#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 0.55 0.00 4.28 1.03 -2.06 2.48 112.91 119.19 3k1s h THR 4 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.40 3k1s h THR 4 Cb 0.00 0.62 0.00 0.00 -1.07 0.00 0.00 68.15 67.70 3k1s h THR 4 CO 0.00 0.00 -0.50 0.00 -0.01 0.00 0.00 175.52 175.01 3k1s h ALA 5 N 1.58 0.70 0.00 0.00 0.00 -2.03 -3.30 119.26 116.20 3k1s h ALA 5 Ca 0.32 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.23 3k1s h ALA 5 Cb 1.38 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.17 3k1s h ALA 5 CO -0.00 0.00 0.00 -1.91 0.00 0.00 0.00 179.25 177.34 3k1s n GLU 6 N -2.39 0.42 0.21 0.00 4.07 0.83 -1.82 120.64 121.96 3k1s n GLU 6 Ca 0.03 0.05 0.10 0.00 -0.06 0.00 0.00 57.16 57.28 3k1s n GLU 6 Cb 0.47 -1.50 0.32 0.00 -0.06 0.00 0.00 31.44 30.68 3k1s n GLU 6 CO 0.00 0.00 0.00 -0.56 -0.06 0.00 0.00 177.13 176.51 3k1s h GLN 7 N 0.00 0.00 -0.48 5.31 3.07 -1.48 -3.31 115.11 118.22 3k1s h GLN 7 Ca 0.00 0.00 -0.01 0.00 0.09 0.00 0.00 58.65 58.73 3k1s h GLN 7 Cb 0.17 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 27.70 3k1s h GLN 7 CO 0.00 0.22 0.27 0.82 0.09 0.00 0.00 178.83 180.23 3k1s h ILE 8 N 0.00 1.16 -0.37 1.86 2.04 -1.61 -0.28 117.51 120.32 3k1s h ILE 8 Ca -0.00 -0.40 0.04 0.00 1.00 0.00 0.00 64.86 65.50 3k1s h ILE 8 Cb 0.92 0.55 -0.04 0.00 -0.74 0.00 0.00 36.82 37.52 3k1s h ILE 8 CO 0.03 0.17 0.14 -0.65 0.00 0.00 0.00 178.15 177.84 3k1s h PRO 9 N 0.64 0.29 -0.45 2.37 0.11 -1.74 0.30 132.00 133.52 3k1s h PRO 9 Ca 0.17 -0.02 0.05 0.00 0.11 0.00 0.00 66.00 66.31 3k1s h PRO 9 Cb 0.03 -0.07 -0.04 0.00 0.11 0.00 0.00 31.00 31.03 3k1s h PRO 9 CO -0.03 0.19 0.20 0.74 -0.21 0.00 0.00 178.00 178.89 3k1s h PHE 10 N 0.30 0.36 -0.53 0.65 0.04 -1.59 0.21 116.94 116.38 3k1s h PHE 10 Ca 0.17 0.02 -0.08 0.00 2.80 0.00 0.00 57.97 60.88 3k1s h PHE 10 Cb 0.13 -0.09 -0.02 0.00 2.20 0.00 0.00 35.95 38.17 3k1s h PHE 10 CO -0.14 0.16 0.02 1.96 -0.60 0.00 0.00 178.31 179.72 3k1s h GLN 11 N 0.40 0.89 -0.31 1.51 4.20 -0.66 -1.57 115.11 119.57 3k1s h GLN 11 Ca 0.20 -0.24 -0.01 0.00 0.06 0.00 0.00 58.65 58.66 3k1s h GLN 11 Cb 0.15 -0.10 -0.01 0.00 0.30 0.00 0.00 27.48 27.82 3k1s h GLN 11 CO -0.17 0.87 0.17 -0.07 -0.67 0.00 0.00 178.83 178.95 3k1s h LEU 12 N 0.83 0.39 -0.52 1.46 3.38 0.09 -2.40 115.31 118.53 3k1s h LEU 12 Ca 0.16 -0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.03 3k1s h LEU 12 Cb 0.46 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 3k1s h LEU 12 CO 0.02 0.37 0.30 0.40 0.09 0.00 0.00 178.44 179.62 3k1s h ILE 13 N 0.38 1.17 0.07 1.22 2.04 -0.74 -1.48 117.51 120.18 3k1s h ILE 13 Ca 0.11 -0.41 -0.00 0.00 1.00 0.00 0.00 64.86 65.56 3k1s h ILE 13 Cb 0.07 0.50 0.00 0.00 -0.74 0.00 0.00 36.82 36.65 3k1s h ILE 13 CO -0.02 0.18 -0.03 0.25 0.00 0.00 0.00 178.15 178.52 3k1s h LEU 14 N 0.69 -0.08 -0.39 1.44 5.85 -1.24 -0.63 115.31 120.95 3k1s h LEU 14 Ca 0.18 -0.25 -0.02 0.00 