#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 0.97 -5.48 0.03 0.11 -2.07 -3.41 132.00 122.15 2krx h PRO 2 Ca 0.00 -0.17 -0.60 0.00 0.11 0.00 0.00 66.00 65.33 2krx h PRO 2 Cb 0.00 -0.16 -0.10 0.00 0.11 0.00 0.00 31.00 30.85 2krx h PRO 2 CO 0.00 0.81 -0.38 0.16 -0.21 0.00 0.00 178.00 178.38 2krx s ASP 3 N -6.16 6.39 0.18 -2.05 -4.77 -1.26 -5.01 116.67 104.00 2krx s ASP 3 Ca -0.13 0.46 -0.06 0.00 -3.30 0.00 0.00 52.55 49.52 2krx s ASP 3 Cb 0.14 -2.15 0.08 0.00 -1.09 0.00 0.00 42.92 39.90 2krx s ASP 3 CO 0.81 0.17 1.52 1.55 0.70 0.00 0.00 175.17 179.92 2krx h PRO 4 N 6.34 0.71 -2.38 2.11 0.13 -2.08 -3.32 132.00 133.52 2krx h PRO 4 Ca -0.43 -0.39 -0.58 0.00 -0.87 0.00 0.00 66.00 63.73 2krx h PRO 4 Cb 1.17 0.02 -0.12 0.00 0.13 0.00 0.00 31.00 32.21 2krx h PRO 4 CO 0.73 1.01 1.55 -0.11 -0.23 0.00 0.00 178.00 180.95 2krx n LEU 5 N -4.02 7.25 0.08 1.56 7.94 -1.26 -4.45 117.00 124.09 2krx n LEU 5 Ca -0.02 -4.32 -0.06 0.00 -1.11 0.00 0.00 56.01 50.49 2krx n LEU 5 Cb 0.55 -1.35 0.10 0.00 0.53 0.00 0.00 43.42 43.26 2krx n LEU 5 CO 0.47 1.91 0.46 -0.03 -1.11 0.00 0.00 177.39 179.08 2krx h MET 6 N 3.90 0.26 0.00 1.96 1.85 -2.00 -2.94 114.93 117.96 2krx h MET 6 Ca 0.55 -0.18 -0.07 0.00 -0.61 0.00 0.00 59.70 59.39 2krx h MET 6 Cb 0.60 0.03 -0.01 0.00 0.43 0.00 0.00 31.60 32.65 2krx h MET 6 CO 1.15 0.80 -0.33 1.88 -0.40 0.00 0.00 176.91 180.02 2krx h TYR 7 N 0.19 0.00 0.00 1.39 -1.99 -1.93 -3.46 116.97 111.16 2krx h TYR 7 Ca -0.01 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.72 2krx h TYR 7 Cb 1.14 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.87 2krx h TYR 7 CO 0.02 0.33 0.00 0.94 -0.00 0.00 0.00 178.16 179.45 2krx n GLN 8 N -3.59 0.00 -2.75 4.88 7.27 -1.11 -4.79 117.38 117.29 2krx n GLN 8 Ca -0.01 0.00 -0.43 0.00 0.07 0.00 0.00 57.00 56.64 2krx n GLN 8 Cb 0.46 0.00 -0.03 0.00 2.41 0.00 0.00 30.24 33.07 2krx n GLN 8 CO 0.00 0.00 0.00 -0.65 0.07 0.00 0.00 177.06 176.48 2krx s GLN 9 N 0.00 3.55 0.00 3.69 -0.21 -1.26 -4.67 119.66 120.76 2krx s GLN 9 Ca 0.00 0.21 0.00 0.00 0.02 0.00 0.00 55.36 55.59 2krx s GLN 9 Cb 0.00 -3.95 0.00 0.00 1.00 0.00 0.00 33.01 30.06 2krx s GLN 9 CO 0.00 -1.34 0.00 -3.47 -2.12 0.00 0.00 175.29 168.36 2krx n ASP 10 N 7.48 0.91 -4.39 5.90 -0.08 -1.26 -4.81 116.55 120.31 2krx n ASP 10 Ca 0.07 -0.89 -0.37 0.00 -1.51 0.00 0.00 54.79 52.09 2krx n ASP 10 Cb 0.49 0.00 -0.12 0.00 2.34 0.00 0.00 41.12 43.82 2krx n ASP 10 CO 0.00 0.00 0.00 0.20 0.12 0.00 0.00 177.20 177.52 2krx s ASN 11 N -0.90 5.15 -0.10 1.67 0.01 -1.26 -3.27 114.94 116.24 2krx s ASN 11 Ca 0.00 -0.51 0.03 0.00 -0.71 0.00 0.00 52.86 51.68 2krx s ASN 11 Cb 0.00 -1.91 -0.00 0.00 0.41 0.00 0.00 41.25 39.75 2krx s ASN 11 CO 0.00 -0.14 -0.22 -0.36 -1.51 0.00 0.00 177.10 174.88 2krx s PHE 12 N 1.55 2.60 -0.26 2.20 0.08 -0.17 -0.51 117.98 123.47 2krx s PHE 12 Ca 0.04 -0.93 -0.12 0.00 0.12 0.00 0.00 56.93 56.05 2krx s PHE 12 Cb -0.16 -1.72 -0.05 0.00 -0.57 0.00 0.00 43.02 40.52 2krx s PHE 12 CO 0.03 -0.35 0.23 0.08 -0.10 0.00 0.00 175.22 175.11 2krx s VAL 13 N 0.28 5.29 -0.31 -0.44 1.01 0.09 -0.48 120.40 125.84 2krx s VAL 13 Ca -0.16 0.29 -0.13 0.00 0.00 0.00 0.00 61.98 61.99 2krx s VAL 13 Cb -0.17 -3.57 -0.03 0.00 0.00 0.00 0.00 36.38 32.61 2krx s VAL 13 CO 0.08 0.26 0.24 -0.69 0.00 0.00 0.00 175.10 174.99 2krx s VAL 14 N 1.57 5.28 -0.20 2.92 1.01 0.01 -1.79 120.40 129.20 2krx s VAL 14 Ca 0.10 0.02 -0.11 0.00 0.00 0.00 0.00 61.98 61.99 2krx s VAL 14 Cb -0.15 -3.65 -0.05 0.00 0.00 0.00 0.00 36.38 32.53 2krx s VAL 14 CO 0.09 0.10 0.16 -0.76 0.00 0.00 0.00 175.10 174.68 2krx s LEU 15 N 1.79 4.21 0.15 3.92 1.43 0.26 -0.24 118.68 130.21 2krx s LEU 15 Ca 0.08 0.27 0.11 0.00 -1.03 0.00 0.00 54.13 53.55 2krx s LEU 15 Cb -0.17 -2.13 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 2krx s LEU 15 CO 0.11 0.16 -0.23 -0.70 0.23 0.00 0.00 176.35 175.92 2krx s GLU 16 N 0.40 1.54 0.23 1.70 -6.30 -1.19 -1.49 118.70 113.59 2krx s GLU 16 Ca 0.09 -1.38 -0.07 0.00 -2.50 0.00 0.00 54.97 51.12 2krx s GLU 16 Cb -0.11 -1.93 0.32 0.00 0.00 0.00 0.00 34.13 32.41 2krx s GLU 16 CO -0.01 0.44 1.79 1.15 0.02 0.00 0.00 175.26 178.65 2krx h THR 17 N 3.53 0.90 0.00 -1.70 2.02 -1.93 -2.91 112.91 112.82 2krx h THR 17 Ca -0.49 -0.23 -0.28 0.00 0.77 0.00 0.00 66.41 66.18 2krx h THR 17 Cb 1.18 0.17 -0.05 0.00 -1.74 0.00 0.00 68.15 67.71 2krx h THR 17 CO 0.44 0.12 -1.97 -0.46 0.37 0.00 0.00 175.52 174.02 2krx n ASN 18 N -4.81 0.41 -3.68 4.18 0.23 -1.26 -4.94 115.26 105.39 2krx n ASN 18 Ca 0.11 0.19 -0.11 0.00 -0.53 0.00 0.00 54.58 54.24 2krx n ASN 18 Cb 0.24 0.62 -0.09 0.00 -2.08 0.00 0.00 39.78 38.48 2krx n ASN 18 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 2krx s GLN 19 N -2.69 0.54 0.48 -3.83 -2.07 -1.10 -5.16 119.66 105.82 2krx s GLN 19 Ca -0.07 0.86 -0.20 0.00 -1.82 0.00 0.00 55.36 54.13 2krx s GLN 19 Cb 0.08 0.12 -0.09 0.00 -1.09 0.00 0.00 33.01 32.03 2krx s GLN 19 CO 0.83 -0.13 1.00 -1.25 -1.32 0.00 0.00 175.29 174.43 2krx s PRO 20 N 1.06 3.93 -0.16 9.60 0.04 -1.24 -3.19 135.00 145.03 2krx s PRO 20 Ca -0.06 1.23 0.16 0.00 0.04 0.00 0.00 61.00 62.37 2krx s PRO 20 Cb -0.06 -2.12 0.70 0.00 0.04 0.00 0.00 34.50 33.05 2krx s PRO 20 CO -0.10 -0.31 1.61 0.39 0.04 0.00 0.00 177.00 178.64 2krx n GLU 21 N -0.99 3.94 0.00 4.56 1.02 0.67 -4.86 120.64 124.99 2krx n GLU 21 Ca 0.08 -2.93 0.00 0.00 -0.02 0.00 0.00 57.16 54.29 2krx n GLU 21 Cb 0.53 -1.98 0.00 0.00 -0.02 0.00 0.00 31.44 29.98 2krx n GLU 21 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 2krx n GLN 22 N 0.60 0.00 -3.60 3.49 1.13 -1.22 -4.73 117.38 113.05 2krx n GLN 22 Ca 0.25 0.00 -0.33 0.00 -1.94 0.00 0.00 57.00 54.98 2krx n GLN 22 Cb 0.97 0.00 -0.05 0.00 0.11 0.00 0.00 30.24 31.27 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 0.00 3.53 0.15 1.08 -0.71 -1.26 -0.81 117.98 119.96 2krx s PHE 23 Ca 0.00 0.70 -0.15 0.00 -1.04 0.00 0.00 56.93 56.45 2krx s PHE 23 Cb 0.00 -2.11 0.02 0.00 -1.21 0.00 0.00 43.02 39.73 2krx s PHE 23 CO 0.00 0.47 0.40 -0.48 -1.34 0.00 0.00 175.22 174.27 2krx s LEU 24 N -2.25 0.49 0.79 -1.99 2.34 0.37 -4.93 118.68 113.50 2krx s LEU 24 Ca 0.37 -0.48 -0.10 0.00 0.06 0.00 0.00 54.13 53.97 2krx