#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 0.00 -6.45 2.12 0.11 -2.08 -3.44 132.00 122.26 2krx h PRO 2 Ca 0.00 0.00 -0.53 0.00 0.11 0.00 0.00 66.00 65.58 2krx h PRO 2 Cb 0.00 0.00 0.03 0.00 0.11 0.00 0.00 31.00 31.14 2krx h PRO 2 CO 0.00 0.00 1.16 -0.51 -0.21 0.00 0.00 178.00 178.44 2krx s ASP 3 N -5.89 6.44 0.52 -2.05 1.11 -1.26 -4.87 116.67 110.67 2krx s ASP 3 Ca 0.04 2.71 0.31 0.00 0.18 0.00 0.00 52.55 55.79 2krx s ASP 3 Cb 0.07 -2.55 1.22 0.00 1.07 0.00 0.00 42.92 42.73 2krx s ASP 3 CO 0.60 -1.02 1.93 1.55 1.18 0.00 0.00 175.17 179.41 2krx h PRO 4 N 9.37 0.00 -0.56 8.23 0.13 -2.06 -3.39 132.00 143.71 2krx h PRO 4 Ca -0.47 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.63 2krx h PRO 4 Cb 1.22 0.00 -0.16 0.00 0.13 0.00 0.00 31.00 32.19 2krx h PRO 4 CO 0.95 0.05 -0.28 -1.17 -0.23 0.00 0.00 178.00 177.31 2krx s LEU 5 N -6.32 -0.83 0.12 1.56 2.96 -1.26 -5.02 118.68 109.89 2krx s LEU 5 Ca 0.01 -0.82 0.07 0.00 -0.22 0.00 0.00 54.13 53.17 2krx s LEU 5 Cb 0.09 1.08 -0.21 0.00 0.50 0.00 0.00 46.19 47.65 2krx s LEU 5 CO 0.57 -0.05 1.26 -0.03 -1.32 0.00 0.00 176.35 176.79 2krx h MET 6 N 5.03 0.01 -0.08 1.98 1.85 -2.00 -3.23 114.93 118.49 2krx h MET 6 Ca 0.02 -0.01 0.00 0.00 -0.61 0.00 0.00 59.70 59.09 2krx h MET 6 Cb 1.16 0.01 0.00 0.00 0.43 0.00 0.00 31.60 33.20 2krx h MET 6 CO -0.04 1.00 0.00 0.66 -0.40 0.00 0.00 176.91 178.13 2krx n TYR 7 N -3.35 0.10 -4.86 1.39 4.01 -1.26 -5.01 117.16 108.19 2krx n TYR 7 Ca -0.01 -0.05 0.00 0.00 -0.16 0.00 0.00 57.90 57.68 2krx n TYR 7 Cb 0.94 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.97 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 -0.32 0.00 -1.78 -0.72 1.13 -1.22 -4.50 117.38 109.97 2krx n GLN 8 Ca 0.10 0.00 -0.41 0.00 -1.94 0.00 0.00 57.00 54.75 2krx n GLN 8 Cb 0.13 0.00 -0.03 0.00 0.11 0.00 0.00 30.24 30.45 2krx n GLN 8 CO 0.00 0.00 0.00 -1.14 -1.44 0.00 0.00 177.06 174.48 2krx s GLN 9 N 0.00 2.95 0.51 -1.09 0.74 -1.26 -4.94 119.66 116.57 2krx s GLN 9 Ca 0.00 1.55 0.05 0.00 0.05 0.00 0.00 55.36 57.01 2krx s GLN 9 Cb 0.00 -4.35 0.01 0.00 1.10 0.00 0.00 33.01 29.77 2krx s GLN 9 CO 0.00 -2.31 0.29 0.34 -0.55 0.00 0.00 175.29 173.06 2krx s ASP 10 N 8.23 4.52 -0.11 6.67 -1.08 -1.26 -4.83 116.67 128.82 2krx s ASP 10 Ca 0.89 -1.28 -0.02 0.00 -0.52 0.00 0.00 52.55 51.62 2krx s ASP 10 Cb -0.24 0.27 -0.03 0.00 -1.46 0.00 0.00 42.92 41.46 2krx s ASP 10 CO 0.31 -0.96 -0.03 0.20 0.52 0.00 0.00 175.17 175.21 2krx s ASN 11 N -4.14 4.91 -0.05 -0.34 0.01 -1.26 -0.85 114.94 113.21 2krx s ASN 11 Ca 0.30 -0.01 0.05 0.00 -0.71 0.00 0.00 52.86 52.49 2krx s ASN 11 Cb -0.01 -1.51 -0.00 0.00 0.41 0.00 0.00 41.25 40.13 2krx s ASN 11 CO 0.18 0.29 -0.19 -0.36 -1.51 0.00 0.00 177.10 175.51 2krx s PHE 12 N -0.36 1.96 -0.51 2.20 0.08 0.59 -4.56 117.98 117.37 2krx s PHE 12 Ca 0.06 -0.60 -0.23 0.00 0.12 0.00 0.00 56.93 56.27 2krx s PHE 12 Cb -0.12 -1.31 0.04 0.00 -0.57 0.00 0.00 43.02 41.05 2krx s PHE 12 CO 0.02 -0.21 0.86 0.08 -0.10 0.00 0.00 175.22 175.87 2krx s VAL 13 N 0.06 4.53 -0.48 -0.44 1.01 -0.55 -0.91 120.40 123.63 2krx s VAL 13 Ca -0.06 0.27 -0.15 0.00 0.00 0.00 0.00 61.98 62.05 2krx s VAL 13 Cb -0.13 -4.44 0.08 0.00 0.00 0.00 0.00 36.38 31.89 2krx s VAL 13 CO 0.03 -0.94 0.40 -0.69 0.00 0.00 0.00 175.10 173.90 2krx s VAL 14 N 3.59 5.10 -0.57 2.92 1.01 0.08 0.13 120.40 132.65 2krx s VAL 14 Ca 0.29 -1.18 -0.20 0.00 0.00 0.00 0.00 61.98 60.89 2krx s VAL 14 Cb -0.13 -4.09 0.08 0.00 0.00 0.00 0.00 36.38 32.24 2krx s VAL 14 CO 0.20 -0.62 0.73 -0.76 0.00 0.00 0.00 175.10 174.65 2krx s LEU 15 N 1.60 5.03 0.44 3.92 1.43 -0.79 -4.07 118.68 126.25 2krx s LEU 15 Ca 0.04 -1.13 -0.02 0.00 -1.03 0.00 0.00 54.13 51.99 2krx s LEU 15 Cb -0.25 -2.40 -0.02 0.00 0.03 0.00 0.00 46.19 43.55 2krx s LEU 15 CO 0.05 -1.09 0.70 -0.70 0.23 0.00 0.00 176.35 175.54 2krx s GLU 16 N 2.94 3.36 0.44 1.70 2.12 -1.07 -3.67 118.70 124.52 2krx s GLU 16 Ca 0.15 -0.14 0.21 0.00 0.36 0.00 0.00 54.97 55.55 2krx s GLU 16 Cb -0.21 -2.50 1.18 0.00 0.26 0.00 0.00 34.13 32.87 2krx s GLU 16 CO 0.09 -0.15 1.84 1.15 -0.54 0.00 0.00 175.26 177.66 2krx h THR 17 N 0.39 0.61 0.00 -1.70 2.02 -1.95 -1.38 112.91 110.91 2krx h THR 17 Ca -0.48 -0.11 0.00 0.00 0.77 0.00 0.00 66.41 66.60 2krx h THR 17 Cb 1.22 0.27 0.00 0.00 -1.74 0.00 0.00 68.15 67.91 2krx h THR 17 CO 0.61 0.06 0.00 -0.46 0.37 0.00 0.00 175.52 176.09 2krx n ASN 18 N -4.47 1.92 -3.93 4.18 0.23 -1.26 -4.94 115.26 106.98 2krx n ASN 18 Ca 0.21 -1.92 -0.31 0.00 -0.53 0.00 0.00 54.58 52.02 2krx n ASN 18 Cb 0.80 0.00 -0.15 0.00 -2.08 0.00 0.00 39.78 38.35 2krx n ASN 18 CO 0.00 0.00 0.00 -1.10 -0.93 0.00 0.00 177.26 175.23 2krx s GLN 19 N -0.92 1.28 0.07 -3.83 -1.52 -0.52 -5.11 119.66 109.11 2krx s GLN 19 Ca 0.00 -1.59 -0.23 0.00 -1.95 0.00 0.00 55.36 51.59 2krx s GLN 19 Cb 0.00 -2.81 -0.06 0.00 -0.22 0.00 0.00 33.01 29.91 2krx s GLN 19 CO 0.00 -0.93 0.69 -1.25 -0.25 0.00 0.00 175.29 173.56 2krx s PRO 20 N 1.14 4.42 -1.65 2.91 0.04 -1.26 -2.58 135.00 138.01 2krx s PRO 20 Ca 0.09 0.95 -0.02 0.00 0.04 0.00 0.00 61.00 62.06 2krx s PRO 20 Cb -0.18 -3.31 0.00 0.00 0.04 0.00 0.00 34.50 31.04 2krx s PRO 20 CO -0.13 0.43 0.29 0.39 0.04 0.00 0.00 177.00 178.02 2krx n GLU 21 N 2.33 -3.20 -2.91 4.56 4.71 -1.26 -4.93 120.64 119.94 2krx n GLU 21 Ca -0.06 0.95 -0.44 0.00 -0.01 0.00 0.00 57.16 57.61 2krx n GLU 21 Cb 0.50 -5.69 -0.03 0.00 -1.01 0.00 0.00 31.44 25.22 2krx n GLU 21 CO 0.00 0.00 0.00 -1.14 0.09 0.00 0.00 177.13 176.08 2krx s GLN 22 N -5.34 3.51 -0.15 3.49 0.74 -1.26 -4.99 119.66 115.66 2krx s GLN 22 Ca 0.14 -1.59 -0.10 0.00 0.05 0.00 0.00 55.36 53.86 2krx s GLN 22 Cb -0.06 -4.80 -0.05 0.00 1.10 0.00 0.00 33.01 29.20 2krx s GLN 22 CO 0.18 -1.78 0.18 -0.59 -0.55 0.00 0.00 175.29 172.73 2krx s PHE 23 N 2.95 3.51 0.10 1.67 -0.71 -1.26 -0.74 117.98 123.50 2krx s PHE 23 Ca 0.31 0.50 -0.02 0.00 -1.04 0.00 0.00 56.93 56.68 2krx s PHE 23 Cb -0.07 -2.12 -0.04 0.00 -1.21 0.00 0.00 43.02 39.58 2krx s PHE 23 CO -0.06 0.48 0.04 -0.48 -1.34 0.00 0.00 175.22 173.85 2krx s LEU 24 N -0.25 1.99 0.81 -1.99 2.34 -0.08 -4.92 118.68 116.58 2krx s LEU 24 Ca 0.13 -1.10 -0.12 0.00 0.06 0.00 0.00 54.13 53.11 2krx s LEU 24 Cb -0.12 0.33 0.08 