#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 4.36 0.74 2.12 0.02 -1.26 -5.03 135.00 135.96 2krx s PRO 2 Ca 0.00 2.19 -0.12 0.00 0.02 0.00 0.00 61.00 63.09 2krx s PRO 2 Cb 0.00 -3.07 0.04 0.00 0.02 0.00 0.00 34.50 31.49 2krx s PRO 2 CO 0.00 -0.17 1.11 -0.51 -0.33 0.00 0.00 177.00 177.10 2krx s ASP 3 N -0.52 5.07 1.01 2.53 1.01 -1.26 -5.03 116.67 119.49 2krx s ASP 3 Ca 0.49 1.12 -0.16 0.00 0.71 0.00 0.00 52.55 54.70 2krx s ASP 3 Cb -0.39 -1.86 0.02 0.00 1.01 0.00 0.00 42.92 41.70 2krx s ASP 3 CO 0.52 -1.58 -0.02 -2.65 0.21 0.00 0.00 175.17 171.65 2krx n PRO 4 N -3.16 -0.63 0.00 8.23 -0.02 -1.26 -4.82 135.00 133.35 2krx n PRO 4 Ca 0.07 -0.16 0.00 0.00 -2.02 0.00 0.00 63.50 61.39 2krx n PRO 4 Cb 0.58 -1.63 0.00 0.00 -0.02 0.00 0.00 33.50 32.42 2krx n PRO 4 CO 0.00 0.00 0.00 1.47 1.98 0.00 0.00 175.50 178.95 2krx n LEU 5 N -0.43 0.94 0.00 2.45 -0.00 -1.26 -4.81 117.00 113.89 2krx n LEU 5 Ca 0.03 -0.47 0.00 0.00 -0.00 0.00 0.00 56.01 55.57 2krx n LEU 5 Cb 0.58 -0.43 0.00 0.00 -0.00 0.00 0.00 43.42 43.57 2krx n LEU 5 CO 0.51 0.23 0.00 0.80 -0.00 0.00 0.00 177.39 178.92 2krx n MET 6 N 0.09 0.00 0.00 1.47 0.00 -1.26 -4.78 117.12 112.64 2krx n MET 6 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.70 57.70 2krx n MET 6 Cb 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 33.22 33.36 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 0.00 0.00 0.01 1.12 4.02 -1.26 -5.08 117.16 115.97 2krx n TYR 7 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 2krx n TYR 7 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.32 2krx n TYR 7 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 176.86 176.79 2krx n GLN 8 N 0.00 0.00 -2.42 -0.72 7.27 -1.26 -5.04 117.38 115.20 2krx n GLN 8 Ca 0.00 0.00 -0.35 0.00 0.07 0.00 0.00 57.00 56.72 2krx n GLN 8 Cb 0.00 0.00 -0.02 0.00 2.41 0.00 0.00 30.24 32.63 2krx n GLN 8 CO 0.00 0.00 0.00 1.14 0.07 0.00 0.00 177.06 178.27 2krx s GLN 9 N -2.00 3.73 0.72 3.69 0.00 -1.26 -5.05 119.66 119.49 2krx s GLN 9 Ca 0.00 1.52 -0.11 0.00 -0.00 0.00 0.00 55.36 56.76 2krx s GLN 9 Cb 0.00 -2.19 0.16 0.00 0.00 0.00 0.00 33.01 30.99 2krx s GLN 9 CO 0.00 -0.52 0.98 -0.25 0.00 0.00 0.00 175.29 175.50 2krx n ASP 10 N -0.84 0.16 -4.23 12.60 9.92 -1.26 -4.73 116.55 128.17 2krx n ASP 10 Ca 0.09 -1.41 -0.30 0.00 -0.53 0.00 0.00 54.79 52.64 2krx n ASP 10 Cb 0.51 -0.74 -0.16 0.00 -0.64 0.00 0.00 41.12 40.08 2krx n ASP 10 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 2krx s ASN 11 N -4.61 2.88 -0.09 -2.24 4.22 -1.26 -1.13 114.94 112.71 2krx s ASN 11 Ca 0.56 -0.49 -0.01 0.00 -2.14 0.00 0.00 52.86 50.79 2krx s ASN 11 Cb -0.02 -0.89 -0.03 0.00 1.28 0.00 0.00 41.25 41.59 2krx s ASN 11 CO 0.39 0.21 -0.04 -0.36 -2.04 0.00 0.00 177.10 175.26 2krx s PHE 12 N -0.03 3.03 -0.64 1.54 0.40 0.15 -2.88 117.98 119.55 2krx s PHE 12 Ca -0.06 0.02 -0.22 0.00 -0.60 0.00 0.00 56.93 56.07 2krx s PHE 12 Cb -0.14 -1.78 0.08 0.00 0.51 0.00 0.00 43.02 41.68 2krx s PHE 12 CO 0.04 0.31 0.90 0.14 0.70 0.00 0.00 175.22 177.31 2krx s VAL 13 N -0.61 4.44 -0.36 -0.44 -7.23 -0.41 -0.75 120.40 115.03 2krx s VAL 13 Ca 