#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mrf s GLN 3 N 0.00 0.19 -0.41 5.55 -2.07 -0.48 -4.96 119.66 117.48 1mrf s GLN 3 Ca 0.00 0.57 -0.03 0.00 -1.82 0.00 0.00 55.36 54.08 1mrf s GLN 3 Cb 0.00 -0.11 0.11 0.00 -1.09 0.00 0.00 33.01 31.92 1mrf s GLN 3 CO 0.00 -0.19 0.20 -0.51 -1.32 0.00 0.00 175.29 173.47 1mrf s LEU 4 N 1.50 5.24 -0.05 2.60 1.43 -1.26 -1.45 118.68 126.69 1mrf s LEU 4 Ca -0.07 -2.04 -0.30 0.00 -1.03 0.00 0.00 54.13 50.69 1mrf s LEU 4 Cb -0.11 -1.82 -0.03 0.00 0.03 0.00 0.00 46.19 44.26 1mrf s LEU 4 CO -0.08 -0.54 1.20 0.00 0.23 0.00 0.00 176.35 177.16 1mrf s GLN 5 N 1.13 4.36 -0.02 1.70 1.03 0.32 -4.17 119.66 124.01 1mrf s GLN 5 Ca 0.08 1.68 0.06 0.00 0.04 0.00 0.00 55.36 57.22 1mrf s GLN 5 Cb -0.23 -3.54 -0.01 0.00 0.03 0.00 0.00 33.01 29.26 1mrf s GLN 5 CO -0.04 -0.43 -0.18 -0.65 -2.54 0.00 0.00 175.29 171.44 1mrf s GLN 6 N 2.13 1.51 0.00 9.60 -0.21 -1.26 -0.60 119.66 130.82 1mrf s GLN 6 Ca 0.56 -0.66 0.00 0.00 0.02 0.00 0.00 55.36 55.28 1mrf s GLN 6 Cb -0.25 -1.45 0.00 0.00 1.00 0.00 0.00 33.01 32.31 1mrf s GLN 6 CO 0.22 0.39 0.13 0.43 -2.12 0.00 0.00 175.29 174.35 1mrf n SER 7 N 2.65 0.00 0.00 5.90 7.64 -1.25 -4.81 113.62 123.75 1mrf n SER 7 Ca -0.15 0.13 0.00 0.00 1.01 0.00 0.00 58.87 59.86 1mrf n SER 7 Cb 0.54 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.74 1mrf n SER 7 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1mrf n GLY 8 N -0.57 3.62 3.49 0.23 0.00 -1.26 -5.03 105.19 105.67 1mrf n GLY 8 Ca 0.00 -0.58 -0.16 0.00 0.00 0.00 0.00 46.02 45.28 1mrf n GLY 8 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mrf s ALA 9 N 0.00 -1.72 -0.13 4.61 0.00 -1.26 -1.46 121.76 121.80 1mrf s ALA 9 Ca 0.00 1.07 -0.13 0.00 0.00 0.00 0.00 51.96 52.90 1mrf s ALA 9 Cb 0.00 0.26 0.04 0.00 0.00 0.00 0.00 23.12 23.42 1mrf s ALA 9 CO 0.00 -0.49 0.37 -1.21 0.00 0.00 0.00 175.76 174.43 1mrf s GLU 10 N -1.99 0.47 -0.10 0.00 0.41 -0.38 -4.90 118.70 112.20 1mrf s GLU 10 Ca -0.07 0.44 0.03 0.00 -0.41 0.00 0.00 54.97 54.96 1mrf s GLU 10 Cb -0.00 0.23 0.01 0.00 -1.78 0.00 0.00 34.13 32.58 1mrf s GLU 10 CO 0.03 -0.07 -0.19 -1.17 -0.49 0.00 0.00 175.26 173.37 1mrf s LEU 11 N 0.02 1.91 0.02 1.80 0.20 -1.26 -0.53 118.68 120.85 1mrf s LEU 11 Ca -0.02 -0.48 -0.02 0.00 0.69 0.00 0.00 54.13 54.30 1mrf s LEU 11 Cb -0.03 -1.22 -0.02 0.00 -0.43 0.00 0.00 46.19 44.49 1mrf s LEU 11 CO 0.01 0.09 0.01 0.68 -0.29 0.00 0.00 176.35 176.85 1mrf s VAL 12 N 0.65 0.12 0.35 1.68 -7.23 0.10 -4.97 120.40 111.10 1mrf s VAL 12 Ca -0.13 -1.01 -0.22 0.00 -1.81 0.00 0.00 61.98 58.80 1mrf s VAL 12 Cb -0.16 -0.53 -0.10 0.00 0.56 0.00 0.00 36.38 36.15 1mrf s VAL 12 CO 0.03 -0.56 0.90 -0.54 -0.31 0.00 0.00 175.10 174.63 1mrf s LYS 13 N -1.91 4.36 0.72 4.82 1.02 -1.25 -0.13 119.74 127.37 1mrf s LYS 13 Ca -0.11 1.14 -0.16 0.00 0.02 0.00 0.00 55.97 56.85 1mrf s LYS 13 Cb -0.06 -2.53 -0.04 0.00 -0.52 0.00 0.00 37.83 34.67 1mrf s LYS 13 CO -0.02 0.16 0.47 -2.30 -0.92 0.00 0.00 175.35 172.74 1mrf n PRO 14 N 0.03 0.27 0.00 -1.68 -0.02 -1.26 -1.85 135.00 130.49 1mrf n PRO 14 Ca 0.04 0.13 0.00 0.00 -2.02 0.00 0.00 63.50 61.64 1mrf n PRO 14 Cb 0.52 -1.77 0.00 0.00 -0.02 0.00 0.00 33.50 32.22 1mrf n PRO 14 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1mrf n GLY 15 N 1.72 2.06 3.67 -1.23 0.00 0.01 -4.86 105.19 106.56 1mrf n GLY 15 Ca 0.10 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 1mrf n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mrf s ALA 16 N -0.28 0.97 0.08 4.61 0.00 -0.77 -3.84 121.76 122.54 1mrf s ALA 16 Ca 0.00 -0.74 0.09 0.00 0.00 0.00 0.00 51.96 51.31 1mrf s ALA 16 Cb 0.00 -2.97 -0.04 0.00 0.00 0.00 0.00 23.12 20.12 1mrf s ALA 16 CO 0.00 -3.12 -0.21 -1.12 0.00 0.00 0.00 175.76 171.31 1mrf s SER 17 N -3.85 3.62 0.07 0.00 0.01 -1.26 -2.48 113.70 109.81 1mrf s SER 17 Ca 0.69 -0.56 0.05 0.00 1.31 0.00 0.00 55.95 57.43 1mrf s SER 17 Cb -0.13 -0.46 -0.03 0.00 0.21 0.00 0.00 66.02 65.62 1mrf s SER 17 CO 0.56 0.22 -0.13 0.54 0.41 0.00 0.00 173.24 174.84 1mrf s VAL 18 N -1.00 1.00 -0.26 3.43 0.11 -1.14 -5.01 120.40 117.53 1mrf s VAL 18 Ca 0.15 -1.30 0.01 0.00 -2.93 0.00 0.00 61.98 57.91 1mrf s VAL 18 Cb -0.10 -1.02 0.07 0.00 -1.53 0.00 0.00 36.38 33.80 1mrf s VAL 18 CO 0.06 -0.28 -0.01 -0.75 -3.33 0.00 0.00 175.10 170.80 1mrf s LYS 19 N -1.80 1.36 0.26 1.54 2.20 -1.26 -1.37 119.74 120.67 1mrf s LYS 19 Ca -0.03 -1.07 -0.09 0.00 -0.36 0.00 0.00 55.97 54.43 1mrf s LYS 19 Cb -0.09 -2.52 -0.07 0.00 -1.51 0.00 0.00 37.83 33.64 1mrf s LYS 19 CO 0.02 -0.71 0.58 -0.51 -0.36 0.00 0.00 175.35 174.36 1mrf s LEU 20 N 1.41 4.10 0.08 5.43 2.01 0.33 -4.93 118.68 127.12 1mrf s LEU 20 Ca -0.01 0.90 0.08 0.00 0.01 0.00 0.00 54.13 55.12 1mrf s LEU 20 Cb -0.18 -3.69 -0.03 0.00 0.01 0.00 0.00 46.19 42.29 1mrf s LEU 20 CO -0.10 -0.14 -0.22 -0.94 1.01 0.00 0.00 176.35 175.97 1mrf s SER 21 N -2.63 2.62 -0.17 2.29 1.04 -1.26 -1.62 113.70 113.96 1mrf s SER 21 Ca 0.47 -0.62 -0.01 0.00 0.48 0.00 0.00 55.95 56.27 1mrf s SER 21 Cb -0.11 -0.18 0.05 0.00 0.10 0.00 0.00 66.02 65.88 1mrf s SER 21 CO 0.24 0.12 -0.02 0.00 0.98 0.00 0.00 173.24 174.56 1mrf s LYS 23 N 1.69 3.14 -0.03 0.00 3.01 0.23 -0.17 119.74 127.60 1mrf s LYS 23 Ca -0.00 -0.75 -0.19 0.00 -1.01 0.00 0.00 55.97 54.01 1mrf s LYS 23 Cb -0.16 -3.95 -0.05 0.00 -1.01 0.00 0.00 37.83 32.66 1mrf s LYS 23 CO -0.07 -0.80 0.55 0.00 0.51 0.00 0.00 175.35 175.54 1mrf s ALA 24 N 2.05 3.50 0.19 5.17 0.00 -0.50 -0.52 121.76 131.66 1mrf s ALA 24 Ca 0.11 -0.04 -0.10 0.00 0.00 0.00 0.00 51.96 51.93 1mrf s ALA 24 Cb -0.17 -2.69 -0.01 0.00 0.00 0.00 0.00 23.12 20.25 1mrf s ALA 24 CO 0.13 0.15 0.34 0.45 0.00 0.00 0.00 175.76 176.82 1mrf s SER 25 N -0.04 -0.01 0.00 0.00 0.15 -0.53 -4.81 113.70 108.46 1mrf s SER 25 Ca 0.29 -0.91 0.00 0.00 0.70 0.00 0.00 55.95 56.03 1mrf s SER 25 Cb -0.17 0.48 0.00 0.00 -1.71 0.00 0.00 66.02 64.62 1mrf s SER 25 CO 0.15 -0.97 0.00 0.61 1.20 0.00 0.00 173.24 174.24 1mrf n GLY 26 N -0.27 0.46 3.62 9.45 0.00 -1.26 -1.39 105.19 115.79 1mrf n GLY 26 Ca -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.94 1mrf n GLY 26 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1mrf s TYR 27 N -1.95 -0.14 -0.59 1.61 1.13 -1.26 -4.25 117.35 111.89 1mrf s TYR 27 Ca 0.00 0.01 -0.27 0.00 -1.41 0.00 0.00 57.07 55.40 1mrf s TYR 27 Cb 0.00 0.56 -0.02 0.00 -1.10 0.00 0.00 41.96 41.39 1mrf s TYR 27 CO 0.00 -0.42 1.88 0.99 -2.51 0.00 0.00 175.55 175.49 1mrf s THR 28 N -2.73 3.35 0.27 -3.49 2.01 -1.26 -4.85 115.64 108.94 1mrf s THR 28 Ca 0.11 0.22 -0.09 0.00 0.31 0.00 0.00 61.69 62.23 1mrf s THR 28 Cb 0.01 -3.88 0.42 0.00 0.01 0.00 0.00 72.50 69.06 1mrf s THR 28 CO -0.04 -0.84 1.57 0.15 -0.69 0.00 0.00 174.62 174.77 1mrf h PHE 29 N 15.00 -0.56 -0.00 4.92 3.57 -1.95 0.25 116.94 