#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 1.10 -0.00 1.09 1.35 -2.08 -3.29 112.91 111.07 3k1s h THR 4 Ca 0.00 -2.78 0.00 0.00 -0.55 0.00 0.00 66.41 63.08 3k1s h THR 4 Cb 0.00 2.70 0.00 0.00 -1.73 0.00 0.00 68.15 69.12 3k1s h THR 4 CO 0.00 0.79 -0.21 0.00 -0.25 0.00 0.00 175.52 175.85 3k1s n ALA 5 N -2.66 2.90 0.30 6.62 0.00 -1.26 -3.56 120.51 122.85 3k1s n ALA 5 Ca -0.17 -0.24 0.15 0.00 0.00 0.00 0.00 53.44 53.18 3k1s n ALA 5 Cb 1.04 -1.30 0.67 0.00 0.00 0.00 0.00 19.45 19.86 3k1s n ALA 5 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 3k1s h GLU 6 N 0.18 0.00 0.00 0.00 4.81 -2.01 -2.93 114.58 114.63 3k1s h GLU 6 Ca 0.00 0.00 -0.22 0.00 -0.13 0.00 0.00 59.36 59.01 3k1s h GLU 6 Cb 0.46 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.81 3k1s h GLU 6 CO 0.00 0.00 -1.26 0.37 -0.73 0.00 0.00 179.01 177.39 3k1s h GLN 7 N 0.00 0.00 -0.71 1.92 4.15 -1.74 -3.38 115.11 115.35 3k1s h GLN 7 Ca 0.00 0.00 0.15 0.00 0.77 0.00 0.00 58.65 59.57 3k1s h GLN 7 Cb 0.25 0.00 -0.12 0.00 0.21 0.00 0.00 27.48 27.82 3k1s h GLN 7 CO 0.00 0.65 -0.02 0.82 -1.93 0.00 0.00 178.83 178.35 3k1s h ILE 8 N 0.00 0.38 -0.67 2.39 2.04 -1.74 0.17 117.51 120.08 3k1s h ILE 8 Ca -0.13 -0.03 0.13 0.00 1.00 0.00 0.00 64.86 65.83 3k1s h ILE 8 Cb 1.79 0.28 -0.10 0.00 -0.74 0.00 0.00 36.82 38.05 3k1s h ILE 8 CO 0.09 0.02 0.17 -0.65 0.00 0.00 0.00 178.15 177.78 3k1s h PRO 9 N 0.09 0.28 -0.63 2.37 0.11 -1.78 0.60 132.00 133.05 3k1s h PRO 9 Ca 0.38 -0.02 0.01 0.00 0.11 0.00 0.00 66.00 66.48 3k1s h PRO 9 Cb 0.64 -0.06 -0.03 0.00 0.11 0.00 0.00 31.00 31.65 3k1s h PRO 9 CO -0.63 0.19 0.41 0.74 -0.21 0.00 0.00 178.00 178.50 3k1s h PHE 10 N 0.29 0.79 -0.54 0.65 0.04 -0.92 -1.26 116.94 115.98 3k1s h PHE 10 Ca 0.36 0.02 -0.10 0.00 2.80 0.00 0.00 57.97 61.05 3k1s h PHE 10 Cb 0.57 -0.26 -0.02 0.00 2.20 0.00 0.00 35.95 38.43 3k1s h PHE 10 CO -0.24 0.49 -0.07 1.96 -0.60 0.00 0.00 178.31 179.85 3k1s h GLN 11 N 0.84 0.97 -0.23 1.51 4.20 -0.65 -2.08 115.11 119.68 3k1s h GLN 11 Ca 0.23 -0.33 0.03 0.00 0.06 0.00 0.00 58.65 58.64 3k1s h GLN 11 Cb -0.09 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 27.59 3k1s h GLN 11 CO -0.06 1.00 0.05 -0.07 -0.67 0.00 0.00 178.83 179.09 3k1s h LEU 12 N 0.88 0.03 -0.39 1.46 3.38 -0.61 -2.22 115.31 117.85 3k1s h LEU 12 Ca 0.15 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 58.14 3k1s h LEU 12 Cb 0.61 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.38 3k1s h LEU 12 CO 0.04 0.05 0.19 0.40 0.09 0.00 0.00 178.44 179.21 3k1s h ILE 13 N 0.15 1.16 0.60 1.22 2.04 -1.10 -1.29 117.51 120.30 3k1s h ILE 13 Ca 0.10 -0.45 -0.03 0.00 1.00 0.00 0.00 64.86 65.48 3k1s h ILE 13 Cb 0.09 0.75 0.01 0.00 -0.74 0.00 0.00 36.82 36.93 3k1s h ILE 13 CO -0.13 0.17 -0.29 0.25 0.00 0.00 0.00 178.15 178.15 3k1s h LEU 14 N 0.49 -0.69 -1.17 1.44 5.85 -1.28 0.42 115.31 120.37 3k1s h LEU 14 Ca 0.13 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.84 3k1s h LEU 14 Cb 0.10 0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.27 3k1s h LEU 14 CO -0.02 -0.44 0.40 0.78 -0.34 0.00 0.00 178.44 178.83 3k1s h ASN 15 N -0.89 0.86 0.14 1.25 2.35 -1.44 -1.92 115.58 115.94 3k1s h ASN 15 Ca -0.08 -0.06 -0.01 0.00 -0.55 0.00 0.00 56.30 55.60 3k1s h ASN 15 Cb 0.65 -0.22 0.00 0.00 0.05 0.00 0.00 38.32 38.80 3k1s h ASN 15 CO 0.14 0.69 -0.07 0.28 -1.65 0.00 0.00 177.43 176.81 3k1s h