0.00 -0.56 0.00 0.00 46.19 45.92 2krx s LEU 24 CO 0.02 -0.69 1.17 -0.89 -1.06 0.00 0.00 176.35 174.91 2krx s THR 25 N -3.99 2.03 0.18 5.48 2.01 -1.26 -0.30 115.64 119.79 2krx s THR 25 Ca 0.17 -0.03 -0.15 0.00 0.31 0.00 0.00 61.69 61.99 2krx s THR 25 Cb 0.07 -3.00 0.12 0.00 0.01 0.00 0.00 72.50 69.71 2krx s THR 25 CO -0.03 0.00 1.67 0.74 -0.69 0.00 0.00 174.62 176.31 2krx h THR 26 N -1.05 0.60 -0.21 -0.82 2.02 -1.32 -0.74 112.91 111.39 2krx h THR 26 Ca -0.46 -0.02 -0.04 0.00 0.77 0.00 0.00 66.41 66.66 2krx h THR 26 Cb 1.32 0.52 -0.01 0.00 -1.74 0.00 0.00 68.15 68.25 2krx h THR 26 CO 0.64 0.01 -0.04 0.40 0.37 0.00 0.00 175.52 176.90 2krx h ILE 27 N 0.07 1.28 -0.56 3.11 1.08 -1.93 -0.65 117.51 119.91 2krx h ILE 27 Ca 0.23 -1.00 -0.04 0.00 -0.39 0.00 0.00 64.86 63.66 2krx h ILE 27 Cb 0.35 1.50 -0.03 0.00 -3.07 0.00 0.00 36.82 35.58 2krx h ILE 27 CO -0.42 0.31 0.19 -0.33 -0.69 0.00 0.00 178.15 177.20 2krx h GLU 28 N 0.14 0.83 -0.48 2.37 3.07 -1.87 -1.16 114.58 117.48 2krx h GLU 28 Ca 0.06 -0.14 -0.10 0.00 -0.50 0.00 0.00 59.36 58.67 2krx h GLU 28 Cb 0.48 -0.14 -0.02 0.00 -0.84 0.00 0.00 28.75 28.23 2krx h GLU 28 CO 0.02 0.71 -0.09 1.25 -1.40 0.00 0.00 179.01 179.50 2krx h LEU 29 N 0.81 0.86 -0.39 1.33 5.85 -0.95 -0.98 115.31 121.84 2krx h LEU 29 Ca 0.19 -0.26 0.02 0.00 0.84 0.00 0.00 57.88 58.67 2krx h LEU 29 Cb 0.22 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 40.99 2krx h LEU 29 CO -0.01 0.97 0.23 0.25 -0.34 0.00 0.00 178.44 179.53 2krx h LEU 30 N 0.78 0.36 -0.90 2.25 6.46 -0.12 0.15 115.31 124.30 2krx h LEU 30 Ca 0.13 0.00 -0.09 0.00 -0.12 0.00 0.00 57.88 57.80 2krx h LEU 30 Cb 0.60 -0.07 -0.01 0.00 -0.73 0.00 0.00 40.66 40.44 2krx h LEU 30 CO 0.04 0.26 -0.20 -0.33 -0.62 0.00 0.00 178.44 177.59 2krx h GLU 31 N 0.46 0.58 -0.09 1.25 5.08 -1.07 0.05 114.58 120.84 2krx h GLU 31 Ca 0.16 -0.21 -0.02 0.00 -1.00 0.00 0.00 59.36 58.29 2krx h GLU 31 Cb 0.01 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.22 2krx h GLU 31 CO -0.08 0.75 -0.02 -0.22 -1.00 0.00 0.00 179.01 178.45 2krx h LYS 32 N 0.52 0.18 -0.64 2.33 3.64 -0.63 -2.62 116.57 119.34 2krx h LYS 32 Ca 0.08 -0.06 -0.07 0.00 -1.27 0.00 0.00 60.65 59.32 2krx h LYS 32 Cb 0.64 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.42 2krx h LYS 32 CO 0.05 0.48 0.12 -0.07 -2.27 0.00 0.00 179.45 177.75 2krx h LEU 33 N -0.14 0.99 -1.57 5.20 3.38 -0.61 -1.73 115.31 120.82 2krx h LEU 33 Ca 0.02 -0.22 -0.05 0.00 0.09 0.00 0.00 57.88 57.73 2krx h LEU 33 Cb 0.41 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 2krx h LEU 33 CO 0.01 0.98 -0.22 0.07 0.09 0.00 0.00 178.44 179.36 2krx h LYS 34 N 0.98 0.00 0.02 1.13 2.10 -0.97 0.40 116.57 120.23 2krx h LYS 34 Ca 0.20 0.00 -0.00 0.00 -2.00 0.00 0.00 60.65 58.85 2krx h LYS 34 Cb 0.40 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.73 2krx h LYS 34 CO 0.01 0.22 -0.01 0.78 -2.00 0.00 0.00 179.45 178.45 2krx h GLY 35 N 1.01 -0.02 1.02 0.07 0.00 -1.05 -1.87 103.07 102.23 2krx h GLY 35 Ca -0.00 0.01 0.01 0.00 0.00 0.00 0.00 47.33 47.35 2krx h GLY 35 CO 0.03 -0.01 0.65 0.83 0.00 0.00 0.00 