s LEU 24 Cb -0.13 1.75 0.09 0.00 -0.56 0.00 0.00 46.19 47.35 2krx s LEU 24 CO 0.21 -0.91 1.14 0.42 -1.06 0.00 0.00 176.35 176.15 2krx s THR 25 N -3.86 2.09 0.21 5.48 -4.23 -1.26 -1.00 115.64 113.07 2krx s THR 25 Ca 0.07 -0.11 -0.10 0.00 -1.18 0.00 0.00 61.69 60.37 2krx s THR 25 Cb 0.02 -2.99 0.16 0.00 1.34 0.00 0.00 72.50 71.03 2krx s THR 25 CO -0.07 0.00 1.70 0.74 -0.54 0.00 0.00 174.62 176.45 2krx h THR 26 N -0.98 0.62 -0.43 3.99 2.02 -1.82 0.94 112.91 117.25 2krx h THR 26 Ca -0.45 -0.08 -0.08 0.00 0.77 0.00 0.00 66.41 66.58 2krx h THR 26 Cb 1.31 0.38 -0.01 0.00 -1.74 0.00 0.00 68.15 68.08 2krx h THR 26 CO 0.59 0.04 -0.03 0.40 0.37 0.00 0.00 175.52 176.90 2krx h ILE 27 N 0.22 1.27 -0.52 3.11 5.03 -1.92 0.67 117.51 125.37 2krx h ILE 27 Ca 0.31 -1.09 -0.04 0.00 -0.12 0.00 0.00 64.86 63.92 2krx h ILE 27 Cb 0.46 1.10 -0.02 0.00 -3.03 0.00 0.00 36.82 35.33 2krx h ILE 27 CO -0.41 0.37 0.17 -0.33 -0.68 0.00 0.00 178.15 177.27 2krx h GLU 28 N 0.62 0.80 -0.41 2.37 5.08 -1.79 -2.23 114.58 119.02 2krx h GLU 28 Ca 0.12 -0.17 -0.09 0.00 -1.00 0.00 0.00 59.36 58.22 2krx h GLU 28 Cb 0.53 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.65 2krx h GLU 28 CO 0.03 0.73 -0.11 1.25 -1.00 0.00 0.00 179.01 179.91 2krx h LEU 29 N 0.71 0.72 0.58 1.33 5.85 -0.65 -1.51 115.31 122.33 2krx h LEU 29 Ca 0.17 -0.21 -0.02 0.00 0.84 0.00 0.00 57.88 58.66 2krx h LEU 29 Cb 0.26 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 41.09 2krx h LEU 29 CO -0.01 0.86 -0.34 0.25 -0.34 0.00 0.00 178.44 178.86 2krx h LEU 30 N 0.66 -0.85 -1.37 2.25 6.46 -0.49 0.24 115.31 122.22 2krx h LEU 30 Ca 0.11 0.05 -0.01 0.00 -0.12 0.00 0.00 57.88 57.91 2krx h LEU 30 Cb 0.57 0.24 -0.02 0.00 -0.73 0.00 0.00 40.66 40.72 2krx h LEU 30 CO 0.04 -0.54 0.26 -0.33 -0.62 0.00 0.00 178.44 177.25 2krx h GLU 31 N -0.86 0.69 0.12 1.25 4.39 -1.37 0.48 114.58 119.27 2krx h GLU 31 Ca -0.07 -0.07 -0.01 0.00 0.34 0.00 0.00 59.36 59.55 2krx h GLU 31 Cb 0.70 -0.14 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 2krx h GLU 31 CO 0.08 0.52 -0.06 -0.22 -1.16 0.00 0.00 179.01 178.18 2krx h LYS 32 N 0.70 -0.15 -0.46 2.33 3.64 -0.92 -2.39 116.57 119.31 2krx h LYS 32 Ca 0.18 0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.54 2krx h LYS 32 Cb 0.04 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.87 2krx h LYS 32 CO -0.03 0.11 0.18 -0.07 -2.27 0.00 0.00 179.45 177.37 2krx h LEU 33 N -0.41 0.59 -0.99 5.20 3.38 -0.15 -1.49 115.31 121.45 2krx h LEU 33 Ca -0.02 -0.07 0.05 0.00 0.09 0.00 0.00 57.88 57.94 2krx h LEU 33 Cb 0.33 -0.15 -0.06 0.00 0.09 0.00 0.00 40.66 40.87 2krx h LEU 33 CO 0.03 0.54 0.64 0.11 0.09 0.00 0.00 178.44 179.85 2krx h LYS 34 N 0.65 1.16 0.17 1.13 1.57 -0.75 0.41 116.57 120.92 2krx h LYS 34 Ca 0.16 -0.07 -0.01 0.00 -1.87 0.00 0.00 60.65 58.86 2krx h LYS 34 Cb 0.14 -0.26 0.00 0.00 0.08 0.00 0.00 32.23 32.18 2krx h LYS 34 CO -0.02 0.77 -0.08 0.78 -0.57 0.00 0.00 179.45 180.33 2krx h GLY 35 N 1.20 -0.24 1.04 3.86 0.00 -0.80 -1.67 103.07 106.46 2krx h GLY 35 Ca 0.41 0.09 0.06 0.00 0.00 0.00 0.00 47.33 47.89 2krx h