#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k1s s THR 4 N 0.00 2.59 0.23 1.09 -1.32 -1.26 -4.96 115.64 112.02 3k1s s THR 4 Ca 0.00 0.38 0.04 0.00 -1.21 0.00 0.00 61.69 60.90 3k1s s THR 4 Cb 0.00 -3.16 -0.04 0.00 -1.51 0.00 0.00 72.50 67.79 3k1s s THR 4 CO 0.00 -0.07 1.56 0.00 -2.21 0.00 0.00 174.62 173.90 3k1s h ALA 5 N 0.98 0.84 0.00 11.08 0.00 -2.06 -3.27 119.26 126.84 3k1s h ALA 5 Ca -0.50 -0.54 -0.01 0.00 0.00 0.00 0.00 54.91 53.86 3k1s h ALA 5 Cb 1.30 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 19.00 3k1s h ALA 5 CO 0.55 0.72 -0.41 0.93 0.00 0.00 0.00 179.25 181.05 3k1s h GLU 6 N 0.19 0.00 -0.18 0.00 3.07 -2.01 -3.41 114.58 112.25 3k1s h GLU 6 Ca -0.01 0.00 0.05 0.00 -0.50 0.00 0.00 59.36 58.90 3k1s h GLU 6 Cb 1.10 0.00 -0.07 0.00 -0.84 0.00 0.00 28.75 28.94 3k1s h GLU 6 CO 0.09 0.02 -0.42 0.37 -1.40 0.00 0.00 179.01 177.68 3k1s h GLN 7 N 0.00 -0.44 -0.10 2.33 4.15 -1.97 -0.96 115.11 118.12 3k1s h GLN 7 Ca -0.00 0.03 -0.02 0.00 0.77 0.00 0.00 58.65 59.42 3k1s h GLN 7 Cb 1.03 0.10 -0.00 0.00 0.21 0.00 0.00 27.48 28.81 3k1s h GLN 7 CO 0.00 -0.29 -0.03 0.82 -1.93 0.00 0.00 178.83 177.40 3k1s h ILE 8 N -0.46 1.29 -0.65 2.39 2.04 -1.82 -2.39 117.51 117.91 3k1s h ILE 8 Ca 0.09 -0.97 0.13 0.00 1.00 0.00 0.00 64.86 65.11 3k1s h ILE 8 Cb 0.61 1.73 -0.12 0.00 -0.74 0.00 0.00 36.82 38.30 3k1s h ILE 8 CO -0.43 0.27 -0.13 -0.65 0.00 0.00 0.00 178.15 177.22 3k1s h PRO 9 N -0.13 0.02 -0.19 2.37 0.11 -1.76 0.17 132.00 132.60 3k1s h PRO 9 Ca 0.03 -0.00 0.01 0.00 0.11 0.00 0.00 66.00 66.14 3k1s h PRO 9 Cb 0.44 -0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.54 3k1s h PRO 9 CO 0.01 0.01 0.11 0.74 -0.21 0.00 0.00 178.00 178.66 3k1s h PHE 10 N 0.02 0.21 -0.18 0.65 0.04 -1.00 0.13 116.94 116.81 3k1s h PHE 10 Ca 0.32 0.01 0.03 0.00 2.80 0.00 0.00 57.97 61.13 3k1s h PHE 10 Cb 0.50 -0.07 -0.03 0.00 2.20 0.00 0.00 35.95 38.55 3k1s h PHE 10 CO -0.50 0.13 -0.02 1.96 -0.60 0.00 0.00 178.31 179.27 3k1s h GLN 11 N 0.23 0.03 -0.45 1.51 1.08 -0.90 -0.77 115.11 115.83 3k1s h GLN 11 Ca 0.07 -0.00 0.06 0.00 -1.45 0.00 0.00 58.65 57.33 3k1s h GLN 11 Cb -0.01 -0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.36 3k1s h GLN 11 CO -0.03 0.02 0.15 -0.07 -0.95 0.00 0.00 178.83 177.95 3k1s h LEU 12 N 0.03 0.15 -0.44 1.46 3.38 -0.26 -1.83 115.31 117.80 3k1s h LEU 12 Ca 0.09 0.05 -0.16 0.00 0.09 0.00 0.00 57.88 57.95 3k1s h LEU 12 Cb 0.12 0.04 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 3k1s h LEU 12 CO -0.16 0.12 -0.38 0.40 0.09 0.00 0.00 178.44 178.51 3k1s h ILE 13 N 0.32 1.27 0.16 1.22 2.04 -0.44 -0.66 117.51 121.43 3k1s h ILE 13 Ca 0.21 -1.55 -0.01 0.00 1.00 0.00 0.00 64.86 64.51 3k1s h ILE 13 Cb 0.21 1.39 0.00 0.00 -0.74 0.00 0.00 36.82 37.68 3k1s h ILE 13 CO -0.22 0.52 -0.08 0.25 0.00 0.00 0.00 178.15 178.62 3k1s h LEU 14 N 0.73 -0.18 -0.67 1.44 5.85 -0.99 -1.00 115.31 120.50 3k1s h LEU 14 Ca 0.06 -0.26 -0.03 0.00 0.84 0.00 0.00 57.88 58.49 3k1s h LEU 14 Cb 0.96 0.05 -0.03 0.00 0.37 0.00 0.00 40.66 42.01 3k1s h LEU 14 CO 0.09 0.18 0.29 0.78 -0.34 0.00 0.00 178.44 179.45 3k1s h ASN 15 N -0.57 0.90 -0.24 1.25 2.35 -1.37 -1.51 115.58 116.39 3k1s h ASN 15 Ca -0.02 -0.15 -0.02 0.00 -0.55 0.00 0.00 56.30 55.56 3k1s h ASN 15 Cb 0.43 -0.23 -0.01 0.00 0.05 0.00 0.00 38.32 38.56 3k1s h ASN 15 CO 0.04 0.80 0.07 0.28 -1.65 0.00 0.00 177.43 176.97 3k1s h