#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 -0.78 -2.51 0.03 -0.04 -1.26 -5.05 135.00 125.39 2krx n PRO 2 Ca 0.00 -1.28 -0.34 0.00 -0.04 0.00 0.00 63.50 61.84 2krx n PRO 2 Cb 0.00 -0.84 -0.03 0.00 -0.04 0.00 0.00 33.50 32.59 2krx n PRO 2 CO 0.00 0.00 0.00 0.16 -0.04 0.00 0.00 175.50 175.62 2krx s ASP 3 N -3.99 6.31 1.03 3.54 -4.77 -1.26 -5.06 116.67 112.47 2krx s ASP 3 Ca 0.46 1.97 -0.03 0.00 -3.30 0.00 0.00 52.55 51.65 2krx s ASP 3 Cb -0.01 -2.56 0.04 0.00 -1.09 0.00 0.00 42.92 39.29 2krx s ASP 3 CO 0.32 -0.81 0.16 -0.81 0.70 0.00 0.00 175.17 174.74 2krx n PRO 4 N -0.93 -1.07 -1.54 2.11 -0.04 -1.26 -5.04 135.00 127.23 2krx n PRO 4 Ca 0.09 -0.26 -0.30 0.00 -0.04 0.00 0.00 63.50 63.00 2krx n PRO 4 Cb 0.52 -0.22 0.10 0.00 -0.04 0.00 0.00 33.50 33.86 2krx n PRO 4 CO 0.00 0.00 0.00 -0.48 -0.04 0.00 0.00 175.50 174.98 2krx s LEU 5 N 0.00 2.46 0.00 1.53 2.34 -1.26 -4.87 118.68 118.88 2krx s LEU 5 Ca 0.10 1.23 -0.01 0.00 0.06 0.00 0.00 54.13 55.51 2krx s LEU 5 Cb -0.01 -3.77 -0.05 0.00 -0.56 0.00 0.00 46.19 41.79 2krx s LEU 5 CO 0.08 -2.12 1.78 0.23 -1.06 0.00 0.00 176.35 175.26 2krx n MET 6 N -3.52 0.91 -3.64 1.48 2.81 -1.26 -4.57 117.12 109.33 2krx n MET 6 Ca 0.07 -0.20 -0.30 0.00 -1.81 0.00 0.00 57.70 55.46 2krx n MET 6 Cb 0.57 -1.35 0.05 0.00 -0.71 0.00 0.00 33.22 31.78 2krx n MET 6 CO 0.00 0.00 0.00 0.66 1.51 0.00 0.00 175.97 178.14 2krx n TYR 7 N 1.93 -1.97 -2.79 2.03 4.01 -1.26 -4.97 117.16 114.15 2krx n TYR 7 Ca 0.09 0.49 -0.35 0.00 -0.16 0.00 0.00 57.90 57.96 2krx n TYR 7 Cb 0.44 -3.49 -0.07 0.00 -0.31 0.00 0.00 39.34 35.91 2krx n TYR 7 CO 0.00 0.00 0.00 -1.14 -0.46 0.00 0.00 176.86 175.26 2krx s GLN 8 N -5.81 4.44 -0.14 -0.72 0.74 -1.26 -5.04 119.66 111.87 2krx s GLN 8 Ca 0.47 1.25 -0.21 0.00 0.05 0.00 0.00 55.36 56.92 2krx s GLN 8 Cb -0.16 -2.56 -0.03 0.00 1.10 0.00 0.00 33.01 31.36 2krx s GLN 8 CO 0.85 0.15 0.64 -0.65 -0.55 0.00 0.00 175.29 175.73 2krx s GLN 9 N -2.49 4.31 0.00 1.67 -0.21 -1.26 -5.06 119.66 116.62 2krx s GLN 9 Ca 0.55 0.69 0.00 0.00 0.02 0.00 0.00 55.36 56.62 2krx s GLN 9 Cb -0.15 -3.51 0.00 0.00 1.00 0.00 0.00 33.01 30.34 2krx s GLN 9 CO 0.20 -0.09 0.00 -3.47 -2.12 0.00 0.00 175.29 169.81 2krx n ASP 10 N 4.45 0.96 -4.50 5.90 -0.08 -1.26 -4.96 116.55 117.06 2krx n ASP 10 Ca -0.02 0.00 -0.33 0.00 -1.51 0.00 0.00 54.79 52.93 2krx n ASP 10 Cb 0.50 0.00 -0.12 0.00 2.34 0.00 0.00 41.12 43.84 2krx n ASP 10 CO 0.00 0.00 0.00 0.20 0.12 0.00 0.00 177.20 177.52 2krx s ASN 11 N 0.09 4.38 -0.16 1.67 0.01 -1.25 -3.73 114.94 115.95 2krx s ASN 11 Ca 0.00 -0.14 0.00 0.00 -0.71 0.00 0.00 52.86 52.01 2krx s ASN 11 Cb 0.00 -1.25 0.00 0.00 0.41 0.00 0.00 41.25 40.42 2krx s ASN 11 CO 0.00 0.30 -0.16 -0.36 -1.51 0.00 0.00 177.10 175.36 2krx s PHE 12 N -0.42 2.78 -0.38 2.20 0.40 0.16 -1.81 117.98 120.91 2krx s PHE 12 Ca 0.06 -1.19 -0.24 0.00 -0.60 0.00 0.00 56.93 54.96 2krx s PHE 12 Cb -0.12 -1.90 0.01 0.00 0.51 0.00 0.00 43.02 41.52 2krx s PHE 12 CO 0.02 -0.56 0.83 0.08 0.70 0.00 0.00 175.22 176.29 2krx s VAL 13 N 0.96 4.66 -0.19 -0.44 1.01 -0.49 -1.32 120.40 124.58 2krx s VAL 13 