#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 4.41 0.39 0.03 0.02 -1.26 -5.04 135.00 133.55 2krx s PRO 2 Ca 0.00 1.82 -0.08 0.00 0.02 0.00 0.00 61.00 62.76 2krx s PRO 2 Cb 0.00 -3.34 -0.06 0.00 0.02 0.00 0.00 34.50 31.13 2krx s PRO 2 CO 0.00 -0.29 0.72 0.16 -0.33 0.00 0.00 177.00 177.26 2krx s ASP 3 N 1.09 6.45 0.00 2.53 -4.77 -1.26 -5.03 116.67 115.68 2krx s ASP 3 Ca 0.60 0.99 0.00 0.00 -3.30 0.00 0.00 52.55 50.84 2krx s ASP 3 Cb -0.31 -2.26 0.00 0.00 -1.09 0.00 0.00 42.92 39.26 2krx s ASP 3 CO 0.29 -0.39 0.94 -0.81 0.70 0.00 0.00 175.17 175.91 2krx n PRO 4 N -1.41 0.00 -3.99 2.11 -0.04 -1.26 -4.97 135.00 125.44 2krx n PRO 4 Ca 0.01 0.75 0.04 0.00 -0.04 0.00 0.00 63.50 64.26 2krx n PRO 4 Cb 0.54 -1.44 0.01 0.00 -0.04 0.00 0.00 33.50 32.57 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 -4.81 0.00 -0.09 1.53 2.34 -1.26 -5.04 118.68 111.35 2krx s LEU 5 Ca 0.00 -0.09 -0.03 0.00 0.06 0.00 0.00 54.13 54.07 2krx s LEU 5 Cb 0.00 1.15 -0.26 0.00 -0.56 0.00 0.00 46.19 46.52 2krx s LEU 5 CO 0.00 -0.14 0.47 0.24 -1.06 0.00 0.00 176.35 175.86 2krx h MET 6 N 2.00 0.22 -1.92 1.48 2.86 -2.04 -3.37 114.93 114.16 2krx h MET 6 Ca -0.21 -0.37 -0.31 0.00 -2.06 0.00 0.00 59.70 56.75 2krx h MET 6 Cb 1.18 0.14 -0.11 0.00 0.06 0.00 0.00 31.60 32.86 2krx h MET 6 CO 0.30 1.06 0.09 0.66 1.06 0.00 0.00 176.91 180.08 2krx n TYR 7 N -3.39 0.86 -0.16 -0.22 4.02 -1.26 -4.50 117.16 112.51 2krx n TYR 7 Ca -0.28 -1.69 -0.01 0.00 -0.01 0.00 0.00 57.90 55.91 2krx n TYR 7 Cb 1.05 -1.28 0.22 0.00 -0.02 0.00 0.00 39.34 39.31 2krx n TYR 7 CO 0.00 0.00 0.00 1.96 -1.01 0.00 0.00 176.86 177.81 2krx h GLN 8 N 2.51 0.88 -5.05 -0.72 4.20 -1.99 -3.38 115.11 111.56 2krx h GLN 8 Ca 0.26 -0.12 -0.67 0.00 0.06 0.00 0.00 58.65 58.17 2krx h GLN 8 Cb 1.05 -0.16 -0.17 0.00 0.30 0.00 0.00 27.48 28.50 2krx h GLN 8 CO 0.54 0.70 0.17 -0.65 -0.67 0.00 0.00 178.83 178.91 2krx s GLN 9 N -5.47 3.13 0.00 1.46 -0.21 -1.26 -4.70 119.66 112.61 2krx s GLN 9 Ca -0.10 -0.90 0.00 0.00 0.02 0.00 0.00 55.36 54.38 2krx s GLN 9 Cb 0.16 -4.14 0.00 0.00 1.00 0.00 0.00 33.01 30.03 2krx s GLN 9 CO 0.79 -1.37 0.00 -3.47 -2.12 0.00 0.00 175.29 169.12 2krx n ASP 10 N 6.49 1.34 -4.41 5.90 -0.08 -1.26 -4.85 116.55 119.68 2krx n ASP 10 Ca -0.06 -0.01 -0.38 0.00 -1.51 0.00 0.00 54.79 52.84 2krx n ASP 10 Cb 0.45 0.00 -0.12 0.00 2.34 0.00 0.00 41.12 43.79 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 0.33 5.33 -0.20 1.67 0.01 -1.26 -3.66 114.94 117.16 2krx s ASN 11 Ca 0.00 -0.52 -0.07 0.00 -0.71 0.00 0.00 52.86 51.55 2krx s ASN 11 Cb 0.00 -1.95 -0.04 0.00 0.41 0.00 0.00 41.25 39.68 2krx s ASN 11 CO 0.00 -0.16 0.06 -0.36 -1.51 0.00 0.00 177.10 175.13 2krx s PHE 12 N 1.58 3.19 -0.67 2.20 0.40 0.63 -3.09 117.98 122.22 2krx s PHE 12 Ca 0.04 -0.06 -0.23 0.00 -0.60 0.00 0.00 56.93 56.08 2krx s PHE 12 Cb -0.17 -2.12 0.06 0.00 0.51 0.00 0.00 43.02 41.30 2krx s PHE 12 CO 0.04 0.01 1.02 0.08 0.70 0.00 0.00 175.22 177.08 2krx s VAL 13 N 0.72 4.21 -0.22 -0.44 1.01 0.66 -2.29 120.40 124.06 2krx s VAL 13 Ca 0.03 -0.21 -0.16 0.00 0.00 0.00 0.00 61.98 61.64 