#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mug s GLN 3 N 0.00 0.85 -0.08 3.44 -0.21 0.51 -4.98 119.66 119.19 3mug s GLN 3 Ca 0.00 -1.18 -0.02 0.00 0.02 0.00 0.00 55.36 54.18 3mug s GLN 3 Cb 0.00 -0.52 0.03 0.00 1.00 0.00 0.00 33.01 33.52 3mug s GLN 3 CO 0.00 0.08 0.04 -0.51 -2.12 0.00 0.00 175.29 172.78 3mug s LEU 4 N -2.50 0.41 -0.27 2.90 1.43 -1.26 -1.70 118.68 117.68 3mug s LEU 4 Ca 0.06 -0.13 0.01 0.00 -1.03 0.00 0.00 54.13 53.04 3mug s LEU 4 Cb -0.02 -0.30 0.05 0.00 0.03 0.00 0.00 46.19 45.95 3mug s LEU 4 CO -0.00 -0.24 -0.07 0.68 0.23 0.00 0.00 176.35 176.95 3mug s VAL 5 N 2.07 2.51 0.35 -1.59 -7.23 -0.15 -4.16 120.40 112.20 3mug s VAL 5 Ca 0.04 -1.51 -0.21 0.00 -1.81 0.00 0.00 61.98 58.49 3mug s VAL 5 Cb -0.13 -2.45 -0.10 0.00 0.56 0.00 0.00 36.38 34.26 3mug s VAL 5 CO -0.05 -0.05 0.87 -1.61 -0.31 0.00 0.00 175.10 173.96 3mug s GLU 6 N 1.17 4.28 0.24 4.82 8.01 -1.26 -1.36 118.70 134.60 3mug s GLU 6 Ca -0.07 1.05 -0.11 0.00 0.01 0.00 0.00 54.97 55.85 3mug s GLU 6 Cb -0.20 -2.50 -0.01 0.00 -4.31 0.00 0.00 34.13 27.11 3mug s GLU 6 CO -0.04 0.15 0.43 -1.54 0.01 0.00 0.00 175.26 174.28 3mug s SER 7 N -1.97 -0.06 0.00 -0.19 1.04 -0.46 -4.77 113.70 107.30 3mug s SER 7 Ca 0.54 -0.99 0.00 0.00 0.48 0.00 0.00 55.95 55.99 3mug s SER 7 Cb -0.13 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.55 3mug s SER 7 CO 0.18 -1.09 0.00 0.61 0.98 0.00 0.00 173.24 173.91 3mug n GLY 8 N -0.36 2.70 3.72 7.32 0.00 -1.26 -1.63 105.19 115.66 3mug n GLY 8 Ca -0.01 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.69 3mug n GLY 8 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3mug s GLY 9 N -2.53 1.79 0.00 -0.02 0.00 -1.26 -4.87 107.32 100.43 3mug s GLY 9 Ca 0.00 0.52 0.00 0.00 0.00 0.00 0.00 44.72 45.24 3mug s GLY 9 CO 0.00 0.91 0.00 0.61 0.00 0.00 0.00 173.10 174.62 3mug n GLY 10 N -0.28 -0.55 3.63 0.20 0.00 -0.02 -4.90 105.19 103.28 3mug n GLY 10 Ca 0.11 -1.21 -0.40 0.00 0.00 0.00 0.00 46.02 44.52 3mug n GLY 10 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3mug s VAL 11 N -2.98 5.04 0.07 1.61 1.01 -1.26 -0.50 120.40 123.39 3mug s VAL 11 Ca 0.00 1.02 0.06 0.00 0.00 0.00 0.00 61.98 63.06 3mug s VAL 11 Cb 0.00 -3.88 -0.03 0.00 0.00 0.00 0.00 36.38 32.47 3mug s VAL 11 CO 0.00 0.09 -0.16 0.68 0.00 0.00 0.00 175.10 175.70 3mug s VAL 12 N 2.20 1.30 0.17 2.92 -7.23 0.63 -4.96 120.40 115.43 3mug s VAL 12 Ca 0.24 -1.31 -0.27 0.00 -1.81 0.00 0.00 61.98 58.83 3mug s VAL 12 Cb -0.16 -1.21 -0.08 0.00 0.56 0.00 0.00 36.38 35.50 3mug s VAL 12 CO 0.09 -0.12 0.85 -1.10 -0.31 0.00 0.00 175.10 174.51 3mug s GLN 13 N -1.65 4.67 0.56 4.82 -0.21 -1.25 -0.76 119.66 125.83 3mug s GLN 13 Ca 0.01 1.29 -0.21 0.00 0.02 0.00 0.00 55.36 56.47 3mug s GLN 13 Cb -0.10 -3.29 -0.04 0.00 1.00 0.00 0.00 33.01 30.58 3mug s GLN 13 CO 0.03 0.49 1.28 -1.25 -2.12 0.00 0.00 175.29 173.71 3mug s PRO 14 N -0.92 3.13 0.00 2.91 0.04 -1.26 -2.87 135.00 136.02 3mug s PRO 14 Ca 0.39 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.46 3mug s PRO 14 Cb -0.24 -2.15 0.00 0.00 0.04 0.00 0.00 34.50 32.16 3mug s PRO 14 CO 0.28 -1.14 0.00 0.41 0.04 0.00 0.00 177.00 176.59 3mug n GLY 15 N 0.65 0.99 3.98 0.56 0.00 0.22 -4.86 105.19 106.73 3mug n GLY 15 Ca 0.11 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.92 3mug n GLY 15 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3mug s GLY 16 N -1.71 1.82 0.09 -0.02 0.00 -1.14 -4.12 107.32 102.26 3mug s GLY 16 Ca 0.00 -1.42 0.00 0.00 0.00 0.00 0.00 44.72 43.30 3mug s GLY 16 CO 0.00 -1.10 0.25 -0.56 0.00 0.00 0.00 173.10 171.69 3mug s SER 17 N -4.47 6.37 -0.18 1.64 0.01 -1.26 -0.46 113.70 115.34 3mug s SER 17 Ca 0.59 0.27 -0.11 0.00 1.31 0.00 0.00 55.95 58.01 3mug s SER 17 Cb -0.10 -1.96 0.06 0.00 0.21 0.00 0.00 66.02 64.23 3mug s SER 17 CO 0.39 0.12 0.45 -0.22 0.41 0.00 0.00 173.24 174.39 3mug s LEU 18 N -2.74 -0.11 -0.18 2.44 2.96 -0.62 -4.97 118.68 115.45 3mug s LEU 18 Ca 0.35 0.96 -0.03 0.00 -0.22 0.00 0.00 54.13 55.20 3mug s LEU 18 Cb -0.12 1.49 -0.01 0.00 0.50 0.00 0.00 46.19 48.04 3mug s LEU 18 CO 0.28 -0.19 -0.07 -0.60 -1.32 0.00 0.00 176.35 174.45 3mug s ARG 19 N 1.20 3.44 -0.12 1.98 3.52 -1.26 0.19 118.95 127.90 3mug s ARG 19 Ca -0.08 -0.62 -0.05 0.00 -0.13 0.00 0.00 55.73 54.85 3mug s ARG 19 Cb -0.07 -2.88 -0.04 0.00 -1.56 0.00 0.00 34.95 30.40 3mug s ARG 19 CO -0.11 0.00 0.05 -0.51 -0.81 0.00 0.00 175.30 173.92 3mug s LEU 20 N 0.95 3.83 0.24 -0.88 1.43 0.54 -4.65 118.68 120.14 3mug s LEU 20 Ca -0.01 0.20 0.11 0.00 -1.03 0.00 0.00 54.13 53.40 3mug s LEU 20 Cb -0.15 -1.92 -0.05 0.00 0.03 0.00 0.00 46.19 44.11 3mug s LEU 20 CO 0.00 0.32 -0.18 -0.44 0.23 0.00 0.00 176.35 176.29 3mug s SER 21 N -0.52 3.72 -0.21 2.29 0.01 -0.65 -1.09 113.70 117.25 3mug s SER 21 Ca 0.10 -0.90 -0.04 0.00 1.31 0.00 0.00 55.95 56.43 3mug s SER 21 Cb -0.12 -0.39 0.11 0.00 0.21 0.00 0.00 66.02 65.82 3mug s SER 21 CO 0.02 0.06 0.33 0.00 0.41 0.00 0.00 173.24 174.06 3mug s LEU 23 N 2.48 4.13 0.02 0.00 2.96 -0.46 -0.66 118.68 127.14 3mug s LEU 23 Ca 0.07 0.47 -0.06 0.00 -0.22 0.00 0.00 54.13 54.40 3mug s LEU 23 Cb -0.14 -2.51 -0.05 0.00 0.50 0.00 0.00 46.19 43.99 3mug s LEU 23 CO -0.13 -0.11 0.26 0.00 -1.32 0.00 0.00 176.35 175.05 3mug s ALA 24 N 1.52 3.86 0.04 5.97 0.00 0.09 -0.98 121.76 132.27 3mug s ALA 24 Ca 0.18 -0.61 -0.13 0.00 0.00 0.00 0.00 51.96 51.41 3mug s ALA 24 Cb -0.15 -2.04 0.02 0.00 0.00 0.00 0.00 23.12 20.95 3mug s ALA 24 CO 0.08 0.67 0.28 -1.54 0.00 0.00 0.00 175.76 175.25 3mug s SER 25 N -1.80 -0.09 0.00 0.00 1.04 -0.69 -4.88 113.70 107.28 3mug s SER 25 Ca 0.29 -0.21 0.00 0.00 0.48 0.00 0.00 55.95 56.51 3mug s SER 25 Cb -0.13 0.34 0.00 0.00 0.10 0.00 0.00 66.02 66.33 3mug s SER 25 CO 0.17 -0.58 0.00 0.61 0.98 0.00 0.00 173.24 174.42 3mug n GLY 26 N 0.67 0.58 3.43 7.32 0.00 -1.26 -0.37 105.19 115.57 3mug n GLY 26 Ca -0.19 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.72 3mug n GLY 26 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3mug s PHE 27 N -2.01 -0.34 -1.05 1.61 -0.71 -1.26 -4.30 117.98 109.91 3mug s PHE 27 Ca 0.00 0.05 -0.21 0.00 -1.04 0.00 0.00 56.93 55.74 3mug s PHE 27 Cb 0.00 0.45 0.08 0.00 -1.21 0.00 0.00 43.02 42.33 3mug s PHE 27 CO 0.00 -0.84 1.42 -0.08 -1.34 0.00 0.00 175.22 174.38 3mug s THR 28 N -3.80 4.19 0.27 -4.49 -1.32 -1.26 -4.90 115.64 104.33 3mug s THR 28 Ca 0.04 -1.23 -0.09 0.00 -1.21 0.00 0.00 61.69 59.20 3mug s THR 28 Cb -0.00 -5.01 0.44 0.00 -1.51 0.00 0.00 72.50 66.41 3mug s THR 28 CO -0.10 -1.84 1.56 0.15 -2.21 0.00 0.00 174.62 172.18 3mug h PHE 29 N 9.09 -0.58 0.00 9.09 3.57 -1.95 -1.96 116.94 134.21 3mug h PHE 29 Ca 0.24 0.09 0.00 0.00 3.53 0.00 0.00 57.97 61.83 3mug h PHE 29 Cb 0.98 0.41 0.00 0.00 2.79 0.00 0.00 35.95 40.13 3mug h PHE 29 CO 1.27 -0.43 0.00 1.12 -2.23 0.00 0.00 178.31 178.04 3mug h HIS 30 N -0.00 0.00 0.00 0.41 2.07 -1.86 -2.83 115.15 112.94 3mug h HIS 30 Ca 0.47 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.99 3mug h HIS 30 Cb 0.72 0.00 0.00 0.00 2.57 0.00 0.00 27.41 30.70 3mug h HIS 30 CO -0.78 0.00 -0.00 1.63 -3.07 0.00 0.00 177.93 175.71 3mug n LYS 31 N -2.70 0.07 -4.70 5.12 4.76 -0.73 -4.37 118.16 115.61 3mug n LYS 31 Ca -0.01 0.06 -0.30 0.00 -2.87 0.00 0.00 58.31 55.20 3mug n LYS 31 Cb 0.15 -1.59 -0.14 0.00 -1.84 0.00 0.00 35.03 31.62 3mug n LYS 31 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 3mug s TYR 32 N -3.03 2.35 0.55 2.13 2.02 -1.07 -4.85 117.35 115.45 3mug s TYR 32 Ca 0.13 -0.38 -0.18 0.00 -0.37 0.00 0.00 57.07 56.27 3mug s TYR 32 Cb 0.17 -1.35 -0.06 0.00 -0.40 0.00 0.00 41.96 40.32 3mug s TYR 32 CO 0.55 0.22 1.06 0.20 -1.57 0.00 0.00 175.55 176.00 3mug s GLY 33 N -1.56 2.32 0.01 0.71 0.00 -1.26 -3.88 107.32 103.66 3mug s GLY 