#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2i8u n MET 2 N 0.00 0.21 -2.81 0.03 2.81 -1.26 -4.56 117.12 111.54 2i8u n MET 2 Ca 0.00 0.29 -0.43 0.00 -1.81 0.00 0.00 57.70 55.75 2i8u n MET 2 Cb 0.00 -1.09 -0.04 0.00 -0.71 0.00 0.00 33.22 31.38 2i8u n MET 2 CO 0.00 0.00 0.00 0.12 1.51 0.00 0.00 175.97 177.60 2i8u s PHE 3 N -1.62 3.00 0.45 2.03 5.36 -1.26 -4.45 117.98 121.49 2i8u s PHE 3 Ca -0.08 0.60 -0.19 0.00 -0.96 0.00 0.00 56.93 56.30 2i8u s PHE 3 Cb 0.01 -3.81 -0.10 0.00 -0.34 0.00 0.00 43.02 38.79 2i8u s PHE 3 CO 0.12 -0.95 0.95 -0.51 -1.46 0.00 0.00 175.22 173.36 2i8u s LEU 4 N 3.62 3.83 0.65 6.12 1.43 -1.26 -5.04 118.68 128.04 2i8u s LEU 4 Ca 0.38 1.61 -0.18 0.00 -1.03 0.00 0.00 54.13 54.91 2i8u s LEU 4 Cb -0.11 -4.49 -0.01 0.00 0.03 0.00 0.00 46.19 41.61 2i8u s LEU 4 CO 0.22 -0.43 1.29 -0.13 0.23 0.00 0.00 176.35 177.53 2i8u s ARG 5 N -3.49 2.52 0.28 1.70 0.52 -1.26 -4.73 118.95 114.49 2i8u s ARG 5 Ca 0.60 2.04 0.02 0.00 -0.52 0.00 0.00 55.73 57.88 2i8u s ARG 5 Cb -0.09 -1.84 0.61 0.00 0.52 0.00 0.00 34.95 34.14 2i8u s ARG 5 CO 0.20 -1.61 1.80 0.37 0.02 0.00 0.00 175.30 176.07 2i8u h GLN 6 N 0.49 0.80 -0.62 3.54 4.15 -1.99 -0.56 115.11 120.93 2i8u h GLN 6 Ca -0.51 -0.05 0.03 0.00 0.77 0.00 0.00 58.65 58.90 2i8u h GLN 6 Cb 1.33 -0.18 -0.04 0.00 0.21 0.00 0.00 27.48 28.80 2i8u h GLN 6 CO 0.53 0.53 0.37 1.49 -1.93 0.00 0.00 178.83 179.82 2i8u h GLU 7 N 0.83 0.70 -0.13 1.69 4.81 -2.00 0.04 114.58 120.52 2i8u h GLU 7 Ca 0.52 -0.04 -0.20 0.00 -0.13 0.00 0.00 59.36 59.50 2i8u h GLU 7 Cb 0.66 -0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.89 2i8u h GLU 7 CO -0.33 0.46 -0.73 -0.44 -0.73 0.00 0.00 179.01 177.25 2i8u h ASP 8 N 0.72 0.74 -0.65 1.04 3.32 -1.64 -2.65 116.42 117.30 2i8u h ASP 8 Ca 0.26 -0.47 -0.07 0.00 0.02 0.00 0.00 57.03 56.77 2i8u h ASP 8 Cb 0.06 -0.22 -0.03 0.00 0.22 0.00 0.00 39.33 39.37 2i8u h ASP 8 CO -0.12 1.24 0.14 0.15 -1.72 0.00 0.00 179.24 178.93 2i8u h PHE 9 N 0.44 1.12 -0.39 4.55 3.57 -0.84 -1.22 116.94 124.16 2i8u h PHE 9 Ca -0.04 -0.14 0.00 0.00 3.53 0.00 0.00 57.97 61.33 2i8u h PHE 9 Cb 1.33 -0.32 -0.02 0.00 2.79 0.00 0.00 35.95 39.73 2i8u h PHE 9 CO 0.07 0.93 0.25 0.00 -2.23 0.00 0.00 178.31 177.33 2i8u h ALA 10 N 1.14 0.50 -0.65 2.41 0.00 -0.93 0.51 119.26 122.23 2i8u h ALA 10 Ca 0.21 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.09 2i8u h ALA 10 Cb 0.39 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 2i8u h ALA 10 CO 0.01 -0.04 0.43 1.15 0.00 0.00 0.00 179.25 180.80 2i8u h THR 11 N 0.53 1.16 0.21 0.00 2.02 -1.19 -1.13 112.91 114.51 2i8u h THR 11 Ca 0.14 -0.30 -0.01 0.00 0.77 0.00 0.00 66.41 67.01 2i8u h THR 11 Cb -0.05 0.21 -0.00 0.00 -1.74 0.00 0.00 68.15 66.57 2i8u h THR 11 CO -0.03 0.16 -0.12 0.58 0.37 0.00 0.00 175.52 176.48 2i8u h VAL 12 N 0.88 0.75 -0.73 3.16 2.07 -0.81 -1.51 116.25 120.06 2i8u h VAL 12 Ca 0.24 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.74 2i8u h VAL 12 Cb -0.10 0.75 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 2i8u h VAL 12 CO -0.05 0.00 0.37 0.58 0.02 0.00 0.00 177.57 178.48 2i8u h VAL 13 N -0.31 1.23 -0.56 2.57 2.07 -0.73 -1.48 116.25 119.05 2i8u h VAL 13 Ca -0.02 -0.63 -0.00 0.00 0.82 0.00 0.00 66.70 66.86 2i8u h VAL 13 Cb 0.25 0.31 -0.03 0.00 -1.52 0.00 0.00 31.29 30.30 2i8u h VAL 13 CO 0.03 0.27 0.33 0.03 0.02 0.00 0.00 177.57 178.25 2i8u h ARG 14 N 1.02 0.75 0.00 1.57 3.08 -1.12 -3.36 114.38 116.32 2i8u h ARG 14 Ca 0.25 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 60.24 2i8u h ARG 14 Cb 0.09 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 29.98 2i8u h ARG 14 CO -0.03 0.53 -1.14 0.43 -1.07 0.00 0.00 179.97 178.69 2i8u n SER 15 N -4.42 0.88 -3.45 7.04 7.64 -0.58 -4.96 113.62 115.78 2i8u n SER 15 Ca 0.05 -0.59 -0.13 0.00 1.01 0.00 0.00 58.87 59.22 2i8u n SER 15 Cb 0.08 1.27 -0.03 0.00 -1.01 0.00 0.00 64.21 64.52 2i8u n SER 15 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 2i8u s THR 16 N -2.80 0.00 0.42 0.44 -1.32 -0.63 -5.06 115.64 106.69 2i8u s THR 16 Ca 0.02 0.00 -0.25 0.00 -1.21 0.00 0.00 61.69 60.25 2i8u s THR 16 Cb 0.12 -1.00 -0.08 0.00 -1.51 0.00 0.00 72.50 70.03 2i8u s THR 16 CO 0.70 0.00 1.25 -2.16 -2.21 0.00 0.00 174.62 172.20 2i8u s PRO 17 N -3.13 3.89 0.52 7.08 0.04 -1.26 -4.59 135.00 137.55 2i8u s PRO 17 Ca -0.01 2.03 -0.13 0.00 0.04 0.00 0.00 61.00 62.93 2i8u s PRO 17 Cb -0.01 -2.65 -0.06 0.00 0.04 0.00 0.00 34.50 31.82 2i8u s PRO 17 CO -0.08 -0.51 0.94 -0.51 0.04 0.00 0.00 177.00 176.88 2i8u s LEU 18 N -2.61 3.57 -0.15 -3.56 1.43 0.68 -4.92 118.68 113.11 2i8u s LEU 18 Ca 0.59 1.39 0.00 0.00 -1.03 0.00 0.00 54.13 55.09 2i8u s LEU 18 Cb -0.35 -4.35 -0.00 0.00 0.03 0.00 0.00 46.19 41.52 2i8u s LEU 18 CO 0.44 -0.62 -0.16 -0.69 0.23 0.00 0.00 176.35 175.55 2i8u s VAL 19 N -2.72 2.61 0.19 -1.59 1.01 -1.26 -0.71 120.40 117.93 2i8u s VAL 19 Ca 0.55 -0.79 0.03 0.00 0.00 0.00 0.00 61.98 61.78 2i8u s VAL 19 Cb -0.10 -2.10 -0.05 0.00 0.00 0.00 0.00 36.38 34.13 2i8u s VAL 19 CO 0.38 0.52 -0.02 -0.94 0.00 0.00 0.00 