#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2k s PRO 5 N 0.00 -0.80 0.16 1.97 0.02 -1.26 -4.79 135.00 130.30 1a2k s PRO 5 Ca 0.00 0.74 -0.14 0.00 0.02 0.00 0.00 61.00 61.62 1a2k s PRO 5 Cb 0.00 -1.58 0.04 0.00 0.02 0.00 0.00 34.50 32.99 1a2k s PRO 5 CO 0.00 -3.62 1.74 0.97 -0.33 0.00 0.00 177.00 175.76 1a2k h ILE 6 N -2.54 1.19 -0.72 2.83 6.09 -2.04 -2.56 117.51 119.76 1a2k h ILE 6 Ca -0.61 -0.55 -0.02 0.00 -1.37 0.00 0.00 64.86 62.31 1a2k h ILE 6 Cb 1.34 0.62 -0.03 0.00 0.47 0.00 0.00 36.82 39.21 1a2k h ILE 6 CO 0.52 0.22 0.39 4.11 -3.07 0.00 0.00 178.15 180.31 1a2k h TRP 7 N 0.68 0.98 -0.47 2.19 0.09 -1.96 -0.84 115.95 116.61 1a2k h TRP 7 Ca 0.18 -0.02 -0.08 0.00 0.09 0.00 0.00 58.89 59.06 1a2k h TRP 7 Cb 0.12 -0.31 -0.02 0.00 0.08 0.00 0.00 29.16 29.02 1a2k h TRP 7 CO -0.01 0.69 -0.02 1.49 0.09 0.00 0.00 178.44 180.68 1a2k h GLU 8 N 1.00 0.79 -0.33 0.12 4.81 -1.81 -0.42 114.58 118.74 1a2k h GLU 8 Ca 0.25 -0.22 -0.12 0.00 -0.13 0.00 0.00 59.36 59.14 1a2k h GLU 8 Cb 0.04 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.32 1a2k h GLU 8 CO -0.04 0.82 -0.24 1.96 -0.73 0.00 0.00 179.01 180.77 1a2k h GLN 9 N 0.74 0.75 -0.08 1.92 4.20 -1.00 -2.16 115.11 119.46 1a2k h GLN 9 Ca 0.14 -0.36 -0.13 0.00 0.06 0.00 0.00 58.65 58.36 1a2k h GLN 9 Cb 0.48 -0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.26 1a2k h GLN 9 CO 0.02 0.98 -0.44 0.82 -0.67 0.00 0.00 178.83 179.55 1a2k h ILE 10 N 0.52 1.39 0.27 2.54 2.04 -1.10 -2.61 117.51 120.56 1a2k h ILE 10 Ca 0.06 -1.80 0.00 0.00 1.00 0.00 0.00 64.86 64.12 1a2k h ILE 10 Cb 0.80 2.27 -0.02 0.00 -0.74 0.00 0.00 36.82 39.13 1a2k h ILE 10 CO 0.06 0.53 -0.30 1.23 0.00 0.00 0.00 178.15 179.68 1a2k h GLY 11 N 0.00 -0.67 0.63 5.37 0.00 -1.13 -1.45 103.07 105.83 1a2k h GLY 11 Ca -0.03 0.35 0.06 0.00 0.00 0.00 0.00 47.33 47.71 1a2k h GLY 11 CO 0.09 -0.26 0.33 1.76 0.00 0.00 0.00 176.54 178.47 1a2k h SER 12 N -0.61 0.47 -0.21 0.19 0.02 -1.46 0.28 113.55 112.23 1a2k h SER 12 Ca -0.01 0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.98 1a2k h SER 12 Cb 0.57 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 63.05 1a2k h SER 12 CO -0.08 0.30 0.14 0.28 -1.14 0.00 0.00 176.83 176.33 1a2k h SER 13 N 0.61 0.25 -0.12 3.07 0.02 -1.32 0.17 113.55 116.23 1a2k h SER 13 Ca 0.29 -0.01 0.04 0.00 -0.84 0.00 0.00 61.79 61.28 1a2k h SER 13 Cb 0.22 -0.06 -0.06 0.00 0.14 0.00 0.00 62.40 62.64 1a2k h SER 13 CO -0.20 0.18 -0.37 0.15 -1.14 0.00 0.00 176.83 175.45 1a2k h PHE 14 N 0.29 -1.04 -0.02 3.45 3.57 -0.90 0.84 116.94 123.13 1a2k h PHE 14 Ca 0.08 0.04 0.03 0.00 3.53 0.00 0.00 57.97 61.66 1a2k h PHE 14 Cb -0.03 0.47 -0.05 0.00 2.79 0.00 0.00 35.95 39.13 1a2k h PHE 14 CO -0.06 -0.44 -0.30 0.82 -2.23 0.00 0.00 178.31 176.10 1a2k h ILE 15 N -0.45 0.34 -0.18 1.41 1.08 0.01 0.26 117.51 119.97 1a2k h ILE 15 Ca 0.08 0.00 0.05 0.00 -0.39 0.00 0.00 64.86 64.61 1a2k h ILE 15 Cb 0.59 0.34 -0.06 0.00 -3.07 0.00 0.00 36.82 34.62 1a2k h ILE 15 CO -0.37 0.00 -0.20 -0.61 -0.69 0.00 0.00 178.15 176.28 1a2k h GLN 16 N -0.43 -0.22 -0.62 2.37 4.15 -0.55 -1.65 115.11 118.16 1a2k h GLN 16 Ca 0.07 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.50 1a2k h GLN 16 Cb 0.53 0.05 -0.03 0.00 0.21 0.00 0.00 27.48 28.24 1a2k h GLN 16 CO -0.27 -0.15 0.39 1.25 -1.93 0.00 0.00 178.83 178.13 1a2k h HIS 17 N -0.23 0.80 0.29 3.99 2.76 -0.66 -1.36 115.15 120.74 1a2k h HIS 17 Ca 0.12 0.01 -0.01 0.00 -2.20 0.00 0.00 60.37 58.28 1a2k h HIS 17 Cb 0.40 -0.27 -0.00 0.00 1.55 0.00 0.00 27.41 29.09 1a2k h HIS 17 CO -0.33 0.53 -0.17 -0.92 -1.30 0.00 0.00 177.93 175.73 1a2k h TYR 18 N 0.84 -0.45 0.00 5.26 5.03 -0.03 -1.44 116.97 126.18 1a2k h TYR 18 Ca 0.22 -0.01 -0.09 0.00 2.58 0.00 0.00 58.73 61.44 1a2k h TYR 18 Cb -0.06 0.16 -0.01 0.00 1.55 0.00 0.00 36.73 38.37 1a2k h TYR 18 CO -0.02 -0.27 -0.44 1.88 -1.32 0.00 0.00 178.16 177.98 1a2k h TYR 19 N -0.44 0.00 0.13 -3.82 0.05 -1.23 0.28 116.97 111.94 1a2k h TYR 19 Ca -0.03 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.74 1a2k h TYR 19 Cb 0.36 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.11 