0.84 0.00 0.00 57.88 58.63 3k1s h LEU 14 Cb 0.02 0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.06 3k1s h LEU 14 CO -0.03 0.21 0.15 0.78 -0.34 0.00 0.00 178.44 179.20 3k1s h ASN 15 N -0.38 0.55 -0.28 1.25 2.35 -1.44 -1.81 115.58 115.82 3k1s h ASN 15 Ca -0.01 -0.18 -0.02 0.00 -0.55 0.00 0.00 56.30 55.54 3k1s h ASN 15 Cb 0.33 -0.14 -0.01 0.00 0.05 0.00 0.00 38.32 38.54 3k1s h ASN 15 CO 0.02 0.58 0.09 0.28 -1.65 0.00 0.00 177.43 176.74 3k1s h SER 16 N 0.49 0.41 -0.40 5.81 0.02 -1.27 -0.88 113.55 117.74 3k1s h SER 16 Ca 0.13 -0.21 0.03 0.00 -0.84 0.00 0.00 61.79 60.90 3k1s h SER 16 Cb 0.21 -0.11 -0.03 0.00 0.14 0.00 0.00 62.40 62.61 3k1s h SER 16 CO -0.01 0.51 0.21 1.23 -1.14 0.00 0.00 176.83 177.63 3k1s h GLY 17 N 0.29 0.55 1.40 -3.77 0.00 -1.07 -0.94 103.07 99.53 3k1s h GLY 17 Ca 0.09 -0.15 -0.03 0.00 0.00 0.00 0.00 47.33 47.24 3k1s h GLY 17 CO -0.00 0.12 0.20 3.43 0.00 0.00 0.00 176.54 180.29 3k1s h ASN 18 N 0.43 0.71 -0.40 0.19 2.35 -1.23 -1.56 115.58 116.07 3k1s h ASN 18 Ca 0.17 -0.09 -0.07 0.00 -0.55 0.00 0.00 56.30 55.76 3k1s h ASN 18 Cb 0.05 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.23 3k1s h ASN 18 CO -0.10 0.65 -0.02 0.00 -1.65 0.00 0.00 177.43 176.31 3k1s h ALA 19 N 1.46 0.54 -0.41 -0.83 0.00 -0.62 -0.77 119.26 118.63 3k1s h ALA 19 Ca 0.18 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.83 3k1s h ALA 19 Cb 0.17 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3k1s h ALA 19 CO -0.02 0.34 0.27 -0.09 0.00 0.00 0.00 179.25 179.75 3k1s h ARG 20 N 0.55 0.54 -0.14 0.00 2.43 -1.02 -0.70 114.38 116.04 3k1s h ARG 20 Ca 0.11 -0.03 0.01 0.00 -0.81 0.00 0.00 59.98 59.26 3k1s h ARG 20 Cb 0.50 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.92 3k1s h ARG 20 CO 0.02 0.36 0.07 0.77 -1.51 0.00 0.00 179.97 179.68 3k1s h SER 21 N 0.56 0.10 -0.45 -3.80 0.02 -1.15 -2.75 113.55 106.07 3k1s h SER 21 Ca 0.15 0.01 0.08 0.00 -0.84 0.00 0.00 61.79 61.19 3k1s h SER 21 Cb -0.06 -0.01 -0.07 0.00 0.14 0.00 0.00 62.40 62.40 3k1s h SER 21 CO -0.03 0.08 0.06 -0.26 -1.14 0.00 0.00 176.83 175.54 3k1s h PHE 22 N 0.14 0.09 0.00 3.45 0.04 -0.85 0.62 116.94 120.44 3k1s h PHE 22 Ca 0.06 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.85 3k1s h PHE 22 Cb 0.01 0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.19 3k1s h PHE 22 CO -0.09 -0.03 0.00 0.00 -0.60 0.00 0.00 178.31 177.59 3k1s n ALA 23 N -2.53 1.21 0.00 2.45 0.00 -0.30 -1.38 120.51 119.96 3k1s n ALA 23 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.48 3k1s n ALA 23 Cb 0.23 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.68 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 0.61 0.00 -0.21 0.00 1.02 0.21 -2.03 120.64 120.24 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 0.02 0.00 0.05 0.00 -0.02 0.00 0.00 31.44 31.49 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 0.78 -0.41 0.62 0.00 -1.49 -0.85 119.26 117.91 