138.17 1mrf h PHE 29 Ca -0.26 0.09 0.00 0.00 3.53 0.00 0.00 57.97 61.32 1mrf h PHE 29 Cb 1.17 0.40 -0.00 0.00 2.79 0.00 0.00 35.95 40.30 1mrf h PHE 29 CO 1.03 -0.41 0.00 1.15 -2.23 0.00 0.00 178.31 177.85 1mrf h THR 30 N -0.00 0.47 0.00 4.41 2.02 -1.88 -3.16 112.91 114.76 1mrf h THR 30 Ca 0.45 0.00 -0.02 0.00 0.77 0.00 0.00 66.41 67.61 1mrf h THR 30 Cb 0.70 1.00 -0.00 0.00 -1.74 0.00 0.00 68.15 68.10 1mrf h THR 30 CO -0.99 0.00 -0.10 0.28 0.37 0.00 0.00 175.52 175.07 1mrf h SER 31 N 0.00 0.00 -4.43 4.18 0.02 -0.88 -3.36 113.55 109.08 1mrf h SER 31 Ca 0.00 0.00 -0.33 0.00 -0.84 0.00 0.00 61.79 60.62 1mrf h SER 31 Cb 0.00 0.00 -0.19 0.00 0.14 0.00 0.00 62.40 62.36 1mrf h SER 31 CO -0.00 0.10 -0.74 -0.31 -1.14 0.00 0.00 176.83 174.74 1mrf s TYR 32 N -4.09 1.05 0.07 3.45 2.02 -1.20 -5.11 117.35 113.54 1mrf s TYR 32 Ca -0.02 -0.61 -0.30 0.00 -0.37 0.00 0.00 57.07 55.77 1mrf s TYR 32 Cb 0.12 -0.58 -0.05 0.00 -0.40 0.00 0.00 41.96 41.06 1mrf s TYR 32 CO 0.57 0.00 0.95 -1.58 -1.57 0.00 0.00 175.55 173.92 1mrf s TRP 33 N -2.18 3.75 0.03 2.71 0.52 -1.26 -4.41 118.94 118.11 1mrf s TRP 33 Ca 0.03 1.74 -0.23 0.00 0.02 0.00 0.00 56.10 57.66 1mrf s TRP 33 Cb -0.05 -3.06 -0.06 0.00 -1.15 0.00 0.00 33.47 29.16 1mrf s TRP 33 CO 0.00 0.14 0.68 1.41 0.02 0.00 0.00 176.95 179.20 1mrf s MET 34 N 0.34 4.41 0.41 4.98 -2.45 -0.53 -4.48 119.30 121.98 1mrf s MET 34 Ca 0.48 0.91 0.07 0.00 -1.25 0.00 0.00 55.69 55.90 1mrf s MET 34 Cb -0.22 -3.34 -0.06 0.00 1.25 0.00 0.00 34.83 32.46 1mrf s MET 34 CO 0.29 0.35 0.15 -0.65 1.05 0.00 0.00 175.02 176.21 1mrf s GLN 35 N -0.22 2.18 -0.07 4.11 -1.52 -0.25 -1.40 119.66 122.49 1mrf s GLN 35 Ca 0.35 -1.89 -0.04 0.00 -1.95 0.00 0.00 55.36 51.83 1mrf s GLN 35 Cb -0.20 -1.93 0.03 0.00 -0.22 0.00 0.00 33.01 30.70 1mrf s GLN 35 CO 0.20 -0.11 0.16 -1.58 -0.25 0.00 0.00 175.29 173.72 1mrf s TRP 36 N -2.62 -0.18 0.07 0.91 0.52 -0.78 -1.42 118.94 115.44 1mrf s TRP 36 Ca 0.40 0.50 0.05 0.00 0.02 0.00 0.00 56.10 57.07 1mrf s TRP 36 Cb 0.05 -0.04 -0.03 0.00 -1.15 0.00 0.00 33.47 32.30 1mrf s TRP 36 CO 0.22 -0.16 -0.14 0.08 0.02 0.00 0.00 176.95 176.97 1mrf s VAL 37 N 0.94 1.10 -0.06 4.03 1.01 0.38 -1.46 120.40 126.34 1mrf s VAL 37 Ca -0.07 -1.27 0.05 0.00 0.00 0.00 0.00 61.98 60.69 1mrf s VAL 37 Cb -0.09 -1.06 -0.01 0.00 0.00 0.00 0.00 36.38 35.22 1mrf s VAL 37 CO -0.05 -0.21 -0.22 -0.75 0.00 0.00 0.00 175.10 173.87 1mrf s LYS 38 N -1.68 2.63 -0.14 2.72 2.20 0.86 -0.93 119.74 125.40 1mrf s LYS 38 Ca -0.02 -0.85 -0.02 0.00 -0.36 0.00 0.00 55.97 54.72 1mrf s LYS 38 Cb -0.10 -2.24 0.04 0.00 -1.51 0.00 0.00 37.83 34.02 1mrf s LYS 38 CO 0.02 0.40 0.02 -1.14 -0.36 0.00 0.00 175.35 174.29 1mrf s GLN 39 N -0.19 0.60 -0.23 4.03 0.74 -0.33 -0.58 119.66 123.70 1mrf s GLN 39 Ca -0.02 -0.15 -0.18 0.00 0.05 0.00 0.00 55.36 55.05 1mrf s GLN 39 Cb -0.14 -1.57 -0.03 0.00 1.10 0.00 0.00 33.01 32.38 1mrf s GLN 39 CO 0.03 -0.49 0.51 1.03 -0.55 0.00 0.00 175.29 175.83 1mrf s ARG 40 N 1.93 4.13 0.00 1.67 0.52 -1.26 -1.49 118.95 124.46 1mrf s ARG 40 Ca 0.02 0.36 0.00 0.00 -0.52 0.00 0.00 55.73 55.59 1mrf s ARG 40 Cb -0.15 -3.60 0.00 0.00 0.52 0.00 0.00 34.95 31.72 1mrf s ARG 40 CO -0.07 -0.23 0.00 -2.30 0.02 0.00 0.00 175.30 172.72 1mrf n PRO 41 N 5.11 0.00 -0.13 3.54 -0.02 -1.26 0.28 135.00 142.52 1mrf n PRO 41 Ca -0.05 0.00 0.11 0.00 -2.02 0.00 0.00 63.50 61.54 1mrf n PRO 41 Cb 0.50 0.00 0.17 0.00 -0.02 0.00 0.00 33.50 34.15 1mrf n PRO 41 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1mrf n GLY 42 N 0.00 1.44 2.18 -1.23 0.00 -1.26 -5.01 105.19 101.32 1mrf n GLY 42 Ca 0.00 -0.65 -0.11 0.00 0.00 0.00 0.00 46.02 45.26 1mrf n GLY 42 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1mrf n GLN 43 N 1.29 0.78 0.00 1.61 -0.00 0.14 -5.14 117.38 116.07 1mrf n GLN 43 Ca 0.16 -1.74 0.00 0.00 -0.00 0.00 0.00 57.00 55.42 1mrf n GLN 43 Cb 0.55 -0.13 0.00 0.00 -0.00 0.00 0.00 30.24 30.66 1mrf n GLN 43 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1mrf n GLY 44 N 1.06 -0.44 3.68 2.61 0.00 -1.26 -4.65 105.19 106.18 1mrf n GLY 44 Ca 0.09 -1.64 -0.32 0.00 0.00 0.00 0.00 46.02 44.15 1mrf n GLY 44 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1mrf s LEU 45 N 0.00 3.48 -0.07 0.99 1.43 -1.26 -4.16 118.68 119.08 1mrf s LEU 45 Ca 0.00 -0.07 0.04 0.00 -1.03 0.00 0.00 54.13 53.07 1mrf s LEU 45 Cb 0.00 -2.06 0.00 0.00 0.03 0.00 0.00 46.19 44.16 1mrf s LEU 45 CO 0.00 0.25 -0.19 -1.61 0.23 0.00 0.00 176.35 175.03 1mrf s GLU 46 N -1.77 2.31 0.23 1.70 2.02 0.25 -4.96 118.70 118.48 1mrf s GLU 46 Ca 0.21 -0.70 -0.22 0.00 0.02 0.00 0.00 54.97 54.29 1mrf s GLU 46 Cb -0.12 -1.86 -0.08 0.00 0.10 0.00 0.00 34.13 32.17 1mrf s GLU 46 CO 0.12 0.19 0.78 -0.46 0.02 0.00 0.00 175.26 175.91 1mrf s TRP 47 N 0.27 3.71 -0.01 1.61 -0.00 -1.26 -0.10 118.94 123.17 1mrf s TRP 47 Ca -0.12 1.51 -0.06 0.00 -0.00 0.00 0.00 56.10 57.43 1mrf s TRP 47 Cb -0.15 -2.71 -0.02 0.00 -0.00 0.00 0.00 33.47 30.59 1mrf s TRP 47 CO 0.05 0.35 -0.13 -0.89 -0.00 0.00 0.00 176.95 176.34 1mrf n ILE 48 N 0.88 1.28 -3.81 5.86 5.41 -0.54 -4.75 119.36 123.69 1mrf n ILE 48 Ca -0.02 0.28 0.03 0.00 1.00 0.00 0.00 62.75 64.04 1mrf n ILE 48 Cb 0.50 -1.85 0.01 0.00 -0.71 0.00 0.00 39.64 37.59 1mrf n ILE 48 CO 0.00 0.00 0.00 -0.83 0.00 0.00 0.00 176.55 175.72 1mrf s GLY 49 N -4.38 -0.30 0.07 7.39 0.00 -1.23 -0.30 107.32 108.55 1mrf s GLY 49 Ca -0.11 0.44 0.01 0.00 0.00 0.00 0.00 44.72 45.06 1mrf s GLY 49 CO 0.16 3.25 -0.05 -1.83 0.00 0.00 0.00 173.10 174.63 1mrf s GLU 50 N -2.11 0.67 -0.01 2.90 -1.05 0.28 -1.86 118.70 117.51 1mrf s GLU 50 Ca 0.23 -1.14 -0.05 0.00 -0.15 0.00 0.00 54.97 53.86 1mrf s GLU 50 Cb 0.03 -0.06 -0.00 0.00 -0.44 0.00 0.00 34.13 33.65 1mrf s GLU 50 CO -0.03 -0.04 0.10 -1.50 0.95 0.00 0.00 175.26 174.74 1mrf s ILE 51 N -3.13 0.07 -0.29 1.83 2.07 -0.50 -1.20 121.20 120.05 1mrf s ILE 51 Ca 0.04 -0.57 -0.11 0.00 -1.41 0.00 0.00 60.65 58.60 1mrf s ILE 51 Cb 0.02 -0.34 -0.04 0.00 0.13 0.00 0.00 42.46 42.23 1mrf s ILE 51 CO -0.05 -0.32 0.18 -0.62 -1.91 0.00 0.00 174.94 172.22 1mrf s ASP 52 N -1.07 5.84 0.38 4.50 -1.08 0.25 -1.46 116.67 124.03 1mrf s ASP 52 Ca -0.12 -0.16 0.10 0.00 -0.52 0.00 0.00 52.55 51.86 1mrf s ASP 52 Cb -0.07 -2.08 0.75 0.00 -1.46 0.00 0.00 42.92 40.07 1mrf s ASP 52 CO 0.01 -0.09 1.88 -0.65 0.52 0.00 0.00 175.17 176.84 1mrf h PRO 52 N 8.37 0.17 -0.09 4.34 0.11 -1.81 -2.83 132.00 140.26 1mrf h PRO 52 Ca -0.35 -0.05 -0.02 0.00 0.11 0.00 0.00 66.00 65.69 1mrf h PRO 52 Cb 1.18 -0.02 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 1mrf h PRO 52 CO 0.57 0.39 -0.05 0.66 -0.21 0.00 0.00 178.00 179.36 1mrf h SER 53 N 0.16 0.11 0.00 -2.05 4.64 -1.90 -3.44 113.55 111.07 1mrf h SER 53 Ca 0.03 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 1mrf