#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 0.00 -3.29 2.12 -0.05 -1.26 -5.00 135.00 127.53 2krx n PRO 2 Ca 0.00 0.10 -0.24 0.00 -0.05 0.00 0.00 63.50 63.31 2krx n PRO 2 Cb 0.00 -0.51 -0.01 0.00 -0.05 0.00 0.00 33.50 32.93 2krx n PRO 2 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 175.50 174.94 2krx s ASP 3 N -1.60 6.22 1.13 3.54 1.01 -1.26 -5.09 116.67 120.63 2krx s ASP 3 Ca 0.00 0.44 -0.12 0.00 0.71 0.00 0.00 52.55 53.58 2krx s ASP 3 Cb 0.00 -1.96 0.26 0.00 1.01 0.00 0.00 42.92 42.23 2krx s ASP 3 CO 0.00 -0.37 1.05 -2.84 0.21 0.00 0.00 175.17 173.22 2krx s PRO 4 N -4.37 -0.63 0.16 8.23 0.02 -1.26 -4.87 135.00 132.27 2krx s PRO 4 Ca 0.42 0.98 -0.34 0.00 0.02 0.00 0.00 61.00 62.08 2krx s PRO 4 Cb -0.10 -1.58 -0.15 0.00 0.02 0.00 0.00 34.50 32.70 2krx s PRO 4 CO 0.37 -3.57 1.41 1.47 -0.33 0.00 0.00 177.00 176.34 2krx n LEU 5 N -4.83 2.44 -0.19 -5.54 -0.00 -1.26 -4.87 117.00 102.75 2krx n LEU 5 Ca 0.05 1.11 -0.10 0.00 -0.00 0.00 0.00 56.01 57.07 2krx n LEU 5 Cb 0.54 -1.33 0.01 0.00 -0.00 0.00 0.00 43.42 42.64 2krx n LEU 5 CO 0.56 -0.70 0.76 0.24 -0.00 0.00 0.00 177.39 178.24 2krx h MET 6 N 4.79 1.03 -4.96 1.47 2.86 -2.06 -3.33 114.93 114.73 2krx h MET 6 Ca -0.45 -0.37 -0.72 0.00 -2.06 0.00 0.00 59.70 56.09 2krx h MET 6 Cb 1.30 -0.07 -0.16 0.00 0.06 0.00 0.00 31.60 32.72 2krx h MET 6 CO 0.80 1.06 1.44 0.71 1.06 0.00 0.00 176.91 181.98 2krx s TYR 7 N -4.88 3.35 0.24 -0.22 2.02 -1.26 -4.99 117.35 111.60 2krx s TYR 7 Ca -0.12 -1.98 -0.31 0.00 -0.37 0.00 0.00 57.07 54.29 2krx s TYR 7 Cb 0.13 -4.38 -0.14 0.00 -0.40 0.00 0.00 41.96 37.17 2krx s TYR 7 CO 0.86 -1.47 1.36 1.04 -1.57 0.00 0.00 175.55 175.77 2krx n GLN 8 N 6.18 1.90 -2.58 -0.62 1.13 -1.25 -4.90 117.38 117.24 2krx n GLN 8 Ca 0.37 0.68 -0.42 0.00 -1.94 0.00 0.00 57.00 55.69 2krx n GLN 8 Cb 0.44 -2.30 -0.03 0.00 0.11 0.00 0.00 30.24 28.46 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 -0.49 3.33 0.96 -1.09 -0.21 -1.26 -4.95 119.66 115.94 2krx s GLN 9 Ca 0.68 -0.05 -0.12 0.00 0.02 0.00 0.00 55.36 55.89 2krx s GLN 9 Cb -0.68 -4.11 0.16 0.00 1.00 0.00 0.00 33.01 29.39 2krx s GLN 9 CO 0.51 -1.92 1.09 -0.51 -2.12 0.00 0.00 175.29 172.33 2krx s ASP 10 N 3.38 2.89 -0.20 5.90 1.01 -1.26 -4.57 116.67 123.82 2krx s ASP 10 Ca 0.38 1.49 -0.06 0.00 0.71 0.00 0.00 52.55 55.07 2krx s ASP 10 Cb -0.08 -2.16 -0.03 0.00 1.01 0.00 0.00 42.92 41.66 2krx s ASP 10 CO 0.19 -3.01 0.03 0.54 0.21 0.00 0.00 175.17 173.14 2krx s ASN 11 N -3.23 5.14 -0.02 0.27 4.22 -1.26 -1.87 114.94 118.19 2krx s ASN 11 Ca 0.65 -0.11 0.06 0.00 -2.14 0.00 0.00 52.86 51.32 2krx s ASN 11 Cb -0.19 -1.89 -0.02 0.00 1.28 0.00 0.00 41.25 40.43 2krx s ASN 11 CO 0.58 0.08 -0.21 -0.36 -2.04 0.00 0.00 177.10 175.16 2krx s PHE 12 N 0.89 1.85 -0.15 1.54 0.08 0.12 -3.70 117.98 118.61 2krx s PHE 12 Ca 0.02 -0.36 -0.16 0.00 0.12 0.00 0.00 56.93 56.55 2krx s PHE 12 Cb -0.14 -1.19 -0.04 0.00 -0.57 0.00 0.00 43.02 41.07 2krx s PHE 12 CO 0.02 -0.04 0.39 0.14 -0.10 0.00 0.00 175.22 175.63 2krx s VAL 13 N -0.46 5.24 -0.30 -0.44 -7.23 -0.80 -0.50 120.40 115.90 2krx s VAL 13 Ca 0.07 0.75 -0.10 0.00 -1.81 0.00 0.00 61.98 60.89 2krx s VAL 13 Cb -0.08 -3.73 -0.02 0.00 0.56 0.00 0.00 36.38 33.11 2krx s VAL 13 CO -0.01 0.34 0.16 -0.69 -0.31 0.00 0.00 175.10 174.59 2krx s VAL 14 N 0.67 4.84 -0.33 1.32 1.01 -1.23 -1.32 120.40 125.35 2krx s VAL 14 Ca 0.21 -0.19 0.03 0.00 0.00 0.00 0.00 61.98 62.03 2krx s VAL 14 Cb -0.14 -3.39 0.09 0.00 0.00 0.00 0.00 36.38 32.94 2krx s VAL 14 CO 0.07 0.15 0.03 -1.48 0.00 0.00 0.00 175.10 173.88 2krx s LEU 15 N 1.67 4.56 0.35 3.92 2.34 -0.07 -1.51 118.68 129.95 2krx s LEU 15 Ca 0.06 -2.00 -0.01 0.00 0.06 0.00 0.00 54.13 52.24 2krx s LEU 15 Cb -0.16 -1.63 -0.04 0.00 -0.56 0.00 0.00 46.19 43.80 2krx s LEU 15 CO 0.08 -0.36 0.57 -1.61 -1.06 0.00 0.00 176.35 173.97 2krx s GLU 16 N 0.96 3.51 0.22 1.48 2.02 -1.26 -2.95 118.70 122.69 2krx s GLU 16 Ca 0.07 -0.23 -0.07 0.00 0.02 0.00 0.00 54.97 54.76 2krx s GLU 16 Cb -0.19 -2.63 0.33 0.00 0.10 0.00 0.00 34.13 31.73 2krx s GLU 16 CO -0.07 0.12 1.78 1.15 0.02 0.00 0.00 175.26 178.26 2krx h THR 17 N 0.77 0.86 0.00 3.63 2.02 -1.88 -3.31 112.91 115.01 2krx h THR 17 Ca -0.49 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 66.48 2krx h THR 17 Cb 1.21 0.19 0.00 0.00 -1.74 0.00 0.00 68.15 67.82 2krx h THR 17 CO 0.62 0.11 0.00 0.59 0.37 0.00 0.00 175.52 177.21 2krx n ASN 18 N -4.85 0.00 -3.85 4.18 4.13 -1.26 -4.87 115.26 108.73 2krx n ASN 18 Ca 0.11 0.30 -0.30 0.00 1.68 0.00 0.00 54.58 56.37 2krx n ASN 18 Cb 0.26 -0.28 -0.16 0.00 -1.54 0.00 0.00 39.78 38.06 2krx n ASN 18 CO 0.00 0.00 0.00 -1.10 0.28 0.00 0.00 177.26 176.44 2krx s GLN 19 N -0.61 1.18 -0.02 3.52 -1.52 -1.25 -5.11 119.66 115.84 2krx s GLN 19 Ca 0.00 -0.99 -0.30 0.00 -1.95 0.00 0.00 55.36 52.11 2krx s GLN 19 Cb 0.00 -2.40 -0.04 0.00 -0.22 0.00 0.00 33.01 30.35 2krx s GLN 19 CO 0.00 -0.75 1.14 -2.14 -0.25 0.00 0.00 175.29 173.30 2krx s PRO 20 N 1.49 4.42 0.00 2.91 0.02 -1.24 -4.20 135.00 138.39 2krx s PRO 20 Ca 0.01 1.63 0.00 0.00 0.02 0.00 0.00 61.00 62.65 2krx s PRO 20 Cb -0.18 -3.48 0.00 0.00 0.02 0.00 0.00 34.50 30.86 2krx s PRO 20 CO -0.12 -0.31 0.00 0.39 -0.33 0.00 0.00 177.00 176.63 2krx n GLU 21 N 4.60 1.11 -0.02 5.54 -0.58 -0.57 -4.91 120.64 125.81 2krx n GLU 21 Ca 0.09 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.83 2krx n GLU 21 Cb 0.47 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.34 2krx n GLU 21 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 2krx n GLN 22 N -0.92 0.78 -3.15 3.49 1.13 -1.26 -4.32 117.38 113.12 2krx n GLN 22 Ca 0.00 0.00 -0.35 0.00 -1.94 0.00 0.00 57.00 54.71 2krx n GLN 22 Cb 0.00 0.00 -0.06 0.00 0.11 0.00 0.00 30.24 30.29 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 -0.20 3.57 0.25 1.08 -0.71 -1.26 -3.56 117.98 117.15 2krx s PHE 23 Ca 0.00 1.29 -0.02 0.00 -1.04 0.00 0.00 56.93 57.16 2krx s PHE 23 Cb 0.00 -2.55 -0.03 0.00 -1.21 0.00 0.00 43.02 39.23 2krx s PHE 23 CO 0.00 0.29 0.27 -0.48 -1.34 0.00 0.00 175.22 173.96 2krx s LEU 24 N -2.22 1.09 0.70 -1.99 0.05 0.34 -4.90 118.68 111.76 2krx s LEU 24 Ca 0.45 -1.39 -0.06 0.00 0.05 0.00 0.00 54.13 53.17 2krx s LEU 24 Cb -0.15 0.82 0.07 0.00 -2.05 0.00 0.00 46.19 44.88 2krx