#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s4i s PHE 41 N 0.00 3.44 0.00 0.00 0.40 -1.26 -4.68 117.98 115.88 1s4i s PHE 41 Ca 0.00 1.38 0.00 0.00 -0.60 0.00 0.00 56.93 57.71 1s4i s PHE 41 Cb 0.00 -3.10 0.00 0.00 0.51 0.00 0.00 43.02 40.43 1s4i s PHE 41 CO 0.00 -0.26 0.00 0.41 0.70 0.00 0.00 175.22 176.07 1s4i n GLY 42 N 3.33 0.00 2.85 4.36 0.00 0.18 -4.84 105.19 111.07 1s4i n GLY 42 Ca 0.07 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.66 1s4i n GLY 42 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1s4i n HIS 43 N -2.54 2.63 -1.65 1.61 8.25 -1.26 -4.88 115.22 117.37 1s4i n HIS 43 Ca 0.00 -2.70 -0.55 0.00 -0.26 0.00 0.00 57.72 54.21 1s4i n HIS 43 Cb 0.10 -1.65 -0.07 0.00 1.12 0.00 0.00 29.99 29.49 1s4i n HIS 43 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 1s4i n HIS 44 N 2.50 1.78 -4.60 4.41 -0.00 -1.26 -4.58 115.22 113.46 1s4i n HIS 44 Ca 0.38 0.60 -0.25 0.00 0.46 0.00 0.00 57.72 58.91 1s4i n HIS 44 Cb 0.33 -2.39 -0.14 0.00 -0.12 0.00 0.00 29.99 27.67 1s4i n HIS 44 CO 0.00 0.00 0.00 0.14 0.46 0.00 0.00 176.34 176.94 1s4i s VAL 45 N 2.06 1.63 0.03 3.57 -7.23 -0.45 -4.98 120.40 115.03 1s4i s VAL 45 Ca 0.92 -1.20 -0.01 0.00 -1.81 0.00 0.00 61.98 59.87 1s4i s VAL 45 Cb -1.02 -1.43 -0.04 0.00 0.56 0.00 0.00 36.38 34.45 1s4i s VAL 45 CO 0.57 0.18 0.18 -1.10 -0.31 0.00 0.00 175.10 174.61 1s4i s GLN 46 N -1.21 3.37 -0.22 4.82 -0.21 -1.26 -1.11 119.66 123.83 1s4i s GLN 46 Ca 0.07 -0.41 -0.06 0.00 0.02 0.00 0.00 55.36 54.98 1s4i s GLN 46 Cb -0.09 -3.03 -0.03 0.00 1.00 0.00 0.00 33.01 30.87 1s4i s GLN 46 CO 0.02 0.64 0.04 -0.51 -2.12 0.00 0.00 175.29 173.35 1s4i s LEU 47 N -2.18 3.37 0.09 2.90 1.43 -0.82 -4.13 118.68 119.33 1s4i s LEU 47 Ca 0.30 -0.19 0.07 0.00 -1.03 0.00 0.00 54.13 53.28 1s4i s LEU 47 Cb -0.13 -1.88 -0.04 0.00 0.03 0.00 0.00 46.19 44.18 1s4i s LEU 47 CO 0.22 0.02 -0.12 0.68 0.23 0.00 0.00 176.35 177.38 1s4i s VAL 48 N 1.27 3.24 0.00 -1.59 -7.23 -0.43 0.34 120.40 116.01 1s4i s VAL 48 Ca 0.04 -1.26 0.00 0.00 -1.81 0.00 0.00 61.98 58.95 1s4i s VAL 48 Cb -0.15 -2.49 0.00 0.00 0.56 0.00 0.00 36.38 34.31 1s4i s VAL 48 CO 0.02 0.16 0.00 -0.46 -0.31 0.00 0.00 175.10 174.51 1s4i n ASN 49 N 0.88 0.00 -2.95 4.85 0.23 -1.15 -1.36 115.26 115.77 1s4i n ASN 49 Ca -0.14 -0.84 -0.15 0.00 -0.53 0.00 0.00 54.58 52.91 1s4i n ASN 49 Cb 0.52 0.00 -0.03 0.00 -2.08 0.00 0.00 39.78 38.19 1s4i n ASN 49 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 1s4i n ARG 50 N -0.84 1.55 0.00 -3.83 1.74 -1.05 -3.08 116.66 111.16 1s4i n ARG 50 Ca 0.00 -1.11 0.00 0.00 -0.77 0.00 0.00 57.85 55.97 1s4i n ARG 50 Cb 0.00 -2.23 0.00 0.00 -1.02 0.00 0.00 32.46 29.21 1s4i n ARG 50 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 1s4i n GLU 51 N 3.98 0.00 -0.03 5.56 1.02 -1.26 -4.91 120.64 125.01 1s4i n GLU 51 Ca 0.33 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.47 1s4i n GLU 51 Cb 0.18 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.60 1s4i n GLU 51 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1s4i n GLY 52 N 0.00 2.68 3.55 0.62 0.00 -1.18 -4.94 105.19 105.93 1s4i n GLY 52 Ca 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.76 1s4i n GLY 52 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1s4i n LYS 53 N -2.00 0.79 -1.75 1.61 0.00 -1.26 -4.87 118.16 110.67 1s4i n LYS 53 Ca 0.00 -0.37 -0.43 0.00 0.00 0.00 0.00 58.31 57.51 1s4i n LYS 53 Cb 0.00 -3.46 -0.03 0.00 0.00 0.00 0.00 35.03 31.54 1s4i n LYS 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1s4i s ALA 54 N 13.07 3.05 -0.25 3.14 0.00 -1.26 -2.93 121.76 136.58 1s4i s ALA 54 Ca 0.98 0.81 0.12 0.00 0.00 0.00 0.00 51.96 53.86 1s4i s ALA 54 Cb -0.20 -3.97 0.50 0.00 0.00 0.00 0.00 23.12 19.45 1s4i s ALA 54 CO 0.20 -2.33 1.43 1.33 0.00 0.00 0.00 175.76 176.39 1s4i n VAL 55 N 6.94 2.43 -0.78 0.00 0.24 0.15 -4.98 118.33 122.33 1s4i n VAL 55 Ca 0.25 -2.46 0.00 0.00 -2.04 0.00 0.00 64.34 60.09 1s4i n VAL 55 Cb 0.44 -0.30 0.00 0.00 -1.47 0.00 0.00 33.84 32.52 1s4i n VAL 55 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1s4i n GLY 56 N -0.96 0.29 3.20 7.63 0.00 -1.25 0.14 105.19 114.25 1s4i n GLY 56 Ca 0.28 -1.75 -0.09 0.00 0.00 0.00 0.00 46.02 44.46 1s4i n GLY 56 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1s4i s PHE 57 N -2.01 0.58 0.08 1.61 -0.71 0.45 -1.95 117.98 116.03 1s4i s PHE 57 Ca 0.00 -0.99 0.05 0.00 -1.04 0.00 0.00 56.93 54.96 1s4i s PHE 57 Cb 0.00 -0.29 -0.03 0.00 -1.21 0.00 0.00 43.02 41.49 1s4i s PHE 57 CO 0.00 -0.56 -0.15 0.42 -1.34 0.00 0.00 175.22 173.59 1s4i s ILE 58 N -3.98 1.17 0.09 -4.49 1.01 -0.26 -1.41 121.20 113.33 1s4i s ILE 58 Ca 0.17 -1.34 -0.00 0.00 0.00 0.00 0.00 60.65 59.47 1s4i s ILE 58 Cb 0.06 -1.13 -0.04 0.00 0.01 0.00 0.00 42.46 41.36 1s4i s ILE 58 CO -0.02 -0.22 -0.01 -1.61 0.00 0.00 0.00 174.94 173.08 1s4i s GLU 59 N -1.80 0.79 0.00 2.79 2.02 -0.18 -1.34 118.70 120.99 1s4i s GLU 59 Ca -0.01 -1.34 0.02 0.00 0.02 0.00 0.00 54.97 53.66 