Ca -0.03 0.91 -0.04 0.00 0.00 0.00 0.00 61.98 62.82 2krx s VAL 13 Cb -0.15 -4.27 -0.02 0.00 0.00 0.00 0.00 36.38 31.94 2krx s VAL 13 CO -0.03 -0.52 -0.02 -0.69 0.00 0.00 0.00 175.10 173.84 2krx s VAL 14 N 3.28 3.79 -0.36 2.92 1.01 -0.72 -1.03 120.40 129.28 2krx s VAL 14 Ca 0.34 -0.37 -0.16 0.00 0.00 0.00 0.00 61.98 61.78 2krx s VAL 14 Cb -0.12 -2.70 -0.00 0.00 0.00 0.00 0.00 36.38 33.55 2krx s VAL 14 CO 0.19 0.44 0.41 -0.76 0.00 0.00 0.00 175.10 175.38 2krx s LEU 15 N 0.93 4.53 0.13 3.92 1.43 0.22 -4.48 118.68 125.37 2krx s LEU 15 Ca 0.00 -0.31 0.06 0.00 -1.03 0.00 0.00 54.13 52.85 2krx s LEU 15 Cb -0.14 -2.40 -0.04 0.00 0.03 0.00 0.00 46.19 43.64 2krx s LEU 15 CO 0.01 -0.43 -0.13 -1.61 0.23 0.00 0.00 176.35 174.42 2krx s GLU 16 N 2.13 1.03 -0.13 1.70 0.41 -1.26 -2.80 118.70 119.77 2krx s GLU 16 Ca 0.13 -1.28 -0.14 0.00 -0.41 0.00 0.00 54.97 53.27 2krx s GLU 16 Cb -0.16 -0.84 -0.05 0.00 -1.78 0.00 0.00 34.13 31.30 2krx s GLU 16 CO 0.13 0.15 -0.27 2.41 -0.49 0.00 0.00 175.26 177.18 2krx n THR 17 N 0.38 1.28 0.87 3.63 -1.04 -1.26 -4.79 114.28 113.35 2krx n THR 17 Ca -0.14 0.21 0.09 0.00 -2.04 0.00 0.00 64.05 62.17 2krx n THR 17 Cb 0.58 -2.16 -0.03 0.00 -1.82 0.00 0.00 70.33 66.90 2krx n THR 17 CO 0.00 0.00 0.00 -0.46 -0.64 0.00 0.00 175.07 173.97 2krx n ASN 18 N -4.12 1.60 -4.05 8.00 0.23 -1.26 -4.67 115.26 111.00 2krx n ASN 18 Ca -0.11 -1.30 -0.33 0.00 -0.53 0.00 0.00 54.58 52.31 2krx n ASN 18 Cb 0.40 0.61 -0.13 0.00 -2.08 0.00 0.00 39.78 38.58 2krx n ASN 18 CO 0.00 0.00 0.00 -1.58 -0.93 0.00 0.00 177.26 174.75 2krx s GLN 19 N -2.35 1.93 0.10 -3.83 -0.44 -1.26 -5.08 119.66 108.72 2krx s GLN 19 Ca 0.14 -2.11 -0.31 0.00 -2.50 0.00 0.00 55.36 50.58 2krx s GLN 19 Cb 0.15 -3.44 -0.08 0.00 -1.64 0.00 0.00 33.01 28.00 2krx s GLN 19 CO 0.56 -1.05 1.53 -2.14 0.50 0.00 0.00 175.29 174.69 2krx s PRO 20 N 0.60 4.24 -0.27 1.67 0.02 -1.26 -4.70 135.00 135.30 2krx s PRO 20 Ca 0.12 2.23 -0.35 0.00 0.02 0.00 0.00 61.00 63.02 2krx s PRO 20 Cb -0.22 -3.38 0.17 0.00 0.02 0.00 0.00 34.50 31.08 2krx s PRO 20 CO -0.05 -0.60 1.34 -2.00 -0.33 0.00 0.00 177.00 175.36 2krx s GLU 21 N 1.81 0.09 -0.14 5.54 2.56 -1.26 -5.10 118.70 122.20 2krx s GLU 21 Ca 0.69 -0.02 -0.11 0.00 0.00 0.00 0.00 54.97 55.54 2krx s GLU 21 Cb -0.39 0.04 -0.06 0.00 2.00 0.00 0.00 34.13 35.72 2krx s GLU 21 CO 0.31 -0.04 -0.24 0.00 -0.56 0.00 0.00 175.26 174.73 2krx n GLN 22 N 0.16 0.38 -3.72 4.30 10.64 -1.26 -4.58 117.38 123.29 2krx n GLN 22 Ca 0.03 0.16 -0.14 0.00 -1.83 0.00 0.00 57.00 55.22 2krx n GLN 22 Cb 0.57 -1.15 -0.08 0.00 -0.86 0.00 0.00 30.24 28.72 2krx n GLN 22 CO 0.00 0.00 0.00 -0.59 -1.83 0.00 0.00 177.06 174.64 2krx s PHE 23 N -2.47 -0.26 0.20 2.61 -0.12 -1.26 -1.76 117.98 114.91 2krx s PHE 23 Ca -0.23 0.44 -0.09 0.00 -0.05 0.00 0.00 56.93 57.00 2krx s PHE 23 Cb 0.07 0.14 -0.01 0.00 -0.63 0.00 0.00 43.02 42.59 2krx s PHE 23 CO 0.31 -0.41 0.33 -0.48 -0.05 0.00 0.00 175.22 174.92 2krx s LEU 24 N -1.21 0.75 0.74 -1.99 2.34 -0.43 -4.94 118.68 113.93 2krx s LEU 24 Ca -0.12 -0.99 -0.10 0.00 0.06 0.00 0.00 54.13 52.97 2krx s LEU 24 Cb -0.04 1.25 0.05 0.00 -0.56 0.00 0.00 46.19 46.89 2krx s LEU 24 CO 0.05 -0.98 1.09 0.42 -1.06 0.00 0.00 176.35 175.87 2krx s THR 25 N -4.02 2.58 0.18 5.48 -4.23 -1.26 -0.67 115.64 113.70 2krx s THR 25 Ca 0.23 0.05 -0.19 0.00 -1.18 0.00 0.00 61.69 60.61 2krx s THR 25 Cb 0.03 -3.16 0.13 0.00 1.34 0.00 0.00 72.50 70.84 2krx s THR 25 CO 0.06 -0.19 1.62 0.74 -0.54 0.00 0.00 174.62 176.30 2krx h THR 26 N -0.77 0.33 -0.57 3.99 2.02 -1.93 -0.77 112.91 115.21 2krx h THR 26 Ca -0.45 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 66.72 2krx h THR 26 Cb 1.30 0.33 -0.03 0.00 -1.74 0.00 0.00 68.15 68.01 2krx h THR 26 CO 0.64 0.00 0.35 0.40 0.37 0.00 0.00 175.52 177.27 2krx h ILE 27 N -0.13 1.17 -0.56 3.11 1.08 -1.94 -0.81 117.51 119.43 2krx h ILE 27 Ca 0.22 -0.37 -0.08 0.00 -0.39 0.00 0.00 64.86 64.24 2krx h ILE 27 Cb 0.48 0.38 -0.02 0.00 -3.07 0.00 0.00 36.82 34.59 2krx h ILE 27 CO -0.56 0.17 0.03 -0.33 -0.69 0.00 0.00 178.15 176.76 2krx h GLU 28 N 0.77 0.97 -0.74 2.37 4.39 -1.75 -2.33 114.58 118.27 2krx h GLU 28 Ca 0.21 -0.30 -0.04 0.00 0.34 0.00 0.00 59.36 59.57 2krx h GLU 28 Cb -0.02 -0.10 -0.03 0.00 -0.10 0.00 0.00 28.75 28.50 2krx h GLU 28 CO -0.04 0.96 0.30 1.25 -1.16 0.00 0.00 179.01 180.32 2krx h LEU 29 N 0.86 1.01 0.06 1.33 5.85 -0.85 -1.30 115.31 122.28 2krx h LEU 29 Ca 0.16 -0.17 0.02 0.00 0.84 0.00 0.00 57.88 58.73 2krx h LEU 29 Cb 0.51 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.25 2krx h LEU 29 CO 0.02 0.91 -0.16 0.25 -0.34 0.00 0.00 178.44 179.12 2krx h LEU 30 N 1.06 -0.45 -1.33 2.25 6.46 -0.77 0.14 115.31 122.66 2krx h LEU 30 Ca 0.25 0.06 -0.06 0.00 -0.12 0.00 0.00 57.88 58.00 2krx h LEU 30 Cb 0.21 0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 40.30 2krx h LEU 30 CO -0.02 -0.23 -0.26 -0.33 -0.62 0.00 0.00 178.44 176.99 2krx h GLU 31 N -0.30 0.12 -0.03 1.25 4.39 -1.29 -1.69 114.58 117.04 2krx h GLU 31 Ca 0.03 -0.04 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 2krx h GLU 31 Cb 0.33 -0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 28.97 2krx h GLU 31 CO -0.11 0.37 -0.01 -0.22 -1.16 0.00 0.00 179.01 177.88 2krx h LYS 32 N 0.11 0.05 -0.16 2.33 3.64 -0.69 -2.85 116.57 119.00 2krx h LYS 32 Ca 0.02 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.40 2krx h LYS 32 Cb 0.52 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.31 2krx h LYS 32 CO 0.04 0.45 0.03 -0.07 -2.27 0.00 0.00 179.45 177.62 2krx h LEU 33 N -0.35 -0.00 -2.13 5.20 3.38 -0.42 0.05 115.31 121.04 2krx h LEU 33 Ca 0.01 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.99 2krx h LEU 33 Cb 0.43 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.22 2krx h LEU 33 CO 0.00 0.02 -0.05 0.07 0.09 0.00 0.00 178.44 178.57 2krx h LYS 34 N 0.09 0.00 0.10 1.13 2.10 -1.39 0.29 116.57 118.89 2krx h LYS 34 Ca 0.07 0.00 -0.22 0.00 -2.00 0.00 0.00 60.65 58.51 2krx h LYS 34 Cb 0.07 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.40 2krx h LYS 34 CO -0.10 0.05 -1.08 0.78 -2.00 0.00 0.00 179.45 177.10 2krx h GLY 35 N 0.86 0.23 2.00 0.07 0.00 -1.11 -2.39 103.07 102.74 2krx h GLY 35 Ca -0.00 -0.59 -0.04 0.00 0.00 0.00 0.00 47.33 46.70 2krx h GLY 35 CO 0.01 0.52 -0.20 -2.09 0.00 0.00 0.00 176.54 174.78 2krx h GLU 36 N -0.48 0.00 -0.04 4.80 4.57 -0.66 -2.38 114.58 120.38 2krx h GLU 36 Ca -0.23 0.00 -0.25 0.00 -1.18 0.00 0.00 59.36 57.70 2krx h GLU 36 Cb 1.59 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 30.20 2krx h GLU 36 CO 0.05 0.20 -0.94 1.25 -1.18 0.00 0.00 179.01 178.38 2krx h LEU 37 N 0.00 0.90 -0.44 1.64 5.85 -0.51 -3.15 115.31 119.59 2krx h LEU 37 Ca -0.00 -0.71 0.00 0.00 0.84 0.00 0.00 57.88 58.01 2krx h LEU 37 Cb 0.35 -0.27 0.00 0.00 0.37 0.00 0.00 40.66 41.11 2krx h LEU 37 CO 0.03 1.49 0.00 -1.84 -0.34 0.00 0.00 178.44 177.77 2krx n GLU 38 N -3.91 0.19 0.22 1.25 -0.00 -0.90 -0.83 120.64 116.66 2krx n GLU 38 Ca -0.10 0.34 0.06 0.00 -0.00 0.00 0.00 57.16 57.46 2krx n GLU 38 Cb 0.83 -1.81 0.49 0.00 -0.00 0.00 0.00 31.44 30.96 2krx n GLU 38 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.13 178.00 2krx h LYS 39 N 0.00 0.00 -6.63 3.44 1.57 -1.39 -3.43 116.57 110.13 2krx h LYS 39 Ca 0.00 0.00 -0.51 0.00 -1.87 0.00 0.00 60.65 58.27 2krx h LYS 39 Cb 0.46 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.74 2krx h LYS 39 CO 0.00 0.25 0.14 0.42 -0.57 0.00 0.00 179.45 179.69 2krx s ILE 40 N -4.31 4.52 0.52 1.86 1.01 -0.01 -5.04 121.20 119.74 2krx s ILE 40 Ca -0.03 1.34 -0.21 0.00 0.00 0.00 0.00 60.65 61.75 2krx s ILE 40 Cb 0.14 -3.86 -0.06 0.00 0.01 0.00 0.00 42.46 38.69 2krx s ILE 40 CO 0.68 0.17 1.21 -0.44 0.00 0.00 0.00 174.94 176.56 2krx s SER 41 N -1.69 5.72 0.49 3.58 0.01 -1.26 -4.87 113.70 115.68 2krx s SER 41 Ca 0.45 2.40 0.22 0.00 1.31 0.00 0.00 55.95 60.34 2krx s SER 41 Cb -0.16 -2.61 1.29 0.00 0.21 0.00 0.00 66.02 64.75 2krx s SER 41 CO 0.21 -1.23 2.05 -0.26 0.41 0.00 0.00 173.24 174.41 2krx h PHE 42 N 1.58 0.00 -0.01 2.43 0.04 -1.93 0.32 116.94 119.36 2krx h PHE 42 Ca -0.50 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.27 2krx h PHE 42 Cb 1.27 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.42 2krx h PHE 42 CO 0.50 0.14 -0.33 0.45 -0.60 0.00 0.00 178.31 178.47 2krx n SER 43 N -3.91 1.69 -0.04 2.17 2.88 -1.26 -4.22 113.62 110.92 2krx n SER 43 Ca -0.02 -1.31 -0.12 0.00 -1.33 0.00 0.00 58.87 56.09 2krx n SER 43 Cb 0.24 0.29 -0.14 0.00 -0.75 0.00 0.00 64.21 63.84 2krx n SER 43 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 2krx n ASP 44 N -0.15 0.96 -4.78 -3.46 2.03 0.04 -4.93 116.55 106.25 2krx n ASP 44 Ca 0.11 0.24 -0.30 0.00 0.52 0.00 0.00 54.79 55.37 2krx n ASP 44 Cb 0.43 0.03 0.11 0.00 -0.72 0.00 0.00 41.12 40.96 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 -6.14 2.49 0.47 -2.67 0.05 -0.82 -4.97 118.68 107.09 2krx s LEU 45 Ca -0.11 1.35 -0.21 0.00 0.05 0.00 0.00 54.13 55.21 2krx s LEU 45 Cb 0.07 -3.90 -0.12 0.00 -2.05 0.00 0.00 46.19 40.19 2krx s LEU 45 CO 0.80 -2.18 0.51 -2.65 -0.55 0.00 0.00 176.35 172.27 2krx n PRO 46 N -3.57 0.54 -0.23 1.48 -0.02 -1.26 -4.77 135.00 127.17 2krx n PRO 46 Ca 0.07 0.20 -0.06 0.00 -2.02 0.00 0.00 63.50 61.69 2krx n PRO 46 Cb 0.56 -1.54 0.04 0.00 -0.02 0.00 0.00 33.50 32.54 