175.10 175.04 2i8u s SER 20 N 0.82 1.58 -0.17 3.32 1.04 -0.37 0.01 113.70 119.93 2i8u s SER 20 Ca -0.05 -1.16 -0.02 0.00 0.48 0.00 0.00 55.95 55.20 2i8u s SER 20 Cb -0.15 0.05 -0.01 0.00 0.10 0.00 0.00 66.02 66.00 2i8u s SER 20 CO -0.00 -0.50 -0.09 -0.76 0.98 0.00 0.00 173.24 172.87 2i8u s LEU 21 N -3.23 2.85 -0.09 2.42 1.43 -0.12 -0.51 118.68 121.43 2i8u s LEU 21 Ca 0.24 -0.33 -0.02 0.00 -1.03 0.00 0.00 54.13 52.99 2i8u s LEU 21 Cb 0.05 -1.68 -0.03 0.00 0.03 0.00 0.00 46.19 44.56 2i8u s LEU 21 CO 0.05 0.09 0.01 -1.81 0.23 0.00 0.00 176.35 174.92 2i8u s ASP 22 N 0.79 5.29 -0.23 2.29 1.11 -0.62 -1.15 116.67 124.15 2i8u s ASP 22 Ca -0.03 0.15 -0.05 0.00 0.18 0.00 0.00 52.55 52.80 2i8u s ASP 22 Cb -0.15 -1.52 -0.01 0.00 1.07 0.00 0.00 42.92 42.30 2i8u s ASP 22 CO 0.01 0.37 -0.00 -0.36 1.18 0.00 0.00 175.17 176.37 2i8u s PHE 23 N -0.82 3.01 -0.57 4.23 0.08 0.16 -0.86 117.98 123.22 2i8u s PHE 23 Ca 0.13 -0.78 -0.18 0.00 0.12 0.00 0.00 56.93 56.22 2i8u s PHE 23 Cb -0.11 -2.15 0.12 0.00 -0.57 0.00 0.00 43.02 40.30 2i8u s PHE 23 CO 0.02 -0.49 0.61 0.42 -0.10 0.00 0.00 175.22 175.68 2i8u s ILE 24 N 1.52 5.00 -0.30 0.64 1.09 0.13 -4.04 121.20 125.25 2i8u s ILE 24 Ca 0.06 -1.23 -0.07 0.00 -1.10 0.00 0.00 60.65 58.31 2i8u s ILE 24 Cb -0.15 -4.42 0.01 0.00 -1.06 0.00 0.00 42.46 36.84 2i8u s ILE 24 CO -0.01 -1.00 0.09 -0.69 -0.10 0.00 0.00 174.94 173.22 2i8u s VAL 25 N 2.18 4.00 0.08 2.92 1.01 -1.26 -1.52 120.40 127.81 2i8u s VAL 25 Ca 0.07 -0.69 0.02 0.00 0.00 0.00 0.00 61.98 61.38 2i8u s VAL 25 Cb -0.27 -3.07 -0.04 0.00 0.00 0.00 0.00 36.38 33.01 2i8u s VAL 25 CO 0.05 0.07 0.17 -0.70 0.00 0.00 0.00 175.10 174.69 2i8u s GLU 26 N 1.50 3.21 0.47 2.72 2.12 -0.30 -1.00 118.70 127.43 2i8u s GLU 26 Ca 0.03 -0.57 0.07 0.00 0.36 0.00 0.00 54.97 54.85 2i8u s GLU 26 Cb -0.17 -2.90 0.07 0.00 0.26 0.00 0.00 34.13 31.39 2i8u s GLU 26 CO 0.03 0.58 0.55 0.27 -0.54 0.00 0.00 175.26 176.15 2i8u n ASN 27 N 0.22 1.99 0.02 -1.70 0.23 0.01 -0.65 115.26 115.37 2i8u n ASN 27 Ca -0.07 -2.38 0.07 0.00 -0.53 0.00 0.00 54.58 51.68 2i8u n ASN 27 Cb 0.52 -0.24 0.32 0.00 -2.08 0.00 0.00 39.78 38.29 2i8u n ASN 27 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 2i8u n SER 28 N -2.24 0.08 -0.91 0.53 3.41 -1.25 -2.26 113.62 110.98 2i8u n SER 28 Ca 0.08 0.52 0.09 0.00 -0.26 0.00 0.00 58.87 59.31 2i8u n SER 28 Cb 0.50 -0.54 0.17 0.00 -0.26 0.00 0.00 64.21 64.08 2i8u n SER 28 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2i8u n ARG 29 N -1.59 2.18 -0.66 4.33 1.74 -1.26 -4.97 116.66 116.42 2i8u n ARG 29 Ca 0.03 -2.01 0.00 0.00 -0.77 0.00 0.00 57.85 55.10 2i8u n ARG 29 Cb 0.17 -1.40 0.00 0.00 -1.02 0.00 0.00 32.46 30.20 2i8u n ARG 29 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2i8u n GLY 30 N 1.13 0.63 3.95 -0.13 0.00 -0.96 -5.07 105.19 104.74 2i8u n GLY 30 Ca 0.15 -0.33 -0.23 0.00 0.00 0.00 0.00 46.02 45.61 2i8u n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2i8u s GLU 31 N -0.78 3.48 0.06 1.61 2.02 -1.26 -4.71 118.70 119.12 2i8u s GLU 31 Ca 0.00 -0.44 0.08 0.00 0.02 0.00 0.00 54.97 54.64 2i8u s GLU 31 Cb 0.00 -2.72 -0.03 0.00 0.10 0.00 0.00 34.13 31.48 2i8u s GLU 31 CO 0.00 0.22 -0.23 -0.06 0.02 0.00 0.00 175.26 175.21 2i8u s PHE 32 N -2.23 2.01 -0.11 1.61 0.08 0.49 -0.81 117.98 119.02 2i8u s PHE 32 Ca 0.38 -0.39 -0.25 0.00 0.12 0.00 0.00 56.93 56.79 2i8u s PHE 32 Cb -0.09 -1.17 -0.03 0.00 -0.57 0.00 0.00 43.02 41.16 2i8u s PHE 32 CO 0.34 0.15 0.78 -1.17 -0.10 0.00 0.00 175.22 175.22 2i8u s LEU 33 N -1.41 4.26 0.03 -0.37 2.96 -0.17 -0.72 118.68 123.25 2i8u s LEU 33 Ca 0.09 1.22 0.05 0.00 -0.22 0.00 0.00 54.13 55.27 2i8u s LEU 33 Cb -0.09 -3.19 -0.02 0.00 0.50 0.00 0.00 46.19 43.39 2i8u s LEU 33 CO 0.03 -0.26 -0.15 -0.76 -1.32 0.00 0.00 176.35 173.89 2i8u s LEU 34 N 1.44 2.13 0.12 -0.68 1.43 -0.25 -4.48 118.68 118.39 2i8u s LEU 34 Ca 0.39 -0.41 0.10 0.00 -1.03 0.00 0.00 54.13 53.18 2i8u s LEU 34 Cb -0.18 -0.69 -0.04 0.00 0.03 0.00 0.00 46.19 45.32 2i8u s LEU 34 CO 0.17 0.09 -0.25 -0.83 0.23 0.00 0.00 176.35 175.76 2i8u s GLY 35 N -0.92 1.59 -0.47 -3.19 0.00 -0.16 -1.17 107.32 103.00 2i8u s GLY 35 Ca 0.03 -1.42 -0.22 0.00 0.00 0.00 0.00 44.72 43.11 2i8u s GLY 35 CO 0.01 -1.39 0.75 1.25 0.00 0.00 0.00 173.10 173.72 2i8u s LYS 36 N -1.98 3.33 0.20 2.90 2.20 -0.38 -0.75 119.74 125.26 2i8u s LYS 36 Ca 0.15 -0.29 -0.31 0.00 -0.36 0.00 0.00 55.97 55.16 2i8u s LYS 36 Cb -0.10 -3.98 -0.10 0.00 -1.51 0.00 0.00 37.83 32.15 2i8u s LYS 36 CO 0.06 -1.15 1.45 1.03 -0.36 0.00 0.00 175.35 176.39 2i8u s ARG 37 N 3.18 4.27 0.00 4.03 0.52 -0.25 -1.71 118.95 128.99 2i8u s ARG 37 Ca 0.26 2.26 0.22 0.00 -0.52 0.00 0.00 55.73 57.95 2i8u s ARG 37 Cb -0.13 -3.15 -0.20 0.00 0.52 0.00 0.00 34.95 31.98 2i8u s ARG 37 CO 0.20 -0.46 0.78 0.25 0.02 0.00 0.00 175.30 176.09 2i8u n THR 38 N 3.05 0.04 -4.14 0.02 -2.24 -0.44 -0.43 114.28 110.14 2i8u n THR 38 Ca 0.09 -0.24 -0.25 0.00 -2.27 0.00 0.00 64.05 61.38 2i8u n THR 38 Cb 0.40 0.44 -0.06 0.00 -2.10 0.00 0.00 70.33 69.01 2i8u n THR 38 