#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx s PRO 2 N 0.00 2.63 -0.23 0.03 0.02 -1.26 -4.97 135.00 131.22 2krx s PRO 2 Ca 0.00 0.49 -0.05 0.00 0.02 0.00 0.00 61.00 61.46 2krx s PRO 2 Cb 0.00 -4.46 -0.01 0.00 0.02 0.00 0.00 34.50 30.04 2krx s PRO 2 CO 0.00 -2.80 -0.00 0.34 -0.33 0.00 0.00 177.00 174.21 2krx s ASP 3 N 8.03 4.59 0.51 2.53 2.15 -1.26 -5.08 116.67 128.13 2krx s ASP 3 Ca 0.67 -0.36 -0.22 0.00 0.43 0.00 0.00 52.55 53.07 2krx s ASP 3 Cb -0.12 -1.80 -0.07 0.00 -0.30 0.00 0.00 42.92 40.63 2krx s ASP 3 CO 0.18 -0.03 1.11 -2.65 -0.17 0.00 0.00 175.17 173.61 2krx n PRO 4 N 4.84 1.36 -3.26 4.34 -0.02 -1.26 -4.99 135.00 136.00 2krx n PRO 4 Ca -0.17 0.50 -0.36 0.00 -2.02 0.00 0.00 63.50 61.44 2krx n PRO 4 Cb 0.51 -2.26 -0.06 0.00 -0.02 0.00 0.00 33.50 31.67 2krx n PRO 4 CO 0.00 0.00 0.00 -0.48 1.98 0.00 0.00 175.50 177.00 2krx s LEU 5 N -1.88 4.39 0.27 2.45 2.34 -1.26 -4.97 118.68 120.03 2krx s LEU 5 Ca 0.69 1.22 0.26 0.00 0.06 0.00 0.00 54.13 56.36 2krx s LEU 5 Cb -0.47 -3.26 0.88 0.00 -0.56 0.00 0.00 46.19 42.78 2krx s LEU 5 CO 0.52 0.13 1.76 0.00 -1.06 0.00 0.00 176.35 177.69 2krx h MET 6 N 3.78 0.00 0.35 1.48 -0.00 -2.04 -3.30 114.93 115.21 2krx h MET 6 Ca -0.49 0.00 -0.02 0.00 -0.00 0.00 0.00 59.70 59.20 2krx h MET 6 Cb 1.20 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.80 2krx h MET 6 CO 0.65 0.00 -0.17 1.88 -0.00 0.00 0.00 176.91 179.27 2krx h TYR 7 N 0.00 -0.44 -1.77 -0.10 0.05 -2.03 -3.40 116.97 109.28 2krx h TYR 7 Ca 0.00 -0.01 -0.64 0.00 0.05 0.00 0.00 58.73 58.13 2krx h TYR 7 Cb 0.60 0.15 -0.13 0.00 1.01 0.00 0.00 36.73 38.36 2krx h TYR 7 CO 0.00 -0.22 1.16 -1.14 -1.05 0.00 0.00 178.16 176.91 2krx s GLN 8 N -3.29 3.56 0.05 4.88 0.74 -1.24 -4.94 119.66 119.42 2krx s GLN 8 Ca -0.08 -1.34 0.00 0.00 0.05 0.00 0.00 55.36 53.99 2krx s GLN 8 Cb 0.01 -5.07 -0.03 0.00 1.10 0.00 0.00 33.01 29.01 2krx s GLN 8 CO 0.27 -2.01 -0.04 -0.65 -0.55 0.00 0.00 175.29 172.31 2krx s GLN 9 N 4.01 0.55 0.29 1.67 -0.21 -1.26 -4.79 119.66 119.92 2krx s GLN 9 Ca 0.39 -1.01 0.07 0.00 0.02 0.00 0.00 55.36 54.83 2krx s GLN 9 Cb -0.03 0.05 -0.03 0.00 1.00 0.00 0.00 33.01 34.00 2krx s GLN 9 CO -0.08 -0.06 0.29 -0.51 -2.12 0.00 0.00 175.29 172.82 2krx s ASP 10 N -2.36 5.63 -0.30 5.90 1.01 -1.26 -4.94 116.67 120.36 2krx s ASP 10 Ca -0.01 -0.27 -0.08 0.00 0.71 0.00 0.00 52.55 52.90 2krx s ASP 10 Cb 0.00 -1.30 -0.00 0.00 1.01 0.00 0.00 42.92 42.63 2krx s ASP 10 CO -0.05 -0.21 0.11 0.54 0.21 0.00 0.00 175.17 175.77 2krx s ASN 11 N -3.96 5.28 -0.14 0.27 2.20 -1.26 -2.98 114.94 114.35 2krx s ASN 11 Ca 0.38 -0.57 -0.02 0.00 -0.94 0.00 0.00 52.86 51.70 2krx s ASN 11 Cb -0.08 -1.93 -0.02 0.00 -2.00 0.00 0.00 41.25 37.22 2krx s ASN 11 CO 0.27 -0.17 -0.07 -0.36 -2.94 0.00 0.00 177.10 173.83 2krx s PHE 12 N 1.56 2.95 -0.52 1.54 0.08 0.32 -4.17 117.98 119.73 2krx s PHE 12 Ca 0.04 -0.36 -0.24 0.00 0.12 0.00 0.00 56.93 56.48 2krx s PHE 12 Cb -0.17 -1.90 0.04 0.00 -0.57 0.00 0.00 43.02 40.42 2krx s PHE 12 CO 0.04 -0.05 0.92 0.54 -0.10 0.00 0.00 175.22 176.58 2krx s VAL 13 N 0.23 4.43 -0.21 -0.44 0.11 -1.21 -0.52 120.40 122.78 2krx s VAL 13 