33 Ca 0.13 0.51 0.03 0.00 0.00 0.00 0.00 44.72 45.39 3mug s GLY 33 CO 0.04 0.83 -0.09 1.06 0.00 0.00 0.00 173.10 174.94 3mug s MET 34 N -3.69 0.65 0.34 2.90 1.00 -0.55 -0.99 119.30 118.97 3mug s MET 34 Ca 0.66 -0.48 0.10 0.00 0.00 0.00 0.00 55.69 55.96 3mug s MET 34 Cb -0.17 -0.59 -0.06 0.00 0.00 0.00 0.00 34.83 34.01 3mug s MET 34 CO 0.30 0.15 -0.10 -1.01 0.00 0.00 0.00 175.02 174.35 3mug s HIS 35 N -0.59 2.39 -0.08 -0.03 3.76 0.87 -1.27 115.29 120.34 3mug s HIS 35 Ca -0.00 -0.49 0.03 0.00 -0.15 0.00 0.00 55.06 54.45 3mug s HIS 35 Cb -0.06 -1.34 0.01 0.00 1.11 0.00 0.00 32.58 32.30 3mug s HIS 35 CO 0.00 0.59 -0.17 -1.58 -0.85 0.00 0.00 174.74 172.74 3mug s TRP 36 N -2.61 1.92 -0.06 1.40 0.52 -0.54 -1.74 118.94 117.83 3mug s TRP 36 Ca 0.32 -0.77 0.03 0.00 0.02 0.00 0.00 56.10 55.70 3mug s TRP 36 Cb 0.02 -1.35 0.01 0.00 -1.15 0.00 0.00 33.47 31.00 3mug s TRP 36 CO 0.16 -0.35 -0.14 0.08 0.02 0.00 0.00 176.95 176.72 3mug s VAL 37 N 0.59 1.23 0.24 4.03 1.01 0.16 -0.69 120.40 126.97 3mug s VAL 37 Ca -0.15 -0.55 0.08 0.00 0.00 0.00 0.00 61.98 61.35 3mug s VAL 37 Cb -0.16 -1.11 -0.04 0.00 0.00 0.00 0.00 36.38 35.07 3mug s VAL 37 CO 0.05 0.37 0.09 0.00 0.00 0.00 0.00 175.10 175.62 3mug s ARG 38 N 0.51 2.63 -0.25 2.72 1.70 0.83 0.70 118.95 127.80 3mug s ARG 38 Ca -0.13 -1.18 -0.04 0.00 -0.47 0.00 0.00 55.73 53.92 3mug s ARG 38 Cb -0.15 -2.40 0.09 0.00 -0.57 0.00 0.00 34.95 31.92 3mug s ARG 38 CO 0.04 0.40 0.14 -1.14 -1.08 0.00 0.00 175.30 173.66 3mug s GLN 39 N -3.61 0.16 0.07 3.89 0.74 0.12 -0.11 119.66 120.93 3mug s GLN 39 Ca 0.31 -0.30 -0.31 0.00 0.05 0.00 0.00 55.36 55.11 3mug s GLN 39 Cb -0.08 -1.33 -0.10 0.00 1.10 0.00 0.00 33.01 32.60 3mug s GLN 39 CO 0.22 -0.89 1.89 0.00 -0.55 0.00 0.00 175.29 175.97 3mug n ALA 40 N 5.27 1.83 -1.70 1.58 0.00 -1.26 -0.39 120.51 125.84 3mug n ALA 40 Ca -0.06 0.27 -0.57 0.00 0.00 0.00 0.00 53.44 53.08 3mug n ALA 40 Cb 0.45 -2.62 -0.07 0.00 0.00 0.00 0.00 19.45 17.21 3mug n ALA 40 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 3mug n PRO 41 N 6.44 1.09 -2.71 0.00 -0.02 -1.26 -1.49 135.00 137.05 3mug n PRO 41 Ca 0.19 0.40 -0.00 0.00 -2.02 0.00 0.00 63.50 62.07 3mug n PRO 41 Cb 0.38 -2.07 0.00 0.00 -0.02 0.00 0.00 33.50 31.79 3mug n PRO 41 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3mug n GLY 42 N 3.95 -1.02 3.74 -1.23 0.00 -1.26 -5.07 105.19 104.30 3mug n GLY 42 Ca 0.26 0.32 0.00 0.00 0.00 0.00 0.00 46.02 46.60 3mug n GLY 42 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3mug s LYS 43 N -3.03 0.65 0.87 1.61 -0.14 -0.55 -5.20 119.74 113.94 3mug s LYS 43 Ca 0.01 -0.38 -0.12 0.00 -1.36 0.00 0.00 55.97 54.12 3mug s LYS 43 Cb -0.00 0.21 0.15 0.00 -1.68 0.00 0.00 37.83 36.50 3mug s LYS 43 CO 0.58 -0.30 1.21 0.20 -0.76 0.00 0.00 175.35 176.28 3mug s GLY 44 N -3.16 1.72 0.23 -3.33 0.00 -1.26 -4.66 107.32 96.86 3mug s GLY 44 Ca 0.17 -1.10 -0.30 0.00 0.00 0.00 0.00 44.72 43.49 3mug s GLY 44 CO -0.01 -0.47 1.24 1.08 0.00 0.00 0.00 173.10 174.94 3mug s LEU 45 N -5.65 4.45 -0.10 0.66 1.43 -1.26 -4.27 118.68 113.94 3mug s LEU 45 Ca 0.69 2.37 -0.01 0.00 -1.03 0.00 0.00 54.13 56.14 3mug s LEU 45 Cb -0.07 -3.62 0.03 0.00 0.03 0.00 0.00 46.19 42.57 3mug s LEU 45 CO 0.50 -0.41 -0.03 -0.70 0.23 0.00 0.00 176.35 175.94 3mug s GLU 46 N -0.61 0.99 0.16 1.70 2.12 0.85 -4.99 118.70 118.91 3mug s GLU 46 Ca 0.52 -0.10 -0.31 0.00 0.36 0.00 0.00 54.97 55.44 3mug s GLU 46 Cb -0.35 -1.35 -0.10 0.00 0.26 0.00 0.00 34.13 32.60 3mug s GLU 46 CO 0.40 -0.33 1.52 -0.46 -0.54 0.00 0.00 175.26 175.86 3mug s TRP 47 N 1.85 3.11 -0.18 5.30 -0.00 -1.26 -0.12 118.94 127.63 3mug s TRP 47 Ca 0.04 0.72 -0.14 0.00 -0.00 0.00 0.00 56.10 56.72 3mug s TRP 47 Cb -0.13 -3.87 -0.07 0.00 -0.00 0.00 0.00 33.47 29.40 3mug s TRP 47 CO -0.07 -3.15 -0.31 0.28 -0.00 0.00 0.00 176.95 173.71 3mug n VAL 48 N 3.90 1.42 -3.56 5.86 0.31 0.13 -4.69 118.33 121.70 3mug n VAL 48 Ca 0.13 -0.03 -0.08 0.00 -0.01 0.00 0.00 64.34 64.36 3mug n VAL 48 Cb 0.39 -2.09 -0.02 0.00 -0.91 0.00 0.00 33.84 31.21 3mug n VAL 48 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3mug s ALA 49 N -2.66 -1.75 -0.01 3.52 0.00 -1.10 -1.17 121.76 118.58 3mug s ALA 49 Ca -0.29 0.73 0.02 0.00 0.00 0.00 0.00 51.96 52.43 3mug s ALA 49 Cb 0.07 0.53 -0.00 0.00 0.00 0.00 0.00 23.12 23.72 3mug s ALA 49 CO 0.40 -0.78 -0.07 -1.17 0.00 0.00 0.00 175.76 174.13 3mug s LEU 50 N -2.62 1.88 -0.04 0.00 2.96 -0.06 -1.47 118.68 119.34 3mug s LEU 50 Ca 0.06 -0.14 0.05 0.00 -0.22 0.00 0.00 54.13 53.88 3mug s LEU 50 Cb -0.01 -0.42 -0.01 0.00 0.50 0.00 0.00 46.19 46.25 3mug s LEU 50 CO -0.07 0.07 -0.20 -0.51 -1.32 0.00 0.00 176.35 174.32 3mug s ILE 51 N 0.03 1.63 0.84 6.68 2.07 -0.40 -0.54 121.20 131.50 3mug s ILE 51 Ca -0.00 -0.84 -0.11 0.00 -1.41 0.00 0.00 60.65 58.29 3mug s ILE 51 Cb -0.05 -1.38 0.09 0.00 0.13 0.00 0.00 42.46 41.25 3mug s ILE 51 CO -0.00 0.46 1.10 -0.94 -1.91 0.00 0.00 174.94 173.65 3mug s SER 52 N -0.15 3.94 0.29 4.50 1.04 0.23 -1.49 113.70 122.06 3mug s SER 52 Ca -0.01 1.74 0.01 0.00 0.48 0.00 0.00 55.95 58.18 3mug s SER 52 Cb -0.11 -2.41 0.69 0.00 0.10 0.00 0.00 66.02 64.29 3mug s SER 52 CO 0.02 -2.38 1.63 -2.24 0.98 0.00 0.00 173.24 171.25 3mug h ASP 52 N -1.37 -0.11 0.66 7.02 2.03 -1.82 -0.93 116.42 121.90 3mug h ASP 52 Ca -0.46 0.21 0.00 0.00 -0.73 0.00 0.00 57.03 56.05 3mug h ASP 52 Cb 1.25 0.31 0.00 0.00 -0.83 0.00 0.00 39.33 40.06 3mug h ASP 52 CO 0.51 -0.19 -0.23 -0.90 -1.03 0.00 0.00 179.24 177.40 3mug n ASP 53 N -5.28 0.32 -0.04 4.15 5.68 -1.26 -4.74 116.55 115.38 3mug n ASP 53 Ca 0.21 -0.04 -0.00 0.00 -0.50 0.00 0.00 54.79 54.45 3mug n ASP 53 Cb 0.68 -0.10 -0.00 0.00 -1.14 0.00 0.00 41.12 40.56 3mug n ASP 53 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3mug n GLY 54 N 1.46 0.47 0.08 6.12 0.00 -0.35 -4.94 105.19 108.03 3mug n GLY 54 Ca 0.08 -0.23 -0.07 0.00 0.00 0.00 0.00 46.02 45.80 3mug n GLY 54 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 3mug n MET 55 N -2.69 0.63 -3.93 1.61 2.81 -1.26 -4.83 117.12 109.46 3mug n MET 55 Ca -0.00 0.29 -0.35 0.00 -1.81 0.00 0.00 57.70 55.82 3mug n MET 55 Cb 0.05 -1.80 -0.14 0.00 -0.71 0.00 0.00 33.22 30.62 3mug n MET 55 CO 0.00 0.00 0.00 1.03 1.51 0.00 0.00 175.97 178.51 3mug s ARG 56 N -2.66 3.41 -0.10 0.03 0.52 -1.26 -5.01 118.95 113.88 3mug s ARG 56 Ca -0.04 -0.61 0.03 0.00 -0.52 0.00 0.00 55.73 54.59 3mug s ARG 56 Cb 0.08 -3.03 0.01 0.00 0.52 0.00 0.00 34.95 32.53 3mug s ARG 56 CO 0.82 -0.17 -0.20 0.15 0.02 0.00 0.00 175.30 175.92 3mug s LYS 57 N 1.43 2.62 -0.14 3.54 1.02 -1.26 -0.60 119.74 126.35 3mug s LYS 57 Ca 0.05 -0.72 -0.01 0.00 0.02 0.00 0.00 55.97 55.31 3mug s LYS 57 Cb -0.14 -2.07 -0.01 0.00 -0.52 0.00 0.00 37.83 35.08 3mug s LYS 57 CO -0.02 0.07 -0.12 0.71 -0.92 0.00 0.00 175.35 175.07 3mug s TYR 58 N 0.62 2.84 0.09 3.18 1.51 0.29 -4.99 117.35 120.90 3mug s TYR 58 Ca -0.14 -0.67 0.10 0.00 -1.01 0.00 0.00 57.07 55.36 3mug s TYR 58 Cb -0.17 -1.88 -0.04 0.00 -0.11 0.00 0.00 41.96 39.77 3mug s TYR 58 CO 0.04 -0.25 -0.26 -1.01 -1.11 0.00 0.00 175.55 172.96 3mug s HIS 59 N 0.49 2.27 0.79 2.71 3.76 -1.26 -0.88 115.29 123.17 3mug s HIS 59 Ca -0.08 -0.39 -0.11 0.00 -0.15 0.00 0.00 55.06 54.33 3mug s HIS 59 Cb -0.16 -1.28 0.07 0.00 1.11 0.00 0.00 32.58 32.32 3mug s HIS 59 CO 0.04 0.25 1.09 -1.54 -0.85 0.00 0.00 174.74 173.72 3mug s SER 60 N -1.72 4.38 0.32 1.40 1.04 -0.32 -4.80 113.70 114.00 3mug s SER 60 Ca 0.13 1.70 0.09 0.00 0.48 0.00 0.00 55.95 58.35 3mug s SER 60 Cb -0.10 -2.42 0.55 0.00 0.10 0.00 0.00 66.02 64.15 3mug s SER 60 CO 0.04 -2.09 1.74 0.44 0.98 0.00 0.00 173.24 174.35 3mug h ASP 61 N -1.17 0.12 0.30 7.02 3.32 -1.94 -0.31 116.42 123.76 3mug h ASP 61 Ca -0.45 -0.05 -0.11 0.00 0.02 0.00 0.00 