#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjs s PRO 2 N 0.00 4.38 -0.00 0.03 0.04 -1.26 -4.98 135.00 133.21 2kjs s PRO 2 Ca 0.00 2.09 -0.00 0.00 0.04 0.00 0.00 61.00 63.13 2kjs s PRO 2 Cb 0.00 -3.17 -0.00 0.00 0.04 0.00 0.00 34.50 31.37 2kjs s PRO 2 CO 0.00 -0.25 -0.00 0.25 0.04 0.00 0.00 177.00 177.04 2kjs n THR 3 N 2.32 0.01 0.00 1.26 -2.24 -1.26 -4.58 114.28 109.79 2kjs n THR 3 Ca 0.05 0.45 -0.01 0.00 -2.27 0.00 0.00 64.05 62.28 2kjs n THR 3 Cb 0.42 -1.46 -0.11 0.00 -2.10 0.00 0.00 70.33 67.09 2kjs n THR 3 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 2kjs n LEU 4 N -2.51 0.62 -0.22 3.22 4.77 -1.26 -3.90 117.00 117.71 2kjs n LEU 4 Ca -0.00 0.27 -0.03 0.00 -0.03 0.00 0.00 56.01 56.22 2kjs n LEU 4 Cb 0.00 0.14 0.15 0.00 -2.33 0.00 0.00 43.42 41.38 2kjs n LEU 4 CO 0.00 0.19 1.08 -0.78 -1.33 0.00 0.00 177.39 176.55 2kjs h ASP 5 N 0.00 0.94 1.26 -1.43 1.82 -1.98 -0.90 116.42 116.12 2kjs h ASP 5 Ca -0.21 -0.12 0.00 0.00 -0.39 0.00 0.00 57.03 56.31 2kjs h ASP 5 Cb 1.64 -0.24 0.00 0.00 0.68 0.00 0.00 39.33 41.41 2kjs h ASP 5 CO 0.04 0.82 -0.02 0.00 -1.61 0.00 0.00 179.24 178.47 2kjs n ALA 6 N -2.44 2.33 1.03 -0.78 0.00 -1.26 -2.98 120.51 116.42 2kjs n ALA 6 Ca 0.06 -0.06 0.12 0.00 0.00 0.00 0.00 53.44 53.56 2kjs n ALA 6 Cb 0.16 -1.46 0.10 0.00 0.00 0.00 0.00 19.45 18.25 2kjs n ALA 6 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 2kjs n LEU 7 N -1.93 2.64 0.06 0.00 4.77 -0.58 -4.33 117.00 117.63 2kjs n LEU 7 Ca 0.06 -0.90 -0.21 0.00 -0.03 0.00 0.00 56.01 54.93 2kjs n LEU 7 Cb 0.39 -0.00 -0.11 0.00 -2.33 0.00 0.00 43.42 41.37 2kjs n LEU 7 CO 0.29 0.45 0.04 0.74 -1.33 0.00 0.00 177.39 177.58 2kjs h THR 8 N 3.96 1.28 0.04 -5.08 2.02 -1.10 -2.77 112.91 111.26 2kjs h THR 8 Ca 0.00 -2.30 -0.00 0.00 0.77 0.00 0.00 66.41 64.87 2kjs h THR 8 Cb 0.90 2.49 0.00 0.00 -1.74 0.00 0.00 68.15 69.80 2kjs h THR 8 CO 0.00 0.71 -0.02 -0.65 0.37 0.00 0.00 175.52 175.93 2kjs h PRO 9 N 0.34 -0.05 -0.22 6.66 0.11 -1.75 0.48 132.00 137.57 2kjs h PRO 9 Ca -0.15 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.95 2kjs h PRO 9 Cb 1.75 0.01 -0.01 0.00 0.11 0.00 0.00 31.00 32.87 2kjs h PRO 9 CO 0.21 0.02 0.06 0.82 -0.21 0.00 0.00 178.00 178.91 2kjs h ILE 10 N -0.11 1.20 -0.43 4.15 2.04 -1.80 0.80 117.51 123.35 2kjs h ILE 10 Ca -0.01 -0.62 -0.05 0.00 1.00 0.00 0.00 64.86 65.18 2kjs h ILE 10 Cb 0.09 1.20 -0.02 0.00 -0.74 0.00 0.00 36.82 37.36 2kjs h ILE 10 CO 0.01 0.20 0.07 -0.26 0.00 0.00 0.00 178.15 178.17 2kjs h PHE 11 N 0.18 0.76 -0.50 1.37 -1.00 -1.43 0.14 116.94 116.45 2kjs h PHE 11 Ca 0.07 -0.11 -0.03 0.00 2.81 0.00 0.00 57.97 60.72 2kjs h PHE 11 Cb 0.24 -0.21 -0.02 0.00 3.61 0.00 0.00 35.95 39.57 2kjs h PHE 11 CO 0.00 0.73 0.20 -0.09 -1.61 0.00 0.00 178.31 177.55 2kjs h ARG 12 N 0.58 0.75 -0.35 1.51 2.43 0.07 -0.08 114.38 119.29 2kjs h ARG 12 Ca 0.13 -0.13 -0.12 0.00 -0.81 0.00 0.00 59.98 59.04 2kjs h ARG 12 Cb 0.38 