#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3khc n TRP 11 N 0.00 0.00 -4.20 0.54 2.14 -0.87 -4.98 117.44 110.06 3khc n TRP 11 Ca 0.00 0.00 -0.31 0.00 2.07 0.00 0.00 57.50 59.26 3khc n TRP 11 Cb 0.00 0.00 -0.08 0.00 -0.81 0.00 0.00 31.31 30.42 3khc n TRP 11 CO 0.00 0.00 0.00 -0.65 2.07 0.00 0.00 177.69 179.11 3khc s GLN 12 N -2.00 2.70 -0.03 -2.67 -0.21 -1.26 -0.85 119.66 115.33 3khc s GLN 12 Ca 0.00 -0.71 0.02 0.00 0.02 0.00 0.00 55.36 54.69 3khc s GLN 12 Cb 0.00 -2.62 0.01 0.00 1.00 0.00 0.00 33.01 31.40 3khc s GLN 12 CO 0.00 0.59 -0.07 -1.21 -2.12 0.00 0.00 175.29 172.47 3khc s GLU 13 N -1.93 0.94 0.34 2.91 2.02 -0.11 -4.97 118.70 117.91 3khc s GLU 13 Ca 0.23 -0.24 -0.28 0.00 0.02 0.00 0.00 54.97 54.70 3khc s GLU 13 Cb -0.12 -0.89 -0.09 0.00 0.10 0.00 0.00 34.13 33.13 3khc s GLU 13 CO 0.15 0.04 1.21 -1.25 0.02 0.00 0.00 175.26 175.43 3khc s PRO 14 N 0.45 4.31 -0.04 0.39 0.04 -1.26 -1.11 135.00 137.78 3khc s PRO 14 Ca -0.07 1.99 -0.01 0.00 0.04 0.00 0.00 61.00 62.95 3khc s PRO 14 Cb -0.11 -2.96 -0.02 0.00 0.04 0.00 0.00 34.50 31.45 3khc s PRO 14 CO 0.01 -0.14 -0.04 -0.11 0.04 0.00 0.00 177.00 176.75 3khc n LEU 15 N 0.63 1.47 -3.82 -3.56 7.94 -0.68 -4.83 117.00 114.16 3khc n LEU 15 Ca 0.01 0.02 -0.04 0.00 -1.11 0.00 0.00 56.01 54.89 3khc n LEU 15 Cb 0.44 -0.12 0.00 0.00 0.53 0.00 0.00 43.42 44.27 3khc n LEU 15 CO 0.55 0.29 0.70 0.00 -1.11 0.00 0.00 177.39 177.83 3khc s ALA 16 N -2.07 -1.44 0.02 1.96 0.00 -1.06 -5.00 121.76 114.18 3khc s ALA 16 Ca -0.05 -0.24 -0.32 0.00 0.00 0.00 0.00 51.96 51.35 3khc s ALA 16 Cb 0.02 0.71 -0.11 0.00 0.00 0.00 0.00 23.12 23.74 3khc s ALA 16 CO 0.08 -1.04 1.88 0.00 0.00 0.00 0.00 175.76 176.67 3khc n ALA 17 N -0.57 1.46 -0.98 0.00 0.00 -1.26 -0.60 120.51 118.56 3khc n ALA 17 Ca -0.05 0.28 0.00 0.00 0.00 0.00 0.00 53.44 53.67 3khc n ALA 17 Cb 0.60 -2.57 0.00 0.00 0.00 0.00 0.00 19.45 17.48 3khc n ALA 17 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khc n GLY 18 N 4.33 0.54 3.01 0.00 0.00 -1.26 -2.44 105.19 109.37 3khc n GLY 18 Ca 0.20 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 46.00 3khc n GLY 18 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3khc s ALA 19 N -2.31 1.06 0.07 4.61 0.00 0.23 -2.08 121.76 123.34 3khc s ALA 19 Ca 0.00 -0.36 0.01 0.00 0.00 0.00 0.00 51.96 51.62 3khc s ALA 19 Cb 0.00 -0.45 -0.04 0.00 0.00 0.00 0.00 23.12 22.64 3khc s ALA 19 CO 0.00 0.12 -0.06 0.08 0.00 0.00 0.00 175.76 175.90 3khc s VAL 20 N 0.47 0.56 -0.19 0.00 1.01 -0.16 -1.68 120.40 120.40 3khc s VAL 20 Ca -0.09 -1.61 -0.03 0.00 0.00 0.00 0.00 61.98 60.25 3khc s VAL 20 Cb -0.13 -1.27 -0.01 0.00 0.00 0.00 0.00 36.38 34.97 3khc s VAL 20 CO 0.02 -0.73 -0.07 -0.63 0.00 0.00 0.00 175.10 173.69 3khc s ILE 21 N -2.89 3.26 -1.11 2.22 1.01 -0.27 -1.73 121.20 121.69 3khc s ILE 21 Ca 0.03 -0.55 -0.10 0.00 0.00 0.00 0.00 60.65 60.03 3khc s ILE 21 Cb 0.00 -2.45 0.26 0.00 0.01 0.00 0.00 42.46 40.28 3khc s ILE 21 CO -0.04 0.46 1.15 -0.76 0.00 0.00 0.00 174.94 175.75 3khc s LEU 22 N 1.11 6.14 -0.22 2.97 1.43 0.10 -0.93 118.68 129.28 3khc s LEU 22 Ca 0.01 -3.43 -0.39 0.00 -1.03 0.00 0.00 54.13 49.29 3khc s LEU 22 Cb -0.15 -2.24 -0.15 0.00 0.03 0.00 0.00 46.19 43.68 3khc s LEU 22 CO -0.01 -0.39 1.73 0.54 0.23 0.00 0.00 176.35 178.44 3khc n ARG 23 N 3.30 1.28 -1.26 1.70 3.00 -0.03 -1.97 116.66 122.68 3khc n ARG 23 Ca 0.25 0.47 -0.09 0.00 -0.01 0.00 0.00 57.85 58.47 3khc n ARG 23 Cb 0.40 -2.17 -0.04 0.00 0.00 0.00 0.00 32.46 30.66 3khc n ARG 23 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 3khc n ARG 24 N 5.26 -1.01 0.04 5.56 3.00 -1.22 -2.06 116.66 126.23 3khc n ARG 24 Ca 0.25 0.75 0.03 0.00 -0.01 0.00 0.00 57.85 58.88 3khc n ARG 24 Cb 0.15 -4.76 0.41 0.00 0.00 0.00 0.00 32.46 28.26 3khc n ARG 24 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.63 177.98 3khc h PHE 25 N 0.00 0.43 -0.59 -1.55 3.57 -0.67 -2.55 116.94 115.58 3khc h PHE 25 Ca -0.18 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.31 3khc h PHE 25 Cb 0.77 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 39.38 3khc h PHE 25 CO 0.37 0.35 0.00 0.00 -2.23 0.00 0.00 178.31 176.80 3khc n ALA 26 N -2.48 3.21 -0.13 2.41 0.00 0.87 -4.61 120.51 119.79 3khc n ALA 26 Ca 0.02 -1.72 -0.09 0.00 0.00 0.00 0.00 53.44 51.65 3khc n ALA 26 Cb 0.14 -0.98 -0.01 0.00 0.00 0.00 0.00 19.45 18.59 3khc n ALA 26 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 3khc h PHE 27 N 3.78 0.56 -0.43 0.00 3.57 -1.59 -1.67 116.94 121.17 3khc h PHE 27 Ca 0.00 -0.04 -0.07 0.00 3.53 0.00 0.00 57.97 61.39 3khc h PHE 27 Cb 1.54 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 40.09 3khc h PHE 27 CO 0.79 0.50 -0.03 -0.97 -2.23 0.00 0.00 178.31 176.37 3khc h ASN 28 N 0.46 0.69 0.15 0.41 -0.73 -1.81 -3.12 115.58 111.64 3khc h ASN 28 Ca 0.13 -0.17 0.00 0.00 1.87 0.00 0.00 56.30 58.13 3khc h ASN 28 Cb 0.17 -0.18 0.00 0.00 0.27 0.00 0.00 38.32 38.57 3khc h ASN 28 CO -0.01 0.78 -0.30 0.00 -0.37 0.00 0.00 177.43 177.54 3khc n ALA 29 N -2.48 3.17 -0.31 1.57 0.00 -1.17 -4.62 120.51 116.66 3khc n ALA 29 Ca 0.02 -0.48 0.01 0.00 0.00 0.00 0.00 53.44 52.99 3khc n ALA 29 Cb 0.31 -1.04 0.14 0.00 0.00 0.00 0.00 19.45 18.86 3khc n ALA 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3khc h ALA 30 N 3.80 1.19 -0.75 0.00 0.00 -1.23 -1.28 119.26 120.99 3khc h ALA 30 Ca 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 3khc h ALA 30 Cb 0.58 -0.25 -0.03 0.00 0.00 0.00 0.00 17.79 18.10 3khc h ALA 30 CO 0.00 0.30 0.29 1.49 0.00 0.00 0.00 179.25 181.34 3khc h GLU 31 N 1.00 1.11 -0.19 0.00 4.81 -1.82 -1.45 114.58 118.04 3khc h GLU 31 Ca 0.38 -0.20 -0.20 0.00 -0.13 0.00 0.00 59.36 59.21 3khc h GLU 31 Cb 0.15 -0.18 0.00 0.00 0.63 0.00 0.00 28.75 29.35 3khc h GLU 31 CO -0.17 0.91 -0.68 0.37 -0.73 0.00 0.00 179.01 178.71 3khc h GLN 32 N 1.09 0.73 -0.71 1.92 5.75 -1.70 -2.73 115.11 119.46 3khc h GLN 32 Ca 0.25 -0.54 0.01 0.00 -0.15 0.00 0.00 58.65 58.22 3khc h GLN 32 Cb 0.21 0.09 -0.04 0.00 1.07 0.00 0.00 27.48 28.82 3khc h GLN 32 CO -0.02 1.16 0.47 -0.07 -2.65 0.00 0.00 178.83 177.72 3khc h LEU 33 N 0.53 0.80 -0.50 -2.39 3.38 -0.97 -0.54 115.31 115.62 3khc h LEU 33 Ca -0.02 -0.02 -0.10 0.00 0.09 0.00 0.00 57.88 57.83 3khc h LEU 33 Cb 1.28 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.82 3khc h LEU 33 CO 0.14 0.57 -0.08 0.40 0.09 0.00 0.00 178.44 179.56 3khc h ILE 34 N 0.94 1.27 -0.80 1.22 2.04 -1.27 0.38 117.51 121.29 3khc h ILE 34 Ca 0.27 -1.21 0.01 0.00 1.00 0.00 0.00 64.86 64.93 3khc h ILE 34 Cb -0.08 1.04 -0.04 0.00 -0.74 0.00 0.00 36.82 37.00 3khc h ILE 34 CO -0.07 0.42 0.53 0.03 0.00 0.00 0.00 178.15 179.06 3khc h ARG 35 N 0.79 1.06 -0.20 2.37 3.08 -1.26 -0.65 114.38 119.58 3khc h ARG 35 Ca 0.13 -0.07 -0.16 0.00 0.07 0.00 0.00 59.98 59.96 3khc h ARG 35 Cb 0.63 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 30.44 3khc h ARG 35 CO 