h SER 53 Cb 0.48 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.54 1mrf h SER 53 CO 0.03 0.19 0.00 -0.90 -0.87 0.00 0.00 176.83 175.28 1mrf n ASP 54 N -4.40 0.00 -2.14 4.97 5.68 -1.18 -5.09 116.55 114.39 1mrf n ASP 54 Ca -0.02 0.00 -0.02 0.00 -0.50 0.00 0.00 54.79 54.26 1mrf n ASP 54 Cb 0.18 0.00 0.05 0.00 -1.14 0.00 0.00 41.12 40.20 1mrf n ASP 54 CO 0.00 0.00 0.00 -1.20 -1.33 0.00 0.00 177.20 174.67 1mrf n SER 55 N 0.00 -0.21 -4.76 -1.12 7.64 -1.08 -4.71 113.62 109.39 1mrf n SER 55 Ca 0.00 -2.08 -0.41 0.00 1.01 0.00 0.00 58.87 57.39 1mrf n SER 55 Cb 0.00 0.15 -0.02 0.00 -1.01 0.00 0.00 64.21 63.33 1mrf n SER 55 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1mrf s TYR 56 N -0.91 3.06 -0.01 1.43 1.51 -1.25 -4.73 117.35 116.45 1mrf s TYR 56 Ca 0.15 1.26 0.01 0.00 -1.01 0.00 0.00 57.07 57.49 1mrf s TYR 56 Cb 0.30 -3.72 0.01 0.00 -0.11 0.00 0.00 41.96 38.44 1mrf s TYR 56 CO -0.08 -2.13 -0.02 0.99 -1.11 0.00 0.00 175.55 173.19 1mrf s THR 57 N -0.61 0.23 0.05 -0.71 2.01 -1.26 -0.58 115.64 114.76 1mrf s THR 57 Ca 0.53 -0.08 0.08 0.00 0.31 0.00 0.00 61.69 62.54 1mrf s THR 57 Cb -0.40 -0.24 -0.03 0.00 0.01 0.00 0.00 72.50 71.85 1mrf s THR 57 CO 0.48 0.09 -0.24 0.21 -0.69 0.00 0.00 174.62 174.47 1mrf s ASN 58 N 0.24 2.87 0.06 3.53 3.84 -0.34 -5.00 114.94 120.14 1mrf s ASN 58 Ca -0.02 -0.56 -0.00 0.00 0.21 0.00 0.00 52.86 52.48 1mrf s ASN 58 Cb -0.05 -0.25 -0.04 0.00 -0.55 0.00 0.00 41.25 40.36 1mrf s ASN 58 CO -0.01 0.21 -0.04 -0.31 -2.79 0.00 0.00 177.10 174.17 1mrf s TYR 59 N -0.81 0.63 0.29 0.43 1.51 -1.26 -0.56 117.35 117.58 1mrf s TYR 59 Ca 0.10 -1.02 -0.19 0.00 -1.01 0.00 0.00 57.07 54.95 1mrf s TYR 59 Cb -0.09 -0.43 -0.09 0.00 -0.11 0.00 0.00 41.96 41.24 1mrf s TYR 59 CO 0.02 -0.31 0.78 1.21 -1.11 0.00 0.00 175.55 176.14 1mrf s ASN 60 N -2.94 7.00 0.33 2.29 3.84 0.59 -4.95 114.94 121.09 1mrf s ASN 60 Ca 0.08 1.46 0.04 0.00 0.21 0.00 0.00 52.86 54.65 1mrf s ASN 60 Cb 0.07 -2.44 0.66 0.00 -0.55 0.00 0.00 41.25 39.00 1mrf s ASN 60 CO -0.08 -0.09 1.90 0.06 -2.79 0.00 0.00 177.10 176.10 1mrf h GLN 61 N 2.88 0.84 0.00 0.43 -0.00 -1.95 -1.70 115.11 115.61 1mrf h GLN 61 Ca -0.48 -0.05 -0.00 0.00 -0.00 0.00 0.00 58.65 58.12 1mrf h GLN 61 Cb 1.19 -0.19 -0.00 0.00 -0.00 0.00 0.00 27.48 28.48 1mrf h GLN 61 CO 0.65 0.56 -0.01 0.87 -0.00 0.00 0.00 178.83 180.89 1mrf h LYS 62 N 0.86 0.00 -0.29 0.06 1.79 -1.95 -2.05 116.57 115.00 1mrf h LYS 62 Ca 0.40 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.87 1mrf h LYS 62 Cb 0.40 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.05 1mrf h LYS 62 CO -0.17 0.01 0.00 1.19 -1.08 0.00 0.00 179.45 179.41 1mrf n PHE 63 N -4.17 0.71 -0.31 -1.35 3.01 -0.67 -4.54 117.46 110.13 1mrf n PHE 63 Ca -0.03 -0.71 -0.04 0.00 1.01 0.00 0.00 57.45 57.69 1mrf n PHE 63 Cb 0.10 -0.18 0.08 0.00 -0.01 0.00 0.00 39.48 39.46 1mrf n PHE 63 CO 0.00 0.00 0.00 0.87 1.01 0.00 0.00 176.76 178.64 1mrf h LYS 64 N 1.85 1.12 0.00 -1.08 1.57 -0.98 -1.91 116.57 117.13 1mrf h LYS 64 Ca 0.00 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.69 1mrf h LYS 64 Cb 1.11 -0.24 0.00 0.00 0.08 0.00 0.00 32.23 33.18 1mrf h LYS 64 CO 0.12 0.77 -0.13 0.41 -0.57 0.00 0.00 179.45 180.05 1mrf n GLY 65 N -1.25 -1.53 0.07 3.86 0.00 -1.26 -4.33 105.19 100.75 1mrf n GLY 65 Ca 0.09 -0.12 -0.07 0.00 0.00 0.00 0.00 46.02 45.91 1mrf n GLY 65 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1mrf n LYS 66 N -1.82 1.65 -4.67 1.61 5.02 -0.87 -5.01 118.16 114.07 1mrf n LYS 66 Ca 0.06 -0.00 -0.33 0.00 -2.02 0.00 0.00 58.31 56.02 1mrf n LYS 66 Cb 0.38 -1.36 -0.12 0.00 -0.02 0.00 0.00 35.03 33.91 1mrf n LYS 66 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1mrf s ALA 67 N -2.34 2.84 -0.27 7.82 0.00 -0.77 -3.80 121.76 125.24 1mrf s ALA 67 Ca -0.08 -0.99 -0.01 0.00 0.00 0.00 0.00 51.96 50.88 1mrf s ALA 67 Cb 0.04 -1.06 0.09 0.00 0.00 0.00 0.00 23.12 22.19 1mrf s ALA 67 CO 0.57 0.58 0.06 0.95 0.00 0.00 0.00 175.76 177.92 1mrf s THR 68 N -0.85 0.89 0.07 0.00 -4.23 -0.81 -4.88 115.64 105.83 1mrf s THR 68 Ca 0.14 -1.18 -0.24 0.00 -1.18 0.00 0.00 61.69 59.22 1mrf s THR 68 Cb -0.11 -1.54 -0.06 0.00 1.34 0.00 0.00 72.50 72.13 1mrf s THR 68 CO 0.03 -0.49 0.74 -0.76 -0.54 0.00 0.00 174.62 173.60 1mrf s LEU 69 N 1.64 4.49 0.18 4.79 1.43 -1.26 -2.60 118.68 127.34 1mrf s LEU 69 Ca 0.05 1.45 -0.07 0.00 -1.03 0.00 0.00 54.13 54.54 1mrf s LEU 69 Cb -0.17 -3.19 -0.02 0.00 0.03 0.00 0.00 46.19 42.84 1mrf s LEU 69 CO -0.18 0.09 0.25 0.42 0.23 0.00 0.00 176.35 177.16 1mrf s THR 70 N -0.41 0.04 0.15 5.49 -4.23 -1.00 -5.03 115.64 110.65 1mrf s THR 70 Ca 0.36 -1.61 0.03 0.00 -1.18 0.00 0.00 61.69 59.30 1mrf s THR 70 Cb -0.21 -2.09 -0.01 0.00 1.34 0.00 0.00 72.50 71.53 1mrf s THR 70 CO 0.23 -0.20 0.11 1.33 -0.54 0.00 0.00 174.62 175.55 1mrf n VAL 71 N -0.24 0.00 0.00 2.29 0.24 -1.26 -0.89 118.33 118.47 1mrf n VAL 71 Ca -0.04 -1.05 0.00 0.00 -2.04 0.00 0.00 64.34 61.21 1mrf n VAL 71 Cb 0.64 0.50 0.00 0.00 -1.47 0.00 0.00 33.84 33.51 1mrf n VAL 71 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1mrf n ASP 72 N -2.34 0.00 -1.98 -1.34 2.03 -1.26 -4.88 116.55 106.78 1mrf n ASP 72 Ca 0.02 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.18 1mrf n ASP 72 Cb 0.26 0.00 -0.02 0.00 -0.72 0.00 0.00 41.12 40.64 1mrf n ASP 72 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 1mrf n SER 76 N 0.00 6.07 -4.50 1.67 7.64 -1.26 -5.04 113.62 118.20 1mrf n SER 76 Ca 0.00 -2.88 -0.34 0.00 1.01 0.00 0.00 58.87 56.66 1mrf n SER 76 Cb 0.00 -1.17 -0.12 0.00 -1.01 0.00 0.00 64.21 61.91 1mrf n SER 76 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1mrf s THR 77 N -1.34 3.89 -0.11 0.44 2.01 -1.26 -1.40 115.64 117.88 1mrf s THR 77 Ca 0.37 -0.36 -0.06 0.00 0.31 0.00 0.00 61.69 61.96 1mrf s THR 77 Cb 0.24 -2.70 -0.04 0.00 0.01 0.00 0.00 72.50 70.01 1mrf s THR 77 CO -0.06 0.49 0.12 0.00 -0.69 0.00 0.00 174.62 174.49 1mrf s ALA 78 N 0.34 3.79 0.19 7.40 0.00 0.76 -4.45 121.76 129.79 1mrf s ALA 78 Ca -0.04 -0.68 0.09 0.00 0.00 0.00 0.00 51.96 51.33 1mrf s ALA 78 Cb -0.14 -1.88 -0.04 0.00 0.00 0.00 0.00 23.12 21.05 1mrf s ALA 78 CO 0.03 0.62 -0.18 0.71 0.00 0.00 0.00 175.76 176.94 1mrf s TYR 79 N -1.03 1.91 -0.10 0.00 2.02 -0.07 -0.03 117.35 120.05 1mrf s TYR 79 Ca 0.16 -0.46 -0.05 0.00 -0.37 0.00 0.00 57.07 56.35 1mrf s TYR 79 Cb -0.12 -0.92 0.05 0.00 -0.40 0.00 0.00 41.96 40.56 1mrf s TYR 79 CO 0.05 0.40 0.23 1.41 -1.57 0.00 0.00 175.55 176.07 1mrf s MET 80 N -3.02 0.19 -0.17 -0.62 -2.45 -0.64 -2.36 119.30 110.22 1mrf s MET 80 Ca 0.19 0.51 0.01 0.00 -1.25 0.00 0.00 55.69 55.15 1mrf s MET 80 Cb -0.05 -0.13 0.01 0.00 1.25 0.00 0.00 34.83 35.91 1mrf s MET 80 CO 0.08 -0.17 -0.19 -1.14 1.05 0.00 0.00 175.02 174.65 1mrf s GLN 81 N 1.28 3.05 0.00 4.11 