#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1mjj s GLN 3 N 0.00 0.30 -0.18 5.55 -0.21 -0.51 -5.01 119.66 119.60 1mjj s GLN 3 Ca 0.00 -0.52 -0.00 0.00 0.02 0.00 0.00 55.36 54.86 1mjj s GLN 3 Cb 0.00 -0.00 0.04 0.00 1.00 0.00 0.00 33.01 34.05 1mjj s GLN 3 CO 0.00 -0.02 -0.06 -0.51 -2.12 0.00 0.00 175.29 172.59 1mjj s LEU 4 N -1.18 1.79 -0.27 2.90 1.43 -1.26 -1.30 118.68 120.78 1mjj s LEU 4 Ca -0.11 -0.75 -0.09 0.00 -1.03 0.00 0.00 54.13 52.14 1mjj s LEU 4 Cb -0.08 -0.98 -0.04 0.00 0.03 0.00 0.00 46.19 45.13 1mjj s LEU 4 CO -0.01 -0.19 0.14 -1.58 0.23 0.00 0.00 176.35 174.95 1mjj s GLN 5 N 1.58 3.76 0.12 1.70 0.74 0.29 -4.26 119.66 123.59 1mjj s GLN 5 Ca -0.00 -0.43 0.11 0.00 0.05 0.00 0.00 55.36 55.08 1mjj s GLN 5 Cb -0.16 -3.52 -0.04 0.00 1.10 0.00 0.00 33.01 30.39 1mjj s GLN 5 CO -0.08 -0.21 -0.27 -0.65 -0.55 0.00 0.00 175.29 173.54 1mjj s GLN 6 N 1.69 1.44 0.61 1.67 -0.21 -1.26 -1.66 119.66 121.94 1mjj s GLN 6 Ca 0.07 -1.30 -0.16 0.00 0.02 0.00 0.00 55.36 53.98 1mjj s GLN 6 Cb -0.16 -1.88 -0.03 0.00 1.00 0.00 0.00 33.01 31.95 1mjj s GLN 6 CO 0.08 0.45 1.09 -1.25 -2.12 0.00 0.00 175.29 173.53 1mjj s PRO 7 N -1.92 3.14 0.34 2.91 0.04 -1.26 -4.81 135.00 133.43 1mjj s PRO 7 Ca 0.13 1.33 0.06 0.00 0.04 0.00 0.00 61.00 62.57 1mjj s PRO 7 Cb -0.10 -2.00 0.62 0.00 0.04 0.00 0.00 34.50 33.06 1mjj s PRO 7 CO 0.05 -0.97 1.84 0.78 0.04 0.00 0.00 177.00 178.74 1mjj h GLY 8 N 0.42 0.38 -2.84 0.56 0.00 -1.97 -3.35 103.07 96.27 1mjj h GLY 8 Ca -0.47 -0.26 -0.03 0.00 0.00 0.00 0.00 47.33 46.57 1mjj h GLY 8 CO 0.56 0.24 0.07 0.00 0.00 0.00 0.00 176.54 177.41 1mjj s ALA 9 N -4.66 -1.15 -0.12 3.60 0.00 -1.26 -1.65 121.76 116.52 1mjj s ALA 9 Ca -0.06 0.04 -0.05 0.00 0.00 0.00 0.00 51.96 51.89 1mjj s ALA 9 Cb 0.15 0.82 0.06 0.00 0.00 0.00 0.00 23.12 24.14 1mjj s ALA 9 CO 0.76 -0.76 0.25 -1.21 0.00 0.00 0.00 175.76 174.80 1mjj s GLU 10 N -3.82 0.16 -0.33 0.00 0.41 -0.93 -4.92 118.70 109.28 1mjj s GLU 10 Ca 0.05 0.67 -0.12 0.00 -0.41 0.00 0.00 54.97 55.16 1mjj s GLU 10 Cb -0.00 -0.07 -0.02 0.00 -1.78 0.00 0.00 34.13 32.25 1mjj s GLU 10 CO -0.08 -0.25 0.22 -1.17 -0.49 0.00 0.00 175.26 173.49 1mjj s LEU 11 N 2.05 4.37 0.09 1.80 2.96 -1.26 -0.92 118.68 127.77 1mjj s LEU 11 Ca -0.02 -0.38 0.07 0.00 -0.22 0.00 0.00 54.13 53.58 1mjj s LEU 11 Cb -0.11 -2.11 -0.03 0.00 0.50 0.00 0.00 46.19 44.43 1mjj s LEU 11 CO -0.08 -0.20 -0.19 0.68 -1.32 0.00 0.00 176.35 175.23 1mjj s VAL 12 N 1.71 1.57 0.27 1.68 -7.23 -0.35 -4.98 120.40 113.07 1mjj s VAL 12 Ca 0.06 -1.49 -0.20 0.00 -1.81 0.00 0.00 61.98 58.54 1mjj s VAL 12 Cb -0.17 -1.44 -0.09 0.00 0.56 0.00 0.00 36.38 35.24 1mjj s VAL 12 CO 0.10 -0.10 0.78 -0.54 -0.31 0.00 0.00 175.10 175.03 1mjj s LYS 13 N -1.87 4.27 0.45 4.82 1.02 -1.26 -0.77 119.74 126.41 1mjj s LYS 13 Ca 0.04 0.94 -0.24 0.00 0.02 0.00 0.00 55.97 56.73 1mjj s LYS 13 Cb -0.10 -2.74 -0.09 0.00 -0.52 0.00 0.00 37.83 34.38 1mjj s LYS 13 CO 0.04 0.31 1.21 -0.35 -0.92 0.00 0.00 175.35 175.63 1mjj n PRO 14 N 0.42 1.70 0.00 -1.68 -0.04 -1.26 -0.93 135.00 133.21 1mjj n PRO 14 Ca 0.00 0.61 0.00 0.00 -0.04 0.00 0.00 63.50 64.07 1mjj n PRO 14 Cb 0.51 -2.33 0.00 0.00 -0.04 0.00 0.00 33.50 31.65 1mjj n PRO 14 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1mjj n GLY 15 N 0.91 2.85 2.76 0.55 0.00 0.29 -4.91 105.19 107.64 1mjj n GLY 15 Ca 0.08 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.89 1mjj n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1mjj n ALA 16 N -0.20 -1.50 -2.40 4.61 0.00 -0.11 -4.16 120.51 116.76 1mjj n ALA 16 Ca 0.00 -1.25 -0.20 0.00 0.00 0.00 0.00 53.44 51.99 1mjj n ALA 16 Cb 0.00 -0.07 -0.10 0.00 0.00 0.00 0.00 19.45 19.28 1mjj n ALA 16 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1mjj s SER 17 N -4.33 2.73 -0.08 0.00 0.15 -1.26 -1.03 113.70 109.87 1mjj s SER 17 Ca 0.54 -0.97 -0.05 0.00 0.70 0.00 0.00 55.95 56.18 1mjj s SER 17 Cb -0.02 -0.16 0.03 0.00 -1.71 0.00 0.00 66.02 64.16 1mjj s SER 17 CO 0.39 -0.10 0.20 0.54 1.20 0.00 0.00 173.24 175.47 1mjj s VAL 18 N -2.60 -0.03 -0.36 4.45 0.11 -0.42 -4.98 120.40 116.57 1mjj s VAL 18 Ca 0.21 0.10 -0.10 0.00 -2.93 0.00 0.00 61.98 59.25 1mjj s VAL 18 Cb -0.03 -0.30 0.03 0.00 -1.53 0.00 0.00 36.38 34.54 1mjj s VAL 18 CO 0.08 0.04 0.18 -0.75 -3.33 0.00 0.00 175.10 171.32 1mjj s LYS 19 N 0.77 2.83 0.11 1.54 2.20 -1.26 -0.17 119.74 125.76 1mjj s LYS 19 Ca -0.05 -1.07 -0.25 0.00 -0.36 0.00 0.00 55.97 54.24 1mjj s LYS 19 Cb -0.07 -3.67 -0.07 0.00 -1.51 0.00 0.00 37.83 32.51 1mjj s LYS 19 CO -0.04 -0.67 0.76 -0.51 -0.36 0.00 0.00 175.35 174.53 1mjj s LEU 20 N 1.53 4.54 0.17 5.43 1.43 0.18 -4.88 118.68 127.08 1mjj s LEU 20 Ca 0.02 1.55 0.06 0.00 -1.03 0.00 0.00 54.13 54.73 1mjj s LEU 20 Cb -0.19 -3.25 -0.04 0.00 0.03 0.00 0.00 46.19 42.74 1mjj s LEU 20 CO 0.06 0.14 0.05 -0.94 0.23 0.00 0.00 176.35 175.89 1mjj s SER 21 N -0.72 5.06 -0.26 2.29 1.04 -1.26 -1.52 113.70 118.33 1mjj s SER 21 Ca 0.36 -0.30 -0.01 0.00 0.48 0.00 0.00 55.95 56.48 1mjj s SER 21 Cb -0.22 -1.18 0.13 0.00 0.10 0.00 0.00 66.02 64.85 1mjj s SER 21 CO 0.25 0.08 0.31 0.00 0.98 0.00 0.00 173.24 174.85 1mjj s LYS 23 N 2.41 4.07 0.09 0.00 2.20 -0.66 -0.24 119.74 127.62 1mjj s LYS 23 Ca 0.10 -0.23 -0.07 0.00 -0.36 0.00 0.00 55.97 55.40 1mjj s LYS 23 Cb -0.14 -3.54 -0.06 0.00 -1.51 0.00 0.00 37.83 32.58 1mjj s LYS 23 CO -0.24 0.05 0.37 0.00 -0.36 0.00 0.00 175.35 175.16 1mjj s ALA 24 N 1.10 3.77 0.08 3.13 0.00 -0.47 -0.55 121.76 128.83 1mjj s ALA 24 Ca 0.08 -0.48 -0.15 0.00 0.00 0.00 0.00 51.96 51.41 1mjj s ALA 24 Cb -0.14 -2.18 0.03 0.00 0.00 0.00 0.00 23.12 20.83 1mjj s ALA 24 CO 0.05 0.62 0.34 -1.54 0.00 0.00 0.00 175.76 175.24 1mjj s SER 25 N -2.02 -0.16 0.00 0.00 1.04 -0.42 -4.88 113.70 107.26 1mjj s SER 25 Ca 0.35 -0.28 0.00 0.00 0.48 0.00 0.00 55.95 56.50 1mjj s SER 25 Cb -0.13 0.41 0.00 0.00 0.10 0.00 0.00 66.02 66.40 1mjj s SER 25 CO 0.20 -0.74 0.00 0.61 0.98 0.00 0.00 173.24 174.29 1mjj n GLY 26 N 0.13 0.75 3.63 7.32 0.00 -1.26 -1.43 105.19 114.33 1mjj n GLY 26 Ca -0.17 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.83 1mjj n GLY 26 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1mjj s TYR 27 N -2.33 -0.12 -0.63 1.61 -0.85 -1.26 -4.50 117.35 109.26 1mjj s TYR 27 Ca 0.00 -0.01 -0.28 0.00 -0.52 0.00 0.00 57.07 56.26 1mjj s TYR 27 Cb 0.00 0.56 0.02 0.00 0.38 0.00 0.00 41.96 42.92 1mjj s TYR 27 CO 0.00 -0.41 1.30 -0.08 -1.52 0.00 0.00 175.55 174.84 1mjj s THR 28 N -2.70 3.83 0.35 -3.49 -1.32 -1.26 -4.89 115.64 106.16 1mjj s THR 28 Ca 0.11 0.65 0.14 0.00 -1.21 0.00 0.00 61.69 61.39 1mjj s THR 28 Cb 0.01 -4.69 0.34 0.00 -1.51 0.00 0.00 72.50 66.66 1mjj s THR 28 CO -0.03 -1.45 1.72 0.15 -2.21 0.00 0.00 174.62 172.79 1mjj h PHE 29 N 10.30 0.89 0.00 9.09 3.57 -1.95 -2.27 116.94 136.57 1mjj h PHE 29 Ca -0.26 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.27 