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.80 2kjs h ARG 12 CO 0.01 0.66 -0.27 0.37 -1.51 0.00 0.00 179.97 179.23 2kjs h GLN 13 N 0.67 0.80 -0.36 0.20 4.15 -0.71 1.43 115.11 121.29 2kjs h GLN 13 Ca 0.17 -0.39 -0.02 0.00 0.77 0.00 0.00 58.65 59.18 2kjs h GLN 13 Cb 0.19 -0.00 -0.02 0.00 0.21 0.00 0.00 27.48 27.86 2kjs h GLN 13 CO -0.01 1.02 0.16 0.28 -1.93 0.00 0.00 178.83 178.35 2kjs h VAL 14 N 0.59 1.18 -0.01 2.39 2.07 -0.57 -2.62 116.25 119.27 2kjs h VAL 14 Ca 0.07 -0.53 0.00 0.00 0.82 0.00 0.00 66.70 67.05 2kjs h VAL 14 Cb 0.84 0.86 0.00 0.00 -1.52 0.00 0.00 31.29 31.47 2kjs h VAL 14 CO 0.07 0.19 -0.17 0.49 0.02 0.00 0.00 177.57 178.18 2kjs n PHE 15 N -4.70 0.00 -1.23 1.57 3.72 -0.06 -4.90 117.46 111.86 2kjs n PHE 15 Ca -0.01 0.00 -0.03 0.00 -0.05 0.00 0.00 57.45 57.36 2kjs n PHE 15 Cb 0.13 -0.05 -0.01 0.00 -0.94 0.00 0.00 39.48 38.61 2kjs n PHE 15 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 2kjs n ASP 16 N -0.04 -0.90 -4.78 4.37 2.03 0.49 -4.84 116.55 112.89 2kjs n ASP 16 Ca 0.14 0.11 -0.37 0.00 0.52 0.00 0.00 54.79 55.19 2kjs n ASP 16 Cb 0.40 -1.18 -0.04 0.00 -0.72 0.00 0.00 41.12 39.57 2kjs n ASP 16 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 2kjs s ASP 17 N -1.33 6.93 0.20 1.67 1.01 -1.08 -4.95 116.67 119.12 2kjs s ASP 17 Ca 0.00 2.04 -0.09 0.00 0.71 0.00 0.00 52.55 55.21 2kjs s ASP 17 Cb 0.00 -2.59 0.14 0.00 1.01 0.00 0.00 42.92 41.48 2kjs s ASP 17 CO 0.00 -0.37 1.77 -0.78 0.21 0.00 0.00 175.17 176.01 2kjs h ASP 18 N 2.82 1.02 -1.10 0.27 3.58 -1.90 -3.40 116.42 117.71 2kjs h ASP 18 Ca -0.48 -0.16 -0.17 0.00 0.42 0.00 0.00 57.03 56.64 2kjs h ASP 18 Cb 1.21 -0.26 -0.18 0.00 1.72 0.00 0.00 39.33 41.82 2kjs h ASP 18 CO 0.63 0.90 -0.52 -0.44 -2.88 0.00 0.00 179.24 176.94 2kjs s SER 19 N -6.25 -1.24 0.37 2.28 0.01 -1.26 -4.99 113.70 102.61 2kjs s SER 19 Ca -0.13 -1.66 0.13 0.00 1.31 0.00 0.00 55.95 55.61 2kjs s SER 19 Cb 0.15 1.75 0.72 0.00 0.21 0.00 0.00 66.02 68.84 2kjs s SER 19 CO 0.82 -0.08 1.81 -0.29 0.41 0.00 0.00 173.24 175.92 2kjs h ILE 20 N 4.98 1.24 -4.34 1.44 2.10 -1.97 -3.49 117.51 117.47 2kjs h ILE 20 Ca 0.07 -1.33 0.00 0.00 1.08 0.00 0.00 64.86 64.68 2kjs h ILE 20 Cb 1.11 1.72 0.00 0.00 -1.09 0.00 0.00 36.82 38.56 2kjs h ILE 20 CO 0.05 0.37 -0.81 0.52 -1.08 0.00 0.00 178.15 177.20 2kjs n VAL 21 N -4.03-11.44 -4.21 2.19 0.31 -1.26 -4.97 118.33 94.92 2kjs n VAL 21 Ca -0.02 2.85 -0.35 0.00 -0.01 0.00 0.00 64.34 66.81 2kjs n VAL 21 Cb 0.42 -4.94 -0.10 0.00 -0.91 0.00 0.00 33.84 28.32 2kjs n VAL 21 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 2kjs s LEU 22 N -0.46 3.67 0.10 7.52 1.43 -1.26 -5.11 118.68 124.57 2kjs s LEU 22 Ca 0.00 0.10 0.03 0.00 -1.03 0.00 0.00 54.13 53.23 2kjs s LEU 22 Cb 0.00 -1.88 -0.04 0.00 0.03 0.00 0.00 46.19 44.30 2kjs s LEU 22 CO 0.00 0.27 -0.08 0.42 0.23 0.00 0.00 176.35 177.20 2kjs s THR 23 N -0.25 0.78 0.24 5.49 -4.23 -1.26 -5.05 115.64 111.37 2kjs s THR 23 Ca 