s LEU 24 CO 0.20 -1.00 1.01 0.42 -0.55 0.00 0.00 176.35 176.43 2krx s THR 25 N -3.84 2.28 0.22 5.48 -4.23 -1.26 0.11 115.64 114.40 2krx s THR 25 Ca 0.35 -0.29 -0.08 0.00 -1.18 0.00 0.00 61.69 60.49 2krx s THR 25 Cb 0.04 -2.99 0.17 0.00 1.34 0.00 0.00 72.50 71.06 2krx s THR 25 CO 0.16 0.00 1.72 0.74 -0.54 0.00 0.00 174.62 176.70 2krx h THR 26 N -0.60 0.69 -0.25 3.99 2.02 -1.62 0.15 112.91 117.30 2krx h THR 26 Ca -0.44 -0.12 -0.01 0.00 0.77 0.00 0.00 66.41 66.61 2krx h THR 26 Cb 1.31 0.30 -0.01 0.00 -1.74 0.00 0.00 68.15 68.01 2krx h THR 26 CO 0.59 0.07 0.13 0.40 0.37 0.00 0.00 175.52 177.07 2krx h ILE 27 N 0.36 1.13 -0.53 3.11 1.08 -1.93 0.28 117.51 121.01 2krx h ILE 27 Ca 0.34 -0.36 0.06 0.00 -0.39 0.00 0.00 64.86 64.51 2krx h ILE 27 Cb 0.48 0.91 -0.05 0.00 -3.07 0.00 0.00 36.82 35.08 2krx h ILE 27 CO -0.37 0.13 0.22 -0.33 -0.69 0.00 0.00 178.15 177.11 2krx h GLU 28 N 0.28 0.42 -0.37 2.37 4.39 -1.79 -1.17 114.58 118.71 2krx h GLU 28 Ca 0.09 -0.03 -0.04 0.00 0.34 0.00 0.00 59.36 59.72 2krx h GLU 28 Cb 0.09 -0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 28.63 2krx h GLU 28 CO -0.01 0.28 0.07 1.25 -1.16 0.00 0.00 179.01 179.43 2krx h LEU 29 N 0.43 0.59 -0.25 1.33 5.85 -0.59 -2.75 115.31 119.92 2krx h LEU 29 Ca 0.25 -0.26 0.06 0.00 0.84 0.00 0.00 57.88 58.77 2krx h LEU 29 Cb 0.23 -0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.04 2krx h LEU 29 CO -0.22 0.69 -0.17 -0.07 -0.34 0.00 0.00 178.44 178.33 2krx h LEU 30 N 0.46 -0.57 -0.83 2.25 3.38 0.07 0.26 115.31 120.34 2krx h LEU 30 Ca 0.11 0.12 -0.08 0.00 0.09 0.00 0.00 57.88 58.13 2krx h LEU 30 Cb 0.35 0.29 -0.02 0.00 0.09 0.00 0.00 40.66 41.37 2krx h LEU 30 CO 0.01 -0.21 0.05 -0.33 0.09 0.00 0.00 178.44 178.04 2krx h GLU 31 N -0.16 0.92 0.08 1.13 4.39 -1.16 0.28 114.58 120.06 2krx h GLU 31 Ca 0.14 -0.25 -0.25 0.00 0.34 0.00 0.00 59.36 59.34 2krx h GLU 31 Cb 0.37 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 28.90 2krx h GLU 31 CO -0.35 0.89 -1.14 1.57 -1.16 0.00 0.00 179.01 178.82 2krx h LYS 32 N 0.86 0.18 -0.39 2.33 2.10 -1.23 -2.08 116.57 118.34 2krx h LYS 32 Ca 0.17 -0.30 -0.00 0.00 -2.00 0.00 0.00 60.65 58.52 2krx h LYS 32 Cb 0.44 0.11 -0.02 0.00 -0.90 0.00 0.00 32.23 31.86 2krx h LYS 32 CO 0.02 1.13 0.23 -0.07 -2.00 0.00 0.00 179.45 178.76 2krx h LEU 33 N 0.05 0.47 -0.48 7.07 3.38 -0.20 -0.88 115.31 124.72 2krx h LEU 33 Ca -0.09 -0.06 0.04 0.00 0.09 0.00 0.00 57.88 57.87 2krx h LEU 33 Cb 1.88 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 42.47 2krx h LEU 33 CO 0.18 0.39 0.24 0.11 0.09 0.00 0.00 178.44 179.44 2krx h LYS 34 N 0.51 0.46 -0.11 1.13 1.57 -0.44 0.38 116.57 120.06 2krx h LYS 34 Ca 0.14 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.89 2krx h LYS 34 Cb 0.01 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.21 2krx h LYS 34 CO -0.03 0.30 0.05 0.78 -0.57 0.00 0.00 179.45 179.98 2krx h GLY 35 N 0.47 0.18 2.00 3.86 0.00 -1.15 0.12 103.07 108.54 2krx h GLY 35 Ca 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 47.33 47.45 2krx h GLY 35 CO -0.15 0.09 0.00 0.83 0.00 0.00 0.00 176.54 177.31 2krx h GLU 36 N 