3k1s h ALA 26 Ca 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3k1s h ALA 26 Cb 0.00 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 3k1s h ALA 26 CO 0.00 0.12 0.24 1.25 0.00 0.00 0.00 179.25 180.86 3k1s h LEU 27 N 0.74 0.51 -0.83 0.00 6.46 -1.70 -1.63 115.31 118.86 3k1s h LEU 27 Ca 0.24 -0.08 -0.06 0.00 -0.12 0.00 0.00 57.88 57.87 3k1s h LEU 27 Cb 0.00 -0.13 -0.03 0.00 -0.73 0.00 0.00 40.66 39.77 3k1s h LEU 27 CO -0.09 0.44 0.21 1.56 -0.62 0.00 0.00 178.44 179.94 3k1s h GLN 28 N 0.54 1.08 0.47 1.25 1.08 -1.77 -0.39 115.11 117.37 3k1s h GLN 28 Ca 0.15 -0.23 -0.02 0.00 -1.45 0.00 0.00 58.65 57.10 3k1s h GLN 28 Cb 0.04 -0.16 0.00 0.00 -0.05 0.00 0.00 27.48 27.31 3k1s h GLN 28 CO -0.03 0.93 -0.24 0.74 -0.95 0.00 0.00 178.83 179.29 3k1s h PHE 29 N 1.04 -0.61 -0.75 2.96 0.04 -0.92 -2.13 116.94 116.57 3k1s h PHE 29 Ca 0.23 -0.01 0.12 0.00 2.80 0.00 0.00 57.97 61.10 3k1s h PHE 29 Cb 0.30 0.21 -0.05 0.00 2.20 0.00 0.00 35.95 38.61 3k1s h PHE 29 CO 0.02 -0.38 0.50 0.00 -0.60 0.00 0.00 178.31 177.85 3k1s h ALA 30 N -0.11 1.93 -0.15 2.45 0.00 -1.14 0.28 119.26 122.51 3k1s h ALA 30 Ca -0.06 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 3k1s h ALA 30 Cb 0.50 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 3k1s h ALA 30 CO 0.10 -0.11 0.01 -0.22 0.00 0.00 0.00 179.25 179.02 3k1s h LYS 31 N 0.56 0.20 -0.02 0.00 3.64 -0.68 -1.63 116.57 118.66 3k1s h LYS 31 Ca 0.36 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.71 3k1s h LYS 31 Cb 0.62 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.40 3k1s h LYS 31 CO -0.13 0.22 -0.04 1.04 -2.27 0.00 0.00 179.45 178.27 3k1s n GLN 32 N -4.42 1.65 -0.75 1.90 6.02 0.84 -4.92 117.38 117.70 3k1s n GLN 32 Ca -0.01 -1.04 0.00 0.00 -0.01 0.00 0.00 57.00 55.94 3k1s n GLN 32 Cb 0.15 -1.48 0.00 0.00 1.02 0.00 0.00 30.24 29.94 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 1.22 0.68 3.84 1.08 0.00 -0.61 -5.09 105.19 106.31 3k1s n GLY 33 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.25 3.97 0.00 1.61 1.02 -0.43 -4.96 119.74 120.71 3k1s s LYS 34 Ca 0.00 0.48 0.00 0.00 0.02 0.00 0.00 55.97 56.47 3k1s s LYS 34 Cb 0.00 -2.98 0.00 0.00 -0.52 0.00 0.00 37.83 34.33 3k1s s LYS 34 CO 0.00 0.52 0.00 0.00 -0.92 0.00 0.00 175.35 174.95 3k1s n ALA 36 N 0.96 0.00 -0.19 5.17 0.00 -1.26 -1.82 120.51 123.36 3k1s n ALA 36 Ca -0.07 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.28 3k1s n ALA 36 Cb 0.52 0.00 0.02 0.00 0.00 0.00 0.00 19.45 19.98 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 0.93 0.45 0.00 3.07 -1.97 -1.31 114.58 115.76 3k1s h GLU 37 Ca 0.00 -0.27 -0.01 0.00 -0.50 0.00 0.00 59.36 58.58 3k1s h GLU 37 Cb 0.00 -0.10 -0.02 0.00 -0.84 0.00 0.00 28.75 27.79 3k1s h GLU 37 CO 0.00 0.91 -0.38 0.00 -1.40 0.00 0.00 179.01 178.14 3k1s h ALA 38 N 0.98 -0.87 -0.85 3.43 0.00 -1.60 0.57 119.26 120.92 3k1s h ALA 38 Ca 0.16 -0.15 0.11 0.00 0.00 0.00 0.00 