1s4i s GLU 59 Cb -0.10 0.10 -0.01 0.00 0.10 0.00 0.00 34.13 34.22 1s4i s GLU 59 CO 0.02 -0.14 -0.06 0.42 0.02 0.00 0.00 175.26 175.53 1s4i s ILE 60 N -3.88 0.44 -0.10 -1.63 1.01 -1.26 -0.49 121.20 115.29 1s4i s ILE 60 Ca 0.15 -0.38 0.03 0.00 0.00 0.00 0.00 60.65 60.44 1s4i s ILE 60 Cb 0.07 -0.40 0.01 0.00 0.01 0.00 0.00 42.46 42.15 1s4i s ILE 60 CO -0.04 0.03 -0.20 -0.75 0.00 0.00 0.00 174.94 173.98 1s4i s LYS 61 N -0.39 2.64 -0.40 2.79 2.20 -0.33 -0.65 119.74 125.60 1s4i s LYS 61 Ca -0.00 -0.73 -0.27 0.00 -0.36 0.00 0.00 55.97 54.61 1s4i s LYS 61 Cb -0.03 -2.08 -0.06 0.00 -1.51 0.00 0.00 37.83 34.15 1s4i s LYS 61 CO -0.00 0.07 2.26 -2.00 -0.36 0.00 0.00 175.35 175.32 1s4i s GLU 62 N 0.60 2.56 0.36 4.03 2.12 -1.26 -1.49 118.70 125.62 1s4i s GLU 62 Ca -0.14 1.55 -0.04 0.00 0.36 0.00 0.00 54.97 56.69 1s4i s GLU 62 Cb -0.17 -4.47 0.08 0.00 0.26 0.00 0.00 34.13 29.83 1s4i s GLU 62 CO 0.04 -2.75 0.48 0.45 -0.54 0.00 0.00 175.26 172.94 1s4i n SER 63 N 13.89 0.20 -2.73 -1.70 2.88 -0.74 -4.53 113.62 120.89 1s4i n SER 63 Ca 0.32 -1.28 -0.03 0.00 -1.33 0.00 0.00 58.87 56.55 1s4i n SER 63 Cb 0.51 -0.36 0.02 0.00 -0.75 0.00 0.00 64.21 63.63 1s4i n SER 63 CO 0.00 0.00 0.00 1.51 -1.23 0.00 0.00 175.04 175.32 1s4i s ASP 64 N -2.82 -0.88 0.18 -3.46 3.84 -1.26 -4.75 116.67 107.51 1s4i s ASP 64 Ca 0.29 -1.04 -0.15 0.00 -0.00 0.00 0.00 52.55 51.65 1s4i s ASP 64 Cb -0.01 1.16 0.02 0.00 -1.38 0.00 0.00 42.92 42.71 1s4i s ASP 64 CO 0.20 -0.03 0.44 -1.81 -0.00 0.00 0.00 175.17 173.97 1s4i s ASP 65 N 0.95 -0.16 0.35 2.11 1.01 -1.26 -5.11 116.67 114.56 1s4i s ASP 65 Ca 0.27 -0.59 0.08 0.00 0.71 0.00 0.00 52.55 53.02 1s4i s ASP 65 Cb 0.06 0.53 -0.04 0.00 1.01 0.00 0.00 42.92 44.48 1s4i s ASP 65 CO -0.08 -0.99 0.16 -1.83 0.21 0.00 0.00 175.17 172.64 1s4i s GLU 66 N -3.90 2.38 1.85 8.23 1.03 -1.26 -5.14 118.70 121.89 1s4i s GLU 66 Ca 0.11 -1.56 0.00 0.00 0.03 0.00 0.00 54.97 53.55 1s4i s GLU 66 Cb 0.00 -2.18 0.00 0.00 -0.80 0.00 0.00 34.13 31.15 1s4i s GLU 66 CO -0.02 0.08 0.00 0.41 -1.33 0.00 0.00 175.26 174.39 1s4i n GLY 67 N -1.19 0.76 3.13 -3.83 0.00 -1.24 -4.34 105.19 98.48 1s4i n GLY 67 Ca -0.02 -1.30 -0.16 0.00 0.00 0.00 0.00 46.02 44.53 1s4i n GLY 67 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1s4i s LEU 68 N 0.00 2.27 -0.13 0.99 1.43 -0.93 -1.79 118.68 120.52 1s4i s LEU 68 Ca 0.00 -0.60 -0.06 0.00 -1.03 0.00 0.00 54.13 52.45 1s4i s LEU 68 Cb 0.00 -0.38 -0.04 0.00 0.03 0.00 0.00 46.19 45.80 1s4i s LEU 68 CO 0.00 -0.13 0.07 -1.81 0.23 0.00 0.00 176.35 174.71 1s4i s ASP 69 N -1.70 5.79 -0.16 2.29 1.01 -0.55 0.05 116.67 123.39 1s4i s ASP 69 Ca -0.05 0.24 0.01 0.00 0.71 0.00 0.00 52.55 53.46 1s4i s ASP 69 Cb -0.10 -1.85 0.01 0.00 1.01 0.00 0.00 42.92 41.99 1s4i s ASP 69 CO 0.02 0.32 -0.18 -0.63 0.21 0.00 0.00 175.17 174.90 1s4i s ILE 70 N -0.50 2.33 -0.43 0.77 1.01 0.48 -1.18 121.20 123.67 1s4i s ILE 70 Ca 0.10 -0.87 -0.15 0.00 0.00 0.00 0.00 60.65 59.74 1s4i s ILE 70 Cb -0.12 -1.97 0.04 0.00 0.01 0.00 0.00 42.46 40.42 1s4i s ILE 70 CO 0.02 0.53 0.33 -2.28 0.00 0.00 0.00 174.94 173.53 1s4i s HIS 71 N 1.01 3.25 -0.16 3.97 5.65 0.36 -0.69 115.29 128.68 1s4i s HIS 71 Ca -0.02 -0.79 -0.00 0.00 0.25 0.00 0.00 55.06 54.50 1s4i s HIS 71 Cb -0.15 -2.81 -0.01 0.00 -1.18 0.00 0.00 32.58 28.44 1s4i s HIS 71 CO -0.05 -0.68 -0.13 -1.50 -0.65 0.00 0.00 174.74 171.72 1s4i s ILE 72 N 1.64 2.85 -0.23 0.89 2.07 0.34 -1.01 121.20 127.74 1s4i s ILE 72 Ca 0.04 -0.71 -0.03 0.00 -1.41 0.00 0.00 60.65 58.55 1s4i s ILE 72 Cb -0.21 -2.21 0.08 0.00 0.13 0.00 0.00 42.46 40.24 1s4i s ILE 72 CO 0.08 0.51 0.07 -0.55 -1.91 0.00 0.00 174.94 173.14 1s4i s SER 73 N 0.77 3.23 0.09 4.50 0.15 -0.50 -1.21 113.70 120.74 1s4i s SER 73 Ca -0.05 -1.07 0.03 0.00 0.70 0.00 0.00 55.95 55.56 1s4i s SER 73 Cb -0.15 -0.60 -0.04 0.00 -1.71 0.00 0.00 66.02 63.52 1s4i s SER 73 CO 0.01 -0.35 -0.09 0.00 1.20 0.00 0.00 173.24 174.00 1s4i s ALA 74 N 1.86 1.04 0.51 5.45 0.00 0.71 -0.41 121.76 130.91 1s4i s ALA 74 Ca 0.03 -1.17 0.04 0.00 0.00 0.00 0.00 51.96 50.86 1s4i s ALA 74 Cb -0.17 0.05 -0.00 0.00 0.00 0.00 0.00 23.12 23.00 1s4i s ALA 74 CO -0.16 -0.06 0.17 -0.80 0.00 0.00 0.00 175.76 174.90 1s4i s ASN 75 N -2.44 4.33 -0.65 0.00 0.01 0.37 -1.32 114.94 115.25 1s4i s ASN 75 Ca 0.05 -1.43 0.00 0.00 -0.71 0.00 0.00 52.86 50.77 1s4i s ASN 75 Cb -0.02 0.32 0.00 0.00 0.41 0.00 0.00 41.25 41.96 1s4i s ASN 75 CO -0.01 -0.89 0.00 -1.20 -1.51 0.00 0.00 177.10 173.50 1s4i n SER 76 N -1.43 -4.53 -4.89 -1.22 7.64 -1.08 -4.87 113.62 103.24 1s4i n SER 76 Ca -0.10 0.15 -0.29 0.00 1.01 0.00 0.00 58.87 59.64 1s4i n SER 76 Cb 0.66 -3.24 0.01 0.00 -1.01 0.00 0.00 64.21 60.62 1s4i n SER 76 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1s4i s LEU 77 N -1.57 3.41 -0.23 -3.43 1.43 -0.64 -4.98 118.68 112.67 1s4i s LEU 77 Ca 0.00 1.18 -0.28 0.00 -1.03 0.00 0.00 54.13 53.99 1s4i s LEU 77 Cb 0.00 -4.18 -0.04 0.00 0.03 0.00 0.00 46.19 42.00 1s4i s