0.74 -1.07 -0.51 119.66 127.25 1mrf s GLN 81 Ca -0.09 -0.81 0.00 0.00 0.05 0.00 0.00 55.36 54.51 1mrf s GLN 81 Cb -0.11 -2.58 0.00 0.00 1.10 0.00 0.00 33.01 31.42 1mrf s GLN 81 CO -0.08 -0.15 0.00 1.28 -0.55 0.00 0.00 175.29 175.79 1mrf n LEU 82 N 4.48 0.00 -1.35 3.68 7.99 -0.47 -1.93 117.00 129.40 1mrf n LEU 82 Ca -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 55.80 1mrf n LEU 82 Cb 0.51 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.82 1mrf n LEU 82 CO 0.27 -0.24 0.00 -1.20 -1.51 0.00 0.00 177.39 174.71 1mrf n SER 82 N -1.44 0.00 -4.77 -1.43 7.64 -1.11 -2.87 113.62 109.64 1mrf n SER 82 Ca 0.00 0.00 -0.39 0.00 1.01 0.00 0.00 58.87 59.49 1mrf n SER 82 Cb 0.00 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.17 1mrf n SER 82 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1mrf s LEU 82 N -1.44 4.27 0.30 -3.43 1.43 -1.04 -4.67 118.68 114.11 1mrf s LEU 82 Ca 0.00 2.35 0.03 0.00 -1.03 0.00 0.00 54.13 55.48 1mrf s LEU 82 Cb 0.00 -3.93 -0.04 0.00 0.03 0.00 0.00 46.19 42.25 1mrf s LEU 82 CO 0.00 -0.56 0.12 0.42 0.23 0.00 0.00 176.35 176.56 1mrf s THR 83 N -1.36 0.54 -0.26 5.49 -4.23 -1.26 -0.81 115.64 113.75 1mrf s THR 83 Ca 0.54 -2.00 0.22 0.00 -1.18 0.00 0.00 61.69 59.27 1mrf s THR 83 Cb -0.31 -2.57 0.22 0.00 1.34 0.00 0.00 72.50 71.18 1mrf s THR 83 CO 0.40 0.00 1.67 -1.54 -0.54 0.00 0.00 174.62 174.60 1mrf n SER 84 N -0.77 0.58 -0.01 3.99 3.41 -1.26 -0.28 113.62 119.27 1mrf n SER 84 Ca -0.01 0.74 0.15 0.00 -0.26 0.00 0.00 58.87 59.50 1mrf n SER 84 Cb 0.66 -0.83 0.74 0.00 -0.26 0.00 0.00 64.21 64.51 1mrf n SER 84 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1mrf n GLU 85 N -2.25 0.46 0.00 4.33 4.71 -1.26 -2.56 120.64 124.07 1mrf n GLU 85 Ca -0.01 -0.03 0.12 0.00 -0.01 0.00 0.00 57.16 57.23 1mrf n GLU 85 Cb 0.07 -1.50 0.10 0.00 -1.01 0.00 0.00 31.44 29.10 1mrf n GLU 85 CO 0.00 0.00 0.00 -0.25 0.09 0.00 0.00 177.13 176.97 1mrf n ASP 86 N -1.24 1.74 -4.59 1.62 9.92 0.62 -4.85 116.55 119.77 1mrf n ASP 86 Ca 0.14 -1.34 -0.42 0.00 -0.53 0.00 0.00 54.79 52.64 1mrf n ASP 86 Cb 0.25 0.39 -0.03 0.00 -0.64 0.00 0.00 41.12 41.09 1mrf n ASP 86 CO 0.00 0.00 0.00 -0.44 0.13 0.00 0.00 177.20 176.89 1mrf s SER 87 N -2.49 5.68 0.17 -2.24 0.01 -1.06 -4.85 113.70 108.92 1mrf s SER 87 Ca 0.20 1.27 -0.23 0.00 1.31 0.00 0.00 55.95 58.50 1mrf s SER 87 Cb 0.18 -2.52 0.07 0.00 0.21 0.00 0.00 66.02 63.97 1mrf s SER 87 CO 0.56 -1.88 1.02 0.00 0.41 0.00 0.00 173.24 173.35 1mrf s ALA 88 N 7.63 -1.62 -0.18 1.44 0.00 -0.81 -4.79 121.76 123.43 1mrf s ALA 88 Ca 0.82 -0.19 -0.09 0.00 0.00 0.00 0.00 51.96 52.50 1mrf s ALA 88 Cb -0.23 0.71 -0.05 0.00 0.00 0.00 0.00 23.12 23.56 1mrf s ALA 88 CO 0.32 -1.06 0.14 0.08 0.00 0.00 0.00 175.76 175.24 1mrf s VAL 89 N -2.46 5.43 -0.10 0.00 1.01 -0.55 -0.54 120.40 123.18 1mrf s VAL 89 Ca 0.19 0.21 0.01 0.00 0.00 0.00 0.00 61.98 62.39 1mrf s VAL 89 Cb -0.02 -3.46 -0.02 0.00 0.00 0.00 0.00 36.38 32.89 1mrf s VAL 89 CO 0.04 0.48 -0.15 -0.31 0.00 0.00 0.00 175.10 175.17 1mrf s TYR 90 N 0.01 2.74 -0.03 5.22 2.02 -0.83 -1.18 117.35 125.30 1mrf s TYR 90 Ca 0.10 -0.57 0.05 0.00 -0.37 0.00 0.00 57.07 56.28 1mrf s TYR 90 Cb -0.11 -1.77 -0.02 0.00 -0.40 0.00 0.00 41.96 39.65 1mrf s TYR 90 CO -0.00 -0.14 -0.19 0.71 -1.57 0.00 0.00 175.55 174.36 1mrf s TYR 91 N 0.07 2.55 0.03 2.71 2.02 -0.10 -1.36 117.35 123.27 1mrf s TYR 91 Ca -0.06 -0.27 -0.00 0.00 -0.37 0.00 0.00 57.07 56.36 1mrf s TYR 91 Cb -0.15 -1.57 -0.04 0.00 -0.40 0.00 0.00 41.96 39.80 1mrf s TYR 91 CO 0.05 0.10 0.15 0.00 -1.57 0.00 0.00 175.55 174.27 1mrf s ALA 93 N -1.36 -1.86 -0.40 0.00 0.00 -0.51 -1.60 121.76 116.03 1mrf s ALA 93 Ca 0.29 1.59 -0.16 0.00 0.00 0.00 0.00 51.96 53.69 1mrf s ALA 93 Cb -0.13 -0.63 0.01 0.00 0.00 0.00 0.00 23.12 22.38 1mrf s ALA 93 CO 0.21 -0.32 0.36 -0.80 0.00 0.00 0.00 175.76 175.21 1mrf s ASN 94 N -0.74 6.15 -0.81 0.00 0.01 0.14 -1.09 114.94 118.60 1mrf s ASN 94 Ca -0.04 -0.67 -0.01 0.00 -0.71 0.00 0.00 52.86 51.43 1mrf s ASN 94 Cb -0.02 -2.19 0.20 0.00 0.41 0.00 0.00 41.25 39.65 1mrf s ASN 94 CO 0.03 -0.47 0.67 -0.76 -1.51 0.00 0.00 177.10 175.06 1mrf s LEU 95 N 1.93 5.37 -0.31 0.60 1.02 -1.26 -1.17 118.68 124.86 1mrf s LEU 95 Ca 0.09 -3.59 -0.00 0.00 0.02 0.00 0.00 54.13 50.65 1mrf s LEU 95 Cb -0.18 -1.85 0.13 0.00 0.02 0.00 0.00 46.19 44.31 1mrf s LEU 95 CO 0.12 -0.20 0.27 -0.60 0.02 0.00 0.00 176.35 175.96 1mrf s ARG 96 N -1.13 0.38 7.91 1.70 3.52 -0.42 -5.03 118.95 125.89 1mrf s ARG 96 Ca 0.25 -0.50 0.00 0.00 -0.13 0.00 0.00 55.73 55.35 1mrf s ARG 96 Cb -0.09 -0.85 0.00 0.00 -1.56 0.00 0.00 34.95 32.45 1mrf s ARG 96 CO -0.11 -1.08 0.00 0.41 -0.81 0.00 0.00 175.30 173.70 1mrf n GLY 97 N 4.94 3.80 0.23 8.12 0.00 -1.26 -1.20 105.19 119.81 1mrf n GLY 97 Ca 0.01 -0.01 0.14 0.00 0.00 0.00 0.00 46.02 46.16 1mrf n GLY 97 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 1mrf n TYR 98 N 13.66 0.00 -3.20 1.61 0.18 -1.26 -4.42 117.16 123.74 1mrf n TYR 98 Ca 0.00 0.00 -0.46 0.00 1.88 0.00 0.00 57.90 59.32 1mrf n TYR 98 Cb 0.00 -0.09 -0.02 0.00 -0.38 0.00 0.00 39.34 38.84 1mrf n TYR 98 CO 0.00 0.00 0.00 0.12 -2.08 0.00 0.00 176.86 174.90 1mrf s PHE 99 N -2.28 3.54 -0.29 -3.48 5.36 -0.35 -4.94 117.98 115.54 1mrf s PHE 99 Ca 0.33 -1.77 0.01 0.00 -0.96 0.00 0.00 56.93 54.54 1mrf s PHE 99 Cb 0.20 -3.97 0.09 0.00 -0.34 0.00 0.00 43.02 39.00 1mrf s PHE 99 CO 0.43 -1.16 0.04 0.34 -1.46 0.00 0.00 175.22 173.41 1mrf s ASP 101 N 2.68 4.11 -0.05 6.13 -1.08 -1.25 -1.30 116.67 125.92 1mrf s ASP 101 Ca 0.22 -1.59 0.01 0.00 -0.52 0.00 0.00 52.55 50.67 1mrf s ASP 101 Cb -0.09 -1.15 0.02 0.00 -1.46 0.00 0.00 42.92 40.25 1mrf s ASP 101 CO -0.09 -0.35 -0.06 -0.31 0.52 0.00 0.00 175.17 174.89 1mrf s TYR 102 N 1.38 0.88 0.21 -5.34 2.02 -0.32 -4.97 117.35 111.21 1mrf s TYR 102 Ca 0.05 -0.27 0.09 0.00 -0.37 0.00 0.00 57.07 56.56 1mrf s TYR 102 Cb -0.18 -0.75 -0.04 0.00 -0.40 0.00 0.00 41.96 40.59 1mrf s TYR 102 CO -0.14 -0.22 -0.05 -1.58 -1.57 0.00 0.00 175.55 172.00 1mrf s TRP 103 N 0.92 2.69 0.47 2.71 0.52 -1.26 0.26 118.94 125.25 1mrf s TRP 103 Ca -0.11 -0.21 0.02 0.00 0.02 0.00 0.00 56.10 55.82 1mrf s TRP 103 Cb -0.14 -1.27 0.01 0.00 -1.15 0.00 0.00 33.47 30.92 1mrf s TRP 103 CO 0.00 0.56 0.68 0.20 0.02 0.00 0.00 176.95 178.41 1mrf s GLY 104 N -3.15 1.70 0.30 0.98 0.00 -0.63 -4.58 107.32 101.94 1mrf s GLY 104 Ca 0.28 -1.25 0.24 0.00 0.00 0.00 0.00 44.72 43.98 1mrf s GLY 104 CO 0.17 -1.05 1.72 1.46 0.00 0.00 0.00 173.10 175.41 1mrf h GLN 105 N 0.34 0.00 0.00 2.90 1.08 -1.90 -3.44 115.11 114.08 1mrf h GLN 105 Ca -0.44 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.76 1mrf h GLN 105 Cb 1.27 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.70 1mrf h GLN 105 CO 0.54 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.83 