54.91 55.03 3k1s h ALA 38 Cb 0.45 0.53 -0.08 0.00 0.00 0.00 0.00 17.79 18.69 3k1s h ALA 38 CO 0.02 -1.02 0.48 -0.44 0.00 0.00 0.00 179.25 178.29 3k1s h ASP 39 N -0.83 0.67 -0.45 0.00 3.32 -1.82 -1.28 116.42 116.04 3k1s h ASP 39 Ca -0.04 0.06 -0.04 0.00 0.02 0.00 0.00 57.03 57.03 3k1s h ASP 39 Cb 0.72 -0.07 -0.02 0.00 0.22 0.00 0.00 39.33 40.18 3k1s h ASP 39 CO -0.02 0.36 0.14 -0.08 -1.72 0.00 0.00 179.24 177.92 3k1s h GLU 40 N 0.78 0.70 -1.51 3.56 4.81 -1.07 -2.37 114.58 119.48 3k1s h GLU 40 Ca 0.42 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.50 3k1s h GLU 40 Cb 0.44 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.72 3k1s h GLU 40 CO -0.27 0.68 0.00 0.00 -0.73 0.00 0.00 179.01 178.69 3k1s n ALA 41 N -2.35 1.26 0.00 2.92 0.00 0.18 -2.38 120.51 120.14 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 0.19 -0.90 0.00 0.00 0.00 0.00 0.00 19.45 18.73 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 -0.17 0.00 0.31 -0.90 -1.65 118.33 116.77 3k1s n VAL 43 Ca 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 64.34 64.25 3k1s n VAL 43 Cb 0.00 0.00 0.01 0.00 -0.91 0.00 0.00 33.84 32.94 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 0.70 -0.48 5.55 1.57 -1.77 0.46 116.57 122.60 3k1s h LYS 44 Ca 0.00 -0.09 0.07 0.00 -1.87 0.00 0.00 60.65 58.76 3k1s h LYS 44 Cb 0.00 -0.13 -0.06 0.00 0.08 0.00 0.00 32.23 32.12 3k1s h LYS 44 CO 0.00 0.57 0.15 0.00 -0.57 0.00 0.00 179.45 179.60 3k1s h ALA 45 N 1.10 0.58 -0.41 3.86 0.00 -1.58 -0.93 119.26 121.87 3k1s h ALA 45 Ca 0.17 0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.16 3k1s h ALA 45 Cb 0.08 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 3k1s h ALA 45 CO -0.02 -0.24 0.26 -0.22 0.00 0.00 0.00 179.25 179.02 3k1s h LYS 46 N 0.32 0.55 -0.76 0.00 3.64 -1.71 0.69 116.57 119.30 3k1s h LYS 46 Ca 0.23 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.56 3k1s h LYS 46 Cb 0.26 -0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 31.92 3k1s h LYS 46 CO -0.25 0.39 0.45 0.93 -2.27 0.00 0.00 179.45 178.70 3k1s h GLU 47 N 0.55 1.04 -0.20 1.90 5.08 -0.49 -1.49 114.58 120.97 3k1s h GLU 47 Ca 0.15 -0.10 -0.20 0.00 -1.00 0.00 0.00 59.36 58.21 3k1s h GLU 47 Cb -0.03 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 29.01 3k1s h GLU 47 CO -0.03 0.74 -0.67 0.00 -1.00 0.00 0.00 179.01 178.05 3k1s h ALA 48 N 1.24 0.44 -0.66 3.43 0.00 -0.96 -2.87 119.26 119.88 3k1s h ALA 48 Ca 0.27 -0.56 0.04 0.00 0.00 0.00 0.00 54.91 54.66 3k1s h ALA 48 Cb -0.02 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 17.67 3k1s h ALA 48 CO -0.05 0.69 0.39 0.82 0.00 0.00 0.00 179.25 181.10 3k1s h ILE 49 N 0.55 1.03 -0.87 0.00 1.08 -0.70 -2.70 117.51 115.89 3k1s h ILE 49 Ca -0.02 -0.25 0.02 0.00 -0.39 0.00 0.00 64.86 64.21 3k1s h ILE 49 Cb 1.27 0.22 -0.05 0.00 -3.07 0.00 0.00 36.82 35.20 3k1s h ILE 49 CO 0.14 0.14 0.57 -1.13 -0.69 0.00 0.00 178.15 177.18 3k1s