0.07 -1.78 -0.04 0.00 -1.18 0.00 0.00 61.69 58.76 2kjs s THR 23 Cb -0.12 -1.49 0.14 0.00 1.34 0.00 0.00 72.50 72.37 2kjs s THR 23 CO 0.02 -0.73 1.78 0.03 -0.54 0.00 0.00 174.62 175.18 2kjs h ARG 24 N 3.27 0.97 0.00 3.99 3.08 -1.99 -1.72 114.38 121.98 2kjs h ARG 24 Ca -0.36 -0.21 0.00 0.00 0.07 0.00 0.00 59.98 59.48 2kjs h ARG 24 Cb 1.18 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 31.09 2kjs h ARG 24 CO 0.59 0.86 0.04 0.93 -1.07 0.00 0.00 179.97 181.32 2kjs h GLU 25 N 0.93 0.00 -6.74 0.04 5.08 -2.02 -3.40 114.58 108.46 2kjs h GLU 25 Ca 0.20 0.00 -0.53 0.00 -1.00 0.00 0.00 59.36 58.03 2kjs h GLU 25 Cb 0.32 0.00 0.07 0.00 0.50 0.00 0.00 28.75 29.64 2kjs h GLU 25 CO -0.00 0.00 0.86 0.99 -1.00 0.00 0.00 179.01 179.85 2kjs s THR 26 N -4.00 2.33 -0.34 1.13 2.01 -0.65 -4.93 115.64 111.19 2kjs s THR 26 Ca -0.04 0.27 0.16 0.00 0.31 0.00 0.00 61.69 62.38 2kjs s THR 26 Cb 0.11 -3.17 0.44 0.00 0.01 0.00 0.00 72.50 69.89 2kjs s THR 26 CO 0.34 0.04 1.08 -0.24 -0.69 0.00 0.00 174.62 175.15 2kjs n SER 27 N 2.64 0.47 -3.43 3.53 2.88 -1.26 -3.47 113.62 114.98 2kjs n SER 27 Ca 0.09 -2.62 -0.32 0.00 -1.33 0.00 0.00 58.87 54.69 2kjs n SER 27 Cb 0.38 -0.08 0.03 0.00 -0.75 0.00 0.00 64.21 63.79 2kjs n SER 27 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kjs n ALA 28 N -0.24 -2.46 0.00 -1.46 0.00 -1.26 -4.84 120.51 110.25 2kjs n ALA 28 Ca 0.05 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.89 2kjs n ALA 28 Cb 0.83 -2.31 0.00 0.00 0.00 0.00 0.00 19.45 17.96 2kjs n ALA 28 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 2kjs n ASN 29 N -0.49 0.00 -0.02 0.00 6.94 -1.26 -4.92 115.26 115.51 2kjs n ASN 29 Ca -0.08 0.00 0.15 0.00 -0.02 0.00 0.00 54.58 54.63 2kjs n ASN 29 Cb 0.65 0.00 0.70 0.00 -2.36 0.00 0.00 39.78 38.77 2kjs n ASN 29 CO 0.00 0.00 0.00 -0.90 -1.03 0.00 0.00 177.26 175.33 2kjs n ASP 30 N -0.40 0.09 -4.34 0.53 5.75 -1.26 -4.69 116.55 112.23 2kjs n ASP 30 Ca 0.00 -0.11 -0.35 0.00 -0.01 0.00 0.00 54.79 54.31 2kjs n ASP 30 Cb 0.00 -0.27 -0.14 0.00 -1.03 0.00 0.00 41.12 39.69 2kjs n ASP 30 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 2kjs s ILE 31 N -2.64 3.63 0.18 2.12 1.01 -1.26 -4.98 121.20 119.26 2kjs s ILE 31 Ca 0.26 -0.43 -0.04 0.00 0.00 0.00 0.00 60.65 60.44 2kjs s ILE 31 Cb 0.20 -2.68 -0.07 0.00 0.01 0.00 0.00 42.46 39.92 2kjs s ILE 31 CO 0.48 0.38 1.47 -2.24 0.00 0.00 0.00 174.94 175.03 2kjs h ASP 32 N 8.15 0.62 0.00 3.58 2.03 -2.02 -3.08 116.42 125.70 2kjs h ASP 32 Ca -0.40 -0.35 0.00 0.00 -0.73 0.00 0.00 57.03 55.54 2kjs h ASP 32 Cb 1.16 -0.18 0.00 0.00 -0.83 0.00 0.00 39.33 39.48 2kjs h ASP 32 CO 0.60 1.08 0.00 0.00 -1.03 0.00 0.00 179.24 179.89 2kjs n ALA 33 N -2.53 3.14 -2.94 4.15 0.00 -1.26 -4.67 120.51 116.41 2kjs n ALA 33 Ca -0.04 0.00 -0.44 0.00 0.00 0.00 0.00 53.44 52.96 2kjs n ALA 33 Cb 0.64 -1.05 0.00 0.00 0.00 0.00 0.00 19.45 19.04 2kjs n ALA 33 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 