2krx s VAL 13 Cb -0.13 -4.72 -0.04 0.00 0.00 0.00 0.00 36.38 31.49 2krx s VAL 13 CO 0.02 -1.53 0.42 -0.69 0.00 0.00 0.00 175.10 173.32 2krx s VAL 14 N 4.37 5.17 -0.50 2.92 1.01 -0.69 -2.11 120.40 130.56 2krx s VAL 14 Ca 0.25 0.73 -0.15 0.00 0.00 0.00 0.00 61.98 62.81 2krx s VAL 14 Cb -0.15 -3.75 0.10 0.00 0.00 0.00 0.00 36.38 32.59 2krx s VAL 14 CO 0.11 0.21 0.43 -0.76 0.00 0.00 0.00 175.10 175.09 2krx s LEU 15 N 1.60 5.85 0.18 3.92 1.43 0.87 -3.31 118.68 129.22 2krx s LEU 15 Ca 0.19 -1.61 -0.05 0.00 -1.03 0.00 0.00 54.13 51.63 2krx s LEU 15 Cb -0.15 -2.16 -0.06 0.00 0.03 0.00 0.00 46.19 43.85 2krx s LEU 15 CO 0.09 -0.74 0.42 -0.70 0.23 0.00 0.00 176.35 175.65 2krx s GLU 16 N 1.58 3.63 0.56 1.70 -6.30 -0.76 -2.81 118.70 116.30 2krx s GLU 16 Ca 0.04 -0.06 0.32 0.00 -2.50 0.00 0.00 54.97 52.76 2krx s GLU 16 Cb -0.27 -2.79 1.66 0.00 0.00 0.00 0.00 34.13 32.73 2krx s GLU 16 CO 0.04 0.40 2.13 1.15 0.02 0.00 0.00 175.26 179.00 2krx h THR 17 N 1.88 0.36 0.00 -1.70 2.02 -1.98 -2.96 112.91 110.53 2krx h THR 17 Ca -0.47 -0.39 -0.43 0.00 0.77 0.00 0.00 66.41 65.90 2krx h THR 17 Cb 1.17 1.28 -0.07 0.00 -1.74 0.00 0.00 68.15 68.79 2krx h THR 17 CO 0.71 0.07 -2.47 0.59 0.37 0.00 0.00 175.52 174.78 2krx n ASN 18 N -3.46 1.97 -3.98 4.18 3.02 -1.26 -4.84 115.26 110.88 2krx n ASN 18 Ca -0.02 0.15 -0.31 0.00 -0.03 0.00 0.00 54.58 54.38 2krx n ASN 18 Cb 0.20 -0.67 -0.13 0.00 -0.61 0.00 0.00 39.78 38.57 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 -2.51 2.02 0.54 3.52 -1.52 -1.15 -5.10 119.66 115.46 2krx s GLN 19 Ca -0.37 -2.54 -0.08 0.00 -1.95 0.00 0.00 55.36 50.42 2krx s GLN 19 Cb 0.12 -3.37 -0.04 0.00 -0.22 0.00 0.00 33.01 29.50 2krx s GLN 19 CO 0.54 -1.10 0.90 -2.14 -0.25 0.00 0.00 175.29 173.24 2krx s PRO 20 N -0.14 3.59 -0.60 2.91 0.02 -1.13 -1.82 135.00 137.83 2krx s PRO 20 Ca 0.16 0.47 -0.09 0.00 0.02 0.00 0.00 61.00 61.56 2krx s PRO 20 Cb -0.24 -2.24 0.01 0.00 0.02 0.00 0.00 34.50 32.05 2krx s PRO 20 CO -0.01 -0.36 0.65 -1.91 -0.33 0.00 0.00 177.00 175.04 2krx n GLU 21 N -2.41 -1.81 -4.24 5.54 0.00 -1.24 -4.89 120.64 111.60 2krx n GLU 21 Ca 0.03 1.67 -0.18 0.00 0.00 0.00 0.00 57.16 58.69 2krx n GLU 21 Cb 0.55 -5.11 -0.15 0.00 0.00 0.00 0.00 31.44 26.73 2krx n GLU 21 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.13 176.48 2krx s GLN 22 N -2.98 0.61 -0.34 5.31 -1.52 -1.21 -4.99 119.66 114.53 2krx s GLN 22 Ca 0.13 -0.22 -0.12 0.00 -1.95 0.00 0.00 55.36 53.19 2krx s GLN 22 Cb -0.03 -0.59 -0.01 0.00 -0.22 0.00 0.00 33.01 32.16 2krx s GLN 22 CO 0.78 0.11 0.23 -0.06 -0.25 0.00 0.00 175.29 176.10 2krx s PHE 23 N 0.03 3.22 0.05 0.91 0.08 -1.26 -1.70 117.98 119.30 2krx s PHE 23 Ca 0.00 -0.37 -0.02 0.00 0.12 0.00 0.00 56.93 56.67 2krx s PHE 23 Cb -0.05 -2.47 -0.03 0.00 -0.57 0.00 0.00 43.02 39.91 2krx s PHE 23 CO -0.00 -0.42 -0.00 -0.48 -0.10 0.00 0.00 175.22 174.22 2krx s LEU 24 N 1.69 2.30 0.84 -0.37 2.34 -0.97 -4.95 118.68 119.56 2krx s LEU 24 Ca 0.05 -0.84 -0.12 0.00 0.06 0.00 0.00 54.13 53.29 2krx s LEU 24 Cb -0.18 0.28 0.12 0.00 -0.56 0.00 0.00 46.19 45.85 2krx s LEU 24 CO 