#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1nrj s TYR 37 N 0.00 2.09 0.35 0.66 1.51 -1.26 -5.12 117.35 115.58 1nrj s TYR 37 Ca 0.00 -0.63 -0.28 0.00 -1.01 0.00 0.00 57.07 55.15 1nrj s TYR 37 Cb 0.00 -1.18 -0.10 0.00 -0.11 0.00 0.00 41.96 40.57 1nrj s TYR 37 CO 0.00 0.38 1.35 -0.65 -1.11 0.00 0.00 175.55 175.53 1nrj s GLN 38 N -3.69 4.24 0.70 -0.62 -1.52 -1.26 -4.99 119.66 112.51 1nrj s GLN 38 Ca 0.30 2.30 -0.17 0.00 -1.95 0.00 0.00 55.36 55.85 1nrj s GLN 38 Cb 0.03 -3.00 0.01 0.00 -0.22 0.00 0.00 33.01 29.83 1nrj s GLN 38 CO 0.13 -0.32 1.18 -2.30 -0.25 0.00 0.00 175.29 173.73 1nrj n PRO 39 N 0.61 0.76 -3.92 2.91 -0.02 -1.26 -4.84 135.00 129.25 1nrj n PRO 39 Ca 0.01 0.32 -0.09 0.00 -2.02 0.00 0.00 63.50 61.72 1nrj n PRO 39 Cb 0.41 -2.42 -0.08 0.00 -0.02 0.00 0.00 33.50 31.39 1nrj n PRO 39 CO 0.00 0.00 0.00 -1.54 1.98 0.00 0.00 175.50 175.94 1nrj s SER 40 N -1.59 0.21 -0.08 2.55 1.04 -1.04 -1.40 113.70 113.40 1nrj s SER 40 Ca 0.78 -0.69 0.04 0.00 0.48 0.00 0.00 55.95 56.56 1nrj s SER 40 Cb -0.36 0.29 -0.00 0.00 0.10 0.00 0.00 66.02 66.05 1nrj s SER 40 CO 0.45 -0.65 -0.21 -0.63 0.98 0.00 0.00 173.24 173.18 1nrj s ILE 41 N -3.59 1.78 -0.12 -1.02 1.01 -0.59 -0.19 121.20 118.47 1nrj s ILE 41 Ca 0.03 -0.88 -0.05 0.00 0.00 0.00 0.00 60.65 59.75 1nrj s ILE 41 Cb 0.04 -1.54 -0.04 0.00 0.01 0.00 0.00 42.46 40.93 1nrj s ILE 41 CO -0.09 0.50 0.07 -0.63 0.00 0.00 0.00 174.94 174.79 1nrj s ILE 42 N 0.24 4.92 -0.20 2.92 1.01 -0.98 -1.66 121.20 127.45 1nrj s ILE 42 Ca -0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 60.65 60.50 1nrj s ILE 42 Cb -0.16 -3.14 0.00 0.00 0.01 0.00 0.00 42.46 39.18 1nrj s ILE 42 CO 0.06 0.58 -0.10 -0.63 0.00 0.00 0.00 174.94 174.84 1nrj s ILE 43 N -0.65 2.87 0.22 2.92 1.01 0.35 -0.53 121.20 127.39 1nrj s ILE 43 Ca 0.12 -0.66 0.00 0.00 0.00 0.00 0.00 60.65 60.10 1nrj s ILE 43 Cb -0.12 -2.28 -0.05 0.00 0.01 0.00 0.00 42.46 40.03 1nrj s ILE 43 CO 0.02 0.47 0.10 0.00 0.00 0.00 0.00 174.94 175.54 1nrj s ALA 44 N 1.39 1.39 0.00 9.38 0.00 -0.01 -1.30 121.76 132.60 1nrj s ALA 44 Ca 0.05 -1.75 0.00 0.00 0.00 0.00 0.00 51.96 50.26 1nrj s ALA 44 Cb -0.14 1.17 0.00 0.00 0.00 0.00 0.00 23.12 24.15 1nrj s ALA 44 CO -0.07 -0.51 0.00 0.41 0.00 0.00 0.00 175.76 175.59 1nrj n GLY 45 N -0.34 1.70 3.67 0.00 0.00 -1.26 -0.73 105.19 108.24 1nrj n GLY 45 Ca 0.00 -1.95 -0.31 0.00 0.00 0.00 0.00 46.02 43.76 1nrj n GLY 45 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1nrj n PRO 46 N -1.82 -0.47 -1.67 1.61 -0.02 -1.25 -4.13 135.00 127.25 1nrj n PRO 46 Ca 0.00 -0.07 -0.38 0.00 -2.02 0.00 0.00 63.50 61.03 1nrj n PRO 46 Cb 0.00 -2.38 0.05 0.00 -0.02 0.00 0.00 33.50 31.15 1nrj n PRO 46 CO 0.00 0.00 0.00 1.04 1.98 0.00 0.00 175.50 178.52 1nrj n GLN 47 N -4.26 1.25 -0.99 -0.52 6.02 -1.26 -2.89 117.38 114.73 1nrj n GLN 47 Ca 0.12 0.47 0.00 0.00 -0.01 0.00 0.00 57.00 57.58 1nrj n GLN 47 Cb 0.52 -2.33 0.00 0.00 1.02 0.00 0.00 30.24 29.45 1nrj n GLN 47 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1nrj n ASN 48 N -0.80 -1.45 0.08 1.08 5.15 -1.26 -4.93 115.26 113.13 1nrj n ASN 48 Ca 0.12 0.00 -0.09 0.00 -0.60 0.00 0.00 54.58 54.01 1nrj n ASN 48 Cb 0.45 -0.35 -0.06 0.00 -0.53 0.00 0.00 39.78 39.30 1nrj n ASN 48 CO 0.00 0.00 0.00 0.77 1.40 0.00 0.00 177.26 179.43 1nrj h SER 49 N 0.00 0.19 0.00 1.20 4.64 -1.86 -3.44 113.55 114.28 1nrj h SER 49 Ca 0.00 -0.18 0.00 0.00 -0.47 0.00 0.00 61.79 61.14 1nrj h SER 49 Cb 0.02 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 62.05 1nrj h SER 49 CO 0.00 1.05 0.00 0.61 -0.87 0.00 0.00 176.83 177.62 1nrj n GLY 50 N 1.10 1.94 0.15 -0.77 0.00 -1.26 -4.35 105.19 102.00 1nrj n GLY 50 Ca -0.03 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.85 1nrj n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1nrj h LYS 51 N 0.00 -0.27 -0.31 1.61 1.57 -1.93 -0.15 116.57 117.10 1nrj h LYS 51 Ca 0.00 0.02 -0.07 0.00 -1.87 0.00 0.00 60.65 58.73 1nrj h LYS 51 Cb 0.00 0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.36 1nrj h LYS 51 CO 0.00 -0.05 -0.10 1.15 -0.57 0.00 0.00 179.45 179.88 1nrj h THR 52 N -0.45 1.23 -0.64 -0.16 2.02 -1.96 -1.94 112.91 111.01 1nrj h THR 52 Ca -0.03 -0.98 0.04 0.00 0.77 0.00 0.00 66.41 66.21 1nrj h THR 52 Cb 0.34 1.11 -0.05 0.00 -1.74 0.00 0.00 68.15 67.81 1nrj h THR 52 CO 0.05 0.32 0.38 0.28 0.37 0.00 0.00 175.52 176.92 1nrj h SER 53 N 0.48 0.60 -0.03 4.18 0.02 -1.90 -1.40 113.55 115.50 1nrj h SER 53 Ca 0.09 0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.05 1nrj h SER 53 Cb 0.47 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 62.90 1nrj h SER 53 CO 0.03 0.41 -0.00 0.25 -1.14 0.00 0.00 176.83 176.37 1nrj h LEU 54 N 0.73 0.06 -1.15 5.07 5.85 -0.61 -1.70 115.31 123.54 1nrj h LEU 54 Ca 0.27 -0.32 0.00 0.00 0.84 0.00 0.00 57.88 58.67 1nrj h LEU 54 Cb 0.08 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.06 1nrj h LEU 54 CO -0.13 0.36 0.50 0.25 -0.34 0.00 0.00 178.44 179.08 1nrj h LEU 55 N -0.25 0.95 -0.38 2.25 5.85 -1.25 -0.87 115.31 121.60 1nrj h LEU 55 Ca 0.01 -0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.72 1nrj h LEU 55 Cb 0.33 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.09 1nrj h LEU 55 CO 0.00 0.71 0.16 0.74 -0.34 0.00 0.00 178.44 179.71 1nrj h THR 56 N 1.10 0.93 -0.47 1.05 2.02 -1.20 -2.06 112.91 114.28 1nrj h THR 56 Ca 0.29 -0.11 -0.01 0.00 0.77 0.00 0.00 66.41 67.35 1nrj h THR 56 Cb -0.08 0.57 -0.02 0.00 -1.74 0.00 0.00 68.15 66.88 1nrj h THR 56 CO -0.06 0.06 0.25 0.25 0.37 0.00 0.00 175.52 176.39 1nrj h LEU 57 N 0.33 0.59 -1.10 2.58 5.85 -0.76 -1.06 115.31 121.74 1nrj h LEU 57 Ca 0.17 -0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.73 1nrj h LEU 57 Cb 0.12 -0.15 -0.02 0.00 0.37 0.00 0.00 40.66 40.98 1nrj h LEU 57 CO -0.15 0.52 -0.06 -0.07 -0.34 0.00 0.00 178.44 178.35 1nrj h LEU 58 N 0.62 0.54 0.00 2.25 3.38 -1.06 -0.92 115.31 120.12 1nrj h LEU 58 Ca 0.16 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1nrj h LEU 58 Cb 0.07 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.67 1nrj h LEU 58 CO -0.03 0.65 -1.46 0.35 0.09 0.00 0.00 178.44 178.04 1nrj n THR 59 N -4.23 0.08 -0.04 0.22 -2.24 -0.79 -4.65 114.28 102.63 1nrj n THR 59 Ca 0.01 -0.32 0.00 0.00 -2.27 0.00 0.00 64.05 61.47 1nrj n THR 59 Cb 0.29 0.27 0.00 0.00 -2.10 0.00 0.00 70.33 68.80 1nrj n THR 59 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1nrj n THR 60 N -2.03 0.00 -1.79 4.28 -2.24 -0.42 -5.02 114.28 107.06 1nrj n THR 60 Ca -0.00 -0.24 -0.16 0.00 -2.27 0.00 0.00 64.05 61.37 1nrj n THR 60 Cb 0.48 1.04 -0.05 0.00 -2.10 0.00 0.00 70.33 69.71 1nrj n THR 60 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1nrj n ASP 61 N -0.44 -4.95 -4.11 3.42 8.00 -0.35 -4.99 116.55 113.12 1nrj n ASP 61 Ca 0.00 0.25 -0.10 0.00 0.71 0.00 0.00 54.79 55.65 1nrj n ASP 61 Cb 0.01 -3.96 -0.10 0.00 -0.02 0.00 0.00 41.12 37.05 1nrj n ASP 61 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 1nrj s SER 62 N -2.61 0.80 -0.24 -2.24 1.04 -1.26 -5.05 113.70 104.14 1nrj s SER 62 Ca 0.00 -0.90 -0.06 0.00 0.48 0.00 0.00 55.95 55.47 1nrj s SER 62 Cb 0.00 0.12 -0.02 0.00 0.10 0.00 0.00 66.02 66.22 1nrj s SER 62 CO 0.00 -0.46 0.04 -0.69 0.98 0.00 0.00 173.24 173.10 1nrj s VAL 63 N -3.25 4.06 0.13 5.02 1.01 -1.26 -3.65 120.40 122.46 1nrj s VAL 63 Ca 0.05 -0.26 0.05 0.00 0.00 0.00 0.00 61.98 61.82 1nrj s VAL 63 Cb 0.03 -2.88 -0.04 0.00 0.00 0.00 0.00 36.38 33.49 1nrj s VAL 63 CO -0.06 0.37 -0.11 -0.13 0.00 0.00 0.00 175.10 175.17 1nrj s ARG 64 N 1.52 1.01 0.34 2.72 0.52 -1.26 -5.13 118.95 118.67 1nrj s ARG 64 Ca 0.06 -1.34 -0.29 0.00 -0.52 0.00 0.00 55.73 53.64 1nrj s ARG 64 Cb -0.15 -0.67 -0.11 0.00 0.52 0.00 0.00 34.95 34.55 1nrj s ARG 64 CO 0.02 0.10 1.46 -2.14 0.02 0.00 0.00 175.30 174.75 1nrj s PRO 65 N -3.30 4.18 0.15 3.54 0.02 -1.26 -4.97 135.00 133.36 1nrj s PRO 65 Ca 0.12 2.47 0.04 0.00 0.02 0.00 0.00 61.00 63.66 1nrj s PRO 65 Cb -0.00 -3.01 -0.04 0.00 0.02 0.00 0.00 34.50 31.46 1nrj s PRO 65 CO 0.01 -0.46 -0.09 0.95 -0.33 0.00 0.00 177.00 177.08 1nrj s THR 66 N -0.87 1.14 0.35 0.99 -4.23 -1.26 -5.11 115.64 106.65 1nrj s THR 66 Ca 0.54 -2.06 0.04 0.00 -1.18 0.00 0.00 61.69 59.03 1nrj s THR 66 Cb -0.45 -1.88 -0.04 0.00 1.34 0.00 0.00 72.50 71.48 1nrj s THR 66 CO 0.57 -0.72 0.13 0.68 -0.54 0.00 0.00 174.62 174.74 1nrj s VAL 67 N -3.35 0.61 0.11 2.29 -7.23 -1.26 -5.13 120.40 106.44 1nrj s VAL 67 Ca 0.17 -2.00 -0.35 0.00 -1.81 0.00 0.00 61.98 57.99 1nrj s VAL 67 Cb 0.03 -2.49 -0.15 0.00 0.56 0.00 0.00 36.38 34.33 1nrj s VAL 67 CO 0.01 0.00 1.51 0.52 -0.31 0.00 0.00 175.10 176.83 1nrj n VAL 68 N -0.74 0.04 -3.03 1.32 0.31 -1.26 -4.96 118.33 110.00 1nrj n VAL 68 Ca -0.03 -0.01 -0.39 0.00 -0.01 0.00 0.00 64.34 63.90 1nrj n VAL 68 Cb 0.65 -1.27 -0.06 0.00 -0.91 0.00 0.00 33.84 32.25 1nrj n VAL 68 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 1nrj s SER 69 N 0.99 7.27 -0.00 4.52 0.01 -1.26 -4.99 113.70 120.24 1nrj s SER 69 Ca 0.82 1.51 0.11 0.00 1.31 0.00 0.00 55.95 59.71 1nrj s SER 69 Cb -0.80 -2.46 -0.14 0.00 0.21 0.00 0.00 66.02 62.83 1nrj s SER 69 CO 0.43 0.16 0.42 0.00 0.41 0.00 0.00 173.24 174.66 1nrj n GLN 70 N 2.02 2.56 -4.00 12.44 6.02 -1.26 -4.77 117.38 130.39 1nrj n GLN 70 Ca -0.05 -0.03 -0.08 0.00 -0.01 0.00 0.00 57.00 56.83 1nrj n GLN 70 Cb 0.49 -1.09 -0.10 0.00 1.02 0.00 0.00 30.24 30.56 1nrj n GLN 70 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 1nrj s GLU 71 N -2.25 0.49 0.52 -1.09 0.41 -1.26 -4.97 118.70 110.56 1nrj s GLU 71 Ca 0.02 -0.86 -0.21 0.00 -0.41 0.00 0.00 54.97 53.51 1nrj s GLU 71 Cb 0.08 0.18 -0.06 0.00 -1.78 0.00 0.00 34.13 32.56 1nrj s GLU 71 CO 0.47 -0.10 1.23 -2.14 -0.49 0.00 0.00 175.26 174.23 1nrj s PRO 72 N -2.64 3.38 -0.22 0.39 0.02 -1.26 -4.61 135.00 130.05 1nrj s PRO 72 Ca -0.05 1.91 -0.06 0.00 0.02 0.00 0.00 61.00 62.82 1nrj s PRO 72 Cb -0.01 -2.23 -0.02 0.00 0.02 0.00 0.00 34.50 32.26 1nrj s PRO 72 CO -0.05 -0.90 0.02 -1.17 -0.33 0.00 0.00 177.00 174.56 1nrj s LEU 73 N -3.45 3.25 0.00 -5.54 2.96 -0.60 -4.97 118.68 110.33 1nrj s LEU 73 Ca 0.70 -0.24 0.08 0.00 -0.22 0.00 0.00 54.13 54.45 1nrj s LEU 73 Cb -0.32 -1.84 -0.02 0.00 0.50 0.00 0.00 46.19 44.50 1nrj s LEU 73 CO 0.38 0.01 -0.24 -0.44 -1.32 0.00 0.00 176.35 174.73 1nrj s SER 74 N 1.31 2.89 -0.37 3.68 0.01 -1.26 -0.71 113.70 119.25 1nrj s SER 74 Ca 0.04 -0.49 0.03 0.00 1.31 0.00 0.00 55.95 56.85 1nrj s SER 74 Cb -0.15 -0.30 0.11 0.00 0.21 0.00 0.00 66.02 65.89 1nrj s SER 74 CO 0.01 0.28 0.09 0.00 0.41 0.00 0.00 173.24 174.03 1nrj s ALA 75 N -0.65 2.79 0.43 1.44 0.00 0.29 -4.99 121.76 121.07 1nrj s ALA 75 Ca 0.10 -2.55 -0.22 0.00 0.00 0.00 0.00 51.96 49.28 1nrj s ALA 75 Cb -0.09 -1.96 -0.09 0.00 0.00 0.00 0.00 23.12 20.98 1nrj s ALA 75 CO 0.00 -1.75 1.03 0.00 0.00 0.00 0.00 175.76 175.05 1nrj s ALA 76 N 0.79 3.01 -1.34 0.00 0.00 -1.26 -1.37 121.76 121.59 1nrj s ALA 76 Ca 0.12 0.63 -0.01 0.00 0.00 0.00 0.00 51.96 52.71 1nrj s ALA 76 Cb -0.20 -3.25 0.00 0.00 0.00 0.00 0.00 23.12 19.67 1nrj s ALA 76 CO -0.09 -0.20 0.63 -3.47 0.00 0.00 0.00 175.76 172.63 1nrj n ASP 77 N -0.42 -1.04 -4.68 0.00 2.03 -1.14 -4.84 116.55 106.46 1nrj n ASP 77 Ca 0.07 -0.87 -0.45 0.00 0.52 0.00 0.00 54.79 54.05 1nrj n ASP 77 Cb 0.51 -3.76 -0.04 0.00 -0.72 0.00 0.00 41.12 37.11 1nrj n ASP 77 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1nrj n TYR 78 N -4.32 2.40 -2.58 -0.67 9.36 -0.25 -1.43 117.16 119.67 1nrj n TYR 78 Ca -0.29 0.19 -0.11 0.00 3.32 0.00 0.00 57.90 61.01 1nrj n TYR 78 Cb 0.67 -2.58 -0.00 0.00 -0.63 0.00 0.00 39.34 36.80 1nrj n TYR 78 CO 0.00 0.00 0.00 -0.25 0.22 0.00 0.00 176.86 176.83 1nrj n ASP 79 N 3.71 -3.13 -0.44 2.98 8.00 -1.26 -1.17 116.55 125.24 1nrj n ASP 79 Ca 0.17 0.19 -0.06 0.00 0.71 0.00 0.00 54.79 55.80 1nrj n ASP 79 Cb 0.30 -2.69 -0.02 0.00 -0.02 0.00 0.00 41.12 38.69 1nrj n ASP 79 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1nrj n GLY 80 N -0.77 0.79 0.28 0.44 0.00 -0.52 -4.93 105.19 100.48 1nrj n GLY 80 Ca -0.09 -0.37 0.13 0.00 0.00 0.00 0.00 46.02 45.68 1nrj n GLY 80 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1nrj n SER 81 N 0.13 1.19 0.00 1.61 3.41 -0.31 -4.94 113.62 114.70 1nrj n SER 81 Ca -0.06 -0.99 0.00 0.00 -0.26 0.00 0.00 58.87 57.56 1nrj n SER 81 Cb 0.28 0.20 0.00 0.00 -0.26 0.00 0.00 64.21 64.43 1nrj n SER 81 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1nrj n GLY 82 N 1.36 2.30 3.79 5.00 0.00 -1.26 -4.99 105.19 111.39 1nrj n GLY 82 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 1nrj n GLY 82 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1nrj s VAL 83 N -3.15 5.13 -0.05 1.61 1.01 -1.26 -4.20 120.40 119.48 1nrj s VAL 83 Ca 0.00 0.81 -0.18 0.00 0.00 0.00 0.00 61.98 62.62 1nrj s VAL 83 Cb 0.00 -3.72 -0.05 0.00 0.00 0.00 0.00 36.38 32.61 1nrj s VAL 83 CO 0.00 0.48 0.48 -0.89 0.00 0.00 0.00 175.10 175.17 1nrj s THR 84 N -0.33 5.06 -0.16 3.92 2.01 -0.49 -1.09 115.64 124.56 1nrj s THR 84 Ca 0.23 0.98 -0.14 0.00 0.31 0.00 0.00 61.69 63.07 1nrj s THR 84 