#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krc n ILE 3 N 0.00 0.00 -0.11 -0.61 2.08 -1.23 -4.98 119.36 114.51 2krc n ILE 3 Ca 0.00 0.00 -0.21 0.00 0.56 0.00 0.00 62.75 63.10 2krc n ILE 3 Cb 0.00 -0.08 -0.07 0.00 -0.75 0.00 0.00 39.64 38.74 2krc n ILE 3 CO 0.00 0.00 0.00 1.17 0.56 0.00 0.00 176.55 178.28 2krc n LYS 4 N -0.72 0.50 -0.51 0.38 4.81 -1.26 -4.86 118.16 116.50 2krc n LYS 4 Ca 0.00 0.21 -0.00 0.00 -0.87 0.00 0.00 58.31 57.65 2krc n LYS 4 Cb 0.00 -1.35 -0.00 0.00 0.02 0.00 0.00 35.03 33.70 2krc n LYS 4 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2krc n GLN 5 N -4.17 0.00 -4.48 1.64 10.64 -1.26 -5.11 117.38 114.63 2krc n GLN 5 Ca -0.38 -0.08 -0.34 0.00 -1.83 0.00 0.00 57.00 54.38 2krc n GLN 5 Cb 0.73 -0.02 -0.13 0.00 -0.86 0.00 0.00 30.24 29.96 2krc n GLN 5 CO 0.00 0.00 0.00 0.71 -1.83 0.00 0.00 177.06 175.94 2krc s TYR 6 N 0.00 2.97 0.80 2.61 2.02 -1.26 -5.09 117.35 119.39 2krc s TYR 6 Ca 0.00 -0.41 -0.12 0.00 -0.37 0.00 0.00 57.07 56.17 2krc s TYR 6 Cb 0.00 -1.93 0.07 0.00 -0.40 0.00 0.00 41.96 39.70 2krc s TYR 6 CO -0.00 -0.10 1.14 -1.12 -1.57 0.00 0.00 175.55 173.90 2krc s SER 7 N 0.40 4.54 0.32 2.29 0.01 -1.26 -3.48 113.70 116.51 2krc s SER 7 Ca -0.06 0.97 0.04 0.00 1.31 0.00 0.00 55.95 58.21 2krc s SER 7 Cb -0.15 -1.59 0.65 0.00 0.21 0.00 0.00 66.02 65.14 2krc s SER 7 CO 0.04 -1.90 1.89 -0.61 0.41 0.00 0.00 173.24 173.06 2krc h GLN 8 N -1.05 0.86 -0.44 12.44 5.75 -1.96 -1.31 115.11 129.40 2krc h GLN 8 Ca -0.47 -0.05 -0.02 0.00 -0.15 0.00 0.00 58.65 57.96 2krc h GLN 8 Cb 1.30 -0.19 -0.02 0.00 1.07 0.00 0.00 27.48 29.64 2krc h GLN 8 CO 0.64 0.57 0.21 0.93 -2.65 0.00 0.00 178.83 178.53 2krc h GLU 9 N 0.89 0.64 -0.49 1.69 4.39 -1.99 -2.47 114.58 117.24 2krc h GLU 9 Ca 0.42 -0.10 -0.06 0.00 0.34 0.00 0.00 59.36 59.96 2krc h GLU 9 Cb 0.42 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 28.93 2krc h GLU 9 CO -0.18 0.55 0.06 0.93 -1.16 0.00 0.00 179.01 179.21 2krc h GLU 10 N 0.57 0.77 -0.08 2.33 3.07 -1.61 -3.00 114.58 116.64 2krc h GLU 10 Ca 0.15 -0.18 -0.04 0.00 -0.50 0.00 0.00 59.36 58.79 2krc h GLU 10 Cb 0.12 -0.10 -0.00 0.00 -0.84 0.00 0.00 28.75 27.93 2krc h GLU 10 CO -0.02 0.74 -0.12 -0.07 -1.40 0.00 0.00 179.01 178.15 2krc h LEU 11 N 0.73 0.24 -1.27 1.33 3.38 -1.24 -3.15 115.31 115.32 2krc h LEU 11 Ca 0.15 -0.53 -0.01 0.00 0.09 0.00 0.00 57.88 57.58 2krc h LEU 11 Cb 0.36 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.02 2krc h LEU 11 CO 0.01 0.72 0.29 0.11 0.09 0.00 0.00 178.44 179.66 2krc h LYS 12 N -0.24 0.79 0.00 1.13 1.57 -1.37 -1.09 116.57 117.37 2krc h LYS 12 Ca 0.01 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.70 2krc h LYS 12 Cb 0.67 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.82 2krc h LYS 12 CO 0.03 0.60 0.00 0.39 -0.57 0.00 0.00 179.45 179.90 2krc n GLU 13 N -4.38 0.37 -3.53 3.15 1.02 -1.14 -4.81 120.64 111.31 2krc n GLU 13 Ca 0.05 0.03 -0.21 0.00 -0.02 0.00 0.00 57.16 57.00 2krc n GLU 13 Cb 0.11 -1.50 -0.01 0.00 -0.02 0.00 0.00 31.44 30.02 2krc n GLU 13 CO 0.00 0.00 0.00 -1.64 1.18 0.00 0.00 177.13 176.67 2krc s MET 14 N -2.59 3.30 0.49 3.49 -1.94 -0.41 -5.06 119.30 116.58 2krc s MET 14 Ca 0.25 -0.68 -0.23 0.00 -1.71 0.00 0.00 55.69 53.32 2krc s MET 14 Cb 0.18 -2.76 -0.06 0.00 2.01 0.00 0.00 34.83 34.20 2krc s MET 14 CO 0.42 0.15 1.28 0.00 -0.01 0.00 0.00 175.02 176.86 2krc s ALA 15 N -2.21 2.95 0.44 3.03 0.00 -1.26 -4.86 121.76 119.85 2krc s ALA 15 Ca 0.41 1.17 0.15 0.00 0.00 0.00 0.00 51.96 53.70 2krc s ALA 15 Cb -0.09 -3.49 1.06 0.00 0.00 0.00 0.00 23.12 20.60 2krc s ALA 15 CO 0.33 -1.03 1.96 -0.07 0.00 0.00 0.00 175.76 176.95 2krc h LEU 16 N 1.86 0.35 -0.94 0.00 3.38 -1.94 0.13 115.31 118.16 2krc h LEU 16 Ca -0.50 0.01 -0.10 0.00 0.09 0.00 0.00 57.88 57.38 2krc h LEU 16 Cb 1.27 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.95 2krc h LEU 16 CO 0.59 0.20 -0.35 -0.37 0.09 0.00 0.00 178.44 178.60 2krc h VAL 17 N 0.38 1.29 -0.29 1.22 -1.51 -1.93 -0.11 116.25 115.29 2krc h VAL 17 Ca 0.31 -1.41 -0.14 0.00 -1.23 0.00 0.00 66.70 64.22 2krc h VAL 17 Cb 0.68 1.55 -0.01 0.00 -2.13 0.00 0.00 31.29 31.38 2krc h VAL 17 CO -0.09 0.43 -0.39 -0.33 -1.23 0.00 0.00 177.57 175.96 2krc h GLU 18 N 0.30 0.70 -0.26 5.19 5.08 -1.12 -0.53 114.58 123.94 2krc h GLU 18 Ca 0.03 -0.36 -0.02 0.00 -1.00 0.00 0.00 59.36 58.02 2krc h GLU 18 Cb 0.76 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.01 2krc h GLU 18 CO 0.06 0.97 0.10 0.82 -1.00 0.00 0.00 179.01 179.96 2krc h ILE 19 N 0.57 1.18 -0.71 3.13 2.04 -1.23 -2.55 117.51 119.94 2krc h ILE 19 Ca 0.05 -0.55 0.10 0.00 1.00 0.00 0.00 64.86 65.46 2krc h ILE 19 Cb 0.93 1.05 -0.05 0.00 -0.74 0.00 0.00 36.82 38.01 2krc h ILE 19 CO 0.08 0.18 0.47 0.00 0.00 0.00 0.00 178.15 178.89 2krc h ALA 20 N 0.94 1.90 0.20 1.87 0.00 -0.52 0.23 119.26 123.88 2krc h ALA 20 Ca 0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 2krc h ALA 20 Cb 0.19 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.86 2krc h ALA 20 CO -0.01 -0.06 -0.09 1.25 0.00 0.00 0.00 179.25 180.34 2krc h HIS 21 N 0.57 -0.25 -0.60 0.00 -0.00 -0.71 -0.19 115.15 113.98 2krc h HIS 21 Ca 0.33 -0.01 -0.09 0.00 -0.00 0.00 0.00 60.37 60.60 2krc h HIS 21 Cb 0.53 0.08 -0.02 0.00 -0.00 0.00 0.00 27.41 28.00 2krc h HIS 21 CO -0.00 -0.14 0.01 0.93 -0.00 0.00 0.00 177.93 178.73 2krc h GLU 22 N -0.28 1.06 -0.70 5.26 4.39 -0.93 0.39 114.58 123.76 2krc h GLU 22 Ca -0.03 -0.33 -0.00 0.00 0.34 0.00 0.00 59.36 59.34 2krc h GLU 22 Cb 0.21 -0.10 -0.03 0.00 -0.10 0.00 0.00 28.75 28.73 2krc h GLU 22 CO 0.04 1.03 0.44 1.25 -1.16 0.00 0.00 179.01 180.61 2krc h LEU 23 N 0.96 0.83 -0.45 1.33 5.85 -0.52 0.18 115.31 123.48 2krc h LEU 23 Ca 0.17 -0.05 -0.17 0.00 0.84 0.00 0.00 57.88 58.67 2krc h LEU 23 Cb 0.54 -0.21 -0.00 0.00 0.37 0.00 0.00 40.66 41.36 2krc h LEU 23 CO 0.03 0.63 -0.65 -0.26 -0.34 0.00 0.00 178.44 177.85 2krc h PHE 24 N 0.96 0.62 0.00 1.25 0.04 -0.64 0.28 116.94 119.44 2krc h PHE 24 Ca 0.25 -0.25 -0.08 0.00 2.80 0.00 0.00 57.97 60.69 2krc h PHE 24 Cb -0.06 -0.11 -0.01 0.00 2.20 0.00 0.00 35.95 37.97 2krc h PHE 24 CO -0.02 0.99 -0.40 1.49 -0.60 0.00 0.00 178.31 179.77 2krc h GLU 25 N 0.34 0.00 0.18 1.51 4.57 0.40 0.46 114.58 122.04 2krc h GLU 25 Ca -0.02 0.00 -0.29 0.00 -1.18 0.00 0.00 59.36 57.88 2krc h GLU 25 Cb 1.21 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 29.82 2krc h GLU 25 CO 0.12 0.40 -1.33 1.49 -1.18 0.00 0.00 179.01 178.51 2krc h GLU 26 N 0.00 0.39 -0.12 1.92 4.22 -0.54 -3.38 114.58 117.08 2krc h GLU 26 Ca -0.00 -0.66 -0.03 0.00 0.08 0.00 0.00 59.36 58.74 2krc h GLU 26 Cb 0.78 0.25 -0.00 0.00 0.50 0.00 0.00 28.75 30.27 2krc h GLU 26 CO 0.05 1.32 -0.06 