#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 3.19 -0.13 0.03 0.04 -1.26 -4.98 135.00 131.90 2krx s PRO 2 Ca 0.00 -0.64 -0.29 0.00 0.04 0.00 0.00 61.00 60.11 2krx s PRO 2 Cb 0.00 -5.02 -0.01 0.00 0.04 0.00 0.00 34.50 29.51 2krx s PRO 2 CO 0.00 -2.54 1.01 0.16 0.04 0.00 0.00 177.00 175.68 2krx s ASP 3 N 5.80 7.22 -0.02 6.66 1.47 -1.26 -4.94 116.67 131.60 2krx s ASP 3 Ca 0.52 1.50 0.01 0.00 1.18 0.00 0.00 52.55 55.77 2krx s ASP 3 Cb -0.04 -2.55 0.08 0.00 -0.34 0.00 0.00 42.92 40.07 2krx s ASP 3 CO -0.01 -0.48 0.64 -0.81 0.68 0.00 0.00 175.17 175.18 2krx n PRO 4 N 5.22 1.37 -3.73 2.11 -0.04 -1.26 -4.74 135.00 133.92 2krx n PRO 4 Ca 0.09 -0.30 -0.13 0.00 -0.04 0.00 0.00 63.50 63.12 2krx n PRO 4 Cb 0.48 -1.55 -0.09 0.00 -0.04 0.00 0.00 33.50 32.30 2krx n PRO 4 CO 0.00 0.00 0.00 -0.48 -0.04 0.00 0.00 175.50 174.98 2krx s LEU 5 N -0.30 0.53 0.01 1.53 2.34 -1.26 -5.06 118.68 116.48 2krx s LEU 5 Ca 0.05 0.58 0.01 0.00 0.06 0.00 0.00 54.13 54.83 2krx s LEU 5 Cb 0.04 1.40 -0.26 0.00 -0.56 0.00 0.00 46.19 46.82 2krx s LEU 5 CO 0.02 -0.26 0.88 0.24 -1.06 0.00 0.00 176.35 176.17 2krx h MET 6 N 4.87 0.16 -4.09 1.48 2.86 -2.04 -3.40 114.93 114.77 2krx h MET 6 Ca -0.28 -0.28 -0.75 0.00 -2.06 0.00 0.00 59.70 56.34 2krx h MET 6 Cb 1.18 0.10 -0.27 0.00 0.06 0.00 0.00 31.60 32.67 2krx h MET 6 CO 0.31 0.99 -0.24 0.71 1.06 0.00 0.00 176.91 179.73 2krx s TYR 7 N -2.63 3.41 0.26 -0.22 1.51 -1.26 -4.94 117.35 113.49 2krx s TYR 7 Ca -0.07 -1.72 -0.01 0.00 -1.01 0.00 0.00 57.07 54.26 2krx s TYR 7 Cb 0.08 -3.65 0.35 0.00 -0.11 0.00 0.00 41.96 38.62 2krx s TYR 7 CO 0.84 -0.99 1.75 1.96 -1.11 0.00 0.00 175.55 178.00 2krx h GLN 8 N 8.42 0.75 -6.01 -0.62 7.50 -2.03 -3.44 115.11 119.68 2krx h GLN 8 Ca -0.18 -0.21 -0.68 0.00 0.50 0.00 0.00 58.65 58.08 2krx h GLN 8 Cb 1.07 -0.08 -0.14 0.00 0.05 0.00 0.00 27.48 28.37 2krx h GLN 8 CO 0.90 0.78 -0.62 -0.65 -1.50 0.00 0.00 178.83 177.74 2krx s GLN 9 N -4.92 2.95 0.19 1.46 -0.21 -1.26 -4.89 119.66 112.99 2krx s GLN 9 Ca -0.09 -0.45 0.01 0.00 0.02 0.00 0.00 55.36 54.85 2krx s GLN 9 Cb 0.14 -2.78 0.01 0.00 1.00 0.00 0.00 33.01 31.39 2krx s GLN 9 CO 0.81 0.69 0.06 -3.47 -2.12 0.00 0.00 175.29 171.26 2krx n ASP 10 N 1.96 2.12 -4.38 5.90 -0.08 -1.26 -4.84 116.55 115.96 2krx n ASP 10 Ca -0.18 -1.75 -0.33 0.00 -1.51 0.00 0.00 54.79 51.02 2krx n ASP 10 Cb 0.53 0.07 -0.14 0.00 2.34 0.00 0.00 41.12 43.92 2krx n ASP 10 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 2krx s ASN 11 N -2.08 4.10 -0.04 1.67 6.03 -1.26 -1.92 114.94 121.44 2krx s ASN 11 Ca 0.05 -0.32 0.03 0.00 -1.03 0.00 0.00 52.86 51.60 2krx s ASN 11 Cb -0.00 -1.64 0.00 0.00 -3.03 0.00 0.00 41.25 36.58 2krx s ASN 11 CO 0.03 0.15 -0.14 -0.36 -2.03 0.00 0.00 177.10 174.75 2krx s PHE 12 N 0.45 1.42 -0.25 1.54 0.08 0.74 -3.92 117.98 118.03 2krx s PHE 12 Ca -0.09 -0.41 -0.23 0.00 0.12 0.00 0.00 56.93 56.32 2krx s PHE 12 Cb -0.16 -0.98 -0.01 0.00 -0.57 0.00 0.00 43.02 41.30 2krx s PHE 12 CO 0.04 -0.16 0.76 0.54 -0.10 0.00 0.00 175.22 176.31 2krx s VAL 13 N 0.17 4.88 -0.30 -0.44 0.11 -1.17 -0.49 120.40 123.17 