Cb -0.16 -3.81 -0.05 0.00 0.01 0.00 0.00 72.50 68.50 1nrj s THR 84 CO 0.11 0.44 0.30 -0.76 -0.69 0.00 0.00 174.62 174.01 1nrj s LEU 85 N -0.17 4.25 -0.06 4.42 1.43 -0.47 -1.54 118.68 126.54 1nrj s LEU 85 Ca 0.26 0.52 0.02 0.00 -1.03 0.00 0.00 54.13 53.90 1nrj s LEU 85 Cb -0.16 -2.38 0.02 0.00 0.03 0.00 0.00 46.19 43.69 1nrj s LEU 85 CO 0.13 0.10 -0.10 0.54 0.23 0.00 0.00 176.35 177.25 1nrj s VAL 86 N 0.44 0.94 -0.32 -1.59 0.11 -0.67 -0.55 120.40 118.78 1nrj s VAL 86 Ca 0.17 -0.37 -0.10 0.00 -2.93 0.00 0.00 61.98 58.75 1nrj s VAL 86 Cb -0.13 -0.88 -0.01 0.00 -1.53 0.00 0.00 36.38 33.83 1nrj s VAL 86 CO 0.04 0.31 0.16 -0.62 -3.33 0.00 0.00 175.10 171.66 1nrj s ASP 87 N 0.72 5.60 -0.11 3.54 2.15 0.11 -0.49 116.67 128.19 1nrj s ASP 87 Ca -0.14 -0.53 -0.14 0.00 0.43 0.00 0.00 52.55 52.17 1nrj s ASP 87 Cb -0.15 -2.01 -0.05 0.00 -0.30 0.00 0.00 42.92 40.41 1nrj s ASP 87 CO 0.03 -0.20 0.35 -0.36 -0.17 0.00 0.00 175.17 174.81 1nrj s PHE 88 N 1.62 3.55 0.46 -5.34 0.40 -0.42 -1.56 117.98 116.69 1nrj s PHE 88 Ca 0.05 0.76 -0.22 0.00 -0.60 0.00 0.00 56.93 56.91 1nrj s PHE 88 Cb -0.17 -2.34 -0.10 0.00 0.51 0.00 0.00 43.02 40.92 1nrj s PHE 88 CO 0.07 0.37 0.87 -2.30 0.70 0.00 0.00 175.22 174.92 1nrj n PRO 89 N 3.01 1.05 0.00 0.24 -0.02 -1.26 -4.69 135.00 133.32 1nrj n PRO 89 Ca -0.12 0.38 0.12 0.00 -2.02 0.00 0.00 63.50 61.87 1nrj n PRO 89 Cb 0.52 -1.92 0.28 0.00 -0.02 0.00 0.00 33.50 32.36 1nrj n PRO 89 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1nrj n GLY 90 N 1.38 -0.68 3.71 -1.23 0.00 -1.26 -4.74 105.19 102.36 1nrj n GLY 90 Ca 0.11 -0.43 -0.42 0.00 0.00 0.00 0.00 46.02 45.27 1nrj n GLY 90 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1nrj s HIS 91 N -2.63 2.88 0.28 1.61 5.04 -1.26 -4.12 115.29 117.09 1nrj s HIS 91 Ca 0.20 0.62 0.11 0.00 -1.54 0.00 0.00 55.06 54.44 1nrj s HIS 91 Cb 0.19 -3.86 0.90 0.00 0.04 0.00 0.00 32.58 29.84 1nrj s HIS 91 CO 0.58 -3.25 1.28 1.33 -2.34 0.00 0.00 174.74 172.34 1nrj n VAL 92 N 4.28 -0.34 1.13 0.89 0.24 -1.26 -0.33 118.33 122.94 1nrj n VAL 92 Ca 0.14 1.70 0.14 0.00 -2.04 0.00 0.00 64.34 64.28 1nrj n VAL 92 Cb 0.40 -2.64 0.65 0.00 -1.47 0.00 0.00 33.84 30.78 1nrj n VAL 92 CO 0.00 0.00 0.00 0.29 -2.14 0.00 0.00 176.83 174.98 1nrj n LYS 93 N -4.96 0.17 -0.11 7.34 4.01 -1.26 -3.39 118.16 119.96 1nrj n LYS 93 Ca 0.26 0.01 0.06 0.00 -0.51 0.00 0.00 58.31 58.13 1nrj n LYS 93 Cb 0.87 -1.50 0.11 0.00 -0.51 0.00 0.00 35.03 34.00 1nrj n LYS 93 CO 0.00 0.00 0.00 1.28 -1.11 0.00 0.00 177.40 177.57 1nrj n LEU 94 N -1.41 2.53 0.27 -0.35 4.77 0.55 -4.72 117.00 118.64 1nrj n LEU 94 Ca 0.10 -1.59 0.11 0.00 -0.03 0.00 0.00 56.01 54.60 1nrj n LEU 94 Cb 0.29 -0.14 0.73 0.00 -2.33 0.00 0.00 43.42 41.97 1nrj n LEU 94 CO 0.25 0.58 1.03 0.03 -1.33 0.00 0.00 177.39 177.95 1nrj h ARG 95 N 2.13 0.00 -0.00 3.23 2.47 -1.55 -2.15 114.38 118.51 1nrj h ARG 95 Ca 0.00 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.72 1nrj h ARG 95 Cb 0.63 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 28.95 1nrj h ARG 95 CO 0.00 0.07 0.01 0.10 0.56 0.00 0.00 179.97 180.71 1nrj h TYR 96 N 0.00 0.00 -0.29 3.04 -0.00 -1.86 -2.45 116.97 115.41 1nrj h TYR 96 Ca -0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 58.73 58.68 1nrj h TYR 96 Cb 0.16 0.00 -0.01 0.00 -0.00 0.00 0.00 36.73 36.88 1nrj h TYR 96 CO 0.00 0.00 -0.01 0.87 -0.00 0.00 0.00 178.16 179.02 1nrj h LYS 97 N 0.00 0.52 -0.42 0.10 1.57 -1.78 -0.05 116.57 116.52 1nrj h LYS 97 Ca 0.00 -0.17 -0.05 0.00 -1.87 0.00 0.00 60.65 58.55 1nrj h LYS 97 Cb 0.02 -0.04 -0.02 0.00 0.08 0.00 0.00 32.23 32.27 1nrj h LYS 97 CO -0.00 0.68 0.06 1.25 -0.57 0.00 0.00 179.45 180.87 1nrj h LEU 98 N 0.31 0.68 -0.66 2.94 5.85 -1.64 -2.65 115.31 120.14 1nrj h LEU 98 Ca 0.08 -0.27 0.05 0.00 0.84 0.00 0.00 57.88 58.58 1nrj h LEU 98 Cb 0.45 -0.18 -0.05 0.00 0.37 0.00 0.00 40.66 41.25 1nrj h LEU 98 CO 0.02 0.78 0.38 0.28 -0.34 0.00 0.00 178.44 179.56 1nrj h SER 99 N 0.56 0.58 -0.61 1.25 0.02 -1.37 -1.45 113.55 112.53 1nrj h SER 99 Ca 0.13 0.02 -0.08 0.00 -0.84 0.00 0.00 61.79 61.02 1nrj h SER 99 Cb 0.39 -0.10 -0.02 0.00 0.14 0.00 0.00 62.40 62.81 1nrj h SER 99 CO 0.01 0.38 0.08 0.44 -1.14 0.00 0.00 176.83 176.60 1nrj h ASP 100 N 0.71 0.99 -0.22 3.07 3.32 -1.00 -1.77 116.42 121.53 1nrj h ASP 100 Ca 0.29 -0.27 -0.01 0.00 0.02 0.00 0.00 57.03 57.06 1nrj h ASP 100 Cb 0.14 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.41 1nrj h ASP 100 CO -0.16 1.01 0.11 0.22 -1.72 0.00 0.00 179.24 178.70 1nrj h TYR 101 N 0.94 0.31 -0.67 4.55 5.03 -1.14 -2.52 116.97 123.47 1nrj h TYR 101 Ca 0.18 -0.01 -0.01 0.00 2.58 0.00 0.00 58.73 61.47 1nrj h TYR 101 Cb 0.46 -0.10 -0.03 0.00 1.55 0.00 0.00 36.73 38.61 1nrj h TYR 101 CO 0.03 0.31 0.39 -0.07 -1.32 0.00 0.00 178.16 177.51 1nrj h LEU 102 N 0.23 0.80 -1.43 2.82 3.38 -1.23 -0.59 115.31 119.28 1nrj h LEU 102 Ca 0.08 -0.05 -0.06 0.00 0.09 0.00 0.00 57.88 57.94 1nrj h LEU 102 Cb 0.11 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1nrj h LEU 102 CO -0.01 0.62 -0.24 0.11 0.09 0.00 0.00 178.44 179.02 1nrj h LYS 103 N 0.92 0.07 0.04 1.13 1.79 -1.15 -2.04 116.57 117.33 1nrj h LYS 103 Ca 0.24 -0.02 -0.29 0.00 -2.18 0.00 0.00 60.65 58.40 1nrj h LYS 103 Cb -0.02 -0.01 -0.04 0.00 -1.58 0.00 0.00 32.23 30.58 1nrj h LYS 103 CO -0.04 0.31 -1.62 1.79 -1.08 0.00 0.00 179.45 178.81 1nrj h THR 104 N 0.07 0.99 0.00 -0.16 1.35 -1.01 -3.43 112.91 110.71 1nrj h THR 104 Ca 0.01 -2.77 0.00 0.00 -0.55 0.00 0.00 66.41 63.10 1nrj h THR 104 Cb 0.46 2.55 0.00 0.00 -1.73 0.00 0.00 68.15 69.42 1nrj h THR 104 CO 0.03 0.66 0.00 0.54 -0.25 0.00 0.00 175.52 176.51 1nrj n ARG 105 N -3.21 -0.25 -0.21 4.72 1.74 -0.27 -4.85 116.66 114.32 1nrj n ARG 105 Ca -0.16 -0.47 0.20 0.00 -0.77 0.00 0.00 57.85 56.65 1nrj n ARG 105 Cb 1.03 -0.84 0.55 0.00 -1.02 0.00 0.00 32.46 32.19 1nrj n ARG 105 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1nrj h ALA 106 N 0.00 2.29 0.00 7.54 0.00 -1.54 0.83 119.26 128.38 1nrj h ALA 106 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.92 1nrj h ALA 106 Cb 0.24 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1nrj h ALA 106 CO 0.00 -0.56 0.00 1.63 0.00 0.00 0.00 179.25 180.32 1nrj n LYS 107 N -4.47 0.04 -0.04 0.00 5.02 -1.26 -2.09 118.16 115.37 1nrj n LYS 107 Ca 0.18 0.38 0.03 0.00 -2.02 0.00 0.00 58.31 56.88 1nrj n LYS 107 Cb 0.71 -1.60 0.05 0.00 -0.02 0.00 0.00 35.03 34.17 1nrj n LYS 107 CO 0.00 0.00 0.00 1.19 -0.52 0.00 0.00 177.40 178.07 1nrj n PHE 108 N -1.69 0.09 -3.05 2.13 3.72 0.28 -4.98 117.46 113.96 1nrj n PHE 108 Ca 0.02 -0.17 -0.41 0.00 -0.05 0.00 0.00 57.45 56.84 1nrj n PHE 108 Cb 0.13 -0.01 -0.05 0.00 -0.94 0.00 0.00 39.48 38.60 1nrj n PHE 108 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 1nrj s VAL 109 N -0.70 4.97 -0.47 -4.37 1.01 -0.89 -2.49 120.40 117.46 1nrj s VAL 109 Ca 0.10 1.30 0.23 0.00 0.00 0.00 0.00 61.98 63.61 1nrj s VAL 109 Cb 0.06 -3.99 0.05 0.00 0.00 0.00 0.00 36.38 32.50 1nrj s VAL 109 CO 0.09 0.07 1.24 0.11 0.00 0.00 0.00 175.10 176.60 1nrj h LYS 110 N 7.52 0.00 -1.04 2.72 1.57 -0.91 -3.48 116.57 122.95 1nrj h LYS 110 Ca -0.30 0.00 0.33 0.00 -1.87 0.00 0.00 60.65 58.81 1nrj h LYS 110 Cb 1.13 0.00 -0.21 0.00 0.08 0.00 0.00 32.23 33.23 1nrj h LYS 110 CO 0.79 0.00 0.98 0.20 -0.57 0.00 0.00 179.45 180.86 1nrj s GLY 111 N -3.97 -0.17 -0.05 3.86 0.00 -1.25 -4.60 107.32 101.14 1nrj s GLY 111 Ca 0.04 2.01 0.02 0.00 0.00 0.00 0.00 44.72 46.79 1nrj s GLY 111 CO 0.74 0.68 -0.11 -2.27 0.00 0.00 0.00 173.10 172.15 1nrj s LEU 112 N -1.92 1.69 -0.35 0.66 0.20 -0.43 -2.32 118.68 116.22 1nrj s LEU 112 Ca 0.12 -0.25 -0.13 0.00 0.69 0.00 0.00 54.13 54.56 1nrj s LEU 112 Cb -0.01 -0.71 -0.01 0.00 -0.43 0.00 0.00 46.19 45.02 1nrj s LEU 112 CO -0.03 0.05 0.24 -0.63 -0.29 0.00 0.00 176.35 175.69 1nrj s ILE 113 N 0.46 5.22 -0.44 6.68 1.01 0.31 -1.41 121.20 133.02 1nrj s ILE 113 Ca -0.09 -0.30 -0.14 0.00 0.00 0.00 0.00 60.65 60.12 1nrj s ILE 113 Cb -0.13 -3.71 0.06 0.00 0.01 0.00 0.00 42.46 38.69 1nrj s ILE 113 CO 0.02 -0.04 0.34 0.12 0.00 0.00 0.00 174.94 175.38 1nrj s PHE 114 N 1.71 3.26 -0.05 3.97 5.36 0.19 -0.83 117.98 131.58 1nrj s PHE 114 Ca 0.06 -0.95 -0.13 0.00 -0.96 0.00 0.00 56.93 54.95 1nrj s PHE 114 Cb -0.18 -2.95 -0.05 0.00 -0.34 0.00 0.00 43.02 39.50 1nrj s PHE 114 CO 0.10 -0.75 0.33 1.41 -1.46 0.00 0.00 175.22 174.85 1nrj s MET 115 N 1.61 3.83 0.08 10.12 -2.45 0.09 -1.37 119.30 131.21 1nrj s MET 115 Ca 0.04 0.24 0.06 0.00 -1.25 0.00 0.00 55.69 54.77 1nrj s MET 115 Cb -0.23 -3.23 -0.03 0.00 1.25 0.00 0.00 34.83 32.59 1nrj s MET 115 CO 0.07 0.66 -0.15 0.14 1.05 0.00 0.00 175.02 176.79 1nrj s VAL 116 N -0.89 1.20 -0.30 10.11 -7.23 -0.76 -3.89 120.40 118.63 1nrj s VAL 116 Ca 0.21 -1.37 -0.29 0.00 -1.81 0.00 0.00 61.98 58.72 1nrj s VAL 116 Cb -0.15 -1.16 0.00 0.00 0.56 0.00 0.00 36.38 35.63 1nrj s VAL 116 CO 0.10 -0.22 1.26 -0.62 -0.31 0.00 0.00 175.10 175.31 1nrj s ASP 117 N -1.82 6.72 0.56 4.85 -1.08 -1.26 -0.97 116.67 123.68 1nrj s ASP 117 Ca -0.00 1.18 0.38 0.00 -0.52 0.00 0.00 52.55 53.59 1nrj s ASP 117 Cb -0.10 -2.54 2.04 0.00 -1.46 0.00 0.00 42.92 40.86 1nrj s ASP 117 CO 0.03 -1.04 2.16 0.28 0.52 0.00 0.00 175.17 177.11 1nrj h SER 118 N 9.07 0.00 0.54 -0.34 0.02 -1.67 -2.64 113.55 118.53 1nrj h SER 118 Ca -0.25 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.70 1nrj h SER 118 Cb 1.09 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.63 1nrj h SER 118 CO 1.03 0.00 -0.11 0.35 -1.14 0.00 0.00 176.83 176.96 1nrj n THR 119 N -2.85 0.00 -2.19 -2.27 -2.24 -1.26 -1.44 114.28 102.03 1nrj n THR 119 Ca -0.02 -0.03 -0.40 0.00 -2.27 0.00 0.00 64.05 61.33 1nrj n THR 119 Cb 0.07 -0.22 -0.02 0.00 -2.10 0.00 0.00 70.33 68.07 1nrj n THR 119 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 1nrj s VAL 120 N -2.65 2.91 0.04 2.28 1.01 -1.00 -4.89 120.40 118.10 1nrj s VAL 120 Ca 0.24 0.85 -0.30 0.00 0.00 0.00 0.00 61.98 62.77 1nrj s VAL 120 Cb 0.20 -3.52 -0.09 0.00 0.00 0.00 0.00 36.38 32.97 1nrj s VAL 120 CO 0.51 0.16 1.88 -0.62 0.00 0.00 0.00 175.10 177.03 1nrj s ASP 121 N -0.76 6.48 0.30 3.32 -1.08 -1.26 -4.88 116.67 118.79 1nrj s ASP 121 Ca 0.52 2.62 0.24 0.00 -0.52 0.00 0.00 52.55 55.41 1nrj s ASP 121 Cb -0.36 -2.54 1.10 0.00 -1.46 0.00 0.00 42.92 39.66 1nrj s ASP 121 CO 0.47 -1.02 1.73 1.55 0.52 0.00 0.00 175.17 178.42 1nrj h PRO 122 N 9.99 0.00 -0.05 4.34 0.13 -1.94 -0.06 132.00 144.40 1nrj h PRO 122 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 1nrj h PRO 122 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1nrj h PRO 122 CO 0.94 0.00 0.00 1.63 -0.23 0.00 0.00 178.00 180.34 1nrj n LYS 123 N -2.32 1.24 -2.46 0.86 4.76 -1.26 -4.30 118.16 114.69 1nrj n LYS 123 Ca 0.01 -0.36 -0.22 0.00 -2.87 0.00 0.00 58.31 54.87 1nrj n LYS 123 Cb 0.17 -1.33 0.01 0.00 -1.84 0.00 0.00 35.03 32.04 1nrj n LYS 123 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1nrj n LYS 124 N -0.42 2.92 -0.38 1.97 5.02 -0.04 -4.86 118.16 122.37 1nrj n LYS 124 Ca 0.15 -4.16 0.08 0.00 -2.02 0.00 0.00 58.31 52.37 1nrj n LYS 124 Cb 0.15 -2.02 0.26 0.00 -0.02 0.00 0.00 35.03 33.40 1nrj n LYS 124 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 1nrj n LEU 125 N -0.44 3.79 0.11 -0.35 4.77 -1.26 -4.76 117.00 118.86 1nrj n LEU 125 Ca 0.32 -2.29 -0.14 0.00 -0.03 0.00 0.00 56.01 53.88 1nrj n LEU 125 Cb 0.75 -0.43 -0.06 0.00 -2.33 0.00 0.00 43.42 41.35 1nrj n LEU 125 CO 0.32 0.79 0.62 0.74 -1.33 0.00 0.00 177.39 178.53 1nrj h THR 126 N 2.98 0.24 -0.45 -5.08 2.02 -1.94 0.31 112.91 110.98 1nrj h THR 126 Ca 0.00 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.20 1nrj h THR 126 Cb 1.10 0.24 -0.02 0.00 -1.74 0.00 0.00 68.15 67.72 1nrj h THR 126 CO 0.10 0.00 0.30 0.71 0.37 0.00 0.00 175.52 177.00 1nrj h THR 127 N -0.59 1.08 -0.09 3.16 1.35 -2.00 -0.41 112.91 115.41 1nrj h THR 127 Ca 0.03 -0.19 -0.10 0.00 -0.55 0.00 0.00 66.41 65.60 1nrj h THR 127 Cb 0.63 0.48 0.00 0.00 -1.73 0.00 0.00 68.15 67.53 1nrj h THR 127 CO -0.23 0.10 -0.33 0.74 -0.25 0.00 0.00 175.52 175.55 1nrj h THR 128 N 0.55 1.40 -0.90 6.82 2.02 -1.76 -2.81 112.91 118.24 1nrj h THR 128 Ca 0.17 -1.70 0.02 0.00 0.77 0.00 0.00 66.41 65.67 1nrj h THR 128 Cb 0.02 2.25 -0.05 0.00 -1.74 0.00 0.00 68.15 68.63 1nrj h THR 128 CO -0.04 0.49 0.59 0.00 0.37 0.00 0.00 175.52 176.94 1nrj h ALA 129 N 0.46 1.38 -0.43 6.16 0.00 -0.63 -1.40 119.26 124.79 1nrj h ALA 129 Ca -0.02 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 1nrj h ALA 129 Cb 0.97 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1nrj h ALA 129 CO 0.07 0.56 0.27 0.93 0.00 0.00 0.00 179.25 181.08 1nrj h GLU 130 N 1.19 0.59 0.25 0.00 5.08 -1.04 -0.98 114.58 119.66 1nrj h GLU 130 Ca 0.34 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.65 1nrj h GLU 130 Cb -0.09 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.01 1nrj h GLU 130 CO -0.08 0.42 -0.28 0.35 -1.00 0.00 0.00 179.01 178.42 1nrj h PHE 131 N 0.58 -0.75 -0.90 4.33 3.04 -1.30 -2.05 116.94 119.88 1nrj h PHE 131 Ca 0.16 0.01 