#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 0.17 -0.27 4.28 1.35 -2.06 0.15 112.91 116.53 3k1s h THR 4 Ca 0.00 -0.19 -0.11 0.00 -0.55 0.00 0.00 66.41 65.57 3k1s h THR 4 Cb 0.00 1.15 -0.00 0.00 -1.73 0.00 0.00 68.15 67.57 3k1s h THR 4 CO 0.00 0.02 -0.25 0.00 -0.25 0.00 0.00 175.52 175.04 3k1s h ALA 5 N 1.98 0.39 0.00 6.62 0.00 -2.02 -3.16 119.26 123.06 3k1s h ALA 5 Ca -0.00 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.50 3k1s h ALA 5 Cb 0.15 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 3k1s h ALA 5 CO 0.00 0.37 -0.11 0.93 0.00 0.00 0.00 179.25 180.44 3k1s h GLU 6 N 0.37 0.00 -0.00 0.00 5.08 -1.16 -2.43 114.58 116.43 3k1s h GLU 6 Ca 0.04 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 3k1s h GLU 6 Cb 0.81 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.06 3k1s h GLU 6 CO 0.06 0.11 -0.32 0.00 -1.00 0.00 0.00 179.01 177.87 3k1s n GLN 7 N -3.84 0.19 -0.06 2.33 10.64 -0.92 -4.24 117.38 121.48 3k1s n GLN 7 Ca -0.02 -0.09 -0.08 0.00 -1.83 0.00 0.00 57.00 54.98 3k1s n GLN 7 Cb 0.21 -1.50 -0.01 0.00 -0.86 0.00 0.00 30.24 28.08 3k1s n GLN 7 CO 0.00 0.00 0.00 0.82 -1.83 0.00 0.00 177.06 176.05 3k1s h ILE 8 N 0.22 0.87 -0.70 -0.39 2.04 -1.40 -2.06 117.51 116.09 3k1s h ILE 8 Ca 0.00 -0.05 0.09 0.00 1.00 0.00 0.00 64.86 65.90 3k1s h ILE 8 Cb 0.48 0.73 -0.07 0.00 -0.74 0.00 0.00 36.82 37.22 3k1s h ILE 8 CO 0.00 0.02 0.35 -0.65 0.00 0.00 0.00 178.15 177.87 3k1s h PRO 9 N 0.13 0.58 -0.59 2.37 0.11 -1.78 -0.29 132.00 132.53 3k1s h PRO 9 Ca 0.12 -0.04 -0.05 0.00 0.11 0.00 0.00 66.00 66.15 3k1s h PRO 9 Cb 0.12 -0.13 -0.02 0.00 0.11 0.00 0.00 31.00 31.08 3k1s h PRO 9 CO -0.16 0.39 0.19 0.74 -0.21 0.00 0.00 178.00 178.94 3k1s h PHE 10 N 0.60 0.94 -0.44 0.65 0.04 -1.68 -1.04 116.94 116.01 3k1s h PHE 10 Ca 0.34 -0.09 -0.14 0.00 2.80 0.00 0.00 57.97 60.88 3k1s h PHE 10 Cb 0.35 -0.27 -0.01 0.00 2.20 0.00 0.00 35.95 38.22 3k1s h PHE 10 CO -0.11 0.78 -0.27 1.96 -0.60 0.00 0.00 178.31 180.08 3k1s h GLN 11 N 0.83 0.95 0.15 1.51 4.20 -1.06 -1.89 115.11 119.80 3k1s h GLN 11 Ca 0.19 -0.43 0.00 0.00 0.06 0.00 0.00 58.65 58.47 3k1s h GLN 11 Cb 0.28 -0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 3k1s h GLN 11 CO -0.01 1.10 -0.15 -0.07 -0.67 0.00 0.00 178.83 179.03 3k1s h LEU 12 N 0.81 -0.40 -0.50 1.46 3.38 -0.82 -1.69 115.31 117.55 3k1s h LEU 12 Ca 0.09 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.10 3k1s h LEU 12 Cb 0.84 0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.71 3k1s h LEU 12 CO 0.07 -0.23 0.31 0.40 0.09 0.00 0.00 178.44 179.09 3k1s h ILE 13 N -0.33 1.14 0.73 1.22 2.04 -1.14 -0.14 117.51 121.03 3k1s h ILE 13 Ca 0.00 -0.30 -0.04 0.00 1.00 0.00 0.00 64.86 65.53 3k1s h ILE 13 Cb 0.32 0.45 0.01 0.00 -0.74 0.00 0.00 36.82 36.85 3k1s h ILE 13 CO -0.04 0.14 -0.35 0.25 0.00 0.00 0.00 178.15 178.15 3k1s h LEU 14 N 0.67 -0.83 -0.38 1.44 5.85 -1.28 -1.14 115.31 119.65 3k1s h LEU 14 Ca 0.18 0.02 -0.01 0.00 0.84 0.00 0.00 57.88 58.91 3k1s h LEU 14 Cb -0.04 0.21 -0.02 0.00 0.37 0.00 0.00 40.66 41.19 3k1s h LEU 14 CO -0.04 -0.56 0.21 0.78 -0.34 0.00 0.00 178.44 178.49 3k1s h ASN 15 N -1.03 0.47 -0.43 1.25 2.35 -1.27 -2.43 115.58 114.49 3k1s h ASN 15 Ca -0.10 -0.08 -0.01 0.00 -0.55 0.00 0.00 56.30 55.56 3k1s h ASN 15 Cb 0.76 -0.12 -0.02 0.00 0.05 0.00 0.00 38.32 38.99 3k1s h ASN 15 CO 0.16 0.41 0.23 0.28 -1.65 0.00 0.00 