1mrf n GLY 106 N -0.34 -0.97 3.10 3.46 0.00 -1.26 -4.97 105.19 104.21 1mrf n GLY 106 Ca 0.01 -1.54 -0.33 0.00 0.00 0.00 0.00 46.02 44.16 1mrf n GLY 106 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mrf s THR 107 N -3.13 2.10 -0.30 2.61 2.01 -0.46 -4.00 115.64 114.47 1mrf s THR 107 Ca 0.00 -1.23 -0.29 0.00 0.31 0.00 0.00 61.69 60.48 1mrf s THR 107 Cb 0.00 -2.03 -0.00 0.00 0.01 0.00 0.00 72.50 70.48 1mrf s THR 107 CO 0.00 0.30 1.37 -0.89 -0.69 0.00 0.00 174.62 174.71 1mrf s THR 108 N 1.21 4.04 -0.30 -0.82 2.01 -0.54 -1.96 115.64 119.29 1mrf s THR 108 Ca -0.01 1.16 -0.06 0.00 0.31 0.00 0.00 61.69 63.09 1mrf s THR 108 Cb -0.16 -4.08 0.01 0.00 0.01 0.00 0.00 72.50 68.28 1mrf s THR 108 CO -0.10 -0.48 0.07 -0.22 -0.69 0.00 0.00 174.62 173.21 1mrf s LEU 109 N 4.64 3.87 -0.27 4.42 1.98 0.30 -1.25 118.68 132.36 1mrf s LEU 109 Ca 0.59 -0.78 -0.08 0.00 -2.89 0.00 0.00 54.13 50.97 1mrf s LEU 109 Cb -0.18 -1.86 -0.02 0.00 0.66 0.00 0.00 46.19 44.79 1mrf s LEU 109 CO 0.25 -0.21 0.10 -0.89 -1.89 0.00 0.00 176.35 173.71 1mrf s THR 110 N 1.47 4.37 -0.43 3.68 2.01 0.31 -1.93 115.64 125.11 1mrf s THR 110 Ca 0.02 -0.30 -0.16 0.00 0.31 0.00 0.00 61.69 61.56 1mrf s THR 110 Cb -0.17 -3.12 0.03 0.00 0.01 0.00 0.00 72.50 69.25 1mrf s THR 110 CO 0.02 0.23 0.36 -0.69 -0.69 0.00 0.00 174.62 173.84 1mrf s VAL 111 N 1.60 5.21 0.07 3.82 1.01 -1.26 -0.72 120.40 130.13 1mrf s VAL 111 Ca 0.05 -0.69 -0.26 0.00 0.00 0.00 0.00 61.98 61.08 1mrf s VAL 111 Cb -0.16 -4.01 0.08 0.00 0.00 0.00 0.00 36.38 32.29 1mrf s VAL 111 CO 0.04 -0.41 0.69 -0.55 0.00 0.00 0.00 175.10 174.88 1mrf s SER 112 N 1.95 -0.54 0.13 3.32 0.15 0.81 -4.58 113.70 114.95 1mrf s SER 112 Ca 0.06 0.17 0.20 0.00 0.70 0.00 0.00 55.95 57.08 1mrf s SER 112 Cb -0.20 0.53 -0.07 0.00 -1.71 0.00 0.00 66.02 64.57 1mrf s SER 112 CO 0.10 -0.79 0.93 -1.54 1.20 0.00 0.00 173.24 173.14 1mrf n SER 113 N -0.03 0.85 -4.58 5.45 3.41 -1.26 -3.81 113.62 113.66 1mrf n SER 113 Ca -0.15 0.35 -0.39 0.00 -0.26 0.00 0.00 58.87 58.41 1mrf n SER 113 Cb 0.62 0.32 0.03 0.00 -0.26 0.00 0.00 64.21 64.92 1mrf n SER 113 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1mrf n ALA 114 N -2.28 -0.17 -2.18 7.33 0.00 -1.26 -4.96 120.51 116.99 1mrf n ALA 114 Ca -0.05 0.08 -0.36 0.00 0.00 0.00 0.00 53.44 53.12 1mrf n ALA 114 Cb 0.69 -2.03 -0.06 0.00 0.00 0.00 0.00 19.45 18.05 1mrf n ALA 114 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1mrf s LYS 115 N -2.30 4.16 0.02 0.00 3.01 -1.26 -5.01 119.74 118.36 1mrf s LYS 115 Ca 0.69 0.75 -0.30 0.00 -1.01 0.00 0.00 55.97 56.10 1mrf s LYS 115 Cb -0.48 -2.87 -0.08 0.00 -1.01 0.00 0.00 37.83 33.39 1mrf s LYS 115 CO 0.53 0.41 1.75 0.99 0.51 0.00 0.00 175.35 179.53 1mrf s THR 116 N -1.53 3.19 -0.10 2.17 2.01 -1.26 -4.73 115.64 115.38 1mrf s THR 116 Ca 0.42 0.40 0.02 0.00 0.31 0.00 0.00 61.69 62.84 1mrf s THR 116 Cb -0.16 -3.26 0.02 0.00 0.01 0.00 0.00 72.50 69.11 1mrf s THR 116 CO 0.20 -0.02 -0.14 -0.89 -0.69 0.00 0.00 174.62 173.08 1mrf s THR 117 N 3.64 1.36 0.55 -0.82 2.01 0.16 -4.92 115.64 117.62 1mrf s THR 117 Ca 0.78 -0.57 -0.19 0.00 0.31 0.00 0.00 61.69 62.03 1mrf s THR 117 Cb -0.39 -1.26 -0.05 0.00 0.01 0.00 0.00 72.50 70.81 1mrf s THR 117 CO 0.34 0.41 1.09 -2.16 -0.69 0.00 0.00 174.62 173.61 1mrf s PRO 118 N 0.99 3.40 0.55 4.92 0.04 -1.26 -0.16 135.00 143.47 1mrf s PRO 118 Ca -0.07 1.45 -0.12 0.00 0.04 0.00 0.00 61.00 62.30 1mrf s PRO 118 Cb -0.15 -2.03 -0.05 0.00 0.04 0.00 0.00 34.50 32.31 1mrf s PRO 118 CO -0.01 -0.78 0.95 -1.25 0.04 0.00 0.00 177.00 175.96 1mrf s PRO 119 N -3.50 3.71 -0.14 0.56 0.04 -1.26 -4.42 135.00 129.99 1mrf s PRO 119 Ca 0.69 0.70 -0.05 0.00 0.04 0.00 0.00 61.00 62.38 1mrf s PRO 119 Cb -0.20 -2.17 -0.04 0.00 0.04 0.00 0.00 34.50 32.13 1mrf s PRO 119 CO 0.28 -0.37 0.04 -1.12 0.04 0.00 0.00 177.00 175.87 1mrf s SER 120 N -3.74 5.49 -0.16 6.66 0.01 0.18 -4.92 113.70 117.21 1mrf s SER 120 Ca 0.55 0.13 -0.01 0.00 1.31 0.00 0.00 55.95 57.92 1mrf s SER 120 Cb -0.11 -1.79 -0.01 0.00 0.21 0.00 0.00 66.02 64.33 1mrf s SER 120 CO 0.44 0.27 -0.10 -0.69 0.41 0.00 0.00 173.24 173.57 1mrf s VAL 121 N -0.24 3.15 -0.07 3.43 1.01 -1.26 -1.04 120.40 125.38 1mrf s VAL 121 Ca 0.07 -0.61 0.04 0.00 0.00 0.00 0.00 61.98 61.49 1mrf s VAL 121 Cb -0.12 -2.36 -0.00 0.00 0.00 0.00 0.00 36.38 33.90 1mrf s VAL 121 CO 0.02 0.49 -0.22 -0.31 0.00 0.00 0.00 175.10 175.09 1mrf s TYR 122 N 0.74 2.22 0.18 5.22 2.02 0.43 -4.95 117.35 123.21 1mrf s TYR 122 Ca -0.04 -0.78 -0.30 0.00 -0.37 0.00 0.00 57.07 55.58 1mrf s TYR 122 Cb -0.15 -1.49 -0.07 0.00 -0.40 0.00 0.00 41.96 39.85 1mrf s TYR 122 CO 0.02 -0.29 0.98 -1.25 -1.57 0.00 0.00 175.55 173.43 1mrf s PRO 123 N 0.17 4.74 -0.36 -1.71 0.04 -1.26 0.09 135.00 136.70 1mrf s PRO 123 Ca -0.11 1.52 -0.02 0.00 0.04 0.00 0.00 61.00 62.43 1mrf s PRO 123 Cb -0.15 -3.32 0.09 0.00 0.04 0.00 0.00 34.50 31.15 1mrf s PRO 123 CO 0.05 0.31 0.12 -0.51 0.04 0.00 0.00 177.00 177.01 1mrf s LEU 124 N -0.55 4.73 0.15 -3.56 1.43 0.96 -4.89 118.68 116.94 1mrf s LEU 124 Ca 0.45 -1.74 0.10 0.00 -1.03 0.00 0.00 54.13 51.91 1mrf s LEU 124 Cb -0.26 -1.78 -0.04 0.00 0.03 0.00 0.00 46.19 44.14 1mrf s LEU 124 CO 0.32 -0.43 -0.24 0.00 0.23 0.00 0.00 176.35 176.23 1mrf s ALA 125 N 1.18 2.25 0.00 4.21 0.00 -1.26 -1.27 121.76 126.86 1mrf s ALA 125 Ca 0.03 -1.47 0.00 0.00 0.00 0.00 0.00 51.96 50.52 1mrf s ALA 125 Cb -0.21 -0.31 0.00 0.00 0.00 0.00 0.00 23.12 22.59 1mrf s ALA 125 CO -0.03 0.43 0.00 -2.30 0.00 0.00 0.00 175.76 173.86 1mrf n PRO 126 N 0.69 0.00 0.00 0.00 -0.02 -1.26 -5.06 135.00 129.35 1mrf n PRO 126 Ca -0.16 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.32 1mrf n PRO 126 Cb 0.54 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.02 1mrf n PRO 126 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1mrf n GLY 135 N 1.17 -1.79 0.02 -1.23 0.00 -1.26 -4.98 105.19 97.12 1mrf n GLY 135 Ca 0.00 -1.81 0.11 0.00 0.00 0.00 0.00 46.02 44.32 1mrf n GLY 135 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1mrf n SER 136 N 0.06 0.66 -4.07 1.61 7.64 -1.26 -4.77 113.62 113.50 1mrf n SER 136 Ca 0.00 -0.43 -0.14 0.00 1.01 0.00 0.00 58.87 59.31 1mrf n SER 136 Cb 0.00 0.83 -0.12 0.00 -1.01 0.00 0.00 64.21 63.91 1mrf n SER 136 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1mrf s SER 137 N -3.54 0.97 -0.15 6.43 0.01 -1.26 -0.40 113.70 115.76 1mrf s SER 137 Ca 0.05 -0.50 0.02 0.00 1.31 0.00 0.00 55.95 56.83 1mrf s SER 137 Cb 0.15 0.01 0.02 0.00 0.21 0.00 0.00 66.02 66.40 1mrf s SER 137 CO 0.81 -0.14 -0.20 0.54 0.41 0.00 0.00 173.24 174.66 1mrf s VAL 138 N -1.19 1.94 -0.32 3.43 0.11 -0.17 -4.74 120.40 119.46 1mrf s VAL 138 Ca -0.07 -0.89 -0.18 0.00 -2.93 0.00 0.00 61.98 57.91 1mrf s VAL 138 Cb -0.09 -1.74 -0.01 0.00 -1.53 