h ASN 50 N 0.74 0.98 0.05 1.72 -0.73 -1.20 0.29 115.58 117.43 3k1s h ASN 50 Ca 0.28 -0.02 0.01 0.00 1.87 0.00 0.00 56.30 58.44 3k1s h ASN 50 Cb 0.10 -0.24 -0.02 0.00 0.27 0.00 0.00 38.32 38.43 3k1s h ASN 50 CO -0.14 0.70 -0.11 -0.33 -0.37 0.00 0.00 177.43 177.17 3k1s h GLU 51 N 1.15 -0.21 -0.18 6.67 4.39 -1.27 -0.13 114.58 125.01 3k1s h GLU 51 Ca 0.33 0.01 -0.03 0.00 0.34 0.00 0.00 59.36 60.01 3k1s h GLU 51 Cb -0.09 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.60 3k1s h GLU 51 CO -0.09 -0.14 -0.00 0.00 -1.16 0.00 0.00 179.01 177.62 3k1s h ALA 52 N 0.70 0.25 -1.00 3.43 0.00 -1.19 -2.97 119.26 118.47 3k1s h ALA 52 Ca 0.03 -0.21 0.15 0.00 0.00 0.00 0.00 54.91 54.88 3k1s h ALA 52 Cb 0.24 -0.07 -0.09 0.00 0.00 0.00 0.00 17.79 17.87 3k1s h ALA 52 CO -0.08 -0.04 0.62 1.25 0.00 0.00 0.00 179.25 181.01 3k1s h HIS 53 N 0.08 1.11 -0.88 0.00 -0.00 -0.35 -0.53 115.15 114.58 3k1s h HIS 53 Ca 0.05 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.46 3k1s h HIS 53 Cb 0.39 -0.35 -0.04 0.00 -0.00 0.00 0.00 27.41 27.42 3k1s h HIS 53 CO 0.04 0.36 0.56 1.25 -0.00 0.00 0.00 177.93 180.14 3k1s h HIS 54 N 0.89 1.13 -0.59 5.26 6.17 -0.86 -0.57 115.15 126.58 3k1s h HIS 54 Ca 0.53 0.01 0.01 0.00 0.71 0.00 0.00 60.37 61.64 3k1s h HIS 54 Cb 0.67 -0.38 -0.03 0.00 2.52 0.00 0.00 27.41 30.19 3k1s h HIS 54 CO -0.00 0.73 0.38 0.74 0.71 0.00 0.00 177.93 180.49 3k1s h PHE 55 N 1.20 0.72 -0.36 5.26 0.04 -1.00 -2.92 116.94 119.88 3k1s h PHE 55 Ca 0.32 0.02 -0.12 0.00 2.80 0.00 0.00 57.97 60.99 3k1s h PHE 55 Cb -0.10 -0.24 -0.01 0.00 2.20 0.00 0.00 35.95 37.80 3k1s h PHE 55 CO -0.01 0.44 -0.25 0.37 -0.60 0.00 0.00 178.31 178.27 3k1s h GLN 56 N 0.77 0.81 -0.70 1.51 4.15 -0.76 -1.73 115.11 119.16 3k1s h GLN 56 Ca 0.23 -0.39 0.06 0.00 0.77 0.00 0.00 58.65 59.32 3k1s h GLN 56 Cb -0.05 -0.01 -0.06 0.00 0.21 0.00 0.00 27.48 27.58 3k1s h GLN 56 CO -0.07 1.02 0.40 1.15 -1.93 0.00 0.00 178.83 179.40 3k1s h THR 57 N 0.61 0.97 -0.31 2.39 2.02 -1.12 -0.97 112.91 116.50 3k1s h THR 57 Ca 0.07 -0.25 -0.08 0.00 0.77 0.00 0.00 66.41 66.92 3k1s h THR 57 Cb 0.81 0.18 -0.02 0.00 -1.74 0.00 0.00 68.15 67.39 3k1s h THR 57 CO 0.07 0.13 -0.14 -0.08 0.37 0.00 0.00 175.52 175.87 3k1s h GLU 58 N 0.73 0.55 0.08 6.66 4.57 -1.31 0.12 114.58 125.96 3k1s h GLU 58 Ca 0.31 -0.17 -0.00 0.00 -1.18 0.00 0.00 59.36 58.32 3k1s h GLU 58 Cb 0.19 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 28.73 3k1s h GLU 58 CO -0.18 0.68 -0.04 -0.07 -1.18 0.00 0.00 179.01 178.22 3k1s h LEU 59 N 0.50 -0.09 -0.30 1.64 3.38 -0.58 -0.59 115.31 119.28 3k1s h LEU 59 Ca 0.09 -0.10 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 3k1s h LEU 59 Cb 0.54 0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 3k1s h LEU 59 CO 0.03 0.04 0.05 0.40 0.09 0.00 0.00 178.44 179.05 3k1s h ILE 60 N -0.21 1.23 -0.26 1.22 2.04 -1.08 -2.87 117.51 117.58 3k1s h ILE 60 Ca -0.01 -0.81 -0.07 0.00 