#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1h s GLU 2 N 0.00 0.41 -0.21 3.17 2.12 -1.26 -5.03 118.70 117.90 2k1h s GLU 2 Ca 0.00 0.49 -0.37 0.00 0.36 0.00 0.00 54.97 55.46 2k1h s GLU 2 Cb 0.00 0.20 -0.13 0.00 0.26 0.00 0.00 34.13 34.46 2k1h s GLU 2 CO 0.00 -0.05 1.89 -0.89 -0.54 0.00 0.00 175.26 175.67 2k1h n ILE 3 N 2.89 0.41 -0.04 -3.70 5.41 -1.26 -4.45 119.36 118.63 2k1h n ILE 3 Ca -0.13 -0.12 -0.15 0.00 1.00 0.00 0.00 62.75 63.35 2k1h n ILE 3 Cb 0.58 -1.59 -0.14 0.00 -0.71 0.00 0.00 39.64 37.77 2k1h n ILE 3 CO 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 176.55 176.17 2k1h n ILE 4 N 5.32 1.63 -3.61 1.39 5.41 -1.06 -5.02 119.36 123.42 2k1h n ILE 4 Ca 0.27 -0.72 -0.06 0.00 1.00 0.00 0.00 62.75 63.25 2k1h n ILE 4 Cb 0.22 -1.29 -0.04 0.00 -0.71 0.00 0.00 39.64 37.82 2k1h n ILE 4 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2k1h s ALA 5 N -2.56 -2.04 -0.20 -1.39 0.00 -1.10 -5.06 121.76 109.42 2k1h s ALA 5 Ca -0.16 1.73 -0.06 0.00 0.00 0.00 0.00 51.96 53.47 2k1h s ALA 5 Cb 0.07 -0.99 -0.03 0.00 0.00 0.00 0.00 23.12 22.17 2k1h s ALA 5 CO 0.77 -0.32 0.01 0.42 0.00 0.00 0.00 175.76 176.64 2k1h s ILE 6 N -1.28 4.14 -0.28 0.00 1.01 -1.26 -1.80 121.20 121.73 2k1h s ILE 6 Ca 0.05 -0.25 -0.07 0.00 0.00 0.00 0.00 60.65 60.38 2k1h s ILE 6 Cb -0.01 -2.87 -0.01 0.00 0.01 0.00 0.00 42.46 39.59 2k1h s ILE 6 CO -0.04 0.43 0.08 -0.44 0.00 0.00 0.00 174.94 174.97 2k1h s SER 7 N 0.86 5.14 0.42 3.58 0.01 0.14 -4.99 113.70 118.86 2k1h s SER 7 Ca 0.01 -0.50 -0.24 0.00 1.31 0.00 0.00 55.95 56.53 2k1h s SER 7 Cb -0.14 -1.90 -0.08 0.00 0.21 0.00 0.00 66.02 64.10 2k1h s SER 7 CO 0.02 -0.13 1.11 -1.83 0.41 0.00 0.00 173.24 172.81 2k1h s GLU 8 N 1.55 4.00 0.38 12.44 -1.05 -1.26 -1.26 118.70 133.50 2k1h s GLU 8 Ca 0.04 1.64 0.07 0.00 -0.15 0.00 0.00 54.97 56.58 2k1h s GLU 8 Cb -0.16 -2.51 -0.07 0.00 -0.44 0.00 0.00 34.13 30.95 2k1h s GLU 8 CO 0.03 -0.31 -0.01 0.95 0.95 0.00 0.00 175.26 176.87 2k1h s THR 9 N -1.59 1.89 -0.59 1.83 -4.23 -1.26 -4.89 115.64 106.80 2k1h s THR 9 Ca 0.60 -2.05 0.00 0.00 -1.18 0.00 0.00 61.69 59.06 2k1h s THR 9 Cb -0.25 -2.87 0.00 0.00 1.34 0.00 0.00 72.50 70.72 2k1h s THR 9 CO 0.31 -0.06 0.63 -2.65 -0.54 0.00 0.00 174.62 172.32 2k1h n PRO 10 N -0.87 0.00 -2.63 3.99 -0.02 -1.26 -4.51 135.00 129.71 2k1h n PRO 10 Ca -0.05 0.19 -0.22 0.00 -2.02 0.00 0.00 63.50 61.40 2k1h n PRO 10 Cb 0.66 -1.70 0.07 0.00 -0.02 0.00 0.00 33.50 32.51 2k1h n PRO 10 CO 0.00 0.00 0.00 -0.80 1.98 0.00 0.00 175.50 176.68 2k1h s ASN 11 N -2.26 4.83 -0.04 2.55 0.01 -1.26 -5.07 114.94 113.70 2k1h s ASN 11 Ca 0.00 -0.21 -0.05 0.00 -0.71 0.00 0.00 52.86 51.89 2k1h s ASN 11 Cb 0.00 -0.42 -0.03 0.00 0.41 0.00 0.00 41.25 41.21 2k1h s ASN 11 CO 0.00 -1.49 -0.11 0.00 -1.51 0.00 0.00 177.10 173.99 2k1h n HIS 12 N -2.57 0.00 1.80 2.20 1.44 -1.26 -4.67 115.22 112.15 2k1h n HIS 12 Ca 0.12 0.00 0.10 0.00 -2.01 