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 2i8u s ASN 39 N -3.79 5.24 0.49 3.42 0.01 -1.26 -4.84 114.94 114.21 2i8u s ASN 39 Ca 0.01 -0.28 -0.16 0.00 -0.71 0.00 0.00 52.86 51.71 2i8u s ASN 39 Cb 0.15 -1.27 -0.08 0.00 0.41 0.00 0.00 41.25 40.46 2i8u s ASN 39 CO 0.87 0.03 0.95 -0.13 -1.51 0.00 0.00 177.10 177.32 2i8u s ARG 40 N -3.35 3.96 0.92 -0.60 0.52 -1.26 -3.12 118.95 116.02 2i8u s ARG 40 Ca 0.31 0.92 -0.15 0.00 -0.52 0.00 0.00 55.73 56.29 2i8u s ARG 40 Cb -0.09 -2.17 0.17 0.00 0.52 0.00 0.00 34.95 33.38 2i8u s ARG 40 CO 0.22 -0.21 1.28 -1.25 0.02 0.00 0.00 175.30 175.36 2i8u s PRO 41 N -3.92 1.01 -1.55 3.54 0.04 -1.26 -3.87 135.00 128.98 2i8u s PRO 41 Ca 0.58 -0.29 -0.03 0.00 0.04 0.00 0.00 61.00 61.31 2i8u s PRO 41 Cb -0.10 -1.88 0.01 0.00 0.04 0.00 0.00 34.50 32.57 2i8u s PRO 41 CO 0.29 -2.18 0.26 0.00 0.04 0.00 0.00 177.00 175.41 2i8u n ALA 42 N -3.63 -0.81 -1.86 8.56 0.00 -1.26 -4.93 120.51 116.57 2i8u n ALA 42 Ca 0.13 0.19 -0.41 0.00 0.00 0.00 0.00 53.44 53.35 2i8u n ALA 42 Cb 0.60 -2.76 -0.02 0.00 0.00 0.00 0.00 19.45 17.27 2i8u n ALA 42 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.50 176.36 2i8u s GLN 43 N -5.37 4.25 0.00 0.00 0.74 -1.18 -2.57 119.66 115.53 2i8u s GLN 43 Ca 0.15 2.33 0.00 0.00 0.05 0.00 0.00 55.36 57.89 2i8u s GLN 43 Cb -0.07 -3.09 0.00 0.00 1.10 0.00 0.00 33.01 30.95 2i8u s GLN 43 CO 0.18 -0.43 0.00 0.41 -0.55 0.00 0.00 175.29 174.90 2i8u n GLY 44 N 2.08 1.58 3.90 2.59 0.00 0.43 -4.99 105.19 110.78 2i8u n GLY 44 Ca 0.06 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.78 2i8u n GLY 44 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2i8u s TYR 45 N -3.32 3.47 0.15 1.61 2.02 -1.06 -4.75 117.35 115.47 2i8u s TYR 45 Ca 0.00 0.55 -0.30 0.00 -0.37 0.00 0.00 57.07 56.95 2i8u s TYR 45 Cb 0.00 -2.00 -0.07 0.00 -0.40 0.00 0.00 41.96 39.49 2i8u s TYR 45 CO 0.00 0.41 1.11 -1.58 -1.57 0.00 0.00 175.55 173.92 2i8u s TRP 46 N -1.71 3.57 0.04 2.71 0.52 -0.02 -1.09 118.94 122.95 2i8u s TRP 46 Ca 0.41 1.55 -0.16 0.00 0.02 0.00 0.00 56.10 57.93 2i8u s TRP 46 Cb -0.12 -3.29 0.03 0.00 -1.15 0.00 0.00 33.47 28.94 2i8u s TRP 46 CO 0.25 -0.70 0.36 0.12 0.02 0.00 0.00 176.95 177.00 2i8u s PHE 47 N 0.03 -0.19 0.60 -1.98 5.36 0.07 -1.66 117.98 120.21 2i8u s PHE 47 Ca 0.51 0.12 -0.18 0.00 -0.96 0.00 0.00 56.93 56.42 2i8u s PHE 47 Cb -0.29 0.15 -0.03 0.00 -0.34 0.00 0.00 43.02 42.52 2i8u s PHE 47 CO 0.34 -0.53 1.14 0.14 -1.46 0.00 0.00 175.22 174.85 2i8u s VAL 48 N -2.40 3.02 0.49 3.12 -7.23 -1.26 -0.99 120.40 115.15 2i8u s VAL 48 Ca -0.06 0.57 -0.22 0.00 -1.81 0.00 0.00 61.98 60.46 2i8u s VAL 48 Cb -0.01 -3.16 -0.07 0.00 0.56 0.00 0.00 36.38 33.70 2i8u s VAL 48 CO -0.02 -0.20 1.17 -2.84 -0.31 0.00 0.00 175.10 172.90 2i8u s PRO 49 N -3.60 3.59 0.00 4.82 0.02 -1.26 -4.85 135.00 133.72 2i8u s PRO 49 Ca 0.72 1.77 0.00 0.00 0.02 0.00 0.00 61.00 63.50 2i8u s PRO 49 Cb -0.24 -2.28 0.00 0.00 0.02 0.00 0.00 34.50 32.00 2i8u s PRO 49 CO 0.34 -0.69 0.00 0.41 -0.33 0.00 0.00 177.00 176.73 2i8u n GLY 50 N 0.40 0.70 3.78 0.52 0.00 -1.26 -0.66 105.19 108.66 2i8u n GLY 50 Ca 0.09 -0.92 -0.02 0.00 0.00 0.00 0.00 46.02 45.17 2i8u n GLY 50 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2i8u s GLY 51 N 0.00 -0.16 0.39 -0.02 0.00 -0.30 -4.98 107.32 102.26 2i8u s GLY 51 Ca 0.00 0.07 -0.12 0.00 0.00 0.00 0.00 44.72 44.67 2i8u s GLY 51 CO 0.00 0.79 0.77 1.09 0.00 0.00 0.00 173.10 175.75 2i8u s ARG 52 N -2.82 3.85 0.03 2.90 1.70 -1.26 -0.94 118.95 122.41 2i8u s ARG 52 Ca 0.16 0.55 -0.23 0.00 -0.47 0.00 0.00 55.73 55.74 2i8u s ARG 52 Cb -0.01 -2.39 -0.06 0.00 -0.57 0.00 0.00 34.95 31.93 2i8u s ARG 52 CO 0.02 0.00 0.68 0.08 -1.08 0.00 0.00 175.30 175.01 2i8u s VAL 53 N -2.28 4.78 0.48 4.99 1.01 0.10 -4.91 120.40 124.57 2i8u s VAL 53 Ca 0.52 1.45 -0.01 0.00 0.00 0.00 0.00 61.98 63.95 2i8u s VAL 53 Cb -0.10 -4.03 0.00 0.00 0.00 0.00 0.00 36.38 32.25 2i8u s VAL 53 CO 0.28 0.41 0.71 -1.10 0.00 0.00 0.00 175.10 175.40 2i8u s GLN 54 N -0.26 3.02 0.22 2.72 -0.21 -1.26 -4.70 119.66 119.18 2i8u s GLN 54 Ca 0.35 -0.42 -0.32 0.00 0.02 0.00 0.00 55.36 54.98 2i8u s GLN 54 Cb -0.20 -2.51 -0.12 0.00 1.00 0.00 0.00 33.01 31.18 2i8u s GLN 54 CO 0.21 -0.36 1.66 1.17 -2.12 0.00 0.00 175.29 175.84 2i8u n LYS 55 N -2.17 2.63 -1.50 2.91 3.00 -1.26 -2.03 118.16 119.72 2i8u n LYS 55 Ca 0.02 0.94 -0.17 0.00 -0.00 0.00 0.00 58.31 59.10 2i8u n LYS 55 Cb 0.58 -2.75 -0.07 0.00 0.00 0.00 0.00 35.03 32.78 2i8u n LYS 55 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 2i8u n ASP 56 N 3.38 -5.27 -4.70 3.14 8.00 -1.26 -4.68 116.55 115.16 2i8u n ASP 56 Ca 0.14 0.43 -0.36 0.00 0.71 0.00 0.00 54.79 55.71 2i8u n ASP 56 Cb 0.34 -4.29 -0.08 0.00 -0.02 0.00 0.00 41.12 37.07 2i8u n ASP 56 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 2i8u s GLU 57 N -3.45 4.18 0.67 -1.24 2.12 -0.86 -5.08 118.70 115.03 2i8u s GLU 57 Ca 0.00 -0.08 -0.14 0.00 0.36 0.00 0.00 54.97 55.11 2i8u s GLU 57 Cb 0.00 -3.47 0.00 0.00 0.26 0.00 0.00 34.13 30.93 2i8u s GLU 57 CO 0.00 0.18 1.08 0.95 -0.54 0.00 0.00 