#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjc h THR 10 N 0.00 0.00 0.04 3.41 1.35 -2.06 0.34 112.91 116.00 2kjc h THR 10 Ca 0.00 0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.86 2kjc h THR 10 Cb 0.00 0.22 0.00 0.00 -1.73 0.00 0.00 68.15 66.65 2kjc h THR 10 CO 0.00 0.00 -0.02 -0.78 -0.25 0.00 0.00 175.52 174.47 2kjc h ASP 11 N 0.00 -0.05 -0.22 5.36 1.82 -2.06 -3.17 116.42 118.09 2kjc h ASP 11 Ca 0.00 0.00 0.06 0.00 -0.39 0.00 0.00 57.03 56.71 2kjc h ASP 11 Cb 1.23 0.01 -0.01 0.00 0.68 0.00 0.00 39.33 41.25 2kjc h ASP 11 CO 0.00 0.20 0.18 0.71 -1.61 0.00 0.00 179.24 178.72 2kjc h THR 12 N -0.54 0.73 0.80 2.25 1.35 -1.55 -2.53 112.91 113.43 2kjc h THR 12 Ca -0.01 0.00 -0.04 0.00 -0.55 0.00 0.00 66.41 65.82 2kjc h THR 12 Cb 0.04 0.87 -0.00 0.00 -1.73 0.00 0.00 68.15 67.33 2kjc h THR 12 CO 0.01 0.00 -0.48 0.25 -0.25 0.00 0.00 175.52 175.05 2kjc h LEU 13 N 0.00 -1.21 -1.74 3.87 7.12 -1.12 -2.07 115.31 120.16 2kjc h LEU 13 Ca 0.10 0.07 0.13 0.00 0.13 0.00 0.00 57.88 58.31 2kjc h LEU 13 Cb 0.46 0.35 -0.02 0.00 -0.53 0.00 0.00 40.66 40.92 2kjc h LEU 13 CO -0.00 -0.75 0.59 -0.08 -0.13 0.00 0.00 178.44 178.07 2kjc h GLU 14 N -1.20 0.00 0.00 1.25 4.57 -1.42 0.91 114.58 118.69 2kjc h GLU 14 Ca -0.11 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.06 2kjc h GLU 14 Cb 0.96 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 29.54 2kjc h GLU 14 CO 0.12 0.00 -0.07 0.00 -1.18 0.00 0.00 179.01 177.88 2kjc h ARG 15 N 0.00 0.00 0.00 1.92 3.08 -1.35 -3.04 114.38 114.99 2kjc h ARG 15 Ca 0.21 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.26 2kjc h ARG 15 Cb 1.38 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.43 2kjc h ARG 15 CO -0.00 0.07 0.00 0.28 -1.07 0.00 0.00 179.97 179.24 2kjc h VAL 16 N 0.00 0.00 0.00 2.04 2.07 0.11 -3.04 116.25 117.43 2kjc h VAL 16 Ca -0.00 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.28 2kjc h VAL 16 Cb 0.99 1.10 -0.00 0.00 -1.52 0.00 0.00 31.29 31.86 2kjc h VAL 16 CO 0.01 0.00 -0.48 0.71 0.02 0.00 0.00 177.57 177.82 2kjc h THR 17 N 0.00 0.04 -1.51 2.57 1.35 -1.61 -3.39 112.91 110.36 2kjc h THR 17 Ca 0.00 -1.05 0.50 0.00 -0.55 0.00 0.00 66.41 65.31 2kjc h THR 17 Cb 0.26 0.09 -0.12 0.00 -1.73 0.00 0.00 68.15 66.65 2kjc h THR 17 CO 0.00 0.01 1.00 1.21 -0.25 0.00 0.00 175.52 177.50 2kjc n GLU 18 N -4.63 -0.03 -0.08 4.72 2.13 -1.18 0.18 120.64 121.76 2kjc n GLU 18 Ca -0.07 1.20 0.00 0.00 0.66 0.00 0.00 57.16 58.95 2kjc n GLU 18 Cb 0.25 -2.46 0.29 0.00 0.27 0.00 0.00 31.44 29.79 2kjc n GLU 18 CO 0.00 0.00 0.00 -0.84 -0.41 0.00 0.00 177.13 175.88 2kjc h ILE 19 N 0.00 1.18 0.03 6.31 3.07 -1.72 -0.81 117.51 125.57 2kjc h ILE 19 Ca 0.89 -0.58 -0.00 0.00 1.55 0.00 0.00 64.86 66.71 2kjc h ILE 19 Cb 3.04 0.62 0.00 0.00 -0.27 0.00 0.00 36.82 40.20 2kjc h ILE 19 CO -0.36 0.23 -0.01 -0.26 -1.05 0.00 0.00 178.15 176.70 2kjc h PHE 20 N 0.69 -0.03 -0.94 0.16 0.04 0.17 -3.31 116.94 113.72 2kjc h PHE 20 Ca 0.17 -0.00 0.27 0.00 2.80 0.00 0.00 57.97 61.21 2kjc h PHE 20 Cb 0.15 0.01 -0.04 0.00 2.20 0.00 0.00 35.95 38.27 2kjc h PHE 20 CO 0.01 0.05 0.76 0.87 -0.60 0.00 0.00 178.31 179.40 2kjc h LYS 21 N -1.01 0.00 -0.51 1.51 1.79 -1.43 0.45 116.57 117.38 2kjc h LYS 21 