176.54 178.04 2krx h GLU 36 N -0.77 1.29 -0.33 4.80 3.07 -1.05 -2.43 114.58 119.15 2krx h GLU 36 Ca -0.00 -0.08 -0.14 0.00 -0.50 0.00 0.00 59.36 58.64 2krx h GLU 36 Cb 0.72 -0.29 -0.00 0.00 -0.84 0.00 0.00 28.75 28.34 2krx h GLU 36 CO 0.00 0.85 -0.34 1.25 -1.40 0.00 0.00 179.01 179.37 2krx h LEU 37 N 1.33 0.88 -1.15 1.33 5.85 -0.28 -2.99 115.31 120.27 2krx h LEU 37 Ca 0.36 -0.47 -0.02 0.00 0.84 0.00 0.00 57.88 58.59 2krx h LEU 37 Cb -0.14 -0.25 -0.00 0.00 0.37 0.00 0.00 40.66 40.64 2krx h LEU 37 CO -0.08 1.17 -0.10 1.05 -0.34 0.00 0.00 178.44 180.14 2krx h GLU 38 N 0.60 0.00 -0.01 1.25 4.11 -1.08 -1.11 114.58 118.35 2krx h GLU 38 Ca 0.05 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.48 2krx h GLU 38 Cb 0.93 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.18 2krx h GLU 38 CO 0.08 0.10 -0.21 0.36 0.07 0.00 0.00 179.01 179.42 2krx n LYS 39 N -3.21 0.80 -3.53 1.06 2.85 -0.94 -4.82 118.16 110.37 2krx n LYS 39 Ca 0.01 -0.42 -0.36 0.00 -1.05 0.00 0.00 58.31 56.49 2krx n LYS 39 Cb 0.38 -1.49 -0.06 0.00 -0.65 0.00 0.00 35.03 33.22 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 -2.49 5.05 0.36 0.58 1.09 -0.42 -5.06 121.20 120.31 2krx s ILE 40 Ca 0.26 0.64 -0.28 0.00 -1.10 0.00 0.00 60.65 60.17 2krx s ILE 40 Cb 0.19 -3.68 -0.10 0.00 -1.06 0.00 0.00 42.46 37.82 2krx s ILE 40 CO 0.50 0.40 1.29 -0.94 -0.10 0.00 0.00 174.94 176.09 2krx s SER 41 N -1.48 6.63 0.47 3.58 1.04 -1.26 -4.91 113.70 117.76 2krx s SER 41 Ca 0.30 2.64 0.17 0.00 0.48 0.00 0.00 55.95 59.53 2krx s SER 41 Cb -0.15 -2.64 1.10 0.00 0.10 0.00 0.00 66.02 64.43 2krx s SER 41 CO 0.16 -0.63 2.02 -0.26 0.98 0.00 0.00 173.24 175.52 2krx h PHE 42 N 3.13 0.00 0.00 5.02 0.04 -1.91 -0.42 116.94 122.80 2krx h PHE 42 Ca -0.49 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.28 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 0.55 0.16 0.00 -1.13 -0.60 0.00 0.00 178.31 177.29 2krx n SER 43 N -4.24 0.70 -0.06 2.17 3.41 -1.26 -2.99 113.62 111.34 2krx n SER 43 Ca -0.02 0.66 -0.19 0.00 -0.26 0.00 0.00 58.87 59.05 2krx n SER 43 Cb 0.23 -0.81 -0.13 0.00 -0.26 0.00 0.00 64.21 63.24 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 -2.26 1.94 -4.81 4.04 9.92 -0.22 -4.96 116.55 120.21 2krx n ASP 44 Ca 0.03 0.05 -0.32 0.00 -0.53 0.00 0.00 54.79 54.01 2krx n ASP 44 Cb 0.26 -0.56 0.03 0.00 -0.64 0.00 0.00 41.12 40.20 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 -6.71 3.37 0.63 0.64 0.05 -0.89 -4.99 118.68 110.77 2krx s LEU 45 Ca -0.27 1.76 -0.18 0.00 0.05 0.00 0.00 54.13 55.48 2krx s LEU 45 Cb 0.08 -4.52 -0.03 0.00 -2.05 0.00 0.00 46.19 39.67 2krx s LEU 45 CO 0.69 -1.29 1.20 -0.81 -0.55 0.00 0.00 176.35 175.59 2krx n PRO 46 N -2.42 1.10 0.22 1.48 -0.04 -1.26 -4.90 135.00 129.17 2krx n PRO 46 Ca 0.08 0.43 0.06 0.00 -0.04 0.00 0.00 63.50 64.03 2krx n PRO 46 Cb 0.53 -2.42 0.53 0.00 -0.04 0.00 0.00 33.50 32.10 2krx n PRO 46 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 2krx h LEU 47 N 0.59 0.03 -1.61 1.53 5.85 -1.94 -1.88 115.31 117.88 2krx h LEU 47 Ca -0.50 -0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.22 