#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 0.78 0.00 12.58 1.03 -2.08 0.29 112.91 125.51 3k1s h THR 4 Ca 0.00 -0.15 -0.01 0.00 -0.01 0.00 0.00 66.41 66.24 3k1s h THR 4 Cb 0.00 0.31 -0.00 0.00 -1.07 0.00 0.00 68.15 67.39 3k1s h THR 4 CO 0.00 0.08 -0.06 0.00 -0.01 0.00 0.00 175.52 175.53 3k1s h ALA 5 N 1.63 1.85 0.00 0.00 0.00 -2.05 -1.38 119.26 119.32 3k1s h ALA 5 Ca 0.39 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.25 3k1s h ALA 5 Cb 0.90 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.68 3k1s h ALA 5 CO -0.13 0.07 0.00 0.39 0.00 0.00 0.00 179.25 179.58 3k1s n GLU 6 N -4.39 0.46 0.00 0.00 1.02 0.10 -1.12 120.64 116.72 3k1s n GLU 6 Ca -0.03 0.05 0.14 0.00 -0.02 0.00 0.00 57.16 57.30 3k1s n GLU 6 Cb 0.14 -1.50 0.58 0.00 -0.02 0.00 0.00 31.44 30.64 3k1s n GLU 6 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 3k1s n GLN 7 N -1.17 0.22 -0.03 3.49 6.02 -0.52 -4.34 117.38 121.06 3k1s n GLN 7 Ca 0.13 -0.05 -0.09 0.00 -0.01 0.00 0.00 57.00 56.98 3k1s n GLN 7 Cb 0.13 -1.50 -0.03 0.00 1.02 0.00 0.00 30.24 29.86 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 0.12 0.79 -0.35 5.09 1.08 -1.27 -2.06 117.51 120.91 3k1s h ILE 8 Ca 0.00 0.00 0.07 0.00 -0.39 0.00 0.00 64.86 64.54 3k1s h ILE 8 Cb 0.43 0.79 -0.06 0.00 -3.07 0.00 0.00 36.82 34.91 3k1s h ILE 8 CO 0.00 0.00 -0.03 -0.65 -0.69 0.00 0.00 178.15 176.78 3k1s h PRO 9 N -0.02 0.06 -0.36 2.37 0.11 -1.81 0.08 132.00 132.43 3k1s h PRO 9 Ca 0.09 -0.00 0.04 0.00 0.11 0.00 0.00 66.00 66.24 3k1s h PRO 9 Cb 0.16 -0.01 -0.04 0.00 0.11 0.00 0.00 31.00 31.21 3k1s h PRO 9 CO -0.20 0.04 0.11 0.35 -0.21 0.00 0.00 178.00 178.09 3k1s h PHE 10 N 0.06 0.20 -0.07 0.65 3.57 -1.76 -0.74 116.94 118.84 3k1s h PHE 10 Ca 0.17 0.02 -0.09 0.00 3.53 0.00 0.00 57.97 61.60 3k1s h PHE 10 Cb 0.25 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.94 3k1s h PHE 10 CO -0.27 0.07 -0.37 1.96 -2.23 0.00 0.00 178.31 177.47 3k1s h GLN 11 N 0.25 0.15 -0.07 1.11 1.08 -0.93 -0.60 115.11 116.10 3k1s h GLN 11 Ca 0.16 -0.06 -0.01 0.00 -1.45 0.00 0.00 58.65 57.29 3k1s h GLN 11 Cb 0.15 -0.01 -0.00 0.00 -0.05 0.00 0.00 27.48 27.57 3k1s h GLN 11 CO -0.18 0.51 -0.00 -0.07 -0.95 0.00 0.00 178.83 178.13 3k1s h LEU 12 N 0.13 0.13 -0.03 1.46 3.38 -0.62 -2.57 115.31 117.19 3k1s h LEU 12 Ca 0.01 -0.32 -0.00 0.00 0.09 0.00 0.00 57.88 57.67 3k1s h LEU 12 Cb 0.72 -0.04 -0.00 0.00 0.09 0.00 0.00 40.66 41.44 3k1s h LEU 12 CO 0.05 0.41 0.01 0.40 0.09 0.00 0.00 178.44 179.41 3k1s h ILE 13 N -0.16 1.11 -0.01 1.22 2.04 -0.89 -1.21 117.51 119.61 3k1s h ILE 13 Ca 0.02 -0.33 0.03 0.00 1.00 0.00 0.00 64.86 65.59 3k1s h ILE 13 Cb 0.35 1.27 -0.04 0.00 -0.74 0.00 0.00 36.82 37.66 3k1s h ILE 13 CO 0.00 0.09 -0.22 0.25 0.00 0.00 0.00 178.15 178.27 3k1s h LEU 14 N -0.08 -0.66 -0.49 1.44 5.85 -1.19 -0.48 115.31 119.69 3k1s h LEU 14 Ca 0.01 0.09 -0.17 0.00 0.84 0.00 0.00 57.88 58.66 3k1s h LEU 14 Cb 0.13 0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 3k1s h LEU 14 CO -0.00 -0.29 -0.59 0.78 -0.34 0.00 0.00 178.44 178.00 3k1s h ASN 15 N -0.35 0.60 -0.25 1.25 2.35 -1.46 -2.36 115.58 115.36 3k1s h ASN 15 Ca 0.06 -0.33 -0.08 0.00 -0.55 0.00 0.00 56.30 55.40 3k1s h ASN 15 Cb 0.43 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.63 3k1s h ASN 15 CO -0.21 1.05 -0.14 0.28 -1.65 0.00 0.00 177.43 176.76 3k1s h SER 16 N 0.40 0.57 -0.68 