SER 16 N 0.98 -0.16 -0.43 5.81 0.02 -1.12 -1.81 113.55 116.84 3k1s h SER 16 Ca 0.25 -0.30 0.08 0.00 -0.84 0.00 0.00 61.79 60.98 3k1s h SER 16 Cb 0.00 0.04 -0.07 0.00 0.14 0.00 0.00 62.40 62.51 3k1s h SER 16 CO -0.04 0.24 0.01 1.23 -1.14 0.00 0.00 176.83 177.13 3k1s h GLY 17 N -0.59 0.43 1.21 -3.77 0.00 -0.83 0.12 103.07 99.64 3k1s h GLY 17 Ca -0.02 0.05 -0.03 0.00 0.00 0.00 0.00 47.33 47.32 3k1s h GLY 17 CO 0.03 -0.10 0.29 3.43 0.00 0.00 0.00 176.54 180.19 3k1s h ASN 18 N 0.12 0.92 -0.39 0.19 2.35 -1.38 -0.68 115.58 116.70 3k1s h ASN 18 Ca 0.21 -0.12 -0.12 0.00 -0.55 0.00 0.00 56.30 55.72 3k1s h ASN 18 Cb 0.30 -0.24 -0.01 0.00 0.05 0.00 0.00 38.32 38.42 3k1s h ASN 18 CO -0.35 0.81 -0.19 0.00 -1.65 0.00 0.00 177.43 176.05 3k1s h ALA 19 N 1.33 0.82 -0.47 -0.83 0.00 -0.41 -0.54 119.26 119.15 3k1s h ALA 19 Ca 0.24 -0.37 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 3k1s h ALA 19 Cb 0.16 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3k1s h ALA 19 CO -0.02 0.65 0.24 -0.09 0.00 0.00 0.00 179.25 180.03 3k1s h ARG 20 N 0.77 0.66 -0.84 0.00 2.43 -0.41 -1.71 114.38 115.28 3k1s h ARG 20 Ca 0.11 -0.09 -0.02 0.00 -0.81 0.00 0.00 59.98 59.17 3k1s h ARG 20 Cb 0.73 -0.12 -0.04 0.00 -0.42 0.00 0.00 29.97 30.11 3k1s h ARG 20 CO 0.06 0.54 0.43 0.77 -1.51 0.00 0.00 179.97 180.26 3k1s h SER 21 N 0.61 1.07 -0.38 -3.80 0.02 -0.85 -2.77 113.55 107.46 3k1s h SER 21 Ca 0.16 -0.11 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 3k1s h SER 21 Cb 0.09 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.34 3k1s h SER 21 CO -0.02 0.88 0.21 -0.26 -1.14 0.00 0.00 176.83 176.49 3k1s h PHE 22 N 1.19 0.52 0.00 3.45 0.04 -0.87 0.07 116.94 121.33 3k1s h PHE 22 Ca 0.29 -0.01 0.00 0.00 2.80 0.00 0.00 57.97 61.05 3k1s h PHE 22 Cb 0.07 -0.16 0.00 0.00 2.20 0.00 0.00 35.95 38.05 3k1s h PHE 22 CO 0.01 0.40 0.00 0.00 -0.60 0.00 0.00 178.31 178.12 3k1s n ALA 23 N -2.25 1.10 0.00 2.45 0.00 -0.66 -0.96 120.51 120.18 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 0.08 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.53 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 0.60 0.00 -0.23 0.00 1.02 0.01 -1.56 120.64 120.47 3k1s n GLU 25 Ca 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 57.16 57.09 3k1s n GLU 25 Cb 0.00 0.00 0.06 0.00 -0.02 0.00 0.00 31.44 31.48 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 0.85 -0.78 0.62 0.00 -1.32 -1.68 119.26 116.95 3k1s h ALA 26 Ca 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 3k1s h ALA 26 Cb 0.00 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.51 3k1s h ALA 26 CO 0.00 0.21 0.47 1.25 0.00 0.00 0.00 179.25 181.19 3k1s h LEU 27 N 0.85 0.94 -0.64 0.00 6.46 -1.55 -1.39 115.31 119.97 3k1s h LEU 27 Ca 0.25 -0.06 -0.09 0.00 -0.12 0.00 0.00 57.88 57.86 3k1s h LEU 27 Cb -0.04 -0.24 -0.02 0.00 -0.73 0.00 0.00 40.66 39.63 3k1s h LEU 27 CO -0.08 0.73 0.05 1.56 -0.62 0.00 0.00 178.44 180.08 3k1s h GLN 28 N 1.07 1.10 0.19 1.25 1.08 -1.75 -1.67 115.11 116.38 3k1s h GLN 28 Ca 0.28 -0.33 0.00 0.00 -1.45 0.00 0.00 58.65 57.16 3k1s h GLN 28 Cb -0.04 -0.11 -0.01 0.00 -0.05 0.00 0.00 27.48 27.26 3k1s h GLN 28 CO -0.05 1.04 -0.18 0.74 -0.95 0.00 0.00 178.83 179.43 3k1s h PHE 29 N 1.01 -0.46 -0.79 2.96 0.04 -0.82 -1.73 116.94 117.15 3k1s h PHE 29 Ca 0.19 0.00 0.10 0.00 2.80 0.00 0.00 57.97 61.06 3k1s h PHE 29 Cb 0.51 0.18 -0.08 0.00 2.20 0.00 0.00 35.95 38.76 3k1s h PHE 29 CO 0.04 -0.27 0.43 0.00 -0.60 0.00 0.00 178.31 177.90 3k1s h ALA 30 N 0.37 1.13 -0.92 2.45 0.00 -1.15 0.53 119.26 121.66 3k1s h ALA 30 Ca -0.00 0.05 0.09 0.00 0.00 0.00 0.00 54.91 55.04 3k1s h ALA 30 Cb 0.37 -0.08 -0.07 0.00 0.00 0.00 0.00 17.79 18.00 3k1s h ALA 30 CO -0.04 0.01 0.57 -0.22 0.00 0.00 0.00 179.25 179.58 3k1s h LYS 31 N 0.70 0.95 -0.02 0.00 3.64 -1.03 -1.46 116.57 119.36 3k1s h LYS 31 Ca 0.39 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.72 3k1s h LYS 31 Cb 0.42 -0.22 0.00 0.00 -0.41 0.00 0.00 32.23 32.03 3k1s h LYS 31 CO -0.28 0.63 0.00 1.04 -2.27 0.00 0.00 179.45 178.57 3k1s n GLN 32 N -4.62 1.37 -0.87 1.90 6.02 0.00 -4.92 117.38 116.25 3k1s n GLN 32 Ca 0.15 -0.54 0.00 0.00 -0.01 0.00 0.00 57.00 56.60 3k1s n GLN 32 Cb 0.25 -1.48 0.00 0.00 1.02 0.00 0.00 30.24 30.04 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 1.09 0.46 3.86 1.08 0.00 -0.19 -5.07 105.19 106.42 3k1s n GLY 33 Ca 0.21 -0.96 -0.37 0.00 0.00 0.00 0.00 46.02 44.90 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 -1.75 3.53 0.00 1.61 1.02 -0.26 -4.97 119.74 118.92 3k1s s LYS 34 Ca 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 55.97 55.88 3k1s s LYS 34 Cb 0.00 -3.21 0.00 0.00 -0.52 0.00 0.00 37.83 34.10 3k1s s LYS 34 CO 0.00 0.73 0.00 0.00 -0.92 0.00 0.00 175.35 175.16 3k1s n ALA 36 N 2.12 0.00 -0.17 5.17 0.00 -1.26 -1.02 120.51 125.35 3k1s n ALA 36 Ca -0.19 0.00 -0.07 0.00 0.00 0.00 0.00 53.44 53.17 3k1s n ALA 36 Cb 0.55 0.00 0.08 0.00 0.00 0.00 0.00 19.45 20.07 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 0.97 -0.25 0.00 5.08 -1.97 -1.65 114.58 116.75 3k1s h GLU 37 Ca 0.00 -0.29 -0.01 0.00 -1.00 0.00 0.00 59.36 58.06 3k1s h GLU 37 Cb 0.00 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 3k1s h GLU 37 CO 0.00 0.95 0.12 0.00 -1.00 0.00 0.00 179.01 179.09 3k1s h ALA 38 N 1.10 0.32 -0.82 3.43 0.00 -1.34 -0.21 119.26 121.75 3k1s h ALA 38 Ca 0.16 -0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.02 3k1s h ALA 38 Cb 0.52 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 3k1s h ALA 38 CO 0.03 -0.12 0.54 -0.44 0.00 0.00 0.00 179.25 179.26 3k1s h ASP 39 N 0.28 0.88 -0.51 0.00 5.19 -1.79 -2.34 116.42 118.13 3k1s h ASP 39 Ca 0.09 -0.01 -0.11 0.00 -0.62 0.00 0.00 57.03 56.37 3k1s h ASP 39 Cb 0.11 -0.20 -0.02 0.00 0.18 0.00 0.00 39.33 39.40 3k1s h ASP 39 CO -0.01 0.61 -0.12 -0.08 -3.12 0.00 0.00 179.24 176.51 3k1s h GLU 40 N 1.02 1.00 -1.35 3.56 4.81 -0.87 -2.03 114.58 120.71 3k1s h GLU 40 Ca 0.32 -0.37 0.00 0.00 -0.13 0.00 0.00 59.36 59.18 3k1s h GLU 40 Cb 0.02 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.34 3k1s h GLU 40 CO -0.09 1.05 0.00 0.00 -0.73 0.00 0.00 179.01 179.24 3k1s n ALA 41 N -2.50 1.58 0.00 2.92 0.00 -0.13 -2.44 120.51 119.94 3k1s n ALA 41 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.45 3k1s n ALA 41 Cb 0.41 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.86 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 0.76 0.00 -0.13 0.00 0.31 -0.77 -1.07 118.33 117.44 3k1s n VAL 43 Ca 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 64.34 64.24 3k1s n VAL 43 Cb 0.08 0.00 -0.00 0.00 -0.91 0.00 0.00 33.84 33.01 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 0.56 -0.51 5.55 1.57 -1.77 -0.25 116.57 121.72 3k1s h LYS 44 Ca 0.00 -0.07 0.06 0.00 -1.87 0.00 0.00 60.65 58.77 3k1s h LYS 44 Cb 0.00 -0.11 -0.05 0.00 0.08 0.00 0.00 32.23 32.15 3k1s h LYS 44 CO 0.00 0.46 0.22 0.00 -0.57 0.00 0.00 179.45 179.56 3k1s h ALA 45 N 1.07 0.64 -0.45 3.86 0.00 -1.37 0.11 119.26 123.11 3k1s h ALA 45 Ca 0.14 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 3k1s h ALA 45 Cb 0.07 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3k1s h ALA 45 CO -0.02 -0.16 0.21 -0.22 0.00 0.00 0.00 179.25 179.06 3k1s h LYS 46 N 0.42 0.66 -0.77 0.00 3.64 -1.75 0.26 116.57 119.02 3k1s h LYS 46 Ca 0.24 -0.10 -0.05 0.00 -1.27 0.00 0.00 60.65 59.47 3k1s h LYS 46 Cb 0.22 -0.12 -0.03 0.00 -0.41 0.00 0.00 32.23 31.89 3k1s h LYS 46 CO -0.21 0.56 0.28 0.93 -2.27 0.00 0.00 179.45 178.74 3k1s h GLU 47 N 0.59 1.17 -0.17 1.90 5.08 -0.53 -1.14 114.58 121.48 3k1s h GLU 47 Ca 0.16 -0.23 -0.05 0.00 -1.00 0.00 0.00 59.36 58.24 3k1s h GLU 47 Cb 0.13 -0.18 -0.00 0.00 0.50 0.00 0.00 28.75 29.19 3k1s h GLU 47 CO -0.02 0.97 -0.07 0.00 -1.00 0.00 0.00 179.01 178.88 3k1s h ALA 48 N 1.15 0.24 -0.96 3.43 0.00 -0.54 -3.03 119.26 119.55 3k1s h ALA 48 Ca 0.25 -0.27 0.12 0.00 0.00 0.00 0.00 54.91 55.02 3k1s h ALA 48 Cb 0.25 -0.06 -0.08 0.00 0.00 0.00 0.00 17.79 17.91 3k1s h ALA 48 CO -0.02 0.04 0.61 0.82 0.00 0.00 0.00 179.25 180.70 3k1s h ILE 49 N 0.03 0.91 -0.70 0.00 1.08 -0.34 -2.36 117.51 116.13 3k1s h ILE 49 Ca 0.04 -0.31 0.03 0.00 -0.39 0.00 0.00 64.86 64.23 3k1s h ILE 49 Cb 0.54 -0.07 -0.04 0.00 -3.07 0.00 0.00 36.82 34.18 3k1s h ILE 49 CO 0.02 0.16 0.44 -1.13 -0.69 0.00 0.00 178.15 176.96 3k1s h ASN 50 N 0.90 0.73 -0.07 1.72 -0.73 -1.09 0.42 115.58 117.46 3k1s h ASN 50 Ca 0.47 -0.00 0.01 0.00 1.87 0.00 0.00 56.30 58.65 3k1s h ASN 50 Cb 0.53 -0.16 -0.01 0.00 0.27 0.00 0.00 38.32 38.95 3k1s h ASN 50 CO -0.23 0.51 -0.02 -0.33 -0.37 0.00 0.00 177.43 176.98 3k1s h GLU 51 N 0.87 -0.01 -0.21 6.67 4.39 -1.36 -0.85 114.58 124.07 3k1s h GLU 51 Ca 0.28 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.96 3k1s h GLU 51 Cb -0.00 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.64 3k1s h GLU 51 CO -0.10 -0.01 0.06 0.00 -1.16 0.00 0.00 179.01 177.80 3k1s h ALA 52 N 1.06 0.28 -0.73 3.43 0.00 -1.26 -3.01 119.26 119.03 3k1s h ALA 52 Ca 0.04 -0.15 0.07 0.00 0.00 0.00 0.00 54.91 54.87 3k1s h ALA 52 Cb 0.06 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.73 3k1s h ALA 52 CO -0.08 -0.09 0.48 1.25 0.00 0.00 0.00 179.25 180.81 3k1s h HIS 53 N 0.16 0.74 -0.87 0.00 -0.00 0.02 -1.74 115.15 113.46 3k1s h HIS 53 Ca 0.07 0.02 0.01 0.00 -0.00 0.00 0.00 60.37 60.46 3k1s h HIS 53 Cb 0.25 -0.24 -0.04 0.00 -0.00 0.00 0.00 27.41 27.38 3k1s h HIS 53 CO 0.01 0.38 0.57 1.25 -0.00 0.00 0.00 177.93 180.13 3k1s h HIS 54 N 0.72 1.10 -0.60 5.26 6.17 -1.02 -1.75 115.15 125.03 3k1s h HIS 54 Ca 0.32 0.02 -0.03 0.00 0.71 0.00 0.00 60.37 61.39 3k1s h HIS 54 Cb 0.31 -0.37 -0.03 0.00 2.52 0.00 0.00 27.41 29.85 3k1s h HIS 54 CO -0.00 0.70 0.26 0.74 0.71 0.00 0.00 177.93 180.33 3k1s h PHE 55 N 1.18 0.86 -0.11 5.26 0.04 -1.29 -2.89 116.94 119.99 3k1s h PHE 55 Ca 0.32 -0.04 -0.06 0.00 2.80 0.00 0.00 57.97 60.98 3k1s h PHE 55 Cb -0.13 -0.27 -0.00 0.00 2.20 0.00 0.00 35.95 37.76 3k1s h PHE 55 CO -0.01 0.65 -0.18 0.37 -0.60 0.00 0.00 178.31 178.54 3k1s h GLN 56 N 0.86 0.32 -0.78 1.51 4.15 -1.22 -2.08 115.11 117.88 3k1s h GLN 56 Ca 0.21 -0.20 0.10 0.00 0.77 0.00 0.00 58.65 59.52 3k1s