57.03 56.44 3mug h ASP 61 Cb 1.24 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.75 3mug h ASP 61 CO 0.53 0.53 -0.46 0.77 -1.72 0.00 0.00 179.24 178.89 3mug h SER 62 N 0.10 0.21 0.22 6.45 4.64 -1.96 -3.31 113.55 119.90 3mug h SER 62 Ca 0.01 -0.10 -0.34 0.00 -0.47 0.00 0.00 61.79 60.89 3mug h SER 62 Cb 0.79 -0.06 -0.05 0.00 -0.31 0.00 0.00 62.40 62.77 3mug h SER 62 CO 0.06 0.65 -2.04 0.23 -0.87 0.00 0.00 176.83 174.86 3mug n MET 63 N -3.98 0.68 -1.56 4.77 2.81 -1.14 -4.93 117.12 113.77 3mug n MET 63 Ca -0.02 0.21 -0.54 0.00 -1.81 0.00 0.00 57.70 55.54 3mug n MET 63 Cb 0.51 -1.68 -0.07 0.00 -0.71 0.00 0.00 33.22 31.28 3mug n MET 63 CO 0.00 0.00 0.00 1.87 1.51 0.00 0.00 175.97 179.35 3mug n TRP 64 N -3.14 1.17 0.00 2.03 -0.00 -0.14 -1.31 117.44 116.04 3mug n TRP 64 Ca -0.29 0.79 0.00 0.00 -0.00 0.00 0.00 57.50 58.01 3mug n TRP 64 Cb 1.06 -2.24 0.00 0.00 -0.00 0.00 0.00 31.31 30.13 3mug n TRP 64 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 177.69 178.10 3mug n GLY 65 N 2.13 2.56 0.10 5.87 0.00 -1.26 -4.81 105.19 109.78 3mug n GLY 65 Ca 0.19 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.08 3mug n GLY 65 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3mug n ARG 66 N -2.00 0.53 -4.39 1.61 1.74 -0.43 -5.02 116.66 108.70 3mug n ARG 66 Ca 0.00 0.11 -0.27 0.00 -0.77 0.00 0.00 57.85 56.91 3mug n ARG 66 Cb 0.00 -1.39 -0.11 0.00 -1.02 0.00 0.00 32.46 29.94 3mug n ARG 66 CO 0.00 0.00 0.00 0.14 -1.52 0.00 0.00 177.63 176.25 3mug s VAL 67 N -2.38 2.52 -0.07 1.55 -7.23 -1.04 -4.60 120.40 109.15 3mug s VAL 67 Ca -0.25 -1.91 0.02 0.00 -1.81 0.00 0.00 61.98 58.02 3mug s VAL 67 Cb 0.07 -2.20 0.02 0.00 0.56 0.00 0.00 36.38 34.82 3mug s VAL 67 CO 0.45 -0.09 -0.11 -0.89 -0.31 0.00 0.00 175.10 174.16 3mug s THR 68 N -1.59 1.08 -0.09 5.32 2.01 -0.16 -4.81 115.64 117.40 3mug s THR 68 Ca 0.21 -0.43 -0.12 0.00 0.31 0.00 0.00 61.69 61.66 3mug s THR 68 Cb -0.08 -1.00 -0.05 0.00 0.01 0.00 0.00 72.50 71.37 3mug s THR 68 CO 0.10 0.35 0.29 -0.51 -0.69 0.00 0.00 174.62 174.16 3mug s ILE 69 N 0.80 5.26 0.22 1.82 2.07 -1.26 -0.37 121.20 129.74 3mug s ILE 69 Ca -0.12 0.55 -0.11 0.00 -1.41 0.00 0.00 60.65 59.57 3mug s ILE 69 Cb -0.15 -3.59 -0.01 0.00 0.13 0.00 0.00 42.46 38.84 3mug s ILE 69 CO 0.02 0.54 0.39 -0.44 -1.91 0.00 0.00 174.94 173.54 3mug s SER 70 N -0.60 -0.04 -0.00 4.50 0.01 -1.06 -5.01 113.70 111.50 3mug s SER 70 Ca 0.19 -0.94 -0.16 0.00 1.31 0.00 0.00 55.95 56.34 3mug s SER 70 Cb -0.14 0.52 0.03 0.00 0.21 0.00 0.00 66.02 66.64 3mug s SER 70 CO 0.08 -1.04 0.35 0.00 0.41 0.00 0.00 173.24 173.04 3mug s ARG 71 N -4.01 0.75 -0.44 12.44 1.70 -1.26 -0.25 118.95 127.88 3mug s ARG 71 Ca 0.22 -0.22 0.03 0.00 -0.47 0.00 0.00 55.73 55.30 3mug s ARG 71 Cb 0.01 0.34 0.12 0.00 -0.57 0.00 0.00 34.95 34.85 3mug s ARG 71 CO 0.06 -0.22 0.18 0.34 -1.08 0.00 0.00 175.30 174.58 3mug s ASP 72 N -1.51 4.30 0.17 -2.89 3.68 -0.10 -4.99 116.67 115.34 3mug s ASP 72 Ca -0.11 -2.60 0.14 0.00 2.13 0.00 0.00 52.55 52.11 3mug s ASP 72 Cb -0.04 -1.47 0.70 0.00 -1.45 0.00 0.00 42.92 40.67 3mug s ASP 72 CO 0.03 -0.29 1.43 0.59 0.13 0.00 0.00 175.17 177.06 3mug n ASN 73 N 3.64 0.33 0.07 -0.34 3.02 -1.26 -1.53 115.26 119.19 3mug n ASN 73 Ca 0.05 0.63 0.03 0.00 -0.03 0.00 0.00 54.58 55.26 3mug n ASN 73 Cb 0.36 -0.69 -0.04 0.00 -0.61 0.00 0.00 39.78 38.80 3mug n ASN 73 CO 0.00 0.00 0.00 0.77 -2.62 0.00 0.00 177.26 175.41 3mug h SER 74 N 0.00 0.00 -0.21 6.41 4.64 -1.95 -3.35 113.55 119.09 3mug h SER 74 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3mug h SER 74 Cb 0.08 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.17 3mug h SER 74 CO 0.00 0.43 0.00 0.29 -0.87 0.00 0.00 176.83 176.68 3mug n LYS 75 N -2.90 1.86 -3.60 4.77 5.02 -0.58 -5.01 118.16 117.72 3mug n LYS 75 Ca -0.06 -1.68 -0.27 0.00 -2.02 0.00 0.00 58.31 54.28 3mug n LYS 75 Cb 0.76 -1.26 0.02 0.00 -0.02 0.00 0.00 35.03 34.53 3mug n LYS 75 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3mug n ASN 76 N 0.61 -4.82 -4.25 4.39 4.13 -0.61 -4.87 115.26 109.84 3mug n ASN 76 Ca 0.10 -0.58 -0.28 0.00 1.68 0.00 0.00 54.58 55.50 3mug n ASN 76 Cb 0.37 -3.88 -0.15 0.00 -1.54 0.00 0.00 39.78 34.57 3mug n ASN 76 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 3mug s THR 77 N -3.18 1.75 -0.05 3.41 2.01 -1.10 -0.73 115.64 117.74 3mug s THR 77 Ca 0.53 -0.99 0.02 0.00 0.31 0.00 0.00 61.69 61.56 3mug s THR 77 Cb -0.27 -1.46 -0.03 0.00 0.01 0.00 0.00 72.50 70.76 3mug s THR 77 CO 0.66 0.45 -0.10 -0.22 -0.69 0.00 0.00 174.62 174.72 3mug s LEU 78 N -0.63 2.98 0.22 4.42 2.96 0.16 -0.93 118.68 127.87 3mug s LEU 78 Ca 0.09 -0.10 0.09 0.00 -0.22 0.00 0.00 54.13 53.98 3mug s LEU 78 Cb -0.09 -1.64 -0.05 0.00 0.50 0.00 0.00 46.19 44.92 3mug s LEU 78 CO -0.00 0.35 -0.17 -0.31 -1.32 0.00 0.00 176.35 174.90 3mug s TYR 79 N -0.79 1.91 -0.09 5.38 2.02 0.66 -0.72 117.35 125.73 3mug s TYR 79 Ca 0.12 -0.48 -0.03 0.00 -0.37 0.00 0.00 57.07 56.31 3mug s TYR 79 Cb -0.11 -0.88 0.04 0.00 -0.40 0.00 0.00 41.96 40.62 3mug s TYR 79 CO 0.01 0.46 0.07 -1.17 -1.57 0.00 0.00 175.55 173.36 3mug s LEU 80 N -3.25 0.20 -0.17 -1.29 2.96 -0.25 -2.56 118.68 114.31 3mug s LEU 80 Ca 0.24 -0.15 -0.05 0.00 -0.22 0.00 0.00 54.13 53.94 3mug s LEU 80 Cb -0.03 -0.16 -0.03 0.00 0.50 0.00 0.00 46.19 46.47 3mug s LEU 80 CO 0.09 -0.28 -0.00 -1.58 -1.32 0.00 0.00 176.35 173.26 3mug s GLN 81 N 2.16 3.75 0.38 1.98 2.00 0.50 -0.34 119.66 130.10 3mug s GLN 81 Ca 0.04 -0.47 0.04 0.00 -2.00 0.00 0.00 55.36 52.97 3mug s GLN 81 Cb -0.13 -3.03 0.04 0.00 0.80 0.00 0.00 33.01 30.68 3mug s GLN 81 CO -0.05 0.21 0.33 1.19 -0.50 0.00 0.00 175.29 176.47 3mug n PHE 82 N 3.67 -1.17 0.00 1.67 3.72 0.13 -0.98 117.46 124.49 3mug n PHE 82 Ca -0.17 -1.58 0.00 0.00 -0.05 0.00 0.00 57.45 55.65 3mug n PHE 82 Cb 0.52 -0.32 0.00 0.00 -0.94 0.00 0.00 39.48 38.74 3mug n PHE 82 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 3mug n SER 82 N -2.01 0.00 -4.76 4.37 2.88 -1.09 -1.59 113.62 111.42 3mug n SER 82 Ca 0.01 0.00 -0.35 0.00 -1.33 0.00 0.00 58.87 57.20 3mug n SER 82 Cb 0.43 0.00 0.04 0.00 -0.75 0.00 0.00 64.21 63.92 3mug n SER 82 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 3mug s LEU 82 N 0.00 3.60 0.06 2.46 1.43 0.39 -4.63 118.68 121.98 3mug s LEU 82 Ca 0.00 2.29 0.07 0.00 -1.03 0.00 0.00 54.13 55.46 3mug s LEU 82 Cb 0.00 -4.59 -0.03 0.00 0.03 0.00 0.00 46.19 41.61 3mug s LEU 82 CO 0.00 -1.61 -0.19 -1.59 0.23 0.00 0.00 176.35 173.19 3mug s LYS 83 N -3.51 1.17 0.59 1.70 0.00 -1.26 0.69 119.74 119.13 3mug s LYS 83 Ca 0.75 -0.97 0.29 0.00 0.00 0.00 0.00 55.97 56.03 3mug s LYS 83 Cb -0.27 -1.31 1.52 0.00 0.00 0.00 0.00 37.83 37.77 3mug s LYS 83 CO 0.35 0.32 1.95 -0.39 0.00 0.00 0.00 175.35 177.58 3mug h VAL 84 N 4.29 0.39 0.00 1.79 -1.51 -1.94 0.15 116.25 119.42 3mug h VAL 84 Ca -0.43 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.04 3mug h VAL 84 Cb 1.17 0.68 0.00 0.00 -2.13 0.00 0.00 31.29 31.01 3mug h VAL 84 CO 0.42 0.00 0.00 -0.62 -1.23 0.00 0.00 177.57 176.14 3mug n GLU 85 N -3.72 0.08 0.00 5.19 4.71 -1.26 -3.43 120.64 122.20 3mug n GLU 85 Ca 0.06 0.04 0.13 0.00 -0.01 0.00 0.00 57.16 57.39 3mug n GLU 85 Cb 0.57 -1.50 0.65 0.00 -1.01 0.00 0.00 31.44 30.15 3mug n GLU 85 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 3mug n ASP 86 N -1.46 0.00 -4.66 1.62 8.00 0.53 -4.87 116.55 115.71 3mug n ASP 86 Ca 0.08 0.15 -0.47 0.00 0.71 0.00 0.00 54.79 55.26 3mug n ASP 86 Cb 0.29 -0.38 -0.04 0.00 -0.02 0.00 0.00 41.12 40.97 3mug n ASP 86 CO 0.00 0.00 0.00 0.41 -0.39 0.00 0.00 177.20 177.22 3mug n THR 87 N -1.38 0.59 -3.62 -3.53 -1.04 -1.22 -4.91 114.28 99.16 3mug n THR 87 Ca 0.10 -0.14 -0.00 0.00 -2.04 0.00 0.00 64.05 61.97 3mug n THR 87 Cb 0.26 -2.00 -0.01 