#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2i8t n MET 2 N 0.00 0.18 -2.80 0.03 2.81 -1.26 -4.52 117.12 111.56 2i8t n MET 2 Ca 0.00 0.07 -0.43 0.00 -1.81 0.00 0.00 57.70 55.53 2i8t n MET 2 Cb 0.00 -0.75 -0.04 0.00 -0.71 0.00 0.00 33.22 31.72 2i8t n MET 2 CO 0.00 0.00 0.00 0.12 1.51 0.00 0.00 175.97 177.60 2i8t s PHE 3 N -1.74 2.96 0.47 2.03 5.36 -1.26 -4.46 117.98 121.34 2i8t s PHE 3 Ca -0.10 0.54 -0.19 0.00 -0.96 0.00 0.00 56.93 56.22 2i8t s PHE 3 Cb 0.01 -3.90 -0.10 0.00 -0.34 0.00 0.00 43.02 38.69 2i8t s PHE 3 CO 0.15 -1.02 0.97 -0.51 -1.46 0.00 0.00 175.22 173.34 2i8t s LEU 4 N 3.72 3.80 0.61 6.12 1.43 -1.26 -5.04 118.68 128.06 2i8t s LEU 4 Ca 0.38 1.65 -0.19 0.00 -1.03 0.00 0.00 54.13 54.93 2i8t s LEU 4 Cb -0.10 -4.53 -0.03 0.00 0.03 0.00 0.00 46.19 41.56 2i8t s LEU 4 CO 0.24 -0.47 1.31 0.54 0.23 0.00 0.00 176.35 178.20 2i8t n ARG 5 N -1.05 1.34 -0.36 1.70 1.74 -1.26 -4.72 116.66 114.06 2i8t n ARG 5 Ca 0.07 0.51 0.09 0.00 -0.77 0.00 0.00 57.85 57.75 2i8t n ARG 5 Cb 0.54 -2.54 0.27 0.00 -1.02 0.00 0.00 32.46 29.71 2i8t n ARG 5 CO 0.00 0.00 0.00 0.37 -1.52 0.00 0.00 177.63 176.48 2i8t h GLN 6 N 0.88 0.86 -0.62 5.56 4.15 -1.98 -0.01 115.11 123.95 2i8t h GLN 6 Ca -0.51 -0.05 0.02 0.00 0.77 0.00 0.00 58.65 58.88 2i8t h GLN 6 Cb 1.33 -0.19 -0.04 0.00 0.21 0.00 0.00 27.48 28.78 2i8t h GLN 6 CO 0.54 0.57 0.39 1.49 -1.93 0.00 0.00 178.83 179.89 2i8t h GLU 7 N 0.89 0.74 -0.12 1.69 4.81 -2.00 0.07 114.58 120.66 2i8t h GLU 7 Ca 0.53 -0.04 -0.20 0.00 -0.13 0.00 0.00 59.36 59.51 2i8t h GLU 7 Cb 0.66 -0.17 0.00 0.00 0.63 0.00 0.00 28.75 29.88 2i8t h GLU 7 CO -0.32 0.49 -0.75 -0.44 -0.73 0.00 0.00 179.01 177.26 2i8t h ASP 8 N 0.76 0.71 -0.77 1.04 3.32 -1.60 -2.71 116.42 117.17 2i8t h ASP 8 Ca 0.25 -0.46 -0.05 0.00 0.02 0.00 0.00 57.03 56.78 2i8t h ASP 8 Cb 0.00 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.31 2i8t h ASP 8 CO -0.09 1.23 0.30 0.15 -1.72 0.00 0.00 179.24 179.10 2i8t h PHE 9 N 0.41 1.20 -0.44 4.55 3.57 -0.77 -1.34 116.94 124.12 2i8t h PHE 9 Ca -0.04 -0.10 0.00 0.00 3.53 0.00 0.00 57.97 61.37 2i8t h PHE 9 Cb 1.35 -0.36 -0.02 0.00 2.79 0.00 0.00 35.95 39.71 2i8t h PHE 9 CO 0.06 0.91 0.28 0.00 -2.23 0.00 0.00 178.31 177.34 2i8t h ALA 10 N 1.18 0.56 -0.63 2.41 0.00 -0.91 0.25 119.26 122.11 2i8t h ALA 10 Ca 0.26 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.12 2i8t h ALA 10 Cb 0.24 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.82 2i8t h ALA 10 CO -0.02 0.03 0.38 1.15 0.00 0.00 0.00 179.25 180.79 2i8t h THR 11 N 0.59 1.18 0.08 0.00 2.02 -1.21 -1.47 112.91 114.10 2i8t h THR 11 Ca 0.16 -0.40 0.00 0.00 0.77 0.00 0.00 66.41 66.95 2i8t h THR 11 Cb -0.04 0.31 -0.01 0.00 -1.74 0.00 0.00 68.15 66.67 2i8t h THR 11 CO -0.03 0.19 -0.09 0.58 0.37 0.00 0.00 175.52 176.54 2i8t h VAL 12 N 0.85 0.80 -0.75 3.16 2.07 -0.82 -1.56 116.25 120.01 2i8t h VAL 12 Ca 0.23 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.71 2i8t h VAL 12 Cb -0.03 0.80 -0.03 0.00 -1.52 0.00 0.00 31.29 30.51 2i8t h VAL 12 CO -0.04 0.00 0.34 0.58 0.02 0.00 0.00 177.57 178.46 2i8t h VAL 13 N -0.19 1.25 -0.41 2.57 2.07 -0.81 -1.51 116.25 119.22 2i8t h VAL 13 Ca 0.01 -0.73 -0.02 0.00 0.82 0.00 0.00 66.70 66.77 2i8t h VAL 13 Cb 0.19 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.27 2i8t h VAL 13 CO -0.03 0.30 0.16 0.03 0.02 0.00 0.00 177.57 178.05 2i8t h ARG 14 N 1.07 0.58 0.00 1.57 3.08 -1.16 -3.36 114.38 116.16 2i8t h ARG 14 Ca 0.26 -0.08 0.00 0.00 0.07 0.00 0.00 59.98 60.23 2i8t h ARG 14 Cb 0.16 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.10 2i8t h ARG 14 CO -0.03 0.49 -1.17 0.43 -1.07 0.00 0.00 179.97 178.62 2i8t n SER 15 N -4.37 0.95 -3.46 7.04 7.64 -0.60 -4.96 113.62 115.86 2i8t n SER 15 Ca 0.03 -0.51 -0.13 0.00 1.01 0.00 0.00 58.87 59.26 2i8t n SER 15 Cb 0.15 1.31 -0.03 0.00 -1.01 0.00 0.00 64.21 64.63 2i8t n SER 15 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 2i8t s THR 16 N -2.78 0.00 0.42 0.44 -1.32 -0.64 -5.07 115.64 106.69 2i8t s THR 16 Ca 0.01 0.00 -0.25 0.00 -1.21 0.00 0.00 61.69 60.24 2i8t s THR 16 Cb 0.11 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 70.02 2i8t s THR 16 CO 0.67 0.00 1.28 -2.16 -2.21 0.00 0.00 174.62 172.20 2i8t s PRO 17 N -3.01 3.91 0.53 7.08 0.04 -1.26 -4.59 135.00 137.70 2i8t s PRO 17 Ca -0.02 2.09 -0.11 0.00 0.04 0.00 0.00 61.00 63.00 2i8t s PRO 17 Cb -0.01 -2.69 -0.05 0.00 0.04 0.00 0.00 34.50 31.79 2i8t s PRO 17 CO -0.07 -0.52 0.93 -0.51 0.04 0.00 0.00 177.00 176.87 2i8t s LEU 18 N -2.55 3.52 -0.15 -3.56 1.43 0.68 -4.91 118.68 113.15 2i8t s LEU 18 Ca 0.58 1.32 0.00 0.00 -1.03 0.00 0.00 54.13 55.01 2i8t s LEU 18 Cb -0.36 -4.29 -0.01 0.00 0.03 0.00 0.00 46.19 41.56 2i8t s LEU 18 CO 0.46 -0.65 -0.15 -0.69 0.23 0.00 0.00 176.35 175.55 2i8t s VAL 19 N -2.80 2.77 0.19 -1.59 1.01 -1.26 -0.66 120.40 118.06 2i8t s VAL 19 Ca 0.54 -0.74 0.03 0.00 0.00 0.00 0.00 61.98 61.81 2i8t s VAL 19 Cb -0.10 -2.16 -0.05 0.00 0.00 0.00 0.00 36.38 34.06 2i8t s VAL 19 CO 0.42 0.52 -0.03 -0.94 0.00 0.00 0.00 175.10 