#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3khc s PRO 10 N 0.00 4.14 0.46 3.44 0.04 -1.26 -4.91 135.00 136.91 3khc s PRO 10 Ca 0.00 0.54 0.03 0.00 0.04 0.00 0.00 61.00 61.61 3khc s PRO 10 Cb 0.00 -3.29 -0.02 0.00 0.04 0.00 0.00 34.50 31.23 3khc s PRO 10 CO 0.00 0.51 0.08 1.67 0.04 0.00 0.00 177.00 179.30 3khc s TRP 11 N -0.57 1.81 0.12 0.56 -2.14 -0.97 -4.97 118.94 112.78 3khc s TRP 11 Ca 0.26 -1.16 0.08 0.00 2.66 0.00 0.00 56.10 57.94 3khc s TRP 11 Cb -0.17 -1.35 -0.04 0.00 -3.10 0.00 0.00 33.47 28.80 3khc s TRP 11 CO 0.14 -0.08 -0.11 -0.65 -2.66 0.00 0.00 176.95 173.60 3khc s GLN 12 N -3.77 2.06 -0.30 3.25 -0.21 -1.26 -0.38 119.66 119.05 3khc s GLN 12 Ca 0.15 -1.09 -0.03 0.00 0.02 0.00 0.00 55.36 54.41 3khc s GLN 12 Cb 0.02 -2.25 0.11 0.00 1.00 0.00 0.00 33.01 31.89 3khc s GLN 12 CO 0.09 0.49 0.17 -2.00 -2.12 0.00 0.00 175.29 171.93 3khc s GLU 13 N -2.31 0.25 0.62 2.91 2.12 0.73 -4.90 118.70 118.12 3khc s GLU 13 Ca 0.21 -0.52 -0.19 0.00 0.36 0.00 0.00 54.97 54.84 3khc s GLU 13 Cb -0.11 -1.06 -0.03 0.00 0.26 0.00 0.00 34.13 33.19 3khc s GLU 13 CO 0.13 -1.04 1.18 -2.30 -0.54 0.00 0.00 175.26 172.69 3khc n PRO 14 N 5.14 1.11 -0.00 4.30 -0.02 -1.26 -0.47 135.00 143.81 3khc n PRO 14 Ca -0.03 0.43 -0.01 0.00 -2.02 0.00 0.00 63.50 61.87 3khc n PRO 14 Cb 0.43 -2.40 -0.00 0.00 -0.02 0.00 0.00 33.50 31.50 3khc n PRO 14 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3khc n LEU 15 N -1.35 0.12 -3.84 2.45 4.77 -0.38 -4.81 117.00 113.96 3khc n LEU 15 Ca 0.14 0.02 -0.06 0.00 -0.03 0.00 0.00 56.01 56.08 3khc n LEU 15 Cb 0.47 -0.04 0.02 0.00 -2.33 0.00 0.00 43.42 41.54 3khc n LEU 15 CO 0.49 -0.04 0.65 0.00 -1.33 0.00 0.00 177.39 177.16 3khc s ALA 16 N -2.01 -1.15 0.08 -1.18 0.00 -1.19 -5.03 121.76 111.27 3khc s ALA 16 Ca -0.01 -0.51 -0.31 0.00 0.00 0.00 0.00 51.96 51.13 3khc s ALA 16 Cb 0.00 0.72 -0.09 0.00 0.00 0.00 0.00 23.12 23.75 3khc s ALA 16 CO 0.01 -1.02 1.78 0.00 0.00 0.00 0.00 175.76 176.53 3khc s ALA 17 N -2.40 3.70 0.00 0.00 0.00 -1.26 -1.43 121.76 120.37 3khc s ALA 17 Ca 0.17 1.31 0.00 0.00 0.00 0.00 0.00 51.96 53.45 3khc s ALA 17 Cb -0.04 -3.75 0.00 0.00 0.00 0.00 0.00 23.12 19.33 3khc s ALA 17 CO 0.08 -1.25 0.00 0.41 0.00 0.00 0.00 175.76 175.00 3khc n GLY 18 N 4.19 0.81 3.03 0.00 0.00 -1.26 -2.79 105.19 109.16 3khc n GLY 18 Ca 0.17 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.94 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 -3.19 1.36 0.02 4.61 0.00 -0.51 -2.55 121.76 121.50 3khc s ALA 19 Ca 0.00 -0.49 0.01 0.00 0.00 0.00 0.00 51.96 51.48 3khc s ALA 19 Cb 0.00 -0.64 -0.02 0.00 0.00 0.00 0.00 23.12 22.47 3khc s ALA 19 CO 0.00 0.06 -0.04 0.14 0.00 0.00 0.00 175.76 175.91 3khc s VAL 20 N 0.77 0.26 -0.28 0.00 -7.23 -0.42 -1.25 120.40 112.24 3khc s VAL 20 Ca -0.12 -0.84 -0.12 0.00 -1.81 0.00 0.00 61.98 59.09 3khc s VAL 20 Cb -0.16 -0.35 -0.05 0.00 0.56 0.00 0.00 36.38 36.38 3khc s VAL 20 CO 0.02 -0.38 0.23 -0.63 -0.31 0.00 0.00 175.10 174.03 3khc s ILE 21 N -1.22 5.28 -0.96 -0.62 1.01 0.38 -0.98 121.20 124.09 3khc s ILE 21 Ca -0.12 0.22 -0.17 0.00 0.00 0.00 0.00 60.65 60.59 3khc s ILE 21 Cb -0.09 -3.57 0.15 0.00 0.01 0.00 0.00 42.46 38.97 3khc s ILE 21 CO -0.00 0.22 1.11 -0.76 0.00 0.00 0.00 174.94 175.51 3khc s LEU 22 N 1.82 5.35 0.10 2.97 1.43 0.21 -0.19 118.68 130.37 3khc s LEU 22 Ca 0.08 -2.32 -0.31 0.00 -1.03 0.00 0.00 54.13 50.56 3khc s LEU 22 Cb -0.16 -2.37 -0.09 0.00 0.03 0.00 0.00 46.19 43.60 3khc s LEU 22 CO 0.11 -0.92 1.71 -0.13 0.23 0.00 0.00 176.35 177.34 3khc s ARG 23 N 2.04 4.18 -0.65 1.70 1.81 0.49 -1.99 118.95 126.52 3khc s ARG 23 Ca 0.32 2.43 0.00 0.00 -1.72 0.00 0.00 55.73 56.76 3khc s ARG 23 Cb -0.05 -3.54 0.00 0.00 -0.45 0.00 0.00 34.95 30.90 3khc s ARG 23 CO -0.08 -0.76 0.00 0.54 -0.68 0.00 0.00 175.30 174.32 3khc n ARG 24 N 5.43 -1.49 -0.23 3.54 5.12 -1.25 -2.29 116.66 125.50 3khc n ARG 24 Ca 0.16 0.66 0.11 0.00 -1.93 0.00 0.00 57.85 56.85 3khc n ARG 24 Cb 0.39 -4.89 0.40 0.00 -1.16 0.00 0.00 32.46 27.20 3khc n ARG 24 CO 0.00 0.00 0.00 0.35 -1.93 0.00 0.00 177.63 176.05 3khc h PHE 25 N 0.00 0.74 -0.36 -1.55 3.57 -1.15 -1.29 116.94 116.91 3khc h PHE 25 Ca -0.13 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.40 3khc h PHE 25 Cb 0.93 -0.24 0.00 0.00 2.79 0.00 0.00 35.95 39.43 3khc h PHE 25 CO 0.51 0.30 0.00 0.00 -2.23 0.00 0.00 178.31 176.89 3khc n ALA 26 N -2.45 2.42 -0.11 2.41 0.00 0.47 -4.57 120.51 118.67 3khc n ALA 26 Ca 0.15 -0.97 -0.05 0.00 0.00 0.00 0.00 53.44 52.57 3khc n ALA 26 Cb 0.43 -0.87 0.02 0.00 0.00 0.00 0.00 19.45 19.03 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 4.54 0.13 -0.76 0.00 3.57 -1.33 -1.54 116.94 121.55 3khc h PHE 27 Ca 0.00 0.02 -0.06 0.00 3.53 0.00 0.00 57.97 61.46 3khc h PHE 27 Cb 1.00 -0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.70 3khc h PHE 27 CO 0.23 0.02 0.24 -0.91 -2.23 0.00 0.00 178.31 175.66 3khc h ASN 28 N 0.20 1.10 0.23 0.41 4.21 -1.81 -2.89 115.58 117.04 3khc h ASN 28 Ca 0.18 -0.21 0.00 0.00 1.21 0.00 0.00 56.30 57.49 3khc h ASN 28 Cb 0.21 -0.29 0.00 0.00 -1.12 0.00 0.00 38.32 37.12 3khc h ASN 28 CO -0.24 1.01 -0.05 0.00 -1.29 0.00 0.00 177.43 176.87 3khc n ALA 29 N -2.45 2.68 -0.14 -0.83 0.00 -1.05 -4.53 120.51 114.19 3khc n ALA 29 Ca 0.06 -0.26 -0.03 0.00 0.00 0.00 0.00 53.44 53.21 3khc n ALA 29 Cb 0.23 -1.38 0.05 0.00 0.00 0.00 0.00 19.45 18.35 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 3.81 0.50 -0.16 0.00 0.00 -1.06 -2.46 119.26 119.89 3khc h ALA 30 Ca 0.00 0.10 0.04 0.00 0.00 0.00 0.00 54.91 55.05 3khc h ALA 30 Cb 0.27 0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.15 3khc h ALA 30 CO 0.00 -0.32 -0.13 0.93 0.00 0.00 0.00 179.25 179.73 3khc h GLU 31 N 0.21 -0.14 -0.94 0.00 5.08 -1.82 -1.27 114.58 115.70 3khc h GLU 31 Ca 0.23 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.60 3khc h GLU 31 Cb 0.30 0.03 -0.05 0.00 0.50 0.00 0.00 28.75 29.54 3khc h GLU 31 CO -0.31 -0.09 0.58 0.37 -1.00 0.00 0.00 179.01 178.56 3khc h GLN 32 N -0.14 1.26 -0.37 2.33 5.75 -1.79 -0.61 115.11 121.54 3khc h GLN 32 Ca 0.10 -0.10 -0.06 0.00 -0.15 0.00 0.00 58.65 58.44 3khc h GLN 32 Cb 0.29 -0.27 -0.01 0.00 1.07 0.00 0.00 27.48 28.56 3khc h GLN 32 CO -0.25 0.87 0.02 -0.07 -2.65 0.00 0.00 178.83 176.75 3khc h LEU 33 N 1.29 0.63 -0.60 -2.39 3.38 -1.24 -1.30 115.31 115.08 3khc h LEU 33 Ca 0.34 -0.30 -0.09 0.00 0.09 0.00 0.00 57.88 57.92 3khc h LEU 33 Cb -0.08 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.48 3khc h LEU 33 CO -0.07 0.77 0.01 0.40 0.09 0.00 0.00 178.44 179.64 3khc h ILE 34 N 0.47 1.27 -0.47 1.22 2.04 -0.76 0.50 117.51 121.78 3khc h ILE 34 Ca 0.11 -1.14 0.08 0.00 1.00 0.00 0.00 64.86 64.91 3khc h ILE 34 Cb 0.44 0.81 -0.07 0.00 -0.74 0.00 0.00 36.82 37.26 3khc h ILE 