0.04 0.70 -0.53 -0.44 -1.07 0.00 0.00 179.97 178.67 3khc h ASP 36 N 1.09 0.64 -0.09 7.04 3.32 -0.43 -2.13 116.42 125.86 3khc h ASP 36 Ca 0.29 -0.34 0.04 0.00 0.02 0.00 0.00 57.03 57.05 3khc h ASP 36 Cb -0.12 -0.18 -0.04 0.00 0.22 0.00 0.00 39.33 39.20 3khc h ASP 36 CO -0.06 1.05 -0.16 0.40 -1.72 0.00 0.00 179.24 178.75 3khc h ILE 37 N 0.45 0.59 -0.38 0.35 2.04 0.14 -0.91 117.51 119.79 3khc h ILE 37 Ca 0.01 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.92 3khc h ILE 37 Cb 1.08 0.59 -0.04 0.00 -0.74 0.00 0.00 36.82 37.70 3khc h ILE 37 CO 0.10 0.00 0.14 0.78 0.00 0.00 0.00 178.15 179.17 3khc h ASN 38 N -0.22 0.15 -0.38 1.72 2.35 -0.93 0.12 115.58 118.40 3khc h ASN 38 Ca 0.08 0.04 0.01 0.00 -0.55 0.00 0.00 56.30 55.88 3khc h ASN 38 Cb 0.34 0.02 -0.02 0.00 0.05 0.00 0.00 38.32 38.71 3khc h ASN 38 CO -0.22 0.12 0.24 -0.78 -1.65 0.00 0.00 177.43 175.14 3khc h ASP 39 N 0.29 0.40 -0.98 5.81 -0.00 -1.32 -1.14 116.42 119.49 3khc h ASP 39 Ca 0.17 -0.01 0.05 0.00 -0.00 0.00 0.00 57.03 57.24 3khc h ASP 39 Cb 0.14 -0.09 -0.06 0.00 -0.00 0.00 0.00 39.33 39.32 3khc h ASP 39 CO -0.17 0.29 0.63 0.58 -0.00 0.00 0.00 179.24 180.57 3khc h VAL 40 N 0.49 1.13 0.00 2.25 2.07 -0.55 -2.13 116.25 119.51 3khc h VAL 40 Ca 0.14 -0.41 -0.07 0.00 0.82 0.00 0.00 66.70 67.19 3khc h VAL 40 Cb -0.03 -0.17 -0.01 0.00 -1.52 0.00 0.00 31.29 29.56 3khc h VAL 40 CO -0.05 0.22 -0.32 0.00 0.02 0.00 0.00 177.57 177.44 3khc h ALA 41 N 1.42 1.16 0.00 1.67 0.00 -0.27 -1.73 119.26 121.51 3khc h ALA 41 Ca 0.40 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 55.02 3khc h ALA 41 Cb 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.80 3khc h ALA 41 CO -0.14 0.40 0.00 -1.13 0.00 0.00 0.00 179.25 178.38 3khc n SER 42 N -3.72 0.00 -0.02 0.00 3.41 -0.48 -2.50 113.62 110.32 3khc n SER 42 Ca -0.01 0.09 -0.06 0.00 -0.26 0.00 0.00 58.87 58.63 3khc n SER 42 Cb 0.42 -0.32 -0.02 0.00 -0.26 0.00 0.00 64.21 64.03 3khc n SER 42 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3khc n GLN 43 N -1.32 0.20 -3.67 4.33 6.02 -1.03 -4.89 117.38 117.02 3khc n GLN 43 Ca 0.09 0.08 -0.38 0.00 -0.01 0.00 0.00 57.00 56.77 3khc n GLN 43 Cb 0.17 -0.84 -0.10 0.00 1.02 0.00 0.00 30.24 30.49 3khc n GLN 43 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 3khc s SER 44 N -5.94 5.46 0.72 1.08 0.01 -0.68 -4.97 113.70 109.38 3khc s SER 44 Ca -0.12 -2.11 -0.14 0.00 1.31 0.00 0.00 55.95 54.89 3khc s SER 44 Cb 0.03 -1.91 0.03 0.00 0.21 0.00 0.00 66.02 64.38 3khc s SER 44 CO 0.16 -0.58 1.14 -2.16 0.41 0.00 0.00 173.24 172.21 3khc s PRO 45 N 1.04 2.35 0.51 12.44 0.04 -1.04 -4.07 135.00 146.28 3khc s PRO 45 Ca 0.09 1.48 -0.23 0.00 0.04 0.00 0.00 61.00 62.37 3khc s PRO 45 Cb -0.23 -1.89 -0.06 0.00 0.04 0.00 0.00 34.50 32.36 3khc s PRO 45 CO -0.03 -1.61 1.39 -0.06 0.04 0.00 0.00 177.00 176.73 3khc s PHE 46 N -2.35 2.34 0.08 0.56 0.40 -1.26 -4.66 117.98 113.08 3khc s PHE 46 Ca 0.68 1.32 -0.08 0.00 -0.60 0.00 0.00 56.93 58.25 3khc s PHE 46 Cb -0.23 -3.86 -0.00 0.00 0.51 0.00 0.00 43.02 39.44 3khc s PHE 46 CO 0.46 -2.96 0.18 -0.98 0.70 0.00 0.00 175.22 172.62 3khc s ARG 47 N -2.73 0.81 0.33 0.44 3.03 -0.31 -4.88 118.95 115.65 3khc s ARG 47 Ca 0.67 -0.92 -0.19 0.00 2.03 0.00 0.00 55.73 57.33 3khc s ARG 47 Cb -0.42 0.33 -0.09 0.00 -1.03 0.00 0.00 34.95 33.73 3khc s ARG 47 CO 0.52 -0.25 0.81 -0.65 -1.13 0.00 0.00 175.30 174.60 3khc s GLN 48 N -3.67 4.17 0.05 3.89 -0.21 -1.26 -1.88 119.66 120.74 3khc s GLN 48 Ca 0.04 0.89 0.08 0.00 0.02 0.00 0.00 55.36 56.38 3khc s GLN 48 Cb 0.04 -2.49 -0.03 0.00 1.00 0.00 0.00 33.01 31.54 3khc s GLN 48 CO -0.10 0.16 -0.21 -1.64 -2.12 0.00 0.00 175.29 171.38 3khc s MET 49 N -2.75 1.40 -0.13 2.91 -1.94 -1.26 -5.01 119.30 112.51 3khc s MET 49 Ca 0.54 -0.99 -0.04 0.00 -1.71 0.00 0.00 55.69 53.49 3khc s MET 49 Cb -0.12 -1.54 -0.03 0.00 2.01 0.00 0.00 34.83 35.15 3khc s MET 49 CO 0.18 0.39 -0.01 0.08 -0.01 0.00 0.00 175.02 175.65 3khc s VAL 50 N -0.84 4.20 0.72 -6.03 1.01 -1.26 -0.20 120.40 118.00 3khc s VAL 50 Ca 0.08 -0.26 -0.05 0.00 0.00 0.00 0.00 61.98 61.75 3khc s VAL 50 Cb -0.09 -2.82 0.09 0.00 0.00 0.00 0.00 36.38 33.56 3khc s VAL 50 CO 0.02 0.53 1.01 0.42 0.00 0.00 0.00 175.10 177.08 3khc s THR 51 N -0.11 2.27 0.57 3.92 -4.23 -0.73 -2.56 115.64 114.77 3khc s THR 51 Ca 0.04 -0.38 0.38 0.00 -1.18 0.00 0.00 61.69 60.55 3khc s THR 51 Cb -0.13 -2.89 0.38 0.00 1.34 0.00 0.00 72.50 71.21 3khc s THR 51 CO 0.02 0.00 2.18 -0.65 -0.54 0.00 0.00 174.62 175.63 3khc h PRO 52 N -0.60 0.00 0.00 3.99 0.11 -1.79 -2.30 132.00 131.40 3khc h PRO 52 Ca -0.42 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 65.66 3khc h PRO 52 Cb 1.29 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.40 3khc h PRO 52 CO 0.51 0.00 -0.13 0.78 -0.21 0.00 0.00 178.00 178.95 3khc h GLY 53 N 0.00 0.00 0.00 -0.55 0.00 -1.93 -3.47 103.07 97.12 3khc h GLY 53 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3khc h GLY 53 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 3khc n GLY 54 N 0.77 0.52 3.73 4.60 0.00 -0.87 -5.08 105.19 108.87 3khc n GLY 54 Ca 0.02 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.65 3khc n GLY 54 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3khc s TYR 55 N -2.00 3.64 0.08 1.61 -0.85 -1.26 -4.82 117.35 113.75 3khc s TYR 55 Ca 0.00 1.32 -0.30 0.00 -0.52 0.00 0.00 57.07 57.56 3khc s TYR 55 Cb 0.00 -2.79 -0.05 0.00 0.38 0.00 0.00 41.96 39.50 3khc s TYR 55 CO 0.00 0.18 1.10 0.99 -1.52 0.00 0.00 175.55 176.30 3khc s THR 56 N 0.40 4.26 0.32 -3.49 2.01 -1.26 -1.77 115.64 116.12 3khc s THR 56 Ca 0.37 1.71 -0.28 0.00 0.31 0.00 0.00 61.69 63.80 3khc s THR 56 Cb -0.19 -4.10 -0.10 0.00 0.01 0.00 0.00 72.50 68.13 3khc s THR 56 CO 0.20 0.18 1.18 -0.04 -0.69 0.00 0.00 174.62 175.45 3khc s MET 57 N 0.63 4.44 0.44 4.92 -1.94 0.72 -4.94 119.30 123.57 3khc s MET 57 Ca 0.54 1.95 0.24 0.00 -1.71 0.00 0.00 55.69 56.71 3khc s MET 57 Cb -0.27 -3.06 0.52 0.00 2.01 0.00 0.00 34.83 34.03 3khc s MET 57 CO 0.30 -0.02 1.67 0.66 -0.01 0.00 0.00 175.02 177.62 3khc h SER 58 N 3.46 0.00 -3.75 3.03 4.64 -1.90 -3.42 113.55 115.61 3khc h SER 58 Ca -0.48 0.00 -0.49 0.00 -0.47 0.00 0.00 61.79 60.35 3khc h SER 58 Cb 1.22 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.29 3khc h SER 58 CO 0.66 0.06 0.27 0.68 -0.87 0.00 0.00 176.83 177.63 3khc s VAL 59 N -3.28 4.28 0.09 0.95 -7.23 -1.26 -4.71 120.40 109.24 3khc s VAL 59 Ca 0.05 1.74 0.01 0.00 -1.81 0.00 0.00 61.98 61.97 3khc s VAL 59 Cb 0.06 -4.05 -0.04 0.00 0.56 0.00 0.00 36.38 32.91 3khc s VAL 59 CO 0.65 0.27 0.24 0.00 -0.31 0.00 0.00 175.10 175.95 3khc s ALA 60 N -1.46 4.00 0.03 1.32 0.00 -0.92 -4.57 121.76 120.16 3khc s ALA 60 Ca 0.45 -0.90 -0.02 0.00 0.00 0.00 0.00 51.96 51.50 3khc s ALA 60 Cb -0.20 -1.82 -0.02 0.00 0.00 0.00 0.00 23.12 21.08 3khc s ALA 60 CO 0.25 0.73 -0.00 -1.64 0.00 0.00 0.00 175.76 175.10 3khc s MET 61 N -2.74 0.47 0.34 0.00 1.00 -0.79 -1.19 119.30 116.39 3khc s MET 61 Ca 0.35 -0.84 0.01 0.00 0.00 0.00 0.00 55.69 55.21 3khc s MET 61 Cb -0.12 0.17 -0.01 0.00 0.00 0.00 0.00 34.83 34.87 3khc s MET 61 CO 0.28 -0.09 0.41 -0.08 0.00 0.00 0.00 175.02 175.54 3khc s THR 62 N -2.51 0.00 0.11 2.05 -1.32 -0.58 -1.16 115.64 112.22 3khc s THR 62 Ca -0.06 -1.74 0.01 0.00 -1.21 0.00 0.00 61.69 58.69 3khc s THR 62 Cb -0.02 -2.61 -0.04 0.00 -1.51 0.00 0.00 72.50 68.32 3khc s THR 62 CO -0.05 0.00 -0.03 0.20 -2.21 0.00 0.00 174.62 172.54 3khc s ASN 63 N -3.29 0.89 0.09 8.08 0.01 -1.26 -0.42 114.94 119.04 3khc s ASN 63 Ca 0.34 -1.07 -0.10 0.00 -0.71 0.00 0.00 52.86 51.32 3khc s ASN 63 Cb 0.00 0.15 0.00 0.00 0.41 0.00 0.00 41.25 41.82 3khc s ASN 63 CO 0.23 -0.55 0.22 0.00 -1.51 0.00 0.00 177.10 175.49 3khc n GLY 65 N -0.08 0.91 0.28 0.00 0.00 0.05 -1.77 105.19 104.59 3khc n GLY 65 Ca -0.15 -2.12 -0.07 0.00 0.00 0.00 0.00 46.02 43.68 3khc n GLY 65 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 3khc h HIS 66 N 0.00 0.98 -3.30 1.61 -0.00 -1.49 -3.43 115.15 109.52 3khc h HIS 66 Ca 0.00 -0.07 -0.67 0.00 -0.00 0.00 0.00 60.37 59.63 3khc h HIS 66 Cb 0.00 -0.29 -0.30 0.00 -0.00 0.00 0.00 27.41 26.82 3khc h HIS 66 CO 0.00 0.77 -0.81 -0.51 -0.00 0.00 0.00 177.93 177.38 3khc s LEU 67 N -9.75 2.47 -0.02 0.26 1.43 -0.25 -4.22 118.68 108.59 3khc s LEU 67 Ca -0.13 -0.44 0.03 0.00 -1.03 0.00 0.00 54.13 52.56 3khc s LEU 67 Cb 0.14 -1.55 -0.03 0.00 0.03 0.00 0.00 46.19 44.78 3khc s LEU 67 CO 0.81 0.12 -0.09 -0.83 0.23 0.00 0.00 176.35 176.59 3khc s GLY 68 N 0.58 1.69 -0.19 -3.19 0.00 -0.32 -4.17 107.32 101.72 3khc s GLY 68 Ca -0.10 -0.99 -0.13 0.00 0.00 0.00 0.00 44.72 43.51 3khc s GLY 68 CO 0.03 -0.81 0.25 0.86 0.00 0.00 0.00 173.10 173.43 3khc s TRP 69 N -0.90 3.40 0.09 1.90 -0.00 -1.26 -1.36 118.94 120.82 3khc s TRP 69 Ca 0.15 0.47 0.03 0.00 -0.00 0.00 0.00 56.10 56.74 3khc s TRP 69 Cb -0.11 -2.33 -0.04 0.00 -0.00 0.00 0.00 33.47 31.00 3khc s TRP 69 CO 0.05 0.16 -0.08 0.95 -0.00 0.00 0.00 176.95 178.02 3khc s THR 70 N 0.74 0.80 0.20 5.86 -4.23 0.05 -4.89 115.64 114.17 3khc s THR 70 Ca 0.13 -1.70 0.09 0.00 -1.18 0.00 0.00 61.69 59.04 3khc s THR 70 Cb -0.13 -1.41 -0.04 0.00 1.34 0.00 0.00 72.50 72.26 3khc s THR 70 CO 0.04 -0.67 -0.19 0.28 -0.54 0.00 0.00 174.62 173.54 3khc s THR 71 N -2.80 1.99 0.29 3.99 -1.32 -1.26 0.30 115.64 116.83 3khc s THR 71 Ca 0.06 -2.07 -0.10 0.00 -1.21 0.00 0.00 61.69 58.37 3khc s THR 71 Cb -0.00 -2.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.00 3khc s THR 71 CO -0.02 -0.35 0.51 -1.00 -2.21 0.00 0.00 174.62 171.55 3khc s HIS 72 N -2.25 0.53 -2.00 9.09 3.76 -1.06 -4.27 115.29 119.10 3khc s HIS 72 Ca 0.20 -0.90 0.03 0.00 -0.15 0.00 0.00 55.06 54.24 3khc s HIS 72 Cb -0.05 0.19 0.18 0.00 1.11 0.00 0.00 32.58 34.01 3khc s HIS 72 CO 0.08 -1.10 1.02 0.54 -0.85 0.00 0.00 174.74 174.43 3khc n ARG 73 N -0.45 0.90 0.00 1.40 1.74 -1.23 -1.71 116.66 117.31 3khc n ARG 73 Ca -0.02 0.00 0.11 0.00 -0.77 0.00 0.00 57.85 57.17 3khc n ARG 73 Cb 0.62 -1.05 -0.08 0.00 -1.02 0.00 0.00 32.46 30.92 3khc n ARG 73 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 3khc n GLN 74 N -0.55 0.17 0.00 5.56 6.02 -1.26 -4.82 117.38 122.49 3khc n GLN 74 Ca 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 57.00 56.97 3khc n GLN 74 Cb 0.01 -1.52 0.00 0.00 1.02 0.00 0.00 30.24 29.75 3khc n GLN 74 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3khc n GLY 75 N 1.43 2.90 3.72 1.08 0.00 -0.69 -5.05 105.19 108.58 3khc n GLY 75 Ca 0.02 -1.71 -0.30 0.00 0.00 0.00 0.00 46.02 44.03 3khc n GLY 75 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3khc s TYR 76 N -1.81 2.24 -0.21 1.61 1.13 -1.26 -2.72 117.35 116.34 3khc s TYR 76 Ca 0.00 1.45 -0.11 0.00 -1.41 0.00 0.00 57.07 57.00 3khc s TYR 76 Cb 0.00 -3.14 0.07 0.00 -1.10 0.00 0.00 41.96 37.78 3khc s TYR 76 CO 0.00 -2.33 0.50 -1.17 -2.51 0.00 0.00 175.55 170.04 3khc s LEU 77 N -6.23 -0.39 -0.20 -3.49 2.96 0.15 -4.94 118.68 106.53 3khc s LEU 77 Ca 0.63 1.10 -0.17 0.00 -0.22 0.00 0.00 54.13 55.48 3khc s LEU 77 Cb -0.19 1.68 -0.04 0.00 0.50 0.00 0.00 46.19 48.15 3khc s LEU 77 CO 0.57 -0.21 0.43 -0.31 -1.32 0.00 0.00 176.35 175.51 3khc s TYR 78 N 1.54 3.37 0.02 5.38 1.51 -1.26 -0.77 117.35 127.15 3khc s TYR 78 Ca -0.09 0.66 -0.04 0.00 -1.01 0.00 0.00 57.07 56.58 3khc s TYR 78 Cb -0.08 -2.56 -0.01 0.00 -0.11 0.00 0.00 41.96 39.20 3khc s TYR 78 CO -0.15 -0.03 0.06 -1.54 -1.11 0.00 0.00 175.55 172.78 3khc s SER 79 N 1.07 0.18 0.00 2.29 1.04 -0.46 -4.94 113.70 112.88 3khc s SER 79 Ca 0.20 -0.47 0.29 0.00 0.48 0.00 0.00 55.95 56.45 3khc s SER 79 Cb -0.15 0.18 1.20 0.00 0.10 0.00 0.00 66.02 67.35 3khc s SER 79 CO 0.08 -0.42 1.90 -0.81 0.98 0.00 0.00 173.24 174.98 3khc n PRO 80 N 1.15 0.03 -4.63 4.02 -0.04 -1.26 -1.17 135.00 133.10 3khc n PRO 80 Ca -0.21 -0.00 -0.34 0.00 -0.04 0.00 0.00 63.50 62.91 3khc n PRO 80 Cb 0.57 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.41 3khc n PRO 80 CO 0.00 0.00 0.00 0.42 -0.04 0.00 0.00 175.50 175.88 3khc s ILE 81 N -2.97 3.59 -0.33 0.52 -1.09 -1.26 -3.06 121.20 116.59 3khc s ILE 81 Ca 0.15 -0.51 -0.27 0.00 -2.23 0.00 0.00 60.65 57.79 3khc s ILE 81 Cb 0.19 -2.49 0.01 0.00 -1.58 0.00 0.00 42.46 38.60 3khc s ILE 81 CO 0.54 0.57 0.99 -0.62 -1.23 0.00 0.00 174.94 175.18 3khc s ASP 82 N -0.42 6.82 0.55 3.58 -1.08 0.48 -4.87 116.67 121.73 3khc s ASP 82 Ca 0.06 0.87 0.26 0.00 -0.52 0.00 0.00 52.55 53.22 3khc s ASP 82 Cb -0.12 -2.50 1.46 0.00 -1.46 0.00 0.00 42.92 40.30 3khc s ASP 82 CO 0.02 -0.82 2.02 -0.65 0.52 0.00 0.00 175.17 176.26 3khc h PRO 83 N 8.18 0.00 0.00 4.34 0.11 -1.98 0.23 132.00 142.88 3khc h PRO 83 Ca -0.22 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.85 3khc h PRO 83 Cb 1.07 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 3khc h PRO 83 CO 0.99 0.00 -0.20 1.96 -0.21 0.00 0.00 178.00 180.54 3khc h GLN 84 N 0.00 0.00 0.00 1.05 1.08 -1.95 -3.36 115.11 111.93 3khc h GLN 84 Ca 0.19 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.39 3khc h GLN 84 Cb 0.85 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.28 3khc h GLN 84 CO -0.00 0.20 -0.80 0.25 -0.95 0.00 0.00 178.83 177.53 3khc n THR 85 N -3.20 0.00 -2.95 -0.54 -2.24 -0.54 -5.00 114.28 99.81 3khc n THR 85 Ca 0.02 -0.15 -0.20 0.00 -2.27 0.00 0.00 64.05 61.46 3khc n THR 85 Cb 0.55 0.61 0.01 0.00 -2.10 0.00 0.00 70.33 69.39 3khc n THR 85 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 3khc n ASN 86 N -1.41 -4.71 -4.27 3.42 4.13 0.69 -4.99 115.26 108.12 3khc n ASN 86 Ca -0.00 -0.18 -0.15 0.00 1.68 0.00 0.00 54.58 55.93 3khc n ASN 86 Cb 0.03 -3.89 -0.10 0.00 -1.54 0.00 0.00 39.78 34.28 3khc n ASN 86 CO 0.00 0.00 0.00 -0.54 0.28 0.00 0.00 177.26 177.00 3khc s LYS 87 N -5.59 1.12 0.70 3.52 1.02 -1.24 -4.94 119.74 114.33 3khc s LYS 87 Ca 0.24 -1.51 -0.16 0.00 0.02 0.00 0.00 