0.45 -2.18 0.00 0.00 179.01 178.59 2krc h HIS 27 N -0.10 0.28 -1.59 0.92 3.86 -0.11 -3.47 115.15 114.94 2krc h HIS 27 Ca -0.25 -0.07 -0.35 0.00 -1.16 0.00 0.00 60.37 58.54 2krc h HIS 27 Cb 1.93 -0.06 -0.08 0.00 1.06 0.00 0.00 27.41 30.25 2krc h HIS 27 CO 0.14 0.59 -0.38 1.63 0.86 0.00 0.00 177.93 180.77 2krc n LYS 28 N -4.70 -1.28 -4.03 2.45 5.02 0.16 -4.98 118.16 110.80 2krc n LYS 28 Ca -0.06 0.97 -0.08 0.00 -2.02 0.00 0.00 58.31 57.12 2krc n LYS 28 Cb 0.28 -5.31 -0.11 0.00 -0.02 0.00 0.00 35.03 29.87 2krc n LYS 28 CO 0.00 0.00 0.00 -1.59 -0.52 0.00 0.00 177.40 175.29 2krc s LYS 29 N -4.12 0.46 0.23 1.97 0.00 -1.26 -5.10 119.74 111.92 2krc s LYS 29 Ca 0.00 -0.91 -0.30 0.00 0.00 0.00 0.00 55.97 54.76 2krc s LYS 29 Cb 0.00 0.15 -0.09 0.00 0.00 0.00 0.00 37.83 37.89 2krc s LYS 29 CO 0.00 -0.08 1.15 -2.14 0.00 0.00 0.00 175.35 174.28 2krc s PRO 30 N -2.66 4.56 -0.03 1.78 0.02 -1.26 -4.69 135.00 132.73 2krc s PRO 30 Ca -0.05 1.84 0.05 0.00 0.02 0.00 0.00 61.00 62.87 2krc s PRO 30 Cb -0.01 -3.21 -0.01 0.00 0.02 0.00 0.00 34.50 31.29 2krc s PRO 30 CO -0.05 0.06 -0.18 0.08 -0.33 0.00 0.00 177.00 176.58 2krc s VAL 31 N -0.63 1.43 0.67 3.83 1.01 0.67 -4.84 120.40 122.53 2krc s VAL 31 Ca 0.48 -0.75 -0.17 0.00 0.00 0.00 0.00 61.98 61.54 2krc s VAL 31 Cb -0.32 -1.20 0.00 0.00 0.00 0.00 0.00 36.38 34.86 2krc s VAL 31 CO 0.39 0.41 1.26 -2.65 0.00 0.00 0.00 175.10 174.51 2krc n PRO 32 N 2.85 0.96 0.19 2.72 -0.02 -1.26 0.17 135.00 140.62 2krc n PRO 32 Ca -0.16 0.39 -0.15 0.00 -2.02 0.00 0.00 63.50 61.55 2krc n PRO 32 Cb 0.53 -2.50 -0.08 0.00 -0.02 0.00 0.00 33.50 31.44 2krc n PRO 32 CO 0.00 0.00 0.00 0.35 1.98 0.00 0.00 175.50 177.83 2krc h PHE 33 N 0.31 -1.03 0.00 6.00 3.57 -1.52 0.19 116.94 124.46 2krc h PHE 33 Ca -0.50 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 60.97 2krc h PHE 33 Cb 1.34 0.41 -0.01 0.00 2.79 0.00 0.00 35.95 40.48 2krc h PHE 33 CO 0.42 -0.51 -0.19 -0.56 -2.23 0.00 0.00 178.31 175.23 2krc h GLN 34 N -0.72 0.00 0.00 1.11 -0.00 -1.93 0.14 115.11 113.71 2krc h GLN 34 Ca -0.01 0.00 -0.04 0.00 -0.00 0.00 0.00 58.65 58.60 2krc h GLN 34 Cb 0.67 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.16 2krc h GLN 34 CO -0.12 0.19 -0.15 0.93 -0.00 0.00 0.00 178.83 179.68 2krc h GLU 35 N 0.00 0.10 -0.95 0.06 4.39 -1.77 -1.02 114.58 115.40 2krc h GLU 35 Ca -0.00 -0.11 0.08 0.00 0.34 0.00 0.00 59.36 59.66 2krc h GLU 35 Cb 0.39 0.03 -0.07 0.00 -0.10 0.00 0.00 28.75 29.00 2krc h GLU 35 CO 0.03 0.88 0.60 1.25 -1.16 0.00 0.00 179.01 180.60 2krc h LEU 36 N -0.62 0.93 -0.48 1.33 5.85 -0.33 -0.51 115.31 121.48 2krc h LEU 36 Ca -0.02 0.02 -0.02 0.00 0.84 0.00 0.00 57.88 58.70 2krc h LEU 36 Cb 0.93 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.76 2krc h LEU 36 CO 0.03 0.57 0.22 0.25 -0.34 0.00 0.00 178.44 179.18 2krc h LEU 37 N 1.06 0.64 -1.32 2.25 5.85 -0.70 0.26 115.31 123.35 2krc h LEU 37 Ca 0.43 -0.14 -0.06 0.00 0.84 0.00 0.00 57.88 58.94 2krc h LEU 37 Cb 0.24 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.09 2krc h LEU 37 CO -0.20 0.60 -0.22 -1.13 -0.34 0.00 0.00 178.44 177.15 2krc h ASN 38 N 0.63 0.17 -0.12 1.25 -0.73 -0.24 0.12 115.58 116.67 2krc h ASN 38 Ca 0.16 -0.04 -0.12 0.00 1.87 0.00 0.00 56.30 58.17 2krc h ASN 38 Cb 0.14 -0.05 0.00 0.00 0.27 0.00 0.00 38.32 38.69 2krc h ASN 38 CO -0.02 0.41 -0.41 -0.33 -0.37 0.00 0.00 177.43 176.71 2krc h GLU 39 N 0.17 0.49 -0.71 6.67 5.08 -0.63 -2.61 114.58 123.04 2krc h GLU 39 Ca 0.03 -0.37 0.01 0.00 -1.00 0.00 0.00 59.36 58.03 2krc h GLU 39 Cb 0.49 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.77 2krc h GLU 39 CO 0.03 0.99 0.46 0.82 -1.00 0.00 0.00 179.01 180.32 2krc h ILE 40 N 0.09 1.19 -0.61 3.13 2.04 -0.47 -0.51 117.51 122.37 2krc h ILE 40 Ca -0.02 -0.35 0.09 0.00 1.00 0.00 0.00 64.86 65.58 2krc h ILE 40 Cb 1.04 0.15 -0.07 0.00 -0.74 0.00 0.00 36.82 37.20 2krc h ILE 40 CO 0.09 0.18 0.25 0.00 0.00 0.00 0.00 178.15 178.67 2krc h ALA 41 N 1.25 0.80 -0.09 1.87 0.00 -0.79 -1.38 119.26 120.92 2krc h ALA 41 Ca 0.26 0.07 -0.14 0.00 0.00 0.00 0.00 54.91 55.10 2krc h ALA 41 Cb -0.10 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 2krc h ALA 41 CO -0.05 -0.16 -0.57 1.03 0.00 0.00 0.00 179.25 179.50 2krc h SER 42 N 0.45 0.33 -0.63 0.00 0.87 -1.10 0.59 113.55 114.05 2krc h SER 42 Ca 0.30 -0.18 -0.05 0.00 -1.23 0.00 0.00 61.79 60.63 2krc h SER 42 Cb 0.34 -0.09 -0.03 0.00 -0.44 0.00 0.00 62.40 62.18 2krc h SER 42 CO -0.28 0.83 0.20 -0.07 -0.53 0.00 0.00 176.83 176.97 2krc h LEU 43 N 0.22 0.95 0.00 2.23 3.38 -0.02 -2.48 115.31 119.58 2krc h LEU 43 Ca -0.00 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 57.80 2krc h LEU 43 Cb 1.07 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.57 2krc h LEU 43 CO 0.09 0.89 -0.42 0.18 0.09 0.00 0.00 178.44 179.27 2krc n LEU 44 N -4.26 0.68 -0.10 1.67 4.32 -0.81 -4.91 117.00 113.59 2krc n LEU 44 Ca 0.05 0.32 -0.01 0.00 -0.02 0.00 0.00 56.01 56.35 2krc n LEU 44 Cb 0.22 -0.24 -0.00 0.00 -1.62 0.00 0.00 43.42 41.78 2krc n LEU 44 CO 0.41 -0.07 -0.01 0.61 -1.22 0.00 0.00 177.39 177.11 2krc n GLY 45 N 1.35 0.36 3.40 -0.72 0.00 -0.49 -5.05 105.19 104.05 2krc n GLY 45 Ca 0.04 -0.89 -0.24 0.00 0.00 0.00 0.00 46.02 44.93 2krc n GLY 45 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2krc s VAL 46 N -2.04 2.16 0.12 1.61 -7.23 0.08 -5.01 120.40 110.08 2krc s VAL 46 Ca 0.00 -2.13 -0.26 0.00 -1.81 0.00 0.00 61.98 57.79 2krc s VAL 46 Cb 0.00 -2.08 -0.07 0.00 0.56 0.00 0.00 36.38 34.79 2krc s VAL 46 CO 0.00 -0.31 0.79 -0.75 -0.31 0.00 0.00 175.10 174.52 2krc s LYS 47 N -3.06 4.56 0.48 4.82 2.20 -1.26 -4.10 119.74 123.38 2krc s LYS 47 Ca 0.22 1.16 0.23 0.00 -0.36 0.00 0.00 55.97 57.22 2krc s LYS 47 Cb -0.06 -3.31 1.26 0.00 -1.51 0.00 0.00 37.83 34.22 2krc s LYS 47 CO 0.10 0.43 1.90 1.57 -0.36 0.00 0.00 175.35 178.99 2krc h LYS 48 N 4.92 0.20 0.00 4.03 2.10 -1.91 -0.39 116.57 125.52 2krc h LYS 48 Ca -0.45 -0.01 -0.03 0.00 -2.00 0.00 0.00 60.65 58.15 2krc h LYS 48 Cb 1.21 -0.04 -0.00 0.00 -0.90 0.00 0.00 32.23 32.49 2krc h LYS 48 CO 0.68 0.13 -0.14 0.93 -2.00 0.00 0.00 179.45 179.06 2krc h GLU 49 N 0.20 0.00 -0.00 0.07 4.39 -2.00 -2.50 114.58 114.74 2krc h GLU 49 Ca 0.40 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.10 2krc h GLU 49 Cb 1.26 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.91 2krc h GLU 49 CO -0.08 0.14 -0.38 -0.85 -1.16 0.00 0.00 179.01 176.67 2krc n GLU 50 N -3.33 0.47 -0.08 2.33 0.28 -0.16 -3.62 120.64 116.54 2krc n GLU 50 Ca -0.00 -0.28 -0.08 0.00 -0.16 0.00 0.00 57.16 56.64 2krc n GLU 50 Cb 0.36 -1.49 0.08 0.00 1.43 0.00 0.00 31.44 31.82 2krc n GLU 50 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 