5.81 0.02 -1.13 -0.16 113.55 118.38 3k1s h SER 16 Ca -0.00 -0.42 0.01 0.00 -0.84 0.00 0.00 61.79 60.54 3k1s h SER 16 Cb 1.14 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 63.49 3k1s h SER 16 CO 0.11 0.86 0.45 1.23 -1.14 0.00 0.00 176.83 178.34 3k1s h GLY 17 N 0.27 0.95 0.95 -3.77 0.00 -1.10 0.21 103.07 100.59 3k1s h GLY 17 Ca 0.05 -0.35 -0.07 0.00 0.00 0.00 0.00 47.33 46.96 3k1s h GLY 17 CO 0.04 0.34 -0.04 -0.57 0.00 0.00 0.00 176.54 176.31 3k1s h ASN 18 N 0.91 0.72 -0.05 0.19 -1.24 -1.09 -0.63 115.58 114.38 3k1s h ASN 18 Ca 0.25 -0.33 -0.01 0.00 0.71 0.00 0.00 56.30 56.92 3k1s h ASN 18 Cb -0.09 -0.19 -0.00 0.00 0.73 0.00 0.00 38.32 38.77 3k1s h ASN 18 CO -0.06 0.88 0.01 0.00 -1.29 0.00 0.00 177.43 176.97 3k1s h ALA 19 N 0.86 0.07 -0.58 1.57 0.00 -0.37 -1.41 119.26 119.40 3k1s h ALA 19 Ca 0.11 -0.13 0.07 0.00 0.00 0.00 0.00 54.91 54.95 3k1s h ALA 19 Cb 0.54 -0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.25 3k1s h ALA 19 CO 0.03 -0.30 0.27 -0.09 0.00 0.00 0.00 179.25 179.16 3k1s h ARG 20 N -0.15 0.48 0.10 0.00 2.43 -0.59 -1.43 114.38 115.23 3k1s h ARG 20 Ca 0.02 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.15 3k1s h ARG 20 Cb 0.26 -0.11 -0.00 0.00 -0.42 0.00 0.00 29.97 29.70 3k1s h ARG 20 CO 0.00 0.32 -0.06 1.03 -1.51 0.00 0.00 179.97 179.75 3k1s h SER 21 N 0.50 -0.15 -0.72 -3.80 0.87 -0.99 -2.77 113.55 106.49 3k1s h SER 21 Ca 0.27 0.01 0.10 0.00 -1.23 0.00 0.00 61.79 60.94 3k1s h SER 21 Cb 0.24 0.04 -0.08 0.00 -0.44 0.00 0.00 62.40 62.17 3k1s h SER 21 CO -0.22 -0.10 0.35 -0.26 -0.53 0.00 0.00 176.83 176.07 3k1s h PHE 22 N -0.15 0.62 0.00 2.24 0.04 -0.93 -0.74 116.94 118.01 3k1s h PHE 22 Ca -0.01 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.79 3k1s h PHE 22 Cb 0.13 -0.17 0.00 0.00 2.20 0.00 0.00 35.95 38.11 3k1s h PHE 22 CO -0.08 0.20 0.00 0.00 -0.60 0.00 0.00 178.31 177.82 3k1s n ALA 23 N -2.43 1.44 0.00 2.45 0.00 -0.57 -0.82 120.51 120.59 3k1s n ALA 23 Ca 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.56 3k1s n ALA 23 Cb 0.30 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.75 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 0.49 0.00 -0.19 0.00 1.02 -0.28 -1.67 120.64 120.00 3k1s n GLU 25 Ca 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 57.16 57.08 3k1s n GLU 25 Cb 0.07 0.00 0.03 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 0.72 -0.79 0.62 0.00 -1.23 -1.37 119.26 117.21 3k1s h ALA 26 Ca 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.84 3k1s h ALA 26 Cb 0.00 -0.22 -0.04 0.00 0.00 0.00 0.00 17.79 17.54 3k1s h ALA 26 CO 0.00 0.13 0.35 1.25 0.00 0.00 0.00 179.25 180.98 3k1s h LEU 27 N 0.75 1.06 -0.50 0.00 6.46 -1.59 -1.59 115.31 119.90 3k1s h LEU 27 Ca 0.21 -0.15 -0.13 0.00 -0.12 0.00 0.00 57.88 57.69 3k1s h LEU 27 Cb -0.07 -0.27 -0.01 0.00 -0.73 0.00 0.00 40.66 39.58 3k1s h LEU 27 CO -0.06 0.92 -0.19 1.56 -0.62 0.00 0.00 178.44 180.06 3k1s h GLN 28 N 1.13 1.01 -0.23 1.25 1.08 -1.78 -2.08 115.11 115.49 3k1s h GLN 28 Ca 0.27 -0.42 0.02 0.00 -1.45 0.00 0.00 58.65 57.08 3k1s h GLN 28 Cb 0.17 -0.04 -0.03 0.00 -0.05 0.00 0.00 27.48 27.53 3k1s h GLN 28 CO -0.03 1.10 0.07 0.74 -0.95 0.00 0.00 178.83 179.76 3k1s h PHE 29 N 0.87 0.13 -0.93 2.96 0.04 -0.98 -1.95 116.94 117.07 3k1s h PHE 29 Ca 0.12 0.01 0.04 0.00 2.80 0.00 0.00 57.97 60.94 3k1s h PHE 29 Cb 0.76 -0.02 -0.05 0.00 