#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1roc n ALA 1 N 0.00 -0.29 -1.66 4.61 0.00 -1.26 -4.90 120.51 117.01 1roc n ALA 1 Ca 0.00 -0.38 -0.46 0.00 0.00 0.00 0.00 53.44 52.60 1roc n ALA 1 Cb 0.00 -2.22 -0.03 0.00 0.00 0.00 0.00 19.45 17.20 1roc n ALA 1 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1roc n SER 2 N -3.32 2.61 0.07 0.00 2.88 -1.26 -4.86 113.62 109.73 1roc n SER 2 Ca 0.13 1.13 -0.01 0.00 -1.33 0.00 0.00 58.87 58.79 1roc n SER 2 Cb 0.51 -1.40 0.28 0.00 -0.75 0.00 0.00 64.21 62.85 1roc n SER 2 CO 0.00 0.00 0.00 0.40 -1.23 0.00 0.00 175.04 174.21 1roc h ILE 3 N 3.10 1.24 -3.65 2.46 1.08 -1.94 -3.42 117.51 116.38 1roc h ILE 3 Ca -0.45 -1.13 -0.67 0.00 -0.39 0.00 0.00 64.86 62.22 1roc h ILE 3 Cb 1.28 1.35 -0.24 0.00 -3.07 0.00 0.00 36.82 36.14 1roc h ILE 3 CO 0.77 0.35 -0.75 -0.69 -0.69 0.00 0.00 178.15 177.14 1roc s VAL 4 N -4.53 3.19 -0.02 1.67 1.01 -1.26 -0.54 120.40 119.92 1roc s VAL 4 Ca -0.06 -0.65 0.07 0.00 0.00 0.00 0.00 61.98 61.34 1roc s VAL 4 Cb 0.14 -2.30 -0.02 0.00 0.00 0.00 0.00 36.38 34.20 1roc s VAL 4 CO 0.76 0.56 -0.22 -0.44 0.00 0.00 0.00 175.10 175.76 1roc s SER 5 N -0.23 2.61 -0.18 3.32 0.01 -0.68 -4.98 113.70 113.57 1roc s SER 5 Ca 0.01 -0.40 -0.26 0.00 1.31 0.00 0.00 55.95 56.61 1roc s SER 5 Cb -0.13 -0.29 -0.01 0.00 0.21 0.00 0.00 66.02 65.80 1roc s SER 5 CO 0.03 0.27 0.86 -0.22 0.41 0.00 0.00 173.24 174.59 1roc s LEU 6 N -0.52 4.16 -0.19 2.44 2.96 -1.26 -1.02 118.68 125.25 1roc s LEU 6 Ca 0.08 1.20 0.04 0.00 -0.22 0.00 0.00 54.13 55.23 1roc s LEU 6 Cb -0.09 -3.27 -0.14 0.00 0.50 0.00 0.00 46.19 43.19 1roc s LEU 6 CO -0.01 -0.44 -0.13 0.18 -1.32 0.00 0.00 176.35 174.64 1roc n LEU 7 N 5.40 2.33 -3.68 -0.68 4.77 0.22 -4.98 117.00 120.39 1roc n LEU 7 Ca 0.05 -0.08 -0.14 0.00 -0.03 0.00 0.00 56.01 55.81 1roc n LEU 7 Cb 0.48 -0.46 -0.08 0.00 -2.33 0.00 0.00 43.42 41.03 1roc n LEU 7 CO 0.49 0.74 0.18 -0.83 -1.33 0.00 0.00 177.39 176.64 1roc s GLY 8 N -5.71 -0.34 -0.10 -0.72 0.00 -0.41 -4.97 107.32 95.07 1roc s GLY 8 Ca -0.23 0.98 -0.06 0.00 0.00 0.00 0.00 44.72 45.41 1roc s GLY 8 CO 0.50 0.74 0.24 -1.50 0.00 0.00 0.00 173.10 173.08 1roc s ILE 9 N -0.69 -0.03 -0.11 0.90 2.07 -1.26 -0.90 121.20 121.18 1roc s ILE 9 Ca -0.08 0.12 0.01 0.00 -1.41 0.00 0.00 60.65 59.30 1roc s ILE 9 Cb -0.03 -0.37 0.02 0.00 0.13 0.00 0.00 42.46 42.20 1roc s ILE 9 CO 0.04 0.05 -0.15 -0.75 -1.91 0.00 0.00 174.94 172.23 1roc s LYS 10 N 1.07 2.16 -0.37 3.50 2.20 -0.08 -4.97 119.74 123.26 1roc s LYS 10 Ca -0.08 -0.54 -0.28 0.00 -0.36 0.00 0.00 55.97 54.71 1roc s LYS 10 Cb -0.09 -1.87 0.02 0.00 -1.51 0.00 0.00 37.83 34.38 1roc s LYS 10 CO -0.07 -0.09 1.06 0.08 -0.36 0.00 0.00 175.35 175.97 1roc s VAL 11 N 1.06 4.45 0.41 4.02 1.01 -1.26 -0.80 120.40 129.30 1roc s VAL 11 Ca -0.05 1.52 -0.04 0.00 0.00 0.00 0.00 61.98 63.41 1roc s VAL 11 Cb -0.15 -4.45 -0.04 0.00 0.00 0.00 0.00 36.38 31.75 1roc s VAL 11 CO -0.03 -0.62 0.69 -0.76 0.00 0.00 0.00 175.10 174.39 1roc s LEU 12 N 3.81 3.80 -1.08 3.92 1.43 0.02 -4.58 118.68 126.00 1roc s LEU 12 Ca 0.45 0.78 -0.21 0.00 -1.03 0.00 0.00 54.13 54.11 1roc s LEU 12 Cb -0.11 -3.68 0.02 0.00 0.03 0.00 0.00 46.19 42.44 1roc s LEU 12 CO 0.20 -0.44 0.71 0.59 0.23 0.00 0.00 176.35 177.64 1roc n ASN 13 N -1.91 -4.93 -3.80 2.29 3.02 -1.26 -4.49 115.26 104.17 1roc n ASN 13 Ca -0.01 -1.06 -0.16 0.00 -0.03 0.00 0.00 54.58 53.32 1roc n ASN 13 Cb 0.55 -2.48 -0.16 0.00 -0.61 0.00 0.00 39.78 37.08 1roc n ASN 13 CO 0.00 0.00 0.00 0.21 -2.62 0.00 0.00 177.26 174.85 1roc s ASN 14 N -3.36 0.22 1.10 6.41 2.47 -1.26 -4.30 114.94 116.21 1roc s ASN 14 Ca 0.36 0.01 -0.18 0.00 0.42 0.00 0.00 52.86 53.47 1roc s ASN 14 Cb -0.17 -0.13 0.25 0.00 -1.45 0.00 0.00 41.25 39.76 1roc s ASN 14 CO 0.91 -0.10 1.22 -2.16 -3.72 0.00 0.00 177.10 173.24 1roc s PRO 15 N 0.94 -0.42 0.21 0.43 0.04 -1.26 -5.04 135.00 129.89 1roc s PRO 15 Ca -0.09 -0.26 -0.23 0.00 0.04 0.00 0.00 61.00 60.46 1roc s PRO 15 Cb -0.12 -1.71 0.05 0.00 0.04 0.00 0.00 34.50 32.76 1roc s PRO 15 CO -0.02 -3.15 0.81 0.00 0.04 0.00 0.00 177.00 174.68 1roc s ALA 16 N -3.44 -1.45 0.49 8.56 0.00 -0.69 -4.98 121.76 120.24 1roc s ALA 16 Ca 0.73 -0.00 -0.21 0.00 0.00 0.00 0.00 51.96 52.47 1roc s ALA 16 Cb -0.06 0.75 -0.07 0.00 0.00 0.00 0.00 23.12 23.73 1roc s ALA 16 CO 0.55 -1.00 1.09 0.15 0.00 0.00 0.00 175.76 176.55 1roc s LYS 17 N -3.62 3.70 0.39 0.00 3.01 -1.26 -0.14 119.74 121.82 1roc s LYS 17 Ca 0.10 1.54 0.16 0.00 -1.01 0.00 0.00 55.97 56.77 1roc s LYS 17 Cb -0.04 -2.19 1.04 0.00 -1.01 0.00 0.00 37.83 35.63 1roc s LYS 17 CO 0.03 -0.55 1.82 0.35 0.51 0.00 0.00 175.35 177.51 1roc h PHE 18 N 1.67 0.66 -0.00 3.18 3.57 -1.74 -1.46 116.94 122.81 1roc h PHE 18 Ca -0.49 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.03 1roc h PHE 18 Cb 1.24 -0.20 0.00 0.00 2.79 0.00 0.00 35.95 39.78 1roc h PHE 18 CO 0.54 0.14 -0.10 0.25 -2.23 0.00 0.00 178.31 176.91 1roc n THR 19 N -4.58 0.00 -2.42 4.41 -2.24 -1.26 -4.73 114.28 103.46 1roc n THR 19 Ca 0.22 -0.05 -0.35 0.00 -2.27 0.00 0.00 64.05 61.60 1roc n THR 19 Cb 0.73 -0.15 -0.02 0.00 -2.10 0.00 0.00 70.33 68.80 1roc n THR 19 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1roc