1.00 0.00 0.00 64.86 64.98 3k1s h ILE 60 Cb 0.18 1.19 -0.01 0.00 -0.74 0.00 0.00 36.82 37.44 3k1s h ILE 60 CO 0.02 0.26 -0.11 -0.61 0.00 0.00 0.00 178.15 177.71 3k1s h GLN 61 N 0.31 0.53 -0.59 2.37 5.75 -0.80 -1.68 115.11 121.00 3k1s h GLN 61 Ca 0.09 -0.22 0.07 0.00 -0.15 0.00 0.00 58.65 58.44 3k1s h GLN 61 Cb 0.34 -0.02 -0.06 0.00 1.07 0.00 0.00 27.48 28.81 3k1s h GLN 61 CO 0.01 0.77 0.26 0.66 -2.65 0.00 0.00 178.83 177.88 3k1s h SER 62 N 0.26 0.32 -0.54 -0.69 4.64 -1.16 -1.04 113.55 115.35 3k1s h SER 62 Ca 0.06 0.06 -0.08 0.00 -0.47 0.00 0.00 61.79 61.36 3k1s h SER 62 Cb 0.60 0.01 -0.02 0.00 -0.31 0.00 0.00 62.40 62.68 3k1s h SER 62 CO 0.03 0.21 0.04 -0.33 -0.87 0.00 0.00 176.83 175.91 3k1s h GLU 63 N 0.48 0.96 -0.31 4.77 5.08 -1.40 -0.94 114.58 123.22 3k1s h GLU 63 Ca 0.28 -0.26 0.03 0.00 -1.00 0.00 0.00 59.36 58.41 3k1s h GLU 63 Cb 0.28 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 3k1s h GLU 63 CO -0.24 0.92 0.21 0.00 -1.00 0.00 0.00 179.01 178.90 3k1s h ALA 64 N 1.14 1.94 0.00 3.43 0.00 -0.55 -0.44 119.26 124.78 3k1s h ALA 64 Ca 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.07 3k1s h ALA 64 Cb 0.46 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.18 3k1s h ALA 64 CO 0.02 0.02 0.00 0.54 0.00 0.00 0.00 179.25 179.83 3k1s n ARG 65 N -4.49 0.02 0.00 0.00 1.74 -0.46 -4.88 116.66 108.58 3k1s n ARG 65 Ca 0.03 0.16 0.00 0.00 -0.77 0.00 0.00 57.85 57.27 3k1s n ARG 65 Cb 0.17 -1.53 0.00 0.00 -1.02 0.00 0.00 32.46 30.08 3k1s n ARG 65 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3k1s n GLY 66 N 0.63 0.46 3.50 -0.13 0.00 -0.17 -5.05 105.19 104.43 3k1s n GLY 66 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 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 -0.98 3.16 0.20 1.61 2.02 -0.47 -4.97 118.70 119.28 3k1s s GLU 67 Ca 0.00 -0.56 -0.30 0.00 0.02 0.00 0.00 54.97 54.13 3k1s s GLU 67 Cb 0.00 -4.20 -0.08 0.00 0.10 0.00 0.00 34.13 29.95 3k1s s GLU 67 CO 0.00 -1.94 1.24 0.21 0.02 0.00 0.00 175.26 174.80 3k1s s LYS 68 N 4.75 4.45 -0.01 1.61 2.47 -1.26 -3.21 119.74 128.54 3k1s s LYS 68 Ca 0.28 1.96 -0.08 0.00 -1.56 0.00 0.00 55.97 56.57 3k1s s LYS 68 Cb -0.13 -3.21 -0.05 0.00 -1.46 0.00 0.00 37.83 32.98 3k1s s LYS 68 CO 0.13 -0.14 0.28 0.99 0.16 0.00 0.00 175.35 176.77 3k1s s THR 69 N -0.10 5.27 -0.14 3.43 2.01 -1.26 -5.04 115.64 119.81 3k1s s THR 69 Ca 0.54 0.32 -0.29 0.00 0.31 0.00 0.00 61.69 62.56 3k1s s THR 69 Cb -0.34 -3.57 -0.03 0.00 0.01 0.00 0.00 72.50 68.57 3k1s s THR 69 CO 0.38 0.44 1.44 -0.70 -0.69 0.00 0.00 174.62 175.49 3k1s s GLU 70 N -1.53 4.15 -0.07 4.92 2.56 -1.26 -4.98 118.70 122.49 3k1s s GLU 70 Ca 0.25 1.83 -0.25 0.00 0.00 0.00 0.00 54.97 56.80 3k1s s GLU 70 Cb -0.14 -3.88 -0.03 0.00 2.00 0.00 0.00 34.13 32.08 3k1s s GLU 70 CO 0.14 -0.84 0.79 0.42 -0.56 0.00 0.00 175.26 175.20 3k1s s ILE 71 N 3.92 4.98 0.16 -3.70 -1.09 -1.26 -4.97 121.20 119.24 3k1s s ILE 