#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx n PRO 2 N 0.00 0.36 -3.84 0.03 -0.05 -1.26 -4.82 135.00 125.42 2krx n PRO 2 Ca 0.00 -0.20 -0.25 0.00 -0.05 0.00 0.00 63.50 62.99 2krx n PRO 2 Cb 0.00 -1.50 -0.17 0.00 -0.05 0.00 0.00 33.50 31.78 2krx n PRO 2 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 175.50 175.79 2krx s ASP 3 N -2.78 2.06 1.11 3.54 2.15 -1.26 -5.14 116.67 116.35 2krx s ASP 3 Ca 0.17 -0.28 -0.15 0.00 0.43 0.00 0.00 52.55 52.72 2krx s ASP 3 Cb 0.18 -0.68 0.21 0.00 -0.30 0.00 0.00 42.92 42.33 2krx s ASP 3 CO 0.61 -0.16 0.92 -0.81 -0.17 0.00 0.00 175.17 175.56 2krx n PRO 4 N 5.02 -1.94 -1.97 4.34 -0.04 -1.26 -5.08 135.00 134.07 2krx n PRO 4 Ca -0.10 -1.45 -0.28 0.00 -0.04 0.00 0.00 63.50 61.64 2krx n PRO 4 Cb 0.50 -1.17 0.19 0.00 -0.04 0.00 0.00 33.50 32.97 2krx n PRO 4 CO 0.00 0.00 0.00 1.47 -0.04 0.00 0.00 175.50 176.93 2krx n LEU 5 N 0.00 0.00 -1.69 1.53 -0.00 -1.26 -4.93 117.00 110.66 2krx n LEU 5 Ca 0.12 -1.54 -0.06 0.00 -0.00 0.00 0.00 56.01 54.53 2krx n LEU 5 Cb 0.45 -0.94 -0.01 0.00 -0.00 0.00 0.00 43.42 42.92 2krx n LEU 5 CO 0.32 -1.35 1.14 1.15 -0.00 0.00 0.00 177.39 178.64 2krx n MET 6 N -3.60 1.36 -2.31 1.47 0.00 -1.26 -4.80 117.12 107.97 2krx n MET 6 Ca 0.16 -0.58 -0.01 0.00 0.00 0.00 0.00 57.70 57.28 2krx n MET 6 Cb 0.57 -1.30 -0.01 0.00 0.00 0.00 0.00 33.22 32.48 2krx n MET 6 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 175.97 176.95 2krx n TYR 7 N 1.31 -2.86 -2.65 3.17 9.36 -1.26 -5.02 117.16 119.21 2krx n TYR 7 Ca 0.14 1.38 -0.01 0.00 3.32 0.00 0.00 57.90 62.73 2krx n TYR 7 Cb 0.57 -3.22 0.06 0.00 -0.63 0.00 0.00 39.34 36.11 2krx n TYR 7 CO 0.00 0.00 0.00 1.04 0.22 0.00 0.00 176.86 178.12 2krx n GLN 8 N 0.67 1.19 -1.70 2.98 6.02 -1.26 -5.12 117.38 120.16 2krx n GLN 8 Ca -0.08 -2.29 -0.43 0.00 -0.01 0.00 0.00 57.00 54.19 2krx n GLN 8 Cb 0.12 -0.50 -0.03 0.00 1.02 0.00 0.00 30.24 30.85 2krx n GLN 8 CO 0.00 0.00 0.00 1.04 -1.01 0.00 0.00 177.06 177.09 2krx n GLN 9 N -0.70 2.71 -1.60 -1.09 6.02 -1.26 -4.96 117.38 116.51 2krx n GLN 9 Ca -0.05 0.98 -0.33 0.00 -0.01 0.00 0.00 57.00 57.59 2krx n GLN 9 Cb 0.86 -2.85 0.07 0.00 1.02 0.00 0.00 30.24 29.34 2krx n GLN 9 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 2krx s ASP 10 N 2.05 4.74 -0.22 1.08 1.11 -1.26 -4.75 116.67 119.43 2krx s ASP 10 Ca 0.80 2.09 -0.06 0.00 0.18 0.00 0.00 52.55 55.55 2krx s ASP 10 Cb -0.52 -2.56 -0.03 0.00 1.07 0.00 0.00 42.92 40.89 2krx s ASP 10 CO 0.36 -1.88 0.04 0.20 1.18 0.00 0.00 175.17 175.07 2krx s ASN 11 N -2.49 5.06 -0.10 0.27 -0.87 -1.26 -1.96 114.94 113.59 2krx s ASN 11 Ca 0.68 -0.16 0.01 0.00 -1.57 0.00 0.00 52.86 51.82 2krx s ASN 11 Cb -0.23 -1.88 -0.02 0.00 -0.02 0.00 0.00 41.25 39.10 2krx s ASN 11 CO 0.44 0.04 -0.12 -0.36 -2.57 0.00 0.00 177.10 174.53 2krx s PHE 12 N 1.14 2.80 -0.51 2.20 0.40 0.11 -1.20 117.98 122.92 2krx s PHE 12 Ca 0.03 -0.41 -0.23 0.00 -0.60 0.00 0.00 56.93 55.73 2krx s PHE 12 Cb -0.14 -1.77 0.04 0.00 0.51 0.00 0.00 43.02 41.66 2krx s PHE 12 CO 0.02 -0.03 0.82 0.08 0.70 0.00 0.00 175.22 176.82 2krx s VAL 13 N -0.10 4.58 -0.34 -0.44 