0.10 -0.50 -0.19 0.00 -1.81 0.00 0.00 61.98 59.57 2krx s VAL 13 Cb -0.12 -4.64 0.00 0.00 0.56 0.00 0.00 36.38 32.19 2krx s VAL 13 CO 0.02 -1.38 0.56 -0.69 -0.31 0.00 0.00 175.10 173.30 2krx s VAL 14 N 3.74 4.96 -0.41 1.32 1.01 0.07 -3.34 120.40 127.75 2krx s VAL 14 Ca 0.20 0.36 -0.16 0.00 0.00 0.00 0.00 61.98 62.37 2krx s VAL 14 Cb -0.19 -4.03 0.02 0.00 0.00 0.00 0.00 36.38 32.18 2krx s VAL 14 CO 0.09 -0.30 0.38 -0.76 0.00 0.00 0.00 175.10 174.51 2krx s LEU 15 N 2.53 4.90 0.20 3.92 1.43 0.14 -4.08 118.68 127.71 2krx s LEU 15 Ca 0.21 -0.70 0.10 0.00 -1.03 0.00 0.00 54.13 52.70 2krx s LEU 15 Cb -0.15 -2.30 -0.04 0.00 0.03 0.00 0.00 46.19 43.73 2krx s LEU 15 CO 0.14 -0.50 -0.15 -0.70 0.23 0.00 0.00 176.35 175.38 2krx s GLU 16 N 1.96 1.86 0.51 1.70 2.12 0.17 -0.96 118.70 126.05 2krx s GLU 16 Ca 0.09 -1.40 0.23 0.00 0.36 0.00 0.00 54.97 54.25 2krx s GLU 16 Cb -0.18 -2.02 1.32 0.00 0.26 0.00 0.00 34.13 33.51 2krx s GLU 16 CO 0.12 0.41 1.98 1.15 -0.54 0.00 0.00 175.26 178.38 2krx h THR 17 N 2.81 0.75 -0.16 -1.70 2.02 -1.91 -0.97 112.91 113.75 2krx h THR 17 Ca -0.46 -0.03 0.00 0.00 0.77 0.00 0.00 66.41 66.69 2krx h THR 17 Cb 1.21 0.65 0.00 0.00 -1.74 0.00 0.00 68.15 68.27 2krx h THR 17 CO 0.53 0.02 0.00 -3.20 0.37 0.00 0.00 175.52 173.24 2krx n ASN 18 N -4.40 2.43 -3.05 4.18 2.85 -1.26 -4.82 115.26 111.19 2krx n ASN 18 Ca 0.11 -1.71 -0.09 0.00 -0.11 0.00 0.00 54.58 52.78 2krx n ASN 18 Cb 0.59 -0.10 -0.03 0.00 1.24 0.00 0.00 39.78 41.48 2krx n ASN 18 CO 0.00 0.00 0.00 -1.58 -2.11 0.00 0.00 177.26 173.57 2krx s GLN 19 N -1.02 0.93 0.55 1.20 0.74 -0.37 -5.15 119.66 116.53 2krx s GLN 19 Ca 0.19 -1.06 -0.05 0.00 0.05 0.00 0.00 55.36 54.49 2krx s GLN 19 Cb 0.12 -0.36 -0.00 0.00 1.10 0.00 0.00 33.01 33.87 2krx s GLN 19 CO 0.16 -1.29 0.84 -1.25 -0.55 0.00 0.00 175.29 173.20 2krx s PRO 20 N 1.00 3.06 -1.71 1.67 0.04 -1.20 -0.66 135.00 137.20 2krx s PRO 20 Ca 0.26 -0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.25 2krx s PRO 20 Cb -0.02 -2.34 0.00 0.00 0.04 0.00 0.00 34.50 32.18 2krx s PRO 20 CO -0.08 -0.54 0.00 -1.91 0.04 0.00 0.00 177.00 174.52 2krx n GLU 21 N -2.44 -1.17 -4.81 4.56 4.07 -1.26 -4.95 120.64 114.64 2krx n GLU 21 Ca 0.03 1.05 -0.33 0.00 -0.06 0.00 0.00 57.16 57.85 2krx n GLU 21 Cb 0.57 -5.27 -0.14 0.00 -0.06 0.00 0.00 31.44 26.54 2krx n GLU 21 CO 0.00 0.00 0.00 -1.14 -0.06 0.00 0.00 177.13 175.93 2krx s GLN 22 N -3.58 3.03 0.00 5.31 2.00 -1.26 -5.04 119.66 120.12 2krx s GLN 22 Ca 0.00 -0.68 0.05 0.00 -2.00 0.00 0.00 55.36 52.73 2krx s GLN 22 Cb 0.00 -2.54 -0.03 0.00 0.80 0.00 0.00 33.01 31.24 2krx s GLN 22 CO 0.00 0.39 -0.13 -0.59 -0.50 0.00 0.00 175.29 174.46 2krx s PHE 23 N -0.12 2.71 0.09 1.67 -0.71 -1.26 -0.75 117.98 119.61 2krx s PHE 23 Ca -0.01 -0.15 -0.09 0.00 -1.04 0.00 0.00 56.93 55.64 2krx s PHE 23 Cb -0.14 -1.56 -0.00 0.00 -1.21 0.00 0.00 43.02 40.11 2krx s PHE 23 CO 0.03 0.27 0.18 -0.48 -1.34 0.00 0.00 175.22 173.89 2krx s LEU 24 N -1.22 1.45 0.72 -1.99 2.34 0.07 -4.94 118.68 115.10 2krx s LEU 24 Ca 0.15 -0.65 -0.11 0.00 0.06 0.00 0.00 54.13 53.58 2krx s LEU 24 Cb -0.11 1.01 0.02 0.00 -0.56 