2.20 0.00 0.00 35.95 38.84 3k1s h PHE 29 CO 0.05 0.06 0.61 0.00 -0.60 0.00 0.00 178.31 178.43 3k1s h ALA 30 N 1.15 1.41 -0.57 2.45 0.00 -1.17 -0.17 119.26 122.36 3k1s h ALA 30 Ca 0.10 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 3k1s h ALA 30 Cb 0.08 -0.33 -0.03 0.00 0.00 0.00 0.00 17.79 17.51 3k1s h ALA 30 CO -0.11 0.50 0.27 -0.22 0.00 0.00 0.00 179.25 179.69 3k1s h LYS 31 N 1.16 0.80 -0.01 0.00 3.64 -1.02 -2.00 116.57 119.15 3k1s h LYS 31 Ca 0.37 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.65 3k1s h LYS 31 Cb 0.02 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 31.69 3k1s h LYS 31 CO -0.11 0.63 -0.01 1.04 -2.27 0.00 0.00 179.45 178.72 3k1s n GLN 32 N -4.36 1.34 -0.98 1.90 6.02 -0.53 -4.92 117.38 115.85 3k1s n GLN 32 Ca 0.05 -0.54 0.00 0.00 -0.01 0.00 0.00 57.00 56.50 3k1s n GLN 32 Cb 0.13 -1.49 0.00 0.00 1.02 0.00 0.00 30.24 29.90 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 1.12 0.47 3.85 1.08 0.00 -0.72 -5.07 105.19 105.91 3k1s n GLY 33 Ca 0.21 -0.38 -0.36 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.70 3.90 0.00 1.61 1.02 -0.19 -4.98 119.74 120.40 3k1s s LYS 34 Ca 0.00 0.38 0.00 0.00 0.02 0.00 0.00 55.97 56.37 3k1s s LYS 34 Cb 0.00 -3.03 0.00 0.00 -0.52 0.00 0.00 37.83 34.28 3k1s s LYS 34 CO 0.00 0.56 0.00 0.00 -0.92 0.00 0.00 175.35 174.99 3k1s n ALA 36 N 1.10 0.00 -0.02 5.17 0.00 -1.26 -1.60 120.51 123.90 3k1s n ALA 36 Ca -0.08 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.31 3k1s n ALA 36 Cb 0.52 0.00 0.16 0.00 0.00 0.00 0.00 19.45 20.13 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 0.57 -0.09 0.00 3.07 -1.97 -2.40 114.58 113.76 3k1s h GLU 37 Ca 0.00 -0.22 -0.01 0.00 -0.50 0.00 0.00 59.36 58.63 3k1s h GLU 37 Cb 0.00 -0.03 -0.00 0.00 -0.84 0.00 0.00 28.75 27.88 3k1s h GLU 37 CO 0.00 0.78 0.02 0.00 -1.40 0.00 0.00 179.01 178.40 3k1s h ALA 38 N 1.23 0.12 -0.98 3.43 0.00 -1.54 -2.13 119.26 119.39 3k1s h ALA 38 Ca 0.07 -0.14 0.04 0.00 0.00 0.00 0.00 54.91 54.88 3k1s h ALA 38 Cb 0.70 -0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.40 3k1s h ALA 38 CO 0.05 -0.24 0.64 -0.44 0.00 0.00 0.00 179.25 179.26 3k1s h ASP 39 N -0.08 1.06 1.53 0.00 3.32 -1.82 -2.60 116.42 117.82 3k1s h ASP 39 Ca 0.03 -0.01 -0.03 0.00 0.02 0.00 0.00 57.03 57.04 3k1s h ASP 39 Cb 0.27 -0.24 -0.00 0.00 0.22 0.00 0.00 39.33 39.58 3k1s h ASP 39 CO 0.00 0.72 -0.16 -0.33 -1.72 0.00 0.00 179.24 177.75 3k1s h GLU 40 N 1.22 0.00 -1.03 3.56 4.39 -1.36 -1.54 114.58 119.83 3k1s h GLU 40 Ca 0.39 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.09 3k1s h GLU 40 Cb 0.03 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.68 3k1s h GLU 40 CO -0.13 0.16 0.00 0.00 -1.16 0.00 0.00 179.01 177.88 3k1s n ALA 41 N -2.15 2.03 0.00 3.43 0.00 -0.81 -2.50 120.51 120.52 3k1s n ALA 41 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.46 3k1s n ALA 41 Cb 0.52 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.97 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 0.46 0.00 -0.13 0.00 0.31 -0.58 -0.40 118.33 117.99 3k1s n VAL 43 Ca 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.28 3k1s n VAL 43 Cb 0.24 0.00 0.14 0.00 -0.91 0.00 0.00 33.84 33.30 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 0.84 -0.73 5.55 1.57 -1.77 -2.21 116.57 119.83 3k1s h LYS 44 Ca 0.00 -0.23 -0.00 0.00 -1.87 0.00 0.00 60.65 58.55 