0.00 -1.82 0.00 0.00 70.33 66.77 3mug n THR 87 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3mug s ALA 88 N 4.61 -2.13 -0.08 2.41 0.00 -0.74 -4.34 121.76 121.48 3mug s ALA 88 Ca 0.94 0.85 -0.20 0.00 0.00 0.00 0.00 51.96 53.54 3mug s ALA 88 Cb -0.63 0.28 -0.04 0.00 0.00 0.00 0.00 23.12 22.73 3mug s ALA 88 CO 0.49 -0.94 0.55 -1.64 0.00 0.00 0.00 175.76 174.21 3mug s MET 89 N -2.53 4.35 -0.27 0.00 -1.94 0.48 -0.60 119.30 118.79 3mug s MET 89 Ca 0.13 0.60 -0.07 0.00 -1.71 0.00 0.00 55.69 54.63 3mug s MET 89 Cb 0.03 -3.42 -0.01 0.00 2.01 0.00 0.00 34.83 33.44 3mug s MET 89 CO -0.04 0.18 0.07 -0.06 -0.01 0.00 0.00 175.02 175.17 3mug s PHE 90 N 0.49 3.11 -0.07 -0.03 0.08 0.71 0.11 117.98 122.38 3mug s PHE 90 Ca 0.30 -0.70 -0.03 0.00 0.12 0.00 0.00 56.93 56.62 3mug s PHE 90 Cb -0.16 -2.25 -0.04 0.00 -0.57 0.00 0.00 43.02 40.00 3mug s PHE 90 CO 0.13 -0.47 0.05 -0.06 -0.10 0.00 0.00 175.22 174.77 3mug s PHE 91 N 1.56 3.28 -0.23 0.36 0.08 0.22 -1.56 117.98 121.69 3mug s PHE 91 Ca 0.05 0.27 -0.09 0.00 0.12 0.00 0.00 56.93 57.27 3mug s PHE 91 Cb -0.16 -1.81 -0.04 0.00 -0.57 0.00 0.00 43.02 40.44 3mug s PHE 91 CO 0.03 0.55 0.13 0.00 -0.10 0.00 0.00 175.22 175.82 3mug s ALA 93 N 1.10 0.84 0.02 0.00 0.00 -0.71 -1.15 121.76 121.87 3mug s ALA 93 Ca 0.06 -0.49 -0.21 0.00 0.00 0.00 0.00 51.96 51.33 3mug s ALA 93 Cb -0.14 -0.19 -0.06 0.00 0.00 0.00 0.00 23.12 22.73 3mug s ALA 93 CO 0.04 0.19 0.61 0.50 0.00 0.00 0.00 175.76 177.10 3mug s ARG 94 N -0.40 4.31 -0.20 0.00 3.52 0.53 -0.09 118.95 126.61 3mug s ARG 94 Ca 0.03 0.77 -0.27 0.00 -0.13 0.00 0.00 55.73 56.13 3mug s ARG 94 Cb -0.05 -3.32 -0.00 0.00 -1.56 0.00 0.00 34.95 30.03 3mug s ARG 94 CO -0.00 0.43 0.95 -2.00 -0.81 0.00 0.00 175.30 173.87 3mug s GLU 95 N -0.42 4.28 0.38 5.12 2.56 -0.16 -2.22 118.70 128.24 3mug s GLU 95 Ca 0.31 1.21 -0.28 0.00 0.00 0.00 0.00 54.97 56.22 3mug s GLU 95 Cb -0.19 -3.61 -0.10 0.00 2.00 0.00 0.00 34.13 32.23 3mug s GLU 95 CO 0.18 -0.50 1.40 0.00 -0.56 0.00 0.00 175.26 175.78 3mug s ALA 96 N 2.75 3.47 0.19 6.30 0.00 0.21 -4.22 121.76 130.46 3mug s ALA 96 Ca 0.42 1.43 -0.24 0.00 0.00 0.00 0.00 51.96 53.57 3mug s ALA 96 Cb -0.16 -3.55 0.05 0.00 0.00 0.00 0.00 23.12 19.46 3mug s ALA 96 CO 0.09 -0.92 0.91 0.20 0.00 0.00 0.00 175.76 176.04 3mug s GLY 97 N -0.37 -0.15 0.00 0.00 0.00 -1.26 -0.44 107.32 105.10 3mug s GLY 97 Ca 0.53 -0.04 0.00 0.00 0.00 0.00 0.00 44.72 45.21 3mug s GLY 97 CO 0.58 0.12 0.00 0.61 0.00 0.00 0.00 173.10 174.41 3mug n GLY 98 N -0.49 -0.69 3.84 0.20 0.00 -0.72 -4.93 105.19 102.40 3mug n GLY 98 Ca -0.05 -1.03 -0.31 0.00 0.00 0.00 0.00 46.02 44.63 3mug n GLY 98 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3mug s PRO 99 N -1.55 3.07 -0.17 1.61 0.04 -1.26 -0.60 135.00 136.14 3mug s PRO 99 Ca 0.00 0.78 -0.12 0.00 0.04 0.00 0.00 61.00 61.70 3mug s PRO 99 Cb 0.00 -2.02 -0.05 0.00 0.04 0.00 0.00 34.50 32.47 3mug s PRO 99 CO 0.00 -0.96 0.23 0.42 0.04 0.00 0.00 177.00 176.73 3mug s ILE 100 N -3.15 5.34 -0.10 0.56 -1.09 0.51 -4.83 121.20 118.45 3mug s ILE 100 Ca 0.57 0.42 -0.11 0.00 -2.23 0.00 0.00 60.65 59.30 3mug s ILE 100 Cb -0.13 -3.57 -0.05 0.00 -1.58 0.00 0.00 42.46 37.14 3mug s ILE 100 CO 0.54 0.42 0.26 0.26 -1.23 0.00 0.00 174.94 175.19 3mug s TRP 100 N 0.32 3.60 -0.32 3.97 0.52 -1.26 0.21 118.94 125.98 3mug s TRP 100 Ca 0.14 0.68 0.17 0.00 0.02 0.00 0.00 56.10 57.10 3mug s TRP 100 Cb -0.12 -2.16 0.45 0.00 -1.15 0.00 0.00 33.47 30.49 3mug s TRP 100 CO 0.02 0.57 1.27 1.58 0.02 0.00 0.00 176.95 180.40 3mug n HIS 100 N 2.39 -0.46 0.00 -1.98 -0.00 -1.26 -4.94 115.22 108.97 3mug n HIS 100 Ca -0.16 -2.08 0.00 0.00 0.46 0.00 0.00 57.72 55.94 3mug n HIS 100 Cb 0.53 0.63 0.00 0.00 -0.12 0.00 0.00 29.99 31.03 3mug n HIS 100 CO 0.00 0.00 0.00 -3.47 0.46 0.00 0.00 176.34 173.33 3mug n ASP 100 N -0.82 0.00 -4.05 0.26 4.64 -1.26 -4.83 116.55 110.49 3mug n ASP 100 Ca -0.02 0.00 -0.29 0.00 -1.38 0.00 0.00 54.79 53.10 3mug n ASP 100 Cb 0.84 0.00 -0.17 0.00 -1.04 0.00 0.00 41.12 40.75 3mug n ASP 100 CO 0.00 0.00 0.00 -0.69 -0.82 0.00 0.00 177.20 175.69 3mug s VAL 100 N 0.00 1.52 -0.14 5.18 1.01 -1.26 -5.12 120.40 121.60 3mug s VAL 100 Ca 0.00 -0.65 -0.29 0.00 0.00 0.00 0.00 61.98 61.04 3mug s VAL 100 Cb 0.00 -1.40 -0.01 0.00 0.00 0.00 0.00 36.38 34.97 3mug s VAL 100 CO 0.00 0.45 1.07 -0.54 0.00 0.00 0.00 175.10 176.08 3mug s LYS 100 N 1.07 4.35 0.36 2.72 1.02 -1.26 -4.25 119.74 123.75 3mug s LYS 100 Ca -0.05 1.45 0.08 0.00 0.02 0.00 0.00 55.97 57.48 3mug s LYS 100 Cb -0.15 -3.59 -0.05 0.00 -0.52 0.00 0.00 37.83 33.52 3mug s LYS 100 CO -0.03 -0.46 0.06 0.71 -0.92 0.00 0.00 175.35 174.71 3mug s TYR 100 N 2.49 2.57 0.49 3.18 1.51 0.13 -4.94 117.35 122.79 3mug s TYR 100 Ca 0.49 -0.48 0.01 0.00 -1.01 0.00 0.00 57.07 56.08 3mug s TYR 100 Cb -0.19 -1.63 0.01 0.00 -0.11 0.00 0.00 41.96 40.04 3mug s TYR 100 CO 0.15 0.40 0.07 -3.47 -1.11 0.00 0.00 175.55 171.59 3mug n ASP 100 N -1.04 3.22 -4.70 2.29 2.03 0.63 -0.36 116.55 118.62 3mug n ASP 100 Ca -0.03 -3.07 -0.40 0.00 0.52 0.00 0.00 54.79 51.81 3mug n ASP 100 Cb 0.63 0.27 0.03 0.00 -0.72 0.00 0.00 41.12 41.33 3mug n ASP 100 CO 0.00 0.00 0.00 0.49 -1.92 0.00 0.00 177.20 175.77 3mug n PHE 100 N -1.31 1.92 -3.45 -0.67 3.72 -1.26 -2.61 117.46 113.80 3mug n PHE 100 Ca -0.17 0.47 -0.24 0.00 -0.05 0.00 0.00 57.45 57.46 3mug n PHE 100 Cb 0.61 -2.32 0.06 0.00 -0.94 0.00 0.00 39.48 36.89 3mug n PHE 100 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 3mug n ASN 100 N -0.35 -6.25 -0.62 4.37 4.13 -1.26 -2.63 115.26 112.64 3mug n ASN 100 Ca 0.09 -0.48 -0.08 0.00 1.68 0.00 0.00 54.58 55.79 3mug n ASN 100 Cb 0.43 -4.96 -0.03 0.00 -1.54 0.00 0.00 39.78 33.67 3mug n ASN 100 CO 0.00 0.00 0.00 0.47 0.28 0.00 0.00 177.26 178.01 3mug n ASP 100 N -2.87 -5.57 -2.24 6.41 8.00 -1.07 -5.22 116.55 113.99 3mug n ASP 100 Ca -0.02 0.20 0.00 0.00 0.71 0.00 0.00 54.79 55.67 3mug n ASP 100 Cb 0.58 -3.89 0.00 0.00 -0.02 0.00 0.00 41.12 37.78 3mug n ASP 100 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3mug n GLY 100 N 0.44 -3.25 3.02 0.44 0.00 -1.08 -4.65 105.19 100.10 3mug n GLY 100 Ca -0.08 -0.93 -0.14 0.00 0.00 0.00 0.00 46.02 44.87 3mug n GLY 100 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3mug s TYR 100 N 0.00 0.56 0.28 1.61 2.02 0.23 -0.27 117.35 121.79 3mug s TYR 100 Ca 0.00 -0.34 -0.29 0.00 -0.37 0.00 0.00 57.07 56.07 3mug s TYR 100 Cb 0.00 -0.35 -0.09 0.00 -0.40 0.00 0.00 41.96 41.12 3mug s TYR 100 CO 0.00 -0.06 1.06 -0.80 -1.57 0.00 0.00 175.55 174.18 3mug s ASN 100 N -1.00 7.32 0.00 2.29 0.01 -1.26 -1.76 114.94 120.54 3mug s ASN 100 Ca -0.06 2.18 0.24 0.00 -0.71 0.00 0.00 52.86 54.52 3mug s ASN 100 Cb -0.07 -2.62 0.23 0.00 0.41 0.00 0.00 41.25 39.20 3mug s ASN 100 CO 0.00 -0.10 1.25 -1.22 -1.51 0.00 0.00 177.10 175.53 3mug n TYR 100 N 1.16 0.00 -3.28 2.20 4.01 0.41 -4.95 117.16 116.71 3mug n TYR 100 Ca -0.01 0.00 -0.17 0.00 -0.16 0.00 0.00 57.90 57.56 3mug n TYR 100 Cb 0.46 -0.01 0.07 0.00 -0.31 0.00 0.00 39.34 39.54 3mug n TYR 100 CO 0.00 0.00 0.00 0.72 -0.46 0.00 0.00 176.86 177.12 3mug n HIS 100 N 0.44 -2.09 -3.50 -0.72 8.25 -1.26 -5.01 115.22 111.33 3mug n HIS 100 Ca 0.12 0.80 -0.15 0.00 -0.26 0.00 0.00 57.72 58.22 3mug n HIS 100 Cb 0.50 -4.38 -0.05 0.00 1.12 0.00 0.00 29.99 27.18 3mug n HIS 100 CO 0.00 0.00 0.00 1.52 0.64 0.00 0.00 176.34 178.50 3mug s TYR 100 N -3.27 -0.59 -0.43 4.41 -0.85 -1.26 -5.06 117.35 110.29 3mug s TYR 100 Ca 0.26 0.86 -0.15 0.00 -0.52 0.00 0.00 57.07 57.53 3mug s TYR 100 Cb -0.11 0.45 0.05 0.00 0.38 0.00 0.00 41.96 42.73 3mug s TYR 100 CO 0.59 -0.63 0.33 -1.64 -1.52 0.00 0.00 175.55 172.68 3mug s MET 100 N -1.83 2.94 0.10 -3.49 -1.94 -1.26 -0.62 119.30 113.21 3mug s MET 100 Ca -0.07 -1.19 0.19 0.00 -1.71 0.00 0.00 55.69 52.91 3mug s MET 100 Cb -0.00 -4.02 -0.10 0.00 2.01 0.00 0.00 34.83 32.72 3mug s MET 100 CO 0.03 -0.88 0.88 -0.40 -0.01 0.00 0.00 175.02 174.64 3mug n ASP 101 N 5.15 0.82 -4.06 3.03 5.75 -0.94 -4.88 116.55 121.42 3mug n ASP 101 Ca -0.12 0.35 -0.25 0.00 -0.01 0.00 0.00 54.79 54.76 3mug n ASP 101 Cb 0.45 0.32 -0.16 0.00 -1.03 0.00 0.00 41.12 40.70 3mug n ASP 101 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 3mug s VAL 102 N -3.08 1.19 0.06 2.12 1.01 -1.26 -5.00 120.40 115.44 3mug s VAL 102 Ca -0.02 -0.55 0.05 0.00 0.00 0.00 0.00 61.98 61.45 3mug s VAL 102 Cb 0.09 -1.06 -0.03 0.00 0.00 0.00 0.00 36.38 35.38 3mug s VAL 102 CO 0.81 0.36 -0.13 0.26 0.00 0.00 0.00 175.10 176.40 3mug s TRP 103 N 0.38 1.13 0.62 5.22 0.52 -1.26 -0.35 118.94 125.19 3mug s TRP 103 Ca -0.09 -0.43 0.00 0.00 0.02 0.00 0.00 56.10 55.60 3mug s TRP 103 Cb -0.13 -0.65 0.07 0.00 -1.15 0.00 0.00 33.47 31.61 3mug s TRP 103 CO 0.03 0.03 0.86 0.20 0.02 0.00 0.00 176.95 178.09 3mug s GLY 104 N -1.51 1.79 0.11 0.98 0.00 -0.30 -4.58 107.32 103.81 3mug s GLY 104 Ca -0.02 -1.45 0.26 0.00 0.00 0.00 0.00 44.72 43.51 3mug s GLY 104 CO 0.02 -1.06 1.81 0.28 0.00 0.00 0.00 173.10 174.15 3mug n LYS 105 N -2.55 0.12 0.00 2.90 5.02 -1.26 -4.74 118.16 117.65 3mug n LYS 105 Ca 0.10 0.14 0.00 0.00 -2.02 0.00 0.00 58.31 56.54 3mug n LYS 105 Cb 0.60 -1.65 0.00 0.00 -0.02 0.00 0.00 35.03 33.96 3mug n LYS 105 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3mug n GLY 106 N 1.16 -0.10 3.04 0.72 0.00 -1.26 -5.02 105.19 103.72 3mug n GLY 106 Ca 0.06 -1.61 -0.26 0.00 0.00 0.00 0.00 46.02 44.20 3mug n GLY 106 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3mug s THR 107 N -2.97 1.27 -0.12 2.61 -1.32 -0.60 -4.80 115.64 109.71 3mug s THR 107 Ca 0.00 -0.54 -0.17 0.00 -1.21 0.00 0.00 61.69 59.77 3mug s THR 107 Cb 0.00 -1.16 -0.04 0.00 -1.51 0.00 0.00 72.50 69.79 3mug s THR 107 CO 0.00 0.39 0.45 0.28 -2.21 0.00 0.00 174.62 173.53 3mug s THR 108 N 0.79 5.19 -0.25 5.08 -1.32 -1.26 -0.21 115.64 123.66 3mug s THR 108 Ca -0.12 0.90 -0.05 0.00 -1.21 0.00 0.00 61.69 61.21 3mug s THR 108 Cb -0.16 -3.79 -0.00 0.00 -1.51 0.00 0.00 72.50 67.04 3mug s THR 108 CO 0.02 0.35 0.01 -0.69 -2.21 0.00 0.00 174.62 172.10 3mug s VAL 109 N 0.50 3.63 -0.27 5.08 1.01 0.23 -0.84 120.40 129.74 3mug s VAL 109 Ca 0.25 -0.58 -0.04 0.00 0.00 0.00 0.00 61.98 61.60 3mug s VAL 109 Cb -0.15 -2.76 0.01 0.00 0.00 0.00 0.00 36.38 33.49 3mug s VAL 109 CO 0.10 0.27 0.01 -0.89 0.00 0.00 0.00 175.10 174.59 3mug s THR 110 N 1.48 3.45 -0.38 3.92 2.01 0.35 -1.80 115.64 124.68 3mug s THR 110 Ca 0.04 -0.81 -0.15 0.00 0.31 0.00 0.00 61.69 61.08 3mug s THR 110 Cb -0.16 -2.75 0.00 0.00 0.01 0.00 0.00 72.50 69.61 3mug s THR 110 CO -0.01 0.16 0.30 -0.69 -0.69 0.00 0.00 174.62 173.70 3mug s VAL 111 N 1.42 5.24 -0.19 3.82 1.01 -1.26 -0.27 120.40 130.17 3mug s VAL 111 Ca 0.02 -0.40 -0.13 0.00 0.00 0.00 0.00 61.98 61.46 3mug s VAL 111 Cb -0.17 -3.86 0.06 0.00 0.00 0.00 0.00 36.38 32.41 3mug s VAL 111 CO -0.01 -0.20 0.49 -0.55 0.00 0.00 0.00 175.10 174.82 3mug s SER 112 N 1.71 -0.58 0.17 3.32 0.15 0.06 -4.67 113.70 113.86 3mug s SER 112 Ca 0.07 1.03 0.24 0.00 0.70 0.00 0.00 55.95 57.99 3mug s SER 112 Cb -0.18 0.96 0.40 0.00 -1.71 0.00 0.00 66.02 65.49 3mug s SER 112 CO 0.11 -0.19 1.40 0.77 1.20 0.00 0.00 173.24 176.52 3mug h SER 113 N 6.39 0.00 -4.21 5.45 4.64 -1.84 -3.33 113.55 120.65 3mug h SER 113 Ca -0.32 -0.13 -0.53 0.00 -0.47 0.00 0.00 61.79 60.34 3mug h SER 113 Cb 1.19 0.00 0.17 0.00 -0.31 0.00 0.00 62.40 63.44 3mug h SER 113 CO 0.23 0.07 0.35 0.00 -0.87 0.00 0.00 176.83 176.61 3mug s ALA 114 N -3.18 1.96 0.45 5.18 0.00 -1.26 -5.03 121.76 119.88 3mug s ALA 114 Ca 0.06 0.77 0.05 0.00 0.00 0.00 0.00 51.96 52.84 3mug s ALA 114 Cb 0.12 -3.45 -0.04 0.00 0.00 0.00 0.00 23.12 19.74 3mug s ALA 114 CO 0.70 -2.11 0.06 0.45 0.00 0.00 0.00 175.76 174.86 3mug s SER 115 N -2.28 4.09 0.02 0.00 0.15 -1.26 -5.08 113.70 109.35 3mug s SER 115 Ca 0.72 -1.42 -0.34 0.00 0.70 0.00 0.00 55.95 55.60 3mug s SER 115 Cb -0.27 -0.03 -0.13 0.00 -1.71 0.00 0.00 66.02 63.88 3mug s SER 115 CO 0.49 -0.65 1.73 0.41 1.20 0.00 0.00 173.24 176.43 3mug n THR 116 N -1.16 0.30 -3.77 6.45 -1.04 -1.26 -4.66 114.28 109.14 3mug n THR 116 Ca -0.09 -0.05 -0.14 0.00 -2.04 0.00 0.00 64.05 61.72 3mug n THR 116 Cb 0.66 -1.69 -0.15 0.00 -1.82 0.00 0.00 70.33 67.34 3mug n THR 116 CO 0.00 0.00 0.00 -0.75 -0.64 0.00 0.00 175.07 173.68 3mug s LYS 117 N 2.57 0.04 0.52 -2.82 2.47 -0.32 -4.96 119.74 117.24 3mug s LYS 117 Ca 0.86 0.25 -0.17 0.00 -1.56 0.00 0.00 55.97 55.36 3mug s LYS 117 Cb -0.70 -0.17 -0.07 0.00 -1.46 0.00 0.00 37.83 35.43 3mug s LYS 117 CO 0.46 -0.14 1.00 0.20 0.16 0.00 0.00 175.35 177.03 3mug s GLY 118 N 0.94 2.14 0.73 5.54 0.00 -1.26 -1.36 107.32 114.05 3mug s GLY 118 Ca -0.07 0.27 -0.11 0.00 0.00 0.00 0.00 44.72 44.80 3mug s GLY 118 CO -0.04 0.56 1.10 2.56 0.00 0.00 0.00 173.10 177.28 3mug s PRO 119 N -3.93 2.66 -0.17 2.90 0.04 -1.26 -4.51 135.00 130.73 3mug s PRO 119 Ca 0.61 0.53 -0.06 0.00 0.04 0.00 0.00 61.00 62.12 3mug s PRO 119 Cb -0.11 -1.99 -0.03 0.00 0.04 0.00 0.00 34.50 32.40 3mug s PRO 119 CO 0.30 -1.19 0.01 -1.12 0.04 0.00 0.00 177.00 175.04 3mug s SER 120 N -4.22 5.22 -0.19 6.66 0.01 0.70 -4.94 113.70 116.94 3mug s SER 120 Ca 0.59 -0.02 -0.03 0.00 1.31 0.00 0.00 55.95 57.79 3mug s SER 120 Cb -0.12 -1.87 -0.01 0.00 0.21 0.00 0.00 66.02 64.22 3mug s SER 120 CO 0.53 0.17 -0.06 -0.69 0.41 0.00 0.00 173.24 173.60 3mug s VAL 121 N 0.36 3.44 0.03 3.43 1.01 -1.26 0.19 120.40 127.60 3mug s VAL 121 Ca -0.01 -0.49 0.08 0.00 0.00 0.00 0.00 61.98 61.56 3mug s VAL 121 Cb -0.13 -2.53 -0.02 0.00 0.00 0.00 0.00 36.38 33.69 3mug s VAL 121 CO 0.02 0.45 -0.23 -0.36 0.00 0.00 0.00 175.10 174.98 3mug s PHE 122 N 1.04 2.07 0.28 5.22 0.08 0.31 -4.97 117.98 122.01 3mug s PHE 122 Ca 0.01 -0.39 -0.28 0.00 0.12 0.00 0.00 56.93 56.38 3mug s PHE 122 Cb -0.15 -1.26 -0.09 0.00 -0.57 0.00 0.00 43.02 40.95 3mug s PHE 122 CO -0.00 0.07 0.94 -1.25 -0.10 0.00 0.00 175.22 174.88 3mug s PRO 123 N -1.03 4.71 -0.85 0.24 0.04 -1.26 -0.22 135.00 136.63 3mug s PRO 123 Ca 0.09 1.40 -0.05 0.00 0.04 0.00 0.00 61.00 62.49 3mug s PRO 123 Cb -0.09 -3.03 0.22 0.00 0.04 0.00 0.00 34.50 31.64 3mug s PRO 123 CO 0.01 0.39 0.75 -0.51 0.04 0.00 0.00 177.00 177.68 3mug s LEU 124 N -1.64 5.80 0.31 -3.56 1.43 -0.15 -4.83 118.68 116.03 3mug s LEU 124 Ca 0.46 -3.33 -0.30 0.00 -1.03 0.00 0.00 54.13 49.93 3mug s LEU 124 Cb -0.22 -1.99 -0.12 0.00 0.03 0.00 0.00 46.19 43.89 3mug s LEU 124 CO 0.28 -0.31 1.54 0.00 0.23 0.00 0.00 176.35 178.09 3mug n ALA 125 N 2.93 2.33 -1.75 4.21 0.00 -1.26 -1.39 120.51 125.58 3mug n ALA 125 Ca 0.17 0.37 -0.33 0.00 0.00 0.00 0.00 53.44 53.65 3mug n ALA 125 Cb 0.39 -2.43 -0.02 0.00 0.00 0.00 0.00 19.45 17.39 3mug n ALA 125 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3mug s PRO 126 N -0.92 3.64 0.19 0.00 0.04 -1.26 -4.92 135.00 131.76 3mug s PRO 126 Ca 0.61 1.29 -0.07 0.00 0.04 0.00 0.00 61.00 62.87 3mug s PRO 126 Cb -0.51 -2.07 0.03 0.00 0.04 0.00 0.00 34.50 31.99 3mug s PRO 126 CO 0.53 -0.56 0.37 -1.13 0.04 0.00 0.00 177.00 176.25 3mug n SER 127 N -1.37 -1.08 -0.25 6.66 3.41 -1.26 -3.97 113.62 115.76 3mug n SER 127 Ca 0.09 -1.77 -0.05 0.00 -0.26 0.00 0.00 58.87 56.88 3mug n SER 127 Cb 0.53 1.81 0.06 0.00 -0.26 0.00 0.00 64.21 66.35 3mug n SER 127 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 3mug h SER 128 N 0.95 0.77 -0.15 4.04 4.64 -1.96 -2.57 113.55 119.27 3mug h SER 128 Ca -0.16 -0.02 0.04 0.00 -0.47 0.00 0.00 61.79 61.19 3mug h SER 128 Cb 0.59 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 62.49 3mug h SER 128 CO 0.20 