175.07 2i8t s SER 20 N 0.67 1.62 -0.15 3.32 1.04 -0.36 -0.07 113.70 119.77 2i8t s SER 20 Ca -0.08 -1.14 -0.01 0.00 0.48 0.00 0.00 55.95 55.20 2i8t s SER 20 Cb -0.16 0.04 -0.01 0.00 0.10 0.00 0.00 66.02 65.99 2i8t s SER 20 CO 0.02 -0.48 -0.11 -0.76 0.98 0.00 0.00 173.24 172.90 2i8t s LEU 21 N -3.22 2.77 -0.08 2.42 1.43 -0.16 -0.46 118.68 121.37 2i8t s LEU 21 Ca 0.23 -0.34 -0.01 0.00 -1.03 0.00 0.00 54.13 52.98 2i8t s LEU 21 Cb 0.05 -1.65 -0.03 0.00 0.03 0.00 0.00 46.19 44.59 2i8t s LEU 21 CO 0.05 0.12 -0.03 -1.81 0.23 0.00 0.00 176.35 174.90 2i8t s ASP 22 N 0.64 4.95 -0.24 2.29 1.11 -0.58 -1.35 116.67 123.49 2i8t s ASP 22 Ca -0.06 0.05 -0.05 0.00 0.18 0.00 0.00 52.55 52.67 2i8t s ASP 22 Cb -0.15 -1.37 -0.01 0.00 1.07 0.00 0.00 42.92 42.46 2i8t s ASP 22 CO 0.03 0.35 -0.01 -0.36 1.18 0.00 0.00 175.17 176.36 2i8t s PHE 23 N -0.74 3.02 -0.58 4.23 0.08 0.12 -0.84 117.98 123.26 2i8t s PHE 23 Ca 0.11 -0.88 -0.18 0.00 0.12 0.00 0.00 56.93 56.11 2i8t s PHE 23 Cb -0.11 -2.15 0.11 0.00 -0.57 0.00 0.00 43.02 40.30 2i8t s PHE 23 CO 0.02 -0.53 0.65 0.42 -0.10 0.00 0.00 175.22 175.69 2i8t s ILE 24 N 1.50 4.94 -0.31 0.64 1.09 0.11 -3.96 121.20 125.20 2i8t s ILE 24 Ca 0.05 -1.16 -0.08 0.00 -1.10 0.00 0.00 60.65 58.36 2i8t s ILE 24 Cb -0.15 -4.45 0.01 0.00 -1.06 0.00 0.00 42.46 36.81 2i8t s ILE 24 CO -0.01 -1.06 0.11 -0.69 -0.10 0.00 0.00 174.94 173.19 2i8t s VAL 25 N 2.35 4.16 0.06 2.92 1.01 -1.26 -1.52 120.40 128.13 2i8t s VAL 25 Ca 0.09 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.38 2i8t s VAL 25 Cb -0.26 -3.18 -0.04 0.00 0.00 0.00 0.00 36.38 32.90 2i8t s VAL 25 CO 0.05 0.02 0.20 -0.70 0.00 0.00 0.00 175.10 174.66 2i8t s GLU 26 N 1.52 3.39 0.45 2.72 2.12 -0.30 -1.09 118.70 127.51 2i8t s GLU 26 Ca 0.03 -0.46 0.07 0.00 0.36 0.00 0.00 54.97 54.96 2i8t s GLU 26 Cb -0.18 -3.01 0.07 0.00 0.26 0.00 0.00 34.13 31.27 2i8t s GLU 26 CO 0.04 0.61 0.55 0.27 -0.54 0.00 0.00 175.26 176.19 2i8t n ASN 27 N 0.32 1.85 0.05 -1.70 0.23 -0.03 -0.55 115.26 115.43 2i8t n ASN 27 Ca -0.05 -2.28 0.09 0.00 -0.53 0.00 0.00 54.58 51.80 2i8t n ASN 27 Cb 0.51 -0.26 0.40 0.00 -2.08 0.00 0.00 39.78 38.35 2i8t n ASN 27 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 2i8t n SER 28 N -2.32 0.28 -0.85 0.53 3.41 -1.25 -2.27 113.62 111.14 2i8t n SER 28 Ca 0.09 0.56 0.12 0.00 -0.26 0.00 0.00 58.87 59.39 2i8t n SER 28 Cb 0.48 -0.62 0.18 0.00 -0.26 0.00 0.00 64.21 63.99 2i8t n SER 28 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2i8t n ARG 29 N -1.80 2.18 -0.66 4.33 5.12 -1.26 -4.97 116.66 119.59 2i8t n ARG 29 Ca 0.03 -1.72 0.00 0.00 -1.93 0.00 0.00 57.85 54.23 2i8t n ARG 29 Cb 0.21 -1.46 0.00 0.00 -1.16 0.00 0.00 32.46 30.04 2i8t n ARG 29 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2i8t n GLY 30 N 1.32 0.63 3.95 -0.13 0.00 -0.96 -5.08 105.19 104.92 2i8t n GLY 30 Ca 0.15 -0.32 -0.23 0.00 0.00 0.00 0.00 46.02 45.62 2i8t n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2i8t s GLU 31 N -0.77 3.32 0.05 1.61 2.02 -1.26 -4.72 118.70 118.95 2i8t s GLU 31 Ca 0.00 -0.47 0.08 0.00 0.02 0.00 0.00 54.97 54.59 2i8t s GLU 31 Cb 0.00 -2.66 -0.03 0.00 0.10 0.00 0.00 34.13 31.54 2i8t s GLU 31 CO 0.00 0.03 -0.21 -0.06 0.02 0.00 0.00 175.26 175.04 2i8t s PHE 32 N -2.35 1.88 -0.13 1.61 0.08 0.49 -0.85 117.98 118.69 2i8t s PHE 32 Ca 0.43 -0.38 -0.25 0.00 0.12 0.00 0.00 56.93 56.84 2i8t s PHE 32 Cb -0.10 -1.10 -0.02 0.00 -0.57 0.00 0.00 43.02 41.23 2i8t s PHE 32 CO 0.36 0.12 0.79 -1.17 -0.10 0.00 0.00 175.22 175.21 2i8t s LEU 33 N -1.31 4.22 0.02 -0.37 2.96 -0.25 -0.77 118.68 123.18 2i8t s LEU 33 Ca 0.08 1.18 0.06 0.00 -0.22 0.00 0.00 54.13 55.23 2i8t s LEU 33 Cb -0.09 -3.19 -0.02 0.00 0.50 0.00 0.00 46.19 43.39 2i8t s LEU 33 CO 0.02 -0.30 -0.18 -0.76 -1.32 0.00 0.00 176.35 173.80 2i8t s LEU 34 N 1.69 2.11 0.06 -0.68 1.43 -0.16 -4.42 118.68 118.71 2i8t s LEU 34 Ca 0.38 -0.43 0.08 0.00 -1.03 0.00 0.00 54.13 53.13 2i8t s LEU 34 Cb -0.17 -0.89 -0.03 0.00 0.03 0.00 0.00 46.19 45.12 2i8t s LEU 34 CO 0.15 0.16 -0.20 -0.83 0.23 0.00 0.00 176.35 175.86 2i8t s GLY 35 N -0.86 1.56 -0.45 -3.19 0.00 -0.13 -1.15 107.32 103.10 2i8t s GLY 35 Ca 0.06 -1.24 -0.23 0.00 0.00 0.00 0.00 44.72 43.31 2i8t s GLY 35 CO 0.01 -1.15 0.76 1.25 0.00 0.00 0.00 173.10 173.97 2i8t s LYS 36 N -1.53 3.39 0.20 2.90 2.20 -0.36 -0.87 119.74 125.68 2i8t s LYS 36 Ca 0.15 -0.14 -0.30 0.00 -0.36 0.00 0.00 55.97 55.31 2i8t s LYS 36 Cb -0.10 -3.94 -0.09 0.00 -1.51 0.00 0.00 37.83 32.18 2i8t s LYS 36 CO 0.05 -1.09 1.43 1.03 -0.36 0.00 0.00 175.35 176.41 2i8t s ARG 37 N 3.21 4.29 0.01 4.03 0.52 -0.27 -1.80 118.95 128.94 2i8t s ARG 37 Ca 0.29 2.23 0.22 0.00 -0.52 0.00 0.00 55.73 57.94 2i8t s ARG 37 Cb -0.12 -3.15 -0.15 0.00 0.52 0.00 0.00 34.95 32.04 2i8t s ARG 37 CO 0.22 -0.42 0.86 0.25 0.02 0.00 0.00 175.30 176.23 2i8t n THR 38 N 2.90 0.04 -4.20 0.02 -2.24 -0.24 -0.64 114.28 109.92 2i8t n THR 38 Ca 0.08 -0.17 -0.25 0.00 -2.27 0.00 0.00 64.05 61.44 2i8t n THR 38 Cb 0.41 0.54 -0.07 0.00 -2.10 0.00 0.00 70.33 69.11 2i8t n THR 38 