1a2k h TYR 19 CO -0.08 0.44 -0.06 1.96 -1.05 0.00 0.00 178.16 179.37 1a2k h GLN 20 N 0.00 -0.17 0.07 4.88 7.50 -1.18 0.05 115.11 126.26 1a2k h GLN 20 Ca -0.00 0.01 0.02 0.00 0.50 0.00 0.00 58.65 59.17 1a2k h GLN 20 Cb 0.79 0.04 -0.03 0.00 0.05 0.00 0.00 27.48 28.33 1a2k h GLN 20 CO 0.06 0.00 -0.18 1.25 -1.50 0.00 0.00 178.83 178.46 1a2k h LEU 21 N -0.31 -0.51 -0.56 1.46 5.85 -1.08 -1.70 115.31 118.45 1a2k h LEU 21 Ca -0.02 0.06 0.10 0.00 0.84 0.00 0.00 57.88 58.87 1a2k h LEU 21 Cb 0.25 0.20 -0.08 0.00 0.37 0.00 0.00 40.66 41.40 1a2k h LEU 21 CO 0.03 -0.25 0.10 0.15 -0.34 0.00 0.00 178.44 178.12 1a2k h PHE 22 N -0.33 0.15 0.00 1.25 3.04 -0.28 -0.11 116.94 120.65 1a2k h PHE 22 Ca 0.03 0.04 0.00 0.00 3.98 0.00 0.00 57.97 62.02 1a2k h PHE 22 Cb 0.37 0.02 0.00 0.00 2.56 0.00 0.00 35.95 38.90 1a2k h PHE 22 CO -0.20 -0.04 0.00 -0.44 -2.02 0.00 0.00 178.31 175.61 1a2k h ASP 23 N 0.23 0.00 0.00 0.41 3.32 -0.79 -3.35 116.42 116.23 1a2k h ASP 23 Ca 0.29 0.00 -0.30 0.00 0.02 0.00 0.00 57.03 57.04 1a2k h ASP 23 Cb 0.42 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.92 1a2k h ASP 23 CO -0.39 0.00 -2.13 0.59 -1.72 0.00 0.00 179.24 175.58 1a2k n ASN 24 N -2.60 2.40 -3.15 6.45 3.02 -0.66 -4.66 115.26 116.06 1a2k n ASN 24 Ca 0.04 -0.10 0.01 0.00 -0.03 0.00 0.00 54.58 54.50 1a2k n ASN 24 Cb 0.40 -0.27 -0.01 0.00 -0.61 0.00 0.00 39.78 39.29 1a2k n ASN 24 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1a2k s ASP 25 N -5.90 -1.37 0.00 6.41 -1.08 -0.14 -5.04 116.67 109.55 1a2k s ASP 25 Ca -0.26 -0.67 0.25 0.00 -0.52 0.00 0.00 52.55 51.35 1a2k s ASP 25 Cb 0.07 1.76 1.46 0.00 -1.46 0.00 0.00 42.92 44.75 1a2k s ASP 25 CO 0.47 -0.16 1.89 -2.11 0.52 0.00 0.00 175.17 175.79 1a2k n ARG 26 N 4.35 0.92 0.00 4.34 1.85 -1.23 -2.02 116.66 124.87 1a2k n ARG 26 Ca 0.10 0.00 0.14 0.00 -1.00 0.00 0.00 57.85 57.09 1a2k n ARG 26 Cb 0.58 -1.42 0.60 0.00 -1.05 0.00 0.00 32.46 31.17 1a2k n ARG 26 CO 0.00 0.00 0.00 0.25 -0.01 0.00 0.00 177.63 177.87 1a2k n THR 27 N -0.92 0.00 -1.09 8.89 -2.24 -1.26 -3.38 114.28 114.29 1a2k n THR 27 Ca 0.18 -0.03 -0.01 0.00 -2.27 0.00 0.00 64.05 61.93 1a2k n THR 27 Cb 0.08 -0.23 0.28 0.00 -2.10 0.00 0.00 70.33 68.36 1a2k n THR 27 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1a2k n GLN 28 N -1.23 3.25 0.00 -0.78 6.02 -0.86 -4.56 117.38 119.23 1a2k n GLN 28 Ca 0.11 -3.04 0.12 0.00 -0.01 0.00 0.00 57.00 54.19 1a2k n GLN 28 Cb 0.29 -2.05 0.17 0.00 1.02 0.00 0.00 30.24 29.68 1a2k n GLN 28 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1a2k n LEU 29 N -0.38 2.69 -0.15 1.08 7.94 -1.22 -4.42 117.00 122.55 1a2k n LEU 29 Ca 0.33 -0.90 -0.02 0.00 -1.11 0.00 0.00 56.01 54.31 1a2k n LEU 29 Cb 1.18 -0.00 0.20 0.00 0.53 0.00 0.00 43.42 45.32 1a2k n LEU 29 CO 0.31 0.45 1.02 1.23 -1.11 0.00 0.00 177.39 179.29 1a2k h GLY 30 N 4.74 0.93 1.06 -3.96 0.00 -1.86 -3.25 103.07 100.73 1a2k h GLY 30 Ca 0.00 -0.50 0.12 0.00 0.00 0.00 0.00 47.33 46.95 1a2k h GLY 30 CO 0.00 0.47 0.36 0.00 0.00 0.00 0.00 176.54 177.37 1a2k h ALA 31 N 1.37 2.27 0.00 3.60 0.00 -1.96 -0.06 119.26 124.48 1a2k h ALA 31 Ca 0.19 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.06 1a2k h ALA 31 Cb 0.22 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.00 1a2k h ALA 31 CO -0.01 -0.40 -0.16 -0.84 0.00 0.00 0.00 179.25 177.83 1a2k h ILE 32 N 0.16 0.31 -2.73 0.00 3.07 -1.89 -3.47 117.51 112.96 1a2k h ILE 32 Ca 0.24 -1.21 -0.58 0.00 1.55 0.00 0.00 64.86 64.86 1a2k h ILE 32 Cb 0.75 1.96 -0.07 0.00 -0.27 0.00 0.00 36.82 39.19 1a2k h ILE 32 CO -0.04 0.16 -0.57 -0.31 -1.05 0.00 0.00 178.15 176.34 1a2k s TYR 33 N -3.32 3.15 0.00 0.16 2.02 -0.04 -0.19 117.35 119.13 1a2k s TYR 33 Ca 0.04 -0.01 0.00 0.00 -0.37 0.00 0.00 57.07 56.73 1a2k s TYR 33 Cb 0.07 -1.52 0.00 0.00 -0.40 0.00 0.00 41.96 40.12 1a2k s TYR 33 CO 0.66 0.52 0.00 0.44 -1.57 0.00 0.00 175.55 175.60 1a2k n ILE 34 N -0.30 0.00 0.44 2.71 -5.35 -1.26 -4.77 119.36 110.84 1a2k n ILE 34 Ca -0.08 0.00 0.12 0.00 -0.27 0.00 0.00 62.75 62.51 1a2k n ILE 34 Cb 0.54 -0.47 0.10 0.00 -1.74 0.00 0.00 39.64 