1mjj h PHE 29 Cb 1.07 -0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.56 1mjj h PHE 29 CO 1.07 -0.01 0.00 1.79 -2.23 0.00 0.00 178.31 178.93 1mjj h THR 30 N 0.45 0.00 -0.01 4.41 1.35 -1.90 -3.27 112.91 113.94 1mjj h THR 30 Ca 0.66 -0.30 0.00 0.00 -0.55 0.00 0.00 66.41 66.22 1mjj h THR 30 Cb 1.47 1.15 0.00 0.00 -1.73 0.00 0.00 68.15 69.04 1mjj h THR 30 CO -0.46 0.00 -0.31 0.59 -0.25 0.00 0.00 175.52 175.09 1mjj n ASN 31 N -2.67 1.12 -4.02 5.36 4.13 -0.85 -1.95 115.26 116.39 1mjj n ASN 31 Ca 0.01 -0.93 -0.18 0.00 1.68 0.00 0.00 54.58 55.16 1mjj n ASN 31 Cb 0.23 0.20 -0.15 0.00 -1.54 0.00 0.00 39.78 38.52 1mjj n ASN 31 CO 0.00 0.00 0.00 -0.31 0.28 0.00 0.00 177.26 177.23 1mjj s TYR 32 N -2.54 0.76 0.46 3.10 2.02 -1.23 -5.05 117.35 114.86 1mjj s TYR 32 Ca 0.22 -0.15 -0.25 0.00 -0.37 0.00 0.00 57.07 56.52 1mjj s TYR 32 Cb 0.19 -0.48 -0.08 0.00 -0.40 0.00 0.00 41.96 41.18 1mjj s TYR 32 CO 0.54 -0.01 1.44 0.91 -1.57 0.00 0.00 175.55 176.86 1mjj n TRP 33 N 2.82 2.73 -4.37 2.71 7.02 -1.26 -4.40 117.44 122.69 1mjj n TRP 33 Ca -0.14 0.43 -0.34 0.00 -1.02 0.00 0.00 57.50 56.44 1mjj n TRP 33 Cb 0.57 -2.46 -0.14 0.00 -2.42 0.00 0.00 31.31 26.85 1mjj n TRP 33 CO 0.00 0.00 0.00 0.42 -2.02 0.00 0.00 177.69 176.09 1mjj s ILE 34 N -1.19 3.15 0.15 -0.99 -1.09 -0.42 -2.80 121.20 118.01 1mjj s ILE 34 Ca 0.61 -0.60 0.08 0.00 -2.23 0.00 0.00 60.65 58.52 1mjj s ILE 34 Cb -0.45 -2.37 -0.04 0.00 -1.58 0.00 0.00 42.46 38.02 1mjj s ILE 34 CO 0.57 0.49 -0.10 0.20 -1.23 0.00 0.00 174.94 174.87 1mjj s ASN 35 N 0.85 4.32 -0.08 3.58 0.01 0.32 -1.30 114.94 122.63 1mjj s ASN 35 Ca -0.03 -0.49 0.04 0.00 -0.71 0.00 0.00 52.86 51.67 1mjj s ASN 35 Cb -0.15 -0.77 -0.00 0.00 0.41 0.00 0.00 41.25 40.74 1mjj s ASN 35 CO 0.01 0.13 -0.22 0.26 -1.51 0.00 0.00 177.10 175.77 1mjj s TRP 36 N -1.48 2.33 -0.02 2.20 0.52 -0.11 0.03 118.94 122.41 1mjj s TRP 36 Ca 0.23 -0.86 0.06 0.00 0.02 0.00 0.00 56.10 55.55 1mjj s TRP 36 Cb -0.10 -1.56 -0.01 0.00 -1.15 0.00 0.00 33.47 30.65 1mjj s TRP 36 CO 0.15 -0.33 -0.19 0.08 0.02 0.00 0.00 176.95 176.68 1mjj s VAL 37 N 0.22 1.51 -0.06 4.03 1.01 0.14 0.20 120.40 127.45 1mjj s VAL 37 Ca -0.13 -0.81 -0.00 0.00 0.00 0.00 0.00 61.98 61.04 1mjj s VAL 37 Cb -0.16 -1.26 -0.03 0.00 0.00 0.00 0.00 36.38 34.92 1mjj s VAL 37 CO 0.06 0.43 -0.01 -0.75 0.00 0.00 0.00 175.10 174.83 1mjj s LYS 38 N -0.37 2.88 -0.21 2.72 2.20 0.19 -0.56 119.74 126.60 1mjj s LYS 38 Ca 0.05 -0.49 -0.04 0.00 -0.36 0.00 0.00 55.97 55.14 1mjj s LYS 38 Cb -0.08 -2.72 0.10 0.00 -1.51 0.00 0.00 37.83 33.62 1mjj s LYS 38 CO -0.00 0.67 0.25 -1.14 -0.36 0.00 0.00 175.35 174.77 1mjj s GLN 39 N -1.06 0.22 0.19 4.03 0.74 0.19 -0.99 119.66 122.97 1mjj s GLN 39 Ca 0.15 0.28 -0.30 0.00 0.05 0.00 0.00 55.36 55.54 1mjj s GLN 39 Cb -0.11 -1.04 -0.08 0.00 1.10 0.00 0.00 33.01 32.88 1mjj s GLN 39 CO 0.04 -0.64 1.07 1.03 -0.55 0.00 0.00 175.29 176.24 1mjj s ARG 40 N 2.37 4.64 0.01 1.67 0.52 -1.26 -0.41 118.95 126.49 1mjj s ARG 40 Ca 0.08 1.67 -0.34 0.00 -0.52 0.00 0.00 55.73 56.62 1mjj s ARG 40 Cb -0.16 -3.28 -0.17 0.00 0.52 0.00 0.00 34.95 31.86 1mjj s ARG 40 CO -0.13 0.15 0.89 -2.30 0.02 0.00 0.00 175.30 173.94 1mjj n PRO 41 N 2.19 0.00 -0.84 3.54 -0.02 -1.26 0.41 135.00 139.02 1mjj n PRO 41 Ca 0.02 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.50 1mjj n PRO 41 Cb 0.46 -1.27 0.00 0.00 -0.02 0.00 0.00 33.50 32.67 1mjj n PRO 41 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1mjj n GLY 42 N 1.34 0.21 3.89 -1.23 0.00 -1.26 -4.97 105.19 103.18 1mjj n GLY 42 Ca 0.17 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.93 1mjj n GLY 42 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1mjj s GLN 43 N -1.11 2.25 0.30 1.61 -1.52 0.17 -5.14 119.66 116.21 1mjj s GLN 43 Ca 0.00 -2.04 -0.05 0.00 -1.95 0.00 0.00 55.36 51.32 1mjj s GLN 43 Cb 0.00 -2.07 0.07 0.00 -0.22 0.00 0.00 33.01 30.79 1mjj s GLN 43 CO 0.00 -0.60 0.36 0.41 -0.25 0.00 0.00 175.29 175.22 1mjj n GLY 44 N -1.73 -1.53 3.90 3.09 0.00 -1.26 -4.66 105.19 102.99 1mjj n GLY 44 Ca -0.03 -1.63 -0.33 0.00 0.00 0.00 0.00 46.02 44.03 1mjj n GLY 44 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1mjj s LEU 45 N 0.00 4.35 -0.07 0.99 1.43 -1.26 -4.21 118.68 119.91 1mjj s LEU 45 Ca 0.21 0.47 -0.03 0.00 -1.03 0.00 0.00 54.13 53.75 1mjj s LEU 45 Cb -0.01 -2.84 0.04 0.00 0.03 0.00 0.00 46.19 43.41 1mjj s LEU 45 CO 0.15 0.20 0.16 -0.70 0.23 0.00 0.00 176.35 176.39 1mjj s GLU 46 N -2.11 0.10 -0.05 1.70 2.12 -0.16 -4.97 118.70 115.33 1mjj s GLU 46 Ca 0.32 0.38 -0.30 0.00 0.36 0.00 0.00 54.97 55.73 1mjj s GLU 46 Cb -0.13 -0.17 -0.02 0.00 0.26 0.00 0.00 34.13 34.07 1mjj s GLU 46 CO 0.21 -0.16 1.02 -0.46 -0.54 0.00 0.00 175.26 175.32 1mjj s TRP 47 N 1.15 3.54 -0.21 5.30 -0.00 -1.26 0.56 118.94 128.03 1mjj s TRP 47 Ca -0.09 1.59 -0.19 0.00 -0.00 0.00 0.00 56.10 57.42 1mjj s TRP 47 Cb -0.11 -3.19 -0.19 0.00 -0.00 0.00 0.00 33.47 29.98 1mjj s TRP 47 CO -0.06 -0.27 0.14 -0.89 -0.00 0.00 0.00 176.95 175.87 1mjj n ILE 48 N 4.28 1.56 -0.22 5.86 5.41 0.13 -4.69 119.36 131.69 1mjj n ILE 48 Ca 0.08 -0.14 0.00 0.00 1.00 0.00 0.00 62.75 63.69 1mjj n ILE 48 Cb 0.49 -1.98 0.00 0.00 -0.71 0.00 0.00 39.64 37.44 1mjj n ILE 48 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1mjj n GLY 49 N 1.47 -2.31 3.47 7.39 0.00 -1.20 -0.41 105.19 113.60 1mjj n GLY 49 Ca -0.36 -1.22 -0.11 0.00 0.00 0.00 0.00 46.02 44.34 1mjj n GLY 49 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1mjj s ASN 50 N -0.23 0.13 -0.11 1.61 4.22 0.47 -0.93 114.94 120.09 1mjj s ASN 50 Ca 0.00 -1.14 -0.13 0.00 -2.14 0.00 0.00 52.86 49.45 1mjj s ASN 50 Cb 0.00 0.54 0.03 0.00 1.28 0.00 0.00 41.25 43.10 1mjj s ASN 50 CO 0.00 -1.08 0.34 -0.51 -2.04 0.00 0.00 177.10 173.81 1mjj s ILE 51 N -3.91 0.01 -0.44 0.54 2.07 -0.42 -1.58 121.20 117.47 1mjj s ILE 51 Ca 0.28 -0.09 -0.15 0.00 -1.41 0.00 0.00 60.65 59.28 1mjj s ILE 51 Cb 0.01 -0.52 0.05 0.00 0.13 0.00 0.00 42.46 42.14 1mjj s ILE 51 CO 0.12 -0.05 0.34 -0.47 -1.91 0.00 0.00 174.94 172.97 1mjj s TYR 52 N -0.11 3.25 0.33 3.50 5.04 -0.21 -1.30 117.35 127.85 1mjj s TYR 52 Ca -0.03 -0.82 0.10 0.00 -2.44 0.00 0.00 57.07 53.88 1mjj s TYR 52 Cb -0.03 -2.90 0.88 0.00 0.35 0.00 0.00 41.96 40.26 1mjj s TYR 52 CO 0.01 -0.71 1.75 -1.35 -1.34 0.00 0.00 175.55 173.91 1mjj h PRO 52 N 8.68 0.59 -0.95 4.97 0.11 -1.77 1.56 132.00 145.19 1mjj h PRO 52 Ca -0.28 -0.04 0.11 0.00 0.11 0.00 0.00 66.00 65.91 1mjj h PRO 52 Cb 1.11 -0.13 -0.07 0.00 0.11 0.00 0.00 31.00 32.02 1mjj h PRO 52 CO 0.81 0.39 0.61 0.78 -0.21 0.00 0.00 178.00 180.37 1mjj h GLY 53 N 0.60 1.45 0.00 -0.55 0.00 -1.66 -3.29 103.07 99.62 1mjj h GLY 53 Ca 0.62 -0.39 0.00 0.00 0.00 0.00 0.00 47.33 47.55 1mjj h GLY 53 CO -0.42 0.19 -0.05 -1.14 0.00 0.00 0.00 176.54 175.12 1mjj n SER 54 N -4.56 0.23 -0.42 0.19 3.41 -0.49 -5.00 113.62 106.97 1mjj n SER 54 Ca 0.17 -0.41 -0.05 0.00 -0.26 0.00 0.00 58.87 58.31 1mjj n SER 54 Cb 0.33 0.87 -0.02 0.00 -0.26 0.00 0.00 64.21 65.13 1mjj n SER 54 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1mjj n SER 55 N -0.89 -4.29 -4.75 4.04 7.64 0.52 -4.97 113.62 110.92 1mjj n SER 55 Ca 0.00 0.14 -0.41 0.00 1.01 0.00 0.00 58.87 59.60 1mjj n SER 55 Cb 0.00 -2.27 -0.02 0.00 -1.01 0.00 0.00 64.21 60.91 1mjj n SER 55 CO 0.00 0.00 0.00 -0.47 -3.01 0.00 0.00 175.04 171.56 1mjj s TYR 56 N -2.00 2.98 0.21 1.43 5.04 -1.21 -4.72 117.35 119.08 1mjj s TYR 56 Ca 0.00 1.06 0.09 0.00 -2.44 0.00 0.00 57.07 55.78 1mjj s TYR 56 Cb 0.00 -3.83 -0.05 0.00 0.35 0.00 0.00 41.96 38.43 1mjj s TYR 56 CO 0.00 -2.66 -0.16 0.95 -1.34 0.00 0.00 175.55 172.34 1mjj s THR 57 N -0.20 1.90 -0.03 4.34 -4.23 -1.26 -1.04 115.64 115.12 1mjj s THR 57 Ca 0.58 -2.21 0.01 0.00 -1.18 0.00 0.00 61.69 58.89 1mjj s THR 57 Cb -0.42 -2.07 0.02 0.00 1.34 0.00 0.00 72.50 71.37 1mjj s THR 57 CO 0.46 -0.51 -0.02 -1.00 -0.54 0.00 0.00 174.62 173.00 1mjj s HIS 58 N -2.73 0.51 0.02 3.99 3.76 -0.61 -4.99 115.29 115.23 1mjj s HIS 58 Ca 0.23 -0.09 0.08 0.00 -0.15 0.00 0.00 55.06 55.12 1mjj s HIS 58 Cb -0.02 -0.51 -0.02 0.00 1.11 0.00 0.00 32.58 33.13 1mjj s HIS 58 CO 0.08 -0.15 -0.23 0.71 -0.85 0.00 0.00 174.74 174.30 1mjj s TYR 59 N 0.91 2.04 0.08 1.40 1.51 -1.26 -0.40 117.35 121.63 1mjj s TYR 59 Ca -0.11 -0.39 -0.31 0.00 -1.01 0.00 0.00 57.07 55.26 1mjj s TYR 59 Cb -0.14 -1.26 -0.06 0.00 -0.11 0.00 0.00 41.96 40.40 1mjj s TYR 59 CO -0.01 0.05 1.21 1.21 -1.11 0.00 0.00 175.55 176.90 1mjj s ASN 60 N -0.94 7.07 0.56 2.29 3.84 0.45 -4.87 114.94 123.35 1mjj s ASN 60 Ca 0.09 2.05 0.27 0.00 0.21 0.00 0.00 52.86 55.48 1mjj s ASN 60 Cb -0.09 -2.58 1.49 0.00 -0.55 0.00 0.00 41.25 39.52 1mjj s ASN 60 CO 0.01 -0.46 2.00 -0.33 -2.79 0.00 0.00 177.10 175.53 1mjj h GLU 61 N 6.61 0.00 0.00 0.43 5.08 -1.95 0.12 114.58 124.86 1mjj h GLU 61 Ca -0.42 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.94 1mjj h GLU 61 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 1mjj h GLU 61 CO 0.81 0.00 0.00 0.87 -1.00 0.00 0.00 179.01 179.69 1mjj h LYS 62 N 0.00 0.00 -0.00 2.33 1.79 -1.94 -3.00 116.57 115.76 1mjj h LYS 62 Ca 0.19 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.66 1mjj h LYS 62 Cb 0.88 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.53 1mjj h LYS 62 CO -0.00 0.00 0.00 1.19 -1.08 0.00 0.00 179.45 179.56 1mjj n PHE 63 N -2.60 0.00 -0.31 -1.35 3.72 0.38 -4.79 117.46 112.52 1mjj n PHE 63 Ca 0.01 -0.33 0.13 0.00 -0.05 0.00 0.00 57.45 57.21 1mjj n PHE 63 Cb 0.21 -0.03 0.37 0.00 -0.94 0.00 0.00 39.48 39.08 1mjj n PHE 63 CO 0.00 0.00 0.00 1.57 -0.05 0.00 0.00 176.76 178.28 1mjj h LYS 64 N 0.00 0.68 -0.09 -1.08 2.10 -1.34 0.43 116.57 117.27 1mjj h LYS 64 Ca 0.00 -0.04 0.00 0.00 -2.00 0.00 0.00 60.65 58.61 1mjj h LYS 64 Cb 0.33 -0.15 0.00 0.00 -0.90 0.00 0.00 32.23 31.51 1mjj h LYS 64 CO 0.00 0.45 0.00 0.09 -2.00 0.00 0.00 179.45 177.99 1mjj n ASN 65 N -4.64 1.84 -0.03 7.07 3.02 -1.26 -4.38 115.26 116.87 1mjj n ASN 65 Ca 0.21 -1.65 -0.04 0.00 -0.03 0.00 0.00 54.58 53.06 1mjj n ASN 65 Cb 0.55 -0.05 -0.03 0.00 -0.61 0.00 0.00 39.78 39.64 1mjj n ASN 65 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 1mjj n LYS 66 N 0.43 1.32 -4.33 3.52 3.00 -0.03 -5.01 118.16 117.06 1mjj n LYS 66 Ca 0.18 0.02 -0.30 0.00 -0.00 0.00 0.00 58.31 58.20 1mjj n LYS 66 Cb 0.39 -1.13 -0.10 0.00 0.00 0.00 0.00 35.03 34.19 1mjj n LYS 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1mjj s ALA 67 N -2.13 2.96 -0.05 3.14 0.00 -0.23 -4.15 121.76 121.29 1mjj s ALA 67 Ca -0.06 -1.17 -0.02 0.00 0.00 0.00 0.00 51.96 50.70 1mjj s ALA 67 Cb 0.02 -0.96 0.04 0.00 0.00 0.00 0.00 23.12 22.22 1mjj s ALA 67 CO 0.17 0.63 0.09 0.99 0.00 0.00 0.00 175.76 177.64 1mjj s THR 68 N -1.14 -0.16 -0.13 0.00 2.01 -0.96 -4.79 115.64 110.47 1mjj s THR 68 Ca 0.20 0.40 -0.06 0.00 0.31 0.00 0.00 61.69 62.54 1mjj s THR 68 Cb -0.11 -0.20 -0.04 0.00 0.01 0.00 0.00 72.50 72.16 1mjj s THR 68 CO 0.12 0.17 0.10 -0.76 -0.69 0.00 0.00 174.62 173.56 1mjj s LEU 69 N 2.21 4.16 0.24 4.42 1.43 -1.26 -1.76 118.68 128.12 1mjj s LEU 69 Ca 0.04 0.34 -0.02 0.00 -1.03 0.00 0.00 54.13 53.46 1mjj s LEU 69 Cb -0.12 -2.01 -0.03 0.00 0.03 0.00 0.00 46.19 44.06 1mjj s LEU 69 CO -0.04 0.36 0.25 0.42 0.23 0.00 0.00 176.35 177.57 1mjj s THR 70 N -0.73 0.00 0.03 5.49 -4.23 -0.88 -5.01 115.64 110.31 1mjj s THR 70 Ca 0.13 -1.84 -0.09 0.00 -1.18 0.00 0.00 61.69 58.71 1mjj s THR 70 Cb -0.12 -2.45 0.00 0.00 1.34 0.00 0.00 72.50 71.27 1mjj s THR 70 CO 0.03 0.00 0.18 0.68 -0.54 0.00 0.00 174.62 174.96 1mjj s VAL 71 N -3.93 0.10 -0.42 2.29 -7.23 -1.26 -0.91 120.40 109.05 1mjj s VAL 71 Ca 0.35 -0.84 0.04 0.00 -1.81 0.00 0.00 61.98 59.71 1mjj s VAL 71 Cb 0.04 -0.78 0.11 0.00 0.56 0.00 0.00 36.38 36.32 1mjj s VAL 71 CO 0.14 -0.47 0.15 -0.62 -0.31 0.00 0.00 175.10 173.99 1mjj s ASP 72 N -1.87 4.63 0.28 4.85 -1.08 0.25 -4.96 116.67 118.76 1mjj s ASP 72 Ca -0.08 -2.50 0.22 0.00 -0.52 0.00 0.00 52.55 49.67 1mjj s ASP 72 Cb -0.03 -1.65 1.03 0.00 -1.46 0.00 0.00 42.92 40.82 1mjj s ASP 72 CO -0.02 -0.33 1.68 0.35 0.52 0.00 0.00 175.17 177.37 1mjj n THR 73 N 3.80 0.92 0.19 1.71 -2.24 -1.26 -0.17 114.28 117.23 1mjj n THR 73 Ca 0.04 0.41 0.08 0.00 -2.27 0.00 0.00 64.05 62.31 1mjj n THR 73 Cb 0.38 -1.37 0.21 0.00 -2.10 0.00 0.00 70.33 67.46 1mjj n THR 73 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 1mjj h SER 74 N 0.00 0.00 0.00 3.42 0.02 -1.96 -3.26 113.55 111.77 1mjj h SER 74 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1mjj h SER 74 Cb 0.23 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.77 1mjj h SER 74 CO 0.00 0.26 0.00 -1.54 -1.14 0.00 0.00 176.83 174.41 1mjj n SER 75 N -3.22 1.03 -3.51 3.07 3.41 -0.87 -5.03 113.62 108.50 1mjj n SER 75 Ca 0.02 -1.14 -0.22 0.00 -0.26 0.00 0.00 58.87 57.27 1mjj n SER 75 Cb 0.58 0.00 0.05 0.00 -0.26 0.00 0.00 64.21 64.58 1mjj n SER 75 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1mjj n SER 76 N -0.07 -4.56 -4.02 4.04 7.64 0.76 -4.78 113.62 112.62 1mjj n SER 76 Ca 0.00 -0.83 -0.22 0.00 1.01 0.00 0.00 58.87 58.83 1mjj n SER 76 Cb 0.07 -4.35 -0.16 0.00 -1.01 0.00 0.00 64.21 58.76 1mjj n SER 76 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 1mjj s THR 77 N -3.48 0.93 -0.01 0.44 2.01 -0.95 -1.36 115.64 113.21 1mjj s THR 77 Ca 0.32 -0.42 -0.02 0.00 0.31 0.00 0.00 61.69 61.88 1mjj s THR 77 Cb -0.08 -0.83 -0.04 0.00 0.01 0.00 0.00 72.50 71.57 1mjj s THR 77 CO 0.80 0.29 0.15 0.00 -0.69 0.00 0.00 174.62 175.16 1mjj s ALA 78 N 0.27 3.84 0.07 7.40 0.00 0.67 -0.59 121.76 133.41 1mjj s ALA 78 Ca -0.05 -0.79 0.05 0.00 0.00 0.00 0.00 51.96 51.16 1mjj s ALA 78 Cb -0.10 -1.79 -0.03 0.00 0.00 0.00 0.00 23.12 21.20 1mjj s ALA 78 CO 0.01 0.72 -0.14 0.71 0.00 0.00 0.00 175.76 177.07 1mjj s TYR 79 N -1.27 1.17 -0.11 0.00 2.02 -0.08 -1.15 117.35 117.92 1mjj s TYR 79 Ca 0.25 -0.45 -0.02 0.00 -0.37 0.00 0.00 57.07 56.48 1mjj s TYR 79 Cb -0.12 -0.66 0.04 0.00 -0.40 0.00 0.00 41.96 40.81 1mjj s TYR 79 CO 0.17 0.04 0.02 1.41 -1.57 0.00 0.00 175.55 175.62 1mjj s MET 80 N -1.68 0.50 -0.17 -0.62 -2.45 -0.57 -2.07 119.30 112.24 1mjj s MET 80 Ca -0.02 -0.02 -0.12 0.00 -1.25 0.00 0.00 55.69 54.27 1mjj s MET 80 Cb -0.10 -1.31 -0.05 0.00 1.25 0.00 0.00 34.83 34.62 1mjj s MET 80 CO 0.02 -0.43 0.22 -1.14 1.05 0.00 0.00 175.02 174.74 1mjj s GLN 81 N 1.98 4.15 0.40 4.11 0.74 -0.72 0.52 119.66 130.84 1mjj s GLN 81 Ca 0.03 -0.03 0.08 0.00 0.05 0.00 0.00 55.36 55.49 1mjj s GLN 81 Cb -0.14 -3.40 -0.05 0.00 1.10 0.00 0.00 33.01 30.52 1mjj s GLN 81 CO -0.06 0.32 0.17 -0.51 -0.55 0.00 0.00 175.29 174.66 1mjj s LEU 82 N 0.25 3.12 0.00 3.68 1.43 0.76 -2.28 118.68 125.65 1mjj s LEU 82 Ca 0.13 -1.05 0.00 0.00 -1.03 0.00 0.00 54.13 52.19 1mjj s LEU 82 Cb -0.12 -1.46 0.00 0.00 0.03 0.00 0.00 46.19 44.64 1mjj s LEU 82 CO 0.02 -0.50 0.00 -1.20 0.23 0.00 0.00 176.35 174.90 1mjj n SER 82 N -1.21 0.00 -4.77 2.29 7.64 -1.05 -1.30 113.62 115.22 1mjj n SER 82 Ca -0.01 0.00 -0.39 0.00 1.01 0.00 0.00 58.87 59.47 1mjj n SER 82 Cb 0.64 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.83 1mjj n SER 82 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1mjj s LEU 82 N 0.00 4.25 0.36 -3.43 1.43 -0.20 -4.68 118.68 116.42 1mjj s LEU 82 Ca 0.00 2.59 0.04 0.00 -1.03 0.00 0.00 54.13 55.73 1mjj s LEU 82 Cb 0.00 -3.88 -0.03 0.00 0.03 0.00 0.00 46.19 42.31 1mjj s LEU 82 CO 0.00 -0.75 0.15 0.42 0.23 0.00 0.00 176.35 176.40 1mjj s THR 83 N -1.27 0.51 0.56 5.49 -4.23 -1.26 -0.55 115.64 114.89 1mjj s THR 83 Ca 0.55 -2.00 0.24 0.00 -1.18 0.00 0.00 61.69 59.31 1mjj s THR 83 Cb -0.37 -2.45 0.33 0.00 1.34 0.00 0.00 72.50 71.35 1mjj s THR 83 CO 0.47 0.00 2.16 0.77 -0.54 0.00 0.00 174.62 177.48 1mjj h SER 84 N 1.98 0.00 0.13 3.99 4.64 -1.97 -0.19 113.55 122.13 1mjj h SER 84 Ca -0.34 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.98 1mjj h SER 84 Cb 1.26 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.35 1mjj h SER 84 CO 0.54 0.00 -0.01 0.44 -0.87 0.00 0.00 176.83 176.93 1mjj h ASP 85 N 0.00 0.00 0.56 4.97 3.32 -1.95 -1.61 116.42 121.70 1mjj h ASP 85 Ca 0.04 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.09 1mjj h ASP 85 Cb 0.21 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.76 1mjj h ASP 85 CO -0.00 0.01 -0.35 0.47 -1.72 0.00 0.00 179.24 177.66 1mjj n ASP 86 N -3.35 0.46 -4.68 6.45 8.00 -0.08 -4.84 116.55 118.51 1mjj n ASP 86 Ca -0.03 -0.20 -0.42 0.00 0.71 0.00 0.00 54.79 54.85 1mjj n ASP 86 Cb 0.11 0.07 -0.03 0.00 -0.02 0.00 0.00 41.12 41.25 1mjj n ASP 86 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 1mjj s SER 87 N -2.91 6.70 -0.09 -2.24 0.01 -0.61 -4.87 113.70 109.69 1mjj s SER 87 Ca 0.14 2.29 -0.32 0.00 1.31 0.00 0.00 55.95 59.37 1mjj s SER 87 Cb 0.18 -2.55 0.12 0.00 0.21 0.00 0.00 66.02 63.98 1mjj s SER 87 CO 0.63 -0.85 1.40 0.00 0.41 0.00 0.00 173.24 174.83 1mjj s ALA 88 N 3.08 -2.64 -0.08 1.44 0.00 -0.71 -4.79 121.76 118.07 1mjj s ALA 88 Ca 0.71 0.57 -0.16 0.00 0.00 0.00 0.00 51.96 53.07 1mjj s ALA 88 Cb -0.35 0.58 -0.05 0.00 0.00 0.00 0.00 23.12 23.30 1mjj s ALA 88 CO 0.29 -1.12 0.42 0.08 0.00 0.00 0.00 175.76 175.44 1mjj s VAL 89 N -2.02 5.14 -0.22 0.00 1.01 0.45 -0.45 120.40 124.31 1mjj s VAL 89 Ca 0.23 0.85 -0.01 0.00 0.00 0.00 0.00 61.98 63.06 1mjj s VAL 89 Cb 0.04 -3.75 0.02 0.00 0.00 0.00 0.00 36.38 32.69 1mjj s VAL 89 CO -0.05 0.43 -0.11 -0.31 0.00 0.00 0.00 175.10 175.06 1mjj s TYR 90 N -0.02 2.96 -0.05 5.22 1.51 0.25 -0.64 117.35 126.58 1mjj s TYR 90 Ca 0.24 -1.56 -0.04 0.00 -1.01 0.00 0.00 57.07 54.69 1mjj s TYR 90 Cb -0.15 -2.00 -0.04 0.00 -0.11 0.00 0.00 41.96 39.65 1mjj s TYR 90 CO 0.10 -0.74 0.16 0.71 -1.11 0.00 0.00 175.55 174.67 1mjj s TYR 91 N 1.32 3.56 0.13 2.71 2.02 0.28 -0.76 117.35 126.60 1mjj s TYR 91 Ca 0.02 0.42 0.06 0.00 -0.37 0.00 0.00 57.07 57.20 1mjj s TYR 91 Cb -0.15 -1.87 -0.04 0.00 -0.40 0.00 0.00 41.96 39.50 1mjj s TYR 91 CO -0.07 0.68 0.02 0.00 -1.57 0.00 0.00 175.55 174.61 1mjj s ALA 93 N -1.53 -1.33 0.48 0.00 0.00 0.10 -1.16 121.76 118.33 1mjj s ALA 93 Ca 0.27 1.69 0.06 0.00 0.00 0.00 0.00 51.96 53.98 1mjj s ALA 93 Cb -0.11 -1.00 0.06 0.00 0.00 0.00 0.00 23.12 22.08 1mjj s ALA 93 CO 0.19 -0.28 0.52 0.27 0.00 0.00 0.00 175.76 176.46 1mjj n ASN 94 N 3.60 2.15 -3.54 0.00 2.04 -0.43 0.12 115.26 119.20 1mjj n ASN 94 Ca -0.18 -2.47 -0.19 0.00 -0.44 0.00 0.00 54.58 51.30 1mjj n ASN 94 Cb 0.56 -0.20 -0.14 0.00 -2.53 0.00 0.00 39.78 37.48 1mjj n ASN 94 CO 0.00 0.00 0.00 -0.75 -0.44 0.00 0.00 177.26 176.07 1mjj s LYS 95 N -4.09 0.15 -0.48 -3.83 2.20 -1.12 -2.04 119.74 110.53 1mjj s LYS 95 Ca 0.39 0.22 -0.11 0.00 -0.36 0.00 0.00 55.97 56.12 1mjj s LYS 95 Cb -0.03 -1.15 0.12 0.00 -1.51 0.00 0.00 37.83 35.26 1mjj s LYS 95 CO 0.25 -0.60 0.36 -0.51 -0.36 0.00 0.00 175.35 174.49 1mjj s LEU 96 N 2.30 5.72 0.00 5.43 2.01 -0.56 -4.33 118.68 129.25 1mjj s LEU 96 Ca 0.05 -1.83 0.00 0.00 0.01 0.00 0.00 54.13 52.37 1mjj s LEU 96 Cb -0.15 -2.05 0.00 0.00 0.01 0.00 0.00 46.19 44.00 1mjj s LEU 96 CO -0.11 -0.70 0.00 0.61 1.01 0.00 0.00 176.35 177.16 1mjj n GLY 97 N 4.98 2.58 0.02 -3.19 0.00 -1.26 -1.66 105.19 106.65 1mjj n GLY 97 Ca -0.09 -0.28 0.12 0.00 0.00 0.00 0.00 46.02 45.77 1mjj n GLY 97 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1mjj n TRP 98 N 13.12 0.13 -3.51 1.61 7.02 -1.26 -4.89 117.44 129.66 1mjj n TRP 98 Ca 0.00 0.04 -0.41 0.00 -1.02 0.00 0.00 57.50 56.11 1mjj n TRP 98 Cb 0.00 -0.40 -0.10 0.00 -2.42 0.00 0.00 31.31 28.38 1mjj n TRP 98 CO 0.00 0.00 0.00 -0.06 -2.02 0.00 0.00 177.69 175.61 1mjj s PHE 99 N -3.03 3.23 0.30 -5.99 0.08 -0.67 -5.08 117.98 106.82 1mjj s PHE 99 Ca 0.11 -0.32 -0.15 0.00 0.12 0.00 0.00 56.93 56.68 1mjj s PHE 99 Cb 0.17 -2.51 -0.09 0.00 -0.57 0.00 0.00 43.02 40.02 1mjj s PHE 99 CO 0.66 -0.43 0.72 -1.25 -0.10 0.00 0.00 175.22 174.82 1mjj s PRO 101 N 1.71 4.03 0.02 0.24 0.04 -1.26 -1.49 135.00 138.29 1mjj s PRO 101 Ca 0.06 0.68 0.08 0.00 0.04 0.00 0.00 61.00 61.85 1mjj s PRO 101 Cb -0.18 -2.52 -0.02 0.00 0.04 0.00 0.00 34.50 31.82 1mjj s PRO 101 CO 0.10 0.21 -0.23 0.71 0.04 0.00 0.00 177.00 177.83 1mjj s TYR 102 N -1.90 2.02 0.11 0.56 2.02 -0.87 -4.95 117.35 114.35 1mjj s TYR 102 Ca 0.52 -0.39 0.09 0.00 -0.37 0.00 0.00 57.07 56.92 1mjj s TYR 102 Cb -0.11 -1.24 -0.04 0.00 -0.40 0.00 0.00 41.96 40.16 1mjj s TYR 102 CO 0.18 0.06 -0.18 -1.58 -1.57 0.00 0.00 175.55 172.46 1mjj s TRP 103 N -0.70 2.55 0.91 2.71 0.52 -1.26 -1.31 118.94 122.36 1mjj s TRP 103 Ca 0.09 -0.26 -0.14 0.00 0.02 0.00 0.00 56.10 55.81 1mjj s TRP 103 Cb -0.09 -1.37 0.17 0.00 -1.15 0.00 0.00 33.47 31.04 1mjj s TRP 103 CO 0.01 0.37 1.27 0.20 0.02 0.00 0.00 176.95 178.82 1mjj s GLY 104 N -2.05 1.75 0.00 0.98 