34 CO 0.02 0.41 0.06 -0.09 0.00 0.00 0.00 178.15 178.55 3khc h ARG 35 N 0.95 0.18 -0.31 2.37 2.43 -1.10 -2.13 114.38 116.77 3khc h ARG 35 Ca 0.17 -0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 59.22 3khc h ARG 35 Cb 0.55 -0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.05 3khc h ARG 35 CO 0.03 0.12 -0.26 -0.44 -1.51 0.00 0.00 179.97 177.91 3khc h ASP 36 N 0.18 0.64 -0.92 -3.80 3.32 -0.10 -2.19 116.42 113.55 3khc h ASP 36 Ca 0.23 -0.23 0.15 0.00 0.02 0.00 0.00 57.03 57.20 3khc h ASP 36 Cb 0.32 -0.17 -0.09 0.00 0.22 0.00 0.00 39.33 39.60 3khc h ASP 36 CO -0.33 0.88 0.52 0.40 -1.72 0.00 0.00 179.24 178.98 3khc h ILE 37 N 0.54 0.77 -0.41 0.35 2.04 0.25 0.64 117.51 121.69 3khc h ILE 37 Ca 0.07 -0.26 -0.07 0.00 1.00 0.00 0.00 64.86 65.61 3khc h ILE 37 Cb 0.73 -0.04 -0.01 0.00 -0.74 0.00 0.00 36.82 36.76 3khc h ILE 37 CO 0.06 0.14 -0.02 0.78 0.00 0.00 0.00 178.15 179.10 3khc h ASN 38 N 0.74 0.73 -0.39 1.72 2.35 -0.84 -1.89 115.58 118.00 3khc h ASN 38 Ca 0.50 -0.32 -0.06 0.00 -0.55 0.00 0.00 56.30 55.87 3khc h ASN 38 Cb 0.66 -0.20 -0.01 0.00 0.05 0.00 0.00 38.32 38.82 3khc h ASN 38 CO -0.34 0.88 0.02 -0.78 -1.65 0.00 0.00 177.43 175.56 3khc h ASP 39 N 0.57 0.66 -0.56 5.81 1.82 -0.81 -0.99 116.42 122.93 3khc h ASP 39 Ca 0.11 -0.29 0.04 0.00 -0.39 0.00 0.00 57.03 56.50 3khc h ASP 39 Cb 0.52 -0.18 -0.04 0.00 0.68 0.00 0.00 39.33 40.31 3khc h ASP 39 CO 0.03 0.79 0.31 0.58 -1.61 0.00 0.00 179.24 179.34 3khc h VAL 40 N 0.51 1.01 0.00 2.25 2.07 -0.93 -2.92 116.25 118.24 3khc h VAL 40 Ca 0.11 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.39 3khc h VAL 40 Cb 0.44 0.34 -0.00 0.00 -1.52 0.00 0.00 31.29 30.55 3khc h VAL 40 CO 0.02 0.11 -0.15 0.00 0.02 0.00 0.00 177.57 177.57 3khc h ALA 41 N 1.27 1.04 0.00 1.67 0.00 -0.90 -1.27 119.26 121.07 3khc h ALA 41 Ca 0.24 -0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.89 3khc h ALA 41 Cb 0.09 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 3khc h ALA 41 CO -0.13 0.19 -0.57 0.66 0.00 0.00 0.00 179.25 179.39 3khc h SER 42 N 0.00 0.00 0.25 0.00 4.64 -0.99 -2.87 113.55 114.58 3khc h SER 42 Ca -0.00 0.00 -0.34 0.00 -0.47 0.00 0.00 61.79 60.98 3khc h SER 42 Cb 0.64 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.72 3khc h SER 42 CO 0.02 0.57 -1.78 1.56 -0.87 0.00 0.00 176.83 176.33 3khc h GLN 43 N 0.00 0.29 -2.75 4.77 4.20 -1.37 -3.44 115.11 116.81 3khc h GLN 43 Ca -0.01 -0.49 -0.57 0.00 0.06 0.00 0.00 58.65 57.64 3khc h GLN 43 Cb 1.04 0.18 -0.39 0.00 0.30 0.00 0.00 27.48 28.61 3khc h GLN 43 CO 0.07 1.17 -0.81 -1.12 -0.67 0.00 0.00 178.83 177.47 3khc s SER 44 N -7.04 3.25 0.78 1.46 0.01 -0.55 -4.97 113.70 106.65 3khc s SER 44 Ca -0.16 -2.02 -0.14 0.00 1.31 0.00 0.00 55.95 54.95 3khc s SER 44 Cb 0.06 -0.51 0.07 0.00 0.21 0.00 0.00 66.02 65.86 3khc s SER 44 CO 0.82 -0.34 1.23 -2.84 0.41 0.00 0.00 173.24 172.52 3khc s PRO 45 N 1.23 1.76 0.30 12.44 0.02 -1.08 -4.29 135.00 145.38 3khc s PRO 45 Ca 0.15 1.83 -0.30 0.00 0.02 0.00 0.00 61.00 62.70 3khc s PRO 45 Cb -0.21 -1.78 -0.11 0.00 0.02 0.00 0.00 34.50 32.41 3khc s PRO 45 CO -0.09 -2.14 1.59 -0.06 -0.33 0.00 0.00 177.00 175.97 3khc s PHE 46 N -2.00 2.74 0.01 6.54 0.40 -1.26 -4.67 117.98 119.74 3khc s PHE 46 Ca 0.75 0.81 -0.03 0.00 -0.60 0.00 0.00 56.93 57.85 3khc s PHE 46 Cb -0.31 -4.06 -0.01 0.00 0.51 0.00 0.00 43.02 39.15 3khc s PHE 46 CO 0.49 -3.55 0.04 -0.98 0.70 0.00 0.00 175.22 171.92 3khc s ARG 47 N -0.59 0.38 -0.47 0.44 3.03 -0.50 -4.83 118.95 116.41 3khc s ARG 47 Ca 0.63 -0.51 -0.22 0.00 2.03 0.00 0.00 55.73 57.66 3khc s ARG 47 Cb -0.48 0.15 0.03 0.00 -1.03 0.00 0.00 34.95 33.62 3khc s ARG 47 CO 0.49 -0.08 0.75 -0.65 -1.13 0.00 0.00 175.30 174.68 3khc s GLN 48 N -1.40 3.33 0.51 3.89 -0.21 -1.26 -0.88 119.66 123.64 3khc s GLN 48 Ca -0.15 -0.28 -0.19 0.00 0.02 0.00 0.00 55.36 54.76 3khc s GLN 48 Cb -0.09 -3.97 -0.07 0.00 1.00 0.00 0.00 33.01 29.88 3khc s GLN 48 CO 0.00 -1.14 1.04 -1.64 -2.12 0.00 0.00 175.29 171.42 3khc s MET 49 N 3.17 3.71 -0.22 2.91 -1.94 -1.26 -4.67 119.30 120.99 3khc s MET 49 Ca 0.26 1.30 -0.10 0.00 -1.71 0.00 0.00 55.69 55.44 3khc s MET 49 Cb -0.13 -2.08 -0.05 0.00 2.01 0.00 0.00 34.83 34.57 3khc s MET 49 CO 0.20 -0.50 0.13 0.08 -0.01 0.00 0.00 175.02 174.92 3khc s VAL 50 N -2.13 5.23 0.84 -6.03 1.01 -1.26 -0.83 120.40 117.23 3khc s VAL 50 Ca 0.66 0.13 -0.11 0.00 0.00 0.00 0.00 61.98 62.66 3khc s VAL 50 Cb -0.16 -3.41 0.10 0.00 0.00 0.00 0.00 36.38 32.91 3khc s VAL 50 CO 0.24 0.39 1.09 0.42 0.00 0.00 0.00 175.10 177.24 3khc s THR 51 N 0.78 2.94 0.56 3.92 -4.23 0.20 -4.60 115.64 115.20 3khc s THR 51 Ca 0.07 0.30 0.33 0.00 -1.18 0.00 0.00 61.69 61.21 3khc s THR 51 Cb -0.13 -2.79 0.36 0.00 1.34 0.00 0.00 72.50 71.28 3khc s THR 51 CO 0.02 -0.40 2.24 1.55 -0.54 0.00 0.00 174.62 177.49 3khc h PRO 52 N -1.37 0.00 -0.00 3.99 0.13 -1.86 0.62 132.00 133.51 3khc h PRO 52 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 3khc h PRO 52 Cb 1.26 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 3khc h PRO 52 CO 0.53 0.02 -0.03 0.41 -0.23 0.00 0.00 178.00 178.71 3khc n GLY 53 N -1.11 -0.98 0.60 1.56 0.00 -1.26 -4.94 105.19 99.06 3khc n GLY 53 Ca -0.03 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.77 3khc n GLY 53 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3khc n GLY 54 N 1.16 0.85 3.73 -0.02 0.00 0.21 -5.08 105.19 106.04 3khc n GLY 54 Ca 0.19 -0.01 -0.40 0.00 0.00 0.00 0.00 46.02 45.80 3khc n GLY 54 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3khc s TYR 55 N -2.00 3.65 0.00 1.61 1.51 -1.25 -4.79 117.35 116.08 3khc s TYR 55 Ca 0.00 1.34 -0.30 0.00 -1.01 0.00 0.00 57.07 57.10 3khc s TYR 55 Cb 0.00 -2.80 -0.03 0.00 -0.11 0.00 0.00 41.96 39.02 3khc s TYR 55 CO 0.00 0.19 1.00 0.99 -1.11 0.00 0.00 175.55 176.62 3khc s THR 56 N 0.35 4.78 0.46 -0.71 2.01 -1.26 0.59 115.64 121.86 3khc s THR 56 Ca 0.38 1.99 -0.21 0.00 0.31 0.00 0.00 61.69 64.16 3khc s THR 56 Cb -0.19 -4.28 -0.10 0.00 0.01 0.00 0.00 72.50 67.95 3khc s THR 56 CO 0.20 0.15 1.00 -0.04 -0.69 0.00 0.00 174.62 175.24 3khc s MET 57 N 1.04 3.98 0.05 4.92 1.00 -0.01 -4.96 119.30 125.33 3khc s MET 57 Ca 0.53 1.26 0.02 0.00 0.00 0.00 0.00 55.69 57.50 3khc s MET 57 Cb -0.22 -2.13 -0.25 0.00 0.00 0.00 0.00 34.83 32.23 3khc s MET 57 CO 0.28 -0.26 1.04 0.66 0.00 0.00 0.00 175.02 176.73 3khc h SER 58 N 1.72 0.22 -3.55 3.03 4.64 -1.90 -3.42 113.55 114.28 3khc h SER 58 Ca -0.49 -0.27 -0.52 0.00 -0.47 0.00 0.00 61.79 60.03 3khc h SER 58 Cb 1.20 -0.07 0.05 0.00 -0.31 0.00 0.00 62.40 63.27 3khc h SER 58 CO 0.60 1.22 0.67 -0.69 -0.87 0.00 0.00 176.83 177.76 3khc s VAL 59 N -2.65 2.92 -0.04 0.95 1.01 -1.26 -4.78 120.40 116.55 3khc s VAL 59 Ca -0.04 0.82 -0.05 0.00 0.00 0.00 0.00 61.98 62.71 3khc s VAL 59 Cb 0.08 -3.