0.00 0.00 57.72 55.93 2k1h n HIS 12 Cb 0.60 -0.23 0.54 0.00 0.12 0.00 0.00 29.99 31.02 2k1h n HIS 12 CO 0.00 0.00 0.00 0.27 -2.81 0.00 0.00 176.34 173.80 2k1h n ASN 13 N -3.60 0.44 -4.27 4.39 0.23 -1.26 -4.78 115.26 106.41 2k1h n ASN 13 Ca -0.11 -1.45 -0.26 0.00 -0.53 0.00 0.00 54.58 52.23 2k1h n ASN 13 Cb 0.39 -0.02 -0.14 0.00 -2.08 0.00 0.00 39.78 37.93 2k1h n ASN 13 CO 0.00 0.00 0.00 -0.89 -0.93 0.00 0.00 177.26 175.44 2k1h s THR 14 N -1.95 1.72 0.03 5.53 2.01 -1.26 -3.82 115.64 117.90 2k1h s THR 14 Ca 0.31 -1.27 -0.07 0.00 0.31 0.00 0.00 61.69 60.97 2k1h s THR 14 Cb 0.15 -1.51 -0.00 0.00 0.01 0.00 0.00 72.50 71.15 2k1h s THR 14 CO 0.24 0.18 0.13 -0.32 -0.69 0.00 0.00 174.62 174.17 2k1h s MET 15 N -1.30 0.60 -0.24 4.92 1.75 -1.26 -4.46 119.30 119.30 2k1h s MET 15 Ca 0.08 -0.64 -0.10 0.00 -1.25 0.00 0.00 55.69 53.78 2k1h s MET 15 Cb -0.09 0.24 -0.04 0.00 2.84 0.00 0.00 34.83 37.77 2k1h s MET 15 CO 0.02 -0.16 0.13 0.21 -0.65 0.00 0.00 175.02 174.58 2k1h s LYS 16 N -2.34 3.96 -0.42 4.11 2.20 -0.39 -3.98 119.74 122.88 2k1h s LYS 16 Ca -0.07 -0.33 -0.12 0.00 -0.36 0.00 0.00 55.97 55.10 2k1h s LYS 16 Cb -0.03 -3.47 0.06 0.00 -1.51 0.00 0.00 37.83 32.88 2k1h s LYS 16 CO -0.03 0.00 0.28 0.08 -0.36 0.00 0.00 175.35 175.33 2k1h s VAL 17 N 1.18 4.63 -0.01 4.02 1.01 -1.18 0.26 120.40 130.31 2k1h s VAL 17 Ca 0.06 -1.14 -0.21 0.00 0.00 0.00 0.00 61.98 60.70 2k1h s VAL 17 Cb -0.14 -3.74 -0.05 0.00 0.00 0.00 0.00 36.38 32.45 2k1h s VAL 17 CO 0.05 -0.45 0.60 -0.44 0.00 0.00 0.00 175.10 174.86 2k1h s SER 18 N 2.08 6.96 -0.06 3.32 0.01 -0.74 -3.30 113.70 121.97 2k1h s SER 18 Ca 0.03 1.15 -0.31 0.00 1.31 0.00 0.00 55.95 58.13 2k1h s SER 18 Cb -0.22 -2.36 0.11 0.00 0.21 0.00 0.00 66.02 63.76 2k1h s SER 18 CO 0.05 0.08 1.01 -1.48 0.41 0.00 0.00 173.24 173.32 2k1h s LEU 19 N -0.09 -0.27 -0.76 2.44 2.34 -1.19 -2.58 118.68 118.57 2k1h s LEU 19 Ca 0.31 -0.02 -0.26 0.00 0.06 0.00 0.00 54.13 54.22 2k1h s LEU 19 Cb -0.18 1.79 0.04 0.00 -0.56 0.00 0.00 46.19 47.28 2k1h s LEU 19 CO 0.17 -0.49 1.26 -0.55 -1.06 0.00 0.00 176.35 175.67 2k1h s SER 20 N -2.41 6.20 -0.40 1.48 0.15 -1.26 -4.48 113.70 112.98 2k1h s SER 20 Ca 0.07 -0.62 0.11 0.00 0.70 0.00 0.00 55.95 56.22 2k1h s SER 20 Cb -0.01 -2.54 0.42 0.00 -1.71 0.00 0.00 66.02 62.18 2k1h s SER 20 CO -0.07 -1.76 0.97 -0.62 1.20 0.00 0.00 173.24 172.97 2k1h n GLU 21 N 9.11 2.12 -2.09 5.44 -0.58 -1.26 -0.81 120.64 132.56 2k1h n GLU 21 Ca 0.05 -3.87 -0.38 0.00 -0.42 0.00 0.00 57.16 52.54 2k1h n GLU 21 Cb 0.49 -1.76 0.01 0.00 -0.57 0.00 0.00 31.44 29.61 2k1h n GLU 21 CO 0.00 0.00 0.00 -1.25 -0.48 0.00 0.00 177.13 175.40 2k1h s PRO 22 N -3.21 3.63 -0.20 3.49 0.04 -1.26 -4.62 135.00 132.87 2k1h s PRO 22 Ca 0.38 1.97 -0.20 0.00 0.04 0.00 0.00 61.00 63.19 2k1h s PRO 22 Cb 0.40 -2.43 0.06 0.00 0.04 0.00 0.00 34.50 32.57 2k1h s PRO 22 CO -0.07 -0.71 0.57 0.50 0.04 0.00 0.00 177.00 177.32 