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 2i8t s ASN 39 N -3.57 4.91 0.50 3.42 0.01 -1.26 -4.86 114.94 114.08 2i8t s ASN 39 Ca 0.03 -0.40 -0.16 0.00 -0.71 0.00 0.00 52.86 51.63 2i8t s ASN 39 Cb 0.15 -1.08 -0.08 0.00 0.41 0.00 0.00 41.25 40.65 2i8t s ASN 39 CO 0.85 0.05 0.96 -0.13 -1.51 0.00 0.00 177.10 177.32 2i8t s ARG 40 N -3.25 3.93 0.93 -0.60 0.52 -1.26 -3.21 118.95 116.01 2i8t s ARG 40 Ca 0.29 0.90 -0.15 0.00 -0.52 0.00 0.00 55.73 56.25 2i8t s ARG 40 Cb -0.09 -2.17 0.18 0.00 0.52 0.00 0.00 34.95 33.39 2i8t s ARG 40 CO 0.20 -0.24 1.29 -1.25 0.02 0.00 0.00 175.30 175.33 2i8t s PRO 41 N -4.02 0.89 -1.53 3.54 0.04 -1.26 -3.99 135.00 128.67 2i8t s PRO 41 Ca 0.58 -0.33 -0.03 0.00 0.04 0.00 0.00 61.00 61.26 2i8t s PRO 41 Cb -0.10 -1.87 0.01 0.00 0.04 0.00 0.00 34.50 32.58 2i8t s PRO 41 CO 0.31 -2.26 0.28 0.00 0.04 0.00 0.00 177.00 175.38 2i8t n ALA 42 N -3.67 -0.83 -1.86 8.56 0.00 -1.26 -4.93 120.51 116.51 2i8t n ALA 42 Ca 0.14 0.19 -0.41 0.00 0.00 0.00 0.00 53.44 53.36 2i8t n ALA 42 Cb 0.60 -2.79 -0.02 0.00 0.00 0.00 0.00 19.45 17.24 2i8t n ALA 42 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.50 176.36 2i8t s GLN 43 N -5.40 4.24 0.00 0.00 0.74 -1.20 -2.51 119.66 115.54 2i8t s GLN 43 Ca 0.16 2.35 0.00 0.00 0.05 0.00 0.00 55.36 57.92 2i8t s GLN 43 Cb -0.07 -3.10 0.00 0.00 1.10 0.00 0.00 33.01 30.94 2i8t s GLN 43 CO 0.20 -0.47 0.00 0.41 -0.55 0.00 0.00 175.29 174.88 2i8t n GLY 44 N 2.29 1.68 3.90 2.59 0.00 0.19 -5.00 105.19 110.84 2i8t n GLY 44 Ca 0.07 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.79 2i8t n GLY 44 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2i8t s TYR 45 N -3.13 3.47 0.15 1.61 2.02 -1.04 -4.75 117.35 115.67 2i8t s TYR 45 Ca 0.00 0.56 -0.30 0.00 -0.37 0.00 0.00 57.07 56.96 2i8t s TYR 45 Cb 0.00 -2.02 -0.07 0.00 -0.40 0.00 0.00 41.96 39.48 2i8t s TYR 45 CO 0.00 0.38 1.04 -1.58 -1.57 0.00 0.00 175.55 173.81 2i8t s TRP 46 N -1.76 3.70 0.03 2.71 0.52 0.02 -1.11 118.94 123.04 2i8t s TRP 46 Ca 0.42 1.69 -0.15 0.00 0.02 0.00 0.00 56.10 58.07 2i8t s TRP 46 Cb -0.12 -3.17 0.03 0.00 -1.15 0.00 0.00 33.47 29.06 2i8t s TRP 46 CO 0.26 -0.23 0.34 0.12 0.02 0.00 0.00 176.95 177.46 2i8t s PHE 47 N -0.13 -0.17 0.66 -1.98 5.36 -0.05 -1.68 117.98 119.99 2i8t s PHE 47 Ca 0.48 0.13 -0.16 0.00 -0.96 0.00 0.00 56.93 56.42 2i8t s PHE 47 Cb -0.27 0.13 0.00 0.00 -0.34 0.00 0.00 43.02 42.54 2i8t s PHE 47 CO 0.32 -0.49 1.15 0.14 -1.46 0.00 0.00 175.22 174.88 2i8t s VAL 48 N -2.20 2.90 0.59 3.12 -7.23 -1.26 -0.96 120.40 115.36 2i8t s VAL 48 Ca -0.07 0.46 -0.18 0.00 -1.81 0.00 0.00 61.98 60.37 2i8t s VAL 48 Cb -0.02 -3.02 -0.04 0.00 0.56 0.00 0.00 36.38 33.87 2i8t s VAL 48 CO -0.01 -0.22 1.16 -2.84 -0.31 0.00 0.00 175.10 172.88 2i8t s PRO 49 N -3.86 3.06 0.00 4.82 0.02 -1.25 -4.84 135.00 132.94 2i8t s PRO 49 Ca 0.71 1.66 0.00 0.00 0.02 0.00 0.00 61.00 63.39 2i8t s PRO 49 Cb -0.24 -1.96 0.00 0.00 0.02 0.00 0.00 34.50 32.32 2i8t s PRO 49 CO 0.40 -1.10 0.00 0.41 -0.33 0.00 0.00 177.00 176.38 2i8t n GLY 50 N 0.18 0.67 3.82 0.52 0.00 -1.26 -0.70 105.19 108.43 2i8t n GLY 50 Ca 0.12 -0.99 -0.01 0.00 0.00 0.00 0.00 46.02 45.14 2i8t n GLY 50 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2i8t s GLY 51 N 0.00 -0.11 0.31 -0.02 0.00 -0.46 -4.98 107.32 102.06 2i8t s GLY 51 Ca 0.00 0.04 -0.08 0.00 0.00 0.00 0.00 44.72 44.67 2i8t s GLY 51 CO 0.00 1.98 0.63 1.09 0.00 0.00 0.00 173.10 176.80 2i8t s ARG 52 N -2.44 3.74 0.04 2.90 1.70 -1.26 -0.98 118.95 122.65 2i8t s ARG 52 Ca 0.19 0.24 -0.23 0.00 -0.47 0.00 0.00 55.73 55.47 2i8t s ARG 52 Cb -0.00 -2.56 -0.06 0.00 -0.57 0.00 0.00 34.95 31.76 2i8t s ARG 52 CO 0.02 0.16 0.69 0.08 -1.08 0.00 0.00 175.30 175.17 2i8t s VAL 53 N -2.10 4.75 0.46 4.99 1.01 0.91 -4.92 120.40 125.49 2i8t s VAL 53 Ca 0.47 1.47 0.02 0.00 0.00 0.00 0.00 61.98 63.94 2i8t s VAL 53 Cb -0.11 -4.03 0.00 0.00 0.00 0.00 0.00 36.38 32.24 2i8t s VAL 53 CO 0.27 0.42 0.67 -1.10 0.00 0.00 0.00 175.10 175.36 2i8t s GLN 54 N -0.31 2.94 0.21 2.72 -0.21 -1.26 -4.69 119.66 119.06 2i8t s GLN 54 Ca 0.35 -0.64 -0.32 0.00 0.02 0.00 0.00 55.36 54.76 2i8t s GLN 54 Cb -0.20 -2.58 -0.13 0.00 1.00 0.00 0.00 33.01 31.11 2i8t s GLN 54 CO 0.21 -0.33 1.64 1.17 -2.12 0.00 0.00 175.29 175.86 2i8t n LYS 55 N -2.08 2.53 -1.50 2.91 3.00 -1.26 -1.98 118.16 119.78 2i8t n LYS 55 Ca 0.03 0.91 -0.17 0.00 -0.00 0.00 0.00 58.31 59.08 2i8t n LYS 55 Cb 0.58 -2.71 -0.07 0.00 0.00 0.00 0.00 35.03 32.83 2i8t n LYS 55 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 2i8t n ASP 56 N 3.41 -5.25 -4.71 3.14 8.00 -1.26 -4.70 116.55 115.19 2i8t n ASP 56 Ca 0.15 0.43 -0.36 0.00 0.71 0.00 0.00 54.79 55.72 2i8t n ASP 56 Cb 0.33 -4.26 -0.08 0.00 -0.02 0.00 0.00 41.12 37.09 2i8t n ASP 56 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 2i8t s GLU 57 N -3.44 4.17 0.66 -1.24 2.12 -0.84 -5.08 118.70 115.05 2i8t s GLU 57 Ca 0.00 -0.15 -0.14 0.00 0.36 0.00 0.00 54.97 55.04 2i8t s GLU 57 Cb 0.00 -3.46 -0.00 0.00 0.26 0.00 0.00 34.13 30.93 2i8t s GLU 57 CO 0.00 0.21 1.09 0.95 -0.54 