0.09 -0.55 1.19 0.42 -1.06 0.00 0.00 176.35 176.45 2krx s THR 25 N -3.34 2.05 0.32 5.48 -4.23 -1.25 -0.27 115.64 114.40 2krx s THR 25 Ca 0.01 -0.07 0.04 0.00 -1.18 0.00 0.00 61.69 60.50 2krx s THR 25 Cb 0.04 -2.98 0.30 0.00 1.34 0.00 0.00 72.50 71.20 2krx s THR 25 CO -0.08 0.00 1.86 0.74 -0.54 0.00 0.00 174.62 176.61 2krx h THR 26 N -1.14 0.91 -0.33 3.99 2.02 -1.84 0.23 112.91 116.74 2krx h THR 26 Ca -0.45 -0.30 -0.16 0.00 0.77 0.00 0.00 66.41 66.28 2krx h THR 26 Cb 1.29 -0.04 -0.00 0.00 -1.74 0.00 0.00 68.15 67.66 2krx h THR 26 CO 0.55 0.16 -0.40 0.40 0.37 0.00 0.00 175.52 176.60 2krx h ILE 27 N 0.87 1.28 -0.59 3.11 1.08 -1.93 0.11 117.51 121.45 2krx h ILE 27 Ca 0.46 -1.58 -0.10 0.00 -0.39 0.00 0.00 64.86 63.24 2krx h ILE 27 Cb 0.53 1.51 -0.02 0.00 -3.07 0.00 0.00 36.82 35.77 2krx h ILE 27 CO -0.22 0.52 -0.03 -0.33 -0.69 0.00 0.00 178.15 177.40 2krx h GLU 28 N 0.65 1.04 -0.46 2.37 5.08 -1.72 -0.20 114.58 121.35 2krx h GLU 28 Ca 0.04 -0.34 -0.03 0.00 -1.00 0.00 0.00 59.36 58.03 2krx h GLU 28 Cb 1.00 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 30.14 2krx h GLU 28 CO 0.10 1.03 0.17 1.25 -1.00 0.00 0.00 179.01 180.56 2krx h LEU 29 N 0.95 0.65 -0.30 1.33 5.85 -0.86 -2.44 115.31 120.48 2krx h LEU 29 Ca 0.16 -0.18 0.05 0.00 0.84 0.00 0.00 57.88 58.76 2krx h LEU 29 Cb 0.58 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.39 2krx h LEU 29 CO 0.03 0.66 -0.02 -0.07 -0.34 0.00 0.00 178.44 178.70 2krx h LEU 30 N 0.60 -0.15 -1.03 2.25 3.38 -0.37 -0.19 115.31 119.80 2krx h LEU 30 Ca 0.15 0.07 0.07 0.00 0.09 0.00 0.00 57.88 58.26 2krx h LEU 30 Cb 0.22 0.14 -0.07 0.00 0.09 0.00 0.00 40.66 41.04 2krx h LEU 30 CO -0.01 -0.04 0.64 -0.33 0.09 0.00 0.00 178.44 178.79 2krx h GLU 31 N 0.07 1.12 -0.19 1.13 4.39 -0.90 0.19 114.58 120.39 2krx h GLU 31 Ca 0.15 -0.07 -0.05 0.00 0.34 0.00 0.00 59.36 59.73 2krx h GLU 31 Cb 0.20 -0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 28.59 2krx h GLU 31 CO -0.26 0.74 -0.08 0.87 -1.16 0.00 0.00 179.01 179.12 2krx h LYS 32 N 1.15 0.39 0.21 2.33 1.57 -0.89 -2.89 116.57 118.44 2krx h LYS 32 Ca 0.43 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 59.03 2krx h LYS 32 Cb 0.19 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.49 2krx h LYS 32 CO -0.17 0.68 -0.10 -0.07 -0.57 0.00 0.00 179.45 179.22 2krx h LEU 33 N 0.09 -0.24 -2.51 2.94 3.38 -0.42 -2.18 115.31 116.37 2krx h LEU 33 Ca 0.04 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 57.90 2krx h LEU 33 Cb 0.56 0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.37 2krx h LEU 33 CO 0.03 -0.04 -0.01 0.07 0.09 0.00 0.00 178.44 178.57 2krx h LYS 34 N -0.44 0.00 -0.00 1.13 2.10 -0.72 0.47 116.57 119.11 2krx h LYS 34 Ca -0.03 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 58.60 2krx h LYS 34 Cb 0.33 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.67 2krx h LYS 34 CO 0.05 0.01 -0.09 0.78 -2.00 0.00 0.00 179.45 178.20 2krx h GLY 35 N 0.11 0.07 1.50 0.07 0.00 -1.27 -2.47 103.07 101.08 2krx h GLY 35 Ca -0.00 -0.12 -0.18 0.00 0.00 0.00 0.00 47.33 47.03 2krx h GLY 35 CO 0.00 0.11 -0.66 1.05 0.00 0.00 0.00 176.54 177.04 2krx h GLU 36 N -0.66 0.51 -0.41 4.80 -0.00 -0.73 -2.81 114.58 115.27 2krx h GLU 36 Ca -0.01 -0.37 -0.08 0.00 -0.00 0.00 0.00 59.36 58.90 2krx h GLU 36 Cb 0.85 0.06 -0.02 0.00 -0.00 0.00 0.00 28.75 29.65 2krx h GLU 36 CO 0.02 0.99 -0.07 1.25 -0.00 0.00 0.00 179.01 181.20 2krx h LEU 37 N 0.37 0.68 -1.09 3.06 5.85 -0.19 0.27 115.31 124.25 2krx h LEU 37 Ca -0.02 -0.18 -0.09 0.00 0.84 0.00 0.00 57.88 58.43 2krx h LEU 37 Cb 1.22 -0.18 -0.01 0.00 0.37 0.00 0.00 40.66 42.06 2krx h LEU 37 CO 0.12 0.79 -0.45 1.05 -0.34 0.00 0.00 178.44 179.61 2krx h GLU 38 N 0.65 0.00 -0.26 1.25 4.11 -1.39 -2.66 114.58 116.28 2krx h GLU 38 Ca 0.12 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 59.37 2krx h GLU 38 Cb 0.50 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.75 2krx h GLU 38 CO 0.03 0.45 -0.55 0.87 0.07 0.00 0.00 179.01 179.87 2krx h LYS 39 N 0.00 0.84 -6.77 1.06 1.57 -0.99 -3.44 116.57 108.83 2krx h LYS 39 Ca -0.00 -0.55 -0.54 0.00 -1.87 0.00 0.00 60.65 57.69 2krx h LYS 39 Cb 0.81 0.07 0.08 0.00 0.08 0.00 0.00 32.23 33.28 2krx h LYS 39 CO 0.06 1.18 0.86 -0.89 -0.57 0.00 0.00 179.45 180.09 2krx n ILE 40 N -4.04 0.99 -1.72 1.86 -0.00 0.83 -4.91 119.36 112.38 2krx n ILE 40 Ca -0.05 -0.25 -0.43 0.00 -0.00 0.00 0.00 62.75 62.03 2krx n ILE 40 Cb 0.63 -1.92 -0.02 0.00 -0.00 0.00 0.00 39.64 38.34 2krx n ILE 40 CO 0.00 0.00 0.00 -0.24 -0.00 0.00 0.00 176.55 176.31 2krx n SER 41 N 2.21 3.49 0.22 4.38 2.88 -1.26 -4.86 113.62 120.68 2krx n SER 41 Ca 0.09 1.15 0.16 0.00 -1.33 0.00 0.00 58.87 58.94 2krx n SER 41 Cb 0.36 -1.54 0.66 0.00 -0.75 0.00 0.00 64.21 62.94 2krx n SER 41 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 2krx h PHE 42 N 4.43 0.00 -0.33 0.66 3.57 -1.91 0.03 116.94 123.40 2krx h PHE 42 Ca -0.47 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.03 2krx h PHE 42 Cb 1.24 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.98 2krx h PHE 42 CO 0.57 0.00 0.00 0.43 -2.23 0.00 0.00 178.31 177.08 2krx n SER 43 N -2.72 2.63 -0.01 0.41 7.64 -1.26 -4.09 113.62 116.21 2krx n SER 43 Ca 0.01 -1.89 -0.01 0.00 1.01 0.00 0.00 58.87 57.99 2krx n SER 43 Cb 0.24 -0.21 -0.04 0.00 -1.01 0.00 0.00 64.21 63.19 2krx n SER 43 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2krx n ASP 44 N 0.95 3.91 -4.86 6.43 2.03 -0.07 -5.05 116.55 119.89 2krx n ASP 44 Ca 0.18 0.00 -0.31 0.00 0.52 0.00 0.00 54.79 55.18 2krx n ASP 44 Cb 0.47 0.83 0.03 0.00 -0.72 0.00 0.00 41.12 41.72 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 -3.97 3.13 0.83 -2.67 0.05 -0.77 -5.00 118.68 110.27 2krx s LEU 45 Ca -0.02 1.42 -0.15 0.00 0.05 0.00 0.00 54.13 55.43 2krx s LEU 45 Cb 0.02 -4.37 -0.00 0.00 -2.05 0.00 0.00 46.19 39.79 2krx s LEU 45 CO 0.19 -1.13 0.47 -2.65 -0.55 0.00 0.00 176.35 172.67 2krx n PRO 46 N -2.91 0.03 0.14 1.48 -0.02 -1.26 -4.86 135.00 127.60 2krx n PRO 46 Ca 0.07 0.06 -0.01 0.00 -2.02 0.00 0.00 63.50 61.60 2krx n PRO 46 Cb 0.54 -1.85 0.23 0.00 -0.02 0.00 0.00 33.50 32.41 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 -0.92 0.08 -1.40 2.45 5.85 -1.96 -2.45 115.31 116.96 2krx h LEU 47 Ca -0.45 -0.04 0.05 0.00 0.84 0.00 0.00 57.88 58.28 2krx h LEU 47 Cb 1.32 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 42.28 2krx h LEU 47 CO 0.39 0.57 0.45 -0.33 -0.34 0.00 0.00 178.44 179.18 2krx h GLU 48 N 0.06 0.74 0.00 1.25 5.08 -2.00 -0.35 114.58 119.36 2krx h GLU 48 Ca -0.00 -0.04 -0.05 0.00 -1.00 0.00 0.00 59.36 58.26 2krx h GLU 48 Cb 0.91 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.99 2krx h GLU 48 CO 0.07 0.49 -0.24 -0.07 -1.00 0.00 0.00 179.01 178.26 2krx h LEU 49 N 0.76 0.00 0.00 1.33 3.38 -1.79 -2.37 115.31 116.62 2krx h LEU 49 Ca 0.28 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.25 2krx h LEU 49 Cb 0.16 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.91 2krx h LEU 49 CO -0.09 0.24 -0.01 1.56 0.09 0.00 0.00 178.44 180.23 2krx h GLN 50 N 0.00 0.00 0.01 1.13 4.20 -0.99 -2.97 115.11 116.49 2krx h GLN 50 Ca -0.00 0.00 -0.23 0.00 0.06 0.00 0.00 58.65 58.48 2krx h GLN 50 Cb 0.92 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.66 2krx h GLN 50 CO 0.03 0.00 -1.17 0.87 -0.67 0.00 0.00 178.83 177.89 2krx h LYS 51 N 0.00 0.01 -6.89 1.46 1.57 -0.92 -3.45 116.57 108.35 2krx h LYS 51 Ca 0.00 -0.02 -0.49 0.00 -1.87 0.00 0.00 60.65 58.27 2krx h LYS 51 Cb 0.96 0.01 0.01 0.00 0.08 0.00 0.00 32.23 33.28 2krx h LYS 51 CO 0.00 0.90 0.41 -0.51 -0.57 0.00 0.00 179.45 179.68 2krx s LEU 52 N -6.59 4.34 -0.09 2.94 1.43 -0.93 -4.96 118.68 114.82 2krx s LEU 52 Ca -0.01 2.06 0.14 0.00 -1.03 0.00 0.00 54.13 55.29 2krx s LEU 52 Cb 0.09 -3.95 -0.21 0.00 0.03 0.00 0.00 46.19 42.16 2krx s LEU 52 CO 0.82 -0.26 0.18 -0.67 0.23 0.00 0.00 176.35 176.66 2krx n ASP 53 N 0.53 1.46 -4.78 2.29 2.03 -1.26 -4.91 116.55 111.90 2krx n ASP 53 Ca 0.02 0.00 -0.38 0.00 0.52 0.00 0.00 54.79 54.95 2krx n ASP 53 Cb 0.48 1.25 -0.06 0.00 -0.72 0.00 0.00 41.12 42.07 2krx n ASP 53 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 2krx s SER 54 N -4.31 6.88 0.05 1.67 0.01 -1.26 -5.00 113.70 111.73 2krx s SER 54 Ca -0.06 1.04 -0.25 0.00 1.31 0.00 0.00 55.95 57.99 2krx s SER 54 Cb 0.07 -2.31 -0.17 0.00 0.21 0.00 0.00 66.02 63.82 2krx s SER 54 CO 0.61 0.18 1.55 0.25 0.41 0.00 0.00 173.24 176.24 2krx h LEU 55 N 5.42 -0.07 -1.54 2.44 5.85 -1.98 -2.62 115.31 122.82 2krx h LEU 55 Ca -0.47 -0.16 0.08 0.00 0.84 0.00 0.00 57.88 58.17 2krx h LEU 55 Cb 1.20 0.02 -0.04 0.00 0.37 0.00 0.00 40.66 42.21 2krx h LEU 55 CO 0.68 0.12 0.42 1.55 -0.34 0.00 0.00 178.44 180.86 2krx h PRO 56 N -0.26 0.53 -0.65 5.25 0.13 -1.95 -2.14 132.00 132.92 2krx h PRO 56 Ca -0.01 -0.03 -0.08 0.00 -0.87 0.00 0.00 66.00 65.01 2krx h PRO 56 Cb 0.23 -0.12 -0.03 0.00 0.13 0.00 0.00 31.00 31.21 2krx h PRO 56 CO 0.01 0.35 0.09 0.00 -0.23 0.00 0.00 178.00 178.22 2krx h ALA 57 N 1.67 0.93 0.59 -0.56 0.00 -1.93 0.22 119.26 120.17 2krx h ALA 57 Ca 0.28 -0.28 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 2krx h ALA 57 Cb 0.39 -0.25 0.01 0.00 0.00 0.00 0.00 17.79 17.94 2krx h ALA 57 CO -0.09 0.66 -0.28 1.96 0.00 0.00 0.00 179.25 181.50 2krx h GLN 58 N 1.01 -0.76 -0.20 0.00 4.20 -1.02 -1.27 115.11 117.06 2krx h GLN 58 Ca 0.20 0.05 -0.05 0.00 0.06 0.00 0.00 58.65 58.91 2krx h GLN 58 Cb 0.45 0.17 -0.01 0.00 0.30 0.00 0.00 27.48 28.40 2krx h GLN 58 CO 0.02 -0.50 -0.08 0.00 -0.67 0.00 0.00 178.83 177.60 2krx h ALA 59 N -0.42 1.49 -0.57 3.87 0.00 -1.40 -1.86 119.26 120.38 2krx h ALA 59 Ca -0.08 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 2krx h ALA 59 Cb 0.62 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.28 2krx h ALA 59 CO 0.13 0.36 0.16 0.37 0.00 0.00 0.00 179.25 180.27 2krx h GLN 60 N 0.30 0.86 0.00 0.00 5.75 -0.37 -2.21 115.11 119.45 2krx h GLN 60 Ca 0.06 -0.17 -0.11 0.00 -0.15 0.00 0.00 58.65 58.29 2krx h GLN 60 Cb 0.33 -0.13 -0.02 0.00 1.07 0.00 0.00 27.48 28.73 2krx h GLN 60 CO 0.02 0.76 -0.50 1.25 -2.65 0.00 0.00 178.83 177.70 2krx h HIS 61 N 0.84 0.00 -0.01 3.99 2.76 -0.42 0.41 115.15 122.71 2krx h HIS 61 Ca 0.19 0.00 -0.00 0.00 -2.20 0.00 0.00 60.37 58.36 2krx h HIS 61 Cb 0.27 0.00 -0.00 0.00 1.55 0.00 0.00 27.41 29.23 2krx h HIS 61 CO 0.02 0.50 0.01 -0.07 -1.30 0.00 0.00 177.93 177.09 2krx h LEU 62 N 0.00 0.02 -0.99 0.26 3.38 -1.00 0.27 115.31 117.25 2krx h LEU 62 Ca -0.01 -0.09 -0.09 0.00 0.09 0.00 0.00 57.88 57.79 2krx h LEU 62 Cb 0.98 -0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.71 2krx h LEU 62 CO 0.07 0.10 -0.19 0.40 0.09 0.00 0.00 178.44 178.91 2krx h ILE 63 N -0.07 1.25 0.79 1.22 2.04 -1.16 -0.43 117.51 121.15 2krx h ILE 63 Ca 0.00 -1.16 -0.04 0.00 1.00 0.00 0.00 64.86 64.67 2krx h ILE 63 Cb 0.09 1.24 0.00 0.00 -0.74 0.00 0.00 36.82 37.41 2krx h ILE 63 CO -0.00 0.38 -0.43 -0.78 0.00 0.00 0.00 178.15 177.31 2krx h ASP 64 N 0.46 -1.06 -0.67 1.72 3.58 0.09 -3.42 116.42 117.12 2krx h ASP 64 Ca 0.08 0.05 -0.14 0.00 0.42 0.00 0.00 57.03 57.43 2krx h ASP 64 Cb 0.59 0.30 -0.15 0.00 1.72 0.00 0.00 39.33 41.79 2krx h ASP 64 CO 0.04 -0.70 -0.44 1.07 -2.88 0.00 0.00 179.24 176.34 2krx n THR 65 N -5.59 0.00 -4.01 2.25 5.66 0.06 -5.06 114.28 107.59 2krx n THR 65 Ca -0.15 -1.00 -0.13 0.00 -3.05 0.00 0.00 64.05 59.72 2krx n THR 65 Cb 0.46 1.06 -0.03 0.00 -1.55 0.00 0.00 70.33 70.28 2krx n THR 65 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 2krx s SER 66 N 0.31 0.57 0.00 1.09 0.01 -0.17 -4.82 113.70 110.69 2krx s SER 66 Ca 0.30 -1.33 0.00 0.00 1.31 0.00 0.00 55.95 56.22 2krx s SER 66 Cb 0.07 0.70 0.00 0.00 0.21 0.00 0.00 66.02 67.00 2krx s SER 66 CO -0.10 -1.38 0.00 0.00 0.41 0.00 0.00 173.24 172.17 2krx s GLU 68 N 3.93 3.10 0.13 0.00 1.03 -1.26 -4.95 118.70 120.68 2krx s GLU 68 Ca 0.00 -0.65 0.01 0.00 0.03 0.00 0.00 54.97 54.37 2krx s GLU 68 Cb 0.00 -2.65 -0.04 0.00 -0.80 0.00 0.00 34.13 30.64 2krx s GLU 68 CO 0.00 -0.14 -0.03 -0.48 -1.33 0.00 0.00 175.26 173.28 2krx s LEU 69 N -4.42 2.29 -0.23 1.83 2.34 -0.95 -5.03 118.68 114.51 2krx s LEU 69 Ca 0.47 -1.09 -0.17 0.00 0.06 0.00 0.00 54.13 53.40 2krx s LEU 69 Cb -0.10 -0.02 -0.03 0.00 -0.56 0.00 0.00 46.19 45.48 2krx s LEU 69 CO 0.36 -0.54 0.45 -1.81 -1.06 0.00 0.00 176.35 173.75 2krx s ASP 70 N -3.09 6.42 0.00 1.48 1.11 -1.26 -0.93 116.67 120.40 2krx s ASP 70 Ca 0.17 0.50 