#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k1s h THR 4 N 0.00 1.26 -0.77 4.28 1.35 -2.06 -2.66 112.91 114.31 3k1s h THR 4 Ca 0.00 -1.01 0.16 0.00 -0.55 0.00 0.00 66.41 65.01 3k1s h THR 4 Cb 0.00 1.27 -0.10 0.00 -1.73 0.00 0.00 68.15 67.58 3k1s h THR 4 CO 0.00 0.33 0.26 0.00 -0.25 0.00 0.00 175.52 175.86 3k1s h ALA 5 N 0.84 1.07 0.00 6.62 0.00 -2.03 0.67 119.26 126.43 3k1s h ALA 5 Ca 0.09 0.14 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 3k1s h ALA 5 Cb 0.48 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.42 3k1s h ALA 5 CO 0.02 -0.28 -0.03 0.93 0.00 0.00 0.00 179.25 179.89 3k1s h GLU 6 N 0.37 0.00 0.00 0.00 5.08 -1.99 -2.12 114.58 115.92 3k1s h GLU 6 Ca 0.43 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.79 3k1s h GLU 6 Cb 0.72 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.97 3k1s h GLU 6 CO -0.46 0.03 -0.23 1.04 -1.00 0.00 0.00 179.01 178.39 3k1s n GLN 7 N -3.27 0.16 -0.18 2.33 6.02 0.23 -4.30 117.38 118.38 3k1s n GLN 7 Ca -0.02 0.09 -0.01 0.00 -0.01 0.00 0.00 57.00 57.06 3k1s n GLN 7 Cb 0.17 -1.65 0.08 0.00 1.02 0.00 0.00 30.24 29.87 3k1s n GLN 7 CO 0.00 0.00 0.00 0.82 -1.01 0.00 0.00 177.06 176.87 3k1s h ILE 8 N 0.00 0.65 -0.73 5.09 2.04 -0.91 -1.17 117.51 122.48 3k1s h ILE 8 Ca 0.00 -0.07 0.07 0.00 1.00 0.00 0.00 64.86 65.86 3k1s h ILE 8 Cb 0.64 0.42 -0.06 0.00 -0.74 0.00 0.00 36.82 37.08 3k1s h ILE 8 CO 0.00 0.04 0.41 -0.65 0.00 0.00 0.00 178.15 177.95 3k1s h PRO 9 N 0.21 0.71 -0.31 2.37 0.11 -1.80 0.16 132.00 133.46 3k1s h PRO 9 Ca 0.28 -0.04 -0.01 0.00 0.11 0.00 0.00 66.00 66.34 3k1s h PRO 9 Cb 0.41 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 31.34 3k1s h PRO 9 CO -0.39 0.47 0.17 0.74 -0.21 0.00 0.00 178.00 178.78 3k1s h PHE 10 N 0.74 0.43 -0.53 0.65 0.04 -1.53 -1.74 116.94 114.99 3k1s h PHE 10 Ca 0.34 -0.01 -0.08 0.00 2.80 0.00 0.00 57.97 61.01 3k1s h PHE 10 Cb 0.25 -0.14 -0.02 0.00 2.20 0.00 0.00 35.95 38.24 3k1s h PHE 10 CO -0.07 0.35 0.00 1.96 -0.60 0.00 0.00 178.31 179.96 3k1s h GLN 11 N 0.38 0.89 -0.31 1.51 1.08 -0.71 -1.42 115.11 116.53 3k1s h GLN 11 Ca 0.11 -0.25 0.01 0.00 -1.45 0.00 0.00 58.65 57.06 3k1s h GLN 11 Cb 0.07 -0.10 -0.02 0.00 -0.05 0.00 0.00 27.48 27.39 3k1s h GLN 11 CO -0.02 0.89 0.19 -0.07 -0.95 0.00 0.00 178.83 178.87 3k1s h LEU 12 N 0.83 0.33 -0.04 1.46 3.38 -0.55 -2.27 115.31 118.44 3k1s h LEU 12 Ca 0.16 -0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.12 3k1s h LEU 12 Cb 0.49 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.16 3k1s h LEU 12 CO 0.02 0.24 0.02 0.40 0.09 0.00 0.00 178.44 179.21 3k1s h ILE 13 N 0.39 1.13 0.08 1.22 2.04 -1.02 -1.12 117.51 120.23 3k1s h ILE 13 Ca 0.12 -0.38 0.02 0.00 1.00 0.00 0.00 64.86 65.61 3k1s h ILE 13 Cb -0.03 1.32 -0.04 0.00 -0.74 0.00 0.00 36.82 37.33 3k1s h ILE 13 CO -0.04 0.11 -0.26 0.25 0.00 0.00 0.00 178.15 178.20 3k1s h LEU 14 N -0.09 -0.76 -0.34 1.44 5.85 -1.23 0.14 115.31 120.33 3k1s h LEU 14 Ca 0.01 0.09 -0.19 0.00 0.84 0.00 0.00 57.88 58.63 3k1s h LEU 14 Cb 0.16 0.30 0.00 0.00 0.37 0.00 0.00 40.66 41.48 3k1s h LEU 14 CO -0.00 -0.35 -0.71 0.78 -0.34 0.00 0.00 178.44 177.82 3k1s h ASN 15 N -0.45 0.68 -0.34 1.25 2.35 -1.42 -1.90 115.58 115.75 3k1s h ASN 15 Ca 0.04 -0.43 -0.02 0.00 -0.55 0.00 0.00 56.30 55.35 3k1s h ASN 15 Cb 0.50 -0.20 -0.02 0.00 0.05 0.00 0.00 38.32 38.65 3k1s h ASN 15 CO -0.18 1.19 0.15 0.28 -1.65 0.00 0.00 177.43 177.22 3k1s h SER 16 