2kjs n TRP 34 N 1.08 4.82 -3.16 0.00 -0.00 -1.17 -5.00 117.44 114.01 2kjs n TRP 34 Ca 0.00 -3.36 -0.37 0.00 -0.00 0.00 0.00 57.50 53.77 2kjs n TRP 34 Cb 0.45 -2.12 -0.06 0.00 -0.00 0.00 0.00 31.31 29.59 2kjs n TRP 34 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 177.69 177.18 2kjs s ASP 35 N 2.48 7.07 0.20 5.87 1.01 -1.26 -4.98 116.67 127.05 2kjs s ASP 35 Ca 0.41 1.36 -0.10 0.00 0.71 0.00 0.00 52.55 54.94 2kjs s ASP 35 Cb -0.02 -2.40 0.13 0.00 1.01 0.00 0.00 42.92 41.64 2kjs s ASP 35 CO -0.00 0.13 1.79 -1.28 0.21 0.00 0.00 175.17 176.01 2kjs h SER 36 N 3.83 0.94 -0.75 0.27 0.87 -2.00 -2.12 113.55 114.60 2kjs h SER 36 Ca -0.48 -0.13 -0.03 0.00 -1.23 0.00 0.00 61.79 59.91 2kjs h SER 36 Cb 1.20 -0.24 -0.03 0.00 -0.44 0.00 0.00 62.40 62.88 2kjs h SER 36 CO 0.65 0.81 0.34 -0.07 -0.53 0.00 0.00 176.83 178.03 2kjs h LEU 37 N 1.01 0.99 -0.71 2.23 3.38 -2.01 -2.59 115.31 117.61 2kjs h LEU 37 Ca 0.25 -0.15 -0.02 0.00 0.09 0.00 0.00 57.88 58.05 2kjs h LEU 37 Cb 0.12 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 2kjs h LEU 37 CO -0.03 0.86 0.38 -1.28 0.09 0.00 0.00 178.44 178.46 2kjs h SER 38 N 1.06 0.90 -0.89 -0.43 0.87 -1.88 -2.39 113.55 110.79 2kjs h SER 38 Ca 0.25 -0.11 0.07 0.00 -1.23 0.00 0.00 61.79 60.78 2kjs h SER 38 Cb 0.15 -0.23 -0.06 0.00 -0.44 0.00 0.00 62.40 61.82 2kjs h SER 38 CO -0.03 0.75 0.58 -0.74 -0.53 0.00 0.00 176.83 176.86 2kjs h HIS 39 N 0.99 1.01 -0.59 2.24 -0.00 -1.01 -0.38 115.15 117.41 2kjs h HIS 39 Ca 0.25 0.03 -0.00 0.00 -0.00 0.00 0.00 60.37 60.65 2kjs h HIS 39 Cb 0.06 -0.33 -0.03 0.00 -0.00 0.00 0.00 27.41 27.11 2kjs h HIS 39 CO -0.00 0.52 0.37 0.52 -0.00 0.00 0.00 177.93 179.34 2kjs h MET 40 N 0.99 0.79 -0.45 5.26 2.07 -1.16 -1.63 114.93 120.81 2kjs h MET 40 Ca 0.39 -0.06 -0.08 0.00 -2.07 0.00 0.00 59.70 57.88 2kjs h MET 40 Cb 0.24 -0.17 -0.02 0.00 -1.87 0.00 0.00 31.60 29.78 2kjs h MET 40 CO -0.15 0.54 -0.06 -0.97 1.07 0.00 0.00 176.91 177.35 2kjs h ASN 41 N 0.81 0.74 -0.31 1.22 -1.24 -0.95 -1.05 115.58 114.80 2kjs h ASN 41 Ca 0.21 -0.20 -0.01 0.00 0.71 0.00 0.00 56.30 57.02 2kjs h ASN 41 Cb -0.05 -0.20 -0.01 0.00 0.73 0.00 0.00 38.32 38.79 2kjs h ASN 41 CO -0.04 0.85 0.17 -0.07 -1.29 0.00 0.00 177.43 177.04 2kjs h LEU 42 N 0.71 0.38 -0.35 0.34 3.38 -0.98 -0.03 115.31 118.76 2kjs h LEU 42 Ca 0.13 -0.08 -0.17 0.00 0.09 0.00 0.00 57.88 57.85 2kjs h LEU 42 Cb 0.51 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 2kjs h LEU 42 CO 0.03 0.36 -0.44 0.16 0.09 0.00 0.00 178.44 178.63 2kjs h ILE 43 N 0.38 1.27 -0.37 1.22 3.07 -1.41 -2.55 117.51 119.12 2kjs h ILE 43 Ca 0.11 -1.62 0.00 0.00 1.55 0.00 0.00 64.86 64.90 2kjs h ILE 43 Cb 0.06 1.48 -0.02 0.00 -0.27 0.00 0.00 36.82 38.07 2kjs h ILE 43 CO -0.02 0.54 0.24 0.58 -1.05 0.00 0.00 178.15 178.44 2kjs h VAL 44 N 0.72 1.10 -0.65 0.16 2.07 -1.00 -0.33 116.25 118.33 2kjs h VAL 44 Ca 0.04 -0.21 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 