1.01 0.23 -0.97 120.40 124.38 2krx s VAL 13 Ca -0.01 0.18 -0.19 0.00 0.00 0.00 0.00 61.98 61.96 2krx s VAL 13 Cb -0.14 -4.41 -0.00 0.00 0.00 0.00 0.00 36.38 31.83 2krx s VAL 13 CO 0.03 -0.91 0.56 -0.69 0.00 0.00 0.00 175.10 174.10 2krx s VAL 14 N 3.45 4.97 -0.53 2.92 1.01 -1.26 -2.75 120.40 128.21 2krx s VAL 14 Ca 0.27 0.50 -0.21 0.00 0.00 0.00 0.00 61.98 62.54 2krx s VAL 14 Cb -0.14 -3.99 0.05 0.00 0.00 0.00 0.00 36.38 32.30 2krx s VAL 14 CO 0.19 -0.22 0.76 -0.76 0.00 0.00 0.00 175.10 175.06 2krx s LEU 15 N 2.51 4.63 0.24 3.92 1.43 -0.81 -4.81 118.68 125.78 2krx s LEU 15 Ca 0.21 -0.71 0.08 0.00 -1.03 0.00 0.00 54.13 52.68 2krx s LEU 15 Cb -0.15 -2.59 -0.04 0.00 0.03 0.00 0.00 46.19 43.44 2krx s LEU 15 CO 0.13 -1.04 0.10 -0.70 0.23 0.00 0.00 176.35 175.08 2krx s GLU 16 N 3.17 2.66 0.02 1.70 2.12 -1.26 -3.89 118.70 123.22 2krx s GLU 16 Ca 0.21 -1.16 0.26 0.00 0.36 0.00 0.00 54.97 54.64 2krx s GLU 16 Cb -0.17 -2.42 0.64 0.00 0.26 0.00 0.00 34.13 32.44 2krx s GLU 16 CO 0.15 0.40 1.51 2.41 -0.54 0.00 0.00 175.26 179.19 2krx n THR 17 N -0.87 0.06 0.00 -1.70 -1.04 -1.26 -4.47 114.28 104.99 2krx n THR 17 Ca -0.08 -0.04 0.00 0.00 -2.04 0.00 0.00 64.05 61.89 2krx n THR 17 Cb 0.58 0.03 0.00 0.00 -1.82 0.00 0.00 70.33 69.12 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 -1.59 0.00 -4.13 8.00 3.02 -1.26 -5.00 115.26 114.30 2krx n ASN 18 Ca 0.06 0.42 -0.13 0.00 -0.03 0.00 0.00 54.58 54.89 2krx n ASN 18 Cb 0.35 -0.45 -0.11 0.00 -0.61 0.00 0.00 39.78 38.96 2krx n ASN 18 CO 0.00 0.00 0.00 -1.10 -2.62 0.00 0.00 177.26 173.54 2krx s GLN 19 N -0.90 0.71 0.13 3.52 -1.52 -1.26 -5.12 119.66 115.22 2krx s GLN 19 Ca 0.00 -1.04 -0.31 0.00 -1.95 0.00 0.00 55.36 52.06 2krx s GLN 19 Cb 0.00 -0.34 -0.10 0.00 -0.22 0.00 0.00 33.01 32.36 2krx s GLN 19 CO 0.00 0.04 1.65 -2.14 -0.25 0.00 0.00 175.29 174.59 2krx s PRO 20 N -2.57 4.19 0.24 2.91 0.02 -1.26 -4.71 135.00 133.82 2krx s PRO 20 Ca 0.01 2.41 0.02 0.00 0.02 0.00 0.00 61.00 63.45 2krx s PRO 20 Cb -0.04 -3.35 -0.05 0.00 0.02 0.00 0.00 34.50 31.08 2krx s PRO 20 CO -0.01 -0.70 0.06 -1.83 -0.33 0.00 0.00 177.00 174.19 2krx s GLU 21 N 1.86 1.36 0.47 5.54 -1.05 -1.26 -5.15 118.70 120.48 2krx s GLU 21 Ca 0.73 -1.72 0.08 0.00 -0.15 0.00 0.00 54.97 53.92 2krx s GLU 21 Cb -0.43 -0.37 0.03 0.00 -0.44 0.00 0.00 34.13 32.92 2krx s GLU 21 CO 0.32 -0.22 0.61 -0.65 0.95 0.00 0.00 175.26 176.27 2krx s GLN 22 N -3.97 2.61 0.17 -4.83 1.11 -1.26 -4.92 119.66 108.56 2krx s GLN 22 Ca 0.34 -1.43 -0.31 0.00 0.01 0.00 0.00 55.36 53.96 2krx s GLN 22 Cb 0.07 -2.66 -0.10 0.00 -1.01 0.00 0.00 33.01 29.32 2krx s GLN 22 CO 0.11 -0.47 1.54 -0.59 0.01 0.00 0.00 175.29 175.89 2krx s PHE 23 N -2.48 3.07 0.34 0.91 -0.71 -1.26 -4.59 117.98 113.26 2krx s PHE 23 Ca 0.56 0.70 0.09 0.00 -1.04 0.00 0.00 56.93 57.24 2krx s PHE 23 Cb -0.08 -3.89 -0.05 0.00 -1.21 0.00 0.00 43.02 37.79 2krx s PHE 23 CO 0.34 -3.24 0.05 -0.48 -1.34 0.00 0.00 175.22 170.54 2krx s LEU 24 N 0.95 3.04 0.77 -1.99 2.34 -0.14 -4.82 118.68 118.83 2krx s LEU 24 Ca 0.68 -0.96 -0.09 0.00 0.06 0.00 0.00 54.13 53.82 2krx s LEU 24 Cb -0.43 -1.42 0.08 0.00 -0.56 0.00 0.00 46.19 43.86 2krx s LEU 24 CO 0.33 -0.27 1.11 0.42 -1.06 0.00 0.00 176.35 176.87 2krx s THR 25 N -2.51 2.13 0.26 5.48 -4.23 -1.26 0.09 115.64 115.60 2krx s THR 25 Ca 0.36 -0.13 -0.01 0.00 -1.18 0.00 0.00 61.69 60.72 2krx s THR 25 Cb -0.00 -2.99 0.24 0.00 1.34 0.00 0.00 72.50 71.09 2krx s THR 25 CO 0.20 0.00 1.76 0.74 -0.54 0.00 0.00 174.62 176.78 2krx h THR 26 N -0.86 0.72 -0.41 3.99 2.02 -1.69 -0.45 112.91 116.22 2krx h THR 26 Ca -0.45 -0.21 -0.04 0.00 0.77 0.00 0.00 66.41 66.48 2krx h THR 26 Cb 1.32 0.06 -0.02 0.00 -1.74 0.00 0.00 68.15 67.77 2krx h THR 26 CO 0.62 0.11 0.11 0.40 0.37 0.00 0.00 175.52 177.12 2krx h ILE 27 N 0.60 1.23 -0.49 3.11 1.08 -1.93 -0.66 117.51 120.45 2krx h ILE 27 Ca 0.46 -0.77 -0.10 0.00 -0.39 0.00 0.00 64.86 64.06 2krx h ILE 27 Cb 0.66 0.95 -0.02 0.00 -3.07 0.00 0.00 36.82 35.34 2krx h ILE 27 CO -0.37 0.27 -0.08 -0.33 -0.69 0.00 0.00 178.15 176.95 2krx h GLU 28 N 0.53 0.88 -0.68 2.37 4.39 -1.74 -2.00 114.58 118.32 2krx h GLU 28 Ca 0.13 -0.29 -0.03 0.00 0.34 0.00 0.00 59.36 59.51 2krx h GLU 28 Cb 0.30 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 28.85 2krx h GLU 28 CO 0.00 0.93 0.30 1.25 -1.16 0.00 0.00 179.01 180.33 2krx h LEU 29 N 0.80 0.92 -0.26 1.33 5.85 -0.90 -1.90 115.31 121.14 2krx h LEU 29 Ca 0.14 -0.15 0.06 0.00 0.84 0.00 0.00 57.88 58.76 2krx h LEU 29 Cb 0.59 -0.24 -0.06 0.00 0.37 0.00 0.00 40.66 41.33 2krx h LEU 29 CO 0.04 0.82 -0.10 -0.07 -0.34 0.00 0.00 178.44 178.78 2krx h LEU 30 N 0.96 -0.36 -0.85 2.25 3.38 -0.59 -0.11 115.31 119.99 2krx h LEU 30 Ca 0.23 0.09 -0.05 0.00 0.09 0.00 0.00 57.88 58.25 2krx h LEU 30 Cb 0.17 0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.09 2krx h LEU 30 CO -0.02 -0.13 0.28 -0.33 0.09 0.00 0.00 178.44 178.32 2krx h GLU 31 N -0.06 1.13 -0.08 1.13 4.39 -1.07 0.39 114.58 120.40 2krx h GLU 31 Ca 0.14 -0.21 -0.00 0.00 0.34 0.00 0.00 59.36 59.62 2krx h GLU 31 Cb 0.26 -0.18 -0.00 0.00 -0.10 0.00 0.00 28.75 28.73 2krx h GLU 31 CO -0.30 0.93 0.03 0.87 -1.16 0.00 0.00 179.01 179.37 2krx h LYS 32 N 1.09 0.12 -0.21 2.33 1.57 -0.99 -0.96 116.57 119.52 2krx h LYS 32 Ca 0.25 -0.02 -0.00 0.00 -1.87 0.00 0.00 60.65 59.00 2krx h LYS 32 Cb 0.24 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.52 2krx h LYS 32 CO -0.02 0.24 0.12 -0.07 -0.57 0.00 0.00 179.45 179.16 2krx h LEU 33 N -0.02 0.26 -0.77 2.94 3.38 -0.58 -2.51 115.31 118.02 2krx h LEU 33 Ca 0.03 -0.07 0.01 0.00 0.09 0.00 0.00 57.88 57.94 2krx h LEU 33 Cb 0.17 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 40.81 2krx h LEU 33 CO -0.00 0.26 0.51 0.11 0.09 0.00 0.00 178.44 179.40 2krx h LYS 34 N 0.25 1.00 0.10 1.13 1.57 -0.19 0.26 116.57 120.68 2krx h LYS 34 Ca 0.08 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 2krx h LYS 34 Cb 0.05 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 32.14 2krx h LYS 34 CO -0.01 0.66 -0.05 0.78 -0.57 0.00 0.00 179.45 180.26 2krx h GLY 35 N 1.03 -0.14 1.51 3.86 0.00 -1.02 0.12 103.07 108.42 2krx h GLY 35 Ca 0.29 0.05 -0.12 0.00 0.00 0.00 0.00 47.33 47.55 2krx h GLY 35 CO -0.07 -0.05 -0.32 0.83 