55.97 54.55 3khc s LYS 87 Cb -0.12 -0.57 0.01 0.00 -0.52 0.00 0.00 37.83 36.64 3khc s LYS 87 CO 0.29 0.01 1.17 -0.35 -0.92 0.00 0.00 175.35 175.55 3khc n PRO 88 N -0.25 0.75 -1.71 -1.68 -0.04 -1.26 -0.39 135.00 130.42 3khc n PRO 88 Ca -0.09 0.32 -0.36 0.00 -0.04 0.00 0.00 63.50 63.33 3khc n PRO 88 Cb 0.62 -2.41 0.07 0.00 -0.04 0.00 0.00 33.50 31.73 3khc n PRO 88 CO 0.00 0.00 0.00 -1.58 -0.04 0.00 0.00 175.50 173.88 3khc s TRP 89 N -1.66 2.17 0.54 0.54 0.52 -1.17 -4.65 118.94 115.23 3khc s TRP 89 Ca 0.78 1.54 -0.22 0.00 0.02 0.00 0.00 56.10 58.22 3khc s TRP 89 Cb -0.36 -3.54 -0.05 0.00 -1.15 0.00 0.00 33.47 28.37 3khc s TRP 89 CO 0.45 -2.58 1.35 -2.30 0.02 0.00 0.00 176.95 173.89 3khc n PRO 90 N -2.13 1.69 -1.65 4.98 -0.02 -1.26 -4.67 135.00 131.95 3khc n PRO 90 Ca 0.14 0.62 -0.35 0.00 -2.02 0.00 0.00 63.50 61.90 3khc n PRO 90 Cb 0.49 -2.57 0.07 0.00 -0.02 0.00 0.00 33.50 31.47 3khc n PRO 90 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3khc s ALA 91 N -1.29 2.29 -0.05 3.55 0.00 -1.26 -0.77 121.76 124.23 3khc s ALA 91 Ca 0.71 0.89 -0.29 0.00 0.00 0.00 0.00 51.96 53.27 3khc s ALA 91 Cb -0.42 -3.45 -0.07 0.00 0.00 0.00 0.00 23.12 19.18 3khc s ALA 91 CO 0.49 -1.59 1.95 1.41 0.00 0.00 0.00 175.76 178.01 3khc s MET 92 N -3.75 3.92 0.53 0.00 1.75 -1.26 -4.34 119.30 116.15 3khc s MET 92 Ca 0.75 2.37 -0.22 0.00 -1.25 0.00 0.00 55.69 57.33 3khc s MET 92 Cb -0.29 -4.17 -0.05 0.00 2.84 0.00 0.00 34.83 33.16 3khc s MET 92 CO 0.41 -1.19 1.30 -2.14 -0.65 0.00 0.00 175.02 172.76 3khc s PRO 93 N 4.79 3.29 0.30 4.11 0.02 -1.26 -4.85 135.00 141.40 3khc s PRO 93 Ca 0.87 2.11 0.01 0.00 0.02 0.00 0.00 61.00 64.01 3khc s PRO 93 Cb -0.38 -2.28 0.53 0.00 0.02 0.00 0.00 34.50 32.38 3khc s PRO 93 CO 0.38 -1.03 1.92 1.96 -0.33 0.00 0.00 177.00 179.89 3khc h GLN 94 N 1.58 1.00 -0.34 5.54 4.20 -1.99 -1.68 115.11 123.43 3khc h GLN 94 Ca -0.50 -0.06 -0.00 0.00 0.06 0.00 0.00 58.65 58.14 3khc h GLN 94 Cb 1.29 -0.23 -0.02 0.00 0.30 0.00 0.00 27.48 28.83 3khc h GLN 94 CO 0.58 0.66 0.20 0.66 -0.67 0.00 0.00 178.83 180.26 3khc h SER 95 N 1.03 0.41 -0.15 1.46 4.64 -1.96 0.58 113.55 119.56 3khc h SER 95 Ca 0.38 -0.06 0.04 0.00 -0.47 0.00 0.00 61.79 61.68 3khc h SER 95 Cb 0.17 -0.10 -0.05 0.00 -0.31 0.00 0.00 62.40 62.11 3khc h SER 95 CO -0.14 0.35 -0.15 -0.26 -0.87 0.00 0.00 176.83 175.77 3khc h PHE 96 N 0.43 -0.37 -0.57 4.77 -1.00 -1.80 -1.72 116.94 116.68 3khc h PHE 96 Ca 0.12 0.02 -0.11 0.00 2.81 0.00 0.00 57.97 60.81 3khc h PHE 96 Cb 0.02 0.19 -0.02 0.00 3.61 0.00 0.00 35.95 39.75 3khc h PHE 96 CO -0.04 -0.22 -0.07 1.25 -1.61 0.00 0.00 178.31 177.63 3khc h HIS 97 N -0.17 1.17 -0.15 -0.55 2.76 -0.80 -1.31 115.15 116.10 3khc h HIS 97 Ca 0.10 -0.23 -0.05 0.00 -2.20 0.00 0.00 60.37 57.99 3khc h HIS 97 Cb 0.32 -0.29 -0.00 0.00 1.55 0.00 0.00 27.41 28.98 3khc h HIS 97 CO -0.27 1.06 -0.08 -0.91 -1.30 0.00 0.00 177.93 176.42 3khc h ASN 98 N 0.95 0.34 -0.28 3.26 -0.26 -0.86 -2.52 115.58 116.20 3khc h ASN 98 Ca 0.15 -0.42 -0.01 0.00 -0.56 0.00 0.00 56.30 55.46 3khc h ASN 98 Cb 0.64 -0.09 -0.01 0.00 -1.06 0.00 0.00 38.32 37.80 3khc h ASN 98 CO 0.04 0.69 0.15 0.25 -1.06 0.00 0.00 177.43 177.50 3khc h LEU 99 N -0.01 0.36 -0.16 1.61 5.85 -1.22 -1.21 115.31 120.52 3khc h LEU 99 Ca 0.03 -0.10 0.04 0.00 0.84 0.00 0.00 57.88 58.69 3khc h LEU 99 Cb 0.57 -0.09 -0.04 0.00 0.37 0.00 0.00 40.66 41.47 3khc h LEU 99 CO 0.02 0.36 -0.07 0.00 -0.34 0.00 0.00 178.44 178.41 3khc h GLN 101 N -0.05 1.10 -0.61 0.00 4.20 -1.34 0.31 115.11 118.73 3khc h GLN 101 Ca 0.09 -0.25 -0.02 0.00 0.06 0.00 0.00 58.65 58.53 3khc h GLN 101 Cb 0.18 -0.15 -0.03 0.00 0.30 0.00 0.00 27.48 27.78 3khc h GLN 101 CO -0.19 0.96 0.31 0.00 -0.67 0.00 0.00 178.83 179.24 3khc h ARG 102 N 1.04 0.86 0.17 1.46 3.08 -0.88 -1.53 114.38 118.58 3khc h ARG 102 Ca 0.22 -0.11 -0.01 0.00 0.07 0.00 0.00 59.98 60.15 3khc h ARG 102 Cb 0.34 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 30.23 3khc h ARG 102 CO -0.00 0.67 -0.08 0.00 -1.07 0.00 0.00 179.97 179.49 3khc h ALA 103 N 1.14 -0.22 -0.76 0.04 0.00 -0.55 -2.20 119.26 116.70 3khc h ALA 103 Ca 0.21 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3khc h ALA 103 Cb 0.08 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.92 3khc h ALA 103 CO -0.03 -0.62 0.49 0.00 0.00 0.00 0.00 179.25 179.09 3khc h ALA 104 N 0.61 1.43 -0.30 0.00 0.00 -0.77 -1.11 119.26 119.13 3khc h ALA 104 Ca -0.02 -0.06 -0.15 0.00 0.00 0.00 0.00 54.91 54.68 3khc h ALA 104 Cb 0.17 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 3khc h ALA 104 CO 0.04 0.52 -0.42 1.15 0.00 0.00 0.00 179.25 180.54 3khc h THR 105 N 1.04 1.29 0.00 0.00 2.02 -1.24 0.52 112.91 116.54 3khc h THR 105 Ca 0.28 -1.60 -0.05 0.00 0.77 0.00 0.00 66.41 65.81 3khc h THR 105 Cb -0.10 1.51 -0.01 0.00 -1.74 0.00 0.00 68.15 67.81 3khc h THR 105 CO -0.06 0.52 -0.22 0.00 0.37 0.00 0.00 175.52 176.13 3khc h ALA 106 N 0.93 1.22 -0.01 6.16 0.00 -0.76 -2.76 119.26 124.04 3khc h ALA 106 Ca 0.04 -0.20 0.00 0.00 0.00 0.00 0.00 54.91 54.75 3khc h ALA 106 Cb 0.97 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.72 3khc h ALA 106 CO 0.09 0.28 -0.18 0.00 0.00 0.00 0.00 179.25 179.44 3khc n ALA 107 N -2.31 2.92 -0.01 0.00 0.00 -0.48 -4.93 120.51 115.71 3khc n ALA 107 Ca -0.01 -0.50 0.00 0.00 0.00 0.00 0.00 53.44 52.93 3khc n ALA 107 Cb 0.34 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.75 3khc n ALA 107 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khc n GLY 108 N 1.30 0.99 2.79 0.00 0.00 -1.00 -4.91 105.19 104.37 3khc n GLY 108 Ca 0.14 -0.01 -0.28 0.00 0.00 0.00 0.00 46.02 45.87 3khc n GLY 108 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3khc n TYR 109 N -2.01 3.41 0.35 1.61 4.02 0.18 -4.95 117.16 119.76 3khc n TYR 109 Ca 0.00 -4.26 0.13 0.00 -0.01 0.00 0.00 57.90 53.76 3khc n TYR 109 Cb 0.00 -0.64 0.57 0.00 -0.02 0.00 0.00 39.34 39.25 3khc n TYR 109 CO 0.00 0.00 0.00 -1.00 -1.01 0.00 0.00 176.86 174.85 3khc h PRO 110 N 5.11 0.00 -0.24 -0.72 0.14 -1.84 -3.16 132.00 131.28 3khc h PRO 110 Ca 0.16 0.00 0.00 0.00 0.14 0.00 0.00 66.00 66.30 3khc h PRO 110 Cb 0.73 0.00 0.00 0.00 0.14 0.00 0.00 31.00 31.87 3khc h PRO 110 CO 0.76 0.00 0.00 -0.25 0.14 0.00 0.00 178.00 178.65 3khc n ASP 111 N -2.45 2.73 -4.69 1.44 8.00 -1.26 -4.86 116.55 115.46 3khc n ASP 111 Ca 0.01 -2.10 -0.42 0.00 0.71 0.00 0.00 54.79 53.00 3khc n ASP 111 Cb 0.22 -0.20 -0.03 0.00 -0.02 0.00 0.00 41.12 41.10 3khc n ASP 111 CO 0.00 0.00 0.00 0.12 -0.39 0.00 0.00 177.20 176.93 3khc s PHE 112 N -1.17 2.16 -0.48 1.24 5.36 -1.20 -4.97 117.98 118.92 3khc s PHE 112 Ca 0.19 0.07 0.03 0.00 -0.96 0.00 0.00 56.93 56.26 3khc s PHE 112 Cb 0.11 -4.10 0.13 0.00 -0.34 0.00 0.00 43.02 38.82 3khc s PHE 112 CO 0.11 -4.53 0.24 -0.65 -1.46 0.00 0.00 175.22 168.94 3khc s GLN 113 N 2.91 1.66 0.48 10.12 -0.21 -1.26 -4.88 119.66 128.48 3khc s GLN 113 Ca 0.79 -2.33 -0.24 0.00 0.02 0.00 0.00 55.36 53.60 3khc s GLN 113 Cb -0.43 -2.88 -0.07 0.00 1.00 0.00 0.00 33.01 30.63 3khc s GLN 113 CO 0.35 -1.13 1.40 -1.25 -2.12 0.00 0.00 175.29 172.54 3khc s PRO 114 N 0.03 3.53 -0.00 2.91 0.04 -1.26 -4.62 135.00 135.62 3khc s PRO 114 Ca 0.17 2.35 0.01 0.00 0.04 0.00 0.00 61.00 63.57 3khc s PRO 114 Cb -0.25 -2.53 0.01 0.00 0.04 0.00 0.00 34.50 31.77 3khc s PRO 114 CO -0.00 -0.92 0.91 -0.40 0.04 0.00 0.00 177.00 176.63 3khc n ASP 115 N -0.44 1.63 -3.67 6.66 5.68 -0.62 -4.94 116.55 120.84 3khc n ASP 115 Ca 0.07 -1.86 -0.10 0.00 -0.50 0.00 0.00 54.79 52.40 3khc n ASP 115 Cb 0.43 -0.02 -0.09 0.00 -1.14 0.00 0.00 41.12 40.30 3khc n ASP 115 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 3khc s ALA 116 N -0.88 -1.46 -0.12 2.12 0.00 -0.95 -1.09 121.76 119.38 3khc s ALA 116 Ca 0.01 1.92 -0.02 0.00 0.00 0.00 0.00 51.96 53.87 3khc s ALA 116 Cb 0.01 -1.14 0.04 0.00 0.00 0.00 0.00 23.12 22.04 3khc s ALA 116 CO 0.00 -0.31 0.02 0.00 0.00 0.00 0.00 175.76 175.46 3khc s LEU 118 N 1.93 4.33 -0.23 0.00 2.96 -0.27 -2.04 118.68 125.36 3khc s LEU 118 Ca 0.03 0.91 -0.07 0.00 -0.22 0.00 0.00 54.13 54.78 3khc s LEU 118 Cb -0.14 -2.73 -0.03 0.00 0.50 0.00 0.00 46.19 43.79 3khc s LEU 118 CO -0.06 0.06 0.05 -0.63 -1.32 0.00 0.00 176.35 174.44 3khc s ILE 119 N 0.27 4.20 -0.09 6.68 1.01 0.44 -0.85 121.20 132.86 3khc s ILE 119 Ca 0.27 -0.22 -0.05 0.00 0.00 0.00 0.00 60.65 60.66 3khc s ILE 119 Cb -0.16 -2.94 -0.04 0.00 0.01 0.00 0.00 42.46 39.33 3khc s ILE 119 CO 0.12 0.37 0.10 0.20 0.00 0.00 0.00 174.94 175.73 3khc s ASN 120 N 1.37 5.98 -0.17 3.58 0.01 -0.18 -1.53 114.94 124.00 3khc s ASN 120 Ca 0.05 0.33 0.00 0.00 -0.71 0.00 0.00 52.86 52.53 3khc s ASN 120 Cb -0.15 -1.85 0.04 0.00 0.41 0.00 0.00 41.25 39.70 3khc s ASN 120 CO 0.03 0.38 -0.09 -0.60 -1.51 0.00 0.00 177.10 175.31 3khc s ARG 121 N -1.12 1.79 -0.20 -0.60 3.52 -0.34 -1.37 118.95 120.63 3khc s ARG 121 Ca 0.16 -0.62 -0.08 0.00 -0.13 0.00 0.00 55.73 55.06 3khc s ARG 121 Cb -0.12 -2.14 -0.04 0.00 -1.56 0.00 0.00 34.95 31.09 3khc s ARG 121 CO 0.06 -0.39 0.07 0.71 -0.81 0.00 0.00 175.30 174.94 3khc s TYR 122 N 1.53 3.22 0.43 5.12 1.51 0.04 -2.16 117.35 127.03 3khc s TYR 122 Ca 0.01 -0.01 -0.00 0.00 -1.01 0.00 0.00 57.07 56.06 3khc s TYR 122 Cb -0.15 -2.12 -0.01 0.00 -0.11 0.00 0.00 41.96 39.56 3khc s TYR 122 CO -0.08 0.05 0.65 0.00 -1.11 0.00 0.00 175.55 175.06 3khc s ALA 123 N 0.67 3.71 0.32 3.71 0.00 -1.26 -1.74 121.76 127.18 3khc s ALA 123 Ca 0.04 -0.98 -0.27 0.00 0.00 0.00 0.00 51.96 50.74 3khc s ALA 123 Cb -0.13 -2.17 -0.13 0.00 0.00 0.00 0.00 23.12 20.69 3khc s ALA 123 CO 0.02 -0.30 1.07 -2.30 0.00 0.00 0.00 175.76 174.25 3khc n PRO 124 N -2.03 1.54 0.00 0.00 -0.02 -1.26 -0.62 135.00 132.60 3khc n PRO 124 Ca -0.00 0.54 0.00 0.00 -2.02 0.00 0.00 63.50 62.02 3khc n PRO 124 Cb 0.57 -1.99 0.00 0.00 -0.02 0.00 0.00 33.50 32.06 3khc n PRO 124 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3khc n GLY 125 N 1.10 3.06 3.78 -1.23 0.00 0.21 -4.90 105.19 107.22 3khc n GLY 125 Ca 0.08 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.75 3khc n GLY 125 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3khc s ALA 126 N -1.53 2.92 0.15 4.61 0.00 0.20 -4.31 121.76 123.81 3khc s ALA 126 Ca 0.00 0.76 -0.06 0.00 0.00 0.00 0.00 51.96 52.65 3khc s ALA 126 Cb 0.00 -3.31 -0.02 0.00 0.00 0.00 0.00 23.12 19.79 3khc s ALA 126 CO 0.00 -0.46 0.21 -1.59 0.00 0.00 0.00 175.76 173.92 3khc s LYS 127 N -2.91 1.07 -0.21 0.00 -2.85 -1.26 -1.04 119.74 112.54 3khc s LYS 127 Ca 0.65 -1.25 -0.01 0.00 -1.00 0.00 0.00 55.97 54.35 3khc s LYS 127 Cb -0.22 0.33 0.06 0.00 -2.06 0.00 0.00 37.83 35.94 3khc s LYS 127 CO 0.27 -0.36 -0.00 -1.17 0.10 0.00 0.00 175.35 174.19 3khc s LEU 128 N -2.99 1.77 0.56 2.77 2.96 -0.51 -4.25 118.68 119.00 3khc s LEU 128 Ca 0.19 -0.98 -0.20 0.00 -0.22 0.00 0.00 54.13 52.92 3khc s LEU 128 Cb 0.05 -0.84 -0.05 0.00 0.50 0.00 0.00 46.19 45.85 3khc s LEU 128 CO 0.00 -0.28 1.19 -1.20 -1.32 0.00 0.00 176.35 174.74 3khc n SER 129 N 4.89 1.85 -4.58 3.68 7.64 -1.26 -0.94 113.62 124.89 3khc n SER 129 Ca -0.10 0.91 -0.50 0.00 1.01 0.00 0.00 58.87 60.18 3khc n SER 129 Cb 0.46 -1.49 -0.05 0.00 -1.01 0.00 0.00 64.21 62.12 3khc n SER 129 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 3khc n LEU 130 N -0.89 1.59 -3.68 -3.43 -0.00 -1.26 -4.74 117.00 104.59 3khc n LEU 130 Ca 0.12 1.13 -0.07 0.00 -0.00 0.00 0.00 56.01 57.19 3khc n LEU 130 Cb 0.45 -1.20 -0.02 0.00 -0.00 0.00 0.00 43.42 42.65 3khc n LEU 130 CO 0.52 -1.17 0.60 -1.38 -0.00 0.00 0.00 177.39 175.95 3khc s HIS 131 N 0.15 -0.25 -0.00 1.96 -3.43 -0.60 -4.93 115.29 108.18 3khc s HIS 131 Ca 0.79 -0.05 0.00 0.00 -0.80 0.00 0.00 55.06 55.00 3khc s HIS 131 Cb -0.90 0.63 -0.04 0.00 -1.43 0.00 0.00 32.58 30.84 3khc s HIS 131 CO 0.49 -0.89 0.06 -0.65 -2.00 0.00 0.00 174.74 171.75 3khc s GLN 132 N -3.50 2.97 -0.90 -0.38 -0.21 -1.26 -1.54 119.66 114.85 3khc s GLN 132 Ca 0.09 -0.53 -0.23 0.00 0.02 0.00 0.00 55.36 54.71 3khc s GLN 132 Cb -0.02 -2.80 0.07 0.00 1.00 0.00 0.00 33.01 31.26 3khc s GLN 132 CO -0.01 0.64 1.27 -0.51 -2.12 0.00 0.00 175.29 174.56 3khc s ASP 133 N -1.69 6.43 0.00 5.90 1.11 -1.26 -4.76 116.67 122.40 3khc s ASP 133 Ca 0.22 -1.37 0.00 0.00 0.18 0.00 0.00 52.55 51.58 3khc s ASP 133 Cb -0.12 -2.50 0.00 0.00 1.07 0.00 0.00 42.92 41.37 3khc s ASP 133 CO 0.13 -1.44 0.57 2.29 1.18 0.00 0.00 175.17 177.90 3khc n LYS 134 N 8.20 0.28 0.24 8.23 2.85 -1.26 -4.75 118.16 131.96 3khc n LYS 134 Ca 0.20 -0.71 0.14 0.00 -1.05 0.00 0.00 58.31 56.90 3khc n LYS 134 Cb 0.49 -0.90 0.37 0.00 -0.65 0.00 0.00 35.03 34.34 3khc n LYS 134 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3khc h ALA 135 N 0.00 1.00 -2.58 0.58 0.00 -2.02 -3.45 119.26 112.79 3khc h ALA 135 Ca 0.00 0.00 -0.55 0.00 0.00 0.00 0.00 54.91 54.36 3khc h ALA 135 Cb 0.27 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 3khc h ALA 135 CO 0.00 0.00 0.21 -1.21 0.00 0.00 0.00 179.25 178.25 3khc s GLU 136 N -3.38 4.51 0.36 0.00 8.01 -1.26 -4.97 118.70 121.97 3khc s GLU 136 Ca 0.05 1.14 0.19 0.00 0.01 0.00 0.00 54.97 56.35 3khc s GLU 136 Cb 0.07 -3.43 0.56 0.00 -4.31 0.00 0.00 34.13 27.02 3khc s GLU 136 CO 0.62 0.08 1.67 -1.00 0.01 0.00 0.00 175.26 176.64 3khc h PRO 137 N 6.47 0.00 -3.97 0.39 0.13 -1.86 -3.39 132.00 129.76 3khc h PRO 137 Ca -0.42 0.00 -0.75 0.00 -0.87 0.00 0.00 66.00 63.96 3khc h PRO 137 Cb 1.21 0.00 -0.28 0.00 0.13 0.00 0.00 31.00 32.06 3khc h PRO 137 CO 0.74 0.39 -0.18 0.34 -0.23 0.00 0.00 178.00 179.06 3khc s ASP 138 N -6.41 6.11 0.00 1.44 -1.08 -1.26 -4.93 116.67 110.55 3khc s ASP 138 Ca 0.01 -2.31 0.26 0.00 -0.52 0.00 0.00 52.55 49.99 3khc s ASP 138 Cb 0.10 -2.10 1.37 0.00 -1.46 0.00 0.00 42.92 40.82 3khc s ASP 138 CO 0.69 -0.64 1.90 0.18 0.52 0.00 0.00 175.17 177.82 3khc n LEU 139 N 4.43 0.00 0.21 -1.34 4.77 -1.26 -3.15 