#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx h PRO 2 N 0.00 -0.27 -6.38 3.17 0.11 -2.06 -3.47 132.00 123.10 2krx h PRO 2 Ca 0.00 0.02 -0.65 0.00 0.11 0.00 0.00 66.00 65.48 2krx h PRO 2 Cb 0.00 0.06 -0.12 0.00 0.11 0.00 0.00 31.00 31.05 2krx h PRO 2 CO 0.00 -0.18 -0.67 0.16 -0.21 0.00 0.00 178.00 177.09 2krx s ASP 3 N -4.07 4.92 0.26 -2.05 -4.77 -1.26 -5.03 116.67 104.67 2krx s ASP 3 Ca -0.04 -0.22 0.13 0.00 -3.30 0.00 0.00 52.55 49.12 2krx s ASP 3 Cb 0.00 -1.13 0.20 0.00 -1.09 0.00 0.00 42.92 40.90 2krx s ASP 3 CO 0.12 0.17 1.50 1.55 0.70 0.00 0.00 175.17 179.22 2krx h PRO 4 N 3.43 0.00 -2.08 2.11 0.13 -2.08 -3.34 132.00 130.17 2krx h PRO 4 Ca -0.48 0.00 -0.77 0.00 -0.87 0.00 0.00 66.00 63.88 2krx h PRO 4 Cb 1.17 0.00 -0.28 0.00 0.13 0.00 0.00 31.00 32.01 2krx h PRO 4 CO 0.58 0.61 0.90 -0.11 -0.23 0.00 0.00 178.00 179.75 2krx n LEU 5 N -3.41 7.21 0.00 1.56 7.94 -1.26 -4.68 117.00 124.36 2krx n LEU 5 Ca 0.00 -5.09 0.08 0.00 -1.11 0.00 0.00 56.01 49.89 2krx n LEU 5 Cb 0.71 -1.05 0.43 0.00 0.53 0.00 0.00 43.42 44.04 2krx n LEU 5 CO 0.41 1.91 0.72 1.15 -1.11 0.00 0.00 177.39 180.48 2krx n MET 6 N -0.35 0.32 -0.08 1.96 0.00 -1.26 -2.61 117.12 115.09 2krx n MET 6 Ca 0.50 0.09 -0.23 0.00 0.00 0.00 0.00 57.70 58.06 2krx n MET 6 Cb 0.27 -1.50 -0.12 0.00 0.00 0.00 0.00 33.22 31.87 2krx n MET 6 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 175.97 176.63 2krx n TYR 7 N -1.20 0.72 -2.26 3.17 4.01 -1.26 -4.98 117.16 115.35 2krx n TYR 7 Ca 0.09 0.23 -0.19 0.00 -0.16 0.00 0.00 57.90 57.87 2krx n TYR 7 Cb 0.11 -1.08 -0.02 0.00 -0.31 0.00 0.00 39.34 38.03 2krx n TYR 7 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 2krx n GLN 8 N -3.92 -1.73 -2.65 -0.72 6.02 -1.07 -4.93 117.38 108.37 2krx n GLN 8 Ca -0.39 0.96 -0.43 0.00 -0.01 0.00 0.00 57.00 57.14 2krx n GLN 8 Cb 0.88 -5.57 -0.03 0.00 1.02 0.00 0.00 30.24 26.55 2krx n GLN 8 CO 0.00 0.00 0.00 -0.65 -1.01 0.00 0.00 177.06 175.40 2krx s GLN 9 N -4.80 3.60 0.80 -1.09 -0.21 -1.26 -4.99 119.66 111.70 2krx s GLN 9 Ca 0.00 0.34 -0.07 0.00 0.02 0.00 0.00 55.36 55.65 2krx s GLN 9 Cb 0.00 -3.95 0.14 0.00 1.00 0.00 0.00 33.01 30.20 2krx s GLN 9 CO 0.00 -1.44 1.11 0.34 -2.12 0.00 0.00 175.29 173.17 2krx s ASP 10 N 2.59 4.01 -0.05 5.90 -1.08 -1.26 -4.75 116.67 122.02 2krx s ASP 10 Ca 0.43 -0.02 0.05 0.00 -0.52 0.00 0.00 52.55 52.50 2krx s ASP 10 Cb -0.08 -0.30 -0.01 0.00 -1.46 0.00 0.00 42.92 41.08 2krx s ASP 10 CO 0.28 -2.11 -0.21 0.54 0.52 0.00 0.00 175.17 174.19 2krx s ASN 11 N -4.75 2.63 -0.04 -0.34 6.03 -1.26 -1.66 114.94 115.55 2krx s ASN 11 Ca 0.68 -0.43 0.05 0.00 -1.03 0.00 0.00 52.86 52.12 2krx s ASN 11 Cb -0.06 -0.71 -0.01 0.00 -3.03 0.00 0.00 41.25 37.45 2krx s ASN 11 CO 0.47 0.20 -0.18 -0.36 -2.03 0.00 0.00 177.10 175.20 2krx s PHE 12 N -0.08 1.79 -0.56 1.54 0.08 0.14 -3.41 117.98 117.49 2krx s PHE 12 Ca -0.03 -0.49 -0.23 0.00 0.12 0.00 0.00 56.93 56.29 2krx s PHE 12 Cb -0.13 -1.20 0.05 0.00 -0.57 0.00 0.00 43.02 41.17 2krx s PHE 12 CO 0.03 -0.15 0.91 0.14 -0.10 0.00 0.00 175.22 176.05 2krx s VAL 13 N -0.06 4.43 -0.02 -0.44 -7.23 0.08 -0.39 120.40 116.78 2krx s VAL 13 Ca -0.02 0.14 -0.22 0.00 -1.81 0.00 0.00 61.98 60.07 2krx s VAL 13 Cb -0.11 -4.53 -0.05 0.00 0.56 0.00 0.00 36.38 32.25 2krx s VAL 13 CO 0.02 -1.11 0.63 -0.69 -0.31 0.00 0.00 175.10 173.64 2krx s VAL 14 N 3.82 4.95 -0.29 1.32 1.01 0.83 -3.17 120.40 128.87 2krx s VAL 14 Ca 0.28 1.32 0.03 0.00 0.00 0.00 0.00 61.98 63.61 2krx s VAL 14 Cb -0.14 -3.97 0.07 0.00 0.00 0.00 0.00 36.38 32.34 2krx s VAL 14 CO 0.18 0.36 -0.05 -0.76 0.00 0.00 0.00 175.10 174.82 2krx s LEU 15 N 0.15 3.87 0.11 3.92 1.43 0.13 -0.45 118.68 127.85 2krx s LEU 15 Ca 0.33 -1.60 0.03 0.00 -1.03 0.00 0.00 54.13 51.87 2krx s LEU 15 Cb -0.18 -1.59 -0.04 0.00 0.03 0.00 0.00 46.19 44.41 2krx s LEU 15 CO 0.18 -0.25 0.12 -1.61 0.23 0.00 0.00 176.35 175.01 2krx s GLU 16 N 1.06 2.96 0.31 1.70 2.02 -0.89 -1.60 118.70 124.26 2krx s GLU 16 Ca -0.03 -0.73 0.02 0.00 0.02 0.00 0.00 54.97 54.25 2krx s GLU 16 Cb -0.20 -2.73 0.52 0.00 0.10 0.00 0.00 34.13 31.82 2krx s GLU 16 CO -0.05 0.54 1.84 1.15 0.02 0.00 0.00 175.26 178.75 2krx h THR 17 N 2.29 1.21 0.33 3.63 2.02 -1.90 -2.85 112.91 117.65 2krx h THR 17 Ca -0.47 -0.86 -0.02 0.00 0.77 0.00 0.00 66.41 65.84 2krx h THR 17 Cb 1.18 0.92 0.00 0.00 -1.74 0.00 0.00 68.15 68.52 2krx h THR 17 CO 0.66 0.30 -0.16 0.78 0.37 0.00 0.00 175.52 177.47 2krx h ASN 18 N 0.58 -0.37 -3.54 4.18 -0.26 -1.94 -3.42 115.58 110.80 2krx h ASN 18 Ca 0.12 0.01 -0.69 0.00 -0.56 0.00 0.00 56.30 55.19 2krx h ASN 18 Cb 0.37 0.10 -0.36 0.00 -1.06 0.00 0.00 38.32 37.37 2krx h ASN 18 CO 0.01 0.02 -0.58 -1.58 -1.06 0.00 0.00 177.43 174.25 2krx s GLN 19 N -3.00 1.91 -0.02 0.81 -0.44 -1.22 -5.09 119.66 112.61 2krx s GLN 19 Ca -0.06 -1.85 -0.30 0.00 -2.50 0.00 0.00 55.36 50.64 2krx s GLN 19 Cb 0.01 -3.52 -0.03 0.00 -1.64 0.00 0.00 33.01 27.83 2krx s GLN 19 CO 0.19 -1.05 1.04 -2.14 0.50 0.00 0.00 175.29 173.83 2krx s PRO 20 N 1.06 4.49 -0.11 1.67 0.02 -1.08 -2.10 135.00 138.95 2krx s PRO 20 Ca 0.09 1.49 -0.04 0.00 0.02 0.00 0.00 61.00 62.56 2krx s PRO 20 Cb -0.22 -3.47 0.01 0.00 0.02 0.00 0.00 34.50 30.84 2krx s PRO 20 CO -0.05 -0.19 0.07 -1.91 -0.33 0.00 0.00 177.00 174.60 2krx n GLU 21 N 4.32 -1.97 -3.68 5.54 2.13 -1.06 -4.91 120.64 121.00 2krx n GLU 21 Ca 0.08 1.78 -0.18 0.00 0.66 0.00 0.00 57.16 59.49 2krx n GLU 21 Cb 0.49 -2.99 -0.17 0.00 0.27 0.00 0.00 31.44 29.04 2krx n GLU 21 CO 0.00 0.00 0.00 -1.14 -0.41 0.00 0.00 177.13 175.58 2krx s GLN 22 N -0.81 -0.02 -0.34 5.31 2.00 0.41 -4.95 119.66 121.25 2krx s GLN 22 Ca -0.08 0.45 -0.26 0.00 -2.00 0.00 0.00 55.36 53.47 2krx s GLN 22 Cb 0.01 -0.38 0.01 0.00 0.80 0.00 0.00 33.01 33.45 2krx s GLN 22 CO 0.38 -0.30 0.91 -0.59 -0.50 0.00 0.00 175.29 175.19 2krx s PHE 23 N 2.11 3.13 0.09 1.67 -0.71 -1.26 -0.12 117.98 122.89 2krx s PHE 23 Ca 0.03 0.86 0.07 0.00 -1.04 0.00 0.00 56.93 56.84 2krx s PHE 23 Cb -0.12 -3.54 -0.04 0.00 -1.21 0.00 0.00 43.02 38.11 2krx s PHE 23 CO -0.04 -0.74 -0.11 -0.51 -1.34 0.00 0.00 175.22 172.47 2krx s LEU 24 N 3.36 2.99 0.83 -1.99 1.43 0.48 -4.91 118.68 120.87 2krx s LEU 24 Ca 0.38 -0.39 -0.10 0.00 -1.03 