0.00 0.00 46.19 46.55 2krx s LEU 24 CO 0.05 -0.72 1.07 0.42 -1.06 0.00 0.00 176.35 176.11 2krx s THR 25 N -3.80 3.74 0.29 5.48 -4.23 -1.26 0.30 115.64 116.15 2krx s THR 25 Ca 0.05 0.57 0.03 0.00 -1.18 0.00 0.00 61.69 61.15 2krx s THR 25 Cb 0.05 -3.40 0.28 0.00 1.34 0.00 0.00 72.50 70.76 2krx s THR 25 CO -0.11 -0.74 1.75 0.74 -0.54 0.00 0.00 174.62 175.73 2krx h THR 26 N -0.76 0.66 -0.46 3.99 2.02 -1.41 -0.10 112.91 116.85 2krx h THR 26 Ca -0.45 -0.22 -0.04 0.00 0.77 0.00 0.00 66.41 66.47 2krx h THR 26 Cb 1.23 -0.02 -0.02 0.00 -1.74 0.00 0.00 68.15 67.60 2krx h THR 26 CO 0.60 0.11 0.12 0.40 0.37 0.00 0.00 175.52 177.12 2krx h ILE 27 N 0.63 1.23 -0.54 3.11 1.08 -1.92 0.18 117.51 121.28 2krx h ILE 27 Ca 0.53 -0.80 -0.03 0.00 -0.39 0.00 0.00 64.86 64.17 2krx h ILE 27 Cb 0.85 0.88 -0.02 0.00 -3.07 0.00 0.00 36.82 35.46 2krx h ILE 27 CO -0.41 0.28 0.20 -0.33 -0.69 0.00 0.00 178.15 177.21 2krx h GLU 28 N 0.61 0.82 -0.69 2.37 5.08 -1.62 -2.14 114.58 119.01 2krx h GLU 28 Ca 0.15 -0.16 -0.06 0.00 -1.00 0.00 0.00 59.36 58.29 2krx h GLU 28 Cb 0.30 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 29.40 2krx h GLU 28 CO -0.00 0.73 0.21 1.25 -1.00 0.00 0.00 179.01 180.19 2krx h LEU 29 N 0.74 1.00 -0.08 1.33 5.85 -0.79 -0.80 115.31 122.55 2krx h LEU 29 Ca 0.18 -0.19 0.02 0.00 0.84 0.00 0.00 57.88 58.73 2krx h LEU 29 Cb 0.22 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.98 2krx h LEU 29 CO -0.01 0.94 -0.02 0.25 -0.34 0.00 0.00 178.44 179.26 2krx h LEU 30 N 1.02 -0.07 -0.74 2.25 6.46 -0.23 0.28 115.31 124.29 2krx h LEU 30 Ca 0.22 0.02 -0.13 0.00 -0.12 0.00 0.00 57.88 57.87 2krx h LEU 30 Cb 0.30 0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.27 2krx h LEU 30 CO -0.01 -0.02 -0.52 -0.33 -0.62 0.00 0.00 178.44 176.94 2krx h GLU 31 N 0.01 0.29 0.20 1.25 5.08 -1.27 -1.58 114.58 118.55 2krx h GLU 31 Ca 0.04 -0.17 -0.01 0.00 -1.00 0.00 0.00 59.36 58.22 2krx h GLU 31 Cb 0.06 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.33 2krx h GLU 31 CO -0.08 0.74 -0.10 -0.22 -1.00 0.00 0.00 179.01 178.35 2krx h LYS 32 N 0.23 -0.26 -0.64 2.33 3.64 -0.77 -2.78 116.57 118.32 2krx h LYS 32 Ca 0.01 0.02 0.06 0.00 -1.27 0.00 0.00 60.65 59.47 2krx h LYS 32 Cb 1.00 0.06 -0.06 0.00 -0.41 0.00 0.00 32.23 32.82 2krx h LYS 32 CO 0.08 -0.02 0.34 -0.07 -2.27 0.00 0.00 179.45 177.51 2krx h LEU 33 N -0.48 0.48 -0.23 5.20 3.38 -0.35 -2.21 115.31 121.10 2krx h LEU 33 Ca -0.03 0.04 0.05 0.00 0.09 0.00 0.00 57.88 58.02 2krx h LEU 33 Cb 0.36 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 41.02 2krx h LEU 33 CO 0.05 0.31 -0.05 0.11 0.09 0.00 0.00 178.44 178.94 2krx h LYS 34 N 0.62 0.01 -0.48 1.13 1.57 -1.24 0.41 116.57 118.58 2krx h LYS 34 Ca 0.29 -0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 59.04 2krx h LYS 34 Cb 0.21 -0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.50 2krx h LYS 34 CO -0.20 0.00 0.19 0.78 -0.57 0.00 0.00 179.45 179.66 2krx h GLY 35 N 0.01 0.78 1.74 3.86 0.00 -1.18 0.23 103.07 108.50 2krx h GLY 35 Ca 0.11 -0.43 -0.14 0.00 0.00 0.00 0.00 47.33 46.87 2krx h GLY 35 CO -0.23 0.40 -0.57 0.83 0.00 0.00 