0.03 0.00 0.16 4.80 4.39 -0.94 -2.36 114.58 120.67 2krx h GLU 36 Ca 0.04 0.00 -0.32 0.00 0.34 0.00 0.00 59.36 59.42 2krx h GLU 36 Cb 0.16 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.81 2krx h GLU 36 CO -0.00 0.00 -1.52 1.25 -1.16 0.00 0.00 179.01 177.58 2krx h LEU 37 N 0.00 0.54 -0.15 1.33 5.85 0.02 -3.28 115.31 119.61 2krx h LEU 37 Ca 0.00 -0.68 0.00 0.00 0.84 0.00 0.00 57.88 58.04 2krx h LEU 37 Cb 0.65 -0.17 0.00 0.00 0.37 0.00 0.00 40.66 41.50 2krx h LEU 37 CO 0.00 1.55 0.00 1.05 -0.34 0.00 0.00 178.44 180.70 2krx h GLU 38 N 0.09 0.00 -0.00 1.25 4.11 -0.79 -1.52 114.58 117.72 2krx h GLU 38 Ca -0.25 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.18 2krx h GLU 38 Cb 2.06 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.31 2krx h GLU 38 CO 0.20 0.00 -0.07 0.36 0.07 0.00 0.00 179.01 179.57 2krx n LYS 39 N -2.57 0.33 -3.53 1.06 -0.00 -0.90 -4.77 118.16 107.78 2krx n LYS 39 Ca 0.04 -0.05 -0.38 0.00 -0.00 0.00 0.00 58.31 57.92 2krx n LYS 39 Cb 0.43 -1.50 -0.06 0.00 -0.00 0.00 0.00 35.03 33.90 2krx n LYS 39 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 2krx s ILE 40 N -2.71 5.11 0.55 0.58 1.01 -0.57 -5.06 121.20 120.11 2krx s ILE 40 Ca 0.23 0.76 -0.19 0.00 0.00 0.00 0.00 60.65 61.45 2krx s ILE 40 Cb 0.20 -3.68 -0.06 0.00 0.01 0.00 0.00 42.46 38.93 2krx s ILE 40 CO 0.50 0.55 1.13 -0.44 0.00 0.00 0.00 174.94 176.68 2krx s SER 41 N -0.81 5.68 0.27 3.58 0.01 -1.26 -4.89 113.70 116.28 2krx s SER 41 Ca 0.22 2.18 0.24 0.00 1.31 0.00 0.00 55.95 59.90 2krx s SER 41 Cb -0.16 -2.58 1.01 0.00 0.21 0.00 0.00 66.02 64.50 2krx s SER 41 CO 0.11 -1.24 1.71 0.49 0.41 0.00 0.00 173.24 174.72 2krx n PHE 42 N -1.35 0.82 0.75 2.43 3.01 -1.26 -0.66 117.46 121.21 2krx n PHE 42 Ca 0.12 0.33 0.13 0.00 1.01 0.00 0.00 57.45 59.04 2krx n PHE 42 Cb 0.51 -1.04 0.32 0.00 -0.01 0.00 0.00 39.48 39.26 2krx n PHE 42 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 2krx n SER 43 N -2.26 0.56 -0.06 4.37 2.88 -1.26 -3.96 113.62 113.88 2krx n SER 43 Ca 0.02 0.20 -0.19 0.00 -1.33 0.00 0.00 58.87 57.57 2krx n SER 43 Cb 0.21 -0.14 -0.13 0.00 -0.75 0.00 0.00 64.21 63.40 2krx n SER 43 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 2krx n ASP 44 N -1.90 1.91 -4.78 -3.46 8.00 0.17 -4.93 116.55 111.56 2krx n ASP 44 Ca 0.05 0.04 -0.37 0.00 0.71 0.00 0.00 54.79 55.23 2krx n ASP 44 Cb 0.40 -0.53 -0.03 0.00 -0.02 0.00 0.00 41.12 40.94 2krx n ASP 44 CO 0.00 0.00 0.00 -1.48 -0.39 0.00 0.00 177.20 175.33 2krx s LEU 45 N -6.69 4.07 0.86 0.64 0.05 -0.81 -5.00 118.68 111.80 2krx s LEU 45 Ca -0.27 2.16 -0.11 0.00 0.05 0.00 0.00 54.13 55.96 2krx s LEU 45 Cb 0.08 -4.23 0.12 0.00 -2.05 0.00 0.00 46.19 40.10 2krx s LEU 45 CO 0.70 -0.70 1.16 -2.16 -0.55 0.00 0.00 176.35 174.79 2krx s PRO 46 N -2.63 1.35 0.44 1.48 0.04 -1.26 -4.80 135.00 129.62 2krx s PRO 46 Ca 0.61 1.56 0.19 0.00 0.04 0.00 0.00 61.00 63.40 2krx s PRO 46 Cb -0.25 -1.76 1.13 0.00 0.04 0.00 0.00 34.50 33.66 2krx s PRO 46 CO 0.30 -2.39 1.88 1.25 0.04 0.00 0.00 177.00 178.08 2krx h LEU 47 N -1.49 0.35 -0.57 -3.56 5.85 -1.94 -0.09 115.31 113.85 2krx h LEU 47 Ca -0.44 0.03 