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 0.61 0.74 -1.13 2.45 7.12 -1.94 -1.93 115.31 121.22 2krx h LEU 47 Ca -0.42 -0.03 0.06 0.00 0.13 0.00 0.00 57.88 57.62 2krx h LEU 47 Cb 1.40 -0.19 -0.06 0.00 -0.53 0.00 0.00 40.66 41.29 2krx h LEU 47 CO 0.50 0.55 0.59 1.05 -0.13 0.00 0.00 178.44 181.00 2krx h GLU 48 N 0.86 1.03 0.00 1.25 4.11 -2.00 -0.08 114.58 119.75 2krx h GLU 48 Ca 0.23 -0.06 -0.11 0.00 0.07 0.00 0.00 59.36 59.49 2krx h GLU 48 Cb -0.07 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 28.93 2krx h GLU 48 CO -0.05 0.68 -0.51 -0.07 0.07 0.00 0.00 179.01 179.13 2krx h LEU 49 N 1.06 0.00 -1.17 3.06 3.38 -1.72 -2.08 115.31 117.85 2krx h LEU 49 Ca 0.39 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.30 2krx h LEU 49 Cb 0.16 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 2krx h LEU 49 CO -0.14 0.51 0.01 1.56 0.09 0.00 0.00 178.44 180.48 2krx h GLN 50 N 0.00 0.59 0.00 1.13 4.20 -0.43 -2.53 115.11 118.07 2krx h GLN 50 Ca -0.01 -0.13 -0.03 0.00 0.06 0.00 0.00 58.65 58.55 2krx h GLN 50 Cb 0.91 -0.08 -0.00 0.00 0.30 0.00 0.00 27.48 28.60 2krx h GLN 50 CO 0.07 0.61 -0.30 0.87 -0.67 0.00 0.00 178.83 179.40 2krx h LYS 51 N 0.57 0.00 -6.43 1.46 1.79 -0.90 -3.41 116.57 109.65 2krx h LYS 51 Ca 0.12 0.00 -0.55 0.00 -2.18 0.00 0.00 60.65 58.04 2krx h LYS 51 Cb 0.34 0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 30.93 2krx h LYS 51 CO 0.01 0.10 1.09 -0.51 -1.08 0.00 0.00 179.45 179.07 2krx s LEU 52 N -6.11 3.43 0.53 2.94 1.43 -0.83 -4.86 118.68 115.20 2krx s LEU 52 Ca 0.05 0.35 0.31 0.00 -1.03 0.00 0.00 54.13 53.81 2krx s LEU 52 Cb 0.06 -3.12 1.30 0.00 0.03 0.00 0.00 46.19 44.46 2krx s LEU 52 CO 0.71 -1.67 1.96 -2.24 0.23 0.00 0.00 176.35 175.34 2krx h ASP 53 N 11.00 0.00 -3.28 2.29 2.03 -1.81 -3.42 116.42 123.24 2krx h ASP 53 Ca -0.27 0.00 -0.61 0.00 -0.73 0.00 0.00 57.03 55.42 2krx h ASP 53 Cb 1.09 0.00 -0.15 0.00 -0.83 0.00 0.00 39.33 39.44 2krx h ASP 53 CO 1.17 0.07 -0.55 -0.94 -1.03 0.00 0.00 179.24 177.95 2krx s SER 54 N -5.84 5.74 0.12 4.15 1.04 -1.26 -5.01 113.70 112.64 2krx s SER 54 Ca 0.00 0.11 -0.18 0.00 0.48 0.00 0.00 55.95 56.37 2krx s SER 54 Cb 0.10 -1.99 -0.04 0.00 0.10 0.00 0.00 66.02 64.19 2krx s SER 54 CO 0.57 0.18 1.71 0.25 0.98 0.00 0.00 173.24 176.92 2krx h LEU 55 N 6.67 0.39 -1.40 2.42 5.85 -1.96 -2.73 115.31 124.54 2krx h LEU 55 Ca -0.38 -0.11 0.17 0.00 0.84 0.00 0.00 57.88 58.41 2krx h LEU 55 Cb 1.16 -0.10 -0.07 0.00 0.37 0.00 0.00 40.66 42.03 2krx h LEU 55 CO 0.72 0.38 0.57 1.55 -0.34 0.00 0.00 178.44 181.32 2krx h PRO 56 N 0.36 0.52 -0.30 5.25 0.13 -1.95 -1.68 132.00 134.34 2krx h PRO 56 Ca 0.11 -0.03 -0.13 0.00 -0.87 0.00 0.00 66.00 65.08 2krx h PRO 56 Cb 0.09 -0.12 -0.01 0.00 0.13 0.00 0.00 31.00 31.09 2krx h PRO 56 CO -0.02 0.35 -0.34 0.00 -0.23 0.00 0.00 178.00 177.76 2krx h ALA 57 N 1.61 0.85 0.01 -0.56 0.00 -1.89 0.99 119.26 120.29 2krx h ALA 57 Ca 0.45 -0.41 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 2krx h ALA 57 Cb 0.93 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.60 2krx h ALA 57 CO -0.19 0.64 -0.01 1.96 0.00 0.00 0.00 179.25 