177.43 176.87 3k1s h SER 16 N 0.49 0.53 -0.83 5.81 0.02 -1.07 -0.88 113.55 117.62 3k1s h SER 16 Ca 0.13 -0.09 0.07 0.00 -0.84 0.00 0.00 61.79 61.06 3k1s h SER 16 Cb 0.04 -0.14 -0.06 0.00 0.14 0.00 0.00 62.40 62.38 3k1s h SER 16 CO -0.02 0.47 0.50 1.23 -1.14 0.00 0.00 176.83 177.87 3k1s h GLY 17 N 0.56 1.26 1.32 -3.77 0.00 -1.07 0.32 103.07 101.69 3k1s h GLY 17 Ca 0.15 -0.36 -0.14 0.00 0.00 0.00 0.00 47.33 46.98 3k1s h GLY 17 CO -0.02 0.22 -0.37 3.43 0.00 0.00 0.00 176.54 179.80 3k1s h ASN 18 N 0.90 0.79 -0.37 0.19 2.35 -1.23 -1.63 115.58 116.59 3k1s h ASN 18 Ca 0.37 -0.35 -0.00 0.00 -0.55 0.00 0.00 56.30 55.77 3k1s h ASN 18 Cb 0.22 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.35 3k1s h ASN 18 CO -0.19 1.08 0.22 0.00 -1.65 0.00 0.00 177.43 176.88 3k1s h ALA 19 N 0.96 0.48 -0.51 -0.83 0.00 -0.11 0.40 119.26 119.65 3k1s h ALA 19 Ca 0.06 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.91 3k1s h ALA 19 Cb 0.91 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.52 3k1s h ALA 19 CO 0.08 -0.02 0.33 -0.09 0.00 0.00 0.00 179.25 179.56 3k1s h ARG 20 N 0.48 0.65 -0.18 0.00 2.43 -0.94 -1.79 114.38 115.03 3k1s h ARG 20 Ca 0.13 -0.04 -0.00 0.00 -0.81 0.00 0.00 59.98 59.26 3k1s h ARG 20 Cb 0.02 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.42 3k1s h ARG 20 CO -0.02 0.43 0.11 0.77 -1.51 0.00 0.00 179.97 179.75 3k1s h SER 21 N 0.67 0.22 -0.66 -3.80 0.02 -0.70 -2.69 113.55 106.62 3k1s h SER 21 Ca 0.19 -0.05 0.12 0.00 -0.84 0.00 0.00 61.79 61.21 3k1s h SER 21 Cb -0.06 -0.06 -0.08 0.00 0.14 0.00 0.00 62.40 62.34 3k1s h SER 21 CO -0.05 0.20 0.22 -0.26 -1.14 0.00 0.00 176.83 175.80 3k1s h PHE 22 N 0.22 0.37 0.00 3.45 0.04 0.00 0.30 116.94 121.32 3k1s h PHE 22 Ca 0.07 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.87 3k1s h PHE 22 Cb 0.02 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.11 3k1s h PHE 22 CO -0.05 0.04 0.00 0.00 -0.60 0.00 0.00 178.31 177.70 3k1s n ALA 23 N -2.53 1.70 0.00 2.45 0.00 -0.69 -0.71 120.51 120.73 3k1s n ALA 23 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.55 3k1s n ALA 23 Cb 0.34 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.79 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 -0.24 0.00 1.02 0.11 -1.60 120.64 120.42 3k1s n GLU 25 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3k1s n GLU 25 Cb 0.13 0.00 0.12 0.00 -0.02 0.00 0.00 31.44 31.67 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 0.94 -0.45 0.62 0.00 -1.14 -1.70 119.26 117.54 3k1s h ALA 26 Ca 0.00 0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.83 3k1s h ALA 26 Cb 0.00 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.69 3k1s h ALA 26 CO 0.00 -0.00 -0.18 -0.07 0.00 0.00 0.00 179.25 178.99 3k1s h LEU 27 N 0.64 0.88 -1.30 0.00 3.38 -1.58 -2.45 115.31 114.87 3k1s h LEU 27 Ca 0.33 -0.31 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 3k1s h LEU 27 Cb 0.29 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 3k1s h LEU 27 CO -0.23 1.05 -0.01 -0.61 0.09 0.00 0.00 178.44 178.73 3k1s h GLN 28 N 0.76 0.45 -0.04 1.13 5.75 -1.71 -0.12 115.11 121.34 3k1s h GLN 28 Ca 0.11 -0.09 -0.01 0.00 -0.15 0.00 0.00 58.65 58.51 3k1s h GLN 28 Cb 0.72 -0.07 -0.00 0.00 1.07 0.00 0.00 27.48 29.20 3k1s h GLN 28 CO 0.06 0.49 -0.03 0.74 -2.65 0.00 0.00 178.83 177.44 3k1s h PHE 29 N 0.44 0.10 -0.20 3.99 0.04 -1.10 -2.93 116.94 117.27 