2kjs h VAL 44 Cb 1.04 0.58 -0.03 0.00 -1.52 0.00 0.00 31.29 31.36 2kjs h VAL 44 CO 0.10 0.10 0.38 -1.28 0.02 0.00 0.00 177.57 176.90 2kjs h SER 45 N 0.50 0.79 -0.63 0.57 0.87 -0.99 -1.36 113.55 113.30 2kjs h SER 45 Ca 0.13 -0.07 -0.03 0.00 -1.23 0.00 0.00 61.79 60.60 2kjs h SER 45 Cb -0.04 -0.20 -0.03 0.00 -0.44 0.00 0.00 62.40 61.69 2kjs h SER 45 CO -0.03 0.63 0.28 -0.07 -0.53 0.00 0.00 176.83 177.11 2kjs h LEU 46 N 0.88 0.84 -0.35 2.23 3.38 -1.06 0.17 115.31 121.40 2kjs h LEU 46 Ca 0.23 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 58.05 2kjs h LEU 46 Cb -0.01 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.51 2kjs h LEU 46 CO -0.04 0.75 0.19 -0.33 0.09 0.00 0.00 178.44 179.10 2kjs h GLU 47 N 0.87 0.50 -0.35 1.13 5.08 -0.70 -0.63 114.58 120.49 2kjs h GLU 47 Ca 0.21 -0.06 -0.06 0.00 -1.00 0.00 0.00 59.36 58.45 2kjs h GLU 47 Cb 0.15 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.29 2kjs h GLU 47 CO -0.02 0.42 -0.03 0.28 -1.00 0.00 0.00 179.01 178.66 2kjs h VAL 48 N 0.44 1.27 -0.10 3.13 2.07 -1.02 2.33 116.25 124.37 2kjs h VAL 48 Ca 0.12 -1.03 0.01 0.00 0.82 0.00 0.00 66.70 66.62 2kjs h VAL 48 Cb 0.07 1.24 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 2kjs h VAL 48 CO -0.02 0.34 0.04 0.45 0.02 0.00 0.00 177.57 178.39 2kjs h HIS 49 N 0.43 0.07 -0.01 1.57 3.86 -0.50 -2.61 115.15 117.96 2kjs h HIS 49 Ca 0.09 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.31 2kjs h HIS 49 Cb 0.50 -0.02 0.00 0.00 1.06 0.00 0.00 27.41 28.95 2kjs h HIS 49 CO 0.04 0.04 -0.33 0.66 0.86 0.00 0.00 177.93 179.20 2kjs n TYR 50 N -5.06 0.00 -3.52 2.45 4.01 -0.26 -4.97 117.16 109.81 2kjs n TYR 50 Ca -0.05 0.00 -0.21 0.00 -0.16 0.00 0.00 57.90 57.48 2kjs n TYR 50 Cb 0.05 -0.11 0.05 0.00 -0.31 0.00 0.00 39.34 39.02 2kjs n TYR 50 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 2kjs n LYS 51 N -0.63 -3.35 -4.27 -0.72 5.02 0.75 -5.01 118.16 109.95 2kjs n LYS 51 Ca 0.11 0.69 -0.15 0.00 -2.02 0.00 0.00 58.31 56.94 2kjs n LYS 51 Cb 0.37 -5.21 -0.10 0.00 -0.02 0.00 0.00 35.03 30.07 2kjs n LYS 51 CO 0.00 0.00 0.00 0.96 -0.52 0.00 0.00 177.40 177.84 2kjs s ILE 52 N -3.49 0.67 -0.07 -0.18 -4.36 0.71 -4.99 121.20 109.48 2kjs s ILE 52 Ca 0.26 -1.99 0.04 0.00 -0.26 0.00 0.00 60.65 58.71 2kjs s ILE 52 Cb -0.06 -2.31 -0.00 0.00 1.25 0.00 0.00 42.46 41.34 2kjs s ILE 52 CO 0.79 -0.31 -0.20 -0.75 0.24 0.00 0.00 174.94 174.71 2kjs s LYS 53 N -3.95 2.39 0.05 0.37 2.20 -1.26 -4.51 119.74 115.03 2kjs s LYS 53 Ca 0.29 -0.74 -0.01 0.00 -0.36 0.00 0.00 55.97 55.15 2kjs s LYS 53 Cb 0.07 -1.93 -0.04 0.00 -1.51 0.00 0.00 37.83 34.42 2kjs s LYS 53 CO 0.08 0.21 0.22 -0.06 -0.36 0.00 0.00 175.35 175.44 2kjs s PHE 54 N 0.21 3.52 -0.00 4.03 0.08 -1.26 -5.09 117.98 119.47 2kjs s PHE 54 Ca -0.11 0.30 -0.19 0.00 0.12 0.00 0.00 56.93 57.05 2kjs s PHE 54 Cb -0.15 -1.80 -0.06 0.00 -0.57 0.00 0.00 43.02 40.44 2kjs s PHE 54 CO 0.05 0.59 0.54 0.00 -0.10 