Ca -0.00 0.00 0.15 0.00 -2.18 0.00 0.00 60.65 58.61 2kjc h LYS 21 Cb 0.10 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.73 2kjc h LYS 21 CO 0.01 0.00 0.49 0.00 -1.08 0.00 0.00 179.45 178.86 2kjc h ALA 22 N 1.37 2.28 0.00 3.86 0.00 -1.22 0.92 119.26 126.46 2kjc h ALA 22 Ca 0.45 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.34 2kjc h ALA 22 Cb 1.96 0.04 0.00 0.00 0.00 0.00 0.00 17.79 19.79 2kjc h ALA 22 CO -0.00 -0.75 -1.11 1.28 0.00 0.00 0.00 179.25 178.67 2kjc n LEU 23 N -3.84 0.63 -3.88 0.00 4.32 0.16 -4.76 117.00 109.62 2kjc n LEU 23 Ca 0.10 0.15 -0.30 0.00 -0.02 0.00 0.00 56.01 55.94 2kjc n LEU 23 Cb 0.69 -0.08 -0.10 0.00 -1.62 0.00 0.00 43.42 42.31 2kjc n LEU 23 CO 0.30 -0.07 1.25 0.61 -1.22 0.00 0.00 177.39 178.26 2kjc n GLY 24 N 1.28 0.16 3.43 -0.72 0.00 0.32 -4.26 105.19 105.38 2kjc n GLY 24 Ca 0.00 -0.51 0.02 0.00 0.00 0.00 0.00 46.02 45.53 2kjc n GLY 24 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kjc s ASP 25 N 6.80 -0.34 0.49 1.61 -1.08 -1.26 -5.04 116.67 117.85 2kjc s ASP 25 Ca 0.64 0.48 0.23 0.00 -0.52 0.00 0.00 52.55 53.38 2kjc s ASP 25 Cb 0.07 1.31 1.27 0.00 -1.46 0.00 0.00 42.92 44.11 2kjc s ASP 25 CO 0.26 -0.07 1.93 0.22 0.52 0.00 0.00 175.17 178.02 2kjc h TYR 26 N 6.72 0.22 0.21 -5.34 5.03 -2.00 -1.25 116.97 120.55 2kjc h TYR 26 Ca -0.19 0.01 -0.33 0.00 2.58 0.00 0.00 58.73 60.80 2kjc h TYR 26 Cb 1.14 -0.07 0.02 0.00 1.55 0.00 0.00 36.73 39.37 2kjc h TYR 26 CO 0.19 0.07 -1.54 -2.95 -1.32 0.00 0.00 178.16 172.61 2kjc h ASN 27 N 0.18 0.68 0.39 -2.11 7.08 -1.96 -3.17 115.58 116.68 2kjc h ASN 27 Ca 0.36 -0.82 -0.17 0.00 -3.08 0.00 0.00 56.30 52.59 2kjc h ASN 27 Cb 1.16 -0.22 -0.01 0.00 -2.08 0.00 0.00 38.32 37.17 2kjc h ASN 27 CO -0.06 1.66 -0.69 0.03 -2.08 0.00 0.00 177.43 176.29 2kjc h ARG 28 N 0.12 0.26 -0.07 4.14 3.08 -1.73 -3.15 114.38 117.03 2kjc h ARG 28 Ca -0.27 -0.21 -0.20 0.00 0.07 0.00 0.00 59.98 59.37 2kjc h ARG 28 Cb 2.11 0.04 0.00 0.00 0.08 0.00 0.00 29.97 32.21 2kjc h ARG 28 CO 0.23 0.85 -0.80 0.97 -1.07 0.00 0.00 179.97 180.15 2kjc h ILE 29 N 0.18 1.36 -0.14 2.04 6.09 -1.38 -2.98 117.51 122.68 2kjc h ILE 29 Ca -0.02 -2.18 -0.14 0.00 -1.37 0.00 0.00 64.86 61.15 2kjc h ILE 29 Cb 1.24 2.16 -0.01 0.00 0.47 0.00 0.00 36.82 40.68 2kjc h ILE 29 CO 0.11 0.66 -0.50 -0.09 -3.07 0.00 0.00 178.15 175.26 2kjc h ARG 30 N 0.32 0.39 0.00 2.19 2.43 -1.59 -2.79 114.38 115.33 2kjc h ARG 30 Ca -0.05 -0.23 -0.06 0.00 -0.81 0.00 0.00 59.98 58.83 2kjc h ARG 30 Cb 1.40 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.96 2kjc h ARG 30 CO 0.14 0.81 -0.28 -0.84 -1.51 0.00 0.00 179.97 178.29 2kjc h ILE 31 N 0.31 0.59 -0.26 1.20 3.07 -1.59 -2.93 117.51 117.89 2kjc h ILE 31 Ca 0.01 -1.42 -0.12 0.00 1.55 0.00 0.00 64.86 64.88 2kjc h ILE 31 Cb 1.00 1.98 -0.01 0.00 -0.27 0.00 0.00 36.82 39.51 2kjc h ILE 31 CO 0.09 0.28 -0.33 -0.03 -1.05 0.00 0.00 178.15 177.10 2kjc h MET 32 N 0.00 0.56 0.00 0.16 4.05 -1.34 -2.48 114.93 115.88 2kjc h MET 32 Ca -0.00 -0.25 -0.06 0.00 -0.28 0.00 0.00 59.70 59.11 2kjc h MET 32 Cb 0.95 -0.01 -0.01 0.00 -0.80 0.00 0.00 31.60 31.73 2kjc h MET 32 CO 0.04 0.82 -0.27 1.49 0.23 0.00 0.00 176.91 179.21 2kjc h GLU 33 N 0.47 0.00 0.30 0.39 4.81 -1.36 -2.79 114.58 116.40 2kjc h GLU 33 Ca 0.05 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.27 2kjc h GLU 33 Cb 0.80 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.19 2kjc h GLU 33 CO 0.07 0.27 -0.14 1.25 -0.73 0.00 0.00 179.01 179.72 2kjc h LEU 34 N 0.00 -0.34 -1.27 1.64 7.12 -1.45 -3.10 115.31 117.92 2kjc h LEU 34 Ca -0.00 0.01 0.00 0.00 0.13 0.00 0.00 57.88 58.02 2kjc h LEU 34 Cb 0.57 0.09 0.00 0.00 -0.53 0.00 0.00 40.66 40.78 2kjc h LEU 34 CO 0.04 0.09 0.41 -0.07 -0.13 0.00 0.00 178.44 178.78 2kjc h LEU 35 N -1.08 0.00 0.15 2.25 3.38 -1.46 -1.82 115.31 116.73 2kjc h LEU 35 Ca -0.04 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.92 2kjc h LEU 35 Cb 0.31 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.06 2kjc h LEU 35 CO 0.07 0.00 -0.07 0.28 0.09 0.00 0.00 178.44 178.81 2kjc h SER 36 N 0.00 -0.17 -0.91 -0.43 0.02 -1.45 -3.33 113.55 107.29 2kjc h SER 36 Ca 0.00 0.01 0.13 0.00 -0.84 0.00 0.00 61.79 61.09 2kjc h SER 36 Cb 0.82 0.04 -0.07 0.00 0.14 0.00 0.00 62.40 63.33 2kjc h SER 36 CO 0.00 0.05 0.58 -0.37 -1.14 0.00 0.00 176.83 175.96 2kjc h VAL 37 N -0.54 0.87 -1.60 2.27 -1.51 -1.29 -3.44 116.25 111.01 2kjc h VAL 37 Ca -0.02 -0.26 0.10 0.00 -1.23 0.00 0.00 66.70 65.28 2kjc h VAL 37 Cb 0.15 0.03 -0.22 0.00 -2.13 0.00 0.00 31.29 29.12 2kjc h VAL 37 CO 0.03 0.14 0.57 -0.94 -1.23 0.00 0.00 177.57 176.14 2kjc s SER 38 N -5.78 -0.35 1.09 4.19 1.04 -0.76 -5.14 113.70 107.98 2kjc s SER 38 Ca -0.10 0.34 -0.13 0.00 0.48 0.00 0.00 55.95 56.54 2kjc s SER 38 Cb 0.22 0.29 0.24 0.00 0.10 0.00 0.00 66.02 66.87 2kjc s SER 38 CO 0.79 -0.35 1.06 -1.61 0.98 0.00 0.00 173.24 174.11 2kjc s GLU 39 N -1.31 -0.31 -0.15 4.02 2.02 -1.26 -3.65 118.70 118.07 2kjc s GLU 39 Ca -0.00 0.65 -0.23 0.00 0.02 0.00 0.00 54.97 55.40 2kjc s GLU 39 Cb -0.01 -1.64 0.06 0.00 0.10 0.00 0.00 34.13 32.64 2kjc s GLU 39 CO 0.00 -3.26 0.59 0.00 0.02 0.00 0.00 175.26 172.61 2kjc s ALA 40 N -2.72 -1.49 0.87 5.21 0.00 -1.25 -4.93 121.76 117.45 2kjc s ALA 40 Ca 0.67 1.41 -0.13 0.00 0.00 0.00 0.00 51.96 53.91 2kjc s ALA 40 Cb -0.22 -0.56 0.12 0.00 0.00 0.00 0.00 23.12 22.47 2kjc s ALA 40 CO 0.61 -0.31 1.21 0.45 0.00 0.00 0.00 175.76 177.72 2kjc s SER 41 N -0.35 3.93 0.08 0.00 0.15 -1.26 -3.80 113.70 112.44 2kjc s SER 41 Ca -0.05 0.67 -0.31 0.00 0.70 0.00 0.00 55.95 56.96 2kjc s SER 41 Cb -0.03 -1.06 -0.18 0.00 -1.71 0.00 0.00 66.02 63.05 2kjc s SER 41 CO 0.04 -2.26 1.64 1.62 1.20 0.00 0.00 173.24 175.48 2kjc h VAL 42 N -1.31 0.41 0.00 4.45 3.04 -2.00 -1.97 116.25 118.87 2kjc h VAL 42 Ca -0.46 0.00 -0.00 0.00 -1.01 0.00 0.00 66.70 65.23 2kjc h VAL 42 Cb 1.31 0.41 -0.00 0.00 -2.01 0.00 0.00 31.29 30.99 2kjc h VAL 42 CO 0.58 0.00 -0.01 1.23 -1.01 0.00 0.00 177.57 178.36 2kjc h GLY 43 N -0.78 0.00 1.39 3.17 0.00 -1.95 -3.25 103.07 101.65 2kjc h GLY 43 Ca -0.07 0.00 -0.25 0.00 0.00 0.00 0.00 47.33 47.01 2kjc h GLY 43 CO 0.10 0.00 -1.00 0.84 0.00 0.00 0.00 176.54 176.49 2kjc h HIS 44 N 0.00 0.81 0.00 5.60 6.17 -1.87 -3.16 115.15 122.70 2kjc h HIS 44 Ca -0.00 -0.45 0.00 0.00 0.71 0.00 0.00 60.37 60.63 2kjc h HIS 44 Cb 0.73 -0.09 0.00 0.00 2.52 0.00 0.00 27.41 30.57 2kjc h HIS 44 CO 0.00 1.27 0.00 1.51 0.71 0.00 0.00 177.93 181.42 