2k1h s ARG 23 N -2.66 0.68 0.00 4.56 3.52 -1.26 -5.00 118.95 118.79 2k1h s ARG 23 Ca 0.64 0.74 0.02 0.00 -0.13 0.00 0.00 55.73 57.00 2k1h s ARG 23 Cb -0.34 0.33 0.09 0.00 -1.56 0.00 0.00 34.95 33.48 2k1h s ARG 23 CO 0.41 -0.09 0.56 0.00 -0.81 0.00 0.00 175.30 175.37 2k1h n GLN 24 N 2.65 0.05 -2.78 5.12 0.00 -1.26 -1.99 117.38 119.17 2k1h n GLN 24 Ca -0.14 0.00 -0.13 0.00 0.00 0.00 0.00 57.00 56.73 2k1h n GLN 24 Cb 0.56 -1.48 0.01 0.00 0.00 0.00 0.00 30.24 29.34 2k1h n GLN 24 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.06 173.59 2k1h n ASP 25 N -0.98 1.57 -2.63 2.61 -0.08 -1.26 -4.97 116.55 110.81 2k1h n ASP 25 Ca 0.01 -2.86 -0.11 0.00 -1.51 0.00 0.00 54.79 50.32 2k1h n ASP 25 Cb 0.01 -0.55 -0.05 0.00 2.34 0.00 0.00 41.12 42.86 2k1h n ASP 25 CO 0.00 0.00 0.00 -0.46 0.12 0.00 0.00 177.20 176.86 2k1h n ASN 26 N -0.01 3.24 -4.88 1.67 6.94 -0.84 -4.86 115.26 116.52 2k1h n ASN 26 Ca 0.15 -2.10 -0.29 0.00 -0.02 0.00 0.00 54.58 52.32 2k1h n ASN 26 Cb 0.76 -0.82 0.09 0.00 -2.36 0.00 0.00 39.78 37.46 2k1h n ASN 26 CO 0.00 0.00 0.00 -0.55 -1.03 0.00 0.00 177.26 175.68 2k1h s SER 27 N 2.98 4.42 -0.21 0.53 0.15 -1.26 -3.90 113.70 116.41 2k1h s SER 27 Ca 0.33 0.84 -0.08 0.00 0.70 0.00 0.00 55.95 57.74 2k1h s SER 27 Cb 0.13 -1.38 -0.04 0.00 -1.71 0.00 0.00 66.02 63.02 2k1h s SER 27 CO -0.01 -1.97 0.09 0.72 1.20 0.00 0.00 173.24 173.27 2k1h s PHE 28 N -3.51 3.26 -0.09 3.44 -0.71 -1.26 -4.21 117.98 114.90 2k1h s PHE 28 Ca 0.62 0.07 -0.30 0.00 -1.04 0.00 0.00 56.93 56.28 2k1h s PHE 28 Cb -0.12 -2.15 0.08 0.00 -1.21 0.00 0.00 43.02 39.62 2k1h s PHE 28 CO 0.50 0.08 0.75 0.99 -1.34 0.00 0.00 175.22 176.19 2k1h s THR 29 N 0.70 0.00 -0.08 -4.49 2.01 -1.20 -5.02 115.64 107.56 2k1h s THR 29 Ca 0.05 0.00 0.03 0.00 0.31 0.00 0.00 61.69 62.08 2k1h s THR 29 Cb -0.13 -1.00 0.01 0.00 0.01 0.00 0.00 72.50 71.39 2k1h s THR 29 CO 0.02 0.00 -0.19 0.28 -0.69 0.00 0.00 174.62 174.04 2k1h s THR 30 N -1.06 1.67 0.21 -0.82 -1.32 -1.26 -2.18 115.64 110.88 2k1h s THR 30 Ca -0.08 -0.79 -0.03 0.00 -1.21 0.00 0.00 61.69 59.58 2k1h s THR 30 Cb -0.00 -1.47 -0.03 0.00 -1.51 0.00 0.00 72.50 69.48 2k1h s THR 30 CO 0.08 0.47 0.19 -0.72 -2.21 0.00 0.00 174.62 172.43 2k1h s TYR 31 N 0.46 1.06 -0.30 9.09 -0.85 -1.21 -4.92 117.35 120.69 2k1h s TYR 31 Ca -0.17 -1.29 -0.11 0.00 -0.52 0.00 0.00 57.07 54.98 2k1h s TYR 31 Cb -0.17 -0.45 0.17 0.00 0.38 0.00 0.00 41.96 41.88 2k1h s TYR 31 CO 0.07 -0.70 0.88 -0.08 -1.52 0.00 0.00 175.55 174.20 2k1h s THR 32 N -4.12 -0.63 0.00 -3.49 -1.32 -1.26 -3.59 115.64 101.23 2k1h s THR 32 Ca 0.37 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.85 2k1h s THR 32 Cb 0.06 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 70.05 2k1h s THR 32 CO 0.12 0.00 0.00 0.00 -2.21 0.00 0.00 174.62 172.53 2k1h n ALA 33 N 5.23 0.00 -2.63 11.08 0.00 -1.26 -5.11 120.51 127.82 2k1h n ALA 33 Ca -0.08 