s ASP 20 N -2.51 6.09 0.62 3.42 1.01 -0.55 -4.63 116.67 120.11 1roc s ASP 20 Ca 0.28 2.04 -0.19 0.00 0.71 0.00 0.00 52.55 55.40 1roc s ASP 20 Cb 0.20 -2.57 -0.02 0.00 1.01 0.00 0.00 42.92 41.54 1roc s ASP 20 CO 0.48 -0.96 1.27 -2.84 0.21 0.00 0.00 175.17 173.34 1roc s PRO 21 N -3.22 2.77 0.27 8.23 0.02 -1.26 -4.33 135.00 137.48 1roc s PRO 21 Ca 0.69 2.01 -0.29 0.00 0.02 0.00 0.00 61.00 63.43 1roc s PRO 21 Cb -0.20 -1.93 -0.09 0.00 0.02 0.00 0.00 34.50 32.30 1roc s PRO 21 CO 0.23 -1.41 0.99 0.71 -0.33 0.00 0.00 177.00 177.19 1roc s TYR 22 N -1.44 3.81 -0.05 6.54 2.02 0.34 -4.90 117.35 123.66 1roc s TYR 22 Ca 0.79 1.83 -0.02 0.00 -0.37 0.00 0.00 57.07 59.31 1roc s TYR 22 Cb -0.36 -3.06 0.04 0.00 -0.40 0.00 0.00 41.96 38.18 1roc s TYR 22 CO 0.38 0.11 0.10 -1.21 -1.57 0.00 0.00 175.55 173.36 1roc s GLU 23 N -1.43 -0.02 -0.06 -0.62 2.02 -1.26 -1.55 118.70 115.78 1roc s GLU 23 Ca 0.44 0.40 0.03 0.00 0.02 0.00 0.00 54.97 55.86 1roc s GLU 23 Cb -0.26 -0.34 0.01 0.00 0.10 0.00 0.00 34.13 33.63 1roc s GLU 23 CO 0.33 -0.27 -0.15 -0.06 0.02 0.00 0.00 175.26 175.13 1roc s PHE 24 N 1.86 1.64 -0.30 1.61 0.08 0.13 -0.80 117.98 122.20 1roc s PHE 24 Ca -0.00 -0.57 -0.15 0.00 0.12 0.00 0.00 56.93 56.33 1roc s PHE 24 Cb -0.12 -1.15 -0.03 0.00 -0.57 0.00 0.00 43.02 41.15 1roc s PHE 24 CO -0.04 -0.26 0.37 -2.00 -0.10 0.00 0.00 175.22 173.19 1roc s GLU 25 N 0.43 3.83 -0.10 0.44 2.12 0.02 -0.27 118.70 125.18 1roc s GLU 25 Ca -0.12 -0.15 0.04 0.00 0.36 0.00 0.00 54.97 55.09 1roc s GLU 25 Cb -0.15 -3.72 -0.00 0.00 0.26 0.00 0.00 34.13 30.52 1roc s GLU 25 CO 0.04 -0.38 -0.22 0.42 -0.54 0.00 0.00 175.26 174.58 1roc s ILE 26 N 2.06 2.26 -0.14 -3.70 1.01 0.03 -0.90 121.20 121.82 1roc s ILE 26 Ca 0.14 -0.95 0.01 0.00 0.00 0.00 0.00 60.65 59.84 1roc s ILE 26 Cb -0.16 -1.88 -0.00 0.00 0.01 0.00 0.00 42.46 40.43 1roc s ILE 26 CO 0.11 0.56 -0.17 -0.89 0.00 0.00 0.00 174.94 174.54 1roc s THR 27 N 0.25 2.56 0.11 2.92 2.01 -0.08 -1.47 115.64 121.94 1roc s THR 27 Ca -0.15 -0.82 -0.01 0.00 0.31 0.00 0.00 61.69 61.02 1roc s THR 27 Cb -0.17 -2.06 -0.04 0.00 0.01 0.00 0.00 72.50 70.24 1roc s THR 27 CO 0.07 0.53 0.04 0.72 -0.69 0.00 0.00 174.62 175.29 1roc s PHE 28 N 0.69 0.74 0.15 4.92 -0.12 -0.34 -0.61 117.98 123.41 1roc s PHE 28 Ca -0.08 -1.16 0.09 0.00 -0.05 0.00 0.00 56.93 55.73 1roc s PHE 28 Cb -0.16 -0.43 -0.04 0.00 -0.63 0.00 0.00 43.02 41.76 1roc s PHE 28 CO 0.02 -0.49 -0.20 -1.83 -0.05 0.00 0.00 175.22 172.66 1roc s GLU 29 N -4.01 1.29 -0.10 1.99 -1.05 -0.19 -0.40 118.70 116.23 1roc s GLU 29 Ca 0.19 -1.37 -0.00 0.00 -0.15 0.00 0.00 54.97 53.64 1roc s GLU 29 Cb 0.07 -1.46 0.02 0.00 -0.44 0.00 0.00 34.13 32.33 1roc s GLU 29 CO -0.02 0.31 -0.08 0.00 0.95 0.00 0.00 175.26 176.43 1roc h LEU 31 N 7.99 0.00 -7.93 0.00 3.38 -1.13 0.08 115.31 117.70 1roc h LEU 31 Ca -0.30 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.58 1roc h LEU 31 Cb 1.14 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 41.76 1roc h LEU 31 CO 0.42 0.86 -0.33 -1.83 0.09 0.00 0.00 178.44 177.65 1roc s GLU 32 N -2.77 1.03 0.29 1.13 -1.05 -1.26 -4.86 118.70 111.20 1roc s GLU 32 Ca 0.01 -1.06 -0.30 0.00 -0.15 0.00 0.00 54.97 53.47 1roc s GLU 32 Cb 0.09 0.37 -0.12 0.00 -0.44 0.00 0.00 34.13 34.03 1roc s GLU 32 CO 0.80 -0.36 1.54 0.45 0.95 0.00 0.00 175.26 178.64 1roc n SER 33 N -0.15 3.55 -4.43 0.83 2.88 -1.26 -4.86 113.62 110.18 1roc n SER 33 Ca -0.11 1.15 -0.30 0.00 -1.33 0.00 0.00 58.87 58.28 1roc n SER 33 Cb 0.63 -1.55 -0.13 0.00 -0.75 0.00 0.00 64.21 62.41 1roc n SER 33 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 1roc s LEU 34 N -0.43 2.49 0.19 2.46 1.43 -1.26 -5.04 118.68 118.52 1roc s LEU 34 Ca 0.64 -0.52 -0.08 0.00 -1.03 0.00 0.00 54.13 53.14 1roc s LEU 34 Cb -0.53 -1.44 0.10 0.00 0.03 0.00 0.00 46.19 44.35 1roc s LEU 34 CO 0.50 0.24 1.62 0.50 0.23 0.00 0.00 176.35 179.44 1roc h LYS 35 N 4.39 0.96 -6.15 1.70 3.64 -1.98 -3.45 116.57 115.68 1roc h LYS 35 Ca -0.48 -0.35 -0.59 0.00 -1.27 0.00 0.00 60.65 57.96 1roc h LYS 35 Cb 1.16 -0.06 -0.07 0.00 -0.41 0.00 0.00 32.23 32.85 1roc h LYS 35 CO 0.45 1.02 -0.56 -1.01 -2.27 0.00 0.00 179.45 177.09 1roc s HIS 36 N -4.82 3.23 0.95 1.91 3.76 -1.26 -5.07 115.29 113.99 1roc s HIS 36 Ca -0.11 0.04 -0.11 0.00 -0.15 0.00 0.00 55.06 54.73 1roc s HIS 36 Cb 0.13 -1.58 0.16 0.00 1.11 0.00 0.00 32.58 32.40 1roc s HIS 36 CO 0.85 0.52 1.09 -0.51 -0.85 0.00 0.00 174.74 175.85 1roc s ASP 37 N -2.89 2.95 0.07 1.40 1.01 -1.26 -4.82 116.67 113.12 1roc s ASP 37 Ca 0.31 1.61 -0.16 0.00 0.71 0.00 0.00 52.55 55.03 1roc s ASP 37 Cb -0.11 -2.27 -0.06 0.00 1.01 0.00 0.00 42.92 41.49 1roc s ASP 37 CO 0.24 -2.99 0.50 -0.76 0.21 0.00 0.00 175.17 172.37 1roc s LEU 38 N -6.46 4.45 -0.35 1.23 1.43 0.83 -4.51 118.68 115.30 1roc s LEU 38 Ca 0.65 1.09 -0.06 0.00 -1.03 0.00 0.00 54.13 54.78 1roc s LEU 38 Cb -0.20 -2.91 0.06 0.00 0.03 0.00 0.00 46.19 43.17 1roc s LEU 38 CO 0.58 0.24 0.12 -0.70 0.23 0.00 0.00 176.35 176.82 1roc s GLU 39 N -1.39 2.51 -0.06 1.70 2.12 -0.26 0.10 118.70 123.42 1roc s GLU 39 Ca 0.30 -1.32 -0.15 0.00 0.36 0.00 0.00 54.97 54.16 1roc s GLU 39 Cb -0.17 -3.47 -0.05 0.00 0.26 0.00 0.00 34.13 30.69 