2kjc n ILE 45 N -3.79 0.54 0.40 6.26 3.06 -0.76 -3.69 119.36 121.38 2kjc n ILE 45 Ca -0.09 -0.11 -0.19 0.00 -2.50 0.00 0.00 62.75 59.87 2kjc n ILE 45 Cb 0.86 -0.69 -0.09 0.00 0.54 0.00 0.00 39.64 40.26 2kjc n ILE 45 CO 0.00 0.00 0.00 -1.28 -2.50 0.00 0.00 176.55 172.77 2kjc h SER 46 N 0.00 -0.93 0.00 9.51 0.87 -1.58 -1.69 113.55 119.73 2kjc h SER 46 Ca 0.00 0.04 0.00 0.00 -1.23 0.00 0.00 61.79 60.60 2kjc h SER 46 Cb 0.60 0.25 0.00 0.00 -0.44 0.00 0.00 62.40 62.81 2kjc h SER 46 CO 0.00 -0.63 0.09 -0.74 -0.53 0.00 0.00 176.83 175.02 2kjc h HIS 47 N -1.02 0.00 0.00 2.24 -0.00 -1.70 0.59 115.15 115.25 2kjc h HIS 47 Ca -0.10 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.27 2kjc h HIS 47 Cb 0.80 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 28.21 2kjc h HIS 47 CO -0.05 0.00 0.00 0.94 -0.00 0.00 0.00 177.93 178.82 2kjc n GLN 48 N -2.96 0.64 0.00 5.26 -0.06 -0.64 -3.05 117.38 116.57 2kjc n GLN 48 Ca -0.03 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.97 2kjc n GLN 48 Cb 0.15 -1.34 0.00 0.00 -4.06 0.00 0.00 30.24 24.99 2kjc n GLN 48 CO 0.00 0.00 0.00 -0.11 -0.20 0.00 0.00 177.06 176.75 2kjc n LEU 49 N -0.84 0.00 -3.08 1.69 0.00 0.66 -5.09 117.00 110.34 2kjc n LEU 49 Ca 0.10 0.00 -0.16 0.00 0.00 0.00 0.00 56.01 55.95 2kjc n LEU 49 Cb 0.05 0.00 0.02 0.00 0.00 0.00 0.00 43.42 43.48 2kjc n LEU 49 CO 0.08 0.12 -0.18 -3.20 0.00 0.00 0.00 177.39 174.21 2kjc n ASN 50 N 0.00 -7.04 -0.78 1.96 5.15 0.17 -5.02 115.26 109.70 2kjc n ASN 50 Ca 0.00 0.42 0.00 0.00 -0.60 0.00 0.00 54.58 54.40 2kjc n ASN 50 Cb 0.16 -3.81 0.00 0.00 -0.53 0.00 0.00 39.78 35.60 2kjc n ASN 50 CO 0.00 0.00 0.00 -0.11 1.40 0.00 0.00 177.26 178.55 2kjc n LEU 51 N 0.03 0.00 -4.86 1.20 7.94 -1.24 -5.02 117.00 115.06 2kjc n LEU 51 Ca 0.02 0.00 -0.32 0.00 -1.11 0.00 0.00 56.01 54.61 2kjc n LEU 51 Cb 0.48 0.00 -0.05 0.00 0.53 0.00 0.00 43.42 44.38 2kjc n LEU 51 CO 0.46 0.00 0.46 -0.55 -1.11 0.00 0.00 177.39 176.64 2kjc s SER 52 N -0.34 6.68 0.47 1.96 0.15 -1.26 -4.82 113.70 116.54 2kjc s SER 52 Ca 0.00 1.27 0.26 0.00 0.70 0.00 0.00 55.95 58.18 2kjc s SER 52 Cb 0.00 -2.37 0.65 0.00 -1.71 0.00 0.00 66.02 62.59 2kjc s SER 52 CO 0.00 -0.32 1.72 1.56 1.20 0.00 0.00 173.24 177.41 2kjc h GLN 53 N 1.76 0.00 0.00 5.44 4.20 -1.98 -3.13 115.11 121.41 2kjc h GLN 53 Ca -0.48 0.00 -0.13 0.00 0.06 0.00 0.00 58.65 58.10 2kjc h GLN 53 Cb 1.18 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.94 2kjc h GLN 53 CO 0.64 0.03 -0.64 0.66 -0.67 0.00 0.00 178.83 178.85 2kjc h SER 54 N 0.00 0.00 -0.19 1.46 4.64 -1.98 -1.53 113.55 115.95 2kjc h SER 54 Ca -0.00 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.24 2kjc h SER 54 Cb 0.86 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.95 2kjc h SER 54 CO 0.00 0.64 -0.21 0.78 -0.87 0.00 0.00 176.83 177.18 2kjc h ASN 55 N 0.00 0.51 0.01 4.97 2.35 -1.95 -2.69 115.58 118.78 2kjc h ASN 55 Ca -0.01 -0.48 -0.26 0.00 -0.55 0.00 0.00 56.30 54.99 2kjc h ASN 55 Cb 1.25 -0.14 0.02 0.00 0.05 0.00 0.00 38.32 39.49 2kjc h ASN 55 CO 0.08 0.89 -1.04 -0.37 -1.65 0.00 0.00 177.43 175.35 2kjc h VAL 56 N 0.14 1.29 -0.56 2.81 -1.51 -1.63 -3.14 116.25 113.65 2kjc h VAL 56 Ca 0.03 -2.26 0.12 0.00 -1.23 0.00 0.00 66.70 