2krx s VAL 13 Ca -0.05 1.39 -0.08 0.00 -2.93 0.00 0.00 61.98 60.32 2krx s VAL 13 Cb -0.11 -4.06 0.01 0.00 -1.53 0.00 0.00 36.38 30.69 2krx s VAL 13 CO 0.02 -0.05 0.10 -0.69 -3.33 0.00 0.00 175.10 171.15 2krx s VAL 14 N 2.74 4.13 -0.59 2.04 1.01 -1.04 -2.66 120.40 126.03 2krx s VAL 14 Ca 0.32 -0.64 -0.21 0.00 0.00 0.00 0.00 61.98 61.45 2krx s VAL 14 Cb -0.15 -3.13 0.07 0.00 0.00 0.00 0.00 36.38 33.17 2krx s VAL 14 CO 0.08 0.07 0.80 -0.76 0.00 0.00 0.00 175.10 175.29 2krx s LEU 15 N 1.53 4.80 0.21 3.92 1.43 0.15 -4.10 118.68 126.62 2krx s LEU 15 Ca 0.03 -1.03 0.06 0.00 -1.03 0.00 0.00 54.13 52.15 2krx s LEU 15 Cb -0.17 -2.44 -0.04 0.00 0.03 0.00 0.00 46.19 43.57 2krx s LEU 15 CO 0.03 -1.19 0.22 -0.70 0.23 0.00 0.00 176.35 174.94 2krx s GLU 16 N 3.29 3.06 -0.13 1.70 -6.30 -1.26 -2.21 118.70 116.85 2krx s GLU 16 Ca 0.18 -0.90 -0.17 0.00 -2.50 0.00 0.00 54.97 51.58 2krx s GLU 16 Cb -0.19 -2.69 -0.25 0.00 0.00 0.00 0.00 34.13 31.00 2krx s GLU 16 CO 0.10 0.44 0.47 1.15 0.02 0.00 0.00 175.26 177.45 2krx h THR 17 N 1.62 1.03 0.00 -1.70 2.02 -1.95 -3.38 112.91 110.55 2krx h THR 17 Ca -0.49 -2.33 -0.00 0.00 0.77 0.00 0.00 66.41 64.36 2krx h THR 17 Cb 1.22 2.63 0.00 0.00 -1.74 0.00 0.00 68.15 70.26 2krx h THR 17 CO 0.62 0.62 -0.00 0.78 0.37 0.00 0.00 175.52 177.91 2krx h ASN 18 N -0.50 -0.01 -3.44 4.18 -0.26 -1.97 -3.42 115.58 110.17 2krx h ASN 18 Ca -0.30 -0.79 -0.71 0.00 -0.56 0.00 0.00 56.30 53.94 2krx h ASN 18 Cb 1.61 0.00 -0.31 0.00 -1.06 0.00 0.00 38.32 38.56 2krx h ASN 18 CO -0.01 0.88 -0.49 -1.10 -1.06 0.00 0.00 177.43 175.65 2krx s GLN 19 N -2.20 2.37 0.09 0.81 -1.52 -1.26 -5.07 119.66 112.87 2krx s GLN 19 Ca -0.15 -1.65 -0.31 0.00 -1.95 0.00 0.00 55.36 51.30 2krx s GLN 19 Cb -0.02 -3.72 -0.08 0.00 -0.22 0.00 0.00 33.01 28.96 2krx s GLN 19 CO 0.56 -1.04 1.54 -2.14 -0.25 0.00 0.00 175.29 173.97 2krx s PRO 20 N 1.31 4.24 0.12 2.91 0.02 -1.26 -4.16 135.00 138.17 2krx s PRO 20 Ca 0.05 2.24 0.00 0.00 0.02 0.00 0.00 61.00 63.31 2krx s PRO 20 Cb -0.24 -3.42 -0.04 0.00 0.02 0.00 0.00 34.50 30.82 2krx s PRO 20 CO -0.01 -0.62 -0.00 -2.00 -0.33 0.00 0.00 177.00 174.04 2krx s GLU 21 N 1.95 0.89 0.00 5.54 2.56 -1.26 -5.02 118.70 123.36 2krx s GLU 21 Ca 0.70 -1.40 0.00 0.00 0.00 0.00 0.00 54.97 54.27 2krx s GLU 21 Cb -0.39 0.01 0.00 0.00 2.00 0.00 0.00 34.13 35.75 2krx s GLU 21 CO 0.31 -0.15 0.00 1.04 -0.56 0.00 0.00 175.26 175.90 2krx n GLN 22 N -0.08 3.30 -3.24 4.30 1.13 -1.26 -4.55 117.38 116.98 2krx n GLN 22 Ca -0.09 0.00 -0.39 0.00 -1.94 0.00 0.00 57.00 54.58 2krx n GLN 22 Cb 0.62 0.00 -0.06 0.00 0.11 0.00 0.00 30.24 30.91 2krx n GLN 22 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 2krx s PHE 23 N 3.76 3.44 0.43 1.08 -0.71 -1.26 -2.49 117.98 122.23 2krx s PHE 23 Ca 0.00 0.87 0.05 0.00 -1.04 0.00 0.00 56.93 56.81 2krx s PHE 23 Cb 0.00 -2.65 -0.06 0.00 -1.21 0.00 0.00 43.02 39.10 2krx s PHE 23 CO 0.00 0.01 0.02 -0.48 -1.34 0.00 0.00 175.22 173.43 2krx s LEU 24 N 1.21 2.61 0.62 -1.99 2.34 0.36 -4.80 118.68 119.03 2krx s LEU 24 Ca 0.26 -1.46 -0.10 0.00 0.06 0.00 0.00 54.13 52.90 2krx