N 0.40 0.46 -0.61 5.81 0.02 -1.20 -1.39 113.55 117.04 3k1s h SER 16 Ca -0.03 -0.14 0.11 0.00 -0.84 0.00 0.00 61.79 60.88 3k1s h SER 16 Cb 1.30 -0.12 -0.08 0.00 0.14 0.00 0.00 62.40 63.64 3k1s h SER 16 CO 0.13 0.47 0.17 1.23 -1.14 0.00 0.00 176.83 177.70 3k1s h GLY 17 N 0.41 0.81 0.98 -3.77 0.00 -0.81 -0.53 103.07 100.16 3k1s h GLY 17 Ca 0.12 -0.07 -0.04 0.00 0.00 0.00 0.00 47.33 47.34 3k1s h GLY 17 CO -0.01 -0.08 0.19 3.43 0.00 0.00 0.00 176.54 180.07 3k1s h ASN 18 N 0.32 0.77 -0.93 0.19 2.35 -1.17 -1.50 115.58 115.61 3k1s h ASN 18 Ca 0.32 -0.19 0.04 0.00 -0.55 0.00 0.00 56.30 55.92 3k1s h ASN 18 Cb 0.44 -0.20 -0.06 0.00 0.05 0.00 0.00 38.32 38.55 3k1s h ASN 18 CO -0.36 0.76 0.60 0.00 -1.65 0.00 0.00 177.43 176.77 3k1s h ALA 19 N 1.05 1.24 -0.17 -0.83 0.00 -0.44 -0.52 119.26 119.59 3k1s h ALA 19 Ca 0.18 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.98 3k1s h ALA 19 Cb 0.25 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.72 3k1s h ALA 19 CO -0.01 0.45 -0.19 -0.09 0.00 0.00 0.00 179.25 179.41 3k1s h ARG 20 N 1.15 0.43 -0.71 0.00 2.43 -0.90 -1.94 114.38 114.85 3k1s h ARG 20 Ca 0.38 -0.23 0.04 0.00 -0.81 0.00 0.00 59.98 59.36 3k1s h ARG 20 Cb 0.04 0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 29.55 3k1s h ARG 20 CO -0.13 0.80 0.43 0.77 -1.51 0.00 0.00 179.97 180.33 3k1s h SER 21 N 0.08 0.68 -0.44 -3.80 0.02 -1.04 -2.67 113.55 106.37 3k1s h SER 21 Ca 0.03 0.01 -0.05 0.00 -0.84 0.00 0.00 61.79 60.94 3k1s h SER 21 Cb 0.73 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 63.12 3k1s h SER 21 CO 0.05 0.46 0.08 -0.26 -1.14 0.00 0.00 176.83 176.01 3k1s h PHE 22 N 0.81 0.77 0.00 3.45 0.04 -1.08 0.55 116.94 121.49 3k1s h PHE 22 Ca 0.30 -0.10 0.00 0.00 2.80 0.00 0.00 57.97 60.96 3k1s h PHE 22 Cb 0.09 -0.21 0.00 0.00 2.20 0.00 0.00 35.95 38.03 3k1s h PHE 22 CO -0.05 0.73 0.00 0.00 -0.60 0.00 0.00 178.31 178.39 3k1s n ALA 23 N -2.38 1.24 0.00 2.45 0.00 -0.73 -0.85 120.51 120.23 3k1s n ALA 23 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3k1s n ALA 23 Cb 0.24 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.69 3k1s n ALA 23 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3k1s n GLU 25 N 0.31 0.00 0.03 0.00 1.02 0.18 -1.70 120.64 120.48 3k1s n GLU 25 Ca 0.00 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.02 3k1s n GLU 25 Cb 0.02 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.36 3k1s n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3k1s h ALA 26 N 0.00 -0.03 -0.94 0.62 0.00 -1.23 -2.00 119.26 115.68 3k1s h ALA 26 Ca 0.00 -0.09 0.08 0.00 0.00 0.00 0.00 54.91 54.90 3k1s h ALA 26 Cb 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.73 3k1s h ALA 26 CO 0.00 -0.43 0.61 1.25 0.00 0.00 0.00 179.25 180.68 3k1s h LEU 27 N -0.21 0.92 -1.06 0.00 6.46 -1.60 -0.90 115.31 118.92 3k1s h LEU 27 Ca -0.00 0.02 -0.10 0.00 -0.12 0.00 0.00 57.88 57.68 3k1s h LEU 27 Cb 0.20 -0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 39.94 3k1s h LEU 27 CO 0.00 0.56 -0.44 1.56 -0.62 0.00 0.00 178.44 179.51 3k1s h GLN 28 N 1.03 0.06 -0.25 1.25 1.08 -1.80 -1.04 115.11 115.43 3k1s h GLN 28 Ca 0.42 -0.03 -0.06 0.00 -1.45 0.00 0.00 58.65 57.54 3k1s h GLN 28 Cb 0.28 -0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.70 3k1s h GLN 28 CO -0.18 0.49 -0.06 0.74 -0.95 0.00 0.00 178.83 178.87 3k1s h PHE 29 N 0.05 0.54 -0.84 2.96 0.04 -0.45 -2.26 116.94 116.98 3k1s h PHE 29 Ca 