1roc s GLU 39 CO 0.17 -0.75 0.39 -1.58 -0.54 0.00 0.00 175.26 172.95 1roc s TRP 40 N 1.35 3.64 0.04 5.30 0.52 -0.42 -1.02 118.94 128.34 1roc s TRP 40 Ca -0.00 0.88 -0.02 0.00 0.02 0.00 0.00 56.10 56.98 1roc s TRP 40 Cb -0.20 -2.33 -0.03 0.00 -1.15 0.00 0.00 33.47 29.76 1roc s TRP 40 CO 0.01 0.49 -0.00 -1.59 0.02 0.00 0.00 176.95 175.88 1roc s LYS 41 N -0.49 0.53 -0.11 4.98 -2.85 -0.08 -0.43 119.74 121.29 1roc s LYS 41 Ca 0.22 -0.97 0.03 0.00 -1.00 0.00 0.00 55.97 54.25 1roc s LYS 41 Cb -0.16 0.19 0.01 0.00 -2.06 0.00 0.00 37.83 35.81 1roc s LYS 41 CO 0.11 -0.10 -0.20 -1.17 0.10 0.00 0.00 175.35 174.08 1roc s LEU 42 N -2.40 1.95 -0.14 2.77 2.96 -0.81 -0.98 118.68 122.03 1roc s LEU 42 Ca -0.01 -0.50 0.00 0.00 -0.22 0.00 0.00 54.13 53.40 1roc s LEU 42 Cb 0.02 -1.26 -0.01 0.00 0.50 0.00 0.00 46.19 45.44 1roc s LEU 42 CO -0.07 0.09 -0.14 -0.89 -1.32 0.00 0.00 176.35 174.02 1roc s THR 43 N 0.65 2.88 -0.51 3.68 2.01 0.12 -0.58 115.64 123.88 1roc s THR 43 Ca -0.13 -0.71 -0.21 0.00 0.31 0.00 0.00 61.69 60.95 1roc s THR 43 Cb -0.16 -2.21 0.05 0.00 0.01 0.00 0.00 72.50 70.19 1roc s THR 43 CO 0.03 0.52 0.71 -0.47 -0.69 0.00 0.00 174.62 174.72 1roc s TYR 44 N 0.53 2.98 0.21 4.92 6.14 0.40 -0.98 117.35 131.55 1roc s TYR 44 Ca -0.09 -0.34 -0.05 0.00 0.64 0.00 0.00 57.07 57.22 1roc s TYR 44 Cb -0.16 -3.66 0.17 0.00 0.42 0.00 0.00 41.96 38.73 1roc s TYR 44 CO 0.04 -1.10 1.63 0.28 0.64 0.00 0.00 175.55 177.04 1roc h VAL 45 N 5.91 1.27 0.00 3.14 2.07 -1.55 -1.41 116.25 125.67 1roc h VAL 45 Ca -0.27 -1.30 0.00 0.00 0.82 0.00 0.00 66.70 65.95 1roc h VAL 45 Cb 1.09 1.14 0.00 0.00 -1.52 0.00 0.00 31.29 32.00 1roc h VAL 45 CO 0.99 0.44 0.00 0.61 0.02 0.00 0.00 177.57 179.63 1roc n GLY 46 N -0.27 1.47 2.93 2.17 0.00 -1.26 -1.03 105.19 109.19 1roc n GLY 46 Ca 0.01 -0.65 -0.22 0.00 0.00 0.00 0.00 46.02 45.15 1roc n GLY 46 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1roc s SER 47 N -4.00 1.41 0.60 1.61 0.01 -1.26 -4.74 113.70 107.33 1roc s SER 47 Ca 0.00 -0.20 0.36 0.00 1.31 0.00 0.00 55.95 57.42 1roc s SER 47 Cb 0.00 -0.61 1.95 0.00 0.21 0.00 0.00 66.02 67.56 1roc s SER 47 CO 0.00 -0.05 2.24 0.77 0.41 0.00 0.00 173.24 176.61 1roc h SER 48 N 7.33 0.00 1.17 2.44 4.64 -1.99 -1.92 113.55 125.22 1roc h SER 48 Ca -0.33 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.99 1roc h SER 48 Cb 1.16 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.25 1roc h SER 48 CO 0.45 0.03 0.00 -2.11 -0.87 0.00 0.00 176.83 174.32 1roc n ARG 49 N -3.41 0.24 -2.31 4.77 1.85 -1.26 -4.90 116.66 111.64 1roc n ARG 49 Ca -0.02 0.31 -0.08 0.00 -1.00 0.00 0.00 57.85 57.06 1roc n ARG 49 Cb 0.14 -1.85 -0.00 0.00 -1.05 0.00 0.00 32.46 29.69 1roc n ARG 49 CO 0.00 0.00 0.00 -1.13 -0.01 0.00 0.00 177.63 176.49 1roc n SER 50 N -2.28 1.72 -1.63 2.89 3.41 -0.72 -5.03 113.62 111.99 1roc n SER 50 Ca 0.04 -1.56 0.08 0.00 -0.26 0.00 0.00 58.87 57.17 1roc n SER 50 Cb 0.35 0.02 0.35 0.00 -0.26 0.00 0.00 64.21 64.67 1roc n SER 50 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 1roc n LEU 51 N 0.00 4.86 -0.95 1.04 4.77 -1.26 -4.42 117.00 121.04 1roc n LEU 51 Ca -0.02 -2.46 0.10 0.00 -0.03 0.00 0.00 56.01 53.60 1roc n LEU 51 Cb 0.18 -0.61 0.16 0.00 -2.33 0.00 0.00 43.42 40.82 1roc n LEU 51 CO 0.10 0.71 0.63 -0.90 -1.33 0.00 0.00 177.39 176.60 1roc n ASP 52 N 0.89 3.06 -4.83 -1.43 5.75 -1.26 -5.03 116.55 113.71 1roc n ASP 52 Ca 0.25 -1.90 -0.33 0.00 -0.01 0.00 0.00 54.79 52.79 1roc n ASP 52 Cb 0.95 -0.15 -0.07 0.00 -1.03 0.00 0.00 41.12 40.83 1roc n ASP 52 CO 0.00 0.00 0.00 -1.38 -0.11 0.00 0.00 177.20 175.71 1roc s HIS 53 N -1.45 3.38 -1.47 2.11 -3.43 -1.26 -4.03 115.29 109.14 1roc s HIS 53 Ca 0.31 1.47 -0.10 0.00 -0.80 0.00 0.00 55.06 55.94 1roc s HIS 53 Cb 0.19 -2.73 0.06 0.00 -1.43 0.00 0.00 32.58 28.67 1roc s HIS 53 CO 0.27 0.02 0.89 -0.25 -2.00 0.00 0.00 174.74 173.67 1roc n ASP 54 N -0.36 -3.71 -4.68 7.38 8.00 -0.20 -4.93 116.55 118.06 1roc n ASP 54 Ca 0.05 -0.79 -0.40 0.00 0.71 0.00 0.00 54.79 54.35 1roc n ASP 54 Cb 0.53 -3.92 -0.05 0.00 -0.02 0.00 0.00 41.12 37.66 1roc n ASP 54 CO 0.00 0.00 0.00 -1.10 -0.39 0.00 0.00 177.20 175.71 1roc s GLN 55 N -6.44 4.29 -0.55 -1.24 -0.21 -0.58 -4.90 119.66 110.02 1roc s GLN 55 Ca 0.47 0.80 -0.28 0.00 0.02 0.00 0.00 55.36 56.36 1roc s GLN 55 Cb -0.23 -3.55 0.03 0.00 1.00 0.00 0.00 33.01 30.26 1roc s GLN 55 CO 0.83 -0.20 1.17 -2.00 -2.12 0.00 0.00 175.29 172.97 1roc s GLU 56 N 1.75 3.56 -0.01 2.91 2.12 -1.26 -0.45 118.70 127.31 1roc s GLU 56 Ca 0.33 0.32 -0.26 0.00 0.36 0.00 0.00 54.97 55.73 1roc s GLU 56 Cb -0.16 -3.99 -0.20 0.00 0.26 0.00 0.00 34.13 30.04 1roc s GLU 56 CO 0.12 -1.60 1.30 -0.07 -0.54 0.00 0.00 175.26 174.47 1roc h LEU 57 N 11.73 -0.00 -7.27 2.70 3.38 -1.20 -3.48 115.31 121.17 1roc h LEU 57 Ca -0.24 -0.45 0.05 0.00 0.09 0.00 0.00 57.88 57.33 1roc h LEU 57 Cb 1.06 0.00 -0.11 0.00 0.09 0.00 0.00 40.66 41.70 1roc h LEU 57 CO 1.17 0.45 0.32 -0.62 0.09 0.00 0.00 178.44 179.85 1roc s ASP 58 N -5.65 -0.41 0.04 -0.43 -1.08 -1.23 -4.86 116.67 103.04 1roc s ASP 58 Ca -0.16 -0.17 -0.00 0.00 -0.52 0.00 0.00 52.55 51.71 1roc s ASP 58 Cb 0.02 0.56 -0.03 0.00 -1.46 0.00 0.00 42.92 42.01 1roc