0.00 0.00 0.00 176.54 176.92 2krx h GLU 36 N -0.22 0.56 -0.53 4.80 4.39 -1.28 -2.73 114.58 119.57 2krx h GLU 36 Ca -0.01 -0.25 -0.11 0.00 0.34 0.00 0.00 59.36 59.33 2krx h GLU 36 Cb 0.18 -0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 28.80 2krx h GLU 36 CO 0.02 0.81 -0.11 1.25 -1.16 0.00 0.00 179.01 179.83 2krx h LEU 37 N 0.48 0.99 -0.81 1.33 5.85 -0.29 -1.67 115.31 121.18 2krx h LEU 37 Ca 0.06 -0.32 -0.11 0.00 0.84 0.00 0.00 57.88 58.34 2krx h LEU 37 Cb 0.80 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.54 2krx h LEU 37 CO 0.06 1.10 -0.53 1.05 -0.34 0.00 0.00 178.44 179.79 2krx h GLU 38 N 0.88 0.00 -0.10 1.25 4.11 -0.88 -2.09 114.58 117.76 2krx h GLU 38 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.57 2krx h GLU 38 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 2krx h GLU 38 CO 0.05 0.53 0.00 0.36 0.07 0.00 0.00 179.01 180.02 2krx n LYS 39 N -3.70 1.57 -3.55 1.06 2.85 -1.04 -4.81 118.16 110.56 2krx n LYS 39 Ca -0.01 -0.85 -0.35 0.00 -1.05 0.00 0.00 58.31 56.05 2krx n LYS 39 Cb 0.58 -1.41 -0.06 0.00 -0.65 0.00 0.00 35.03 33.50 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 -1.88 5.07 0.55 0.58 1.09 -0.65 -5.07 121.20 120.89 2krx s ILE 40 Ca 0.34 0.54 -0.21 0.00 -1.10 0.00 0.00 60.65 60.22 2krx s ILE 40 Cb 0.18 -3.66 -0.05 0.00 -1.06 0.00 0.00 42.46 37.87 2krx s ILE 40 CO 0.28 0.33 1.27 -0.55 -0.10 0.00 0.00 174.94 176.17 2krx s SER 41 N -1.65 5.39 0.53 3.58 0.15 -1.26 -4.89 113.70 115.54 2krx s SER 41 Ca 0.32 2.56 0.31 0.00 0.70 0.00 0.00 55.95 59.84 2krx s SER 41 Cb -0.14 -2.62 1.34 0.00 -1.71 0.00 0.00 66.02 62.89 2krx s SER 41 CO 0.17 -1.47 1.98 -0.26 1.20 0.00 0.00 173.24 174.87 2krx h PHE 42 N 1.37 0.00 -0.01 3.44 -1.00 -1.93 -0.07 116.94 118.74 2krx h PHE 42 Ca -0.50 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.28 2krx h PHE 42 Cb 1.29 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.85 2krx h PHE 42 CO 0.47 0.08 -0.48 -1.13 -1.61 0.00 0.00 178.31 175.64 2krx n SER 43 N -3.25 1.43 0.03 2.17 3.41 -1.26 -4.12 113.62 112.03 2krx n SER 43 Ca -0.00 -1.13 0.01 0.00 -0.26 0.00 0.00 58.87 57.49 2krx n SER 43 Cb 0.31 0.42 -0.08 0.00 -0.26 0.00 0.00 64.21 64.60 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 -0.56 0.75 -4.87 4.04 2.03 -0.09 -4.89 116.55 112.95 2krx n ASP 44 Ca 0.09 0.32 -0.31 0.00 0.52 0.00 0.00 54.79 55.41 2krx n ASP 44 Cb 0.40 0.36 -0.05 0.00 -0.72 0.00 0.00 41.12 41.11 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 -5.63 4.06 0.80 -2.67 0.05 -0.85 -4.96 118.68 109.48 2krx s LEU 45 Ca -0.03 1.04 -0.14 0.00 0.05 0.00 0.00 54.13 55.04 2krx s LEU 45 Cb 0.09 -3.84 0.03 0.00 -2.05 0.00 0.00 46.19 40.42 2krx s LEU 45 CO 0.82 -0.18 0.84 -2.65 -0.55 0.00 0.00 176.35 174.62 2krx n PRO 46 N -0.50 0.17 0.24 1.48 -0.02 -1.26 -4.80 135.00 130.31 2krx n PRO 46 Ca 0.01 0.12 0.08 0.00 -2.02 0.00 0.00 63.50 61.69 2krx n PRO 46 Cb 0.53 -2.13 0.62 0.00 -0.02 0.00 0.00 33.50 32.50 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 -0.79 0.03 -0.66 2.45 5.85 -1.97 -1.05 115.31 119.18 2krx h LEU 47 Ca -0.46 -0.00 0.11 0.00 0.84 0.00 