s LEU 24 Cb -0.16 -0.76 -0.02 0.00 -0.56 0.00 0.00 46.19 44.69 2krx s LEU 24 CO 0.11 -0.60 0.99 0.42 -1.06 0.00 0.00 176.35 176.22 2krx s THR 25 N -2.84 4.35 0.22 5.48 -4.23 -1.26 -0.19 115.64 117.17 2krx s THR 25 Ca 0.27 0.59 -0.07 0.00 -1.18 0.00 0.00 61.69 61.29 2krx s THR 25 Cb 0.07 -3.73 0.17 0.00 1.34 0.00 0.00 72.50 70.35 2krx s THR 25 CO 0.14 -0.91 1.76 0.74 -0.54 0.00 0.00 174.62 175.81 2krx h THR 26 N -0.30 0.79 -0.53 3.99 2.02 -1.71 -0.08 112.91 117.10 2krx h THR 26 Ca -0.45 -0.18 -0.11 0.00 0.77 0.00 0.00 66.41 66.45 2krx h THR 26 Cb 1.21 0.24 -0.02 0.00 -1.74 0.00 0.00 68.15 67.84 2krx h THR 26 CO 0.62 0.09 -0.11 0.40 0.37 0.00 0.00 175.52 176.90 2krx h ILE 27 N 0.51 1.27 -0.61 3.11 1.08 -1.91 0.26 117.51 121.21 2krx h ILE 27 Ca 0.34 -1.25 -0.07 0.00 -0.39 0.00 0.00 64.86 63.49 2krx h ILE 27 Cb 0.41 0.97 -0.02 0.00 -3.07 0.00 0.00 36.82 35.11 2krx h ILE 27 CO -0.30 0.44 0.11 -0.33 -0.69 0.00 0.00 178.15 177.38 2krx h GLU 28 N 0.88 1.01 -0.66 2.37 4.39 -1.76 -1.47 114.58 119.35 2krx h GLU 28 Ca 0.14 -0.27 -0.04 0.00 0.34 0.00 0.00 59.36 59.53 2krx h GLU 28 Cb 0.66 -0.12 -0.03 0.00 -0.10 0.00 0.00 28.75 29.16 2krx h GLU 28 CO 0.05 0.94 0.24 1.25 -1.16 0.00 0.00 179.01 180.33 2krx h LEU 29 N 0.92 0.92 -0.04 1.33 5.85 -0.71 -2.15 115.31 121.43 2krx h LEU 29 Ca 0.19 -0.18 0.02 0.00 0.84 0.00 0.00 57.88 58.75 2krx h LEU 29 Cb 0.42 -0.24 -0.03 0.00 0.37 0.00 0.00 40.66 41.18 2krx h LEU 29 CO 0.01 0.86 -0.11 0.25 -0.34 0.00 0.00 178.44 179.11 2krx h LEU 30 N 0.93 -0.33 -1.13 2.25 6.46 0.01 0.14 115.31 123.63 2krx h LEU 30 Ca 0.22 0.06 -0.07 0.00 -0.12 0.00 0.00 57.88 57.96 2krx h LEU 30 Cb 0.24 0.15 -0.02 0.00 -0.73 0.00 0.00 40.66 40.30 2krx h LEU 30 CO -0.01 -0.16 -0.13 -0.33 -0.62 0.00 0.00 178.44 177.19 2krx h GLU 31 N -0.17 0.46 -0.02 1.25 5.08 -1.22 0.37 114.58 120.33 2krx h GLU 31 Ca 0.06 -0.13 -0.00 0.00 -1.00 0.00 0.00 59.36 58.29 2krx h GLU 31 Cb 0.25 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.45 2krx h GLU 31 CO -0.14 0.58 0.01 0.87 -1.00 0.00 0.00 179.01 179.33 2krx h LYS 32 N 0.43 0.03 -0.74 2.33 1.57 -0.86 -0.73 116.57 118.60 2krx h LYS 32 Ca 0.08 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 2krx h LYS 32 Cb 0.48 -0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.75 2krx h LYS 32 CO 0.03 0.14 0.47 -0.07 -0.57 0.00 0.00 179.45 179.45 2krx h LEU 33 N -0.09 0.86 0.04 2.94 3.38 -0.15 0.26 115.31 122.55 2krx h LEU 33 Ca 0.01 -0.04 0.02 0.00 0.09 0.00 0.00 57.88 57.96 2krx h LEU 33 Cb 0.12 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 2krx h LEU 33 CO -0.00 0.65 -0.20 0.11 0.09 0.00 0.00 178.44 179.09 2krx h LYS 34 N 1.00 -0.33 -0.45 1.13 1.57 -0.15 0.32 116.57 119.66 2krx h LYS 34 Ca 0.27 0.02 -0.06 0.00 -1.87 0.00 0.00 60.65 59.01 2krx h LYS 34 Cb -0.08 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.29 2krx h LYS 34 CO -0.05 -0.22 0.06 0.78 -0.57 0.00 0.00 179.45 179.45 2krx h GLY 35 N -0.34 0.82 2.00 3.86 0.00 -0.76 0.22 103.07 108.86 2krx h GLY 35 Ca 0.05 -0.56 0.00 0.00 0.00 0.00 0.00 47.33 46.82 2krx h GLY 35 CO -0.16 