LEU 77 CO 0.00 -0.74 1.99 -0.60 0.23 0.00 0.00 176.35 177.23 1s4i s ARG 78 N -4.98 3.37 0.04 1.70 3.52 -1.26 -4.09 118.95 117.24 1s4i s ARG 78 Ca 0.51 1.85 -0.37 0.00 -0.13 0.00 0.00 55.73 57.60 1s4i s ARG 78 Cb -0.11 -4.26 -0.16 0.00 -1.56 0.00 0.00 34.95 28.87 1s4i s ARG 78 CO 0.50 -1.82 1.45 -2.30 -0.81 0.00 0.00 175.30 172.31 1s4i n PRO 79 N 8.41 1.32 -0.87 5.12 -0.02 -1.26 -1.40 135.00 146.29 1s4i n PRO 79 Ca 0.25 0.48 0.00 0.00 -2.02 0.00 0.00 63.50 62.21 1s4i n PRO 79 Cb 0.45 -2.15 0.00 0.00 -0.02 0.00 0.00 33.50 31.78 1s4i n PRO 79 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s4i n GLY 80 N 2.94 0.55 3.77 -1.23 0.00 -0.75 -4.94 105.19 105.53 1s4i n GLY 80 Ca 0.19 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.82 1s4i n GLY 80 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s4i s ALA 81 N -2.57 3.35 -0.21 4.61 0.00 -0.50 -4.72 121.76 121.72 1s4i s ALA 81 Ca 0.00 1.25 -0.19 0.00 0.00 0.00 0.00 51.96 53.01 1s4i s ALA 81 Cb 0.00 -3.48 -0.03 0.00 0.00 0.00 0.00 23.12 19.61 1s4i s ALA 81 CO 0.00 -0.76 0.57 -1.12 0.00 0.00 0.00 175.76 174.45 1s4i s SER 82 N -0.65 6.59 -0.06 0.00 0.01 -1.26 -0.81 113.70 117.53 1s4i s SER 82 Ca 0.54 0.72 0.04 0.00 1.31 0.00 0.00 55.95 58.56 1s4i s SER 82 Cb -0.39 -2.32 0.00 0.00 0.21 0.00 0.00 66.02 63.53 1s4i s SER 82 CO 0.50 -0.25 -0.18 -0.76 0.41 0.00 0.00 173.24 172.97 1s4i s LEU 83 N 1.93 1.88 0.14 2.44 1.43 0.14 -2.03 118.68 124.61 1s4i s LEU 83 Ca 0.26 -0.39 -0.33 0.00 -1.03 0.00 0.00 54.13 52.64 1s4i s LEU 83 Cb -0.16 -1.05 -0.17 0.00 0.03 0.00 0.00 46.19 44.84 1s4i s LEU 83 CO 0.10 0.12 0.89 0.61 0.23 0.00 0.00 176.35 178.30 1s4i n GLY 84 N 3.43 -0.73 2.73 -3.19 0.00 -0.31 -0.43 105.19 106.69 1s4i n GLY 84 Ca -0.20 0.51 -0.19 0.00 0.00 0.00 0.00 46.02 46.14 1s4i n GLY 84 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1s4i s PHE 85 N -0.49 -0.19 0.11 1.61 5.36 -1.26 -1.35 117.98 121.77 1s4i s PHE 85 Ca 0.74 0.16 0.06 0.00 -0.96 0.00 0.00 56.93 56.92 1s4i s PHE 85 Cb -0.99 -0.41 -0.04 0.00 -0.34 0.00 0.00 43.02 41.25 1s4i s PHE 85 CO 0.55 -0.57 -0.14 -1.01 -1.46 0.00 0.00 175.22 172.60 1s4i s HIS 86 N 2.29 1.35 -0.18 10.12 3.76 -0.87 -2.41 115.29 129.35 1s4i s HIS 86 Ca 0.06 -0.56 -0.19 0.00 -0.15 0.00 0.00 55.06 54.22 1s4i s HIS 86 Cb -0.16 -0.72 -0.03 0.00 1.11 0.00 0.00 32.58 32.79 1s4i s HIS 86 CO -0.11 0.12 0.53 0.42 -0.85 0.00 0.00 174.74 174.85 1s4i s ILE 87 N -2.08 5.10 0.37 0.60 1.01 -0.20 -1.08 121.20 124.92 1s4i s ILE 87 Ca 0.08 1.00 0.07 0.00 0.00 0.00 0.00 60.65 61.80 1s4i s ILE 87 Cb -0.05 -3.86 -0.02 0.00 0.01 0.00 0.00 42.46 38.54 1s4i s ILE 87 CO 0.03 0.19 0.35 -0.31 0.00 0.00 0.00 174.94 175.20 1s4i s TYR 88 N 1.51 2.85 -0.72 3.97 2.02 0.97 -2.10 117.35 125.84 1s4i s TYR 88 Ca 0.25 -0.37 0.26 0.00 -0.37 0.00 0.00 57.07 56.84 1s4i s TYR 88 Cb -0.15 -1.98 0.67 0.00 -0.40 0.00 0.00 41.96 40.10 1s4i s TYR 88 CO 0.10 0.03 1.63 -0.85 -1.57 0.00 0.00 175.55 174.88 1s4i n GLU 89 N -1.48 0.25 -4.76 -0.62 0.28 0.63 -2.12 120.64 112.82 1s4i n GLU 89 Ca 0.01 0.16 -0.24 0.00 -0.16 0.00 0.00 57.16 56.92 1s4i n GLU 89 Cb 0.60 -1.74 -0.15 0.00 1.43 0.00 0.00 31.44 31.58 1s4i n GLU 89 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 177.13 177.18 1s4i s LYS 90 N -3.11 1.32 -0.46 3.44 2.20 -1.23 -4.50 119.74 117.40 1s4i s LYS 90 Ca 0.09 -0.61 -0.11 0.00 -0.36 0.00 0.00 55.97 54.98 1s4i s LYS 90 Cb 0.13 -1.29 -0.10 0.00 -1.51 0.00 0.00 37.83 35.06 1s4i s LYS 90 CO 0.64 0.35 1.64 0.41 -0.36 0.00 0.00 175.35 178.03 1s4i n GLY 91 N 2.60 2.17 2.73 5.54 0.00 -1.02 -3.33 105.19 113.87 1s4i n GLY 91 Ca -0.15 -0.66 -0.21 0.00 0.00 0.00 0.00 46.02 45.00 1s4i n GLY 91 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1s4i s SER 92 N 4.74 1.29 -0.67 1.61 0.15 -1.26 -4.79 113.70 114.78 1s4i s SER 92 Ca 0.34 -0.00 0.06 0.00 0.70 0.00 0.00 55.95 57.05 1s4i s SER 92 Cb 0.08 -0.28 0.21 0.00 -1.71 0.00 0.00 66.02 64.32 1s4i s SER 92 CO 0.06 -0.21 0.62 0.00 1.20 0.00 0.00 173.24 174.90 1s4i s VAL 94 N -1.94 5.16 0.61 0.00 1.01 -0.91 -5.00 120.40 119.33 1s4i s VAL 94 Ca 0.32 0.78 -0.14 0.00 0.00 0.00 0.00 61.98 62.95 1s4i s VAL 94 Cb 0.06 -3.77 -0.03 0.00 0.00 0.00 0.00 36.38 32.63 1s4i s VAL 94 CO -0.09 0.21 1.04 -0.13 0.00 0.00 0.00 175.10 176.13 1s4i s ARG 95 N 1.51 3.41 -0.10 2.72 3.00 -1.26 -2.55 118.95 125.67 1s4i s ARG 95 Ca 0.20 0.99 -0.01 0.00 0.00 0.00 0.00 55.73 56.92 1s4i s ARG 95 Cb -0.15 -2.05 -0.00 0.00 0.00 0.00 0.00 34.95 32.74 1s4i s ARG 95 CO 0.09 -0.72 -0.00 -1.00 0.00 0.00 0.00 175.30 173.66 1s4i h PRO 96 N 0.08 0.00 -0.47 3.54 0.13 -1.95 -3.45 132.00 129.88 1s4i h PRO 96 Ca -0.45 0.00 0.14 0.00 -0.87 0.00 0.00 66.00 64.81 1s4i h PRO 96 Cb 1.20 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.31 1s4i h PRO 96 CO 0.59 0.01 0.94 -0.25 -0.23 0.00 0.00 178.00 179.06 1s4i n ASP 97 N -4.77 0.00 0.00 1.44 9.92 -1.26 -4.78 116.55 117.10 1s4i n ASP 97 Ca -0.00 0.53 0.00 0.00 -0.53 0.00 0.00 