#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 0.03 -1.88 3.17 -0.02 -1.26 -4.81 135.00 130.22 2krx n PRO 2 Ca 0.00 0.04 -0.42 0.00 -2.02 0.00 0.00 63.50 61.10 2krx n PRO 2 Cb 0.00 -1.50 -0.03 0.00 -0.02 0.00 0.00 33.50 31.95 2krx n PRO 2 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 2krx s ASP 3 N -2.97 6.58 0.35 2.55 1.01 -1.26 -4.90 116.67 118.03 2krx s ASP 3 Ca 0.14 2.46 0.16 0.00 0.71 0.00 0.00 52.55 56.02 2krx s ASP 3 Cb 0.18 -2.55 0.64 0.00 1.01 0.00 0.00 42.92 42.20 2krx s ASP 3 CO 0.48 -0.95 1.73 1.55 0.21 0.00 0.00 175.17 178.20 2krx h PRO 4 N 9.30 0.00 0.00 8.23 0.13 -2.09 -3.46 132.00 144.10 2krx h PRO 4 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 2krx h PRO 4 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2krx h PRO 4 CO 0.94 0.43 0.00 -0.11 -0.23 0.00 0.00 178.00 179.03 2krx n LEU 5 N -3.68 0.00 0.00 1.56 7.94 -1.26 -5.02 117.00 116.54 2krx n LEU 5 Ca -0.01 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.89 2krx n LEU 5 Cb 0.51 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.46 2krx n LEU 5 CO 0.38 0.00 0.00 0.23 -1.11 0.00 0.00 177.39 176.89 2krx n MET 6 N 0.00 0.00 0.00 1.96 2.81 -1.26 -4.42 117.12 116.21 2krx n MET 6 Ca 0.00 0.00 0.11 0.00 -1.81 0.00 0.00 57.70 56.00 2krx n MET 6 Cb 0.00 0.00 0.58 0.00 -0.71 0.00 0.00 33.22 33.09 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 0.00 0.00 0.41 2.03 4.01 -1.26 -1.32 117.16 121.03 2krx n TYR 7 Ca 0.00 0.00 0.11 0.00 -0.16 0.00 0.00 57.90 57.85 2krx n TYR 7 Cb 0.00 -0.28 0.25 0.00 -0.31 0.00 0.00 39.34 39.00 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 -1.28 2.39 -3.72 -0.72 1.13 -1.26 -4.83 117.38 109.10 2krx n GLN 8 Ca 0.11 -2.11 -0.38 0.00 -1.94 0.00 0.00 57.00 52.68 2krx n GLN 8 Cb 0.18 -1.49 -0.12 0.00 0.11 0.00 0.00 30.24 28.92 2krx n GLN 8 CO 0.00 0.00 0.00 -0.65 -1.44 0.00 0.00 177.06 174.97 2krx s GLN 9 N -1.49 2.61 0.69 -1.09 -0.21 -0.44 -4.94 119.66 114.78 2krx s GLN 9 Ca 0.38 -1.24 -0.05 0.00 0.02 0.00 0.00 55.36 54.48 2krx s GLN 9 Cb 0.22 -3.53 0.07 0.00 1.00 0.00 0.00 33.01 30.77 2krx s GLN 9 CO 0.31 -0.72 0.98 0.16 -2.12 0.00 0.00 175.29 173.90 2krx s ASP 10 N 1.53 4.74 -0.08 5.90 -4.77 -1.26 -4.66 116.67 118.07 2krx s ASP 10 Ca -0.00 0.25 -0.02 0.00 -3.30 0.00 0.00 52.55 49.48 2krx s ASP 10 Cb -0.20 -0.88 -0.03 0.00 -1.09 0.00 0.00 42.92 40.72 2krx s ASP 10 CO 0.03 -1.61 0.01 0.54 0.70 0.00 0.00 175.17 174.83 2krx s ASN 11 N -4.55 5.27 -0.04 2.11 6.03 -1.26 -1.11 114.94 121.39 2krx s ASN 11 Ca 0.61 0.14 0.06 0.00 -1.03 0.00 0.00 52.86 52.64 2krx s ASN 11 Cb -0.10 -1.48 -0.01 0.00 -3.03 0.00 0.00 41.25 36.63 2krx s ASN 11 CO 0.44 0.37 -0.22 -0.36 -2.03 0.00 0.00 177.10 175.29 2krx s PHE 12 N -0.92 2.13 -0.50 1.54 0.40 0.11 -3.09 117.98 117.65 2krx s PHE 12 Ca 0.14 -0.55 -0.24 0.00 -0.60 0.00 0.00 56.93 55.68 2krx s PHE 12 Cb -0.11 -1.40 0.04 0.00 0.51 0.00 0.00 43.02 42.05 2krx s PHE 12 CO 0.03 -0.14 0.86 0.08 0.70 0.00 0.00 175.22 176.76 2krx s VAL 13 N -0.25 4.52 -0.29 -0.44 1.01 -0.40 -2.10 120.40 122.46 2krx s VAL 13 Ca 0.01 0.32 -0.23 0.00 