0.00 0.00 36.38 33.01 1mrf s VAL 138 CO 0.01 0.52 0.51 -0.89 -3.33 0.00 0.00 175.10 171.92 1mrf s THR 139 N 1.07 5.03 0.37 5.04 2.01 -1.26 -1.60 115.64 126.30 1mrf s THR 139 Ca -0.02 0.51 0.08 0.00 0.31 0.00 0.00 61.69 62.57 1mrf s THR 139 Cb -0.14 -3.92 -0.04 0.00 0.01 0.00 0.00 72.50 68.41 1mrf s THR 139 CO -0.07 -0.12 0.23 -0.76 -0.69 0.00 0.00 174.62 173.22 1mrf s LEU 140 N 2.38 3.32 0.30 4.42 1.43 0.54 -4.75 118.68 126.31 1mrf s LEU 140 Ca 0.19 -0.78 -0.19 0.00 -1.03 0.00 0.00 54.13 52.33 1mrf s LEU 140 Cb -0.15 -1.84 0.05 0.00 0.03 0.00 0.00 46.19 44.28 1mrf s LEU 140 CO 0.12 -0.44 0.83 -0.83 0.23 0.00 0.00 176.35 176.26 1mrf s GLY 141 N -3.95 0.15 -0.02 -3.19 0.00 -0.40 -0.74 107.32 99.17 1mrf s GLY 141 Ca 0.41 -0.48 0.00 0.00 0.00 0.00 0.00 44.72 44.65 1mrf s GLY 141 CO 0.25 0.20 0.02 0.00 0.00 0.00 0.00 173.10 173.56 1mrf s LEU 143 N 0.80 4.15 -0.28 0.00 2.96 0.11 -2.66 118.68 123.76 1mrf s LEU 143 Ca -0.07 0.19 0.02 0.00 -0.22 0.00 0.00 54.13 54.06 1mrf s LEU 143 Cb -0.10 -2.08 0.07 0.00 0.50 0.00 0.00 46.19 44.58 1mrf s LEU 143 CO -0.02 0.16 -0.06 -0.69 -1.32 0.00 0.00 176.35 174.42 1mrf s VAL 144 N 0.47 2.35 0.11 1.68 1.01 -0.41 -0.43 120.40 125.19 1mrf s VAL 144 Ca 0.07 -1.73 0.05 0.00 0.00 0.00 0.00 61.98 60.37 1mrf s VAL 144 Cb -0.12 -2.45 -0.04 0.00 0.00 0.00 0.00 36.38 33.78 1mrf s VAL 144 CO -0.01 -0.16 -0.13 -1.59 0.00 0.00 0.00 175.10 173.21 1mrf s LYS 145 N 1.09 0.97 -0.51 2.72 -2.85 -0.20 -1.17 119.74 119.79 1mrf s LYS 145 Ca -0.04 -1.21 -0.01 0.00 -1.00 0.00 0.00 55.97 53.70 1mrf s LYS 145 Cb -0.20 -0.79 0.00 0.00 -2.06 0.00 0.00 37.83 34.78 1mrf s LYS 145 CO -0.05 0.15 0.43 0.41 0.10 0.00 0.00 175.35 176.38 1mrf n GLY 146 N 0.54 0.16 3.45 0.59 0.00 -0.08 -0.64 105.19 109.21 1mrf n GLY 146 Ca -0.16 -0.25 -0.23 0.00 0.00 0.00 0.00 46.02 45.39 1mrf n GLY 146 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1mrf s TYR 147 N -3.14 2.12 -0.28 1.61 1.13 -1.04 -4.32 117.35 113.42 1mrf s TYR 147 Ca 0.05 -0.50 -0.24 0.00 -1.41 0.00 0.00 57.07 54.97 1mrf s TYR 147 Cb -0.02 -1.06 0.12 0.00 -1.10 0.00 0.00 41.96 39.90 1mrf s TYR 147 CO 0.30 0.52 1.02 0.12 -2.51 0.00 0.00 175.55 175.00 1mrf s PHE 148 N -2.74 -0.50 0.19 -3.49 2.19 0.77 -1.58 117.98 112.83 1mrf s PHE 148 Ca 0.29 1.17 -0.03 0.00 0.33 0.00 0.00 56.93 58.69 1mrf s PHE 148 Cb -0.01 0.37 0.04 0.00 -1.31 0.00 0.00 43.02 42.11 1mrf s PHE 148 CO 0.13 -0.24 0.26 -0.35 1.83 0.00 0.00 175.22 176.85 1mrf n PRO 149 N 2.46 -0.07 -0.45 10.12 -0.04 -1.26 0.37 135.00 146.13 1mrf n PRO 149 Ca -0.13 -0.48 -0.29 0.00 -0.04 0.00 0.00 63.50 62.56 1mrf n PRO 149 Cb 0.56 -0.25 0.27 0.00 -0.04 0.00 0.00 33.50 34.05 1mrf n PRO 149 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 1mrf s GLU 150 N -3.44 -1.99 0.00 0.54 0.41 -1.26 -4.84 118.70 108.11 1mrf s GLU 150 Ca 0.15 0.49 0.00 0.00 -0.41 0.00 0.00 54.97 55.20 1mrf s GLU 150 Cb -0.01 -1.46 0.00 0.00 -1.78 0.00 0.00 34.13 30.89 1mrf s GLU 150 CO 0.11 -4.35 0.00 0.43 -0.49 0.00 0.00 175.26 170.96 1mrf n SER 151 N -5.31 -0.54 -3.76 -0.19 7.64 -1.26 -4.96 113.62 105.25 1mrf n SER 151 Ca 0.07 0.00 -0.13 0.00 1.01 0.00 0.00 58.87 59.82 1mrf n SER 151 Cb 0.57 -0.27 -0.11 0.00 -1.01 0.00 0.00 64.21 63.39 1mrf n SER 151 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 1mrf s VAL 152 N 0.00 -0.00 -0.13 0.44 1.01 -1.26 -4.54 120.40 115.92 1mrf s VAL 152 Ca 0.00 0.01 0.02 0.00 0.00 0.00 0.00 61.98 62.01 1mrf s VAL 152 Cb 0.00 -0.45 0.01 0.00 0.00 0.00 0.00 36.38 35.94 1mrf s VAL 152 CO 0.00 0.00 -0.19 -0.89 0.00 0.00 0.00 175.10 174.02 1mrf s THR 153 N 0.27 1.84 -0.17 3.92 2.01 -0.69 -4.98 115.64 117.85 1mrf s THR 153 Ca -0.01 -0.85 -0.01 0.00 0.31 0.00 0.00 61.69 61.13 1mrf s THR 153 Cb -0.03 -1.64 -0.01 0.00 0.01 0.00 0.00 72.50 70.83 1mrf s THR 153 CO -0.01 0.51 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.62 1mrf s VAL 154 N 0.88 2.94 0.16 3.82 1.01 -1.25 -1.30 120.40 126.66 1mrf s VAL 154 Ca -0.07 -0.67 0.08 0.00 0.00 0.00 0.00 61.98 61.33 1mrf s VAL 154 Cb -0.15 -2.27 -0.04 0.00 0.00 0.00 0.00 36.38 33.92 1mrf s VAL 154 CO -0.02 0.49 -0.19 0.42 0.00 0.00 0.00 175.10 175.81 1mrf s THR 156 N 0.90 1.81 -0.19 3.92 -4.23 -0.41 -4.94 115.64 112.50 1mrf s THR 156 Ca -0.03 -1.87 -0.03 0.00 -1.18 0.00 0.00 61.69 58.59 1mrf s THR 156 Cb -0.15 -1.81 -0.01 0.00 1.34 0.00 0.00 72.50 71.87 1mrf s THR 156 CO -0.01 -0.28 -0.07 0.26 -0.54 0.00 0.00 174.62 173.99 1mrf s TRP 157 N -1.92 2.92 -1.22 3.99 0.52 -1.26 -0.26 118.94 121.72 1mrf s TRP 157 Ca 0.14 -0.78 -0.04 0.00 0.02 0.00 0.00 56.10 55.44 1mrf s TRP 157 Cb -0.06 -2.01 -0.01 0.00 -1.15 0.00 0.00 33.47 30.23 1mrf s TRP 157 CO 0.06 -0.39 0.81 0.09 0.02 0.00 0.00 176.95 177.54 1mrf n ASN 162 N 4.28 -2.83 -1.92 2.95 4.13 -0.38 -0.98 115.26 120.51 1mrf n ASN 162 Ca -0.18 -0.79 -0.15 0.00 1.68 0.00 0.00 54.58 55.14 1mrf n ASN 162 Cb 0.52 -4.37 -0.04 0.00 -1.54 0.00 0.00 39.78 34.35 1mrf n ASN 162 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 1mrf n SER 163 N -3.05 -4.23 0.00 6.41 7.64 -1.26 -1.48 113.62 117.65 1mrf n SER 163 Ca -0.23 0.25 0.00 0.00 1.01 0.00 0.00 58.87 59.90 1mrf n SER 163 Cb 0.66 -3.72 0.00 0.00 -1.01 0.00 0.00 64.21 60.14 1mrf n SER 163 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1mrf n GLY 164 N -0.56 0.73 0.15 0.23 0.00 -0.15 -4.92 105.19 100.66 1mrf n GLY 164 Ca -0.16 0.00 0.13 0.00 0.00 0.00 0.00 46.02 45.99 1mrf n GLY 164 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1mrf h SER 165 N 0.00 0.00 -3.73 1.61 4.64 -1.07 -3.37 113.55 111.63 1mrf h SER 165 Ca 0.00 0.00 -0.74 0.00 -0.47 0.00 0.00 61.79 60.58 1mrf h SER 165 Cb 0.00 0.00 -0.29 0.00 -0.31 0.00 0.00 62.40 61.80 1mrf h SER 165 CO 0.00 0.00 -0.18 -0.76 -0.87 0.00 0.00 176.83 175.02 1mrf s LEU 166 N -5.01 6.01 0.00 5.97 1.43 -0.83 -4.86 118.68 121.40 1mrf s LEU 166 Ca 0.08 -2.48 0.00 0.00 -1.03 0.00 0.00 54.13 50.70 1mrf s LEU 166 Cb 0.10 -2.06 0.00 0.00 0.03 0.00 0.00 46.19 44.26 1mrf s LEU 166 CO 0.58 -0.57 0.00 -1.54 0.23 0.00 0.00 176.35 175.05 1mrf n SER 167 N 4.16 1.04 -0.09 2.29 3.41 -1.26 -4.29 113.62 118.88 1mrf n SER 167 Ca 0.04 -0.36 -0.09 0.00 -0.26 0.00 0.00 58.87 58.20 1mrf n SER 167 Cb 0.42 0.93 -0.02 0.00 -0.26 0.00 0.00 64.21 65.28 1mrf n SER 167 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1mrf h SER 168 N 0.00 0.36 -0.39 4.04 4.64 -1.95 -3.25 113.55 116.99 1mrf h SER 168 Ca 0.00 -0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.27 1mrf h SER 168 Cb 0.00 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.00 1mrf h SER 168 CO 0.00 0.30 0.00 -1.54 -0.87 0.00 0.00 176.83 174.72 1mrf n SER 169 N -4.85 4.66 -4.73 4.97 3.41 -1.26 -5.01 113.62 110.82 1mrf n SER 169 Ca -0.02 -2.97 -0.41 0.00 -0.26 0.00 0.00 58.87 55.21 