0.00 0.00 3.98 0.00 0.00 57.97 62.12 1nrj h PHE 131 Cb -0.02 0.30 -0.04 0.00 2.56 0.00 0.00 35.95 38.74 1nrj h PHE 131 CO -0.04 -0.40 0.57 1.25 -2.02 0.00 0.00 178.31 177.67 1nrj h LEU 132 N -0.58 1.06 -0.48 0.59 5.85 -1.04 -1.80 115.31 118.91 1nrj h LEU 132 Ca -0.00 -0.05 -0.17 0.00 0.84 0.00 0.00 57.88 58.50 1nrj h LEU 132 Cb 0.54 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.29 1nrj h LEU 132 CO -0.08 0.79 -0.75 1.62 -0.34 0.00 0.00 178.44 179.68 1nrj h VAL 133 N 1.23 1.46 -0.75 1.05 3.04 -1.10 -0.95 116.25 120.23 1nrj h VAL 133 Ca 0.33 -2.36 -0.01 0.00 -1.01 0.00 0.00 66.70 63.64 1nrj h VAL 133 Cb -0.10 2.27 -0.04 0.00 -2.01 0.00 0.00 31.29 31.42 1nrj h VAL 133 CO -0.07 0.69 0.43 0.44 -1.01 0.00 0.00 177.57 178.05 1nrj h ASP 134 N 0.11 0.92 0.14 3.17 3.32 -1.13 -1.31 116.42 121.64 1nrj h ASP 134 Ca -0.02 -0.06 -0.01 0.00 0.02 0.00 0.00 57.03 56.96 1nrj h ASP 134 Cb 1.31 -0.23 0.00 0.00 0.22 0.00 0.00 39.33 40.63 1nrj h ASP 134 CO 0.11 0.73 -0.07 0.40 -1.72 0.00 0.00 179.24 178.69 1nrj h ILE 135 N 1.05 0.95 -0.11 0.35 2.04 -0.86 -3.28 117.51 117.65 1nrj h ILE 135 Ca 0.27 -0.38 -0.05 0.00 1.00 0.00 0.00 64.86 65.70 1nrj h ILE 135 Cb -0.00 1.19 -0.01 0.00 -0.74 0.00 0.00 36.82 37.25 1nrj h ILE 135 CO -0.05 0.09 -0.17 -0.07 0.00 0.00 0.00 178.15 177.96 1nrj h LEU 136 N -0.37 0.16 -0.94 1.44 3.38 -0.98 -1.15 115.31 116.85 1nrj h LEU 136 Ca -0.02 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1nrj h LEU 136 Cb 0.30 -0.04 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 1nrj h LEU 136 CO 0.03 0.35 0.40 0.28 0.09 0.00 0.00 178.44 179.59 1nrj h SER 137 N 0.16 1.05 0.00 -0.43 0.02 -1.30 -1.90 113.55 111.16 1nrj h SER 137 Ca 0.03 -0.12 -0.00 0.00 -0.84 0.00 0.00 61.79 60.87 1nrj h SER 137 Cb 0.40 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 62.67 1nrj h SER 137 CO 0.03 0.88 -0.00 0.40 -1.14 0.00 0.00 176.83 176.99 1nrj h ILE 138 N 1.16 1.56 -0.66 3.27 2.04 -1.42 -3.23 117.51 120.22 1nrj h ILE 138 Ca 0.28 -1.70 -0.07 0.00 1.00 0.00 0.00 64.86 64.38 1nrj h ILE 138 Cb 0.10 2.71 -0.03 0.00 -0.74 0.00 0.00 36.82 38.85 1nrj h ILE 138 CO -0.04 0.44 0.15 0.71 0.00 0.00 0.00 178.15 179.41 1nrj h THR 139 N -0.74 1.26 0.00 -0.27 1.35 -1.15 0.19 112.91 113.55 1nrj h THR 139 Ca -0.00 -0.95 -0.18 0.00 -0.55 0.00 0.00 66.41 64.73 1nrj h THR 139 Cb 0.72 0.58 -0.03 0.00 -1.73 0.00 0.00 68.15 67.70 1nrj h THR 139 CO 0.00 0.36 -0.85 -0.33 -0.25 0.00 0.00 175.52 174.45 1nrj h GLU 140 N 1.00 0.00 0.00 4.72 4.39 -1.52 -3.23 114.58 119.94 1nrj h GLU 140 Ca 0.21 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.91 1nrj h GLU 140 Cb 0.37 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.02 1nrj h GLU 140 CO 0.00 0.85 -1.16 -1.13 -1.16 0.00 0.00 179.01 176.41 1nrj n SER 141 N -3.41 0.58 0.01 1.42 3.41 -1.06 -4.37 113.62 110.20 1nrj n SER 141 Ca 0.00 -0.03 0.11 0.00 -0.26 0.00 0.00 58.87 58.69 1nrj n SER 141 Cb 0.85 0.87 -0.02 0.00 -0.26 0.00 0.00 64.21 65.65 1nrj n SER 141 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1nrj n SER 142 N -2.20 0.63 -4.25 4.04 7.64 0.03 -4.91 113.62 114.60 1nrj n SER 142 Ca 0.01 -0.38 -0.25 0.00 1.01 0.00 0.00 58.87 59.25 1nrj n SER 142 Cb 0.49 0.94 -0.14 0.00 -1.01 0.00 0.00 64.21 64.49 1nrj n SER 142 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1nrj h GLU 144 N 4.81 0.24 -0.13 0.00 4.81 -1.91 -2.85 114.58 119.55 1nrj h GLU 144 Ca -0.43 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 58.79 1nrj h GLU 144 Cb 1.16 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.49 1nrj h GLU 144 CO 0.43 0.16 0.00 0.09 -0.73 0.00 0.00 179.01 178.96 1nrj n ASN 145 N -5.18 2.90 -0.62 1.04 3.02 -1.26 -5.04 115.26 110.11 1nrj n ASN 145 Ca 0.21 -2.79 0.04 0.00 -0.03 0.00 0.00 54.58 52.02 1nrj n ASN 145 Cb 0.66 -0.39 -0.01 0.00 -0.61 0.00 0.00 39.78 39.44 1nrj n ASN 145 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1nrj n GLY 146 N -0.76 -1.74 3.23 7.41 0.00 -1.08 -2.91 105.19 109.34 1nrj n GLY 146 Ca 0.15 -1.26 -0.33 0.00 0.00 0.00 0.00 46.02 44.58 1nrj n GLY 146 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1nrj s ILE 147 N -0.71 2.43 0.46 -0.61 1.01 -1.25 -4.86 121.20 117.67 1nrj s ILE 147 Ca 0.00 -0.86 -0.25 0.00 0.00 0.00 0.00 60.65 59.55 1nrj s ILE 147 Cb 0.00 -2.00 -0.08 0.00 0.01 0.00 0.00 42.46 40.39 1nrj s ILE 147 CO 0.00 0.53 1.34 0.47 0.00 0.00 0.00 174.94 177.28 1nrj n ASP 148 N 3.99 2.83 -4.11 3.58 8.00 -1.26 -4.76 116.55 124.81 1nrj n ASP 148 Ca -0.19 1.08 -0.28 0.00 0.71 0.00 0.00 54.79 56.11 1nrj n ASP 148 Cb 0.52 -1.55 -0.17 0.00 -0.02 0.00 0.00 41.12 39.90 1nrj n ASP 148 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1nrj s ILE 149 N -1.22 1.53 -0.27 0.53 -1.09 -0.58 -1.31 121.20 118.79 1nrj s ILE 149 Ca 0.63 -0.72 -0.08 0.00 -2.23 0.00 0.00 60.65 58.26 1nrj s ILE 149 Cb -0.47 -1.34 -0.02 0.00 -1.58 0.00 0.00 42.46 39.05 1nrj s ILE 149 CO 0.56 0.44 0.09 -0.22 -1.23 0.00 0.00 174.94 174.58 1nrj s LEU 150 N 0.44 3.66 -0.69 2.97 2.96 -0.50 -1.70 118.68 125.82 1nrj s LEU 150 Ca -0.14 -0.37 -0.23 0.00 -0.22 0.00 0.00 54.13 53.17 1nrj s LEU 150 Cb -0.16 -1.93 0.07 0.00 0.50 0.00 0.00 46.19 44.67 1nrj s LEU 150 CO 0.05 -0.10 1.01 -0.63 -1.32 0.00 0.00 176.35 175.37 1nrj s ILE 151 N 1.59 4.28 -0.57 6.68 1.01 0.86 -0.64 121.20 134.42 1nrj s ILE 151 Ca 0.05 -0.36 -0.23 0.00 0.00 0.00 0.00 60.65 60.12 1nrj s ILE 151 Cb -0.16 -4.72 0.05 0.00 0.01 0.00 0.00 42.46 37.64 1nrj s ILE 151 CO 0.04 -1.51 0.87 0.00 0.00 0.00 0.00 174.94 174.34 1nrj s ALA 152 N 4.17 3.21 -0.90 9.38 0.00 -0.47 -2.13 121.76 135.01 1nrj s ALA 152 Ca 0.24 -1.51 -0.18 0.00 0.00 0.00 0.00 51.96 50.52 1nrj s ALA 152 Cb -0.15 -3.67 0.15 0.00 0.00 0.00 0.00 23.12 19.45 1nrj s ALA 152 CO 0.09 -2.39 1.03 0.00 0.00 0.00 0.00 175.76 174.49 1nrj s ASN 154 N 3.26 5.35 -0.32 0.00 2.47 -0.14 -1.66 114.94 123.89 1nrj s ASN 154 Ca 0.29 0.77 -0.00 0.00 0.42 0.00 0.00 52.86 54.33 1nrj s ASN 154 Cb -0.06 -1.62 0.00 0.00 -1.45 0.00 0.00 41.25 38.12 1nrj s ASN 154 CO -0.09 -1.28 0.03 0.29 -3.72 0.00 0.00 177.10 172.33 1nrj n LYS 155 N -2.79 -0.46 0.32 0.43 5.02 -0.88 -1.84 118.16 117.96 1nrj n LYS 155 Ca 0.06 0.19 0.20 0.00 -2.02 0.00 0.00 58.31 56.74 1nrj n LYS 155 Cb 0.58 -3.81 1.10 0.00 -0.02 0.00 0.00 35.03 32.89 1nrj n LYS 155 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1nrj h SER 156 N -0.06 0.00 1.48 4.39 4.64 -1.59 -1.86 113.55 120.55 1nrj h SER 156 Ca -0.09 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.23 