0.00 0.00 54.13 53.00 2krx s LEU 24 Cb -0.13 -1.78 0.14 0.00 0.03 0.00 0.00 46.19 44.45 2krx s LEU 24 CO 0.16 0.19 1.15 0.42 0.23 0.00 0.00 176.35 178.51 2krx s THR 25 N -1.17 2.10 0.23 5.49 -4.23 -1.26 0.26 115.64 117.07 2krx s THR 25 Ca 0.20 -0.21 -0.06 0.00 -1.18 0.00 0.00 61.69 60.44 2krx s THR 25 Cb -0.11 -2.89 0.18 0.00 1.34 0.00 0.00 72.50 71.02 2krx s THR 25 CO 0.12 0.00 1.78 0.74 -0.54 0.00 0.00 174.62 176.72 2krx h THR 26 N -1.06 0.85 -0.09 3.99 2.02 -1.61 -0.45 112.91 116.57 2krx h THR 26 Ca -0.43 -0.22 -0.06 0.00 0.77 0.00 0.00 66.41 66.48 2krx h THR 26 Cb 1.27 0.17 0.00 0.00 -1.74 0.00 0.00 68.15 67.85 2krx h THR 26 CO 0.47 0.11 -0.18 0.40 0.37 0.00 0.00 175.52 176.70 2krx h ILE 27 N 0.63 1.40 -0.94 3.11 1.08 -1.94 -0.84 117.51 120.01 2krx h ILE 27 Ca 0.36 -1.48 0.06 0.00 -0.39 0.00 0.00 64.86 63.41 2krx h ILE 27 Cb 0.37 2.16 -0.06 0.00 -3.07 0.00 0.00 36.82 36.22 2krx h ILE 27 CO -0.27 0.42 0.60 -0.33 -0.69 0.00 0.00 178.15 177.88 2krx h GLU 28 N -0.20 1.06 -0.12 2.37 3.07 -1.87 -0.57 114.58 118.34 2krx h GLU 28 Ca 0.00 -0.06 -0.18 0.00 -0.50 0.00 0.00 59.36 58.62 2krx h GLU 28 Cb 0.76 -0.24 -0.00 0.00 -0.84 0.00 0.00 28.75 28.43 2krx h GLU 28 CO 0.04 0.70 -0.69 1.25 -1.40 0.00 0.00 179.01 178.91 2krx h LEU 29 N 1.09 0.57 0.35 1.33 5.85 -1.06 -2.30 115.31 121.14 2krx h LEU 29 Ca 0.40 -0.36 -0.00 0.00 0.84 0.00 0.00 57.88 58.77 2krx h LEU 29 Cb 0.15 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 40.99 2krx h LEU 29 CO -0.17 1.10 -0.38 -0.07 -0.34 0.00 0.00 178.44 178.58 2krx h LEU 30 N 0.35 -1.04 -1.73 2.25 3.38 -0.15 0.12 115.31 118.48 2krx h LEU 30 Ca -0.02 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.01 2krx h LEU 30 Cb 1.26 0.35 -0.00 0.00 0.09 0.00 0.00 40.66 42.36 2krx h LEU 30 CO 0.12 -0.52 -0.09 -0.33 0.09 0.00 0.00 178.44 177.71 2krx h GLU 31 N -0.76 0.05 -0.08 1.13 5.08 -1.16 0.37 114.58 119.22 2krx h GLU 31 Ca -0.02 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.31 2krx h GLU 31 Cb 0.69 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 29.93 2krx h GLU 31 CO -0.08 0.15 -0.03 -0.22 -1.00 0.00 0.00 179.01 177.83 2krx h LYS 32 N 0.05 0.15 -0.59 2.33 3.64 -1.06 -2.88 116.57 118.21 2krx h LYS 32 Ca 0.01 -0.06 -0.09 0.00 -1.27 0.00 0.00 60.65 59.24 2krx h LYS 32 Cb 0.20 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.99 2krx h LYS 32 CO 0.01 0.51 0.01 -0.07 -2.27 0.00 0.00 179.45 177.64 2krx h LEU 33 N -0.21 0.99 -0.61 5.20 3.38 0.12 -2.34 115.31 121.85 2krx h LEU 33 Ca 0.02 -0.27 0.05 0.00 0.09 0.00 0.00 57.88 57.76 2krx h LEU 33 Cb 0.46 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.89 2krx h LEU 33 CO 0.01 1.04 0.35 0.11 0.09 0.00 0.00 178.44 180.03 2krx h LYS 34 N 0.94 0.64 -0.10 1.13 1.57 -0.30 0.46 116.57 120.91 2krx h LYS 34 Ca 0.17 -0.04 -0.17 0.00 -1.87 0.00 0.00 60.65 58.74 2krx h LYS 34 Cb 0.53 -0.14 0.01 0.00 0.08 0.00 0.00 32.23 32.70 2krx h LYS 34 CO 0.03 0.42 -0.62 0.78 -0.57 0.00 0.00 179.45 179.49 2krx h GLY 35 N 0.66 0.66 0.86 3.86 0.00 -1.44 -0.55 103.07 107.11 2krx h GLY 35 Ca 0.27 -0.96 0.03 0.00 