0.11 0.00 0.84 0.00 0.00 57.88 58.42 2krx h LEU 47 Cb 1.27 -0.03 -0.09 0.00 0.37 0.00 0.00 40.66 42.18 2krx h LEU 47 CO 0.44 0.15 0.05 -0.33 -0.34 0.00 0.00 178.44 178.41 2krx h GLU 48 N 0.35 0.17 0.00 1.25 4.39 -2.00 -0.90 114.58 117.83 2krx h GLU 48 Ca 0.44 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 60.13 2krx h GLU 48 Cb 1.16 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.77 2krx h GLU 48 CO -0.14 0.11 0.00 -0.07 -1.16 0.00 0.00 179.01 177.75 2krx h LEU 49 N 0.17 0.00 -0.26 1.33 3.38 -1.35 -2.31 115.31 116.27 2krx h LEU 49 Ca 0.29 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 58.06 2krx h LEU 49 Cb 0.45 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 2krx h LEU 49 CO -0.44 0.00 -0.89 1.56 0.09 0.00 0.00 178.44 178.76 2krx h GLN 50 N 0.00 0.22 0.00 1.13 4.20 -0.98 -3.26 115.11 116.42 2krx h GLN 50 Ca 0.00 -0.24 -0.09 0.00 0.06 0.00 0.00 58.65 58.38 2krx h GLN 50 Cb 0.72 0.07 -0.01 0.00 0.30 0.00 0.00 27.48 28.55 2krx h GLN 50 CO 0.00 0.97 -1.00 0.87 -0.67 0.00 0.00 178.83 179.01 2krx h LYS 51 N 0.12 0.00 -6.47 1.46 1.79 -1.12 -3.43 116.57 108.92 2krx h LYS 51 Ca -0.05 0.00 -0.55 0.00 -2.18 0.00 0.00 60.65 57.87 2krx h LYS 51 Cb 1.52 0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 32.11 2krx h LYS 51 CO 0.14 0.21 1.07 -0.51 -1.08 0.00 0.00 179.45 179.27 2krx s LEU 52 N -5.80 3.45 0.47 2.94 1.43 -0.90 -4.87 118.68 115.41 2krx s LEU 52 Ca -0.00 0.36 0.25 0.00 -1.03 0.00 0.00 54.13 53.72 2krx s LEU 52 Cb 0.08 -3.18 1.13 0.00 0.03 0.00 0.00 46.19 44.25 2krx s LEU 52 CO 0.78 -1.60 1.92 -2.24 0.23 0.00 0.00 176.35 175.44 2krx h ASP 53 N 10.67 0.00 -3.29 2.29 2.03 -1.85 -3.42 116.42 122.85 2krx h ASP 53 Ca -0.26 0.00 -0.60 0.00 -0.73 0.00 0.00 57.03 55.43 2krx h ASP 53 Cb 1.09 0.00 -0.12 0.00 -0.83 0.00 0.00 39.33 39.46 2krx h ASP 53 CO 1.16 0.19 -0.49 -0.44 -1.03 0.00 0.00 179.24 178.62 2krx s SER 54 N -6.16 6.19 0.12 4.15 0.01 -1.26 -5.01 113.70 111.74 2krx s SER 54 Ca -0.01 0.22 -0.17 0.00 1.31 0.00 0.00 55.95 57.30 2krx s SER 54 Cb 0.11 -2.09 -0.04 0.00 0.21 0.00 0.00 66.02 64.22 2krx s SER 54 CO 0.61 0.17 1.67 0.25 0.41 0.00 0.00 173.24 176.36 2krx h LEU 55 N 6.73 0.44 -1.09 2.44 5.85 -1.97 -2.33 115.31 125.38 2krx h LEU 55 Ca -0.41 -0.16 0.11 0.00 0.84 0.00 0.00 57.88 58.27 2krx h LEU 55 Cb 1.15 -0.11 -0.08 0.00 0.37 0.00 0.00 40.66 41.99 2krx h LEU 55 CO 0.75 0.48 0.61 1.55 -0.34 0.00 0.00 178.44 181.49 2krx h PRO 56 N 0.38 0.93 -0.65 5.25 0.13 -1.94 -1.52 132.00 134.57 2krx h PRO 56 Ca 0.11 -0.06 -0.03 0.00 -0.87 0.00 0.00 66.00 65.15 2krx h PRO 56 Cb 0.17 -0.21 -0.03 0.00 0.13 0.00 0.00 31.00 31.06 2krx h PRO 56 CO -0.01 0.62 0.29 0.00 -0.23 0.00 0.00 178.00 178.66 2krx h ALA 57 N 1.54 1.28 0.34 -0.56 0.00 -1.86 0.23 119.26 120.22 2krx h ALA 57 Ca 0.46 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.20 2krx h ALA 57 Cb 0.44 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.98 2krx h ALA 57 CO -0.22 0.54 -0.16 1.96 0.00 0.00 0.00 179.25 181.37 2krx h GLN 58 N 0.93 -0.43 -0.79 0.00 4.20 -0.78 -1.28 115.11 116.95 2krx h GLN 58 Ca 0.22 0.03 -0.04 0.00 0.06 