1nrj h SER 156 Cb 1.07 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.16 1nrj h SER 156 CO 0.11 0.00 0.00 1.05 -0.87 0.00 0.00 176.83 177.12 1nrj h GLU 157 N 0.00 0.00 -6.83 4.77 9.09 -1.91 -3.46 114.58 116.24 1nrj h GLU 157 Ca 0.01 0.00 -0.50 0.00 0.05 0.00 0.00 59.36 58.92 1nrj h GLU 157 Cb 0.10 0.00 0.01 0.00 -1.65 0.00 0.00 28.75 27.21 1nrj h GLU 157 CO -0.00 0.00 0.43 -0.51 0.05 0.00 0.00 179.01 178.98 1nrj s LEU 158 N -4.89 4.48 0.32 3.06 1.43 -0.70 -4.95 118.68 117.43 1nrj s LEU 158 Ca 0.09 2.15 0.09 0.00 -1.03 0.00 0.00 54.13 55.42 1nrj s LEU 158 Cb 0.11 -3.75 0.86 0.00 0.03 0.00 0.00 46.19 43.44 1nrj s LEU 158 CO 0.59 -0.15 1.73 0.15 0.23 0.00 0.00 176.35 178.90 1nrj h PHE 159 N 3.59 0.99 -0.65 0.29 3.57 -1.90 -2.01 116.94 120.83 1nrj h PHE 159 Ca -0.47 0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.07 1nrj h PHE 159 Cb 1.21 -0.28 0.00 0.00 2.79 0.00 0.00 35.95 39.67 1nrj h PHE 159 CO 0.59 0.07 0.00 0.25 -2.23 0.00 0.00 178.31 176.99 1nrj n THR 160 N -4.89 1.70 -1.75 4.41 -2.24 -1.26 -4.95 114.28 105.30 1nrj n THR 160 Ca 0.26 -1.13 -0.42 0.00 -2.27 0.00 0.00 64.05 60.49 1nrj n THR 160 Cb 0.72 0.15 -0.03 0.00 -2.10 0.00 0.00 70.33 69.07 1nrj n THR 160 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1nrj s ALA 161 N -1.76 3.85 0.32 6.98 0.00 -0.76 -4.36 121.76 126.03 1nrj s ALA 161 Ca 0.50 1.50 -0.11 0.00 0.00 0.00 0.00 51.96 53.85 1nrj s ALA 161 Cb 0.32 -3.72 -0.07 0.00 0.00 0.00 0.00 23.12 19.64 1nrj s ALA 161 CO 0.25 -1.04 0.68 1.03 0.00 0.00 0.00 175.76 176.68 1nrj s ARG 162 N 1.87 3.84 0.45 0.00 1.81 -0.52 -4.95 118.95 121.46 1nrj s ARG 162 Ca 0.77 0.44 -0.25 0.00 -1.72 0.00 0.00 55.73 54.97 1nrj s ARG 162 Cb -0.47 -2.49 -0.08 0.00 -0.45 0.00 0.00 34.95 31.45 1nrj s ARG 162 CO 0.34 0.14 1.37 -2.14 -0.68 0.00 0.00 175.30 174.32 1nrj s PRO 163 N -3.28 3.72 0.34 3.54 0.02 -1.26 -4.84 135.00 133.24 1nrj s PRO 163 Ca 0.50 2.28 0.02 0.00 0.02 0.00 0.00 61.00 63.83 1nrj s PRO 163 Cb -0.10 -2.63 0.62 0.00 0.02 0.00 0.00 34.50 32.40 1nrj s PRO 163 CO 0.24 -0.74 1.98 -1.00 -0.33 0.00 0.00 177.00 177.15 1nrj h PRO 164 N 2.33 0.87 -0.23 5.54 0.13 -1.94 -1.71 132.00 137.00 1nrj h PRO 164 Ca -0.50 -0.05 -0.09 0.00 -0.87 0.00 0.00 66.00 64.49 1nrj h PRO 164 Cb 1.26 -0.20 -0.01 0.00 0.13 0.00 0.00 31.00 32.18 1nrj h PRO 164 CO 0.61 0.57 -0.23 0.66 -0.23 0.00 0.00 178.00 179.38 1nrj h SER 165 N 0.89 0.41 -0.38 1.44 4.64 -1.91 -1.29 113.55 117.36 1nrj h SER 165 Ca 0.28 -0.13 -0.15 0.00 -0.47 0.00 0.00 61.79 61.32 1nrj h SER 165 Cb 0.01 -0.11 -0.01 0.00 -0.31 0.00 0.00 62.40 61.98 1nrj h SER 165 CO -0.07 0.65 -0.34 0.11 -0.87 0.00 0.00 176.83 176.31 1nrj h LYS 166 N 0.37 0.89 -0.11 4.77 1.79 -1.77 -1.51 116.57 121.00 1nrj h LYS 166 Ca 0.06 -0.46 -0.00 0.00 -2.18 0.00 0.00 60.65 58.07 1nrj h LYS 166 Cb 0.62 0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 31.27 1nrj h LYS 166 CO 0.04 1.11 0.06 0.82 -1.08 0.00 0.00 179.45 180.40 1nrj h ILE 167 N 0.70 1.08 -0.68 1.86 2.04 -1.18 -0.75 117.51 120.59 1nrj h ILE 167 Ca 0.06 -0.23 -0.00 0.00 1.00 0.00 0.00 64.86 65.70 1nrj h ILE 167 Cb 0.93 1.03 -0.03 0.00 -0.74 0.00 0.00 36.82 38.00 1nrj h ILE 167 CO 0.09 0.07 0.42 0.50 0.00 0.00 0.00 178.15 179.23 1nrj h LYS 168 N 0.09 0.91 -0.54 2.37 3.64 -1.13 -0.79 116.57 121.12 1nrj h LYS 168 Ca 0.04 -0.08 -0.10 0.00 -1.27 0.00 0.00 60.65 59.24 1nrj h LYS 168 Cb 0.06 -0.20 -0.02 0.00 -0.41 0.00 0.00 32.23 31.67 1nrj h LYS 168 CO -0.01 0.64 -0.07 -0.44 -2.27 0.00 0.00 179.45 177.30 1nrj h ASP 169 N 0.92 0.98 -0.50 4.20 3.32 -1.17 -1.72 116.42 122.44 1nrj h ASP 169 Ca 0.24 -0.30 -0.04 0.00 0.02 0.00 0.00 57.03 56.95 1nrj h ASP 169 Cb -0.05 -0.26 -0.02 0.00 0.22 0.00 0.00 39.33 39.22 1nrj h ASP 169 CO -0.05 1.07 0.15 0.00 -1.72 0.00 0.00 179.24 178.69 1nrj h ALA 170 N 1.02 0.65 -0.64 3.45 0.00 -0.84 -2.24 119.26 120.66 1nrj h ALA 170 Ca 0.15 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1nrj h ALA 170 Cb 0.62 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 1nrj h ALA 170 CO 0.04 0.32 0.41 -0.07 0.00 0.00 0.00 179.25 179.95 1nrj h LEU 171 N 0.68 0.75 -0.15 0.00 3.38 -0.95 -1.26 115.31 117.75 1nrj h LEU 171 Ca 0.16 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.09 1nrj h LEU 171 Cb 0.29 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1nrj h LEU 171 CO -0.00 0.56 0.08 -0.08 0.09 0.00 0.00 178.44 179.09 1nrj h GLU 172 N 0.86 0.21 -0.55 1.13 4.81 -1.20 0.11 114.58 119.95 1nrj h GLU 172 Ca 0.23 -0.02 0.03 0.00 -0.13 0.00 0.00 59.36 59.47 1nrj h GLU 172 Cb -0.07 -0.04 -0.04 0.00 0.63 0.00 0.00 28.75 29.23 1nrj h GLU 172 CO -0.05 0.22 0.32 0.77 -0.73 0.00 0.00 179.01 179.54 1nrj h SER 173 N 0.14 0.51 0.09 1.04 0.02 -1.32 -2.29 113.55 111.75 1nrj h SER 173 Ca 0.05 0.01 -0.15 0.00 -0.84 0.00 0.00 61.79 60.86 1nrj h SER 173 Cb 0.07 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 62.51 1nrj h SER 173 CO -0.01 0.35 -0.55 -0.08 -1.14 0.00 0.00 176.83 175.41 1nrj h GLU 174 N 0.63 0.48 -0.84 3.45 4.57 -1.00 -2.80 114.58 119.07 1nrj h GLU 174 Ca 0.23 -0.30 -0.03 0.00 -1.18 0.00 0.00 59.36 58.08 1nrj h GLU 174 Cb 0.05 0.03 -0.04 0.00 -0.16 0.00 0.00 28.75 28.64 1nrj h GLU 174 CO -0.11 0.91 0.42 0.82 -1.18 0.00 0.00 179.01 179.86 1nrj h ILE 175 N 0.37 1.26 -0.52 2.32 2.04 -0.50 -0.99 117.51 121.49 1nrj h ILE 175 Ca 0.01 -0.70 0.03 0.00 1.00 0.00 0.00 64.86 65.20 1nrj h ILE 175 Cb 1.08 0.16 -0.04 0.00 -0.74 0.00 0.00 36.82 37.28 1nrj h ILE 175 CO 0.10 0.30 0.30 -0.61 0.00 0.00 0.00 178.15 178.24 1nrj h GLN 176 N 1.19 0.57 -0.51 2.37 5.75 -1.23 -1.72 115.11 121.54 1nrj h GLN 176 Ca 0.29 -0.03 -0.00 0.00 -0.15 0.00 0.00 58.65 58.76 1nrj h GLN 176 Cb 0.09 -0.13 -0.03 0.00 1.07 0.00 0.00 27.48 28.49 1nrj h GLN 176 CO -0.04 0.38 0.31 0.87 -2.65 0.00 0.00 178.83 177.70 1nrj h LYS 177 N 0.59 0.68 -0.41 1.69 1.57 -1.20 -2.04 116.57 117.44 1nrj h LYS 177 Ca 0.21 -0.05 -0.11 0.00 -1.87 0.00 0.00 60.65 58.84 1nrj h LYS 177 Cb 0.05 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 1nrj h LYS 177 CO -0.11 0.47 -0.16 0.28 -0.57 0.00 0.00 179.45 179.36 1nrj h VAL 178 N 0.69 1.28 -0.75 0.50 2.07 -0.72 -1.43 116.25 117.89 1nrj h VAL 178 Ca 0.18 -1.28 -0.06 0.00 0.82 0.00 0.00 66.70 66.36 1nrj h VAL 178 Cb -0.04 1.24 -0.03 0.00 -1.52 0.00 0.00 31.29 30.94 1nrj h VAL 178 CO -0.04 0.43 0.23 0.40 0.02 0.00 0.00 177.57 178.61 1nrj h ILE 179 N 0.65 1.26 -0.53 4.57 2.04 -1.10 -1.72 117.51 122.68 1nrj h ILE 179 Ca 0.10 -0.92 -0.10 0.00 1.00 0.00 0.00 