63.37 2kjc h VAL 56 Cb 0.75 2.43 -0.03 0.00 -2.13 0.00 0.00 31.29 32.31 2kjc h VAL 56 CO 0.05 0.70 0.39 0.28 -1.23 0.00 0.00 177.57 177.75 2kjc h SER 57 N 0.35 0.19 -0.02 4.19 0.02 -1.33 0.25 113.55 117.20 2kjc h SER 57 Ca -0.13 0.01 -0.12 0.00 -0.84 0.00 0.00 61.79 60.70 2kjc h SER 57 Cb 1.70 -0.03 -0.01 0.00 0.14 0.00 0.00 62.40 64.19 2kjc h SER 57 CO 0.20 0.11 -0.38 0.45 -1.14 0.00 0.00 176.83 176.07 2kjc h HIS 58 N 0.21 0.62 0.11 3.45 -0.00 -1.43 -3.20 115.15 114.91 2kjc h HIS 58 Ca 0.27 -0.17 -0.01 0.00 -0.00 0.00 0.00 60.37 60.46 2kjc h HIS 58 Cb 0.76 -0.14 0.00 0.00 -0.00 0.00 0.00 27.41 28.04 2kjc h HIS 58 CO -0.00 0.83 -0.05 1.96 -0.00 0.00 0.00 177.93 180.67 2kjc h GLN 59 N 0.44 -0.14 -1.26 2.45 1.08 -0.51 -2.84 115.11 114.33 2kjc h GLN 59 Ca 0.04 0.01 0.36 0.00 -1.45 0.00 0.00 58.65 57.62 2kjc h GLN 59 Cb 0.86 0.03 -0.07 0.00 -0.05 0.00 0.00 27.48 28.25 2kjc h GLN 59 CO 0.07 0.11 0.88 -0.07 -0.95 0.00 0.00 178.83 178.88 2kjc h LEU 60 N -0.39 0.12 -0.32 1.46 3.38 -1.41 0.51 115.31 118.65 2kjc h LEU 60 Ca -0.01 0.03 -0.12 0.00 0.09 0.00 0.00 57.88 57.87 2kjc h LEU 60 Cb 0.32 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.08 2kjc h LEU 60 CO 0.02 -0.00 -0.25 0.11 0.09 0.00 0.00 178.44 178.41 2kjc h LYS 61 N 0.09 0.74 0.56 1.13 1.79 -1.54 -2.05 116.57 117.29 2kjc h LYS 61 Ca 0.64 -0.37 -0.03 0.00 -2.18 0.00 0.00 60.65 58.72 2kjc h LYS 61 Cb 2.31 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 32.97 2kjc h LYS 61 CO -0.11 0.98 -0.27 -0.07 -1.08 0.00 0.00 179.45 178.91 2kjc h LEU 62 N 0.51 -0.63 -1.75 2.94 3.38 0.04 -2.24 115.31 117.55 2kjc h LEU 62 Ca 0.06 -0.01 0.13 0.00 0.09 0.00 0.00 57.88 58.15 2kjc h LEU 62 Cb 0.81 0.16 -0.03 0.00 0.09 0.00 0.00 40.66 41.69 2kjc h LEU 62 CO 0.07 -0.40 0.41 -0.07 0.09 0.00 0.00 178.44 178.54 2kjc h LEU 63 N -0.83 0.24 -1.36 1.67 4.07 -1.45 0.21 115.31 117.87 2kjc h LEU 63 Ca -0.08 0.01 -0.06 0.00 0.08 0.00 0.00 57.88 57.83 2kjc h LEU 63 Cb 0.61 -0.04 -0.01 0.00 1.08 0.00 0.00 40.66 42.30 2kjc h LEU 63 CO 0.13 0.13 -0.29 0.50 -1.08 0.00 0.00 178.44 177.83 2kjc h LYS 64 N 0.26 0.05 -0.50 1.13 3.64 -0.93 -2.01 116.57 118.22 2kjc h LYS 64 Ca 0.29 -0.02 -0.12 0.00 -1.27 0.00 0.00 60.65 59.53 2kjc h LYS 64 Cb 0.78 -0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.57 2kjc h LYS 64 CO -0.06 0.34 -0.15 0.66 -2.27 0.00 0.00 179.45 177.96 2kjc h SER 65 N 0.05 0.97 -0.02 4.20 4.64 0.00 -2.84 113.55 120.55 2kjc h SER 65 Ca 0.01 -0.33 -0.01 0.00 -0.47 0.00 0.00 61.79 60.98 2kjc h SER 65 Cb 0.53 -0.26 -0.01 0.00 -0.31 0.00 0.00 62.40 62.35 2kjc h SER 65 CO 0.04 1.11 0.01 0.52 -0.87 0.00 0.00 176.83 177.64 2kjc n VAL 66 N -4.13 1.56 -0.55 0.95 0.31 -1.03 -4.73 118.33 110.70 2kjc n VAL 66 Ca 0.01 -0.30 -0.02 0.00 -0.01 0.00 0.00 64.34 64.03 2kjc n VAL 66 Cb 0.42 -1.25 -0.01 0.00 -0.91 0.00 0.00 33.84 32.09 2kjc n VAL 66 CO 0.00 0.00 0.00 1.57 -1.32 0.00 0.00 176.83 177.08 2kjc n HIS 67 N 0.99 -0.12 -3.99 3.52 -0.00 -1.07 -4.87 115.22 109.68 2kjc n HIS 67 Ca 0.01 0.00 -0.34 0.00 0.46 0.00 0.00 57.72 57.85 2kjc n HIS 67 Cb 0.51 -1.25 -0.06 0.00 -0.12 0.00 0.00 29.99 29.07 2kjc n HIS 67 CO 0.00 0.00 0.00 -1.17 0.46 0.00 0.00 176.34 175.63 2kjc s LEU 68 