0.00 -0.31 -4.62 107.32 103.08 1mjj s GLY 104 Ca 0.18 -1.16 0.29 0.00 0.00 0.00 0.00 44.72 44.03 1mjj s GLY 104 CO 0.10 -0.46 1.93 0.61 0.00 0.00 0.00 173.10 175.28 1mjj n GLN 105 N -3.61 0.07 0.00 2.90 -0.00 -1.26 -4.76 117.38 110.72 1mjj n GLN 105 Ca 0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.14 1mjj n GLN 105 Cb 0.60 -1.50 0.00 0.00 -0.00 0.00 0.00 30.24 29.34 1mjj n GLN 105 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 1mjj n GLY 106 N 1.47 -1.10 3.46 2.61 0.00 -1.26 -4.98 105.19 105.39 1mjj n GLY 106 Ca 0.08 -1.31 -0.36 0.00 0.00 0.00 0.00 46.02 44.43 1mjj n GLY 106 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1mjj s THR 107 N -1.59 4.27 -0.47 2.61 2.01 0.06 -4.59 115.64 117.93 1mjj s THR 107 Ca 0.00 -0.19 -0.25 0.00 0.31 0.00 0.00 61.69 61.55 1mjj s THR 107 Cb 0.00 -2.98 0.03 0.00 0.01 0.00 0.00 72.50 69.56 1mjj s THR 107 CO 0.00 0.37 0.93 -0.22 -0.69 0.00 0.00 174.62 175.01 1mjj s LEU 108 N 1.40 4.00 -0.17 4.42 2.96 -0.66 -0.58 118.68 130.05 1mjj s LEU 108 Ca 0.05 0.07 -0.14 0.00 -0.22 0.00 0.00 54.13 53.89 1mjj s LEU 108 Cb -0.15 -3.16 -0.04 0.00 0.50 0.00 0.00 46.19 43.34 1mjj s LEU 108 CO 0.03 -1.08 0.32 -0.69 -1.32 0.00 0.00 176.35 173.61 1mjj s VAL 109 N 3.81 5.28 -0.23 1.68 1.01 0.41 -2.19 120.40 130.16 1mjj s VAL 109 Ca 0.37 0.59 -0.02 0.00 0.00 0.00 0.00 61.98 62.92 1mjj s VAL 109 Cb -0.10 -3.66 0.01 0.00 0.00 0.00 0.00 36.38 32.63 1mjj s VAL 109 CO 0.26 0.35 -0.08 -0.89 0.00 0.00 0.00 175.10 174.74 1mjj s THR 110 N 0.72 2.90 -0.48 3.92 2.01 -0.09 -1.73 115.64 122.89 1mjj s THR 110 Ca 0.17 -0.83 -0.19 0.00 0.31 0.00 0.00 61.69 61.15 1mjj s THR 110 Cb -0.14 -2.38 0.04 0.00 0.01 0.00 0.00 72.50 70.04 1mjj s THR 110 CO 0.05 0.34 0.60 -0.69 -0.69 0.00 0.00 174.62 174.23 1mjj s VAL 111 N 1.37 4.89 -0.09 3.82 1.01 -1.26 -1.21 120.40 128.94 1mjj s VAL 111 Ca 0.03 -0.31 -0.24 0.00 0.00 0.00 0.00 61.98 61.46 1mjj s VAL 111 Cb -0.15 -4.24 0.05 0.00 0.00 0.00 0.00 36.38 32.05 1mjj s VAL 111 CO -0.06 -0.70 0.55 -0.55 0.00 0.00 0.00 175.10 174.35 1mjj s SER 112 N 2.38 -0.52 0.19 3.32 0.15 0.05 -4.67 113.70 114.60 1mjj s SER 112 Ca 0.17 0.67 0.24 0.00 0.70 0.00 0.00 55.95 57.73 1mjj s SER 112 Cb -0.17 0.65 0.45 0.00 -1.71 0.00 0.00 66.02 65.24 1mjj s SER 112 CO 0.14 -0.46 1.46 0.00 1.20 0.00 0.00 173.24 175.58 1mjj h ALA 113 N 3.83 0.74 -2.80 5.45 0.00 -1.95 -3.36 119.26 121.16 1mjj h ALA 113 Ca -0.28 0.00 -0.51 0.00 0.00 0.00 0.00 54.91 54.12 1mjj h ALA 113 Cb 1.16 0.00 0.06 0.00 0.00 0.00 0.00 17.79 19.01 1mjj h ALA 113 CO 0.32 0.00 0.55 0.00 0.00 0.00 0.00 179.25 180.13 1mjj s ALA 114 N -3.17 3.27 0.66 0.00 0.00 -1.26 -5.01 121.76 116.24 1mjj s ALA 114 Ca 0.07 1.08 -0.11 0.00 0.00 0.00 0.00 51.96 53.00 1mjj s ALA 114 Cb 0.12 -3.42 -0.02 0.00 0.00 0.00 0.00 23.12 19.80 1mjj s ALA 114 CO 0.69 -0.59 1.06 -1.59 0.00 0.00 0.00 175.76 175.32 1mjj s LYS 115 N -2.11 3.29 0.52 0.00 -2.85 -1.26 -5.00 119.74 112.33 1mjj s LYS 115 Ca 0.54 0.62 -0.21 0.00 -1.00 0.00 0.00 55.97 55.93 1mjj s LYS 115 Cb -0.34 -2.06 -0.06 0.00 -2.06 0.00 0.00 37.83 33.31 1mjj s LYS 115 CO 0.44 -0.77 1.17 -0.08 0.10 0.00 0.00 175.35 176.22 1mjj s THR 116 N -3.25 2.98 -0.10 3.79 -1.32 -1.26 -4.86 115.64 111.62 1mjj s THR 116 Ca 0.56 0.66 0.00 0.00 -1.21 0.00 0.00 61.69 61.71 1mjj s THR 116 Cb -0.11 -3.30 0.02 0.00 -1.51 0.00 0.00 72.50 67.60 1mjj s THR 116 CO 0.53 -0.08 -0.08 -0.89 -2.21 0.00 0.00 174.62 171.89 1mjj s THR 117 N -1.62 1.00 0.51 5.08 2.01 -0.11 -4.96 115.64 117.55 1mjj s THR 117 Ca 0.70 -0.30 -0.18 0.00 0.31 0.00 0.00 61.69 62.22 1mjj s THR 117 Cb -0.28 -1.00 -0.08 0.00 0.01 0.00 0.00 72.50 71.15 1mjj s THR 117 CO 0.32 0.36 1.01 0.00 -0.69 0.00 0.00 174.62 175.62 1mjj s ALA 118 N 1.50 2.94 0.53 7.40 0.00 -1.26 -1.13 121.76 131.73 1mjj s ALA 118 Ca 0.01 0.38 -0.17 0.00 0.00 0.00 0.00 51.96 52.18 1mjj s ALA 118 Cb -0.13 -3.18 -0.07 0.00 0.00 0.00 0.00 23.12 19.74 1mjj s ALA 118 CO -0.06 -0.31 1.01 -1.25 0.00 0.00 0.00 175.76 175.16 1mjj s PRO 119 N -3.67 3.73 -0.21 0.00 0.04 -1.26 -4.55 135.00 129.08 1mjj s PRO 119 Ca 0.63 1.11 -0.09 0.00 0.04 0.00 0.00 61.00 62.69 1mjj s PRO 119 Cb -0.13 -2.10 -0.04 0.00 0.04 0.00 0.00 34.50 32.27 1mjj s PRO 119 CO 0.26 -0.46 0.11 -1.12 0.04 0.00 0.00 177.00 175.83 1mjj s SER 120 N -2.75 5.88 -0.22 6.66 0.01 -0.40 -4.94 113.70 117.95 1mjj s SER 120 Ca 0.62 0.09 -0.04 0.00 1.31 0.00 0.00 55.95 57.93 1mjj s SER 120 Cb -0.13 -2.04 -0.01 0.00 0.21 0.00 0.00 66.02 64.05 1mjj s SER 120 CO 0.30 0.11 -0.03 -0.69 0.41 0.00 0.00 173.24 173.34 1mjj s VAL 121 N 0.76 3.49 -0.06 3.43 1.01 -1.26 -1.17 120.40 126.60 1mjj s VAL 121 Ca 0.06 -0.46 0.06 0.00 0.00 0.00 0.00 61.98 61.64 1mjj s VAL 121 Cb -0.13 -2.59 -0.01 0.00 0.00 0.00 0.00 36.38 33.65 1mjj s VAL 121 CO 0.02 0.42 -0.24 -0.31 0.00 0.00 0.00 175.10 174.99 1mjj s TYR 122 N 1.39 2.46 0.34 5.22 2.02 0.52 -4.95 117.35 124.35 1mjj s TYR 122 Ca 0.05 -0.71 -0.26 0.00 -0.37 0.00 0.00 57.07 55.78 1mjj s TYR 122 Cb -0.14 -1.61 -0.09 0.00 -0.40 0.00 0.00 41.96 39.71 1mjj s TYR 122 CO -0.02 -0.21 1.03 -1.25 -1.57 0.00 0.00 175.55 173.54 1mjj s PRO 123 N -0.16 4.42 -0.35 -1.71 0.04 -1.26 -0.73 135.00 135.25 1mjj s PRO 123 Ca -0.04 1.55 0.04 0.00 0.04 0.00 0.00 61.00 62.59 1mjj s PRO 123 Cb -0.14 -2.81 0.10 0.00 0.04 0.00 0.00 34.50 31.69 1mjj s PRO 123 CO 0.04 0.08 0.07 -0.51 0.04 0.00 0.00 177.00 176.72 1mjj s LEU 124 N -2.12 4.56 0.19 -3.56 1.43 0.13 -4.88 118.68 114.43 1mjj s LEU 124 Ca 0.52 -2.18 -0.02 0.00 -1.03 0.00 0.00 54.13 51.41 1mjj s LEU 124 Cb -0.24 -1.58 -0.05 0.00 0.03 0.00 0.00 46.19 44.36 1mjj s LEU 124 CO 0.30 -0.37 0.39 0.00 0.23 0.00 0.00 176.35 176.90 1mjj s ALA 125 N 0.87 3.82 0.94 4.21 0.00 -1.26 -1.31 121.76 129.02 1mjj s ALA 125 Ca 0.11 -0.74 -0.11 0.00 0.00 0.00 0.00 51.96 51.22 1mjj s ALA 125 Cb -0.19 -2.04 0.12 0.00 0.00 0.00 0.00 23.12 21.00 1mjj s ALA 125 CO -0.09 0.50 0.91 -2.30 0.00 0.00 0.00 175.76 174.79 1mjj n PRO 126 N -0.45 -0.48 -2.08 0.00 -0.02 -1.26 -4.94 135.00 125.76 1mjj n PRO 126 Ca -0.04 -0.08 -0.35 0.00 -2.02 0.00 0.00 63.50 61.01 1mjj n PRO 126 Cb 0.53 -2.21 0.02 0.00 -0.02 0.00 0.00 33.50 31.82 1mjj n PRO 126 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1mjj s VAL 127 N -2.56 2.96 -0.37 -1.45 1.01 -1.26 -5.04 120.40 113.69 1mjj s VAL 127 Ca 0.64 0.57 -0.14 0.00 0.00 0.00 0.00 61.98 63.05 1mjj s VAL 127 Cb -0.22 -3.20 -0.14 0.00 0.00 0.00 0.00 36.38 32.82 1mjj s VAL 127 CO 0.61 -0.15 1.39 0.00 0.00 0.00 0.00 175.10 176.95 1mjj n SER 136 N 10.32 0.00 -3.97 0.00 3.41 -1.26 -5.28 113.62 116.85 1mjj n SER 136 Ca 0.21 0.00 -0.23 0.00 -0.26 0.00 0.00 58.87 58.59 1mjj n SER 136 Cb 0.44 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 64.30 1mjj n SER 136 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1mjj s SER 137 N -2.63 2.33 0.09 4.04 1.04 -1.26 -1.97 