181.65 2krx h GLN 58 N 0.55 -0.02 -0.25 0.00 4.20 -1.15 0.36 115.11 118.79 2krx h GLN 58 Ca 0.06 0.00 -0.09 0.00 0.06 0.00 0.00 58.65 58.68 2krx h GLN 58 Cb 0.84 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.62 2krx h GLN 58 CO 0.07 0.03 -0.25 0.00 -0.67 0.00 0.00 178.83 178.02 2krx h ALA 59 N 0.92 1.11 -0.62 3.87 0.00 -1.35 -2.64 119.26 120.55 2krx h ALA 59 Ca -0.00 -0.34 -0.10 0.00 0.00 0.00 0.00 54.91 54.47 2krx h ALA 59 Cb 0.06 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2krx h ALA 59 CO 0.00 0.56 0.01 0.37 0.00 0.00 0.00 179.25 180.19 2krx h GLN 60 N 0.42 1.09 -0.57 0.00 5.75 -0.48 -1.86 115.11 119.46 2krx h GLN 60 Ca 0.06 -0.34 -0.04 0.00 -0.15 0.00 0.00 58.65 58.18 2krx h GLN 60 Cb 0.66 -0.10 -0.03 0.00 1.07 0.00 0.00 27.48 29.09 2krx h GLN 60 CO 0.05 1.05 0.20 1.25 -2.65 0.00 0.00 178.83 178.73 2krx h HIS 61 N 0.99 0.85 0.12 3.99 2.76 -0.68 0.24 115.15 123.42 2krx h HIS 61 Ca 0.18 -0.05 0.00 0.00 -2.20 0.00 0.00 60.37 58.29 2krx h HIS 61 Cb 0.55 -0.26 -0.01 0.00 1.55 0.00 0.00 27.41 29.25 2krx h HIS 61 CO 0.04 0.67 -0.10 -0.07 -1.30 0.00 0.00 177.93 177.17 2krx h LEU 62 N 0.83 -0.26 -0.74 0.26 3.38 -1.11 -2.76 115.31 114.91 2krx h LEU 62 Ca 0.19 0.02 -0.08 0.00 0.09 0.00 0.00 57.88 58.11 2krx h LEU 62 Cb 0.20 0.09 -0.03 0.00 0.09 0.00 0.00 40.66 41.01 2krx h LEU 62 CO -0.01 -0.16 0.11 0.40 0.09 0.00 0.00 178.44 178.87 2krx h ILE 63 N -0.23 1.26 0.19 1.22 2.04 -0.86 -2.21 117.51 118.92 2krx h ILE 63 Ca -0.00 -1.02 -0.01 0.00 1.00 0.00 0.00 64.86 64.83 2krx h ILE 63 Cb 0.21 0.64 -0.00 0.00 -0.74 0.00 0.00 36.82 36.93 2krx h ILE 63 CO -0.02 0.38 -0.13 -0.78 0.00 0.00 0.00 178.15 177.61 2krx h ASP 64 N 1.01 -0.33 -0.33 1.72 1.82 -0.38 -3.41 116.42 116.51 2krx h ASP 64 Ca 0.20 0.02 -0.25 0.00 -0.39 0.00 0.00 57.03 56.61 2krx h ASP 64 Cb 0.43 0.10 -0.25 0.00 0.68 0.00 0.00 39.33 40.29 2krx h ASP 64 CO 0.01 -0.19 -0.66 0.35 -1.61 0.00 0.00 179.24 177.14 2krx n THR 65 N -3.03 0.42 -4.42 2.25 -2.24 -1.05 -5.10 114.28 101.11 2krx n THR 65 Ca -0.04 -2.00 -0.25 0.00 -2.27 0.00 0.00 64.05 59.49 2krx n THR 65 Cb 0.13 0.94 -0.04 0.00 -2.10 0.00 0.00 70.33 69.26 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 -0.61 2.96 0.00 3.42 7.64 -0.83 -5.00 113.62 121.19 2krx n SER 66 Ca -0.01 -2.72 0.00 0.00 1.01 0.00 0.00 58.87 57.14 2krx n SER 66 Cb 0.84 0.21 0.00 0.00 -1.01 0.00 0.00 64.21 64.25 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 4.06 3.33 -0.24 0.00 -1.05 -1.26 -4.91 118.70 118.62 2krx s GLU 68 Ca 0.00 -0.41 0.01 0.00 -0.15 0.00 0.00 54.97 54.42 2krx s GLU 68 Cb 0.00 -2.63 0.04 0.00 -0.44 0.00 0.00 34.13 31.10 2krx s GLU 68 CO 0.00 -0.00 -0.11 -1.17 0.95 0.00 0.00 175.26 174.93 2krx s LEU 69 N -4.40 3.08 -0.03 1.83 2.96 0.43 -5.01 118.68 117.54 2krx s LEU 69 Ca 0.43 -1.05 -0.29 0.00 -0.22 0.00 0.00 54.13 53.00 2krx s LEU 69 Cb -0.10 -1.58 -0.03 0.00 0.50 0.00 0.00 46.19 44.99 2krx s LEU 69 CO 0.37 -0.13 0.93 1.51 -1.32 0.00 0.00 176.35 177.71 2krx s ASP 70 N 1.22 7.28 -0.04 3.68 -4.77 -1.26 -0.45 116.67 122.33 2krx s ASP 70 Ca -0.03 1.55 0.05 0.00 -3.30 0.00 0.00 