0.00 0.00 175.26 176.96 2i8t s THR 58 N 0.61 3.51 0.35 -1.70 -4.23 -1.26 -4.77 115.64 108.16 2i8t s THR 58 Ca 0.10 0.65 0.05 0.00 -1.18 0.00 0.00 61.69 61.31 2i8t s THR 58 Cb -0.12 -3.19 0.18 0.00 1.34 0.00 0.00 72.50 70.71 2i8t s THR 58 CO 0.01 -0.49 1.92 -0.07 -0.54 0.00 0.00 174.62 175.45 2i8t h LEU 59 N -0.12 0.47 -0.39 4.79 3.38 -1.98 0.53 115.31 122.00 2i8t h LEU 59 Ca -0.46 -0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.43 2i8t h LEU 59 Cb 1.23 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 41.84 2i8t h LEU 59 CO 0.55 0.50 0.21 -0.33 0.09 0.00 0.00 178.44 179.47 2i8t h GLU 60 N 0.50 0.55 -0.33 1.13 3.07 -2.00 -0.60 114.58 116.90 2i8t h GLU 60 Ca 0.11 -0.06 -0.17 0.00 -0.50 0.00 0.00 59.36 58.74 2i8t h GLU 60 Cb 0.24 -0.11 -0.00 0.00 -0.84 0.00 0.00 28.75 28.04 2i8t h GLU 60 CO 0.00 0.45 -0.46 0.00 -1.40 0.00 0.00 179.01 177.60 2i8t h ALA 61 N 1.07 0.56 -0.87 3.43 0.00 -1.81 -3.05 119.26 118.59 2i8t h ALA 61 Ca 0.14 -0.48 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 2i8t h ALA 61 Cb 0.06 -0.10 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 2i8t h ALA 61 CO -0.02 0.68 0.46 0.00 0.00 0.00 0.00 179.25 180.37 2i8t h ALA 62 N 0.77 1.12 -0.74 0.00 0.00 -0.71 -0.97 119.26 118.73 2i8t h ALA 62 Ca 0.04 -0.14 0.01 0.00 0.00 0.00 0.00 54.91 54.82 2i8t h ALA 62 Cb 1.05 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.46 2i8t h ALA 62 CO 0.11 0.64 0.49 0.35 0.00 0.00 0.00 179.25 180.84 2i8t h PHE 63 N 1.22 0.94 -0.27 0.00 3.57 -1.06 0.11 116.94 121.45 2i8t h PHE 63 Ca 0.30 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.74 2i8t h PHE 63 Cb 0.05 -0.32 -0.01 0.00 2.79 0.00 0.00 35.95 38.47 2i8t h PHE 63 CO 0.01 0.59 -0.17 0.93 -2.23 0.00 0.00 178.31 177.44 2i8t h GLU 64 N 1.01 0.60 -0.53 1.11 5.08 -1.37 -1.03 114.58 119.44 2i8t h GLU 64 Ca 0.27 -0.28 -0.03 0.00 -1.00 0.00 0.00 59.36 58.32 2i8t h GLU 64 Cb -0.11 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.11 2i8t h GLU 64 CO -0.06 0.86 0.21 -0.09 -1.00 0.00 0.00 179.01 178.93 2i8t h ARG 65 N 0.33 0.80 -0.05 2.33 2.43 -0.92 -2.53 114.38 116.77 2i8t h ARG 65 Ca 0.06 -0.15 -0.24 0.00 -0.81 0.00 0.00 59.98 58.84 2i8t h ARG 65 Cb 0.70 -0.13 0.01 0.00 -0.42 0.00 0.00 29.97 30.14 2i8t h ARG 65 CO 0.05 0.70 -0.91 -0.07 -1.51 0.00 0.00 179.97 178.23 2i8t h LEU 66 N 0.72 0.78 -0.62 3.80 3.38 -0.78 -0.05 115.31 122.54 2i8t h LEU 66 Ca 0.18 -0.58 -0.03 0.00 0.09 0.00 0.00 57.88 57.53 2i8t h LEU 66 Cb 0.20 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 2i8t h LEU 66 CO -0.01 1.38 0.26 0.71 0.09 0.00 0.00 178.44 180.86 2i8t h THR 67 N 0.38 1.23 -0.27 0.22 1.35 -1.22 0.12 112.91 114.73 2i8t h THR 67 Ca -0.09 -0.71 -0.01 0.00 -0.55 0.00 0.00 66.41 65.06 2i8t h THR 67 Cb 1.55 0.54 -0.01 0.00 -1.73 0.00 0.00 68.15 68.49 2i8t h THR 67 CO 0.17 0.28 0.14 -0.03 -0.25 0.00 0.00 175.52 175.84 2i8t h MET 68 N 0.87 0.38 -0.40 4.72 1.85 -1.35 0.34 114.93 121.35 2i8t h MET 68 Ca 0.21 -0.05 -0.11 0.00 -0.61 0.00 0.00 59.70 59.14 2i8t h MET 68 Cb 0.19 -0.07 -0.01 0.00 0.43 0.00 0.00 31.60 32.14 2i8t h MET 68 CO -0.02 0.33 -0.21 0.00 -0.40 0.00 0.00 176.91 176.62 2i8t h ALA 69 N 1.02 0.89 0.08 0.39 0.00 -0.78 -0.32 119.26 120.54 2i8t h ALA 69 Ca 0.09 -0.36 -0.31 0.00 0.00 0.00 0.00 54.91 54.33 2i8t h ALA 69 Cb 0.07 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.68 2i8t h ALA 69 CO -0.01 0.63 -1.67 0.93 0.00 0.00 0.00 179.25 179.13 2i8t h GLU 70 N 0.68 0.17 0.00 0.00 4.39 -0.71 -3.41 114.58 115.70 2i8t h GLU 70 Ca 0.10 -0.29 0.00 0.00 0.34 0.00 0.00 59.36 59.51 2i8t h GLU 70 Cb 0.71 0.11 0.00 0.00 -0.10 0.00 0.00 28.75 29.47 2i8t h GLU 70 CO 0.05 0.95 -0.51 1.28 -1.16 0.00 0.00 179.01 179.63 2i8t n LEU 71 N -3.34 0.21 -0.37 1.33 4.77 0.10 -4.47 117.00 115.24 2i8t n LEU 71 Ca -0.19 -0.38 -0.05 0.00 -0.03 0.00 0.00 56.01 55.35 2i8t n LEU 71 Cb 1.04 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 42.11 2i8t n LEU 71 CO 0.47 0.05 -0.05 0.61 -1.33 0.00 0.00 177.39 177.15 2i8t n GLY 72 N 1.38 0.73 2.68 -0.72 0.00 -0.13 -1.61 105.19 107.52 2i8t n GLY 72 Ca 0.01 -0.46 -0.21 0.00 0.00 0.00 0.00 46.02 45.36 2i8t n GLY 72 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2i8t s LEU 73 N -1.11 0.15 -0.14 0.99 2.96 -1.23 -4.15 118.68 116.16 2i8t s LEU 73 Ca 0.00 -0.08 -0.29 0.00 -0.22 0.00 0.00 54.13 53.54 2i8t s LEU 73 Cb 0.00 -0.08 -0.01 0.00 0.50 0.00 0.00 46.19 46.60 2i8t s LEU 73 CO 0.00 -0.28 0.99 -0.60 -1.32 0.00 0.00 176.35 175.14 2i8t s ARG 74 N 2.19 4.38 0.08 1.98 3.52 -1.26 -2.98 118.95 126.84 2i8t s ARG 74 Ca 0.04 1.33 0.08 0.00 -0.13 0.00 0.00 55.73 57.05 2i8t s ARG 74 Cb -0.13 -3.56 -0.03 0.00 -1.56 0.00 0.00 34.95 29.66 2i8t s ARG 74 CO -0.05 -0.37 -0.21 -0.51 -0.81 0.00 0.00 175.30 173.35 2i8t s LEU 75 N 2.23 2.24 0.49 -0.88 1.43 -1.26 -4.95 118.68 117.98 2i8t s LEU 75 Ca 0.46 -0.61 -0.15 0.00 -1.03 0.00 0.00 54.13 52.80 2i8t s LEU 75 Cb -0.17 -0.92 -0.07 0.00 0.03 0.00 0.00 46.19 45.05 2i8t s LEU 75 CO 0.15 0.10 0.94 -2.16 0.23 0.00 0.00 176.35 175.61 2i8t