113.70 115.33 1mjj s SER 137 Ca 0.00 -1.66 0.05 0.00 0.48 0.00 0.00 55.95 54.82 1mjj s SER 137 Cb 0.00 0.48 -0.03 0.00 0.10 0.00 0.00 66.02 66.56 1mjj s SER 137 CO 0.00 -0.94 -0.13 0.54 0.98 0.00 0.00 173.24 173.69 1mjj s VAL 138 N -3.33 1.10 -0.13 5.02 0.11 0.56 -4.65 120.40 119.08 1mjj s VAL 138 Ca 0.29 -1.45 0.01 0.00 -2.93 0.00 0.00 61.98 57.91 1mjj s VAL 138 Cb 0.03 -1.21 -0.01 0.00 -1.53 0.00 0.00 36.38 33.67 1mjj s VAL 138 CO 0.17 -0.34 -0.17 -0.89 -3.33 0.00 0.00 175.10 170.54 1mjj s THR 139 N -1.69 2.61 0.34 5.04 2.01 -1.26 -1.97 115.64 120.71 1mjj s THR 139 Ca 0.01 -0.81 0.09 0.00 0.31 0.00 0.00 61.69 61.30 1mjj s THR 139 Cb -0.08 -2.07 -0.06 0.00 0.01 0.00 0.00 72.50 70.31 1mjj s THR 139 CO 0.02 0.53 -0.04 -0.76 -0.69 0.00 0.00 174.62 173.68 1mjj s LEU 140 N 0.52 2.87 0.28 4.42 1.43 0.21 -4.42 118.68 123.99 1mjj s LEU 140 Ca -0.11 -1.06 -0.05 0.00 -1.03 0.00 0.00 54.13 51.87 1mjj s LEU 140 Cb -0.16 -1.21 -0.01 0.00 0.03 0.00 0.00 46.19 44.83 1mjj s LEU 140 CO 0.04 -0.20 0.39 -0.83 0.23 0.00 0.00 176.35 175.99 1mjj s GLY 141 N -3.66 1.20 -0.07 -3.19 0.00 -0.43 -0.35 107.32 100.82 1mjj s GLY 141 Ca 0.34 -1.37 -0.03 0.00 0.00 0.00 0.00 44.72 43.65 1mjj s GLY 141 CO 0.18 -0.98 0.16 0.00 0.00 0.00 0.00 173.10 172.45 1mjj s LEU 143 N 1.20 3.04 -0.61 0.00 2.96 0.10 -1.48 118.68 123.88 1mjj s LEU 143 Ca -0.09 -0.30 -0.03 0.00 -0.22 0.00 0.00 54.13 53.49 1mjj s LEU 143 Cb -0.11 -1.77 0.16 0.00 0.50 0.00 0.00 46.19 44.97 1mjj s LEU 143 CO -0.06 0.03 0.43 -0.69 -1.32 0.00 0.00 176.35 174.74 1mjj s VAL 144 N 1.19 3.73 -0.13 1.68 1.01 0.85 -0.36 120.40 128.38 1mjj s VAL 144 Ca 0.03 -2.88 -0.07 0.00 0.00 0.00 0.00 61.98 59.05 1mjj s VAL 144 Cb -0.14 -3.44 -0.04 0.00 0.00 0.00 0.00 36.38 32.76 1mjj s VAL 144 CO -0.00 -0.87 0.14 -0.75 0.00 0.00 0.00 175.10 173.62 1mjj s LYS 145 N 0.03 3.49 -1.09 2.72 2.20 -0.32 -0.84 119.74 125.94 1mjj s LYS 145 Ca 0.16 -0.14 -0.10 0.00 -0.36 0.00 0.00 55.97 55.54 1mjj s LYS 145 Cb -0.20 -3.21 -0.05 0.00 -1.51 0.00 0.00 37.83 32.86 1mjj s LYS 145 CO -0.04 0.75 0.88 0.41 -0.36 0.00 0.00 175.35 176.99 1mjj n GLY 146 N 2.09 -1.06 3.53 5.54 0.00 -0.43 -1.27 105.19 113.59 1mjj n GLY 146 Ca -0.20 0.52 -0.24 0.00 0.00 0.00 0.00 46.02 46.10 1mjj n GLY 146 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1mjj s TYR 147 N -3.42 2.42 -0.28 1.61 1.13 -0.30 -4.35 117.35 114.16 1mjj s TYR 147 Ca 0.43 -0.33 -0.22 0.00 -1.41 0.00 0.00 57.07 55.54 1mjj s TYR 147 Cb -0.09 -1.13 0.09 0.00 -1.10 0.00 0.00 41.96 39.74 1mjj s TYR 147 CO 0.78 0.66 0.79 0.12 -2.51 0.00 0.00 175.55 175.38 1mjj s PHE 148 N -2.48 -0.79 0.00 -3.49 2.19 -0.28 0.01 117.98 113.13 1mjj s PHE 148 Ca 0.31 1.79 0.00 0.00 0.33 0.00 0.00 56.93 59.36 1mjj s PHE 148 Cb -0.04 0.39 0.00 0.00 -1.31 0.00 0.00 43.02 42.06 1mjj s PHE 148 CO 0.17 -0.39 0.00 -0.35 1.83 0.00 0.00 175.22 176.48 1mjj n PRO 149 N 3.13 1.82 -1.85 10.12 -0.04 -1.26 -0.94 135.00 145.98 1mjj n PRO 149 Ca -0.16 0.00 -0.31 0.00 -0.04 0.00 0.00 63.50 62.99 1mjj n PRO 149 Cb 0.56 0.00 0.02 0.00 -0.04 0.00 0.00 33.50 34.05 1mjj n PRO 149 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 1mjj s GLU 150 N 0.59 3.39 0.21 0.54 2.02 -1.26 -4.80 118.70 119.39 1mjj s GLU 150 Ca 0.00 0.71 0.02 0.00 0.02 0.00 0.00 54.97 55.71 1mjj s GLU 150 Cb 0.00 -2.06 0.02 0.00 0.10 0.00 0.00 34.13 32.19 1mjj s GLU 150 CO 0.00 -0.71 0.14 -0.35 0.02 0.00 0.00 175.26 174.36 1mjj n PRO 151 N -2.84 1.21 -4.27 0.39 -0.04 -1.26 -4.91 135.00 123.29 1mjj n PRO 151 Ca 0.06 -1.31 -0.15 0.00 -0.04 0.00 0.00 63.50 62.07 1mjj n PRO 151 Cb 0.55 0.16 -0.10 0.00 -0.04 0.00 0.00 33.50 34.06 1mjj n PRO 151 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1mjj s VAL 152 N -1.08 1.24 -0.07 0.52 -7.23 -1.26 -4.48 120.40 108.05 1mjj s VAL 152 Ca 0.11 -2.08 0.04 0.00 -1.81 0.00 0.00 61.98 58.24 1mjj s VAL 152 Cb -0.01 -1.92 -0.00 0.00 0.56 0.00 0.00 36.38 35.01 1mjj s VAL 152 CO 0.07 -0.69 -0.20 -0.89 -0.31 0.00 0.00 175.10 173.07 1mjj s THR 153 N -3.28 1.73 -0.03 5.32 2.01 -0.30 -4.96 115.64 116.12 1mjj s THR 153 Ca 0.18 -0.86 0.01 0.00 0.31 0.00 0.00 61.69 61.34 1mjj s THR 153 Cb 0.02 -1.49 0.02 0.00 0.01 0.00 0.00 72.50 71.05 1mjj s THR 153 CO 0.02 0.49 -0.05 -0.22 -0.69 0.00 0.00 174.62 174.17 1mjj s LEU 154 N 0.16 1.51 0.17 4.42 0.20 -1.26 -1.24 118.68 122.64 1mjj s LEU 154 Ca -0.10 -0.13 0.00 0.00 0.69 0.00 0.00 54.13 54.60 1mjj s LEU 154 Cb -0.15 -0.44 -0.04 0.00 -0.43 0.00 0.00 46.19 45.13 1mjj s LEU 154 CO 0.05 -0.02 0.04 0.42 -0.29 0.00 0.00 176.35 176.55 1mjj s THR 157 N 0.64 0.40 -0.11 3.68 -4.23 -0.44 -4.98 115.64 110.59 1mjj s THR 157 Ca -0.09 -1.96 0.01 0.00 -1.18 0.00 0.00 61.69 58.48 1mjj s THR 157 Cb -0.12 -2.17 -0.02 0.00 1.34 0.00 0.00 72.50 71.53 1mjj s THR 157 CO 0.00 -0.39 -0.14 0.26 -0.54 0.00 0.00 174.62 173.81 1mjj s TRP 158 N -3.85 2.76 -1.25 3.99 0.52 -1.26 -0.66 118.94 119.19 1mjj s TRP 158 Ca 0.26 -0.54 -0.22 0.00 0.02 0.00 0.00 56.10 55.63 1mjj s TRP 158 Cb 0.07 -1.77 0.02 0.00 -1.15 0.00 0.00 33.47 30.63 1mjj s TRP 158 CO 0.05 -0.12 0.62 0.09 0.02 0.00 0.00 176.95 177.61 1mjj n ASN 162 N 3.19 -3.56 -1.45 2.95 5.03 -0.05 -0.15 115.26 121.23 1mjj n ASN 162 Ca -0.18 -1.15 -0.12 0.00 0.87 0.00 0.00 54.58 53.99 1mjj n ASN 162 Cb 0.53 -2.49 -0.05 0.00 -1.02 0.00 0.00 39.78 36.75 1mjj n ASN 162 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 1mjj n SER 163 N -2.53 -3.28 0.00 6.41 7.64 -1.26 -0.11 113.62 120.49 1mjj n SER 163 Ca -0.15 0.29 0.00 0.00 1.01 0.00 0.00 58.87 60.02 1mjj n SER 163 Cb 0.60 -3.08 0.00 0.00 -1.01 0.00 0.00 64.21 60.73 1mjj n SER 163 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1mjj n GLY 164 N -0.28 0.56 0.27 0.23 0.00 0.79 -4.92 105.19 101.84 1mjj n GLY 164 Ca -0.12 0.00 0.09 0.00 0.00 0.00 0.00 46.02 45.98 1mjj n GLY 164 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1mjj h SER 165 N 0.00 0.02 -3.51 1.61 0.02 -0.43 -3.35 113.55 107.91 1mjj h SER 165 Ca 0.00 -0.00 -0.71 0.00 -0.84 0.00 0.00 61.79 60.24 1mjj h SER 165 Cb 0.00 -0.00 -0.27 0.00 0.14 0.00 0.00 62.40 62.26 1mjj h SER 165 CO 0.00 0.01 -0.49 -0.22 -1.14 0.00 0.00 176.83 174.99 1mjj s LEU 166 N -9.07 4.95 0.00 5.07 0.20 -1.12 -4.87 118.68 113.85 1mjj s LEU 166 Ca -0.05 -1.33 0.00 0.00 0.69 0.00 0.00 54.13 53.44 1mjj s LEU 166 Cb 0.17 -1.98 0.00 0.00 -0.43 0.00 0.00 46.19 43.95 1mjj s LEU 166 CO 0.68 -0.48 0.00 -1.54 -0.29 0.00 0.00 176.35 174.72 1mjj n SER 167 N 4.93 2.94 -4.83 3.68 3.41 -1.26 -4.18 113.62 118.32 1mjj n SER 167 Ca -0.11 -0.05 -0.35 0.00 -0.26 0.00 0.00 58.87 58.10 1mjj n SER 167 Cb 0.44 0.69 -0.06 0.00 -0.26 0.00 0.00 64.21 65.02 1mjj n SER 167 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1mjj s SER 168 N -1.28 6.94 -0.42 4.04 0.01 -1.26 -3.87 113.70 117.86 1mjj s SER 168 Ca 0.00 1.31 0.00 0.00 1.31 0.00 0.00 55.95 58.57 1mjj s SER 168 