0.00 57.88 58.38 2krx h LEU 47 Cb 1.31 -0.01 -0.08 0.00 0.37 0.00 0.00 40.66 42.25 2krx h LEU 47 CO 0.43 0.03 0.23 -0.33 -0.34 0.00 0.00 178.44 178.46 2krx h GLU 48 N 0.04 0.38 0.00 1.25 4.39 -2.00 -0.36 114.58 118.27 2krx h GLU 48 Ca 0.01 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.69 2krx h GLU 48 Cb 0.00 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.57 2krx h GLU 48 CO -0.00 0.25 -0.06 1.28 -1.16 0.00 0.00 179.01 179.32 2krx n LEU 49 N -5.02 0.69 0.09 1.33 4.77 -0.42 -2.39 117.00 116.05 2krx n LEU 49 Ca 0.11 0.53 -0.03 0.00 -0.03 0.00 0.00 56.01 56.59 2krx n LEU 49 Cb 0.33 -0.33 -0.05 0.00 -2.33 0.00 0.00 43.42 41.03 2krx n LEU 49 CO 0.20 -0.14 0.25 1.56 -1.33 0.00 0.00 177.39 177.93 2krx h GLN 50 N 0.00 0.00 0.09 3.23 4.20 -0.81 -3.27 115.11 118.56 2krx h GLN 50 Ca 0.00 0.00 -0.26 0.00 0.06 0.00 0.00 58.65 58.45 2krx h GLN 50 Cb 0.70 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.49 2krx h GLN 50 CO 0.00 0.73 -1.15 0.87 -0.67 0.00 0.00 178.83 178.61 2krx h LYS 51 N 0.00 0.35 -6.50 1.46 1.79 -0.82 -3.43 116.57 109.43 2krx h LYS 51 Ca -0.02 -0.50 -0.57 0.00 -2.18 0.00 0.00 60.65 57.38 2krx h LYS 51 Cb 1.60 0.17 -0.06 0.00 -1.58 0.00 0.00 32.23 32.36 2krx h LYS 51 CO 0.10 1.20 0.95 -0.51 -1.08 0.00 0.00 179.45 180.11 2krx s LEU 52 N -7.42 3.75 0.20 2.94 1.43 -1.00 -4.90 118.68 113.67 2krx s LEU 52 Ca -0.05 0.86 -0.11 0.00 -1.03 0.00 0.00 54.13 53.79 2krx s LEU 52 Cb 0.07 -3.54 0.14 0.00 0.03 0.00 0.00 46.19 42.89 2krx s LEU 52 CO 0.88 -1.17 1.86 -0.78 0.23 0.00 0.00 176.35 177.38 2krx h ASP 53 N 9.32 0.76 -3.47 2.29 1.82 -1.84 -3.43 116.42 121.88 2krx h ASP 53 Ca -0.24 -0.02 -0.60 0.00 -0.39 0.00 0.00 57.03 55.78 2krx h ASP 53 Cb 1.08 -0.18 -0.12 0.00 0.68 0.00 0.00 39.33 40.79 2krx h ASP 53 CO 1.08 0.55 -0.30 -0.44 -1.61 0.00 0.00 179.24 178.51 2krx s SER 54 N -5.79 6.36 0.20 2.28 0.01 -1.26 -4.99 113.70 110.50 2krx s SER 54 Ca -0.13 0.41 -0.11 0.00 1.31 0.00 0.00 55.95 57.43 2krx s SER 54 Cb 0.14 -2.19 0.25 0.00 0.21 0.00 0.00 66.02 64.43 2krx s SER 54 CO 0.77 -0.01 1.70 0.25 0.41 0.00 0.00 173.24 176.36 2krx h LEU 55 N 7.42 -0.04 -1.44 2.44 5.85 -1.96 -0.90 115.31 126.68 2krx h LEU 55 Ca -0.38 0.11 0.16 0.00 0.84 0.00 0.00 57.88 58.62 2krx h LEU 55 Cb 1.16 0.16 -0.06 0.00 0.37 0.00 0.00 40.66 42.29 2krx h LEU 55 CO 0.71 -0.00 0.56 1.55 -0.34 0.00 0.00 178.44 180.92 2krx h PRO 56 N 0.23 0.51 -0.08 5.25 0.13 -1.97 -1.22 132.00 134.85 2krx h PRO 56 Ca 0.29 -0.03 -0.20 0.00 -0.87 0.00 0.00 66.00 65.19 2krx h PRO 56 Cb 0.42 -0.11 -0.00 0.00 0.13 0.00 0.00 31.00 31.44 2krx h PRO 56 CO -0.39 0.33 -0.77 0.00 -0.23 0.00 0.00 178.00 176.95 2krx h ALA 57 N 1.62 0.51 0.35 -0.56 0.00 -1.60 -2.10 119.26 117.47 2krx h ALA 57 Ca 0.43 -0.62 -0.01 0.00 0.00 0.00 0.00 54.91 54.71 2krx h ALA 57 Cb 0.89 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 2krx h ALA 57 CO -0.17 0.75 -0.25 1.96 0.00 0.00 0.00 179.25 181.54 2krx h GLN 58 N 0.33 -0.58 0.00 0.00 4.20 -0.35 -0.05 115.11 118.66 2krx h GLN 58 Ca -0.04 0.04 -0.06 0.00 0.06 0.00 0.00 58.65 58.65 2krx h GLN 58 Cb 1.36 0.13 -0.01 