GLY 35 CO -0.15 -0.09 0.48 0.83 0.00 0.00 0.00 176.54 177.62 2krx h GLU 36 N -0.69 0.76 -0.13 4.80 3.07 -1.11 -2.19 114.58 119.08 2krx h GLU 36 Ca -0.02 -0.05 -0.13 0.00 -0.50 0.00 0.00 59.36 58.66 2krx h GLU 36 Cb 0.49 -0.17 0.00 0.00 -0.84 0.00 0.00 28.75 28.24 2krx h GLU 36 CO 0.04 0.50 -0.42 1.25 -1.40 0.00 0.00 179.01 178.98 2krx h LEU 37 N 0.78 0.59 -0.36 1.33 5.85 -0.17 -3.09 115.31 120.23 2krx h LEU 37 Ca 0.31 -0.61 0.00 0.00 0.84 0.00 0.00 57.88 58.43 2krx h LEU 37 Cb 0.24 -0.17 0.00 0.00 0.37 0.00 0.00 40.66 41.10 2krx h LEU 37 CO -0.10 1.09 0.00 1.05 -0.34 0.00 0.00 178.44 180.14 2krx h GLU 38 N 0.12 0.00 -0.01 1.25 4.11 -1.00 -1.46 114.58 117.58 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 1.04 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.29 2krx h GLU 38 CO 0.09 0.00 -0.26 0.36 0.07 0.00 0.00 179.01 179.27 2krx n LYS 39 N -2.39 0.69 -3.65 1.06 2.85 -0.85 -4.81 118.16 111.07 2krx n LYS 39 Ca 0.04 -0.37 -0.35 0.00 -1.05 0.00 0.00 58.31 56.57 2krx n LYS 39 Cb 0.36 -1.49 -0.05 0.00 -0.65 0.00 0.00 35.03 33.19 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 -2.57 5.18 0.22 0.58 1.09 -0.55 -5.05 121.20 120.10 2krx s ILE 40 Ca 0.23 0.38 -0.32 0.00 -1.10 0.00 0.00 60.65 59.85 2krx s ILE 40 Cb 0.19 -3.61 -0.12 0.00 -1.06 0.00 0.00 42.46 37.86 2krx s ILE 40 CO 0.54 0.36 1.69 -1.20 -0.10 0.00 0.00 174.94 176.23 2krx n SER 41 N 1.13 3.91 0.02 3.58 7.64 -1.26 -4.86 113.62 123.79 2krx n SER 41 Ca -0.10 1.08 0.08 0.00 1.01 0.00 0.00 58.87 60.94 2krx n SER 41 Cb 0.53 -1.57 0.36 0.00 -1.01 0.00 0.00 64.21 62.51 2krx n SER 41 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 2krx n PHE 42 N 3.60 0.14 0.15 1.43 3.01 -1.26 -1.06 117.46 123.45 2krx n PHE 42 Ca 0.15 0.05 0.07 0.00 1.01 0.00 0.00 57.45 58.73 2krx n PHE 42 Cb 0.35 -0.58 0.05 0.00 -0.01 0.00 0.00 39.48 39.29 2krx n PHE 42 CO 0.00 0.00 0.00 0.66 1.01 0.00 0.00 176.76 178.43 2krx h SER 43 N 0.00 0.00 0.11 4.37 4.64 -2.00 -3.36 113.55 117.32 2krx h SER 43 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2krx h SER 43 Cb 0.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.38 2krx h SER 43 CO 0.00 0.26 -1.85 0.47 -0.87 0.00 0.00 176.83 174.84 2krx n ASP 44 N -3.04 0.13 -4.79 4.97 9.92 -0.23 -4.93 116.55 118.58 2krx n ASP 44 Ca 0.01 0.00 -0.32 0.00 -0.53 0.00 0.00 54.79 53.95 2krx n ASP 44 Cb 0.65 1.78 0.04 0.00 -0.64 0.00 0.00 41.12 42.95 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 -4.56 3.36 0.66 0.64 0.05 -1.04 -4.99 118.68 112.80 2krx s LEU 45 Ca -0.07 1.83 -0.17 0.00 0.05 0.00 0.00 54.13 55.78 2krx s LEU 45 Cb 0.14 -4.53 -0.04 0.00 -2.05 0.00 0.00 46.19 39.71 2krx s LEU 45 CO 0.89 -1.43 0.79 -2.65 -0.55 0.00 0.00 176.35 173.40 2krx n PRO 46 N -2.49 0.58 0.26 1.48 -0.02 -1.26 -4.84 135.00 128.72 2krx n PRO 46 Ca 0.09 0.24 0.10 0.00 -2.02 0.00 0.00 63.50 61.91 2krx n PRO 46 Cb 0.53 -2.03 0.71 0.00 -0.02 0.00 0.00 33.50 32.68 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 0.03 0.00 -0.71 2.45 5.85 -1.96 -1.07 115.31 119.89 2krx h LEU 47 Ca -0.47 0.00 0.15 0.00 0.84 0.00 