s PRO 76 N -1.59 3.89 0.59 1.29 0.04 -1.26 -3.83 135.00 134.13 2i8t s PRO 76 Ca 0.07 0.83 0.29 0.00 0.04 0.00 0.00 61.00 62.22 2i8t s PRO 76 Cb -0.09 -2.19 1.77 0.00 0.04 0.00 0.00 34.50 34.02 2i8t s PRO 76 CO 0.03 -0.23 2.23 0.97 0.04 0.00 0.00 177.00 180.04 2i8t h ILE 77 N 0.90 0.55 0.00 0.56 2.10 -1.91 -0.69 117.51 119.01 2i8t h ILE 77 Ca -0.47 0.00 -0.00 0.00 1.08 0.00 0.00 64.86 65.47 2i8t h ILE 77 Cb 1.19 0.98 -0.00 0.00 -1.09 0.00 0.00 36.82 37.90 2i8t h ILE 77 CO 0.62 0.00 -0.01 0.71 -1.08 0.00 0.00 178.15 178.39 2i8t h THR 78 N 0.00 0.11 0.00 2.19 1.35 -1.97 -1.39 112.91 113.20 2i8t h THR 78 Ca 0.01 -0.10 0.00 0.00 -0.55 0.00 0.00 66.41 65.77 2i8t h THR 78 Cb 0.06 1.08 0.00 0.00 -1.73 0.00 0.00 68.15 67.56 2i8t h THR 78 CO -0.00 0.01 0.00 0.00 -0.25 0.00 0.00 175.52 175.28 2i8t h ALA 79 N 1.99 1.00 -2.64 6.62 0.00 -1.50 -3.46 119.26 121.27 2i8t h ALA 79 Ca -0.00 0.00 -0.58 0.00 0.00 0.00 0.00 54.91 54.33 2i8t h ALA 79 Cb 0.08 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 2i8t h ALA 79 CO 0.00 0.00 -0.18 0.20 0.00 0.00 0.00 179.25 179.28 2i8t s GLY 80 N -4.17 2.40 -0.28 0.00 0.00 -0.52 -4.69 107.32 100.05 2i8t s GLY 80 Ca 0.04 -0.26 -0.15 0.00 0.00 0.00 0.00 44.72 44.35 2i8t s GLY 80 CO 0.61 -0.00 0.39 1.62 0.00 0.00 0.00 173.10 175.71 2i8t s GLN 81 N -1.86 3.93 0.21 2.90 0.74 0.34 -4.87 119.66 121.06 2i8t s GLN 81 Ca 0.34 -0.02 -0.32 0.00 0.05 0.00 0.00 55.36 55.41 2i8t s GLN 81 Cb -0.15 -3.69 -0.13 0.00 1.10 0.00 0.00 33.01 30.15 2i8t s GLN 81 CO 0.18 -0.34 1.54 0.34 -0.55 0.00 0.00 175.29 176.46 2i8t n PHE 82 N 5.39 2.38 -1.65 1.67 7.35 -1.26 -0.95 117.46 130.38 2i8t n PHE 82 Ca -0.08 0.29 0.06 0.00 -0.76 0.00 0.00 57.45 56.97 2i8t n PHE 82 Cb 0.50 -2.54 0.14 0.00 0.35 0.00 0.00 39.48 37.94 2i8t n PHE 82 CO 0.00 0.00 0.00 0.98 -0.76 0.00 0.00 176.76 176.98 2i8t n TYR 83 N 2.79 0.00 0.00 -5.13 9.36 0.90 -4.86 117.16 120.22 2i8t n TYR 83 Ca 0.14 -1.09 0.00 0.00 3.32 0.00 0.00 57.90 60.27 2i8t n TYR 83 Cb 0.32 -0.19 0.00 0.00 -0.63 0.00 0.00 39.34 38.83 2i8t n TYR 83 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 2i8t n GLY 84 N -0.83 0.71 3.59 2.98 0.00 -1.26 -4.56 105.19 105.82 2i8t n GLY 84 Ca 0.15 -1.89 -0.34 0.00 0.00 0.00 0.00 46.02 43.94 2i8t n GLY 84 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2i8t s VAL 85 N -2.11 4.50 0.32 1.61 1.01 -1.26 -1.34 120.40 123.14 2i8t s VAL 85 Ca 0.00 -0.14 0.04 0.00 0.00 0.00 0.00 61.98 61.88 2i8t s VAL 85 Cb 0.00 -3.01 -0.06 0.00 0.00 0.00 0.00 36.38 33.31 2i8t s VAL 85 CO 0.00 0.47 0.06 0.26 0.00 0.00 0.00 175.10 175.90 2i8t s TRP 86 N 0.36 1.93 -0.03 5.22 0.52 0.16 -4.97 118.94 122.13 2i8t s TRP 86 Ca 0.01 -0.99 0.00 0.00 0.02 0.00 0.00 56.10 55.14 2i8t s TRP 86 Cb -0.13 -1.25 0.03 0.00 -1.15 0.00 0.00 33.47 30.97 2i8t s TRP 86 CO 0.01 -0.03 0.01 1.14 0.02 0.00 0.00 176.95 178.10 2i8t s GLN 87 N -3.90 0.21 -0.15 4.98 -2.07 -1.26 -0.59 119.66 116.89 2i8t s GLN 87 Ca 0.36 0.12 0.02 0.00 -1.82 0.00 0.00 55.36 54.05 2i8t s GLN 87 Cb 0.08 -0.45 0.01 0.00 -1.09 0.00 0.00 33.01 31.56 2i8t s GLN 87 CO 0.15 -0.16 -0.21 -1.01 -1.32 0.00 0.00 175.29 172.74 2i8t s HIS 88 N 1.16 2.69 -0.14 9.60 3.76 -0.34 -5.00 115.29 127.02 2i8t s HIS 88 Ca -0.08 -1.35 0.03 0.00 -0.15 0.00 0.00 55.06 53.51 2i8t s HIS 88 Cb -0.13 -1.83 0.01 0.00 1.11 0.00 0.00 32.58 31.73 2i8t s HIS 88 CO -0.02 -0.62 -0.22 -0.06 -0.85 0.00 0.00 174.74 172.97 2i8t s PHE 89 N 0.86 2.67 0.03 1.40 0.08 -1.26 -0.78 117.98 120.97 2i8t s PHE 89 Ca -0.06 -1.33 0.07 0.00 0.12 0.00 0.00 56.93 55.74 2i8t s PHE 89 Cb -0.15 -1.81 -0.02 0.00 -0.57 0.00 0.00 43.02 40.46 2i8t s PHE 89 CO -0.03 -0.60 -0.21 0.71 -0.10 0.00 0.00 175.22 174.99 2i8t s TYR 90 N 0.79 1.85 -0.93 0.36 2.02 -0.17 -5.01 117.35 116.26 2i8t s TYR 90 Ca -0.08 -0.37 0.25 0.00 -0.37 0.00 0.00 57.07 56.50 2i8t s TYR 90 Cb -0.16 -1.13 1.02 0.00 -0.40 0.00 0.00 41.96 41.30 2i8t s TYR 90 CO -0.01 0.06 1.79 -0.25 -1.57 0.00 0.00 175.55 175.57 2i8t n ASP 91 N 2.04 0.16 -2.92 2.29 8.00 -1.26 -1.35 116.55 123.51 2i8t n ASP 91 Ca -0.17 0.52 -0.12 0.00 0.71 0.00 0.00 54.79 55.73 2i8t n ASP 91 Cb 0.53 -0.56 -0.03 0.00 -0.02 0.00 0.00 41.12 41.04 2i8t n ASP 91 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 2i8t n ASP 92 N -1.66 2.24 -3.68 -2.24 5.75 -1.26 -4.03 116.55 111.68 2i8t n ASP 92 Ca 0.06 -1.87 -0.11 0.00 -0.01 0.00 0.00 54.79 52.86 2i8t n ASP 92 Cb 0.31 0.19 -0.05 0.00 -1.03 0.00 0.00 41.12 40.55 2i8t n ASP 92 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 2i8t s ASN 93 N -2.07 0.27 0.40 -1.12 4.22 -0.13 -2.50 114.94 114.01 2i8t s ASN 93 Ca 0.02 -1.16 0.20 0.00 -2.14 0.00 0.00 52.86 49.77 2i8t s ASN 93 Cb 0.00 0.62 1.15 0.00 1.28 0.00 0.00 41.25 44.30 2i8t s ASN 93 CO 0.01 -1.21 1.76 2.19 -2.04 0.00 0.00 177.10 177.80 2i8t h PHE 94 N 2.21 0.63 0.00 1.54 -5.15 -1.94 -1.75 116.94 112.49 2i8t h PHE 94 Ca -0.28 0.02 0.00 0.00 -0.20 0.00 0.00 57.97 57.51 2i8t h PHE 94 Cb 1.25 -0.18 0.00 0.00 0.22 0.00 0.00 35.95 37.24 2i8t h PHE 94 CO 0.83 0.03 -0.67 -1.13 -2.00 0.00 0.00 178.31 175.37 2i8t n SER 95 N -4.63 0.64 0.00 -0.68 3.41 -1.26 -4.65 113.62 106.45 2i8t n SER 95 Ca 0.26 -0.42 0.00 0.00 -0.26 0.00 0.00 58.87 58.45 2i8t n SER 95 Cb 0.94 0.47 0.00 0.00 -0.26 0.00 0.00 64.21 65.36 2i8t n SER 95 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2i8t n GLY 96 N 1.49 -0.03 0.69 5.00 0.00 -0.66 -4.96 105.19 106.72 2i8t n GLY 96 Ca 0.05 -1.03 0.07 0.00 0.00 0.00 0.00 46.02 45.11 2i8t n GLY 96 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2i8t n THR 97 N 7.22 1.80 0.50 2.61 -2.24 -1.26 -0.96 114.28 121.95 2i8t n THR 97 Ca 0.00 -1.61 0.13 0.00 -2.27 0.00 0.00 64.05 60.30 2i8t n THR 97 Cb 0.00 0.01 0.35 0.00 -2.10 0.00 0.00 70.33 68.59 2i8t n THR 97 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 2i8t h ASP 98 N 1.61 0.00 -4.99 3.42 3.32 -1.93 -3.47 116.42 114.38 2i8t h ASP 98 Ca 0.00 0.00 0.03 0.00 0.02 0.00 0.00 57.03 57.08 2i8t h ASP 98 Cb 1.14 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 40.60 2i8t h ASP 98 CO 0.13 0.00 0.25 0.72 -1.72 0.00 0.00 179.24 178.62 2i8t s PHE 99 N -3.15 -0.38 0.57 4.55 -0.12 -1.26 -5.12 117.98 113.06 2i8t s PHE 99 Ca 0.09 0.08 -0.04 0.00 -0.05 0.00 0.00 56.93 57.01 2i8t s PHE 99 Cb 0.10 0.62 0.01 0.00 -0.63 0.00 0.00 43.02 43.12 2i8t s PHE 99 CO 0.61 -0.97 0.85 0.95 -0.05 0.00 0.00 175.22 176.61 2i8t s THR 100 N -3.75 3.52 -0.01 -4.49 -4.23 -1.26 -3.33 115.64 102.10 2i8t s THR 100 Ca 0.05 -0.19 0.07 0.00 -1.18 0.00 0.00 61.69 60.45 2i8t s THR 100 Cb -0.03 -3.38 -0.02 0.00 1.34 0.00 0.00 72.50 70.41 2i8t s THR 100 CO -0.05 -0.35 -0.24 -0.89 -0.54 0.00 0.00 174.62 172.55 2i8t s THR 101 N -2.90 1.87 -0.07 3.99 2.01 -0.46 -4.55 115.64 115.53 2i8t s THR 101 Ca 0.53 -1.05 0.00 0.00 0.31 0.00 0.00 61.69 61.48 2i8t s THR 101 Cb -0.10 -1.56 0.02 0.00 0.01 0.00 0.00 72.50 70.87 2i8t s THR 101 CO 0.43 0.49 -0.05 -2.28 -0.69 0.00 0.00 174.62 172.52 2i8t s HIS 102 N -0.59 0.98 -0.04 4.92 5.04 -1.26 -1.00 115.29 123.34 2i8t s HIS 102 Ca 0.09 -0.36 0.06 0.00 -1.54 0.00 0.00 55.06 53.31 2i8t s HIS 102 Cb -0.09 -0.89 -0.02 0.00 0.04 0.00 0.00 32.58 31.62 2i8t s HIS 102 CO -0.00 -0.32 -0.23 0.71 -2.34 0.00 0.00 174.74 172.55 2i8t s TYR 103 N 1.41 2.45 -0.24 3.88 2.02 0.04 -0.23 117.35 126.68 2i8t s TYR 103 Ca -0.03 -0.48 -0.09 0.00 -0.37 0.00 0.00 57.07 56.10 2i8t s TYR 103 Cb -0.13 -1.57 -0.04 0.00 -0.40 0.00 0.00 41.96 39.81 2i8t s TYR 103 CO -0.03 -0.05 0.13 0.08 -1.57 0.00 0.00 175.55 174.10 2i8t s VAL 104 N -0.47 5.01 -0.08 0.71 1.01 0.16 -1.20 120.40 125.55 2i8t s VAL 104 Ca 0.05 0.06 0.04 0.00 0.00 0.00 0.00 61.98 62.14 2i8t s VAL 104 Cb -0.11 -3.34 -0.01 0.00 0.00 0.00 0.00 36.38 32.92 2i8t s VAL 104 CO 0.01 0.34 -0.23 -0.69 0.00 0.00 0.00 175.10 174.53 2i8t s VAL 105 N 1.25 2.22 -0.31 2.92 1.01 0.25 -1.22 120.40 126.52 2i8t s VAL 105 Ca 0.06 -0.99 -0.09 0.00 0.00 0.00 0.00 61.98 60.97 2i8t s VAL 105 Cb -0.14 -1.84 -0.00 0.00 0.00 0.00 0.00 36.38 34.39 2i8t s VAL 105 CO 0.05 0.56 0.13 -0.76 0.00 0.00 0.00 175.10 175.09 2i8t s LEU 106 N 0.06 4.04 0.21 3.92 1.43 0.39 -0.67 118.68 128.07 2i8t s LEU 106 Ca -0.10 -0.56 -0.20 0.00 -1.03 0.00 0.00 54.13 52.25 2i8t s LEU 106 Cb -0.15 -1.97 -0.08 0.00 0.03 0.00 0.00 46.19 44.01 2i8t s LEU 106 CO 0.06 -0.19 0.71 -0.83 0.23 0.00 0.00 176.35 176.33 2i8t s GLY 107 N 1.59 2.62 -0.02 -3.19 0.00 -0.45 -1.53 107.32 106.34 2i8t s GLY 107 Ca 0.04 0.16 0.00 0.00 0.00 0.00 0.00 44.72 44.92 2i8t s GLY 107 CO 0.05 0.52 0.01 -1.36 0.00 0.00 0.00 173.10 172.32 2i8t s PHE 108 N -1.49 0.19 -0.08 1.90 0.08 -0.02 -0.07 117.98 118.49 2i8t s PHE 108 Ca 0.42 0.04 0.01 0.00 0.12 0.00 0.00 56.93 57.51 2i8t s PHE 108 Cb -0.17 -0.29 -0.03 0.00 -0.57 0.00 0.00 43.02 41.96 2i8t s PHE 108 CO 0.21 -0.09 -0.07 0.50 -0.10 0.00 0.00 175.22 175.67 2i8t s ARG 109 N 0.83 2.84 0.04 0.44 3.52 -0.13 -0.72 118.95 125.79 2i8t s ARG 109 Ca -0.08 -0.56 -0.27 0.00 -0.13 0.00 0.00 55.73 54.70 2i8t s ARG 109 Cb -0.11 -2.61 0.08 0.00 -1.56 0.00 0.00 34.95 30.75 2i8t s ARG 109 CO -0.02 0.61 0.68 -0.59 -0.81 0.00 0.00 175.30 175.17 2i8t s PHE 110 N -0.67 -0.56 -0.10 5.12 -0.12 -0.57 -0.50 117.98 120.58 2i8t s PHE 110 Ca 0.10 0.65 -0.06 0.00 -0.05 0.00 0.00 56.93 57.57 2i8t s PHE 110 Cb -0.11 0.49 -0.04 0.00 -0.63 0.00 0.00 43.02 42.73 2i8t s PHE 110 CO 0.02 -0.70 0.13 0.50 -0.05 0.00 0.00 175.22 175.11 2i8t s ARG 111 N -2.55 3.38 0.31 1.99 3.52 -1.26 -1.15 118.95 123.19 2i8t s ARG 111 Ca -0.03 -0.19 0.04 0.00 -0.13 0.00 0.00 55.73 55.41 2i8t s ARG 111 Cb -0.01 -3.12 -0.06 0.00 -1.56 0.00 0.00 34.95 30.20 2i8t s ARG 111 CO -0.03 0.76 0.04 0.14 -0.81 0.00 0.00 175.30 175.40 2i8t s VAL 112 N -1.05 1.18 -0.33 7.11 -7.23 0.29 -4.91 120.40 115.46 2i8t s VAL 112 Ca 0.16 -2.02 -0.16 0.00 -1.81 0.00 0.00 61.98 58.16 2i8t s VAL 112 Cb -0.12 -2.70 -0.02 0.00 0.56 0.00 0.00 36.38 34.10 2i8t s VAL 112 CO 0.06 -0.07 0.39 0.00 -0.31 0.00 0.00 175.10 175.17 2i8t s ALA 113 N -3.31 3.51 0.31 1.32 0.00 -1.26 -3.82 121.76 118.51 2i8t s ALA 113 Ca 0.35 -1.08 0.08 0.00 0.00 0.00 0.00 51.96 