0.00 176.54 176.97 2krx h GLU 36 N 0.64 0.27 -0.16 4.80 5.08 -1.12 -2.39 114.58 121.70 2krx h GLU 36 Ca 0.16 -0.17 -0.15 0.00 -1.00 0.00 0.00 59.36 58.20 2krx h GLU 36 Cb 0.20 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.48 2krx h GLU 36 CO -0.01 0.76 -0.50 1.25 -1.00 0.00 0.00 179.01 179.51 2krx h LEU 37 N 0.20 0.71 -1.24 1.33 5.85 0.14 -3.09 115.31 119.21 2krx h LEU 37 Ca -0.00 -0.60 -0.01 0.00 0.84 0.00 0.00 57.88 58.11 2krx h LEU 37 Cb 1.06 -0.21 -0.00 0.00 0.37 0.00 0.00 40.66 41.88 2krx h LEU 37 CO 0.09 1.18 -0.04 1.05 -0.34 0.00 0.00 178.44 180.38 2krx h GLU 38 N 0.27 0.00 -0.14 1.25 4.11 -0.50 -0.97 114.58 118.60 2krx h GLU 38 Ca -0.02 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.41 2krx h GLU 38 Cb 1.12 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.37 2krx h GLU 38 CO 0.11 0.04 0.00 0.36 0.07 0.00 0.00 179.01 179.59 2krx n LYS 39 N -3.15 1.73 -3.52 1.06 2.85 -0.91 -4.81 118.16 111.42 2krx n LYS 39 Ca 0.01 -1.09 -0.35 0.00 -1.05 0.00 0.00 58.31 55.83 2krx n LYS 39 Cb 0.35 -1.41 -0.05 0.00 -0.65 0.00 0.00 35.03 33.27 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 -1.82 5.03 0.27 0.58 1.09 -0.37 -5.04 121.20 120.94 2krx s ILE 40 Ca 0.33 0.52 -0.29 0.00 -1.10 0.00 0.00 60.65 60.11 2krx s ILE 40 Cb 0.18 -3.66 -0.10 0.00 -1.06 0.00 0.00 42.46 37.82 2krx s ILE 40 CO 0.28 0.25 1.31 -0.44 -0.10 0.00 0.00 174.94 176.23 2krx s SER 41 N -1.81 6.85 0.56 3.58 0.01 -1.26 -4.90 113.70 116.73 2krx s SER 41 Ca 0.35 2.54 0.25 0.00 1.31 0.00 0.00 55.95 60.40 2krx s SER 41 Cb -0.14 -2.63 1.53 0.00 0.21 0.00 0.00 66.02 64.99 2krx s SER 41 CO 0.19 -0.52 2.13 -0.26 0.41 0.00 0.00 173.24 175.19 2krx h PHE 42 N 4.36 0.00 0.00 2.43 0.04 -1.93 0.75 116.94 122.59 2krx h PHE 42 Ca -0.47 0.00 -0.06 0.00 2.80 0.00 0.00 57.97 60.25 2krx h PHE 42 Cb 1.22 0.00 -0.01 0.00 2.20 0.00 0.00 35.95 39.36 2krx h PHE 42 CO 0.59 0.00 -0.27 0.77 -0.60 0.00 0.00 178.31 178.80 2krx h SER 43 N 0.00 0.00 0.41 2.17 0.02 -1.99 -3.18 113.55 110.99 2krx h SER 43 Ca 0.07 0.00 -0.31 0.00 -0.84 0.00 0.00 61.79 60.71 2krx h SER 43 Cb 0.34 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.86 2krx h SER 43 CO -0.00 0.27 -1.66 0.44 -1.14 0.00 0.00 176.83 174.74 2krx h ASP 44 N 0.00 0.28 -4.10 3.07 5.19 -1.22 -3.47 116.42 116.17 2krx h ASP 44 Ca -0.00 -0.47 -0.47 0.00 -0.62 0.00 0.00 57.03 55.47 2krx h ASP 44 Cb 0.56 -0.09 0.02 0.00 0.18 0.00 0.00 39.33 40.00 2krx h ASP 44 CO 0.03 1.40 0.37 -1.48 -3.12 0.00 0.00 179.24 176.45 2krx s LEU 45 N -6.75 3.80 0.51 1.55 0.05 -1.10 -4.98 118.68 111.76 2krx s LEU 45 Ca -0.10 1.83 -0.19 0.00 0.05 0.00 0.00 54.13 55.71 2krx s LEU 45 Cb 0.07 -4.55 -0.11 0.00 -2.05 0.00 0.00 46.19 39.55 2krx s LEU 45 CO 0.83 -0.72 0.36 -2.65 -0.55 0.00 0.00 176.35 173.62 2krx n PRO 46 N -1.09 0.39 -0.23 1.48 -0.02 -1.26 -4.76 135.00 129.51 2krx n PRO 46 Ca 0.08 0.15 -0.02 0.00 -2.02 0.00 0.00 63.50 61.69 2krx n PRO 46 Cb 0.53 -1.46 0.17 0.00 -0.02 0.00 0.00 33.50 32.72 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 0.33 0.93 -1.36 2.45 5.85 -1.93 -1.53 115.31 120.05 2krx h LEU 47 Ca -0.43 -0.09 -0.07 0.00 0.84 0.00 0.00 57.88 58.13 2krx h LEU 47 Cb 1.41 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 42.20 2krx h LEU 47 CO 0.47 0.77 -0.30 -0.08 -0.34 0.00 0.00 178.44 178.96 2krx h GLU 48 N 1.04 0.02 0.00 1.25 4.81 -2.00 -1.09 114.58 118.62 2krx h GLU 48 Ca 0.26 -0.01 -0.12 0.00 -0.13 0.00 0.00 59.36 59.36 2krx h GLU 48 Cb 0.07 -0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.43 2krx h GLU 48 CO -0.04 0.33 -0.55 -0.07 -0.73 0.00 0.00 179.01 177.95 2krx h LEU 49 N 0.02 0.00 -1.32 1.64 3.38 -1.64 -2.02 115.31 115.37 2krx h LEU 49 Ca 0.00 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.90 2krx h LEU 49 Cb 0.55 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.29 2krx h LEU 49 CO 0.04 0.55 -0.33 1.56 0.09 0.00 0.00 178.44 180.35 2krx h GLN 50 N 0.00 0.00 0.01 1.13 4.20 -0.59 -2.56 115.11 117.31 2krx h GLN 50 Ca -0.01 0.00 -0.20 0.00 0.06 0.00 0.00 58.65 58.50 2krx h GLN 50 Cb 1.10 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.86 2krx h GLN 50 CO 0.07 0.33 -0.92 0.87 -0.67 0.00 0.00 178.83 178.52 2krx h LYS 51 N 0.00 0.19 -6.54 1.46 1.57 -0.86 -3.42 116.57 108.96 2krx h LYS 51 Ca -0.00 -0.22 -0.56 0.00 -1.87 0.00 0.00 60.65 57.99 2krx h LYS 51 Cb 0.63 0.07 -0.06 0.00 0.08 0.00 0.00 32.23 32.95 2krx h LYS 51 CO 0.04 0.98 1.06 -0.51 -0.57 0.00 0.00 179.45 180.45 2krx s LEU 52 N -7.35 3.56 0.47 2.94 1.43 -0.81 -4.86 118.68 114.07 2krx s LEU 52 Ca -0.03 0.72 0.26 0.00 -1.03 0.00 0.00 54.13 54.06 2krx s LEU 52 Cb 0.10 -3.48 0.71 0.00 0.03 0.00 0.00 46.19 43.55 2krx s LEU 52 CO 0.83 -1.45 1.74 -2.24 0.23 0.00 0.00 176.35 175.46 2krx h ASP 53 N 10.62 0.00 -3.42 2.29 2.03 -1.83 -3.43 116.42 122.68 2krx h ASP 53 Ca -0.27 0.00 -0.59 0.00 -0.73 0.00 0.00 57.03 55.44 2krx h ASP 53 Cb 1.10 0.00 -0.09 0.00 -0.83 0.00 0.00 39.33 39.50 2krx h ASP 53 CO 1.10 0.04 -0.02 -0.55 -1.03 0.00 0.00 179.24 178.78 2krx s SER 54 N -6.04 6.64 0.08 4.15 0.15 -1.26 -4.99 113.70 112.43 2krx s SER 54 Ca 0.05 0.77 -0.21 0.00 0.70 0.00 0.00 55.95 57.25 2krx s SER 54 Cb 0.07 -2.31 -0.10 0.00 -1.71 0.00 0.00 66.02 61.96 2krx s SER 54 CO 0.63 -0.16 1.59 0.25 1.20 0.00 0.00 173.24 176.76 2krx h LEU 55 N 7.66 0.24 -1.58 3.45 5.85 -1.98 -2.70 115.31 126.25 2krx h LEU 55 Ca -0.35 -0.20 0.10 0.00 0.84 0.00 0.00 57.88 58.27 2krx h LEU 55 Cb 1.16 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 42.09 2krx h LEU 55 CO 0.75 0.37 0.43 1.55 -0.34 0.00 0.00 178.44 181.20 2krx h PRO 56 N 0.09 0.46 -0.63 5.25 0.13 -1.94 -1.53 132.00 133.83 2krx h PRO 56 Ca 0.05 -0.03 -0.08 0.00 -0.87 0.00 0.00 66.00 65.07 2krx h PRO 56 Cb 0.22 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 31.22 2krx h PRO 56 CO -0.00 0.31 0.07 0.00 -0.23 0.00 0.00 178.00 178.15 2krx h ALA 57 N 1.67 0.93 -0.01 -0.56 0.00 -1.91 0.19 119.26 119.57 2krx h ALA 57 Ca 0.30 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.93 2krx h ALA 57 Cb 0.53 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 2krx h ALA 57 CO -0.09 0.66 0.00 1.96 0.00 0.00 0.00 179.25 181.78 2krx h GLN 58 N 0.99 0.01 -0.56 0.00 4.20 -0.99 -0.13 115.11 118.62 2krx h GLN 58 