0.00 57.88 58.40 2krx h LEU 47 Cb 1.36 0.00 -0.10 0.00 0.37 0.00 0.00 40.66 42.28 2krx h LEU 47 CO 0.47 0.05 0.17 -0.33 -0.34 0.00 0.00 178.44 178.46 2krx h GLU 48 N 0.00 0.27 0.00 1.25 4.39 -2.00 -1.13 114.58 117.35 2krx h GLU 48 Ca -0.00 -0.02 -0.02 0.00 0.34 0.00 0.00 59.36 59.66 2krx h GLU 48 Cb 0.10 -0.06 -0.00 0.00 -0.10 0.00 0.00 28.75 28.68 2krx h GLU 48 CO 0.01 0.18 -0.10 -0.07 -1.16 0.00 0.00 179.01 177.87 2krx h LEU 49 N 0.28 0.00 -0.49 1.33 3.38 -1.54 -2.63 115.31 115.64 2krx h LEU 49 Ca 0.40 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.33 2krx h LEU 49 Cb 0.66 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.40 2krx h LEU 49 CO -0.48 0.10 -0.19 1.56 0.09 0.00 0.00 178.44 179.51 2krx h GLN 50 N 0.00 0.00 0.11 1.13 4.20 -1.12 -3.07 115.11 116.36 2krx h GLN 50 Ca -0.00 0.00 -0.29 0.00 0.06 0.00 0.00 58.65 58.42 2krx h GLN 50 Cb 1.05 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.83 2krx h GLN 50 CO 0.01 0.19 -1.39 0.87 -0.67 0.00 0.00 178.83 177.84 2krx h LYS 51 N 0.00 0.22 -6.12 1.46 1.79 -1.03 -3.44 116.57 109.46 2krx h LYS 51 Ca -0.00 -0.38 -0.57 0.00 -2.18 0.00 0.00 60.65 57.51 2krx h LYS 51 Cb 0.97 0.14 -0.05 0.00 -1.58 0.00 0.00 32.23 31.71 2krx h LYS 51 CO 0.02 1.11 0.85 -0.51 -1.08 0.00 0.00 179.45 179.84 2krx s LEU 52 N -6.97 4.12 0.25 2.94 1.43 -1.02 -4.92 118.68 114.50 2krx s LEU 52 Ca -0.06 1.48 0.10 0.00 -1.03 0.00 0.00 54.13 54.62 2krx s LEU 52 Cb 0.07 -3.54 0.26 0.00 0.03 0.00 0.00 46.19 43.02 2krx s LEU 52 CO 0.86 -0.72 1.56 -2.24 0.23 0.00 0.00 176.35 176.04 2krx h ASP 53 N 7.81 0.00 -3.14 2.29 3.04 -1.85 -3.44 116.42 121.13 2krx h ASP 53 Ca -0.22 -0.00 -0.61 0.00 -3.24 0.00 0.00 57.03 52.96 2krx h ASP 53 Cb 1.08 -0.00 -0.10 0.00 -1.04 0.00 0.00 39.33 39.27 2krx h ASP 53 CO 0.98 0.68 -0.42 -0.44 -2.04 0.00 0.00 179.24 178.00 2krx s SER 54 N -6.83 6.35 0.19 4.15 0.01 -1.26 -5.00 113.70 111.31 2krx s SER 54 Ca -0.01 0.40 -0.12 0.00 1.31 0.00 0.00 55.95 57.53 2krx s SER 54 Cb 0.12 -2.12 0.14 0.00 0.21 0.00 0.00 66.02 64.36 2krx s SER 54 CO 0.77 0.21 1.82 0.25 0.41 0.00 0.00 173.24 176.70 2krx h LEU 55 N 6.23 0.53 -0.72 2.44 5.85 -1.96 -0.62 115.31 127.05 2krx h LEU 55 Ca -0.44 0.01 0.11 0.00 0.84 0.00 0.00 57.88 58.40 2krx h LEU 55 Cb 1.17 -0.10 -0.08 0.00 0.37 0.00 0.00 40.66 42.02 2krx h LEU 55 CO 0.72 0.37 0.33 -0.65 -0.34 0.00 0.00 178.44 178.86 2krx h PRO 56 N 0.65 0.52 -0.67 5.25 0.11 -1.96 -0.88 132.00 135.01 2krx h PRO 56 Ca 0.23 -0.03 -0.08 0.00 0.11 0.00 0.00 66.00 66.24 2krx h PRO 56 Cb 0.05 -0.12 -0.03 0.00 0.11 0.00 0.00 31.00 31.02 2krx h PRO 56 CO -0.11 0.34 0.12 0.00 -0.21 0.00 0.00 178.00 178.14 2krx h ALA 57 N 1.47 0.94 0.40 -0.75 0.00 -1.81 0.56 119.26 120.08 2krx h ALA 57 Ca 0.37 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 2krx h ALA 57 Cb 0.47 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 2krx h ALA 57 CO -0.32 0.66 -0.31 1.96 0.00 0.00 0.00 179.25 181.24 2krx h GLN 58 N 1.03 -0.68 -0.50 0.00 4.20 -0.41 -0.88 115.11 117.88 2krx h GLN 58 Ca 0.21 0.05 -0.02 0.00 0.06 0.00 0.00 58.65 58.94 