0.00 0.00 0.00 47.33 46.67 2krx h GLY 35 CO -0.15 0.85 0.40 -2.09 0.00 0.00 0.00 176.54 175.55 2krx h GLU 36 N 0.23 0.75 -0.26 4.80 4.57 -1.15 -2.66 114.58 120.87 2krx h GLU 36 Ca -0.05 -0.05 -0.14 0.00 -1.18 0.00 0.00 59.36 57.95 2krx h GLU 36 Cb 1.26 -0.17 -0.00 0.00 -0.16 0.00 0.00 28.75 29.68 2krx h GLU 36 CO 0.13 0.50 -0.37 1.25 -1.18 0.00 0.00 179.01 179.34 2krx h LEU 37 N 0.78 0.78 -1.48 1.64 5.85 -0.02 -3.04 115.31 119.81 2krx h LEU 37 Ca 0.26 -0.51 -0.03 0.00 0.84 0.00 0.00 57.88 58.44 2krx h LEU 37 Cb 0.03 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 40.83 2krx h LEU 37 CO -0.11 1.13 -0.14 1.05 -0.34 0.00 0.00 178.44 180.03 2krx h GLU 38 N 0.44 0.00 -0.12 1.25 4.11 -0.91 0.01 114.58 119.38 2krx h GLU 38 Ca 0.03 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.46 2krx h GLU 38 Cb 0.96 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.21 2krx h GLU 38 CO 0.09 0.14 0.00 0.36 0.07 0.00 0.00 179.01 179.67 2krx n LYS 39 N -3.38 1.91 -3.13 1.06 2.85 -1.02 -4.84 118.16 111.61 2krx n LYS 39 Ca -0.00 -1.35 -0.35 0.00 -1.05 0.00 0.00 58.31 55.56 2krx n LYS 39 Cb 0.34 -1.45 -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 -1.87 4.62 0.17 0.58 1.09 -0.01 -5.01 121.20 120.76 2krx s ILE 40 Ca 0.35 1.18 -0.32 0.00 -1.10 0.00 0.00 60.65 60.75 2krx s ILE 40 Cb 0.20 -3.80 -0.12 0.00 -1.06 0.00 0.00 42.46 37.68 2krx s ILE 40 CO 0.30 0.14 1.75 -1.20 -0.10 0.00 0.00 174.94 175.84 2krx n SER 41 N 0.53 3.93 0.20 3.58 7.64 -1.26 -4.85 113.62 123.38 2krx n SER 41 Ca -0.01 1.04 0.15 0.00 1.01 0.00 0.00 58.87 61.05 2krx n SER 41 Cb 0.51 -1.55 0.62 0.00 -1.01 0.00 0.00 64.21 62.79 2krx n SER 41 CO 0.00 0.00 0.00 -0.26 -3.01 0.00 0.00 175.04 171.77 2krx h PHE 42 N 7.36 0.00 -0.58 1.43 0.04 -1.92 0.93 116.94 124.20 2krx h PHE 42 Ca -0.44 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.33 2krx h PHE 42 Cb 1.21 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.36 2krx h PHE 42 CO 0.69 0.00 0.00 -1.13 -0.60 0.00 0.00 178.31 177.27 2krx n SER 43 N -2.61 3.11 -0.03 2.17 3.41 -1.26 -4.14 113.62 114.27 2krx n SER 43 Ca 0.01 -2.01 -0.03 0.00 -0.26 0.00 0.00 58.87 56.57 2krx n SER 43 Cb 0.23 -0.39 -0.04 0.00 -0.26 0.00 0.00 64.21 63.75 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 1.18 3.60 -4.75 4.04 2.03 0.26 -5.04 116.55 117.87 2krx n ASP 44 Ca 0.19 -0.01 -0.35 0.00 0.52 0.00 0.00 54.79 55.14 2krx n ASP 44 Cb 0.49 0.39 0.05 0.00 -0.72 0.00 0.00 41.12 41.33 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 -4.73 3.55 0.90 -2.67 0.05 -0.87 -4.97 118.68 109.95 2krx s LEU 45 Ca -0.05 2.31 -0.13 0.00 0.05 0.00 0.00 54.13 56.31 2krx s LEU 45 Cb 0.02 -4.59 0.05 0.00 -2.05 0.00 0.00 46.19 39.62 2krx s LEU 45 CO 0.20 -1.72 0.61 -2.65 -0.55 0.00 0.00 176.35 172.24 2krx n PRO 46 N -1.95 -0.19 0.21 1.48 -0.02 -1.26 -4.81 135.00 128.45 2krx n PRO 46 Ca 0.13 -0.01 0.06 0.00 -2.02 0.00 0.00 63.50 61.66 2krx n PRO 46 Cb 0.50 -1.99 0.46 0.00 -0.02 0.00 0.00 33.50 32.45 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 -1.39 0.00 -0.75 2.45 5.85 -1.99 -1.73 115.31 117.74 2krx