2krx h LEU 47 Cb 1.34 -0.01 -0.02 0.00 0.37 0.00 0.00 40.66 42.35 2krx h LEU 47 CO 0.53 0.15 0.26 -0.33 -0.34 0.00 0.00 178.44 178.70 2krx h GLU 48 N 0.04 0.51 -0.14 1.25 4.39 -2.00 -0.78 114.58 117.86 2krx h GLU 48 Ca 0.01 -0.03 -0.13 0.00 0.34 0.00 0.00 59.36 59.54 2krx h GLU 48 Cb 0.22 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.74 2krx h GLU 48 CO 0.01 0.34 -0.49 -0.07 -1.16 0.00 0.00 179.01 177.65 2krx h LEU 49 N 0.53 0.40 -1.60 1.33 3.38 -1.70 -2.16 115.31 115.48 2krx h LEU 49 Ca 0.14 -0.19 -0.05 0.00 0.09 0.00 0.00 57.88 57.87 2krx h LEU 49 Cb -0.06 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 2krx h LEU 49 CO -0.03 0.82 -0.21 1.56 0.09 0.00 0.00 178.44 180.67 2krx h GLN 50 N 0.29 0.00 0.00 1.13 4.20 -1.16 -2.03 115.11 117.54 2krx h GLN 50 Ca 0.01 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.57 2krx h GLN 50 Cb 0.97 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.73 2krx h GLN 50 CO 0.08 0.21 -0.74 0.87 -0.67 0.00 0.00 178.83 178.59 2krx h LYS 51 N 0.00 0.00 -6.24 1.46 1.79 -0.88 -3.44 116.57 109.26 2krx h LYS 51 Ca -0.00 0.00 -0.56 0.00 -2.18 0.00 0.00 60.65 57.91 2krx h LYS 51 Cb 0.46 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.07 2krx h LYS 51 CO 0.03 0.71 0.72 -0.51 -1.08 0.00 0.00 179.45 179.33 2krx s LEU 52 N -6.55 4.23 0.19 2.94 1.43 -0.76 -4.93 118.68 115.22 2krx s LEU 52 Ca 0.03 1.67 -0.05 0.00 -1.03 0.00 0.00 54.13 54.75 2krx s LEU 52 Cb 0.09 -3.55 0.11 0.00 0.03 0.00 0.00 46.19 42.86 2krx s LEU 52 CO 0.78 -0.60 1.53 -0.78 0.23 0.00 0.00 176.35 177.50 2krx h ASP 53 N 7.53 0.71 -2.80 2.29 3.58 -1.85 -3.44 116.42 122.44 2krx h ASP 53 Ca -0.30 -0.35 -0.66 0.00 0.42 0.00 0.00 57.03 56.15 2krx h ASP 53 Cb 1.13 -0.20 -0.08 0.00 1.72 0.00 0.00 39.33 41.90 2krx h ASP 53 CO 0.91 1.07 -0.49 -0.44 -2.88 0.00 0.00 179.24 177.40 2krx s SER 54 N -6.88 6.29 0.11 2.28 0.01 -1.26 -5.01 113.70 109.24 2krx s SER 54 Ca -0.08 0.40 -0.19 0.00 1.31 0.00 0.00 55.95 57.39 2krx s SER 54 Cb 0.12 -2.05 -0.07 0.00 0.21 0.00 0.00 66.02 64.23 2krx s SER 54 CO 0.85 0.36 1.73 0.25 0.41 0.00 0.00 173.24 176.83 2krx h LEU 55 N 5.34 0.27 -1.03 2.44 7.12 -1.95 -1.43 115.31 126.07 2krx h LEU 55 Ca -0.52 -0.07 0.20 0.00 0.13 0.00 0.00 57.88 57.63 2krx h LEU 55 Cb 1.21 -0.07 -0.11 0.00 -0.53 0.00 0.00 40.66 41.16 2krx h LEU 55 CO 0.62 0.26 0.61 1.55 -0.13 0.00 0.00 178.44 181.35 2krx h PRO 56 N 0.26 0.69 -0.47 5.25 0.13 -1.94 0.17 132.00 136.10 2krx h PRO 56 Ca 0.08 -0.04 -0.06 0.00 -0.87 0.00 0.00 66.00 65.10 2krx h PRO 56 Cb 0.04 -0.16 -0.02 0.00 0.13 0.00 0.00 31.00 31.00 2krx h PRO 56 CO -0.01 0.46 0.04 0.00 -0.23 0.00 0.00 178.00 178.26 2krx h ALA 57 N 1.66 0.63 0.54 -0.56 0.00 -1.85 0.14 119.26 119.81 2krx h ALA 57 Ca 0.59 -0.25 -0.02 0.00 0.00 0.00 0.00 54.91 55.22 2krx h ALA 57 Cb 0.98 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.60 2krx h ALA 57 CO -0.39 0.39 -0.27 1.96 0.00 0.00 0.00 179.25 180.93 2krx h GLN 58 N 0.66 -0.72 -0.34 0.00 4.20 -0.05 -1.82 115.11 117.04 2krx h GLN 58 Ca 0.14 0.05 -0.03 0.00 0.06 0.00 0.00 58.65 58.87 2krx h GLN 