117.00 120.65 3khc n LEU 139 Ca 0.01 0.24 0.07 0.00 -0.03 0.00 0.00 56.01 56.30 3khc n LEU 139 Cb 0.42 -0.24 0.44 0.00 -2.33 0.00 0.00 43.42 41.71 3khc n LEU 139 CO 0.41 -0.03 0.76 0.03 -1.33 0.00 0.00 177.39 177.23 3khc h ARG 140 N 0.00 0.00 -6.53 3.23 3.08 -1.97 -3.42 114.38 108.77 3khc h ARG 140 Ca 0.00 0.00 -0.53 0.00 0.07 0.00 0.00 59.98 59.52 3khc h ARG 140 Cb 0.21 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.26 3khc h ARG 140 CO 0.00 0.31 0.49 0.00 -1.07 0.00 0.00 179.97 179.70 3khc s ALA 141 N -3.89 3.34 0.91 0.04 0.00 -1.19 -4.71 121.76 116.26 3khc s ALA 141 Ca -0.01 0.77 -0.13 0.00 0.00 0.00 0.00 51.96 52.59 3khc s ALA 141 Cb 0.12 -3.39 0.14 0.00 0.00 0.00 0.00 23.12 19.99 3khc s ALA 141 CO 0.67 -0.31 1.15 -1.25 0.00 0.00 0.00 175.76 176.02 3khc s PRO 142 N 0.56 1.13 -0.20 0.00 0.04 -1.26 -4.88 135.00 130.40 3khc s PRO 142 Ca 0.54 0.23 -0.09 0.00 0.04 0.00 0.00 61.00 61.72 3khc s PRO 142 Cb -0.28 -1.84 -0.05 0.00 0.04 0.00 0.00 34.50 32.37 3khc s PRO 142 CO 0.31 -2.19 0.12 0.42 0.04 0.00 0.00 177.00 175.69 3khc s ILE 143 N -3.33 5.29 -0.18 0.56 -1.09 0.60 -4.53 121.20 118.53 3khc s ILE 143 Ca 0.64 0.15 -0.03 0.00 -2.23 0.00 0.00 60.65 59.18 3khc s ILE 143 Cb -0.14 -3.41 -0.02 0.00 -1.58 0.00 0.00 42.46 37.32 3khc s ILE 143 CO 0.53 0.45 -0.06 -0.69 -1.23 0.00 0.00 174.94 173.94 3khc s VAL 144 N 0.34 3.48 -0.20 2.92 1.01 -1.07 -1.87 120.40 125.01 3khc s VAL 144 Ca 0.07 -0.48 -0.01 0.00 0.00 0.00 0.00 61.98 61.55 3khc s VAL 144 Cb -0.11 -2.54 0.06 0.00 0.00 0.00 0.00 36.38 33.78 3khc s VAL 144 CO -0.02 0.47 -0.00 -0.55 0.00 0.00 0.00 175.10 175.00 3khc s SER 145 N 0.86 3.14 -0.18 3.32 0.15 0.71 -0.89 113.70 120.82 3khc s SER 145 Ca -0.01 -0.89 -0.06 0.00 0.70 0.00 0.00 55.95 55.69 3khc s SER 145 Cb -0.15 -0.80 -0.03 0.00 -1.71 0.00 0.00 66.02 63.33 3khc s SER 145 CO 0.01 -0.27 0.01 -0.69 1.20 0.00 0.00 173.24 173.51 3khc s VAL 146 N 1.70 4.31 -0.15 4.45 1.01 0.03 0.26 120.40 132.01 3khc s VAL 146 Ca -0.02 -0.20 -0.08 0.00 0.00 0.00 0.00 61.98 61.68 3khc s VAL 146 Cb -0.17 -2.93 -0.04 0.00 0.00 0.00 0.00 36.38 33.24 3khc s VAL 146 CO -0.07 0.47 0.12 -0.44 0.00 0.00 0.00 175.10 175.17 3khc s SER 147 N 0.48 6.15 0.00 3.32 0.01 0.33 -1.53 113.70 122.48 3khc s SER 147 Ca -0.00 0.31 0.01 0.00 1.31 0.00 0.00 55.95 57.58 3khc s SER 147 Cb -0.13 -2.02 -0.01 0.00 0.21 0.00 0.00 66.02 64.06 3khc s SER 147 CO 0.02 0.29 -0.04 -0.76 0.41 0.00 0.00 173.24 173.17 3khc s LEU 148 N -0.34 2.06 0.00 2.44 1.43 0.45 -0.67 118.68 124.04 3khc s LEU 148 Ca 0.11 -0.15 0.00 0.00 -1.03 0.00 0.00 54.13 53.06 3khc s LEU 148 Cb -0.12 -0.14 0.00 0.00 0.03 0.00 0.00 46.19 45.97 3khc s LEU 148 CO 0.01 -0.02 0.00 0.61 0.23 0.00 0.00 176.35 177.18 3khc n GLY 149 N 2.70 0.59 3.69 -3.19 0.00 -1.26 -0.18 105.19 107.53 3khc n GLY 149 Ca -0.15 -1.09 -0.38 0.00 0.00 0.00 0.00 46.02 44.41 3khc n GLY 149 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3khc n LEU 150 N 0.00 5.04 -4.79 0.99 4.77 -0.89 -3.77 117.00 118.35 3khc n LEU 150 Ca 0.00 0.85 -0.35 0.00 -0.03 0.00 0.00 56.01 56.48 3khc n LEU 150 Cb 0.00 -1.49 -0.04 0.00 -2.33 0.00 0.00 43.42 39.55 3khc n LEU 150 CO 0.00 -1.26 0.72 -2.16 -1.33 0.00 0.00 177.39 173.36 3khc s PRO 151 N -3.04 4.02 0.02 3.23 0.04 -1.26 -4.70 135.00 133.31 3khc s PRO 151 Ca 0.78 1.41 -0.00 0.00 0.04 0.00 0.00 61.00 63.23 3khc s PRO 151 Cb -0.40 -2.33 -0.02 0.00 0.04 0.00 0.00 34.50 31.79 3khc s PRO 151 CO 0.44 -0.25 -0.02 0.00 0.04 0.00 0.00 177.00 177.21 3khc s ALA 152 N -1.84 0.10 -0.28 8.56 0.00 -0.65 -4.66 121.76 123.01 3khc s ALA 152 Ca 0.62 -0.55 -0.27 0.00 0.00 0.00 0.00 51.96 51.76 3khc s ALA 152 Cb -0.18 0.14 0.01 0.00 0.00 0.00 0.00 23.12 23.08 3khc s ALA 152 CO 0.23 -0.15 0.98 0.42 0.00 0.00 0.00 175.76 177.24 3khc s ILE 153 N -1.38 4.66 -0.30 0.00 -1.09 -1.26 -0.63 121.20 121.20 3khc s ILE 153 Ca -0.15 1.71 -0.12 0.00 -2.23 0.00 0.00 60.65 59.86 3khc s ILE 153 Cb -0.09 -4.30 -0.04 0.00 -1.58 0.00 0.00 42.46 36.45 3khc s ILE 153 CO -0.01 -0.29 0.22 0.12 -1.23 0.00 0.00 174.94 173.75 3khc s PHE 154 N 3.28 3.22 0.12 3.97 5.36 0.12 -1.58 117.98 132.46 3khc s PHE 154 Ca 0.41 0.04 -0.25 0.00 -0.96 0.00 0.00 56.93 56.17 3khc s PHE 154 Cb -0.14 -2.43 -0.07 0.00 -0.34 0.00 0.00 43.02 40.04 3khc s PHE 154 CO 0.11 -0.23 0.77 -0.65 -1.46 0.00 0.00 175.22 173.76 3khc s GLN 155 N 1.78 4.54 -0.07 10.12 -0.21 0.11 -0.93 119.66 135.00 3khc s GLN 155 Ca 0.07 1.12 -0.03 0.00 0.02 0.00 0.00 55.36 56.55 3khc s GLN 155 Cb -0.16 -3.30 0.04 0.00 1.00 0.00 0.00 33.01 30.58 3khc s GLN 155 CO 0.11 0.46 0.11 0.12 -2.12 0.00 0.00 175.29 173.97 3khc s PHE 156 N -0.72 -0.06 0.00 0.91 5.36 -0.38 -1.53 117.98 121.56 3khc s PHE 156 Ca 0.37 0.43 0.00 0.00 -0.96 0.00 0.00 56.93 56.77 3khc s PHE 156 Cb -0.22 -0.37 0.00 0.00 -0.34 0.00 0.00 43.02 42.09 3khc s PHE 156 CO 0.25 -0.24 0.00 0.41 -1.46 0.00 0.00 175.22 174.18 3khc n GLY 157 N 5.31 3.60 0.00 13.12 0.00 0.30 -0.61 105.19 126.91 3khc n GLY 157 Ca -0.04 -0.93 0.00 0.00 0.00 0.00 0.00 46.02 45.06 3khc n GLY 157 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khc n GLY 158 N 5.00 6.57 0.25 -0.02 0.00 -1.26 -4.62 105.19 111.11 3khc n GLY 158 Ca 0.00 -1.93 -0.02 0.00 0.00 0.00 0.00 46.02 44.07 3khc n GLY 158 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 3khc h LEU 159 N 0.00 0.46 -9.67 0.99 3.38 -1.95 -1.29 115.31 107.23 3khc h LEU 159 Ca 0.00 -0.13 -0.65 0.00 0.09 0.00 0.00 57.88 57.19 3khc h LEU 159 Cb 0.00 -0.12 -0.08 0.00 0.09 0.00 0.00 40.66 40.55 3khc h LEU 159 CO 0.00 0.65 -0.55 -1.59 0.09 0.00 0.00 178.44 177.05 3khc s LYS 160 N -4.64 3.19 0.30 1.13 -2.85 -1.26 -4.76 119.74 110.85 3khc s LYS 160 Ca -0.07 -0.45 0.05 0.00 -1.00 0.00 0.00 55.97 54.51 3khc s LYS 160 Cb 0.14 -2.94 0.82 0.00 -2.06 0.00 0.00 37.83 33.80 3khc s LYS 160 CO 0.78 0.65 1.64 -0.09 0.10 0.00 0.00 175.35 178.42 3khc h ARG 161 N 3.86 0.18 -0.10 1.78 2.43 -2.01 -0.65 114.38 119.88 3khc h ARG 161 Ca -0.49 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 58.67 3khc h ARG 161 Cb 1.18 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.69 3khc h ARG 161 CO 0.66 0.12 0.00 0.27 -1.51 0.00 0.00 179.97 179.51 3khc n ASN 162 N -5.23 1.89 -4.71 -3.80 6.94 -1.26 -4.95 115.26 104.14 3khc n ASN 162 Ca 0.24 -1.67 -0.40 0.00 -0.02 0.00 0.00 54.58 52.73 3khc n ASN 162 Cb 0.78 -0.05 0.02 0.00 -2.36 0.00 0.00 39.78 38.17 3khc n ASN 162 CO 0.00 0.00 0.00 0.47 -1.03 0.00 0.00 177.26 176.70 3khc n ASP 163 N 0.47 2.52 -4.58 0.53 8.00 -0.25 -4.88 116.55 118.36 3khc n ASP 163 Ca 0.17 1.06 -0.44 0.00 0.71 0.00 0.00 54.79 56.29 3khc n ASP 163 Cb 0.40 -1.52 -0.01 0.00 -0.02 0.00 0.00 41.12 39.97 3khc n ASP 163 CO 0.00 0.00 0.00 -0.81 -0.39 0.00 0.00 177.20 176.00 3khc n PRO 164 N -0.27 1.30 -4.40 -0.24 -0.04 -1.26 -4.50 135.00 125.59 3khc n PRO 164 Ca 0.08 0.46 -0.34 0.00 -0.04 0.00 0.00 63.50 63.65 