SER 16 N 0.93 0.35 -0.52 5.81 0.02 -1.16 -0.72 113.55 118.26 3k1s h SER 16 Ca 0.23 -0.21 0.03 0.00 -0.84 0.00 0.00 61.79 61.00 3k1s h SER 16 Cb 0.17 -0.09 -0.04 0.00 0.14 0.00 0.00 62.40 62.58 3k1s h SER 16 CO -0.02 0.47 0.30 1.23 -1.14 0.00 0.00 176.83 177.66 3k1s h GLY 17 N 0.21 0.73 1.26 -3.77 0.00 -1.03 0.00 103.07 100.47 3k1s h GLY 17 Ca 0.08 -0.22 -0.09 0.00 0.00 0.00 0.00 47.33 47.10 3k1s h GLY 17 CO -0.00 0.17 -0.03 3.43 0.00 0.00 0.00 176.54 180.11 3k1s h ASN 18 N 0.58 0.87 -0.08 0.19 2.35 -1.18 -1.22 115.58 117.09 3k1s h ASN 18 Ca 0.21 -0.24 -0.00 0.00 -0.55 0.00 0.00 56.30 55.73 3k1s h ASN 18 Cb 0.05 -0.23 -0.00 0.00 0.05 0.00 0.00 38.32 38.19 3k1s h ASN 18 CO -0.11 0.95 0.05 0.00 -1.65 0.00 0.00 177.43 176.66 3k1s h ALA 19 N 1.14 0.10 -0.30 -0.83 0.00 -0.70 -0.45 119.26 118.22 3k1s h ALA 19 Ca 0.15 -0.02 0.06 0.00 0.00 0.00 0.00 54.91 55.10 3k1s h ALA 19 Cb 0.53 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.23 3k1s h ALA 19 CO 0.03 -0.39 -0.08 -0.09 0.00 0.00 0.00 179.25 178.71 3k1s h ARG 20 N 0.08 -0.01 0.05 0.00 2.43 -0.86 -0.47 114.38 115.60 3k1s h ARG 20 Ca 0.03 0.00 0.02 0.00 -0.81 0.00 0.00 59.98 59.22 3k1s h ARG 20 Cb 0.02 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 29.54 3k1s h ARG 20 CO -0.01 -0.01 -0.22 0.77 -1.51 0.00 0.00 179.97 178.99 3k1s h SER 21 N -0.02 -0.65 -0.79 -3.80 0.02 -0.94 -2.24 113.55 105.15 3k1s h SER 21 Ca 0.15 0.08 0.13 0.00 -0.84 0.00 0.00 61.79 61.30 3k1s h SER 21 Cb 0.24 0.26 -0.09 0.00 0.14 0.00 0.00 62.40 62.95 3k1s h SER 21 CO -0.32 -0.30 0.39 -0.26 -1.14 0.00 0.00 176.83 175.21 3k1s h PHE 22 N -0.38 0.69 0.00 3.45 0.04 -0.80 0.18 116.94 120.13 3k1s h PHE 22 Ca 0.05 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.85 3k1s h PHE 22 Cb 0.44 -0.19 0.00 0.00 2.20 0.00 0.00 35.95 38.40 3k1s h PHE 22 CO -0.24 0.19 0.00 0.00 -0.60 0.00 0.00 178.31 177.66 3k1s n ALA 23 N -2.43 1.40 0.00 2.45 0.00 -0.21 -0.95 120.51 120.77 3k1s n ALA 23 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.58 3k1s n ALA 23 Cb 0.37 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.82 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 0.62 0.00 -0.18 0.00 1.02 0.63 -2.26 120.64 120.48 3k1s n GLU 25 Ca 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 57.16 57.10 3k1s n GLU 25 Cb 0.05 0.00 0.05 0.00 -0.02 0.00 0.00 31.44 31.53 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 0.70 -0.38 0.62 0.00 -1.30 0.17 119.26 119.07 3k1s h ALA 26 Ca 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 3k1s h ALA 26 Cb 0.00 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 3k1s h ALA 26 CO 0.00 -0.02 0.21 1.25 0.00 0.00 0.00 179.25 180.69 3k1s h LEU 27 N 0.59 0.48 -0.48 0.00 6.46 -1.72 -0.79 115.31 119.84 3k1s h LEU 27 Ca 0.23 -0.09 -0.00 0.00 -0.12 0.00 0.00 57.88 57.90 3k1s h LEU 27 Cb 0.09 -0.12 -0.02 0.00 -0.73 0.00 0.00 40.66 39.88 3k1s h LEU 27 CO -0.13 0.43 0.28 1.56 -0.62 0.00 0.00 178.44 179.96 3k1s h GLN 28 N 0.49 0.65 0.03 1.25 1.08 -1.75 -1.44 115.11 115.42 3k1s h GLN 28 Ca 0.13 -0.06 0.02 0.00 -1.45 0.00 0.00 58.65 57.29 3k1s h GLN 28 Cb 0.06 -0.14 -0.02 0.00 -0.05 0.00 0.00 27.48 27.33 3k1s h GLN 28 CO -0.02 0.49 -0.13 0.74 -0.95 0.00 0.00 178.83 178.96 3k1s h PHE 29 N 0.64 -0.33 -0.79 2.96 0.04 -0.71 -1.56 116.94 117.20 3k1s h PHE 29 Ca 0.17 0.01 0.10 0.00 2.80 0.00 0.00 57.97 61.05 3k1s h PHE 