58 Cb 0.44 0.16 -0.02 0.00 0.30 0.00 0.00 27.48 28.36 2krx h GLN 58 CO 0.02 -0.48 0.10 0.00 -0.67 0.00 0.00 178.83 177.80 2krx h ALA 59 N -0.28 1.53 -0.65 3.87 0.00 -0.65 -1.40 119.26 121.67 2krx h ALA 59 Ca -0.07 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.65 2krx h ALA 59 Cb 0.58 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.20 2krx h ALA 59 CO 0.11 0.35 0.16 0.37 0.00 0.00 0.00 179.25 180.24 2krx h GLN 60 N 0.49 1.04 0.00 0.00 5.75 -0.58 -2.05 115.11 119.77 2krx h GLN 60 Ca 0.12 -0.25 -0.08 0.00 -0.15 0.00 0.00 58.65 58.29 2krx h GLN 60 Cb 0.17 -0.14 -0.01 0.00 1.07 0.00 0.00 27.48 28.57 2krx h GLN 60 CO -0.01 0.94 -0.39 0.45 -2.65 0.00 0.00 178.83 177.17 2krx h HIS 61 N 0.97 0.00 0.03 3.99 3.86 -0.41 -0.89 115.15 122.70 2krx h HIS 61 Ca 0.20 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.41 2krx h HIS 61 Cb 0.36 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.83 2krx h HIS 61 CO 0.03 0.39 -0.02 -0.07 0.86 0.00 0.00 177.93 179.12 2krx h LEU 62 N 0.00 -0.04 -1.09 2.43 3.38 -0.82 -1.45 115.31 117.72 2krx h LEU 62 Ca -0.00 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.88 2krx h LEU 62 Cb 0.71 0.01 -0.04 0.00 0.09 0.00 0.00 40.66 41.42 2krx h LEU 62 CO 0.05 0.06 0.52 0.40 0.09 0.00 0.00 178.44 179.56 2krx h ILE 63 N -0.13 1.23 -0.57 1.22 2.04 -1.03 0.46 117.51 120.74 2krx h ILE 63 Ca -0.00 -0.49 -0.03 0.00 1.00 0.00 0.00 64.86 65.34 2krx h ILE 63 Cb 0.12 0.02 -0.03 0.00 -0.74 0.00 0.00 36.82 36.20 2krx h ILE 63 CO 0.01 0.24 0.25 -0.78 0.00 0.00 0.00 178.15 177.86 2krx h ASP 64 N 1.16 0.77 0.00 1.72 3.58 -0.96 -3.39 116.42 119.30 2krx h ASP 64 Ca 0.31 -0.15 0.00 0.00 0.42 0.00 0.00 57.03 57.60 2krx h ASP 64 Cb -0.07 -0.20 0.00 0.00 1.72 0.00 0.00 39.33 40.78 2krx h ASP 64 CO -0.06 0.71 0.00 0.35 -2.88 0.00 0.00 179.24 177.36 2krx n THR 65 N -4.52 0.00 0.00 2.25 -2.24 -0.56 -5.09 114.28 104.12 2krx n THR 65 Ca 0.03 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.81 2krx n THR 65 Cb 0.14 -0.78 0.00 0.00 -2.10 0.00 0.00 70.33 67.59 2krx n THR 65 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 2krx n SER 66 N -1.14 0.00 -3.62 3.42 2.88 0.16 -5.05 113.62 110.27 2krx n SER 66 Ca 0.00 0.00 -0.06 0.00 -1.33 0.00 0.00 58.87 57.48 2krx n SER 66 Cb 0.00 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.41 2krx n SER 66 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2krx s GLU 68 N -0.72 3.71 -0.05 0.00 2.02 -1.26 -4.82 118.70 117.58 2krx s GLU 68 Ca 0.04 -0.34 0.04 0.00 0.02 0.00 0.00 54.97 54.72 2krx s GLU 68 Cb -0.02 -3.75 0.00 0.00 0.10 0.00 0.00 34.13 30.46 2krx s GLU 68 CO -0.05 -0.40 -0.15 -1.17 0.02 0.00 0.00 175.26 173.50 2krx s LEU 69 N 1.94 1.85 -0.15 1.80 2.96 -1.22 -5.04 118.68 120.82 2krx s LEU 69 Ca 0.11 -0.33 -0.07 0.00 -0.22 0.00 0.00 54.13 53.62 2krx s LEU 69 Cb -0.16 -0.90 -0.04 0.00 0.50 0.00 0.00 46.19 45.58 2krx s LEU 69 CO 0.11 0.12 0.11 1.51 -1.32 0.00 0.00 176.35 176.88 2krx s ASP 70 N 0.21 6.13 -0.14 3.68 -4.77 -1.26 0.39 116.67 120.91 2krx s ASP 70 Ca -0.07 0.32 0.17 0.00 -3.30 0.00 0.00 52.55 49.67 2krx s ASP 