Cb 0.00 -2.38 0.00 0.00 0.21 0.00 0.00 66.02 63.85 1mjj s SER 168 CO 0.00 -0.02 0.00 0.61 0.41 0.00 0.00 173.24 174.24 1mjj n GLY 169 N 0.45 0.51 3.64 3.44 0.00 -1.26 -4.71 105.19 107.26 1mjj n GLY 169 Ca -0.01 -0.81 -0.34 0.00 0.00 0.00 0.00 46.02 44.86 1mjj n GLY 169 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1mjj s VAL 171 N -2.18 4.01 -0.23 1.61 1.01 -1.25 -0.71 120.40 122.66 1mjj s VAL 171 Ca 0.00 -0.48 -0.02 0.00 0.00 0.00 0.00 61.98 61.48 1mjj s VAL 171 Cb 0.00 -2.71 0.07 0.00 0.00 0.00 0.00 36.38 33.74 1mjj s VAL 171 CO 0.00 0.51 0.04 -1.00 0.00 0.00 0.00 175.10 174.65 1mjj s HIS 172 N -0.94 1.30 -0.28 5.22 3.76 -0.51 -5.00 115.29 118.85 1mjj s HIS 172 Ca 0.15 -1.16 -0.08 0.00 -0.15 0.00 0.00 55.06 53.82 1mjj s HIS 172 Cb -0.11 -1.24 -0.01 0.00 1.11 0.00 0.00 32.58 32.32 1mjj s HIS 172 CO 0.05 -0.70 0.10 0.99 -0.85 0.00 0.00 174.74 174.33 1mjj s THR 173 N 1.76 4.35 0.01 1.30 2.01 -1.26 -1.24 115.64 122.58 1mjj s THR 173 Ca 0.01 -0.36 -0.29 0.00 0.31 0.00 0.00 61.69 61.36 1mjj s THR 173 Cb -0.17 -3.14 -0.04 0.00 0.01 0.00 0.00 72.50 69.16 1mjj s THR 173 CO -0.13 0.19 0.93 -0.36 -0.69 0.00 0.00 174.62 174.57 1mjj s PHE 174 N 1.59 3.68 0.31 4.92 0.08 -0.03 -5.00 117.98 123.53 1mjj s PHE 174 Ca 0.05 1.65 -0.29 0.00 0.12 0.00 0.00 56.93 58.47 1mjj s PHE 174 Cb -0.16 -3.06 -0.13 0.00 -0.57 0.00 0.00 43.02 39.10 1mjj s PHE 174 CO 0.04 0.05 1.25 -2.30 -0.10 0.00 0.00 175.22 174.17 1mjj n PRO 175 N 3.63 1.92 -1.37 0.24 -0.02 -1.26 -3.97 135.00 134.17 1mjj n PRO 175 Ca 0.04 0.67 -0.35 0.00 -2.02 0.00 0.00 63.50 61.85 1mjj n PRO 175 Cb 0.51 -2.22 0.10 0.00 -0.02 0.00 0.00 33.50 31.87 1mjj n PRO 175 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1mjj s ALA 176 N -0.86 2.06 -0.05 3.55 0.00 -1.26 -4.82 121.76 120.37 1mjj s ALA 176 Ca 0.59 0.99 0.01 0.00 0.00 0.00 0.00 51.96 53.55 1mjj s ALA 176 Cb -0.62 -3.52 0.02 0.00 0.00 0.00 0.00 23.12 19.00 1mjj s ALA 176 CO 0.59 -2.01 -0.06 0.08 0.00 0.00 0.00 175.76 174.36 1mjj s VAL 177 N -1.85 0.68 -0.11 0.00 1.01 -0.02 -4.93 120.40 115.18 1mjj s VAL 177 Ca 0.77 -0.20 -0.26 0.00 0.00 0.00 0.00 61.98 62.30 1mjj s VAL 177 Cb -0.32 -0.68 -0.02 0.00 0.00 0.00 0.00 36.38 35.35 1mjj s VAL 177 CO 0.46 0.26 0.82 -0.22 0.00 0.00 0.00 175.10 176.42 1mjj s LEU 178 N 0.93 4.25 -0.12 3.92 2.96 -1.26 -2.07 118.68 127.28 1mjj s LEU 178 Ca -0.11 1.26 -0.06 0.00 -0.22 0.00 0.00 54.13 55.00 1mjj s LEU 178 Cb -0.14 -3.25 0.05 0.00 0.50 0.00 0.00 46.19 43.34 1mjj s LEU 178 CO 0.00 -0.30 0.29 -1.58 -1.32 0.00 0.00 176.35 173.45 1mjj s GLN 179 N 1.60 0.25 -1.42 1.98 0.74 -0.05 -4.90 119.66 117.86 1mjj s GLN 179 Ca 0.40 0.61 -0.06 0.00 0.05 0.00 0.00 55.36 56.37 1mjj s GLN 179 Cb -0.18 -0.09 0.04 0.00 1.10 0.00 0.00 33.01 33.88 1mjj s GLN 179 CO 0.16 -0.17 0.76 0.43 -0.55 0.00 0.00 175.29 175.93 1mjj n SER 180 N 4.30 -2.40 -0.22 6.67 7.64 -1.26 -1.74 113.62 126.62 1mjj n SER 180 Ca -0.24 -0.84 -0.03 0.00 1.01 0.00 0.00 58.87 58.77 1mjj n SER 180 Cb 0.53 -3.79 -0.01 0.00 -1.01 0.00 0.00 64.21 59.94 1mjj n SER 180 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1mjj n ASP 183 N -2.95 -5.35 -4.13 6.43 8.00 -1.26 -4.99 116.55 112.30 1mjj n ASP 183 Ca -0.17 0.07 -0.18 0.00 0.71 0.00 0.00 54.79 55.23 1mjj n ASP 183 Cb 0.62 -3.10 -0.12 0.00 -0.02 0.00 0.00 41.12 38.49 1mjj n ASP 183 CO 0.00 0.00 0.00 -0.76 -0.39 0.00 0.00 177.20 176.05 1mjj s LEU 184 N -0.64 2.22 0.21 0.64 1.43 -0.71 -4.88 118.68 116.94 1mjj s LEU 184 Ca 0.00 -0.51 -0.08 0.00 -1.03 0.00 0.00 54.13 52.51 1mjj s LEU 184 Cb 0.00 -0.47 -0.06 0.00 0.03 0.00 0.00 46.19 45.68 1mjj s LEU 184 CO 0.00 -0.05 0.50 -0.31 0.23 0.00 0.00 176.35 176.72 1mjj s TYR 185 N -1.06 3.44 -0.01 0.29 2.02 0.10 -0.87 117.35 121.26 1mjj s TYR 185 Ca -0.02 0.75 -0.01 0.00 -0.37 0.00 0.00 57.07 57.42 1mjj s TYR 185 Cb -0.09 -2.17 0.00 0.00 -0.40 0.00 0.00 41.96 39.31 1mjj s TYR 185 CO 0.01 0.31 0.03 0.99 -1.57 0.00 0.00 175.55 175.32 1mjj s THR 186 N -1.80 0.02 0.08 -0.71 2.01 -0.88 -1.15 115.64 113.21 1mjj s THR 186 Ca 0.45 -0.14 -0.10 0.00 0.31 0.00 0.00 61.69 62.21 1mjj s THR 186 Cb -0.11 -0.09 0.01 0.00 0.01 0.00 0.00 72.50 72.31 1mjj s THR 186 CO 0.23 -0.08 0.24 -0.22 -0.69 0.00 0.00 174.62 174.10 1mjj s LEU 187 N -0.22 1.20 0.22 4.42 0.20 -0.02 -0.84 118.68 123.64 1mjj s LEU 187 Ca -0.03 -0.50 -0.06 0.00 0.69 0.00 0.00 54.13 54.23 1mjj s LEU 187 Cb -0.02 1.18 -0.02 0.00 -0.43 0.00 0.00 46.19 46.90 1mjj s LEU 187 CO -0.00 -0.70 0.29 -0.94 -0.29 0.00 0.00 176.35 174.71 1mjj s SER 188 N -2.62 0.04 -0.18 3.68 1.04 -1.25 -0.10 113.70 114.29 1mjj s SER 188 Ca 0.02 -1.18 -0.23 0.00 0.48 0.00 0.00 55.95 55.04 1mjj s SER 188 Cb 0.03 0.48 0.06 0.00 0.10 0.00 0.00 66.02 66.68 1mjj s SER 188 CO -0.09 -0.98 0.60 -0.55 0.98 0.00 0.00 173.24 173.21 1mjj s SER 189 N -3.09 -0.61 0.20 7.02 0.15 -0.55 -0.85 113.70 115.96 1mjj s SER 189 Ca 0.31 1.06 0.10 0.00 0.70 0.00 0.00 55.95 58.13 1mjj s SER 189 Cb 0.03 1.06 -0.04 0.00 -1.71 0.00 0.00 66.02 65.36 1mjj s SER 189 CO 0.11 -0.30 -0.20 -0.94 1.20 0.00 0.00 173.24 173.10 1mjj s SER 190 N -0.07 3.10 -0.01 5.45 1.04 -0.37 0.37 113.70 123.22 1mjj s SER 190 Ca -0.03 -0.92 0.00 0.00 0.48 0.00 0.00 55.95 55.48 1mjj s SER 190 Cb -0.04 -0.22 0.01 0.00 0.10 0.00 0.00 66.02 65.87 1mjj s SER 190 CO 0.03 0.01 0.00 0.54 0.98 0.00 0.00 173.24 174.80 1mjj s VAL 191 N -2.13 0.03 -0.14 5.02 0.11 0.53 -1.42 120.40 122.41 1mjj s VAL 191 Ca 0.21 0.02 0.02 0.00 -2.93 0.00 0.00 61.98 59.30 1mjj s VAL 191 Cb -0.06 -0.07 0.00 0.00 -1.53 0.00 0.00 36.38 34.73 1mjj s VAL 191 CO 0.09 0.03 -0.19 -0.89 -3.33 0.00 0.00 175.10 170.82 1mjj s THR 192 N 0.24 2.39 0.18 5.04 2.01 0.11 -0.62 115.64 124.99 1mjj s THR 192 Ca -0.02 -0.88 0.01 0.00 0.31 0.00 0.00 61.69 61.12 1mjj s THR 192 Cb -0.03 -1.98 -0.05 0.00 0.01 0.00 0.00 72.50 70.46 1mjj s THR 192 CO -0.01 0.54 0.02 0.68 -0.69 0.00 0.00 174.62 175.16 1mjj s VAL 193 N 0.67 0.62 0.41 3.82 -7.23 -0.83 -4.63 120.40 113.22 1mjj s VAL 193 Ca -0.09 -1.98 -0.26 0.00 -1.81 0.00 0.00 61.98 57.84 1mjj s VAL 193 Cb -0.16 -2.19 -0.09 0.00 0.56 0.00 0.00 36.38 34.51 1mjj s VAL 193 CO 0.02 -0.41 1.27 0.42 -0.31 0.00 0.00 175.10 176.09 1mjj s THR 194 N -3.70 2.76 -0.34 5.32 -4.23 -1.26 -0.33 115.64 113.86 1mjj s THR 194 Ca 0.26 0.67 0.13 0.00 -1.18 0.00 0.00 61.69 61.57 1mjj s THR 194 Cb 0.06 -3.39 0.13 0.00 1.34 0.00 0.00 72.50 70.65 1mjj s THR 194 CO 0.05 0.09 1.36 -1.54 -0.54 0.00 0.00 174.62 174.04 1mjj n SER 195 N 0.10 0.34 -0.71 3.99 3.41 -0.83 0.11 113.62 120.04 1mjj n SER 195 Ca 0.04 0.62 0.09 0.00 -0.26 0.00 0.00 58.87 59.35 1mjj n SER 195 Cb 0.44 -0.64 0.26 0.00 -0.26 0.00 0.00 64.21 64.02 1mjj n SER 195 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1mjj n SER 196 N -1.97 2.09 -0.13 4.04 3.41 -1.26 -3.90 113.62 115.90 1mjj n SER 196 Ca -0.01 -1.88 -0.21 0.00 -0.26 0.00 