51.31 2i8t s ALA 113 Cb 0.08 -2.82 0.85 0.00 0.00 0.00 0.00 23.12 21.22 2i8t s ALA 113 CO 0.14 -0.99 1.73 1.49 0.00 0.00 0.00 175.76 178.13 2i8t h GLU 114 N 8.40 0.55 0.00 0.00 4.81 -1.98 -0.46 114.58 125.89 2i8t h GLU 114 Ca -0.30 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 58.90 2i8t h GLU 114 Cb 1.15 -0.12 -0.00 0.00 0.63 0.00 0.00 28.75 30.40 2i8t h GLU 114 CO 0.69 0.36 -0.01 1.49 -0.73 0.00 0.00 179.01 180.82 2i8t h GLU 115 N 0.56 0.00 -0.00 1.92 4.57 -2.04 -2.55 114.58 117.03 2i8t h GLU 115 Ca 0.63 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.81 2i8t h GLU 115 Cb 1.17 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.76 2i8t h GLU 115 CO -0.48 0.01 -0.41 0.39 -1.18 0.00 0.00 179.01 177.34 2i8t n GLU 116 N -3.32 0.48 -2.39 1.92 1.02 -0.18 -4.91 120.64 113.25 2i8t n GLU 116 Ca -0.03 -0.30 -0.30 0.00 -0.02 0.00 0.00 57.16 56.51 2i8t n GLU 116 Cb 0.10 -1.49 -0.01 0.00 -0.02 0.00 0.00 31.44 30.01 2i8t n GLU 116 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2i8t s LEU 117 N -2.73 3.55 -0.54 -4.62 1.43 -0.96 -4.79 118.68 110.02 2i8t s LEU 117 Ca 0.18 1.30 0.04 0.00 -1.03 0.00 0.00 54.13 54.62 2i8t s LEU 117 Cb 0.18 -4.26 0.17 0.00 0.03 0.00 0.00 46.19 42.31 2i8t s LEU 117 CO 0.62 -0.63 0.41 -0.11 0.23 0.00 0.00 176.35 176.87 2i8t n LEU 118 N -1.99 0.99 -4.68 1.79 7.94 -0.64 -5.02 117.00 115.39 2i8t n LEU 118 Ca 0.04 -4.73 -0.42 0.00 -1.11 0.00 0.00 56.01 49.79 2i8t n LEU 118 Cb 0.54 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 44.47 2i8t n LEU 118 CO 0.51 1.82 1.34 -0.76 -1.11 0.00 0.00 177.39 179.19 2i8t s LEU 119 N -0.59 4.35 0.71 -1.96 1.43 -1.25 -3.48 118.68 117.90 2i8t s LEU 119 Ca 0.30 2.40 -0.11 0.00 -1.03 0.00 0.00 54.13 55.68 2i8t s LEU 119 Cb 0.01 -3.55 0.02 0.00 0.03 0.00 0.00 46.19 42.69 2i8t s LEU 119 CO -0.19 -0.89 1.09 -2.16 0.23 0.00 0.00 176.35 174.43 2i8t s PRO 120 N 3.08 2.80 0.00 1.29 0.04 -1.26 -5.02 135.00 135.93 2i8t s PRO 120 Ca 0.74 0.41 0.07 0.00 0.04 0.00 0.00 61.00 62.26 2i8t s PRO 120 Cb -0.38 -2.03 0.13 0.00 0.04 0.00 0.00 34.50 32.27 2i8t s PRO 120 CO 0.32 -1.05 0.95 -0.40 0.04 0.00 0.00 177.00 176.86 2i8t n ASP 121 N -3.00 2.12 -0.11 6.66 5.75 -1.26 -4.61 116.55 122.09 2i8t n ASP 121 Ca 0.07 -1.66 -0.14 0.00 -0.01 0.00 0.00 54.79 53.05 2i8t n ASP 121 Cb 0.57 -0.08 -0.03 0.00 -1.03 0.00 0.00 41.12 40.56 2i8t n ASP 121 CO 0.00 0.00 0.00 1.05 -0.11 0.00 0.00 177.20 178.14 2i8t h GLU 122 N 1.38 0.88 0.00 0.11 4.11 -1.97 -3.35 114.58 115.74 2i8t h GLU 122 Ca 0.00 -0.48 0.00 0.00 0.07 0.00 0.00 59.36 58.95 2i8t h GLU 122 Cb 0.48 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.76 2i8t h GLU 122 CO 0.00 1.12 -0.71 1.04 0.07 0.00 0.00 179.01 180.53 2i8t n GLN 123 N -4.10 2.47 -4.06 1.06 6.02 -1.26 -4.90 117.38 112.61 2i8t n GLN 123 Ca -0.03 -0.01 -0.14 0.00 -0.01 0.00 0.00 57.00 56.80 2i8t n GLN 123 Cb 0.54 -1.13 -0.14 0.00 1.02 0.00 0.00 30.24 30.52 2i8t n GLN 123 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 2i8t s HIS 124 N -2.30 0.31 -2.92 1.08 3.76 -1.26 -1.08 115.29 112.89 2i8t s HIS 124 Ca 0.04 -0.06 0.24 0.00 -0.15 0.00 0.00 55.06 55.13 2i8t s HIS 124 Cb 0.10 -0.20 0.29 0.00 1.11 0.00 0.00 32.58 33.88 2i8t s HIS 124 CO 0.54 -0.01 1.32 -0.40 -0.85 0.00 0.00 174.74 175.34 2i8t n ASP 125 N 2.99 2.88 -3.51 1.40 5.68 -0.74 -4.54 116.55 120.70 2i8t n ASP 125 Ca -0.13 -1.95 -0.10 0.00 -0.50 0.00 0.00 54.79 52.11 2i8t n ASP 125 Cb 0.59 -0.02 -0.03 0.00 -1.14 0.00 0.00 41.12 40.52 2i8t n ASP 125 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 2i8t s ASP 126 N -1.97 -0.41 0.01 -1.12 2.15 -1.26 -4.99 116.67 109.08 2i8t s ASP 126 Ca 0.30 0.15 0.01 0.00 0.43 0.00 0.00 52.55 53.43 2i8t s ASP 126 Cb 0.20 0.40 -0.01 0.00 -0.30 0.00 0.00 42.92 43.21 2i8t s ASP 126 CO 0.30 -0.59 -0.04 -0.31 -0.17 0.00 0.00 175.17 174.37 2i8t s TYR 127 N -2.57 0.31 0.03 -5.34 2.02 -1.26 -1.22 117.35 109.32 2i8t s TYR 127 Ca 0.02 -0.19 0.00 0.00 -0.37 0.00 0.00 57.07 56.53 2i8t s TYR 127 Cb -0.01 -0.20 -0.03 0.00 -0.40 0.00 0.00 41.96 41.33 2i8t s TYR 127 CO -0.05 -0.05 -0.04 1.03 -1.57 0.00 0.00 175.55 174.87 2i8t s ARG 128 N -0.52 0.43 -0.32 -0.62 0.52 -0.30 -5.01 118.95 113.13 2i8t s ARG 128 Ca -0.03 -0.78 -0.07 0.00 -0.52 0.00 0.00 55.73 54.33 2i8t s ARG 128 Cb -0.04 0.03 0.02 0.00 0.52 0.00 0.00 34.95 35.49 2i8t s ARG 128 CO -0.00 -0.04 0.11 -1.58 0.02 0.00 0.00 175.30 173.81 2i8t s TRP 129 N -1.96 3.20 0.14 -0.53 0.52 -1.26 -0.99 118.94 118.07 2i8t s TRP 129 Ca -0.10 -1.16 0.10 0.00 0.02 0.00 0.00 56.10 54.96 2i8t s TRP 129 Cb -0.06 -2.29 -0.04 0.00 -1.15 0.00 0.00 33.47 29.93 2i8t s TRP 129 CO -0.02 -0.65 -0.22 -0.51 0.02 0.00 0.00 176.95 175.57 2i8t s LEU 130 N 1.47 2.54 0.56 2.99 1.43 0.05 -4.75 118.68 122.98 2i8t s LEU 130 Ca 0.01 -0.68 -0.16 0.00 -1.03 0.00 0.00 54.13 52.27 2i8t s LEU 130 Cb -0.18 -1.38 -0.06 0.00 0.03 0.00 0.00 46.19 44.60 2i8t s LEU 130 CO 0.03 0.16 1.02 0.42 0.23 0.00 0.00 176.35 178.22 2i8t s THR 131 N -1.24 4.20 0.23 5.49 -4.23 -1.26 -0.38 115.64 118.45 2i8t s