N -0.59 4.18 0.61 0.27 2.96 -0.79 -4.97 118.68 120.35 2kjc s LEU 68 Ca 0.00 0.30 0.00 0.00 -0.22 0.00 0.00 54.13 54.21 2kjc s LEU 68 Cb 0.00 -2.33 0.00 0.00 0.50 0.00 0.00 46.19 44.36 2kjc s LEU 68 CO 0.00 0.31 0.00 0.52 -1.32 0.00 0.00 176.35 175.86 2kjc n VAL 69 N 1.35 -1.71 -3.49 1.68 0.31 -1.26 -2.73 118.33 112.48 2kjc n VAL 69 Ca -0.14 1.15 -0.11 0.00 -0.01 0.00 0.00 64.34 65.22 2kjc n VAL 69 Cb 0.53 -1.82 -0.03 0.00 -0.91 0.00 0.00 33.84 31.62 2kjc n VAL 69 CO 0.00 0.00 0.00 -1.59 -1.32 0.00 0.00 176.83 173.92 2kjc s LYS 70 N -4.79 0.98 0.10 5.55 -2.85 -1.25 -4.50 119.74 112.97 2kjc s LYS 70 Ca 0.00 -0.23 0.05 0.00 -1.00 0.00 0.00 55.97 54.79 2kjc s LYS 70 Cb 0.00 0.45 -0.04 0.00 -2.06 0.00 0.00 37.83 36.18 2kjc s LYS 70 CO 0.00 -0.40 -0.02 0.00 0.10 0.00 0.00 175.35 175.03 2kjc s ALA 71 N -2.84 3.22 -0.19 0.59 0.00 -1.26 -3.75 121.76 117.53 2kjc s ALA 71 Ca 0.01 -1.16 -0.04 0.00 0.00 0.00 0.00 51.96 50.77 2kjc s ALA 71 Cb -0.01 -1.12 0.09 0.00 0.00 0.00 0.00 23.12 22.08 2kjc s ALA 71 CO -0.07 0.68 0.29 0.21 0.00 0.00 0.00 175.76 176.87 2kjc s LYS 72 N -2.32 0.23 0.52 0.00 2.20 -1.18 -5.08 119.74 114.09 2kjc s LYS 72 Ca 0.25 0.53 -0.23 0.00 -0.36 0.00 0.00 55.97 56.16 2kjc s LYS 72 Cb -0.11 -0.52 -0.06 0.00 -1.51 0.00 0.00 37.83 35.62 2kjc s LYS 72 CO 0.17 -0.50 1.39 0.50 -0.36 0.00 0.00 175.35 176.56 2kjc s ARG 73 N 2.43 3.31 -0.29 4.03 3.00 -1.26 -3.95 118.95 126.22 2kjc s ARG 73 Ca 0.06 2.33 0.02 0.00 -1.00 0.00 0.00 55.73 57.14 2kjc s ARG 73 Cb -0.14 -2.40 0.16 0.00 0.00 0.00 0.00 34.95 32.58 2kjc s ARG 73 CO -0.12 -1.09 0.42 -1.14 0.00 0.00 0.00 175.30 173.38 2kjc s GLN 74 N -2.75 0.43 7.30 5.12 -0.44 -1.20 -4.96 119.66 123.16 2kjc s GLN 74 Ca 0.68 0.18 0.00 0.00 -2.50 0.00 0.00 55.36 53.72 2kjc s GLN 74 Cb -0.42 -0.26 0.00 0.00 -1.64 0.00 0.00 33.01 30.69 2kjc s GLN 74 CO 0.52 -1.02 0.00 0.41 0.50 0.00 0.00 175.29 175.69 2kjc n GLY 75 N 5.36 2.11 0.04 2.59 0.00 -1.26 -3.46 105.19 110.57 2kjc n GLY 75 Ca 0.01 -0.37 -0.03 0.00 0.00 0.00 0.00 46.02 45.63 2kjc n GLY 75 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2kjc n GLN 76 N 7.88 2.43 -3.28 1.61 6.02 -1.26 -5.02 117.38 125.76 2kjc n GLN 76 Ca 0.00 -0.01 -0.33 0.00 -0.01 0.00 0.00 57.00 56.65 2kjc n GLN 76 Cb 0.00 -1.22 -0.06 0.00 1.02 0.00 0.00 30.24 29.99 2kjc n GLN 76 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 2kjc s SER 77 N -3.95 6.73 -0.53 1.08 0.01 -1.22 -5.05 113.70 110.76 2kjc s SER 77 Ca -0.04 1.11 -0.18 0.00 1.31 0.00 0.00 55.95 58.15 2kjc s SER 77 Cb 0.03 -2.30 0.09 0.00 0.21 0.00 0.00 66.02 64.04 2kjc s SER 77 CO 0.35 -0.11 0.56 -0.04 0.41 0.00 0.00 173.24 174.41 2kjc s MET 78 N -2.77 3.04 0.04 12.44 -1.94 -1.26 -3.22 119.30 125.62 2kjc s MET 78 Ca 0.49 -1.28 -0.23 0.00 -1.71 0.00 0.00 55.69 52.96 2kjc s MET 78 Cb -0.11 -4.19 -0.06 0.00 2.01 0.00 0.00 34.83 32.48 2kjc s MET 78 CO 0.19 -1.28 0.69 0.42 -0.01 0.00 0.00 175.02 175.04 2kjc s ILE 79 N 2.20 4.75 0.17 2.53 1.09 -1.25 -4.15 121.20 126.53 2kjc s ILE 79 Ca 0.09 1.47 0.10 0.00 -1.10 0.00 0.00 60.65 61.21 2kjc s ILE 79 Cb -0.24 -4.04 -0.04 0.00 -1.06 0.00 0.00 42.46 37.08 2kjc s ILE 79 CO 0.07 0.42 -0.20 -0.31 -0.10 0.00 0.00 174.94 174.82 2kjc s