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 52.96 2k1h n ALA 33 Cb 0.52 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.90 2k1h n ALA 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2k1h s ALA 34 N -0.44 3.59 0.02 0.00 0.00 -1.26 -4.48 121.76 119.19 2k1h s ALA 34 Ca 0.00 -0.46 -0.11 0.00 0.00 0.00 0.00 51.96 51.38 2k1h s ALA 34 Cb 0.00 -2.96 0.01 0.00 0.00 0.00 0.00 23.12 20.17 2k1h s ALA 34 CO 0.00 -0.72 0.24 -0.65 0.00 0.00 0.00 175.76 174.63 2k1h s GLN 35 N 2.29 0.69 0.15 0.00 -0.21 -1.26 -5.06 119.66 116.27 2k1h s GLN 35 Ca 0.25 -0.47 -0.31 0.00 0.02 0.00 0.00 55.36 54.85 2k1h s GLN 35 Cb -0.16 0.30 -0.09 0.00 1.00 0.00 0.00 33.01 34.06 2k1h s GLN 35 CO 0.09 -0.20 1.40 -2.00 -2.12 0.00 0.00 175.29 172.46 2k1h s GLU 36 N -2.14 4.31 0.00 2.91 2.12 -1.26 -2.10 118.70 122.55 2k1h s GLU 36 Ca -0.08 2.13 0.00 0.00 0.36 0.00 0.00 54.97 57.38 2k1h s GLU 36 Cb -0.03 -3.21 0.00 0.00 0.26 0.00 0.00 34.13 31.15 2k1h s GLU 36 CO -0.01 -0.42 0.00 0.41 -0.54 0.00 0.00 175.26 174.70 2k1h n GLY 37 N 3.17 2.60 3.87 -1.50 0.00 -1.26 -5.03 105.19 107.03 2k1h n GLY 37 Ca 0.10 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.81 2k1h n GLY 37 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 2k1h s GLN 38 N -0.52 3.84 -0.42 1.61 1.11 -0.89 -4.94 119.66 119.45 2k1h s GLN 38 Ca 0.00 0.42 -0.38 0.00 0.01 0.00 0.00 55.36 55.41 2k1h s GLN 38 Cb 0.00 -2.51 -0.16 0.00 -1.01 0.00 0.00 33.01 29.32 2k1h s GLN 38 CO 0.00 0.17 1.61 -2.30 0.01 0.00 0.00 175.29 174.78 2k1h n PRO 39 N -0.59 0.00 0.21 2.91 -0.02 -1.26 -4.79 135.00 131.46 2k1h n PRO 39 Ca 0.02 0.00 0.07 0.00 -2.02 0.00 0.00 63.50 61.56 2k1h n PRO 39 Cb 0.53 -1.26 0.48 0.00 -0.02 0.00 0.00 33.50 33.22 2k1h n PRO 39 CO 0.00 0.00 0.00 0.93 1.98 0.00 0.00 175.50 178.41 2k1h h GLU 40 N 6.16 0.00 0.00 -0.52 5.08 -1.92 -2.25 114.58 121.13 2k1h h GLU 40 Ca -0.21 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.15 2k1h h GLU 40 Cb 1.18 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.43 2k1h h GLU 40 CO 0.88 0.28 -0.01 0.74 -1.00 0.00 0.00 179.01 179.90 2k1h h PHE 41 N 0.00 0.00 0.00 4.33 0.04 -1.96 -2.03 116.94 117.31 2k1h h PHE 41 Ca -0.00 0.00 -0.37 0.00 2.80 0.00 0.00 57.97 60.40 2k1h h PHE 41 Cb 0.61 0.00 -0.07 0.00 2.20 0.00 0.00 35.95 38.69 2k1h h PHE 41 CO 0.00 0.01 -2.38 -0.89 -0.60 0.00 0.00 178.31 174.46 2k1h n ILE 42 N -3.60 1.38 -0.27 -0.55 2.08 -0.91 -4.42 119.36 113.06 2k1h n ILE 42 Ca -0.03 -0.81 -0.06 0.00 0.56 0.00 0.00 62.75 62.41 2k1h n ILE 42 Cb 0.10 -0.60 0.05 0.00 -0.75 0.00 0.00 39.64 38.45 2k1h n ILE 42 CO 0.00 0.00 0.00 0.78 0.56 0.00 0.00 176.55 177.89 2k1h h ASN 43 N 0.00 1.05 -0.29 4.38 2.35 -0.91 -2.56 115.58 119.58 2k1h h ASN 43 Ca -0.54 -0.19 0.01 0.00 -0.55 0.00 0.00 56.30 55.03 2k1h h ASN 43 Cb 2.18 -0.27 -0.01 0.00 0.05 0.00 0.00 38.32 40.26 2k1h h ASN 43 CO 0.01 0.95 0.20 0.03 -1.65 0.00 0.00 177.43 176.97 2k1h h