Ca -0.04 0.39 -0.17 0.00 -2.93 0.00 0.00 61.98 59.23 2krx s VAL 13 Cb -0.14 -4.50 -0.04 0.00 -1.53 0.00 0.00 36.38 30.17 2krx s VAL 13 CO 0.04 -1.02 0.44 -0.69 -3.33 0.00 0.00 175.10 170.54 2krx s VAL 14 N 3.85 5.16 -0.58 2.04 1.01 -0.13 -3.56 120.40 128.17 2krx s VAL 14 Ca 0.32 0.78 -0.21 0.00 0.00 0.00 0.00 61.98 62.87 2krx s VAL 14 Cb -0.12 -3.77 0.07 0.00 0.00 0.00 0.00 36.38 32.57 2krx s VAL 14 CO 0.21 0.21 0.78 -0.76 0.00 0.00 0.00 175.10 175.54 2krx s LEU 15 N 1.57 4.84 0.30 3.92 1.43 0.14 -3.32 118.68 127.57 2krx s LEU 15 Ca 0.20 -1.04 0.10 0.00 -1.03 0.00 0.00 54.13 52.36 2krx s LEU 15 Cb -0.15 -2.44 -0.05 0.00 0.03 0.00 0.00 46.19 43.58 2krx s LEU 15 CO 0.09 -1.16 -0.08 -0.70 0.23 0.00 0.00 176.35 174.73 2krx s GLU 16 N 3.21 1.97 -0.09 1.70 -6.30 -1.20 -2.10 118.70 115.89 2krx s GLU 16 Ca 0.18 -1.69 0.11 0.00 -2.50 0.00 0.00 54.97 51.06 2krx s GLU 16 Cb -0.19 -1.91 -0.24 0.00 0.00 0.00 0.00 34.13 31.79 2krx s GLU 16 CO 0.10 0.26 0.48 2.41 0.02 0.00 0.00 175.26 178.53 2krx n THR 17 N -0.81 1.59 0.83 -1.70 -1.04 -1.26 -4.16 114.28 107.73 2krx n THR 17 Ca -0.05 -0.78 0.11 0.00 -2.04 0.00 0.00 64.05 61.29 2krx n THR 17 Cb 0.61 -1.04 0.01 0.00 -1.82 0.00 0.00 70.33 68.09 2krx n THR 17 CO 0.00 0.00 0.00 0.59 -0.64 0.00 0.00 175.07 175.02 2krx n ASN 18 N -3.06 0.71 -4.03 8.00 5.03 -1.26 -4.87 115.26 115.79 2krx n ASN 18 Ca -0.23 -0.53 -0.23 0.00 0.87 0.00 0.00 54.58 54.46 2krx n ASN 18 Cb 1.07 0.80 -0.16 0.00 -1.02 0.00 0.00 39.78 40.47 2krx n ASN 18 CO 0.00 0.00 0.00 -1.10 -1.83 0.00 0.00 177.26 174.33 2krx s GLN 19 N -3.08 1.35 0.70 3.52 -1.52 -1.26 -5.14 119.66 114.23 2krx s GLN 19 Ca 0.07 -0.39 -0.16 0.00 -1.95 0.00 0.00 55.36 52.93 2krx s GLN 19 Cb 0.16 -1.19 0.02 0.00 -0.22 0.00 0.00 33.01 31.78 2krx s GLN 19 CO 0.81 0.10 1.24 -2.14 -0.25 0.00 0.00 175.29 175.05 2krx s PRO 20 N 0.36 2.29 -0.25 2.91 0.02 -1.26 -3.25 135.00 135.83 2krx s PRO 20 Ca -0.07 1.89 -0.28 0.00 0.02 0.00 0.00 61.00 62.56 2krx s PRO 20 Cb -0.12 -1.84 -0.04 0.00 0.02 0.00 0.00 34.50 32.52 2krx s PRO 20 CO 0.02 -1.75 2.15 -1.83 -0.33 0.00 0.00 177.00 175.25 2krx s GLU 21 N -3.68 3.14 0.06 5.54 -1.05 -1.26 -4.73 118.70 116.72 2krx s GLU 21 Ca 0.78 1.90 0.02 0.00 -0.15 0.00 0.00 54.97 57.52 2krx s GLU 21 Cb -0.33 -4.35 -0.03 0.00 -0.44 0.00 0.00 34.13 28.99 2krx s GLU 21 CO 0.43 -2.09 -0.07 -0.65 0.95 0.00 0.00 175.26 173.82 2krx s GLN 22 N 6.27 0.63 -0.40 -4.83 -0.21 -1.21 -4.92 119.66 115.00 2krx s GLN 22 Ca 0.97 -0.97 -0.18 0.00 0.02 0.00 0.00 55.36 55.20 2krx s GLN 22 Cb -0.31 -0.25 0.01 0.00 1.00 0.00 0.00 33.01 33.47 2krx s GLN 22 CO 0.35 0.02 0.51 -0.59 -2.12 0.00 0.00 175.29 173.46 2krx s PHE 23 N -2.22 3.14 0.46 0.91 -0.71 -1.25 -0.96 117.98 117.34 2krx s PHE 23 Ca -0.02 -0.12 0.03 0.00 -1.04 0.00 0.00 56.93 55.79 2krx s PHE 23 Cb -0.04 -3.02 -0.04 0.00 -1.21 0.00 0.00 43.02 38.71 2krx s PHE 23 CO -0.02 -0.69 0.02 -0.48 -1.34 0.00 0.00 175.22 172.72 2krx s LEU 24 N 2.39 2.43 0.66 -1.99 0.05 0.32 -4.73 118.68 117.82 2krx s LEU 24 Ca 0.17 -1.55 -0.11 0.00 0.05 0.00 0.00 54.13 52.69 2krx s LEU 24 Cb -0.16 -0.69 -0.01 0.00 -2.05 0.00 0.00 