0.00 0.00 0.00 61.98 62.08 2krx s VAL 13 Cb -0.12 -4.44 -0.00 0.00 0.00 0.00 0.00 36.38 31.82 2krx s VAL 13 CO 0.02 -0.93 0.74 -0.69 0.00 0.00 0.00 175.10 174.24 2krx s VAL 14 N 3.60 4.84 -0.43 2.92 1.01 -1.22 -2.62 120.40 128.50 2krx s VAL 14 Ca 0.30 1.15 -0.08 0.00 0.00 0.00 0.00 61.98 63.35 2krx s VAL 14 Cb -0.13 -4.09 0.10 0.00 0.00 0.00 0.00 36.38 32.26 2krx s VAL 14 CO 0.21 -0.18 0.28 -0.76 0.00 0.00 0.00 175.10 174.64 2krx s LEU 15 N 2.83 5.37 0.33 3.92 1.43 0.23 -2.13 118.68 130.66 2krx s LEU 15 Ca 0.31 -1.79 -0.17 0.00 -1.03 0.00 0.00 54.13 51.45 2krx s LEU 15 Cb -0.15 -1.95 -0.09 0.00 0.03 0.00 0.00 46.19 44.03 2krx s LEU 15 CO 0.11 -0.60 0.78 -0.70 0.23 0.00 0.00 176.35 176.18 2krx s GLU 16 N 1.33 4.10 0.15 1.70 2.56 -1.25 -0.72 118.70 126.58 2krx s GLU 16 Ca 0.05 0.80 -0.11 0.00 0.00 0.00 0.00 54.97 55.71 2krx s GLU 16 Cb -0.24 -2.46 0.02 0.00 2.00 0.00 0.00 34.13 33.45 2krx s GLU 16 CO -0.01 0.16 1.58 1.15 -0.56 0.00 0.00 175.26 177.59 2krx h THR 17 N 2.08 1.27 0.15 -1.70 2.02 -1.94 -3.31 112.91 111.48 2krx h THR 17 Ca -0.48 -1.19 -0.01 0.00 0.77 0.00 0.00 66.41 65.50 2krx h THR 17 Cb 1.18 1.02 0.00 0.00 -1.74 0.00 0.00 68.15 68.61 2krx h THR 17 CO 0.64 0.42 -0.07 0.78 0.37 0.00 0.00 175.52 177.66 2krx h ASN 18 N 0.79 -0.17 -3.48 4.18 -0.26 -1.94 -3.46 115.58 111.24 2krx h ASN 18 Ca 0.13 -0.26 -0.32 0.00 -0.56 0.00 0.00 56.30 55.30 2krx h ASN 18 Cb 0.61 0.04 -0.35 0.00 -1.06 0.00 0.00 38.32 37.57 2krx h ASN 18 CO 0.04 0.40 -0.73 0.00 -1.06 0.00 0.00 177.43 176.07 2krx s GLN 19 N -2.75 -0.00 0.08 0.81 0.00 -1.25 -5.13 119.66 111.42 2krx s GLN 19 Ca -0.09 0.21 -0.31 0.00 -0.00 0.00 0.00 55.36 55.17 2krx s GLN 19 Cb -0.00 -0.32 -0.07 0.00 0.00 0.00 0.00 33.01 32.62 2krx s GLN 19 CO 0.32 -0.19 1.29 -1.25 0.00 0.00 0.00 175.29 175.46 2krx s PRO 20 N 1.25 4.38 0.10 9.60 0.04 -1.25 -3.75 135.00 145.37 2krx s PRO 20 Ca -0.07 1.91 -0.01 0.00 0.04 0.00 0.00 61.00 62.88 2krx s PRO 20 Cb -0.13 -3.31 0.02 0.00 0.04 0.00 0.00 34.50 31.13 2krx s PRO 20 CO -0.03 -0.35 0.14 0.39 0.04 0.00 0.00 177.00 177.20 2krx n GLU 21 N 3.97 0.37 -1.03 4.56 1.02 -0.91 -4.93 120.64 123.70 2krx n GLU 21 Ca 0.10 -0.34 -0.12 0.00 -0.02 0.00 0.00 57.16 56.78 2krx n GLU 21 Cb 0.44 -0.11 0.08 0.00 -0.02 0.00 0.00 31.44 31.83 2krx n GLU 21 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2krx n GLN 22 N -1.27 -0.27 -3.46 3.49 10.64 -1.26 -4.64 117.38 120.61 2krx n GLN 22 Ca 0.02 -0.98 -0.40 0.00 -1.83 0.00 0.00 57.00 53.81 2krx n GLN 22 Cb 0.08 -0.49 -0.10 0.00 -0.86 0.00 0.00 30.24 28.87 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 -1.90 3.22 0.37 2.61 -0.71 -1.26 -3.40 117.98 116.91 2krx s PHE 23 Ca 0.31 -0.05 0.08 0.00 -1.04 0.00 0.00 56.93 56.24 2krx s PHE 23 Cb -0.01 -2.57 -0.06 0.00 -1.21 0.00 0.00 43.02 39.17 2krx s PHE 23 CO 0.21 -0.37 0.06 -0.48 -1.34 0.00 0.00 175.22 173.30 2krx s LEU 24 N 1.90 3.00 0.74 -1.99 2.34 -0.89 -4.80 118.68 118.98 2krx s LEU 24 Ca 0.10 -1.06 -0.08 0.00 0.06 0.00 0.00 54.13 53.15 2krx s LEU 24 Cb -0.17 -1.31 0.08 0.00 -0.56 0.00 0.00 46.19 44.23 2krx s LEU 