0.00 0.30 0.00 0.00 27.48 29.26 2krx h GLN 58 CO 0.14 -0.38 -0.29 0.00 -0.67 0.00 0.00 178.83 177.63 2krx h ALA 59 N -0.01 1.41 -0.46 3.87 0.00 -1.49 -2.28 119.26 120.30 2krx h ALA 59 Ca -0.03 -0.26 -0.13 0.00 0.00 0.00 0.00 54.91 54.49 2krx h ALA 59 Cb 0.51 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2krx h ALA 59 CO 0.01 0.36 -0.21 0.37 0.00 0.00 0.00 179.25 179.77 2krx h GLN 60 N 0.00 0.96 0.00 0.00 5.75 -0.93 -2.57 115.11 118.31 2krx h GLN 60 Ca -0.00 -0.42 -0.06 0.00 -0.15 0.00 0.00 58.65 58.02 2krx h GLN 60 Cb 0.55 -0.03 -0.01 0.00 1.07 0.00 0.00 27.48 29.06 2krx h GLN 60 CO 0.04 1.08 -0.30 1.25 -2.65 0.00 0.00 178.83 178.25 2krx h HIS 61 N 0.80 0.00 0.36 3.99 2.76 -0.59 0.36 115.15 122.83 2krx h HIS 61 Ca 0.10 0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.26 2krx h HIS 61 Cb 0.79 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.75 2krx h HIS 61 CO 0.05 0.30 -0.17 -0.07 -1.30 0.00 0.00 177.93 176.74 2krx h LEU 62 N 0.00 -0.41 -1.26 0.26 3.38 -1.04 -1.46 115.31 114.78 2krx h LEU 62 Ca -0.00 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 2krx h LEU 62 Cb 0.66 0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.50 2krx h LEU 62 CO 0.04 -0.29 -0.06 0.40 0.09 0.00 0.00 178.44 178.62 2krx h ILE 63 N -0.49 1.20 -0.41 1.22 2.04 -1.21 0.39 117.51 120.24 2krx h ILE 63 Ca -0.05 -0.82 0.06 0.00 1.00 0.00 0.00 64.86 65.04 2krx h ILE 63 Cb 0.37 1.07 -0.05 0.00 -0.74 0.00 0.00 36.82 37.47 2krx h ILE 63 CO 0.08 0.27 0.12 -0.78 0.00 0.00 0.00 178.15 177.84 2krx h ASP 64 N 0.41 0.10 0.00 1.72 3.58 -0.59 -3.40 116.42 118.24 2krx h ASP 64 Ca 0.08 0.06 0.00 0.00 0.42 0.00 0.00 57.03 57.59 2krx h ASP 64 Cb 0.37 0.06 0.00 0.00 1.72 0.00 0.00 39.33 41.48 2krx h ASP 64 CO 0.02 0.09 0.00 0.35 -2.88 0.00 0.00 179.24 176.82 2krx n THR 65 N -5.05 0.00 0.00 2.25 -2.24 -0.58 -5.07 114.28 103.59 2krx n THR 65 Ca 0.03 0.11 0.00 0.00 -2.27 0.00 0.00 64.05 61.92 2krx n THR 65 Cb 0.17 -1.00 0.00 0.00 -2.10 0.00 0.00 70.33 67.40 2krx n THR 65 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 2krx n SER 66 N -1.73 0.00 -3.62 3.42 3.41 0.14 -5.05 113.62 110.18 2krx n SER 66 Ca 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.53 2krx n SER 66 Cb 0.00 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 63.89 2krx n SER 66 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2krx s GLU 68 N -0.34 3.39 -0.11 0.00 2.12 -1.26 -4.89 118.70 117.60 2krx s GLU 68 Ca 0.03 -0.68 0.01 0.00 0.36 0.00 0.00 54.97 54.69 2krx s GLU 68 Cb -0.03 -3.52 0.02 0.00 0.26 0.00 0.00 34.13 30.86 2krx s GLU 68 CO -0.06 -0.38 -0.14 -1.17 -0.54 0.00 0.00 175.26 172.97 2krx s LEU 69 N 1.61 1.68 -0.25 2.70 2.96 -1.26 -5.09 118.68 121.03 2krx s LEU 69 Ca 0.05 -0.43 -0.24 0.00 -0.22 0.00 0.00 54.13 53.29 2krx s LEU 69 Cb -0.17 -1.08 -0.01 0.00 0.50 0.00 0.00 46.19 45.43 2krx s LEU 69 CO 0.06 -0.01 0.79 -0.62 -1.32 0.00 0.00 176.35 175.26 2krx s ASP 70 N 1.11 6.77 -0.02 3.68 2.15 -1.26 -3.39 116.67 125.72 2krx s ASP 70 Ca -0.04 0.94 0.16 0.00 0.43 0.00 0.00 52.55 54.04 2krx s ASP 70 Cb -0.14 -2.42 0.48 0.00 -0.30 0.00 