3k1s h LYS 44 Cb 0.00 -0.10 -0.04 0.00 0.08 0.00 0.00 32.23 32.18 3k1s h LYS 44 CO 0.00 0.84 0.45 0.00 -0.57 0.00 0.00 179.45 180.17 3k1s h ALA 45 N 1.22 0.93 -0.58 3.86 0.00 -1.02 -1.53 119.26 122.13 3k1s h ALA 45 Ca 0.15 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 3k1s h ALA 45 Cb 0.46 -0.29 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 3k1s h ALA 45 CO 0.02 0.39 0.34 -0.22 0.00 0.00 0.00 179.25 179.78 3k1s h LYS 46 N 0.99 0.80 -0.35 0.00 3.64 -1.72 -0.88 116.57 119.06 3k1s h LYS 46 Ca 0.26 -0.08 0.05 0.00 -1.27 0.00 0.00 60.65 59.61 3k1s h LYS 46 Cb -0.05 -0.16 -0.05 0.00 -0.41 0.00 0.00 32.23 31.56 3k1s h LYS 46 CO -0.05 0.59 0.06 0.93 -2.27 0.00 0.00 179.45 178.71 3k1s h GLU 47 N 0.79 0.17 -0.56 1.90 5.08 -1.12 -1.76 114.58 119.08 3k1s h GLU 47 Ca 0.21 -0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.51 3k1s h GLU 47 Cb 0.01 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.19 3k1s h GLU 47 CO -0.04 0.11 0.16 0.00 -1.00 0.00 0.00 179.01 178.25 3k1s h ALA 48 N 1.26 0.74 -0.09 3.43 0.00 -0.71 -1.64 119.26 122.25 3k1s h ALA 48 Ca 0.16 -0.20 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 3k1s h ALA 48 Cb 0.19 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 3k1s h ALA 48 CO -0.23 0.42 -0.18 0.82 0.00 0.00 0.00 179.25 180.08 3k1s h ILE 49 N 0.79 1.18 -0.10 0.00 2.04 -1.08 -1.48 117.51 118.86 3k1s h ILE 49 Ca 0.18 -0.82 -0.00 0.00 1.00 0.00 0.00 64.86 65.22 3k1s h ILE 49 Cb 0.30 1.31 -0.00 0.00 -0.74 0.00 0.00 36.82 37.69 3k1s h ILE 49 CO -0.00 0.25 0.05 0.78 0.00 0.00 0.00 178.15 179.22 3k1s h ASN 50 N 0.14 0.13 -0.49 1.72 2.35 -0.59 -0.53 115.58 118.32 3k1s h ASN 50 Ca 0.03 -0.11 0.08 0.00 -0.55 0.00 0.00 56.30 55.74 3k1s h ASN 50 Cb 0.40 -0.03 -0.06 0.00 0.05 0.00 0.00 38.32 38.68 3k1s h ASN 50 CO 0.03 0.21 0.13 -0.33 -1.65 0.00 0.00 177.43 175.81 3k1s h GLU 51 N 0.04 0.28 -0.77 0.81 4.39 -0.97 -2.15 114.58 116.21 3k1s h GLU 51 Ca 0.03 -0.02 -0.03 0.00 0.34 0.00 0.00 59.36 59.68 3k1s h GLU 51 Cb 0.11 -0.06 -0.04 0.00 -0.10 0.00 0.00 28.75 28.66 3k1s h GLU 51 CO -0.00 0.18 0.35 0.00 -1.16 0.00 0.00 179.01 178.38 3k1s h ALA 52 N 1.36 1.16 -0.47 3.43 0.00 -1.16 -3.07 119.26 120.50 3k1s h ALA 52 Ca 0.24 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.92 3k1s h ALA 52 Cb 0.29 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3k1s h ALA 52 CO -0.28 0.63 0.04 0.45 0.00 0.00 0.00 179.25 180.08 3k1s h HIS 53 N 1.11 0.78 -0.70 0.00 3.86 -0.47 -2.33 115.15 117.40 3k1s h HIS 53 Ca 0.26 -0.09 0.15 0.00 -1.16 0.00 0.00 60.37 59.54 3k1s h HIS 53 Cb 0.15 -0.22 -0.12 0.00 1.06 0.00 0.00 27.41 28.27 3k1s h HIS 53 CO 0.02 0.71 -0.05 1.25 0.86 0.00 0.00 177.93 180.71 3k1s h HIS 54 N 0.71 -0.14 -0.39 2.45 6.17 -1.33 0.30 115.15 122.93 3k1s h HIS 54 Ca 0.15 0.05 -0.16 0.00 0.71 0.00 0.00 60.37 61.12 3k1s h HIS 54 Cb 0.37 0.17 -0.01 0.00 2.52 0.00 0.00 27.41 30.47 3k1s h HIS 54 CO 0.02 -0.24 -0.38 0.74 0.71 0.00 0.00 177.93 178.78 3k1s h PHE 55 N 0.08 1.12 -0.56 5.26 0.04 -1.53 -2.31 116.94 119.04 3k1s h PHE 55 Ca 0.37 -0.33 -0.05 0.00 2.80 0.00 0.00 57.97 60.75 3k1s h PHE 55 Cb 0.61 -0.24 -0.02 0.00 2.20 0.00 0.00 35.95 38.50 3k1s h PHE 55 CO -0.45 1.16 0.14 0.37 -0.60 0.00 0.00 178.31 178.93 3k1s h GLN 56 N 0.77 0.89 0.11 1.51 4.15 -0.96 -1.43 115.11 120.16 3k1s h GLN 56 Ca 0.06 -0.22 -0.01 0.00 0.77 0.00 