0.29 0.00 0.18 0.00 0.00 52.55 53.69 2krx s ASP 70 Cb 0.06 -2.25 1.19 0.00 1.07 0.00 0.00 42.92 42.99 2krx s ASP 70 CO -0.01 -0.18 1.83 1.33 1.18 0.00 0.00 175.17 179.32 2krx n VAL 71 N 4.79 0.00 0.00 -1.27 0.24 -1.17 -4.93 118.33 115.99 2krx n VAL 71 Ca -0.06 -0.11 0.00 0.00 -2.04 0.00 0.00 64.34 62.13 2krx n VAL 71 Cb 0.50 0.07 0.00 0.00 -1.47 0.00 0.00 33.84 32.95 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 1.23 0.64 2.68 7.63 0.00 -1.19 -4.85 105.19 111.32 2krx n GLY 72 Ca 0.16 -2.10 -0.06 0.00 0.00 0.00 0.00 46.02 44.02 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 1.14 -0.09 0.00 4.61 0.00 -1.26 -1.79 120.51 123.12 2krx n ALA 73 Ca 0.00 0.09 0.00 0.00 0.00 0.00 0.00 53.44 53.53 2krx n ALA 73 Cb 0.00 -1.37 0.00 0.00 0.00 0.00 0.00 19.45 18.08 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 -0.24 3.05 3.99 0.00 0.00 -1.26 -5.04 105.19 105.69 2krx n GLY 74 Ca -0.06 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.70 2.26 0.22 1.61 -2.85 -0.74 -5.05 119.74 114.49 2krx s LYS 75 Ca 0.00 -1.01 -0.02 0.00 -1.00 0.00 0.00 55.97 53.95 2krx s LYS 75 Cb 0.00 -2.47 -0.03 0.00 -2.06 0.00 0.00 37.83 33.26 2krx s LYS 75 CO 0.00 -0.93 0.19 1.52 0.10 0.00 0.00 175.35 176.22 2krx s TYR 76 N -2.85 1.13 -0.09 1.78 -0.85 -1.26 -3.05 117.35 112.17 2krx s TYR 76 Ca 0.60 -1.34 -0.02 0.00 -0.52 0.00 0.00 57.07 55.80 2krx s TYR 76 Cb -0.08 -0.49 0.03 0.00 0.38 0.00 0.00 41.96 41.80 2krx s TYR 76 CO 0.40 -0.71 0.01 -1.17 -1.52 0.00 0.00 175.55 172.56 2krx s LEU 77 N -3.17 0.62 0.07 -3.49 2.96 -0.11 -3.82 118.68 111.74 2krx s LEU 77 Ca 0.37 -0.17 0.06 0.00 -0.22 0.00 0.00 54.13 54.17 2krx s LEU 77 Cb 0.06 -0.43 -0.03 0.00 0.50 0.00 0.00 46.19 46.28 2krx s LEU 77 CO 0.13 -0.21 -0.15 0.00 -1.32 0.00 0.00 176.35 174.79 2krx s GLN 78 N 1.98 0.89 -0.04 1.98 -2.07 -1.12 -2.24 119.66 119.03 2krx s GLN 78 Ca 0.04 -0.97 -0.10 0.00 -1.82 0.00 0.00 55.36 52.51 2krx s GLN 78 Cb -0.13 -0.94 0.02 0.00 -1.09 0.00 0.00 33.01 30.87 2krx s GLN 78 CO -0.06 0.21 0.24 1.67 -1.32 0.00 0.00 175.29 176.04 2krx s TRP 79 N -1.21 -0.16 0.00 9.60 -2.14 -1.26 -0.09 118.94 123.68 2krx s TRP 79 Ca -0.00 0.31 -0.01 0.00 2.66 0.00 0.00 56.10 59.06 2krx s TRP 79 Cb -0.10 0.06 -0.01 0.00 -3.10 0.00 0.00 33.47 30.32 2krx s TRP 79 CO 0.03 -0.27 0.01 1.52 -2.66 0.00 0.00 176.95 175.58 2krx s TYR 80 N -0.79 0.07 -0.19 1.66 1.13 -0.90 -4.94 117.35 113.39 2krx s TYR 80 Ca -0.09 -0.15 -0.11 0.00 -1.41 0.00 0.00 57.07 55.31 2krx s TYR 80 Cb -0.05 -0.06 -0.05 0.00 -1.10 0.00 0.00 41.96 40.70 2krx s TYR 80 CO 0.02 -0.08 0.19 0.00 -2.51 0.00 0.00 175.55 173.17 2krx s ALA 81 N -0.54 3.65 -0.57 9.51 0.00 -1.26 -0.24 121.76 132.30 2krx s ALA 81 Ca -0.06 -0.61 -0.22 0.00 0.00 0.00 0.00 51.96 51.06 2krx s ALA 81 Cb -0.04 -2.26 0.06 0.00 0.00 0.00 0.00 23.12 20.88 2krx s ALA 81 CO -0.00 0.11 0.86 0.14 0.00 0.00 0.00 175.76 176.87 2krx s VAL 82 N 0.45 4.50 0.05 0.00 -7.23 -1.18 -4.98 120.40 112.01 2krx s VAL 82 Ca 0.11 -0.14 0.08 0.00 -1.81 0.00 0.00 61.98 60.22 2krx s VAL 82 Cb -0.12 -4.52 -0.03 0.00 0.56 0.00 0.00 36.38 