175.26 176.93 2i8u s THR 58 N 0.69 3.54 0.34 -1.70 -4.23 -1.26 -4.77 115.64 108.24 2i8u s THR 58 Ca 0.12 0.64 0.04 0.00 -1.18 0.00 0.00 61.69 61.30 2i8u s THR 58 Cb -0.13 -3.19 0.19 0.00 1.34 0.00 0.00 72.50 70.72 2i8u s THR 58 CO 0.03 -0.52 1.91 -0.07 -0.54 0.00 0.00 174.62 175.43 2i8u h LEU 59 N -0.21 0.56 -0.32 4.79 3.38 -1.98 0.63 115.31 122.16 2i8u h LEU 59 Ca -0.46 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.43 2i8u h LEU 59 Cb 1.23 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 41.82 2i8u h LEU 59 CO 0.55 0.55 0.18 -0.33 0.09 0.00 0.00 178.44 179.48 2i8u h GLU 60 N 0.60 0.45 -0.37 1.13 3.07 -2.00 -0.70 114.58 116.76 2i8u h GLU 60 Ca 0.14 -0.05 -0.16 0.00 -0.50 0.00 0.00 59.36 58.80 2i8u h GLU 60 Cb 0.21 -0.09 -0.01 0.00 -0.84 0.00 0.00 28.75 28.02 2i8u h GLU 60 CO -0.01 0.37 -0.38 0.00 -1.40 0.00 0.00 179.01 177.59 2i8u h ALA 61 N 1.05 0.62 -0.84 3.43 0.00 -1.81 -3.01 119.26 118.70 2i8u h ALA 61 Ca 0.11 -0.45 -0.02 0.00 0.00 0.00 0.00 54.91 54.55 2i8u h ALA 61 Cb 0.05 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.68 2i8u h ALA 61 CO -0.02 0.67 0.43 0.00 0.00 0.00 0.00 179.25 180.33 2i8u h ALA 62 N 0.83 1.17 -0.66 0.00 0.00 -0.67 -0.95 119.26 118.98 2i8u h ALA 62 Ca 0.06 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.82 2i8u h ALA 62 Cb 0.96 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 18.39 2i8u h ALA 62 CO 0.09 0.65 0.41 0.35 0.00 0.00 0.00 179.25 180.75 2i8u h PHE 63 N 1.19 0.85 -0.26 0.00 3.57 -1.05 0.14 116.94 121.38 2i8u h PHE 63 Ca 0.29 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.73 2i8u h PHE 63 Cb 0.08 -0.28 -0.01 0.00 2.79 0.00 0.00 35.95 38.53 2i8u h PHE 63 CO 0.01 0.56 -0.12 0.93 -2.23 0.00 0.00 178.31 177.46 2i8u h GLU 64 N 0.89 0.55 -0.51 1.11 5.08 -1.34 -1.05 114.58 119.32 2i8u h GLU 64 Ca 0.24 -0.24 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 2i8u h GLU 64 Cb -0.06 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.15 2i8u h GLU 64 CO -0.05 0.79 0.28 -0.09 -1.00 0.00 0.00 179.01 178.94 2i8u h ARG 65 N 0.28 0.71 -0.13 2.33 2.43 -0.92 -2.51 114.38 116.56 2i8u h ARG 65 Ca 0.06 -0.08 -0.21 0.00 -0.81 0.00 0.00 59.98 58.93 2i8u h ARG 65 Cb 0.63 -0.14 0.01 0.00 -0.42 0.00 0.00 29.97 30.04 2i8u h ARG 65 CO 0.04 0.55 -0.76 -0.07 -1.51 0.00 0.00 179.97 178.22 2i8u h LEU 66 N 0.67 0.81 -0.57 3.80 3.38 -0.71 -0.26 115.31 122.43 2i8u h LEU 66 Ca 0.18 -0.53 -0.03 0.00 0.09 0.00 0.00 57.88 57.59 2i8u h LEU 66 Cb 0.05 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.54 2i8u h LEU 66 CO -0.03 1.31 0.23 0.71 0.09 0.00 0.00 178.44 180.75 2i8u h THR 67 N 0.46 1.22 -0.29 0.22 1.35 -1.21 0.90 112.91 115.56 2i8u h THR 67 Ca -0.05 -0.69 -0.01 0.00 -0.55 0.00 0.00 66.41 65.12 2i8u h THR 67 Cb 1.38 0.62 -0.01 0.00 -1.73 0.00 0.00 68.15 68.40 2i8u h THR 67 CO 0.15 0.27 0.16 -0.03 -0.25 0.00 0.00 175.52 175.81 2i8u h MET 68 N 0.78 0.41 -0.29 4.72 1.85 -1.32 0.13 114.93 121.20 2i8u h MET 68 Ca 0.19 -0.05 -0.11 0.00 -0.61 0.00 0.00 59.70 59.12 2i8u h MET 68 Cb 0.19 -0.08 -0.01 0.00 0.43 0.00 0.00 31.60 32.13 2i8u h MET 68 CO -0.02 0.36 -0.29 0.00 -0.40 0.00 0.00 176.91 176.56 2i8u h ALA 69 N 1.03 0.95 0.10 0.39 0.00 -0.82 -0.61 119.26 120.29 2i8u h ALA 69 Ca 0.10 -0.39 -0.32 0.00 0.00 0.00 0.00 54.91 54.30 2i8u h ALA 69 Cb 0.07 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 2i8u h ALA 69 CO -0.02 0.61 -1.73 0.93 0.00 0.00 0.00 179.25 179.05 2i8u h GLU 70 N 0.52 0.22 0.00 0.00 4.39 -0.77 -3.41 114.58 115.53 2i8u h GLU 70 Ca 0.06 -0.37 0.00 0.00 0.34 0.00 0.00 59.36 59.40 2i8u h GLU 70 Cb 0.77 0.14 0.00 0.00 -0.10 0.00 0.00 28.75 29.56 2i8u h GLU 70 CO 0.06 1.04 -0.44 1.28 -1.16 0.00 0.00 179.01 179.79 2i8u n LEU 71 N -3.39 0.25 -0.18 1.33 4.77 0.03 -4.43 117.00 115.38 2i8u n LEU 71 Ca -0.22 -0.43 -0.02 0.00 -0.03 0.00 0.00 56.01 55.31 2i8u n LEU 71 Cb 1.05 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 42.13 2i8u n LEU 71 CO 0.47 0.06 -0.02 0.61 -1.33 0.00 0.00 177.39 177.18 2i8u n GLY 72 N 1.29 0.55 2.66 -0.72 0.00 -0.24 -1.42 105.19 107.32 2i8u n GLY 72 Ca 0.01 -0.33 -0.21 0.00 0.00 0.00 0.00 46.02 45.49 2i8u n GLY 72 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2i8u s LEU 73 N -0.53 0.17 -0.12 0.99 2.96 -1.23 -4.21 118.68 116.71 2i8u s LEU 73 Ca 0.00 -0.03 -0.29 0.00 -0.22 0.00 0.00 54.13 53.59 2i8u s LEU 73 Cb 0.00 -0.15 -0.01 0.00 0.50 0.00 0.00 46.19 46.53 2i8u s LEU 73 CO 0.00 -0.27 0.97 -0.60 -1.32 0.00 0.00 176.35 175.13 2i8u s ARG 74 N 2.17 4.39 0.07 1.98 3.52 -1.26 -2.93 118.95 126.89 2i8u s ARG 74 Ca 0.04 1.31 0.08 0.00 -0.13 0.00 0.00 55.73 57.04 2i8u s ARG 74 Cb -0.13 -3.55 -0.03 0.00 -1.56 0.00 0.00 34.95 29.68 2i8u s ARG 74 CO -0.04 -0.33 -0.22 -0.51 -0.81 0.00 0.00 175.30 173.39 2i8u s LEU 75 N 2.10 2.23 0.49 -0.88 1.43 -1.26 -4.95 118.68 117.83 2i8u s LEU 75 Ca 0.46 -0.60 -0.16 0.00 -1.03 0.00 0.00 54.13 52.80 2i8u s LEU 75 Cb -0.18 -0.97 -0.08 0.00 0.03 0.00 0.00 46.19 44.99 2i8u s LEU 75 CO 0.16 0.13 0.95 -2.16 0.23 0.00 0.00 176.35 175.66 