0.00 58.65 59.26 3k1s h GLN 56 Cb 0.97 -0.12 0.00 0.00 0.21 0.00 0.00 27.48 28.55 3k1s h GLN 56 CO 0.09 0.84 -0.06 1.15 -1.93 0.00 0.00 178.83 178.93 3k1s h THR 57 N 0.80 0.93 -1.00 2.39 2.02 -0.37 -0.24 112.91 117.44 3k1s h THR 57 Ca 0.18 -0.17 0.07 0.00 0.77 0.00 0.00 66.41 67.25 3k1s h THR 57 Cb 0.34 1.05 -0.07 0.00 -1.74 0.00 0.00 68.15 67.73 3k1s h THR 57 CO 0.00 0.04 0.65 -0.08 0.37 0.00 0.00 175.52 176.50 3k1s h GLU 58 N -0.23 1.12 0.08 6.66 4.57 -1.37 0.11 114.58 125.52 3k1s h GLU 58 Ca -0.02 -0.07 -0.00 0.00 -1.18 0.00 0.00 59.36 58.09 3k1s h GLU 58 Cb 0.19 -0.25 -0.00 0.00 -0.16 0.00 0.00 28.75 28.52 3k1s h GLU 58 CO 0.03 0.74 -0.05 1.25 -1.18 0.00 0.00 179.01 179.80 3k1s h LEU 59 N 1.16 -0.12 -0.34 1.64 5.85 -0.82 0.33 115.31 123.01 3k1s h LEU 59 Ca 0.44 0.01 -0.04 0.00 0.84 0.00 0.00 57.88 59.13 3k1s h LEU 59 Cb 0.20 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 3k1s h LEU 59 CO -0.18 -0.08 0.05 0.40 -0.34 0.00 0.00 178.44 178.29 3k1s h ILE 60 N -0.12 1.24 -0.33 4.05 1.08 -0.43 -3.06 117.51 119.94 3k1s h ILE 60 Ca -0.01 -0.84 -0.08 0.00 -0.39 0.00 0.00 64.86 63.54 3k1s h ILE 60 Cb 0.10 1.14 -0.02 0.00 -3.07 0.00 0.00 36.82 34.98 3k1s h ILE 60 CO 0.01 0.28 -0.12 -0.61 -0.69 0.00 0.00 178.15 177.01 3k1s h GLN 61 N 0.39 0.56 -0.19 2.37 5.75 -0.73 -1.65 115.11 121.60 3k1s h GLN 61 Ca 0.10 -0.17 0.05 0.00 -0.15 0.00 0.00 58.65 58.48 3k1s h GLN 61 Cb 0.36 -0.06 -0.07 0.00 1.07 0.00 0.00 27.48 28.79 3k1s h GLN 61 CO 0.01 0.68 -0.39 0.77 -2.65 0.00 0.00 178.83 177.24 3k1s h SER 62 N 0.52 -1.24 0.17 -0.69 0.02 -0.83 0.56 113.55 112.06 3k1s h SER 62 Ca 0.09 0.17 0.01 0.00 -0.84 0.00 0.00 61.79 61.23 3k1s h SER 62 Cb 0.52 0.52 -0.02 0.00 0.14 0.00 0.00 62.40 63.56 3k1s h SER 62 CO 0.03 -0.40 -0.21 -0.33 -1.14 0.00 0.00 176.83 174.79 3k1s h GLU 63 N -0.43 -0.41 -0.78 3.45 5.08 -1.46 -1.34 114.58 118.69 3k1s h GLU 63 Ca 0.10 0.03 0.17 0.00 -1.00 0.00 0.00 59.36 58.65 3k1s h GLU 63 Cb 0.60 0.09 -0.11 0.00 0.50 0.00 0.00 28.75 29.83 3k1s h GLU 63 CO -0.42 -0.27 0.24 0.00 -1.00 0.00 0.00 179.01 177.56 3k1s h ALA 64 N 0.33 1.07 0.00 3.43 0.00 -0.87 0.12 119.26 123.34 3k1s h ALA 64 Ca 0.01 0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 3k1s h ALA 64 Cb 0.41 0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.39 3k1s h ALA 64 CO -0.07 -0.31 -0.00 -0.09 0.00 0.00 0.00 179.25 178.77 3k1s h ARG 65 N 0.33 0.00 0.00 0.00 2.43 0.39 -3.46 114.38 114.08 3k1s h ARG 65 Ca 0.45 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.62 3k1s h ARG 65 Cb 0.77 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.32 3k1s h ARG 65 CO -0.50 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.38 3k1s n GLY 66 N -0.74 0.89 3.77 2.80 0.00 0.42 -5.08 105.19 107.26 3k1s n GLY 66 Ca -0.02 0.00 -0.38 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 -0.81 4.54 -0.10 1.61 2.02 -0.53 -5.00 118.70 120.43 3k1s s GLU 67 Ca 0.00 1.52 -0.22 0.00 0.02 0.00 0.00 54.97 56.29 3k1s s GLU 67 Cb 0.00 -2.92 -0.04 0.00 0.10 0.00 0.00 34.13 31.27 3k1s s GLU 67 CO 0.00 0.20 0.64 -1.59 0.02 0.00 0.00 175.26 174.53 3k1s s LYS 68 N -1.85 4.39 -0.15 1.61 -2.85 -1.26 -4.09 119.74 115.53 3k1s s LYS 68 Ca 0.49 0.74 0.01 0.00 -1.00 0.00 0.00 55.97 56.21 3k1s s LYS 68 Cb -0.24 -3.46 0.00 0.00 -2.06 0.00 0.00 37.83 32.07 3k1s s LYS 68 CO 0.30 0.05 -0.18 -0.08 0.10 0.00 0.00 