3khc n PRO 164 Cb 0.41 -1.83 -0.10 0.00 -0.04 0.00 0.00 33.50 31.94 3khc n PRO 164 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3khc s LEU 165 N 0.46 3.45 -0.18 1.53 1.43 -1.26 -4.20 118.68 119.91 3khc s LEU 165 Ca 0.59 0.05 -0.15 0.00 -1.03 0.00 0.00 54.13 53.59 3khc s LEU 165 Cb -0.69 -1.80 -0.04 0.00 0.03 0.00 0.00 46.19 43.69 3khc s LEU 165 CO 0.60 0.31 0.36 -0.54 0.23 0.00 0.00 176.35 177.31 3khc s LYS 166 N -0.50 4.21 -0.34 1.70 1.02 0.22 -4.91 119.74 121.15 3khc s LYS 166 Ca 0.08 0.17 -0.18 0.00 0.02 0.00 0.00 55.97 56.07 3khc s LYS 166 Cb -0.12 -3.49 -0.01 0.00 -0.52 0.00 0.00 37.83 33.69 3khc s LYS 166 CO 0.02 0.07 0.51 1.03 -0.92 0.00 0.00 175.35 176.06 3khc s ARG 167 N 0.96 3.68 -0.12 1.68 0.52 -1.26 -1.24 118.95 123.16 3khc s ARG 167 Ca 0.18 -0.11 -0.01 0.00 -0.52 0.00 0.00 55.73 55.28 3khc s ARG 167 Cb -0.14 -3.79 -0.02 0.00 0.52 0.00 0.00 34.95 31.52 3khc s ARG 167 CO 0.07 -0.60 -0.09 -0.51 0.02 0.00 0.00 175.30 174.19 3khc s LEU 168 N 2.37 2.99 -0.54 2.53 1.02 -0.11 -4.95 118.68 121.99 3khc s LEU 168 Ca 0.19 -0.19 -0.21 0.00 0.02 0.00 0.00 54.13 53.94 3khc s LEU 168 Cb -0.15 -1.68 0.05 0.00 0.02 0.00 0.00 46.19 44.43 3khc s LEU 168 CO 0.13 0.22 0.77 -0.22 0.02 0.00 0.00 176.35 177.27 3khc s LEU 169 N 0.04 4.63 -0.09 1.79 2.96 -1.26 0.11 118.68 126.86 3khc s LEU 169 Ca -0.02 -0.74 -0.17 0.00 -0.22 0.00 0.00 54.13 52.98 3khc s LEU 169 Cb -0.14 -2.58 -0.05 0.00 0.50 0.00 0.00 46.19 43.93 3khc s LEU 169 CO 0.04 -1.06 0.43 -0.76 -1.32 0.00 0.00 176.35 173.67 3khc s LEU 170 N 3.22 4.32 0.33 -0.68 1.43 0.19 -4.93 118.68 122.56 3khc s LEU 170 Ca 0.21 0.81 0.09 0.00 -1.03 0.00 0.00 54.13 54.21 3khc s LEU 170 Cb -0.17 -2.62 -0.06 0.00 0.03 0.00 0.00 46.19 43.37 3khc s LEU 170 CO 0.14 0.10 -0.08 -1.61 0.23 0.00 0.00 176.35 175.12 3khc s GLU 171 N 0.18 1.77 -0.39 1.70 2.02 -1.26 -1.63 118.70 121.09 3khc s GLU 171 Ca 0.24 -1.91 -0.43 0.00 0.02 0.00 0.00 54.97 52.89 3khc s GLU 171 Cb -0.15 -1.58 -0.17 0.00 0.10 0.00 0.00 34.13 32.32 3khc s GLU 171 CO 0.10 0.11 1.75 1.58 0.02 0.00 0.00 175.26 178.82 3khc n HIS 172 N -0.76 1.85 0.00 1.61 -0.00 -1.25 -0.59 115.22 116.08 3khc n HIS 172 Ca -0.05 0.77 0.00 0.00 -0.00 0.00 0.00 57.72 58.44 3khc n HIS 172 Cb 0.64 -2.36 0.00 0.00 -0.00 0.00 0.00 29.99 28.26 3khc n HIS 172 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 3khc n GLY 173 N 4.56 2.21 3.74 1.57 0.00 0.15 -4.71 105.19 112.70 3khc n GLY 173 Ca 0.32 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.92 3khc n GLY 173 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3khc s ASP 174 N -1.51 6.64 -0.11 1.61 -0.00 0.25 -0.09 116.67 123.46 3khc s ASP 174 Ca 0.00 2.64 0.03 0.00 -0.00 0.00 0.00 52.55 55.22 3khc s ASP 174 Cb 0.00 -2.61 0.00 0.00 -0.00 0.00 0.00 42.92 40.31 3khc s ASP 174 CO 0.00 -0.73 -0.23 -0.69 -0.00 0.00 0.00 175.17 173.52 3khc s VAL 175 N 0.35 2.00 -0.09 -1.27 1.01 -0.83 -0.51 120.40 121.05 3khc s VAL 175 Ca 0.62 -0.97 -0.01 0.00 0.00 0.00 0.00 61.98 61.62 3khc s VAL 175 Cb -0.42 -1.74 -0.03 0.00 0.00 0.00 0.00 36.38 34.18 3khc s VAL 175 CO 0.40 0.54 -0.02 -0.69 0.00 0.00 0.00 175.10 175.33 3khc s VAL 176 N 0.50 4.13 -0.06 2.92 1.01 0.14 0.01 120.40 129.05 3khc s VAL 176 Ca -0.15 -0.31 -0.00 0.00 0.00 0.00 0.00 61.98 61.51 3khc s VAL 176 Cb -0.17 -2.73 0.03 0.00 0.00 0.00 0.00 36.38 33.50 3khc s VAL 176 CO 0.06 0.59 -0.02 -0.69 0.00 0.00 0.00 175.10 175.04 3khc s VAL 177 N -0.72 0.47 0.07 2.92 1.01 -0.70 -0.21 120.40 123.24 3khc s VAL 177 Ca 0.11 -0.00 0.03 0.00 0.00 0.00 0.00 61.98 62.12 3khc s VAL 177 Cb -0.12 -0.57 -0.03 0.00 0.00 0.00 0.00 36.38 35.67 3khc s VAL 177 CO 0.02 0.25 -0.08 -1.66 0.00 0.00 0.00 175.10 173.63 3khc s TRP 178 N 1.51 0.86 -1.34 5.22 -2.14 -0.78 -0.99 118.94 121.27 3khc s TRP 178 Ca -0.02 -0.67 0.00 0.00 2.66 0.00 0.00 56.10 58.07 3khc s TRP 178 Cb -0.13 -0.49 0.00 0.00 -3.10 0.00 0.00 33.47 29.75 3khc s TRP 178 CO -0.03 -0.08 0.00 0.41 -2.66 0.00 0.00 176.95 174.59 3khc n GLY 179 N 0.74 -1.38 7.00 3.67 0.00 -0.88 -0.29 105.19 114.05 3khc n GLY 179 Ca -0.18 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 44.87 3khc n GLY 179 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khc n GLY 180 N -0.09 3.81 0.22 -0.02 0.00 -1.26 -2.19 105.19 105.66 3khc n GLY 180 Ca 0.00 0.12 0.02 0.00 0.00 0.00 0.00 46.02 46.15 3khc n GLY 180 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3khc h GLU 181 N 0.00 0.19 -0.42 1.61 4.39 -1.92 -2.01 114.58 116.42 3khc h GLU 181 Ca 0.00 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.65 3khc h GLU 181 Cb 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 28.63 3khc h GLU 181 CO 0.00 0.40 0.00 -1.13 -1.16 0.00 0.00 179.01 177.12 3khc n SER 182 N -4.21 2.13 -0.27 1.42 3.41 -0.93 -4.61 113.62 110.56 3khc n SER 182 Ca -0.01 -2.05 -0.03 0.00 -0.26 0.00 0.00 58.87 56.51 3khc n SER 182 Cb 0.32 -0.29 0.14 0.00 -0.26 0.00 0.00 64.21 64.12 3khc n SER 182 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 3khc h ARG 183 N 2.13 1.12 -0.61 4.33 9.65 -1.39 -2.29 114.38 127.32 3khc h ARG 183 Ca 0.00 -0.14 -0.06 0.00 -1.10 0.00 0.00 59.98 58.67 3khc h ARG 183 Cb 0.58 -0.21 -0.04 0.00 -1.39 0.00 0.00 29.97 28.91 3khc h ARG 183 CO 0.03 0.84 0.08 1.28 2.80 0.00 0.00 179.97 185.00 3khc n LEU 184 N -4.33 5.80 -4.77 3.80 4.77 -1.26 -4.74 117.00 116.27 3khc n LEU 184 Ca 0.08 -3.03 -0.39 0.00 -0.03 0.00 0.00 56.01 52.64 3khc n LEU 184 Cb 0.12 -0.70 -0.02 0.00 -2.33 0.00 0.00 43.42 40.49 3khc n LEU 184 CO 0.39 0.69 0.86 -0.36 -1.33 0.00 0.00 177.39 177.63 3khc s PHE 185 N -2.85 3.08 0.42 -1.77 2.99 -0.86 -4.75 117.98 114.24 3khc s PHE 185 Ca 0.55 1.54 -0.25 0.00 0.00 0.00 0.00 56.93 58.77 3khc s PHE 185 Cb 0.42 -3.43 -0.08 0.00 0.00 0.00 0.00 43.02 39.93 3khc s PHE 185 CO 0.15 -1.38 1.20 0.71 -0.00 0.00 0.00 175.22 175.90 3khc s TYR 186 N -1.36 2.94 0.14 0.36 2.02 -0.49 -4.55 117.35 116.41 3khc s TYR 186 Ca 0.55 1.51 -0.25 0.00 -0.37 0.00 0.00 57.07 58.52 3khc s TYR 186 Cb -0.32 -3.47 0.07 0.00 -0.40 0.00 0.00 41.96 37.84 3khc s TYR 186 CO 0.41 -1.59 0.90 -3.38 -1.57 0.00 0.00 175.55 170.32 3khc s HIS 187 N -1.41 -0.20 0.00 2.71 -3.43 -0.59 -0.54 115.29 111.83 3khc s HIS 187 Ca 0.59 -0.08 0.00 0.00 -0.80 0.00 0.00 55.06 54.77 3khc s HIS 187 Cb -0.32 0.62 0.00 0.00 -1.43 0.00 0.00 32.58 31.45 3khc s HIS 187 CO 0.40 -0.82 0.00 0.41 -2.00 0.00 0.00 174.74 172.73 3khc n GLY 188 N -0.42 -0.74 3.11 -1.38 0.00 -0.59 -1.56 105.19 103.61 3khc n GLY 188 Ca -0.07 -1.03 -0.29 0.00 0.00 0.00 0.00 46.02 44.63 3khc n GLY 188 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3khc s ILE 189 N -2.00 1.67 0.58 -0.61 -1.09 -0.11 0.06 121.20 119.70 3khc s ILE 189 Ca 0.00 -0.76 -0.14 0.00 -2.23 0.00 0.00 60.65 57.52 3khc s ILE 189 Cb 0.00 -1.49 -0.05 0.00 -1.58 0.00 0.00 42.46 39.34 3khc s ILE 189 CO 0.00 0.47 1.02 -1.10 -1.23 0.00 0.00 174.94 