38.07 1a2k n ILE 34 CO 0.00 0.00 0.00 0.44 -1.76 0.00 0.00 176.55 175.23 1a2k h ASP 35 N 0.00 0.00 0.51 7.28 3.32 -1.96 -0.26 116.42 125.32 1a2k h ASP 35 Ca 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 57.03 56.87 1a2k h ASP 35 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 1a2k h ASP 35 CO 0.00 0.09 -0.41 0.00 -1.72 0.00 0.00 179.24 177.20 1a2k n ALA 36 N -1.93 3.34 -1.67 3.45 0.00 -1.26 -3.65 120.51 118.79 1a2k n ALA 36 Ca 0.02 -0.33 -0.45 0.00 0.00 0.00 0.00 53.44 52.69 1a2k n ALA 36 Cb 0.47 -1.16 -0.03 0.00 0.00 0.00 0.00 19.45 18.73 1a2k n ALA 36 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1a2k n SER 37 N -1.38 2.85 -4.52 0.00 7.64 -1.17 -4.71 113.62 112.32 1a2k n SER 37 Ca 0.07 1.13 -0.34 0.00 1.01 0.00 0.00 58.87 60.74 1a2k n SER 37 Cb 0.33 -1.43 -0.12 0.00 -1.01 0.00 0.00 64.21 61.98 1a2k n SER 37 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1a2k s LEU 39 N 0.33 2.26 -0.33 0.00 2.96 -0.25 -0.81 118.68 122.84 1a2k s LEU 39 Ca -0.03 -0.49 0.02 0.00 -0.22 0.00 0.00 54.13 53.41 1a2k s LEU 39 Cb -0.14 -1.46 0.08 0.00 0.50 0.00 0.00 46.19 45.17 1a2k s LEU 39 CO 0.02 0.17 0.03 -0.89 -1.32 0.00 0.00 176.35 174.36 1a2k s THR 40 N 0.31 2.53 -0.48 3.68 2.01 -0.16 0.02 115.64 123.54 1a2k s THR 40 Ca -0.16 -1.98 -0.10 0.00 0.31 0.00 0.00 61.69 59.76 1a2k s THR 40 Cb -0.17 -2.69 0.12 0.00 0.01 0.00 0.00 72.50 69.77 1a2k s THR 40 CO 0.08 -0.40 0.37 0.86 -0.69 0.00 0.00 174.62 174.84 1a2k s TRP 41 N 1.04 3.40 -1.13 4.92 -0.11 -0.57 -1.18 118.94 125.31 1a2k s TRP 41 Ca 0.03 -1.78 -0.15 0.00 1.22 0.00 0.00 56.10 55.42 1a2k s TRP 41 Cb -0.20 -3.54 -0.03 0.00 -1.50 0.00 0.00 33.47 28.20 1a2k s TRP 41 CO -0.06 -1.00 0.82 0.39 -4.62 0.00 0.00 176.95 172.49 1a2k n GLU 42 N 4.96 -1.83 0.00 5.86 -0.58 -0.27 -2.49 120.64 126.30 1a2k n GLU 42 Ca -0.09 0.59 0.00 0.00 -0.42 0.00 0.00 57.16 57.24 1a2k n GLU 42 Cb 0.41 -4.72 0.00 0.00 -0.57 0.00 0.00 31.44 26.55 1a2k n GLU 42 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1a2k n GLY 43 N -1.54 2.07 3.69 0.62 0.00 -1.26 -5.01 105.19 103.75 1a2k n GLY 43 Ca -0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.50 1a2k n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a2k s GLN 44 N 0.00 4.40 -0.11 1.61 -0.21 -1.04 -5.03 119.66 119.28 1a2k s GLN 44 Ca 0.00 1.19 -0.16 0.00 0.02 0.00 0.00 55.36 56.41 1a2k s GLN 44 Cb 0.00 -3.53 -0.05 0.00 1.00 0.00 0.00 33.01 30.43 1a2k s GLN 44 CO 0.00 -0.23 0.40 -0.65 -2.12 0.00 0.00 175.29 172.68 1a2k s GLN 45 N 1.77 4.22 -0.03 2.91 -0.21 -1.26 -1.51 119.66 125.54 1a2k s GLN 45 Ca 0.44 0.31 0.04 0.00 0.02 0.00 0.00 55.36 56.17 1a2k s GLN 45 Cb -0.18 -3.39 -0.00 0.00 1.00 0.00 0.00 33.01 30.44 1a2k s GLN 45 CO 0.17 0.29 -0.16 -0.06 -2.12 0.00 0.00 175.29 173.42 1a2k s PHE 46 N 0.23 1.57 -0.12 0.91 0.08 0.10 -5.00 117.98 115.75 1a2k s PHE 46 Ca 0.22 -0.41 0.01 0.00 0.12 0.00 0.00 56.93 56.87 1a2k s PHE 46 Cb -0.15 -1.05 0.02 0.00 -0.57 0.00 0.00 43.02 41.27 1a2k s PHE 46 CO 0.09 -0.13 -0.15 -0.65 -0.10 0.00 0.00 175.22 174.28 1a2k s GLN 47 N -0.04 2.23 0.00 0.44 -0.21 -1.26 -1.09 119.66 119.72 1a2k s GLN 47 Ca -0.01 -0.56 0.00 0.00 0.02 0.00 0.00 55.36 54.81 1a2k s GLN 47 Cb -0.10 -1.93 0.00 0.00 1.00 0.00 0.00 33.01 31.98 1a2k s GLN 47 CO 0.01 -0.10 0.00 0.41 -2.12 0.00 0.00 175.29 173.49 1a2k n GLY 48 N 4.34 -1.19 0.09 3.09 0.00 0.10 -4.38 105.19 107.24 1a2k n GLY 48 Ca -0.18 -1.44 -0.02 0.00 0.00 0.00 0.00 46.02 44.37 1a2k n GLY 48 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1a2k n LYS 49 N -0.38 -0.10 -0.21 1.61 4.81 -0.12 -1.82 118.16 121.95 1a2k n LYS 49 Ca 0.00 0.70 -0.06 0.00 -0.87 0.00 0.00 58.31 58.08 1a2k n LYS 49 Cb 0.00 -1.04 0.09 0.00 0.02 0.00 0.00 35.03 34.10 1a2k n LYS 49 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1a2k h ALA 50 N -0.25 1.02 -0.44 3.14 0.00 -1.88 -1.00 119.26 119.85 1a2k h ALA 50 Ca 0.04 -0.25 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 1a2k h ALA 50 Cb 0.09 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1a2k h ALA 50 CO -0.21 0.63 -0.02 0.00 0.00 0.00 0.00 