0.00 42.92 40.54 2krx s ASP 70 CO -0.03 -0.51 1.40 1.33 -0.17 0.00 0.00 175.17 177.19 2krx n VAL 71 N 5.28 1.11 -4.67 1.11 0.24 -1.25 -5.02 118.33 115.13 2krx n VAL 71 Ca 0.04 -1.05 0.00 0.00 -2.04 0.00 0.00 64.34 61.29 2krx n VAL 71 Cb 0.48 0.44 0.00 0.00 -1.47 0.00 0.00 33.84 33.29 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 0.96 -0.84 2.61 7.63 0.00 -1.24 -4.88 105.19 109.42 2krx n GLY 72 Ca 0.18 -1.09 -0.13 0.00 0.00 0.00 0.00 46.02 44.98 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 0.64 -0.20 -1.81 4.61 0.00 -1.26 -1.49 120.51 121.00 2krx n ALA 73 Ca 0.00 0.21 -0.10 0.00 0.00 0.00 0.00 53.44 53.55 2krx n ALA 73 Cb 0.00 -1.68 -0.02 0.00 0.00 0.00 0.00 19.45 17.75 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 -0.47 0.45 3.17 0.00 0.00 -1.26 -5.02 105.19 102.06 2krx n GLY 74 Ca -0.13 -0.52 -0.17 0.00 0.00 0.00 0.00 46.02 45.20 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 -3.80 0.83 0.25 1.61 -2.85 -0.56 -4.90 119.74 110.32 2krx s LYS 75 Ca 0.00 -1.02 0.09 0.00 -1.00 0.00 0.00 55.97 54.04 2krx s LYS 75 Cb 0.00 -0.72 -0.04 0.00 -2.06 0.00 0.00 37.83 35.01 2krx s LYS 75 CO 0.00 0.15 0.06 0.71 0.10 0.00 0.00 175.35 176.37 2krx s TYR 76 N -1.65 2.84 -0.18 1.78 2.02 -1.26 -3.66 117.35 117.23 2krx s TYR 76 Ca 0.00 -0.18 -0.02 0.00 -0.37 0.00 0.00 57.07 56.50 2krx s TYR 76 Cb -0.08 -1.27 0.05 0.00 -0.40 0.00 0.00 41.96 40.26 2krx s TYR 76 CO 0.02 0.58 0.01 -1.17 -1.57 0.00 0.00 175.55 173.42 2krx s LEU 77 N -3.67 1.31 0.03 -1.29 2.96 -1.22 -4.09 118.68 112.71 2krx s LEU 77 Ca 0.32 -0.73 0.01 0.00 -0.22 0.00 0.00 54.13 53.50 2krx s LEU 77 Cb -0.07 -0.68 -0.02 0.00 0.50 0.00 0.00 46.19 45.91 2krx s LEU 77 CO 0.21 -0.26 -0.05 0.00 -1.32 0.00 0.00 176.35 174.93 2krx s GLN 78 N 1.79 0.40 -0.02 1.98 -2.07 -1.25 -4.10 119.66 116.39 2krx s GLN 78 Ca -0.00 -0.64 0.04 0.00 -1.82 0.00 0.00 55.36 52.94 2krx s GLN 78 Cb -0.16 -0.11 -0.01 0.00 -1.09 0.00 0.00 33.01 31.64 2krx s GLN 78 CO -0.07 0.01 -0.13 1.67 -1.32 0.00 0.00 175.29 175.45 2krx s TRP 79 N -1.30 1.19 -0.01 9.60 -2.14 -1.26 -1.93 118.94 123.09 2krx s TRP 79 Ca -0.12 -0.26 0.01 0.00 2.66 0.00 0.00 56.10 58.39 2krx s TRP 79 Cb -0.09 -0.79 0.00 0.00 -3.10 0.00 0.00 33.47 29.49 2krx s TRP 79 CO -0.00 -0.06 -0.02 1.52 -2.66 0.00 0.00 176.95 175.73 2krx s TYR 80 N -0.13 0.22 0.06 1.66 1.13 -1.11 -4.96 117.35 114.21 2krx s TYR 80 Ca 0.02 -0.03 -0.30 0.00 -1.41 0.00 0.00 57.07 55.35 2krx s TYR 80 Cb -0.07 -0.19 -0.05 0.00 -1.10 0.00 0.00 41.96 40.55 2krx s TYR 80 CO 0.00 -0.03 1.08 0.00 -2.51 0.00 0.00 175.55 174.09 2krx s ALA 81 N 0.19 3.29 -0.39 9.51 0.00 -1.26 -0.60 121.76 132.50 2krx s ALA 81 Ca -0.02 0.70 -0.05 0.00 0.00 0.00 0.00 51.96 52.60 2krx s ALA 81 Cb -0.04 -3.38 0.09 0.00 0.00 0.00 0.00 23.12 19.79 2krx s ALA 81 CO -0.01 -0.30 0.18 0.14 0.00 0.00 0.00 175.76 175.78 2krx s VAL 82 N 0.80 3.57 -0.14 0.00 -7.23 -0.34 -4.92 120.40 112.13 2krx s VAL 82 Ca 0.54 -1.69 0.00 0.00 -1.81 0.00 0.00 61.98 59.03 2krx s VAL 82 Cb -0.26 -3.27 0.02 0.00 0.56 0.00 0.00 36.38 33.43 2krx s VAL 82 CO 0.29 -0.51 -0.13 -0.13 -0.31 