0.51 0.00 0.83 0.00 0.00 0.00 176.54 177.73 2krx h GLU 36 N 0.62 0.00 0.16 4.80 3.07 -0.35 -2.38 114.58 120.51 2krx h GLU 36 Ca 0.14 0.00 -0.35 0.00 -0.50 0.00 0.00 59.36 58.65 2krx h GLU 36 Cb 0.40 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.31 2krx h GLU 36 CO 0.01 0.00 -1.77 1.25 -1.40 0.00 0.00 179.01 177.10 2krx h LEU 37 N 0.00 0.53 -0.99 1.33 5.85 0.10 -3.34 115.31 118.79 2krx h LEU 37 Ca 0.00 -0.86 0.00 0.00 0.84 0.00 0.00 57.88 57.86 2krx h LEU 37 Cb 0.55 -0.17 0.00 0.00 0.37 0.00 0.00 40.66 41.40 2krx h LEU 37 CO 0.00 1.74 0.00 1.05 -0.34 0.00 0.00 178.44 180.89 2krx h GLU 38 N 0.09 0.00 -0.00 1.25 4.11 -0.83 -1.39 114.58 117.81 2krx h GLU 38 Ca -0.35 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.08 2krx h GLU 38 Cb 2.08 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.33 2krx h GLU 38 CO 0.16 0.00 -0.00 0.36 0.07 0.00 0.00 179.01 179.60 2krx n LYS 39 N -3.09 0.49 -3.85 1.06 2.85 -0.91 -4.72 118.16 109.99 2krx n LYS 39 Ca 0.02 -0.00 -0.34 0.00 -1.05 0.00 0.00 58.31 56.94 2krx n LYS 39 Cb 0.38 -1.50 -0.05 0.00 -0.65 0.00 0.00 35.03 33.21 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 -2.51 5.40 0.24 0.58 1.09 -0.53 -5.06 121.20 120.41 2krx s ILE 40 Ca 0.31 -0.01 -0.31 0.00 -1.10 0.00 0.00 60.65 59.53 2krx s ILE 40 Cb 0.20 -3.54 -0.13 0.00 -1.06 0.00 0.00 42.46 37.94 2krx s ILE 40 CO 0.45 0.37 1.49 -0.24 -0.10 0.00 0.00 174.94 176.91 2krx n SER 41 N 1.10 3.12 0.26 3.58 2.88 -1.26 -4.86 113.62 118.44 2krx n SER 41 Ca -0.12 1.13 0.17 0.00 -1.33 0.00 0.00 58.87 58.72 2krx n SER 41 Cb 0.53 -1.47 0.68 0.00 -0.75 0.00 0.00 64.21 63.20 2krx n SER 41 CO 0.00 0.00 0.00 0.15 -1.23 0.00 0.00 175.04 173.96 2krx h PHE 42 N 4.76 0.00 -0.00 0.66 3.57 -1.91 -1.22 116.94 122.80 2krx h PHE 42 Ca -0.45 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.05 2krx h PHE 42 Cb 1.26 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.00 2krx h PHE 42 CO 0.58 0.00 -0.58 -1.13 -2.23 0.00 0.00 178.31 174.95 2krx n SER 43 N -2.94 0.93 -0.01 0.41 3.41 -1.26 -4.23 113.62 109.92 2krx n SER 43 Ca 0.01 -0.73 0.02 0.00 -0.26 0.00 0.00 58.87 57.90 2krx n SER 43 Cb 0.28 0.45 -0.02 0.00 -0.26 0.00 0.00 64.21 64.65 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 -1.14 0.26 -4.75 4.04 9.92 -0.57 -5.01 116.55 119.29 2krx n ASP 44 Ca 0.07 -0.63 -0.32 0.00 -0.53 0.00 0.00 54.79 53.38 2krx n ASP 44 Cb 0.35 0.97 0.09 0.00 -0.64 0.00 0.00 41.12 41.89 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 -2.16 3.13 0.34 0.64 0.05 -0.57 -4.93 118.68 115.18 2krx s LEU 45 Ca 0.02 1.96 -0.25 0.00 0.05 0.00 0.00 54.13 55.91 2krx s LEU 45 Cb 0.04 -4.54 -0.15 0.00 -2.05 0.00 0.00 46.19 39.49 2krx s LEU 45 CO 0.19 -2.07 0.53 -2.65 -0.55 0.00 0.00 176.35 171.80 2krx n PRO 46 N -3.24 0.44 0.23 1.48 -0.02 -1.26 -4.70 135.00 127.92 2krx n PRO 46 Ca 0.10 0.16 0.10 0.00 -2.02 0.00 0.00 63.50 61.84 2krx n PRO 46 Cb 0.52 -1.33 0.65 0.00 -0.02 0.00 0.00 33.50 33.32 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 0.96 0.00 -0.98 2.45 5.85 -1.98 0.45 115.31 122.06 2krx h LEU 47 Ca -0.36 