0.00 0.00 175.22 176.30 2kjs s ALA 55 N -1.49 3.54 0.19 5.36 0.00 -1.26 -4.98 121.76 123.13 2kjs s ALA 55 Ca 0.34 -0.04 -0.11 0.00 0.00 0.00 0.00 51.96 52.15 2kjs s ALA 55 Cb -0.13 -2.65 0.12 0.00 0.00 0.00 0.00 23.12 20.46 2kjs s ALA 55 CO 0.26 0.25 1.81 1.25 0.00 0.00 0.00 175.76 179.32 2kjs h LEU 56 N 5.39 0.85 -2.17 0.00 5.85 -1.98 0.19 115.31 123.43 2kjs h LEU 56 Ca -0.47 -0.10 -0.00 0.00 0.84 0.00 0.00 57.88 58.15 2kjs h LEU 56 Cb 1.20 -0.22 -0.00 0.00 0.37 0.00 0.00 40.66 42.02 2kjs h LEU 56 CO 0.68 0.70 -0.02 1.23 -0.34 0.00 0.00 178.44 180.69 2kjs h GLY 57 N 0.93 0.00 0.98 3.75 0.00 -1.99 -0.80 103.07 105.94 2kjs h GLY 57 Ca 0.24 0.00 -0.34 0.00 0.00 0.00 0.00 47.33 47.23 2kjs h GLY 57 CO -0.04 0.00 -1.72 -2.09 0.00 0.00 0.00 176.54 172.69 2kjs h GLU 58 N 0.00 0.31 -0.68 4.80 4.81 -1.69 -3.29 114.58 118.84 2kjs h GLU 58 Ca -0.00 -0.54 -0.03 0.00 -0.13 0.00 0.00 59.36 58.66 2kjs h GLU 58 Cb 0.03 0.20 -0.03 0.00 0.63 0.00 0.00 28.75 29.58 2kjs h GLU 58 CO 0.00 1.20 0.30 -0.07 -0.73 0.00 0.00 179.01 179.72 2kjs h LEU 59 N 0.09 0.91 0.00 1.64 3.38 -0.03 -0.99 115.31 120.31 2kjs h LEU 59 Ca -0.32 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 57.50 2kjs h LEU 59 Cb 2.06 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 42.58 2kjs h LEU 59 CO 0.16 0.81 0.00 0.00 0.09 0.00 0.00 178.44 179.49 2kjs n GLN 60 N -4.43 0.02 0.01 1.13 10.64 -0.36 -1.73 117.38 122.66 2kjs n GLN 60 Ca 0.05 0.24 0.12 0.00 -1.83 0.00 0.00 57.00 55.58 2kjs n GLN 60 Cb 0.15 -1.50 0.16 0.00 -0.86 0.00 0.00 30.24 28.19 2kjs n GLN 60 CO 0.00 0.00 0.00 1.17 -1.83 0.00 0.00 177.06 176.40 2kjs n LYS 61 N -1.48 0.10 -2.62 2.61 4.81 -0.39 -4.89 118.16 116.30 2kjs n LYS 61 Ca 0.04 0.01 -0.40 0.00 -0.87 0.00 0.00 58.31 57.09 2kjs n LYS 61 Cb 0.17 -1.55 -0.05 0.00 0.02 0.00 0.00 35.03 33.62 2kjs n LYS 61 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 2kjs s LEU 62 N -3.36 4.56 0.00 3.14 1.43 -0.71 -4.91 118.68 118.84 2kjs s LEU 62 Ca 0.09 2.04 0.00 0.00 -1.03 0.00 0.00 54.13 55.23 2kjs s LEU 62 Cb 0.16 -3.61 0.00 0.00 0.03 0.00 0.00 46.19 42.77 2kjs s LEU 62 CO 0.74 -0.04 0.00 1.17 0.23 0.00 0.00 176.35 178.45 2kjs n LYS 63 N 1.83 0.36 -4.19 1.70 4.81 -1.26 -5.06 118.16 116.34 2kjs n LYS 63 Ca 0.00 0.00 -0.32 0.00 -0.87 0.00 0.00 58.31 57.12 2kjs n LYS 63 Cb 0.47 -0.68 -0.08 0.00 0.02 0.00 0.00 35.03 34.76 2kjs n LYS 63 CO 0.00 0.00 0.00 -0.80 1.17 0.00 0.00 177.40 177.77 2kjs s ASN 64 N -2.94 5.21 0.16 3.14 0.01 -1.26 -4.80 114.94 114.47 2kjs s ASN 64 Ca 0.00 -0.03 -0.13 0.00 -0.71 0.00 0.00 52.86 51.98 2kjs s ASN 64 Cb 0.00 -1.36 0.04 0.00 0.41 0.00 0.00 41.25 40.34 2kjs s ASN 64 CO 0.00 0.24 1.70 0.58 -1.51 0.00 0.00 177.10 178.11 2kjs h VAL 65 N 3.20 1.22 -0.84 1.60 2.07 -1.77 -2.66 116.25 119.07 2kjs h VAL 65 Ca -0.48 -0.69 0.11 0.00 0.82 0.00 0.00 66.70 66.46 2kjs h VAL 65 Cb 1.17 0.71 -0.06 0.00 -1.52 0.00 0.00 31.29 31.59 2kjs h VAL 65 CO 0.60 