179.25 179.65 1a2k h ALA 51 N 1.17 0.59 -0.55 0.00 0.00 -1.56 -1.93 119.26 116.98 1a2k h ALA 51 Ca 0.20 -0.28 0.01 0.00 0.00 0.00 0.00 54.91 54.84 1a2k h ALA 51 Cb 0.38 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 1a2k h ALA 51 CO 0.01 0.40 0.36 0.82 0.00 0.00 0.00 179.25 180.83 1a2k h ILE 52 N 0.62 1.12 -0.47 0.00 2.04 -1.22 -1.80 117.51 117.80 1a2k h ILE 52 Ca 0.12 -0.25 -0.12 0.00 1.00 0.00 0.00 64.86 65.62 1a2k h ILE 52 Cb 0.52 0.34 -0.01 0.00 -0.74 0.00 0.00 36.82 36.92 1a2k h ILE 52 CO 0.03 0.13 -0.16 0.58 0.00 0.00 0.00 178.15 178.73 1a2k h VAL 53 N 0.72 1.27 0.05 1.67 2.07 -1.14 -1.94 116.25 118.96 1a2k h VAL 53 Ca 0.21 -1.31 0.03 0.00 0.82 0.00 0.00 66.70 66.45 1a2k h VAL 53 Cb -0.06 1.12 -0.04 0.00 -1.52 0.00 0.00 31.29 30.79 1a2k h VAL 53 CO -0.06 0.45 -0.29 -0.08 0.02 0.00 0.00 177.57 177.61 1a2k h GLU 54 N 0.79 -0.45 0.39 1.57 4.81 -1.18 0.12 114.58 120.63 1a2k h GLU 54 Ca 0.11 0.03 -0.01 0.00 -0.13 0.00 0.00 59.36 59.36 1a2k h GLU 54 Cb 0.72 0.10 -0.00 0.00 0.63 0.00 0.00 28.75 30.20 1a2k h GLU 54 CO 0.06 -0.30 -0.24 -0.22 -0.73 0.00 0.00 179.01 177.58 1a2k h LYS 55 N -0.47 -0.58 -0.82 1.92 1.63 -1.17 -2.08 116.57 115.00 1a2k h LYS 55 Ca 0.05 0.04 0.09 0.00 -0.85 0.00 0.00 60.65 59.98 1a2k h LYS 55 Cb 0.53 0.13 -0.06 0.00 -0.60 0.00 0.00 32.23 32.23 1a2k h LYS 55 CO -0.21 -0.39 0.53 -0.07 -3.45 0.00 0.00 179.45 175.86 1a2k h LEU 56 N -0.60 0.72 -0.72 5.20 3.38 -1.28 -1.17 115.31 120.84 1a2k h LEU 56 Ca -0.04 0.02 -0.12 0.00 0.09 0.00 0.00 57.88 57.82 1a2k h LEU 56 Cb 0.50 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 1a2k h LEU 56 CO 0.04 0.44 -0.57 0.28 0.09 0.00 0.00 178.44 178.72 1a2k h SER 57 N 0.80 0.00 1.19 -0.43 0.02 -0.67 -3.23 113.55 111.22 1a2k h SER 57 Ca 0.37 0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 61.27 1a2k h SER 57 Cb 0.39 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.92 1a2k h SER 57 CO -0.14 0.57 -0.27 0.77 -1.14 0.00 0.00 176.83 176.61 1a2k h SER 58 N 0.00 0.00 -1.37 3.07 4.64 -0.49 -3.46 113.55 115.95 1a2k h SER 58 Ca -0.01 0.00 -0.77 0.00 -0.47 0.00 0.00 61.79 60.54 1a2k h SER 58 Cb 1.10 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 63.22 1a2k h SER 58 CO 0.07 0.27 0.66 0.18 -0.87 0.00 0.00 176.83 177.14 1a2k n LEU 59 N -3.31 1.66 -4.22 5.97 4.77 -1.08 -4.81 117.00 115.98 1a2k n LEU 59 Ca 0.01 1.12 -0.43 0.00 -0.03 0.00 0.00 56.01 56.68 1a2k n LEU 59 Cb 0.52 -1.06 0.00 0.00 -2.33 0.00 0.00 43.42 40.55 1a2k n LEU 59 CO 0.35 -0.83 1.94 -0.81 -1.33 0.00 0.00 177.39 176.71 1a2k n PRO 60 N 4.02 3.28 -3.85 3.23 -0.04 -1.26 -4.85 135.00 135.54 1a2k n PRO 60 Ca 0.25 -3.37 -0.12 0.00 -0.04 0.00 0.00 63.50 60.22 1a2k n PRO 60 Cb 0.09 -3.19 -0.10 0.00 -0.04 0.00 0.00 33.50 30.26 1a2k n PRO 60 CO 0.00 0.00 0.00 -0.59 -0.04 0.00 0.00 175.50 174.87 1a2k s PHE 61 N 2.36 -0.02 -0.12 0.54 -0.12 -1.26 -5.07 117.98 114.29 1a2k s PHE 61 Ca 0.46 -0.02 0.17 0.00 -0.05 0.00 0.00 56.93 57.49 1a2k s PHE 61 Cb 0.05 -0.01 -0.22 0.00 -0.63 0.00 0.00 43.02 42.21 1a2k s PHE 61 CO 0.01 -0.30 0.47 1.04 -0.05 0.00 0.00 175.22 176.39 1a2k n GLN 62 N 1.51 0.65 -3.89 1.99 6.02 -1.26 -4.96 117.38 117.45 1a2k n GLN 62 Ca -0.22 0.09 -0.11 0.00 -0.01 0.00 0.00 57.00 56.76 1a2k n GLN 62 Cb 0.56 -1.66 -0.10 0.00 1.02 0.00 0.00 30.24 30.06 1a2k n GLN 62 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 177.06 174.46 1a2k s LYS 63 N -2.78 0.48 -0.03 -1.09 -2.85 -1.26 -5.03 119.74 107.17 1a2k s LYS 63 Ca -0.07 -0.45 -0.20 0.00 -1.00 0.00 0.00 55.97 54.25 1a2k s LYS 63 Cb 0.08 0.20 0.04 0.00 -2.06 0.00 0.00 37.83 36.09 1a2k s LYS 63 CO 0.83 -0.11 0.44 -1.50 0.10 0.00 0.00 175.35 175.11 1a2k s ILE 64 N -1.51 0.04 -0.05 3.79 2.07 -1.26 -1.07 121.20 123.21 1a2k s ILE 64 Ca -0.14 -0.30 -0.02 0.00 -1.41 0.00 0.00 60.65 58.78 1a2k s ILE 64 Cb -0.07 -0.74 0.03 0.00 0.13 0.00 0.00 42.46 41.81 1a2k s ILE 64 CO 0.01 -0.17 0.10 -1.58 -1.91 0.00 0.00 174.94 171.39 1a2k s GLN 65 N -1.22 0.04 0.15 3.50 0.74 -0.95 -4.63 119.66 117.28 1a2k s GLN 65 Ca -0.12 0.29 0.08 0.00 0.05 0.00 0.00 55.36 55.66 1a2k s