1mrf n SER 169 Cb 0.05 -0.60 -0.04 0.00 -0.26 0.00 0.00 64.21 63.36 1mrf n SER 169 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1mrf s VAL 171 N -2.79 4.34 -0.12 -3.33 1.01 -1.23 -3.78 120.40 114.49 1mrf s VAL 171 Ca 0.47 1.88 0.02 0.00 0.00 0.00 0.00 61.98 64.36 1mrf s VAL 171 Cb 0.37 -4.20 0.01 0.00 0.00 0.00 0.00 36.38 32.56 1mrf s VAL 171 CO 0.12 0.26 -0.20 -1.00 0.00 0.00 0.00 175.10 174.28 1mrf s HIS 172 N 0.21 2.39 -0.27 5.22 3.76 -0.46 -4.97 115.29 121.18 1mrf s HIS 172 Ca 0.50 -1.15 -0.05 0.00 -0.15 0.00 0.00 55.06 54.21 1mrf s HIS 172 Cb -0.25 -1.65 0.01 0.00 1.11 0.00 0.00 32.58 31.79 1mrf s HIS 172 CO 0.31 -0.54 0.02 0.99 -0.85 0.00 0.00 174.74 174.67 1mrf s THR 173 N 0.81 3.57 -0.19 1.30 2.01 -1.26 -1.22 115.64 120.66 1mrf s THR 173 Ca -0.09 -0.73 -0.17 0.00 0.31 0.00 0.00 61.69 61.02 1mrf s THR 173 Cb -0.16 -2.80 -0.04 0.00 0.01 0.00 0.00 72.50 69.52 1mrf s THR 173 CO -0.00 0.18 0.43 -0.36 -0.69 0.00 0.00 174.62 174.17 1mrf s PHE 174 N 1.45 3.39 0.53 4.92 0.08 -0.24 -5.02 117.98 123.09 1mrf s PHE 174 Ca 0.03 0.67 -0.20 0.00 0.12 0.00 0.00 56.93 57.54 1mrf s PHE 174 Cb -0.16 -2.55 -0.08 0.00 -0.57 0.00 0.00 43.02 39.65 1mrf s PHE 174 CO -0.00 -0.00 0.84 -0.35 -0.10 0.00 0.00 175.22 175.61 1mrf n PRO 175 N 4.43 0.92 -2.18 0.24 -0.04 -1.26 -3.64 135.00 133.47 1mrf n PRO 175 Ca -0.08 0.35 -0.34 0.00 -0.04 0.00 0.00 63.50 63.39 1mrf n PRO 175 Cb 0.51 -1.97 0.00 0.00 -0.04 0.00 0.00 33.50 32.00 1mrf n PRO 175 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1mrf s ALA 176 N -1.49 2.72 0.08 0.55 0.00 -1.26 -4.72 121.76 117.63 1mrf s ALA 176 Ca 0.69 0.59 0.03 0.00 0.00 0.00 0.00 51.96 53.27 1mrf s ALA 176 Cb -0.48 -3.29 -0.03 0.00 0.00 0.00 0.00 23.12 19.32 1mrf s ALA 176 CO 0.53 -0.75 -0.09 -0.51 0.00 0.00 0.00 175.76 174.93 1mrf s LEU 177 N -4.11 2.37 -0.19 0.00 1.02 -0.48 -4.90 118.68 112.40 1mrf s LEU 177 Ca 0.67 -0.76 -0.22 0.00 0.02 0.00 0.00 54.13 53.84 1mrf s LEU 177 Cb -0.19 -0.25 -0.02 0.00 0.02 0.00 0.00 46.19 45.75 1mrf s LEU 177 CO 0.31 -0.26 0.68 -0.76 0.02 0.00 0.00 176.35 176.33 1mrf s LEU 178 N -2.27 4.16 -0.36 1.79 1.43 -1.26 -1.02 118.68 121.14 1mrf s LEU 178 Ca 0.02 0.92 0.01 0.00 -1.03 0.00 0.00 54.13 54.05 1mrf s LEU 178 Cb -0.04 -2.97 0.12 0.00 0.03 0.00 0.00 46.19 43.33 1mrf s LEU 178 CO -0.00 -0.29 0.16 -1.58 0.23 0.00 0.00 176.35 174.86 1mrf s GLN 179 N 1.91 0.94 -0.61 1.70 0.74 0.96 -4.81 119.66 120.50 1mrf s GLN 179 Ca 0.31 -1.48 -0.03 0.00 0.05 0.00 0.00 55.36 54.21 1mrf s GLN 179 Cb -0.16 -2.09 0.00 0.00 1.10 0.00 0.00 33.01 31.86 1mrf s GLN 179 CO 0.11 -1.07 0.52 0.43 -0.55 0.00 0.00 175.29 174.73 1mrf n SER 180 N 4.26 -3.48 0.00 6.67 7.64 -1.26 -3.00 113.62 124.45 1mrf n SER 180 Ca 0.03 -0.26 0.00 0.00 1.01 0.00 0.00 58.87 59.65 1mrf n SER 180 Cb 0.39 -2.61 0.00 0.00 -1.01 0.00 0.00 64.21 60.98 1mrf n SER 180 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1mrf n GLY 183 N -1.16 0.73 3.18 0.23 0.00 -1.26 -5.00 105.19 101.91 1mrf n GLY 183 Ca -0.03 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.76 1mrf n GLY 183 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1mrf s LEU 184 N 0.00 2.13 0.45 0.99 1.02 -1.16 -4.99 118.68 117.12 1mrf s LEU 184 Ca 0.00 -0.44 -0.17 0.00 0.02 0.00 0.00 54.13 53.54 1mrf s LEU 184 Cb 0.00 -0.79 -0.09 0.00 0.02 0.00 0.00 46.19 45.33 1mrf s LEU 184 CO 0.00 0.12 0.92 -0.31 0.02 0.00 0.00 176.35 177.10 1mrf s TYR 185 N -0.71 3.40 -0.17 0.29 2.02 -0.61 -0.03 117.35 121.54 1mrf s TYR 185 Ca 0.05 1.43 -0.11 0.00 -0.37 0.00 0.00 57.07 58.08 1mrf s TYR 185 Cb -0.08 -2.74 0.05 0.00 -0.40 0.00 0.00 41.96 38.80 1mrf s TYR 185 CO 0.01 -0.19 0.42 -0.08 -1.57 0.00 0.00 175.55 174.14 1mrf s THR 186 N -2.36 -0.02 0.31 -0.71 -1.32 -0.19 -0.90 115.64 110.45 1mrf s THR 186 Ca 0.58 0.07 0.03 0.00 -1.21 0.00 0.00 61.69 61.16 1mrf s THR 186 Cb -0.10 -0.61 -0.02 0.00 -1.51 0.00 0.00 72.50 70.26 1mrf s THR 186 CO 0.23 0.03 0.32 0.00 -2.21 0.00 0.00 174.62 172.99 1mrf s MET 187 N 1.10 1.71 0.20 7.08 0.23 -0.32 -1.38 119.30 127.92 1mrf s MET 187 Ca -0.07 -1.86 -0.08 0.00 -1.03 0.00 0.00 55.69 52.65 1mrf s MET 187 Cb -0.07 0.36 -0.02 0.00 -1.53 0.00 0.00 34.83 33.57 1mrf s MET 187 CO -0.09 -0.65 0.29 -1.54 -2.03 0.00 0.00 175.02 170.99 1mrf s SER 188 N -3.29 0.05 -0.02 -1.18 1.04 -1.24 -1.29 113.70 107.77 1mrf s SER 188 Ca 0.37 -1.04 -0.08 0.00 0.48 0.00 0.00 55.95 55.68 1mrf s SER 188 Cb 0.02 0.46 0.01 0.00 0.10 0.00 0.00 66.02 66.61 1mrf s SER 188 CO 0.23 -0.94 0.18 -0.55 0.98 0.00 0.00 173.24 173.13 1mrf s SER 189 N -3.04 -0.06 0.07 7.02 0.15 -1.09 -1.07 113.70 115.69 1mrf s SER 189 Ca 0.25 -0.03 0.03 0.00 0.70 0.00 0.00 55.95 56.90 1mrf s SER 189 Cb 0.03 0.27 -0.03 0.00 -1.71 0.00 0.00 66.02 64.58 1mrf s SER 189 CO 0.06 -0.31 -0.09 -0.94 1.20 0.00 0.00 173.24 173.16 1mrf s SER 190 N -1.03 1.18 0.02 5.45 1.04 -0.36 -1.92 113.70 118.09 1mrf s SER 190 Ca -0.11 -0.73 0.01 0.00 0.48 0.00 0.00 55.95 55.60 1mrf s SER 190 Cb -0.06 0.03 -0.02 0.00 0.10 0.00 0.00 66.02 66.08 1mrf s SER 190 CO 0.02 -0.26 -0.05 0.54 0.98 0.00 0.00 173.24 174.47 1mrf s VAL 191 N -2.13 0.30 -0.11 5.02 0.11 0.08 -1.35 120.40 122.32 1mrf s VAL 191 Ca -0.00 -0.70 0.03 0.00 -2.93 0.00 0.00 61.98 58.38 1mrf s VAL 191 Cb -0.05 -0.36 0.01 0.00 -1.53 0.00 0.00 36.38 34.45 1mrf s VAL 191 CO -0.00 -0.26 -0.21 -0.89 -3.33 0.00 0.00 175.10 170.40 1mrf s THR 192 N -0.95 1.90 0.26 5.04 2.01 -1.25 -0.34 115.64 122.31 1mrf s THR 192 Ca -0.08 -0.90 0.06 0.00 0.31 0.00 0.00 61.69 61.08 1mrf s THR 192 Cb -0.07 -1.67 -0.06 0.00 0.01 0.00 0.00 72.50 70.72 1mrf s THR 192 CO -0.00 0.52 -0.05 0.68 -0.69 0.00 0.00 174.62 175.08 1mrf s VAL 193 N 0.65 1.49 0.23 3.82 -7.23 -0.63 -4.68 120.40 114.06 1mrf s VAL 193 Ca -0.12 -2.10 -0.30 0.00 -1.81 0.00 0.00 61.98 57.64 1mrf s VAL 193 Cb -0.16 -2.40 -0.10 0.00 0.56 0.00 0.00 36.38 34.28 1mrf s VAL 193 CO 0.03 -0.33 1.48 -2.84 -0.31 0.00 0.00 175.10 173.13 1mrf s PRO 194 N -3.76 4.24 0.35 4.82 0.02 -1.26 -1.00 135.00 138.42 1mrf s PRO 194 Ca 0.29 2.33 0.13 0.00 0.02 0.00 0.00 61.00 63.77 1mrf s PRO 194 Cb 0.04 -3.11 0.99 0.00 0.02 0.00 0.00 34.50 32.44 1mrf s PRO 194 CO 0.11 -0.48 1.72 0.77 -0.33 0.00 0.00 177.00 178.79 1mrf h SER 195 N 5.41 0.58 0.80 2.53 0.02 -1.02 -1.11 113.55 120.76 1mrf h SER 195 Ca -0.45 0.13 0.00 0.00 -0.84 0.00 0.00 61.79 60.63 1mrf h SER 195 Cb 1.21 0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.81 1mrf h SER 195 CO 0.81 0.05 0.00 0.77 -1.14 0.00 0.00 176.83 177.31 1mrf h SER 196 N 0.47 0.00 0.68 3.07 4.64 -1.91 -3.09 113.55 117.42 1mrf h SER 196 Ca 0.66 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.98 1mrf h SER 196 Cb 1.43 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.52 1mrf h SER 196 CO -0.46 