0.00 -0.12 0.01 0.00 2.80 0.00 0.00 57.97 60.66 3k1s h PHE 29 Cb 0.80 -0.13 -0.04 0.00 2.20 0.00 0.00 35.95 38.78 3k1s h PHE 29 CO 0.00 0.70 0.55 0.00 -0.60 0.00 0.00 178.31 178.97 3k1s h ALA 30 N 0.76 1.40 -0.71 2.45 0.00 -0.90 0.37 119.26 122.62 3k1s h ALA 30 Ca 0.06 -0.06 -0.07 0.00 0.00 0.00 0.00 54.91 54.85 3k1s h ALA 30 Cb 0.53 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3k1s h ALA 30 CO 0.03 0.56 0.18 -0.22 0.00 0.00 0.00 179.25 179.79 3k1s h LYS 31 N 1.14 1.13 0.00 0.00 3.64 -1.14 -1.52 116.57 119.82 3k1s h LYS 31 Ca 0.31 -0.27 0.00 0.00 -1.27 0.00 0.00 60.65 59.42 3k1s h LYS 31 Cb -0.13 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.54 3k1s h LYS 31 CO -0.07 0.99 0.00 1.04 -2.27 0.00 0.00 179.45 179.15 3k1s n GLN 32 N -4.23 0.01 -0.87 1.90 6.02 -0.79 -4.89 117.38 114.52 3k1s n GLN 32 Ca 0.05 0.10 0.00 0.00 -0.01 0.00 0.00 57.00 57.15 3k1s n GLN 32 Cb 0.25 -1.51 0.00 0.00 1.02 0.00 0.00 30.24 30.00 3k1s n GLN 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3k1s n GLY 33 N 0.92 0.51 3.84 1.08 0.00 -0.10 -5.08 105.19 106.36 3k1s n GLY 33 Ca 0.06 -0.51 -0.38 0.00 0.00 0.00 0.00 46.02 45.19 3k1s n GLY 33 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3k1s s LYS 34 N -0.98 3.87 0.00 1.61 1.02 0.11 -4.96 119.74 120.41 3k1s s LYS 34 Ca 0.00 0.35 0.00 0.00 0.02 0.00 0.00 55.97 56.34 3k1s s LYS 34 Cb 0.00 -3.19 0.00 0.00 -0.52 0.00 0.00 37.83 34.12 3k1s s LYS 34 CO 0.00 0.68 0.00 0.00 -0.92 0.00 0.00 175.35 175.11 3k1s n ALA 36 N 1.71 0.00 -0.05 5.17 0.00 -1.26 -1.55 120.51 124.54 3k1s n ALA 36 Ca -0.14 0.00 -0.06 0.00 0.00 0.00 0.00 53.44 53.24 3k1s n ALA 36 Cb 0.52 0.00 0.13 0.00 0.00 0.00 0.00 19.45 20.11 3k1s n ALA 36 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3k1s h GLU 37 N 0.00 0.65 0.79 0.00 3.07 -1.97 -0.79 114.58 116.33 3k1s h GLU 37 Ca 0.00 -0.26 -0.04 0.00 -0.50 0.00 0.00 59.36 58.56 3k1s h GLU 37 Cb 0.00 -0.03 0.01 0.00 -0.84 0.00 0.00 28.75 27.88 3k1s h GLU 37 CO 0.00 0.84 -0.38 0.00 -1.40 0.00 0.00 179.01 178.07 3k1s h ALA 38 N 1.16 -1.05 -0.64 3.43 0.00 -1.53 -1.22 119.26 119.41 3k1s h ALA 38 Ca 0.08 -0.24 0.13 0.00 0.00 0.00 0.00 54.91 54.89 3k1s h ALA 38 Cb 0.71 0.41 -0.10 0.00 0.00 0.00 0.00 17.79 18.81 3k1s h ALA 38 CO 0.05 -1.05 0.05 -0.44 0.00 0.00 0.00 179.25 177.87 3k1s h ASP 39 N -1.15 -0.18 -0.83 0.00 3.32 -1.83 -0.60 116.42 115.15 3k1s h ASP 39 Ca -0.11 0.15 0.05 0.00 0.02 0.00 0.00 57.03 57.14 3k1s h ASP 39 Cb 0.82 0.24 -0.06 0.00 0.22 0.00 0.00 39.33 40.56 3k1s h ASP 39 CO 0.18 -0.08 0.52 -0.08 -1.72 0.00 0.00 179.24 178.06 3k1s h GLU 40 N 0.17 0.95 -1.76 3.56 4.81 -1.09 -1.42 114.58 119.79 3k1s h GLU 40 Ca 0.34 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 59.51 3k1s h GLU 40 Cb 0.55 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.72 3k1s h GLU 40 CO -0.51 0.63 0.00 0.00 -0.73 0.00 0.00 179.01 178.40 3k1s n ALA 41 N -2.35 1.82 0.00 2.92 0.00 -0.24 -2.51 120.51 120.15 3k1s n ALA 41 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.55 3k1s n ALA 41 Cb 0.14 -1.08 0.00 0.00 0.00 0.00 0.00 19.45 18.50 3k1s n ALA 41 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3k1s n VAL 43 N 0.98 0.00 0.13 0.00 0.31 -0.53 -1.45 118.33 117.77 3k1s n VAL 43 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3k1s n VAL 43 Cb 0.13 0.00 0.29 0.00 -0.91 0.00 0.00 33.84 33.35 3k1s n VAL 43 CO 0.00 0.00 0.00 0.11 -1.32 0.00 0.00 