2krx h GLN 58 Cb 0.42 0.15 -0.02 0.00 0.30 0.00 0.00 27.48 28.33 2krx h GLN 58 CO 0.01 -0.45 0.21 0.00 -0.67 0.00 0.00 178.83 177.93 2krx h ALA 59 N -0.21 1.44 -0.77 3.87 0.00 -1.04 -1.72 119.26 120.83 2krx h ALA 59 Ca -0.04 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 2krx h ALA 59 Cb 0.61 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 18.15 2krx h ALA 59 CO -0.00 0.44 0.40 0.37 0.00 0.00 0.00 179.25 180.46 2krx h GLN 60 N 0.71 1.08 0.00 0.00 5.75 -0.64 -2.09 115.11 119.93 2krx h GLN 60 Ca 0.17 -0.14 -0.03 0.00 -0.15 0.00 0.00 58.65 58.51 2krx h GLN 60 Cb 0.12 -0.21 -0.00 0.00 1.07 0.00 0.00 27.48 28.46 2krx h GLN 60 CO -0.02 0.82 -0.13 1.25 -2.65 0.00 0.00 178.83 178.09 2krx h HIS 61 N 1.07 0.00 0.23 3.99 2.76 -0.29 0.41 115.15 123.31 2krx h HIS 61 Ca 0.27 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.43 2krx h HIS 61 Cb 0.06 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.02 2krx h HIS 61 CO 0.00 0.13 -0.11 -0.07 -1.30 0.00 0.00 177.93 176.59 2krx h LEU 62 N 0.00 -0.26 -1.91 0.26 3.38 -0.80 -1.53 115.31 114.44 2krx h LEU 62 Ca -0.00 -0.19 -0.02 0.00 0.09 0.00 0.00 57.88 57.76 2krx h LEU 62 Cb 0.61 0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.43 2krx h LEU 62 CO 0.02 0.06 -0.08 0.40 0.09 0.00 0.00 178.44 178.92 2krx h ILE 63 N -0.59 0.95 0.63 1.22 2.04 -0.90 -2.15 117.51 118.71 2krx h ILE 63 Ca -0.03 -0.29 -0.03 0.00 1.00 0.00 0.00 64.86 65.51 2krx h ILE 63 Cb 0.43 1.16 0.01 0.00 -0.74 0.00 0.00 36.82 37.68 2krx h ILE 63 CO 0.05 0.08 -0.30 -0.78 0.00 0.00 0.00 178.15 177.20 2krx h ASP 64 N 0.00 -0.71 0.00 1.72 3.58 0.04 -3.44 116.42 117.61 2krx h ASP 64 Ca -0.00 -0.02 -0.02 0.00 0.42 0.00 0.00 57.03 57.41 2krx h ASP 64 Cb 0.15 0.18 -0.02 0.00 1.72 0.00 0.00 39.33 41.37 2krx h ASP 64 CO 0.01 -0.37 -0.04 1.07 -2.88 0.00 0.00 179.24 177.04 2krx n THR 65 N -5.37 0.00 -3.87 2.25 5.66 -0.60 -5.06 114.28 107.29 2krx n THR 65 Ca -0.12 0.00 -0.20 0.00 -3.05 0.00 0.00 64.05 60.68 2krx n THR 65 Cb 0.36 0.06 -0.17 0.00 -1.55 0.00 0.00 70.33 69.03 2krx n THR 65 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 2krx s SER 66 N -0.12 1.09 -0.27 1.09 0.01 -0.81 -5.02 113.70 109.67 2krx s SER 66 Ca 0.00 -0.06 -0.01 0.00 1.31 0.00 0.00 55.95 57.19 2krx s SER 66 Cb 0.00 -0.34 0.08 0.00 0.21 0.00 0.00 66.02 65.97 2krx s SER 66 CO 0.00 -0.15 0.07 0.00 0.41 0.00 0.00 173.24 173.57 2krx s GLU 68 N 1.69 0.24 -0.23 0.00 2.12 -1.26 -5.08 118.70 116.17 2krx s GLU 68 Ca 0.05 0.55 -0.03 0.00 0.36 0.00 0.00 54.97 55.90 2krx s GLU 68 Cb -0.17 0.29 0.12 0.00 0.26 0.00 0.00 34.13 34.63 2krx s GLU 68 CO -0.19 -0.07 0.36 -1.17 -0.54 0.00 0.00 175.26 173.64 2krx s LEU 69 N 2.15 -0.55 -0.48 2.70 2.96 -1.26 -4.98 118.68 119.22 2krx s LEU 69 Ca -0.03 0.26 -0.20 0.00 -0.22 0.00 0.00 54.13 53.94 2krx s LEU 69 Cb -0.04 1.02 0.04 0.00 0.50 0.00 0.00 46.19 47.71 2krx s LEU 69 CO -0.16 -0.29 0.63 -0.62 -1.32 0.00 0.00 176.35 174.58 2krx s ASP 70 N 2.52 6.25 -0.18 3.68 -1.08 -1.26 -1.84 116.67 124.76 2krx s ASP 70 Ca 0.10 -0.70 0.15 0.00 -0.52 0.00 0.00 52.55 51.57 2krx s