46.19 43.28 2krx s LEU 24 CO 0.15 -0.72 1.05 0.42 -0.55 0.00 0.00 176.35 176.70 2krx s THR 25 N -2.89 4.04 0.28 5.48 -4.23 -1.26 -0.52 115.64 116.54 2krx s THR 25 Ca 0.19 0.61 0.00 0.00 -1.18 0.00 0.00 61.69 61.31 2krx s THR 25 Cb 0.05 -3.65 0.28 0.00 1.34 0.00 0.00 72.50 70.52 2krx s THR 25 CO 0.10 -0.84 1.86 0.74 -0.54 0.00 0.00 174.62 175.94 2krx h THR 26 N -0.47 1.00 -0.48 3.99 2.02 -1.90 -1.78 112.91 115.29 2krx h THR 26 Ca -0.45 -0.36 0.00 0.00 0.77 0.00 0.00 66.41 66.37 2krx h THR 26 Cb 1.23 -0.16 -0.02 0.00 -1.74 0.00 0.00 68.15 67.46 2krx h THR 26 CO 0.63 0.19 0.31 0.40 0.37 0.00 0.00 175.52 177.42 2krx h ILE 27 N 1.06 1.13 -0.85 3.11 1.08 -1.93 0.84 117.51 121.95 2krx h ILE 27 Ca 0.46 -0.26 -0.03 0.00 -0.39 0.00 0.00 64.86 64.64 2krx h ILE 27 Cb 0.35 0.44 -0.04 0.00 -3.07 0.00 0.00 36.82 34.50 2krx h ILE 27 CO -0.21 0.13 0.41 -0.33 -0.69 0.00 0.00 178.15 177.45 2krx h GLU 28 N 0.65 1.22 -0.36 2.37 5.08 -1.72 -0.77 114.58 121.05 2krx h GLU 28 Ca 0.18 -0.18 -0.10 0.00 -1.00 0.00 0.00 59.36 58.26 2krx h GLU 28 Cb -0.05 -0.22 -0.01 0.00 0.50 0.00 0.00 28.75 28.97 2krx h GLU 28 CO -0.04 0.93 -0.15 1.25 -1.00 0.00 0.00 179.01 180.01 2krx h LEU 29 N 1.21 0.76 0.39 1.33 5.85 -0.99 -2.51 115.31 121.35 2krx h LEU 29 Ca 0.29 -0.39 -0.01 0.00 0.84 0.00 0.00 57.88 58.61 2krx h LEU 29 Cb 0.12 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 40.93 2krx h LEU 29 CO -0.04 0.98 -0.28 -0.07 -0.34 0.00 0.00 178.44 178.69 2krx h LEU 30 N 0.53 -0.72 -1.06 2.25 3.38 -0.41 -0.76 115.31 118.52 2krx h LEU 30 Ca 0.08 0.05 0.06 0.00 0.09 0.00 0.00 57.88 58.16 2krx h LEU 30 Cb 0.68 0.22 -0.06 0.00 0.09 0.00 0.00 40.66 41.59 2krx h LEU 30 CO 0.05 -0.43 0.63 -0.33 0.09 0.00 0.00 178.44 178.45 2krx h GLU 31 N -0.66 1.11 0.32 1.13 4.39 -1.17 0.28 114.58 119.98 2krx h GLU 31 Ca -0.04 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.58 2krx h GLU 31 Cb 0.56 -0.25 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 2krx h GLU 31 CO 0.01 0.74 -0.15 0.87 -1.16 0.00 0.00 179.01 179.31 2krx h LYS 32 N 1.15 -0.42 -0.59 2.33 1.57 -1.27 -1.89 116.57 117.45 2krx h LYS 32 Ca 0.41 0.03 0.05 0.00 -1.87 0.00 0.00 60.65 59.26 2krx h LYS 32 Cb 0.14 0.09 -0.05 0.00 0.08 0.00 0.00 32.23 32.50 2krx h LYS 32 CO -0.15 -0.17 0.32 -0.07 -0.57 0.00 0.00 179.45 178.81 2krx h LEU 33 N -0.60 0.48 0.32 2.94 3.38 -0.58 -0.16 115.31 121.09 2krx h LEU 33 Ca -0.04 0.02 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 2krx h LEU 33 Cb 0.44 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 2krx h LEU 33 CO 0.07 0.33 -0.25 0.11 0.09 0.00 0.00 178.44 178.79 2krx h LYS 34 N 0.62 -0.55 -0.21 1.13 1.57 -0.40 0.35 116.57 119.07 2krx h LYS 34 Ca 0.25 0.04 -0.03 0.00 -1.87 0.00 0.00 60.65 59.05 2krx h LYS 34 Cb 0.13 0.13 -0.01 0.00 0.08 0.00 0.00 32.23 32.56 2krx h LYS 34 CO -0.15 -0.37 0.03 0.78 -0.57 0.00 0.00 179.45 179.17 2krx h GLY 35 N -0.57 0.38 1.60 3.86 0.00 -1.22 0.09 103.07 107.21 2krx h GLY 35 Ca -0.02 -0.26 -0.00 0.00 0.00 0.00 0.00 47.33 47.05 2krx h GLY 35 CO -0.01 0.24 0.23 0.83 0.00 0.00 0.00 176.54 177.82 2krx h GLU 36 N 0.14 0.53 0.18 4.80 3.07 -0.92 -2.66 114.58 119.72 2krx h GLU 36 Ca 0.06 -0.04 -0.30 0.00 -0.50 0.00 0.00 59.36 58.58 2krx h GLU 36 Cb 0.33 -0.11 0.02 0.00 -0.84 0.00 0.00 28.75 28.15 2krx h GLU 36 CO 0.01 0.38 -1.34 1.25 -1.40 0.00 0.00 179.01 177.90 2krx h LEU 37 N 0.54 0.63 -1.38 1.33 5.85 -0.09 -3.31 115.31 118.89 2krx h LEU 37 Ca 0.14 -0.67 -0.05 0.00 0.84 0.00 0.00 57.88 58.14 2krx h LEU 37 Cb -0.01 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 40.81 2krx h LEU 37 CO -0.03 1.52 -0.25 1.05 -0.34 0.00 0.00 178.44 180.40 2krx h GLU 38 N 0.12 0.00 -0.00 1.25 -0.00 -0.65 -0.87 114.58 114.42 2krx h GLU 38 Ca -0.19 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.17 2krx h GLU 38 Cb 2.05 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.80 2krx h GLU 38 CO 0.24 0.25 -0.05 0.36 -0.00 0.00 0.00 179.01 179.80 2krx n LYS 39 N -3.62 0.55 -3.06 1.06 2.85 -1.05 -4.72 118.16 110.17 2krx n LYS 39 Ca -0.01 -0.10 -0.39 0.00 -1.05 0.00 0.00 58.31 56.76 2krx n LYS 39 Cb 0.38 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 33.20 2krx n LYS 39 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 2krx s ILE 40 N -2.52 4.47 0.36 0.58 1.09 -0.33 -5.02 121.20 119.82 2krx s ILE 40 Ca 0.29 1.56 -0.28 0.00 -1.10 0.00 0.00 60.65 61.12 2krx s ILE 40 Cb 0.20 -4.06 -0.11 0.00 -1.06 0.00 0.00 42.46 37.43 2krx s ILE 40 CO 0.47 0.52 1.51 -0.44 -0.10 0.00 0.00 174.94 176.89 2krx s SER 41 N -1.16 6.35 0.33 3.58 0.01 -1.26 -4.86 113.70 116.69 2krx s SER 41 Ca 0.34 3.03 0.04 0.00 1.31 0.00 0.00 55.95 60.67 2krx s SER 41 Cb -0.22 -2.66 0.59 0.00 0.21 0.00 0.00 66.02 63.94 2krx s SER 41 CO 0.24 -0.88 1.88 0.15 0.41 0.00 0.00 173.24 175.04 2krx h PHE 42 N 3.40 0.59 -0.24 2.43 3.57 -1.93 -0.14 116.94 124.61 2krx h PHE 42 Ca -0.50 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 60.95 2krx h PHE 42 Cb 1.23 -0.17 0.00 0.00 2.79 0.00 0.00 35.95 39.80 2krx h PHE 42 CO 0.54 0.55 0.00 -1.13 -2.23 0.00 0.00 178.31 176.04 2krx n SER 43 N -4.29 1.41 -0.04 0.41 3.41 -1.26 -3.72 113.62 109.54 2krx n SER 43 Ca 0.02 -2.03 -0.05 0.00 -0.26 0.00 0.00 58.87 56.55 2krx n SER 43 Cb 0.23 -0.20 -0.05 0.00 -0.26 0.00 0.00 64.21 63.94 2krx n SER 43 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 2krx n ASP 44 N 0.22 3.31 -4.80 4.04 2.03 -0.16 -5.04 116.55 116.15 2krx n ASP 44 Ca 0.08 -0.03 -0.31 0.00 0.52 0.00 0.00 54.79 55.05 2krx n ASP 44 Cb 0.24 0.16 0.05 0.00 -0.72 0.00 0.00 41.12 40.85 2krx n ASP 44 CO 0.00 0.00 0.00 -1.48 -1.92 0.00 0.00 177.20 173.80 2krx s LEU 45 N -5.14 3.20 0.39 -2.67 0.05 -0.62 -4.96 118.68 108.93 2krx s LEU 45 Ca -0.09 1.74 -0.24 0.00 0.05 0.00 0.00 54.13 55.60 2krx s LEU 45 Cb 0.03 -4.51 -0.13 0.00 -2.05 0.00 0.00 46.19 39.53 2krx s LEU 45 CO 0.23 -1.56 0.67 -2.65 -0.55 0.00 0.00 176.35 172.49 2krx n PRO 46 N -2.96 0.75 0.26 1.48 -0.02 -1.26 -4.73 135.00 128.51 2krx n PRO 46 Ca 0.08 0.27 0.10 0.00 -2.02 0.00 0.00 63.50 61.93 2krx n PRO 46 Cb 0.53 -1.60 0.68 0.00 -0.02 0.00 0.00 33.50 33.09 2krx n PRO 46 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 2krx h LEU 47 N 1.06 0.00 -0.83 2.45 5.85 -1.94 -0.39 115.31 121.51 2krx h LEU 47 Ca -0.40 