177.13 176.90 2krc h LEU 51 N 0.69 0.77 0.00 -1.84 3.38 -1.46 -3.45 115.31 113.40 2krc h LEU 51 Ca 0.00 -0.29 0.00 0.00 0.09 0.00 0.00 57.88 57.68 2krc h LEU 51 Cb 0.51 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 41.05 2krc h LEU 51 CO 0.00 1.00 0.00 0.61 0.09 0.00 0.00 178.44 180.14 2krc n GLY 52 N -0.18 0.18 0.10 0.83 0.00 -1.24 -0.22 105.19 104.67 2krc n GLY 52 Ca -0.00 0.70 -0.02 0.00 0.00 0.00 0.00 46.02 46.70 2krc n GLY 52 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2krc h ASP 53 N 0.00 0.00 0.94 1.61 3.32 -1.94 -3.16 116.42 117.20 2krc h ASP 53 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 2krc h ASP 53 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 2krc h ASP 53 CO 0.00 0.69 0.00 0.03 -1.72 0.00 0.00 179.24 178.24 2krc h ARG 54 N 0.00 0.00 0.04 3.56 -0.00 -0.96 -1.65 114.38 115.36 2krc h ARG 54 Ca -0.11 0.00 -0.00 0.00 -0.50 0.00 0.00 59.98 59.37 2krc h ARG 54 Cb 1.62 0.00 0.00 0.00 0.00 0.00 0.00 29.97 31.59 2krc h ARG 54 CO 0.07 0.00 -0.02 0.82 0.00 0.00 0.00 179.97 180.84 2krc h ILE 55 N 0.00 1.28 -0.19 2.04 1.08 -1.68 0.20 117.51 120.24 2krc h ILE 55 Ca 0.00 -1.05 -0.10 0.00 -0.39 0.00 0.00 64.86 63.32 2krc h ILE 55 Cb 0.47 1.98 -0.01 0.00 -3.07 0.00 0.00 36.82 36.19 2krc h ILE 55 CO 0.00 0.27 -0.31 0.00 -0.69 0.00 0.00 178.15 177.41 2krc h ALA 56 N 0.42 1.11 0.32 1.87 0.00 -1.66 0.17 119.26 121.50 2krc h ALA 56 Ca -0.00 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.52 2krc h ALA 56 Cb 0.47 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.16 2krc h ALA 56 CO 0.01 0.56 -0.16 0.37 0.00 0.00 0.00 179.25 180.03 2krc h GLN 57 N 0.33 -0.42 -0.54 0.00 -0.00 -1.25 -0.46 115.11 112.77 2krc h GLN 57 Ca 0.04 0.03 0.08 0.00 -0.00 0.00 0.00 58.65 58.80 2krc h GLN 57 Cb 0.72 0.09 -0.06 0.00 0.00 0.00 0.00 27.48 28.23 2krc h GLN 57 CO 0.06 -0.10 0.19 0.35 0.00 0.00 0.00 178.83 179.33 2krc h PHE 58 N -0.80 0.33 -0.13 3.99 3.57 -0.46 0.15 116.94 123.59 2krc h PHE 58 Ca -0.04 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.52 2krc h PHE 58 Cb 0.51 -0.06 -0.04 0.00 2.79 0.00 0.00 35.95 39.15 2krc h PHE 58 CO 0.03 0.09 -0.10 -0.92 -2.23 0.00 0.00 178.31 175.18 2krc h TYR 59 N 0.36 -0.24 0.30 0.41 5.03 -0.60 0.31 116.97 122.54 2krc h TYR 59 Ca 0.27 0.02 -0.00 0.00 2.58 0.00 0.00 58.73 61.59 2krc h TYR 59 Cb 0.31 0.13 -0.01 0.00 1.55 0.00 0.00 36.73 38.71 2krc h TYR 59 CO -0.17 -0.15 -0.23 1.15 -1.32 0.00 0.00 178.16 177.44 2krc h THR 60 N -0.11 0.52 -0.42 1.81 2.02 -0.22 0.74 112.91 117.25 2krc h THR 60 Ca 0.08 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.21 2krc h THR 60 Cb 0.23 0.52 -0.02 0.00 -1.74 0.00 0.00 68.15 67.14 2krc h THR 60 CO -0.19 0.00 0.04 -0.78 0.37 0.00 0.00 175.52 174.96 2krc h ASP 61 N -0.53 0.70 -0.13 4.18 1.82 -0.34 -1.27 116.42 120.85 2krc h ASP 61 Ca -0.02 -0.28 -0.01 0.00 -0.39 0.00 0.00 57.03 56.33 2krc h ASP 61 Cb 0.46 -0.19 -0.01 0.00 0.68 0.00 0.00 39.33 40.28 2krc h ASP 61 CO -0.01 0.80 0.05 0.25 -1.61 0.00 0.00 179.24 178.73 2krc h LEU 62 N 0.57 0.18 -0.51 2.28 5.85 -0.36 -2.91 115.31 120.41 2krc h LEU 62 Ca 0.13 -0.17 0.00 0.00 0.84 0.00 0.00 57.88 58.68 2krc h LEU 62 Cb 0.42 -0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.40 2krc h LEU 62 CO 0.01 0.30 0.00 0.59 -0.34 0.00 0.00 178.44 179.00 2krc n ASN 63 N -4.89 0.62 -3.37 