ASP 70 Cb -0.15 -2.30 0.75 0.00 -1.46 0.00 0.00 42.92 39.76 2krx s ASP 70 CO -0.15 -0.86 1.65 1.33 0.52 0.00 0.00 175.17 177.67 2krx n VAL 71 N 5.70 2.27 -0.37 1.11 0.24 -1.22 -4.98 118.33 121.08 2krx n VAL 71 Ca -0.05 -1.24 0.05 0.00 -2.04 0.00 0.00 64.34 61.06 2krx n VAL 71 Cb 0.46 -0.14 -0.02 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 0.80 -1.98 2.38 7.63 0.00 -1.25 -4.90 105.19 107.87 2krx n GLY 72 Ca 0.26 -1.41 -0.14 0.00 0.00 0.00 0.00 46.02 44.73 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 -2.43 -0.24 -0.99 4.61 0.00 -1.26 -2.60 120.51 117.61 2krx n ALA 73 Ca -0.01 0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.64 2krx n ALA 73 Cb 0.17 -1.54 0.00 0.00 0.00 0.00 0.00 19.45 18.08 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 -1.25 0.95 3.79 0.00 0.00 -1.26 -5.01 105.19 102.42 2krx n GLY 74 Ca -0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.56 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 -0.01 3.03 0.10 1.61 -2.85 -1.07 -4.98 119.74 115.56 2krx s LYS 75 Ca 0.00 -0.56 0.09 0.00 -1.00 0.00 0.00 55.97 54.49 2krx s LYS 75 Cb 0.00 -2.82 -0.03 0.00 -2.06 0.00 0.00 37.83 32.91 2krx s LYS 75 CO 0.00 0.61 -0.22 0.71 0.10 0.00 0.00 175.35 176.55 2krx s TYR 76 N -1.30 1.89 -0.33 1.78 2.02 -1.26 -3.43 117.35 116.71 2krx s TYR 76 Ca 0.27 -0.40 -0.12 0.00 -0.37 0.00 0.00 57.07 56.44 2krx s TYR 76 Cb -0.12 -1.05 -0.01 0.00 -0.40 0.00 0.00 41.96 40.37 2krx s TYR 76 CO 0.19 0.21 0.21 -1.17 -1.57 0.00 0.00 175.55 173.41 2krx s LEU 77 N -1.79 4.39 -0.08 -1.29 2.96 -0.76 -3.73 118.68 118.38 2krx s LEU 77 Ca 0.08 -0.46 0.05 0.00 -0.22 0.00 0.00 54.13 53.58 2krx s LEU 77 Cb -0.10 -2.09 -0.00 0.00 0.50 0.00 0.00 46.19 44.49 2krx s LEU 77 CO 0.04 -0.22 -0.23 -1.58 -1.32 0.00 0.00 176.35 173.04 2krx s GLN 78 N 1.69 2.67 0.03 1.98 0.74 -0.55 -4.06 119.66 122.15 2krx s GLN 78 Ca 0.06 -0.83 0.06 0.00 0.05 0.00 0.00 55.36 54.70 2krx s GLN 78 Cb -0.17 -2.12 -0.02 0.00 1.10 0.00 0.00 33.01 31.79 2krx s GLN 78 CO 0.09 0.24 -0.18 1.67 -0.55 0.00 0.00 175.29 176.56 2krx s TRP 79 N 0.17 1.62 0.04 1.67 -2.14 -1.26 0.91 118.94 119.95 2krx s TRP 79 Ca -0.12 -0.35 -0.01 0.00 2.66 0.00 0.00 56.10 58.27 2krx s TRP 79 Cb -0.16 -0.98 -0.03 0.00 -3.10 0.00 0.00 33.47 29.21 2krx s TRP 79 CO 0.06 0.06 -0.01 1.52 -2.66 0.00 0.00 176.95 175.92 2krx s TYR 80 N -0.74 0.36 -0.07 1.66 1.13 -0.74 -4.97 117.35 113.98 2krx s TYR 80 Ca 0.06 -0.76 -0.20 0.00 -1.41 0.00 0.00 57.07 54.76 2krx s TYR 80 Cb -0.08 -0.27 -0.04 0.00 -1.10 0.00 0.00 41.96 40.47 2krx s TYR 80 CO 0.01 -0.30 0.57 0.00 -2.51 0.00 0.00 175.55 173.32 2krx s ALA 81 N -2.70 3.45 -0.31 9.51 0.00 -1.26 -0.73 121.76 129.72 2krx s ALA 81 Ca -0.04 -0.04 0.03 0.00 0.00 0.00 0.00 51.96 51.90 2krx s ALA 81 Cb -0.01 -2.75 0.09 0.00 0.00 0.00 0.00 23.12 20.45 2krx s ALA 81 CO -0.05 0.03 0.02 0.14 0.00 0.00 0.00 175.76 175.90 2krx s VAL 82 N 0.40 1.99 -0.11 0.00 -7.23 0.33 -4.95 120.40 110.83 2krx s VAL 82 Ca 0.30 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.49 2krx s VAL 82 Cb -0.17 -2.40 0.02 0.00 0.56 