176.83 175.62 3k1s h LYS 44 N 0.00 0.14 -0.28 5.55 1.57 -1.78 -1.97 116.57 119.79 3k1s h LYS 44 Ca 0.00 -0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 58.71 3k1s h LYS 44 Cb 0.00 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.29 3k1s h LYS 44 CO 0.00 0.50 0.12 0.00 -0.57 0.00 0.00 179.45 179.50 3k1s h ALA 45 N 1.50 0.36 -0.83 3.86 0.00 -1.54 -1.28 119.26 121.33 3k1s h ALA 45 Ca 0.01 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.78 3k1s h ALA 45 Cb 0.73 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.37 3k1s h ALA 45 CO 0.05 -0.05 0.40 -0.22 0.00 0.00 0.00 179.25 179.44 3k1s h LYS 46 N 0.30 1.20 -0.54 0.00 3.64 -1.76 -1.05 116.57 118.36 3k1s h LYS 46 Ca 0.09 -0.17 -0.08 0.00 -1.27 0.00 0.00 60.65 59.22 3k1s h LYS 46 Cb 0.17 -0.22 -0.02 0.00 -0.41 0.00 0.00 32.23 31.75 3k1s h LYS 46 CO -0.01 0.92 0.01 1.49 -2.27 0.00 0.00 179.45 179.58 3k1s h GLU 47 N 1.18 0.92 -0.14 1.90 4.81 -1.27 -1.31 114.58 120.67 3k1s h GLU 47 Ca 0.29 -0.26 -0.06 0.00 -0.13 0.00 0.00 59.36 59.20 3k1s h GLU 47 Cb 0.11 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.39 3k1s h GLU 47 CO -0.04 0.91 -0.13 0.00 -0.73 0.00 0.00 179.01 179.02 3k1s h ALA 48 N 1.15 0.20 -0.75 2.92 0.00 -0.85 -0.04 119.26 121.90 3k1s h ALA 48 Ca 0.16 -0.31 0.15 0.00 0.00 0.00 0.00 54.91 54.91 3k1s h ALA 48 Cb 0.49 -0.04 -0.10 0.00 0.00 0.00 0.00 17.79 18.14 3k1s h ALA 48 CO 0.02 0.07 0.27 0.82 0.00 0.00 0.00 179.25 180.43 3k1s h ILE 49 N -0.04 0.61 -0.70 0.00 1.08 -1.18 0.20 117.51 117.47 3k1s h ILE 49 Ca 0.02 -0.13 -0.02 0.00 -0.39 0.00 0.00 64.86 64.34 3k1s h ILE 49 Cb 0.65 0.18 -0.03 0.00 -3.07 0.00 0.00 36.82 34.55 3k1s h ILE 49 CO 0.03 0.07 0.37 -1.13 -0.69 0.00 0.00 178.15 176.81 3k1s h ASN 50 N 0.39 0.89 -0.11 1.72 -0.73 -0.88 0.22 115.58 117.08 3k1s h ASN 50 Ca 0.42 -0.11 -0.06 0.00 1.87 0.00 0.00 56.30 58.42 3k1s h ASN 50 Cb 0.67 -0.23 -0.02 0.00 0.27 0.00 0.00 38.32 39.02 3k1s h ASN 50 CO -0.44 0.74 -0.10 -0.33 -0.37 0.00 0.00 177.43 176.94 3k1s h GLU 51 N 0.97 0.42 -0.42 6.67 4.39 -0.14 -2.76 114.58 123.72 3k1s h GLU 51 Ca 0.25 -0.11 -0.07 0.00 0.34 0.00 0.00 59.36 59.77 3k1s h GLU 51 Cb 0.06 -0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 28.64 3k1s h GLU 51 CO -0.04 0.53 0.00 0.00 -1.16 0.00 0.00 179.01 178.34 3k1s h ALA 52 N 1.51 0.56 0.00 3.43 0.00 -0.30 -3.08 119.26 121.38 3k1s h ALA 52 Ca 0.08 -0.26 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 3k1s h ALA 52 Cb 0.42 -0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 3k1s h ALA 52 CO 0.02 0.34 -0.03 0.45 0.00 0.00 0.00 179.25 180.03 3k1s h HIS 53 N 0.57 0.00 -0.06 0.00 3.86 -0.70 -0.87 115.15 117.95 3k1s h HIS 53 Ca 0.12 0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.30 3k1s h HIS 53 Cb 0.48 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.94 3k1s h HIS 53 CO 0.04 0.03 -0.11 1.25 0.86 0.00 0.00 177.93 180.00 3k1s h HIS 54 N 0.00 0.09 0.06 2.45 6.17 -1.40 -1.17 115.15 121.35 3k1s h HIS 54 Ca -0.00 -0.01 -0.33 0.00 0.71 0.00 0.00 60.37 60.74 3k1s h HIS 54 Cb 0.09 -0.03 -0.03 0.00 2.52 0.00 0.00 27.41 29.96 3k1s h HIS 54 CO 0.00 0.20 -1.89 1.19 0.71 0.00 0.00 177.93 178.15 3k1s n PHE 55 N -4.36 1.10 -0.10 5.26 3.72 -0.41 -3.88 117.46 118.79 3k1s n PHE 55 Ca -0.02 0.30 -0.11 0.00 -0.05 0.00 0.00 57.45 57.57 3k1s n PHE 55 Cb 0.21 -1.17 -0.04 0.00 -0.94 0.00 0.00 39.48 37.55 3k1s n PHE 55 CO 0.00 0.00 0.00 0.37 -0.05 