0.00 -0.08 0.00 0.84 0.00 0.00 57.88 58.28 2krx h LEU 47 Cb 1.41 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.42 2krx h LEU 47 CO 0.54 0.00 -0.15 -0.33 -0.34 0.00 0.00 178.44 178.16 2krx h GLU 48 N 0.00 0.57 0.00 1.25 4.39 -2.00 -1.93 114.58 116.85 2krx h GLU 48 Ca 0.03 -0.18 -0.01 0.00 0.34 0.00 0.00 59.36 59.54 2krx h GLU 48 Cb 0.13 -0.05 -0.00 0.00 -0.10 0.00 0.00 28.75 28.73 2krx h GLU 48 CO -0.00 0.70 -0.04 -0.07 -1.16 0.00 0.00 179.01 178.44 2krx h LEU 49 N 0.52 0.00 -0.39 1.33 3.38 -1.26 -2.28 115.31 116.61 2krx h LEU 49 Ca 0.09 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.96 2krx h LEU 49 Cb 0.56 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.29 2krx h LEU 49 CO 0.04 0.04 -0.47 1.56 0.09 0.00 0.00 178.44 179.70 2krx h GLN 50 N 0.00 0.00 -0.11 1.13 4.20 -0.72 -3.00 115.11 116.61 2krx h GLN 50 Ca -0.00 0.00 -0.17 0.00 0.06 0.00 0.00 58.65 58.54 2krx h GLN 50 Cb 0.82 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.59 2krx h GLN 50 CO 0.01 0.47 -0.64 0.87 -0.67 0.00 0.00 178.83 178.87 2krx h LYS 51 N 0.00 0.41 -6.67 1.46 1.57 -0.82 -3.43 116.57 109.08 2krx h LYS 51 Ca -0.00 -0.29 -0.50 0.00 -1.87 0.00 0.00 60.65 57.98 2krx h LYS 51 Cb 1.20 0.05 -0.02 0.00 0.08 0.00 0.00 32.23 33.54 2krx h LYS 51 CO 0.06 0.91 0.36 -0.51 -0.57 0.00 0.00 179.45 179.71 2krx s LEU 52 N -8.08 4.58 -0.03 2.94 1.43 -1.02 -4.97 118.68 113.54 2krx s LEU 52 Ca -0.06 1.90 -0.07 0.00 -1.03 0.00 0.00 54.13 54.88 2krx s LEU 52 Cb 0.11 -3.60 -0.29 0.00 0.03 0.00 0.00 46.19 42.44 2krx s LEU 52 CO 0.83 0.05 0.75 0.44 0.23 0.00 0.00 176.35 178.65 2krx h ASP 53 N 4.75 0.50 -2.97 2.29 3.32 -1.84 -3.47 116.42 119.01 2krx h ASP 53 Ca -0.44 -0.73 -0.66 0.00 0.02 0.00 0.00 57.03 55.22 2krx h ASP 53 Cb 1.21 -0.16 -0.09 0.00 0.22 0.00 0.00 39.33 40.51 2krx h ASP 53 CO 0.70 1.62 -0.54 -0.55 -1.72 0.00 0.00 179.24 178.74 2krx s SER 54 N -7.12 5.94 0.06 6.45 0.15 -1.26 -5.03 113.70 112.89 2krx s SER 54 Ca -0.13 0.25 -0.24 0.00 0.70 0.00 0.00 55.95 56.54 2krx s SER 54 Cb 0.06 -1.79 -0.17 0.00 -1.71 0.00 0.00 66.02 62.42 2krx s SER 54 CO 0.85 0.30 1.59 0.25 1.20 0.00 0.00 173.24 177.44 2krx h LEU 55 N 4.26 -0.05 -1.09 3.45 5.85 -1.95 -2.12 115.31 123.67 2krx h LEU 55 Ca -0.50 -0.13 0.11 0.00 0.84 0.00 0.00 57.88 58.20 2krx h LEU 55 Cb 1.19 0.01 -0.08 0.00 0.37 0.00 0.00 40.66 42.16 2krx h LEU 55 CO 0.63 0.10 0.62 1.55 -0.34 0.00 0.00 178.44 181.00 2krx h PRO 56 N -0.19 0.94 -0.48 5.25 0.13 -1.96 -0.65 132.00 135.03 2krx h PRO 56 Ca -0.01 -0.06 -0.05 0.00 -0.87 0.00 0.00 66.00 65.01 2krx h PRO 56 Cb 0.17 -0.21 -0.02 0.00 0.13 0.00 0.00 31.00 31.07 2krx h PRO 56 CO 0.01 0.62 0.08 0.00 -0.23 0.00 0.00 178.00 178.48 2krx h ALA 57 N 1.54 1.23 0.14 -0.56 0.00 -1.94 -0.82 119.26 118.86 2krx h ALA 57 Ca 0.46 -0.21 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 2krx h ALA 57 Cb 0.44 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.04 2krx h ALA 57 CO -0.22 0.52 -0.07 1.96 0.00 0.00 0.00 179.25 181.44 2krx h GLN 58 N 0.72 -0.18 -0.65 0.00 4.20 -0.46 -0.20 115.11 118.54 2krx h GLN 58 Ca 