54.79 54.79 1s4i n ASP 97 Cb 0.02 -0.12 0.00 0.00 -0.64 0.00 0.00 41.12 40.38 1s4i n ASP 97 CO 0.00 0.00 0.00 0.49 0.13 0.00 0.00 177.20 177.82 1s4i n PHE 98 N -2.57 0.00 -0.39 1.24 3.72 -1.06 -4.60 117.46 113.80 1s4i n PHE 98 Ca 0.11 0.00 0.39 0.00 -0.05 0.00 0.00 57.45 57.89 1s4i n PHE 98 Cb 1.08 -1.69 0.76 0.00 -0.94 0.00 0.00 39.48 38.69 1s4i n PHE 98 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1s4i h GLU 99 N 0.00 0.00 -3.52 -1.08 4.39 -1.86 -1.99 114.58 110.52 1s4i h GLU 99 Ca 0.00 0.00 -0.80 0.00 0.34 0.00 0.00 59.36 58.90 1s4i h GLU 99 Cb 0.67 0.00 -0.28 0.00 -0.10 0.00 0.00 28.75 29.04 1s4i h GLU 99 CO 0.00 0.00 0.44 -1.13 -1.16 0.00 0.00 179.01 177.16 1s4i n SER 100 N -4.11 5.50 0.00 1.42 3.41 -1.26 -4.28 113.62 114.29 1s4i n SER 100 Ca 0.29 -3.06 0.00 0.00 -0.26 0.00 0.00 58.87 55.84 1s4i n SER 100 Cb 1.40 -1.36 0.00 0.00 -0.26 0.00 0.00 64.21 63.99 1s4i n SER 100 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1s4i n ALA 101 N 2.60 0.00 -3.00 7.33 0.00 -0.75 -2.14 120.51 124.55 1s4i n ALA 101 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.68 1s4i n ALA 101 Cb 0.39 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.84 1s4i n ALA 101 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s4i n GLY 102 N -0.17 2.75 1.74 0.00 0.00 -1.26 -4.17 105.19 104.08 1s4i n GLY 102 Ca 0.00 -0.24 -0.01 0.00 0.00 0.00 0.00 46.02 45.77 1s4i n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1s4i n GLY 103 N 4.32 -4.25 3.49 -0.02 0.00 -1.26 -4.75 105.19 102.71 1s4i n GLY 103 Ca 0.00 -0.03 -0.56 0.00 0.00 0.00 0.00 46.02 45.43 1s4i n GLY 103 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1s4i n PRO 104 N 0.88 0.12 -2.35 1.61 -0.02 -1.26 -0.27 135.00 133.71 1s4i n PRO 104 Ca -0.05 0.04 -0.43 0.00 -2.02 0.00 0.00 63.50 61.04 1s4i n PRO 104 Cb 0.08 -1.46 -0.02 0.00 -0.02 0.00 0.00 33.50 32.07 1s4i n PRO 104 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 1s4i s PHE 105 N -0.16 2.36 -0.38 6.00 2.19 -0.89 -4.54 117.98 122.57 1s4i s PHE 105 Ca 0.85 0.64 0.12 0.00 0.33 0.00 0.00 56.93 58.87 1s4i s PHE 105 Cb -1.17 -4.32 0.37 0.00 -1.31 0.00 0.00 43.02 36.58 1s4i s PHE 105 CO 0.56 -1.99 0.89 -1.71 1.83 0.00 0.00 175.22 174.80 1s4i n ASN 106 N 9.02 0.21 -0.05 6.13 5.15 -1.26 -1.52 115.26 132.94 1s4i n ASN 106 Ca 0.16 -3.03 0.15 0.00 -0.60 0.00 0.00 54.58 51.27 1s4i n ASN 106 Cb 0.48 -0.04 0.57 0.00 -0.53 0.00 0.00 39.78 40.27 1s4i n ASN 106 CO 0.00 0.00 0.00 1.55 1.40 0.00 0.00 177.26 180.21 1s4i h PRO 107 N 2.93 0.24 -0.44 1.20 0.13 -1.89 -1.85 132.00 132.31 1s4i h PRO 107 Ca -0.01 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.11 1s4i h PRO 107 Cb 1.06 -0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.14 1s4i h PRO 107 CO 0.39 0.16 0.00 1.28 -0.23 0.00 0.00 178.00 179.60 1s4i n LEU 108 N -4.45 2.37 -3.84 1.56 4.32 -1.26 -4.97 117.00 110.73 1s4i n LEU 108 Ca 0.10 -1.19 -0.35 0.00 -0.02 0.00 0.00 56.01 54.56 1s4i n LEU 108 Cb 0.46 -0.30 0.02 0.00 -1.62 0.00 0.00 43.42 41.99 1s4i n LEU 108 CO 0.35 0.59 -0.13 -3.20 -1.22 0.00 0.00 177.39 173.78 1s4i n ASN 109 N 0.80 -4.87 -4.89 -1.43 5.15 -0.70 -4.99 115.26 104.33 1s4i n ASN 109 Ca 0.15 -1.07 -0.25 0.00 -0.60 0.00 0.00 54.58 52.80 1s4i n ASN 109 Cb 0.37 -2.36 -0.01 0.00 -0.53 0.00 0.00 39.78 37.25 1s4i n ASN 109 CO 0.00 0.00 0.00 -0.54 1.40 0.00 0.00 177.26 178.12 1s4i s LYS 110 N -6.18 2.29 0.75 1.20 1.02 -1.26 -5.12 119.74 112.45 1s4i s LYS 110 Ca 0.34 -1.95 -0.06 0.00 0.02 0.00 0.00 55.97 54.33 1s4i s LYS 110 Cb -0.16 -2.13 0.11 0.00 -0.52 0.00 0.00 37.83 35.13 1s4i s LYS 110 CO 0.91 -0.53 1.06 -1.21 -0.92 0.00 0.00 175.35 174.66 1s4i s GLU 111 N -4.24 1.72 0.14 1.68 2.02 -0.47 -4.74 118.70 114.81 1s4i s GLU 111 Ca 0.36 -0.60 -0.16 0.00 0.02 0.00 0.00 54.97 54.60 1s4i s GLU 111 Cb -0.02 -2.17 -0.07 0.00 0.10 0.00 0.00 34.13 31.97 1s4i s GLU 111 CO 0.22 -1.53 0.58 -1.58 0.02 0.00 0.00 175.26 172.97 1s4i s HIS 112 N -3.32 3.65 0.00 1.61 5.65 -1.26 0.35 115.29 121.97 1s4i s HIS 112 Ca 0.65 1.15 0.00 0.00 0.25 0.00 0.00 55.06 57.10 1s4i s HIS 112 Cb -0.07 -2.43 0.00 0.00 -1.18 0.00 0.00 32.58 28.90 1s4i s HIS 112 CO 0.46 0.45 0.00 0.41 -0.65 0.00 0.00 174.74 175.40 1s4i n GLY 113 N 0.96 3.43 0.30 1.59 0.00 -1.26 -4.37 105.19 105.84 1s4i n GLY 113 Ca -0.06 -1.26 0.21 0.00 0.00 0.00 0.00 46.02 44.90 1s4i n GLY 113 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 1s4i h PHE 114 N 0.00 0.00 -0.01 1.61 0.05 -1.91 -2.53 116.94 114.15 1s4i h PHE 114 Ca 0.00 0.00 0.00 0.00 3.82 0.00 0.00 57.97 61.79 1s4i h PHE 114 Cb 0.00 0.00 0.00 0.00 2.00 0.00 0.00 35.95 37.95 1s4i h PHE 114 CO 0.00 0.00 -0.41 0.09 -0.18 0.00 0.00 178.31 177.81 1s4i n ASN 115 N -2.94 1.53 -4.70 2.17 3.02 -0.08 -4.95 115.26 109.30 1s4i n ASN 115 Ca -0.02 -1.26 -0.41 0.00 -0.03 0.00 0.00 54.58 52.85 1s4i n ASN 115 Cb 0.09 0.55 -0.04 0.00 -0.61 0.00 0.00 39.78 39.77 1s4i n ASN 115 CO 0.00 0.00 0.00 0.21 -2.62 0.00 0.00 