70 Cb -0.12 -2.00 0.67 0.00 -1.09 0.00 0.00 42.92 40.38 2krx s ASP 70 CO 0.03 0.31 1.59 1.33 0.70 0.00 0.00 175.17 179.13 2krx n VAL 71 N 2.62 2.02 0.00 2.11 0.24 0.19 -4.92 118.33 120.59 2krx n VAL 71 Ca -0.18 -1.34 0.00 0.00 -2.04 0.00 0.00 64.34 60.78 2krx n VAL 71 Cb 0.54 0.02 0.00 0.00 -1.47 0.00 0.00 33.84 32.93 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 0.70 2.26 2.34 7.63 0.00 -1.24 -4.90 105.19 111.99 2krx n GLY 72 Ca 0.24 -1.66 -0.16 0.00 0.00 0.00 0.00 46.02 44.44 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 1.79 -0.44 -0.84 4.61 0.00 -1.26 -2.17 120.51 122.20 2krx n ALA 73 Ca 0.00 0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.59 2krx n ALA 73 Cb 0.00 -1.81 0.00 0.00 0.00 0.00 0.00 19.45 17.64 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 -1.01 0.91 3.70 0.00 0.00 -1.26 -5.01 105.19 102.53 2krx n GLY 74 Ca -0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.42 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 -0.16 4.45 0.05 1.61 1.02 -0.92 -4.97 119.74 120.82 2krx s LYS 75 Ca 0.00 1.11 0.03 0.00 0.02 0.00 0.00 55.97 57.13 2krx s LYS 75 Cb 0.00 -3.48 -0.04 0.00 -0.52 0.00 0.00 37.83 33.79 2krx s LYS 75 CO 0.00 -0.07 0.01 0.71 -0.92 0.00 0.00 175.35 175.08 2krx s TYR 76 N 1.19 3.05 -0.15 3.18 1.51 -1.26 0.54 117.35 125.40 2krx s TYR 76 Ca 0.43 0.03 0.01 0.00 -1.01 0.00 0.00 57.07 56.53 2krx s TYR 76 Cb -0.19 -1.60 0.00 0.00 -0.11 0.00 0.00 41.96 40.07 2krx s TYR 76 CO 0.20 0.48 -0.19 -1.17 -1.11 0.00 0.00 175.55 173.76 2krx s LEU 77 N -2.03 2.29 -0.03 -1.29 2.96 0.16 -3.52 118.68 117.22 2krx s LEU 77 Ca 0.24 -0.54 0.01 0.00 -0.22 0.00 0.00 54.13 53.61 2krx s LEU 77 Cb -0.12 -1.50 0.03 0.00 0.50 0.00 0.00 46.19 45.10 2krx s LEU 77 CO 0.16 0.08 -0.00 -1.58 -1.32 0.00 0.00 176.35 173.68 2krx s GLN 78 N 0.84 0.34 -0.17 1.98 2.00 -1.24 -3.42 119.66 119.99 2krx s GLN 78 Ca -0.06 0.05 -0.04 0.00 -2.00 0.00 0.00 55.36 53.31 2krx s GLN 78 Cb -0.15 -0.50 -0.03 0.00 0.80 0.00 0.00 33.01 33.13 2krx s GLN 78 CO -0.02 -0.12 -0.01 1.67 -0.50 0.00 0.00 175.29 176.31 2krx s TRP 79 N 0.96 3.06 -0.39 1.67 -2.14 -1.26 -1.88 118.94 118.97 2krx s TRP 79 Ca -0.10 -0.27 -0.13 0.00 2.66 0.00 0.00 56.10 58.27 2krx s TRP 79 Cb -0.13 -2.00 0.02 0.00 -3.10 0.00 0.00 33.47 28.26 2krx s TRP 79 CO -0.01 -0.04 0.25 0.71 -2.66 0.00 0.00 176.95 175.19 2krx s TYR 80 N 0.47 3.24 -0.47 1.66 2.02 0.12 -4.96 117.35 119.44 2krx s TYR 80 Ca -0.02 -0.76 -0.29 0.00 -0.37 0.00 0.00 57.07 55.63 2krx s TYR 80 Cb -0.14 -2.50 0.03 0.00 -0.40 0.00 0.00 41.96 38.95 2krx s TYR 80 CO 0.02 -0.61 1.14 0.00 -1.57 0.00 0.00 175.55 174.54 2krx s ALA 81 N 1.62 3.17 -0.26 3.71 0.00 -1.26 -1.48 121.76 127.26 2krx s ALA 81 Ca 0.04 -0.44 -0.03 0.00 0.00 0.00 0.00 51.96 51.52 2krx s ALA 81 Cb -0.19 -3.88 0.09 0.00 0.00 0.00 0.00 23.12 19.13 2krx s ALA 81 CO 0.08 -2.21 0.10 0.14 0.00 0.00 0.00 175.76 173.86 2krx s VAL 82 N 4.42 0.31 -0.24 0.00 -7.23 -1.26 -5.04 120.40 111.37 2krx s VAL 82 Ca 0.48 -0.81 -0.06 0.00 -1.81 0.00 0.00 61.98 59.78 2krx s VAL 82 Cb -0.07 -1.12 -0.02 0.00 0.56 0.00 0.00 