0.00 -0.47 0.35 -0.87 0.00 0.00 176.83 175.38 1mrf n THR 198 N -2.88 0.12 -4.47 2.95 -2.24 -0.42 -4.45 114.28 102.88 1mrf n THR 198 Ca 0.00 -0.09 -0.23 0.00 -2.27 0.00 0.00 64.05 61.47 1mrf n THR 198 Cb 0.25 0.03 -0.16 0.00 -2.10 0.00 0.00 70.33 68.35 1mrf n THR 198 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 1mrf s TRP 199 N -3.05 1.20 -2.00 4.78 -0.00 -1.17 -0.21 118.94 118.49 1mrf s TRP 199 Ca 0.10 -0.39 0.13 0.00 -0.00 0.00 0.00 56.10 55.94 1mrf s TRP 199 Cb 0.16 -0.89 0.78 0.00 -0.00 0.00 0.00 33.47 33.52 1mrf s TRP 199 CO 0.68 -0.21 1.48 -2.30 -0.00 0.00 0.00 176.95 176.61 1mrf n PRO 200 N 3.69 0.97 -0.13 5.86 -0.02 -1.26 -4.90 135.00 139.20 1mrf n PRO 200 Ca -0.22 0.00 -0.09 0.00 -2.02 0.00 0.00 63.50 61.17 1mrf n PRO 200 Cb 0.52 -1.21 -0.03 0.00 -0.02 0.00 0.00 33.50 32.76 1mrf n PRO 200 CO 0.00 0.00 0.00 0.77 1.98 0.00 0.00 175.50 178.25 1mrf h SER 202 N 0.00 -1.30 -3.09 2.55 0.02 -1.76 -3.39 113.55 106.58 1mrf h SER 202 Ca 0.00 0.21 -0.64 0.00 -0.84 0.00 0.00 61.79 60.52 1mrf h SER 202 Cb 0.00 0.59 -0.08 0.00 0.14 0.00 0.00 62.40 63.04 1mrf h SER 202 CO 0.00 -0.35 -0.57 -1.10 -1.14 0.00 0.00 176.83 173.67 1mrf s GLN 203 N -5.91 3.07 -0.05 3.45 -0.21 0.71 -5.10 119.66 115.62 1mrf s GLN 203 Ca -0.15 -0.54 -0.05 0.00 0.02 0.00 0.00 55.36 54.65 1mrf s GLN 203 Cb 0.13 -2.85 -0.04 0.00 1.00 0.00 0.00 33.01 31.24 1mrf s GLN 203 CO 0.66 0.62 0.17 0.95 -2.12 0.00 0.00 175.29 175.57 1mrf s THR 204 N -1.31 5.46 -0.05 -0.19 -4.23 -1.26 -4.42 115.64 109.63 1mrf s THR 204 Ca 0.27 0.01 0.05 0.00 -1.18 0.00 0.00 61.69 60.83 1mrf s THR 204 Cb -0.12 -3.48 -0.02 0.00 1.34 0.00 0.00 72.50 70.21 1mrf s THR 204 CO 0.19 0.45 -0.18 0.68 -0.54 0.00 0.00 174.62 175.22 1mrf s VAL 205 N -1.20 2.69 -0.04 2.29 -7.23 -1.26 -5.02 120.40 110.63 1mrf s VAL 205 Ca 0.22 -0.85 0.02 0.00 -1.81 0.00 0.00 61.98 59.56 1mrf s VAL 205 Cb -0.12 -2.03 0.01 0.00 0.56 0.00 0.00 36.38 34.80 1mrf s VAL 205 CO 0.13 0.58 -0.06 0.28 -0.31 0.00 0.00 175.10 175.71 1mrf s THR 206 N -0.50 0.63 0.01 5.32 -1.32 -1.26 -1.36 115.64 117.16 1mrf s THR 206 Ca 0.06 -0.22 -0.13 0.00 -1.21 0.00 0.00 61.69 60.19 1mrf s THR 206 Cb -0.12 -0.61 -0.06 0.00 -1.51 0.00 0.00 72.50 70.21 1mrf s THR 206 CO 0.01 0.23 0.38 0.00 -2.21 0.00 0.00 174.62 173.03 1mrf s SER 209 N -1.26 4.32 -0.17 0.00 0.01 0.64 -1.29 113.70 115.95 1mrf s SER 209 Ca 0.25 -0.23 0.01 0.00 1.31 0.00 0.00 55.95 57.29 1mrf s SER 209 Cb -0.15 -1.60 0.02 0.00 0.21 0.00 0.00 66.02 64.49 1mrf s SER 209 CO 0.14 0.19 -0.20 -0.69 0.41 0.00 0.00 173.24 173.09 1mrf s VAL 210 N 0.22 2.14 -0.15 3.43 1.01 -0.21 -1.29 120.40 125.55 1mrf s VAL 210 Ca -0.06 -0.92 -0.01 0.00 0.00 0.00 0.00 61.98 60.99 1mrf s VAL 210 Cb -0.15 -1.89 -0.01 0.00 0.00 0.00 0.00 36.38 34.33 1mrf s VAL 210 CO 0.04 0.54 -0.12 0.00 0.00 0.00 0.00 175.10 175.56 1mrf s ALA 211 N 1.16 2.63 -0.52 5.51 0.00 -0.42 -1.28 121.76 128.85 1mrf s ALA 211 Ca 0.02 -0.97 0.04 0.00 0.00 0.00 0.00 51.96 51.04 1mrf s ALA 211 Cb -0.14 -1.31 0.15 0.00 0.00 0.00 0.00 23.12 21.83 1mrf s ALA 211 CO -0.09 0.06 0.34 -1.58 0.00 0.00 0.00 175.76 174.49 1mrf s HIS 212 N 0.66 2.35 0.22 0.00 2.46 0.29 -1.70 115.29 119.58 1mrf s HIS 212 Ca -0.06 -2.73 -0.13 0.00 0.47 0.00 0.00 55.06 52.60 1mrf s HIS 212 Cb -0.15 -1.99 0.27 0.00 -0.13 0.00 0.00 32.58 30.58 1mrf s HIS 212 CO 0.02 -0.72 1.61 -1.35 -2.47 0.00 0.00 174.74 171.83 1mrf h PRO 213 N 6.07 -0.02 -1.17 2.88 0.11 -1.80 -1.04 132.00 137.04 1mrf h PRO 213 Ca 0.09 0.00 0.33 0.00 0.11 0.00 0.00 66.00 66.54 1mrf h PRO 213 Cb 0.87 0.01 -0.08 0.00 0.11 0.00 0.00 31.00 31.90 1mrf h PRO 213 CO 0.54 -0.01 0.79 0.00 -0.21 0.00 0.00 178.00 179.11 1mrf h ALA 214 N 1.62 2.71 -0.12 -0.75 0.00 -1.93 0.62 119.26 121.40 1mrf h ALA 214 Ca 0.33 0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.25 1mrf h ALA 214 Cb 0.53 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1mrf h ALA 214 CO -0.74 -1.12 -0.04 -1.13 0.00 0.00 0.00 179.25 176.22 1mrf n SER 215 N -4.44 2.86 -3.97 0.00 3.41 -0.43 -4.99 113.62 106.06 1mrf n SER 215 Ca 0.28 -3.18 -0.36 0.00 -0.26 0.00 0.00 58.87 55.35 1mrf n SER 215 Cb 1.14 -0.50 0.00 0.00 -0.26 0.00 0.00 64.21 64.59 1mrf n SER 215 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1mrf n SER 216 N -1.06 -3.02 -4.27 4.04 7.64 0.21 -4.95 113.62 112.21 1mrf n SER 216 Ca 0.20 -1.15 -0.30 0.00 1.01 0.00 0.00 58.87 58.62 1mrf n SER 216 Cb 0.77 -2.46 -0.16 0.00 -1.01 0.00 0.00 64.21 61.35 1mrf n SER 216 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1mrf s THR 217 N -3.72 1.91 -0.35 0.44 2.01 -0.96 -5.00 115.64 109.98 1mrf s THR 217 Ca 0.32 -1.02 0.03 0.00 0.31 0.00 0.00 61.69 61.33 1mrf s THR 217 Cb -0.15 -1.60 0.16 0.00 0.01 0.00 0.00 72.50 70.92 1mrf s THR 217 CO 0.93 0.54 0.40 -0.89 -0.69 0.00 0.00 174.62 174.90 1mrf s THR 218 N -0.44 -0.48 -0.11 -0.82 2.01 -1.25 -0.54 115.64 114.01 1mrf s THR 218 Ca 0.06 -0.66 0.01 0.00 0.31 0.00 0.00 61.69 61.40 1mrf s THR 218 Cb -0.10 -0.72 -0.02 0.00 0.01 0.00 0.00 72.50 71.67 1mrf s THR 218 CO 0.00 -0.44 -0.14 0.54 -0.69 0.00 0.00 174.62 173.89 1mrf s VAL 219 N 1.85 2.99 -0.00 3.82 0.11 -0.40 -4.95 120.40 123.82 1mrf s VAL 219 Ca 0.14 -0.70 0.00 0.00 -2.93 0.00 0.00 61.98 58.49 1mrf s VAL 219 Cb -0.13 -2.23 -0.04 0.00 -1.53 0.00 0.00 36.38 32.45 1mrf s VAL 219 CO -0.14 0.54 0.06 -1.81 -3.33 0.00 0.00 175.10 170.43 1mrf s ASP 220 N 0.06 5.55 -0.09 3.54 1.01 -1.26 -1.04 116.67 124.44 1mrf s ASP 220 Ca -0.05 0.11 0.00 0.00 0.71 0.00 0.00 52.55 53.31 1mrf s ASP 220 Cb -0.15 -1.56 0.02 0.00 1.01 0.00 0.00 42.92 42.24 1mrf s ASP 220 CO 0.04 0.27 -0.07 -0.75 0.21 0.00 0.00 175.17 174.88 1mrf s LYS 221 N -1.71 1.35 -0.04 8.23 2.47 -0.41 -5.00 119.74 124.63 1mrf s LYS 221 Ca 0.22 -0.21 -0.21 0.00 -1.56 0.00 0.00 55.97 54.21 1mrf s LYS 221 Cb -0.12 -1.39 -0.05 0.00 -1.46 0.00 0.00 37.83 34.81 1mrf s LYS 221 CO 0.13 -0.21 0.62 0.21 0.16 0.00 0.00 175.35 176.26 1mrf s LYS 222 N 1.50 4.37 -0.30 4.03 2.20 -1.26 -1.62 119.74 128.65 1mrf s LYS 222 Ca 0.00 0.75 -0.19 0.00 -0.36 0.00 0.00 55.97 56.17 1mrf s LYS 222 Cb -0.13 -3.39 -0.01 0.00 -1.51 0.00 0.00 37.83 32.79 1mrf s LYS 222 CO -0.05 0.24 0.56 -0.51 -0.36 0.00 0.00 175.35 175.23 1mrf s LEU 223 N 0.24 4.16 0.14 5.43 1.02 -0.46 -4.96 118.68 124.25 1mrf s LEU 223 Ca 0.33 0.34 0.09 0.00 0.02 0.00 0.00 54.13 54.91 1mrf s LEU 223 Cb -0.18 -2.71 -0.04 0.00 0.02 0.00 0.00 46.19 43.29 1mrf s LEU 223 CO 0.17 -0.42 -0.20 -1.61 0.02 0.00 0.00 176.35 174.31 1mrf s GLU 226 N 2.46 1.25 0.00 1.70 2.02 -1.26 -4.48 118.70 120.39 1mrf s GLU 226 Ca 0.22 -1.33 0.13 0.00 0.02 0.00 0.00 54.97 54.02 1mrf s GLU 226 Cb -0.15 -1.42 0.80 0.00 0.10 0.00 0.00 34.13 33.45 1mrf s GLU 226 CO 0.11 0.31 1.22 -0.35 0.02 0.00 0.00 175.26 176.57