174.10 3khc s GLN 190 N 0.77 3.63 -0.21 2.79 -0.21 -0.62 -1.42 119.66 124.38 3khc s GLN 190 Ca -0.11 0.91 -0.40 0.00 0.02 0.00 0.00 55.36 55.79 3khc s GLN 190 Cb -0.16 -2.09 -0.16 0.00 1.00 0.00 0.00 33.01 31.60 3khc s GLN 190 CO 0.01 -0.54 1.62 -2.30 -2.12 0.00 0.00 175.29 171.96 3khc n PRO 191 N -2.23 0.99 -2.03 2.91 -0.02 -1.26 -4.68 135.00 128.68 3khc n PRO 191 Ca 0.07 0.36 -0.42 0.00 -2.02 0.00 0.00 63.50 61.49 3khc n PRO 191 Cb 0.54 -2.01 -0.03 0.00 -0.02 0.00 0.00 33.50 31.98 3khc n PRO 191 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3khc s LEU 192 N 2.69 4.36 0.34 2.45 2.96 -0.20 -4.76 118.68 126.53 3khc s LEU 192 Ca 0.96 2.45 -0.27 0.00 -0.22 0.00 0.00 54.13 57.05 3khc s LEU 192 Cb -1.10 -3.58 -0.09 0.00 0.50 0.00 0.00 46.19 41.92 3khc s LEU 192 CO 0.63 -0.78 1.07 -0.54 -1.32 0.00 0.00 176.35 175.41 3khc s LYS 193 N 1.64 4.39 0.56 1.98 1.02 -1.26 0.66 119.74 128.72 3khc s LYS 193 Ca 0.69 1.66 -0.21 0.00 0.02 0.00 0.00 55.97 58.13 3khc s LYS 193 Cb -0.40 -2.86 -0.04 0.00 -0.52 0.00 0.00 37.83 34.01 3khc s LYS 193 CO 0.31 0.03 1.29 0.00 -0.92 0.00 0.00 175.35 176.06 3khc s ALA 194 N -1.41 2.72 0.00 5.17 0.00 -1.26 -4.80 121.76 122.18 3khc s ALA 194 Ca 0.51 1.20 -0.01 0.00 0.00 0.00 0.00 51.96 53.66 3khc s ALA 194 Cb -0.27 -3.52 0.00 0.00 0.00 0.00 0.00 23.12 19.34 3khc s ALA 194 CO 0.34 -1.27 0.07 0.41 0.00 0.00 0.00 175.76 175.31 3khc n GLY 195 N 0.67 0.81 3.20 0.00 0.00 -1.26 -5.11 105.19 103.49 3khc n GLY 195 Ca 0.11 -0.87 -0.24 0.00 0.00 0.00 0.00 46.02 45.02 3khc n GLY 195 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3khc s PHE 196 N -3.84 1.61 -0.01 1.61 5.36 -1.26 -4.47 117.98 116.98 3khc s PHE 196 Ca 0.02 -0.34 0.01 0.00 -0.96 0.00 0.00 56.93 55.66 3khc s PHE 196 Cb -0.00 -0.99 0.01 0.00 -0.34 0.00 0.00 43.02 41.70 3khc s PHE 196 CO 0.00 0.03 -0.02 -1.58 -1.46 0.00 0.00 175.22 172.19 3khc s HIS 197 N -0.64 0.28 0.43 10.12 5.65 -0.53 -4.92 115.29 125.69 3khc s HIS 197 Ca 0.06 -0.03 0.12 0.00 0.25 0.00 0.00 55.06 55.46 3khc s HIS 197 Cb -0.08 -0.27 1.00 0.00 -1.18 0.00 0.00 32.58 32.06 3khc s HIS 197 CO 0.01 -0.06 2.01 -1.35 -0.65 0.00 0.00 174.74 174.70 3khc h PRO 198 N 6.56 0.41 0.00 2.88 0.11 -1.98 0.68 132.00 140.66 3khc h PRO 198 Ca -0.33 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 65.74 3khc h PRO 198 Cb 1.17 -0.09 -0.00 0.00 0.11 0.00 0.00 31.00 32.19 3khc h PRO 198 CO 0.49 0.27 -1.50 -0.11 -0.21 0.00 0.00 178.00 176.94 3khc n LEU 199 N -4.47 0.44 0.00 2.35 7.94 -1.26 -4.32 117.00 117.68 3khc n LEU 199 Ca 0.07 0.17 0.00 0.00 -1.11 0.00 0.00 56.01 55.14 3khc n LEU 199 Cb 0.27 -0.02 0.00 0.00 0.53 0.00 0.00 43.42 44.20 3khc n LEU 199 CO 0.34 -0.08 0.12 0.35 -1.11 0.00 0.00 177.39 177.01 3khc n THR 200 N -2.49 0.00 0.00 1.96 -2.24 -1.17 -5.04 114.28 105.30 3khc n THR 200 Ca -0.03 -0.47 0.00 0.00 -2.27 0.00 0.00 64.05 61.28 3khc n THR 200 Cb 0.58 1.03 0.00 0.00 -2.10 0.00 0.00 70.33 69.84 3khc n THR 200 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 3khc n ILE 201 N -0.46 0.00 -1.99 2.28 5.41 0.24 -3.52 119.36 121.32 3khc n ILE 201 Ca 0.00 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.75 3khc n ILE 201 Cb 0.01 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 38.94 3khc n ILE 201 CO 0.00 0.00 0.00 -0.90 0.00 0.00 0.00 176.55 175.65 3khc n ASP 202 N 2.06 0.00 -4.19 4.38 3.85 -1.26 -1.45 116.55 119.94 3khc n ASP 202 Ca 0.00 -1.57 -0.11 0.00 -0.71 0.00 0.00 54.79 52.39 3khc n ASP 202 Cb 0.00 -0.11 -0.10 0.00 -1.35 0.00 0.00 41.12 39.56 3khc n ASP 202 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.20 176.19 3khc s ARG 204 N -4.07 1.66 0.06 0.00 3.52 -0.71 -2.09 118.95 117.32 3khc s ARG 204 Ca 0.30 -0.45 0.01 0.00 -0.13 0.00 0.00 55.73 55.47 3khc s ARG 204 Cb 0.07 -1.39 -0.04 0.00 -1.56 0.00 0.00 34.95 32.03 3khc s ARG 204 CO 0.07 0.08 0.15 0.71 -0.81 0.00 0.00 175.30 175.50 3khc s TYR 205 N 0.48 3.38 -0.03 5.12 1.51 0.75 -0.78 117.35 127.77 3khc s TYR 205 Ca -0.11 0.18 0.02 0.00 -1.01 0.00 0.00 57.07 56.15 3khc s TYR 205 Cb -0.14 -1.71 0.01 0.00 -0.11 0.00 0.00 41.96 40.01 3khc s TYR 205 CO 0.03 0.56 -0.08 1.21 -1.11 0.00 0.00 175.55 176.17 3khc s ASN 206 N -2.40 1.12 -0.25 2.29 3.84 -0.47 -0.41 114.94 118.66 3khc s ASN 206 Ca 0.32 -0.17 -0.09 0.00 0.21 0.00 0.00 52.86 53.13 3khc s ASN 206 Cb -0.13 -0.39 -0.04 0.00 -0.55 0.00 0.00 41.25 40.15 3khc s ASN 206 CO 0.25 0.03 0.12 -0.76 -2.79 0.00 0.00 177.10 173.95 3khc s LEU 207 N 0.43 3.79 -0.40 3.21 1.43 -0.58 -1.01 118.68 125.55 3khc s LEU 207 Ca -0.07 -0.05 -0.05 0.00 -1.03 0.00 0.00 54.13 52.93 3khc s LEU 207 Cb -0.11 -2.02 0.09 0.00 0.03 0.00 0.00 46.19 44.18 3khc s LEU 207 CO 0.01 0.01 0.21 -0.89 0.23 0.00 0.00 176.35 175.91 3khc s THR 208 N 1.39 3.60 0.01 5.49 2.01 -0.03 -0.79 115.64 127.33 3khc s THR 208 Ca 0.06 -1.75 -0.21 0.00 0.31 0.00 0.00 61.69 60.10 3khc s THR 208 Cb -0.15 -3.33 -0.06 0.00 0.01 0.00 0.00 72.50 68.98 3khc s THR 208 CO 0.06 -0.57 0.62 -0.36 -0.69 0.00 0.00 174.62 173.68 3khc s PHE 209 N 1.26 3.70 0.03 4.92 0.40 -0.07 -1.11 117.98 127.11 3khc s PHE 209 Ca 0.05 1.25 -0.04 0.00 -0.60 0.00 0.00 56.93 57.58 3khc s PHE 209 Cb -0.23 -2.63 -0.01 0.00 0.51 0.00 0.00 43.02 40.66 3khc s PHE 209 CO -0.02 0.37 0.06 1.03 0.70 0.00 0.00 175.22 177.36 3khc s ARG 210 N -0.27 0.50 -0.47 0.44 0.52 0.14 -2.60 118.95 117.20 3khc s ARG 210 Ca 0.32 -0.68 -0.22 0.00 -0.52 0.00 0.00 55.73 54.63 3khc s ARG 210 Cb -0.19 0.19 0.03 0.00 0.52 0.00 0.00 34.95 35.51 3khc s ARG 210 CO 0.18 -0.11 0.73 -1.14 0.02 0.00 0.00 175.30 174.98 3khc s GLN 211 N -2.16 3.29 -0.08 3.54 0.74 -1.26 -1.60 119.66 122.13 3khc s GLN 211 Ca -0.09 -0.37 0.17 0.00 0.05 0.00 0.00 55.36 55.12 3khc s GLN 211 Cb -0.04 -3.99 -0.26 0.00 1.10 0.00 0.00 33.01 29.82 3khc s GLN 211 CO -0.03 -1.17 0.28 0.00 -0.55 0.00 0.00 175.29 173.82 3khc n ALA 212 N 6.59 2.27 -2.37 1.58 0.00 -1.26 -4.72 120.51 122.60 3khc n ALA 212 Ca -0.01 -0.70 0.00 0.00 0.00 0.00 0.00 53.44 52.73 3khc n ALA 212 Cb 0.47 -0.44 0.00 0.00 0.00 0.00 0.00 19.45 19.48 3khc n ALA 212 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3khc n GLY 213 N 1.63 3.28 3.84 0.00 0.00 -1.26 -4.42 105.19 108.26 3khc n GLY 213 Ca -0.13 -1.90 -0.37 0.00 0.00 0.00 0.00 46.02 43.62 3khc n GLY 213 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3khc s LYS 214 N 3.06 3.94 0.29 1.61 -0.14 -1.26 -4.61 119.74 122.64 3khc s LYS 214 Ca 0.00 0.44 -0.19 0.00 -1.36 0.00 0.00 55.97 54.85 3khc s LYS 214 Cb 0.00 -3.15 -0.09 0.00 -1.68 0.00 0.00 37.83 32.91 3khc s LYS 214 CO 0.00 0.63 0.79 0.21 -0.76 0.00 0.00 175.35 176.22 3khc s LYS 215 N -1.34 4.22 0.00 1.68 2.20 -1.26 -5.13 119.74 120.11 3khc s LYS 215 Ca 0.28 0.90 0.17 0.00 -0.36 0.00 0.00 55.97 56.96 3khc s LYS 215 Cb -0.16 -2.64 0.14 0.00 -1.51 0.00 0.00 37.83 33.65 3khc s LYS 215 CO 0.16 0.25 1.04 0.39 -0.36 0.00 0.00 175.35 176.83