36.38 35.72 2krx s VAL 82 CO 0.31 -0.54 0.03 -0.13 -0.31 0.00 0.00 175.10 174.46 2krx s ARG 83 N 1.92 3.57 0.24 4.82 0.52 -1.26 -4.89 118.95 123.87 2krx s ARG 83 Ca 0.06 -0.52 0.00 0.00 -0.52 0.00 0.00 55.73 54.75 2krx s ARG 83 Cb -0.17 -3.22 0.00 0.00 0.52 0.00 0.00 34.95 32.09 2krx s ARG 83 CO -0.24 -0.18 0.00 -0.11 0.02 0.00 0.00 175.30 174.79 2krx n LEU 84 N 4.84 -0.50 0.00 2.53 7.94 -1.26 -5.14 117.00 125.41 2krx n LEU 84 Ca -0.17 0.41 0.00 0.00 -1.11 0.00 0.00 56.01 55.14 2krx n LEU 84 Cb 0.51 0.64 0.00 0.00 0.53 0.00 0.00 43.42 45.10 2krx n LEU 84 CO 0.30 -0.62 0.00 -0.62 -1.11 0.00 0.00 177.39 175.34 2krx n GLU 85 N -3.23 1.88 0.00 1.96 1.02 -1.26 -5.02 120.64 115.98 2krx n GLU 85 Ca 0.00 0.00 0.12 0.00 -0.02 0.00 0.00 57.16 57.26 2krx n GLU 85 Cb 0.00 0.00 0.57 0.00 -0.02 0.00 0.00 31.44 31.99 2krx n GLU 85 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2krx n LYS 86 N 0.00 0.10 -3.38 3.49 5.02 -1.26 -4.93 118.16 117.20 2krx n LYS 86 Ca 0.00 0.06 -0.18 0.00 -2.02 0.00 0.00 58.31 56.16 2krx n LYS 86 Cb 0.00 -1.50 0.07 0.00 -0.02 0.00 0.00 35.03 33.58 2krx n LYS 86 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2krx n LEU 87 N -1.44 -4.80 -3.57 -0.35 4.77 -1.26 -2.87 117.00 107.48 2krx n LEU 87 Ca 0.08 -0.75 -0.21 0.00 -0.03 0.00 0.00 56.01 55.10 2krx n LEU 87 Cb 0.27 -3.04 0.07 0.00 -2.33 0.00 0.00 43.42 38.40 2krx n LEU 87 CO 0.23 0.22 0.13 1.21 -1.33 0.00 0.00 177.39 177.85 2krx n GLU 88 N -3.59 -6.72 0.00 3.23 4.07 -1.26 -4.85 120.64 111.52 2krx n GLU 88 Ca -0.13 0.79 0.15 0.00 -0.06 0.00 0.00 57.16 57.91 2krx n GLU 88 Cb 0.63 -5.74 0.78 0.00 -0.06 0.00 0.00 31.44 27.05 2krx n GLU 88 CO 0.00 0.00 0.00 1.58 -0.06 0.00 0.00 177.13 178.65 2krx n HIS 89 N -4.49 0.00 -2.46 4.31 -0.00 -1.14 -4.72 115.22 106.71 2krx n HIS 89 Ca -0.16 0.00 -0.43 0.00 0.46 0.00 0.00 57.72 57.59 2krx n HIS 89 Cb 0.62 -0.12 -0.02 0.00 -0.12 0.00 0.00 29.99 30.35 2krx n HIS 89 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 2krx s HIS 90 N -2.27 2.91 0.40 1.57 5.65 -1.26 -5.00 115.29 117.29 2krx s HIS 90 Ca 0.37 1.07 -0.26 0.00 0.25 0.00 0.00 55.06 56.49 2krx s HIS 90 Cb 0.21 -3.52 -0.09 0.00 -1.18 0.00 0.00 32.58 28.01 2krx s HIS 90 CO 0.42 -1.50 1.27 -1.01 -0.65 0.00 0.00 174.74 173.26 2krx s HIS 91 N 3.56 2.88 0.19 3.88 3.76 -1.26 -5.04 115.29 123.26 2krx s HIS 91 Ca 0.53 1.45 0.03 0.00 -0.15 0.00 0.00 55.06 56.92 2krx s HIS 91 Cb -0.20 -3.59 -0.05 0.00 1.11 0.00 0.00 32.58 29.85 2krx s HIS 91 CO 0.14 -1.88 -0.02 -3.38 -0.85 0.00 0.00 174.74 168.75 2krx s HIS 92 N -1.30 1.36 0.52 1.40 -0.00 -1.26 -5.14 115.29 110.86 2krx s HIS 92 Ca 0.57 -0.93 -0.18 0.00 -0.00 0.00 0.00 55.06 54.52 2krx s HIS 92 Cb -0.36 -0.77 -0.07 0.00 -0.00 0.00 0.00 32.58 31.38 2krx s HIS 92 CO 0.46 -0.09 1.02 -3.38 -0.00 0.00 0.00 174.74 172.75 2krx s HIS 93 N -3.50 3.17 -0.39 0.38 -3.43 -1.26 -5.28 115.29 104.98 2krx s HIS 93 Ca 0.24 1.53 0.03 0.00 -0.80 0.00 0.00 55.06 56.07 2krx s HIS 93 Cb 0.05 -2.94 0.02 0.00 -1.43 0.00 0.00 32.58 28.29 2krx s HIS 93 CO 0.05 -0.67 0.60 1.58 -2.00 0.00 0.00 174.74 174.30