177.26 174.85 1s4i s ASN 116 N -2.04 7.18 0.50 6.41 3.84 -0.96 -4.93 114.94 124.95 1s4i s ASN 116 Ca 0.13 1.43 0.23 0.00 0.21 0.00 0.00 52.86 54.85 1s4i s ASN 116 Cb 0.13 -2.50 1.30 0.00 -0.55 0.00 0.00 41.25 39.63 1s4i s ASN 116 CO 0.46 -0.26 1.98 -0.65 -2.79 0.00 0.00 177.10 175.83 1s4i h PRO 117 N 6.91 0.11 -0.79 0.43 0.11 -1.92 -1.21 132.00 135.64 1s4i h PRO 117 Ca -0.38 -0.01 -0.27 0.00 0.11 0.00 0.00 66.00 65.46 1s4i h PRO 117 Cb 1.19 -0.02 -0.16 0.00 0.11 0.00 0.00 31.00 32.11 1s4i h PRO 117 CO 0.78 0.07 0.34 -1.33 -0.21 0.00 0.00 178.00 177.65 1s4i n MET 118 N -4.40 3.53 -2.51 1.05 2.81 -1.26 -5.01 117.12 111.32 1s4i n MET 118 Ca 0.11 -3.09 -0.29 0.00 -1.81 0.00 0.00 57.70 52.61 1s4i n MET 118 Cb 0.59 -2.22 -0.01 0.00 -0.71 0.00 0.00 33.22 30.86 1s4i n MET 118 CO 0.00 0.00 0.00 0.20 1.51 0.00 0.00 175.97 177.68 1s4i s GLY 119 N -1.07 1.72 0.00 3.03 0.00 -0.46 -1.36 107.32 109.18 1s4i s GLY 119 Ca 0.56 -0.26 0.00 0.00 0.00 0.00 0.00 44.72 45.02 1s4i s GLY 119 CO 0.13 -0.05 0.00 -2.39 0.00 0.00 0.00 173.10 170.79 1s4i n HIS 120 N -2.01 0.00 -1.93 1.90 1.44 1.09 -4.67 115.22 111.04 1s4i n HIS 120 Ca 0.03 0.00 -0.39 0.00 -2.01 0.00 0.00 57.72 55.35 1s4i n HIS 120 Cb 0.54 -0.84 0.02 0.00 0.12 0.00 0.00 29.99 29.83 1s4i n HIS 120 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 1s4i s HIS 121 N 0.00 2.56 0.59 -1.40 3.76 -1.19 -4.74 115.29 114.86 1s4i s HIS 121 Ca 0.00 1.38 0.29 0.00 -0.15 0.00 0.00 55.06 56.58 1s4i s HIS 121 Cb 0.00 -3.73 1.71 0.00 1.11 0.00 0.00 32.58 31.67 1s4i s HIS 121 CO 0.00 -2.49 2.15 0.00 -0.85 0.00 0.00 174.74 173.55 1s4i h ALA 122 N 2.08 1.71 -0.52 -1.40 0.00 -1.84 -0.28 119.26 119.00 1s4i h ALA 122 Ca -0.50 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.40 1s4i h ALA 122 Cb 1.27 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.07 1s4i h ALA 122 CO 0.60 -0.20 0.00 0.41 0.00 0.00 0.00 179.25 180.06 1s4i n GLY 123 N -1.37 1.86 3.69 0.00 0.00 -0.58 -4.60 105.19 104.19 1s4i n GLY 123 Ca 0.00 -0.62 -0.42 0.00 0.00 0.00 0.00 46.02 44.98 1s4i n GLY 123 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1s4i s ASP 124 N -0.88 7.23 0.29 1.61 -0.00 -0.12 -1.03 116.67 123.76 1s4i s ASP 124 Ca 0.38 1.51 0.08 0.00 -0.00 0.00 0.00 52.55 54.52 1s4i s ASP 124 Cb 0.22 -2.55 -0.06 0.00 -0.00 0.00 0.00 42.92 40.54 1s4i s ASP 124 CO 0.21 -0.45 -0.09 -0.76 -0.00 0.00 0.00 175.17 174.08 1s4i s LEU 125 N 2.05 2.55 0.57 1.23 1.43 -1.01 -4.96 118.68 120.54 1s4i s LEU 125 Ca 0.48 -1.16 -0.20 0.00 -1.03 0.00 0.00 54.13 52.21 1s4i s LEU 125 Cb -0.18 -0.76 -0.04 0.00 0.03 0.00 0.00 46.19 45.24 1s4i s LEU 125 CO 0.17 -0.26 1.30 -2.84 0.23 0.00 0.00 176.35 174.95 1s4i s PRO 126 N -3.67 3.01 0.52 1.29 0.02 -1.26 -4.45 135.00 130.45 1s4i s PRO 126 Ca 0.29 2.09 -0.21 0.00 0.02 0.00 0.00 61.00 63.19 1s4i s PRO 126 Cb 0.02 -2.11 -0.08 0.00 0.02 0.00 0.00 34.50 32.35 1s4i s PRO 126 CO 0.13 -1.24 0.98 0.09 -0.33 0.00 0.00 177.00 176.62 1s4i n ASN 127 N -1.29 0.99 -4.75 2.53 5.03 -1.26 -4.47 115.26 112.03 1s4i n ASN 127 Ca 0.12 0.91 -0.40 0.00 0.87 0.00 0.00 54.58 56.08 1s4i n ASN 127 Cb 0.47 -1.37 -0.05 0.00 -1.02 0.00 0.00 39.78 37.80 1s4i n ASN 127 CO 0.00 0.00 0.00 -0.76 -1.83 0.00 0.00 177.26 174.67 1s4i s LEU 128 N -1.25 4.52 -0.31 3.41 1.43 0.43 -4.83 118.68 122.07 1s4i s LEU 128 Ca 0.69 1.62 -0.07 0.00 -1.03 0.00 0.00 54.13 55.34 1s4i s LEU 128 Cb -0.48 -3.36 0.02 0.00 0.03 0.00 0.00 46.19 42.40 1s4i s LEU 128 CO 0.52 0.06 0.10 -1.61 0.23 0.00 0.00 176.35 175.65 1s4i s GLU 129 N -0.44 2.97 -0.09 1.70 0.41 -1.26 -0.68 118.70 121.31 1s4i s GLU 129 Ca 0.40 -0.94 -0.17 0.00 -0.41 0.00 0.00 54.97 53.84 1s4i s GLU 129 Cb -0.22 -3.42 -0.05 0.00 -1.78 0.00 0.00 34.13 28.66 1s4i s GLU 129 CO 0.26 -0.51 0.44 0.08 -0.49 0.00 0.00 175.26 175.04 1s4i s VAL 130 N 1.48 5.15 1.06 2.63 1.01 0.01 -4.78 120.40 126.97 1s4i s VAL 130 Ca 0.02 0.88 -0.17 0.00 0.00 0.00 0.00 61.98 62.71 1s4i s VAL 130 Cb -0.18 -3.77 0.23 0.00 0.00 0.00 0.00 36.38 32.65 1s4i s VAL 130 CO 0.03 0.40 1.19 -0.83 0.00 0.00 0.00 175.10 175.89 1s4i s GLY 131 N 0.18 1.65 0.43 4.51 0.00 -0.68 -1.81 107.32 111.60 1s4i s GLY 131 Ca 0.24 -0.95 0.10 0.00 0.00 0.00 0.00 44.72 44.11 1s4i s GLY 131 CO 0.10 -0.18 2.04 0.00 0.00 0.00 0.00 173.10 175.06 1s4i h ALA 132 N -2.02 1.71 -0.21 3.20 0.00 -1.92 -0.09 119.26 119.94 1s4i h ALA 132 Ca -0.46 -0.07 0.07 0.00 0.00 0.00 0.00 54.91 54.44 1s4i h ALA 132 Cb 1.28 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 18.93 1s4i h ALA 132 CO 0.41 0.23 0.04 -3.47 0.00 0.00 0.00 179.25 176.46 1s4i n ASP 133 N -4.43 0.01 0.00 0.00 -0.08 -1.26 -4.70 116.55 106.09 1s4i n ASP 133 Ca 0.01 0.35 0.00 0.00 -1.51 0.00 0.00 54.79 53.63 1s4i n ASP 133 Cb 0.13 -0.14 0.00 0.00 2.34 0.00 0.00 41.12 43.45 1s4i n ASP 133 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1s4i n GLY 134 N -1.09 0.46 3.54 0.27 0.00 -0.07 -4.80 105.19 103.51 1s4i n GLY 134 Ca 0.06 