0.55 0.21 0.11 -0.87 0.00 0.00 176.83 177.04 3mug h LYS 129 N 0.91 0.00 -0.29 4.77 6.56 -1.99 -1.56 116.57 124.97 3mug h LYS 129 Ca 0.26 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.85 3mug h LYS 129 Cb -0.08 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.58 3mug h LYS 129 CO -0.07 0.00 0.00 -1.13 -2.06 0.00 0.00 179.45 176.19 3mug n SER 130 N -3.59 2.79 -4.61 0.86 3.41 -0.99 -4.97 113.62 106.53 3mug n SER 130 Ca 0.01 -1.87 -0.36 0.00 -0.26 0.00 0.00 58.87 56.39 3mug n SER 130 Cb 0.32 -0.19 -0.10 0.00 -0.26 0.00 0.00 64.21 63.98 3mug n SER 130 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3mug s THR 133 N -1.02 5.01 -0.26 6.66 2.01 -0.59 -0.34 115.64 127.11 3mug s THR 133 Ca 0.24 0.06 0.01 0.00 0.31 0.00 0.00 61.69 62.31 3mug s THR 133 Cb 0.13 -3.32 0.07 0.00 0.01 0.00 0.00 72.50 69.39 3mug s THR 133 CO 0.18 0.36 -0.04 -0.44 -0.69 0.00 0.00 174.62 173.99 3mug s SER 134 N 1.06 4.05 1.62 3.53 0.01 0.18 -4.98 113.70 119.17 3mug s SER 134 Ca 0.06 -1.35 0.00 0.00 1.31 0.00 0.00 55.95 55.97 3mug s SER 134 Cb -0.14 -1.26 0.00 0.00 0.21 0.00 0.00 66.02 64.83 3mug s SER 134 CO 0.04 -0.26 0.00 0.61 0.41 0.00 0.00 173.24 174.04 3mug n GLY 135 N 4.60 3.11 0.60 3.44 0.00 -1.26 -1.64 105.19 114.04 3mug n GLY 135 Ca -0.10 -0.03 0.13 0.00 0.00 0.00 0.00 46.02 46.02 3mug n GLY 135 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3mug n GLY 136 N 0.00 0.22 3.45 -0.02 0.00 -1.26 -4.94 105.19 102.65 3mug n GLY 136 Ca 0.00 -0.54 -0.31 0.00 0.00 0.00 0.00 46.02 45.17 3mug n GLY 136 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3mug s THR 137 N -2.15 2.79 -0.01 2.61 -4.23 -0.65 -0.70 115.64 113.30 3mug s THR 137 Ca 0.30 -1.16 0.05 0.00 -1.18 0.00 0.00 61.69 59.71 3mug s THR 137 Cb 0.20 -2.16 -0.01 0.00 1.34 0.00 0.00 72.50 71.86 3mug s THR 137 CO 0.39 0.36 -0.18 0.00 -0.54 0.00 0.00 174.62 174.64 3mug s ALA 138 N -0.91 1.47 -0.10 3.99 0.00 0.37 0.50 121.76 127.09 3mug s ALA 138 Ca 0.14 -0.77 -0.11 0.00 0.00 0.00 0.00 51.96 51.23 3mug s ALA 138 Cb -0.10 -0.37 -0.05 0.00 0.00 0.00 0.00 23.12 22.59 3mug s ALA 138 CO 0.05 0.36 0.24 0.00 0.00 0.00 0.00 175.76 176.41 3mug s ALA 139 N -0.42 3.76 0.04 0.00 0.00 0.54 -1.05 121.76 124.64 3mug s ALA 139 Ca 0.07 -0.49 -0.08 0.00 0.00 0.00 0.00 51.96 51.46 3mug s ALA 139 Cb -0.07 -2.18 -0.00 0.00 0.00 0.00 0.00 23.12 20.87 3mug s ALA 139 CO -0.01 0.45 0.16 -0.48 0.00 0.00 0.00 175.76 175.89 3mug s LEU 140 N -0.68 1.52 0.00 0.00 0.05 -0.59 -4.20 118.68 114.78 3mug s LEU 140 Ca 0.17 -0.46 0.00 0.00 0.05 0.00 0.00 54.13 53.90 3mug s LEU 140 Cb -0.13 0.85 0.00 0.00 -2.05 0.00 0.00 46.19 44.85 3mug s LEU 140 CO 0.06 -0.56 0.00 0.61 -0.55 0.00 0.00 176.35 175.91 3mug n GLY 141 N 0.62 2.61 2.87 -3.48 0.00 -0.49 -0.63 105.19 106.69 3mug n GLY 141 Ca -0.18 -1.04 -0.21 0.00 0.00 0.00 0.00 46.02 44.58 3mug n GLY 141 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3mug s LEU 143 N 1.22 4.13 -0.69 0.00 2.96 0.70 -2.09 118.68 124.90 3mug s LEU 143 Ca -0.06 0.35 -0.08 0.00 -0.22 0.00 0.00 54.13 54.12 3mug s LEU 143 Cb -0.14 -2.63 0.18 0.00 0.50 0.00 0.00 46.19 44.10 3mug s LEU 143 CO -0.02 -0.34 0.56 -0.69 -1.32 0.00 0.00 176.35 174.54 3mug s VAL 144 N 2.34 4.50 0.12 1.68 1.01 0.19 -0.53 120.40 129.71 3mug s VAL 144 Ca 0.20 -2.67 -0.04 0.00 0.00 0.00 0.00 61.98 59.47 3mug s VAL 144 Cb -0.15 -3.86 -0.05 0.00 0.00 0.00 0.00 36.38 32.31 3mug s VAL 144 CO 0.11 -0.93 0.35 -0.54 0.00 0.00 0.00 175.10 174.08 3mug s LYS 145 N 0.14 3.59 -0.89 2.72 1.02 0.13 -1.19 119.74 125.26 3mug s LYS 145 Ca 0.16 -0.13 -0.07 0.00 0.02 0.00 0.00 55.97 55.96 3mug s LYS 145 Cb -0.17 -2.89 0.01 0.00 -0.52 0.00 0.00 37.83 34.26 3mug s LYS 145 CO -0.05 0.50 0.64 -0.25 -0.92 0.00 0.00 175.35 175.27 3mug n ASP 146 N 0.19 -5.16 -4.57 2.83 8.00 -0.87 -0.22 116.55 116.76 3mug n ASP 146 Ca -0.03 -0.91 -0.27 0.00 0.71 0.00 0.00 54.79 54.29 3mug n ASP 146 Cb 0.52 -2.26 -0.11 0.00 -0.02 0.00 0.00 41.12 39.25 3mug n ASP 146 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 3mug s TYR 147 N -3.10 2.44 -0.28 1.24 -0.85 -0.58 -4.43 117.35 111.80 3mug s TYR 147 Ca 0.11 -0.55 -0.24 0.00 -0.52 0.00 0.00 57.07 55.87 3mug s TYR 147 Cb -0.05 -1.50 0.09 0.00 0.38 0.00 0.00 41.96 40.88 3mug s TYR 147 CO 0.89 0.54 0.83 0.12 -1.52 0.00 0.00 175.55 176.41 3mug s PHE 148 N -2.64 -0.70 0.72 -3.49 5.36 -0.46 -0.80 117.98 115.98 3mug s PHE 148 Ca 0.33 1.66 -0.07 0.00 -0.96 0.00 0.00 56.93 57.89 3mug s PHE 148 Cb 0.04 0.33 0.16 0.00 -0.34 0.00 0.00 43.02 43.21 3mug s PHE 148 CO 0.17 -0.34 0.98 -0.35 -1.46 0.00 0.00 175.22 174.23 3mug n PRO 149 N 2.67 -0.56 -0.24 10.12 -0.04 -1.26 -1.17 135.00 144.51 3mug n PRO 149 Ca -0.14 -1.99 0.03 0.00 -0.04 0.00 0.00 63.50 61.36 3mug n PRO 149 Cb 0.56 -0.86 0.08 0.00 -0.04 0.00 0.00 33.50 33.23 3mug n PRO 149 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 3mug n GLU 150 N -2.97 -0.07 -2.14 0.54 0.00 -1.26 -4.69 120.64 110.04 3mug n GLU 150 Ca 0.14 1.02 -0.40 0.00 0.00 0.00 0.00 57.16 57.92 3mug n GLU 150 Cb 0.49 -1.52 -0.03 0.00 0.00 0.00 0.00 31.44 30.38 3mug n GLU 150 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.13 175.88 3mug s PRO 151 N -5.79 2.93 -0.08 5.31 0.04 -1.26 -4.97 135.00 131.18 3mug s PRO 151 Ca -0.10 0.67 0.03 0.00 0.04 0.00 0.00 61.00 61.65 3mug s PRO 151 Cb 0.17 -4.28 -0.02 0.00 0.04 0.00 0.00 34.50 30.41 3mug s PRO 151 CO 0.50 -2.37 -0.17 0.08 0.04 0.00 0.00 177.00 175.09 3mug s VAL 152 N 7.83 2.78 -0.06 -0.36 1.01 -1.26 -4.19 120.40 126.15 3mug s VAL 152 Ca 0.64 -0.80 0.05 0.00 0.00 0.00 0.00 61.98 61.87 3mug s VAL 152 Cb -0.14 -2.10 -0.02 0.00 0.00 0.00 0.00 36.38 34.13 3mug s VAL 152 CO 0.24 0.56 -0.21 -0.89 0.00 0.00 0.00 175.10 174.80 3mug s THR 153 N -0.22 2.42 -0.06 3.92 2.01 0.26 -4.98 115.64 119.00 3mug s THR 153 Ca -0.00 -0.94 0.03 0.00 0.31 0.00 0.00 61.69 61.08 3mug s THR 153 Cb -0.13 -1.91 0.01 0.00 0.01 0.00 0.00 72.50 70.48 3mug s THR 153 CO 0.03 0.57 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.72 3mug s VAL 154 N -0.31 1.13 0.27 3.82 1.01 -1.26 -0.22 120.40 124.84 3mug s VAL 154 Ca 0.01 -0.50 0.06 0.00 0.00 0.00 0.00 61.98 61.55 3mug s VAL 154 Cb -0.13 -1.02 -0.06 0.00 0.00 0.00 0.00 36.38 35.18 3mug s VAL 154 CO 0.02 0.35 -0.05 -0.94 0.00 0.00 0.00 175.10 174.48 3mug s SER 156 N 0.50 2.56 -0.06 3.32 1.04 -0.20 -4.96 113.70 115.90 3mug s SER 156 Ca -0.11 -1.19 0.03 0.00 0.48 0.00 0.00 55.95 55.16 3mug s SER 156 Cb -0.14 -0.13 0.01 0.00 0.10 0.00 0.00 66.02 65.86 3mug s SER 156 CO 0.03 -0.37 -0.14 0.26 0.98 0.00 0.00 173.24 174.00 3mug s TRP 157 N -3.09 1.56 -1.51 5.02 0.52 -1.26 -0.23 118.94 119.96 3mug s TRP 157 Ca 0.29 -0.54 -0.13 0.00 0.02 0.00 0.00 56.10 55.74 3mug s TRP 157 Cb 0.04 -1.11 0.07 0.00 -1.15 0.00 0.00 33.47 31.32 3mug s TRP 157 CO 0.11 -0.25 1.01 0.09 0.02 0.00 0.00 176.95 177.94 3mug n ASN 162 N 3.58 -5.13 -1.56 2.95 4.13 0.24 -1.80 115.26 117.68 3mug n ASN 162 Ca -0.21 -0.73 -0.16 0.00 1.68 0.00 0.00 54.58 55.16 3mug n ASN 162 Cb 0.52 -4.08 -0.04 0.00 -1.54 0.00 0.00 39.78 34.64 3mug n ASN 162 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 3mug n SER 163 N -2.85 -4.94 0.00 6.41 7.64 -1.26 -2.54 113.62 116.08 3mug n SER 163 Ca 0.04 0.20 0.00 0.00 1.01 0.00 0.00 58.87 60.12 3mug n SER 163 Cb 0.53 -3.96 0.00 0.00 -1.01 0.00 0.00 64.21 59.77 3mug n SER 163 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3mug n GLY 164 N -0.98 1.66 0.32 0.23 0.00 -0.74 -4.95 105.19 100.71 3mug n GLY 164 Ca -0.18 0.00 0.21 0.00 0.00 0.00 0.00 46.02 46.05 3mug n GLY 164 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3mug h ALA 165 N 0.00 1.00 -3.20 4.61 0.00 -1.47 -3.39 119.26 116.81 3mug h ALA 165 Ca 0.00 -0.00 -0.67 0.00 0.00 0.00 