GLN 65 Cb -0.03 -0.21 -0.04 0.00 1.10 0.00 0.00 33.01 33.83 1a2k s GLN 65 CO 0.06 -0.16 -0.10 -1.01 -0.55 0.00 0.00 175.29 173.53 1a2k s HIS 66 N 1.11 2.68 -0.00 1.67 3.76 -1.26 -1.78 115.29 121.46 1a2k s HIS 66 Ca -0.09 -0.20 0.02 0.00 -0.15 0.00 0.00 55.06 54.65 1a2k s HIS 66 Cb -0.12 -1.35 -0.01 0.00 1.11 0.00 0.00 32.58 32.22 1a2k s HIS 66 CO -0.05 0.47 -0.08 -1.54 -0.85 0.00 0.00 174.74 172.70 1a2k s SER 67 N -2.56 0.88 0.06 1.40 1.04 0.07 -5.01 113.70 109.58 1a2k s SER 67 Ca 0.23 -0.14 -0.19 0.00 0.48 0.00 0.00 55.95 56.33 1a2k s SER 67 Cb -0.10 -0.10 -0.07 0.00 0.10 0.00 0.00 66.02 65.86 1a2k s SER 67 CO 0.14 0.09 0.55 -0.63 0.98 0.00 0.00 173.24 174.37 1a2k s ILE 68 N -0.20 4.78 -0.25 -1.02 -1.09 -1.26 -1.98 121.20 120.18 1a2k s ILE 68 Ca 0.03 1.17 -0.13 0.00 -2.23 0.00 0.00 60.65 59.48 1a2k s ILE 68 Cb -0.03 -3.87 -0.15 0.00 -1.58 0.00 0.00 42.46 36.82 1a2k s ILE 68 CO -0.00 0.56 -0.17 0.41 -1.23 0.00 0.00 174.94 174.50 1a2k n THR 69 N 1.75 1.54 -3.75 2.92 -1.04 0.35 -4.94 114.28 111.11 1a2k n THR 69 Ca -0.11 -0.35 -0.13 0.00 -2.04 0.00 0.00 64.05 61.42 1a2k n THR 69 Cb 0.51 -1.84 -0.09 0.00 -1.82 0.00 0.00 70.33 67.08 1a2k n THR 69 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1a2k s ALA 70 N -2.48 -0.86 -0.16 2.41 0.00 -0.70 -5.02 121.76 114.95 1a2k s ALA 70 Ca -0.35 0.65 -0.04 0.00 0.00 0.00 0.00 51.96 52.23 1a2k s ALA 70 Cb 0.12 -0.22 0.05 0.00 0.00 0.00 0.00 23.12 23.07 1a2k s ALA 70 CO 0.54 -0.22 0.06 1.14 0.00 0.00 0.00 175.76 177.28 1a2k s GLN 71 N -0.67 0.30 -0.20 0.00 -2.07 -1.26 -1.09 119.66 114.68 1a2k s GLN 71 Ca -0.08 -0.15 -0.06 0.00 -1.82 0.00 0.00 55.36 53.26 1a2k s GLN 71 Cb -0.04 -1.75 -0.03 0.00 -1.09 0.00 0.00 33.01 30.10 1a2k s GLN 71 CO 0.03 -0.60 0.03 -0.51 -1.32 0.00 0.00 175.29 172.92 1a2k s ASP 72 N 2.03 5.21 -0.10 12.60 1.01 -0.04 -4.96 116.67 132.41 1a2k s ASP 72 Ca 0.01 -0.08 0.03 0.00 0.71 0.00 0.00 52.55 53.22 1a2k s ASP 72 Cb -0.16 -1.89 -0.01 0.00 1.01 0.00 0.00 42.92 41.87 1a2k s ASP 72 CO -0.08 0.10 -0.20 -1.00 0.21 0.00 0.00 175.17 174.21 1a2k s HIS 73 N 0.77 2.64 0.05 4.23 3.76 -1.26 -0.47 115.29 125.01 1a2k s HIS 73 Ca 0.02 -0.83 0.01 0.00 -0.15 0.00 0.00 55.06 54.11 1a2k s HIS 73 Cb -0.14 -1.74 -0.03 0.00 1.11 0.00 0.00 32.58 31.78 1a2k s HIS 73 CO 0.02 -0.30 -0.05 -0.65 -0.85 0.00 0.00 174.74 172.91 1a2k s GLN 74 N 0.23 0.57 0.08 1.40 -0.21 0.16 -4.80 119.66 117.09 1a2k s GLN 74 Ca -0.13 -0.96 -0.22 0.00 0.02 0.00 0.00 55.36 54.06 1a2k s GLN 74 Cb -0.16 -0.08 -0.07 0.00 1.00 0.00 0.00 33.01 33.70 1a2k s GLN 74 CO 0.07 -0.02 0.67 -1.25 -2.12 0.00 0.00 175.29 172.64 1a2k s PRO 75 N -2.59 4.39 0.47 2.91 0.04 -1.26 -0.24 135.00 138.72 1a2k s PRO 75 Ca -0.02 0.93 0.05 0.00 0.04 0.00 0.00 61.00 61.99 1a2k s PRO 75 Cb -0.03 -3.29 0.02 0.00 0.04 0.00 0.00 34.50 31.25 1a2k s PRO 75 CO -0.03 0.50 0.66 0.95 0.04 0.00 0.00 177.00 179.12 1a2k s THR 76 N -0.76 2.98 0.32 1.26 -4.23 0.14 -4.90 115.64 110.46 1a2k s THR 76 Ca 0.33 -0.83 0.30 0.00 -1.18 0.00 0.00 61.69 60.32 1a2k s THR 76 Cb -0.21 -3.05 0.32 0.00 1.34 0.00 0.00 72.50 70.90 1a2k s THR 76 CO 0.22 -0.03 2.04 -0.65 -0.54 0.00 0.00 174.62 175.66 1a2k h PRO 77 N 0.40 0.00 -0.67 3.99 0.11 -1.98 -1.83 132.00 132.01 1a2k h PRO 77 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 1a2k h PRO 77 Cb 1.28 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1a2k h PRO 77 CO 0.49 0.10 0.00 -0.25 -0.21 0.00 0.00 178.00 178.13 1a2k n ASP 78 N -3.40 4.01 -2.29 -2.05 8.00 -1.26 -4.91 116.55 114.64 1a2k n ASP 78 Ca -0.01 -2.53 -0.15 0.00 0.71 0.00 0.00 54.79 52.82 1a2k n ASP 78 Cb 0.27 -0.58 0.04 0.00 -0.02 0.00 0.00 41.12 40.83 1a2k n ASP 78 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1a2k n SER 79 N 0.54 -4.64 -4.86 -2.24 7.64 -0.69 -5.04 113.62 104.34 1a2k n SER 79 Ca 0.19 -0.29 -0.22 0.00 1.01 0.00 0.00 58.87 59.56 1a2k n SER 79 Cb 0.82 -3.31 -0.04 0.00 -1.01 0.00 0.00 64.21 60.68 1a2k n SER 79 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1a2k s ILE 81 N -2.06 4.22 -0.33 0.00 1.01 -0.63 0.26 121.20 123.67 1a2k s ILE 81 