2i8u s PRO 76 N -1.52 3.95 0.59 1.29 0.04 -1.26 -3.83 135.00 134.25 2i8u s PRO 76 Ca 0.08 0.90 0.30 0.00 0.04 0.00 0.00 61.00 62.31 2i8u s PRO 76 Cb -0.09 -2.18 1.81 0.00 0.04 0.00 0.00 34.50 34.07 2i8u s PRO 76 CO 0.03 -0.21 2.24 0.97 0.04 0.00 0.00 177.00 180.07 2i8u h ILE 77 N 1.04 0.52 0.00 0.56 2.10 -1.92 -0.54 117.51 119.27 2i8u h ILE 77 Ca -0.47 -0.05 0.00 0.00 1.08 0.00 0.00 64.86 65.42 2i8u h ILE 77 Cb 1.18 1.03 0.00 0.00 -1.09 0.00 0.00 36.82 37.95 2i8u h ILE 77 CO 0.62 0.01 0.00 0.71 -1.08 0.00 0.00 178.15 178.41 2i8u h THR 78 N 0.00 0.00 0.00 2.19 1.35 -1.97 -1.15 112.91 113.32 2i8u h THR 78 Ca -0.00 -0.11 0.00 0.00 -0.55 0.00 0.00 66.41 65.75 2i8u h THR 78 Cb 0.03 1.10 0.00 0.00 -1.73 0.00 0.00 68.15 67.55 2i8u h THR 78 CO 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 175.52 175.27 2i8u h ALA 79 N 2.00 1.00 -2.66 6.62 0.00 -1.47 -3.46 119.26 121.29 2i8u h ALA 79 Ca 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 54.91 54.32 2i8u h ALA 79 Cb 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.85 2i8u h ALA 79 CO 0.00 0.00 -0.21 0.20 0.00 0.00 0.00 179.25 179.24 2i8u s GLY 80 N -3.95 2.41 -0.29 0.00 0.00 -0.44 -4.68 107.32 100.37 2i8u s GLY 80 Ca 0.06 -0.28 -0.16 0.00 0.00 0.00 0.00 44.72 44.34 2i8u s GLY 80 CO 0.58 0.00 0.41 1.62 0.00 0.00 0.00 173.10 175.72 2i8u s GLN 81 N -1.61 3.91 0.21 2.90 0.74 0.30 -4.88 119.66 121.24 2i8u s GLN 81 Ca 0.30 0.00 -0.32 0.00 0.05 0.00 0.00 55.36 55.39 2i8u s GLN 81 Cb -0.15 -3.69 -0.13 0.00 1.10 0.00 0.00 33.01 30.14 2i8u s GLN 81 CO 0.16 -0.37 1.60 0.34 -0.55 0.00 0.00 175.29 176.47 2i8u n PHE 82 N 5.43 2.50 -1.86 1.67 7.35 -1.26 -0.92 117.46 130.37 2i8u n PHE 82 Ca -0.07 0.22 0.05 0.00 -0.76 0.00 0.00 57.45 56.89 2i8u n PHE 82 Cb 0.50 -2.58 0.15 0.00 0.35 0.00 0.00 39.48 37.90 2i8u n PHE 82 CO 0.00 0.00 0.00 0.98 -0.76 0.00 0.00 176.76 176.98 2i8u n TYR 83 N 3.15 0.00 0.00 -5.13 9.36 0.91 -4.87 117.16 120.59 2i8u n TYR 83 Ca 0.14 -1.19 0.00 0.00 3.32 0.00 0.00 57.90 60.18 2i8u n TYR 83 Cb 0.32 -0.22 0.00 0.00 -0.63 0.00 0.00 39.34 38.82 2i8u n TYR 83 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 2i8u n GLY 84 N -0.64 0.60 3.58 2.98 0.00 -1.26 -4.50 105.19 105.95 2i8u n GLY 84 Ca 0.15 -1.87 -0.34 0.00 0.00 0.00 0.00 46.02 43.96 2i8u n GLY 84 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2i8u s VAL 85 N -2.12 4.38 0.28 1.61 1.01 -1.26 -1.31 120.40 122.99 2i8u s VAL 85 Ca 0.00 -0.19 0.03 0.00 0.00 0.00 0.00 61.98 61.83 2i8u s VAL 85 Cb 0.00 -2.94 -0.06 0.00 0.00 0.00 0.00 36.38 33.38 2i8u s VAL 85 CO 0.00 0.48 0.04 0.26 0.00 0.00 0.00 175.10 175.88 2i8u s TRP 86 N 0.29 1.77 -0.04 5.22 0.52 0.18 -4.97 118.94 121.92 2i8u s TRP 86 Ca 0.00 -0.97 0.00 0.00 0.02 0.00 0.00 56.10 55.16 2i8u s TRP 86 Cb -0.13 -1.09 0.03 0.00 -1.15 0.00 0.00 33.47 31.12 2i8u s TRP 86 CO 0.01 -0.05 -0.01 1.14 0.02 0.00 0.00 176.95 178.07 2i8u s GLN 87 N -3.90 0.40 -0.14 4.98 -2.07 -1.26 -0.45 119.66 117.23 2i8u s GLN 87 Ca 0.34 0.06 0.03 0.00 -1.82 0.00 0.00 55.36 53.96 2i8u s GLN 87 Cb 0.07 -0.58 0.01 0.00 -1.09 0.00 0.00 33.01 31.42 2i8u s GLN 87 CO 0.13 -0.14 -0.22 -1.01 -1.32 0.00 0.00 175.29 172.72 2i8u s HIS 88 N 1.11 2.66 -0.11 9.60 3.76 -0.34 -5.00 115.29 126.98 2i8u s HIS 88 Ca -0.08 -1.34 0.04 0.00 -0.15 0.00 0.00 55.06 53.52 2i8u s HIS 88 Cb -0.14 -1.81 0.00 0.00 1.11 0.00 0.00 32.58 31.75 2i8u s HIS 88 CO -0.02 -0.61 -0.23 -0.06 -0.85 0.00 0.00 174.74 172.97 2i8u s PHE 89 N 0.80 2.59 0.04 1.40 0.08 -1.26 -0.75 117.98 120.88 2i8u s PHE 89 Ca -0.07 -1.11 0.05 0.00 0.12 0.00 0.00 56.93 55.92 2i8u s PHE 89 Cb -0.16 -1.74 -0.02 0.00 -0.57 0.00 0.00 43.02 40.54 2i8u s PHE 89 CO -0.02 -0.46 -0.15 0.71 -0.10 0.00 0.00 175.22 175.20 2i8u s TYR 90 N 0.45 1.34 -0.97 0.36 2.02 -0.21 -5.01 117.35 115.32 2i8u s TYR 90 Ca -0.16 -0.36 0.27 0.00 -0.37 0.00 0.00 57.07 56.45 2i8u s TYR 90 Cb -0.17 -0.79 1.13 0.00 -0.40 0.00 0.00 41.96 41.73 2i8u s TYR 90 CO 0.06 0.05 1.86 -0.25 -1.57 0.00 0.00 175.55 175.71 2i8u n ASP 91 N 1.89 0.07 -2.79 2.29 8.00 -1.26 -1.32 116.55 123.44 2i8u n ASP 91 Ca -0.18 0.51 -0.11 0.00 0.71 0.00 0.00 54.79 55.72 2i8u n ASP 91 Cb 0.54 -0.53 -0.02 0.00 -0.02 0.00 0.00 41.12 41.09 2i8u n ASP 91 CO 0.00 0.00 0.00 -0.90 -0.39 0.00 0.00 177.20 175.91 2i8u n ASP 92 N -1.57 2.18 -3.68 -2.24 5.75 -1.25 -4.03 116.55 111.70 2i8u n ASP 92 Ca 0.06 -1.76 -0.11 0.00 -0.01 0.00 0.00 54.79 52.98 2i8u n ASP 92 Cb 0.33 0.17 -0.04 0.00 -1.03 0.00 0.00 41.12 40.55 2i8u n ASP 92 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 2i8u s ASN 93 N -1.94 0.21 0.40 -1.12 4.22 -0.25 -2.46 114.94 114.01 2i8u s ASN 93 Ca 0.02 -1.12 0.21 0.00 -2.14 0.00 0.00 52.86 49.82 2i8u s ASN 93 Cb 0.00 0.63 1.17 0.00 1.28 0.00 0.00 41.25 44.33 2i8u s ASN 93 CO 0.01 -1.23 1.74 2.19 -2.04 0.00 0.00 177.10 177.77 2i8u h PHE 94 N 2.20 0.64 -0.00 1.54 -5.15 -1.94 -1.61 116.94 112.62 2i8u h PHE 94 Ca -0.27 0.02 0.00 0.00 -0.20 0.00 0.00 57.97 57.52 2i8u h PHE 94 Cb 1.25 -0.18 0.00 0.00 0.22 0.00 0.00 35.95 37.24 2i8u h PHE 