0.00 0.00 58.65 58.92 2krx h GLN 58 Cb 0.14 0.10 -0.04 0.00 0.30 0.00 0.00 27.48 27.98 2krx h GLN 58 CO -0.02 -0.20 0.33 0.00 -0.67 0.00 0.00 178.83 178.27 2krx h ALA 59 N 0.01 1.10 -0.45 3.87 0.00 -1.10 -2.30 119.26 120.39 2krx h ALA 59 Ca -0.05 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 54.61 2krx h ALA 59 Cb 0.44 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 2krx h ALA 59 CO 0.08 0.65 -0.01 0.37 0.00 0.00 0.00 179.25 180.34 2krx h GLN 60 N 1.14 0.74 -0.83 0.00 5.75 -0.52 -2.09 115.11 119.30 2krx h GLN 60 Ca 0.27 -0.20 -0.02 0.00 -0.15 0.00 0.00 58.65 58.55 2krx h GLN 60 Cb 0.19 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 28.61 2krx h GLN 60 CO -0.03 0.76 0.46 1.25 -2.65 0.00 0.00 178.83 178.62 2krx h HIS 61 N 0.70 1.13 0.07 3.99 2.76 -0.69 0.34 115.15 123.45 2krx h HIS 61 Ca 0.14 -0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.28 2krx h HIS 61 Cb 0.44 -0.36 -0.00 0.00 1.55 0.00 0.00 27.41 29.04 2krx h HIS 61 CO 0.02 0.78 -0.06 -0.07 -1.30 0.00 0.00 177.93 177.31 2krx h LEU 62 N 1.16 -0.14 -0.10 0.26 3.38 -0.97 0.91 115.31 119.81 2krx h LEU 62 Ca 0.29 0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.27 2krx h LEU 62 Cb 0.02 0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 2krx h LEU 62 CO -0.05 -0.09 0.06 0.40 0.09 0.00 0.00 178.44 178.85 2krx h ILE 63 N -0.13 1.06 0.06 1.22 2.04 -1.01 -1.24 117.51 119.51 2krx h ILE 63 Ca -0.00 -0.14 -0.00 0.00 1.00 0.00 0.00 64.86 65.71 2krx h ILE 63 Cb 0.12 0.97 0.00 0.00 -0.74 0.00 0.00 36.82 37.17 2krx h ILE 63 CO -0.00 0.05 -0.03 -0.78 0.00 0.00 0.00 178.15 177.38 2krx h ASP 64 N 0.10 -0.07 -0.68 1.72 3.58 -0.19 -3.41 116.42 117.47 2krx h ASP 64 Ca 0.04 -0.08 -0.11 0.00 0.42 0.00 0.00 57.03 57.30 2krx h ASP 64 Cb 0.03 0.02 -0.16 0.00 1.72 0.00 0.00 39.33 40.94 2krx h ASP 64 CO -0.01 0.03 -0.38 1.07 -2.88 0.00 0.00 179.24 177.08 2krx n THR 65 N -5.09 0.00 -3.75 2.25 5.66 0.30 -5.08 114.28 108.58 2krx n THR 65 Ca -0.08 -0.81 -0.07 0.00 -3.05 0.00 0.00 64.05 60.04 2krx n THR 65 Cb 0.10 0.93 -0.01 0.00 -1.55 0.00 0.00 70.33 69.80 2krx n THR 65 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 2krx n SER 66 N 2.71 -0.79 0.00 1.09 7.64 -0.47 -4.72 113.62 119.08 2krx n SER 66 Ca 0.15 -1.95 0.00 0.00 1.01 0.00 0.00 58.87 58.08 2krx n SER 66 Cb 0.59 1.43 0.00 0.00 -1.01 0.00 0.00 64.21 65.22 2krx n SER 66 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2krx s GLU 68 N 4.12 3.10 -0.19 0.00 -1.05 -1.26 -4.94 118.70 118.48 2krx s GLU 68 Ca 0.00 -0.47 0.01 0.00 -0.15 0.00 0.00 54.97 54.36 2krx s GLU 68 Cb 0.00 -2.57 0.03 0.00 -0.44 0.00 0.00 34.13 31.15 2krx s GLU 68 CO 0.00 -0.23 -0.16 -1.17 0.95 0.00 0.00 175.26 174.65 2krx s LEU 69 N -4.53 2.31 -0.28 1.83 2.96 -0.85 -4.99 118.68 115.13 2krx s LEU 69 Ca 0.48 -0.80 -0.29 0.00 -0.22 0.00 0.00 54.13 53.30 2krx s LEU 69 Cb -0.10 -1.40 -0.01 0.00 0.50 0.00 0.00 46.19 45.19 2krx s LEU 69 CO 0.38 -0.07 1.39 -0.62 -1.32 0.00 0.00 176.35 176.11 2krx s ASP 70 N 1.31 6.58 -0.23 3.68 -1.08 -1.26 0.02 116.67 125.69 2krx s ASP 70 Ca 0.01 1.31 0.14 0.00 -0.52 0.00 0.00 52.55 53.50 2krx