0.00 54.91 54.24 3mug h ALA 165 Cb 0.00 -0.00 -0.33 0.00 0.00 0.00 0.00 17.79 17.46 3mug h ALA 165 CO 0.00 0.00 -0.79 -1.17 0.00 0.00 0.00 179.25 177.29 3mug s LEU 166 N -6.17 2.74 0.00 0.00 0.20 -0.94 -4.93 118.68 109.58 3mug s LEU 166 Ca -0.03 -0.75 0.00 0.00 0.69 0.00 0.00 54.13 54.04 3mug s LEU 166 Cb 0.11 -1.59 0.00 0.00 -0.43 0.00 0.00 46.19 44.28 3mug s LEU 166 CO 0.46 -0.06 0.00 0.35 -0.29 0.00 0.00 176.35 176.81 3mug n THR 167 N 4.65 0.00 -2.65 3.68 -2.24 -1.26 -4.04 114.28 112.42 3mug n THR 167 Ca -0.18 0.00 -0.43 0.00 -2.27 0.00 0.00 64.05 61.17 3mug n THR 167 Cb 0.48 -0.04 -0.02 0.00 -2.10 0.00 0.00 70.33 68.66 3mug n THR 167 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 3mug s SER 168 N -1.06 6.95 0.00 3.42 0.01 -1.26 -3.26 113.70 118.50 3mug s SER 168 Ca 0.00 1.08 0.00 0.00 1.31 0.00 0.00 55.95 58.34 3mug s SER 168 Cb 0.00 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.69 3mug s SER 168 CO 0.00 -0.85 0.00 0.61 0.41 0.00 0.00 173.24 173.41 3mug n GLY 169 N 3.81 0.42 3.72 3.44 0.00 -1.26 -4.71 105.19 110.60 3mug n GLY 169 Ca 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.72 3mug n GLY 169 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3mug s VAL 171 N -2.12 4.44 -0.07 1.61 1.01 -1.20 -3.10 120.40 120.97 3mug s VAL 171 Ca 0.00 1.88 -0.03 0.00 0.00 0.00 0.00 61.98 63.83 3mug s VAL 171 Cb 0.00 -4.20 0.04 0.00 0.00 0.00 0.00 36.38 32.22 3mug s VAL 171 CO 0.00 0.22 0.13 -2.28 0.00 0.00 0.00 175.10 173.16 3mug s HIS 172 N 0.51 -0.11 -0.27 5.22 2.46 0.23 -5.00 115.29 118.33 3mug s HIS 172 Ca 0.51 0.48 -0.07 0.00 0.47 0.00 0.00 55.06 56.46 3mug s HIS 172 Cb -0.25 -0.28 -0.01 0.00 -0.13 0.00 0.00 32.58 31.91 3mug s HIS 172 CO 0.30 -0.23 0.07 0.99 -2.47 0.00 0.00 174.74 173.40 3mug s THR 173 N 2.01 4.11 0.42 0.89 2.01 -1.26 -0.21 115.64 123.61 3mug s THR 173 Ca 0.01 -0.41 -0.22 0.00 0.31 0.00 0.00 61.69 61.38 3mug s THR 173 Cb -0.12 -3.00 -0.10 0.00 0.01 0.00 0.00 72.50 69.29 3mug s THR 173 CO -0.05 0.23 0.98 -0.36 -0.69 0.00 0.00 174.62 174.73 3mug s PHE 174 N 1.56 3.31 0.75 4.92 0.40 -0.21 -5.00 117.98 123.70 3mug s PHE 174 Ca 0.05 1.63 -0.15 0.00 -0.60 0.00 0.00 56.93 57.87 3mug s PHE 174 Cb -0.16 -2.93 0.05 0.00 0.51 0.00 0.00 43.02 40.49 3mug s PHE 174 CO 0.03 -0.25 1.21 -1.25 0.70 0.00 0.00 175.22 175.66 3mug s PRO 175 N -2.94 2.02 0.60 0.24 0.04 -1.26 -4.41 135.00 129.29 3mug s PRO 175 Ca 0.61 1.76 -0.16 0.00 0.04 0.00 0.00 61.00 63.24 3mug s PRO 175 Cb -0.13 -1.82 -0.03 0.00 0.04 0.00 0.00 34.50 32.56 3mug s PRO 175 CO 0.17 -1.93 1.07 0.00 0.04 0.00 0.00 177.00 176.36 3mug s ALA 176 N -2.03 2.68 -0.12 8.56 0.00 -1.26 -4.77 121.76 124.82 3mug s ALA 176 Ca 0.74 0.47 -0.02 0.00 0.00 0.00 0.00 51.96 53.15 3mug s ALA 176 Cb -0.29 -3.26 -0.03 0.00 0.00 0.00 0.00 23.12 19.54 3mug s ALA 176 CO 0.47 -0.89 -0.03 0.54 0.00 0.00 0.00 175.76 175.85 3mug s VAL 177 N -2.35 3.98 -0.28 0.00 0.11 0.22 -4.95 120.40 117.13 3mug s VAL 177 Ca 0.65 -0.35 -0.12 0.00 -2.93 0.00 0.00 61.98 59.23 3mug s VAL 177 Cb -0.18 -2.70 -0.04 0.00 -1.53 0.00 0.00 36.38 31.93 3mug s VAL 177 CO 0.36 0.55 0.26 -0.22 -3.33 0.00 0.00 175.10 172.72 3mug s LEU 178 N -0.26 4.04 0.62 2.54 2.96 -1.26 -2.02 118.68 125.29 3mug s LEU 178 Ca 0.05 0.09 -0.05 0.00 -0.22 0.00 0.00 54.13 53.99 3mug s LEU 178 Cb -0.13 -2.23 0.03 0.00 0.50 0.00 0.00 46.19 44.36 3mug s LEU 178 CO 0.02 -0.10 0.92 -1.10 -1.32 0.00 0.00 176.35 174.77 3mug s GLN 179 N 1.87 2.65 0.59 1.98 -0.21 -0.80 -4.98 119.66 120.75 3mug s GLN 179 Ca 0.10 -0.18 0.28 0.00 0.02 0.00 0.00 55.36 55.58 3mug s GLN 179 Cb -0.16 -2.27 1.60 0.00 1.00 0.00 0.00 33.01 33.18 3mug s GLN 179 CO 0.11 -0.86 2.05 0.66 -2.12 0.00 0.00 175.29 175.12 3mug h SER 180 N -0.27 0.00 -0.37 5.90 4.64 -1.98 -1.81 113.55 119.66 3mug h SER 180 Ca -0.45 0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 60.84 3mug h SER 180 Cb 1.28 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.35 3mug h SER 180 CO 0.60 0.00 0.12 0.77 -0.87 0.00 0.00 176.83 177.44 3mug h SER 182 N 0.00 0.59 0.00 4.97 4.64 -1.99 -3.47 113.55 118.30 3mug h SER 182 Ca 0.12 -0.09 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 3mug h SER 182 Cb 0.67 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 62.60 3mug h SER 182 CO -0.00 0.58 0.00 0.61 -0.87 0.00 0.00 176.83 177.15 3mug n GLY 183 N -1.01 0.90 3.67 -0.77 0.00 -0.68 -4.69 105.19 102.61 3mug n GLY 183 Ca 0.03 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.77 3mug n GLY 183 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3mug s LEU 184 N 0.00 3.35 0.26 0.99 1.43 -1.26 -4.56 118.68 118.89 3mug s LEU 184 Ca 0.00 -0.33 0.05 0.00 -1.03 0.00 0.00 54.13 52.81 3mug s LEU 184 Cb 0.00 -2.03 -0.03 0.00 0.03 0.00 0.00 46.19 44.16 3mug s LEU 184 CO 0.00 0.11 0.39 -0.31 0.23 0.00 0.00 176.35 176.77 3mug s TYR 185 N -1.60 3.44 -0.02 0.29 1.51 0.02 -1.90 117.35 119.08 3mug s TYR 185 Ca 0.27 0.01 -0.07 0.00 -1.01 0.00 0.00 57.07 56.27 3mug s TYR 185 Cb -0.10 -1.63 0.01 0.00 -0.11 0.00 0.00 41.96 40.13 3mug s TYR 185 CO 0.18 0.38 0.15 -1.12 -1.11 0.00 0.00 175.55 174.04 3mug s SER 186 N -4.00 -0.05 0.13 2.29 0.01 -0.86 -1.53 113.70 109.70 3mug s SER 186 Ca 0.35 -0.00 -0.11 0.00 1.31 0.00 0.00 55.95 57.51 3mug s SER 186 Cb -0.09 0.26 0.00 0.00 0.21 0.00 0.00 66.02 66.40 3mug s SER 186 CO 0.30 -0.26 0.28 -0.22 0.41 0.00 0.00 173.24 173.75 3mug s LEU 187 N -0.84 1.01 0.05 2.44 0.20 -0.33 -0.61 118.68 120.59 3mug s LEU 187 Ca -0.09 -0.67 0.04 0.00 0.69 0.00 0.00 54.13 54.10 3mug s LEU 187 Cb -0.05 1.29 -0.02 0.00 -0.43 0.00 0.00 46.19 46.98 3mug s LEU 187 CO 0.01 -0.83 -0.11 -0.44 -0.29 0.00 0.00 176.35 174.69 3mug s SER 188 N -2.89 1.30 -0.07 3.68 0.01 -1.26 -0.64 113.70 113.83 3mug s SER 188 Ca 0.09 -0.54 0.00 0.00 1.31 0.00 0.00 55.95 56.81 3mug s SER 188 Cb 0.03 -0.02 0.02 0.00 0.21 0.00 0.00 66.02 66.26 3mug s SER 188 CO -0.07 -0.11 -0.06 -0.55 0.41 0.00 0.00 173.24 172.87 3mug s SER 189 N -1.52 1.47 0.19 2.44 0.15 -0.89 -1.04 113.70 114.50 3mug s SER 189 Ca -0.05 -0.18 0.11 0.00 0.70 0.00 0.00 55.95 56.53 3mug s SER 189 Cb -0.09 -0.59 -0.04 0.00 -1.71 0.00 0.00 66.02 63.58 3mug s SER 189 CO 0.01 -0.08 -0.24 0.68 1.20 0.00 0.00 173.24 174.82 3mug s VAL 190 N 1.24 2.34 0.01 4.45 -7.23 0.70 -1.02 120.40 120.88 3mug s VAL 190 Ca -0.05 -2.03 0.00 0.00 -1.81 0.00 0.00 61.98 58.09 3mug s VAL 190 Cb -0.14 -2.12 -0.01 0.00 0.56 0.00 0.00 36.38 34.68 3mug s VAL 190 CO -0.02 -0.13 -0.02 0.54 -0.31 0.00 0.00 175.10 175.17 3mug s VAL 191 N -1.69 0.08 -0.21 1.32 0.11 0.20 -0.60 120.40 119.60 3mug s VAL 191 Ca 0.21 -0.37 -0.06 0.00 -2.93 0.00 0.00 61.98 58.83 3mug s VAL 191 Cb -0.08 -0.14 -0.03 0.00 -1.53 0.00 0.00 36.38 34.60 3mug s VAL 191 CO 0.10 -0.18 0.03 0.42 -3.33 0.00 0.00 175.10 172.14 3mug s THR 192 N -0.56 4.20 0.23 5.04 -4.23 -1.18 -1.54 115.64 117.59 3mug s THR 192 Ca -0.06 -0.23 0.07 0.00 -1.18 0.00 0.00 61.69 60.29 3mug s THR 192 Cb -0.04 -2.92 -0.05 0.00 1.34 0.00 0.00 72.50 70.83 3mug s THR 192 CO -0.00 0.40 -0.10 0.68 -0.54 0.00 0.00 174.62 175.06 3mug s VAL 193 N 1.10 1.59 0.24 2.29 -7.23 -0.21 -4.72 120.40 113.45 3mug s VAL 193 Ca 0.03 -2.15 -0.30 0.00 -1.81 0.00 0.00 61.98 57.75 3mug s VAL 193 Cb -0.14 -2.20 -0.09 0.00 0.56 0.00 0.00 36.38 34.50 3mug s VAL 193 CO 0.02 -0.47 1.20 -2.16 -0.31 0.00 0.00 175.10 173.38 3mug s PRO 194 N -3.70 4.50 0.58 4.82 0.04 -1.26 -0.48 135.00 139.49 3mug s PRO 194 Ca 0.25 1.93 0.27 0.00 0.04 0.00 0.00 61.00 63.50 3mug s PRO 194 Cb 0.02 -3.19 1.69 0.00 0.04 0.00 0.00 34.50 33.05 3mug s PRO 194 CO 0.08 -0.04 2.20 0.66 0.04 0.00 0.00 177.00 179.95 3mug h SER 195 N 4.54 0.00 -0.54 6.66 4.64 -1.23 -1.93 113.55 125.68 3mug h SER 195 Ca -0.46 