64.86 64.93 1nrj h ILE 179 Cb 0.70 0.44 -0.02 0.00 -0.74 0.00 0.00 36.82 37.21 1nrj h ILE 179 CO 0.05 0.36 -0.06 -0.33 0.00 0.00 0.00 178.15 178.18 1nrj h GLU 180 N 1.11 0.98 -0.61 2.37 3.07 -1.26 -1.37 114.58 118.86 1nrj h GLU 180 Ca 0.24 -0.34 -0.03 0.00 -0.50 0.00 0.00 59.36 58.72 1nrj h GLU 180 Cb 0.32 -0.07 -0.03 0.00 -0.84 0.00 0.00 28.75 28.13 1nrj h GLU 180 CO -0.01 1.01 0.25 -0.09 -1.40 0.00 0.00 179.01 178.78 1nrj h ARG 181 N 0.85 0.91 -0.11 2.33 2.43 -1.06 -1.57 114.38 118.16 1nrj h ARG 181 Ca 0.14 -0.16 -0.14 0.00 -0.81 0.00 0.00 59.98 59.01 1nrj h ARG 181 Cb 0.61 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 30.00 1nrj h ARG 181 CO 0.04 0.77 -0.54 0.00 -1.51 0.00 0.00 179.97 178.73 1nrj h ARG 182 N 0.85 0.31 -0.42 0.20 3.08 -1.13 -1.85 114.38 115.42 1nrj h ARG 182 Ca 0.21 -0.19 -0.13 0.00 0.07 0.00 0.00 59.98 59.93 1nrj h ARG 182 Cb 0.19 0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.25 1nrj h ARG 182 CO -0.02 0.78 -0.26 -0.22 -1.07 0.00 0.00 179.97 179.17 1nrj h LYS 183 N 0.24 0.89 -0.14 0.04 1.63 -1.01 -2.76 116.57 115.46 1nrj h LYS 183 Ca 0.00 -0.40 -0.18 0.00 -0.85 0.00 0.00 60.65 59.23 1nrj h LYS 183 Cb 1.03 -0.02 -0.00 0.00 -0.60 0.00 0.00 32.23 32.64 1nrj h LYS 183 CO 0.09 1.05 -0.65 -0.22 -3.45 0.00 0.00 179.45 176.27 1nrj h LYS 184 N 0.76 0.54 -0.35 1.90 3.11 -1.04 -2.85 116.57 118.65 1nrj h LYS 184 Ca 0.09 -0.39 -0.06 0.00 -2.81 0.00 0.00 60.65 57.48 1nrj h LYS 184 Cb 0.82 0.07 -0.02 0.00 -1.00 0.00 0.00 32.23 32.10 1nrj h LYS 184 CO 0.07 1.01 -0.04 1.03 -2.81 0.00 0.00 179.45 178.71 1nrj h SER 185 N 0.40 0.54 0.55 4.20 0.87 -1.36 -2.78 113.55 115.96 1nrj h SER 185 Ca -0.01 -0.12 -0.13 0.00 -1.23 0.00 0.00 61.79 60.30 1nrj h SER 185 Cb 1.22 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 63.02 1nrj h SER 185 CO 0.12 0.64 -0.60 -0.07 -0.53 0.00 0.00 176.83 176.39 1nrj h LEU 186 N 0.53 0.05 -0.52 2.23 3.38 -1.27 -2.71 115.31 117.01 1nrj h LEU 186 Ca 0.11 -0.03 -0.16 0.00 0.09 0.00 0.00 57.88 57.88 1nrj h LEU 186 Cb 0.41 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 1nrj h LEU 186 CO 0.02 0.64 -0.62 0.78 0.09 0.00 0.00 178.44 179.34 1nrj h ASN 187 N 0.03 0.49 0.20 -0.43 4.21 -1.43 -3.52 115.58 115.14 1nrj h ASN 187 Ca -0.01 -0.28 -0.03 0.00 1.21 0.00 0.00 56.30 57.20 1nrj h ASN 187 Cb 1.06 -0.14 -0.00 0.00 -1.12 0.00 0.00 38.32 38.12 1nrj h ASN 187 CO 0.08 0.99 -0.12 -0.33 -1.29 0.00 0.00 177.43 176.76 1nrj h GLU 188 N 0.31 0.00 0.00 0.81 5.08 -1.20 -3.52 114.58 116.07 1nrj h GLU 188 Ca -0.01 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 1nrj h GLU 188 Cb 1.16 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.41 1nrj h GLU 188 CO 0.11 0.12 0.00 1.28 -1.00 0.00 0.00 179.01 179.52 1nrj n LEU 203 N -4.03 0.00 0.18 1.33 4.77 -1.26 -5.02 117.00 112.97 1nrj n LEU 203 Ca -0.02 0.00 0.04 0.00 -0.03 0.00 0.00 56.01 56.00 1nrj n LEU 203 Cb 0.21 -0.21 0.30 0.00 -2.33 0.00 0.00 43.42 41.38 1nrj n LEU 203 CO 0.33 0.00 0.64 0.44 -1.33 0.00 0.00 177.39 177.47 1nrj h ASP 204 N 0.00 0.00 -0.03 -1.43 5.19 -2.03 -1.43 116.42 116.69 1nrj h ASP 204 Ca 0.00 0.00 0.01 0.00 -0.62 0.00 0.00 57.03 56.42 1nrj h ASP 204 Cb 0.00 0.00 -0.00 0.00 0.18 0.00 0.00 39.33 39.51 1nrj h ASP 204 CO 0.00 0.42 0.04 1.62 -3.12 0.00 0.00 179.24 178.20 1nrj h VAL 205 N 0.00 0.40 -1.48 -1.35 3.04 -1.99 -3.54 116.25 111.33 1nrj h VAL 205 Ca -0.00 0.00 -0.55 0.00 -1.01 0.00 0.00 66.70 65.13 1nrj h VAL 205 Cb 0.95 0.97 -0.07 0.00 -2.01 0.00 0.00 31.29 31.12 1nrj h VAL 205 CO 0.05 0.00 -0.46 -0.76 -1.01 0.00 0.00 177.57 175.40 1nrj s LEU 206 N -7.33 3.14 0.00 3.16 1.43 -0.54 -5.01 118.68 113.52 1nrj s LEU 206 Ca -0.05 -1.02 0.00 0.00 -1.03 0.00 0.00 54.13 52.03 1nrj s LEU 206 Cb 0.15 -1.55 0.00 0.00 0.03 0.00 0.00 46.19 44.81 1nrj s LEU 206 CO 0.51 -0.62 0.00 0.61 0.23 0.00 0.00 176.35 177.09 1nrj n GLY 211 N -1.35 -2.37 3.72 -3.19 0.00 -1.26 -5.02 105.19 95.73 1nrj n GLY 211 Ca -0.00 -0.79 -0.42 0.00 0.00 0.00 0.00 46.02 44.81 1nrj n GLY 211 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1nrj s PHE 212 N -0.46 3.39 -0.02 1.61 5.36 -1.26 -5.04 117.98 121.56 1nrj s PHE 212 Ca 0.00 1.25 -0.00 0.00 -0.96 0.00 0.00 56.93 57.21 1nrj s PHE 212 Cb 0.00 -3.49 0.02 0.00 -0.34 0.00 0.00 43.02 39.21 1nrj s PHE 212 CO 0.00 -1.53 0.03 0.15 -1.46 0.00 0.00 175.22 172.41 1nrj s LYS 213 N 0.73 -0.00 0.35 10.12 -0.14 -1.26 -4.82 119.74 124.72 1nrj s LYS 213 Ca 0.59 0.12 0.04 0.00 -1.36 0.00 0.00 55.97 55.36 1nrj s LYS 213 Cb -0.32 -0.13 0.67 0.00 -1.68 0.00 0.00 37.83 36.37 1nrj s LYS 213 CO 0.31 -0.09 1.98 0.74 -0.76 0.00 0.00 175.35 177.53 1nrj h PHE 214 N 6.76 0.81 0.00 3.18 0.04 -1.96 -2.23 116.94 123.54 1nrj h PHE 214 Ca -0.36 0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.42 1nrj h PHE 214 Cb 1.16 -0.27 -0.00 0.00 2.20 0.00 0.00 35.95 39.04 1nrj h PHE 214 CO 0.46 0.47 -0.05 0.00 -0.60 0.00 0.00 178.31 178.58 1nrj h ALA 215 N 1.59 1.29 -0.00 2.45 0.00 -1.95 -2.80 119.26 119.84 1nrj h ALA 215 Ca 0.28 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1nrj h ALA 215 Cb 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1nrj h ALA 215 CO -0.08 0.07 -0.17 0.09 0.00 0.00 0.00 179.25 179.16 1nrj n ASN 216 N -3.57 0.51 -4.77 0.00 5.03 -0.84 -4.87 115.26 106.75 1nrj n ASN 216 Ca -0.02 -0.47 -0.35 0.00 0.87 0.00 0.00 54.58 54.62 1nrj n ASN 216 Cb 0.16 -0.05 0.02 0.00 -1.02 0.00 0.00 39.78 38.90 1nrj n ASN 216 CO 0.00 0.00 0.00 -0.76 -1.83 0.00 0.00 177.26 174.67 1nrj s LEU 217 N -2.60 3.62 0.12 3.41 1.02 -1.06 -4.99 118.68 118.21 1nrj s LEU 217 Ca 0.24 2.17 -0.13 0.00 0.02 0.00 0.00 54.13 56.43 1nrj s LEU 217 Cb 0.19 -4.58 -0.06 0.00 0.02 0.00 0.00 46.19 41.77 1nrj s LEU 217 CO 0.52 -1.43 1.45 -0.33 0.02 0.00 0.00 176.35 176.58 1nrj h GLU 218 N 0.77 0.83 -7.24 1.70 4.39 -1.89 -3.45 114.58 109.69 1nrj h GLU 218 Ca -0.49 -0.43 -0.50 0.00 0.34 0.00 0.00 59.36 58.28 1nrj h GLU 218 Cb 1.26 0.01 0.07 0.00 -0.10 0.00 0.00 28.75 30.00 1nrj h GLU 218 CO 0.56 1.07 0.38 0.00 -1.16 0.00 0.00 179.01 179.85 1nrj s ALA 219 N -4.40 2.76 0.33 3.43 0.00 -1.15 -4.85 121.76 117.88 1nrj s ALA 219 Ca -0.12 0.28 -0.26 0.00 0.00 0.00 0.00 51.96 51.86 1nrj s ALA 219 Cb 0.10 -3.20 -0.10 0.00 0.00 0.00 0.00 23.12 19.92 1nrj s ALA 219 CO 0.86 -0.87 0.99 -1.54 0.00 0.00 0.00 175.76 175.19 1nrj s SER 220 N -3.11 7.22 -0.17 0.00 1.04 -1.26 -4.97 113.70 112.45 1nrj s SER 220 Ca 0.61 1.94 -0.01 0.00 0.48 0.00 0.00 55.95 58.98 1nrj s SER 220 Cb -0.15 -2.59 0.05 