3k1s h PHE 29 Ca 0.10 -0.03 -0.03 0.00 2.80 0.00 0.00 57.97 60.81 3k1s h PHE 29 Cb 0.31 -0.02 -0.01 0.00 2.20 0.00 0.00 35.95 38.42 3k1s h PHE 29 CO 0.01 0.52 -0.00 0.00 -0.60 0.00 0.00 178.31 178.24 3k1s h ALA 30 N 0.56 1.64 0.00 2.45 0.00 -1.33 0.75 119.26 123.32 3k1s h ALA 30 Ca 0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.79 3k1s h ALA 30 Cb 0.51 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 3k1s h ALA 30 CO 0.01 0.27 -0.03 -0.22 0.00 0.00 0.00 179.25 179.28 3k1s h LYS 31 N 0.28 0.00 -0.00 0.00 3.64 -0.96 -1.68 116.57 117.85 3k1s h LYS 31 Ca 0.07 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.45 3k1s h LYS 31 Cb 0.20 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.02 3k1s h LYS 31 CO 0.00 0.03 -0.87 1.04 -2.27 0.00 0.00 179.45 177.39 3k1s n GLN 32 N -3.37 0.40 -0.42 1.90 6.02 0.09 -4.96 117.38 117.02 3k1s n GLN 32 Ca -0.02 -0.21 0.00 0.00 -0.01 0.00 0.00 57.00 56.76 3k1s n GLN 32 Cb 0.14 -1.47 0.00 0.00 1.02 0.00 0.00 30.24 29.93 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 1.47 0.77 3.82 1.08 0.00 -0.63 -5.10 105.19 106.60 3k1s n GLY 33 Ca 0.05 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.58 4.02 0.00 1.61 1.02 -0.21 -4.96 119.74 120.65 3k1s s LYS 34 Ca 0.00 0.52 0.00 0.00 0.02 0.00 0.00 55.97 56.51 3k1s s LYS 34 Cb 0.00 -3.23 0.00 0.00 -0.52 0.00 0.00 37.83 34.08 3k1s s LYS 34 CO 0.00 0.66 0.00 0.00 -0.92 0.00 0.00 175.35 175.09 3k1s n ALA 36 N 1.83 0.00 -0.14 5.17 0.00 -1.26 -2.05 120.51 124.06 3k1s n ALA 36 Ca -0.13 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.22 3k1s n ALA 36 Cb 0.52 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.96 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 -0.18 0.00 3.07 -1.97 -2.14 114.58 114.02 3k1s h GLU 37 Ca 0.00 -0.15 0.05 0.00 -0.50 0.00 0.00 59.36 58.76 3k1s h GLU 37 Cb 0.00 -0.09 -0.05 0.00 -0.84 0.00 0.00 28.75 27.77 3k1s h GLU 37 CO 0.00 0.66 -0.12 0.00 -1.40 0.00 0.00 179.01 178.15 3k1s h ALA 38 N 0.96 0.01 -0.16 3.43 0.00 -1.66 0.25 119.26 122.09 3k1s h ALA 38 Ca 0.13 0.07 0.03 0.00 0.00 0.00 0.00 54.91 55.14 3k1s h ALA 38 Cb 0.29 0.28 -0.03 0.00 0.00 0.00 0.00 17.79 18.33 3k1s h ALA 38 CO -0.00 -0.56 -0.01 -0.44 0.00 0.00 0.00 179.25 178.24 3k1s h ASP 39 N -0.13 -0.09 -0.67 0.00 3.32 -1.84 -2.27 116.42 114.75 3k1s h ASP 39 Ca 0.11 0.04 0.12 0.00 0.02 0.00 0.00 57.03 57.32 3k1s h ASP 39 Cb 0.28 0.07 -0.09 0.00 0.22 0.00 0.00 39.33 39.82 3k1s h ASP 39 CO -0.26 -0.02 0.21 -0.08 -1.72 0.00 0.00 179.24 177.37 3k1s h GLU 40 N 0.04 0.34 -1.42 3.56 4.81 -0.92 -1.44 114.58 119.54 3k1s h GLU 40 Ca 0.08 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 3k1s h GLU 40 Cb 0.10 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.41 3k1s h GLU 40 CO -0.14 0.22 0.00 0.00 -0.73 0.00 0.00 179.01 178.36 3k1s n ALA 41 N -2.56 1.37 0.00 2.92 0.00 0.04 -1.76 120.51 120.52 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 0.36 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.81 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 0.85 0.00 -0.29 0.00 0.31 -0.54 -1.11 118.33 117.55 3k1s n VAL 43 Ca 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 64.34 64.40 3k1s n VAL 43 Cb 0.00 0.00 0.29 0.00 -0.91 0.00 0.00 33.84 33.22 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 0.88 -0.64 5.55 1.57 -1.62 0.13 116.57 122.44 3k1s h LYS 