s ASP 58 CO 0.67 -0.95 -0.04 -0.94 0.52 0.00 0.00 175.17 174.44 1roc s SER 59 N -2.74 0.43 -0.04 -0.34 1.04 -1.26 -1.92 113.70 108.86 1roc s SER 59 Ca 0.05 -0.69 0.01 0.00 0.48 0.00 0.00 55.95 55.81 1roc s SER 59 Cb -0.02 0.12 0.02 0.00 0.10 0.00 0.00 66.02 66.24 1roc s SER 59 CO -0.06 -0.39 -0.05 -0.51 0.98 0.00 0.00 173.24 173.20 1roc s ILE 60 N -2.34 0.56 -0.27 -1.02 2.07 0.42 -4.98 121.20 115.64 1roc s ILE 60 Ca -0.07 -0.15 -0.25 0.00 -1.41 0.00 0.00 60.65 58.77 1roc s ILE 60 Cb -0.04 -0.57 0.00 0.00 0.13 0.00 0.00 42.46 41.99 1roc s ILE 60 CO -0.04 0.22 0.87 -0.76 -1.91 0.00 0.00 174.94 173.33 1roc s LEU 61 N 0.78 4.07 -0.28 8.50 1.43 -1.26 -1.30 118.68 130.61 1roc s LEU 61 Ca -0.11 0.97 -0.03 0.00 -1.03 0.00 0.00 54.13 53.94 1roc s LEU 61 Cb -0.13 -3.24 0.03 0.00 0.03 0.00 0.00 46.19 42.87 1roc s LEU 61 CO 0.00 -0.61 -0.01 -0.69 0.23 0.00 0.00 176.35 175.27 1roc s VAL 62 N 3.02 3.11 0.00 -1.59 1.01 0.12 -4.94 120.40 121.13 1roc s VAL 62 Ca 0.37 -1.11 0.00 0.00 0.00 0.00 0.00 61.98 61.23 1roc s VAL 62 Cb -0.14 -2.67 0.00 0.00 0.00 0.00 0.00 36.38 33.57 1roc s VAL 62 CO 0.10 0.05 0.00 0.61 0.00 0.00 0.00 175.10 175.86 1roc n GLY 63 N 4.69 0.67 3.74 4.51 0.00 -1.26 -0.12 105.19 117.42 1roc n GLY 63 Ca -0.15 -1.59 -0.41 0.00 0.00 0.00 0.00 46.02 43.87 1roc n GLY 63 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 1roc s PRO 64 N -1.61 4.31 -0.19 1.61 0.02 -1.26 -4.97 135.00 132.90 1roc s PRO 64 Ca 0.00 2.22 -0.21 0.00 0.02 0.00 0.00 61.00 63.03 1roc s PRO 64 Cb 0.00 -3.14 -0.03 0.00 0.02 0.00 0.00 34.50 31.36 1roc s PRO 64 CO 0.00 -0.36 0.63 0.08 -0.33 0.00 0.00 177.00 177.02 1roc s VAL 65 N 0.02 5.02 0.16 3.83 1.01 -1.26 -5.00 120.40 124.18 1roc s VAL 65 Ca 0.58 1.19 -0.31 0.00 0.00 0.00 0.00 61.98 63.44 1roc s VAL 65 Cb -0.40 -3.95 -0.08 0.00 0.00 0.00 0.00 36.38 31.95 1roc s VAL 65 CO 0.42 0.12 1.36 -2.16 0.00 0.00 0.00 175.10 174.83 1roc s PRO 66 N 1.87 4.34 0.20 2.72 0.04 -1.26 -4.75 135.00 138.16 1roc s PRO 66 Ca 0.29 2.08 -0.33 0.00 0.04 0.00 0.00 61.00 63.08 1roc s PRO 66 Cb -0.16 -3.22 -0.13 0.00 0.04 0.00 0.00 34.50 31.03 1roc s PRO 66 CO 0.10 -0.36 1.59 0.28 0.04 0.00 0.00 177.00 178.65 1roc n VAL 67 N 3.33 0.27 0.00 -0.36 0.31 -1.26 -4.67 118.33 115.95 1roc n VAL 67 Ca 0.09 -0.07 0.00 0.00 -0.01 0.00 0.00 64.34 64.35 1roc n VAL 67 Cb 0.42 -1.69 0.00 0.00 -0.91 0.00 0.00 33.84 31.66 1roc n VAL 67 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1roc n GLY 68 N 3.21 0.61 3.74 2.92 0.00 0.01 -4.97 105.19 110.71 1roc n GLY 68 Ca 0.15 -2.20 -0.41 0.00 0.00 0.00 0.00 46.02 43.56 1roc n GLY 68 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1roc s VAL 69 N -0.53 4.36 0.07 1.61 1.01 -1.26 -1.30 120.40 124.36 1roc s VAL 69 Ca 0.00 2.03 0.05 0.00 0.00 0.00 0.00 61.98 64.06 1roc s VAL 69 Cb 0.00 -4.30 -0.03 0.00 0.00 0.00 0.00 36.38 32.05 1roc s VAL 69 CO 0.00 0.39 -0.14 0.20 0.00 0.00 0.00 175.10 175.56 1roc s ASN 70 N -0.47 1.65 -0.06 3.32 0.01 0.47 -4.99 114.94 114.86 1roc s ASN 70 Ca 0.44 -0.62 -0.04 0.00 -0.71 0.00 0.00 52.86 51.93 1roc s ASN 70 Cb -0.24 -0.05 0.03 0.00 0.41 0.00 0.00 41.25 41.40 1roc s ASN 70 CO 0.30 -0.09 0.14 -0.75 -1.51 0.00 0.00 177.10 175.20 1roc s LYS 71 N -1.77 0.12 0.20 -0.60 2.20 -1.26 -1.20 119.74 117.43 1roc s LYS 71 Ca -0.02 0.31 -0.15 0.00 -0.36 0.00 0.00 55.97 55.75 1roc s LYS 71 Cb -0.10 -0.08 0.01 0.00 -1.51 0.00 0.00 37.83 36.16 1roc s LYS 71 CO 0.02 -0.11 0.47 -0.59 -0.36 0.00 0.00 175.35 174.79 1roc s PHE 72 N 0.75 0.09 -0.22 4.03 -0.71 -0.54 -5.00 117.98 116.38 1roc s PHE 72 Ca -0.06 -0.45 -0.09 0.00 -1.04 0.00 0.00 56.93 55.30 1roc s PHE 72 Cb -0.07 0.27 -0.04 0.00 -1.21 0.00 0.00 43.02 41.97 1roc s PHE 72 CO -0.04 -0.91 0.10 0.08 -1.34 0.00 0.00 175.22 173.12 1roc s VAL 73 N -3.93 4.91 -0.28 -2.49 1.01 -1.26 -0.79 120.40 117.58 1roc s VAL 73 Ca 0.14 0.02 -0.15 0.00 0.00 0.00 0.00 61.98 61.99 1roc s VAL 73 Cb -0.00 -3.27 -0.03 0.00 0.00 0.00 0.00 36.38 33.08 1roc s VAL 73 CO 0.01 0.39 0.38 0.12 0.00 0.00 0.00 175.10 175.99 1roc s PHE 74 N 0.93 3.24 0.00 5.22 5.36 0.63 -4.94 117.98 128.42 1roc s PHE 74 Ca 0.05 0.37 0.08 0.00 -0.96 0.00 0.00 56.93 56.47 1roc s PHE 74 Cb -0.14 -2.59 -0.02 0.00 -0.34 0.00 0.00 43.02 39.93 1roc s PHE 74 CO 0.03 -0.26 -0.25 0.45 -1.46 0.00 0.00 175.22 173.73 1roc s SER 75 N 1.65 3.18 -0.12 6.13 0.15 -1.26 -0.69 113.70 122.74 1roc s SER 75 Ca 0.15 -0.49 -0.09 0.00 0.70 0.00 0.00 55.95 56.22 1roc s SER 75 Cb -0.16 -0.36 0.04 0.00 -1.71 0.00 0.00 66.02 63.83 1roc s SER 75 CO 0.10 0.30 0.31 0.00 1.20 0.00 0.00 173.24 175.15 1roc s ALA 76 N -0.69 -0.76 0.61 5.45 0.00 -0.60 -4.96 121.76 120.80 1roc s ALA 76 Ca 0.11 1.01 -0.18 0.00 0.00 0.00 0.00 51.96 52.90 1roc s ALA 76 Cb -0.10 -0.61 -0.03 0.00 0.00 0.00 0.00 23.12 22.38 1roc s ALA 76 CO 0.00 -0.18 1.19 -0.51 0.00 0.00 0.00 175.76 176.27 1roc s ASP 77 N 0.65 5.15 0.86 0.00 1.01 -1.26 -0.50 116.67 122.57 1roc s ASP 77 Ca -0.04 2.34 -0.11 0.00 0.71 0.00 0.00 52.55 55.44 1roc s ASP 77 Cb -0.05 -2.59 0.11 0.00 1.01 0.00 0.00 42.92 41.39 1roc s ASP 77 CO -0.04 -1.62 1.09 -2.16 0.21 0.00 0.00 175.17 172.65 1roc s PRO 78 N -3.44 1.52 0.94 8.23 0.04 -1.26 -4.83 135.00 136.21 1roc s PRO 78 Ca 0.76 0.88 -0.12 0.00 0.04 0.00 0.00 61.00 62.56 1roc s PRO 78 Cb -0.29 -1.83 0.16 0.00 0.04 0.00 0.00 34.50 32.57 1roc s PRO 78 CO 0.34 -2.08 1.09 -1.25 0.04 0.00 0.00 177.00 175.15 1roc s PRO 79 N -4.94 0.86 0.09 0.56 0.04 -1.26 -4.92 135.00 125.43 1roc s PRO 79 Ca 0.63 0.72 -0.34 0.00 0.04 0.00 0.00 61.00 62.05 1roc s PRO 79 Cb -0.18 -1.77 -0.13 0.00 0.04 0.00 0.00 34.50 32.46 1roc s PRO 79 CO 0.57 -2.49 1.67 0.45 0.04 0.00 0.00 177.00 177.23 1roc n SER 80 N -4.04 3.20 0.18 6.66 2.88 -1.26 -4.85 113.62 116.39 1roc n SER 80 Ca 0.06 1.05 0.18 0.00 -1.33 0.00 0.00 58.87 58.83 1roc n SER 80 Cb 0.56 -1.41 0.81 0.00 -0.75 0.00 0.00 64.21 63.41 1roc n SER 80 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1roc h ALA 81 N 6.90 1.88 0.00 -1.46 0.00 -1.99 -2.70 119.26 121.89 1roc h ALA 81 Ca -0.46 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1roc h ALA 81 Cb 1.26 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1roc h ALA 81 CO 0.91 -0.36 0.00 0.93 0.00 0.00 0.00 179.25 180.73 1roc h GLU 82 N 0.00 0.00 -0.01 0.00 5.08 -1.97 -3.13 114.58 114.56 1roc h GLU 82 Ca 0.11 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 1roc h GLU 82 Cb 0.59 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.84 1roc h GLU 82 CO -0.00 0.00 -0.25 1.28 -1.00 0.00 0.00 179.01 179.04 1roc n LEU 83 N -2.49 1.58 -4.67 1.33 4.77 -1.02 -4.98 117.00 111.52 1roc n LEU 83 Ca 0.01 -0.80 -0.42 0.00 -0.03 0.00 0.00 56.01 54.77 1roc n LEU 83 Cb 0.19 0.00 -0.03 0.00 -2.33 0.00 0.00 43.42 41.24 1roc n LEU 83 CO 0.19 0.30 0.71 -0.63 -1.33 0.00 0.00 177.39 176.63 1roc s ILE 84 N -1.63 4.82 0.47 -0.08 -1.09 -1.18 -4.43 121.20 118.08 1roc s ILE 84 Ca 0.12 1.81 -0.07 0.00 -2.23 0.00 0.00 60.65 60.28 1roc s ILE 84 Cb 0.11 -4.21 -0.05 0.00 -1.58 0.00 0.00 42.46 36.73 1roc s ILE 84 CO 0.32 -0.01 0.80 -2.16 -1.23 0.00 0.00 174.94 172.66 1roc s PRO 85 N 2.29 3.62 0.59 2.79 0.04 -1.26 -4.69 135.00 138.38 1roc s PRO 85 Ca 0.42 0.34 0.31 0.00 0.04 0.00 0.00 61.00 62.11 1roc s PRO 85 Cb -0.17 -2.35 1.82 0.00 0.04 0.00 0.00 34.50 33.84 1roc s PRO 85 CO 0.13 -0.19 2.23 0.00 0.04 0.00 0.00 177.00 179.22 1roc h ALA 86 N 0.50 1.42 0.00 8.56 0.00 -1.91 -2.57 119.26 125.26 1roc h ALA 86 Ca -0.47 -0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.42 1roc h ALA 86 Cb 1.20 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.98 1roc h ALA 86 CO 0.62 0.03 -0.02 0.66 0.00 0.00 0.00 179.25 180.54 1roc h SER 87 N 0.00 0.00 0.74 0.00 4.64 -1.97 -2.69 113.55 114.27 1roc h SER 87 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1roc h SER 87 Cb 0.07 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.16 1roc h SER 87 CO 0.00 0.02 0.00 -0.62 -0.87 0.00 0.00 176.83 175.36 1roc n GLU 88 N -3.21 0.05 0.04 4.77 1.02 -0.97 -1.66 120.64 120.68 1roc n GLU 88 Ca -0.02 0.10 -0.15 0.00 -0.02 0.00 0.00 57.16 57.07 1roc n GLU 88 Cb 0.18 -1.50 -0.14 0.00 -0.02 0.00 0.00 31.44 29.96 1roc n GLU 88 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1roc h LEU 89 N 0.00 0.30 -0.08 -4.62 -0.00 -1.69 -3.40 115.31 105.81 1roc h LEU 89 Ca 0.00 -0.46 -0.03 0.00 -0.00 0.00 0.00 57.88 57.39 1roc h LEU 89 Cb 0.37 -0.10 -0.00 0.00 -0.00 0.00 0.00 40.66 40.93 1roc h LEU 89 CO 0.00 1.39 -0.08 0.58 -0.00 0.00 0.00 178.44 180.33 1roc h VAL 90 N 0.05 1.36 -3.27 1.22 2.07 -1.40 -3.44 116.25 112.86 1roc h VAL 90 Ca -0.26 -1.23 -0.65 0.00 0.82 0.00 0.00 66.70 65.39 1roc h VAL 90 Cb 2.00 2.00 -0.16 0.00 -1.52 0.00 0.00 31.29 33.61 1roc h VAL 90 CO 0.14 0.34 -0.77 -0.44 0.02 0.00 0.00 177.57 176.86 1roc s SER 91 N -5.93 3.98 0.60 0.57 0.01 -0.66 -5.09 113.70 107.19 1roc s SER 91 Ca -0.15 -0.63 -0.19 0.00 1.31 0.00 0.00 55.95 56.30 1roc s SER 91 Cb 0.04 -0.58 -0.03 0.00 0.21 0.00 0.00 66.02 65.66 1roc s SER 91 CO 0.72 0.13 1.23 0.68 0.41 0.00 0.00 173.24 176.41 1roc s VAL 92 N -1.52 2.48 0.50 3.43 -7.23 -1.26 -4.59 120.40 112.21 1roc s VAL 92 Ca 0.22 0.30 0.03 0.00 -1.81 0.00 0.00 61.98 60.72 1roc s VAL 92 Cb -0.09 -3.12 -0.01 0.00 0.56 0.00 0.00 36.38 33.72 1roc s VAL 92 CO 0.13 -0.06 0.11 0.42 -0.31 0.00 0.00 175.10 175.38 1roc s THR 93 N -1.54 1.44 -0.02 5.32 -4.23 -0.60 -4.91 115.64 111.10 1roc s THR 93 Ca 0.79 -1.86 0.06 0.00 -1.18 0.00 0.00 61.69 59.50 1roc s THR 93 Cb -0.32 -2.30 -0.01 0.00 1.34 0.00 0.00 72.50 71.21 1roc s THR 93 CO 0.35 0.00 -0.19 -0.69 -0.54 0.00 0.00 174.62 173.55 1roc s VAL 94 N -2.82 1.49 0.01 2.29 1.01 -1.26 -0.19 120.40 120.93 1roc s VAL 94 Ca 0.18 -0.80 0.07 0.00 0.00 0.00 0.00 61.98 61.43 1roc s VAL 94 Cb 0.02 -1.24 -0.03 0.00 0.00 0.00 0.00 36.38 35.13 1roc s VAL 94 CO 0.10 0.42 -0.20 0.27 0.00 0.00 0.00 175.10 175.69 1roc s ILE 95 N -0.38 2.63 -0.17 2.22 -4.36 -0.53 -1.49 121.20 119.11 1roc s ILE 95 Ca 0.06 -1.12 0.01 0.00 -0.26 0.00 0.00 60.65 59.34 1roc s ILE 95 Cb -0.08 -2.05 0.03 0.00 1.25 0.00 0.00 42.46 41.61 1roc s ILE 95 CO -0.00 0.43 -0.15 -0.76 0.24 0.00 0.00 174.94 174.69 1roc s LEU 96 N -1.15 2.02 -0.25 0.37 1.43 -0.15 -1.19 118.68 119.77 1roc s LEU 96 Ca 0.13 -0.65 -0.11 0.00 -1.03 0.00 0.00 54.13 52.47 1roc s LEU 96 Cb -0.10 -1.31 -0.05 0.00 0.03 0.00 0.00 46.19 44.75 1roc s LEU 