Ca 0.33 -0.21 -0.12 0.00 0.00 0.00 0.00 60.65 60.65 1a2k s ILE 81 Cb -0.08 -2.96 -0.02 0.00 0.01 0.00 0.00 42.46 39.42 1a2k s ILE 81 CO 0.26 0.37 0.21 -0.51 0.00 0.00 0.00 174.94 175.27 1a2k s ILE 82 N 1.42 5.07 -0.11 2.92 2.07 0.67 0.31 121.20 133.56 1a2k s ILE 82 Ca 0.05 -0.27 -0.01 0.00 -1.41 0.00 0.00 60.65 59.01 1a2k s ILE 82 Cb -0.15 -3.59 -0.03 0.00 0.13 0.00 0.00 42.46 38.82 1a2k s ILE 82 CO 0.03 0.02 -0.05 -0.44 -1.91 0.00 0.00 174.94 172.59 1a2k s SER 83 N 1.69 4.75 -0.09 4.50 0.01 0.59 -0.67 113.70 124.48 1a2k s SER 83 Ca 0.06 -0.06 0.01 0.00 1.31 0.00 0.00 55.95 57.26 1a2k s SER 83 Cb -0.17 -1.49 0.02 0.00 0.21 0.00 0.00 66.02 64.59 1a2k s SER 83 CO 0.09 0.27 -0.11 -0.32 0.41 0.00 0.00 173.24 173.59 1a2k s MET 84 N -0.27 1.71 -0.13 12.44 1.75 0.38 -0.03 119.30 135.15 1a2k s MET 84 Ca 0.04 -0.37 -0.02 0.00 -1.25 0.00 0.00 55.69 54.09 1a2k s MET 84 Cb -0.13 -1.57 -0.03 0.00 2.84 0.00 0.00 34.83 35.95 1a2k s MET 84 CO 0.02 -0.12 -0.05 0.08 -0.65 0.00 0.00 175.02 174.30 1a2k s VAL 85 N 1.18 3.79 -0.08 10.11 1.01 0.06 -0.86 120.40 135.60 1a2k s VAL 85 Ca -0.04 -0.41 0.04 0.00 0.00 0.00 0.00 61.98 61.56 1a2k s VAL 85 Cb -0.14 -2.62 0.00 0.00 0.00 0.00 0.00 36.38 33.62 1a2k s VAL 85 CO -0.03 0.53 -0.21 0.54 0.00 0.00 0.00 175.10 175.93 1a2k s VAL 86 N 0.04 1.80 0.00 2.92 0.11 -0.25 -1.86 120.40 123.17 1a2k s VAL 86 Ca -0.01 -0.88 0.00 0.00 -2.93 0.00 0.00 61.98 58.16 1a2k s VAL 86 Cb -0.14 -1.57 0.00 0.00 -1.53 0.00 0.00 36.38 33.15 1a2k s VAL 86 CO 0.03 0.50 0.00 0.61 -3.33 0.00 0.00 175.10 172.91 1a2k n GLY 87 N 3.49 2.37 3.04 6.54 0.00 -0.76 -0.50 105.19 119.36 1a2k n GLY 87 Ca -0.20 -0.36 -0.08 0.00 0.00 0.00 0.00 46.02 45.38 1a2k n GLY 87 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a2k s GLN 88 N 2.10 0.46 0.27 1.61 -0.21 -0.84 -1.06 119.66 121.99 1a2k s GLN 88 Ca 0.00 -0.90 0.05 0.00 0.02 0.00 0.00 55.36 54.53 1a2k s GLN 88 Cb 0.00 0.16 -0.02 0.00 1.00 0.00 0.00 33.01 34.15 1a2k s GLN 88 CO 0.00 -0.08 0.19 1.47 -2.12 0.00 0.00 175.29 174.75 1a2k n LEU 89 N 0.87 0.00 -3.27 2.90 -0.00 0.19 -0.75 117.00 116.94 1a2k n LEU 89 Ca -0.19 -2.40 -0.01 0.00 -0.00 0.00 0.00 56.01 53.42 1a2k n LEU 89 Cb 0.58 1.15 -0.04 0.00 -0.00 0.00 0.00 43.42 45.12 1a2k n LEU 89 CO 0.24 -0.39 0.10 -0.75 -0.00 0.00 0.00 177.39 176.59 1a2k s LYS 90 N -3.07 0.50 -0.02 1.47 2.20 -0.74 -1.63 119.74 118.45 1a2k s LYS 90 Ca 0.27 0.91 -0.11 0.00 -0.36 0.00 0.00 55.97 56.67 1a2k s LYS 90 Cb 0.01 0.28 -0.05 0.00 -1.51 0.00 0.00 37.83 36.56 1a2k s LYS 90 CO 0.19 -0.58 0.32 0.00 -0.36 0.00 0.00 175.35 174.93 1a2k s ALA 91 N 2.76 3.76 0.00 3.13 0.00 -1.26 -2.23 121.76 127.92 1a2k s ALA 91 Ca 0.15 -0.38 0.00 0.00 0.00 0.00 0.00 51.96 51.73 1a2k s ALA 91 Cb -0.15 -2.23 0.00 0.00 0.00 0.00 0.00 23.12 20.74 1a2k s ALA 91 CO -0.19 0.55 0.00 -0.25 0.00 0.00 0.00 175.76 175.87 1a2k n ASP 92 N 1.67 0.00 -1.11 0.00 8.00 -0.23 -1.29 116.55 123.59 1a2k n ASP 92 Ca -0.14 0.00 0.03 0.00 0.71 0.00 0.00 54.79 55.39 1a2k n ASP 92 Cb 0.53 0.00 0.25 0.00 -0.02 0.00 0.00 41.12 41.88 1a2k n ASP 92 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1a2k n GLU 93 N 14.00 2.76 -1.86 -1.24 -0.58 -1.26 -4.97 120.64 127.48 1a2k n GLU 93 Ca 0.00 -2.96 -0.30 0.00 -0.42 0.00 0.00 57.16 53.48 1a2k n GLU 93 Cb 0.00 -1.89 0.03 0.00 -0.57 0.00 0.00 31.44 29.01 1a2k n GLU 93 CO 0.00 0.00 0.00 -0.51 -0.48 0.00 0.00 177.13 176.14 1a2k s ASP 94 N -1.97 5.72 0.75 1.62 1.01 -0.41 -5.03 116.67 118.37 1a2k s ASP 94 Ca 0.45 1.26 -0.15 0.00 0.71 0.00 0.00 52.55 54.82 1a2k s ASP 94 Cb 0.37 -2.16 0.05 0.00 1.01 0.00 0.00 42.92 42.19 1a2k s ASP 94 CO 0.07 -1.18 1.23 -2.84 0.21 0.00 0.00 175.17 172.66 1a2k s PRO 95 N -5.28 1.99 0.27 8.23 0.02 -1.26 -4.66 135.00 134.32 1a2k s PRO 95 Ca 0.57 1.82 -0.29 0.00 0.02 0.00 0.00 61.00 63.12 1a2k s PRO 95 Cb -0.11 -1.81 -0.10 0.00 0.02 0.00 0.00 34.50 32.50 1a2k s PRO 95 CO 0.53 -1.96 1.34 0.42 -0.33 0.00 0.00 177.00 177.00 1a2k s ILE 96 N -1.93 2.84 0.06 2.83 1.01 -1.26 -4.72 121.20 120.02 1a2k s ILE 96 Ca 0.76 0.76 0.05 0.00 0.00 0.00 0.00 60.65 