29 Cb 0.00 0.14 -0.05 0.00 2.20 0.00 0.00 35.95 38.24 3k1s h PHE 29 CO -0.03 -0.19 0.52 0.00 -0.60 0.00 0.00 178.31 178.00 3k1s h ALA 30 N 0.70 1.80 -0.39 2.45 0.00 -0.96 -0.08 119.26 122.78 3k1s h ALA 30 Ca 0.04 -0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.85 3k1s h ALA 30 Cb 0.27 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3k1s h ALA 30 CO -0.11 0.03 -0.11 -0.22 0.00 0.00 0.00 179.25 178.84 3k1s h LYS 31 N 0.69 0.69 0.00 0.00 3.64 -0.69 -1.66 116.57 119.24 3k1s h LYS 31 Ca 0.37 -0.22 0.00 0.00 -1.27 0.00 0.00 60.65 59.53 3k1s h LYS 31 Cb 0.49 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.25 3k1s h LYS 31 CO -0.14 0.78 0.00 1.04 -2.27 0.00 0.00 179.45 178.86 3k1s n GLN 32 N -4.17 0.76 -0.74 1.90 6.02 -0.20 -4.90 117.38 116.04 3k1s n GLN 32 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.01 3k1s n GLN 32 Cb 0.35 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.11 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 1.02 0.66 3.85 1.08 0.00 -0.62 -5.08 105.19 106.10 3k1s n GLY 33 Ca 0.20 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.86 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 -0.26 3.87 0.00 1.61 1.02 -0.27 -4.96 119.74 120.76 3k1s s LYS 34 Ca 0.00 0.34 0.00 0.00 0.02 0.00 0.00 55.97 56.33 3k1s s LYS 34 Cb 0.00 -3.07 0.00 0.00 -0.52 0.00 0.00 37.83 34.24 3k1s s LYS 34 CO 0.00 0.59 0.00 0.00 -0.92 0.00 0.00 175.35 175.02 3k1s n ALA 36 N 1.23 0.00 -0.31 5.17 0.00 -1.26 -1.49 120.51 123.85 3k1s n ALA 36 Ca -0.10 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.30 3k1s n ALA 36 Cb 0.52 0.00 0.08 0.00 0.00 0.00 0.00 19.45 20.05 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 1.19 -0.36 0.00 3.07 -1.97 -1.77 114.58 114.74 3k1s h GLU 37 Ca 0.00 -0.16 0.01 0.00 -0.50 0.00 0.00 59.36 58.71 3k1s h GLU 37 Cb 0.00 -0.22 -0.02 0.00 -0.84 0.00 0.00 28.75 27.67 3k1s h GLU 37 CO 0.00 0.90 0.22 0.00 -1.40 0.00 0.00 179.01 178.74 3k1s h ALA 38 N 1.23 0.45 -0.51 3.43 0.00 -1.52 -1.54 119.26 120.80 3k1s h ALA 38 Ca 0.29 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.16 3k1s h ALA 38 Cb 0.08 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3k1s h ALA 38 CO -0.04 -0.11 0.20 -0.44 0.00 0.00 0.00 179.25 178.86 3k1s h ASP 39 N 0.46 0.67 -0.40 0.00 3.32 -1.77 -2.76 116.42 115.93 3k1s h ASP 39 Ca 0.14 -0.08 -0.07 0.00 0.02 0.00 0.00 57.03 57.04 3k1s h ASP 39 Cb -0.03 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.34 3k1s h ASP 39 CO -0.05 0.61 -0.02 -0.08 -1.72 0.00 0.00 179.24 177.99 3k1s h GLU 40 N 0.73 0.73 -1.72 3.56 4.81 -0.92 -2.71 114.58 119.05 3k1s h GLU 40 Ca 0.18 -0.24 0.00 0.00 -0.13 0.00 0.00 59.36 59.17 3k1s h GLU 40 Cb 0.15 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 29.47 3k1s h GLU 40 CO -0.02 0.82 0.00 0.00 -0.73 0.00 0.00 179.01 179.08 3k1s n ALA 41 N -2.41 1.82 0.00 2.92 0.00 -0.62 -2.04 120.51 120.18 3k1s n ALA 41 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 3k1s n ALA 41 Cb 0.30 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.71 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 0.91 0.00 -0.15 0.00 0.31 -1.03 -0.43 118.33 117.94 3k1s n VAL 43 Ca 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 64.34 64.32 3k1s n VAL 43 Cb 0.15 0.00 0.24 0.00 -0.91 0.00 0.00 33.84 33.32 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 0.87 -0.00 5.55 