Ca 0.19 -0.00 -0.05 0.00 0.06 0.00 0.00 58.65 58.85 2krx h GLN 58 Cb 0.47 -0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.22 2krx h GLN 58 CO 0.02 0.25 0.16 0.00 -0.67 0.00 0.00 178.83 178.58 2krx h ALA 59 N 0.76 0.74 -0.60 3.87 0.00 -1.23 -1.61 119.26 121.19 2krx h ALA 59 Ca 0.00 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 2krx h ALA 59 Cb 0.24 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.79 2krx h ALA 59 CO 0.00 0.42 0.37 1.96 0.00 0.00 0.00 179.25 182.00 2krx h GLN 60 N 0.80 0.81 -0.49 0.00 1.08 -0.59 -1.94 115.11 114.77 2krx h GLN 60 Ca 0.18 -0.07 0.06 0.00 -1.45 0.00 0.00 58.65 57.37 2krx h GLN 60 Cb 0.31 -0.17 -0.05 0.00 -0.05 0.00 0.00 27.48 27.52 2krx h GLN 60 CO -0.00 0.58 0.20 1.25 -0.95 0.00 0.00 178.83 179.91 2krx h HIS 61 N 0.81 0.36 0.05 2.96 2.76 -0.65 -1.61 115.15 119.83 2krx h HIS 61 Ca 0.22 0.02 0.02 0.00 -2.20 0.00 0.00 60.37 58.43 2krx h HIS 61 Cb -0.03 -0.09 -0.04 0.00 1.55 0.00 0.00 27.41 28.81 2krx h HIS 61 CO -0.02 0.14 -0.23 -0.07 -1.30 0.00 0.00 177.93 176.45 2krx h LEU 62 N 0.39 -0.66 -1.04 0.26 3.38 -0.85 -1.01 115.31 115.78 2krx h LEU 62 Ca 0.23 0.09 0.11 0.00 0.09 0.00 0.00 57.88 58.40 2krx h LEU 62 Cb 0.21 0.26 -0.08 0.00 0.09 0.00 0.00 40.66 41.14 2krx h LEU 62 CO -0.21 -0.31 0.63 0.40 0.09 0.00 0.00 178.44 179.04 2krx h ILE 63 N -0.39 0.94 0.00 1.22 2.04 -0.93 -1.77 117.51 118.61 2krx h ILE 63 Ca 0.05 -0.34 0.00 0.00 1.00 0.00 0.00 64.86 65.56 2krx h ILE 63 Cb 0.44 -0.15 0.00 0.00 -0.74 0.00 0.00 36.82 36.38 2krx h ILE 63 CO -0.17 0.18 -0.37 0.44 0.00 0.00 0.00 178.15 178.23 2krx h ASP 64 N 1.00 0.00 0.00 1.72 3.32 -0.90 -3.41 116.42 118.15 2krx h ASP 64 Ca 0.48 -0.07 0.00 0.00 0.02 0.00 0.00 57.03 57.46 2krx h ASP 64 Cb 0.45 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.00 2krx h ASP 64 CO -0.24 0.04 -0.45 0.35 -1.72 0.00 0.00 179.24 177.21 2krx n THR 65 N -2.45 0.88 -3.61 0.35 -2.24 -0.42 -5.09 114.28 101.70 2krx n THR 65 Ca 0.04 0.27 -0.11 0.00 -2.27 0.00 0.00 64.05 61.98 2krx n THR 65 Cb 0.47 -1.85 -0.04 0.00 -2.10 0.00 0.00 70.33 66.81 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 -5.29 -0.28 -0.46 3.42 0.01 -0.73 -5.09 113.70 105.27 2krx s SER 66 Ca -0.13 -0.26 -0.13 0.00 1.31 0.00 0.00 55.95 56.74 2krx s SER 66 Cb 0.02 0.49 0.08 0.00 0.21 0.00 0.00 66.02 66.82 2krx s SER 66 CO 0.19 -0.86 0.36 0.00 0.41 0.00 0.00 173.24 173.35 2krx s GLU 68 N 1.55 0.24 -0.28 0.00 2.12 -1.26 -4.93 118.70 116.14 2krx s GLU 68 Ca 0.04 0.56 -0.21 0.00 0.36 0.00 0.00 54.97 55.71 2krx s GLU 68 Cb -0.25 0.33 0.12 0.00 0.26 0.00 0.00 34.13 34.59 2krx s GLU 68 CO 0.04 -0.13 0.94 -1.17 -0.54 0.00 0.00 175.26 174.40 2krx s LEU 69 N 2.54 -0.56 -0.38 2.70 2.96 -1.25 -5.08 118.68 119.61 2krx s LEU 69 Ca -0.01 0.98 -0.15 0.00 -0.22 0.00 0.00 54.13 54.73 2krx s LEU 69 Cb -0.07 1.95 0.00 0.00 0.50 0.00 0.00 46.19 48.57 2krx s LEU 69 CO -0.16 -0.16 0.35 -0.62 -1.32 0.00 0.00 176.35 174.44 2krx s ASP 70 N 0.80 6.15 -0.12 3.68 2.15 -1.26 -2.18 116.67 125.89 2krx s ASP 70 Ca -0.03 -0.52 0.08 0.00 0.43 0.00 0.00 52.55 52.52 2krx s ASP 70 Cb -0.05 -2.19 0.46 0.00 -0.30 0.00 0.00 42.92 40.85 2krx s ASP 70 CO -0.10 -0.41 1.22 1.33 -0.17 0.00 0.00 175.17 177.04 2krx n VAL 71 N 5.25 1.48 -0.43 1.11 0.24 -0.99 -5.00 118.33 120.00 2krx n VAL 71 Ca -0.10 -0.78 0.06 0.00 -2.04 0.00 0.00 64.34 61.49 2krx n VAL 71 Cb 0.48 -0.32 -0.02 0.00 -1.47 0.00 0.00 33.84 32.52 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 0.43 -1.82 2.65 7.63 0.00 -1.24 -4.80 105.19 108.04 2krx n GLY 72 Ca 0.16 -1.40 -0.08 0.00 0.00 0.00 0.00 46.02 44.69 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 -2.09 -0.13 -0.88 4.61 0.00 -1.26 -1.01 120.51 119.75 2krx n ALA 73 Ca -0.00 0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.57 2krx n ALA 73 Cb 0.20 -1.48 0.00 0.00 0.00 0.00 0.00 19.45 18.17 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 -0.33 0.47 3.65 0.00 0.00 -1.26 -5.05 105.19 102.67 2krx n GLY 74 Ca -0.08 -0.81 -0.33 0.00 0.00 0.00 0.00 46.02 44.80 2krx n GLY 74 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2krx s LYS 75 N -1.49 2.74 0.22 1.61 1.02 -0.18 -5.01 119.74 118.65 2krx s LYS 75 Ca 0.00 -0.62 0.07 0.00 0.02 0.00 0.00 55.97 55.45 2krx s LYS 75 Cb 0.00 -2.63 -0.04 0.00 -0.52 0.00 0.00 37.83 34.64 2krx s LYS 75 CO 0.00 0.63 0.09 0.71 -0.92 0.00 0.00 175.35 175.86 2krx s TYR 76 N -1.02 2.96 -0.13 3.18 2.02 -1.26 -2.34 117.35 120.76 2krx s TYR 76 Ca 0.18 -0.12 -0.00 0.00 -0.37 0.00 0.00 57.07 56.75 2krx s TYR 76 Cb -0.11 -1.37 0.03 0.00 -0.40 0.00 0.00 41.96 40.10 2krx s TYR 76 CO 0.08 0.54 -0.07 -1.17 -1.57 0.00 0.00 175.55 173.37 2krx s LEU 77 N -3.43 1.33 -0.13 -1.29 2.96 -0.92 -2.99 118.68 114.21 2krx s LEU 77 Ca 0.31 -0.43 -0.00 0.00 -0.22 0.00 0.00 54.13 53.78 2krx s LEU 77 Cb -0.08 -0.86 -0.02 0.00 0.50 0.00 0.00 46.19 45.73 2krx s LEU 77 CO 0.22 -0.14 -0.12 -1.10 -1.32 0.00 0.00 176.35 173.89 2krx s GLN 78 N 1.68 3.35 -0.05 1.98 -0.21 -0.14 -3.93 119.66 122.35 2krx s GLN 78 Ca 0.03 -0.67 -0.01 0.00 0.02 0.00 0.00 55.36 54.74 2krx s GLN 78 Cb -0.14 -2.64 0.03 0.00 1.00 0.00 0.00 33.01 31.26 2krx s GLN 78 CO -0.08 0.25 0.03 1.67 -2.12 0.00 0.00 175.29 175.04 2krx s TRP 79 N 0.26 0.32 -0.03 0.91 -2.14 -1.26 0.23 118.94 117.23 2krx s TRP 79 Ca -0.09 0.05 -0.01 0.00 2.66 0.00 0.00 56.10 58.72 2krx s TRP 79 Cb -0.15 -0.57 0.03 0.00 -3.10 0.00 0.00 33.47 29.67 2krx s TRP 79 CO 0.05 -0.22 0.07 1.52 -2.66 0.00 0.00 176.95 175.71 2krx s TYR 80 N 1.83 -0.05 0.16 1.66 1.13 -1.21 -4.71 117.35 116.17 2krx s TYR 80 Ca 0.02 0.24 -0.30 0.00 -1.41 0.00 0.00 57.07 55.61 2krx s TYR 80 Cb -0.12 -0.14 -0.07 0.00 -1.10 0.00 0.00 41.96 40.52 2krx s TYR 80 CO -0.03 -0.10 1.10 0.00 -2.51 0.00 0.00 175.55 174.00 2krx s ALA 81 N 0.90 3.36 -0.67 9.51 0.00 -1.26 -1.28 121.76 132.32 2krx s ALA 81 Ca -0.07 0.80 -0.26 0.00 0.00 0.00 0.00 51.96 52.43 2krx s ALA 81 Cb -0.10 -3.36 0.04 0.00 0.00 0.00 0.00 23.12 19.70 2krx s ALA 81 CO -0.03 -0.22 1.14 0.14 0.00 0.00 0.00 175.76 176.78 2krx s VAL 82 N -0.08 4.01 -0.11 0.00 -7.23 -1.14 -4.92 120.40 110.93 2krx s VAL 82 Ca 0.50 0.26 -0.01 0.00 -1.81 0.00 0.00 61.98 60.93 2krx s VAL 82 Cb -0.29 -4.78 0.03 0.00 0.56 0.00 0.00 36.38 31.90 2krx s