32.27 2krx s VAL 82 CO 0.00 -1.14 -0.21 -0.13 -0.31 0.00 0.00 175.10 173.31 2krx s ARG 83 N 3.61 1.40 -0.30 4.82 1.81 -1.26 -4.76 118.95 124.27 2krx s ARG 83 Ca 0.24 -0.98 -0.03 0.00 -1.72 0.00 0.00 55.73 53.24 2krx s ARG 83 Cb -0.16 -1.54 0.00 0.00 -0.45 0.00 0.00 34.95 32.80 2krx s ARG 83 CO 0.14 0.39 0.09 1.28 -0.68 0.00 0.00 175.30 176.52 2krx n LEU 84 N 1.76 -7.58 -3.65 2.53 4.77 -1.26 -4.82 117.00 108.75 2krx n LEU 84 Ca -0.17 1.22 -0.41 0.00 -0.03 0.00 0.00 56.01 56.61 2krx n LEU 84 Cb 0.53 -3.19 -0.01 0.00 -2.33 0.00 0.00 43.42 38.43 2krx n LEU 84 CO 0.23 -2.93 2.71 1.21 -1.33 0.00 0.00 177.39 177.28 2krx n GLU 85 N 0.62 3.25 0.07 3.23 4.07 -1.26 -4.63 120.64 125.98 2krx n GLU 85 Ca 0.01 -2.71 0.13 0.00 -0.06 0.00 0.00 57.16 54.53 2krx n GLU 85 Cb 0.11 -3.09 0.47 0.00 -0.06 0.00 0.00 31.44 28.87 2krx n GLU 85 CO 0.00 0.00 0.00 1.63 -0.06 0.00 0.00 177.13 178.70 2krx n LYS 86 N 4.97 0.16 -3.08 5.31 4.76 -1.26 -2.87 118.16 126.15 2krx n LYS 86 Ca 0.56 0.19 -0.43 0.00 -2.87 0.00 0.00 58.31 55.76 2krx n LYS 86 Cb 0.34 -1.71 -0.06 0.00 -1.84 0.00 0.00 35.03 31.76 2krx n LYS 86 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 2krx s LEU 87 N -3.99 4.40 0.00 -0.35 2.96 -1.26 -4.18 118.68 116.25 2krx s LEU 87 Ca 0.10 -0.18 0.00 0.00 -0.22 0.00 0.00 54.13 53.83 2krx s LEU 87 Cb 0.14 -2.78 0.00 0.00 0.50 0.00 0.00 46.19 44.04 2krx s LEU 87 CO 0.53 -0.76 0.00 1.21 -1.32 0.00 0.00 176.35 176.01 2krx n GLU 88 N 6.29 0.00 -2.84 1.98 2.13 -1.26 -4.05 120.64 122.88 2krx n GLU 88 Ca -0.01 0.00 -0.01 0.00 0.66 0.00 0.00 57.16 57.80 2krx n GLU 88 Cb 0.48 -1.12 0.00 0.00 0.27 0.00 0.00 31.44 31.07 2krx n GLU 88 CO 0.00 0.00 0.00 0.72 -0.41 0.00 0.00 177.13 177.44 2krx n HIS 89 N -1.15 -2.52 -3.56 4.31 8.25 -1.14 -5.00 115.22 114.42 2krx n HIS 89 Ca 0.00 0.96 -0.37 0.00 -0.26 0.00 0.00 57.72 58.05 2krx n HIS 89 Cb 0.00 -3.74 -0.08 0.00 1.12 0.00 0.00 29.99 27.29 2krx n HIS 89 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2krx s HIS 90 N -3.02 3.38 0.72 4.41 2.46 -1.25 -5.08 115.29 116.91 2krx s HIS 90 Ca 0.03 0.45 -0.06 0.00 0.47 0.00 0.00 55.06 55.95 2krx s HIS 90 Cb -0.00 -2.35 0.08 0.00 -0.13 0.00 0.00 32.58 30.18 2krx s HIS 90 CO 0.64 0.12 1.02 -1.01 -2.47 0.00 0.00 174.74 173.04 2krx s HIS 91 N 0.88 2.57 0.47 3.88 3.76 -1.26 -4.88 115.29 120.70 2krx s HIS 91 Ca 0.13 0.27 -0.22 0.00 -0.15 0.00 0.00 55.06 55.09 2krx s HIS 91 Cb -0.13 -3.22 -0.07 0.00 1.11 0.00 0.00 32.58 30.27 2krx s HIS 91 CO 0.04 -1.53 1.16 -3.38 -0.85 0.00 0.00 174.74 170.19 2krx s HIS 92 N -3.25 2.84 0.08 1.40 -3.43 -1.26 -4.96 115.29 106.72 2krx s HIS 92 Ca 0.62 1.53 -0.29 0.00 -0.80 0.00 0.00 55.06 56.12 2krx s HIS 92 Cb -0.09 -3.37 -0.15 0.00 -1.43 0.00 0.00 32.58 27.53 2krx s HIS 92 CO 0.45 -1.53 1.65 0.45 -2.00 0.00 0.00 174.74 173.76 2krx h HIS 93 N 1.93 -0.63 -0.00 0.38 -0.00 -2.07 -3.57 115.15 111.19 2krx h HIS 93 Ca -0.49 -0.01 0.00 0.00 -0.00 0.00 0.00 60.37 59.87 2krx h HIS 93 Cb 1.25 0.22 0.00 0.00 -0.00 0.00 0.00 27.41 28.88 2krx h HIS 93 CO 0.53 -0.37 0.00 0.72 -0.00 0.00 0.00 177.93 178.81