0.00 58.87 56.50 1mjj n SER 196 Cb 0.11 -0.21 -0.11 0.00 -0.26 0.00 0.00 64.21 63.75 1mjj n SER 196 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1mjj n THR 198 N 0.62 1.48 -4.50 6.66 -1.04 0.12 -4.80 114.28 112.81 1mjj n THR 198 Ca 0.15 -0.51 -0.23 0.00 -2.04 0.00 0.00 64.05 61.43 1mjj n THR 198 Cb 0.36 -1.54 -0.14 0.00 -1.82 0.00 0.00 70.33 67.19 1mjj n THR 198 CO 0.00 0.00 0.00 0.86 -0.64 0.00 0.00 175.07 175.29 1mjj s TRP 199 N -2.51 1.51 -1.07 -1.42 -0.00 -1.23 0.33 118.94 114.56 1mjj s TRP 199 Ca -0.36 -0.36 0.05 0.00 -0.00 0.00 0.00 56.10 55.44 1mjj s TRP 199 Cb 0.11 -0.90 0.25 0.00 -0.00 0.00 0.00 33.47 32.92 1mjj s TRP 199 CO 0.56 0.06 0.97 -0.35 -0.00 0.00 0.00 176.95 178.19 1mjj n PRO 200 N 1.89 2.07 -0.21 5.86 -0.04 -1.26 -4.72 135.00 138.59 1mjj n PRO 200 Ca -0.17 -0.96 -0.04 0.00 -0.04 0.00 0.00 63.50 62.29 1mjj n PRO 200 Cb 0.54 -1.61 0.14 0.00 -0.04 0.00 0.00 33.50 32.54 1mjj n PRO 200 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1mjj h SER 202 N 1.29 0.92 -3.39 3.54 4.64 -1.86 -3.40 113.55 115.30 1mjj h SER 202 Ca 0.00 -0.14 -0.67 0.00 -0.47 0.00 0.00 61.79 60.51 1mjj h SER 202 Cb 0.81 -0.24 -0.15 0.00 -0.31 0.00 0.00 62.40 62.51 1mjj h SER 202 CO 0.12 0.84 -0.64 -1.10 -0.87 0.00 0.00 176.83 175.17 1mjj s GLN 203 N -5.42 2.82 0.39 4.77 -0.21 0.15 -5.09 119.66 117.08 1mjj s GLN 203 Ca -0.11 -0.56 -0.26 0.00 0.02 0.00 0.00 55.36 54.45 1mjj s GLN 203 Cb 0.16 -2.69 -0.09 0.00 1.00 0.00 0.00 33.01 31.39 1mjj s GLN 203 CO 0.82 0.65 1.26 0.45 -2.12 0.00 0.00 175.29 176.34 1mjj s SER 204 N -1.31 6.45 -0.07 5.90 0.15 -1.26 -4.50 113.70 119.07 1mjj s SER 204 Ca 0.17 2.56 -0.01 0.00 0.70 0.00 0.00 55.95 59.37 1mjj s SER 204 Cb -0.11 -2.63 0.03 0.00 -1.71 0.00 0.00 66.02 61.59 1mjj s SER 204 CO 0.07 -0.74 -0.01 -0.63 1.20 0.00 0.00 173.24 173.13 1mjj s ILE 205 N -1.29 0.42 -0.01 6.45 1.01 -1.26 -4.98 121.20 121.54 1mjj s ILE 205 Ca 0.56 0.08 0.06 0.00 0.00 0.00 0.00 60.65 61.34 1mjj s ILE 205 Cb -0.36 -0.55 -0.01 0.00 0.01 0.00 0.00 42.46 41.54 1mjj s ILE 205 CO 0.46 0.26 -0.19 -0.89 0.00 0.00 0.00 174.94 174.58 1mjj s THR 206 N 1.84 1.48 -0.26 2.92 2.01 -1.26 -1.04 115.64 121.33 1mjj s THR 206 Ca 0.03 -0.80 -0.19 0.00 0.31 0.00 0.00 61.69 61.04 1mjj s THR 206 Cb -0.12 -1.23 -0.02 0.00 0.01 0.00 0.00 72.50 71.13 1mjj s THR 206 CO -0.05 0.42 0.58 0.00 -0.69 0.00 0.00 174.62 174.88 1mjj s ASN 209 N 1.52 5.00 -0.06 0.00 -0.87 0.17 -0.45 114.94 120.25 1mjj s ASN 209 Ca 0.24 -0.37 0.05 0.00 -1.57 0.00 0.00 52.86 51.21 1mjj s ASN 209 Cb -0.15 -1.88 -0.01 0.00 -0.02 0.00 0.00 41.25 39.19 1mjj s ASN 209 CO 0.09 -0.08 -0.21 -0.69 -2.57 0.00 0.00 177.10 173.64 1mjj s VAL 210 N 1.56 1.75 -0.04 1.60 1.01 0.28 -1.33 120.40 125.24 1mjj s VAL 210 Ca 0.05 -0.89 0.04 0.00 0.00 0.00 0.00 61.98 61.19 1mjj s VAL 210 Cb -0.15 -1.50 -0.01 0.00 0.00 0.00 0.00 36.38 34.72 1mjj s VAL 210 CO 0.02 0.49 -0.17 0.00 0.00 0.00 0.00 175.10 175.45 1mjj s ALA 211 N 0.02 1.48 -0.34 5.51 0.00 -0.37 -0.77 121.76 127.29 1mjj s ALA 211 Ca -0.06 -0.69 -0.01 0.00 0.00 0.00 0.00 51.96 51.20 1mjj s ALA 211 Cb -0.13 -0.47 0.12 0.00 0.00 0.00 0.00 23.12 22.64 1mjj s ALA 211 CO 0.04 0.29 0.17 -1.58 0.00 0.00 0.00 175.76 174.67 1mjj s HIS 212 N -0.06 1.03 0.06 0.00 2.46 -0.15 -1.15 115.29 117.48 1mjj s HIS 212 Ca -0.01 -1.58 -0.14 0.00 0.47 0.00 0.00 55.06 53.80 1mjj s HIS 212 Cb -0.10 -1.25 -0.05 0.00 -0.13 0.00 0.00 32.58 31.05 1mjj s HIS 212 CO 0.01 -0.83 1.23 -1.35 -2.47 0.00 0.00 174.74 171.33 1mjj h PRO 213 N 7.58 -0.16 -1.88 2.88 0.11 -1.80 -1.00 132.00 137.73 1mjj h PRO 213 Ca -0.07 0.01 0.56 0.00 0.11 0.00 0.00 66.00 66.61 1mjj h PRO 213 Cb 0.98 0.04 -0.09 0.00 0.11 0.00 0.00 31.00 32.04 1mjj h PRO 213 CO 0.39 -0.10 1.34 0.00 -0.21 0.00 0.00 178.00 179.41 1mjj n ALA 214 N -2.87 1.81 -0.04 -0.75 0.00 -1.26 0.32 120.51 117.72 1mjj n ALA 214 Ca -0.01 0.69 0.05 0.00 0.00 0.00 0.00 53.44 54.16 1mjj n ALA 214 Cb 0.14 -1.13 0.11 0.00 0.00 0.00 0.00 19.45 18.58 1mjj n ALA 214 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 1mjj n SER 215 N -4.04 2.59 -3.88 0.00 3.41 -0.94 -4.90 113.62 105.85 1mjj n SER 215 Ca 0.44 -1.88 -0.31 0.00 -0.26 0.00 0.00 58.87 56.87 1mjj n SER 215 Cb 1.94 -0.16 0.01 0.00 -0.26 0.00 0.00 64.21 65.74 1mjj n SER 215 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1mjj n SER 216 N 0.40 -4.30 -4.86 4.04 7.64 0.97 -4.94 113.62 112.57 1mjj n SER 216 Ca 0.09 -0.76 -0.34 0.00 1.01 0.00 0.00 58.87 58.87 1mjj n SER 216 Cb 0.37 -3.47 -0.06 0.00 -1.01 0.00 0.00 64.21 60.04 1mjj n SER 216 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 1mjj s THR 217 N -3.22 5.21 -0.22 0.44 -4.23 -0.49 -4.98 115.64 108.15 1mjj s THR 217 Ca 0.64 -0.20 -0.03 0.00 -1.18 0.00 0.00 61.69 60.92 1mjj s THR 217 Cb -0.33 -3.40 0.11 0.00 1.34 0.00 0.00 72.50 70.22 1mjj s THR 217 CO 0.79 0.36 0.28 -0.54 -0.54 0.00 0.00 174.62 174.97 1mjj s LYS 218 N -1.78 0.25 0.06 3.99 1.02 -1.26 -0.98 119.74 121.05 1mjj s LYS 218 Ca 0.25 0.29 0.07 0.00 0.02 0.00 0.00 55.97 56.59 1mjj s LYS 218 Cb -0.12 -0.93 -0.03 0.00 -0.52 0.00 0.00 37.83 36.23 1mjj s LYS 218 CO 0.16 -0.68 -0.18 0.54 -0.92 0.00 0.00 175.35 174.27 1mjj s VAL 219 N 2.40 1.46 -0.13 3.17 0.11 0.05 -5.00 120.40 122.46 1mjj s VAL 219 Ca 0.09 -1.23 0.01 0.00 -2.93 0.00 0.00 61.98 57.92 1mjj s VAL 219 Cb -0.16 -1.31 0.02 0.00 -1.53 0.00 0.00 36.38 33.41 1mjj s VAL 219 CO -0.15 0.04 -0.15 -1.81 -3.33 0.00 0.00 175.10 169.70 1mjj s ASP 220 N -1.39 2.61 -0.20 3.54 1.01 -1.26 -0.56 116.67 120.43 1mjj s ASP 220 Ca 0.05 -0.47 0.01 0.00 0.71 0.00 0.00 52.55 52.85 1mjj s ASP 220 Cb -0.09 -1.16 0.04 0.00 1.01 0.00 0.00 42.92 42.72 1mjj s ASP 220 CO 0.02 -0.02 -0.14 -0.54 0.21 0.00 0.00 175.17 174.70 1mjj s LYS 221 N 1.24 2.46 0.30 8.23 -0.14 0.40 -4.92 119.74 127.31 1mjj s LYS 221 Ca -0.01 -0.92 -0.26 0.00 -1.36 0.00 0.00 55.97 53.42 1mjj s LYS 221 Cb -0.14 -2.55 -0.10 0.00 -1.68 0.00 0.00 37.83 33.37 1mjj s LYS 221 CO -0.06 -0.36 0.93 0.21 -0.76 0.00 0.00 175.35 175.30 1mjj s LYS 222 N 1.30 4.62 -0.43 1.68 2.20 -1.26 -0.33 119.74 127.51 1mjj s LYS 222 Ca -0.00 1.33 -0.22 0.00 -0.36 0.00 0.00 55.97 56.72 1mjj s LYS 222 Cb -0.16 -2.90 0.02 0.00 -1.51 0.00 0.00 37.83 33.28 1mjj s LYS 222 CO -0.09 0.34 0.72 0.42 -0.36 0.00 0.00 175.35 176.37 1mjj s ILE 223 N -1.52 4.74 -0.16 5.43 -1.09 -0.21 -4.87 121.20 123.53 1mjj s ILE 223 Ca 0.48 0.36 -0.08 0.00 -2.23 0.00 0.00 60.65 59.17 1mjj s ILE 223 Cb -0.20 -4.25 -0.04 0.00 -1.58 0.00 0.00 42.46 36.39 1mjj s ILE 223 CO 0.25 -0.62 0.12 -1.61 -1.23 0.00 0.00 174.94 171.86 1mjj s GLU 226 N 3.05 3.83 0.00 2.79 0.41 -1.26 -4.72 118.70 122.79 1mjj s GLU 226 Ca 0.27 -0.21 0.00 0.00 -0.41 0.00 0.00 54.97 54.62 1mjj s GLU 226 Cb -0.13 -3.28 0.00 0.00 -1.78 0.00 0.00 34.13 28.94 1mjj s GLU 226 CO 0.20 0.50 0.38 -2.30 -0.49 0.00 0.00 175.26 173.55