h LEU 47 Ca -0.44 0.00 0.14 0.00 0.84 0.00 0.00 57.88 58.42 2krx h LEU 47 Cb 1.29 0.00 -0.10 0.00 0.37 0.00 0.00 40.66 42.23 2krx h LEU 47 CO 0.37 0.28 0.30 -0.33 -0.34 0.00 0.00 178.44 178.73 2krx h GLU 48 N 0.00 0.43 0.00 1.25 4.39 -2.00 -0.30 114.58 118.35 2krx h GLU 48 Ca -0.00 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.65 2krx h GLU 48 Cb 0.56 -0.10 -0.00 0.00 -0.10 0.00 0.00 28.75 29.11 2krx h GLU 48 CO 0.04 0.28 -0.10 -0.07 -1.16 0.00 0.00 179.01 178.00 2krx h LEU 49 N 0.44 0.00 -0.24 1.33 3.38 -1.66 -2.67 115.31 115.89 2krx h LEU 49 Ca 0.41 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 58.29 2krx h LEU 49 Cb 0.63 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.37 2krx h LEU 49 CO -0.41 0.10 -0.46 1.56 0.09 0.00 0.00 178.44 179.33 2krx h GLN 50 N 0.00 0.00 0.11 1.13 4.20 -0.88 -3.13 115.11 116.54 2krx h GLN 50 Ca -0.00 0.00 -0.27 0.00 0.06 0.00 0.00 58.65 58.44 2krx h GLN 50 Cb 0.97 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.75 2krx h GLN 50 CO 0.01 0.46 -1.20 0.87 -0.67 0.00 0.00 178.83 178.30 2krx h LYS 51 N 0.00 0.26 -6.83 1.46 1.57 -0.97 -3.45 116.57 108.61 2krx h LYS 51 Ca -0.00 -0.43 -0.51 0.00 -1.87 0.00 0.00 60.65 57.84 2krx h LYS 51 Cb 1.25 0.16 0.02 0.00 0.08 0.00 0.00 32.23 33.74 2krx h LYS 51 CO 0.06 1.19 0.49 -0.51 -0.57 0.00 0.00 179.45 180.12 2krx s LEU 52 N -7.16 4.50 -0.16 2.94 1.43 -1.02 -4.96 118.68 114.25 2krx s LEU 52 Ca -0.04 2.31 0.19 0.00 -1.03 0.00 0.00 54.13 55.56 2krx s LEU 52 Cb 0.07 -3.67 -0.27 0.00 0.03 0.00 0.00 46.19 42.35 2krx s LEU 52 CO 0.88 -0.23 0.15 -0.90 0.23 0.00 0.00 176.35 176.48 2krx n ASP 53 N 1.04 0.04 -4.74 2.29 5.75 -1.26 -4.89 116.55 114.77 2krx n ASP 53 Ca -0.00 0.00 -0.37 0.00 -0.01 0.00 0.00 54.79 54.40 2krx n ASP 53 Cb 0.45 1.20 -0.06 0.00 -1.03 0.00 0.00 41.12 41.67 2krx n ASP 53 CO 0.00 0.00 0.00 -0.44 -0.11 0.00 0.00 177.20 176.65 2krx s SER 54 N -5.28 6.61 0.17 -1.12 0.01 -1.26 -4.99 113.70 107.84 2krx s SER 54 Ca -0.10 0.73 -0.15 0.00 1.31 0.00 0.00 55.95 57.74 2krx s SER 54 Cb 0.08 -2.24 0.06 0.00 0.21 0.00 0.00 66.02 64.12 2krx s SER 54 CO 0.84 0.08 1.81 0.25 0.41 0.00 0.00 173.24 176.64 2krx h LEU 55 N 6.41 0.48 -0.99 2.44 5.85 -1.97 -0.80 115.31 126.71 2krx h LEU 55 Ca -0.43 -0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.33 2krx h LEU 55 Cb 1.18 -0.11 -0.06 0.00 0.37 0.00 0.00 40.66 42.05 2krx h LEU 55 CO 0.73 0.34 0.65 -0.65 -0.34 0.00 0.00 178.44 179.18 2krx h PRO 56 N 0.58 1.21 -0.65 5.25 0.11 -1.96 -1.90 132.00 134.64 2krx h PRO 56 Ca 0.18 -0.07 -0.06 0.00 0.11 0.00 0.00 66.00 66.15 2krx h PRO 56 Cb -0.02 -0.27 -0.03 0.00 0.11 0.00 0.00 31.00 30.79 2krx h PRO 56 CO -0.07 0.80 0.15 0.00 -0.21 0.00 0.00 178.00 178.68 2krx h ALA 57 N 1.41 1.05 -0.01 -0.75 0.00 -1.85 0.25 119.26 119.36 2krx h ALA 57 Ca 0.40 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 2krx h ALA 57 Cb 0.02 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.55 2krx h ALA 57 CO -0.13 0.63 0.00 1.96 0.00 0.00 0.00 179.25 181.71 2krx h GLN 58 N 0.98 0.01 -0.68 0.00 4.20 -0.61 0.16 115.11 119.17 