24 CO 0.11 -0.34 1.06 0.42 -1.06 0.00 0.00 176.35 176.54 2krx s THR 25 N -2.56 2.21 0.19 5.48 -4.23 -1.26 0.05 115.64 115.51 2krx s THR 25 Ca 0.36 -0.24 -0.17 0.00 -1.18 0.00 0.00 61.69 60.46 2krx s THR 25 Cb 0.02 -2.96 0.15 0.00 1.34 0.00 0.00 72.50 71.05 2krx s THR 25 CO 0.20 0.00 1.63 0.74 -0.54 0.00 0.00 174.62 176.65 2krx h THR 26 N -0.75 0.39 -0.72 3.99 2.02 -1.39 0.11 112.91 116.56 2krx h THR 26 Ca -0.44 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 66.69 2krx h THR 26 Cb 1.30 0.39 -0.03 0.00 -1.74 0.00 0.00 68.15 68.07 2krx h THR 26 CO 0.57 0.00 0.23 0.40 0.37 0.00 0.00 175.52 177.09 2krx h ILE 27 N -0.08 1.26 -0.32 3.11 5.03 -1.94 0.09 117.51 124.68 2krx h ILE 27 Ca 0.24 -0.89 -0.10 0.00 -0.12 0.00 0.00 64.86 63.99 2krx h ILE 27 Cb 0.44 0.46 -0.01 0.00 -3.03 0.00 0.00 36.82 34.69 2krx h ILE 27 CO -0.56 0.35 -0.19 -0.33 -0.68 0.00 0.00 178.15 176.74 2krx h GLU 28 N 1.07 0.69 -0.62 2.37 5.08 -1.74 -2.61 114.58 118.82 2krx h GLU 28 Ca 0.23 -0.32 -0.06 0.00 -1.00 0.00 0.00 59.36 58.22 2krx h GLU 28 Cb 0.30 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.51 2krx h GLU 28 CO -0.01 0.92 0.15 1.25 -1.00 0.00 0.00 179.01 180.32 2krx h LEU 29 N 0.45 0.91 0.04 1.33 5.85 -0.60 -1.61 115.31 121.68 2krx h LEU 29 Ca 0.07 -0.18 0.01 0.00 0.84 0.00 0.00 57.88 58.62 2krx h LEU 29 Cb 0.73 -0.24 -0.02 0.00 0.37 0.00 0.00 40.66 41.50 2krx h LEU 29 CO 0.05 0.89 -0.12 0.25 -0.34 0.00 0.00 178.44 179.17 2krx h LEU 30 N 0.93 -0.34 -1.15 2.25 6.46 -0.80 0.21 115.31 122.86 2krx h LEU 30 Ca 0.20 0.05 -0.08 0.00 -0.12 0.00 0.00 57.88 57.92 2krx h LEU 30 Cb 0.34 0.14 -0.01 0.00 -0.73 0.00 0.00 40.66 40.39 2krx h LEU 30 CO 0.00 -0.18 -0.33 -0.33 -0.62 0.00 0.00 178.44 176.98 2krx h GLU 31 N -0.23 0.17 0.06 1.25 4.39 -1.35 0.11 114.58 118.98 2krx h GLU 31 Ca 0.03 -0.06 -0.00 0.00 0.34 0.00 0.00 59.36 59.66 2krx h GLU 31 Cb 0.26 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.90 2krx h GLU 31 CO -0.09 0.48 -0.03 -0.22 -1.16 0.00 0.00 179.01 177.99 2krx h LYS 32 N 0.15 -0.08 -0.76 2.33 3.64 -0.72 -1.54 116.57 119.59 2krx h LYS 32 Ca 0.02 0.01 -0.05 0.00 -1.27 0.00 0.00 60.65 59.36 2krx h LYS 32 Cb 0.66 0.02 -0.03 0.00 -0.41 0.00 0.00 32.23 32.46 2krx h LYS 32 CO 0.05 0.08 0.30 -0.07 -2.27 0.00 0.00 179.45 177.53 2krx h LEU 33 N -0.23 1.05 -0.67 5.20 3.38 -0.28 -2.27 115.31 121.49 2krx h LEU 33 Ca -0.01 -0.16 0.04 0.00 0.09 0.00 0.00 57.88 57.84 2krx h LEU 33 Cb 0.20 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.63 2krx h LEU 33 CO 0.01 0.93 0.40 0.11 0.09 0.00 0.00 178.44 179.98 2krx h LYS 34 N 1.11 0.73 -0.26 1.13 1.57 -0.66 0.41 116.57 120.60 2krx h LYS 34 Ca 0.25 -0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.97 2krx h LYS 34 Cb 0.22 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.35 2krx h LYS 34 CO -0.02 0.48 0.09 0.78 -0.57 0.00 0.00 179.45 180.21 2krx h GLY 35 N 0.75 0.43 1.77 3.86 0.00 -0.91 0.87 103.07 109.85 2krx h GLY 35 Ca 0.28 -0.25 -0.10 0.00 0.00 0.00 0.00 47.33 47.26 2krx h GLY 35 CO -0.14 0.24 -0.38 0.83 0.00 0.00 0.00 176.54 177.08 2krx h GLU 