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.90 3khc s VAL 59 CO 0.85 0.15 0.19 0.00 0.00 0.00 0.00 175.10 176.29 3khc s ALA 60 N -0.35 3.91 0.03 5.51 0.00 -0.49 -4.47 121.76 125.90 3khc s ALA 60 Ca 0.54 -0.68 0.02 0.00 0.00 0.00 0.00 51.96 51.85 3khc s ALA 60 Cb -0.39 -1.96 -0.02 0.00 0.00 0.00 0.00 23.12 20.76 3khc s ALA 60 CO 0.44 0.69 -0.08 -1.64 0.00 0.00 0.00 175.76 175.17 3khc s MET 61 N -1.64 0.56 0.34 0.00 1.00 -0.06 0.12 119.30 119.63 3khc s MET 61 Ca 0.24 -0.64 -0.01 0.00 0.00 0.00 0.00 55.69 55.28 3khc s MET 61 Cb -0.13 -0.41 -0.00 0.00 0.00 0.00 0.00 34.83 34.30 3khc s MET 61 CO 0.14 0.09 0.45 -0.08 0.00 0.00 0.00 175.02 175.61 3khc s THR 62 N -1.04 0.00 0.05 2.05 -1.32 -0.44 -1.41 115.64 113.54 3khc s THR 62 Ca -0.06 -1.66 0.00 0.00 -1.21 0.00 0.00 61.69 58.76 3khc s THR 62 Cb -0.08 -2.63 -0.03 0.00 -1.51 0.00 0.00 72.50 68.25 3khc s THR 62 CO 0.00 0.00 -0.04 0.20 -2.21 0.00 0.00 174.62 172.57 3khc s ASN 63 N -3.26 0.59 0.14 8.08 0.01 -1.26 -0.19 114.94 119.05 3khc s ASN 63 Ca 0.32 -0.80 -0.03 0.00 -0.71 0.00 0.00 52.86 51.64 3khc s ASN 63 Cb 0.00 0.13 -0.03 0.00 0.41 0.00 0.00 41.25 41.76 3khc s ASN 63 CO 0.22 -0.44 0.12 0.00 -1.51 0.00 0.00 177.10 175.50 3khc n GLY 65 N -0.14 -3.54 0.29 0.00 0.00 0.53 -1.26 105.19 101.06 3khc n GLY 65 Ca -0.05 -1.95 0.00 0.00 0.00 0.00 0.00 46.02 44.02 3khc n GLY 65 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 3khc h HIS 66 N 0.00 0.61 -3.69 1.61 3.86 -1.64 -3.43 115.15 112.47 3khc h HIS 66 Ca 0.00 -0.04 -0.52 0.00 -1.16 0.00 0.00 60.37 58.64 3khc h HIS 66 Cb 0.00 -0.18 -0.32 0.00 1.06 0.00 0.00 27.41 27.97 3khc h HIS 66 CO 0.00 0.54 -0.82 -0.51 0.86 0.00 0.00 177.93 178.00 3khc s LEU 67 N -9.20 1.80 -0.07 2.43 1.02 0.11 -4.21 118.68 110.55 3khc s LEU 67 Ca -0.08 -0.31 0.04 0.00 0.02 0.00 0.00 54.13 53.81 3khc s LEU 67 Cb 0.16 -0.85 -0.02 0.00 0.02 0.00 0.00 46.19 45.51 3khc s LEU 67 CO 0.77 0.09 -0.20 -0.83 0.02 0.00 0.00 176.35 176.20 3khc s GLY 68 N 0.31 1.41 0.03 -3.19 0.00 -0.17 -4.06 107.32 101.65 3khc s GLY 68 Ca -0.08 -1.00 -0.30 0.00 0.00 0.00 0.00 44.72 43.34 3khc s GLY 68 CO 0.03 -0.60 1.13 0.86 0.00 0.00 0.00 173.10 174.51 3khc s TRP 69 N -0.24 3.50 0.00 1.90 -0.00 -1.26 -1.32 118.94 121.51 3khc s TRP 69 Ca -0.00 1.43 -0.06 0.00 -0.00 0.00 0.00 56.10 57.46 3khc s TRP 69 Cb -0.13 -3.32 -0.00 0.00 -0.00 0.00 0.00 33.47 30.01 3khc s TRP 69 CO 0.03 -0.87 0.11 0.95 -0.00 0.00 0.00 176.95 177.17 3khc s THR 70 N 1.11 0.08 0.35 5.86 -4.23 0.17 -4.93 115.64 114.06 3khc s THR 70 Ca 0.56 -0.69 -0.11 0.00 -1.18 0.00 0.00 61.69 60.28 3khc s THR 70 Cb -0.26 -0.39 -0.07 0.00 1.34 0.00 0.00 72.50 73.12 3khc s THR 70 CO 0.28 -0.38 0.70 0.42 -0.54 0.00 0.00 174.62 175.11 3khc s THR 71 N -1.31 4.81 0.05 3.99 -4.23 -1.26 -0.46 115.64 117.24 3khc s THR 71 Ca -0.14 0.60 -0.20 0.00 -1.18 0.00 0.00 61.69 60.77 3khc s THR 71 Cb -0.08 -3.69 0.04 0.00 1.34 0.00 0.00 72.50 70.12 3khc s THR 71 CO 0.01 -0.35 0.47 -2.28 -0.54 0.00 0.00 174.62 171.93 3khc s HIS 72 N -2.16 -0.35 0.28 3.99 5.04 -0.90 -4.88 115.29 116.31 3khc s HIS 72 Ca 0.50 0.33 -0.07 0.00 -1.54 0.00 0.00 55.06 54.29 3khc s HIS 72 Cb -0.10 0.29 0.49 0.00 0.04 0.00 0.00 32.58 33.30 3khc s HIS 72 CO 0.26 -0.62 1.57 -0.09 -2.34 0.00 0.00 174.74 173.52 3khc h ARG 73 N 2.82 0.01 -0.39 2.88 2.43 -1.92 0.51 114.38 120.71 3khc h ARG 73 Ca -0.31 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.86 3khc h ARG 73 Cb 1.22 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.76 3khc h ARG 73 CO 0.42 0.00 0.00 0.00 -1.51 0.00 0.00 179.97 178.89 3khc n GLN 74 N -5.56 1.32 0.00 0.20 0.00 -1.26 -4.75 117.38 107.32 3khc n GLN 74 Ca 0.16 -0.36 0.00 0.00 0.00 0.00 0.00 57.00 56.80 3khc n GLN 74 Cb 0.53 -1.26 0.00 0.00 0.00 0.00 0.00 30.24 29.51 3khc n GLN 74 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3khc n GLY 75 N 0.45 -0.37 3.70 2.61 0.00 0.17 -5.03 105.19 106.73 3khc n GLY 75 Ca 0.03 -2.27 -0.42 0.00 0.00 0.00 0.00 46.02 43.37 3khc n GLY 75 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3khc s TYR 76 N -0.64 3.58 0.04 1.61 1.51 -1.26 -2.12 117.35 120.07 3khc s TYR 76 Ca 0.00 1.58 -0.03 0.00 -1.01 0.00 0.00 57.07 57.61 3khc s TYR 76 Cb 0.00 -3.10 -0.02 0.00 -0.11 0.00 0.00 41.96 38.73 3khc s TYR 76 CO 0.00 -0.09 0.03 -0.48 -1.11 0.00 0.00 175.55 173.90 3khc s LEU 77 N 1.42 2.09 -0.11 -1.29 0.05 0.40 -4.99 118.68 116.24 3khc s LEU 77 Ca 0.48 -0.65 -0.17 0.00 0.05 0.00 0.00 54.13 53.84 3khc s LEU 77 Cb -0.19 0.38 -0.05 0.00 -2.05 0.00 0.00 46.19 44.28 3khc s LEU 77 CO 0.22 -0.49 0.43 -0.31 -0.55 0.00 0.00 176.35 175.65 3khc s TYR 78 N -2.70 3.53 0.01 3.48 1.51 -1.26 -0.65 117.35 121.27 3khc s TYR 78 Ca -0.04 0.84 0.03 0.00 -1.01 0.00 0.00 57.07 56.89 3khc s TYR 78 Cb -0.01 -2.47 -0.01 0.00 -0.11 0.00 0.00 41.96 39.36 3khc s TYR 78 CO -0.05 0.25 -0.09 0.45 -1.11 0.00 0.00 175.55 174.99 3khc s SER 79 N 0.35 1.10 0.09 2.29 0.15 -0.44 -4.90 113.70 112.33 3khc s SER 79 Ca 0.24 -0.29 0.20 0.00 0.70 0.00 0.00 55.95 56.79 3khc s SER 79 Cb -0.15 -0.08 0.82 0.00 -1.71 0.00 0.00 66.02 64.90 3khc s SER 79 CO 0.09 0.03 1.62 -0.81 1.20 0.00 0.00 173.24 175.37 3khc n PRO 80 N 2.40 0.07 -4.79 5.44 -0.04 -1.26 -1.00 135.00 135.82 3khc n PRO 80 Ca -0.16 0.26 -0.33 0.00 -0.04 0.00 0.00 63.50 63.23 3khc n PRO 80 Cb 0.56 -1.62 -0.14 0.00 -0.04 0.00 0.00 33.50 32.26 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 -3.09 3.05 -0.45 0.52 -1.09 -1.26 -2.96 121.20 115.91 3khc s ILE 81 Ca 0.07 -0.67 -0.29 0.00 -2.23 0.00 0.00 60.65 57.54 3khc s ILE 81 Cb 0.11 -2.27 0.02 0.00 -1.58 0.00 0.00 42.46 38.74 3khc s ILE 81 CO 0.36 0.53 1.25 -0.62 -1.23 0.00 0.00 174.94 175.23 3khc s ASP 82 N 0.25 6.51 0.61 3.58 2.15 0.81 -4.89 116.67 125.69 3khc s ASP 82 Ca -0.09 0.62 0.40 0.00 0.43 0.00 0.00 52.55 53.91 3khc s ASP 82 Cb -0.15 -2.55 2.00 0.00 -0.30 0.00 0.00 42.92 41.92 3khc s ASP 82 CO 0.05 -1.33 2.21 1.55 -0.17 0.00 0.00 175.17 177.48 3khc h PRO 83 N 9.83 0.00 -0.16 4.34 0.13 -1.97 1.03 132.00 145.21 3khc h PRO 83 Ca -0.25 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.82 3khc h PRO 83 Cb 1.08 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.20 3khc h PRO 83 CO 1.11 0.00 -0.19 0.37 -0.23 0.00 0.00 178.00 179.06 3khc h GLN 84 N 0.00 0.27 0.00 0.86 5.75 -1.95 -3.32 115.11 116.71 3khc h GLN 84 Ca 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 58.65 58.42 3khc h GLN 84 Cb 0.20 -0.03 0.00 0.00 1.07 0.00 0.00 27.48 28.72 3khc h GLN 84 CO 0.00 0.46 -0.01 0.25 -2.65 0.00 0.00 178.83 176.88 3khc n THR 85 N -4.21 0.00 -4.21 2.39 -2.24 -0.56 -5.01 114.28 100.43 3khc n THR 85 Ca -0.01 -0.44 -0.34 0.00 -2.27 0.00 0.00 64.05 60.99 3khc n THR 85 Cb 0.32 1.00 -0.04 0.00 -2.10 0.00 0.00 70.33 69.51 