2krx h GLN 58 Ca 0.21 -0.00 -0.07 0.00 0.06 0.00 0.00 58.65 58.84 2krx h GLN 58 Cb 0.35 -0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.10 2krx h GLN 58 CO 0.00 0.06 0.13 0.00 -0.67 0.00 0.00 178.83 178.35 2krx h ALA 59 N 0.95 0.90 -0.75 3.87 0.00 -1.13 -2.21 119.26 120.89 2krx h ALA 59 Ca 0.00 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.62 2krx h ALA 59 Cb 0.05 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 2krx h ALA 59 CO -0.00 0.65 0.34 0.37 0.00 0.00 0.00 179.25 180.60 2krx h GLN 60 N 1.03 1.09 0.00 0.00 5.75 -0.31 -2.12 115.11 120.55 2krx h GLN 60 Ca 0.21 -0.17 -0.04 0.00 -0.15 0.00 0.00 58.65 58.49 2krx h GLN 60 Cb 0.42 -0.19 -0.01 0.00 1.07 0.00 0.00 27.48 28.77 2krx h GLN 60 CO 0.01 0.87 -0.21 1.25 -2.65 0.00 0.00 178.83 178.09 2krx h HIS 61 N 1.06 0.00 0.71 3.99 2.76 -0.36 0.24 115.15 123.55 2krx h HIS 61 Ca 0.25 0.00 -0.03 0.00 -2.20 0.00 0.00 60.37 58.39 2krx h HIS 61 Cb 0.15 0.00 0.01 0.00 1.55 0.00 0.00 27.41 29.12 2krx h HIS 61 CO 0.01 0.21 -0.34 -0.07 -1.30 0.00 0.00 177.93 176.44 2krx h LEU 62 N 0.00 -0.81 -1.49 0.26 3.38 -0.78 -1.78 115.31 114.10 2krx h LEU 62 Ca -0.00 0.03 0.08 0.00 0.09 0.00 0.00 57.88 58.08 2krx h LEU 62 Cb 0.52 0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.43 2krx h LEU 62 CO 0.03 -0.56 0.45 0.40 0.09 0.00 0.00 178.44 178.85 2krx h ILE 63 N -1.00 0.96 -0.85 1.22 2.04 -1.23 0.27 117.51 118.92 2krx h ILE 63 Ca -0.10 -0.21 0.01 0.00 1.00 0.00 0.00 64.86 65.56 2krx h ILE 63 Cb 0.73 0.31 -0.04 0.00 -0.74 0.00 0.00 36.82 37.08 2krx h ILE 63 CO 0.16 0.11 0.55 -0.78 0.00 0.00 0.00 178.15 178.19 2krx h ASP 64 N 0.60 0.98 0.00 1.72 3.58 -0.41 -3.42 116.42 119.47 2krx h ASP 64 Ca 0.30 -0.03 0.00 0.00 0.42 0.00 0.00 57.03 57.72 2krx h ASP 64 Cb 0.40 -0.25 0.00 0.00 1.72 0.00 0.00 39.33 41.20 2krx h ASP 64 CO -0.10 0.72 0.00 0.35 -2.88 0.00 0.00 179.24 177.33 2krx n THR 65 N -4.40 0.24 -4.55 2.25 -2.24 -0.65 -5.06 114.28 99.87 2krx n THR 65 Ca 0.10 0.08 -0.33 0.00 -2.27 0.00 0.00 64.05 61.62 2krx n THR 65 Cb 0.03 -0.72 -0.13 0.00 -2.10 0.00 0.00 70.33 67.41 2krx n THR 65 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 2krx s SER 66 N -4.89 4.55 -0.50 3.42 0.01 -0.01 -5.06 113.70 111.22 2krx s SER 66 Ca 0.00 -0.16 -0.14 0.00 1.31 0.00 0.00 55.95 56.96 2krx s SER 66 Cb 0.00 -1.61 0.10 0.00 0.21 0.00 0.00 66.02 64.73 2krx s SER 66 CO 0.00 0.21 0.42 0.00 0.41 0.00 0.00 173.24 174.28 2krx s GLU 68 N 1.56 0.22 -0.30 0.00 2.12 -1.26 -5.01 118.70 116.02 2krx s GLU 68 Ca 0.04 0.52 -0.07 0.00 0.36 0.00 0.00 54.97 55.82 2krx s GLU 68 Cb -0.27 0.31 0.18 0.00 0.26 0.00 0.00 34.13 34.61 2krx s GLU 68 CO 0.04 -0.10 0.82 -1.17 -0.54 0.00 0.00 175.26 174.31 2krx s LEU 69 N 2.42 -0.94 -0.60 2.70 2.96 -1.26 -5.10 118.68 118.86 2krx s LEU 69 Ca -0.01 0.63 -0.21 0.00 -0.22 0.00 0.00 54.13 54.32 2krx s LEU 69 Cb -0.05 1.80 0.08 0.00 0.50 0.00 0.00 46.19 48.52 2krx s LEU 69 CO -0.16 -0.18 0.81 -0.62 -1.32 0.00 0.00 176.35 174.88 2krx s ASP 70 N 2.88 6.20 0.00 3.68 -1.08 -1.26 -3.35 116.67 123.75 2krx s ASP 70 Ca 0.10 -1.08 0.29 0.00 -0.52 0.00 0.00 52.55 51.34 2krx s ASP 70 Cb -0.12 -2.36 1.34 0.00 -1.46 0.00 0.00 42.92 40.32 2krx s ASP 70 CO -0.16 -1.21 1.91 1.33 0.52 0.00 0.00 175.17 177.56 2krx n VAL 71 N 5.76 0.00 -4.43 1.11 0.24 -1.25 -5.02 118.33 114.74 2krx n VAL 71 Ca -0.06 -0.12 0.00 0.00 -2.04 0.00 0.00 64.34 62.12 2krx n VAL 71 Cb 0.44 0.04 0.00 0.00 -1.47 0.00 0.00 33.84 32.85 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 1.16 -0.62 2.88 7.63 0.00 -1.23 -4.89 105.19 110.12 2krx n GLY 72 Ca 0.19 -1.12 -0.04 0.00 0.00 0.00 0.00 46.02 45.05 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 1.69 -0.06 -0.48 4.61 0.00 -1.26 -1.41 120.51 123.59 2krx n ALA 73 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.50 2krx n ALA 73 Cb 0.00 -1.54 0.00 0.00 0.00 0.00 0.00 19.45 17.91 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 0.54 0.74 3.46 0.00 0.00 -1.26 -5.05 105.19 103.63 2krx n GLY 74 Ca -0.04 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.52 1.65 0.42 1.61 -2.85 -0.50 -4.98 119.74 114.57 2krx s LYS 75 Ca 0.00 -1.72 0.06 0.00 -1.00 0.00 0.00 55.97 53.32 2krx s LYS 75 Cb 0.00 -1.79 -0.07 0.00 -2.06 0.00 0.00 37.83 33.91 2krx s LYS 75 CO 0.00 0.34 0.03 0.71 0.10 0.00 0.00 175.35 176.53 2krx s TYR 76 N -2.33 2.46 -0.08 1.78 1.51 -1.26 -3.49 117.35 115.94 2krx s TYR 76 Ca 0.28 -0.69 -0.01 0.00 -1.01 0.00 0.00 57.07 55.64 2krx s TYR 76 Cb -0.06 -1.78 0.03 0.00 -0.11 0.00 0.00 41.96 40.04 2krx s TYR 76 CO 0.14 0.40 0.01 -1.17 -1.11 0.00 0.00 175.55 173.82 2krx s LEU 77 N -3.74 0.58 -0.02 -1.29 2.96 -1.21 -3.06 118.68 112.90 2krx s LEU 77 Ca 0.33 -0.11 0.05 0.00 -0.22 0.00 0.00 54.13 54.18 2krx s LEU 77 Cb 0.09 -0.43 -0.01 0.00 0.50 0.00 0.00 46.19 46.34 2krx s LEU 77 CO 0.17 -0.20 -0.16 -1.58 -1.32 0.00 0.00 176.35 173.25 2krx s GLN 78 N 1.98 1.46 -0.04 1.98 0.74 -0.63 -4.27 119.66 120.89 2krx s GLN 78 Ca 0.05 -0.59 -0.01 0.00 0.05 0.00 0.00 55.36 54.86 2krx s GLN 78 Cb -0.12 -1.36 0.03 0.00 1.10 0.00 0.00 33.01 32.66 2krx s GLN 78 CO -0.05 0.31 0.06 1.67 -0.55 0.00 0.00 175.29 176.74 2krx s TRP 79 N -0.24 -0.00 0.02 1.67 -2.14 -1.26 0.18 118.94 117.17 2krx s TRP 79 Ca 0.03 0.25 -0.01 0.00 2.66 0.00 0.00 56.10 59.02 2krx s TRP 79 Cb -0.08 -0.28 -0.02 0.00 -3.10 0.00 0.00 33.47 29.99 2krx s TRP 79 CO 0.00 -0.14 0.00 1.52 -2.66 0.00 0.00 176.95 175.67 2krx s TYR 80 N 1.47 0.23 0.21 1.66 1.13 -1.19 -4.93 117.35 115.94 2krx s TYR 80 Ca -0.04 -0.49 -0.22 0.00 -1.41 0.00 0.00 57.07 54.90 2krx s TYR 80 Cb -0.12 -0.17 -0.08 0.00 -1.10 0.00 0.00 41.96 40.48 2krx s TYR 80 CO -0.04 -0.22 0.77 0.00 -2.51 0.00 0.00 175.55 173.55 2krx s ALA 81 N -1.61 3.40 -0.34 9.51 0.00 -1.26 -0.74 121.76 130.72 2krx s ALA 81 Ca -0.14 0.28 -0.02 0.00 0.00 0.00 0.00 51.96 52.07 2krx s ALA 81 Cb -0.08 -2.91 0.08 0.00 0.00 0.00 0.00 23.12 20.20 2krx s ALA 81 CO -0.01 0.30 0.08 0.14 0.00 0.00 0.00 175.76 176.27 2krx s VAL 82 N -1.40 3.06 -0.26 0.00 -7.23 -1.22 -4.91 120.40 108.44 2krx s VAL 82 Ca 0.41 -1.70 -0.24 0.00 -1.81 0.00 0.00 61.98 58.63 2krx s VAL 82 Cb -0.19 -2.92 -0.00 0.00 0.56 0.00 0.00 36.38 33.82 