36 N 0.26 0.26 -0.26 4.80 4.39 -1.14 -2.11 114.58 120.78 2krx h GLU 36 Ca 0.08 -0.12 -0.18 0.00 0.34 0.00 0.00 59.36 59.49 2krx h GLU 36 Cb 0.23 -0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 28.87 2krx h GLU 36 CO -0.00 0.61 -0.55 1.25 -1.16 0.00 0.00 179.01 179.16 2krx h LEU 37 N 0.22 0.86 -0.41 1.33 5.85 0.12 -2.50 115.31 120.78 2krx h LEU 37 Ca 0.02 -0.46 0.00 0.00 0.84 0.00 0.00 57.88 58.28 2krx h LEU 37 Cb 0.78 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 41.56 2krx h LEU 37 CO 0.06 1.24 0.00 1.05 -0.34 0.00 0.00 178.44 180.45 2krx h GLU 38 N 0.60 0.00 0.00 1.25 4.11 -0.69 -1.42 114.58 118.43 2krx h GLU 38 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.44 2krx h GLU 38 Cb 1.13 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.38 2krx h GLU 38 CO 0.12 0.00 -0.21 0.36 0.07 0.00 0.00 179.01 179.34 2krx n LYS 39 N -2.31 0.25 -3.50 1.06 2.85 -0.80 -4.83 118.16 110.87 2krx n LYS 39 Ca 0.04 0.16 -0.37 0.00 -1.05 0.00 0.00 58.31 57.08 2krx n LYS 39 Cb 0.33 -1.75 -0.06 0.00 -0.65 0.00 0.00 35.03 32.91 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 -3.11 5.03 0.57 0.58 1.09 -0.54 -5.08 121.20 119.73 2krx s ILE 40 Ca 0.09 0.79 -0.17 0.00 -1.10 0.00 0.00 60.65 60.26 2krx s ILE 40 Cb 0.13 -3.70 -0.05 0.00 -1.06 0.00 0.00 42.46 37.78 2krx s ILE 40 CO 0.64 0.52 1.06 -0.94 -0.10 0.00 0.00 174.94 176.12 2krx s SER 41 N -1.21 5.87 0.46 3.58 1.04 -1.26 -4.92 113.70 117.25 2krx s SER 41 Ca 0.26 1.89 0.23 0.00 0.48 0.00 0.00 55.95 58.81 2krx s SER 41 Cb -0.16 -2.55 1.09 0.00 0.10 0.00 0.00 66.02 64.50 2krx s SER 41 CO 0.14 -1.11 1.92 -0.26 0.98 0.00 0.00 173.24 174.92 2krx h PHE 42 N 0.77 0.00 -0.03 5.02 0.04 -1.94 -1.05 116.94 119.75 2krx h PHE 42 Ca -0.48 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.29 2krx h PHE 42 Cb 1.23 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.38 2krx h PHE 42 CO 0.57 0.22 0.00 -1.13 -0.60 0.00 0.00 178.31 177.37 2krx n SER 43 N -3.62 0.98 -0.01 2.17 3.41 -1.26 -3.70 113.62 111.59 2krx n SER 43 Ca -0.01 -1.38 0.02 0.00 -0.26 0.00 0.00 58.87 57.25 2krx n SER 43 Cb 0.35 -0.01 -0.05 0.00 -0.26 0.00 0.00 64.21 64.24 2krx n SER 43 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 2krx n ASP 44 N -0.22 3.59 -4.82 4.04 9.92 -0.46 -5.02 116.55 123.58 2krx n ASP 44 Ca 0.20 0.00 -0.34 0.00 -0.53 0.00 0.00 54.79 54.11 2krx n ASP 44 Cb 0.26 1.20 -0.06 0.00 -0.64 0.00 0.00 41.12 41.88 2krx n ASP 44 CO 0.00 0.00 0.00 -1.48 0.13 0.00 0.00 177.20 175.85 2krx s LEU 45 N -3.55 4.15 0.77 0.64 0.05 -0.80 -4.98 118.68 114.96 2krx s LEU 45 Ca -0.02 1.55 -0.15 0.00 0.05 0.00 0.00 54.13 55.55 2krx s LEU 45 Cb 0.04 -4.09 0.01 0.00 -2.05 0.00 0.00 46.19 40.09 2krx s LEU 45 CO 0.25 -0.17 0.73 -2.65 -0.55 0.00 0.00 176.35 173.96 2krx n PRO 46 N -0.01 0.23 0.17 1.48 -0.02 -1.26 -4.86 135.00 130.73 2krx n PRO 46 Ca 0.03 0.13 0.05 0.00 -2.02 0.00 0.00 63.50 61.70 2krx n PRO 46 Cb 0.52 -2.03 0.52 0.00 -0.02 0.00 0.00 33.50 32.49 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 -0.63 0.14 -0.92 2.45 5.85 -1.95 -1.23 115.31 119.01 2krx h