62.21 1a2k s ILE 96 Cb -0.31 -3.48 -0.03 0.00 0.01 0.00 0.00 42.46 38.65 1a2k s ILE 96 CO 0.47 0.14 -0.15 -0.04 0.00 0.00 0.00 174.94 175.36 1a2k s MET 97 N -0.90 0.89 0.82 2.79 -1.94 -0.65 -4.95 119.30 115.36 1a2k s MET 97 Ca 0.54 -0.91 -0.11 0.00 -1.71 0.00 0.00 55.69 53.50 1a2k s MET 97 Cb -0.39 -0.92 0.09 0.00 2.01 0.00 0.00 34.83 35.61 1a2k s MET 97 CO 0.46 0.21 1.09 0.20 -0.01 0.00 0.00 175.02 176.97 1a2k s GLY 98 N -1.55 1.65 0.22 -0.03 0.00 -1.26 -0.64 107.32 105.71 1a2k s GLY 98 Ca -0.00 0.09 -0.17 0.00 0.00 0.00 0.00 44.72 44.64 1a2k s GLY 98 CO 0.02 0.50 0.53 -0.11 0.00 0.00 0.00 173.10 174.04 1a2k s PHE 99 N -2.94 0.00 -0.04 1.90 -0.12 -0.22 -0.38 117.98 116.18 1a2k s PHE 99 Ca 0.62 -0.37 -0.03 0.00 -0.05 0.00 0.00 56.93 57.10 1a2k s PHE 99 Cb -0.17 0.37 0.02 0.00 -0.63 0.00 0.00 43.02 42.61 1a2k s PHE 99 CO 0.56 -0.97 0.11 -3.38 -0.05 0.00 0.00 175.22 171.49 1a2k s HIS 100 N -3.92 -0.12 -0.04 3.49 -3.43 0.08 -1.83 115.29 109.53 1a2k s HIS 100 Ca 0.13 0.32 -0.00 0.00 -0.80 0.00 0.00 55.06 54.71 1a2k s HIS 100 Cb -0.01 -0.02 0.03 0.00 -1.43 0.00 0.00 32.58 31.14 1a2k s HIS 100 CO 0.01 -0.09 0.01 -1.14 -2.00 0.00 0.00 174.74 171.54 1a2k s GLN 101 N 0.48 0.27 -0.07 -0.38 0.74 -0.78 -1.48 119.66 118.44 1a2k s GLN 101 Ca -0.04 0.14 0.00 0.00 0.05 0.00 0.00 55.36 55.52 1a2k s GLN 101 Cb -0.05 -0.55 -0.03 0.00 1.10 0.00 0.00 33.01 33.48 1a2k s GLN 101 CO -0.02 -0.20 -0.06 0.00 -0.55 0.00 0.00 175.29 174.47 1a2k s MET 102 N 1.37 2.82 -0.02 1.67 0.23 -0.28 -0.76 119.30 124.34 1a2k s MET 102 Ca -0.05 -0.53 0.05 0.00 -1.03 0.00 0.00 55.69 54.14 1a2k s MET 102 Cb -0.13 -2.63 -0.01 0.00 -1.53 0.00 0.00 34.83 30.52 1a2k s MET 102 CO -0.03 0.65 -0.17 -0.06 -2.03 0.00 0.00 175.02 173.38 1a2k s PHE 103 N -0.77 1.57 -0.26 3.16 0.08 0.95 -1.87 117.98 120.84 1a2k s PHE 103 Ca 0.12 -0.31 -0.06 0.00 0.12 0.00 0.00 56.93 56.80 1a2k s PHE 103 Cb -0.11 -1.02 -0.00 0.00 -0.57 0.00 0.00 43.02 41.32 1a2k s PHE 103 CO 0.02 -0.04 0.03 -1.17 -0.10 0.00 0.00 175.22 173.96 1a2k s LEU 104 N -0.38 3.44 -0.17 -0.37 2.96 -0.08 -0.30 118.68 123.78 1a2k s LEU 104 Ca 0.06 -0.53 -0.08 0.00 -0.22 0.00 0.00 54.13 53.36 1a2k s LEU 104 Cb -0.07 -1.83 -0.04 0.00 0.50 0.00 0.00 46.19 44.75 1a2k s LEU 104 CO -0.00 -0.10 0.11 -0.76 -1.32 0.00 0.00 176.35 174.27 1a2k s LEU 105 N 1.50 4.15 -0.06 -0.68 1.43 0.15 -1.70 118.68 123.47 1a2k s LEU 105 Ca 0.04 0.27 0.03 0.00 -1.03 0.00 0.00 54.13 53.44 1a2k s LEU 105 Cb -0.16 -2.04 0.00 0.00 0.03 0.00 0.00 46.19 44.02 1a2k s LEU 105 CO 0.00 0.26 -0.16 -0.75 0.23 0.00 0.00 176.35 175.93 1a2k s LYS 106 N -0.13 1.87 -1.07 1.70 2.20 0.22 -1.60 119.74 122.93 1a2k s LYS 106 Ca 0.09 -0.56 -0.22 0.00 -0.36 0.00 0.00 55.97 54.93 1a2k s LYS 106 Cb -0.12 -1.56 0.06 0.00 -1.51 0.00 0.00 37.83 34.70 1a2k s LYS 106 CO 0.00 0.15 1.49 1.21 -0.36 0.00 0.00 175.35 177.85 1a2k s ASN 107 N 0.31 6.57 -0.37 1.43 3.84 -1.26 -1.10 114.94 124.35 1a2k s ASN 107 Ca -0.10 -1.65 -0.08 0.00 0.21 0.00 0.00 52.86 51.24 1a2k s ASN 107 Cb -0.14 -2.57 0.05 0.00 -0.55 0.00 0.00 41.25 38.04 1a2k s ASN 107 CO 0.04 -1.43 0.17 -0.63 -2.79 0.00 0.00 177.10 172.46 1a2k s ILE 108 N 4.77 4.09 0.00 -5.21 1.01 -0.99 -4.49 121.20 120.37 1a2k s ILE 108 Ca 0.47 -1.16 0.00 0.00 0.00 0.00 0.00 60.65 59.96 1a2k s ILE 108 Cb 0.01 -3.37 0.00 0.00 0.01 0.00 0.00 42.46 39.10 1a2k s ILE 108 CO -0.07 -0.29 0.00 0.59 0.00 0.00 0.00 174.94 175.17 1a2k n ASN 109 N 4.88 -1.27 -2.55 3.58 4.13 -1.26 -3.86 115.26 118.91 1a2k n ASN 109 Ca -0.11 0.00 -0.18 0.00 1.68 0.00 0.00 54.58 55.97 1a2k n ASN 109 Cb 0.44 -0.31 0.04 0.00 -1.54 0.00 0.00 39.78 38.41 1a2k n ASN 109 CO 0.00 0.00 0.00 0.47 0.28 0.00 0.00 177.26 178.01 1a2k n ASP 110 N 1.23 -5.27 -3.46 6.41 9.92 -1.26 -4.96 116.55 119.16 1a2k n ASP 110 Ca 0.00 -0.27 -0.12 0.00 -0.53 0.00 0.00 54.79 53.87 1a2k n ASP 110 Cb 0.15 -4.06 -0.10 0.00 -0.64 0.00 0.00 41.12 36.46 1a2k n ASP 110 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1a2k s ALA 111 N -3.09 -0.81 0.10 2.24 0.00 -1.25 -5.12 121.76 113.83 1a2k s ALA 111 Ca 0.29 0.79 -0.31 