94 CO 0.80 -0.00 -0.57 -1.13 -2.00 0.00 0.00 178.31 175.41 2i8u n SER 95 N -4.65 0.88 0.00 -0.68 3.41 -1.26 -4.63 113.62 106.69 2i8u n SER 95 Ca 0.28 -0.69 0.00 0.00 -0.26 0.00 0.00 58.87 58.20 2i8u n SER 95 Cb 0.99 0.43 0.00 0.00 -0.26 0.00 0.00 64.21 65.37 2i8u n SER 95 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2i8u n GLY 96 N 1.46 0.08 0.67 5.00 0.00 -0.60 -4.96 105.19 106.83 2i8u n GLY 96 Ca 0.07 -1.13 0.07 0.00 0.00 0.00 0.00 46.02 45.04 2i8u n GLY 96 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2i8u n THR 97 N 7.99 1.84 0.46 2.61 -2.24 -1.26 -1.09 114.28 122.59 2i8u n THR 97 Ca 0.00 -1.66 0.13 0.00 -2.27 0.00 0.00 64.05 60.25 2i8u n THR 97 Cb 0.00 -0.02 0.32 0.00 -2.10 0.00 0.00 70.33 68.53 2i8u n THR 97 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 2i8u h ASP 98 N 1.52 0.00 -5.00 3.42 3.32 -1.93 -3.47 116.42 114.29 2i8u h ASP 98 Ca 0.00 0.00 0.03 0.00 0.02 0.00 0.00 57.03 57.08 2i8u h ASP 98 Cb 1.15 0.00 -0.09 0.00 0.22 0.00 0.00 39.33 40.61 2i8u h ASP 98 CO 0.13 0.00 0.25 0.72 -1.72 0.00 0.00 179.24 178.61 2i8u s PHE 99 N -3.16 -0.37 0.58 4.55 -0.12 -1.26 -5.12 117.98 113.08 2i8u s PHE 99 Ca 0.09 0.06 -0.06 0.00 -0.05 0.00 0.00 56.93 56.98 2i8u s PHE 99 Cb 0.09 0.62 0.01 0.00 -0.63 0.00 0.00 43.02 43.11 2i8u s PHE 99 CO 0.62 -0.98 0.89 0.95 -0.05 0.00 0.00 175.22 176.65 2i8u s THR 100 N -3.76 3.70 -0.01 -4.49 -4.23 -1.26 -3.38 115.64 102.21 2i8u s THR 100 Ca 0.06 -0.00 0.08 0.00 -1.18 0.00 0.00 61.69 60.64 2i8u s THR 100 Cb -0.03 -3.46 -0.02 0.00 1.34 0.00 0.00 72.50 70.33 2i8u s THR 100 CO -0.04 -0.47 -0.25 -0.89 -0.54 0.00 0.00 174.62 172.42 2i8u s THR 101 N -2.97 1.97 -0.08 3.99 2.01 -0.43 -4.54 115.64 115.59 2i8u s THR 101 Ca 0.54 -1.09 -0.00 0.00 0.31 0.00 0.00 61.69 61.44 2i8u s THR 101 Cb -0.11 -1.64 0.02 0.00 0.01 0.00 0.00 72.50 70.79 2i8u s THR 101 CO 0.45 0.53 -0.05 -2.28 -0.69 0.00 0.00 174.62 172.59 2i8u s HIS 102 N -0.61 1.05 -0.05 4.92 5.04 -1.26 -1.05 115.29 123.33 2i8u s HIS 102 Ca 0.10 -0.41 0.05 0.00 -1.54 0.00 0.00 55.06 53.26 2i8u s HIS 102 Cb -0.10 -0.95 -0.02 0.00 0.04 0.00 0.00 32.58 31.56 2i8u s HIS 102 CO -0.01 -0.35 -0.21 0.71 -2.34 0.00 0.00 174.74 172.54 2i8u s TYR 103 N 1.50 2.53 -0.24 3.88 2.02 0.07 -0.23 117.35 126.87 2i8u s TYR 103 Ca -0.01 -0.43 -0.09 0.00 -0.37 0.00 0.00 57.07 56.17 2i8u s TYR 103 Cb -0.13 -1.60 -0.04 0.00 -0.40 0.00 0.00 41.96 39.79 2i8u s TYR 103 CO -0.04 -0.02 0.12 0.08 -1.57 0.00 0.00 175.55 174.12 2i8u s VAL 104 N -0.46 4.87 -0.09 0.71 1.01 0.12 -1.19 120.40 125.36 2i8u s VAL 104 Ca 0.05 0.01 0.03 0.00 0.00 0.00 0.00 61.98 62.08 2i8u s VAL 104 Cb -0.12 -3.27 -0.01 0.00 0.00 0.00 0.00 36.38 32.98 2i8u s VAL 104 CO 0.01 0.34 -0.19 -0.69 0.00 0.00 0.00 175.10 174.57 2i8u s VAL 105 N 1.32 2.52 -0.32 2.92 1.01 0.41 -1.23 120.40 127.03 2i8u s VAL 105 Ca 0.06 -0.87 -0.10 0.00 0.00 0.00 0.00 61.98 61.07 2i8u s VAL 105 Cb -0.15 -1.99 0.00 0.00 0.00 0.00 0.00 36.38 34.24 2i8u s VAL 105 CO 0.05 0.56 0.16 -0.76 0.00 0.00 0.00 175.10 175.11 2i8u s LEU 106 N 0.05 4.23 0.24 3.92 1.43 0.33 -0.64 118.68 128.23 2i8u s LEU 106 Ca -0.08 -0.64 -0.23 0.00 -1.03 0.00 0.00 54.13 52.16 2i8u s LEU 106 Cb -0.15 -2.00 -0.09 0.00 0.03 0.00 0.00 46.19 43.98 2i8u s LEU 106 CO 0.05 -0.24 0.79 -0.83 0.23 0.00 0.00 176.35 176.36 2i8u s GLY 107 N 1.59 2.73 -0.02 -3.19 0.00 -0.43 -1.58 107.32 106.42 2i8u s GLY 107 Ca 0.04 0.30 0.01 0.00 0.00 0.00 0.00 44.72 45.07 2i8u s GLY 107 CO 0.06 0.71 -0.01 -1.36 0.00 0.00 0.00 173.10 172.50 2i8u s PHE 108 N -1.47 0.35 -0.07 1.90 0.08 -0.04 -0.06 117.98 118.67 2i8u s PHE 108 Ca 0.43 -0.03 0.01 0.00 0.12 0.00 0.00 56.93 57.47 2i8u s PHE 108 Cb -0.18 -0.38 -0.03 0.00 -0.57 0.00 0.00 43.02 41.86 2i8u s PHE 108 CO 0.23 -0.11 -0.09 0.50 -0.10 0.00 0.00 175.22 175.65 2i8u s ARG 109 N 0.76 2.76 0.01 0.44 3.52 -0.10 -0.69 118.95 125.65 2i8u s ARG 109 Ca -0.08 -0.60 -0.28 0.00 -0.13 0.00 0.00 55.73 54.65 2i8u s ARG 109 Cb -0.11 -2.55 0.08 0.00 -1.56 0.00 0.00 34.95 30.81 2i8u s ARG 109 CO -0.01 0.61 0.73 -0.59 -0.81 0.00 0.00 175.30 175.22 2i8u s PHE 110 N -0.66 -0.53 -0.09 5.12 -0.12 -0.58 -0.54 117.98 120.58 2i8u s PHE 110 Ca 0.10 0.66 -0.06 0.00 -0.05 0.00 0.00 56.93 57.58 2i8u s PHE 110 Cb -0.11 0.48 -0.04 0.00 -0.63 0.00 0.00 43.02 42.72 2i8u s PHE 110 CO 0.01 -0.64 0.13 0.50 -0.05 0.00 0.00 175.22 175.17 2i8u s ARG 111 N -2.32 3.39 0.32 1.99 3.52 -1.26 -1.15 118.95 123.44 2i8u s ARG 111 Ca -0.03 -0.20 0.03 0.00 -0.13 0.00 0.00 55.73 55.40 2i8u s ARG 111 Cb -0.01 -3.13 -0.06 0.00 -1.56 0.00 0.00 34.95 30.20 2i8u s ARG 111 CO -0.02 0.75 0.08 0.14 -0.81 0.00 0.00 175.30 175.44 2i8u s VAL 112 N -1.07 0.98 -0.30 7.11 -7.23 0.17 -4.92 120.40 115.14 2i8u s VAL 112 Ca 0.17 -2.00 -0.12 0.00 -1.81 0.00 0.00 61.98 58.22 2i8u s VAL 112 Cb -0.12 -2.71 -0.04 0.00 0.56 0.00 0.00 36.38 34.08 2i8u s VAL 112 CO 0.07 0.00 0.24 0.00 -0.31 0.00 0.00 175.10 175.10 2i8u s ALA 113 N -3.39 3.53 0.34 1.32 0.00 -1.26 -3.79 121.76 118.50 2i8u s ALA 113 Ca 0.35 -1.14 0.11 0.00 0.00 