1.25 5.03 0.25 -3.60 115.26 110.56 2krc n ASN 63 Ca -0.05 0.63 -0.26 0.00 0.87 0.00 0.00 54.58 55.77 2krc n ASN 63 Cb 0.12 -0.77 -0.08 0.00 -1.02 0.00 0.00 39.78 38.03 2krc n ASN 63 CO 0.00 0.00 0.00 2.30 -1.83 0.00 0.00 177.26 177.73 2krc n ILE 64 N -2.17 1.86 -3.98 2.41 -5.35 -0.50 -5.05 119.36 106.58 2krc n ILE 64 Ca 0.03 -5.03 -0.09 0.00 -0.27 0.00 0.00 62.75 57.39 2krc n ILE 64 Cb 0.26 -2.05 -0.11 0.00 -1.74 0.00 0.00 39.64 36.00 2krc n ILE 64 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 2krc s ASP 65 N -2.29 0.24 0.05 7.28 -1.08 -1.23 -4.85 116.67 114.79 2krc s ASP 65 Ca 0.39 -0.50 0.23 0.00 -0.52 0.00 0.00 52.55 52.15 2krc s ASP 65 Cb 0.16 0.11 0.94 0.00 -1.46 0.00 0.00 42.92 42.67 2krc s ASP 65 CO -0.03 -0.32 1.72 0.61 0.52 0.00 0.00 175.17 177.67 2krc n GLY 66 N 1.51 -1.32 0.44 2.66 0.00 -1.26 -3.15 105.19 104.06 2krc n GLY 66 Ca -0.23 -0.05 0.04 0.00 0.00 0.00 0.00 46.02 45.77 2krc n GLY 66 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2krc n ARG 67 N -1.67 2.15 -3.95 1.61 0.00 -1.26 -4.92 116.66 108.63 2krc n ARG 67 Ca 0.05 -1.66 -0.29 0.00 -0.00 0.00 0.00 57.85 55.95 2krc n ARG 67 Cb 0.28 -1.19 -0.16 0.00 0.00 0.00 0.00 32.46 31.39 2krc n ARG 67 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 2krc s PHE 68 N -0.92 2.01 -0.03 -0.14 0.08 -1.19 -1.34 117.98 116.45 2krc s PHE 68 Ca 0.15 -1.26 0.07 0.00 0.12 0.00 0.00 56.93 56.02 2krc s PHE 68 Cb 0.08 -1.47 -0.02 0.00 -0.57 0.00 0.00 43.02 41.05 2krc s PHE 68 CO 0.11 -0.66 -0.25 -0.48 -0.10 0.00 0.00 175.22 173.85 2krc s LEU 69 N 1.53 2.05 -0.05 -0.37 2.34 -1.20 -4.66 118.68 118.33 2krc s LEU 69 Ca 0.01 -0.46 -0.23 0.00 0.06 0.00 0.00 54.13 53.51 2krc s LEU 69 Cb -0.15 -1.29 -0.04 0.00 -0.56 0.00 0.00 46.19 44.15 2krc s LEU 69 CO -0.08 0.29 0.69 0.00 -1.06 0.00 0.00 176.35 176.18 2krc s ALA 70 N -0.46 3.36 0.00 1.48 0.00 -1.26 -1.17 121.76 123.71 2krc s ALA 70 Ca 0.06 0.13 0.00 0.00 0.00 0.00 0.00 51.96 52.15 2krc s ALA 70 Cb -0.11 -2.92 0.00 0.00 0.00 0.00 0.00 23.12 20.09 2krc s ALA 70 CO 0.00 -0.04 0.02 1.28 0.00 0.00 0.00 175.76 177.02 2krc n LEU 71 N 3.52 2.58 -0.06 0.00 4.32 -0.50 -4.78 117.00 122.07 2krc n LEU 71 Ca -0.02 0.02 -0.03 0.00 -0.02 0.00 0.00 56.01 55.96 2krc n LEU 71 Cb 0.51 0.00 -0.01 0.00 -1.62 0.00 0.00 43.42 42.30 2krc n LEU 71 CO 0.46 0.00 -0.21 0.28 -1.22 0.00 0.00 177.39 176.70 2krc h SER 72 N 0.00 0.00 0.00 -1.43 0.02 -1.95 -3.48 113.55 106.70 2krc h SER 72 Ca 0.00 -0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 2krc h SER 72 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 2krc h SER 72 CO 0.00 0.68 0.00 -0.90 -1.14 0.00 0.00 176.83 175.47 2krc n ASP 73 N -4.67 0.00 -0.11 3.07 5.75 -1.26 -4.99 116.55 114.34 2krc n ASP 73 Ca -0.05 0.00 -0.14 0.00 -0.01 0.00 0.00 54.79 54.59 2krc n ASP 73 Cb 0.18 0.02 -0.12 0.00 -1.03 0.00 0.00 41.12 40.17 2krc n ASP 73 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2krc n GLN 74 N -1.31 0.73 -2.44 0.11 10.64 -1.26 -4.96 117.38 118.88 2krc n GLN 74 Ca 0.00 0.09 -0.36 0.00 -1.83 0.00 0.00 57.00 54.90 2krc n GLN 74 Cb 0.00 -1.46 -0.03 0.00 -0.86 0.00 0.00 30.24 27.89 2krc n GLN 74 CO 0.00 0.00 0.00 0.95 -1.83 0.00 0.00 177.06 176.18 2krc s THR 75 N -2.45 3.53 0.10 -0.39 -4.23 -1.26 -1.23 115.64 109.71 2krc s THR 75 Ca -0.24 1.06 0.09 0.00 -1.18 0.00 0.00 61.69 