ARG 44 N 1.08 0.36 -0.55 0.81 2.47 -1.60 -1.92 114.38 115.02 2k1h h ARG 44 Ca 0.24 -0.02 -0.10 0.00 -1.26 0.00 0.00 59.98 58.84 2k1h h ARG 44 Cb 0.25 -0.08 -0.02 0.00 -1.65 0.00 0.00 29.97 28.47 2k1h h ARG 44 CO -0.01 0.24 -0.07 -0.07 0.56 0.00 0.00 179.97 180.62 2k1h h LEU 45 N 0.37 0.99 -1.73 3.04 4.07 -1.67 -2.69 115.31 117.70 2k1h h LEU 45 Ca 0.11 -0.30 -0.02 0.00 0.08 0.00 0.00 57.88 57.75 2k1h h LEU 45 Cb -0.00 -0.27 -0.00 0.00 1.08 0.00 0.00 40.66 41.47 2k1h h LEU 45 CO -0.02 1.08 -0.10 0.15 -1.08 0.00 0.00 178.44 178.46 2k1h h PHE 46 N 0.90 0.00 0.00 1.13 3.57 -1.29 -2.17 116.94 119.08 2k1h h PHE 46 Ca 0.15 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.65 2k1h h PHE 46 Cb 0.62 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.36 2k1h h PHE 46 CO 0.04 0.10 0.00 0.93 -2.23 0.00 0.00 178.31 177.15 2k1h h GLU 47 N 0.00 0.00 -6.56 1.11 5.08 -1.29 -3.42 114.58 109.50 2k1h h GLU 47 Ca -0.00 0.00 -0.69 0.00 -1.00 0.00 0.00 59.36 57.67 2k1h h GLU 47 Cb 0.44 0.00 -0.30 0.00 0.50 0.00 0.00 28.75 29.40 2k1h h GLU 47 CO 0.01 0.00 -0.89 -1.50 -1.00 0.00 0.00 179.01 175.64 2k1h s ILE 48 N -3.42 2.01 0.20 3.13 -1.16 -0.82 -5.12 121.20 116.03 2k1h s ILE 48 Ca 0.02 -1.11 -0.30 0.00 -0.51 0.00 0.00 60.65 58.75 2k1h s ILE 48 Cb 0.09 -1.67 -0.08 0.00 0.61 0.00 0.00 42.46 41.40 2k1h s ILE 48 CO 0.36 0.55 1.12 -1.83 -2.81 0.00 0.00 174.94 172.33 2k1h s GLU 49 N -0.65 4.58 0.00 3.50 -1.05 -1.26 -4.11 118.70 119.70 2k1h s GLU 49 Ca 0.10 1.77 0.00 0.00 -0.15 0.00 0.00 54.97 56.69 2k1h s GLU 49 Cb -0.10 -3.25 0.00 0.00 -0.44 0.00 0.00 34.13 30.34 2k1h s GLU 49 CO -0.01 0.06 0.00 0.41 0.95 0.00 0.00 175.26 176.67 2k1h n GLY 50 N 1.93 4.42 3.66 -3.83 0.00 -1.26 -4.66 105.19 105.45 2k1h n GLY 50 Ca 0.02 -0.76 -0.42 0.00 0.00 0.00 0.00 46.02 44.86 2k1h n GLY 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2k1h s VAL 51 N 0.00 3.02 -0.22 1.61 0.11 -1.26 -0.15 120.40 123.51 2k1h s VAL 51 Ca 0.00 0.02 -0.05 0.00 -2.93 0.00 0.00 61.98 59.02 2k1h s VAL 51 Cb 0.00 -3.01 -0.19 0.00 -1.53 0.00 0.00 36.38 31.65 2k1h s VAL 51 CO 0.00 -0.00 -0.07 1.17 -3.33 0.00 0.00 175.10 172.87 2k1h n LYS 52 N 7.58 0.66 -3.65 1.54 4.81 -0.40 -4.94 118.16 123.76 2k1h n LYS 52 Ca 0.20 0.23 -0.06 0.00 -0.87 0.00 0.00 58.31 57.82 2k1h n LYS 52 Cb 0.41 -1.58 -0.02 0.00 0.02 0.00 0.00 35.03 33.87 2k1h n LYS 52 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 2k1h s SER 53 N -6.86 -0.27 0.06 3.14 1.04 -1.22 -4.98 113.70 104.62 2k1h s SER 53 Ca -0.32 -0.25 0.02 0.00 0.48 0.00 0.00 55.95 55.88 2k1h s SER 53 Cb 0.09 0.47 -0.03 0.00 0.10 0.00 0.00 66.02 66.65 2k1h s SER 53 CO 0.62 -0.83 -0.08 -0.63 0.98 0.00 0.00 173.24 173.30 2k1h s ILE 54 N -3.28 0.65 -0.07 -1.02 1.09 -1.24 -1.89 121.20 115.45 2k1h s ILE 54 Ca 0.09 -1.35 0.02 0.00 -1.10 0.00 0.00 60.65 58.32 2k1h s ILE 54 Cb -0.01 -0.96 0.01 0.00 -1.06 0.00 0.00 42.46 40.44 2k1h s