1.57 -1.71 -0.47 116.57 122.38 3k1s h LYS 44 Ca 0.00 -0.10 -0.00 0.00 -1.87 0.00 0.00 60.65 58.68 3k1s h LYS 44 Cb 0.00 -0.17 -0.00 0.00 0.08 0.00 0.00 32.23 32.14 3k1s h LYS 44 CO 0.00 0.66 0.00 0.00 -0.57 0.00 0.00 179.45 179.54 3k1s h ALA 45 N 1.47 0.00 -0.32 3.86 0.00 -1.02 -0.64 119.26 122.62 3k1s h ALA 45 Ca 0.22 -0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.11 3k1s h ALA 45 Cb 0.07 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 17.80 3k1s h ALA 45 CO -0.03 -0.41 -0.06 -0.22 0.00 0.00 0.00 179.25 178.53 3k1s h LYS 46 N -0.16 0.02 -0.17 0.00 3.64 -1.74 0.12 116.57 118.28 3k1s h LYS 46 Ca 0.00 -0.00 0.03 0.00 -1.27 0.00 0.00 60.65 59.41 3k1s h LYS 46 Cb 0.17 -0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 31.95 3k1s h LYS 46 CO -0.00 0.01 -0.02 0.93 -2.27 0.00 0.00 179.45 178.11 3k1s h GLU 47 N 0.02 0.03 -0.83 1.90 5.08 -1.01 0.45 114.58 120.22 3k1s h GLU 47 Ca 0.15 -0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.48 3k1s h GLU 47 Cb 0.23 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.43 3k1s h GLU 47 CO -0.31 0.02 0.41 0.00 -1.00 0.00 0.00 179.01 178.14 3k1s h ALA 48 N 1.15 1.16 -0.31 3.43 0.00 -0.65 -2.45 119.26 121.60 3k1s h ALA 48 Ca 0.08 -0.15 -0.12 0.00 0.00 0.00 0.00 54.91 54.72 3k1s h ALA 48 Cb 0.11 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 3k1s h ALA 48 CO -0.15 0.64 -0.29 0.82 0.00 0.00 0.00 179.25 180.27 3k1s h ILE 49 N 1.18 1.28 -0.56 0.00 2.04 -0.43 -2.90 117.51 118.11 3k1s h ILE 49 Ca 0.29 -1.40 0.03 0.00 1.00 0.00 0.00 64.86 64.77 3k1s h ILE 49 Cb 0.09 1.35 -0.04 0.00 -0.74 0.00 0.00 36.82 37.49 3k1s h ILE 49 CO -0.04 0.46 0.34 -1.13 0.00 0.00 0.00 178.15 177.77 3k1s h ASN 50 N 0.56 0.55 -0.34 1.72 -1.24 -0.46 0.45 115.58 116.81 3k1s h ASN 50 Ca 0.07 0.00 0.07 0.00 0.71 0.00 0.00 56.30 57.15 3k1s h ASN 50 Cb 0.78 -0.11 -0.06 0.00 0.73 0.00 0.00 38.32 39.66 3k1s h ASN 50 CO 0.06 0.38 -0.05 -0.33 -1.29 0.00 0.00 177.43 176.20 3k1s h GLU 51 N 0.67 0.03 -0.15 6.67 4.39 -1.31 -1.83 114.58 123.05 3k1s h GLU 51 Ca 0.23 -0.00 -0.10 0.00 0.34 0.00 0.00 59.36 59.83 3k1s h GLU 51 Cb 0.03 -0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.67 3k1s h GLU 51 CO -0.10 0.02 -0.29 0.00 -1.16 0.00 0.00 179.01 177.48 3k1s h ALA 52 N 1.33 0.24 -0.88 3.43 0.00 -1.23 -3.20 119.26 118.96 3k1s h ALA 52 Ca 0.17 -0.41 0.10 0.00 0.00 0.00 0.00 54.91 54.77 3k1s h ALA 52 Cb 0.25 -0.04 -0.06 0.00 0.00 0.00 0.00 17.79 17.93 3k1s h ALA 52 CO -0.33 0.26 0.57 1.25 0.00 0.00 0.00 179.25 181.00 3k1s h HIS 53 N 0.09 0.92 -0.98 0.00 6.17 0.01 -1.34 115.15 120.02 3k1s h HIS 53 Ca 0.01 0.02 0.01 0.00 0.71 0.00 0.00 60.37 61.12 3k1s h HIS 53 Cb 0.88 -0.30 -0.05 0.00 2.52 0.00 0.00 27.41 30.47 3k1s h HIS 53 CO 0.10 0.42 0.64 1.25 0.71 0.00 0.00 177.93 181.05 3k1s h HIS 54 N 0.85 1.24 -0.51 5.26 6.17 -1.32 -1.89 115.15 124.95 3k1s h HIS 54 Ca 0.41 0.03 -0.03 0.00 0.71 0.00 0.00 60.37 61.48 3k1s h HIS 54 Cb 0.44 -0.42 -0.02 0.00 2.52 0.00 0.00 27.41 29.93 3k1s h HIS 54 CO -0.00 0.79 0.20 0.74 0.71 0.00 0.00 177.93 180.37 3k1s h PHE 55 N 1.33 0.77 -0.39 5.26 0.04 -1.31 -2.79 116.94 119.85 3k1s h PHE 55 Ca 0.36 -0.06 -0.09 0.00 2.80 0.00 0.00 57.97 60.98 3k1s h PHE 55 Cb -0.14 -0.23 -0.01 0.00 2.20 0.00 0.00 35.95 37.77 3k1s h PHE 55 CO 0.00 0.64 -0.13 0.37 -0.60 0.00 0.00 178.31 178.59 3k1s h GLN 56 N 0.68 0.77 -0.82 1.51 