0.00 0.10 0.00 0.00 66.02 63.43 1nrj s SER 220 CO 0.42 -0.16 -0.03 -0.69 0.98 0.00 0.00 173.24 173.76 1nrj s VAL 221 N -1.53 1.01 0.06 5.02 1.01 -1.26 -1.53 120.40 123.18 1nrj s VAL 221 Ca 0.50 -0.64 0.09 0.00 0.00 0.00 0.00 61.98 61.94 1nrj s VAL 221 Cb -0.22 -1.25 -0.03 0.00 0.00 0.00 0.00 36.38 34.88 1nrj s VAL 221 CO 0.27 0.05 -0.26 0.68 0.00 0.00 0.00 175.10 175.84 1nrj s VAL 222 N 1.67 2.09 -0.13 2.92 -7.23 -0.69 -5.02 120.40 114.01 1nrj s VAL 222 Ca -0.00 -1.43 0.02 0.00 -1.81 0.00 0.00 61.98 58.76 1nrj s VAL 222 Cb -0.16 -1.80 0.01 0.00 0.56 0.00 0.00 36.38 34.99 1nrj s VAL 222 CO -0.07 0.29 -0.20 0.00 -0.31 0.00 0.00 175.10 174.81 1nrj s ALA 223 N -0.85 2.09 0.01 1.32 0.00 -1.26 -0.10 121.76 122.97 1nrj s ALA 223 Ca 0.11 -0.99 0.03 0.00 0.00 0.00 0.00 51.96 51.11 1nrj s ALA 223 Cb -0.10 -0.95 -0.01 0.00 0.00 0.00 0.00 23.12 22.06 1nrj s ALA 223 CO 0.03 -0.05 -0.10 -0.06 0.00 0.00 0.00 175.76 175.58 1nrj s PHE 224 N 0.88 0.86 0.78 0.00 0.08 -0.91 -4.77 117.98 114.90 1nrj s PHE 224 Ca -0.07 -0.24 -0.11 0.00 0.12 0.00 0.00 56.93 56.63 1nrj s PHE 224 Cb -0.15 -0.54 0.06 0.00 -0.57 0.00 0.00 43.02 41.82 1nrj s PHE 224 CO -0.02 -0.01 1.09 -1.83 -0.10 0.00 0.00 175.22 174.35 1nrj s GLU 225 N -0.62 2.26 0.11 0.44 -1.05 -1.26 -1.57 118.70 117.01 1nrj s GLU 225 Ca 0.01 0.72 -0.26 0.00 -0.15 0.00 0.00 54.97 55.30 1nrj s GLU 225 Cb -0.05 -1.93 0.07 0.00 -0.44 0.00 0.00 34.13 31.78 1nrj s GLU 225 CO 0.00 -1.52 0.83 0.20 0.95 0.00 0.00 175.26 175.72 1nrj s GLY 226 N -3.86 -0.39 -0.20 -3.83 0.00 -0.67 -4.79 107.32 93.59 1nrj s GLY 226 Ca 0.60 0.49 -0.04 0.00 0.00 0.00 0.00 44.72 45.77 1nrj s GLY 226 CO 0.54 0.15 0.14 -0.45 0.00 0.00 0.00 173.10 173.48 1nrj s SER 227 N -2.72 2.23 0.11 1.64 0.15 -0.48 -1.85 113.70 112.78 1nrj s SER 227 Ca 0.07 -0.61 -0.18 0.00 0.70 0.00 0.00 55.95 55.93 1nrj s SER 227 Cb -0.02 -0.07 -0.05 0.00 -1.71 0.00 0.00 66.02 64.17 1nrj s SER 227 CO -0.05 -0.36 1.67 0.40 1.20 0.00 0.00 173.24 176.11 1nrj h ILE 228 N 6.38 1.16 -0.41 6.45 2.04 -1.97 -1.04 117.51 130.13 1nrj h ILE 228 Ca -0.16 -0.47 0.02 0.00 1.00 0.00 0.00 64.86 65.25 1nrj h ILE 228 Cb 1.13 0.96 -0.02 0.00 -0.74 0.00 0.00 36.82 38.15 1nrj h ILE 228 CO 0.31 0.16 0.27 0.78 0.00 0.00 0.00 178.15 179.67 1nrj h ASN 229 N 0.30 0.41 -0.31 1.72 -0.26 -1.97 -0.73 115.58 114.74 1nrj h ASN 229 Ca 0.09 -0.01 0.00 0.00 -0.56 0.00 0.00 56.30 55.83 1nrj h ASN 229 Cb 0.14 -0.10 0.00 0.00 -1.06 0.00 0.00 38.32 37.30 1nrj h ASN 229 CO -0.01 0.29 0.00 0.29 -1.06 0.00 0.00 177.43 176.94 1nrj n LYS 230 N -4.48 2.12 -3.79 0.81 4.76 -1.19 -4.96 118.16 111.43 1nrj n LYS 230 Ca 0.04 -1.70 -0.25 0.00 -2.87 0.00 0.00 58.31 53.53 1nrj n LYS 230 Cb 0.11 -1.44 0.03 0.00 -1.84 0.00 0.00 35.03 31.89 1nrj n LYS 230 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1nrj n ARG 231 N 0.91 -5.02 -3.77 1.97 5.12 -0.28 -4.93 116.66 110.66 1nrj n ARG 231 Ca 0.17 0.60 -0.28 0.00 -1.93 0.00 0.00 57.85 56.41 1nrj n ARG 231 Cb 0.46 -5.24 -0.12 0.00 -1.16 0.00 0.00 32.46 26.40 1nrj n ARG 231 CO 0.00 0.00 0.00 0.21 -1.93 0.00 0.00 177.63 175.91 1nrj s LYS 232 N -6.24 1.94 -0.03 5.56 2.20 -0.45 -4.88 119.74 117.84 1nrj s LYS 232 Ca 0.23 -2.85 0.12 0.00 -0.36 0.00 0.00 55.97 53.10 1nrj s LYS 232 Cb -0.12 -2.84 0.20 0.00 -1.51 0.00 0.00 37.83 33.57 1nrj s LYS 232 CO 0.82 -1.28 1.09 0.44 -0.36 0.00 0.00 175.35 176.06 1nrj n ILE 233 N 2.45 0.32 -0.25 5.43 -5.35 -1.26 -1.38 119.36 119.31 1nrj n ILE 233 Ca 0.19 -0.77 0.12 0.00 -0.27 0.00 0.00 62.75 62.03 1nrj n ILE 233 Cb 0.38 0.56 0.40 0.00 -1.74 0.00 0.00 39.64 39.23 1nrj n ILE 233 CO 0.00 0.00 0.00 0.77 -1.76 0.00 0.00 176.55 175.56 1nrj h SER 234 N 0.41 0.61 0.28 7.28 4.64 -1.92 -1.66 113.55 123.19 1nrj h SER 234 Ca -0.08 0.04 -0.18 0.00 -0.47 0.00 0.00 61.79 61.10 1nrj h SER 234 Cb 1.51 -0.08 -0.01 0.00 -0.31 0.00 0.00 62.40 63.51 1nrj h SER 234 CO 0.03 0.31 -0.72 1.56 -0.87 0.00 0.00 176.83 177.14 1nrj h GLN 235 N 0.65 0.38 -0.71 4.77 4.20 -1.91 -1.17 115.11 121.32 1nrj h GLN 235 Ca 0.43 -0.31 -0.06 0.00 0.06 0.00 0.00 58.65 58.78 1nrj h GLN 235 Cb 0.74 0.06 -0.03 0.00 0.30 0.00 0.00 27.48 28.55 1nrj h GLN 235 CO -0.19 0.95 0.22 -1.49 -0.67 0.00 0.00 178.83 177.65 1nrj h TRP 236 N 0.26 1.12 -0.14 2.96 6.55 -1.78 -1.91 115.95 123.02 1nrj h TRP 236 Ca -0.03 -0.11 -0.12 0.00 0.95 0.00 0.00 58.89 59.58 1nrj h TRP 236 Cb 1.29 -0.33 -0.01 0.00 -0.86 0.00 0.00 29.16 29.26 1nrj h TRP 236 CO 0.04 0.89 -0.44 0.00 -1.05 0.00 0.00 178.44 177.88 1nrj h ARG 237 N 1.05 0.33 -0.64 0.49 3.08 -1.07 -1.59 114.38 116.03 1nrj h ARG 237 Ca 0.23 -0.17 -0.08 0.00 0.07 0.00 0.00 59.98 60.03 1nrj h ARG 237 Cb 0.30 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.32 1nrj h ARG 237 CO -0.01 0.71 0.08 1.49 -1.07 0.00 0.00 179.97 181.18 1nrj h GLU 238 N 0.27 1.07 -0.33 0.04 4.81 -1.06 -0.48 114.58 118.91 1nrj h GLU 238 Ca 0.02 -0.30 -0.05 0.00 -0.13 0.00 0.00 59.36 58.90 1nrj h GLU 238 Cb 0.89 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 30.13 1nrj h GLU 238 CO 0.07 1.00 0.03 2.35 -0.73 0.00 0.00 179.01 181.73 1nrj h TRP 239 N 0.99 0.62 -0.58 0.92 7.01 -1.04 -2.20 115.95 121.66 1nrj h TRP 239 Ca 0.19 -0.10 0.05 0.00 2.11 0.00 0.00 58.89 61.15 1nrj h TRP 239 Cb 0.46 -0.16 -0.05 0.00 -2.10 0.00 0.00 29.16 27.31 1nrj h TRP 239 CO 0.03 0.67 0.31 0.82 -2.79 0.00 0.00 178.44 177.48 1nrj h ILE 240 N 0.39 0.96 -0.04 2.65 2.04 -1.19 -2.60 117.51 119.72 1nrj h ILE 240 Ca 0.10 -0.20 -0.04 0.00 1.00 0.00 0.00 64.86 65.72 1nrj h ILE 240 Cb 0.40 0.32 -0.01 0.00 -0.74 0.00 0.00 36.82 36.80 1nrj h ILE 240 CO 0.01 0.11 -0.17 0.44 0.00 0.00 0.00 178.15 178.54 1nrj h ASP 241 N 0.58 0.06 -0.51 1.72 3.32 -0.79 -1.16 116.42 119.64 1nrj h ASP 241 Ca 0.26 -0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.27 1nrj h ASP 241 Cb 0.16 -0.02 -0.02 0.00 0.22 0.00 0.00 39.33 39.67 1nrj h ASP 241 CO -0.17 0.24 0.20 -0.33 -1.72 0.00 0.00 179.24 177.46 1nrj h GLU 242 N 0.06 0.77 0.00 3.56 5.08 -1.18 -3.24 114.58 119.63 1nrj h GLU 242 Ca 0.01 -0.14 0.00 0.00 -1.00 0.00 0.00 59.36 58.23 1nrj h GLU 242 Cb 0.34 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.47 1nrj h GLU 242 CO 0.02 0.68 -0.15 1.63 -1.00 0.00 0.00 179.01 180.20 1nrj n LYS 243 N -4.54 0.14 0.00 2.33 4.76 -0.52 -5.13 118.16 115.20 1nrj n LYS 243 Ca 0.02 0.10 0.16 0.00 -2.87 0.00 0.00 58.31 55.71 1nrj n LYS 243 Cb 0.16 -1.64 0.88 0.00 -1.84 0.00 0.00 35.03 32.58 1nrj n LYS 243 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31