0.26 0.55 1.23 0.02 0.00 0.00 177.57 180.22 2kjs h GLY 66 N 0.69 1.13 1.03 2.17 0.00 -1.86 -0.65 103.07 105.58 2kjs h GLY 66 Ca 0.17 -0.31 -0.03 0.00 0.00 0.00 0.00 47.33 47.16 2kjs h GLY 66 CO -0.01 0.15 0.43 -0.55 0.00 0.00 0.00 176.54 176.56 2kjs h ASP 67 N 0.74 1.11 -0.56 0.19 3.32 -1.87 -1.66 116.42 117.69 2kjs h ASP 67 Ca 0.40 -0.13 -0.02 0.00 0.02 0.00 0.00 57.03 57.31 2kjs h ASP 67 Cb 0.53 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.77 2kjs h ASP 67 CO -0.17 0.92 0.28 0.25 -1.72 0.00 0.00 179.24 178.81 2kjs h LEU 68 N 1.22 0.72 -0.82 1.55 6.46 -1.05 -1.72 115.31 121.66 2kjs h LEU 68 Ca 0.30 -0.12 -0.06 0.00 -0.12 0.00 0.00 57.88 57.88 2kjs h LEU 68 Cb 0.09 -0.18 -0.03 0.00 -0.73 0.00 0.00 40.66 39.81 2kjs h LEU 68 CO -0.04 0.63 0.18 0.00 -0.62 0.00 0.00 178.44 178.60 2kjs h ALA 69 N 1.11 1.04 -0.70 1.25 0.00 -1.13 -2.51 119.26 118.32 2kjs h ALA 69 Ca 0.19 -0.23 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 2kjs h ALA 69 Cb 0.10 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 2kjs h ALA 69 CO -0.03 0.64 0.29 0.22 0.00 0.00 0.00 179.25 180.37 2kjs h ASP 70 N 1.01 0.94 -0.82 0.00 3.58 -0.95 -2.26 116.42 117.92 2kjs h ASP 70 Ca 0.22 -0.13 -0.04 0.00 0.42 0.00 0.00 57.03 57.50 2kjs h ASP 70 Cb 0.33 -0.24 -0.04 0.00 1.72 0.00 0.00 39.33 41.10 2kjs h ASP 70 CO -0.00 0.83 0.38 0.25 -2.88 0.00 0.00 179.24 177.82 2kjs h LEU 71 N 1.01 1.10 -0.46 2.28 5.85 -0.91 -1.70 115.31 122.47 2kjs h LEU 71 Ca 0.24 -0.14 0.01 0.00 0.84 0.00 0.00 57.88 58.83 2kjs h LEU 71 Cb 0.18 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 40.90 2kjs h LEU 71 CO -0.02 0.94 0.29 0.58 -0.34 0.00 0.00 178.44 179.88 2kjs h VAL 72 N 1.18 1.08 -0.65 1.05 2.07 -1.03 -1.35 116.25 118.61 2kjs h VAL 72 Ca 0.28 -0.20 -0.04 0.00 0.82 0.00 0.00 66.70 67.56 2kjs h VAL 72 Cb 0.14 0.44 -0.03 0.00 -1.52 0.00 0.00 31.29 30.33 2kjs h VAL 72 CO -0.03 0.11 0.25 0.44 0.02 0.00 0.00 177.57 178.36 2kjs h ASP 73 N 0.59 0.87 -0.18 0.57 3.32 -1.13 -0.99 116.42 119.47 2kjs h ASP 73 Ca 0.18 -0.12 -0.00 0.00 0.02 0.00 0.00 57.03 57.10 2kjs h ASP 73 Cb -0.03 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.29 2kjs h ASP 73 CO -0.06 0.78 0.11 0.50 -1.72 0.00 0.00 179.24 178.86 2kjs h LYS 74 N 0.93 0.24 -0.52 3.56 3.64 -0.55 0.13 116.57 124.01 2kjs h LYS 74 Ca 0.22 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.53 2kjs h LYS 74 Cb 0.19 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.94 2kjs h LYS 74 CO -0.02 0.20 0.15 0.87 -2.27 0.00 0.00 179.45 178.38 2kjs h LYS 75 N 0.22 0.81 -0.49 1.90 1.57 -1.00 -2.17 116.57 117.42 2kjs h LYS 75 Ca 0.07 -0.18 -0.02 0.00 -1.87 0.00 0.00 60.65 58.65 2kjs h LYS 75 Cb 0.01 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.19 2kjs h LYS 75 CO -0.01 0.76 0.24 -0.07 -0.57 0.00 0.00 179.45 179.79 2kjs h LEU 76 N 0.71 0.64 -1.06 2.94 3.38 -0.93 -2.43 115.31 118.55 2kjs h LEU 76 Ca 0.17 -0.13 0.03 0.00 0.09 