LEU 47 Ca -0.46 -0.01 0.11 0.00 0.84 0.00 0.00 57.88 58.36 2krx h LEU 47 Cb 1.33 -0.04 -0.08 0.00 0.37 0.00 0.00 40.66 42.24 2krx h LEU 47 CO 0.43 0.18 0.56 -0.08 -0.34 0.00 0.00 178.44 179.19 2krx h GLU 48 N 0.15 0.86 0.00 1.25 4.57 -2.00 -0.31 114.58 119.10 2krx h GLU 48 Ca 0.04 -0.05 0.00 0.00 -1.18 0.00 0.00 59.36 58.17 2krx h GLU 48 Cb 0.13 -0.19 0.00 0.00 -0.16 0.00 0.00 28.75 28.53 2krx h GLU 48 CO 0.00 0.57 0.00 -0.07 -1.18 0.00 0.00 179.01 178.33 2krx h LEU 49 N 0.89 0.00 0.00 1.64 3.38 -1.56 -1.68 115.31 117.98 2krx h LEU 49 Ca 0.46 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.40 2krx h LEU 49 Cb 0.46 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.20 2krx h LEU 49 CO -0.27 0.00 -0.49 1.56 0.09 0.00 0.00 178.44 179.34 2krx h GLN 50 N 0.00 0.00 0.00 1.13 4.20 -1.00 -3.22 115.11 116.23 2krx h GLN 50 Ca 0.00 0.00 -0.16 0.00 0.06 0.00 0.00 58.65 58.55 2krx h GLN 50 Cb 0.62 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.38 2krx h GLN 50 CO 0.00 0.11 -0.85 0.87 -0.67 0.00 0.00 178.83 178.28 2krx h LYS 51 N 0.00 0.00 -5.78 1.46 1.57 -0.51 -3.42 116.57 109.89 2krx h LYS 51 Ca -0.01 0.00 -0.62 0.00 -1.87 0.00 0.00 60.65 58.15 2krx h LYS 51 Cb 1.11 0.00 -0.13 0.00 0.08 0.00 0.00 32.23 33.30 2krx h LYS 51 CO 0.01 0.61 0.48 -0.51 -0.57 0.00 0.00 179.45 179.48 2krx s LEU 52 N -6.41 4.21 0.00 2.94 1.43 -0.84 -4.90 118.68 115.11 2krx s LEU 52 Ca 0.02 -0.33 0.23 0.00 -1.03 0.00 0.00 54.13 53.01 2krx s LEU 52 Cb 0.08 -2.84 1.14 0.00 0.03 0.00 0.00 46.19 44.61 2krx s LEU 52 CO 0.78 -1.13 1.76 -0.90 0.23 0.00 0.00 176.35 177.10 2krx n ASP 53 N 7.18 0.00 -4.33 2.29 5.75 -1.26 -4.61 116.55 121.56 2krx n ASP 53 Ca 0.01 0.04 -0.34 0.00 -0.01 0.00 0.00 54.79 54.49 2krx n ASP 53 Cb 0.47 -0.32 -0.14 0.00 -1.03 0.00 0.00 41.12 40.10 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 -2.64 4.17 0.14 -1.12 0.01 -1.26 -5.02 113.70 107.97 2krx s SER 54 Ca 0.20 -0.36 -0.19 0.00 1.31 0.00 0.00 55.95 56.91 2krx s SER 54 Cb 0.15 -1.68 0.01 0.00 0.21 0.00 0.00 66.02 64.71 2krx s SER 54 CO 0.36 0.06 1.71 0.25 0.41 0.00 0.00 173.24 176.04 2krx h LEU 55 N 7.49 -0.12 -1.26 2.44 5.85 -1.96 -1.50 115.31 126.25 2krx h LEU 55 Ca -0.36 0.06 0.07 0.00 0.84 0.00 0.00 57.88 58.49 2krx h LEU 55 Cb 1.18 0.11 -0.05 0.00 0.37 0.00 0.00 40.66 42.27 2krx h LEU 55 CO 0.59 -0.03 0.54 1.55 -0.34 0.00 0.00 178.44 180.75 2krx h PRO 56 N 0.07 0.87 -0.29 5.25 0.13 -1.96 -1.95 132.00 134.12 2krx h PRO 56 Ca 0.12 -0.05 -0.08 0.00 -0.87 0.00 0.00 66.00 65.12 2krx h PRO 56 Cb 0.17 -0.20 -0.02 0.00 0.13 0.00 0.00 31.00 31.09 2krx h PRO 56 CO -0.22 0.57 -0.17 0.00 -0.23 0.00 0.00 178.00 177.95 2krx h ALA 57 N 1.56 1.17 0.14 -0.56 0.00 -1.77 0.10 119.26 119.90 2krx h ALA 57 Ca 0.36 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 2krx h ALA 57 Cb 0.24 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.90 2krx h ALA 57 CO -0.13 0.53 -0.07 1.96 0.00 0.00 0.00 179.25 181.54 2krx h GLN 58 N 0.46 -0.18 -0.20 0.00 4.20 -0.53 0.40 115.11 119.26 2krx h GLN 58 Ca 0.08 0.01 -0.07 0.00 0.06 0.00 0.00 58.65 58.73 2krx