44 Ca 0.00 -0.05 -0.07 0.00 -1.87 0.00 0.00 60.65 58.66 3k1s h LYS 44 Cb 0.00 -0.20 -0.03 0.00 0.08 0.00 0.00 32.23 32.09 3k1s h LYS 44 CO 0.00 0.58 0.13 0.00 -0.57 0.00 0.00 179.45 179.60 3k1s h ALA 45 N 1.55 0.84 -0.60 3.86 0.00 -1.39 -0.49 119.26 123.03 3k1s h ALA 45 Ca 0.41 -0.25 -0.07 0.00 0.00 0.00 0.00 54.91 55.00 3k1s h ALA 45 Cb 0.37 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 3k1s h ALA 45 CO -0.17 0.58 0.09 -0.22 0.00 0.00 0.00 179.25 179.53 3k1s h LYS 46 N 0.96 0.98 -0.35 0.00 3.64 -1.44 -1.78 116.57 118.57 3k1s h LYS 46 Ca 0.20 -0.25 -0.03 0.00 -1.27 0.00 0.00 60.65 59.30 3k1s h LYS 46 Cb 0.39 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 32.08 3k1s h LYS 46 CO 0.01 0.91 0.10 0.93 -2.27 0.00 0.00 179.45 179.12 3k1s h GLU 47 N 0.92 0.56 -0.49 1.90 4.39 -0.46 -1.16 114.58 120.25 3k1s h GLU 47 Ca 0.19 -0.13 -0.04 0.00 0.34 0.00 0.00 59.36 59.72 3k1s h GLU 47 Cb 0.41 -0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.97 3k1s h GLU 47 CO 0.01 0.60 0.17 0.00 -1.16 0.00 0.00 179.01 178.62 3k1s h ALA 48 N 0.94 0.64 -0.94 3.43 0.00 -0.94 -1.37 119.26 121.02 3k1s h ALA 48 Ca 0.11 -0.17 0.02 0.00 0.00 0.00 0.00 54.91 54.87 3k1s h ALA 48 Cb 0.28 -0.19 -0.05 0.00 0.00 0.00 0.00 17.79 17.83 3k1s h ALA 48 CO -0.00 0.28 0.62 0.82 0.00 0.00 0.00 179.25 180.97 3k1s h ILE 49 N 0.65 1.21 -0.39 0.00 2.04 -1.23 -2.47 117.51 117.32 3k1s h ILE 49 Ca 0.16 -0.42 -0.08 0.00 1.00 0.00 0.00 64.86 65.51 3k1s h ILE 49 Cb 0.25 -0.14 -0.02 0.00 -0.74 0.00 0.00 36.82 36.17 3k1s h ILE 49 CO -0.01 0.23 -0.10 0.78 0.00 0.00 0.00 178.15 179.04 3k1s h ASN 50 N 1.23 0.67 -0.08 1.72 2.35 -0.61 -0.05 115.58 120.81 3k1s h ASN 50 Ca 0.36 -0.19 -0.03 0.00 -0.55 0.00 0.00 56.30 55.89 3k1s h ASN 50 Cb -0.08 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.10 3k1s h ASN 50 CO -0.09 0.80 -0.03 -0.33 -1.65 0.00 0.00 177.43 176.13 3k1s h GLU 51 N 0.62 0.28 0.05 0.81 4.39 -0.85 -3.33 114.58 116.55 3k1s h GLU 51 Ca 0.11 -0.05 -0.22 0.00 0.34 0.00 0.00 59.36 59.54 3k1s h GLU 51 Cb 0.54 -0.05 -0.02 0.00 -0.10 0.00 0.00 28.75 29.13 3k1s h GLU 51 CO 0.03 0.33 -1.20 0.00 -1.16 0.00 0.00 179.01 177.02 3k1s h ALA 52 N 1.70 0.22 -0.46 3.43 0.00 -0.97 -3.42 119.26 119.75 3k1s h ALA 52 Ca 0.06 -1.09 0.09 0.00 0.00 0.00 0.00 54.91 53.97 3k1s h ALA 52 Cb 0.24 0.55 -0.10 0.00 0.00 0.00 0.00 17.79 18.48 3k1s h ALA 52 CO 0.01 0.70 -0.30 1.25 0.00 0.00 0.00 179.25 180.90 3k1s h HIS 53 N -0.69 -0.82 -0.73 0.00 6.17 -1.13 -1.47 115.15 116.48 3k1s h HIS 53 Ca -0.29 0.06 0.20 0.00 0.71 0.00 0.00 60.37 61.04 3k1s h HIS 53 Cb 1.47 0.43 -0.04 0.00 2.52 0.00 0.00 27.41 31.79 3k1s h HIS 53 CO 0.13 -0.36 0.52 1.12 0.71 0.00 0.00 177.93 180.04 3k1s h HIS 54 N -0.20 0.13 -0.47 5.26 2.07 -1.81 0.12 115.15 120.25 3k1s h HIS 54 Ca 0.20 0.00 0.04 0.00 -2.85 0.00 0.00 60.37 57.76 3k1s h HIS 54 Cb 0.52 -0.04 -0.04 0.00 2.57 0.00 0.00 27.41 30.42 3k1s h HIS 54 CO -0.55 0.04 0.24 0.74 -3.07 0.00 0.00 177.93 175.33 3k1s h PHE 55 N 0.10 0.44 -0.41 6.12 0.04 -1.54 0.31 116.94 122.00 3k1s h PHE 55 Ca 0.35 0.02 -0.09 0.00 2.80 0.00 0.00 57.97 61.05 3k1s h PHE 55 Cb 1.25 -0.13 -0.01 0.00 2.20 0.00 0.00 35.95 39.26 3k1s h PHE 55 CO -0.00 0.22 -0.11 0.37 -0.60 0.00 0.00 178.31 178.19 3k1s h GLN 56 N 0.47 0.81 -0.41 1.51 4.15 -1.09 -1.98 115.11 118.56 3k1s h GLN 56 Ca 0.20 -0.31 0.07 0.00 0.77 0.00 