96 CO 0.03 -0.06 0.17 -0.22 0.23 0.00 0.00 176.35 176.50 1roc s LEU 97 N 1.38 4.09 0.11 1.79 2.96 0.11 -0.70 118.68 128.42 1roc s LEU 97 Ca 0.03 0.09 0.03 0.00 -0.22 0.00 0.00 54.13 54.06 1roc s LEU 97 Cb -0.14 -2.12 -0.04 0.00 0.50 0.00 0.00 46.19 44.39 1roc s LEU 97 CO -0.11 0.03 -0.09 -0.94 -1.32 0.00 0.00 176.35 173.92 1roc s SER 98 N 1.24 1.44 -0.02 3.68 1.04 -0.15 0.75 113.70 121.68 1roc s SER 98 Ca 0.08 -0.93 0.06 0.00 0.48 0.00 0.00 55.95 55.64 1roc s SER 98 Cb -0.14 0.03 -0.02 0.00 0.10 0.00 0.00 66.02 66.00 1roc s SER 98 CO 0.06 -0.35 -0.21 0.00 0.98 0.00 0.00 173.24 173.72 1roc s SER 100 N -0.47 2.04 -0.20 0.00 0.01 -0.19 -1.17 113.70 113.73 1roc s SER 100 Ca 0.07 -0.88 0.01 0.00 1.31 0.00 0.00 55.95 56.46 1roc s SER 100 Cb -0.08 -0.07 0.05 0.00 0.21 0.00 0.00 66.02 66.12 1roc s SER 100 CO -0.01 -0.18 -0.08 -0.47 0.41 0.00 0.00 173.24 172.92 1roc s TYR 101 N -2.47 2.26 -1.49 2.43 5.04 0.12 -1.11 117.35 122.13 1roc s TYR 101 Ca 0.12 -1.53 -0.12 0.00 -2.44 0.00 0.00 57.07 53.10 1roc s TYR 101 Cb -0.03 -1.55 0.07 0.00 0.35 0.00 0.00 41.96 40.80 1roc s TYR 101 CO 0.03 -0.73 0.85 -3.47 -1.34 0.00 0.00 175.55 170.90 1roc n ASP 102 N 4.72 -4.79 0.00 4.32 2.03 -1.26 -1.25 116.55 120.32 1roc n ASP 102 Ca -0.13 -0.65 0.00 0.00 0.52 0.00 0.00 54.79 54.53 1roc n ASP 102 Cb 0.46 -3.85 0.00 0.00 -0.72 0.00 0.00 41.12 37.01 1roc n ASP 102 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1roc n GLY 103 N -1.58 0.80 3.33 0.27 0.00 -1.26 -5.02 105.19 101.73 1roc n GLY 103 Ca 0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.66 1roc n GLY 103 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1roc s ARG 104 N -0.32 2.88 0.08 1.61 0.52 -0.38 -5.04 118.95 118.30 1roc s ARG 104 Ca 0.00 -1.01 -0.31 0.00 -0.52 0.00 0.00 55.73 53.89 1roc s ARG 104 Cb 0.00 -3.47 -0.07 0.00 0.52 0.00 0.00 34.95 31.93 1roc s ARG 104 CO 0.00 -0.57 1.35 -2.00 0.02 0.00 0.00 175.30 174.10 1roc s GLU 105 N 1.48 4.34 0.00 3.54 2.12 -1.26 -0.70 118.70 128.21 1roc s GLU 105 Ca 0.01 1.99 0.00 0.00 0.36 0.00 0.00 54.97 57.33 1roc s GLU 105 Cb -0.18 -3.33 0.00 0.00 0.26 0.00 0.00 34.13 30.87 1roc s GLU 105 CO 0.03 -0.43 0.00 1.97 -0.54 0.00 0.00 175.26 176.30 1roc n PHE 106 N 4.22 0.00 -3.78 5.30 1.16 -0.31 -4.65 117.46 119.40 1roc n PHE 106 Ca 0.11 0.00 -0.13 0.00 -1.87 0.00 0.00 57.45 55.57 1roc n PHE 106 Cb 0.43 0.00 -0.11 0.00 -1.61 0.00 0.00 39.48 38.20 1roc n PHE 106 CO 0.00 0.00 0.00 0.54 -1.87 0.00 0.00 176.76 175.43 1roc s VAL 107 N -1.48 0.02 -0.02 1.97 0.11 -1.16 -0.98 120.40 118.85 1roc s VAL 107 Ca 0.00 -0.15 -0.00 0.00 -2.93 0.00 0.00 61.98 58.90 1roc s VAL 107 Cb 0.00 -0.44 0.03 0.00 -1.53 0.00 0.00 36.38 34.44 1roc s VAL 107 CO 0.00 -0.08 0.03 -0.60 -3.33 0.00 0.00 175.10 171.11 1roc s ARG 108 N -0.27 0.02 -0.24 1.54 3.52 -0.14 -1.02 118.95 122.35 1roc s ARG 108 Ca -0.04 0.18 0.00 0.00 -0.13 0.00 0.00 55.73 55.75 1roc s ARG 108 Cb -0.03 -0.31 0.03 0.00 -1.56 0.00 0.00 34.95 33.08 1roc s ARG 108 CO 0.01 -0.18 -0.10 0.08 -0.81 0.00 0.00 175.30 174.30 1roc s VAL 109 N 1.15 2.51 -0.06 7.11 1.01 0.23 -0.72 120.40 131.62 1roc s VAL 109 Ca -0.08 -1.17 -0.05 0.00 0.00 0.00 0.00 61.98 60.67 1roc s VAL 109 Cb -0.13 -2.28 -0.04 0.00 0.00 0.00 0.00 36.38 33.92 1roc s VAL 109 CO -0.03 0.21 0.17 -0.83 0.00 0.00 0.00 175.10 174.62 1roc s GLY 110 N 1.26 2.18 -0.01 4.51 0.00 0.32 -0.71 107.32 114.86 1roc s GLY 110 Ca -0.01 -0.69 0.03 0.00 0.00 0.00 0.00 44.72 44.05 1roc s GLY 110 CO -0.06 -0.50 -0.09 -0.19 0.00 0.00 0.00 173.10 172.25 1roc s TYR 111 N -1.18 0.88 0.48 1.90 2.02 -0.33 -0.68 117.35 120.44 1roc s TYR 111 Ca 0.21 -0.18 -0.21 0.00 -0.37 0.00 0.00 57.07 56.52 1roc s TYR 111 Cb -0.12 -0.58 -0.08 0.00 -0.40 0.00 0.00 41.96 40.77 1roc s TYR 111 CO 0.11 -0.03 1.06 0.71 -1.57 0.00 0.00 175.55 175.83 1roc s TYR 112 N -0.13 2.98 -0.09 2.71 2.02 -1.26 -1.46 117.35 122.13 1roc s TYR 112 Ca 0.02 1.58 -0.00 0.00 -0.37 0.00 0.00 57.07 58.30 1roc s TYR 112 Cb -0.05 -3.13 0.02 0.00 -0.40 0.00 0.00 41.96 38.40 1roc s TYR 112 CO -0.00 -0.97 -0.05 0.08 -1.57 0.00 0.00 175.55 173.04 1roc s VAL 113 N -1.86 0.78 -0.32 0.71 1.01 0.73 -0.75 120.40 120.70 1roc s VAL 113 Ca 0.66 -0.17 -0.11 0.00 0.00 0.00 0.00 61.98 62.36 1roc s VAL 113 Cb -0.19 -0.83 -0.02 0.00 0.00 0.00 0.00 36.38 35.34 1roc s VAL 113 CO 0.23 0.31 0.20 0.21 0.00 0.00 0.00 175.10 176.06 1roc s ASN 114 N 1.54 5.87 -0.17 3.32 2.47 0.20 -1.56 114.94 126.62 1roc s ASN 114 Ca 0.00 -0.41 -0.14 0.00 0.42 0.00 0.00 52.86 52.73 1roc s ASN 114 Cb -0.13 -2.09 -0.04 0.00 -1.45 0.00 0.00 41.25 37.54 1roc s ASN 114 CO -0.05 -0.20 0.32 0.20 -3.72 0.00 0.00 177.10 173.65 1roc s ASN 115 N 1.69 6.44 -0.01 -4.21 0.01 -1.26 -0.84 114.94 116.75 1roc s ASN 115 Ca 0.06 0.51 0.01 0.00 -0.71 0.00 0.00 52.86 52.73 1roc s ASN 115 Cb -0.17 -2.19 0.00 0.00 0.41 0.00 0.00 41.25 39.30 1roc s ASN 115 CO 0.09 0.06 -0.04 -1.61 -1.51 0.00 0.00 177.10 174.09 1roc s GLU 116 N 0.67 0.36 0.49 -0.60 2.02 -0.51 -4.61 118.70 116.52 1roc s GLU 116 Ca 0.17 -0.13 -0.22 0.00 0.02 0.00 0.00 54.97 54.81 1roc s GLU 116 Cb -0.13 -0.37 -0.07 0.00 0.10 0.00 0.00 34.13 33.66 1roc s GLU 116 CO 0.05 0.06 1.21 0.71 