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 -0.88 -2.16 -4.37 3.42 3.02 0.35 -4.99 115.26 109.64 3khc n ASN 86 Ca 0.00 -1.06 -0.19 0.00 -0.03 0.00 0.00 54.58 53.30 3khc n ASN 86 Cb 0.00 -2.59 -0.10 0.00 -0.61 0.00 0.00 39.78 36.48 3khc n ASN 86 CO 0.00 0.00 0.00 -0.54 -2.62 0.00 0.00 177.26 174.10 3khc s LYS 87 N -6.93 1.45 0.78 3.52 1.02 -1.21 -4.96 119.74 113.41 3khc s LYS 87 Ca 0.54 -1.75 -0.12 0.00 0.02 0.00 0.00 55.97 54.66 3khc s LYS 87 Cb -0.30 -0.78 0.07 0.00 -0.52 0.00 0.00 37.83 36.30 3khc s LYS 87 CO 0.94 -0.09 1.12 -2.14 -0.92 0.00 0.00 175.35 174.26 3khc s PRO 88 N -3.84 2.06 0.81 -1.68 0.02 -1.26 -0.13 135.00 130.98 3khc s PRO 88 Ca 0.30 1.35 -0.12 0.00 0.02 0.00 0.00 61.00 62.55 3khc s PRO 88 Cb 0.06 -1.86 0.08 0.00 0.02 0.00 0.00 34.50 32.80 3khc s PRO 88 CO 0.11 -1.82 1.15 -1.58 -0.33 0.00 0.00 177.00 174.53 3khc s TRP 89 N -2.67 2.02 0.64 6.54 0.52 -1.16 -4.64 118.94 120.20 3khc s TRP 89 Ca 0.65 1.67 -0.18 0.00 0.02 0.00 0.00 56.10 58.25 3khc s TRP 89 Cb -0.20 -3.31 -0.02 0.00 -1.15 0.00 0.00 33.47 28.79 3khc s TRP 89 CO 0.53 -2.46 1.22 -2.30 0.02 0.00 0.00 176.95 173.96 3khc n PRO 90 N -3.48 1.08 -1.35 4.98 -0.02 -1.26 -4.72 135.00 130.23 3khc n PRO 90 Ca 0.12 0.42 -0.36 0.00 -2.02 0.00 0.00 63.50 61.66 3khc n PRO 90 Cb 0.52 -2.45 0.08 0.00 -0.02 0.00 0.00 33.50 31.63 3khc n PRO 90 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3khc n ALA 91 N -1.85 -0.43 -2.52 3.55 0.00 -1.26 -0.35 120.51 117.65 3khc n ALA 91 Ca 0.15 -0.19 -0.42 0.00 0.00 0.00 0.00 53.44 52.98 3khc n ALA 91 Cb 0.48 -2.07 -0.03 0.00 0.00 0.00 0.00 19.45 17.83 3khc n ALA 91 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 177.50 178.91 3khc s MET 92 N -3.22 4.35 0.58 0.00 1.75 -1.26 -4.22 119.30 117.27 3khc s MET 92 Ca 0.72 1.59 -0.21 0.00 -1.25 0.00 0.00 55.69 56.55 3khc s MET 92 Cb -0.35 -3.58 -0.04 0.00 2.84 0.00 0.00 34.83 33.70 3khc s MET 92 CO 0.51 -0.45 1.29 -2.30 -0.65 0.00 0.00 175.02 173.43 3khc n PRO 93 N 5.35 1.45 -0.27 4.11 -0.02 -1.26 -4.84 135.00 139.52 3khc n PRO 93 Ca 0.11 0.54 -0.01 0.00 -2.02 0.00 0.00 63.50 62.12 3khc n PRO 93 Cb 0.47 -2.51 0.19 0.00 -0.02 0.00 0.00 33.50 31.63 3khc n PRO 93 CO 0.00 0.00 0.00 1.96 1.98 0.00 0.00 175.50 179.44 3khc h GLN 94 N 1.10 1.10 -0.31 -0.52 4.20 -1.99 -2.06 115.11 116.64 3khc h GLN 94 Ca -0.50 -0.08 -0.05 0.00 0.06 0.00 0.00 58.65 58.08 3khc h GLN 94 Cb 1.32 -0.24 -0.02 0.00 0.30 0.00 0.00 27.48 28.84 3khc h GLN 94 CO 0.55 0.75 -0.01 0.66 -0.67 0.00 0.00 178.83 180.11 3khc h SER 95 N 1.13 0.44 0.58 1.46 4.64 -1.95 0.23 113.55 120.08 3khc h SER 95 Ca 0.30 -0.08 -0.03 0.00 -0.47 0.00 0.00 61.79 61.51 3khc h SER 95 Cb -0.10 -0.12 0.01 0.00 -0.31 0.00 0.00 62.40 61.88 3khc h SER 95 CO -0.06 0.52 -0.28 -0.26 -0.87 0.00 0.00 176.83 175.88 3khc h PHE 96 N 0.46 -0.72 -0.53 4.77 -1.00 -1.76 -2.36 116.94 115.80 3khc h PHE 96 Ca 0.10 -0.02 0.04 0.00 2.81 0.00 0.00 57.97 60.90 3khc h PHE 96 Cb 0.32 0.24 -0.04 0.00 3.61 0.00 0.00 35.95 40.07 3khc h PHE 96 CO 0.01 -0.39 0.28 1.25 -1.61 0.00 0.00 178.31 177.85 3khc h HIS 97 N -0.99 0.52 0.25 -0.55 2.76 -1.25 -0.79 115.15 115.11 3khc h HIS 97 Ca -0.08 0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 58.10 3khc h HIS 97 Cb 0.65 -0.16 0.00 0.00 1.55 0.00 0.00 27.41 29.46 3khc h HIS 97 CO -0.00 0.26 -0.12 -0.91 -1.30 0.00 0.00 177.93 175.86 3khc h ASN 98 N 0.55 -0.29 -0.69 3.26 2.35 -1.02 -1.73 115.58 118.01 3khc h ASN 98 Ca 0.23 -0.09 0.02 0.00 -0.55 0.00 0.00 56.30 55.90 3khc h ASN 98 Cb 0.12 0.07 -0.04 0.00 0.05 0.00 0.00 38.32 38.52 3khc h ASN 98 CO -0.15 -0.08 0.44 0.25 -1.65 0.00 0.00 177.43 176.25 3khc h LEU 99 N -0.49 0.75 -0.10 1.61 5.85 -1.37 -2.08 115.31 119.47 3khc h LEU 99 Ca -0.03 -0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.68 3khc h LEU 99 Cb 0.36 -0.17 -0.00 0.00 0.37 0.00 0.00 40.66 41.22 3khc h LEU 99 CO 0.06 0.53 0.06 0.00 -0.34 0.00 0.00 178.44 178.75 3khc h GLN 101 N 0.11 0.92 -0.65 0.00 4.20 -1.24 -0.54 115.11 117.91 3khc h GLN 101 Ca 0.04 -0.33 0.06 0.00 0.06 0.00 0.00 58.65 58.48 3khc h GLN 101 Cb 0.03 -0.07 -0.05 0.00 0.30 0.00 0.00 27.48 27.69 3khc h GLN 101 CO -0.01 0.98 0.36 0.00 -0.67 0.00 0.00 178.83 179.49 3khc h ARG 102 N 0.83 0.64 -0.12 1.46 3.08 -1.23 -1.38 114.38 117.67 3khc h ARG 102 Ca 0.13 -0.04 -0.03 0.00 0.07 0.00 0.00 59.98 60.11 3khc h ARG 102 Cb 0.64 -0.15 -0.00 0.00 0.08 0.00 0.00 29.97 30.54 3khc h ARG 102 CO 0.04 0.43 -0.06 0.00 -1.07 0.00 0.00 179.97 179.31 3khc h ALA 103 N 1.34 0.17 -0.85 0.04 0.00 -0.70 0.38 119.26 119.63 3khc h ALA 103 Ca 0.29 -0.26 0.07 0.00 0.00 0.00 0.00 54.91 55.01 3khc h ALA 103 Cb 0.18 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.87 3khc h ALA 103 CO -0.18 -0.05 0.56 0.00 0.00 0.00 0.00 179.25 179.58 3khc h ALA 104 N 0.64 1.59 -0.09 0.00 0.00 -1.03 0.20 119.26 120.57 3khc h ALA 104 Ca 0.03 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 3khc h ALA 104 Cb 0.53 -0.23 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 3khc h ALA 104 CO 0.02 0.27 -0.10 1.15 0.00 0.00 0.00 179.25 180.59 3khc h THR 105 N 0.92 1.37 0.00 0.00 2.02 -1.05 0.76 112.91 116.93 3khc h THR 105 Ca 0.37 -1.28 -0.01 0.00 0.77 0.00 0.00 66.41 66.27 3khc h THR 105 Cb 0.26 2.01 -0.00 0.00 -1.74 0.00 0.00 68.15 68.68 3khc h THR 105 CO -0.14 0.36 -0.05 0.00 0.37 0.00 0.00 175.52 176.06 3khc h ALA 106 N 0.56 1.54 -0.02 6.16 0.00 -0.47 -1.60 119.26 125.42 3khc h ALA 106 Ca 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3khc h ALA 106 Cb 0.63 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.41 3khc h ALA 106 CO 0.02 0.06 0.00 0.00 0.00 0.00 0.00 179.25 179.33 3khc n ALA 107 N -2.36 2.59 -1.05 0.00 0.00 0.66 -4.92 120.51 115.43 3khc n ALA 107 Ca -0.03 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.01 3khc n ALA 107 Cb 0.14 -1.22 0.00 0.00 0.00 0.00 0.00 19.45 18.37 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 1.14 0.63 2.86 0.00 0.00 -0.60 -4.93 105.19 104.29 3khc n GLY 108 Ca 0.20 -0.76 -0.29 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.95 3.48 -0.10 1.61 4.02 0.26 -5.00 117.16 118.48 3khc n TYR 109 Ca 0.00 -4.24 0.01 0.00 -0.01 0.00 0.00 57.90 53.67 3khc n TYR 109 Cb 0.15 -0.71 0.31 0.00 -0.02 0.00 0.00 39.34 39.07 3khc n TYR 109 CO 0.00 0.00 0.00 -1.35 -1.01 0.00 0.00 176.86 174.50 3khc h PRO 110 N 5.28 0.75 -0.38 -0.72 0.11 -1.86 -3.21 132.00 131.98 3khc h PRO 110 Ca 0.16 -0.07 -0.23 0.00 0.11 0.00 0.00 66.00 65.97 3khc h PRO 110 Cb 0.74 -0.16 -0.15 0.00 0.11 0.00 0.00 31.00 31.55 3khc h PRO 110 CO 0.77 0.54 -0.26 -3.47 -0.21 0.00 0.00 178.00 175.37 3khc n ASP 111 N -4.41 3.00 -4.66 -2.05 -0.08 -1.26 -4.81 116.55 102.28 3khc n ASP 111 Ca 0.05 -3.82 -0.42 0.00 -1.51 0.00 0.00 54.79 49.09 3khc n ASP 111 Cb 0.09 -0.58 -0.03 0.00 2.34 0.00 0.00 41.12 42.94 3khc n ASP 111 CO 0.00 0.00 0.00 0.12 0.12 0.00 0.00 177.20 177.44 3khc s PHE 112 N -3.35 1.46 -0.53 -0.67 5.36 -1.21 -4.95 117.98 114.08 3khc s PHE 112 Ca 0.45 -0.24 0.03 0.00 -0.96 0.00 0.00 56.93 56.21 3khc s PHE 112 Cb 0.41 -4.15 0.13 0.00 -0.34 0.00 0.00 43.02 39.07 3khc s PHE 112 CO -0.01 -5.04 0.28 -0.65 -1.46 0.00 0.00 175.22 168.33 3khc s GLN 113 N 4.43 2.04 0.44 10.12 -0.21 -1.26 -4.88 119.66 130.35 3khc s GLN 113 Ca 0.85 -2.64 -0.24 0.00 0.02 0.00 0.00 55.36 53.35 3khc s GLN 113 Cb -0.40 -3.36 -0.08 0.00 1.00 0.00 0.00 33.01 30.18 3khc s GLN 113 CO 0.38 -1.12 1.19 -1.25 -2.12 0.00 0.00 175.29 172.37 3khc s PRO 114 N -0.31 3.81 -0.06 2.91 0.04 -1.26 -4.64 135.00 135.49 3khc s PRO 114 Ca 0.17 1.86 0.08 0.00 0.04 0.00 0.00 61.00 63.16 3khc s PRO 114 Cb -0.25 -2.50 0.13 0.00 0.04 0.00 0.00 34.50 31.91 3khc s PRO 114 CO -0.01 -0.53 1.01 -0.40 0.04 0.00 0.00 177.00 177.12 3khc n ASP 115 N -0.31 1.67 -3.65 6.66 5.68 -0.70 -4.94 116.55 120.95 3khc n ASP 115 Ca 0.06 -2.37 -0.06 0.00 -0.50 0.00 0.00 54.79 51.92 3khc n ASP 115 Cb 0.47 -0.21 -0.07 0.00 -1.14 0.00 0.00 41.12 40.17 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 -1.57 -1.79 -0.16 2.12 0.00 -1.05 -0.71 121.76 118.60 3khc s ALA 116 Ca 0.14 2.27 -0.01 0.00 0.00 0.00 0.00 51.96 54.36 3khc s ALA 116 Cb 0.12 -1.44 0.04 0.00 0.00 0.00 0.00 23.12 21.85 3khc s ALA 116 CO 0.01 -0.49 -0.03 0.00 0.00 0.00 0.00 175.76 175.25 3khc s LEU 118 N 1.70 4.20 -0.26 0.00 2.96 0.18 -1.61 118.68 125.85 3khc s LEU 118 Ca 0.01 0.76 -0.09 0.00 -0.22 0.00 0.00 54.13 54.59 3khc s LEU 118 Cb -0.15 -2.74 -0.04 0.00 0.50 0.00 0.00 46.19 43.76 3khc s LEU 118 CO -0.07 -0.13 0.12 -0.63 -1.32 0.00 0.00 176.35 174.32 3khc s ILE 119 N 1.28 4.75 -0.09 6.68 1.01 0.73 -0.80 121.20 134.77 3khc s ILE 119 Ca 0.26 -0.02 -0.03 0.00 0.00 0.00 0.00 60.65 60.86 3khc s ILE 119 Cb -0.15 -3.24 -0.03 0.00 0.01 0.00 0.00 42.46 39.04 3khc s ILE 119 CO 0.10 0.30 0.02 0.20 0.00 0.00 0.00 174.94 175.57 3khc s ASN 120 N 1.64 5.40 -0.16 3.58 0.01 -0.14 -1.32 114.94 123.94 3khc s ASN 120 Ca 0.07 0.19 0.00 0.00 -0.71 0.00 0.00 52.86 52.41 3khc s ASN 120 Cb -0.15 -1.55 0.03 0.00 0.41 0.00 0.00 41.25 39.98 3khc s ASN 120 CO 0.07 0.38 -0.14 -0.60 -1.51 0.00 0.00 177.10 175.30 3khc s ARG 121 N -0.91 2.28 -0.32 -0.60 3.52 0.12 -1.47 118.95 121.58 3khc s ARG 121 Ca 0.14 -0.63 -0.11 0.00 -0.13 0.00 0.00 55.73 54.99 3khc s ARG 121 Cb -0.11 -2.20 -0.02 0.00 -1.56 0.00 0.00 34.95 31.06 3khc s ARG 121 CO 0.03 -0.28 0.20 0.71 -0.81 0.00 0.00 175.30 175.15 3khc s TYR 122 N 1.46 3.21 0.62 5.12 1.51 0.53 -1.40 117.35 128.40 3khc s TYR 122 Ca 0.04 -0.28 -0.03 0.00 -1.01 0.00 0.00 57.07 55.79 3khc s TYR 122 Cb -0.14 -2.42 0.04 0.00 -0.11 0.00 0.00 41.96 39.34 3khc s TYR 122 CO -0.10 -0.36 0.89 0.00 -1.11 0.00 0.00 175.55 174.86 3khc s ALA 123 N 1.69 3.50 0.30 3.71 0.00 -1.26 -1.46 121.76 128.24 3khc s ALA 123 Ca 0.06 -1.07 -0.28 0.00 0.00 0.00 0.00 51.96 50.67 3khc s ALA 123 Cb -0.17 -2.36 -0.14 0.00 0.00 0.00 0.00 23.12 20.45 3khc s ALA 123 CO 0.09 -0.98 1.06 -2.30 0.00 0.00 0.00 175.76 173.63 3khc n PRO 124 N -2.61 1.50 0.00 0.00 -0.02 -1.26 -1.41 135.00 131.19 3khc n PRO 124 Ca 0.07 0.52 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 3khc n PRO 124 Cb 0.60 -1.93 0.00 0.00 -0.02 0.00 0.00 33.50 32.14 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 1.13 2.51 3.74 -1.23 0.00 0.10 -4.87 105.19 106.57 3khc n GLY 125 Ca 0.09 -0.04 -0.37 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.85 2.52 0.26 4.61 0.00 -0.50 -4.09 121.76 123.70 3khc s ALA 126 Ca 0.00 1.26 -0.10 0.00 0.00 0.00 0.00 51.96 53.12 3khc s ALA 126 Cb 0.00 -3.56 -0.01 0.00 0.00 0.00 0.00 23.12 19.55 3khc s ALA 126 CO 0.00 -1.53 0.45 -1.59 0.00 0.00 0.00 175.76 173.09 3khc s LYS 127 N -3.23 1.57 -0.08 0.00 -2.85 -1.26 -0.75 119.74 113.14 3khc s LYS 127 Ca 0.79 -1.37 -0.03 0.00 -1.00 0.00 0.00 55.97 54.37 3khc s LYS 127 Cb -0.39 0.45 0.04 0.00 -2.06 0.00 0.00 37.83 35.87 3khc s LYS 127 CO 0.42 -0.64 0.07 -1.17 0.10 0.00 0.00 175.35 174.13 3khc s LEU 128 N -3.06 0.19 0.73 2.77 2.96 0.05 -4.16 118.68 118.15 3khc s LEU 128 Ca 0.25 -0.12 -0.16 0.00 -0.22 0.00 0.00 54.13 53.89 3khc s LEU 128 Cb 0.00 -0.15 0.04 0.00 0.50 0.00 0.00 46.19 46.58 3khc s LEU 128 CO 0.11 -0.28 1.24 -0.44 -1.32 0.00 0.00 176.35 175.66 3khc s SER 129 N 2.17 4.10 0.14 3.68 0.01 -1.26 -1.29 113.70 121.25 3khc s SER 129 Ca 0.04 2.48 -0.34 0.00 1.31 0.00 0.00 55.95 59.44 3khc s SER 129 Cb -0.13 -2.60 -0.17 0.00 0.21 0.00 0.00 66.02 63.33 3khc s SER 129 CO -0.05 -2.33 1.06 0.18 0.41 0.00 0.00 173.24 172.50 3khc n LEU 130 N -2.62 0.84 -3.57 2.44 4.77 -1.26 -4.63 117.00 112.98 3khc n LEU 130 Ca 0.15 1.14 -0.06 0.00 -0.03 0.00 0.00 56.01 57.21 3khc n LEU 130 Cb 0.49 -1.12 -0.02 0.00 -2.33 0.00 0.00 43.42 40.44 3khc n LEU 130 CO 0.48 -1.65 0.80 -1.38 -1.33 0.00 0.00 177.39 174.30 3khc s HIS 131 N -0.26 -0.24 0.06 -1.77 -3.43 -0.86 -4.93 115.29 103.86 3khc s HIS 131 Ca 0.75 0.11 0.04 0.00 -0.80 0.00 0.00 55.06 55.16 3khc s HIS 131 Cb -0.94 0.55 -0.04 0.00 -1.43 0.00 0.00 32.58 30.71 3khc s HIS 131 CO 0.54 -0.48 0.01 -0.65 -2.00 0.00 0.00 174.74 172.16 3khc s GLN 132 N -2.92 2.68 -0.83 -0.38 -0.21 -1.26 -2.18 119.66 114.55 3khc s GLN 132 Ca 0.08 -0.75 -0.22 0.00 0.02 0.00 0.00 55.36 54.49 3khc s GLN 132 Cb -0.01 -2.61 0.08 0.00 1.00 0.00 0.00 33.01 31.48 3khc s GLN 132 CO -0.06 0.57 1.15 -0.51 -2.12 0.00 0.00 175.29 174.32 3khc s ASP 133 N -2.11 6.39 0.00 5.90 1.11 -1.26 -4.75 116.67 121.96 3khc s ASP 133 Ca 0.25 -1.39 0.00 0.00 0.18 0.00 0.00 52.55 51.58 3khc s ASP 133 Cb -0.12 -2.46 0.00 0.00 1.07 0.00 0.00 42.92 41.42 3khc s ASP 133 CO 0.17 -1.36 0.78 2.29 1.18 0.00 0.00 175.17 178.23 3khc n LYS 134 N 7.70 1.74 0.00 8.23 2.85 -1.26 -4.71 118.16 132.70 3khc n LYS 134 Ca 0.14 -1.08 0.15 0.00 -1.05 0.00 0.00 58.31 56.47 3khc n LYS 134 Cb 0.48 -0.82 0.91 0.00 -0.65 0.00 0.00 35.03 34.95 3khc n LYS 134 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3khc n ALA 135 N -0.30 2.64 -2.71 0.58 0.00 -1.26 -4.81 120.51 114.65 3khc n ALA 135 Ca 0.00 -0.19 -0.35 0.00 0.00 0.00 0.00 53.44 52.89 3khc n ALA 135 Cb 0.33 -1.50 -0.08 0.00 0.00 0.00 0.00 19.45 18.20 3khc n ALA 135 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3khc s GLU 136 N -2.01 4.16 0.36 0.00 8.01 -1.26 -4.88 118.70 123.09 3khc s GLU 136 Ca 0.46 -0.21 0.17 0.00 0.01 0.00 0.00 54.97 55.40 3khc s GLU 136 Cb 0.21 -3.45 0.64 0.00 -4.31 0.00 0.00 34.13 27.22 3khc s GLU 136 CO 0.36 0.23 1.72 -1.00 0.01 0.00 0.00 175.26 176.58 3khc h PRO 137 N 6.90 0.00 -3.95 0.39 0.13 -1.82 -3.39 132.00 130.25 3khc h PRO 137 Ca -0.40 0.00 -0.72 0.00 -0.87 0.00 0.00 66.00 64.01 3khc h PRO 137 Cb 