0.00 0.00 51.96 51.28 2i8u s ALA 113 Cb 0.08 -2.59 0.90 0.00 0.00 0.00 0.00 23.12 21.51 2i8u s ALA 113 CO 0.15 -0.72 1.77 1.49 0.00 0.00 0.00 175.76 178.45 2i8u h GLU 114 N 8.39 0.57 0.00 0.00 4.81 -1.98 -0.57 114.58 125.80 2i8u h GLU 114 Ca -0.33 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 58.86 2i8u h GLU 114 Cb 1.17 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 30.43 2i8u h GLU 114 CO 0.60 0.38 0.00 1.49 -0.73 0.00 0.00 179.01 180.74 2i8u h GLU 115 N 0.59 0.00 -0.02 1.92 4.57 -2.05 -2.61 114.58 116.99 2i8u h GLU 115 Ca 0.59 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.77 2i8u h GLU 115 Cb 1.17 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.76 2i8u h GLU 115 CO -0.37 0.00 -0.22 0.39 -1.18 0.00 0.00 179.01 177.63 2i8u n GLU 116 N -2.82 1.45 -2.81 1.92 1.02 -0.22 -4.93 120.64 114.25 2i8u n GLU 116 Ca -0.01 -1.06 -0.28 0.00 -0.02 0.00 0.00 57.16 55.79 2i8u n GLU 116 Cb 0.14 -1.48 -0.01 0.00 -0.02 0.00 0.00 31.44 30.07 2i8u n GLU 116 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2i8u s LEU 117 N -2.28 3.74 -0.53 -4.62 1.43 -0.99 -4.77 118.68 110.66 2i8u s LEU 117 Ca 0.26 0.91 0.05 0.00 -1.03 0.00 0.00 54.13 54.32 2i8u s LEU 117 Cb 0.19 -3.83 0.17 0.00 0.03 0.00 0.00 46.19 42.76 2i8u s LEU 117 CO 0.45 -0.48 0.41 -0.11 0.23 0.00 0.00 176.35 176.85 2i8u n LEU 118 N -1.90 0.94 -4.66 1.79 7.94 -0.51 -5.02 117.00 115.59 2i8u n LEU 118 Ca 0.00 -4.72 -0.42 0.00 -1.11 0.00 0.00 56.01 49.76 2i8u n LEU 118 Cb 0.55 0.03 -0.03 0.00 0.53 0.00 0.00 43.42 44.50 2i8u n LEU 118 CO 0.51 1.83 1.42 -0.76 -1.11 0.00 0.00 177.39 179.29 2i8u s LEU 119 N -0.60 4.35 0.64 -1.96 1.43 -1.24 -3.48 118.68 117.82 2i8u s LEU 119 Ca 0.30 2.37 -0.11 0.00 -1.03 0.00 0.00 54.13 55.66 2i8u s LEU 119 Cb 0.01 -3.54 -0.03 0.00 0.03 0.00 0.00 46.19 42.67 2i8u s LEU 119 CO -0.18 -0.95 1.04 -2.16 0.23 0.00 0.00 176.35 174.33 2i8u s PRO 120 N 4.01 3.42 0.00 1.29 0.04 -1.26 -5.01 135.00 137.49 2i8u s PRO 120 Ca 0.77 0.71 0.14 0.00 0.04 0.00 0.00 61.00 62.66 2i8u s PRO 120 Cb -0.36 -2.06 0.30 0.00 0.04 0.00 0.00 34.50 32.41 2i8u s PRO 120 CO 0.33 -0.69 1.20 -0.40 0.04 0.00 0.00 177.00 177.48 2i8u n ASP 121 N -2.82 2.86 -0.10 6.66 5.68 -1.26 -4.55 116.55 123.02 2i8u n ASP 121 Ca 0.06 -1.86 -0.13 0.00 -0.50 0.00 0.00 54.79 52.37 2i8u n ASP 121 Cb 0.55 -0.19 -0.04 0.00 -1.14 0.00 0.00 41.12 40.30 2i8u n ASP 121 CO 0.00 0.00 0.00 1.05 -1.33 0.00 0.00 177.20 176.92 2i8u h GLU 122 N 2.78 0.70 -0.00 0.11 4.11 -1.96 -3.35 114.58 116.97 2i8u h GLU 122 Ca 0.00 -0.34 0.00 0.00 0.07 0.00 0.00 59.36 59.09 2i8u h GLU 122 Cb 0.74 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.98 2i8u h GLU 122 CO 0.00 0.94 -0.59 1.04 0.07 0.00 0.00 179.01 180.47 2i8u n GLN 123 N -4.30 2.67 -3.92 1.06 6.02 -1.26 -4.89 117.38 112.76 2i8u n GLN 123 Ca -0.03 -0.04 -0.13 0.00 -0.01 0.00 0.00 57.00 56.79 2i8u n GLN 123 Cb 0.43 -1.12 -0.14 0.00 1.02 0.00 0.00 30.24 30.44 2i8u n GLN 123 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 2i8u s HIS 124 N -2.20 0.08 -2.77 1.08 3.76 -1.26 -1.32 115.29 112.67 2i8u s HIS 124 Ca 0.05 -0.02 0.24 0.00 -0.15 0.00 0.00 55.06 55.18 2i8u s HIS 124 Cb 0.10 -0.05 0.33 0.00 1.11 0.00 0.00 32.58 34.07 2i8u s HIS 124 CO 0.52 -0.00 1.34 -0.40 -0.85 0.00 0.00 174.74 175.35 2i8u n ASP 125 N 3.03 3.10 -3.51 1.40 5.68 -0.69 -4.50 116.55 121.06 2i8u n ASP 125 Ca -0.12 -1.97 -0.10 0.00 -0.50 0.00 0.00 54.79 52.09 2i8u n ASP 125 Cb 0.60 -0.10 -0.03 0.00 -1.14 0.00 0.00 41.12 40.44 2i8u n ASP 125 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 2i8u s ASP 126 N -1.79 -0.43 0.01 -1.12 2.15 -1.26 -4.99 116.67 109.24 2i8u s ASP 126 Ca 0.33 0.17 0.01 0.00 0.43 0.00 0.00 52.55 53.49 2i8u s ASP 126 Cb 0.21 0.41 -0.01 0.00 -0.30 0.00 0.00 42.92 43.24 2i8u s ASP 126 CO 0.31 -0.61 -0.03 -0.31 -0.17 0.00 0.00 175.17 174.36 2i8u s TYR 127 N -2.55 0.28 0.03 -5.34 2.02 -1.26 -1.25 117.35 109.28 2i8u s TYR 127 Ca 0.01 -0.17 0.00 0.00 -0.37 0.00 0.00 57.07 56.55 2i8u s TYR 127 Cb -0.01 -0.18 -0.02 0.00 -0.40 0.00 0.00 41.96 41.35 2i8u s TYR 127 CO -0.05 -0.04 -0.04 1.03 -1.57 0.00 0.00 175.55 174.88 2i8u s ARG 128 N -0.44 0.40 -0.33 -0.62 0.52 -0.32 -5.01 118.95 113.17 2i8u s ARG 128 Ca -0.03 -0.74 -0.06 0.00 -0.52 0.00 0.00 55.73 54.38 2i8u s ARG 128 Cb -0.03 0.05 0.03 0.00 0.52 0.00 0.00 34.95 35.52 2i8u s ARG 128 CO -0.00 -0.04 0.09 -1.58 0.02 0.00 0.00 175.30 173.79 2i8u s TRP 129 N -1.86 3.23 0.13 -0.53 0.52 -1.26 -1.08 118.94 118.08 2i8u s TRP 129 Ca -0.11 -1.35 0.09 0.00 0.02 0.00 0.00 56.10 54.76 2i8u s TRP 129 Cb -0.07 -2.26 -0.04 0.00 -1.15 0.00 0.00 33.47 29.95 2i8u s TRP 129 CO -0.02 -0.70 -0.19 -0.51 0.02 0.00 0.00 176.95 175.55 2i8u s LEU 130 N 1.42 2.65 0.55 2.99 1.43 0.10 -4.74 118.68 123.07 2i8u s LEU 130 Ca -0.01 -0.61 -0.16 0.00 -1.03 0.00 0.00 54.13 52.32 2i8u s LEU 130 Cb -0.19 -1.48 -0.06 0.00 0.03 0.00 0.00 46.19 44.49 2i8u s LEU 130 CO 0.02 0.17 1.02 0.42 0.23 0.00 0.00 176.35 178.21 2i8u s THR 131 N -1.20 4.16 0.24 5.49 -4.23 -1.26 -0.38 115.64 