0.00 0.00 176.76 177.08 3k1s h GLN 56 N 0.04 0.55 -0.71 -1.08 5.75 -1.23 -1.34 115.11 117.08 3k1s h GLN 56 Ca -0.37 -0.20 -0.00 0.00 -0.15 0.00 0.00 58.65 57.93 3k1s h GLN 56 Cb 2.03 -0.04 -0.03 0.00 1.07 0.00 0.00 27.48 30.51 3k1s h GLN 56 CO 0.08 0.74 0.44 1.15 -2.65 0.00 0.00 178.83 178.59 3k1s h THR 57 N 0.32 1.20 -0.17 2.39 2.02 -1.41 -0.60 112.91 116.67 3k1s h THR 57 Ca 0.08 -0.42 -0.00 0.00 0.77 0.00 0.00 66.41 66.83 3k1s h THR 57 Cb 0.53 0.19 -0.01 0.00 -1.74 0.00 0.00 68.15 67.12 3k1s h THR 57 CO 0.03 0.20 0.09 -0.08 0.37 0.00 0.00 175.52 176.13 3k1s h GLU 58 N 0.97 0.23 -0.07 6.66 4.57 -1.64 0.14 114.58 125.45 3k1s h GLU 58 Ca 0.26 -0.03 0.04 0.00 -1.18 0.00 0.00 59.36 58.45 3k1s h GLU 58 Cb -0.05 -0.04 -0.05 0.00 -0.16 0.00 0.00 28.75 28.45 3k1s h GLU 58 CO -0.05 0.24 -0.20 1.25 -1.18 0.00 0.00 179.01 179.06 3k1s h LEU 59 N 0.16 -0.61 -0.60 1.64 5.85 -0.91 0.13 115.31 120.97 3k1s h LEU 59 Ca 0.06 0.10 -0.06 0.00 0.84 0.00 0.00 57.88 58.82 3k1s h LEU 59 Cb 0.08 0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.35 3k1s h LEU 59 CO -0.01 -0.26 0.16 0.40 -0.34 0.00 0.00 178.44 178.39 3k1s h ILE 60 N -0.29 1.25 -0.49 4.05 1.08 -0.92 -2.75 117.51 119.44 3k1s h ILE 60 Ca 0.08 -0.89 -0.12 0.00 -0.39 0.00 0.00 64.86 63.54 3k1s h ILE 60 Cb 0.40 0.68 -0.01 0.00 -3.07 0.00 0.00 36.82 34.81 3k1s h ILE 60 CO -0.23 0.33 -0.18 -0.61 -0.69 0.00 0.00 178.15 176.77 3k1s h GLN 61 N 0.87 0.98 -0.71 2.37 5.75 -0.52 -1.52 115.11 122.32 3k1s h GLN 61 Ca 0.19 -0.39 0.06 0.00 -0.15 0.00 0.00 58.65 58.36 3k1s h GLN 61 Cb 0.33 -0.05 -0.06 0.00 1.07 0.00 0.00 27.48 28.78 3k1s h GLN 61 CO -0.00 1.07 0.41 0.66 -2.65 0.00 0.00 178.83 178.32 3k1s h SER 62 N 0.85 0.63 -0.25 -0.69 4.64 -0.52 0.55 113.55 118.76 3k1s h SER 62 Ca 0.12 0.02 -0.05 0.00 -0.47 0.00 0.00 61.79 61.42 3k1s h SER 62 Cb 0.74 -0.10 -0.01 0.00 -0.31 0.00 0.00 62.40 62.72 3k1s h SER 62 CO 0.06 0.40 -0.02 -0.08 -0.87 0.00 0.00 176.83 176.32 3k1s h GLU 63 N 0.76 0.45 -0.86 4.77 4.81 -1.43 -0.60 114.58 122.49 3k1s h GLU 63 Ca 0.31 -0.16 0.14 0.00 -0.13 0.00 0.00 59.36 59.53 3k1s h GLU 63 Cb 0.17 -0.03 -0.09 0.00 0.63 0.00 0.00 28.75 29.42 3k1s h GLU 63 CO -0.17 0.65 0.45 0.00 -0.73 0.00 0.00 179.01 179.20 3k1s h ALA 64 N 0.79 1.29 0.00 2.92 0.00 -0.39 0.07 119.26 123.94 3k1s h ALA 64 Ca 0.07 0.08 0.00 0.00 0.00 0.00 0.00 54.91 55.06 3k1s h ALA 64 Cb 0.46 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.22 3k1s h ALA 64 CO 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 179.25 179.20 3k1s h ARG 65 N 0.65 0.00 0.00 0.00 3.08 0.28 -3.46 114.38 114.93 3k1s h ARG 65 Ca 0.46 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.51 3k1s h ARG 65 Cb 0.64 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.69 3k1s h ARG 65 CO -0.35 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 178.96 3k1s n GLY 66 N -0.61 1.08 3.79 0.04 0.00 0.01 -5.09 105.19 104.41 3k1s n GLY 66 Ca -0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.62 3k1s n GLY 66 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3k1s s GLU 67 N -0.31 4.35 -0.23 1.61 2.02 -0.25 -5.01 118.70 120.88 3k1s s GLU 67 Ca 0.00 0.89 -0.15 0.00 0.02 0.00 0.00 54.97 55.73 3k1s s GLU 67 Cb 0.00 -3.27 -0.04 0.00 0.10 0.00 0.00 34.13 30.92 3k1s s GLU 67 CO 0.00 0.55 0.38 0.21 0.02 0.00 0.00 175.26 176.43 3k1s s LYS 68 N -0.91 4.11 -0.13 1.61 2.47 -1.26 -3.91 119.74 121.72 3k1s s LYS 68 