175.35 175.54 3k1s s THR 69 N 0.90 2.40 -0.65 3.79 -1.32 -1.26 -5.06 115.64 114.44 3k1s s THR 69 Ca 0.34 -0.86 -0.27 0.00 -1.21 0.00 0.00 61.69 59.69 3k1s s THR 69 Cb -0.17 -2.00 0.01 0.00 -1.51 0.00 0.00 72.50 68.84 3k1s s THR 69 CO 0.15 0.53 1.50 -1.83 -2.21 0.00 0.00 174.62 172.76 3k1s s GLU 70 N 0.88 3.05 0.00 7.08 -1.05 -1.26 -4.98 118.70 122.43 3k1s s GLU 70 Ca -0.05 0.23 -0.30 0.00 -0.15 0.00 0.00 54.97 54.70 3k1s s GLU 70 Cb -0.15 -4.23 -0.05 0.00 -0.44 0.00 0.00 34.13 29.26 3k1s s GLU 70 CO -0.02 -2.26 1.39 0.42 0.95 0.00 0.00 175.26 175.73 3k1s s ILE 71 N 6.85 3.72 0.25 1.83 -1.09 -1.26 -5.01 121.20 126.49 3k1s s ILE 71 Ca 0.50 1.11 0.07 0.00 -2.23 0.00 0.00 60.65 60.10 3k1s s ILE 71 Cb -0.10 -3.72 -0.05 0.00 -1.58 0.00 0.00 42.46 37.01 3k1s s ILE 71 CO 0.20 0.00 -0.08 -0.94 -1.23 0.00 0.00 174.94 172.88 3k1s s SER 72 N 1.82 2.64 0.20 3.58 1.04 -1.26 -5.04 113.70 116.68 3k1s s SER 72 Ca 0.63 -1.13 -0.11 0.00 0.48 0.00 0.00 55.95 55.82 3k1s s SER 72 Cb -0.31 -0.15 0.22 0.00 0.10 0.00 0.00 66.02 65.88 3k1s s SER 72 CO 0.26 -0.29 1.75 0.58 0.98 0.00 0.00 173.24 176.52 3k1s h VAL 73 N 2.39 0.82 -0.69 5.02 2.07 -1.99 -2.05 116.25 121.82 3k1s h VAL 73 Ca -0.39 -0.14 0.09 0.00 0.82 0.00 0.00 66.70 67.08 3k1s h VAL 73 Cb 1.23 0.38 -0.07 0.00 -1.52 0.00 0.00 31.29 31.31 3k1s h VAL 73 CO 0.65 0.07 0.34 0.25 0.02 0.00 0.00 177.57 178.90 3k1s h LEU 74 N 0.41 0.43 -0.14 2.57 5.85 -1.98 0.16 115.31 122.62 3k1s h LEU 74 Ca 0.27 0.06 -0.01 0.00 0.84 0.00 0.00 57.88 59.04 3k1s h LEU 74 Cb 0.30 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.31 3k1s h LEU 74 CO -0.26 0.25 0.03 0.25 -0.34 0.00 0.00 178.44 178.38 3k1s h LEU 75 N 0.58 0.21 -0.62 2.25 5.85 -1.85 0.17 115.31 121.90 3k1s h LEU 75 Ca 0.34 -0.23 0.06 0.00 0.84 0.00 0.00 57.88 58.89 3k1s h LEU 75 Cb 0.35 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.27 3k1s h LEU 75 CO -0.26 0.38 0.33 0.40 -0.34 0.00 0.00 178.44 178.94 3k1s h ILE 76 N 0.02 0.94 -0.83 4.05 2.04 -0.92 -0.99 117.51 121.83 3k1s h ILE 76 Ca 0.04 -0.21 -0.02 0.00 1.00 0.00 0.00 64.86 65.68 3k1s h ILE 76 Cb 0.25 0.28 -0.04 0.00 -0.74 0.00 0.00 36.82 36.57 3k1s h ILE 76 CO 0.00 0.11 0.45 -0.74 0.00 0.00 0.00 178.15 177.98 3k1s h HIS 77 N 0.61 1.14 -0.52 1.37 2.76 -0.41 -1.72 115.15 118.38 3k1s h HIS 77 Ca 0.28 -0.03 -0.01 0.00 -2.20 0.00 0.00 60.37 58.41 3k1s h HIS 77 Cb 0.20 -0.36 -0.02 0.00 1.55 0.00 0.00 27.41 28.77 3k1s h HIS 77 CO -0.09 0.79 0.28 0.00 -1.30 0.00 0.00 177.93 177.61 3k1s h ALA 78 N 1.24 0.67 -0.18 5.26 0.00 0.06 -1.71 119.26 124.61 3k1s h ALA 78 Ca 0.29 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 55.07 3k1s h ALA 78 Cb 0.03 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.60 3k1s h ALA 78 CO -0.05 0.21 -0.04 1.96 0.00 0.00 0.00 179.25 181.33 3k1s h GLN 79 N 0.70 0.26 -0.59 0.00 4.20 -0.91 -2.29 115.11 116.49 3k1s h GLN 79 Ca 0.18 -0.04 -0.10 0.00 0.06 0.00 0.00 58.65 58.75 3k1s h GLN 79 Cb 0.07 -0.04 -0.02 0.00 0.30 0.00 0.00 27.48 27.78 3k1s h GLN 79 CO -0.03 0.32 -0.04 -0.44 -0.67 0.00 0.00 178.83 177.98 3k1s h ASP 80 N 0.26 1.05 0.15 1.46 3.32 -0.80 -3.22 116.42 118.64 3k1s h ASP 80 Ca 0.06 -0.32 0.01 0.00 0.02 0.00 0.00 57.03 56.80 3k1s h ASP 80 Cb 0.24 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.48 3k1s h ASP 80 CO 0.01 1.12 -0.19 0.45 -1.72 0.00 0.00 179.24 178.91 