0.02 0.00 0.00 175.26 177.31 1roc s TYR 117 N 0.06 2.71 -2.04 1.61 2.02 -1.26 -0.53 117.35 119.92 1roc s TYR 117 Ca -0.00 1.50 0.15 0.00 -0.37 0.00 0.00 57.07 58.35 1roc s TYR 117 Cb -0.03 -3.48 0.44 0.00 -0.40 0.00 0.00 41.96 38.49 1roc s TYR 117 CO -0.00 -1.85 1.36 -0.40 -1.57 0.00 0.00 175.55 173.09 1roc n ASP 118 N -0.69 2.46 -4.00 2.29 5.68 -0.19 -4.79 116.55 117.31 1roc n ASP 118 Ca 0.08 -1.98 -0.09 0.00 -0.50 0.00 0.00 54.79 52.31 1roc n ASP 118 Cb 0.47 -0.29 -0.11 0.00 -1.14 0.00 0.00 41.12 40.06 1roc n ASP 118 CO 0.00 0.00 0.00 -1.61 -1.33 0.00 0.00 177.20 174.26 1roc s GLU 119 N -1.42 0.42 0.20 0.11 0.41 -1.26 -5.08 118.70 112.09 1roc s GLU 119 Ca 0.32 -0.78 -0.06 0.00 -0.41 0.00 0.00 54.97 54.03 1roc s GLU 119 Cb 0.17 0.15 0.15 0.00 -1.78 0.00 0.00 34.13 32.81 1roc s GLU 119 CO 0.22 -0.08 1.65 1.49 -0.49 0.00 0.00 175.26 178.05 1roc h GLU 120 N 4.15 0.92 -0.65 1.61 4.57 -1.99 -1.73 114.58 121.46 1roc h GLU 120 Ca -0.33 -0.32 -0.05 0.00 -1.18 0.00 0.00 59.36 57.49 1roc h GLU 120 Cb 1.19 -0.07 -0.03 0.00 -0.16 0.00 0.00 28.75 29.68 1roc h GLU 120 CO 0.49 0.97 0.21 0.93 -1.18 0.00 0.00 179.01 180.43 1roc h GLU 121 N 0.83 0.99 -0.50 1.92 4.39 -1.98 0.14 114.58 120.37 1roc h GLU 121 Ca 0.14 -0.19 -0.12 0.00 0.34 0.00 0.00 59.36 59.53 1roc h GLU 121 Cb 0.62 -0.15 -0.01 0.00 -0.10 0.00 0.00 28.75 29.10 1roc h GLU 121 CO 0.04 0.84 -0.16 -0.07 -1.16 0.00 0.00 179.01 178.51 1roc h LEU 122 N 0.96 1.00 -0.87 1.33 3.38 -1.71 0.27 115.31 119.67 1roc h LEU 122 Ca 0.21 -0.37 -0.08 0.00 0.09 0.00 0.00 57.88 57.73 1roc h LEU 122 Cb 0.26 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 1roc h LEU 122 CO -0.01 1.15 -0.06 0.03 0.09 0.00 0.00 178.44 179.64 1roc h ARG 123 N 0.85 0.78 0.23 1.13 3.08 -0.54 -1.69 114.38 118.22 1roc h ARG 123 Ca 0.12 -0.23 -0.34 0.00 0.07 0.00 0.00 59.98 59.60 1roc h ARG 123 Cb 0.73 -0.08 0.03 0.00 0.08 0.00 0.00 29.97 30.73 1roc h ARG 123 CO 0.06 0.82 -1.57 0.93 -1.07 0.00 0.00 179.97 179.14 1roc h GLU 124 N 0.71 0.49 -2.27 0.04 4.39 -0.68 -3.40 114.58 113.87 1roc h GLU 124 Ca 0.13 -0.83 -0.59 0.00 0.34 0.00 0.00 59.36 58.41 1roc h GLU 124 Cb 0.52 0.31 -0.41 0.00 -0.10 0.00 0.00 28.75 29.07 1roc h GLU 124 CO 0.03 1.40 -0.73 0.09 -1.16 0.00 0.00 179.01 178.63 1roc n ASN 125 N -3.67 2.59 -4.72 1.42 3.02 0.93 -5.09 115.26 109.74 1roc n ASN 125 Ca -0.19 -3.18 -0.42 0.00 -0.03 0.00 0.00 54.58 50.76 1roc n ASN 125 Cb 1.10 -0.67 -0.03 0.00 -0.61 0.00 0.00 39.78 39.57 1roc n ASN 125 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1roc s PRO 126 N -1.91 4.25 0.39 3.52 0.04 -0.64 -4.53 135.00 136.12 1roc s PRO 126 Ca 0.37 2.26 -0.24 0.00 0.04 0.00 0.00 61.00 63.43 1roc s PRO 126 Cb 0.12 -3.21 -0.09 0.00 0.04 0.00 0.00 34.50 31.36 1roc s PRO 126 CO -0.06 -0.56 1.02 -2.14 0.04 0.00 0.00 177.00 175.29 1roc s PRO 127 N 1.21 4.23 0.26 0.56 0.02 -1.26 -4.96 135.00 135.06 1roc s PRO 127 Ca 0.68 1.42 -0.03 0.00 0.02 0.00 0.00 61.00 63.09 1roc s PRO 127 Cb -0.41 -2.51 0.32 0.00 0.02 0.00 0.00 34.50 31.92 1roc s PRO 127 CO 0.31 -0.07 1.77 0.00 -0.33 0.00 0.00 177.00 178.68 1roc h ALA 128 N 2.48 1.11 -1.54 -1.55 0.00 -2.01 -3.33 119.26 114.43 1roc h ALA 128 Ca -0.48 -0.24 -0.53 0.00 0.00 0.00 0.00 54.91 53.65 1roc h ALA 128 Cb 1.21 -0.21 -0.05 0.00 0.00 0.00 0.00 17.79 18.73 1roc h ALA 128 CO 0.62 0.58 1.20 0.15 0.00 0.00 0.00 179.25 181.80 1roc s LYS 129 N -5.10 3.03 -0.04 0.00 1.02 -1.26 -4.62 119.74 112.77 1roc s LYS 129 Ca -0.10 0.48 -0.29 0.00 0.02 0.00 0.00 55.97 56.08 1roc s LYS 129 Cb 0.15 -4.24 -0.08 0.00 -0.52 0.00 0.00 37.83 33.14 1roc s LYS 129 CO 0.81 -2.27 2.02 0.08 -0.92 0.00 0.00 175.35 175.08 1roc s VAL 130 N 7.21 3.05 -1.29 3.17 1.01 -1.25 -4.89 120.40 127.41 1roc s VAL 130 Ca 0.57 0.06 -0.14 0.00 0.00 0.00 0.00 61.98 62.48 1roc s VAL 130 Cb -0.12 -3.05 0.13 0.00 0.00 0.00 0.00 36.38 33.34 1roc s VAL 130 CO 0.22 -0.01 1.76 1.67 0.00 0.00 0.00 175.10 178.74 1roc n GLN 131 N 7.88 3.31 -0.23 2.72 7.27 -1.26 -4.85 117.38 132.22 1roc n GLN 131 Ca 0.23 -3.43 0.23 0.00 0.07 0.00 0.00 57.00 54.10 1roc n GLN 131 Cb 0.42 -3.15 0.59 0.00 2.41 0.00 0.00 30.24 30.51 1roc n GLN 131 CO 0.00 0.00 0.00 0.28 0.07 0.00 0.00 177.06 177.41 1roc h VAL 132 N 4.50 0.62 0.00 1.69 2.07 -1.93 -0.47 116.25 122.72 1roc h VAL 132 Ca 0.41 -0.09 0.00 0.00 0.82 0.00 0.00 66.70 67.84 1roc h VAL 132 Cb 0.77 0.33 0.00 0.00 -1.52 0.00 0.00 31.29 30.87 1roc h VAL 132 CO 1.50 0.05 0.00 -0.78 0.02 0.00 0.00 177.57 178.36 1roc h ASP 133 N 0.26 0.00 -0.60 0.57 3.58 -2.01 -2.07 116.42 116.15 1roc h ASP 133 Ca 0.47 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.92 1roc h ASP 133 Cb 1.40 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.45 1roc h ASP 133 CO -0.13 0.00 0.00 1.41 -2.88 0.00 0.00 179.24 177.64 1roc n HIS 134 N -2.83 0.80 -3.09 0.28 8.25 -0.18 -4.94 115.22 113.51 1roc n HIS 134 Ca -0.01 -0.48 -0.39 0.00 -0.26 0.00 0.00 57.72 56.58 1roc n HIS 134 Cb 0.18 -0.01 -0.05 0.00 1.12 0.00 0.00 29.99 31.24 1roc n HIS 134 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1roc s ILE 135 N -1.03 5.07 -0.25 1.59 1.01 -0.78 -1.02 121.20 125.80 1roc s ILE 135 Ca 0.41 1.37 -0.11 0.00 0.00 0.00 