TYR 80 N -0.32 2.41 0.13 3.97 1.51 -1.25 -3.13 117.35 120.68 2kjc s TYR 80 Ca 0.35 -0.32 -0.05 0.00 -1.01 0.00 0.00 57.07 56.04 2kjc s TYR 80 Cb -0.20 -1.22 0.02 0.00 -0.11 0.00 0.00 41.96 40.45 2kjc s TYR 80 CO 0.21 0.46 0.26 -1.13 -1.11 0.00 0.00 175.55 174.24 2kjc n SER 81 N 0.41 -0.75 -4.77 2.29 3.41 -1.25 -3.92 113.62 109.04 2kjc n SER 81 Ca -0.13 -1.54 -0.33 0.00 -0.26 0.00 0.00 58.87 56.61 2kjc n SER 81 Cb 0.55 1.25 0.06 0.00 -0.26 0.00 0.00 64.21 65.81 2kjc n SER 81 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2kjc s LEU 82 N 0.00 3.30 0.22 1.04 2.01 -1.26 -3.88 118.68 120.10 2kjc s LEU 82 Ca 0.06 1.95 -0.06 0.00 0.01 0.00 0.00 54.13 56.09 2kjc s LEU 82 Cb -0.02 -4.54 0.18 0.00 0.01 0.00 0.00 46.19 41.83 2kjc s LEU 82 CO 0.04 -1.72 1.70 -0.78 1.01 0.00 0.00 176.35 176.60 2kjc h ASP 83 N -0.25 0.94 -2.11 2.29 1.82 -1.92 -3.44 116.42 113.76 2kjc h ASP 83 Ca -0.46 -0.24 0.06 0.00 -0.39 0.00 0.00 57.03 56.00 2kjc h ASP 83 Cb 1.24 -0.25 -0.01 0.00 0.68 0.00 0.00 39.33 40.99 2kjc h ASP 83 CO 0.53 0.98 0.33 -0.67 -1.61 0.00 0.00 179.24 178.81 2kjc n ASP 84 N -4.20 -1.36 -0.22 2.28 2.03 -1.26 -4.99 116.55 108.83 2kjc n ASP 84 Ca 0.03 -1.81 0.03 0.00 0.52 0.00 0.00 54.79 53.56 2kjc n ASP 84 Cb 0.31 2.24 0.13 0.00 -0.72 0.00 0.00 41.12 43.08 2kjc n ASP 84 CO 0.00 0.00 0.00 2.30 -1.92 0.00 0.00 177.20 177.58 2kjc n ILE 85 N -0.46 0.15 0.00 5.18 -5.35 -1.26 -4.13 119.36 113.49 2kjc n ILE 85 Ca -0.03 -0.16 0.00 0.00 -0.27 0.00 0.00 62.75 62.29 2kjc n ILE 85 Cb 0.41 0.06 0.00 0.00 -1.74 0.00 0.00 39.64 38.37 2kjc n ILE 85 CO 0.00 0.00 0.00 1.41 -1.76 0.00 0.00 176.55 176.20 2kjc n HIS 86 N -0.18 0.00 0.32 4.28 8.25 -1.26 -3.98 115.22 122.65 2kjc n HIS 86 Ca 0.06 0.00 0.07 0.00 -0.26 0.00 0.00 57.72 57.59 2kjc n HIS 86 Cb 0.11 0.00 0.37 0.00 1.12 0.00 0.00 29.99 31.59 2kjc n HIS 86 CO 0.00 0.00 0.00 -0.39 0.64 0.00 0.00 176.34 176.59 2kjc h VAL 87 N 0.00 0.00 0.35 1.59 -1.51 -2.00 0.13 116.25 114.80 2kjc h VAL 87 Ca 0.00 0.00 -0.02 0.00 -1.23 0.00 0.00 66.70 65.45 2kjc h VAL 87 Cb 0.00 0.30 0.00 0.00 -2.13 0.00 0.00 31.29 29.46 2kjc h VAL 87 CO 0.00 0.00 -0.17 0.00 -1.23 0.00 0.00 177.57 176.17 2kjc h ALA 88 N 0.61 -0.47 -0.42 5.19 0.00 -1.72 -2.71 119.26 119.75 2kjc h ALA 88 Ca 0.00 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 54.82 2kjc h ALA 88 Cb 1.37 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 19.31 2kjc h ALA 88 CO 0.00 -0.76 0.24 1.79 0.00 0.00 0.00 179.25 180.52 2kjc h THR 89 N -0.48 1.03 -1.00 0.00 1.35 -0.87 -1.99 112.91 110.96 2kjc h THR 89 Ca -0.05 -0.17 0.28 0.00 -0.55 0.00 0.00 66.41 65.93 2kjc h THR 89 Cb 0.37 0.51 -0.14 0.00 -1.73 0.00 0.00 68.15 67.16 2kjc h THR 89 CO 0.08 0.09 0.58 -0.03 -0.25 0.00 0.00 175.52 175.99 2kjc h MET 90 N 0.48 0.44 -0.05 4.72 -1.53 -1.51 0.20 114.93 117.69 2kjc h MET 90 Ca 0.17 -0.03 -0.00 0.00 -3.44 0.00 0.00 59.70 56.40 2kjc h MET 90 Cb 0.02 -0.10 -0.00 0.00 -0.55 0.00 0.00 31.60 30.97 2kjc h MET 90 CO -0.08 0.29 0.03 1.25 0.14 0.00 0.00 176.91 178.53 2kjc h LEU 91 N 0.45 0.06 0.88 3.39 5.85 -1.04 -2.99 115.31 121.91 2kjc h LEU 91 Ca 0.69 -0.07 -0.04 0.00 0.84 0.00 0.00 57.88 59.29 2kjc h LEU 91 Cb 1.44 -0.01 0.01 0.00 0.37 0.00 