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 60.82 3mug h SER 195 Cb 1.22 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.28 3mug h SER 195 CO 0.71 0.00 0.18 0.28 -0.87 0.00 0.00 176.83 177.13 3mug h SER 196 N 0.00 0.82 0.63 4.97 0.02 -1.91 -3.08 113.55 115.00 3mug h SER 196 Ca 0.02 -0.13 -0.08 0.00 -0.84 0.00 0.00 61.79 60.76 3mug h SER 196 Cb 0.13 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.44 3mug h SER 196 CO -0.00 0.78 -0.39 0.77 -1.14 0.00 0.00 176.83 176.85 3mug h SER 197 N 0.86 0.00 -2.34 3.07 4.64 -1.73 -3.42 113.55 114.63 3mug h SER 197 Ca 0.19 0.00 -0.54 0.00 -0.47 0.00 0.00 61.79 60.97 3mug h SER 197 Cb 0.25 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.36 3mug h SER 197 CO -0.01 0.39 1.26 -0.76 -0.87 0.00 0.00 176.83 176.84 3mug s LEU 198 N -7.47 4.29 0.00 5.97 1.02 -1.17 0.46 118.68 121.78 3mug s LEU 198 Ca -0.01 2.53 0.00 0.00 0.02 0.00 0.00 54.13 56.67 3mug s LEU 198 Cb 0.12 -3.53 0.00 0.00 0.02 0.00 0.00 46.19 42.81 3mug s LEU 198 CO 0.70 -1.17 0.00 0.61 0.02 0.00 0.00 176.35 176.50 3mug n GLY 199 N 4.69 2.04 0.64 -3.19 0.00 -1.26 -4.86 105.19 103.24 3mug n GLY 199 Ca 0.21 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.18 3mug n GLY 199 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3mug n THR 200 N -0.23 1.26 -2.61 2.61 -2.24 0.16 -5.05 114.28 108.18 3mug n THR 200 Ca 0.00 0.23 -0.41 0.00 -2.27 0.00 0.00 64.05 61.61 3mug n THR 200 Cb 0.00 -1.88 -0.05 0.00 -2.10 0.00 0.00 70.33 66.30 3mug n THR 200 CO 0.00 0.00 0.00 -1.58 -0.57 0.00 0.00 175.07 172.92 3mug s GLN 203 N -2.37 4.70 -0.12 -0.78 -0.44 0.17 -5.06 119.66 115.77 3mug s GLN 203 Ca -0.13 1.63 -0.14 0.00 -2.50 0.00 0.00 55.36 54.22 3mug s GLN 203 Cb 0.02 -3.27 -0.05 0.00 -1.64 0.00 0.00 33.01 28.07 3mug s GLN 203 CO 0.19 0.26 0.33 0.95 0.50 0.00 0.00 175.29 177.52 3mug s THR 205 N -0.71 5.25 -0.15 -0.34 -4.23 -1.26 -4.71 115.64 109.49 3mug s THR 205 Ca 0.45 0.64 0.01 0.00 -1.18 0.00 0.00 61.69 61.61 3mug s THR 205 Cb -0.28 -3.66 -0.00 0.00 1.34 0.00 0.00 72.50 69.90 3mug s THR 205 CO 0.35 0.43 -0.17 -0.31 -0.54 0.00 0.00 174.62 174.39 3mug s TYR 206 N 0.07 2.76 -0.06 3.99 2.02 -1.26 -4.99 117.35 119.87 3mug s TYR 206 Ca 0.19 -1.06 0.02 0.00 -0.37 0.00 0.00 57.07 55.85 3mug s TYR 206 Cb -0.14 -1.87 0.02 0.00 -0.40 0.00 0.00 41.96 39.57 3mug s TYR 206 CO 0.07 -0.47 -0.09 0.42 -1.57 0.00 0.00 175.55 173.90 3mug s ILE 207 N 0.76 0.93 -0.09 2.71 1.01 -1.26 -0.37 121.20 124.89 3mug s ILE 207 Ca -0.07 -0.35 -0.11 0.00 0.00 0.00 0.00 60.65 60.13 3mug s ILE 207 Cb -0.15 -0.89 -0.05 0.00 0.01 0.00 0.00 42.46 41.38 3mug s ILE 207 CO 0.00 0.31 0.25 0.00 0.00 0.00 0.00 174.94 175.51 3mug s ASN 209 N -0.74 5.34 -0.08 0.00 -0.87 0.68 -1.42 114.94 117.84 3mug s ASN 209 Ca 0.18 -1.89 -0.14 0.00 -1.57 0.00 0.00 52.86 49.44 3mug s ASN 209 Cb -0.14 -1.87 -0.05 0.00 -0.02 0.00 0.00 41.25 39.18 3mug s ASN 209 CO 0.07 -0.54 0.35 -0.69 -2.57 0.00 0.00 177.10 173.72 3mug s VAL 210 N 1.22 5.19 -0.07 1.60 1.01 0.50 -1.04 120.40 128.82 3mug s VAL 210 Ca 0.06 0.69 -0.00 0.00 0.00 0.00 0.00 61.98 62.73 3mug s VAL 210 Cb -0.23 -3.67 0.02 0.00 0.00 0.00 0.00 36.38 32.51 3mug s VAL 210 CO -0.03 0.49 -0.03 0.21 0.00 0.00 0.00 175.10 175.74 3mug s ASN 211 N -0.33 1.42 -0.67 3.32 3.84 0.69 -0.78 114.94 122.43 3mug s ASN 211 Ca 0.21 -0.13 0.05 0.00 0.21 0.00 0.00 52.86 53.20 3mug s ASN 211 Cb -0.15 -0.50 0.16 0.00 -0.55 0.00 0.00 41.25 40.22 3mug s ASN 211 CO 0.09 -0.13 0.45 -2.28 -2.79 0.00 0.00 177.10 172.44 3mug s HIS 212 N 1.53 3.42 0.34 0.43 5.65 -0.02 -0.57 115.29 126.07 3mug s HIS 212 Ca -0.01 -3.28 0.11 0.00 0.25 0.00 0.00 55.06 52.13 3mug s HIS 212 Cb -0.13 -2.66 0.88 0.00 -1.18 0.00 0.00 32.58 29.49 3mug s HIS 212 CO -0.04 -0.59 1.78 1.57 -0.65 0.00 0.00 174.74 176.82 3mug h LYS 213 N 5.59 0.60 -0.05 2.88 -0.00 -1.79 -1.83 116.57 121.96 3mug h LYS 213 Ca 0.11 -0.04 0.01 0.00 -0.00 0.00 0.00 60.65 60.74 3mug h LYS 213 Cb 0.78 -0.13 -0.00 0.00 -0.00 0.00 0.00 32.23 32.87 3mug h LYS 213 CO 0.70 0.39 0.04 -1.35 -0.00 0.00 0.00 179.45 179.24 3mug h PRO 214 N 0.61 0.00 -0.01 0.07 0.11 -1.92 -2.43 132.00 128.43 3mug h PRO 214 Ca 0.57 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.68 3mug h PRO 214 Cb 1.10 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.21 3mug h PRO 214 CO -0.35 0.00 -0.07 -1.13 -0.21 0.00 0.00 178.00 176.24 3mug n SER 215 N -4.24 1.85 -3.10 -2.05 3.41 -0.92 -5.00 113.62 103.57 3mug n SER 215 Ca -0.02 -1.43 -0.23 0.00 -0.26 0.00 0.00 58.87 56.94 3mug n SER 215 Cb 0.14 0.14 0.04 0.00 -0.26 0.00 0.00 64.21 64.27 3mug n SER 215 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3mug n ASN 216 N 0.44 -6.01 -4.68 4.04 4.13 -0.73 -4.95 115.26 107.49 3mug n ASN 216 Ca 0.07 -0.32 -0.35 0.00 1.68 0.00 0.00 54.58 55.66 3mug n ASN 216 Cb 0.30 -4.85 -0.09 0.00 -1.54 0.00 0.00 39.78 33.60 3mug n ASN 216 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 3mug s THR 217 N -3.18 5.10 -0.08 3.41 2.01 -1.04 -5.00 115.64 116.86 3mug s THR 217 Ca 0.34 0.08 0.03 0.00 0.31 0.00 0.00 61.69 62.45 3mug s THR 217 Cb -0.15 -3.32 0.01 0.00 0.01 0.00 0.00 72.50 69.05 3mug s THR 217 CO 0.42 0.45 -0.17 -0.54 -0.69 0.00 0.00 174.62 174.09 3mug s LYS 218 N 0.40 2.26 -0.09 4.92 1.02 -1.26 -0.84 119.74 126.14 3mug s LYS 218 Ca 0.06 -0.60 0.01 0.00 0.02 0.00 0.00 55.97 55.46 3mug s LYS 218 Cb -0.12 -1.79 0.02 0.00 -0.52 0.00 0.00 37.83 35.42 3mug s LYS 218 CO -0.01 0.07 -0.12 0.08 -0.92 0.00 0.00 175.35 174.45 3mug s VAL 219 N 0.59 1.24 -0.31 3.17 1.01 0.04 -5.00 120.40 121.13 3mug s VAL 219 Ca -0.15 -0.49 -0.03 0.00 0.00 0.00 0.00 61.98 61.30 3mug s VAL 219 Cb -0.16 -1.16 0.05 0.00 0.00 0.00 0.00 36.38 35.10 3mug s VAL 219 CO 0.05 0.39 0.04 -1.81 0.00 0.00 0.00 175.10 173.76 3mug s ASP 220 N 1.03 5.02 -0.14 3.32 1.01 -1.26 -0.37 116.67 125.28 3mug s ASP 220 Ca -0.07 -1.26 0.00 0.00 0.71 0.00 0.00 52.55 51.93 3mug s ASP 220 Cb -0.15 -1.76 -0.01 0.00 1.01 0.00 0.00 42.92 42.01 3mug s ASP 220 CO -0.01 -0.29 -0.14 -0.75 0.21 0.00 0.00 175.17 174.19 3mug s LYS 221 N 1.29 3.31 -0.15 8.23 2.47 -0.51 -4.95 119.74 129.44 3mug s LYS 221 Ca -0.04 -0.71 -0.25 0.00 -1.56 0.00 0.00 55.97 53.41 3mug s LYS 221 Cb -0.20 -2.63 -0.02 0.00 -1.46 0.00 0.00 37.83 33.52 3mug s LYS 221 CO -0.00 0.12 0.79 0.50 0.16 0.00 0.00 175.35 176.92 3mug s ARG 222 N 0.57 4.32 -0.36 4.03 3.00 -1.26 -0.95 118.95 128.32 3mug s ARG 222 Ca -0.09 0.96 -0.12 0.00 -1.00 0.00 0.00 55.73 55.48 3mug s ARG 222 Cb -0.16 -3.54 0.00 0.00 0.00 0.00 0.00 34.95 31.25 3mug s ARG 222 CO 0.03 -0.23 0.23 0.08 0.00 0.00 0.00 175.30 175.41 3mug s VAL 225 N 1.81 5.00 0.10 7.11 1.01 0.50 -4.94 120.40 130.99 3mug s VAL 225 Ca 0.38 -0.48 0.07 0.00 0.00 0.00 0.00 61.98 61.94 3mug s VAL 225 Cb -0.17 -3.66 -0.03 0.00 0.00 0.00 0.00 36.38 32.52 3mug s VAL 225 CO 0.14 -0.10 -0.18 -1.61 0.00 0.00 0.00 175.10 173.35 3mug s GLU 226 N 1.66 1.03 0.60 2.72 8.01 -1.26 -4.27 118.70 127.19 3mug s GLU 226 Ca 0.05 -1.14 -0.18 0.00 0.01 0.00 0.00 54.97 53.71 3mug s GLU 226 Cb -0.18 -1.14 -0.03 0.00 -4.31 0.00 0.00 34.13 28.47 3mug s GLU 226 CO 0.09 0.25 1.18 -2.14 0.01 0.00 0.00 175.26 174.65 3mug s PRO 227 N -2.07 2.97 0.48 0.39 0.02 -1.26 -4.54 135.00 130.99 3mug s PRO 227 Ca 0.05 1.71 -0.03 0.00 0.02 0.00 0.00 61.00 62.76 3mug s PRO 227 Cb -0.09 -1.94 0.10 0.00 0.02 0.00 0.00 34.50 32.59 3mug s PRO 227 CO 0.04 -1.17 0.65 0.36 -0.33 0.00 0.00 177.00 176.54 3mug n LYS 228 N -1.72 -0.07 0.00 5.54 0.00 -1.25 -5.01 118.16 115.64 3mug n LYS 228 Ca 0.13 -1.52 0.08 0.00 -0.00 0.00 0.00 58.31 56.99 3mug n LYS 228 Cb 0.50 -0.51 0.06 0.00 -0.00 0.00 0.00 35.03 35.09 3mug n LYS 228 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85