52.55 50.83 2krx s ASP 70 Cb -0.17 -2.54 0.08 0.00 -1.09 0.00 0.00 42.92 39.20 2krx s ASP 70 CO -0.07 -0.26 0.93 1.33 0.70 0.00 0.00 175.17 177.81 2krx n VAL 71 N 3.97 0.74 -4.47 2.11 0.24 -1.24 -4.93 118.33 114.74 2krx n VAL 71 Ca 0.05 -0.84 0.00 0.00 -2.04 0.00 0.00 64.34 61.51 2krx n VAL 71 Cb 0.51 0.41 0.00 0.00 -1.47 0.00 0.00 33.84 33.28 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 -0.51 -0.04 2.67 7.63 0.00 -1.22 -4.89 105.19 108.83 2krx n GLY 72 Ca 0.04 -0.98 -0.13 0.00 0.00 0.00 0.00 46.02 44.95 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 3.44 -0.20 -1.15 4.61 0.00 -1.26 -0.62 120.51 125.34 2krx n ALA 73 Ca 0.00 0.21 -0.05 0.00 0.00 0.00 0.00 53.44 53.60 2krx n ALA 73 Cb 0.00 -1.78 -0.02 0.00 0.00 0.00 0.00 19.45 17.65 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 0.09 0.77 3.16 0.00 0.00 -1.26 -5.02 105.19 102.92 2krx n GLY 74 Ca -0.13 -0.65 -0.19 0.00 0.00 0.00 0.00 46.02 45.05 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 -2.19 0.86 -0.12 1.61 -2.85 0.21 -5.07 119.74 112.19 2krx s LYS 75 Ca 0.00 -0.87 0.01 0.00 -1.00 0.00 0.00 55.97 54.11 2krx s LYS 75 Cb 0.00 -0.87 -0.01 0.00 -2.06 0.00 0.00 37.83 34.89 2krx s LYS 75 CO 0.00 0.20 -0.15 0.71 0.10 0.00 0.00 175.35 176.22 2krx s TYR 76 N -1.09 2.77 -0.42 1.78 2.02 -1.26 -3.46 117.35 117.68 2krx s TYR 76 Ca -0.01 -0.64 -0.21 0.00 -0.37 0.00 0.00 57.07 55.84 2krx s TYR 76 Cb -0.09 -1.80 0.02 0.00 -0.40 0.00 0.00 41.96 39.69 2krx s TYR 76 CO 0.02 -0.20 0.66 -1.17 -1.57 0.00 0.00 175.55 173.29 2krx s LEU 77 N 0.24 4.43 0.00 -1.29 2.96 0.40 -4.70 118.68 120.72 2krx s LEU 77 Ca -0.10 -0.22 0.08 0.00 -0.22 0.00 0.00 54.13 53.68 2krx s LEU 77 Cb -0.16 -2.76 -0.02 0.00 0.50 0.00 0.00 46.19 43.75 2krx s LEU 77 CO 0.06 -0.76 -0.26 -1.10 -1.32 0.00 0.00 176.35 172.97 2krx s GLN 78 N 2.85 1.95 -0.11 1.98 -0.21 -1.12 -0.43 119.66 124.57 2krx s GLN 78 Ca 0.24 -0.98 -0.10 0.00 0.02 0.00 0.00 55.36 54.54 2krx s GLN 78 Cb -0.14 -1.97 0.03 0.00 1.00 0.00 0.00 33.01 31.93 2krx s GLN 78 CO 0.19 0.53 0.28 1.67 -2.12 0.00 0.00 175.29 175.84 2krx s TRP 79 N -0.67 -0.31 -0.05 0.91 -2.14 -1.26 0.73 118.94 116.14 2krx s TRP 79 Ca 0.10 0.76 0.01 0.00 2.66 0.00 0.00 56.10 59.64 2krx s TRP 79 Cb -0.10 0.11 0.02 0.00 -3.10 0.00 0.00 33.47 30.40 2krx s TRP 79 CO 0.00 -0.15 -0.06 1.52 -2.66 0.00 0.00 176.95 175.60 2krx s TYR 80 N 0.17 0.87 0.17 1.66 1.13 -0.20 -4.90 117.35 116.25 2krx s TYR 80 Ca -0.00 -0.26 -0.30 0.00 -1.41 0.00 0.00 57.07 55.09 2krx s TYR 80 Cb -0.02 -0.74 -0.08 0.00 -1.10 0.00 0.00 41.96 40.03 2krx s TYR 80 CO 0.00 -0.21 1.19 0.00 -2.51 0.00 0.00 175.55 174.02 2krx s ALA 81 N 0.90 3.43 -0.29 9.51 0.00 -1.26 -1.40 121.76 132.64 2krx s ALA 81 Ca -0.11 0.93 0.02 0.00 0.00 0.00 0.00 51.96 52.80 2krx s ALA 81 Cb -0.15 -3.41 0.08 0.00 0.00 0.00 0.00 23.12 19.65 2krx s ALA 81 CO 0.01 -0.36 0.01 0.14 0.00 0.00 0.00 175.76 175.55 2krx s VAL 82 N 0.02 1.83 -0.20 0.00 -7.23 -0.75 -4.94 120.40 109.13 2krx s VAL 82 Ca 0.53 -1.78 -0.29 0.00 -1.81 0.00 0.00 61.98 58.63 2krx s VAL 82 Cb -0.32 -2.22 0.00 0.00 0.56 0.00 0.00 