3k1s h HIS 81 N 0.96 -0.51 0.00 4.55 3.86 -0.77 0.31 115.15 123.56 3k1s h HIS 81 Ca 0.16 0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.38 3k1s h HIS 81 Cb 0.60 0.20 0.00 0.00 1.06 0.00 0.00 27.41 29.28 3k1s h HIS 81 CO 0.04 -0.29 0.00 -0.11 0.86 0.00 0.00 177.93 178.44 3k1s n LEU 82 N -5.32 0.00 0.00 2.43 7.94 -1.01 -0.82 117.00 120.23 3k1s n LEU 82 Ca -0.07 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.83 3k1s n LEU 82 Cb 0.23 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.18 3k1s n LEU 82 CO 0.29 0.00 0.00 0.59 -1.11 0.00 0.00 177.39 177.16 3k1s n ASN 84 N -0.01 0.00 -0.16 1.96 3.02 0.10 -1.04 115.26 119.13 3k1s n ASN 84 Ca 0.00 0.00 -0.08 0.00 -0.03 0.00 0.00 54.58 54.47 3k1s n ASN 84 Cb 0.00 0.00 0.01 0.00 -0.61 0.00 0.00 39.78 39.18 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 0.59 -0.88 5.41 0.00 -1.19 0.10 119.26 123.30 3k1s h ALA 85 Ca 0.00 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 54.82 3k1s h ALA 85 Cb 0.00 -0.18 -0.05 0.00 0.00 0.00 0.00 17.79 17.56 3k1s h ALA 85 CO 0.00 0.14 0.58 0.82 0.00 0.00 0.00 179.25 180.79 3k1s h ILE 86 N 0.60 1.20 -0.10 0.00 2.04 -1.34 -0.39 117.51 119.53 3k1s h ILE 86 Ca 0.16 -0.40 -0.02 0.00 1.00 0.00 0.00 64.86 65.60 3k1s h ILE 86 Cb 0.10 -0.06 -0.00 0.00 -0.74 0.00 0.00 36.82 36.11 3k1s h ILE 86 CO -0.02 0.21 -0.03 0.74 0.00 0.00 0.00 178.15 179.05 3k1s h THR 87 N 1.16 1.30 -0.48 -0.27 2.02 -1.74 -1.26 112.91 113.63 3k1s h THR 87 Ca 0.33 -0.97 0.05 0.00 0.77 0.00 0.00 66.41 66.59 3k1s h THR 87 Cb -0.10 1.75 -0.05 0.00 -1.74 0.00 0.00 68.15 68.01 3k1s h THR 87 CO -0.08 0.28 0.21 0.58 0.37 0.00 0.00 175.52 176.87 3k1s h VAL 88 N -0.14 0.90 -0.84 3.16 2.07 -0.65 -2.19 116.25 118.57 3k1s h VAL 88 Ca 0.02 -0.14 -0.03 0.00 0.82 0.00 0.00 66.70 67.38 3k1s h VAL 88 Cb 0.45 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 30.63 3k1s h VAL 88 CO 0.01 0.07 0.43 0.50 0.02 0.00 0.00 177.57 178.60 3k1s h LYS 89 N 0.41 1.19 -0.45 1.57 3.64 -0.96 0.12 116.57 122.09 3k1s h LYS 89 Ca 0.22 -0.16 -0.13 0.00 -1.27 0.00 0.00 60.65 59.31 3k1s h LYS 89 Cb 0.18 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 31.77 3k1s h LYS 89 CO -0.19 0.90 -0.23 1.49 -2.27 0.00 0.00 179.45 179.14 3k1s h GLU 90 N 1.19 0.92 0.00 1.90 4.81 -0.87 -2.39 114.58 120.14 3k1s h GLU 90 Ca 0.29 -0.40 -0.23 0.00 -0.13 0.00 0.00 59.36 58.89 3k1s h GLU 90 Cb 0.08 -0.03 -0.04 0.00 0.63 0.00 0.00 28.75 29.39 3k1s h GLU 90 CO -0.04 1.05 -1.24 -0.07 -0.73 0.00 0.00 179.01 177.98 3k1s h LEU 91 N 0.79 0.00 -0.67 1.64 3.38 -1.26 -3.23 115.31 115.97 3k1s h LEU 91 Ca 0.10 0.00 0.05 0.00 0.09 0.00 0.00 57.88 58.12 3k1s h LEU 91 Cb 0.80 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.50 3k1s h LEU 91 CO 0.07 0.98 0.39 0.00 0.09 0.00 0.00 178.44 179.96 3k1s h ALA 92 N 1.02 0.89 -0.66 1.53 0.00 -0.74 -0.31 119.26 120.98 3k1s h ALA 92 Ca -0.11 0.00 0.10 0.00 0.00 0.00 0.00 54.91 54.91 3k1s h ALA 92 Cb 1.84 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 19.44 3k1s h ALA 92 CO 0.11 0.09 0.44 0.00 0.00 0.00 0.00 179.25 179.89 3k1s h ALA 93 N 1.33 1.95 0.04 0.00 0.00 -1.45 0.13 119.26 121.27 3k1s h ALA 93 Ca 0.29 -0.01 -0.23 0.00 0.00 0.00 0.00 54.91 54.96 3k1s h ALA 93 Cb 0.13 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 3k1s h ALA 93 CO -0.16 -0.09 -1.02 0.93 0.00 0.00 0.00 179.25 178.91 