61.42 2krc s THR 75 Cb 0.07 -3.49 -0.04 0.00 1.34 0.00 0.00 72.50 70.38 2krc s THR 75 CO 0.60 -0.10 -0.23 0.26 -0.54 0.00 0.00 174.62 174.60 2krc s TRP 76 N -1.76 1.97 0.04 3.99 0.52 0.13 -1.41 118.94 122.41 2krc s TRP 76 Ca 0.64 -0.40 0.05 0.00 0.02 0.00 0.00 56.10 56.41 2krc s TRP 76 Cb -0.22 -1.08 -0.02 0.00 -1.15 0.00 0.00 33.47 31.00 2krc s TRP 76 CO 0.26 0.24 -0.14 0.20 0.02 0.00 0.00 176.95 177.53 2krc s GLY 77 N -1.88 0.77 -0.13 0.98 0.00 -0.32 -0.24 107.32 106.50 2krc s GLY 77 Ca 0.09 -0.81 -0.28 0.00 0.00 0.00 0.00 44.72 43.72 2krc s GLY 77 CO 0.05 -0.79 0.94 -2.27 0.00 0.00 0.00 173.10 171.02 2krc s LEU 78 N -1.13 4.22 0.00 0.66 1.98 -1.26 -3.23 118.68 119.92 2krc s LEU 78 Ca 0.01 1.40 0.00 0.00 -2.89 0.00 0.00 54.13 52.65 2krc s LEU 78 Cb -0.08 -3.43 0.00 0.00 0.66 0.00 0.00 46.19 43.34 2krc s LEU 78 CO 0.01 -0.43 0.44 0.54 -1.89 0.00 0.00 176.35 175.02 2krc n ARG 79 N 5.07 0.76 0.11 1.98 1.74 -0.45 -3.39 116.66 122.47 2krc n ARG 79 Ca 0.07 0.00 0.12 0.00 -0.77 0.00 0.00 57.85 57.27 2krc n ARG 79 Cb 0.49 -1.34 0.19 0.00 -1.02 0.00 0.00 32.46 30.78 2krc n ARG 79 CO 0.00 0.00 0.00 0.77 -1.52 0.00 0.00 177.63 176.88 2krc h SER 80 N 0.28 0.00 -0.56 0.55 0.02 -1.85 -3.27 113.55 108.71 2krc h SER 80 Ca 0.00 -0.08 -0.27 0.00 -0.84 0.00 0.00 61.79 60.59 2krc h SER 80 Cb 0.44 0.00 -0.16 0.00 0.14 0.00 0.00 62.40 62.81 2krc h SER 80 CO 0.00 0.04 0.35 0.79 -1.14 0.00 0.00 176.83 176.87 2krc n TRP 81 N -2.44 1.75 -3.73 3.45 8.01 -1.22 -4.03 117.44 119.23 2krc n TRP 81 Ca 0.03 -1.20 -0.14 0.00 -1.31 0.00 0.00 57.50 54.89 2krc n TRP 81 Cb 0.48 -0.63 -0.09 0.00 -2.01 0.00 0.00 31.31 29.06 2krc n TRP 81 CO 0.00 0.00 0.00 -0.47 -1.01 0.00 0.00 177.69 176.21 2krc s TYR 82 N -1.95 -0.36 0.14 -5.99 5.04 -1.23 -5.13 117.35 107.88 2krc s TYR 82 Ca 0.33 0.76 -0.34 0.00 -2.44 0.00 0.00 57.07 55.37 2krc s TYR 82 Cb 0.28 0.15 -0.15 0.00 0.35 0.00 0.00 41.96 42.59 2krc s TYR 82 CO 0.07 -0.32 1.45 -0.35 -1.34 0.00 0.00 175.55 175.05 2krc n PRO 83 N 2.03 1.72 0.00 4.97 -0.04 -1.26 -4.72 135.00 137.69 2krc n PRO 83 Ca -0.17 0.62 0.00 0.00 -0.04 0.00 0.00 63.50 63.91 2krc n PRO 83 Cb 0.57 -2.31 0.00 0.00 -0.04 0.00 0.00 33.50 31.71 2krc n PRO 83 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 2krc n TYR 84 N 2.80 0.00 -0.11 0.54 4.01 -1.26 -5.03 117.16 118.11 2krc n TYR 84 Ca 0.17 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.91 2krc n TYR 84 Cb 0.25 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.28 2krc n TYR 84 CO 0.00 0.00 0.00 -0.40 -0.46 0.00 0.00 176.86 176.00 2krc n ASP 85 N -0.35 0.00 -4.04 7.72 5.68 -1.26 -5.12 116.55 119.18 2krc n ASP 85 Ca 0.00 0.00 -0.09 0.00 -0.50 0.00 0.00 54.79 54.20 2krc n ASP 85 Cb 0.00 0.00 -0.08 0.00 -1.14 0.00 0.00 41.12 39.90 2krc n ASP 85 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2krc s GLN 86 N 0.00 1.04 -0.36 0.11 0.00 -1.26 -4.88 119.66 114.30 2krc s GLN 86 Ca 0.00 -1.28 0.04 0.00 -0.00 0.00 0.00 55.36 54.12 2krc s GLN 86 Cb 0.00 0.31 0.19 0.00 0.00 0.00 0.00 33.01 33.51 2krc s GLN 86 CO 0.00 -0.34 0.69 -1.17 0.00 0.00 0.00 175.29 174.47 2krc s LEU 87 N -3.00 -1.36 -0.34 2.60 0.20 -1.26 -4.55 118.68 110.97 2krc s LEU 87 Ca 0.19 -0.40 0.00 0.00 0.69 0.00 0.00 54.13 54.61 2krc s LEU 87 Cb 0.05 1.77 0.00 0.00 -0.43 0.00 0.00 46.19 47.58 2krc s LEU 87 CO 0.00 -0.18 