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.81 1s4i n GLY 134 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s4i s LYS 135 N -0.26 1.97 0.01 1.61 1.02 -1.26 -1.62 119.74 121.21 1s4i s LYS 135 Ca 0.00 -1.30 0.03 0.00 0.02 0.00 0.00 55.97 54.72 1s4i s LYS 135 Cb 0.00 -2.11 -0.01 0.00 -0.52 0.00 0.00 37.83 35.19 1s4i s LYS 135 CO 0.00 0.43 -0.09 0.54 -0.92 0.00 0.00 175.35 175.31 1s4i s VAL 136 N -1.66 0.72 -0.39 3.17 0.11 -0.43 -1.69 120.40 120.22 1s4i s VAL 136 Ca 0.24 -0.55 0.05 0.00 -2.93 0.00 0.00 61.98 58.79 1s4i s VAL 136 Cb -0.09 -0.63 0.17 0.00 -1.53 0.00 0.00 36.38 34.30 1s4i s VAL 136 CO 0.14 0.09 0.49 -0.62 -3.33 0.00 0.00 175.10 171.87 1s4i s ASP 137 N -0.52 -0.08 0.10 3.54 -1.08 -1.24 -0.21 116.67 117.19 1s4i s ASP 137 Ca 0.01 -1.24 -0.04 0.00 -0.52 0.00 0.00 52.55 50.76 1s4i s ASP 137 Cb -0.05 1.20 -0.03 0.00 -1.46 0.00 0.00 42.92 42.59 1s4i s ASP 137 CO 0.00 -0.21 0.09 0.68 0.52 0.00 0.00 175.17 176.25 1s4i s VAL 138 N 1.59 0.14 -0.19 1.11 -7.23 -0.35 -5.00 120.40 110.47 1s4i s VAL 138 Ca 0.17 -1.66 -0.04 0.00 -1.81 0.00 0.00 61.98 58.63 1s4i s VAL 138 Cb -0.10 -1.73 -0.02 0.00 0.56 0.00 0.00 36.38 35.09 1s4i s VAL 138 CO -0.04 -0.63 -0.02 -0.63 -0.31 0.00 0.00 175.10 173.46 1s4i s ILE 139 N -3.96 3.76 0.30 -0.62 1.09 -1.26 -0.51 121.20 120.00 1s4i s ILE 139 Ca 0.14 -0.38 0.09 0.00 -1.10 0.00 0.00 60.65 59.40 1s4i s ILE 139 Cb 0.06 -2.69 -0.06 0.00 -1.06 0.00 0.00 42.46 38.72 1s4i s ILE 139 CO -0.04 0.44 -0.10 0.00 -0.10 0.00 0.00 174.94 175.14 1s4i s MET 140 N 0.99 1.65 -0.08 2.79 0.23 0.13 -4.95 119.30 120.05 1s4i s MET 140 Ca 0.01 -1.82 -0.00 0.00 -1.03 0.00 0.00 55.69 52.85 1s4i s MET 140 Cb -0.14 -1.45 -0.03 0.00 -1.53 0.00 0.00 34.83 31.68 1s4i s MET 140 CO 0.01 0.13 -0.06 1.21 -2.03 0.00 0.00 175.02 174.29 1s4i s ASN 141 N -3.50 4.72 -0.64 -1.18 3.84 -1.26 -0.38 114.94 116.53 1s4i s ASN 141 Ca 0.30 -0.02 -0.02 0.00 0.21 0.00 0.00 52.86 53.32 1s4i s ASN 141 Cb 0.02 -1.31 0.16 0.00 -0.55 0.00 0.00 41.25 39.57 1s4i s ASN 141 CO 0.14 0.33 0.46 0.00 -2.79 0.00 0.00 177.10 175.23 1s4i s ALA 142 N -0.62 3.62 0.36 1.71 0.00 0.11 -4.94 121.76 121.99 1s4i s ALA 142 Ca 0.09 -3.32 0.19 0.00 0.00 0.00 0.00 51.96 48.93 1s4i s ALA 142 Cb -0.12 -2.66 1.01 0.00 0.00 0.00 0.00 23.12 21.35 1s4i s ALA 142 CO 0.02 -2.12 1.92 -1.00 0.00 0.00 0.00 175.76 174.58 1s4i h PRO 143 N 6.92 0.00 -0.99 0.00 0.13 -1.81 -2.44 132.00 133.82 1s4i h PRO 143 Ca -0.00 0.00 -0.64 0.00 -0.87 0.00 0.00 66.00 64.49 1s4i h PRO 143 Cb 0.94 0.00 -0.30 0.00 0.13 0.00 0.00 31.00 31.77 1s4i h PRO 143 CO 0.72 0.26 0.78 -0.25 -0.23 0.00 0.00 178.00 179.27 1s4i n ASP 144 N -3.86 6.73 -4.28 1.44 8.00 -1.26 -3.67 116.55 119.64 1s4i n ASP 144 Ca -0.02 -3.75 -0.15 0.00 0.71 0.00 0.00 54.79 51.58 1s4i n ASP 144 Cb 0.34 -0.93 -0.10 0.00 -0.02 0.00 0.00 41.12 40.41 1s4i n ASP 144 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1s4i s THR 145 N -4.47 0.59 0.07 -3.53 -4.23 -1.17 -4.76 115.64 98.15 1s4i s THR 145 Ca 0.63 -1.99 -0.20 0.00 -1.18 0.00 0.00 61.69 58.94 1s4i s THR 145 Cb 0.50 -2.42 0.05 0.00 1.34 0.00 0.00 72.50 71.96 1s4i s THR 145 CO 0.02 -0.19 0.48 -0.55 -0.54 0.00 0.00 174.62 173.83 1s4i s SER 146 N -3.25 -0.37 0.00 3.99 0.15 0.24 -4.19 113.70 110.28 1s4i s SER 146 Ca 0.32 0.00 0.10 0.00 0.70 0.00 0.00 55.95 57.07 1s4i s SER 146 Cb 0.07 0.48 -0.07 0.00 -1.71 0.00 0.00 66.02 64.80 1s4i s SER 146 CO 0.10 -0.76 0.49 0.18 1.20 0.00 0.00 173.24 174.44 1s4i n LEU 147 N 0.21 0.73 -4.62 3.45 4.77 -1.26 -0.97 117.00 119.30 1s4i n LEU 147 Ca -0.18 -0.60 -0.43 0.00 -0.03 0.00 0.00 56.01 54.78 1s4i n LEU 147 Cb 0.61 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.68 1s4i n LEU 147 CO 0.18 0.16 1.12 -0.54 -1.33 0.00 0.00 177.39 176.98 1s4i s LYS 148 N -1.71 3.81 0.58 3.23 1.02 -1.26 -4.72 119.74 120.69 1s4i s LYS 148 Ca 0.05 1.01 -0.18 0.00 0.02 0.00 0.00 55.97 56.87 1s4i s LYS 148 Cb 0.08 -3.90 -0.07 0.00 -0.52 0.00 0.00 37.83 33.41 1s4i s LYS 148 CO 0.34 -1.26 0.73 1.17 -0.92 0.00 0.00 175.35 175.42 1s4i n LYS 149 N 7.56 0.70 -0.37 1.68 0.00 -1.26 -2.21 118.16 124.26 1s4i n LYS 149 Ca 0.14 0.27 0.00 0.00 0.00 0.00 0.00 58.31 58.73 1s4i n LYS 149 Cb 0.47 -1.91 0.00 0.00 0.00 0.00 0.00 35.03 33.59 1s4i n LYS 149 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1s4i n GLY 150 N 1.55 1.21 3.78 3.14 0.00 -1.26 -5.04 105.19 108.56 1s4i n GLY 150 Ca 0.13 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 1s4i n GLY 150 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1s4i s SER 151 N -3.08 6.60 0.51 1.61 0.15 -0.94 -4.97 113.70 113.58 1s4i s SER 151 Ca 0.00 0.71 0.29 0.00 0.70 0.00 0.00 55.95 57.65 1s4i s SER 151 Cb 0.00 -2.21 1.41 0.00 -1.71 0.00 0.00 66.02 63.50 1s4i s SER 151 CO 0.00 0.19 1.87 0.11 1.20 0.00 0.00 173.24 176.61 1s4i h LYS 152 N 5.87 0.08 -0.63 5.44 1.57 -1.96 -3.14 116.57 123.80 1s4i h LYS 152 Ca -0.46 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 1s4i h LYS 