4.15 -1.30 -1.54 115.11 118.55 3k1s h GLN 56 Ca 0.17 -0.31 0.07 0.00 0.77 0.00 0.00 58.65 59.34 3k1s h GLN 56 Cb 0.19 -0.04 -0.06 0.00 0.21 0.00 0.00 27.48 27.79 3k1s h GLN 56 CO -0.01 0.92 0.49 1.15 -1.93 0.00 0.00 178.83 179.45 3k1s h THR 57 N 0.57 1.01 -0.62 2.39 2.02 -1.37 0.10 112.91 117.02 3k1s h THR 57 Ca 0.09 -0.31 -0.04 0.00 0.77 0.00 0.00 66.41 66.93 3k1s h THR 57 Cb 0.66 0.04 -0.03 0.00 -1.74 0.00 0.00 68.15 67.08 3k1s h THR 57 CO 0.04 0.16 0.24 -0.08 0.37 0.00 0.00 175.52 176.26 3k1s h GLU 58 N 0.89 0.93 -0.03 6.66 4.57 -1.29 -0.05 114.58 126.26 3k1s h GLU 58 Ca 0.36 -0.17 0.01 0.00 -1.18 0.00 0.00 59.36 58.38 3k1s h GLU 58 Cb 0.20 -0.15 -0.02 0.00 -0.16 0.00 0.00 28.75 28.62 3k1s h GLU 58 CO -0.18 0.79 -0.05 1.25 -1.18 0.00 0.00 179.01 179.64 3k1s h LEU 59 N 0.87 -0.16 -0.32 1.64 5.85 -0.22 0.21 115.31 123.17 3k1s h LEU 59 Ca 0.21 0.03 -0.05 0.00 0.84 0.00 0.00 57.88 58.91 3k1s h LEU 59 Cb 0.22 0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.31 3k1s h LEU 59 CO -0.02 -0.08 0.02 0.40 -0.34 0.00 0.00 178.44 178.42 3k1s h ILE 60 N -0.08 1.25 -0.27 4.05 1.08 -0.74 -2.84 117.51 119.96 3k1s h ILE 60 Ca 0.03 -0.91 -0.05 0.00 -0.39 0.00 0.00 64.86 63.54 3k1s h ILE 60 Cb 0.13 1.22 -0.01 0.00 -3.07 0.00 0.00 36.82 35.08 3k1s h ILE 60 CO -0.08 0.30 -0.04 -0.61 -0.69 0.00 0.00 178.15 177.03 3k1s h GLN 61 N 0.36 0.50 -0.22 2.37 5.75 -0.83 -1.67 115.11 121.37 3k1s h GLN 61 Ca 0.09 -0.18 -0.03 0.00 -0.15 0.00 0.00 58.65 58.39 3k1s h GLN 61 Cb 0.41 -0.04 -0.01 0.00 1.07 0.00 0.00 27.48 28.91 3k1s h GLN 61 CO 0.01 0.69 0.00 0.66 -2.65 0.00 0.00 178.83 177.55 3k1s h SER 62 N 0.27 0.29 -0.42 -0.69 4.64 -0.62 -1.32 113.55 115.69 3k1s h SER 62 Ca 0.07 -0.04 -0.06 0.00 -0.47 0.00 0.00 61.79 61.30 3k1s h SER 62 Cb 0.49 -0.08 -0.02 0.00 -0.31 0.00 0.00 62.40 62.49 3k1s h SER 62 CO 0.02 0.34 0.04 -0.08 -0.87 0.00 0.00 176.83 176.29 3k1s h GLU 63 N 0.32 0.72 -0.21 4.77 4.81 -1.29 -0.24 114.58 123.46 3k1s h GLU 63 Ca 0.07 -0.21 -0.01 0.00 -0.13 0.00 0.00 59.36 59.08 3k1s h GLU 63 Cb 0.21 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.50 3k1s h GLU 63 CO 0.00 0.78 0.08 0.00 -0.73 0.00 0.00 179.01 179.14 3k1s h ALA 64 N 0.92 1.76 0.00 2.92 0.00 -0.40 -0.59 119.26 123.87 3k1s h ALA 64 Ca 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.98 3k1s h ALA 64 Cb 0.42 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.13 3k1s h ALA 64 CO 0.01 0.20 0.00 0.00 0.00 0.00 0.00 179.25 179.46 3k1s h ARG 65 N 0.28 0.00 0.00 0.00 3.08 -1.17 -3.46 114.38 113.11 3k1s h ARG 65 Ca 0.07 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.12 3k1s h ARG 65 Cb 0.06 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.11 3k1s h ARG 65 CO -0.01 0.00 0.00 0.41 -1.07 0.00 0.00 179.97 179.30 3k1s n GLY 66 N 0.23 0.58 3.51 0.04 0.00 -0.23 -5.05 105.19 104.28 3k1s n GLY 66 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.77 3.38 0.26 1.61 2.02 -0.11 -4.98 118.70 120.11 3k1s s GLU 67 Ca 0.00 -0.95 -0.30 0.00 0.02 0.00 0.00 54.97 53.75 3k1s s GLU 67 Cb 0.00 -4.72 -0.10 0.00 0.10 0.00 0.00 34.13 29.41 3k1s s GLU 67 CO 0.00 -2.03 1.31 0.15 0.02 0.00 0.00 175.26 174.71 3k1s s LYS 68 N 4.55 4.38 -0.11 1.61 -0.14 -1.26 -3.46 119.74 125.31 3k1s s LYS 68 Ca 0.36 2.13 -0.02 0.00 -1.36 0.00 0.00 55.97 57.08 3k1s s LYS 68 Cb -0.07 -3.14 -0.03 0.00 -1.68 0.00 0.00 37.83 32.92 3k1s s