0.00 60.65 62.31 1roc s ILE 135 Cb 0.21 -4.00 -0.05 0.00 0.01 0.00 0.00 42.46 38.63 1roc s ILE 135 CO 0.28 0.27 0.18 -0.69 0.00 0.00 0.00 174.94 174.98 1roc s VAL 136 N 0.75 5.34 -0.27 2.92 1.01 0.31 -2.75 120.40 127.72 1roc s VAL 136 Ca 0.36 0.21 -0.16 0.00 0.00 0.00 0.00 61.98 62.39 1roc s VAL 136 Cb -0.17 -3.52 -0.03 0.00 0.00 0.00 0.00 36.38 32.65 1roc s VAL 136 CO 0.17 0.32 0.42 -0.60 0.00 0.00 0.00 175.10 175.41 1roc s ARG 137 N 1.21 4.04 -0.33 2.72 3.52 0.80 -1.42 118.95 129.49 1roc s ARG 137 Ca 0.08 0.14 -0.02 0.00 -0.13 0.00 0.00 55.73 55.80 1roc s ARG 137 Cb -0.14 -3.65 0.07 0.00 -1.56 0.00 0.00 34.95 29.67 1roc s ARG 137 CO 0.06 -0.30 0.06 1.21 -0.81 0.00 0.00 175.30 175.52 1roc s ASN 138 N 1.60 4.98 0.06 -2.12 3.04 -0.02 -1.71 114.94 120.77 1roc s ASN 138 Ca 0.17 -1.53 -0.31 0.00 0.04 0.00 0.00 52.86 51.23 1roc s ASN 138 Cb -0.16 -1.74 -0.06 0.00 -1.54 0.00 0.00 41.25 37.76 1roc s ASN 138 CO 0.10 -0.34 1.23 -0.63 -3.04 0.00 0.00 177.10 174.42 1roc s ILE 139 N 1.20 3.92 -1.37 -5.21 1.01 -1.26 -0.63 121.20 118.86 1roc s ILE 139 Ca -0.00 1.37 -0.16 0.00 0.00 0.00 0.00 60.65 61.86 1roc s ILE 139 Cb -0.20 -3.88 0.07 0.00 0.01 0.00 0.00 42.46 38.45 1roc s ILE 139 CO -0.02 0.10 1.95 0.18 0.00 0.00 0.00 174.94 177.15 1roc n LEU 140 N 4.02 5.89 0.21 2.97 4.32 0.07 -4.77 117.00 129.71 1roc n LEU 140 Ca 0.10 -4.08 0.15 0.00 -0.02 0.00 0.00 56.01 52.16 1roc n LEU 140 Cb 0.46 -1.69 0.58 0.00 -1.62 0.00 0.00 43.42 41.15 1roc n LEU 140 CO 0.56 0.66 0.93 0.00 -1.22 0.00 0.00 177.39 178.32 1roc h ALA 141 N 6.77 1.00 -0.02 -1.18 0.00 -1.92 -2.42 119.26 121.49 1roc h ALA 141 Ca 0.49 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.40 1roc h ALA 141 Cb 0.76 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.55 1roc h ALA 141 CO 1.65 0.00 0.00 0.39 0.00 0.00 0.00 179.25 181.29 1roc n GLU 142 N -2.68 1.48 -2.86 0.00 1.02 -1.26 -4.22 120.64 112.12 1roc n GLU 142 Ca 0.01 -0.70 -0.19 0.00 -0.02 0.00 0.00 57.16 56.26 1roc n GLU 142 Cb 0.28 -1.48 -0.01 0.00 -0.02 0.00 0.00 31.44 30.21 1roc n GLU 142 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 1roc n LYS 143 N -0.14 1.88 -2.12 3.49 5.02 -0.91 -5.10 118.16 120.29 1roc n LYS 143 Ca 0.20 -3.83 -0.35 0.00 -2.02 0.00 0.00 58.31 52.32 1roc n LYS 143 Cb 0.29 -1.77 0.02 0.00 -0.02 0.00 0.00 35.03 33.55 1roc n LYS 143 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 1roc s PRO 144 N -3.03 3.17 -0.36 1.97 0.04 -1.26 -4.68 135.00 130.85 1roc s PRO 144 Ca 0.39 1.62 -0.05 0.00 0.04 0.00 0.00 61.00 63.00 1roc s PRO 144 Cb 0.38 -1.98 0.07 0.00 0.04 0.00 0.00 34.50 33.00 1roc s PRO 144 CO -0.08 -1.00 0.13 0.50 0.04 0.00 0.00 177.00 176.60 1roc s ARG 145 N -3.43 2.44 -0.20 4.56 3.52 0.14 -4.94 118.95 121.04 1roc s ARG 145 Ca 0.73 -1.39 -0.13 0.00 -0.13 0.00 0.00 55.73 54.81 1roc s ARG 145 Cb -0.25 -3.49 -0.05 0.00 -1.56 0.00 0.00 34.95 29.61 1roc s ARG 145 CO 0.31 -0.80 0.24 0.08 -0.81 0.00 0.00 175.30 174.32 1roc s VAL 146 N 1.32 5.32 -0.06 7.11 1.01 -1.26 -0.52 120.40 133.32 1roc s VAL 146 Ca 0.01 0.41 0.05 0.00 0.00 0.00 0.00 61.98 62.44 1roc s VAL 146 Cb -0.21 -3.58 -0.00 0.00 0.00 0.00 0.00 36.38 32.58 1roc s VAL 146 CO 0.00 0.36 -0.21 -0.89 0.00 0.00 0.00 175.10 174.37 1roc s THR 147 N 0.77 1.72 -0.05 3.92 2.01 0.10 -5.00 115.64 119.11 1roc s THR 147 Ca 0.13 -0.87 0.01 0.00 0.31 0.00 0.00 61.69 61.27 1roc s THR 147 Cb -0.13 -1.47 -0.03 0.00 0.01 0.00 0.00 72.50 70.88 1roc s THR 147 CO 0.04 0.48 -0.04 -0.13 -0.69 0.00 0.00 174.62 174.28 1roc s ARG 148 N 0.05 2.78 -0.05 4.92 0.52 -1.26 -0.97 118.95 124.93 1roc s ARG 148 Ca -0.06 -0.56 0.06 0.00 -0.52 0.00 0.00 55.73 54.65 1roc s ARG 148 Cb -0.13 -2.64 -0.01 0.00 0.52 0.00 0.00 34.95 32.68 1roc s ARG 148 CO 0.04 0.66 -0.25 -0.06 0.02 0.00 0.00 175.30 175.71 1roc s PHE 149 N -0.91 2.43 -0.16 -0.53 0.08 -0.15 -4.98 117.98 113.76 1roc s PHE 149 Ca 0.15 -0.63 -0.29 0.00 0.12 0.00 0.00 56.93 56.28 1roc s PHE 149 Cb -0.11 -1.58 -0.01 0.00 -0.57 0.00 0.00 43.02 40.74 1roc s PHE 149 CO 0.04 -0.16 1.21 -0.80 -0.10 0.00 0.00 175.22 175.42 1roc s ASN 150 N -0.29 6.99 0.28 1.36 0.01 -1.26 -4.58 114.94 117.45 1roc s ASN 150 Ca 0.00 1.66 0.08 0.00 -0.71 0.00 0.00 52.86 53.89 1roc s ASN 150 Cb -0.13 -2.54 -0.06 0.00 0.41 0.00 0.00 41.25 38.93 1roc s ASN 150 CO 0.02 -0.71 -0.10 0.27 -1.51 0.00 0.00 177.10 175.07 1roc s ILE 151 N 3.23 1.89 0.19 0.60 -4.36 -1.26 -5.06 121.20 116.42 1roc s ILE 151 Ca 0.53 -2.19 -0.29 0.00 -0.26 0.00 0.00 60.65 58.44 1roc s ILE 151 Cb -0.21 -2.40 -0.08 0.00 1.25 0.00 0.00 42.46 41.02 1roc s ILE 151 CO 0.14 -0.34 0.91 -0.69 0.24 0.00 0.00 174.94 175.20 1roc s VAL 152 N -2.86 4.26 0.00 8.37 1.01 -1.26 -5.03 120.40 124.89 1roc s VAL 152 Ca 0.29 2.00 0.00 0.00 0.00 0.00 0.00 61.98 64.27 1roc s VAL 152 Cb 0.02 -4.29 0.00 0.00 0.00 0.00 0.00 36.38 32.11 1roc s VAL 152 CO 0.12 0.45 0.00 0.79 0.00 0.00 0.00 175.10 176.46 1roc n TRP 153 N 1.90 0.00 1.19 5.22 7.02 -1.26 -5.03 117.44 126.48 1roc n TRP 153 Ca -0.02 0.00 0.13 0.00 -1.02 0.00 0.00 57.50 56.59 1roc n TRP 153 Cb 0.48 0.00 0.26 0.00 -2.42 0.00 0.00 31.31 29.63 1roc n TRP 153 CO 0.00 0.00 0.00 -0.25 -2.02 0.00 0.00 177.69 175.42