Ca 0.32 0.13 -0.09 0.00 -1.56 0.00 0.00 55.97 54.77 3k1s s LYS 68 Cb -0.20 -3.58 -0.04 0.00 -1.46 0.00 0.00 37.83 32.54 3k1s s LYS 68 CO 0.21 -0.12 0.18 0.99 0.16 0.00 0.00 175.35 176.76 3k1s s THR 69 N 1.59 5.42 0.00 3.43 2.01 -1.26 -5.07 115.64 121.76 3k1s s THR 69 Ca 0.17 0.29 -0.30 0.00 0.31 0.00 0.00 61.69 62.16 3k1s s THR 69 Cb -0.15 -3.47 -0.06 0.00 0.01 0.00 0.00 72.50 68.84 3k1s s THR 69 CO 0.08 0.55 1.45 -1.83 -0.69 0.00 0.00 174.62 174.19 3k1s s GLU 70 N -0.56 4.26 -0.16 4.92 -1.05 -1.26 -4.98 118.70 119.87 3k1s s GLU 70 Ca 0.14 2.03 -0.29 0.00 -0.15 0.00 0.00 54.97 56.70 3k1s s GLU 70 Cb -0.12 -3.61 -0.01 0.00 -0.44 0.00 0.00 34.13 29.95 3k1s s GLU 70 CO 0.03 -0.63 1.07 0.42 0.95 0.00 0.00 175.26 177.11 3k1s s ILE 71 N 2.59 4.63 0.24 1.83 -1.09 -1.26 -4.98 121.20 123.16 3k1s s ILE 71 Ca 0.66 1.94 0.08 0.00 -2.23 0.00 0.00 60.65 61.09 3k1s s ILE 71 Cb -0.32 -4.25 -0.05 0.00 -1.58 0.00 0.00 42.46 36.26 3k1s s ILE 71 CO 0.27 -0.09 -0.11 -0.94 -1.23 0.00 0.00 174.94 172.84 3k1s s SER 72 N 1.28 2.74 0.20 3.58 1.04 -1.26 -5.03 113.70 116.25 3k1s s SER 72 Ca 0.48 -1.09 -0.10 0.00 0.48 0.00 0.00 55.95 55.71 3k1s s SER 72 Cb -0.18 -0.16 0.22 0.00 0.10 0.00 0.00 66.02 66.00 3k1s s SER 72 CO 0.13 -0.23 1.79 0.58 0.98 0.00 0.00 173.24 176.50 3k1s h VAL 73 N 2.41 0.93 -0.92 5.02 2.07 -1.99 -2.23 116.25 121.55 3k1s h VAL 73 Ca -0.39 -0.20 0.03 0.00 0.82 0.00 0.00 66.70 66.96 3k1s h VAL 73 Cb 1.23 0.29 -0.05 0.00 -1.52 0.00 0.00 31.29 31.24 3k1s h VAL 73 CO 0.64 0.11 0.60 0.25 0.02 0.00 0.00 177.57 179.18 3k1s h LEU 74 N 0.59 1.00 -0.32 2.57 5.85 -1.98 0.42 115.31 123.44 3k1s h LEU 74 Ca 0.28 -0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.95 3k1s h LEU 74 Cb 0.21 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 40.99 3k1s h LEU 74 CO -0.20 0.69 0.07 0.25 -0.34 0.00 0.00 178.44 178.91 3k1s h LEU 75 N 1.17 0.50 -0.38 2.25 5.85 -1.89 0.32 115.31 123.13 3k1s h LEU 75 Ca 0.36 -0.24 0.01 0.00 0.84 0.00 0.00 57.88 58.85 3k1s h LEU 75 Cb -0.02 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 40.86 3k1s h LEU 75 CO -0.11 0.61 0.23 0.40 -0.34 0.00 0.00 178.44 179.24 3k1s h ILE 76 N 0.36 1.06 -0.63 4.05 2.04 -0.78 0.95 117.51 124.55 3k1s h ILE 76 Ca 0.10 -0.16 -0.00 0.00 1.00 0.00 0.00 64.86 65.79 3k1s h ILE 76 Cb 0.32 0.54 -0.03 0.00 -0.74 0.00 0.00 36.82 36.91 3k1s h ILE 76 CO 0.00 0.09 0.38 -0.74 0.00 0.00 0.00 178.15 177.88 3k1s h HIS 77 N 0.48 0.82 -0.56 1.37 2.76 -0.04 -1.77 115.15 118.21 3k1s h HIS 77 Ca 0.15 0.00 -0.04 0.00 -2.20 0.00 0.00 60.37 58.27 3k1s h HIS 77 Cb -0.02 -0.27 -0.03 0.00 1.55 0.00 0.00 27.41 28.64 3k1s h HIS 77 CO -0.06 0.56 0.17 0.00 -1.30 0.00 0.00 177.93 177.30 3k1s h ALA 78 N 1.20 1.24 -0.49 5.26 0.00 0.22 -1.40 119.26 125.29 3k1s h ALA 78 Ca 0.23 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 3k1s h ALA 78 Cb -0.03 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 3k1s h ALA 78 CO -0.04 0.54 0.04 1.96 0.00 0.00 0.00 179.25 181.74 3k1s h GLN 79 N 0.82 0.84 -0.43 0.00 1.08 -0.53 -2.18 115.11 114.72 3k1s h GLN 79 Ca 0.19 -0.25 0.01 0.00 -1.45 0.00 0.00 58.65 57.15 3k1s h GLN 79 Cb 0.24 -0.09 -0.02 0.00 -0.05 0.00 0.00 27.48 27.56 3k1s h GLN 79 CO -0.01 0.86 0.27 -0.44 -0.95 0.00 0.00 178.83 178.56 3k1s h ASP 80 N 0.70 0.46 -0.68 1.46 3.32 -0.90 -2.97 116.42 117.81 3k1s h ASP 80 Ca 0.14 -0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.18 