0.00 58.65 59.38 3k1s h GLN 56 Cb 0.11 -0.04 -0.06 0.00 0.21 0.00 0.00 27.48 27.70 3k1s h GLN 56 CO -0.14 0.93 0.06 1.15 -1.93 0.00 0.00 178.83 178.90 3k1s h THR 57 N 0.62 0.76 -0.51 2.39 2.02 -1.04 -1.46 112.91 115.69 3k1s h THR 57 Ca 0.10 -0.06 -0.11 0.00 0.77 0.00 0.00 66.41 67.11 3k1s h THR 57 Cb 0.64 0.56 -0.02 0.00 -1.74 0.00 0.00 68.15 67.60 3k1s h THR 57 CO 0.04 0.03 -0.11 -0.33 0.37 0.00 0.00 175.52 175.52 3k1s h GLU 58 N 0.18 0.96 -0.60 6.66 5.08 -0.88 -0.69 114.58 125.29 3k1s h GLU 58 Ca 0.20 -0.35 0.04 0.00 -1.00 0.00 0.00 59.36 58.25 3k1s h GLU 58 Cb 0.26 -0.06 -0.04 0.00 0.50 0.00 0.00 28.75 29.40 3k1s h GLU 58 CO -0.28 1.01 0.35 1.25 -1.00 0.00 0.00 179.01 180.34 3k1s h LEU 59 N 0.85 0.55 -0.67 1.33 5.85 -0.98 0.25 115.31 122.50 3k1s h LEU 59 Ca 0.13 0.01 -0.13 0.00 0.84 0.00 0.00 57.88 58.74 3k1s h LEU 59 Cb 0.66 -0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.58 3k1s h LEU 59 CO 0.05 0.38 -0.32 0.40 -0.34 0.00 0.00 178.44 178.60 3k1s h ILE 60 N 0.68 1.28 -0.38 4.05 2.04 -0.89 -2.82 117.51 121.46 3k1s h ILE 60 Ca 0.25 -1.45 -0.05 0.00 1.00 0.00 0.00 64.86 64.61 3k1s h ILE 60 Cb 0.07 1.38 -0.01 0.00 -0.74 0.00 0.00 36.82 37.52 3k1s h ILE 60 CO -0.13 0.47 0.06 1.56 0.00 0.00 0.00 178.15 180.11 3k1s h GLN 61 N 0.58 0.64 -0.93 2.37 4.20 -0.67 -1.03 115.11 120.26 3k1s h GLN 61 Ca 0.07 -0.17 0.08 0.00 0.06 0.00 0.00 58.65 58.69 3k1s h GLN 61 Cb 0.83 -0.07 -0.07 0.00 0.30 0.00 0.00 27.48 28.46 3k1s h GLN 61 CO 0.07 0.70 0.58 0.77 -0.67 0.00 0.00 178.83 180.28 3k1s h SER 62 N 0.48 0.89 -0.17 1.46 0.02 -0.91 -0.69 113.55 114.63 3k1s h SER 62 Ca 0.12 0.03 -0.01 0.00 -0.84 0.00 0.00 61.79 61.08 3k1s h SER 62 Cb 0.37 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 62.75 3k1s h SER 62 CO 0.01 0.53 0.06 -0.08 -1.14 0.00 0.00 176.83 176.21 3k1s h GLU 63 N 1.00 0.25 -0.78 3.45 4.81 -1.26 -2.92 114.58 119.13 3k1s h GLU 63 Ca 0.43 -0.05 0.18 0.00 -0.13 0.00 0.00 59.36 59.79 3k1s h GLU 63 Cb 0.29 -0.04 -0.12 0.00 0.63 0.00 0.00 28.75 29.51 3k1s h GLU 63 CO -0.21 0.35 0.16 0.00 -0.73 0.00 0.00 179.01 178.58 3k1s h ALA 64 N 0.89 1.00 -2.16 2.92 0.00 0.09 -3.37 119.26 118.64 3k1s h ALA 64 Ca 0.05 0.20 -0.45 0.00 0.00 0.00 0.00 54.91 54.71 3k1s h ALA 64 Cb 0.19 0.29 -0.00 0.00 0.00 0.00 0.00 17.79 18.27 3k1s h ALA 64 CO -0.00 -0.38 0.36 1.03 0.00 0.00 0.00 179.25 180.25 3k1s s ARG 65 N -6.03 4.06 -1.15 0.00 0.52 -0.39 -4.96 118.95 111.00 3k1s s ARG 65 Ca -0.13 1.19 -0.22 0.00 -0.52 0.00 0.00 55.73 56.05 3k1s s ARG 65 Cb 0.23 -2.15 -0.05 0.00 0.52 0.00 0.00 34.95 33.50 3k1s s ARG 65 CO 0.76 -0.18 1.89 0.20 0.02 0.00 0.00 175.30 177.98 3k1s s GLY 66 N -2.17 0.44 0.18 -3.53 0.00 -1.26 -4.78 107.32 96.21 3k1s s GLY 66 Ca 0.64 -2.17 -0.23 0.00 0.00 0.00 0.00 44.72 42.95 3k1s s GLY 66 CO 0.16 3.38 0.69 -1.83 0.00 0.00 0.00 173.10 175.51 3k1s s GLU 67 N 6.15 1.39 6.13 2.90 -1.05 -1.21 -5.09 118.70 127.92 3k1s s GLU 67 Ca 0.65 -0.64 0.00 0.00 -0.15 0.00 0.00 54.97 54.84 3k1s s GLU 67 Cb -0.01 0.56 0.00 0.00 -0.44 0.00 0.00 34.13 34.24 3k1s s GLU 67 CO 0.09 -0.62 0.00 1.17 0.95 0.00 0.00 175.26 176.85 3k1s n LYS 68 N -0.40 0.00 -3.09 -4.83 4.81 -1.26 -4.25 118.16 109.14 3k1s n LYS 68 Ca -0.11 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.21 3k1s n LYS 68 Cb 0.62 0.00 0.06 0.00 0.02 0.00 0.00 35.03 35.73 3k1s n LYS 68 CO 0.00 0.00 0.00 2.41 