h GLN 56 Cb 0.14 0.02 -0.07 0.00 0.21 0.00 0.00 27.48 27.78 3k1s h GLN 56 CO -0.02 0.78 0.42 1.15 -1.93 0.00 0.00 178.83 179.23 3k1s h THR 57 N -0.10 0.88 -0.60 2.39 2.02 -1.31 0.32 112.91 116.50 3k1s h THR 57 Ca 0.01 -0.24 -0.03 0.00 0.77 0.00 0.00 66.41 66.91 3k1s h THR 57 Cb 0.75 0.11 -0.03 0.00 -1.74 0.00 0.00 68.15 67.24 3k1s h THR 57 CO 0.04 0.13 0.26 -0.08 0.37 0.00 0.00 175.52 176.24 3k1s h GLU 58 N 0.71 0.89 -0.18 6.66 4.57 -1.48 0.12 114.58 125.87 3k1s h GLU 58 Ca 0.38 -0.15 -0.01 0.00 -1.18 0.00 0.00 59.36 58.40 3k1s h GLU 58 Cb 0.37 -0.15 -0.01 0.00 -0.16 0.00 0.00 28.75 28.80 3k1s h GLU 58 CO -0.26 0.75 0.07 1.25 -1.18 0.00 0.00 179.01 179.64 3k1s h LEU 59 N 0.83 0.25 -0.32 1.64 5.85 -0.49 0.21 115.31 123.28 3k1s h LEU 59 Ca 0.20 -0.17 -0.05 0.00 0.84 0.00 0.00 57.88 58.70 3k1s h LEU 59 Cb 0.18 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 3k1s h LEU 59 CO -0.02 0.36 0.01 0.40 -0.34 0.00 0.00 178.44 178.84 3k1s h ILE 60 N 0.13 1.26 -0.56 4.05 1.08 -0.32 -2.86 117.51 120.29 3k1s h ILE 60 Ca 0.06 -0.94 -0.10 0.00 -0.39 0.00 0.00 64.86 63.48 3k1s h ILE 60 Cb 0.19 1.24 -0.02 0.00 -3.07 0.00 0.00 36.82 35.15 3k1s h ILE 60 CO -0.00 0.31 -0.06 -0.61 -0.69 0.00 0.00 178.15 177.10 3k1s h GLN 61 N 0.37 1.01 -0.41 2.37 5.75 -0.72 -1.65 115.11 121.83 3k1s h GLN 61 Ca 0.09 -0.34 0.08 0.00 -0.15 0.00 0.00 58.65 58.33 3k1s h GLN 61 Cb 0.43 -0.08 -0.07 0.00 1.07 0.00 0.00 27.48 28.83 3k1s h GLN 61 CO 0.02 1.02 -0.04 0.77 -2.65 0.00 0.00 178.83 177.95 3k1s h SER 62 N 0.91 -0.26 -0.50 -0.69 0.02 -0.92 -0.65 113.55 111.46 3k1s h SER 62 Ca 0.15 0.11 0.01 0.00 -0.84 0.00 0.00 61.79 61.22 3k1s h SER 62 Cb 0.61 0.20 -0.03 0.00 0.14 0.00 0.00 62.40 63.33 3k1s h SER 62 CO 0.04 -0.09 0.33 -0.33 -1.14 0.00 0.00 176.83 175.64 3k1s h GLU 63 N 0.06 0.64 -0.81 3.45 5.08 -1.30 -0.71 114.58 120.99 3k1s h GLU 63 Ca 0.20 -0.04 0.16 0.00 -1.00 0.00 0.00 59.36 58.68 3k1s h GLU 63 Cb 0.30 -0.15 -0.06 0.00 0.50 0.00 0.00 28.75 29.34 3k1s h GLU 63 CO -0.37 0.43 0.54 0.00 -1.00 0.00 0.00 179.01 178.60 3k1s h ALA 64 N 1.19 2.10 0.00 3.43 0.00 -0.47 0.38 119.26 125.89 3k1s h ALA 64 Ca 0.18 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.10 3k1s h ALA 64 Cb -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.67 3k1s h ALA 64 CO -0.05 -0.33 0.00 0.00 0.00 0.00 0.00 179.25 178.87 3k1s h ARG 65 N 0.45 0.00 0.00 0.00 3.08 -0.53 -3.46 114.38 113.91 3k1s h ARG 65 Ca 0.41 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.46 3k1s h ARG 65 Cb 0.92 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.97 3k1s h ARG 65 CO -0.15 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.16 3k1s n GLY 66 N 0.25 0.77 3.62 0.04 0.00 0.14 -5.07 105.19 104.94 3k1s n GLY 66 Ca 0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.60 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 -0.90 3.92 0.00 1.61 2.02 -0.33 -4.97 118.70 120.05 3k1s s GLU 67 Ca 0.00 0.88 -0.23 0.00 0.02 0.00 0.00 54.97 55.64 3k1s s GLU 67 Cb 0.00 -3.81 -0.05 0.00 0.10 0.00 0.00 34.13 30.37 3k1s s GLU 67 CO 0.00 -1.11 0.69 0.21 0.02 0.00 0.00 175.26 175.07 3k1s s LYS 68 N 4.01 4.42 -0.02 1.61 2.47 -1.26 -3.39 119.74 127.58 3k1s s LYS 68 Ca 0.47 0.90 0.03 0.00 -1.56 0.00 0.00 55.97 55.81 3k1s s LYS 68 Cb -0.10 -3.37 -0.03 0.00 -1.46 0.00 0.00 37.83 32.86 3k1s s LYS 68 CO 0.22 0.27 -0.08 0.99 0.16 0.00 0.00 