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.31 2krx h LEU 47 Cb 1.38 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 42.38 2krx h LEU 47 CO 0.54 0.06 0.47 -0.33 -0.34 0.00 0.00 178.44 178.84 2krx h GLU 48 N 0.00 1.14 0.00 1.25 3.07 -2.00 -1.36 114.58 116.69 2krx h GLU 48 Ca -0.00 -0.12 -0.12 0.00 -0.50 0.00 0.00 59.36 58.62 2krx h GLU 48 Cb 0.13 -0.23 -0.02 0.00 -0.84 0.00 0.00 28.75 27.79 2krx h GLU 48 CO 0.01 0.83 -0.55 -0.07 -1.40 0.00 0.00 179.01 177.82 2krx h LEU 49 N 1.15 0.00 -1.63 1.33 3.38 -1.44 -2.26 115.31 115.83 2krx h LEU 49 Ca 0.29 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.24 2krx h LEU 49 Cb 0.00 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 2krx h LEU 49 CO -0.05 0.55 -0.11 1.56 0.09 0.00 0.00 178.44 180.48 2krx h GLN 50 N 0.00 0.00 0.00 1.13 4.20 -0.47 -2.33 115.11 117.63 2krx h GLN 50 Ca -0.01 0.00 -0.23 0.00 0.06 0.00 0.00 58.65 58.47 2krx h GLN 50 Cb 1.16 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 28.90 2krx h GLN 50 CO 0.07 0.11 -1.31 0.87 -0.67 0.00 0.00 178.83 177.91 2krx h LYS 51 N 0.00 0.00 -6.50 1.46 1.57 -0.73 -3.43 116.57 108.93 2krx h LYS 51 Ca -0.00 0.00 -0.56 0.00 -1.87 0.00 0.00 60.65 58.22 2krx h LYS 51 Cb 0.48 0.00 -0.08 0.00 0.08 0.00 0.00 32.23 32.71 2krx h LYS 51 CO 0.01 0.66 0.91 -0.51 -0.57 0.00 0.00 179.45 179.95 2krx s LEU 52 N -6.32 3.58 0.44 2.94 1.43 -0.88 -4.89 118.68 114.98 2krx s LEU 52 Ca -0.02 0.12 0.24 0.00 -1.03 0.00 0.00 54.13 53.44 2krx s LEU 52 Cb 0.09 -3.19 0.98 0.00 0.03 0.00 0.00 46.19 44.09 2krx s LEU 52 CO 0.82 -1.40 1.86 -2.24 0.23 0.00 0.00 176.35 175.61 2krx h ASP 53 N 9.45 0.00 -3.49 2.29 2.03 -1.84 -3.43 116.42 121.42 2krx h ASP 53 Ca -0.25 0.00 -0.60 0.00 -0.73 0.00 0.00 57.03 55.45 2krx h ASP 53 Cb 1.06 0.00 -0.11 0.00 -0.83 0.00 0.00 39.33 39.45 2krx h ASP 53 CO 1.16 0.23 -0.16 -0.44 -1.03 0.00 0.00 179.24 179.00 2krx s SER 54 N -6.23 6.46 0.17 4.15 0.01 -1.26 -4.98 113.70 112.01 2krx s SER 54 Ca -0.00 0.54 -0.15 0.00 1.31 0.00 0.00 55.95 57.65 2krx s SER 54 Cb 0.11 -2.25 0.09 0.00 0.21 0.00 0.00 66.02 64.18 2krx s SER 54 CO 0.64 -0.11 1.79 0.25 0.41 0.00 0.00 173.24 176.21 2krx h LEU 55 N 7.80 0.34 -1.19 2.44 5.85 -1.97 -0.66 115.31 127.93 2krx h LEU 55 Ca -0.35 0.02 0.08 0.00 0.84 0.00 0.00 57.88 58.47 2krx h LEU 55 Cb 1.16 -0.05 -0.06 0.00 0.37 0.00 0.00 40.66 42.08 2krx h LEU 55 CO 0.72 0.24 0.57 -0.65 -0.34 0.00 0.00 178.44 178.99 2krx h PRO 56 N 0.46 0.90 -0.35 5.25 0.11 -1.96 -1.90 132.00 134.50 2krx h PRO 56 Ca 0.19 -0.05 -0.07 0.00 0.11 0.00 0.00 66.00 66.17 2krx h PRO 56 Cb 0.08 -0.20 -0.01 0.00 0.11 0.00 0.00 31.00 30.98 2krx h PRO 56 CO -0.12 0.59 -0.06 0.00 -0.21 0.00 0.00 178.00 178.21 2krx h ALA 57 N 1.54 0.48 -0.06 -0.75 0.00 -1.75 0.15 119.26 118.87 2krx h ALA 57 Ca 0.40 -0.28 0.03 0.00 0.00 0.00 0.00 54.91 55.06 2krx h ALA 57 Cb 0.33 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 17.96 2krx h ALA 57 CO -0.16 0.30 -0.16 1.96 0.00 0.00 0.00 179.25 181.19 2krx h GLN 58 N 0.46 -0.22 -0.54 0.00 4.20 -0.76 0.12 115.11 118.37 2krx h GLN 58 Ca 0.09 0.01 -0.05 0.00 0.06 0.00 0.00 58.65 58.77 2krx