152 Cb 1.19 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.48 1s4i h LYS 152 CO 0.69 0.05 0.00 1.28 -0.57 0.00 0.00 179.45 180.91 1s4i n LEU 153 N -4.32 5.03 -4.72 2.94 4.77 -1.26 -4.78 117.00 114.66 1s4i n LEU 153 Ca 0.19 -2.59 -0.42 0.00 -0.03 0.00 0.00 56.01 53.17 1s4i n LEU 153 Cb 0.93 -0.61 -0.03 0.00 -2.33 0.00 0.00 43.42 41.38 1s4i n LEU 153 CO 0.37 0.77 0.91 0.21 -1.33 0.00 0.00 177.39 178.31 1s4i s ASN 154 N -0.90 7.05 0.00 -1.43 3.84 -1.19 -0.59 114.94 121.72 1s4i s ASN 154 Ca 0.52 2.09 0.16 0.00 0.21 0.00 0.00 52.86 55.84 1s4i s ASN 154 Cb 0.35 -2.58 -0.12 0.00 -0.55 0.00 0.00 41.25 38.35 1s4i s ASN 154 CO 0.22 -0.48 0.72 2.30 -2.79 0.00 0.00 177.10 177.07 1s4i n ILE 155 N 3.68 0.00 -2.03 -5.21 -5.35 -0.15 -4.46 119.36 105.85 1s4i n ILE 155 Ca 0.08 -0.20 -0.33 0.00 -0.27 0.00 0.00 62.75 62.04 1s4i n ILE 155 Cb 0.46 1.06 0.03 0.00 -1.74 0.00 0.00 39.64 39.44 1s4i n ILE 155 CO 0.00 0.00 0.00 -0.11 -1.76 0.00 0.00 176.55 174.68 1s4i n LEU 156 N -0.99 6.35 0.00 7.28 7.94 -1.26 -3.30 117.00 133.02 1s4i n LEU 156 Ca 0.04 -4.87 -0.10 0.00 -1.11 0.00 0.00 56.01 49.96 1s4i n LEU 156 Cb 0.27 -0.78 0.00 0.00 0.53 0.00 0.00 43.42 43.45 1s4i n LEU 156 CO 0.28 1.91 0.04 -0.90 -1.11 0.00 0.00 177.39 177.61 1s4i n ASP 157 N -0.59 1.61 0.00 1.96 3.85 -1.26 -4.89 116.55 117.23 1s4i n ASP 157 Ca 0.49 -1.75 0.00 0.00 -0.71 0.00 0.00 54.79 52.82 1s4i n ASP 157 Cb 0.51 -0.03 0.00 0.00 -1.35 0.00 0.00 41.12 40.25 1s4i n ASP 157 CO 0.00 0.00 0.00 -0.62 -1.01 0.00 0.00 177.20 175.57 1s4i n GLU 158 N -1.08 0.00 0.15 0.11 -0.58 -1.26 0.64 120.64 118.62 1s4i n GLU 158 Ca -0.00 0.00 0.02 0.00 -0.42 0.00 0.00 57.16 56.76 1s4i n GLU 158 Cb 0.25 0.00 0.15 0.00 -0.57 0.00 0.00 31.44 31.28 1s4i n GLU 158 CO 0.00 0.00 0.00 -0.44 -0.48 0.00 0.00 177.13 176.21 1s4i h ASP 159 N 0.00 0.00 -3.39 1.62 3.32 -1.95 -3.50 116.42 112.52 1s4i h ASP 159 Ca 0.00 0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.06 1s4i h ASP 159 Cb 0.00 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.55 1s4i h ASP 159 CO 0.00 0.54 -0.01 0.61 -1.72 0.00 0.00 179.24 178.66 1s4i n GLY 160 N 0.71 -1.88 3.28 2.75 0.00 0.21 -2.44 105.19 107.82 1s4i n GLY 160 Ca 0.00 -1.34 -0.15 0.00 0.00 0.00 0.00 46.02 44.53 1s4i n GLY 160 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1s4i s SER 161 N -3.94 0.89 -0.04 1.61 0.01 -0.49 -2.86 113.70 108.87 1s4i s SER 161 Ca 0.00 -1.39 0.04 0.00 1.31 0.00 0.00 55.95 55.92 1s4i s SER 161 Cb 0.00 0.23 -0.00 0.00 0.21 0.00 0.00 66.02 66.45 1s4i s SER 161 CO 0.00 -0.76 -0.18 0.00 0.41 0.00 0.00 173.24 172.71 1s4i s ALA 162 N -3.87 1.59 -0.18 1.44 0.00 -0.90 0.50 121.76 120.34 1s4i s ALA 162 Ca 0.38 -0.73 -0.14 0.00 0.00 0.00 0.00 51.96 51.47 1s4i s ALA 162 Cb 0.08 -0.52 -0.04 0.00 0.00 0.00 0.00 23.12 22.63 1s4i s ALA 162 CO 0.13 0.29 0.32 -0.06 0.00 0.00 0.00 175.76 176.44 1s4i s PHE 163 N 0.02 3.42 -0.02 0.00 0.08 0.78 -0.02 117.98 122.23 1s4i s PHE 163 Ca -0.04 0.58 0.03 0.00 0.12 0.00 0.00 56.93 57.62 1s4i s PHE 163 Cb -0.12 -2.40 -0.00 0.00 -0.57 0.00 0.00 43.02 39.93 1s4i s PHE 163 CO 0.02 0.14 -0.11 0.42 -0.10 0.00 0.00 175.22 175.59 1s4i s ILE 164 N 0.80 0.92 -0.08 0.64 1.01 -0.24 -1.50 121.20 122.74 1s4i s ILE 164 Ca 0.17 -0.47 -0.03 0.00 0.00 0.00 0.00 60.65 60.32 1s4i s ILE 164 Cb -0.14 -0.79 -0.04 0.00 0.01 0.00 0.00 42.46 41.51 1s4i s ILE 164 CO 0.05 0.27 0.06 -0.63 0.00 0.00 0.00 174.94 174.70 1s4i s ILE 165 N -0.06 4.79 0.50 2.92 1.01 0.32 -2.05 121.20 128.63 1s4i s ILE 165 Ca 0.01 -0.11 0.06 0.00 0.00 0.00 0.00 60.65 60.61 1s4i s ILE 165 Cb -0.07 -3.07 0.01 0.00 0.01 0.00 0.00 42.46 39.34 1s4i s ILE 165 CO 0.00 0.57 0.37 -1.00 0.00 0.00 0.00 174.94 174.88 1s4i s HIS 166 N -0.98 2.01 -0.09 3.97 3.76 -0.45 -1.46 115.29 122.05 1s4i s HIS 166 Ca 0.15 -0.73 0.13 0.00 -0.15 0.00 0.00 55.06 54.47 1s4i s HIS 166 Cb -0.12 -1.98 -0.02 0.00 1.11 0.00 0.00 32.58 31.58 1s4i s HIS 166 CO 0.05 -0.30 1.36 1.49 -0.85 0.00 0.00 174.74 176.49 1s4i h GLU 167 N 0.91 0.00 -4.98 1.40 4.81 -0.93 -3.39 114.58 112.40 1s4i h GLU 167 Ca -0.39 0.00 -0.49 0.00 -0.13 0.00 0.00 59.36 58.36 1s4i h GLU 167 Cb 1.29 0.00 -0.14 0.00 0.63 0.00 0.00 28.75 30.53 1s4i h GLU 167 CO 0.59 0.62 -0.54 -1.14 -0.73 0.00 0.00 179.01 177.81 1s4i s GLN 168 N -2.89 1.76 0.50 1.92 0.74 -0.67 -4.95 119.66 116.07 1s4i s GLN 168 Ca 0.03 -2.03 -0.22 0.00 0.05 0.00 0.00 55.36 53.19 1s4i s GLN 168 Cb 0.08 -0.35 -0.06 0.00 1.10 0.00 0.00 33.01 33.78 1s4i s GLN 168 CO 0.77 -0.46 1.19 0.00 -0.55 0.00 0.00 175.29 176.24 1s4i s ALA 169 N -3.40 2.85 -0.08 1.58 0.00 -0.86 -1.16 121.76 120.68 1s4i s ALA 169 Ca 0.31 0.98 -0.26 0.00 0.00 0.00 0.00 51.96 52.99 1s4i s ALA 169 Cb 0.04 -3.41 -0.03 0.00 0.00 0.00 0.00 23.12 19.72 1s4i s ALA 169 CO 0.17 -0.84 0.81 0.34 0.00 0.00 0.00 175.76 176.24 1s4i s ASP 170 N -1.41 7.07 0.00 0.00 -1.08 -1.26 -4.21 116.67 115.78 1s4i s ASP 170 Ca 0.68 1.30 0.30 0.00 -0.52 0.00 0.00 52.55 54.31 