LYS 68 CO 0.01 -0.22 -0.03 0.99 -0.76 0.00 0.00 175.35 175.34 3k1s s THR 69 N -0.46 3.99 0.00 2.17 2.01 -1.26 -5.04 115.64 117.05 3k1s s THR 69 Ca 0.53 -0.35 -0.30 0.00 0.31 0.00 0.00 61.69 61.88 3k1s s THR 69 Cb -0.38 -2.70 -0.06 0.00 0.01 0.00 0.00 72.50 69.36 3k1s s THR 69 CO 0.45 0.55 1.56 -0.70 -0.69 0.00 0.00 174.62 175.79 3k1s s GLU 70 N -0.30 4.22 -0.05 4.92 2.12 -1.26 -4.97 118.70 123.39 3k1s s GLU 70 Ca 0.05 2.15 -0.23 0.00 0.36 0.00 0.00 54.97 57.30 3k1s s GLU 70 Cb -0.12 -3.71 -0.04 0.00 0.26 0.00 0.00 34.13 30.52 3k1s s GLU 70 CO 0.02 -0.71 0.69 0.42 -0.54 0.00 0.00 175.26 175.14 3k1s s ILE 71 N 2.99 5.00 0.17 -3.70 -1.09 -1.26 -5.01 121.20 118.31 3k1s s ILE 71 Ca 0.70 1.44 0.03 0.00 -2.23 0.00 0.00 60.65 60.59 3k1s s ILE 71 Cb -0.35 -4.03 -0.05 0.00 -1.58 0.00 0.00 42.46 36.45 3k1s s ILE 71 CO 0.29 0.28 -0.03 -0.94 -1.23 0.00 0.00 174.94 173.31 3k1s s SER 72 N 0.60 1.51 0.42 3.58 1.04 -1.26 -5.03 113.70 114.55 3k1s s SER 72 Ca 0.37 -1.13 0.09 0.00 0.48 0.00 0.00 55.95 55.76 3k1s s SER 72 Cb -0.18 0.06 0.88 0.00 0.10 0.00 0.00 66.02 66.88 3k1s s SER 72 CO 0.18 -0.49 2.01 0.58 0.98 0.00 0.00 173.24 176.51 3k1s h VAL 73 N 2.68 1.12 -0.31 5.02 2.07 -1.99 -2.31 116.25 122.53 3k1s h VAL 73 Ca -0.37 -0.39 -0.05 0.00 0.82 0.00 0.00 66.70 66.71 3k1s h VAL 73 Cb 1.20 0.85 -0.01 0.00 -1.52 0.00 0.00 31.29 31.81 3k1s h VAL 73 CO 0.64 0.14 0.01 0.25 0.02 0.00 0.00 177.57 178.63 3k1s h LEU 74 N 0.35 0.53 0.47 2.57 5.85 -1.98 -0.57 115.31 122.53 3k1s h LEU 74 Ca 0.09 -0.30 -0.01 0.00 0.84 0.00 0.00 57.88 58.50 3k1s h LEU 74 Cb 0.12 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 40.99 3k1s h LEU 74 CO -0.01 0.70 -0.38 0.25 -0.34 0.00 0.00 178.44 178.67 3k1s h LEU 75 N 0.35 -0.99 -0.79 2.25 5.85 -1.86 0.28 115.31 120.40 3k1s h LEU 75 Ca 0.09 0.07 0.19 0.00 0.84 0.00 0.00 57.88 59.07 3k1s h LEU 75 Cb 0.42 0.32 -0.12 0.00 0.37 0.00 0.00 40.66 41.64 3k1s h LEU 75 CO 0.01 -0.55 0.16 0.40 -0.34 0.00 0.00 178.44 178.13 3k1s h ILE 76 N -0.84 0.41 -0.63 4.05 2.04 -1.41 0.12 117.51 121.24 3k1s h ILE 76 Ca -0.05 -0.07 -0.07 0.00 1.00 0.00 0.00 64.86 65.67 3k1s h ILE 76 Cb 0.72 0.18 -0.03 0.00 -0.74 0.00 0.00 36.82 36.95 3k1s h ILE 76 CO -0.01 0.04 0.13 -0.74 0.00 0.00 0.00 178.15 177.57 3k1s h HIS 77 N 0.22 1.06 -0.37 1.37 2.76 -0.61 -2.02 115.15 117.56 3k1s h HIS 77 Ca 0.46 -0.12 -0.04 0.00 -2.20 0.00 0.00 60.37 58.46 3k1s h HIS 77 Cb 0.84 -0.30 -0.01 0.00 1.55 0.00 0.00 27.41 29.48 3k1s h HIS 77 CO -0.30 0.88 0.06 0.00 -1.30 0.00 0.00 177.93 177.27 3k1s h ALA 78 N 1.18 0.49 -0.54 5.26 0.00 0.19 -2.19 119.26 123.65 3k1s h ALA 78 Ca 0.20 -0.21 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 3k1s h ALA 78 Cb 0.37 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 3k1s h ALA 78 CO 0.00 0.19 0.32 1.96 0.00 0.00 0.00 179.25 181.73 3k1s h GLN 79 N 0.45 0.72 -0.49 0.00 4.20 -0.75 -2.01 115.11 117.23 3k1s h GLN 79 Ca 0.11 -0.06 -0.01 0.00 0.06 0.00 0.00 58.65 58.75 3k1s h GLN 79 Cb 0.36 -0.15 -0.02 0.00 0.30 0.00 0.00 27.48 27.96 3k1s h GLN 79 CO 0.01 0.51 0.26 -0.44 -0.67 0.00 0.00 178.83 178.50 3k1s h ASP 80 N 0.74 0.62 -0.13 1.46 3.32 -1.09 -3.02 116.42 118.32 3k1s h ASP 80 Ca 0.19 -0.10 0.03 0.00 0.02 0.00 0.00 57.03 57.17 3k1s h ASP 80 Cb -0.02 -0.16 -0.03 0.00 0.22 0.00 0.00 39.33 39.33 3k1s h ASP 80 CO -0.04 0.54 -0.08 0.45 -1.72 0.00 0.00 179.24 178.40 