3k1s h ASP 80 Cb 0.45 -0.11 -0.03 0.00 0.22 0.00 0.00 39.33 39.87 3k1s h ASP 80 CO 0.02 0.33 0.38 0.45 -1.72 0.00 0.00 179.24 178.69 3k1s h HIS 81 N 0.55 0.94 0.00 4.55 3.86 -1.12 -0.05 115.15 123.88 3k1s h HIS 81 Ca 0.16 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.35 3k1s h HIS 81 Cb -0.03 -0.30 0.00 0.00 1.06 0.00 0.00 27.41 28.14 3k1s h HIS 81 CO -0.06 0.66 0.00 -0.11 0.86 0.00 0.00 177.93 179.29 3k1s n LEU 82 N -4.51 0.08 0.00 2.43 7.94 -0.83 -1.10 117.00 121.00 3k1s n LEU 82 Ca 0.05 -0.04 0.00 0.00 -1.11 0.00 0.00 56.01 54.92 3k1s n LEU 82 Cb 0.09 -0.04 0.00 0.00 0.53 0.00 0.00 43.42 44.00 3k1s n LEU 82 CO 0.37 0.02 0.00 -3.20 -1.11 0.00 0.00 177.39 173.47 3k1s n ASN 84 N 0.06 0.00 -0.10 1.96 4.05 -0.03 -1.83 115.26 119.37 3k1s n ASN 84 Ca 0.00 0.00 -0.08 0.00 0.45 0.00 0.00 54.58 54.95 3k1s n ASN 84 Cb 0.02 0.00 -0.00 0.00 1.23 0.00 0.00 39.78 41.02 3k1s n ASN 84 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 3k1s h ALA 85 N 0.00 0.41 -0.83 5.20 0.00 -1.35 0.10 119.26 122.79 3k1s h ALA 85 Ca 0.00 -0.00 0.08 0.00 0.00 0.00 0.00 54.91 54.99 3k1s h ALA 85 Cb 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 17.63 3k1s h ALA 85 CO 0.00 -0.17 0.48 0.82 0.00 0.00 0.00 179.25 180.38 3k1s h ILE 86 N 0.38 0.95 -0.17 0.00 2.04 -1.63 -0.59 117.51 118.49 3k1s h ILE 86 Ca 0.13 -0.29 -0.12 0.00 1.00 0.00 0.00 64.86 65.58 3k1s h ILE 86 Cb 0.01 0.04 0.00 0.00 -0.74 0.00 0.00 36.82 36.13 3k1s h ILE 86 CO -0.07 0.15 -0.37 0.74 0.00 0.00 0.00 178.15 178.61 3k1s h THR 87 N 0.83 1.35 -0.48 -0.27 2.02 -1.70 -1.69 112.91 112.97 3k1s h THR 87 Ca 0.39 -1.62 -0.02 0.00 0.77 0.00 0.00 66.41 65.93 3k1s h THR 87 Cb 0.31 1.96 -0.02 0.00 -1.74 0.00 0.00 68.15 68.65 3k1s h THR 87 CO -0.22 0.50 0.24 0.58 0.37 0.00 0.00 175.52 176.98 3k1s h VAL 88 N 0.19 1.19 -0.16 3.16 2.07 -0.61 -1.59 116.25 120.50 3k1s h VAL 88 Ca 0.00 -0.52 0.00 0.00 0.82 0.00 0.00 66.70 67.00 3k1s h VAL 88 Cb 0.98 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 31.38 3k1s h VAL 88 CO 0.08 0.21 0.10 0.50 0.02 0.00 0.00 177.57 178.48 3k1s h LYS 89 N 0.64 0.21 -1.01 1.57 3.64 -1.12 0.21 116.57 120.71 3k1s h LYS 89 Ca 0.17 -0.02 0.03 0.00 -1.27 0.00 0.00 60.65 59.56 3k1s h LYS 89 Cb 0.11 -0.05 -0.05 0.00 -0.41 0.00 0.00 32.23 31.83 3k1s h LYS 89 CO -0.02 0.16 0.66 1.49 -2.27 0.00 0.00 179.45 179.47 3k1s h GLU 90 N 0.20 1.27 0.11 1.90 4.81 -1.08 -2.12 114.58 119.67 3k1s h GLU 90 Ca 0.06 -0.08 -0.28 0.00 -0.13 0.00 0.00 59.36 58.93 3k1s h GLU 90 Cb -0.00 -0.29 -0.00 0.00 0.63 0.00 0.00 28.75 29.09 3k1s h GLU 90 CO -0.01 0.84 -1.32 -0.07 -0.73 0.00 0.00 179.01 177.72 3k1s h LEU 91 N 1.31 0.35 -0.70 1.64 3.38 -1.10 -3.25 115.31 116.94 3k1s h LEU 91 Ca 0.39 -0.41 0.06 0.00 0.09 0.00 0.00 57.88 58.01 3k1s h LEU 91 Cb -0.07 -0.11 -0.06 0.00 0.09 0.00 0.00 40.66 40.51 3k1s h LEU 91 CO -0.11 1.33 0.39 0.00 0.09 0.00 0.00 178.44 180.15 3k1s h ALA 92 N 0.62 0.95 -0.90 1.53 0.00 -0.37 -0.15 119.26 120.94 3k1s h ALA 92 Ca -0.16 0.02 0.16 0.00 0.00 0.00 0.00 54.91 54.92 3k1s h ALA 92 Cb 1.96 -0.13 -0.10 0.00 0.00 0.00 0.00 17.79 19.53 3k1s h ALA 92 CO 0.18 0.07 0.49 0.00 0.00 0.00 0.00 179.25 179.99 3k1s h ALA 93 N 1.37 1.39 -0.21 0.00 0.00 -1.44 0.24 119.26 120.61 3k1s h ALA 93 Ca 0.32 0.08 -0.14 0.00 0.00 0.00 0.00 54.91 55.16 3k1s h ALA 93 Cb 0.21 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 3k1s h ALA 93 CO -0.19 -0.06 -0.46 