0.00 0.00 57.88 58.04 2kjs h LEU 76 Cb 0.30 -0.16 -0.05 0.00 0.09 0.00 0.00 40.66 40.83 2kjs h LEU 76 CO -0.00 0.58 0.63 0.00 0.09 0.00 0.00 178.44 179.74 2kjs h ALA 77 N 1.08 1.36 -0.60 1.53 0.00 -0.58 -0.86 119.26 121.19 2kjs h ALA 77 Ca 0.17 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 55.05 2kjs h ALA 77 Cb 0.11 -0.36 -0.03 0.00 0.00 0.00 0.00 17.79 17.51 2kjs h ALA 77 CO -0.02 0.56 0.40 -0.09 0.00 0.00 0.00 179.25 180.10 2kjs h ARG 78 N 1.24 0.72 -1.00 0.00 2.43 -0.93 -1.48 114.38 115.38 2kjs h ARG 78 Ca 0.37 -0.04 0.03 0.00 -0.81 0.00 0.00 59.98 59.52 2kjs h ARG 78 Cb -0.05 -0.16 -0.05 0.00 -0.42 0.00 0.00 29.97 29.28 2kjs h ARG 78 CO -0.10 0.48 0.66 -0.22 -1.51 0.00 0.00 179.97 179.27 2kjs h LYS 79 N 0.75 1.26 -0.56 0.20 3.64 -0.78 0.36 116.57 121.43 2kjs h LYS 79 Ca 0.23 -0.08 -0.03 0.00 -1.27 0.00 0.00 60.65 59.51 2kjs h LYS 79 Cb 0.01 -0.28 -0.02 0.00 -0.41 0.00 0.00 32.23 31.52 2kjs h LYS 79 CO -0.06 0.83 0.23 -0.07 -2.27 0.00 0.00 179.45 178.12 2kjs h LEU 80 N 1.30 0.77 -1.11 5.20 -0.00 -1.18 -2.03 115.31 118.26 2kjs h LEU 80 Ca 0.38 -0.17 0.00 0.00 -0.00 0.00 0.00 57.88 58.10 2kjs h LEU 80 Cb -0.06 -0.20 0.00 0.00 -0.00 0.00 0.00 40.66 40.40 2kjs h LEU 80 CO -0.11 0.73 0.00 -1.84 -0.00 0.00 0.00 178.44 177.22 2kjs n GLU 81 N -4.50 1.72 -1.50 1.13 0.28 -0.88 -4.90 120.64 111.98 2kjs n GLU 81 Ca 0.03 -1.09 -0.39 0.00 -0.16 0.00 0.00 57.16 55.55 2kjs n GLU 81 Cb 0.16 -1.35 -0.15 0.00 1.43 0.00 0.00 31.44 31.53 2kjs n GLU 81 CO 0.00 0.00 0.00 -2.39 -0.16 0.00 0.00 177.13 174.58 2kjs n HIS 82 N 0.33 0.56 0.00 -1.84 1.44 0.12 -4.24 115.22 111.59 2kjs n HIS 82 Ca 0.15 0.33 0.00 0.00 -2.01 0.00 0.00 57.72 56.18 2kjs n HIS 82 Cb 0.31 -2.21 0.00 0.00 0.12 0.00 0.00 29.99 28.20 2kjs n HIS 82 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 2kjs n HIS 83 N 10.38 -1.53 -0.21 -1.40 -0.00 -1.26 -4.93 115.22 116.27 2kjs n HIS 83 Ca 0.64 0.00 -0.07 0.00 -0.00 0.00 0.00 57.72 58.30 2kjs n HIS 83 Cb 0.07 0.46 0.03 0.00 -0.00 0.00 0.00 29.99 30.55 2kjs n HIS 83 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.34 176.79 2kjs h HIS 84 N 0.00 0.80 0.00 1.57 3.86 -1.98 -3.44 115.15 115.96 2kjs h HIS 84 Ca 0.00 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.19 2kjs h HIS 84 Cb 0.00 -0.26 0.00 0.00 1.06 0.00 0.00 27.41 28.21 2kjs h HIS 84 CO 0.00 0.57 0.00 1.58 0.86 0.00 0.00 177.93 180.94 2kjs n HIS 85 N -4.59 0.00 -3.85 2.45 -0.00 -1.26 -4.82 115.22 103.14 2kjs n HIS 85 Ca 0.04 0.00 -0.10 0.00 0.46 0.00 0.00 57.72 58.12 2kjs n HIS 85 Cb 0.08 -1.30 -0.08 0.00 -0.12 0.00 0.00 29.99 28.57 2kjs n HIS 85 CO 0.00 0.00 0.00 -1.01 0.46 0.00 0.00 176.34 175.79 2kjs s HIS 86 N -0.55 0.10 -1.31 1.57 3.76 -1.26 -5.26 115.29 112.34 2kjs s HIS 86 Ca 0.00 -0.41 0.00 0.00 -0.15 0.00 0.00 55.06 54.50 2kjs s HIS 86 Cb 0.00 -0.05 0.00 0.00 1.11 0.00 0.00 32.58 33.64 2kjs s HIS 86 CO 0.00 -0.47 0.33 1.58 -0.85 0.00 0.00 174.74 175.32