ILE 54 CO -0.02 -0.50 -0.14 -0.36 -0.10 0.00 0.00 174.94 173.81 2k1h s PHE 55 N -2.00 1.63 -0.15 3.97 0.40 -0.63 -3.30 117.98 117.90 2k1h s PHE 55 Ca -0.03 -0.62 0.02 0.00 -0.60 0.00 0.00 56.93 55.69 2k1h s PHE 55 Cb -0.06 -1.17 0.02 0.00 0.51 0.00 0.00 43.02 42.32 2k1h s PHE 55 CO -0.01 -0.31 -0.19 -0.47 0.70 0.00 0.00 175.22 174.95 2k1h s TYR 56 N 0.64 2.49 -0.13 0.36 6.14 -0.93 -2.05 117.35 123.87 2k1h s TYR 56 Ca -0.15 -1.34 -0.30 0.00 0.64 0.00 0.00 57.07 55.92 2k1h s TYR 56 Cb -0.16 -1.74 0.10 0.00 0.42 0.00 0.00 41.96 40.58 2k1h s TYR 56 CO 0.04 -0.66 0.86 0.54 0.64 0.00 0.00 175.55 176.97 2k1h s VAL 57 N 1.11 0.00 0.00 3.14 0.11 -1.20 -3.20 120.40 120.36 2k1h s VAL 57 Ca -0.01 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.04 2k1h s VAL 57 Cb -0.14 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.71 2k1h s VAL 57 CO -0.07 0.00 0.00 -0.11 -3.33 0.00 0.00 175.10 171.59 2k1h n LEU 58 N 0.97 0.00 -0.39 2.54 7.94 -1.25 -2.42 117.00 124.38 2k1h n LEU 58 Ca -0.14 0.00 0.08 0.00 -1.11 0.00 0.00 56.01 54.84 2k1h n LEU 58 Cb 0.57 0.00 0.18 0.00 0.53 0.00 0.00 43.42 44.70 2k1h n LEU 58 CO 0.18 0.00 0.51 0.47 -1.11 0.00 0.00 177.39 177.44 2k1h n ASP 59 N 5.02 2.22 -3.91 1.96 8.00 -1.26 -4.55 116.55 124.02 2k1h n ASP 59 Ca 0.00 -3.43 -0.09 0.00 0.71 0.00 0.00 54.79 51.97 2k1h n ASP 59 Cb 0.00 -0.49 -0.09 0.00 -0.02 0.00 0.00 41.12 40.52 2k1h n ASP 59 CO 0.00 0.00 0.00 0.72 -0.39 0.00 0.00 177.20 177.53 2k1h s PHE 60 N -3.03 0.19 0.06 1.24 -0.71 -1.02 -3.19 117.98 111.51 2k1h s PHE 60 Ca 0.36 -0.50 0.05 0.00 -1.04 0.00 0.00 56.93 55.80 2k1h s PHE 60 Cb 0.33 -0.13 -0.03 0.00 -1.21 0.00 0.00 43.02 41.98 2k1h s PHE 60 CO -0.01 -0.40 -0.15 0.96 -1.34 0.00 0.00 175.22 174.29 2k1h s ILE 61 N -2.81 1.18 -0.18 -4.49 -4.36 -1.21 -3.25 121.20 106.09 2k1h s ILE 61 Ca -0.03 -1.16 0.01 0.00 -0.26 0.00 0.00 60.65 59.21 2k1h s ILE 61 Cb 0.00 -1.09 0.02 0.00 1.25 0.00 0.00 42.46 42.64 2k1h s ILE 61 CO -0.05 -0.08 -0.20 -0.44 0.24 0.00 0.00 174.94 174.41 2k1h s SER 62 N -1.42 3.11 -0.22 4.36 0.01 -0.87 -3.12 113.70 115.56 2k1h s SER 62 Ca 0.01 -0.65 -0.07 0.00 1.31 0.00 0.00 55.95 56.55 2k1h s SER 62 Cb -0.09 -1.46 -0.03 0.00 0.21 0.00 0.00 66.02 64.65 2k1h s SER 62 CO 0.02 -0.01 0.06 -0.63 0.41 0.00 0.00 173.24 173.10 2k1h s ILE 63 N 1.30 4.49 -0.24 1.44 1.01 -1.26 -1.61 121.20 126.34 2k1h s ILE 63 Ca 0.05 -0.12 -0.10 0.00 0.00 0.00 0.00 60.65 60.48 2k1h s ILE 63 Cb -0.13 -3.06 -0.05 0.00 0.01 0.00 0.00 42.46 39.23 2k1h s ILE 63 CO -0.13 0.39 0.14 -0.62 0.00 0.00 0.00 174.94 174.72 2k1h s ASP 64 N 1.07 5.91 0.07 3.58 -1.08 -0.79 -4.16 116.67 121.27 2k1h s ASP 64 Ca 0.04 0.06 0.02 0.00 -0.52 0.00 0.00 52.55 52.15 2k1h s ASP 64 Cb -0.14 -2.06 -0.03 0.00 -1.46 0.00 0.00 42.92 39.22 2k1h s ASP 64 CO 0.03 0.06 -0.08 -0.54 0.52 0.00 0.00 175.17 175.17 2k1h s LYS 65 N 1.07 0.67 1.18 4.34 1.02 -1.25 -1.27 119.74 