0.00 0.00 175.10 174.31 2krx s ARG 83 N 1.27 2.15 0.00 4.82 0.52 -1.26 -4.59 118.95 121.85 2krx s ARG 83 Ca 0.04 -0.50 0.00 0.00 -0.52 0.00 0.00 55.73 54.75 2krx s ARG 83 Cb -0.22 -1.99 0.00 0.00 0.52 0.00 0.00 34.95 33.26 2krx s ARG 83 CO -0.01 -0.22 0.00 -0.11 0.02 0.00 0.00 175.30 174.97 2krx n LEU 84 N 4.74 0.00 -1.26 2.53 7.94 -1.26 -5.14 117.00 124.55 2krx n LEU 84 Ca -0.16 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.74 2krx n LEU 84 Cb 0.50 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.45 2krx n LEU 84 CO 0.21 0.00 -0.37 1.21 -1.11 0.00 0.00 177.39 177.32 2krx n GLU 85 N -1.02 -3.50 -2.23 1.96 4.07 -1.26 -4.84 120.64 113.81 2krx n GLU 85 Ca 0.00 2.65 -0.42 0.00 -0.06 0.00 0.00 57.16 59.33 2krx n GLU 85 Cb 0.00 -3.12 -0.03 0.00 -0.06 0.00 0.00 31.44 28.23 2krx n GLU 85 CO 0.00 0.00 0.00 0.15 -0.06 0.00 0.00 177.13 177.22 2krx s LYS 86 N -4.59 4.37 -1.54 5.31 3.01 -1.26 -4.89 119.74 120.16 2krx s LYS 86 Ca 0.00 2.01 -0.11 0.00 -1.01 0.00 0.00 55.97 56.86 2krx s LYS 86 Cb 0.00 -3.24 -0.02 0.00 -1.01 0.00 0.00 37.83 33.56 2krx s LYS 86 CO 0.00 -0.33 2.62 1.28 0.51 0.00 0.00 175.35 179.44 2krx n LEU 87 N 3.40 7.96 0.00 3.17 4.32 -1.26 -4.64 117.00 129.95 2krx n LEU 87 Ca 0.09 -4.33 0.00 0.00 -0.02 0.00 0.00 56.01 51.75 2krx n LEU 87 Cb 0.43 -1.58 0.00 0.00 -1.62 0.00 0.00 43.42 40.65 2krx n LEU 87 CO 0.58 1.70 0.00 1.21 -1.22 0.00 0.00 177.39 179.65 2krx n GLU 88 N 4.41 0.23 -2.18 3.23 0.00 -1.26 -4.94 120.64 120.13 2krx n GLU 88 Ca 0.67 0.00 -0.20 0.00 0.00 0.00 0.00 57.16 57.63 2krx n GLU 88 Cb 0.29 0.00 -0.03 0.00 0.00 0.00 0.00 31.44 31.71 2krx n GLU 88 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.13 177.85 2krx n HIS 89 N 0.00 -0.80 -0.10 4.31 8.25 -1.26 -4.85 115.22 120.77 2krx n HIS 89 Ca 0.00 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.41 2krx n HIS 89 Cb 0.00 -3.69 0.15 0.00 1.12 0.00 0.00 29.99 27.57 2krx n HIS 89 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2krx h HIS 90 N 0.00 0.84 -1.84 4.41 6.17 -1.97 -3.15 115.15 119.61 2krx h HIS 90 Ca -0.45 -0.13 -0.61 0.00 0.71 0.00 0.00 60.37 59.88 2krx h HIS 90 Cb 1.33 -0.23 -0.12 0.00 2.52 0.00 0.00 27.41 30.92 2krx h HIS 90 CO 0.57 0.81 1.15 -3.38 0.71 0.00 0.00 177.93 177.78 2krx s HIS 91 N -4.91 2.62 0.00 5.26 -3.43 -1.26 -4.99 115.29 108.59 2krx s HIS 91 Ca -0.09 -0.76 -0.30 0.00 -0.80 0.00 0.00 55.06 53.10 2krx s HIS 91 Cb 0.14 -4.54 -0.06 0.00 -1.43 0.00 0.00 32.58 26.69 2krx s HIS 91 CO 0.81 -1.83 1.40 -1.01 -2.00 0.00 0.00 174.74 172.11 2krx s HIS 92 N 4.52 2.86 0.00 0.38 3.76 -1.19 -3.89 115.29 121.73 2krx s HIS 92 Ca 0.38 0.82 0.00 0.00 -0.15 0.00 0.00 55.06 56.11 2krx s HIS 92 Cb -0.05 -3.66 0.00 0.00 1.11 0.00 0.00 32.58 29.98 2krx s HIS 92 CO -0.02 -2.44 0.00 1.58 -0.85 0.00 0.00 174.74 173.01 2krx n HIS 93 N 5.35 0.00 -1.91 1.40 -0.00 -1.26 -5.19 115.22 113.61 2krx n HIS 93 Ca 0.13 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.85 2krx n HIS 93 Cb 0.44 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.43 2krx n HIS 93 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92