1.17 0.00 0.00 177.40 180.98 3k1s n THR 69 N 0.00 -8.70 -2.82 3.15 -1.04 -1.26 -4.99 114.28 98.62 3k1s n THR 69 Ca 0.00 -1.12 -0.43 0.00 -2.04 0.00 0.00 64.05 60.46 3k1s n THR 69 Cb 0.00 -6.32 -0.04 0.00 -1.82 0.00 0.00 70.33 62.15 3k1s n THR 69 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 3k1s s GLU 70 N -4.12 3.13 -0.24 -2.82 2.56 -1.26 -5.01 118.70 110.95 3k1s s GLU 70 Ca 0.37 -0.72 -0.20 0.00 0.00 0.00 0.00 54.97 54.42 3k1s s GLU 70 Cb -0.05 -4.21 -0.02 0.00 2.00 0.00 0.00 34.13 31.85 3k1s s GLU 70 CO 0.68 -1.83 0.61 0.42 -0.56 0.00 0.00 175.26 174.58 3k1s s ILE 71 N 4.25 5.01 0.26 -3.70 1.01 -1.26 -4.93 121.20 121.84 3k1s s ILE 71 Ca 0.24 1.10 0.01 0.00 0.00 0.00 0.00 60.65 62.01 3k1s s ILE 71 Cb -0.16 -3.92 -0.05 0.00 0.01 0.00 0.00 42.46 38.35 3k1s s ILE 71 CO 0.11 0.06 0.10 -0.94 0.00 0.00 0.00 174.94 174.28 3k1s s SER 72 N 1.40 1.21 0.24 3.58 1.04 -1.26 -5.04 113.70 114.88 3k1s s SER 72 Ca 0.26 -1.39 -0.06 0.00 0.48 0.00 0.00 55.95 55.24 3k1s s SER 72 Cb -0.16 0.17 0.28 0.00 0.10 0.00 0.00 66.02 66.42 3k1s s SER 72 CO 0.09 -0.74 1.90 0.58 0.98 0.00 0.00 173.24 176.05 3k1s h VAL 73 N 2.37 1.19 -0.82 5.02 2.07 -1.99 -2.21 116.25 121.87 3k1s h VAL 73 Ca -0.38 -0.42 -0.03 0.00 0.82 0.00 0.00 66.70 66.69 3k1s h VAL 73 Cb 1.25 -0.14 -0.04 0.00 -1.52 0.00 0.00 31.29 30.84 3k1s h VAL 73 CO 0.60 0.22 0.39 0.25 0.02 0.00 0.00 177.57 179.05 3k1s h LEU 74 N 1.22 1.08 -0.03 2.57 5.85 -1.98 0.19 115.31 124.22 3k1s h LEU 74 Ca 0.37 -0.14 -0.00 0.00 0.84 0.00 0.00 57.88 58.94 3k1s h LEU 74 Cb -0.05 -0.28 -0.00 0.00 0.37 0.00 0.00 40.66 40.70 3k1s h LEU 74 CO -0.11 0.92 0.00 0.25 -0.34 0.00 0.00 178.44 179.17 3k1s h LEU 75 N 1.17 0.04 -0.25 2.25 5.85 -1.87 0.28 115.31 122.79 3k1s h LEU 75 Ca 0.28 -0.28 0.06 0.00 0.84 0.00 0.00 57.88 58.79 3k1s h LEU 75 Cb 0.13 -0.01 -0.07 0.00 0.37 0.00 0.00 40.66 41.08 3k1s h LEU 75 CO -0.03 0.31 -0.19 0.40 -0.34 0.00 0.00 178.44 178.59 3k1s h ILE 76 N -0.23 0.48 -0.59 4.05 2.04 -1.18 0.99 117.51 123.09 3k1s h ILE 76 Ca 0.01 0.00 0.08 0.00 1.00 0.00 0.00 64.86 65.95 3k1s h ILE 76 Cb 0.29 0.48 -0.06 0.00 -0.74 0.00 0.00 36.82 36.79 3k1s h ILE 76 CO 0.00 0.00 0.24 -0.74 0.00 0.00 0.00 178.15 177.65 3k1s h HIS 77 N -0.18 0.43 -0.79 1.37 2.76 -0.52 -1.18 115.15 117.04 3k1s h HIS 77 Ca 0.14 0.03 -0.03 0.00 -2.20 0.00 0.00 60.37 58.31 3k1s h HIS 77 Cb 0.39 -0.11 -0.04 0.00 1.55 0.00 0.00 27.41 29.21 3k1s h HIS 77 CO -0.36 0.15 0.38 0.00 -1.30 0.00 0.00 177.93 176.80 3k1s h ALA 78 N 1.38 1.02 -0.68 5.26 0.00 0.55 -1.63 119.26 125.16 3k1s h ALA 78 Ca 0.29 -0.16 -0.07 0.00 0.00 0.00 0.00 54.91 54.97 3k1s h ALA 78 Cb 0.31 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 3k1s h ALA 78 CO -0.26 0.59 0.15 1.96 0.00 0.00 0.00 179.25 181.68 3k1s h GLN 79 N 1.12 1.11 -0.50 0.00 4.20 -0.51 -1.88 115.11 118.65 3k1s h GLN 79 Ca 0.27 -0.28 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3k1s h GLN 79 Cb 0.12 -0.14 -0.02 0.00 0.30 0.00 0.00 27.48 27.74 3k1s h GLN 79 CO -0.03 0.99 0.33 -0.44 -0.67 0.00 0.00 178.83 179.01 3k1s h ASP 80 N 1.04 0.58 -0.57 1.46 3.32 -0.85 -3.01 116.42 118.38 3k1s h ASP 80 Ca 0.21 -0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.22 3k1s h ASP 80 Cb 0.40 -0.14 -0.03 0.00 0.22 0.00 0.00 39.33 39.77 3k1s h ASP 80 CO 0.01 0.42 0.25 0.45 -1.72 0.00 0.00 179.24 178.65 3k1s h HIS 81 N 0.68 