THR 131 Ca 0.18 1.03 -0.06 0.00 -1.18 0.00 0.00 61.69 61.66 2i8t s THR 131 Cb -0.10 -3.57 0.19 0.00 1.34 0.00 0.00 72.50 70.37 2i8t s THR 131 CO 0.09 -0.63 1.75 -0.65 -0.54 0.00 0.00 174.62 174.64 2i8t h PRO 132 N 0.62 0.49 -0.88 3.99 0.11 -1.97 -1.33 132.00 133.04 2i8t h PRO 132 Ca -0.47 -0.03 0.01 0.00 0.11 0.00 0.00 66.00 65.63 2i8t h PRO 132 Cb 1.20 -0.11 -0.05 0.00 0.11 0.00 0.00 31.00 32.16 2i8t h PRO 132 CO 0.60 0.32 0.58 -0.44 -0.21 0.00 0.00 178.00 178.84 2i8t h ASP 133 N 0.50 0.99 -0.11 -2.05 3.32 -1.94 -1.50 116.42 115.63 2i8t h ASP 133 Ca 0.38 -0.02 -0.02 0.00 0.02 0.00 0.00 57.03 57.39 2i8t h ASP 133 Cb 0.51 -0.24 -0.00 0.00 0.22 0.00 0.00 39.33 39.81 2i8t h ASP 133 CO -0.34 0.71 0.01 0.00 -1.72 0.00 0.00 179.24 177.89 2i8t h ALA 134 N 1.33 0.15 -0.09 3.45 0.00 -1.78 -2.91 119.26 119.41 2i8t h ALA 134 Ca 0.33 -0.18 -0.10 0.00 0.00 0.00 0.00 54.91 54.96 2i8t h ALA 134 Cb -0.11 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 2i8t h ALA 134 CO -0.08 -0.17 -0.41 1.37 0.00 0.00 0.00 179.25 179.96 2i8t h LEU 135 N -0.07 0.22 -1.58 0.00 8.10 -1.13 -2.62 115.31 118.22 2i8t h LEU 135 Ca 0.03 -0.09 -0.03 0.00 0.11 0.00 0.00 57.88 57.90 2i8t h LEU 135 Cb 0.34 -0.06 -0.00 0.00 -0.44 0.00 0.00 40.66 40.49 2i8t h LEU 135 CO 0.00 0.61 -0.15 -0.07 -4.11 0.00 0.00 178.44 174.73 2i8t h LEU 136 N 0.17 0.00 -0.07 0.17 3.38 -1.27 -3.06 115.31 114.65 2i8t h LEU 136 Ca 0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2i8t h LEU 136 Cb 0.80 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.55 2i8t h LEU 136 CO 0.06 0.15 -0.30 0.00 0.09 0.00 0.00 178.44 178.44 2i8t n ALA 137 N -2.22 3.09 -3.03 1.53 0.00 -0.99 -4.87 120.51 114.01 2i8t n ALA 137 Ca -0.01 -0.28 -0.35 0.00 0.00 0.00 0.00 53.44 52.80 2i8t n ALA 137 Cb 0.32 -1.24 -0.12 0.00 0.00 0.00 0.00 19.45 18.41 2i8t n ALA 137 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2i8t s SER 138 N -2.90 5.08 0.00 0.00 0.15 -1.16 -4.97 113.70 109.91 2i8t s SER 138 Ca 0.15 -0.16 0.22 0.00 0.70 0.00 0.00 55.95 56.86 2i8t s SER 138 Cb 0.18 -1.89 1.00 0.00 -1.71 0.00 0.00 66.02 63.60 2i8t s SER 138 CO 0.61 0.04 1.70 -1.84 1.20 0.00 0.00 173.24 174.96 2i8t n GLU 139 N 4.40 0.12 0.00 5.44 0.28 -1.26 -2.24 120.64 127.37 2i8t n GLU 139 Ca -0.17 0.11 0.14 0.00 -0.16 0.00 0.00 57.16 57.08 2i8t n GLU 139 Cb 0.52 -1.50 0.61 0.00 1.43 0.00 0.00 31.44 32.50 2i8t n GLU 139 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 2i8t n ASN 140 N -1.42 0.02 -4.66 -1.84 4.13 -1.26 -4.59 115.26 105.64 2i8t n ASN 140 Ca 0.07 0.49 -0.39 0.00 1.68 0.00 0.00 54.58 56.43 2i8t n ASN 140 Cb 0.23 -0.49 -0.07 0.00 -1.54 0.00 0.00 39.78 37.90 2i8t n ASN 140 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 2i8t s VAL 141 N -3.00 5.15 0.45 2.41 1.01 -0.95 -0.80 120.40 124.67 2i8t s VAL 141 Ca 0.14 0.81 -0.25 0.00 0.00 0.00 0.00 61.98 62.67 2i8t s VAL 141 Cb 0.19 -3.78 -0.08 0.00 0.00 0.00 0.00 36.38 32.71 2i8t s VAL 141 CO 0.53 0.20 1.40 -2.28 0.00 0.00 0.00 175.10 174.95 2i8t s HIS 142 N 1.56 2.52 0.38 5.22 2.46 -0.68 -4.74 115.29 122.02 2i8t s HIS 142 Ca 0.21 1.30 0.15 0.00 0.47 0.00 0.00 55.06 57.19 2i8t s HIS 142 Cb -0.15 -3.86 1.01 0.00 -0.13 0.00 0.00 32.58 29.46 2i8t s HIS 142 CO 0.09 -2.75 1.80 0.00 -2.47 0.00 0.00 174.74 171.41 2i8t h ALA 143 N 2.33 2.10 0.00 1.58 0.00 -1.92 0.12 119.26 123.47 2i8t h ALA 143 Ca -0.51 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 54.45 2i8t h ALA 143 Cb 1.26 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 19.04 2i8t h ALA 143 CO 0.61 -0.45 -0.02 -0.91 0.00 0.00 0.00 179.25 178.48 2i8t h ASN 144 N 0.48 0.00 0.15 0.00 2.35 -1.97 -2.29 115.58 114.29 2i8t h ASN 144 Ca 0.55 0.00 -0.36 0.00 -0.55 0.00 0.00 56.30 55.94 2i8t h ASN 144 Cb 1.26 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.58 2i8t h ASN 144 CO -0.27 0.02 -2.10 -1.20 -1.65 0.00 0.00 177.43 172.22 2i8t n SER 145 N -3.14 1.69 -0.28 5.81 7.64 -0.10 -4.40 113.62 120.83 2i8t n SER 145 Ca -0.01 0.14 0.04 0.00 1.01 0.00 0.00 58.87 60.06 2i8t n SER 145 Cb 0.25 -0.45 0.25 0.00 -1.01 0.00 0.00 64.21 63.25 2i8t n SER 145 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 2i8t h ARG 146 N 0.04 0.97 0.00 1.43 3.08 -0.91 -2.53 114.38 116.44 2i8t h ARG 146 Ca -0.45 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 59.54 2i8t h ARG 146 Cb 2.02 -0.22 -0.00 0.00 0.08 0.00 0.00 29.97 31.85 2i8t h ARG 146 CO 0.04 0.64 -0.01 -0.39 -1.07 0.00 0.00 179.97 179.18 2i8t h VAL 147 N 0.99 0.31 0.00 2.04 -1.51 -1.63 -1.06 116.25 115.39 2i8t h VAL 147 Ca 0.37 -0.05 0.00 0.00 -1.23 0.00 0.00 66.70 65.79 2i8t h VAL 147 Cb 0.19 1.04 0.00 0.00 -2.13 0.00 0.00 31.29 30.39 2i8t h VAL 147 CO -0.14 0.01 0.00 1.88 -1.23 0.00 0.00 177.57 178.09 2i8t h TYR 148 N 0.00 0.00 -0.01 5.19 0.05 -1.69 -3.53 116.97 116.99 2i8t h TYR 148 Ca -0.00 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.78 2i8t h TYR 148 Cb 0.04 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.78 2i8t h TYR 148 CO 0.00 0.00 0.00 1.19 -1.05 0.00 0.00 178.16 178.30