175.35 176.91 3k1s s THR 69 N 0.06 3.53 0.04 3.43 2.01 -1.26 -5.08 115.64 118.37 3k1s s THR 69 Ca 0.35 -0.72 -0.30 0.00 0.31 0.00 0.00 61.69 61.33 3k1s s THR 69 Cb -0.19 -2.49 -0.07 0.00 0.01 0.00 0.00 72.50 69.75 3k1s s THR 69 CO 0.20 0.46 1.57 -0.70 -0.69 0.00 0.00 174.62 175.46 3k1s s GLU 70 N -1.19 4.22 -0.19 4.92 2.56 -1.26 -4.96 118.70 122.80 3k1s s GLU 70 Ca 0.15 2.19 -0.23 0.00 0.00 0.00 0.00 54.97 57.08 3k1s s GLU 70 Cb -0.11 -3.62 -0.02 0.00 2.00 0.00 0.00 34.13 32.38 3k1s s GLU 70 CO 0.05 -0.69 0.75 0.42 -0.56 0.00 0.00 175.26 175.23 3k1s s ILE 71 N 2.67 4.93 0.28 -3.70 -1.09 -1.26 -4.99 121.20 118.04 3k1s s ILE 71 Ca 0.70 1.46 0.09 0.00 -2.23 0.00 0.00 60.65 60.67 3k1s s ILE 71 Cb -0.36 -4.06 -0.05 0.00 -1.58 0.00 0.00 42.46 36.40 3k1s s ILE 71 CO 0.30 0.05 -0.13 -0.94 -1.23 0.00 0.00 174.94 172.98 3k1s s SER 72 N 1.20 3.19 0.23 3.58 1.04 -1.26 -5.03 113.70 116.64 3k1s s SER 72 Ca 0.34 -1.10 -0.07 0.00 0.48 0.00 0.00 55.95 55.60 3k1s s SER 72 Cb -0.16 -0.24 0.31 0.00 0.10 0.00 0.00 66.02 66.02 3k1s s SER 72 CO 0.11 -0.15 1.82 0.58 0.98 0.00 0.00 173.24 176.58 3k1s h VAL 73 N 2.29 0.96 -0.59 5.02 2.07 -1.99 -1.82 116.25 122.18 3k1s h VAL 73 Ca -0.40 -0.26 -0.03 0.00 0.82 0.00 0.00 66.70 66.83 3k1s h VAL 73 Cb 1.24 0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 31.11 3k1s h VAL 73 CO 0.64 0.14 0.27 0.25 0.02 0.00 0.00 177.57 178.89 3k1s h LEU 74 N 0.76 0.79 -0.29 2.57 5.85 -1.98 0.17 115.31 123.18 3k1s h LEU 74 Ca 0.34 -0.14 -0.01 0.00 0.84 0.00 0.00 57.88 58.91 3k1s h LEU 74 Cb 0.24 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 3k1s h LEU 74 CO -0.20 0.71 0.13 0.25 -0.34 0.00 0.00 178.44 178.99 3k1s h LEU 75 N 0.81 0.39 -0.66 2.25 5.85 -1.90 0.26 115.31 122.32 3k1s h LEU 75 Ca 0.20 -0.14 0.08 0.00 0.84 0.00 0.00 57.88 58.86 3k1s h LEU 75 Cb 0.14 -0.10 -0.06 0.00 0.37 0.00 0.00 40.66 41.01 3k1s h LEU 75 CO -0.02 0.42 0.33 0.40 -0.34 0.00 0.00 178.44 179.22 3k1s h ILE 76 N 0.33 0.88 -0.34 4.05 2.04 -1.03 -1.84 117.51 121.59 3k1s h ILE 76 Ca 0.10 -0.20 -0.12 0.00 1.00 0.00 0.00 64.86 65.64 3k1s h ILE 76 Cb 0.14 0.24 -0.01 0.00 -0.74 0.00 0.00 36.82 36.45 3k1s h ILE 76 CO -0.01 0.11 -0.28 -0.74 0.00 0.00 0.00 178.15 177.23 3k1s h HIS 77 N 0.58 0.82 -0.48 1.37 2.76 -0.23 -2.41 115.15 117.56 3k1s h HIS 77 Ca 0.32 -0.20 -0.05 0.00 -2.20 0.00 0.00 60.37 58.24 3k1s h HIS 77 Cb 0.30 -0.19 -0.02 0.00 1.55 0.00 0.00 27.41 29.05 3k1s h HIS 77 CO -0.11 0.91 0.12 0.00 -1.30 0.00 0.00 177.93 177.56 3k1s h ALA 78 N 1.08 0.64 -0.71 5.26 0.00 -0.19 -1.72 119.26 123.62 3k1s h ALA 78 Ca 0.08 -0.20 0.02 0.00 0.00 0.00 0.00 54.91 54.81 3k1s h ALA 78 Cb 0.79 -0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.35 3k1s h ALA 78 CO 0.06 0.32 0.45 1.96 0.00 0.00 0.00 179.25 182.05 3k1s h GLN 79 N 0.66 0.88 -0.87 0.00 1.08 -1.21 -2.31 115.11 113.33 3k1s h GLN 79 Ca 0.15 -0.05 0.05 0.00 -1.45 0.00 0.00 58.65 57.35 3k1s h GLN 79 Cb 0.32 -0.20 -0.06 0.00 -0.05 0.00 0.00 27.48 27.49 3k1s h GLN 79 CO 0.00 0.58 0.55 -0.44 -0.95 0.00 0.00 178.83 178.57 3k1s h ASP 80 N 0.90 0.88 -0.30 1.46 3.32 -1.05 -2.74 116.42 118.89 3k1s h ASP 80 Ca 0.27 0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.32 3k1s h ASP 80 Cb -0.03 -0.18 -0.01 0.00 0.22 0.00 0.00 39.33 39.32 3k1s h ASP 80 CO -0.09 0.58 0.13 0.45 -1.72 0.00 0.00 179.24 178.59 3k1s h HIS 81 N 1.02 