1.16 0.00 -0.32 0.00 0.13 0.00 0.00 31.00 31.97 3khc h PRO 137 CO 0.73 0.41 -0.32 0.34 -0.23 0.00 0.00 178.00 178.93 3khc s ASP 138 N -6.51 5.62 0.00 1.44 -1.08 -1.26 -4.95 116.67 109.93 3khc s ASP 138 Ca -0.00 -2.45 0.21 0.00 -0.52 0.00 0.00 52.55 49.79 3khc s ASP 138 Cb 0.11 -1.95 1.17 0.00 -1.46 0.00 0.00 42.92 40.79 3khc s ASP 138 CO 0.70 -0.52 1.66 0.18 0.52 0.00 0.00 175.17 177.71 3khc n LEU 139 N 4.12 0.00 0.17 -1.34 4.77 -1.26 -2.99 117.00 120.47 3khc n LEU 139 Ca 0.03 0.14 0.03 0.00 -0.03 0.00 0.00 56.01 56.18 3khc n LEU 139 Cb 0.41 -0.14 0.31 0.00 -2.33 0.00 0.00 43.42 41.66 3khc n LEU 139 CO 0.36 -0.05 0.65 0.03 -1.33 0.00 0.00 177.39 177.05 3khc h ARG 140 N 0.00 0.00 -6.58 3.23 3.08 -1.97 -3.42 114.38 108.72 3khc h ARG 140 Ca 0.00 0.00 -0.51 0.00 0.07 0.00 0.00 59.98 59.54 3khc h ARG 140 Cb 0.10 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.12 3khc h ARG 140 CO 0.00 0.44 0.34 0.00 -1.07 0.00 0.00 179.97 179.69 3khc s ALA 141 N -3.82 3.27 0.98 0.04 0.00 -1.16 -4.67 121.76 116.40 3khc s ALA 141 Ca -0.01 0.56 -0.14 0.00 0.00 0.00 0.00 51.96 52.37 3khc s ALA 141 Cb 0.13 -3.25 0.18 0.00 0.00 0.00 0.00 23.12 20.18 3khc s ALA 141 CO 0.72 0.03 1.15 -1.25 0.00 0.00 0.00 175.76 176.41 3khc s PRO 142 N -0.23 0.60 -0.16 0.00 0.04 -1.26 -4.87 135.00 129.12 3khc s PRO 142 Ca 0.45 0.16 -0.05 0.00 0.04 0.00 0.00 61.00 61.60 3khc s PRO 142 Cb -0.24 -1.79 -0.03 0.00 0.04 0.00 0.00 34.50 32.48 3khc s PRO 142 CO 0.30 -2.54 0.00 0.42 0.04 0.00 0.00 177.00 175.22 3khc s ILE 143 N -3.28 4.28 -0.17 0.56 -1.09 0.84 -4.50 121.20 117.84 3khc s ILE 143 Ca 0.66 -0.22 0.00 0.00 -2.23 0.00 0.00 60.65 58.86 3khc s ILE 143 Cb -0.13 -2.89 0.00 0.00 -1.58 0.00 0.00 42.46 37.87 3khc s ILE 143 CO 0.54 0.49 -0.16 -0.69 -1.23 0.00 0.00 174.94 173.90 3khc s VAL 144 N 0.23 2.56 -0.23 2.92 1.01 -0.97 -1.44 120.40 124.48 3khc s VAL 144 Ca 0.00 -0.79 -0.01 0.00 0.00 0.00 0.00 61.98 61.18 3khc s VAL 144 Cb -0.13 -2.09 0.07 0.00 0.00 0.00 0.00 36.38 34.23 3khc s VAL 144 CO 0.02 0.51 0.01 -0.55 0.00 0.00 0.00 175.10 175.09 3khc s SER 145 N 1.00 3.52 -0.15 3.32 0.15 0.03 0.11 113.70 121.68 3khc s SER 145 Ca -0.02 -1.14 -0.12 0.00 0.70 0.00 0.00 55.95 55.37 3khc s SER 145 Cb -0.15 -0.89 -0.05 0.00 -1.71 0.00 0.00 66.02 63.22 3khc s SER 145 CO -0.03 -0.30 0.24 -0.69 1.20 0.00 0.00 173.24 173.66 3khc s VAL 146 N 1.61 5.34 -0.16 4.45 1.01 -0.03 -0.79 120.40 131.83 3khc s VAL 146 Ca -0.00 0.44 -0.07 0.00 0.00 0.00 0.00 61.98 62.35 3khc s VAL 146 Cb -0.18 -3.57 -0.04 0.00 0.00 0.00 0.00 36.38 32.60 3khc s VAL 146 CO -0.10 0.45 0.07 -0.44 0.00 0.00 0.00 175.10 175.08 3khc s SER 147 N 0.07 5.70 -0.07 3.32 0.01 0.71 -1.61 113.70 121.83 3khc s SER 147 Ca 0.15 0.15 -0.03 0.00 1.31 0.00 0.00 55.95 57.53 3khc s SER 147 Cb -0.13 -1.91 0.04 0.00 0.21 0.00 0.00 66.02 64.23 3khc s SER 147 CO 0.03 0.24 0.14 -0.76 0.41 0.00 0.00 173.24 173.30 3khc s LEU 148 N -0.02 0.52 0.00 2.44 1.43 -0.30 -0.59 118.68 122.16 3khc s LEU 148 Ca 0.06 0.28 0.00 0.00 -1.03 0.00 0.00 54.13 53.44 3khc s LEU 148 Cb -0.12 0.28 0.00 0.00 0.03 0.00 0.00 46.19 46.38 3khc s LEU 148 CO 0.01 -0.18 0.00 0.61 0.23 0.00 0.00 176.35 177.02 3khc n GLY 149 N 4.53 1.01 3.77 -3.19 0.00 -1.26 -0.35 105.19 109.69 3khc n GLY 149 Ca -0.20 -1.43 -0.40 0.00 0.00 0.00 0.00 46.02 43.99 3khc n GLY 149 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3khc s LEU 150 N 0.00 4.13 0.56 0.99 1.43 -1.13 -3.71 118.68 120.95 3khc s LEU 150 Ca 0.00 2.84 -0.19 0.00 -1.03 0.00 0.00 54.13 55.75 3khc s LEU 150 Cb 0.00 -3.95 -0.05 0.00 0.03 0.00 0.00 46.19 42.22 3khc s LEU 150 CO 0.00 -1.11 1.11 -2.16 0.23 0.00 0.00 176.35 174.42 3khc s PRO 151 N -2.42 3.32 0.06 1.29 0.04 -1.26 -4.68 135.00 131.34 3khc s PRO 151 Ca 0.60 1.52 -0.00 0.00 0.04 0.00 0.00 61.00 63.15 3khc s PRO 151 Cb -0.42 -2.01 -0.04 0.00 0.04 0.00 0.00 34.50 32.07 3khc s PRO 151 CO 0.54 -0.86 -0.04 0.00 0.04 0.00 0.00 177.00 176.68 3khc s ALA 152 N -1.94 0.60 -0.33 8.56 0.00 -0.95 -4.61 121.76 123.10 3khc s ALA 152 Ca 0.70 -1.24 -0.13 0.00 0.00 0.00 0.00 51.96 51.29 3khc s ALA 152 Cb -0.22 0.26 -0.02 0.00 0.00 0.00 0.00 23.12 23.14 3khc s ALA 152 CO 0.29 -0.35 0.27 0.42 0.00 0.00 0.00 175.76 176.39 3khc s ILE 153 N -3.87 5.25 -0.21 0.00 1.01 -1.26 -1.47 121.20 120.66 3khc s ILE 153 Ca 0.08 -0.04 -0.14 0.00 0.00 0.00 0.00 60.65 60.55 3khc s ILE 153 Cb 0.07 -3.71 -0.04 0.00 0.01 0.00 0.00 42.46 38.79 3khc s ILE 153 CO -0.09 0.02 0.32 0.12 0.00 0.00 0.00 174.94 175.31 3khc s PHE 154 N 1.82 3.37 0.02 3.97 5.36 -0.07 -1.86 117.98 130.59 3khc s PHE 154 Ca 0.08 0.51 -0.00 0.00 -0.96 0.00 0.00 56.93 56.56 3khc s PHE 154 Cb -0.17 -2.43 -0.04 0.00 -0.34 0.00 0.00 43.02 40.04 3khc s PHE 154 CO 0.11 0.05 0.11 1.14 -1.46 0.00 0.00 175.22 175.16 3khc s GLN 155 N 1.12 3.13 -0.12 10.12 -2.07 -0.22 -0.24 119.66 131.37 3khc s GLN 155 Ca 0.16 -0.49 -0.03 0.00 -1.82 0.00 0.00 55.36 53.17 3khc s GLN 155 Cb -0.14 -2.89 0.05 0.00 -1.09 0.00 0.00 33.01 28.93 3khc s GLN 155 CO 0.06 0.63 0.06 0.12 -1.32 0.00 0.00 175.29 174.85 3khc s PHE 156 N -1.28 0.32 0.00 9.60 5.36 0.25 -2.23 117.98 130.00 3khc s PHE 156 Ca 0.26 -0.19 0.00 0.00 -0.96 0.00 0.00 56.93 56.04 3khc s PHE 156 Cb -0.12 -0.68 0.00 0.00 -0.34 0.00 0.00 43.02 41.87 3khc s PHE 156 CO 0.18 -0.40 0.00 0.41 -1.46 0.00 0.00 175.22 173.94 3khc n GLY 157 N 5.24 0.77 0.00 13.12 0.00 0.12 -0.94 105.19 123.50 3khc n GLY 157 Ca -0.06 -1.40 0.00 0.00 0.00 0.00 0.00 46.02 44.56 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 4.85 2.51 0.07 -0.02 0.00 -1.26 -4.81 105.19 106.54 3khc n GLY 158 Ca 0.00 -0.71 -0.06 0.00 0.00 0.00 0.00 46.02 45.26 3khc n GLY 158 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3khc h LEU 159 N 0.00 0.00-10.17 0.99 6.46 -1.94 0.83 115.31 111.48 3khc h LEU 159 Ca 0.00 0.00 -0.49 0.00 -0.12 0.00 0.00 57.88 57.27 3khc h LEU 159 Cb 0.00 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 39.92 3khc h LEU 159 CO 0.00 0.92 -0.31 -0.54 -0.62 0.00 0.00 178.44 177.88 3khc s LYS 160 N -2.75 3.48 0.51 1.25 3.01 -1.26 -4.80 119.74 119.18 3khc s LYS 160 Ca 0.01 -0.48 0.18 0.00 -1.01 0.00 0.00 55.97 54.67 3khc s LYS 160 Cb 0.10 -2.79 1.26 0.00 -1.01 0.00 0.00 37.83 35.39 3khc s LYS 160 CO 0.81 0.32 2.11 -0.09 0.51 0.00 0.00 175.35 179.01 3khc h ARG 161 N 1.28 0.00 0.00 1.68 9.65 -2.01 -3.29 114.38 121.69 3khc h ARG 161 Ca -0.50 0.00 -0.02 0.00 -1.10 0.00 0.00 59.98 58.36 3khc h ARG 161 Cb 1.21 0.00 -0.04 0.00 -1.39 0.00 0.00 29.97 29.75 3khc h ARG 161 CO 0.63 0.06 -0.48 0.27 2.80 0.00 0.00 179.97 183.26 3khc n ASN 162 N -4.35 1.69 -4.94 -3.80 6.94 -1.26 -5.02 115.26 104.53 3khc n ASN 162 Ca -0.03 -3.52 -0.26 0.00 -0.02 0.00 0.00 54.58 50.75 3khc n ASN 162 Cb 0.14 -0.48 -0.03 0.00 -2.36 0.00 0.00 