3k1s h GLU 94 N 0.50 0.30 -0.25 0.00 4.39 -1.35 -1.08 114.58 117.09 3k1s h GLU 94 Ca 0.31 -0.38 -0.02 0.00 0.34 0.00 0.00 59.36 59.61 3k1s h GLU 94 Cb 0.53 0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 29.29 3k1s h GLU 94 CO -0.10 1.10 0.09 0.74 -1.16 0.00 0.00 179.01 179.68 3k1s h PHE 95 N 0.15 0.38 -0.35 4.33 0.04 -0.10 -1.58 116.94 119.81 3k1s h PHE 95 Ca -0.09 -0.03 0.05 0.00 2.80 0.00 0.00 57.97 60.70 3k1s h PHE 95 Cb 1.68 -0.11 -0.04 0.00 2.20 0.00 0.00 35.95 39.68 3k1s h PHE 95 CO 0.05 0.42 0.08 0.82 -0.60 0.00 0.00 178.31 179.08 3k1s h ILE 96 N 0.24 0.85 -0.90 -0.55 2.04 -0.76 -0.91 117.51 117.52 3k1s h ILE 96 Ca 0.08 -0.07 -0.00 0.00 1.00 0.00 0.00 64.86 65.87 3k1s h ILE 96 Cb 0.20 0.62 -0.04 0.00 -0.74 0.00 0.00 36.82 36.86 3k1s h ILE 96 CO -0.00 0.04 0.55 -0.78 0.00 0.00 0.00 178.15 177.95 3k1s h ASP 97 N 0.21 1.07 -0.49 1.72 3.58 -1.12 -1.58 116.42 119.81 3k1s h ASP 97 Ca 0.16 -0.06 -0.08 0.00 0.42 0.00 0.00 57.03 57.48 3k1s h ASP 97 Cb 0.17 -0.27 -0.02 0.00 1.72 0.00 0.00 39.33 40.93 3k1s h ASP 97 CO -0.20 0.81 -0.00 0.25 -2.88 0.00 0.00 179.24 177.22 3k1s h LEU 98 N 1.23 0.85 -0.94 2.28 5.85 -0.81 -1.85 115.31 121.93 3k1s h LEU 98 Ca 0.32 -0.31 -0.04 0.00 0.84 0.00 0.00 57.88 58.70 3k1s h LEU 98 Cb -0.07 -0.23 -0.03 0.00 0.37 0.00 0.00 40.66 40.70 3k1s h LEU 98 CO -0.06 0.95 0.32 1.88 -0.34 0.00 0.00 178.44 181.18 3k1s h TYR 99 N 0.73 1.09 -0.54 1.25 0.05 -0.69 -1.42 116.97 117.44 3k1s h TYR 99 Ca 0.14 -0.07 -0.00 0.00 0.05 0.00 0.00 58.73 58.85 3k1s h TYR 99 Cb 0.51 -0.33 -0.03 0.00 1.01 0.00 0.00 36.73 37.89 3k1s h TYR 99 CO 0.04 0.82 0.33 0.87 -1.05 0.00 0.00 178.16 179.17 3k1s h LYS 100 N 1.06 0.73 -0.93 4.88 1.57 -1.16 -1.46 116.57 121.27 3k1s h LYS 100 Ca 0.25 -0.06 0.07 0.00 -1.87 0.00 0.00 60.65 59.04 3k1s h LYS 100 Cb 0.17 -0.16 -0.07 0.00 0.08 0.00 0.00 32.23 32.26 3k1s h LYS 100 CO -0.03 0.52 0.59 -0.22 -0.57 0.00 0.00 179.45 179.74 3k1s h LYS 101 N 0.73 1.03 -0.02 3.15 3.64 -0.88 -2.57 116.57 121.65 3k1s h LYS 101 Ca 0.20 -0.06 -0.16 0.00 -1.27 0.00 0.00 60.65 59.35 3k1s h LYS 101 Cb -0.03 -0.23 -0.02 0.00 -0.41 0.00 0.00 32.23 31.54 3k1s h LYS 101 CO -0.04 0.68 -0.71 -0.07 -2.27 0.00 0.00 179.45 177.04 3k1s h LEU 102 N 1.06 0.15 -1.13 5.20 3.38 -0.67 -2.64 115.31 120.66 3k1s h LEU 102 Ca 0.41 -0.10 -0.09 0.00 0.09 0.00 0.00 57.88 58.18 3k1s h LEU 102 Cb 0.19 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 3k1s h LEU 102 CO -0.18 0.81 -0.40 -0.33 0.09 0.00 0.00 178.44 178.43 3k1s h GLU 103 N 0.08 0.05 0.00 1.13 5.08 -1.13 -2.90 114.58 116.90 3k1s h GLU 103 Ca -0.02 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.31 3k1s h GLU 103 Cb 1.26 -0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.51 3k1s h GLU 103 CO 0.10 0.45 -0.06 0.00 -1.00 0.00 0.00 179.01 178.51 3k1s h ALA 104 N 1.55 1.85 -3.78 3.43 0.00 -1.08 -3.41 119.26 117.81 3k1s h ALA 104 Ca 0.00 -0.05 -0.69 0.00 0.00 0.00 0.00 54.91 54.18 3k1s h ALA 104 Cb 0.74 -0.01 -0.21 0.00 0.00 0.00 0.00 17.79 18.31 3k1s h ALA 104 CO 0.05 0.07 -0.72 0.15 0.00 0.00 0.00 179.25 178.80 3k1s s LYS 105 N -4.88 2.70 0.00 0.00 1.02 -1.09 -5.13 119.74 112.36 3k1s s LYS 105 Ca -0.05 -0.61 0.00 0.00 0.02 0.00 0.00 55.97 55.34 3k1s s LYS 105 Cb 0.16 -2.52 0.00 0.00 -0.52 0.00 0.00 37.83 34.95 3k1s s LYS 105 CO 0.66 0.63 0.00 0.41 -0.92 0.00 0.00 175.35 176.13