0.85 0.00 4.55 3.86 -1.11 0.12 115.15 124.11 3k1s h HIS 81 Ca 0.18 -0.06 0.00 0.00 -1.16 0.00 0.00 60.37 59.34 3k1s h HIS 81 Cb -0.08 -0.26 0.00 0.00 1.06 0.00 0.00 27.41 28.13 3k1s h HIS 81 CO -0.04 0.68 0.00 -0.11 0.86 0.00 0.00 177.93 179.32 3k1s n LEU 82 N -4.51 0.03 0.00 2.43 7.94 -0.72 -0.47 117.00 121.69 3k1s n LEU 82 Ca 0.03 -0.01 0.00 0.00 -1.11 0.00 0.00 56.01 54.92 3k1s n LEU 82 Cb 0.15 -0.01 0.00 0.00 0.53 0.00 0.00 43.42 44.08 3k1s n LEU 82 CO 0.38 0.01 0.00 -3.20 -1.11 0.00 0.00 177.39 173.47 3k1s n ASN 84 N 0.05 0.00 -0.13 1.96 5.15 0.43 -1.74 115.26 120.98 3k1s n ASN 84 Ca 0.00 0.00 -0.04 0.00 -0.60 0.00 0.00 54.58 53.94 3k1s n ASN 84 Cb 0.01 0.00 0.04 0.00 -0.53 0.00 0.00 39.78 39.29 3k1s n ASN 84 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3k1s h ALA 85 N 0.00 0.43 -0.75 5.20 0.00 -1.02 0.39 119.26 123.51 3k1s h ALA 85 Ca 0.00 0.10 0.09 0.00 0.00 0.00 0.00 54.91 55.09 3k1s h ALA 85 Cb 0.00 0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.86 3k1s h ALA 85 CO 0.00 -0.34 0.41 0.82 0.00 0.00 0.00 179.25 180.13 3k1s h ILE 86 N 0.18 0.89 -0.07 0.00 2.04 -1.60 -0.32 117.51 118.63 3k1s h ILE 86 Ca 0.20 -0.24 -0.02 0.00 1.00 0.00 0.00 64.86 65.81 3k1s h ILE 86 Cb 0.27 0.13 -0.00 0.00 -0.74 0.00 0.00 36.82 36.48 3k1s h ILE 86 CO -0.29 0.13 -0.03 0.74 0.00 0.00 0.00 178.15 178.69 3k1s h THR 87 N 0.69 1.32 -0.56 -0.27 2.02 -1.48 -2.35 112.91 112.29 3k1s h THR 87 Ca 0.36 -1.03 0.05 0.00 0.77 0.00 0.00 66.41 66.57 3k1s h THR 87 Cb 0.34 1.86 -0.05 0.00 -1.74 0.00 0.00 68.15 68.56 3k1s h THR 87 CO -0.25 0.29 0.28 0.58 0.37 0.00 0.00 175.52 176.79 3k1s h VAL 88 N -0.22 0.93 0.51 3.16 2.07 -0.04 -1.95 116.25 120.72 3k1s h VAL 88 Ca 0.02 -0.18 -0.01 0.00 0.82 0.00 0.00 66.70 67.34 3k1s h VAL 88 Cb 0.47 0.36 -0.02 0.00 -1.52 0.00 0.00 31.29 30.58 3k1s h VAL 88 CO 0.01 0.10 -0.42 0.50 0.02 0.00 0.00 177.57 177.78 3k1s h LYS 89 N 0.53 -0.88 -0.82 1.57 3.64 -1.06 0.21 116.57 119.76 3k1s h LYS 89 Ca 0.25 0.06 0.18 0.00 -1.27 0.00 0.00 60.65 59.87 3k1s h LYS 89 Cb 0.18 0.20 -0.11 0.00 -0.41 0.00 0.00 32.23 32.08 3k1s h LYS 89 CO -0.18 -0.59 0.31 1.49 -2.27 0.00 0.00 179.45 178.21 3k1s h GLU 90 N -0.91 0.38 0.04 1.90 4.81 -1.17 -1.13 114.58 118.49 3k1s h GLU 90 Ca -0.06 -0.02 -0.23 0.00 -0.13 0.00 0.00 59.36 58.93 3k1s h GLU 90 Cb 0.78 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 30.07 3k1s h GLU 90 CO -0.01 0.25 -1.01 -0.07 -0.73 0.00 0.00 179.01 177.44 3k1s h LEU 91 N 0.39 0.32 -0.98 1.64 3.38 -1.20 -3.21 115.31 115.64 3k1s h LEU 91 Ca 0.48 -0.29 0.04 0.00 0.09 0.00 0.00 57.88 58.20 3k1s h LEU 91 Cb 0.83 -0.10 -0.06 0.00 0.09 0.00 0.00 40.66 41.42 3k1s h LEU 91 CO -0.49 1.14 0.64 0.00 0.09 0.00 0.00 178.44 179.82 3k1s h ALA 92 N 0.82 1.30 -0.84 1.53 0.00 0.58 -0.81 119.26 121.85 3k1s h ALA 92 Ca -0.07 -0.04 0.11 0.00 0.00 0.00 0.00 54.91 54.91 3k1s h ALA 92 Cb 1.68 -0.34 -0.08 0.00 0.00 0.00 0.00 17.79 19.06 3k1s h ALA 92 CO 0.16 0.51 0.47 0.00 0.00 0.00 0.00 179.25 180.38 3k1s h ALA 93 N 1.41 1.22 -0.35 0.00 0.00 -1.28 0.13 119.26 120.38 3k1s h ALA 93 Ca 0.39 0.05 -0.14 0.00 0.00 0.00 0.00 54.91 55.22 3k1s h ALA 93 Cb 0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 3k1s h ALA 93 CO -0.13 0.05 -0.33 0.93 0.00 0.00 0.00 179.25 179.77 3k1s h GLU 94 N 0.75 0.79 -0.48 0.00 4.39 -1.24 0.88 114.58 119.67 3k1s h GLU 94 Ca 0.42 -0.37 0.02 0.00 0.34 0.00 0.00 59.36 59.77 3k1s h GLU 94 Cb 0.45 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.07 3k1s h GLU 94 CO -0.28 1.00 0.28 0.74 -1.16 0.00 0.00 179.01 179.59 3k1s h PHE 95 N 0.66 0.53 0.10 4.33 0.04 -0.47 -0.86 116.94 121.27 3k1s h PHE 95 Ca 0.07 0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.86 3k1s h PHE 95 Cb 0.87 -0.17 -0.01 0.00 2.20 0.00 0.00 35.95 38.84 3k1s h PHE 95 CO 0.05 0.31 -0.11 0.82 -0.60 0.00 0.00 178.31 178.78 3k1s h ILE 96 N 0.57 0.76 -0.52 -0.55 2.04 -0.32 -1.73 117.51 117.75 3k1s h ILE 96 Ca 0.19 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.16 3k1s h ILE 96 Cb 0.01 0.76 -0.10 0.00 -0.74 0.00 0.00 36.82 36.75 3k1s h ILE 96 CO -0.09 0.00 -0.17 0.44 0.00 0.00 0.00 178.15 178.33 3k1s h ASP 97 N -0.23 -0.61 -0.49 1.72 3.32 -0.64 -1.02 116.42 118.47 3k1s h ASP 97 Ca 0.01 0.17 0.05 0.00 0.02 0.00 0.00 57.03 57.28 3k1s h ASP 97 Cb 0.23 0.37 -0.05 0.00 0.22 0.00 0.00 39.33 40.10 3k1s h ASP 97 CO -0.04 -0.21 0.22 0.25 -1.72 0.00 0.00 179.24 177.74 3k1s h LEU 98 N -0.05 0.28 -0.79 1.55 5.85 -0.73 -0.12 115.31 121.30 3k1s h LEU 98 Ca 0.25 0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.98 3k1s h LEU 98 Cb 0.43 -0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.42 3k1s h LEU 98 CO -0.56 0.20 0.39 1.88 -0.34 0.00 0.00 178.44 180.00 3k1s h TYR 99 N 0.43 1.13 -0.71 1.25 0.05 -0.66 -2.10 116.97 116.36 3k1s h TYR 99 Ca 0.23 -0.05 -0.06 0.00 0.05 0.00 0.00 58.73 58.89 3k1s h TYR 99 Cb 0.18 -0.35 -0.03 0.00 1.01 0.00 0.00 36.73 37.54 3k1s h TYR 99 CO -0.13 0.82 0.20 0.87 -1.05 0.00 0.00 178.16 178.87 3k1s h LYS 100 N 1.11 1.12 -0.36 4.88 1.57 -0.29 -1.26 116.57 123.34 3k1s h LYS 100 Ca 0.27 -0.25 0.02 0.00 -1.87 0.00 0.00 60.65 58.82 3k1s h LYS 100 Cb 0.10 -0.15 -0.03 0.00 0.08 0.00 0.00 32.23 32.23 3k1s h LYS 100 CO -0.04 0.97 0.20 -0.22 -0.57 0.00 0.00 179.45 179.79 3k1s h LYS 101 N 1.06 0.39 -0.84 3.15 3.64 -0.86 -2.55 116.57 120.56 3k1s h LYS 101 Ca 0.23 -0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.55 3k1s h LYS 101 Cb 0.34 -0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.03 3k1s h LYS 101 CO -0.00 0.26 0.40 -0.07 -2.27 0.00 0.00 179.45 177.77 3k1s h LEU 102 N 0.40 1.09 -1.79 5.20 3.38 -1.01 -1.56 115.31 121.03 3k1s h LEU 102 Ca 0.14 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.96 3k1s h LEU 102 Cb 0.02 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.49 3k1s h LEU 102 CO -0.08 0.92 -0.13 -0.08 0.09 0.00 0.00 178.44 179.15 3k1s h GLU 103 N 1.19 0.00 -0.02 1.13 4.81 -1.12 -2.85 114.58 117.73 3k1s h GLU 103 Ca 0.29 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.52 3k1s h GLU 103 Cb 0.11 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.49 3k1s h GLU 103 CO -0.04 0.13 0.00 0.00 -0.73 0.00 0.00 179.01 178.38 3k1s n ALA 104 N -2.26 2.61 -1.88 2.92 0.00 -0.59 -3.55 120.51 117.76 3k1s n ALA 104 Ca -0.01 -0.22 0.02 0.00 0.00 0.00 0.00 53.44 53.23 3k1s n ALA 104 Cb 0.27 -1.31 0.02 0.00 0.00 0.00 0.00 19.45 18.43 3k1s n ALA 104 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 3k1s n LYS 105 N -0.62 0.21 -0.25 0.00 2.85 -1.07 -5.09 118.16 114.19 3k1s n LYS 105 Ca 0.17 -1.32 0.00 0.00 -1.05 0.00 0.00 58.31 56.11 3k1s n LYS 105 Cb 0.13 -0.64 0.00 0.00 -0.65 0.00 0.00 35.03 33.87 3k1s n LYS 105 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76