71 Ca 0.63 1.62 -0.00 0.00 -2.23 0.00 0.00 60.65 60.67 3k1s s ILE 71 Cb -0.26 -4.12 -0.04 0.00 -1.58 0.00 0.00 42.46 36.46 3k1s s ILE 71 CO 0.22 0.19 0.06 -0.94 -1.23 0.00 0.00 174.94 173.24 3k1s s SER 72 N 0.91 0.48 0.18 3.58 1.04 -1.26 -5.04 113.70 113.60 3k1s s SER 72 Ca 0.41 -1.24 -0.13 0.00 0.48 0.00 0.00 55.95 55.47 3k1s s SER 72 Cb -0.18 0.27 0.11 0.00 0.10 0.00 0.00 66.02 66.33 3k1s s SER 72 CO 0.19 -0.72 1.83 0.58 0.98 0.00 0.00 173.24 176.10 3k1s h VAL 73 N 2.77 1.08 -0.66 5.02 2.07 -1.99 -2.43 116.25 122.11 3k1s h VAL 73 Ca -0.36 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 66.92 3k1s h VAL 73 Cb 1.21 0.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.27 3k1s h VAL 73 CO 0.59 0.13 0.41 0.25 0.02 0.00 0.00 177.57 178.97 3k1s h LEU 74 N 0.71 0.78 0.08 2.57 5.85 -1.98 0.17 115.31 123.49 3k1s h LEU 74 Ca 0.22 -0.04 0.02 0.00 0.84 0.00 0.00 57.88 58.91 3k1s h LEU 74 Cb -0.01 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.80 3k1s h LEU 74 CO -0.08 0.59 -0.17 0.25 -0.34 0.00 0.00 178.44 178.68 3k1s h LEU 75 N 0.90 -0.49 -0.37 2.25 5.85 -1.90 0.33 115.31 121.89 3k1s h LEU 75 Ca 0.24 0.06 0.07 0.00 0.84 0.00 0.00 57.88 59.09 3k1s h LEU 75 Cb -0.06 0.19 -0.06 0.00 0.37 0.00 0.00 40.66 41.10 3k1s h LEU 75 CO -0.05 -0.25 -0.02 0.40 -0.34 0.00 0.00 178.44 178.18 3k1s h ILE 76 N -0.33 0.70 -0.65 4.05 2.04 -0.98 -0.25 117.51 122.09 3k1s h ILE 76 Ca 0.03 -0.03 0.11 0.00 1.00 0.00 0.00 64.86 65.97 3k1s h ILE 76 Cb 0.35 0.62 -0.08 0.00 -0.74 0.00 0.00 36.82 36.98 3k1s h ILE 76 CO -0.11 0.01 0.24 -0.74 0.00 0.00 0.00 178.15 177.56 3k1s h HIS 77 N 0.07 0.42 -0.81 1.37 2.76 -0.37 -1.71 115.15 116.88 3k1s h HIS 77 Ca 0.18 0.03 -0.01 0.00 -2.20 0.00 0.00 60.37 58.37 3k1s h HIS 77 Cb 0.26 -0.09 -0.04 0.00 1.55 0.00 0.00 27.41 29.09 3k1s h HIS 77 CO -0.27 0.09 0.45 0.00 -1.30 0.00 0.00 177.93 176.89 3k1s h ALA 78 N 1.46 1.03 -0.27 5.26 0.00 0.95 -1.70 119.26 125.98 3k1s h ALA 78 Ca 0.34 -0.12 -0.10 0.00 0.00 0.00 0.00 54.91 55.03 3k1s h ALA 78 Cb 0.45 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3k1s h ALA 78 CO -0.34 0.54 -0.25 1.96 0.00 0.00 0.00 179.25 181.16 3k1s h GLN 79 N 1.12 0.52 -0.78 0.00 4.20 -0.62 -2.82 115.11 116.73 3k1s h GLN 79 Ca 0.28 -0.20 -0.04 0.00 0.06 0.00 0.00 58.65 58.76 3k1s h GLN 79 Cb 0.02 -0.03 -0.03 0.00 0.30 0.00 0.00 27.48 27.74 3k1s h GLN 79 CO -0.05 0.73 0.34 -0.44 -0.67 0.00 0.00 178.83 178.75 3k1s h ASP 80 N 0.46 1.05 -0.68 1.46 3.32 -0.83 -2.96 116.42 118.23 3k1s h ASP 80 Ca 0.07 -0.16 -0.00 0.00 0.02 0.00 0.00 57.03 56.96 3k1s h ASP 80 Cb 0.68 -0.27 -0.03 0.00 0.22 0.00 0.00 39.33 39.93 3k1s h ASP 80 CO 0.05 0.91 0.41 0.45 -1.72 0.00 0.00 179.24 179.35 3k1s h HIS 81 N 1.11 0.90 0.00 4.55 3.86 -1.11 -1.89 115.15 122.56 3k1s h HIS 81 Ca 0.26 -0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.47 3k1s h HIS 81 Cb 0.17 -0.30 0.00 0.00 1.06 0.00 0.00 