0.15 0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.85 2krx h GLN 58 Cb 0.33 0.04 -0.03 0.00 0.30 0.00 0.00 27.48 28.12 2krx h GLN 58 CO 0.00 -0.03 0.28 0.00 -0.67 0.00 0.00 178.83 178.42 2krx h ALA 59 N 0.54 1.28 -0.29 3.87 0.00 -1.17 -2.10 119.26 121.39 2krx h ALA 59 Ca -0.02 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 2krx h ALA 59 Cb 0.24 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 2krx h ALA 59 CO 0.03 0.54 0.05 0.37 0.00 0.00 0.00 179.25 180.24 2krx h GLN 60 N 0.92 0.49 0.00 0.00 -0.00 -0.98 -2.60 115.11 112.95 2krx h GLN 60 Ca 0.22 -0.13 -0.02 0.00 -0.00 0.00 0.00 58.65 58.72 2krx h GLN 60 Cb 0.14 -0.06 -0.00 0.00 0.00 0.00 0.00 27.48 27.56 2krx h GLN 60 CO -0.02 0.60 -0.08 1.25 0.00 0.00 0.00 178.83 180.57 2krx h HIS 61 N 0.31 0.00 0.06 3.99 2.76 -0.65 -0.29 115.15 121.33 2krx h HIS 61 Ca 0.09 0.00 -0.00 0.00 -2.20 0.00 0.00 60.37 58.26 2krx h HIS 61 Cb 0.35 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.31 2krx h HIS 61 CO 0.02 0.08 -0.03 -0.07 -1.30 0.00 0.00 177.93 176.63 2krx h LEU 62 N 0.00 -0.07 -1.76 0.26 3.38 -1.02 -0.39 115.31 115.71 2krx h LEU 62 Ca -0.00 -0.17 0.11 0.00 0.09 0.00 0.00 57.88 57.90 2krx h LEU 62 Cb 0.18 0.02 -0.03 0.00 0.09 0.00 0.00 40.66 40.92 2krx h LEU 62 CO 0.01 0.13 0.37 0.40 0.09 0.00 0.00 178.44 179.45 2krx h ILE 63 N -0.27 0.85 0.00 1.22 2.04 -0.80 -1.32 117.51 119.23 2krx h ILE 63 Ca -0.01 -0.09 0.00 0.00 1.00 0.00 0.00 64.86 65.76 2krx h ILE 63 Cb 0.24 0.56 0.00 0.00 -0.74 0.00 0.00 36.82 36.88 2krx h ILE 63 CO 0.01 0.05 0.00 0.47 0.00 0.00 0.00 178.15 178.68 2krx n ASP 64 N -4.45 0.00 -0.11 1.72 8.00 -0.42 -4.76 116.55 116.53 2krx n ASP 64 Ca 0.09 0.76 -0.16 0.00 0.71 0.00 0.00 54.79 56.20 2krx n ASP 64 Cb 0.42 -0.49 -0.10 0.00 -0.02 0.00 0.00 41.12 40.94 2krx n ASP 64 CO 0.00 0.00 0.00 0.35 -0.39 0.00 0.00 177.20 177.16 2krx n THR 65 N -1.97 1.22 -4.31 -3.53 -2.24 -0.19 -5.00 114.28 98.25 2krx n THR 65 Ca 0.00 -0.44 -0.27 0.00 -2.27 0.00 0.00 64.05 61.07 2krx n THR 65 Cb 0.00 -1.32 -0.17 0.00 -2.10 0.00 0.00 70.33 66.74 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 -6.17 2.18 -0.38 3.42 0.01 -0.51 -5.05 113.70 107.19 2krx s SER 66 Ca -0.29 -0.36 -0.02 0.00 1.31 0.00 0.00 55.95 56.60 2krx s SER 66 Cb 0.08 -0.95 0.10 0.00 0.21 0.00 0.00 66.02 65.46 2krx s SER 66 CO 0.48 -0.02 0.15 0.00 0.41 0.00 0.00 173.24 174.26 2krx s GLU 68 N 1.11 0.21 -0.29 0.00 -1.05 -1.26 -4.86 118.70 112.57 2krx s GLU 68 Ca 0.07 0.43 -0.18 0.00 -0.15 0.00 0.00 54.97 55.14 2krx s GLU 68 Cb -0.22 0.16 0.13 0.00 -0.44 0.00 0.00 34.13 33.76 2krx s GLU 68 CO -0.04 -0.06 0.94 -1.17 0.95 0.00 0.00 175.26 175.88 2krx s LEU 69 N 1.73 -0.56 0.06 1.83 2.96 -1.18 -5.06 118.68 118.46 2krx s LEU 69 Ca -0.05 0.93 0.05 0.00 -0.22 0.00 0.00 54.13 54.84 2krx s LEU 69 Cb -0.03 1.87 -0.04 0.00 0.50 0.00 0.00 46.19 48.48 2krx s LEU 69 CO -0.15 -0.15 -0.04 1.51 -1.32 0.00 0.00 176.35 176.20 2krx s ASP 70 N 1.18 4.76 -0.13 3.68 1.47 -1.26 0.34 116.67 126.72 2krx s ASP 70 Ca -0.07 -0.21 0.18 0.00 1.18 0.00 0.00 52.55 53.63 2krx s ASP 70 Cb -0.04 -1.08 0.28 0.00 -0.34 0.00 0.00 42.92 41.74 2krx s ASP 70 CO -0.14 0.21 1.15 1.33 0.68 0.00 0.00 175.17 178.40 2krx n VAL 71 N 0.92 1.86 -2.13 2.11 0.24 -0.28 -4.85 118.33 116.20 2krx n VAL 71 Ca -0.13 -2.22 0.00 0.00 -2.04 0.00 0.00 64.34 59.95 2krx n VAL 71 Cb 0.52 -0.21 0.00 0.00 -1.47 0.00 0.00 33.84 32.68 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 -1.39 -0.87 3.55 7.63 0.00 -1.12 -4.92 105.19 108.06 2krx n GLY 72 Ca 0.15 -1.46 -0.40 0.00 0.00 0.00 0.00 46.02 44.31 2krx n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2krx s ALA 73 N -1.15 2.61 0.00 4.61 0.00 -1.26 -3.18 121.76 123.39 2krx s ALA 73 Ca 0.00 -1.41 0.00 0.00 0.00 0.00 0.00 51.96 50.55 2krx s ALA 73 Cb 0.00 -4.32 0.00 0.00 0.00 0.00 0.00 23.12 18.80 2krx s ALA 73 CO 0.00 -3.50 0.00 0.41 0.00 0.00 0.00 175.76 172.67 2krx n GLY 74 N 5.74 0.66 3.06 0.00 0.00 -1.26 -5.07 105.19 108.33 2krx n GLY 74 Ca 0.12 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.96 0.86 0.23 1.61 -2.85 -1.19 -5.05 119.74 112.38 2krx s LYS 75 Ca 0.00 -0.44 0.00 0.00 -1.00 0.00 0.00 55.97 54.53 2krx s LYS 75 Cb 0.00 -0.83 -0.04 0.00 -2.06 0.00 0.00 37.83 34.90 2krx s LYS 75 CO 0.00 0.22 0.12 1.52 0.10 0.00 0.00 175.35 177.32 2krx s TYR 76 N -0.35 1.31 -0.16 1.78 1.13 -1.26 -1.12 117.35 118.68 2krx s TYR 76 Ca 0.03 -1.32 -0.03 0.00 -1.41 0.00 0.00 57.07 54.35 2krx s TYR 76 Cb -0.05 -0.69 0.05 0.00 -1.10 0.00 0.00 41.96 40.18 2krx s TYR 76 CO -0.00 -0.53 0.05 -1.17 -2.51 0.00 0.00 175.55 171.38 2krx s LEU 77 N -3.22 0.78 -0.01 -3.49 2.96 0.15 -3.32 118.68 112.53 2krx s LEU 77 Ca 0.39 -0.59 0.03 0.00 -0.22 0.00 0.00 54.13 53.74 2krx s LEU 77 Cb 0.07 -0.44 -0.01 0.00 0.50 0.00 0.00 46.19 46.31 2krx s LEU 77 CO 0.13 -0.30 -0.10 -1.10 -1.32 0.00 0.00 176.35 173.66 2krx s GLN 78 N 1.98 0.85 0.03 1.98 -0.21 -0.94 -3.10 119.66 120.24 2krx s GLN 78 Ca 0.01 -0.37 0.02 0.00 0.02 0.00 0.00 55.36 55.05 2krx s GLN 78 Cb -0.16 -0.82 -0.02 0.00 1.00 0.00 0.00 33.01 33.02 2krx s GLN 78 CO -0.08 0.22 -0.07 1.67 -2.12 0.00 0.00 175.29 174.91 2krx s TRP 79 N -0.22 0.62 0.02 0.91 -2.14 -1.26 0.34 118.94 117.22 2krx s TRP 79 Ca 0.04 -0.37 -0.00 0.00 2.66 0.00 0.00 56.10 58.42 2krx s TRP 79 Cb -0.04 -0.38 -0.02 0.00 -3.10 0.00 0.00 33.47 29.93 2krx s TRP 79 CO -0.00 -0.06 -0.02 1.52 -2.66 0.00 0.00 176.95 175.73 2krx s TYR 80 N -0.98 0.28 -0.19 1.66 1.13 -1.09 -4.85 117.35 113.32 2krx s TYR 80 Ca -0.06 -0.57 -0.29 0.00 -1.41 0.00 0.00 57.07 54.73 2krx s TYR 80 Cb -0.07 -0.21 -0.02 0.00 -1.10 0.00 0.00 41.96 40.56 2krx s TYR 80 CO 0.00 -0.22 1.39 0.00 -2.51 0.00 0.00 175.55 174.21 2krx s ALA 81 N -1.75 3.53 -0.43 9.51 0.00 -1.26 -3.06 121.76 128.30 2krx s ALA 81 Ca -0.13 0.46 -0.11 0.00 0.00 0.00 0.00 51.96 52.18 2krx s ALA 81 Cb -0.08 -3.71 0.07 0.00 0.00 0.00 0.00 23.12 19.41 2krx s ALA 81 CO -0.02 -1.46 0.29 0.14 0.00 0.00 0.00 175.76 174.71 2krx s VAL 82 N 4.05 4.50 -0.22 0.00 -7.23 -1.25 -5.00 120.40 115.25 2krx s VAL 82 Ca 0.61 -1.29 -0.03 0.00 -1.81 0.00 0.00 61.98 59.46 2krx s VAL 82 Cb -0.23 -3.72 -0.01 0.00 0.56 0.00 0.00 36.38 