39.78 37.05 3khc n ASN 162 CO 0.00 0.00 0.00 1.51 -1.03 0.00 0.00 177.26 177.74 3khc s ASP 163 N -2.99 6.32 -0.04 0.53 1.47 -1.24 -4.99 116.67 115.74 3khc s ASP 163 Ca 0.36 0.17 -0.34 0.00 1.18 0.00 0.00 52.55 53.92 3khc s ASP 163 Cb 0.35 -1.90 -0.17 0.00 -0.34 0.00 0.00 42.92 40.86 3khc s ASP 163 CO -0.06 0.06 0.93 -2.65 0.68 0.00 0.00 175.17 174.12 3khc n PRO 164 N -0.49 0.00 -3.62 2.11 -0.01 -1.26 -4.71 135.00 127.01 3khc n PRO 164 Ca -0.07 0.00 -0.36 0.00 -0.01 0.00 0.00 63.50 63.06 3khc n PRO 164 Cb 0.54 -1.25 -0.07 0.00 -0.01 0.00 0.00 33.50 32.71 3khc n PRO 164 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 175.50 174.98 3khc s LEU 165 N 0.22 4.26 0.23 2.45 1.43 -1.26 -4.46 118.68 121.55 3khc s LEU 165 Ca 0.77 0.45 -0.25 0.00 -1.03 0.00 0.00 54.13 54.06 3khc s LEU 165 Cb -1.07 -2.27 -0.09 0.00 0.03 0.00 0.00 46.19 42.79 3khc s LEU 165 CO 0.49 0.17 0.83 -0.54 0.23 0.00 0.00 176.35 177.53 3khc s LYS 166 N 0.21 4.54 -0.28 1.70 1.02 -0.12 -4.86 119.74 121.94 3khc s LYS 166 Ca 0.14 1.18 0.01 0.00 0.02 0.00 0.00 55.97 57.33 3khc s LYS 166 Cb -0.12 -3.05 0.06 0.00 -0.52 0.00 0.00 37.83 34.19 3khc s LYS 166 CO 0.03 0.45 -0.05 1.03 -0.92 0.00 0.00 175.35 175.88 3khc s ARG 167 N -1.59 2.22 -0.08 1.68 0.52 -1.26 -0.58 118.95 119.86 3khc s ARG 167 Ca 0.42 -1.39 0.02 0.00 -0.52 0.00 0.00 55.73 54.26 3khc s ARG 167 Cb -0.21 -3.03 -0.02 0.00 0.52 0.00 0.00 34.95 32.21 3khc s ARG 167 CO 0.25 -0.64 -0.12 -0.51 0.02 0.00 0.00 175.30 174.30 3khc s LEU 168 N 1.13 2.82 -0.54 2.53 1.43 0.66 -4.93 118.68 121.78 3khc s LEU 168 Ca -0.05 -0.21 -0.24 0.00 -1.03 0.00 0.00 54.13 52.61 3khc s LEU 168 Cb -0.20 -1.60 0.04 0.00 0.03 0.00 0.00 46.19 44.46 3khc s LEU 168 CO -0.04 0.29 0.90 -0.22 0.23 0.00 0.00 176.35 177.50 3khc s LEU 169 N -0.38 4.21 -0.16 1.79 2.96 -1.26 -0.89 118.68 124.94 3khc s LEU 169 Ca 0.04 -0.39 -0.17 0.00 -0.22 0.00 0.00 54.13 53.40 3khc s LEU 169 Cb -0.12 -2.81 -0.04 0.00 0.50 0.00 0.00 46.19 43.72 3khc s LEU 169 CO 0.02 -1.16 0.43 -0.76 -1.32 0.00 0.00 176.35 173.56 3khc s LEU 170 N 3.75 4.22 0.31 -0.68 1.43 -0.54 -4.97 118.68 122.19 3khc s LEU 170 Ca 0.29 0.66 0.10 0.00 -1.03 0.00 0.00 54.13 54.14 3khc s LEU 170 Cb -0.13 -2.59 -0.05 0.00 0.03 0.00 0.00 46.19 43.45 3khc s LEU 170 CO 0.19 -0.03 -0.02 -1.61 0.23 0.00 0.00 176.35 175.11 3khc s GLU 171 N 0.94 2.10 -0.41 1.70 2.02 -1.26 -2.23 118.70 121.56 3khc s GLU 171 Ca 0.22 -1.64 -0.44 0.00 0.02 0.00 0.00 54.97 53.14 3khc s GLU 171 Cb -0.15 -1.99 -0.18 0.00 0.10 0.00 0.00 34.13 31.91 3khc s GLU 171 CO 0.08 0.23 1.72 1.58 0.02 0.00 0.00 175.26 178.89 3khc n HIS 172 N -0.90 1.83 0.00 1.61 -0.00 -1.24 -0.99 115.22 115.53 3khc n HIS 172 Ca -0.05 0.86 0.00 0.00 -0.00 0.00 0.00 57.72 58.53 3khc n HIS 172 Cb 0.61 -2.33 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 4.41 2.83 3.76 1.57 0.00 0.24 -4.75 105.19 113.25 3khc n GLY 173 Ca 0.31 0.00 -0.41 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 -0.02 6.42 -0.14 1.61 -0.00 -0.16 -0.40 116.67 123.97 3khc s ASP 174 Ca 0.00 2.93 0.01 0.00 -0.00 0.00 0.00 52.55 55.50 3khc s ASP 174 Cb 0.00 -2.64 0.02 0.00 -0.00 0.00 0.00 42.92 40.29 3khc s ASP 174 CO 0.00 -0.86 -0.16 -0.69 -0.00 0.00 0.00 175.17 173.46 3khc s VAL 175 N -0.38 1.69 -0.17 -1.27 1.01 -0.84 -0.21 120.40 120.23 3khc s VAL 175 Ca 0.59 -0.73 -0.09 0.00 0.00 0.00 0.00 61.98 61.75 3khc s VAL 175 Cb -0.46 -1.55 -0.05 0.00 0.00 0.00 0.00 36.38 34.32 3khc s VAL 175 CO 0.52 0.48 0.14 -0.69 0.00 0.00 0.00 175.10 175.55 3khc s VAL 176 N 1.22 5.43 -0.06 2.92 1.01 0.03 0.68 120.40 131.63 3khc s VAL 176 Ca 0.00 0.22 0.04 0.00 0.00 0.00 0.00 61.98 62.24 3khc s VAL 176 Cb -0.14 -3.46 -0.00 0.00 0.00 0.00 0.00 36.38 32.78 3khc s VAL 176 CO -0.07 0.49 -0.20 -0.69 0.00 0.00 0.00 175.10 174.64 3khc s VAL 177 N -0.08 1.65 0.05 2.92 1.01 -0.15 -0.79 120.40 125.02 3khc s VAL 177 Ca 0.11 -0.82 -0.01 0.00 0.00 0.00 0.00 61.98 61.26 3khc s VAL 177 Cb -0.11 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.80 3khc s VAL 177 CO 0.00 0.47 -0.03 -1.66 0.00 0.00 0.00 175.10 173.88 3khc s TRP 178 N 0.16 0.50 -3.21 5.22 -2.14 -0.52 -1.30 118.94 117.65 3khc s TRP 178 Ca -0.09 -1.01 0.00 0.00 2.66 0.00 0.00 56.10 57.66 3khc s TRP 178 Cb -0.14 -0.37 0.00 0.00 -3.10 0.00 0.00 33.47 29.86 3khc s TRP 178 CO 0.04 -0.36 0.00 0.41 -2.66 0.00 0.00 176.95 174.39 3khc n GLY 179 N 0.27 -1.80 7.00 3.67 0.00 -1.06 -0.11 105.19 113.16 3khc n GLY 179 Ca -0.15 -1.14 0.00 0.00 0.00 0.00 0.00 46.02 44.72 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 -0.32 3.24 0.45 -0.02 0.00 -1.26 -1.51 105.19 105.78 3khc n GLY 180 Ca 0.00 -0.04 0.26 0.00 0.00 0.00 0.00 46.02 46.24 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 0.21 -0.48 1.61 4.39 -1.94 -0.53 114.58 117.84 3khc h GLU 181 Ca 0.00 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.69 3khc h GLU 181 Cb 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.60 3khc h GLU 181 CO 0.00 0.14 0.00 -1.13 -1.16 0.00 0.00 179.01 176.86 3khc n SER 182 N -4.42 3.27 -0.27 1.42 3.41 -0.57 -4.62 113.62 111.85 3khc n SER 182 Ca 0.23 -1.97 0.12 0.00 -0.26 0.00 0.00 58.87 56.99 3khc n SER 182 Cb 0.96 -0.31 0.38 0.00 -0.26 0.00 0.00 64.21 64.97 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 3.94 0.67 -0.54 4.33 9.65 -1.04 -2.21 114.38 129.19 3khc h ARG 183 Ca 0.00 -0.04 0.00 0.00 -1.10 0.00 0.00 59.98 58.84 3khc h ARG 183 Cb 0.88 -0.15 0.00 0.00 -1.39 0.00 0.00 29.97 29.31 3khc h ARG 183 CO 0.00 0.45 0.00 1.28 2.80 0.00 0.00 179.97 184.50 3khc n LEU 184 N -4.56 4.40 -4.77 3.80 4.77 -1.26 -4.71 117.00 114.68 3khc n LEU 184 Ca 0.17 -2.50 -0.40 0.00 -0.03 0.00 0.00 56.01 53.26 3khc n LEU 184 Cb 0.46 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 41.02 3khc n LEU 184 CO 0.30 0.77 0.99 -0.36 -1.33 0.00 0.00 177.39 177.76 3khc s PHE 185 N -1.92 2.72 0.58 -1.77 2.99 -0.83 -4.73 117.98 115.01 3khc s PHE 185 Ca 0.46 1.37 -0.19 0.00 0.00 0.00 0.00 56.93 58.57 3khc s PHE 185 Cb 0.30 -3.74 -0.04 0.00 0.00 0.00 0.00 43.02 39.54 3khc s PHE 185 CO 0.20 -2.33 1.15 0.71 -0.00 0.00 0.00 175.22 174.95 3khc s TYR 186 N -1.24 2.58 0.13 0.36 2.02 0.29 -4.61 117.35 116.88 3khc s TYR 186 Ca 0.58 1.54 -0.26 0.00 -0.37 0.00 0.00 57.07 58.56 3khc s TYR 186 Cb -0.40 -3.32 0.07 0.00 -0.40 0.00 0.00 41.96 37.91 3khc s TYR 186 CO 0.51 -1.77 0.98 -3.38 -1.57 0.00 0.00 175.55 170.32 3khc s HIS 187 N -1.82 -0.14 0.00 2.71 -3.43 -0.93 0.12 115.29 111.81 3khc s HIS 187 Ca 0.73 -0.14 0.00 0.00 -0.80 0.00 0.00 55.06 54.85 3khc s HIS 187 Cb -0.25 0.63 0.00 0.00 -1.43 0.00 0.00 32.58 31.53 3khc s HIS 187 CO 0.31 -0.76 0.00 0.41 -2.00 0.00 0.00 174.74 172.69 3khc n GLY 188 N -0.46 -0.38 3.04 -1.38 0.00 -0.95 -2.02 105.19 103.04 3khc n GLY 188 Ca -0.06 -0.99 -0.26 0.00 0.00 0.00 0.00 46.02 44.71 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 1.28 0.53 -0.61 -1.09 -0.41 -1.06 121.20 117.84 3khc s ILE 189 Ca 0.00 -0.54 -0.18 0.00 -2.23 0.00 0.00 60.65 57.70 3khc s ILE 189 Cb 0.00 -1.17 -0.07 0.00 -1.58 0.00 0.00 42.46 39.65 3khc s ILE 189 CO 0.00 0.39 1.04 -1.10 -1.23 0.00 0.00 174.94 174.04 3khc s GLN 190 N 0.78 3.64 -0.28 2.79 -0.21 -0.78 -0.77 119.66 124.83 3khc s GLN 190 Ca -0.12 1.25 -0.40 0.00 0.02 0.00 0.00 55.36 56.11 3khc s GLN 190 Cb -0.16 -2.08 -0.18 0.00 1.00 0.00 0.00 33.01 31.60 3khc s GLN 190 CO 0.02 -0.55 1.25 -2.30 -2.12 0.00 0.00 175.29 171.59 3khc n PRO 191 N -1.45 0.00 -2.00 2.91 -0.02 -1.26 -4.65 135.00 128.54 3khc n PRO 191 Ca 0.09 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.15 3khc n PRO 191 Cb 0.53 -1.34 -0.03 0.00 -0.02 0.00 0.00 33.50 32.63 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 1.66 4.37 0.31 2.45 2.96 0.07 -4.74 118.68 125.75 3khc s LEU 192 Ca 0.89 2.55 -0.20 0.00 -0.22 0.00 0.00 54.13 57.15 3khc s LEU 192 Cb -1.27 -3.59 -0.09 0.00 0.50 0.00 0.00 46.19 41.74 3khc s LEU 192 CO 0.65 -0.77 0.81 -0.54 -1.32 0.00 0.00 176.35 175.17 3khc s LYS 193 N 1.05 4.24 0.59 1.98 -0.14 -1.26 0.02 119.74 126.21 3khc s LYS 193 Ca 0.68 0.94 -0.19 0.00 -1.36 0.00 0.00 55.97 56.04 3khc s LYS 193 Cb -0.42 -2.61 -0.04 0.00 -1.68 0.00 0.00 37.83 33.08 3khc s LYS 193 CO 0.32 0.23 1.19 0.00 -0.76 0.00 0.00 175.35 176.33 3khc s ALA 194 N -1.79 2.56 0.00 5.17 0.00 -1.26 -4.85 121.76 121.59 3khc s ALA 194 Ca 0.51 0.96 0.00 0.00 0.00 0.00 0.00 51.96 53.43 3khc s ALA 194 Cb -0.14 -3.43 0.00 0.00 0.00 0.00 0.00 23.12 19.55 3khc s ALA 194 CO 0.19 -1.12 0.00 0.41 0.00 0.00 0.00 175.76 175.24 3khc n GLY 195 N 0.41 -1.33 3.21 0.00 0.00 -1.26 -5.10 105.19 101.12 3khc n GLY 195 Ca 0.13 -0.94 -0.23 0.00 0.00 0.00 0.00 46.02 44.98 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 -2.74 1.56 0.01 1.61 5.36 -1.26 -4.54 117.98 117.98 3khc s PHE 196 Ca 0.00 -0.37 0.02 0.00 -0.96 0.00 0.00 56.93 55.62 3khc s PHE 196 Cb 0.00 -0.92 -0.01 0.00 -0.34 0.00 0.00 43.02 41.75 3khc s PHE 196 CO 0.00 0.08 -0.07 -1.58 -1.46 0.00 0.00 175.22 172.19 3khc s HIS 197 N -0.87 0.60 0.35 10.12 5.65 0.04 -4.90 115.29 126.28 3khc s HIS 197 Ca 0.05 -0.21 0.02 0.00 0.25 0.00 0.00 55.06 55.17 3khc s HIS 197 Cb -0.09 -0.38 0.64 0.00 -1.18 0.00 0.00 32.58 31.57 3khc s HIS 197 CO 0.02 -0.02 2.01 -1.35 -0.65 0.00 0.00 174.74 174.74 3khc h PRO 198 N 5.59 0.82 0.02 2.88 0.11 -1.99 0.19 132.00 139.62 3khc h PRO 198 Ca -0.31 -0.05 -0.30 0.00 0.11 0.00 0.00 66.00 65.45 3khc h PRO 198 Cb 1.19 -0.18 -0.04 0.00 0.11 0.00 0.00 31.00 32.08 3khc h PRO 198 CO 0.48 0.55 -1.71 -0.07 -0.21 0.00 0.00 178.00 177.04 3khc h LEU 199 N 0.84 0.08 -0.59 2.35 3.38 -2.00 -3.37 115.31 115.99 3khc h LEU 199 Ca 0.23 -0.16 0.00 0.00 0.09 0.00 0.00 57.88 58.03 3khc h LEU 199 Cb -0.08 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 40.64 3khc h LEU 199 CO -0.05 1.14 -0.26 0.35 0.09 0.00 0.00 178.44 179.72 3khc n THR 200 N -3.14 0.00 0.00 0.22 -2.24 -1.22 -5.05 114.28 102.85 3khc n THR 200 Ca -0.18 -0.37 0.00 0.00 -2.27 0.00 0.00 64.05 61.23 3khc n THR 200 Cb 1.05 1.09 0.00 0.00 -2.10 0.00 0.00 70.33 70.37 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 -0.88 2.28 2.08 0.65 -3.63 119.36 119.40 3khc n ILE 201 Ca 0.04 0.00 0.02 0.00 0.56 0.00 0.00 62.75 63.36 3khc n ILE 201 Cb 0.20 0.00 0.02 0.00 -0.75 0.00 0.00 39.64 39.11 3khc n ILE 201 CO 0.00 0.00 0.00 -0.90 0.56 0.00 0.00 176.55 176.21 3khc n ASP 202 N 3.95 1.04 -4.13 4.38 5.75 -1.26 -0.78 116.55 125.50 3khc n ASP 202 Ca 0.00 -1.86 -0.11 0.00 -0.01 0.00 0.00 54.79 52.81 3khc n ASP 202 Cb 0.00 -0.11 -0.09 0.00 -1.03 0.00 0.00 41.12 39.89 3khc n ASP 202 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 3khc s ARG 204 N -4.08 3.38 0.01 0.00 3.52 -0.53 -2.83 118.95 118.41 3khc s ARG 204 Ca 0.29 -0.68 -0.01 0.00 -0.13 0.00 0.00 55.73 55.20 3khc s ARG 204 Cb 0.06 -2.69 -0.04 0.00 -1.56 0.00 0.00 34.95 30.72 3khc s ARG 204 CO 0.07 0.14 0.15 0.71 -0.81 0.00 0.00 175.30 175.56 3khc s TYR 205 N 0.55 3.44 -0.03 5.12 2.02 0.52 -0.34 117.35 128.63 3khc s TYR 205 Ca -0.08 0.27 0.03 0.00 -0.37 0.00 0.00 57.07 56.92 3khc s TYR 205 Cb -0.16 -1.77 0.00 0.00 -0.40 0.00 0.00 41.96 39.63 3khc s TYR 205 CO 0.04 0.60 -0.10 1.21 -1.57 0.00 0.00 175.55 175.72 3khc s ASN 206 N -2.02 1.37 -0.29 2.29 3.84 -0.54 -1.15 114.94 118.44 3khc s ASN 206 Ca 0.27 -0.21 -0.04 0.00 0.21 0.00 0.00 52.86 53.09 3khc s ASN 206 Cb -0.12 -0.36 0.03 0.00 -0.55 0.00 0.00 41.25 40.25 3khc s ASN 206 CO 0.19 0.08 0.03 -0.76 -2.79 0.00 0.00 177.10 173.85 3khc s LEU 207 N 0.14 3.80 -0.36 3.21 1.43 -0.64 -0.97 118.68 125.30 3khc s LEU 207 Ca -0.03 -1.01 -0.11 0.00 -1.03 0.00 0.00 54.13 51.95 3khc s LEU 207 Cb -0.09 -1.77 0.01 0.00 0.03 0.00 0.00 46.19 44.37 3khc s LEU 207 CO 0.01 -0.23 0.21 -0.89 0.23 0.00 0.00 176.35 175.68 3khc s THR 208 N 1.36 4.75 -0.10 5.49 2.01 0.02 -0.85 115.64 128.32 3khc s THR 208 Ca -0.01 -0.64 -0.12 0.00 0.31 0.00 0.00 61.69 61.22 3khc s THR 208 Cb -0.18 -3.56 -0.05 0.00 0.01 0.00 0.00 72.50 68.72 3khc s THR 208 CO -0.00 -0.14 0.28 -0.36 -0.69 0.00 0.00 174.62 173.71 3khc s PHE 209 N 1.60 3.59 0.06 4.92 0.08 0.12 -0.65 117.98 127.70 3khc s PHE 209 Ca 0.04 0.70 -0.02 0.00 0.12 0.00 0.00 56.93 57.76 3khc s PHE 209 Cb -0.18 -2.20 -0.03 0.00 -0.57 0.00 0.00 43.02 40.03 3khc s PHE 209 CO 0.07 0.53 0.01 1.03 -0.10 0.00 0.00 175.22 176.76 3khc s ARG 210 N -0.50 0.65 -0.42 0.44 0.52 -0.27 -2.29 118.95 117.08 3khc s ARG 210 Ca 0.18 -1.17 -0.18 0.00 -0.52 0.00 0.00 55.73 54.05 3khc s ARG 210 Cb -0.14 0.23 0.02 0.00 0.52 0.00 0.00 34.95 35.58 3khc s ARG 210 CO 0.07 -0.14 0.46 -1.14 0.02 0.00 0.00 175.30 174.57 3khc s GLN 211 N -3.88 3.14 -0.03 3.54 0.74 -1.26 -1.71 119.66 120.20 3khc s GLN 211 Ca 0.06 -0.70 0.22 0.00 0.05 0.00 0.00 55.36 55.00 3khc s GLN 211 Cb 0.07 -3.96 -0.33 0.00 1.10 0.00 0.00 33.01 29.89 3khc s GLN 211 CO -0.10 -0.86 0.49 0.00 -0.55 0.00 0.00 175.29 174.27 3khc n ALA 212 N 5.68 2.78 -1.69 1.58 0.00 -1.26 -4.75 120.51 122.85 3khc n ALA 212 Ca -0.07 -0.52 0.00 0.00 0.00 0.00 0.00 53.44 52.85 3khc n ALA 212 Cb 0.47 -0.75 0.00 0.00 0.00 0.00 0.00 19.45 19.17 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 1.26 1.60 2.94 0.00 0.00 -1.26 -4.31 105.19 105.43 3khc n GLY 213 Ca -0.04 -1.77 -0.25 0.00 0.00 0.00 0.00 46.02 43.96 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 2.80 1.50 0.00 1.61 1.02 -1.26 -4.36 119.74 121.05 3khc s LYS 214 Ca 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 55.97 55.70 3khc s LYS 214 Cb 0.00 -1.44 0.00 0.00 -0.52 0.00 0.00 37.83 35.87 3khc s LYS 214 CO 0.00 -0.15 0.46 1.63 -0.92 0.00 0.00 175.35 176.37