0.00 40.66 42.47 2kjc h LEU 91 CO -0.54 0.12 -0.42 0.11 -0.34 0.00 0.00 178.44 177.36 2kjc h LYS 92 N -0.00 -1.14 0.00 1.25 1.57 -0.61 -2.39 116.57 115.24 2kjc h LYS 92 Ca 0.02 0.08 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 2kjc h LYS 92 Cb 0.07 0.26 0.00 0.00 0.08 0.00 0.00 32.23 32.64 2kjc h LYS 92 CO -0.00 -0.76 0.72 1.96 -0.57 0.00 0.00 179.45 180.80 2kjc h GLN 93 N -1.25 0.00 0.01 3.15 1.08 -1.08 0.50 115.11 117.52 2kjc h GLN 93 Ca -0.12 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.06 2kjc h GLN 93 Cb 0.91 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.34 2kjc h GLN 93 CO 0.20 0.00 -0.07 0.00 -0.95 0.00 0.00 178.83 178.01 2kjc h ALA 94 N 0.34 -0.00 0.00 3.87 0.00 -1.27 -3.14 119.26 119.05 2kjc h ALA 94 Ca 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 54.45 2kjc h ALA 94 Cb 1.44 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.24 2kjc h ALA 94 CO 0.00 -0.01 0.00 -0.89 0.00 0.00 0.00 179.25 178.35 2kjc n ILE 95 N -4.61 1.07 0.05 0.00 -0.00 0.17 -2.73 119.36 113.31 2kjc n ILE 95 Ca -0.10 0.51 -0.03 0.00 -0.00 0.00 0.00 62.75 63.13 2kjc n ILE 95 Cb 0.46 -1.47 -0.01 0.00 -0.00 0.00 0.00 39.64 38.62 2kjc n ILE 95 CO 0.00 0.00 0.00 0.45 -0.00 0.00 0.00 176.55 177.00 2kjc h HIS 96 N 0.00 -0.16 -0.06 1.39 3.86 -1.43 -1.72 115.15 117.04 2kjc h HIS 96 Ca 0.00 -0.00 0.02 0.00 -1.16 0.00 0.00 60.37 59.22 2kjc h HIS 96 Cb 0.14 0.05 -0.00 0.00 1.06 0.00 0.00 27.41 28.66 2kjc h HIS 96 CO 0.00 -0.10 0.22 1.25 0.86 0.00 0.00 177.93 180.17 2kjc h HIS 97 N -0.55 0.00 0.00 2.45 -0.00 -1.51 0.51 115.15 116.06 2kjc h HIS 97 Ca -0.02 0.00 -0.15 0.00 -0.00 0.00 0.00 60.37 60.20 2kjc h HIS 97 Cb 0.13 0.00 -0.02 0.00 -0.00 0.00 0.00 27.41 27.51 2kjc h HIS 97 CO 0.03 0.00 -0.94 0.00 -0.00 0.00 0.00 177.93 177.02 2kjc h ALA 98 N 1.61 0.62 -1.17 5.26 0.00 -1.57 -3.41 119.26 120.60 2kjc h ALA 98 Ca 0.03 -0.70 -0.63 0.00 0.00 0.00 0.00 54.91 53.61 2kjc h ALA 98 Cb 0.48 0.06 -0.11 0.00 0.00 0.00 0.00 17.79 18.21 2kjc h ALA 98 CO -0.00 0.86 1.54 1.21 0.00 0.00 0.00 179.25 182.85 2kjc s ASN 99 N -6.25 6.58 -0.47 0.00 3.84 0.18 -4.71 114.94 114.12 2kjc s ASN 99 Ca 0.01 -1.71 0.05 0.00 0.21 0.00 0.00 52.86 51.42 2kjc s ASN 99 Cb 0.08 -2.55 0.26 0.00 -0.55 0.00 0.00 41.25 38.49 2kjc s ASN 99 CO 0.78 -1.39 0.97 1.41 -2.79 0.00 0.00 177.10 176.08 2kjc n HIS 100 N 8.48 -3.02 -0.12 0.43 8.25 -1.26 -4.95 115.22 123.02 2kjc n HIS 100 Ca 0.35 -1.74 -0.09 0.00 -0.26 0.00 0.00 57.72 55.98 2kjc n HIS 100 Cb 0.50 1.54 -0.03 0.00 1.12 0.00 0.00 29.99 33.12 2kjc n HIS 100 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 2kjc h PRO 101 N 3.71 -0.28 0.00 -0.41 0.11 -1.99 -3.40 132.00 129.74 2kjc h PRO 101 Ca -0.15 0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.98 2kjc h PRO 101 Cb 1.06 0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.23 2kjc h PRO 101 CO 0.25 -0.19 0.00 1.63 -0.21 0.00 0.00 178.00 179.48 2kjc n LYS 102 N -5.42 2.38 0.00 1.05 4.76 -1.26 -5.29 118.16 114.38 2kjc n LYS 102 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 2kjc n LYS 102 Cb 0.35 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.54 2kjc n LYS 102 CO 0.00 0.00 0.00 -1.91 -1.37 0.00 0.00 177.40 174.12