2krx s VAL 82 CO 0.23 -0.36 0.83 -0.13 -0.31 0.00 0.00 175.10 175.36 2krx s ARG 83 N 1.19 4.14 -0.14 4.82 1.81 -1.26 -4.88 118.95 124.62 2krx s ARG 83 Ca 0.01 0.88 -0.01 0.00 -1.72 0.00 0.00 55.73 54.89 2krx s ARG 83 Cb -0.21 -3.66 0.04 0.00 -0.45 0.00 0.00 34.95 30.67 2krx s ARG 83 CO -0.03 -0.56 -0.03 -0.51 -0.68 0.00 0.00 175.30 173.49 2krx s LEU 84 N 2.90 1.25 0.42 2.53 1.02 -1.26 -5.14 118.68 120.39 2krx s LEU 84 Ca 0.35 -0.51 -0.03 0.00 0.02 0.00 0.00 54.13 53.96 2krx s LEU 84 Cb -0.15 -0.75 -0.04 0.00 0.02 0.00 0.00 46.19 45.28 2krx s LEU 84 CO 0.09 -0.20 0.68 -1.83 0.02 0.00 0.00 176.35 175.11 2krx s GLU 85 N 1.76 3.53 -1.44 1.70 1.03 -1.26 -4.98 118.70 119.04 2krx s GLU 85 Ca 0.02 -0.02 -0.11 0.00 0.03 0.00 0.00 54.97 54.89 2krx s GLU 85 Cb -0.14 -2.51 0.05 0.00 -0.80 0.00 0.00 34.13 30.73 2krx s GLU 85 CO -0.07 -0.04 2.34 0.36 -1.33 0.00 0.00 175.26 176.52 2krx n LYS 86 N -1.98 3.50 0.03 -4.83 2.85 -1.26 -4.65 118.16 111.82 2krx n LYS 86 Ca -0.02 -2.86 0.03 0.00 -1.05 0.00 0.00 58.31 54.42 2krx n LYS 86 Cb 0.55 -2.99 0.41 0.00 -0.65 0.00 0.00 35.03 32.35 2krx n LYS 86 CO 0.00 0.00 0.00 1.37 -0.05 0.00 0.00 177.40 178.72 2krx h LEU 87 N 8.12 0.41 -7.91 -5.58 -0.00 -2.05 -3.33 115.31 104.98 2krx h LEU 87 Ca 0.62 -0.03 -0.70 0.00 -0.00 0.00 0.00 57.88 57.77 2krx h LEU 87 Cb 0.50 -0.10 -0.33 0.00 -0.00 0.00 0.00 40.66 40.73 2krx h LEU 87 CO 1.74 0.37 -0.57 -0.70 -0.00 0.00 0.00 178.44 179.29 2krx s GLU 88 N -5.25 2.16 0.00 0.17 2.12 -1.26 -4.89 118.70 111.75 2krx s GLU 88 Ca -0.08 -1.67 0.27 0.00 0.36 0.00 0.00 54.97 53.86 2krx s GLU 88 Cb 0.17 -3.54 0.88 0.00 0.26 0.00 0.00 34.13 31.90 2krx s GLU 88 CO 0.73 -0.97 1.64 1.58 -0.54 0.00 0.00 175.26 177.71 2krx n HIS 89 N 4.64 0.00 -2.01 5.30 -0.00 -1.25 -4.76 115.22 117.14 2krx n HIS 89 Ca -0.05 0.00 -0.31 0.00 -0.00 0.00 0.00 57.72 57.36 2krx n HIS 89 Cb 0.42 -0.05 -0.04 0.00 -0.00 0.00 0.00 29.99 30.32 2krx n HIS 89 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2krx s HIS 90 N -2.20 1.71 -0.20 1.57 5.65 -1.26 -4.91 115.29 115.65 2krx s HIS 90 Ca 0.32 0.76 -0.02 0.00 0.25 0.00 0.00 55.06 56.38 2krx s HIS 90 Cb 0.20 -4.03 0.06 0.00 -1.18 0.00 0.00 32.58 27.63 2krx s HIS 90 CO 0.41 -1.97 -0.00 -1.58 -0.65 0.00 0.00 174.74 170.95 2krx s HIS 91 N 9.94 1.48 -0.36 3.88 2.46 -1.26 -5.08 115.29 126.35 2krx s HIS 91 Ca 0.71 -1.12 0.04 0.00 0.47 0.00 0.00 55.06 55.15 2krx s HIS 91 Cb -0.09 -1.21 0.10 0.00 -0.13 0.00 0.00 32.58 31.25 2krx s HIS 91 CO 0.08 -0.65 0.08 -1.58 -2.47 0.00 0.00 174.74 170.21 2krx s HIS 92 N 1.70 3.50 0.00 3.88 5.04 -1.26 -4.81 115.29 123.34 2krx s HIS 92 Ca -0.02 -2.92 0.00 0.00 -1.54 0.00 0.00 55.06 50.58 2krx s HIS 92 Cb -0.17 -2.80 0.00 0.00 0.04 0.00 0.00 32.58 29.65 2krx s HIS 92 CO -0.07 -0.91 0.36 1.58 -2.34 0.00 0.00 174.74 173.36 2krx n HIS 93 N 4.13 0.00 0.35 3.88 -0.00 -1.26 -5.33 115.22 116.99 2krx n HIS 93 Ca 0.04 0.00 0.04 0.00 -0.00 0.00 0.00 57.72 57.80 2krx n HIS 93 Cb 0.41 0.01 0.03 0.00 -0.00 0.00 0.00 29.99 30.44 2krx n HIS 93 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92