -0.21 -3.57 -0.06 0.00 0.42 0.00 0.00 41.96 38.54 1rck s TYR 85 CO 0.25 -2.05 0.07 0.00 0.64 0.00 0.00 175.55 174.45 1rck h ALA 86 N 8.07 0.02 0.00 3.97 0.00 -1.35 -3.47 119.26 126.51 1rck h ALA 86 Ca -0.33 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.29 1rck h ALA 86 Cb 1.15 0.20 0.00 0.00 0.00 0.00 0.00 17.79 19.13 1rck h ALA 86 CO 0.93 0.19 0.00 0.41 0.00 0.00 0.00 179.25 180.78 1rck n GLY 87 N 1.69 0.88 3.36 0.00 0.00 -1.07 -4.34 105.19 105.72 1rck n GLY 87 Ca -0.06 -0.40 -0.39 0.00 0.00 0.00 0.00 46.02 45.17 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 -2.00 3.20 0.26 4.61 0.00 -1.26 -1.66 121.76 124.90 1rck s ALA 88 Ca 0.00 -1.61 0.08 0.00 0.00 0.00 0.00 51.96 50.43 1rck s ALA 88 Cb 0.00 -2.41 -0.05 0.00 0.00 0.00 0.00 23.12 20.65 1rck s ALA 88 CO 0.00 -1.20 -0.11 0.96 0.00 0.00 0.00 175.76 175.41 1rck s ILE 89 N 1.53 1.86 -0.05 0.00 -0.00 -0.85 -1.27 121.20 122.42 1rck s ILE 89 Ca 0.02 -2.21 -0.31 0.00 -0.00 0.00 0.00 60.65 58.15 1rck s ILE 89 Cb -0.18 -2.30 0.07 0.00 -0.00 0.00 0.00 42.46 40.05 1rck s ILE 89 CO 0.05 -0.41 0.69 0.28 -0.00 0.00 0.00 174.94 175.55 1rck s THR 90 N -2.88 0.00 -1.32 8.37 -1.32 0.13 -0.97 115.64 117.65 1rck s THR 90 Ca 0.27 0.00 -0.07 0.00 -1.21 0.00 0.00 61.69 60.68 1rck s THR 90 Cb 0.01 -1.00 0.13 0.00 -1.51 0.00 0.00 72.50 70.13 1rck s THR 90 CO 0.11 0.00 2.21 0.00 -2.21 0.00 0.00 174.62 174.73 1rck n HIS 91 N 0.89 2.71 -0.22 9.09 1.44 -1.06 -1.49 115.22 126.58 1rck n HIS 91 Ca -0.19 -2.82 -0.05 0.00 -2.01 0.00 0.00 57.72 52.65 1rck n HIS 91 Cb 0.57 -1.91 0.11 0.00 0.12 0.00 0.00 29.99 28.88 1rck n HIS 91 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1rck h THR 92 N 3.06 1.25 0.00 0.61 1.03 -1.89 -3.43 112.91 113.54 1rck h THR 92 Ca 0.59 -0.86 0.00 0.00 -0.01 0.00 0.00 66.41 66.13 1rck h THR 92 Cb 0.43 0.49 0.00 0.00 -1.07 0.00 0.00 68.15 68.00 1rck h THR 92 CO 1.55 0.34 0.00 0.61 -0.01 0.00 0.00 175.52 178.01 1rck n GLY 93 N -0.82 -0.77 0.00 2.99 0.00 -1.26 -5.07 105.19 100.26 1rck n GLY 93 Ca 0.06 0.33 0.00 0.00 0.00 0.00 0.00 46.02 46.40 1rck n GLY 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1rck n ALA 94 N 0.00 0.00 -2.77 4.61 0.00 -1.26 -4.98 120.51 116.11 1rck n ALA 94 Ca 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 53.44 53.35 1rck n ALA 94 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 1rck n ALA 94 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1rck n SER 95 N -1.26 -3.04 0.00 0.00 