36.38 34.40 2krx s VAL 82 CO 0.36 -0.39 1.01 -0.13 -0.31 0.00 0.00 175.10 175.63 2krx s ARG 83 N 1.18 4.30 0.00 4.82 0.52 -1.26 -3.94 118.95 124.56 2krx s ARG 83 Ca 0.03 1.32 0.28 0.00 -0.52 0.00 0.00 55.73 56.85 2krx s ARG 83 Cb -0.19 -3.61 1.37 0.00 0.52 0.00 0.00 34.95 33.04 2krx s ARG 83 CO -0.10 -0.53 1.92 1.28 0.02 0.00 0.00 175.30 177.89 2krx n LEU 84 N 5.93 0.80 -3.61 2.53 7.99 -1.26 -4.92 117.00 124.46 2krx n LEU 84 Ca 0.10 -0.28 -0.21 0.00 -0.01 0.00 0.00 56.01 55.62 2krx n LEU 84 Cb 0.47 -0.01 0.05 0.00 -0.11 0.00 0.00 43.42 43.82 2krx n LEU 84 CO 0.51 0.14 -0.03 -0.62 -1.51 0.00 0.00 177.39 175.88 2krx n GLU 85 N -0.36 -4.56 -2.71 3.23 -0.58 -1.26 -4.87 120.64 109.53 2krx n GLU 85 Ca 0.20 0.67 -0.42 0.00 -0.42 0.00 0.00 57.16 57.19 2krx n GLU 85 Cb 0.23 -5.26 -0.02 0.00 -0.57 0.00 0.00 31.44 25.82 2krx n GLU 85 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 2krx s LYS 86 N -5.71 3.70 0.14 3.49 1.02 -1.26 -4.97 119.74 116.15 2krx s LYS 86 Ca 0.09 -1.58 -0.33 0.00 0.02 0.00 0.00 55.97 54.17 2krx s LYS 86 Cb -0.02 -5.22 -0.13 0.00 -0.52 0.00 0.00 37.83 31.94 2krx s LYS 86 CO 0.80 -2.04 1.68 1.28 -0.92 0.00 0.00 175.35 176.14 2krx n LEU 87 N 7.80 3.48 -4.69 3.17 7.99 -1.26 -4.87 117.00 128.61 2krx n LEU 87 Ca 0.33 1.05 -0.42 0.00 -0.01 0.00 0.00 56.01 56.96 2krx n LEU 87 Cb 0.49 -1.47 -0.03 0.00 -0.11 0.00 0.00 43.42 42.30 2krx n LEU 87 CO 0.62 -0.09 1.21 -1.83 -1.51 0.00 0.00 177.39 175.79 2krx s GLU 88 N 1.54 4.25 -0.34 3.23 4.04 -1.26 -4.97 118.70 125.18 2krx s GLU 88 Ca 0.80 2.16 -0.24 0.00 0.04 0.00 0.00 54.97 57.73 2krx s GLU 88 Cb -0.61 -3.52 0.01 0.00 0.02 0.00 0.00 34.13 30.03 2krx s GLU 88 CO 0.38 -0.63 0.80 -1.01 -1.84 0.00 0.00 175.26 172.96 2krx s HIS 89 N 2.26 3.15 -0.45 4.83 3.76 -1.26 -4.98 115.29 122.61 2krx s HIS 89 Ca 0.69 0.70 -0.26 0.00 -0.15 0.00 0.00 55.06 56.03 2krx s HIS 89 Cb -0.36 -3.33 -0.07 0.00 1.11 0.00 0.00 32.58 29.93 2krx s HIS 89 CO 0.30 -0.66 2.38 -1.01 -0.85 0.00 0.00 174.74 174.89 2krx s HIS 90 N 3.06 1.09 0.38 1.40 3.76 -1.26 -4.82 115.29 118.90 2krx s HIS 90 Ca 0.32 1.40 -0.15 0.00 -0.15 0.00 0.00 55.06 56.48 2krx s HIS 90 Cb -0.14 -3.64 0.06 0.00 1.11 0.00 0.00 32.58 29.97 2krx s HIS 90 CO 0.15 -2.79 0.79 1.58 -0.85 0.00 0.00 174.74 173.62 2krx n HIS 91 N 15.23 -2.33 -2.00 1.40 -0.00 -1.26 -5.10 115.22 121.16 2krx n HIS 91 Ca 0.36 -1.82 -0.00 0.00 -0.00 0.00 0.00 57.72 56.25 2krx n HIS 91 Cb 0.53 0.91 -0.00 0.00 -0.00 0.00 0.00 29.99 31.43 2krx n HIS 91 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2krx n HIS 92 N -0.53 -1.66 -4.20 1.57 -0.00 -1.26 -5.09 115.22 104.05 2krx n HIS 92 Ca -0.09 0.75 -0.20 0.00 -0.00 0.00 0.00 57.72 58.19 2krx n HIS 92 Cb 0.59 -2.54 -0.03 0.00 -0.00 0.00 0.00 29.99 28.01 2krx n HIS 92 CO 0.00 0.00 0.00 -2.39 -0.00 0.00 0.00 176.34 173.95 2krx n HIS 93 N 0.31 0.10 -0.56 1.57 1.44 -1.26 -5.26 115.22 111.56 2krx n HIS 93 Ca -0.01 -1.61 0.00 0.00 -2.01 0.00 0.00 57.72 54.09 2krx n HIS 93 Cb 0.01 -0.25 0.00 0.00 0.12 0.00 0.00 29.99 29.87 2krx n HIS 93 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14