0.00 0.00 36.38 34.40 2krx s VAL 82 CO 0.14 -0.48 -0.13 0.00 -0.31 0.00 0.00 175.10 174.33 2krx s ARG 83 N 1.08 1.98 0.02 4.82 1.70 -1.26 -4.25 118.95 123.04 2krx s ARG 83 Ca 0.06 -0.46 0.04 0.00 -0.47 0.00 0.00 55.73 54.90 2krx s ARG 83 Cb -0.19 -1.77 -0.03 0.00 -0.57 0.00 0.00 34.95 32.38 2krx s ARG 83 CO -0.10 -0.13 -0.08 -0.48 -1.08 0.00 0.00 175.30 173.43 2krx s LEU 84 N 1.20 3.09 0.00 -1.89 2.34 -1.26 -4.99 118.68 117.17 2krx s LEU 84 Ca -0.03 -0.21 0.08 0.00 0.06 0.00 0.00 54.13 54.03 2krx s LEU 84 Cb -0.14 -1.79 0.02 0.00 -0.56 0.00 0.00 46.19 43.72 2krx s LEU 84 CO -0.04 0.27 0.61 -1.84 -1.06 0.00 0.00 176.35 174.29 2krx n GLU 85 N 1.45 1.50 -3.17 1.48 0.28 -1.26 -4.83 120.64 116.10 2krx n GLU 85 Ca -0.15 -0.68 -0.46 0.00 -0.16 0.00 0.00 57.16 55.71 2krx n GLU 85 Cb 0.52 -1.06 -0.02 0.00 1.43 0.00 0.00 31.44 32.32 2krx n GLU 85 CO 0.00 0.00 0.00 0.15 -0.16 0.00 0.00 177.13 177.12 2krx s LYS 86 N -0.97 3.60 0.73 3.44 1.02 -1.26 -5.04 119.74 121.25 2krx s LYS 86 Ca 0.07 -2.18 -0.13 0.00 0.02 0.00 0.00 55.97 53.75 2krx s LYS 86 Cb 0.06 -4.62 0.04 0.00 -0.52 0.00 0.00 37.83 32.79 2krx s LYS 86 CO 0.16 -1.48 1.13 -0.48 -0.92 0.00 0.00 175.35 173.75 2krx s LEU 87 N 1.18 3.22 -0.84 3.17 2.34 -1.26 -4.95 118.68 121.54 2krx s LEU 87 Ca 0.24 2.05 -0.18 0.00 0.06 0.00 0.00 54.13 56.30 2krx s LEU 87 Cb -0.08 -4.55 0.14 0.00 -0.56 0.00 0.00 46.19 41.14 2krx s LEU 87 CO -0.09 -2.04 0.99 -0.70 -1.06 0.00 0.00 176.35 173.45 2krx s GLU 88 N -4.32 3.49 -0.13 1.48 2.12 -1.26 -4.65 118.70 115.44 2krx s GLU 88 Ca 0.67 -1.77 0.02 0.00 0.36 0.00 0.00 54.97 54.25 2krx s GLU 88 Cb -0.22 -4.68 -0.09 0.00 0.26 0.00 0.00 34.13 29.40 2krx s GLU 88 CO 0.48 -1.65 -0.10 1.58 -0.54 0.00 0.00 175.26 175.02 2krx n HIS 89 N 6.11 0.00 -3.56 5.30 -0.00 -1.26 -4.89 115.22 116.92 2krx n HIS 89 Ca 0.15 0.00 -0.29 0.00 0.46 0.00 0.00 57.72 58.04 2krx n HIS 89 Cb 0.48 -0.51 -0.15 0.00 -0.12 0.00 0.00 29.99 29.69 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 -2.26 0.61 -0.30 1.57 5.65 -1.26 -5.11 115.29 114.19 2krx s HIS 90 Ca -0.16 -1.14 0.03 0.00 0.25 0.00 0.00 55.06 54.03 2krx s HIS 90 Cb 0.04 -1.04 0.08 0.00 -1.18 0.00 0.00 32.58 30.48 2krx s HIS 90 CO 0.32 -0.84 -0.02 -1.58 -0.65 0.00 0.00 174.74 171.97 2krx s HIS 91 N 1.84 3.47 0.07 3.88 5.04 -1.26 -4.98 115.29 123.36 2krx s HIS 91 Ca 0.11 -2.54 0.15 0.00 -1.54 0.00 0.00 55.06 51.24 2krx s HIS 91 Cb -0.17 -2.38 0.31 0.00 0.04 0.00 0.00 32.58 30.37 2krx s HIS 91 CO -0.29 -0.90 1.56 1.25 -2.34 0.00 0.00 174.74 174.01 2krx h HIS 92 N 7.75 0.00 -4.14 3.88 2.76 -2.03 -3.45 115.15 119.92 2krx h HIS 92 Ca -0.13 0.00 -0.22 0.00 -2.20 0.00 0.00 60.37 57.81 2krx h HIS 92 Cb 1.04 0.00 -0.15 0.00 1.55 0.00 0.00 27.41 29.85 2krx h HIS 92 CO 0.57 0.55 -0.66 -3.38 -1.30 0.00 0.00 177.93 173.71 2krx s HIS 93 N -3.26 0.98 -2.58 5.26 0.00 -1.26 -5.32 115.29 109.11 2krx s HIS 93 Ca 0.01 -1.13 0.27 0.00 -3.00 0.00 0.00 55.06 51.21 2krx s HIS 93 Cb 0.10 -0.56 0.91 0.00 -4.00 0.00 0.00 32.58 29.03 2krx s HIS 93 CO 0.74 -0.38 1.67 0.72 -1.00 0.00 0.00 174.74 176.48