h GLN 58 Cb 0.54 0.05 -0.02 0.00 0.30 0.00 0.00 27.48 28.35 2krx h GLN 58 CO 0.03 -0.15 0.14 0.00 -0.67 0.00 0.00 178.83 178.18 2krx h ALA 59 N 0.77 0.70 -0.59 3.87 0.00 -1.22 -2.33 119.26 120.46 2krx h ALA 59 Ca 0.07 -0.21 -0.04 0.00 0.00 0.00 0.00 54.91 54.73 2krx h ALA 59 Cb 0.33 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 2krx h ALA 59 CO -0.20 0.40 0.21 0.37 0.00 0.00 0.00 179.25 180.03 2krx h GLN 60 N 0.75 0.90 -0.05 0.00 -0.00 -0.46 -2.43 115.11 113.83 2krx h GLN 60 Ca 0.17 -0.18 -0.05 0.00 -0.00 0.00 0.00 58.65 58.59 2krx h GLN 60 Cb 0.33 -0.14 -0.01 0.00 0.00 0.00 0.00 27.48 27.66 2krx h GLN 60 CO 0.00 0.79 -0.20 1.25 0.00 0.00 0.00 178.83 180.67 2krx h HIS 61 N 0.82 0.08 0.02 3.99 2.76 -0.56 0.17 115.15 122.44 2krx h HIS 61 Ca 0.19 -0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.35 2krx h HIS 61 Cb 0.24 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 29.18 2krx h HIS 61 CO 0.01 0.28 -0.01 -0.07 -1.30 0.00 0.00 177.93 176.84 2krx h LEU 62 N 0.07 -0.02 -0.45 0.26 3.38 -0.95 0.21 115.31 117.81 2krx h LEU 62 Ca 0.01 -0.04 0.02 0.00 0.09 0.00 0.00 57.88 57.96 2krx h LEU 62 Cb 0.40 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.13 2krx h LEU 62 CO 0.03 0.02 0.28 0.40 0.09 0.00 0.00 178.44 179.26 2krx h ILE 63 N -0.06 1.06 0.35 1.22 2.04 -1.02 -1.82 117.51 119.28 2krx h ILE 63 Ca -0.00 -0.19 -0.02 0.00 1.00 0.00 0.00 64.86 65.65 2krx h ILE 63 Cb 0.06 0.46 0.00 0.00 -0.74 0.00 0.00 36.82 36.60 2krx h ILE 63 CO 0.00 0.10 -0.17 -0.78 0.00 0.00 0.00 178.15 177.31 2krx h ASP 64 N 0.56 -0.40 -1.29 1.72 1.82 -0.49 -3.42 116.42 114.91 2krx h ASP 64 Ca 0.18 0.01 -0.44 0.00 -0.39 0.00 0.00 57.03 56.39 2krx h ASP 64 Cb -0.01 0.10 -0.30 0.00 0.68 0.00 0.00 39.33 39.81 2krx h ASP 64 CO -0.07 -0.23 -0.89 0.35 -1.61 0.00 0.00 179.24 176.79 2krx n THR 65 N -3.56 -0.45 -3.68 2.25 -2.24 0.72 -5.08 114.28 102.24 2krx n THR 65 Ca -0.06 -3.10 0.00 0.00 -2.27 0.00 0.00 64.05 58.62 2krx n THR 65 Cb 0.18 -0.72 0.00 0.00 -2.10 0.00 0.00 70.33 67.70 2krx n THR 65 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2krx n SER 66 N 1.52 0.00 0.00 3.42 7.64 -0.68 -4.77 113.62 120.75 2krx n SER 66 Ca 0.17 -0.98 0.00 0.00 1.01 0.00 0.00 58.87 59.07 2krx n SER 66 Cb 0.56 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.76 2krx n SER 66 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2krx s GLU 68 N 3.78 3.02 -0.09 0.00 1.03 -1.26 -4.90 118.70 120.28 2krx s GLU 68 Ca 0.00 -0.63 0.00 0.00 0.03 0.00 0.00 54.97 54.38 2krx s GLU 68 Cb 0.00 -2.61 0.02 0.00 -0.80 0.00 0.00 34.13 30.75 2krx s GLU 68 CO 0.00 -0.25 -0.07 -1.17 -1.33 0.00 0.00 175.26 172.45 2krx s LEU 69 N -4.50 1.19 0.02 1.83 2.96 -1.14 -5.07 118.68 113.97 2krx s LEU 69 Ca 0.49 -0.24 -0.26 0.00 -0.22 0.00 0.00 54.13 53.90 2krx s LEU 69 Cb -0.10 -0.71 -0.05 0.00 0.50 0.00 0.00 46.19 45.83 2krx s LEU 69 CO 0.37 -0.09 0.81 1.51 -1.32 0.00 0.00 176.35 177.62 2krx s ASP 70 N 1.44 7.22 -0.26 3.68 -4.77 -1.26 -1.42 116.67 121.29 2krx s ASP 70 Ca -0.01 1.46 0.11 0.00 -3.30 0.00 0.00 52.55 50.81 2krx s ASP 70 Cb -0.13 -2.48 0.51 0.00 -1.09 0.00 0.00 42.92 39.72 