h GLN 58 Cb 0.57 0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.37 2krx h GLN 58 CO 0.04 -0.09 -0.19 0.00 -0.67 0.00 0.00 178.83 177.92 2krx h ALA 59 N 0.65 1.31 -0.44 3.87 0.00 -1.21 -2.53 119.26 120.91 2krx h ALA 59 Ca -0.02 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.56 2krx h ALA 59 Cb 0.17 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2krx h ALA 59 CO 0.03 0.46 0.04 0.37 0.00 0.00 0.00 179.25 180.15 2krx h GLN 60 N 0.32 0.75 -0.90 0.00 -0.00 -0.50 -1.27 115.11 113.51 2krx h GLN 60 Ca 0.06 -0.22 0.10 0.00 -0.00 0.00 0.00 58.65 58.59 2krx h GLN 60 Cb 0.52 -0.08 -0.07 0.00 0.00 0.00 0.00 27.48 27.85 2krx h GLN 60 CO 0.03 0.79 0.58 1.25 0.00 0.00 0.00 178.83 181.48 2krx h HIS 61 N 0.60 0.97 0.87 3.99 2.76 -0.55 0.22 115.15 123.99 2krx h HIS 61 Ca 0.13 0.03 -0.04 0.00 -2.20 0.00 0.00 60.37 58.28 2krx h HIS 61 Cb 0.43 -0.31 0.01 0.00 1.55 0.00 0.00 27.41 29.08 2krx h HIS 61 CO 0.03 0.44 -0.42 -0.07 -1.30 0.00 0.00 177.93 176.62 2krx h LEU 62 N 0.89 -0.99 -0.93 0.26 3.38 -1.03 -1.78 115.31 115.12 2krx h LEU 62 Ca 0.42 0.03 0.20 0.00 0.09 0.00 0.00 57.88 58.62 2krx h LEU 62 Cb 0.41 0.26 -0.11 0.00 0.09 0.00 0.00 40.66 41.30 2krx h LEU 62 CO -0.18 -0.68 0.50 0.40 0.09 0.00 0.00 178.44 178.56 2krx h ILE 63 N -1.21 0.61 0.63 1.22 2.04 -0.41 -1.80 117.51 118.59 2krx h ILE 63 Ca -0.12 -0.20 -0.03 0.00 1.00 0.00 0.00 64.86 65.51 2krx h ILE 63 Cb 0.90 -0.03 0.01 0.00 -0.74 0.00 0.00 36.82 36.96 2krx h ILE 63 CO 0.20 0.11 -0.30 -0.78 0.00 0.00 0.00 178.15 177.37 2krx h ASP 64 N 0.58 -0.72 0.00 1.72 3.58 -0.49 -3.44 116.42 117.66 2krx h ASP 64 Ca 0.56 0.02 0.00 0.00 0.42 0.00 0.00 57.03 58.03 2krx h ASP 64 Cb 0.95 0.19 0.00 0.00 1.72 0.00 0.00 39.33 42.19 2krx h ASP 64 CO -0.44 -0.33 -0.32 1.07 -2.88 0.00 0.00 179.24 176.35 2krx n THR 65 N -5.34 0.00 -4.50 2.25 5.66 -0.68 -5.06 114.28 106.61 2krx n THR 65 Ca -0.11 0.00 -0.32 0.00 -3.05 0.00 0.00 64.05 60.58 2krx n THR 65 Cb 0.34 0.05 -0.16 0.00 -1.55 0.00 0.00 70.33 69.01 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 -0.85 2.95 -0.31 1.09 0.01 -0.69 -5.04 113.70 110.87 2krx s SER 66 Ca 0.00 -0.57 0.01 0.00 1.31 0.00 0.00 55.95 56.70 2krx s SER 66 Cb 0.00 -1.36 0.09 0.00 0.21 0.00 0.00 66.02 64.96 2krx s SER 66 CO 0.00 0.05 0.05 0.00 0.41 0.00 0.00 173.24 173.75 2krx s GLU 68 N 1.33 0.25 -0.30 0.00 -1.05 -1.26 -4.96 118.70 112.70 2krx s GLU 68 Ca 0.07 0.31 -0.02 0.00 -0.15 0.00 0.00 54.97 55.19 2krx s GLU 68 Cb -0.18 0.11 0.18 0.00 -0.44 0.00 0.00 34.13 33.80 2krx s GLU 68 CO -0.15 -0.03 0.60 -1.17 0.95 0.00 0.00 175.26 175.45 2krx s LEU 69 N 0.31 -1.33 -0.61 1.83 2.96 -1.25 -5.01 118.68 115.59 2krx s LEU 69 Ca 0.03 0.94 -0.28 0.00 -0.22 0.00 0.00 54.13 54.60 2krx s LEU 69 Cb -0.05 2.14 0.03 0.00 0.50 0.00 0.00 46.19 48.81 2krx s LEU 69 CO -0.12 -0.26 1.27 -0.62 -1.32 0.00 0.00 176.35 175.30 2krx s ASP 70 N 2.85 6.31 -0.23 3.68 2.15 -1.26 -1.21 116.67 128.95 2krx s ASP 70 Ca 0.17 0.05 0.14 0.00 0.43 0.00 0.00 52.55 53.34 2krx s ASP 70 Cb -0.15 -2.55 0.81 0.00 -0.30 0.00 0.00 42.92 40.73 2krx s ASP 70 CO -0.21 -1.61 1.74 1.33 -0.17 0.00 0.00 175.17 176.25 2krx n VAL 71 N 6.67 2.75 0.00 1.11 0.24 -0.69 -4.99 118.33 123.42 2krx n VAL 71 Ca 0.08 -1.43 0.00 0.00 -2.04 0.00 0.00 64.34 60.95 2krx n VAL 71 Cb 0.49 -0.27 0.00 0.00 -1.47 0.00 0.00 33.84 32.59 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 0.57 3.22 2.65 7.63 0.00 -1.25 -4.92 105.19 113.09 2krx n GLY 72 Ca 0.28 -1.55 -0.12 0.00 0.00 0.00 0.00 46.02 44.63 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 0.42 -0.18 -0.54 4.61 0.00 -1.26 -1.89 120.51 121.66 2krx n ALA 73 Ca 0.00 0.20 0.00 0.00 0.00 0.00 0.00 53.44 53.64 2krx n ALA 73 Cb 0.00 -1.69 0.00 0.00 0.00 0.00 0.00 19.45 17.76 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 -0.28 0.75 3.84 0.00 0.00 -1.26 -5.05 105.19 103.19 2krx n GLY 74 Ca -0.12 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 2krx n GLY 74 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2krx s LYS 75 N -0.46 3.95 -0.09 1.61 -2.85 -0.79 -5.00 119.74 116.10 2krx s LYS 75 Ca 0.00 0.44 0.03 0.00 -1.00 0.00 0.00 55.97 55.43 2krx s LYS 75 Cb 0.00 -3.01 -0.01 0.00 -2.06 0.00 0.00 37.83 32.74 2krx s LYS 75 CO 0.00 0.54 -0.18 0.71 0.10 0.00 0.00 175.35 176.52 2krx s TYR 76 N -1.36 2.66 -0.40 1.78 2.02 -1.26 -1.70 117.35 119.09 2krx s TYR 76 Ca 0.34 -0.59 -0.23 0.00 -0.37 0.00 0.00 57.07 56.21 2krx s TYR 76 Cb -0.15 -1.72 0.02 0.00 -0.40 0.00 0.00 41.96 39.71 2krx s TYR 76 CO 0.18 -0.14 0.80 -1.17 -1.57 0.00 0.00 175.55 173.65 2krx s LEU 77 N -0.04 4.16 0.23 -1.29 2.96 -0.35 -3.43 118.68 120.92 2krx s LEU 77 Ca -0.05 0.19 0.10 0.00 -0.22 0.00 0.00 54.13 54.15 2krx s LEU 77 Cb -0.14 -3.02 -0.04 0.00 0.50 0.00 0.00 46.19 43.48 2krx s LEU 77 CO 0.04 -0.82 -0.09 -1.10 -1.32 0.00 0.00 176.35 173.06 2krx s GLN 78 N 3.22 2.03 -0.11 1.98 -0.21 0.10 -3.81 119.66 122.86 2krx s GLN 78 Ca 0.31 -1.45 -0.30 0.00 0.02 0.00 0.00 55.36 53.95 2krx s GLN 78 Cb -0.13 -2.06 0.07 0.00 1.00 0.00 0.00 33.01 31.90 2krx s GLN 78 CO 0.20 0.38 0.71 1.67 -2.12 0.00 0.00 175.29 176.13 2krx s TRP 79 N -2.10 -0.67 0.01 0.91 -2.14 -1.26 0.77 118.94 114.45 2krx s TRP 79 Ca 0.28 1.29 -0.01 0.00 2.66 0.00 0.00 56.10 60.32 2krx s TRP 79 Cb -0.07 0.38 -0.01 0.00 -3.10 0.00 0.00 33.47 30.67 2krx s TRP 79 CO 0.17 -0.54 0.01 1.52 -2.66 0.00 0.00 176.95 175.45 2krx s TYR 80 N -0.82 0.15 -0.37 1.66 -0.85 -1.08 -4.96 117.35 111.09 2krx s TYR 80 Ca -0.08 -0.31 -0.24 0.00 -0.52 0.00 0.00 57.07 55.92 2krx s TYR 80 Cb -0.01 -0.12 0.01 0.00 0.38 0.00 0.00 41.96 42.22 2krx s TYR 80 CO 0.07 -0.16 0.81 0.00 -1.52 0.00 0.00 175.55 174.75 2krx s ALA 81 N -1.07 3.41 -0.56 9.51 0.00 -1.26 -1.27 121.76 130.51 2krx s ALA 81 Ca -0.12 -0.65 -0.20 0.00 0.00 0.00 0.00 51.96 51.00 2krx s ALA 81 Cb -0.07 -3.40 0.08 0.00 0.00 0.00 0.00 23.12 19.73 2krx s ALA 81 CO -0.00 -1.54 0.71 0.14 0.00 0.00 0.00 175.76 175.07 2krx s VAL 82 N 3.18 4.77 0.33 0.00 -7.23 -1.18 -5.01 120.40 115.26 2krx s VAL 82 Ca 0.32 -0.65 0.09 0.00 -1.81 0.00 0.00 61.98 59.94 2krx s VAL 82 Cb -0.13 -4.43 -0.05 0.00 0.56 0.00 0.00 36.38 32.32 2krx s VAL 82 CO 0.18 -1.03 -0.03 -0.13 -0.31 0.00 0.00 175.10 173.78 2krx s ARG 83 N 2.88 2.02 -1.11 4.82 0.52 -1.26 -4.67 118.95 122.15 2krx s ARG 83 Ca 0.15 -1.75 -0.22 0.00 -0.52 0.00 0.00 55.73 53.39 2krx s ARG 83 Cb -0.21 -1.90 -0.03 0.00 0.52 0.00 0.00 34.95 33.33 2krx s ARG 83 CO 0.10 0.18 1.85 -1.17 0.02 0.00 0.00 175.30 176.27 2krx s LEU 84 N -3.68 3.27 0.31 2.53 0.20 -1.26 -4.72 118.68 115.33 2krx s LEU 84 Ca 0.34 -1.52 0.00 0.00 0.69 0.00 0.00 54.13 53.64 2krx s LEU 84 Cb -0.01 -2.58 0.00 0.00 -0.43 0.00 0.00 46.19 43.17 2krx s LEU 84 CO 0.19 -2.49 0.00 -0.62 -0.29 0.00 0.00 176.35 173.14 2krx n GLU 85 N 8.52 -2.46 -2.08 1.98 4.71 -1.26 -4.76 120.64 125.29 2krx n GLU 85 Ca 0.43 1.86 -0.42 0.00 -0.01 0.00 0.00 57.16 59.02 2krx n GLU 85 Cb 0.47 -2.19 -0.03 0.00 -1.01 0.00 0.00 31.44 28.69 2krx n GLU 85 CO 0.00 0.00 0.00 0.15 0.09 0.00 0.00 177.13 177.37 2krx s LYS 86 N -4.75 3.21 0.18 3.49 1.02 -1.26 -4.84 119.74 116.81 2krx s LYS 86 Ca 0.00 1.13 0.22 0.00 0.02 0.00 0.00 55.97 57.33 2krx s LYS 86 Cb 0.00 -4.21 -0.02 0.00 -0.52 0.00 0.00 37.83 33.08 2krx s LYS 86 CO 0.00 -2.01 1.02 -0.07 -0.92 0.00 0.00 175.35 173.37 2krx h LEU 87 N 14.03 0.00 0.00 3.17 3.38 -1.97 -3.41 115.31 130.51 2krx h LEU 87 Ca -0.31 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.66 2krx h LEU 87 Cb 1.15 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.90 2krx h LEU 87 CO 1.09 0.10 0.00 -1.84 0.09 0.00 0.00 178.44 177.87 2krx n GLU 88 N -2.72 0.00 -1.49 1.13 -0.00 -1.26 -4.90 120.64 111.40 2krx n GLU 88 Ca -0.02 0.00 -0.17 0.00 -0.00 0.00 0.00 57.16 56.98 2krx n GLU 88 Cb 0.60 -0.09 -0.07 0.00 -0.00 0.00 0.00 31.44 31.88 2krx n GLU 88 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.13 178.71 2krx n HIS 89 N -0.13 0.00 -3.97 -1.84 -0.00 -1.26 -4.80 115.22 103.21 2krx n HIS 89 Ca 0.00 0.00 -0.11 0.00 0.46 0.00 0.00 57.72 58.07 2krx n HIS 89 Cb 0.00 -3.12 -0.12 0.00 -0.12 0.00 0.00 29.99 26.63 2krx n HIS 89 CO 0.00 0.00 0.00 -1.01 0.46 0.00 0.00 176.34 175.79 2krx s HIS 90 N -2.48 0.26 -0.10 1.57 3.76 -1.26 -5.03 115.29 112.01 2krx s HIS 90 Ca 0.00 -0.37 0.02 0.00 -0.15 0.00 0.00 55.06 54.55 2krx s HIS 90 Cb 0.00 -0.18 -0.25 0.00 1.11 0.00 0.00 32.58 33.27 2krx s HIS 90 CO 0.00 -0.12 0.43 0.72 -0.85 0.00 0.00 174.74 174.92 2krx n HIS 91 N 2.02 1.05 -0.03 1.40 8.25 -1.26 -1.73 115.22 124.92 2krx n HIS 91 Ca -0.20 0.28 -0.11 0.00 -0.26 0.00 0.00 57.72 57.43 2krx n HIS 91 Cb 0.56 -1.16 -0.04 0.00 1.12 0.00 0.00 29.99 30.47 2krx n HIS 91 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2krx h HIS 92 N 0.04 0.20 0.00 4.41 -0.00 -2.00 -3.35 115.15 114.45 2krx h HIS 92 Ca -0.39 0.00 -0.42 0.00 -0.00 0.00 0.00 60.37 59.57 2krx h HIS 92 Cb 2.03 -0.07 -0.07 0.00 -0.00 0.00 0.00 27.41 29.31 2krx h HIS 92 CO 0.04 0.15 -2.49 1.58 -0.00 0.00 0.00 177.93 177.21 2krx n HIS 93 N -4.97 0.00 -0.48 5.26 -0.00 -1.26 -5.27 115.22 108.51 2krx n HIS 93 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.68 2krx n HIS 93 Cb 0.04 -0.99 0.00 0.00 -0.00 0.00 0.00 29.99 29.05 2krx n HIS 93 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92