125.50 2k1h s LYS 65 Ca 0.07 -1.01 -0.13 0.00 0.02 0.00 0.00 55.97 54.92 2k1h s LYS 65 Cb -0.14 -0.28 0.29 0.00 -0.52 0.00 0.00 37.83 37.18 2k1h s LYS 65 CO 0.04 0.03 1.02 -2.00 -0.92 0.00 0.00 175.35 173.53 2k1h s GLU 66 N -2.53 -1.02 0.54 1.68 2.12 0.79 -4.76 118.70 115.53 2k1h s GLU 66 Ca -0.01 0.78 0.32 0.00 0.36 0.00 0.00 54.97 56.43 2k1h s GLU 66 Cb -0.04 -1.55 1.45 0.00 0.26 0.00 0.00 34.13 34.26 2k1h s GLU 66 CO -0.02 -3.78 2.03 0.22 -0.54 0.00 0.00 175.26 173.18 2k1h h ASP 67 N -2.66 0.00 0.46 -1.70 3.58 -1.94 -1.86 116.42 112.29 2k1h h ASP 67 Ca -0.62 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.83 2k1h h ASP 67 Cb 1.34 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.39 2k1h h ASP 67 CO 0.51 0.07 -0.08 -3.20 -2.88 0.00 0.00 179.24 173.66 2k1h n ASN 68 N -3.27 0.28 -4.84 2.28 2.85 -1.26 -4.85 115.26 106.44 2k1h n ASN 68 Ca -0.01 -0.38 -0.32 0.00 -0.11 0.00 0.00 54.58 53.77 2k1h n ASN 68 Cb 0.28 -0.15 -0.05 0.00 1.24 0.00 0.00 39.78 41.10 2k1h n ASN 68 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 2k1h s ALA 69 N -2.54 3.17 -0.08 5.20 0.00 -0.70 -5.02 121.76 121.79 2k1h s ALA 69 Ca 0.28 0.13 -0.03 0.00 0.00 0.00 0.00 51.96 52.33 2k1h s ALA 69 Cb 0.20 -2.97 0.04 0.00 0.00 0.00 0.00 23.12 20.40 2k1h s ALA 69 CO 0.48 0.02 0.11 0.54 0.00 0.00 0.00 175.76 176.91 2k1h s ASN 70 N -2.70 1.09 0.65 0.00 6.03 -1.26 -4.90 114.94 113.85 2k1h s ASN 70 Ca 0.57 0.12 0.37 0.00 -1.03 0.00 0.00 52.86 52.89 2k1h s ASN 70 Cb -0.10 0.05 2.06 0.00 -3.03 0.00 0.00 41.25 40.23 2k1h s ASN 70 CO 0.24 -0.26 2.20 -0.50 -2.03 0.00 0.00 177.10 176.75 2k1h h TRP 71 N 8.40 0.00 -0.62 1.54 4.06 -1.93 -1.07 115.95 126.32 2k1h h TRP 71 Ca -0.13 0.00 0.06 0.00 2.06 0.00 0.00 58.89 60.88 2k1h h TRP 71 Cb 1.12 0.00 -0.04 0.00 -1.00 0.00 0.00 29.16 29.25 2k1h h TRP 71 CO 0.41 0.00 0.41 -0.91 -3.56 0.00 0.00 178.44 174.79 2k1h h ASN 72 N 0.00 0.56 0.33 -3.49 2.35 -2.01 0.44 115.58 113.76 2k1h h ASN 72 Ca 0.01 0.00 -0.23 0.00 -0.55 0.00 0.00 56.30 55.54 2k1h h ASN 72 Cb 0.26 -0.12 0.00 0.00 0.05 0.00 0.00 38.32 38.52 2k1h h ASN 72 CO -0.00 0.37 -0.95 -0.33 -1.65 0.00 0.00 177.43 174.87 2k1h h GLU 73 N 0.64 0.42 -0.34 0.81 4.39 -1.63 -3.27 114.58 115.60 2k1h h GLU 73 Ca 0.27 -0.45 -0.14 0.00 0.34 0.00 0.00 59.36 59.38 2k1h h GLU 73 Cb 0.24 0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 29.01 2k1h h GLU 73 CO -0.08 1.11 -0.35 -0.07 -1.16 0.00 0.00 179.01 178.47 2k1h h LEU 74 N 0.23 0.80 -0.58 1.33 4.07 -1.31 -3.30 115.31 116.55 2k1h h LEU 74 Ca -0.08 -0.34 0.05 0.00 0.08 0.00 0.00 57.88 57.59 2k1h h LEU 74 Cb 1.58 -0.22 -0.07 0.00 1.08 0.00 0.00 40.66 43.03 2k1h h LEU 74 CO 0.16 1.07 -0.34 0.18 -1.08 0.00 0.00 178.44 178.43 2k1h n LEU 75 N -4.06 -0.62 0.27 1.67 4.32 0.04 0.36 117.00 118.98 2k1h n LEU 75 Ca -0.01 1.37 0.12 0.00 -0.02 0.00 0.00 56.01 57.47 2k1h n LEU 75 Cb 0.50 -0.30 0.75 0.00 -1.62 0.00 0.00 43.42 42.75 2k1h n LEU 75 CO 0.46 -1.01 1.03 1.55 -1.22 0.00 0.00 177.39 178.20 2k1h h PRO 76 N 0.00 0.00 0.09 3.23 0.13 -1.74 0.73 132.00 134.43 2k1h h PRO 76 Ca 0.09 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.22 2k1h h PRO 76 Cb 0.