3k1s h HIS 81 N 0.65 -0.19 0.00 4.55 3.86 -0.76 0.44 115.15 123.70 3k1s h HIS 81 Ca 0.17 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.40 3k1s h HIS 81 Cb 0.07 0.10 0.00 0.00 1.06 0.00 0.00 27.41 28.64 3k1s h HIS 81 CO -0.02 -0.12 0.00 -0.11 0.86 0.00 0.00 177.93 178.54 3k1s n LEU 82 N -5.22 0.00 0.00 2.43 7.94 -0.82 -0.88 117.00 120.45 3k1s n LEU 82 Ca -0.03 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.87 3k1s n LEU 82 Cb 0.14 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.09 3k1s n LEU 82 CO 0.25 0.00 0.00 0.59 -1.11 0.00 0.00 177.39 177.12 3k1s n ASN 84 N -0.10 0.00 -0.23 1.96 3.02 0.15 -0.81 115.26 119.25 3k1s n ASN 84 Ca 0.00 0.00 -0.04 0.00 -0.03 0.00 0.00 54.58 54.51 3k1s n ASN 84 Cb 0.00 0.00 0.13 0.00 -0.61 0.00 0.00 39.78 39.30 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 1.16 -0.42 5.41 0.00 -1.22 0.12 119.26 124.30 3k1s h ALA 85 Ca 0.00 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 54.68 3k1s h ALA 85 Cb 0.00 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.49 3k1s h ALA 85 CO 0.00 0.61 0.08 0.82 0.00 0.00 0.00 179.25 180.76 3k1s h ILE 86 N 1.04 1.24 -0.16 0.00 2.04 -1.23 -0.61 117.51 119.83 3k1s h ILE 86 Ca 0.24 -0.85 0.00 0.00 1.00 0.00 0.00 64.86 65.26 3k1s h ILE 86 Cb 0.19 0.97 -0.01 0.00 -0.74 0.00 0.00 36.82 37.24 3k1s h ILE 86 CO -0.02 0.29 0.10 0.74 0.00 0.00 0.00 178.15 179.27 3k1s h THR 87 N 0.55 1.04 -0.32 -0.27 2.02 -1.75 -0.24 112.91 113.95 3k1s h THR 87 Ca 0.13 -0.07 0.00 0.00 0.77 0.00 0.00 66.41 67.24 3k1s h THR 87 Cb 0.35 0.81 -0.02 0.00 -1.74 0.00 0.00 68.15 67.55 3k1s h THR 87 CO 0.01 0.04 0.20 0.58 0.37 0.00 0.00 175.52 176.72 3k1s h VAL 88 N 0.21 1.10 -0.23 3.16 2.07 -0.68 -1.48 116.25 120.40 3k1s h VAL 88 Ca 0.06 -0.20 0.02 0.00 0.82 0.00 0.00 66.70 67.39 3k1s h VAL 88 Cb -0.02 0.66 -0.02 0.00 -1.52 0.00 0.00 31.29 30.39 3k1s h VAL 88 CO -0.01 0.09 0.11 0.50 0.02 0.00 0.00 177.57 178.28 3k1s h LYS 89 N 0.42 0.22 -0.56 1.57 3.64 -1.00 0.28 116.57 121.15 3k1s h LYS 89 Ca 0.11 -0.01 0.11 0.00 -1.27 0.00 0.00 60.65 59.59 3k1s h LYS 89 Cb -0.02 -0.05 -0.09 0.00 -0.41 0.00 0.00 32.23 31.66 3k1s h LYS 89 CO -0.02 0.15 0.07 0.93 -2.27 0.00 0.00 179.45 178.30 3k1s h GLU 90 N 0.23 0.19 0.00 1.90 5.08 -0.67 -1.88 114.58 119.43 3k1s h GLU 90 Ca 0.09 -0.01 -0.18 0.00 -1.00 0.00 0.00 59.36 58.26 3k1s h GLU 90 Cb 0.03 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.21 3k1s h GLU 90 CO -0.07 0.12 -1.16 -0.07 -1.00 0.00 0.00 179.01 176.84 3k1s h LEU 91 N 0.19 0.00 -0.93 1.33 3.38 -1.05 -3.16 115.31 115.07 3k1s h LEU 91 Ca 0.29 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.25 3k1s h LEU 91 Cb 0.43 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.14 3k1s h LEU 91 CO -0.41 0.72 0.54 0.00 0.09 0.00 0.00 178.44 179.38 3k1s h ALA 92 N 1.28 1.18 -0.96 1.53 0.00 -0.26 -1.87 119.26 120.16 3k1s h ALA 92 Ca -0.12 -0.12 0.06 0.00 0.00 0.00 0.00 54.91 54.73 3k1s h ALA 92 Cb 1.65 -0.37 -0.06 0.00 0.00 0.00 0.00 17.79 19.01 3k1s h ALA 92 CO 0.07 0.66 0.63 0.00 0.00 0.00 0.00 179.25 180.61 3k1s h ALA 93 N 1.29 1.43 -0.39 0.00 0.00 -1.31 0.10 119.26 120.38 3k1s h ALA 93 Ca 0.33 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 55.09 3k1s h ALA 93 Cb -0.02 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 3k1s h ALA 93 CO -0.06 0.44 -0.21 0.93 0.00 0.00 0.00 179.25 180.35 3k1s h