0.45 0.00 4.55 3.86 -0.86 -0.69 115.15 123.49 3k1s h HIS 81 Ca 0.37 -0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.55 3k1s h HIS 81 Cb 0.11 -0.14 0.00 0.00 1.06 0.00 0.00 27.41 28.44 3k1s h HIS 81 CO -0.03 0.43 0.00 -0.11 0.86 0.00 0.00 177.93 179.09 3k1s n LEU 82 N -4.75 0.09 0.00 2.43 7.94 -0.91 -0.78 117.00 121.02 3k1s n LEU 82 Ca -0.02 -0.04 0.00 0.00 -1.11 0.00 0.00 56.01 54.84 3k1s n LEU 82 Cb 0.13 -0.04 0.00 0.00 0.53 0.00 0.00 43.42 44.03 3k1s n LEU 82 CO 0.36 0.02 0.00 0.59 -1.11 0.00 0.00 177.39 177.25 3k1s n ASN 84 N 0.12 0.00 -0.26 1.96 3.02 -0.27 -0.66 115.26 119.17 3k1s n ASN 84 Ca 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 54.58 54.54 3k1s n ASN 84 Cb 0.02 0.00 0.19 0.00 -0.61 0.00 0.00 39.78 39.38 3k1s n ASN 84 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3k1s h ALA 85 N 0.00 1.35 -0.47 5.41 0.00 -1.18 0.63 119.26 125.01 3k1s h ALA 85 Ca 0.00 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 3k1s h ALA 85 Cb 0.00 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.44 3k1s h ALA 85 CO 0.00 0.57 -0.17 0.82 0.00 0.00 0.00 179.25 180.47 3k1s h ILE 86 N 1.12 1.27 -0.28 0.00 2.04 -1.15 -0.91 117.51 119.59 3k1s h ILE 86 Ca 0.29 -1.30 -0.08 0.00 1.00 0.00 0.00 64.86 64.78 3k1s h ILE 86 Cb -0.07 1.08 -0.01 0.00 -0.74 0.00 0.00 36.82 37.09 3k1s h ILE 86 CO -0.06 0.45 -0.12 0.74 0.00 0.00 0.00 178.15 179.16 3k1s h THR 87 N 0.80 1.29 -0.31 -0.27 2.02 -1.70 -1.88 112.91 112.86 3k1s h THR 87 Ca 0.12 -1.21 -0.02 0.00 0.77 0.00 0.00 66.41 66.07 3k1s h THR 87 Cb 0.71 1.49 -0.01 0.00 -1.74 0.00 0.00 68.15 68.59 3k1s h THR 87 CO 0.05 0.38 0.10 0.58 0.37 0.00 0.00 175.52 177.01 3k1s h VAL 88 N 0.33 1.20 -0.48 3.16 2.07 -0.84 -1.20 116.25 120.49 3k1s h VAL 88 Ca 0.06 -0.63 0.02 0.00 0.82 0.00 0.00 66.70 66.98 3k1s h VAL 88 Cb 0.63 1.03 -0.03 0.00 -1.52 0.00 0.00 31.29 31.40 3k1s h VAL 88 CO 0.04 0.21 0.28 0.50 0.02 0.00 0.00 177.57 178.62 3k1s h LYS 89 N 0.34 0.55 -0.40 1.57 3.64 -1.16 0.22 116.57 121.33 3k1s h LYS 89 Ca 0.10 -0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.42 3k1s h LYS 89 Cb 0.23 -0.12 -0.02 0.00 -0.41 0.00 0.00 32.23 31.91 3k1s h LYS 89 CO -0.00 0.36 0.14 1.49 -2.27 0.00 0.00 179.45 179.17 3k1s h GLU 90 N 0.56 0.60 0.00 1.90 4.81 -1.22 -2.00 114.58 119.24 3k1s h GLU 90 Ca 0.19 -0.12 -0.16 0.00 -0.13 0.00 0.00 59.36 59.15 3k1s h GLU 90 Cb 0.02 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.28 3k1s h GLU 90 CO -0.09 0.58 -0.75 -0.07 -0.73 0.00 0.00 179.01 177.95 3k1s h LEU 91 N 0.49 0.00 -0.84 1.64 3.38 -1.00 -2.90 115.31 116.08 3k1s h LEU 91 Ca 0.13 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 58.02 3k1s h LEU 91 Cb 0.22 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.95 3k1s h LEU 91 CO -0.01 0.75 0.02 0.00 0.09 0.00 0.00 178.44 179.30 3k1s h ALA 92 N 1.25 1.03 -0.50 1.53 0.00 -0.53 -1.77 119.26 120.28 3k1s h ALA 92 Ca -0.01 -0.27 0.09 0.00 0.00 0.00 0.00 54.91 54.72 3k1s h ALA 92 Cb 1.39 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.95 3k1s h ALA 92 CO 0.10 0.60 0.34 0.00 0.00 0.00 0.00 179.25 180.29 3k1s h ALA 93 N 1.19 2.07 0.00 0.00 0.00 -1.16 0.05 119.26 121.42 3k1s h ALA 93 Ca 0.16 -0.01 -0.20 0.00 0.00 0.00 0.00 54.91 54.86 3k1s h ALA 93 Cb 0.46 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.17 3k1s h ALA 93 CO 0.02 -0.18 -0.95 0.93 0.00 0.00 0.00 179.25 