0.00 0.47 -0.29 0.00 0.00 176.35 176.35 2krc n ASP 88 N 4.64 -4.46 -4.47 3.68 9.92 -1.26 -4.96 116.55 119.65 2krc n ASP 88 Ca 0.09 0.08 -0.26 0.00 -0.53 0.00 0.00 54.79 54.16 2krc n ASP 88 Cb 0.57 -2.24 -0.11 0.00 -0.64 0.00 0.00 41.12 38.70 2krc n ASP 88 CO 0.00 0.00 0.00 -0.70 0.13 0.00 0.00 177.20 176.63 2krc s GLU 89 N -1.59 1.67 0.00 -1.24 2.56 -1.26 -5.03 118.70 113.81 2krc s GLU 89 Ca 0.00 -1.52 0.21 0.00 0.00 0.00 0.00 54.97 53.66 2krc s GLU 89 Cb 0.00 -1.90 0.51 0.00 2.00 0.00 0.00 34.13 34.74 2krc s GLU 89 CO 0.00 0.39 1.43 -0.85 -0.56 0.00 0.00 175.26 175.67 2krc n GLU 90 N 0.03 2.60 -0.04 4.30 0.28 -1.26 -4.53 120.64 122.02 2krc n GLU 90 Ca -0.11 -2.41 0.24 0.00 -0.16 0.00 0.00 57.16 54.72 2krc n GLU 90 Cb 0.57 -1.50 0.72 0.00 1.43 0.00 0.00 31.44 32.65 2krc n GLU 90 CO 0.00 0.00 0.00 1.79 -0.16 0.00 0.00 177.13 178.76 2krc h THR 91 N 4.03 0.46 0.00 3.84 1.35 -1.95 -3.09 112.91 117.54 2krc h THR 91 Ca 0.00 0.00 -0.17 0.00 -0.55 0.00 0.00 66.41 65.69 2krc h THR 91 Cb 0.94 0.58 -0.03 0.00 -1.73 0.00 0.00 68.15 67.92 2krc h THR 91 CO 0.00 0.00 -1.43 0.00 -0.25 0.00 0.00 175.52 173.84 2krc n GLN 92 N -3.97 0.54 -2.05 4.72 1.13 -1.26 -5.05 117.38 111.43 2krc n GLN 92 Ca 0.13 0.33 -0.01 0.00 -1.94 0.00 0.00 57.00 55.51 2krc n GLN 92 Cb 0.81 -1.53 0.00 0.00 0.11 0.00 0.00 30.24 29.63 2krc n GLN 92 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 2krc n LEU 93 N -4.42 -3.61 -1.53 1.08 4.77 -1.17 -4.76 117.00 107.37 2krc n LEU 93 Ca -0.28 -0.06 0.00 0.00 -0.03 0.00 0.00 56.01 55.64 2krc n LEU 93 Cb 0.61 -1.75 0.00 0.00 -2.33 0.00 0.00 43.42 39.96 2krc n LEU 93 CO 0.13 -0.32 -0.37 1.21 -1.33 0.00 0.00 177.39 176.71 2krc n GLU 94 N -1.41 -4.13 -3.14 3.23 0.00 -1.26 -4.83 120.64 109.11 2krc n GLU 94 Ca -0.00 3.00 -0.45 0.00 0.00 0.00 0.00 57.16 59.70 2krc n GLU 94 Cb 0.51 -3.24 -0.01 0.00 0.00 0.00 0.00 31.44 28.70 2krc n GLU 94 CO 0.00 0.00 0.00 -3.38 0.00 0.00 0.00 177.13 173.75 2krc s HIS 95 N -1.35 3.65 -1.97 4.31 -3.43 -1.26 -4.67 115.29 110.57 2krc s HIS 95 Ca 0.00 -2.04 0.27 0.00 -0.80 0.00 0.00 55.06 52.49 2krc s HIS 95 Cb 0.00 -4.06 0.81 0.00 -1.43 0.00 0.00 32.58 27.89 2krc s HIS 95 CO 0.00 -1.21 1.60 0.72 -2.00 0.00 0.00 174.74 173.85 2krc n HIS 96 N 4.75 0.00 -2.82 0.38 8.25 -1.26 -4.98 115.22 119.54 2krc n HIS 96 Ca 0.24 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.66 2krc n HIS 96 Cb 0.45 -0.09 0.01 0.00 1.12 0.00 0.00 29.99 31.48 2krc n HIS 96 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2krc n HIS 97 N -0.40 -3.05 -1.75 4.41 8.25 -1.26 -4.88 115.22 116.55 2krc n HIS 97 Ca 0.14 1.21 -0.43 0.00 -0.26 0.00 0.00 57.72 58.38 2krc n HIS 97 Cb 0.36 -3.90 -0.03 0.00 1.12 0.00 0.00 29.99 27.53 2krc n HIS 97 CO 0.00 0.00 0.00 -3.38 0.64 0.00 0.00 176.34 173.60 2krc s HIS 98 N -2.68 1.41 0.41 4.41 -3.43 -1.26 -4.96 115.29 109.19 2krc s HIS 98 Ca 0.14 0.35 0.07 0.00 -0.80 0.00 0.00 55.06 54.82 2krc s HIS 98 Cb -0.04 -4.03 0.01 0.00 -1.43 0.00 0.00 32.58 27.09 2krc s HIS 98 CO 0.70 -4.07 0.57 -1.01 -2.00 0.00 0.00 174.74 168.94 2krc s HIS 99 N 6.92 2.90 0.00 0.38 3.76 -1.26 -5.28 115.29 122.71 2krc s HIS 99 Ca 0.91 -0.30 0.00 0.00 -0.15 0.00 0.00 55.06 55.52 2krc s HIS 99 Cb -0.32 -2.32 0.00 0.00 1.11 0.00 0.00 32.58 31.05 2krc s HIS 99 CO 0.35 -0.36 0.36 -2.39 -0.85 0.00 0.00 174.74 171.85