118.45 2i8u s THR 131 Ca 0.18 1.05 -0.05 0.00 -1.18 0.00 0.00 61.69 61.69 2i8u s THR 131 Cb -0.10 -3.55 0.20 0.00 1.34 0.00 0.00 72.50 70.39 2i8u s THR 131 CO 0.10 -0.57 1.74 -0.65 -0.54 0.00 0.00 174.62 174.69 2i8u h PRO 132 N 0.75 0.44 -0.87 3.99 0.11 -1.97 -1.36 132.00 133.10 2i8u h PRO 132 Ca -0.47 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 65.61 2i8u h PRO 132 Cb 1.20 -0.10 -0.04 0.00 0.11 0.00 0.00 31.00 32.17 2i8u h PRO 132 CO 0.59 0.29 0.54 -0.44 -0.21 0.00 0.00 178.00 178.77 2i8u h ASP 133 N 0.46 1.04 -0.16 -2.05 3.32 -1.94 -1.49 116.42 115.59 2i8u h ASP 133 Ca 0.39 -0.06 -0.02 0.00 0.02 0.00 0.00 57.03 57.36 2i8u h ASP 133 Cb 0.57 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.85 2i8u h ASP 133 CO -0.38 0.79 0.00 0.00 -1.72 0.00 0.00 179.24 177.94 2i8u h ALA 134 N 1.29 0.21 -0.14 3.45 0.00 -1.77 -2.94 119.26 119.37 2i8u h ALA 134 Ca 0.31 -0.19 -0.11 0.00 0.00 0.00 0.00 54.91 54.93 2i8u h ALA 134 Cb -0.06 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 2i8u h ALA 134 CO -0.06 -0.09 -0.39 1.37 0.00 0.00 0.00 179.25 180.08 2i8u h LEU 135 N 0.02 0.31 -1.81 0.00 8.10 -1.15 -2.64 115.31 118.15 2i8u h LEU 135 Ca 0.04 -0.13 -0.03 0.00 0.11 0.00 0.00 57.88 57.88 2i8u h LEU 135 Cb 0.36 -0.09 -0.00 0.00 -0.44 0.00 0.00 40.66 40.49 2i8u h LEU 135 CO 0.01 0.67 -0.13 -0.07 -4.11 0.00 0.00 178.44 174.81 2i8u h LEU 136 N 0.25 0.00 -0.20 0.17 3.38 -1.26 -3.01 115.31 114.64 2i8u h LEU 136 Ca 0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.00 2i8u h LEU 136 Cb 0.80 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.55 2i8u h LEU 136 CO 0.06 0.13 -0.17 0.00 0.09 0.00 0.00 178.44 178.55 2i8u n ALA 137 N -2.26 2.87 -3.21 1.53 0.00 -1.00 -4.87 120.51 113.57 2i8u n ALA 137 Ca -0.01 -0.28 -0.35 0.00 0.00 0.00 0.00 53.44 52.80 2i8u n ALA 137 Cb 0.27 -1.29 -0.13 0.00 0.00 0.00 0.00 19.45 18.29 2i8u n ALA 137 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2i8u s SER 138 N -2.62 4.58 0.00 0.00 0.15 -1.14 -4.97 113.70 109.70 2i8u s SER 138 Ca 0.24 -0.27 0.18 0.00 0.70 0.00 0.00 55.95 56.80 2i8u s SER 138 Cb 0.19 -1.77 0.77 0.00 -1.71 0.00 0.00 66.02 63.50 2i8u s SER 138 CO 0.52 0.05 1.58 -1.84 1.20 0.00 0.00 173.24 174.75 2i8u n GLU 139 N 4.31 0.00 0.00 5.44 0.28 -1.26 -2.18 120.64 127.23 2i8u n GLU 139 Ca -0.18 0.19 0.14 0.00 -0.16 0.00 0.00 57.16 57.15 2i8u n GLU 139 Cb 0.52 -1.50 0.59 0.00 1.43 0.00 0.00 31.44 32.47 2i8u n GLU 139 CO 0.00 0.00 0.00 0.09 -0.16 0.00 0.00 177.13 177.06 2i8u n ASN 140 N -1.50 0.05 -4.66 -1.84 4.13 -1.26 -4.58 115.26 105.59 2i8u n ASN 140 Ca 0.04 0.40 -0.39 0.00 1.68 0.00 0.00 54.58 56.32 2i8u n ASN 140 Cb 0.21 -0.42 -0.07 0.00 -1.54 0.00 0.00 39.78 37.96 2i8u n ASN 140 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 2i8u s VAL 141 N -2.99 5.15 0.45 2.41 1.01 -0.93 -0.84 120.40 124.66 2i8u s VAL 141 Ca 0.14 0.82 -0.25 0.00 0.00 0.00 0.00 61.98 62.70 2i8u s VAL 141 Cb 0.19 -3.79 -0.08 0.00 0.00 0.00 0.00 36.38 32.70 2i8u s VAL 141 CO 0.54 0.20 1.39 -2.28 0.00 0.00 0.00 175.10 174.95 2i8u s HIS 142 N 1.57 2.52 0.37 5.22 2.46 -0.67 -4.73 115.29 122.04 2i8u s HIS 142 Ca 0.21 1.31 0.13 0.00 0.47 0.00 0.00 55.06 57.19 2i8u s HIS 142 Cb -0.15 -3.84 0.96 0.00 -0.13 0.00 0.00 32.58 29.42 2i8u s HIS 142 CO 0.09 -2.72 1.82 0.00 -2.47 0.00 0.00 174.74 171.46 2i8u h ALA 143 N 2.28 2.02 0.00 1.58 0.00 -1.92 0.13 119.26 123.35 2i8u h ALA 143 Ca -0.51 0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.45 2i8u h ALA 143 Cb 1.27 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.01 2i8u h ALA 143 CO 0.61 -0.35 0.00 -0.91 0.00 0.00 0.00 179.25 178.60 2i8u h ASN 144 N 0.54 0.00 0.15 0.00 2.35 -1.98 -2.07 115.58 114.57 2i8u h ASN 144 Ca 0.53 0.00 -0.36 0.00 -0.55 0.00 0.00 56.30 55.92 2i8u h ASN 144 Cb 1.11 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.44 2i8u h ASN 144 CO -0.26 0.00 -2.10 -1.20 -1.65 0.00 0.00 177.43 172.22 2i8u n SER 145 N -3.02 1.65 -0.21 5.81 7.64 -0.11 -4.41 113.62 120.96 2i8u n SER 145 Ca -0.00 0.14 0.02 0.00 1.01 0.00 0.00 58.87 60.04 2i8u n SER 145 Cb 0.24 -0.42 0.27 0.00 -1.01 0.00 0.00 64.21 63.29 2i8u n SER 145 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 2i8u h ARG 146 N 0.03 0.93 0.00 1.43 3.08 -0.84 -2.69 114.38 116.33 2i8u h ARG 146 Ca -0.45 -0.06 -0.00 0.00 0.07 0.00 0.00 59.98 59.54 2i8u h ARG 146 Cb 2.02 -0.21 -0.00 0.00 0.08 0.00 0.00 29.97 31.86 2i8u h ARG 146 CO 0.04 0.61 -0.01 -0.39 -1.07 0.00 0.00 179.97 179.15 2i8u h VAL 147 N 0.96 0.36 0.00 2.04 -1.51 -1.59 -1.18 116.25 115.33 2i8u h VAL 147 Ca 0.29 -0.07 0.00 0.00 -1.23 0.00 0.00 66.70 65.70 2i8u h VAL 147 Cb -0.01 1.05 0.00 0.00 -2.13 0.00 0.00 31.29 30.20 2i8u h VAL 147 CO -0.08 0.01 0.00 -1.22 -1.23 0.00 0.00 177.57 175.06 2i8u n TYR 148 N -3.58 0.76 0.19 5.19 4.01 -1.01 -5.15 117.16 117.56 2i8u n TYR 148 Ca -0.03 0.33 0.02 0.00 -0.16 0.00 0.00 57.90 58.06 2i8u n TYR 148 Cb 0.10 -1.03 0.02 0.00 -0.31 0.00 0.00 39.34 38.12 2i8u n TYR 148 CO 0.00 0.00 0.00 1.19 -0.46 0.00 0.00 176.86 177.59