32.98 2krx s VAL 82 CO 0.21 -0.51 -0.06 -0.13 -0.31 0.00 0.00 175.10 174.30 2krx s ARG 83 N 1.49 3.34 -1.04 4.82 0.52 -1.26 -4.78 118.95 122.03 2krx s ARG 83 Ca 0.03 -0.64 -0.08 0.00 -0.52 0.00 0.00 55.73 54.52 2krx s ARG 83 Cb -0.23 -2.96 -0.12 0.00 0.52 0.00 0.00 34.95 32.16 2krx s ARG 83 CO 0.03 -0.19 3.10 -0.11 0.02 0.00 0.00 175.30 178.15 2krx n LEU 84 N 4.76 7.52 -3.61 2.53 7.94 -1.26 -4.74 117.00 130.14 2krx n LEU 84 Ca -0.18 -4.05 -0.10 0.00 -1.11 0.00 0.00 56.01 50.57 2krx n LEU 84 Cb 0.51 -1.48 -0.06 0.00 0.53 0.00 0.00 43.42 42.91 2krx n LEU 84 CO 0.29 1.95 0.75 -0.70 -1.11 0.00 0.00 177.39 178.56 2krx s GLU 85 N 1.27 0.54 -0.36 1.96 2.56 -1.26 -5.11 118.70 118.30 2krx s GLU 85 Ca 0.67 0.41 0.00 0.00 0.00 0.00 0.00 54.97 56.05 2krx s GLU 85 Cb 0.23 0.26 0.14 0.00 2.00 0.00 0.00 34.13 36.76 2krx s GLU 85 CO -0.05 -0.11 0.22 -1.59 -0.56 0.00 0.00 175.26 173.16 2krx s LYS 86 N -0.31 0.65 0.00 4.30 0.00 -1.26 -5.07 119.74 118.04 2krx s LYS 86 Ca 0.01 -1.43 0.00 0.00 0.00 0.00 0.00 55.97 54.55 2krx s LYS 86 Cb -0.03 -1.43 0.00 0.00 0.00 0.00 0.00 37.83 36.37 2krx s LYS 86 CO -0.03 -1.21 0.00 1.47 0.00 0.00 0.00 175.35 175.58 2krx n LEU 87 N 3.95 0.00 0.00 2.77 -0.00 -1.26 -4.96 117.00 117.50 2krx n LEU 87 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.13 2krx n LEU 87 Cb 0.37 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.79 2krx n LEU 87 CO 0.15 0.00 0.00 -0.62 -0.00 0.00 0.00 177.39 176.92 2krx n GLU 88 N 0.00 0.00 -1.51 1.47 -0.58 -1.26 -4.80 120.64 113.96 2krx n GLU 88 Ca 0.00 0.00 -0.18 0.00 -0.42 0.00 0.00 57.16 56.56 2krx n GLU 88 Cb 0.00 0.00 -0.08 0.00 -0.57 0.00 0.00 31.44 30.79 2krx n GLU 88 CO 0.00 0.00 0.00 0.72 -0.48 0.00 0.00 177.13 177.37 2krx n HIS 89 N -0.83 0.00 -1.55 -0.32 8.25 -1.26 -4.83 115.22 114.69 2krx n HIS 89 Ca 0.00 0.00 -0.40 0.00 -0.26 0.00 0.00 57.72 57.06 2krx n HIS 89 Cb 0.00 -3.18 -0.02 0.00 1.12 0.00 0.00 29.99 27.91 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 -2.38 2.60 -3.52 4.41 -0.00 -1.26 -4.66 115.22 110.42 2krx n HIS 90 Ca -0.18 -3.01 -0.05 0.00 -0.00 0.00 0.00 57.72 54.48 2krx n HIS 90 Cb 0.63 -2.34 0.02 0.00 -0.00 0.00 0.00 29.99 28.30 2krx n HIS 90 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2krx n HIS 91 N 3.46 -1.70 -2.47 1.57 8.25 -1.26 -5.06 115.22 118.02 2krx n HIS 91 Ca 0.71 -1.07 -0.38 0.00 -0.26 0.00 0.00 57.72 56.71 2krx n HIS 91 Cb 0.26 0.53 -0.03 0.00 1.12 0.00 0.00 29.99 31.87 2krx n HIS 91 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2krx s HIS 92 N -4.62 2.42 0.33 4.41 -3.43 -1.26 -4.82 115.29 108.31 2krx s HIS 92 Ca 0.10 -0.63 0.04 0.00 -0.80 0.00 0.00 55.06 53.77 2krx s HIS 92 Cb -0.03 -4.58 0.64 0.00 -1.43 0.00 0.00 32.58 27.18 2krx s HIS 92 CO 0.07 -1.88 1.93 1.12 -2.00 0.00 0.00 174.74 173.97 2krx h HIS 93 N 9.88 0.90 0.00 0.38 -0.00 -1.97 -3.54 115.15 120.81 2krx h HIS 93 Ca 0.20 0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.60 2krx h HIS 93 Cb 1.00 -0.30 0.00 0.00 -0.00 0.00 0.00 27.41 28.11 2krx h HIS 93 CO 1.28 0.47 0.00 0.72 -0.00 0.00 0.00 177.93 180.40