s ASP 70 Cb -0.15 -2.54 0.53 0.00 -1.46 0.00 0.00 42.92 39.31 2krx s ASP 70 CO -0.10 -1.14 1.46 1.33 0.52 0.00 0.00 175.17 177.24 2krx n VAL 71 N 6.28 2.42 0.00 1.11 0.24 -0.98 -4.95 118.33 122.46 2krx n VAL 71 Ca 0.16 -2.14 0.00 0.00 -2.04 0.00 0.00 64.34 60.32 2krx n VAL 71 Cb 0.46 -0.29 0.00 0.00 -1.47 0.00 0.00 33.84 32.55 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 -0.72 -1.14 2.54 7.63 0.00 -1.24 -4.88 105.19 107.38 2krx n GLY 72 Ca 0.27 -1.62 -0.14 0.00 0.00 0.00 0.00 46.02 44.53 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 -1.17 -0.21 -1.08 4.61 0.00 -1.26 -1.07 120.51 120.34 2krx n ALA 73 Ca 0.00 0.22 -0.03 0.00 0.00 0.00 0.00 53.44 53.63 2krx n ALA 73 Cb 0.00 -1.64 -0.01 0.00 0.00 0.00 0.00 19.45 17.80 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 -0.74 0.55 3.43 0.00 0.00 -1.26 -4.99 105.19 102.19 2krx n GLY 74 Ca -0.14 -0.27 -0.35 0.00 0.00 0.00 0.00 46.02 45.26 2krx n GLY 74 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2krx s LYS 75 N -1.40 3.60 -0.05 1.61 2.20 -0.23 -4.89 119.74 120.58 2krx s LYS 75 Ca 0.00 -0.52 -0.15 0.00 -0.36 0.00 0.00 55.97 54.94 2krx s LYS 75 Cb 0.00 -3.11 -0.05 0.00 -1.51 0.00 0.00 37.83 33.16 2krx s LYS 75 CO 0.00 -0.04 0.40 0.71 -0.36 0.00 0.00 175.35 176.06 2krx s TYR 76 N 1.15 3.65 -0.40 4.03 2.02 -1.26 -2.31 117.35 124.23 2krx s TYR 76 Ca 0.03 0.91 -0.17 0.00 -0.37 0.00 0.00 57.07 57.47 2krx s TYR 76 Cb -0.14 -2.34 0.01 0.00 -0.40 0.00 0.00 41.96 39.09 2krx s TYR 76 CO 0.01 0.50 0.45 -1.17 -1.57 0.00 0.00 175.55 173.78 2krx s LEU 77 N -0.55 4.68 -0.10 -1.29 2.96 0.10 -3.03 118.68 121.45 2krx s LEU 77 Ca 0.23 -0.47 0.02 0.00 -0.22 0.00 0.00 54.13 53.69 2krx s LEU 77 Cb -0.16 -2.43 -0.01 0.00 0.50 0.00 0.00 46.19 44.09 2krx s LEU 77 CO 0.11 -0.53 -0.18 -1.58 -1.32 0.00 0.00 176.35 172.85 2krx s GLN 78 N 2.20 3.10 -0.07 1.98 2.00 -1.15 -2.00 119.66 125.72 2krx s GLN 78 Ca 0.14 -0.78 0.02 0.00 -2.00 0.00 0.00 55.36 52.74 2krx s GLN 78 Cb -0.16 -2.44 0.01 0.00 0.80 0.00 0.00 33.01 31.22 2krx s GLN 78 CO 0.14 0.25 -0.12 1.67 -0.50 0.00 0.00 175.29 176.72 2krx s TRP 79 N 0.20 1.50 -0.23 1.67 -2.14 -1.26 -0.89 118.94 117.80 2krx s TRP 79 Ca -0.11 -0.57 -0.07 0.00 2.66 0.00 0.00 56.10 58.01 2krx s TRP 79 Cb -0.16 -1.10 -0.03 0.00 -3.10 0.00 0.00 33.47 29.07 2krx s TRP 79 CO 0.06 -0.30 0.06 0.71 -2.66 0.00 0.00 176.95 174.83 2krx s TYR 80 N 0.70 3.11 -0.42 1.66 1.51 -0.43 -4.95 117.35 118.54 2krx s TYR 80 Ca -0.14 -0.29 -0.29 0.00 -1.01 0.00 0.00 57.07 55.34 2krx s TYR 80 Cb -0.16 -2.18 0.02 0.00 -0.11 0.00 0.00 41.96 39.53 2krx s TYR 80 CO 0.03 -0.21 1.25 0.00 -1.11 0.00 0.00 175.55 175.51 2krx s ALA 81 N 1.23 3.17 -0.26 3.71 0.00 -1.26 -1.91 121.76 126.43 2krx s ALA 81 Ca 0.04 -0.25 -0.04 0.00 0.00 0.00 0.00 51.96 51.71 2krx s ALA 81 Cb -0.14 -3.88 0.09 0.00 0.00 0.00 0.00 23.12 19.19 2krx s ALA 81 CO 0.03 -2.18 0.14 0.14 0.00 0.00 0.00 175.76 173.89 2krx s VAL 82 N 4.73 -0.11 0.38 0.00 -7.23 -1.24 -5.04 120.40 111.89 2krx s VAL 82 Ca 0.54 -0.58 -0.00 0.00 -1.81 0.00 0.00 61.98 60.12 2krx s VAL 82 Cb -0.11 -0.88 -0.03 0.00 0.56 0.00 0.00 