0.00 0.00 0.00 0.00 51.96 52.73 1a2k s ALA 111 Cb -0.13 -1.46 -0.08 0.00 0.00 0.00 0.00 23.12 21.45 1a2k s ALA 111 CO 0.36 -1.12 1.50 -1.58 0.00 0.00 0.00 175.76 174.92 1a2k s TRP 112 N 2.48 2.95 0.15 0.00 0.52 -1.26 -2.36 118.94 121.41 1a2k s TRP 112 Ca 0.08 0.70 0.11 0.00 0.02 0.00 0.00 56.10 57.00 1a2k s TRP 112 Cb -0.15 -3.81 -0.04 0.00 -1.15 0.00 0.00 33.47 28.32 1a2k s TRP 112 CO -0.14 -3.03 -0.25 0.14 0.02 0.00 0.00 176.95 173.70 1a2k s VAL 113 N 1.65 2.17 -0.26 4.03 -7.23 -0.25 -4.94 120.40 115.56 1a2k s VAL 113 Ca 0.68 -1.82 -0.24 0.00 -1.81 0.00 0.00 61.98 58.79 1a2k s VAL 113 Cb -0.39 -1.96 -0.01 0.00 0.56 0.00 0.00 36.38 34.59 1a2k s VAL 113 CO 0.30 -0.02 0.79 0.00 -0.31 0.00 0.00 175.10 175.86 1a2k n THR 115 N 5.32 1.72 -4.49 0.00 -2.24 -0.69 -4.08 114.28 109.82 1a2k n THR 115 Ca 0.04 -0.62 -0.25 0.00 -2.27 0.00 0.00 64.05 60.96 1a2k n THR 115 Cb 0.48 -1.69 -0.17 0.00 -2.10 0.00 0.00 70.33 66.85 1a2k n THR 115 CO 0.00 0.00 0.00 0.20 -0.57 0.00 0.00 175.07 174.70 1a2k s ASN 116 N -6.95 1.79 -0.03 3.42 0.01 -1.24 -1.14 114.94 110.80 1a2k s ASN 116 Ca -0.25 -0.29 0.01 0.00 -0.71 0.00 0.00 52.86 51.62 1a2k s ASN 116 Cb 0.07 -0.81 0.02 0.00 0.41 0.00 0.00 41.25 40.93 1a2k s ASN 116 CO 0.73 0.01 -0.03 -0.62 -1.51 0.00 0.00 177.10 175.69 1a2k s ASP 117 N 0.79 0.62 -0.04 -1.22 -1.08 0.01 -0.90 116.67 114.84 1a2k s ASP 117 Ca -0.12 -0.08 -0.00 0.00 -0.52 0.00 0.00 52.55 51.83 1a2k s ASP 117 Cb -0.15 -0.25 0.03 0.00 -1.46 0.00 0.00 42.92 41.08 1a2k s ASP 117 CO 0.02 -0.04 0.01 -0.04 0.52 0.00 0.00 175.17 175.64 1a2k s MET 118 N 0.67 0.35 0.05 4.34 -1.94 -0.78 -0.99 119.30 121.00 1a2k s MET 118 Ca -0.08 0.11 0.08 0.00 -1.71 0.00 0.00 55.69 54.09 1a2k s MET 118 Cb -0.11 -0.61 -0.03 0.00 2.01 0.00 0.00 34.83 36.09 1a2k s MET 118 CO -0.01 -0.19 -0.21 0.12 -0.01 0.00 0.00 175.02 174.72 1a2k s PHE 119 N 1.36 1.84 -0.17 -0.03 5.36 -0.33 -1.12 117.98 124.89 1a2k s PHE 119 Ca -0.05 -0.38 -0.13 0.00 -0.96 0.00 0.00 56.93 55.40 1a2k s PHE 119 Cb -0.13 -1.08 0.05 0.00 -0.34 0.00 0.00 43.02 41.51 1a2k s PHE 119 CO -0.02 0.11 0.43 0.50 -1.46 0.00 0.00 175.22 174.78 1a2k s ARG 120 N -1.27 0.48 0.68 10.12 6.06 -0.55 -1.11 118.95 133.36 1a2k s ARG 120 Ca 0.08 0.67 -0.15 0.00 -2.50 0.00 0.00 55.73 53.83 1a2k s ARG 120 Cb -0.09 0.17 0.01 0.00 0.06 0.00 0.00 34.95 35.10 1a2k s ARG 120 CO 0.02 -0.09 1.12 -0.51 -2.50 0.00 0.00 175.30 173.34 1a2k s LEU 121 N 0.58 3.35 -0.71 -0.88 1.43 -1.26 -0.74 118.68 120.44 1a2k s LEU 121 Ca -0.03 2.04 -0.05 0.00 -1.03 0.00 0.00 54.13 55.06 1a2k s LEU 121 Cb -0.05 -4.55 -0.02 0.00 0.03 0.00 0.00 46.19 41.60 1a2k s LEU 121 CO -0.03 -1.77 2.90 0.00 0.23 0.00 0.00 176.35 177.67 1a2k n ALA 122 N -2.56 6.67 -2.70 4.21 0.00 0.49 -4.83 120.51 121.78 1a2k n ALA 122 Ca 0.11 -3.09 -0.38 0.00 0.00 0.00 0.00 53.44 50.08 1a2k n ALA 122 Cb 0.52 -2.49 -0.11 0.00 0.00 0.00 0.00 19.45 17.36 1a2k n ALA 122 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1a2k s LEU 123 N -1.38 3.96 0.00 0.00 1.43 -1.26 -4.80 118.68 116.62 1a2k s LEU 123 Ca 0.61 -0.13 0.06 0.00 -1.03 0.00 0.00 54.13 53.63 1a2k s LEU 123 Cb 0.30 -2.07 0.06 0.00 0.03 0.00 0.00 46.19 44.50 1a2k s LEU 123 CO -0.12 -0.08 0.49 1.41 0.23 0.00 0.00 176.35 178.28 1a2k n HIS 124 N 5.03 -1.17 -0.06 0.29 8.25 -1.26 -5.08 115.22 121.21 1a2k n HIS 124 Ca -0.14 -2.09 -0.20 0.00 -0.26 0.00 0.00 57.72 55.04 1a2k n HIS 124 Cb 0.51 -0.44 -0.13 0.00 1.12 0.00 0.00 29.99 31.06 1a2k n HIS 124 CO 0.00 0.00 0.00 -0.91 0.64 0.00 0.00 176.34 176.07 1a2k h ASN 125 N 0.45 0.11 -4.36 0.41 2.35 -2.04 -3.47 115.58 109.03 1a2k h ASN 125 Ca -0.30 -0.74 -0.61 0.00 -0.55 0.00 0.00 56.30 54.10 1a2k h ASN 125 Cb 1.17 -0.04 -0.28 0.00 0.05 0.00 0.00 38.32 39.22 1a2k h ASN 125 CO 0.46 1.40 -0.85 -0.36 -1.65 0.00 0.00 177.43 176.43 1a2k s PHE 126 N -2.36 1.92 -2.36 1.19 0.08 -1.26 -5.38 117.98 109.81 1a2k s PHE 126 Ca -0.24 -0.37 0.29 0.00 0.12 0.00 0.00 56.93 56.73 1a2k s PHE 126 Cb 0.03 -1.19 1.30 0.00 -0.57 0.00 0.00 43.02 42.59 1a2k s PHE 126 CO 0.67 0.04 1.88 0.41 -0.10 0.00 0.00 175.22 178.12