7.64 -1.26 -5.04 113.62 110.66 1rck n SER 95 Ca 0.00 -3.14 0.00 0.00 1.01 0.00 0.00 58.87 56.74 1rck n SER 95 Cb 0.00 1.74 0.00 0.00 -1.01 0.00 0.00 64.21 64.94 1rck n SER 95 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1rck n GLY 96 N 2.16 1.20 0.13 0.23 0.00 -1.26 -2.55 105.19 105.09 1rck n GLY 96 Ca 0.13 0.26 0.01 0.00 0.00 0.00 0.00 46.02 46.42 1rck n GLY 96 CO 0.00 0.00 0.00 -0.57 0.00 0.00 0.00 173.32 172.75 1rck h ASN 97 N 0.00 0.00 -1.76 1.61 -0.73 -1.98 -3.46 115.58 109.26 1rck h ASN 97 Ca 0.00 0.00 -0.67 0.00 1.87 0.00 0.00 56.30 57.50 1rck h ASN 97 Cb 0.00 0.00 0.05 0.00 0.27 0.00 0.00 38.32 38.64 1rck h ASN 97 CO 0.00 0.58 0.51 0.59 -0.37 0.00 0.00 177.43 178.74 1rck n ASN 98 N -3.25 1.86 -4.92 1.15 4.13 -1.06 -4.73 115.26 108.44 1rck n ASN 98 Ca 0.02 1.11 -0.29 0.00 1.68 0.00 0.00 54.58 57.10 1rck n ASN 98 Cb 0.76 -1.22 -0.04 0.00 -1.54 0.00 0.00 39.78 37.75 1rck n ASN 98 CO 0.00 0.00 0.00 -0.36 0.28 0.00 0.00 177.26 177.18 1rck s PHE 99 N 0.64 3.49 0.21 3.10 0.40 -1.26 -4.27 117.98 120.29 1rck s PHE 99 Ca 0.84 0.34 0.01 0.00 -0.60 0.00 0.00 56.93 57.53 1rck s PHE 99 Cb -0.92 -1.85 -0.05 0.00 0.51 0.00 0.00 43.02 40.71 1rck s PHE 99 CO 0.46 0.44 0.05 0.14 0.70 0.00 0.00 175.22 177.01 1rck s VAL 100 N -1.76 0.56 0.42 -0.44 -7.23 -0.55 -4.91 120.40 106.48 1rck s VAL 100 Ca 0.38 -1.99 -0.18 0.00 -1.81 0.00 0.00 61.98 58.39 1rck s VAL 100 Cb -0.12 -2.37 -0.09 0.00 0.56 0.00 0.00 36.38 34.36 1rck s VAL 100 CO 0.28 -0.23 0.88 -0.83 -0.31 0.00 0.00 175.10 174.89 1rck s GLY 101 N -3.23 2.27 0.21 2.32 0.00 -1.26 -0.69 107.32 106.94 1rck s GLY 101 Ca 0.31 0.21 0.02 0.00 0.00 0.00 0.00 44.72 45.26 1rck s GLY 101 CO 0.09 0.46 0.21 0.00 0.00 0.00 0.00 173.10 173.85 1rck s SER 103 N -2.27 6.81 -0.57 0.00 0.15 -1.09 -3.01 113.70 113.73 1rck s SER 103 Ca 0.16 2.52 -0.01 0.00 0.70 0.00 0.00 55.95 59.32 1rck s SER 103 Cb -0.01 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.66 1rck s SER 103 CO 0.10 -0.49 0.10 0.61 1.20 0.00 0.00 173.24 174.76 1rck n GLY 104 N 0.85 0.17 2.65 9.45 0.00 -1.25 -4.21 105.19 112.85 1rck n GLY 104 Ca 0.01 -0.53 -0.27 0.00 0.00 0.00 0.00 46.02 45.22 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 -2.54 0.16 0.00 2.61 2.01 -1.16 -4.71 115.64 112.00 1rck s THR 105 Ca 0.05 -0.42 0.00 0.00 0.31 0.00 0.00 61.69 61.63 1rck s THR 105 Cb -0.02 -0.82 0.00 0.00 0.01 0.00 0.00 72.50 71.67 1rck s THR 105 CO 0.06 -0.33 0.00 -3.20 -0.69 0.00 0.00 174.62 170.46