36.38 35.92 2krx s VAL 82 CO 0.30 -0.59 0.61 -0.13 -0.31 0.00 0.00 175.10 174.98 2krx s ARG 83 N 2.14 3.43 0.00 4.82 0.52 -1.26 -4.80 118.95 123.80 2krx s ARG 83 Ca 0.07 -0.27 0.17 0.00 -0.52 0.00 0.00 55.73 55.18 2krx s ARG 83 Cb -0.16 -2.60 1.01 0.00 0.52 0.00 0.00 34.95 33.72 2krx s ARG 83 CO -0.29 0.03 1.53 1.47 0.02 0.00 0.00 175.30 178.05 2krx n LEU 84 N -1.91 0.00 -2.59 2.53 -0.00 -1.26 -4.86 117.00 108.91 2krx n LEU 84 Ca -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 56.01 55.97 2krx n LEU 84 Cb 0.56 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 2krx n LEU 84 CO 0.49 0.00 -0.35 1.21 -0.00 0.00 0.00 177.39 178.75 2krx n GLU 85 N -0.82 -2.92 -0.09 1.47 4.07 -1.26 -5.00 120.64 116.10 2krx n GLU 85 Ca 0.13 2.42 -0.09 0.00 -0.06 0.00 0.00 57.16 59.56 2krx n GLU 85 Cb 0.06 -4.94 -0.14 0.00 -0.06 0.00 0.00 31.44 26.37 2krx n GLU 85 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 2krx n LYS 86 N 0.44 1.19 -4.91 5.31 4.81 -1.26 -4.98 118.16 118.76 2krx n LYS 86 Ca 0.02 -0.01 -0.31 0.00 -0.87 0.00 0.00 58.31 57.15 2krx n LYS 86 Cb 0.08 -1.44 -0.14 0.00 0.02 0.00 0.00 35.03 33.54 2krx n LYS 86 CO 0.00 0.00 0.00 -1.17 1.17 0.00 0.00 177.40 177.40 2krx s LEU 87 N -5.27 2.31 0.16 3.14 2.96 -1.26 -5.11 118.68 115.62 2krx s LEU 87 Ca -0.09 -0.49 -0.30 0.00 -0.22 0.00 0.00 54.13 53.03 2krx s LEU 87 Cb 0.05 -1.38 -0.08 0.00 0.50 0.00 0.00 46.19 45.28 2krx s LEU 87 CO 0.70 0.28 1.22 -0.70 -1.32 0.00 0.00 176.35 176.53 2krx s GLU 88 N -1.14 4.46 -0.05 1.98 2.56 -1.26 -4.92 118.70 120.34 2krx s GLU 88 Ca 0.12 1.88 0.07 0.00 0.00 0.00 0.00 54.97 57.05 2krx s GLU 88 Cb -0.10 -3.25 0.11 0.00 2.00 0.00 0.00 34.13 32.88 2krx s GLU 88 CO 0.02 -0.15 0.98 0.72 -0.56 0.00 0.00 175.26 176.28 2krx n HIS 89 N 2.83 0.00 0.00 5.30 8.25 -1.26 -4.98 115.22 125.36 2krx n HIS 89 Ca 0.06 -0.52 0.00 0.00 -0.26 0.00 0.00 57.72 56.99 2krx n HIS 89 Cb 0.45 -0.08 0.00 0.00 1.12 0.00 0.00 29.99 31.48 2krx n HIS 89 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2krx n HIS 90 N -0.69 0.00 -4.18 4.41 8.25 -1.26 -4.76 115.22 116.99 2krx n HIS 90 Ca 0.06 0.00 -0.33 0.00 -0.26 0.00 0.00 57.72 57.19 2krx n HIS 90 Cb 0.52 0.00 -0.16 0.00 1.12 0.00 0.00 29.99 31.48 2krx n HIS 90 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2krx s HIS 91 N 0.00 2.81 0.46 4.41 2.46 -1.26 -5.13 115.29 119.04 2krx s HIS 91 Ca 0.00 -1.39 0.08 0.00 0.47 0.00 0.00 55.06 54.22 2krx s HIS 91 Cb 0.00 -1.94 0.02 0.00 -0.13 0.00 0.00 32.58 30.53 2krx s HIS 91 CO 0.00 -0.69 0.59 -3.38 -2.47 0.00 0.00 174.74 168.79 2krx s HIS 92 N 1.22 2.42 -0.13 3.88 -3.43 -1.26 -5.05 115.29 112.94 2krx s HIS 92 Ca 0.03 -0.51 0.19 0.00 -0.80 0.00 0.00 55.06 53.97 2krx s HIS 92 Cb -0.14 -2.29 -0.27 0.00 -1.43 0.00 0.00 32.58 28.46 2krx s HIS 92 CO -0.08 -0.55 0.32 1.58 -2.00 0.00 0.00 174.74 174.00 2krx n HIS 93 N -1.89 0.14 -0.09 0.38 -0.00 -1.26 -5.11 115.22 107.38 2krx n HIS 93 Ca 0.09 0.05 0.00 0.00 0.46 0.00 0.00 57.72 58.31 2krx n HIS 93 Cb 0.60 -0.83 0.00 0.00 -0.12 0.00 0.00 29.99 29.64 2krx n HIS 93 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52