2krx s ASP 70 CO -0.04 -0.06 1.45 1.33 0.70 0.00 0.00 175.17 178.55 2krx n VAL 71 N 3.17 2.47 0.00 2.11 0.24 -0.94 -4.93 118.33 120.45 2krx n VAL 71 Ca -0.00 -2.47 0.00 0.00 -2.04 0.00 0.00 64.34 59.82 2krx n VAL 71 Cb 0.50 -0.30 0.00 0.00 -1.47 0.00 0.00 33.84 32.57 2krx n VAL 71 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2krx n GLY 72 N -0.97 -1.15 2.70 7.63 0.00 -1.25 -4.87 105.19 107.29 2krx n GLY 72 Ca 0.30 -1.61 -0.12 0.00 0.00 0.00 0.00 46.02 44.59 2krx n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2krx n ALA 73 N -1.06 -0.18 -0.96 4.61 0.00 -1.26 -1.00 120.51 120.65 2krx n ALA 73 Ca 0.00 0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.63 2krx n ALA 73 Cb 0.00 -1.75 0.00 0.00 0.00 0.00 0.00 19.45 17.70 2krx n ALA 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2krx n GLY 74 N 0.17 0.45 3.87 0.00 0.00 -1.26 -5.01 105.19 103.42 2krx n GLY 74 Ca -0.12 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 2krx n GLY 74 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2krx s LYS 75 N -0.49 3.42 -0.02 1.61 -2.85 -0.17 -5.06 119.74 116.17 2krx s LYS 75 Ca 0.00 -0.17 0.03 0.00 -1.00 0.00 0.00 55.97 54.83 2krx s LYS 75 Cb 0.00 -3.16 -0.03 0.00 -2.06 0.00 0.00 37.83 32.58 2krx s LYS 75 CO 0.00 0.76 -0.08 0.71 0.10 0.00 0.00 175.35 176.84 2krx s TYR 76 N -1.06 2.87 -0.28 1.78 1.51 -1.26 -2.22 117.35 118.69 2krx s TYR 76 Ca 0.17 -0.04 -0.02 0.00 -1.01 0.00 0.00 57.07 56.16 2krx s TYR 76 Cb -0.12 -1.63 0.04 0.00 -0.11 0.00 0.00 41.96 40.13 2krx s TYR 76 CO 0.06 0.34 -0.02 -1.17 -1.11 0.00 0.00 175.55 173.65 2krx s LEU 77 N -1.19 3.64 -0.08 -1.29 2.96 -0.51 -4.25 118.68 117.97 2krx s LEU 77 Ca 0.15 -1.08 0.04 0.00 -0.22 0.00 0.00 54.13 53.02 2krx s LEU 77 Cb -0.11 -1.71 -0.00 0.00 0.50 0.00 0.00 46.19 44.87 2krx s LEU 77 CO 0.05 -0.21 -0.21 -1.10 -1.32 0.00 0.00 176.35 173.56 2krx s GLN 78 N 1.30 2.50 -0.01 1.98 -0.21 -0.89 -2.87 119.66 121.45 2krx s GLN 78 Ca -0.03 -0.75 0.01 0.00 0.02 0.00 0.00 55.36 54.61 2krx s GLN 78 Cb -0.18 -1.99 0.00 0.00 1.00 0.00 0.00 33.01 31.84 2krx s GLN 78 CO -0.02 0.20 -0.04 1.67 -2.12 0.00 0.00 175.29 174.98 2krx s TRP 79 N 0.25 0.41 -0.00 0.91 -2.14 -1.26 0.28 118.94 117.39 2krx s TRP 79 Ca -0.13 -0.07 -0.02 0.00 2.66 0.00 0.00 56.10 58.54 2krx s TRP 79 Cb -0.16 -0.31 -0.01 0.00 -3.10 0.00 0.00 33.47 29.90 2krx s TRP 79 CO 0.06 -0.04 0.04 1.52 -2.66 0.00 0.00 176.95 175.87 2krx s TYR 80 N 0.15 0.09 0.16 1.66 1.13 -1.23 -5.01 117.35 114.28 2krx s TYR 80 Ca -0.01 -0.18 -0.30 0.00 -1.41 0.00 0.00 57.07 55.17 2krx s TYR 80 Cb -0.05 -0.08 -0.07 0.00 -1.10 0.00 0.00 41.96 40.67 2krx s TYR 80 CO -0.00 -0.15 0.97 0.00 -2.51 0.00 0.00 175.55 173.86 2krx s ALA 81 N -0.85 3.29 0.03 9.51 0.00 -1.26 -3.30 121.76 129.18 2krx s ALA 81 Ca -0.09 0.62 -0.26 0.00 0.00 0.00 0.00 51.96 52.22 2krx s ALA 81 Cb -0.06 -3.27 -0.05 0.00 0.00 0.00 0.00 23.12 19.75 2krx s ALA 81 CO -0.00 0.03 0.83 0.14 0.00 0.00 0.00 175.76 176.75 2krx s VAL 82 N -0.40 4.76 0.01 0.00 -7.23 -1.26 -5.01 120.40 111.28 2krx s VAL 82 Ca 0.45 1.75 0.05 0.00 -1.81 0.00 0.00 61.98 62.42 2krx s VAL 82 Cb -0.25 -4.17 -0.02 0.00 0.56 0.00 0.00 36.38 32.50 2krx s VAL 82 CO 0.31 0.30 -0.15 -0.13 -0.31 0.00 0.00 175.10 175.12 2krx s ARG 83 N 0.27 1.12 0.19 4.82 0.52 -1.26 -5.01 118.95 119.60 2krx s ARG 83 Ca 0.42 -0.64 -0.10 0.00 -0.52 0.00 0.00 55.73 54.89 2krx s ARG 83 Cb -0.21 -1.12 0.11 0.00 0.52 0.00 0.00 34.95 34.26 2krx s ARG 83 CO 0.24 0.29 1.75 -0.07 0.02 0.00 0.00 175.30 177.53 2krx h LEU 84 N 5.41 0.93 -8.49 2.53 3.38 -2.05 -3.40 115.31 113.62 2krx h LEU 84 Ca -0.37 -0.17 -0.68 0.00 0.09 0.00 0.00 57.88 56.75 2krx h LEU 84 Cb 1.17 -0.24 -0.31 0.00 0.09 0.00 0.00 40.66 41.37 2krx h LEU 84 CO 0.47 0.85 -0.86 -1.83 0.09 0.00 0.00 178.44 177.16 2krx s GLU 85 N -5.55 2.77 -0.60 1.13 -1.05 -1.26 -5.09 118.70 109.05 2krx s GLU 85 Ca -0.13 -0.86 -0.09 0.00 -0.15 0.00 0.00 54.97 53.75 2krx s GLU 85 Cb 0.14 -2.26 0.16 0.00 -0.44 0.00 0.00 34.13 31.72 2krx s GLU 85 CO 0.81 0.33 0.48 0.15 0.95 0.00 0.00 175.26 177.98 2krx s LYS 86 N -0.02 2.79 0.00 -4.83 1.02 -1.26 -4.86 119.74 112.58 2krx s LYS 86 Ca -0.07 -2.16 0.27 0.00 0.02 0.00 0.00 55.97 54.03 2krx s LYS 86 Cb -0.15 -4.00 0.91 0.00 -0.52 0.00 0.00 37.83 34.07 2krx s LYS 86 CO 0.05 -1.22 1.67 1.47 -0.92 0.00 0.00 175.35 176.40 2krx n LEU 87 N 4.28 0.80 0.29 3.17 -0.00 -1.26 -3.67 117.00 120.60 2krx n LEU 87 Ca 0.02 -0.15 0.15 0.00 -0.00 0.00 0.00 56.01 56.03 2krx n LEU 87 Cb 0.41 -0.15 0.89 0.00 -0.00 0.00 0.00 43.42 44.57 2krx n LEU 87 CO 0.38 0.15 1.09 -0.33 -0.00 0.00 0.00 177.39 178.68 2krx h GLU 88 N 0.92 0.00 -4.97 1.47 3.07 -2.04 -3.35 114.58 109.68 2krx h GLU 88 Ca 0.00 0.00 -0.61 0.00 -0.50 0.00 0.00 59.36 58.25 2krx h GLU 88 Cb 0.46 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.33 2krx h GLU 88 CO 0.00 0.03 2.26 1.58 -1.40 0.00 0.00 179.01 181.48 2krx n HIS 89 N -3.72 3.36 -0.70 4.33 -0.00 -1.24 -4.15 115.22 113.10 2krx n HIS 89 Ca -0.03 -2.38 0.00 0.00 0.46 0.00 0.00 57.72 55.78 2krx n HIS 89 Cb 0.12 -2.42 0.00 0.00 -0.12 0.00 0.00 29.99 27.58 2krx n HIS 89 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 2krx n HIS 90 N 8.79 0.00 -4.23 1.57 1.44 -1.26 -5.07 115.22 116.47 2krx n HIS 90 Ca 0.49 -0.21 -0.23 0.00 -2.01 0.00 0.00 57.72 55.76 2krx n HIS 90 Cb 0.43 -0.03 -0.07 0.00 0.12 0.00 0.00 29.99 30.44 2krx n HIS 90 CO 0.00 0.00 0.00 -3.38 -2.81 0.00 0.00 176.34 170.15 2krx s HIS 91 N -0.46 2.68 -0.03 -1.40 -3.43 -1.26 -5.11 115.29 106.28 2krx s HIS 91 Ca 0.01 -0.31 -0.19 0.00 -0.80 0.00 0.00 55.06 53.77 2krx s HIS 91 Cb 0.01 -1.41 -0.05 0.00 -1.43 0.00 0.00 32.58 29.70 2krx s HIS 91 CO 0.00 0.49 0.53 -1.01 -2.00 0.00 0.00 174.74 172.75 2krx s HIS 92 N -2.39 3.65 -0.25 0.38 3.76 -1.26 -5.05 115.29 114.13 2krx s HIS 92 Ca 0.34 1.08 0.01 0.00 -0.15 0.00 0.00 55.06 56.34 2krx s HIS 92 Cb -0.04 -2.53 0.07 0.00 1.11 0.00 0.00 32.58 31.19 2krx s HIS 92 CO 0.21 0.37 -0.02 -1.58 -0.85 0.00 0.00 174.74 172.87 2krx s HIS 93 N -0.18 2.42 -0.15 1.40 5.04 -1.26 -5.26 115.29 117.30 2krx s HIS 93 Ca 0.28 -1.87 0.01 0.00 -1.54 0.00 0.00 55.06 51.95 2krx s HIS 93 Cb -0.17 -1.73 0.01 0.00 0.04 0.00 0.00 32.58 30.72 2krx s HIS 93 CO 0.15 -0.80 0.54 0.72 -2.34 0.00 0.00 174.74 173.00