GLU 94 N 1.15 0.83 -0.62 0.00 4.39 -1.44 -0.70 114.58 118.19 3k1s h GLU 94 Ca 0.40 -0.38 0.01 0.00 0.34 0.00 0.00 59.36 59.74 3k1s h GLU 94 Cb 0.13 -0.02 -0.03 0.00 -0.10 0.00 0.00 28.75 28.72 3k1s h GLU 94 CO -0.15 1.01 0.40 0.74 -1.16 0.00 0.00 179.01 179.85 3k1s h PHE 95 N 0.64 0.76 -0.61 4.33 0.04 -0.77 -1.31 116.94 120.02 3k1s h PHE 95 Ca 0.08 0.02 -0.00 0.00 2.80 0.00 0.00 57.97 60.87 3k1s h PHE 95 Cb 0.78 -0.25 -0.03 0.00 2.20 0.00 0.00 35.95 38.64 3k1s h PHE 95 CO 0.06 0.46 0.36 0.82 -0.60 0.00 0.00 178.31 179.42 3k1s h ILE 96 N 0.81 1.18 -0.97 -0.55 2.04 -0.59 -1.36 117.51 118.07 3k1s h ILE 96 Ca 0.23 -0.41 0.04 0.00 1.00 0.00 0.00 64.86 65.72 3k1s h ILE 96 Cb -0.06 0.35 -0.06 0.00 -0.74 0.00 0.00 36.82 36.32 3k1s h ILE 96 CO -0.07 0.19 0.64 0.44 0.00 0.00 0.00 178.15 179.35 3k1s h ASP 97 N 0.83 1.05 -0.55 1.72 3.32 -0.82 -1.90 116.42 120.07 3k1s h ASP 97 Ca 0.22 -0.01 -0.06 0.00 0.02 0.00 0.00 57.03 57.20 3k1s h ASP 97 Cb -0.01 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.28 3k1s h ASP 97 CO -0.04 0.71 0.12 -0.07 -1.72 0.00 0.00 179.24 178.24 3k1s h LEU 98 N 1.21 0.85 -0.72 1.55 3.38 -0.57 -2.31 115.31 118.70 3k1s h LEU 98 Ca 0.39 -0.24 -0.06 0.00 0.09 0.00 0.00 57.88 58.05 3k1s h LEU 98 Cb 0.03 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.52 3k1s h LEU 98 CO -0.12 0.87 0.20 1.88 0.09 0.00 0.00 178.44 181.36 3k1s h TYR 99 N 0.79 1.18 -0.83 1.13 0.05 -0.81 -1.45 116.97 117.03 3k1s h TYR 99 Ca 0.17 -0.13 -0.01 0.00 0.05 0.00 0.00 58.73 58.81 3k1s h TYR 99 Cb 0.37 -0.34 -0.04 0.00 1.01 0.00 0.00 36.73 37.73 3k1s h TYR 99 CO 0.03 0.95 0.47 0.87 -1.05 0.00 0.00 178.16 179.43 3k1s h LYS 100 N 1.07 1.15 -0.14 4.88 1.57 -1.33 -1.49 116.57 122.28 3k1s h LYS 100 Ca 0.23 -0.12 0.01 0.00 -1.87 0.00 0.00 60.65 58.89 3k1s h LYS 100 Cb 0.34 -0.23 -0.01 0.00 0.08 0.00 0.00 32.23 32.41 3k1s h LYS 100 CO -0.00 0.83 0.05 -0.22 -0.57 0.00 0.00 179.45 179.54 3k1s h LYS 101 N 1.15 0.12 -0.53 3.15 3.64 -0.84 -2.41 116.57 120.86 3k1s h LYS 101 Ca 0.29 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.64 3k1s h LYS 101 Cb 0.00 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 31.77 3k1s h LYS 101 CO -0.05 0.08 0.23 -0.07 -2.27 0.00 0.00 179.45 177.37 3k1s h LEU 102 N 0.12 0.71 -2.67 5.20 3.38 -1.12 -1.87 115.31 119.06 3k1s h LEU 102 Ca 0.06 -0.15 0.01 0.00 0.09 0.00 0.00 57.88 57.88 3k1s h LEU 102 Cb 0.02 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 40.59 3k1s h LEU 102 CO -0.05 0.66 0.05 -0.33 0.09 0.00 0.00 178.44 178.86 3k1s h GLU 103 N 0.71 0.00 0.00 1.13 5.08 -1.13 -2.08 114.58 118.29 3k1s h GLU 103 Ca 0.18 0.00 -0.24 0.00 -1.00 0.00 0.00 59.36 58.30 3k1s h GLU 103 Cb 0.16 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.37 3k1s h GLU 103 CO -0.02 0.00 -1.53 0.00 -1.00 0.00 0.00 179.01 176.46 3k1s h ALA 104 N 1.92 0.71 -3.31 3.43 0.00 -0.85 -3.46 119.26 117.69 3k1s h ALA 104 Ca 0.01 -1.19 -0.45 0.00 0.00 0.00 0.00 54.91 53.28 3k1s h ALA 104 Cb 0.11 0.37 -0.36 0.00 0.00 0.00 0.00 17.79 17.91 3k1s h ALA 104 CO -0.00 1.31 -0.78 0.15 0.00 0.00 0.00 179.25 179.93 3k1s s LYS 105 N -2.73 0.89 0.00 0.00 1.02 -0.78 -5.11 119.74 113.03 3k1s s LYS 105 Ca -0.03 -0.04 0.00 0.00 0.02 0.00 0.00 55.97 55.91 3k1s s LYS 105 Cb 0.08 -1.06 0.00 0.00 -0.52 0.00 0.00 37.83 36.33 3k1s s LYS 105 CO 0.82 -0.22 0.00 0.41 -0.92 0.00 0.00 175.35 175.44