179.06 3k1s h GLU 94 N 0.30 0.00 -0.35 0.00 4.39 -1.28 -2.62 114.58 115.02 3k1s h GLU 94 Ca 0.23 0.00 -0.13 0.00 0.34 0.00 0.00 59.36 59.79 3k1s h GLU 94 Cb 0.51 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.15 3k1s h GLU 94 CO -0.05 0.95 -0.31 0.74 -1.16 0.00 0.00 179.01 179.18 3k1s h PHE 95 N 0.00 0.98 -0.06 4.33 0.04 -0.45 -2.38 116.94 119.40 3k1s h PHE 95 Ca -0.01 -0.29 -0.00 0.00 2.80 0.00 0.00 57.97 60.47 3k1s h PHE 95 Cb 1.68 -0.21 -0.00 0.00 2.20 0.00 0.00 35.95 39.62 3k1s h PHE 95 CO 0.00 1.07 0.04 0.82 -0.60 0.00 0.00 178.31 179.64 3k1s h ILE 96 N 0.61 1.06 -0.98 -0.55 2.04 -1.05 -0.09 117.51 118.56 3k1s h ILE 96 Ca 0.06 -0.16 0.07 0.00 1.00 0.00 0.00 64.86 65.83 3k1s h ILE 96 Cb 0.89 1.05 -0.07 0.00 -0.74 0.00 0.00 36.82 37.95 3k1s h ILE 96 CO 0.08 0.05 0.63 0.44 0.00 0.00 0.00 178.15 179.35 3k1s h ASP 97 N 0.03 0.99 -0.40 1.72 5.19 -1.52 0.19 116.42 122.62 3k1s h ASP 97 Ca 0.02 0.01 -0.11 0.00 -0.62 0.00 0.00 57.03 56.33 3k1s h ASP 97 Cb 0.05 -0.20 -0.02 0.00 0.18 0.00 0.00 39.33 39.34 3k1s h ASP 97 CO -0.00 0.62 -0.15 0.25 -3.12 0.00 0.00 179.24 176.84 3k1s h LEU 98 N 1.12 0.88 -0.68 1.55 5.85 -1.00 0.19 115.31 123.22 3k1s h LEU 98 Ca 0.43 -0.29 -0.14 0.00 0.84 0.00 0.00 57.88 58.71 3k1s h LEU 98 Cb 0.21 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 40.99 3k1s h LEU 98 CO -0.17 1.03 -0.53 1.88 -0.34 0.00 0.00 178.44 180.31 3k1s h TYR 99 N 0.78 0.45 -0.24 1.25 0.05 -0.32 -1.60 116.97 117.33 3k1s h TYR 99 Ca 0.12 -0.15 -0.05 0.00 0.05 0.00 0.00 58.73 58.70 3k1s h TYR 99 Cb 0.68 -0.09 -0.01 0.00 1.01 0.00 0.00 36.73 38.32 3k1s h TYR 99 CO 0.04 0.81 -0.02 0.87 -1.05 0.00 0.00 178.16 178.81 3k1s h LYS 100 N 0.28 0.45 -0.76 4.88 1.57 -0.23 -1.42 116.57 121.34 3k1s h LYS 100 Ca 0.01 -0.15 0.04 0.00 -1.87 0.00 0.00 60.65 58.67 3k1s h LYS 100 Cb 1.02 -0.03 -0.05 0.00 0.08 0.00 0.00 32.23 33.25 3k1s h LYS 100 CO 0.09 0.64 0.48 -0.22 -0.57 0.00 0.00 179.45 179.87 3k1s h LYS 101 N 0.20 0.88 0.00 3.15 3.64 -0.64 -2.69 116.57 121.12 3k1s h LYS 101 Ca 0.07 -0.05 -0.08 0.00 -1.27 0.00 0.00 60.65 59.31 3k1s h LYS 101 Cb 0.46 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.07 3k1s h LYS 101 CO 0.02 0.58 -0.38 1.25 -2.27 0.00 0.00 179.45 178.65 3k1s h LEU 102 N 0.91 0.00 0.03 5.20 5.85 -1.12 -2.65 115.31 123.52 3k1s h LEU 102 Ca 0.32 0.00 -0.10 0.00 0.84 0.00 0.00 57.88 58.94 3k1s h LEU 102 Cb 0.06 0.00 0.01 0.00 0.37 0.00 0.00 40.66 41.10 3k1s h LEU 102 CO -0.13 0.38 -0.41 -0.08 -0.34 0.00 0.00 178.44 177.87 3k1s h GLU 103 N 0.00 0.23 -0.89 1.25 4.81 -1.02 -3.20 114.58 115.76 3k1s h GLU 103 Ca -0.00 -0.28 0.02 0.00 -0.13 0.00 0.00 59.36 58.96 3k1s h GLU 103 Cb 0.76 0.09 -0.05 0.00 0.63 0.00 0.00 28.75 30.18 3k1s h GLU 103 CO 0.05 1.03 0.58 0.00 -0.73 0.00 0.00 179.01 179.95 3k1s h ALA 104 N 0.20 1.15 -0.89 2.92 0.00 -1.47 -2.11 119.26 119.06 3k1s h ALA 104 Ca -0.06 -0.05 0.15 0.00 0.00 0.00 0.00 54.91 54.95 3k1s h ALA 104 Cb 1.20 -0.34 -0.09 0.00 0.00 0.00 0.00 17.79 18.56 3k1s h ALA 104 CO 0.08 0.49 0.49 -0.22 0.00 0.00 0.00 179.25 180.09 3k1s h LYS 105 N 1.17 0.68 0.00 0.00 3.64 -1.56 -3.52 116.57 116.98 3k1s h LYS 105 Ca 0.34 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.68 3k1s h LYS 105 Cb -0.08 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.59 3k1s h LYS 105 CO -0.09 0.45 0.00 0.41 -2.27 0.00 0.00 179.45 177.95