1s4i s ASP 170 Cb -0.30 -2.46 1.52 0.00 -1.46 0.00 0.00 42.92 40.23 1s4i s ASP 170 CO 0.35 -0.24 2.02 -0.90 0.52 0.00 0.00 175.17 176.92 1s4i n ASP 171 N 4.24 0.52 -1.85 -0.34 5.68 -0.84 -4.92 116.55 119.06 1s4i n ASP 171 Ca 0.02 -1.05 -0.18 0.00 -0.50 0.00 0.00 54.79 53.08 1s4i n ASP 171 Cb 0.50 -0.02 -0.03 0.00 -1.14 0.00 0.00 41.12 40.43 1s4i n ASP 171 CO 0.00 0.00 0.00 -1.22 -1.33 0.00 0.00 177.20 174.65 1s4i n TYR 172 N -0.65 -0.56 0.02 2.11 0.53 -1.26 -4.75 117.16 112.60 1s4i n TYR 172 Ca 0.21 0.00 0.00 0.00 -1.02 0.00 0.00 57.90 57.09 1s4i n TYR 172 Cb 0.22 -3.44 0.00 0.00 -1.03 0.00 0.00 39.34 35.09 1s4i n TYR 172 CO 0.00 0.00 0.00 -0.11 -1.02 0.00 0.00 176.86 175.73 1s4i n LEU 173 N -2.44 -0.12 -4.81 7.72 0.00 -1.26 -0.90 117.00 115.19 1s4i n LEU 173 Ca -0.21 0.07 -0.34 0.00 0.00 0.00 0.00 56.01 55.53 1s4i n LEU 173 Cb 0.64 0.22 -0.07 0.00 0.00 0.00 0.00 43.42 44.21 1s4i n LEU 173 CO 0.26 -0.51 0.63 -0.89 0.00 0.00 0.00 177.39 176.88 1s4i s THR 174 N -2.00 4.36 0.21 1.96 2.01 -1.26 -4.73 115.64 116.19 1s4i s THR 174 Ca 0.00 1.55 -0.18 0.00 0.31 0.00 0.00 61.69 63.37 1s4i s THR 174 Cb 0.00 -3.73 -0.08 0.00 0.01 0.00 0.00 72.50 68.71 1s4i s THR 174 CO 0.00 -0.17 0.67 0.20 -0.69 0.00 0.00 174.62 174.64 1s4i s ASN 175 N -2.01 6.96 0.00 3.53 -0.87 -1.26 -0.28 114.94 121.01 1s4i s ASN 175 Ca 0.58 1.31 0.24 0.00 -1.57 0.00 0.00 52.86 53.41 1s4i s ASN 175 Cb -0.12 -2.38 0.26 0.00 -0.02 0.00 0.00 41.25 38.99 1s4i s ASN 175 CO 0.17 0.03 1.29 -0.81 -2.57 0.00 0.00 177.10 175.20 1s4i n PRO 176 N 0.64 1.97 -1.63 -0.60 -0.04 -1.26 -4.70 135.00 129.39 1s4i n PRO 176 Ca -0.03 -1.58 -0.01 0.00 -0.04 0.00 0.00 63.50 61.84 1s4i n PRO 176 Cb 0.51 -1.47 0.00 0.00 -0.04 0.00 0.00 33.50 32.51 1s4i n PRO 176 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1s4i n SER 177 N 0.87 0.06 -0.84 3.54 7.64 -1.21 -4.68 113.62 119.01 1s4i n SER 177 Ca 0.13 -2.03 -0.09 0.00 1.01 0.00 0.00 58.87 57.90 1s4i n SER 177 Cb 0.54 0.01 -0.03 0.00 -1.01 0.00 0.00 64.21 63.72 1s4i n SER 177 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1s4i n GLY 178 N -0.07 0.64 3.44 0.23 0.00 0.62 -2.59 105.19 107.47 1s4i n GLY 178 Ca -0.09 -0.58 -0.24 0.00 0.00 0.00 0.00 46.02 45.12 1s4i n GLY 178 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1s4i n ASN 179 N 0.42 -6.34 -0.31 1.61 3.02 -1.26 -1.98 115.26 110.43 1s4i n ASN 179 Ca -0.10 -0.47 0.15 0.00 -0.03 0.00 0.00 54.58 54.13 1s4i n ASN 179 Cb 0.41 -5.02 0.67 0.00 -0.61 0.00 0.00 39.78 35.23 1s4i n ASN 179 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1s4i n SER 180 N -2.88 0.96 0.00 6.41 7.64 -1.07 -4.77 113.62 119.91 1s4i n SER 180 Ca -0.02 -1.30 0.00 0.00 1.01 0.00 0.00 58.87 58.56 1s4i n SER 180 Cb 0.58 -0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.78 1s4i n SER 180 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1s4i n GLY 181 N 1.12 0.36 3.76 0.23 0.00 -1.26 -1.67 105.19 107.73 1s4i n GLY 181 Ca 0.20 -0.88 -0.36 0.00 0.00 0.00 0.00 46.02 44.99 1s4i n GLY 181 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s4i s ALA 182 N -1.68 2.65 -0.28 4.61 0.00 -1.26 -4.58 121.76 121.22 1s4i s ALA 182 Ca 0.00 0.94 -0.29 0.00 0.00 0.00 0.00 51.96 52.61 1s4i s ALA 182 Cb 0.00 -3.41 -0.00 0.00 0.00 0.00 0.00 23.12 19.70 1s4i s ALA 182 CO 0.00 -0.97 1.37 1.03 0.00 0.00 0.00 175.76 177.19 1s4i s ARG 183 N -3.24 3.88 -0.08 0.00 0.52 -1.26 -1.02 118.95 117.75 1s4i s ARG 183 Ca 0.74 1.33 0.19 0.00 -0.52 0.00 0.00 55.73 57.47 1s4i s ARG 183 Cb -0.28 -3.92 -0.28 0.00 0.52 0.00 0.00 34.95 31.00 1s4i s ARG 183 CO 0.31 -1.17 0.30 0.44 0.02 0.00 0.00 175.30 175.21 1s4i n ILE 184 N 6.27 0.45 -3.73 1.52 -5.35 -0.53 -4.77 119.36 113.21 1s4i n ILE 184 Ca 0.16 -0.57 -0.12 0.00 -0.27 0.00 0.00 62.75 61.95 1s4i n ILE 184 Cb 0.46 -0.15 -0.12 0.00 -1.74 0.00 0.00 39.64 38.09 1s4i n ILE 184 CO 0.00 0.00 0.00 -0.69 -1.76 0.00 0.00 176.55 174.10 1s4i s VAL 185 N -3.04 -0.02 -0.05 7.28 1.01 -0.89 -2.52 120.40 122.17 1s4i s VAL 185 Ca -0.08 0.08 -0.09 0.00 0.00 0.00 0.00 61.98 61.90 1s4i s VAL 185 Cb 0.10 -0.46 0.02 0.00 0.00 0.00 0.00 36.38 36.03 1s4i s VAL 185 CO 0.80 0.03 0.21 0.00 0.00 0.00 0.00 175.10 176.14 1s4i s GLY 187 N -0.48 -0.26 -0.15 0.00 0.00 -0.56 -1.31 107.32 104.56 1s4i s GLY 187 Ca -0.06 1.21 -0.06 0.00 0.00 0.00 0.00 44.72 45.80 1s4i s GLY 187 CO 0.01 1.27 0.08 0.00 0.00 0.00 0.00 173.10 174.46 1s4i s ALA 188 N 0.90 3.53 -0.26 3.20 0.00 -1.26 -0.16 121.76 127.70 1s4i s ALA 188 Ca -0.06 -0.72 -0.08 0.00 0.00 0.00 0.00 51.96 51.10 1s4i s ALA 188 Cb -0.07 -1.87 -0.03 0.00 0.00 0.00 0.00 23.12 21.16 1s4i s ALA 188 CO -0.07 0.36 0.10 -1.17 0.00 0.00 0.00 175.76 174.99 1s4i s LEU 189 N -0.21 3.64 0.00 0.00 2.96 0.18 -4.74 118.68 120.50 1s4i s LEU 189 Ca 0.08 -0.24 0.00 0.00 -0.22 0.00 0.00 54.13 53.75 1s4i s LEU 189 Cb -0.12 -1.96 0.00 0.00 0.50 0.00 0.00 46.19 44.61 1s4i s LEU 189 CO 0.01 -0.07 0.00 0.00 -1.32 0.00 0.00 176.35 174.98