VAL 82 CO 0.34 -1.58 -0.05 -0.13 -0.31 0.00 0.00 175.10 173.36 2krx s ARG 83 N 4.95 1.31 0.00 4.82 0.52 -1.26 -4.89 118.95 124.40 2krx s ARG 83 Ca 0.32 -0.22 0.00 0.00 -0.52 0.00 0.00 55.73 55.31 2krx s ARG 83 Cb -0.11 -1.54 0.00 0.00 0.52 0.00 0.00 34.95 33.82 2krx s ARG 83 CO 0.16 -0.31 0.00 -0.11 0.02 0.00 0.00 175.30 175.06 2krx n LEU 84 N 4.98 0.00 0.00 2.53 7.94 -1.26 -4.91 117.00 126.27 2krx n LEU 84 Ca -0.11 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.79 2krx n LEU 84 Cb 0.50 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.45 2krx n LEU 84 CO 0.15 0.00 0.00 -0.62 -1.11 0.00 0.00 177.39 175.81 2krx n GLU 85 N -0.50 0.00 -0.36 1.96 -0.58 -1.26 -1.27 120.64 118.63 2krx n GLU 85 Ca 0.00 0.00 0.06 0.00 -0.42 0.00 0.00 57.16 56.80 2krx n GLU 85 Cb 0.00 0.00 0.23 0.00 -0.57 0.00 0.00 31.44 31.10 2krx n GLU 85 CO 0.00 0.00 0.00 1.57 -0.48 0.00 0.00 177.13 178.22 2krx h LYS 86 N 0.00 1.00 -2.11 3.49 2.10 -2.04 -3.45 116.57 115.56 2krx h LYS 86 Ca 0.00 -0.06 0.14 0.00 -2.00 0.00 0.00 60.65 58.73 2krx h LYS 86 Cb 0.00 -0.23 -0.16 0.00 -0.90 0.00 0.00 32.23 30.94 2krx h LYS 86 CO 0.00 0.66 0.56 -1.17 -2.00 0.00 0.00 179.45 177.50 2krx s LEU 87 N -10.18 -0.32 0.82 7.07 2.96 -0.39 -5.17 118.68 113.47 2krx s LEU 87 Ca -0.12 0.01 -0.11 0.00 -0.22 0.00 0.00 54.13 53.69 2krx s LEU 87 Cb 0.22 1.89 0.08 0.00 0.50 0.00 0.00 46.19 48.89 2krx s LEU 87 CO 0.81 -0.54 1.09 -0.70 -1.32 0.00 0.00 176.35 175.70 2krx s GLU 88 N -2.94 1.87 -0.23 1.98 2.56 -1.26 -4.52 118.70 116.16 2krx s GLU 88 Ca 0.06 0.72 -0.39 0.00 0.00 0.00 0.00 54.97 55.36 2krx s GLU 88 Cb -0.01 -1.89 -0.15 0.00 2.00 0.00 0.00 34.13 34.08 2krx s GLU 88 CO -0.08 -1.79 1.75 0.72 -0.56 0.00 0.00 175.26 175.30 2krx n HIS 89 N -3.56 2.07 -2.17 5.30 8.25 -1.26 -4.81 115.22 119.04 2krx n HIS 89 Ca 0.07 0.46 -0.43 0.00 -0.26 0.00 0.00 57.72 57.56 2krx n HIS 89 Cb 0.56 -2.49 0.00 0.00 1.12 0.00 0.00 29.99 29.18 2krx n HIS 89 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2krx n HIS 90 N 5.42 3.82 -4.95 4.41 -0.00 -1.26 -4.90 115.22 117.77 2krx n HIS 90 Ca 0.25 -2.95 -0.27 0.00 0.46 0.00 0.00 57.72 55.22 2krx n HIS 90 Cb 0.16 -2.41 -0.16 0.00 -0.12 0.00 0.00 29.99 27.46 2krx n HIS 90 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 2krx s HIS 91 N 2.69 1.79 -0.02 1.57 -3.43 -1.26 -5.01 115.29 111.62 2krx s HIS 91 Ca 0.47 -0.40 0.03 0.00 -0.80 0.00 0.00 55.06 54.36 2krx s HIS 91 Cb 0.09 -1.17 0.05 0.00 -1.43 0.00 0.00 32.58 30.12 2krx s HIS 91 CO -0.02 -0.08 1.02 0.72 -2.00 0.00 0.00 174.74 174.38 2krx n HIS 92 N 2.76 0.00 0.11 0.38 8.25 -1.26 -4.76 115.22 120.70 2krx n HIS 92 Ca -0.16 -0.15 -0.04 0.00 -0.26 0.00 0.00 57.72 57.11 2krx n HIS 92 Cb 0.53 -0.07 0.11 0.00 1.12 0.00 0.00 29.99 31.69 2krx n HIS 92 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 2krx h HIS 93 N 0.02 0.15 -0.02 4.41 -0.00 -2.02 -3.58 115.15 114.12 2krx h HIS 93 Ca -0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 60.37 60.30 2krx h HIS 93 Cb 1.35 -0.02 0.00 0.00 -0.00 0.00 0.00 27.41 28.74 2krx h HIS 93 CO 0.09 0.75 0.00 0.72 -0.00 0.00 0.00 177.93 179.49