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.37 2k1h h PRO 76 CO -0.55 0.07 -0.04 1.96 -0.23 0.00 0.00 178.00 179.21 2k1h h GLN 77 N 0.00 -0.11 -0.27 0.86 4.20 -0.17 -3.21 115.11 116.41 2k1h h GLN 77 Ca -0.00 0.01 -0.11 0.00 0.06 0.00 0.00 58.65 58.60 2k1h h GLN 77 Cb 0.17 0.03 -0.00 0.00 0.30 0.00 0.00 27.48 27.97 2k1h h GLN 77 CO 0.01 0.38 -0.27 -0.84 -0.67 0.00 0.00 178.83 177.44 2k1h h ILE 78 N -0.92 1.31 -0.95 2.54 3.07 -0.23 -3.06 117.51 119.27 2k1h h ILE 78 Ca -0.01 -1.44 0.21 0.00 1.55 0.00 0.00 64.86 65.17 2k1h h ILE 78 Cb 0.54 1.61 -0.08 0.00 -0.27 0.00 0.00 36.82 38.63 2k1h h ILE 78 CO 0.02 0.46 0.62 -0.08 -1.05 0.00 0.00 178.15 178.11 2k1h h GLU 79 N 0.40 0.43 -0.40 0.16 4.81 -1.00 0.40 114.58 119.39 2k1h h GLU 79 Ca 0.04 -0.03 -0.09 0.00 -0.13 0.00 0.00 59.36 59.15 2k1h h GLU 79 Cb 0.84 -0.10 -0.02 0.00 0.63 0.00 0.00 28.75 30.10 2k1h h GLU 79 CO 0.07 0.29 -0.14 -0.91 -0.73 0.00 0.00 179.01 177.59 2k1h h ASN 80 N 0.44 0.71 -0.38 1.04 -0.26 -1.53 -1.89 115.58 113.71 2k1h h ASN 80 Ca 0.51 -0.22 0.04 0.00 -0.56 0.00 0.00 56.30 56.07 2k1h h ASN 80 Cb 1.21 -0.19 -0.04 0.00 -1.06 0.00 0.00 38.32 38.24 2k1h h ASN 80 CO -0.22 0.87 0.16 0.74 -1.06 0.00 0.00 177.43 177.91 2k1h h THR 81 N 0.65 0.92 -0.10 2.81 2.02 -0.20 -0.82 112.91 118.19 2k1h h THR 81 Ca 0.11 -0.11 -0.13 0.00 0.77 0.00 0.00 66.41 67.04 2k1h h THR 81 Cb 0.60 0.57 -0.01 0.00 -1.74 0.00 0.00 68.15 67.57 2k1h h THR 81 CO 0.04 0.06 -0.52 -0.26 0.37 0.00 0.00 175.52 175.21 2k1h h PHE 82 N 0.33 0.35 -0.17 3.16 0.04 -1.41 -1.32 116.94 117.93 2k1h h PHE 82 Ca 0.17 -0.12 -0.00 0.00 2.80 0.00 0.00 57.97 60.82 2k1h h PHE 82 Cb 0.12 -0.07 -0.01 0.00 2.20 0.00 0.00 35.95 38.19 2k1h h PHE 82 CO -0.13 0.75 0.09 0.00 -0.60 0.00 0.00 178.31 178.42 2k1h h ALA 83 N 1.23 0.21 0.00 2.45 0.00 -0.60 -2.62 119.26 119.93 2k1h h ALA 83 Ca 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.85 2k1h h ALA 83 Cb 0.99 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.72 2k1h h ALA 83 CO 0.08 -0.24 -0.17 1.63 0.00 0.00 0.00 179.25 180.55 2k1h n LYS 84 N -4.91 0.03 -0.10 0.00 4.01 -0.38 -3.80 118.16 113.02 2k1h n LYS 84 Ca -0.04 0.02 -0.09 0.00 -0.51 0.00 0.00 58.31 57.69 2k1h n LYS 84 Cb 0.08 -1.53 -0.02 0.00 -0.51 0.00 0.00 35.03 33.05 2k1h n LYS 84 CO 0.00 0.00 0.00 1.03 -1.11 0.00 0.00 177.40 177.32 2k1h h SER 85 N 0.00 0.39 0.00 4.39 0.87 -0.84 -3.51 113.55 114.85 2k1h h SER 85 Ca 0.00 -0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.50 2k1h h SER 85 Cb 0.53 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.39 2k1h h SER 85 CO 0.00 0.33 0.00 -3.20 -0.53 0.00 0.00 176.83 173.43