0.93 0.00 0.00 0.00 179.25 179.47 3k1s h GLU 94 N 0.69 0.55 -0.26 0.00 4.39 -1.13 0.83 114.58 119.66 3k1s h GLU 94 Ca 0.49 -0.31 -0.01 0.00 0.34 0.00 0.00 59.36 59.88 3k1s h GLU 94 Cb 0.70 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.36 3k1s h GLU 94 CO -0.36 0.90 0.12 0.74 -1.16 0.00 0.00 179.01 179.25 3k1s h PHE 95 N 0.44 0.38 -0.08 4.33 0.04 0.13 -2.18 116.94 120.01 3k1s h PHE 95 Ca 0.03 -0.02 -0.01 0.00 2.80 0.00 0.00 57.97 60.77 3k1s h PHE 95 Cb 0.98 -0.12 -0.00 0.00 2.20 0.00 0.00 35.95 39.01 3k1s h PHE 95 CO 0.04 0.37 0.03 0.82 -0.60 0.00 0.00 178.31 178.97 3k1s h ILE 96 N 0.28 1.15 -0.85 -0.55 2.04 -0.41 -0.85 117.51 118.32 3k1s h ILE 96 Ca 0.09 -0.46 0.13 0.00 1.00 0.00 0.00 64.86 65.62 3k1s h ILE 96 Cb 0.14 1.32 -0.06 0.00 -0.74 0.00 0.00 36.82 37.47 3k1s h ILE 96 CO -0.01 0.13 0.55 -0.78 0.00 0.00 0.00 178.15 178.04 3k1s h ASP 97 N -0.05 0.65 -0.12 1.72 3.58 -0.85 -1.44 116.42 119.92 3k1s h ASP 97 Ca 0.03 0.03 -0.05 0.00 0.42 0.00 0.00 57.03 57.45 3k1s h ASP 97 Cb 0.18 -0.10 -0.00 0.00 1.72 0.00 0.00 39.33 41.13 3k1s h ASP 97 CO -0.00 0.35 -0.13 0.25 -2.88 0.00 0.00 179.24 176.82 3k1s h LEU 98 N 0.69 0.32 -1.38 2.28 5.85 -0.95 -2.45 115.31 119.68 3k1s h LEU 98 Ca 0.42 -0.50 0.07 0.00 0.84 0.00 0.00 57.88 58.71 3k1s h LEU 98 Cb 0.63 -0.09 -0.05 0.00 0.37 0.00 0.00 40.66 41.52 3k1s h LEU 98 CO -0.18 0.75 0.48 1.88 -0.34 0.00 0.00 178.44 181.04 3k1s h TYR 99 N -0.11 0.76 0.02 1.25 0.05 -0.46 -1.65 116.97 116.82 3k1s h TYR 99 Ca 0.02 0.02 -0.00 0.00 0.05 0.00 0.00 58.73 58.81 3k1s h TYR 99 Cb 0.67 -0.25 0.00 0.00 1.01 0.00 0.00 36.73 38.16 3k1s h TYR 99 CO 0.09 0.39 -0.01 0.87 -1.05 0.00 0.00 178.16 178.45 3k1s h LYS 100 N 0.74 -0.03 -0.53 4.88 1.57 -1.23 -2.51 116.57 119.46 3k1s h LYS 100 Ca 0.32 0.00 0.10 0.00 -1.87 0.00 0.00 60.65 59.21 3k1s h LYS 100 Cb 0.30 0.01 -0.08 0.00 0.08 0.00 0.00 32.23 32.53 3k1s h LYS 100 CO -0.11 0.19 0.02 -0.22 -0.57 0.00 0.00 179.45 178.76 3k1s h LYS 101 N -0.24 0.14 -0.87 3.15 3.64 -0.89 -1.21 116.57 120.29 3k1s h LYS 101 Ca -0.00 -0.01 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 3k1s h LYS 101 Cb 0.23 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.97 3k1s h LYS 101 CO 0.00 0.09 0.49 -0.07 -2.27 0.00 0.00 179.45 177.70 3k1s h LEU 102 N 0.14 1.08 -0.63 5.20 3.38 -1.27 -2.97 115.31 120.24 3k1s h LEU 102 Ca 0.27 -0.09 -0.13 0.00 0.09 0.00 0.00 57.88 58.02 3k1s h LEU 102 Cb 0.41 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.87 3k1s h LEU 102 CO -0.42 0.86 -0.61 -0.33 0.09 0.00 0.00 178.44 178.02 3k1s h GLU 103 N 1.21 0.00 0.00 1.13 3.07 -0.94 -2.35 114.58 116.70 3k1s h GLU 103 Ca 0.31 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.17 3k1s h GLU 103 Cb 0.01 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.92 3k1s h GLU 103 CO -0.05 0.61 0.00 0.00 -1.40 0.00 0.00 179.01 178.17 3k1s n ALA 104 N -2.36 1.27 -2.55 3.43 0.00 -0.52 -4.53 120.51 115.25 3k1s n ALA 104 Ca -0.01 -0.01 -0.33 0.00 0.00 0.00 0.00 53.44 53.10 3k1s n ALA 104 Cb 0.65 -1.04 -0.12 0.00 0.00 0.00 0.00 19.45 18.94 3k1s n ALA 104 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 3k1s s LYS 105 N -2.70 2.56 0.00 0.00 1.02 -0.89 -5.11 119.74 114.62 3k1s s LYS 105 Ca 0.02 -0.68 0.00 0.00 0.02 0.00 0.00 55.97 55.33 3k1s s LYS 105 Cb 0.02 -2.47 0.00 0.00 -0.52 0.00 0.00 37.83 34.86 3k1s s LYS 105 CO 0.04 0.62 0.00 0.41 -0.92 0.00 0.00 175.35 175.51