27.41 28.35 3k1s h HIS 81 CO 0.02 0.61 0.00 -0.11 0.86 0.00 0.00 177.93 179.30 3k1s n LEU 82 N -4.56 0.73 0.00 2.43 7.94 -1.08 -1.01 117.00 121.45 3k1s n LEU 82 Ca 0.06 -0.36 0.00 0.00 -1.11 0.00 0.00 56.01 54.59 3k1s n LEU 82 Cb 0.05 -0.20 0.00 0.00 0.53 0.00 0.00 43.42 43.80 3k1s n LEU 82 CO 0.37 0.14 0.00 0.59 -1.11 0.00 0.00 177.39 177.38 3k1s n ASN 84 N 0.50 0.00 -0.10 1.96 3.02 -0.71 -0.52 115.26 119.40 3k1s n ASN 84 Ca 0.00 0.00 -0.09 0.00 -0.03 0.00 0.00 54.58 54.46 3k1s n ASN 84 Cb 0.14 0.00 -0.02 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 0.42 -0.42 5.41 0.00 -1.30 0.13 119.26 123.50 3k1s h ALA 85 Ca 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 54.91 54.89 3k1s h ALA 85 Cb 0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 17.61 3k1s h ALA 85 CO 0.00 -0.05 0.13 0.82 0.00 0.00 0.00 179.25 180.15 3k1s h ILE 86 N 0.41 0.84 -0.30 0.00 2.04 -1.06 -0.41 117.51 119.02 3k1s h ILE 86 Ca 0.12 -0.10 -0.14 0.00 1.00 0.00 0.00 64.86 65.74 3k1s h ILE 86 Cb 0.06 0.53 -0.01 0.00 -0.74 0.00 0.00 36.82 36.66 3k1s h ILE 86 CO -0.02 0.05 -0.38 0.74 0.00 0.00 0.00 178.15 178.54 3k1s h THR 87 N 0.28 1.29 -0.03 -0.27 2.02 -1.76 -1.32 112.91 113.13 3k1s h THR 87 Ca 0.20 -1.54 -0.00 0.00 0.77 0.00 0.00 66.41 65.83 3k1s h THR 87 Cb 0.21 1.46 -0.00 0.00 -1.74 0.00 0.00 68.15 68.08 3k1s h THR 87 CO -0.22 0.50 0.01 0.58 0.37 0.00 0.00 175.52 176.76 3k1s h VAL 88 N 0.59 1.17 -0.48 3.16 2.07 -0.73 -1.42 116.25 120.61 3k1s h VAL 88 Ca 0.05 -0.50 0.09 0.00 0.82 0.00 0.00 66.70 67.17 3k1s h VAL 88 Cb 0.91 1.44 -0.08 0.00 -1.52 0.00 0.00 31.29 32.05 3k1s h VAL 88 CO 0.08 0.13 0.00 0.50 0.02 0.00 0.00 177.57 178.31 3k1s h LYS 89 N -0.15 0.12 -0.69 1.57 3.64 -1.00 0.40 116.57 120.46 3k1s h LYS 89 Ca 0.01 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 3k1s h LYS 89 Cb 0.21 -0.03 -0.03 0.00 -0.41 0.00 0.00 32.23 31.97 3k1s h LYS 89 CO -0.00 0.08 0.35 1.49 -2.27 0.00 0.00 179.45 179.09 3k1s h GLU 90 N 0.12 0.99 0.00 1.90 4.81 -1.04 -2.20 114.58 119.15 3k1s h GLU 90 Ca 0.24 -0.14 -0.15 0.00 -0.13 0.00 0.00 59.36 59.18 3k1s h GLU 90 Cb 0.35 -0.18 -0.02 0.00 0.63 0.00 0.00 28.75 29.53 3k1s h GLU 90 CO -0.39 0.77 -0.92 -0.07 -0.73 0.00 0.00 179.01 177.66 3k1s h LEU 91 N 0.96 0.00 -1.33 1.64 3.38 -1.00 -3.00 115.31 115.96 3k1s h LEU 91 Ca 0.24 0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.22 3k1s h LEU 91 Cb 0.09 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.81 3k1s h LEU 91 CO -0.03 0.65 0.45 0.00 0.09 0.00 0.00 178.44 179.60 3k1s h ALA 92 N 1.35 1.51 -0.55 1.53 0.00 -0.05 -0.94 119.26 122.11 3k1s h ALA 92 Ca -0.07 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.74 3k1s h ALA 92 Cb 1.55 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 19.04 3k1s h ALA 92 CO 0.07 0.45 0.10 0.00 0.00 0.00 0.00 179.25 179.87 3k1s h ALA 93 N 1.57 1.14 -0.65 0.00 0.00 -1.26 0.77 119.26 120.83 3k1s h ALA 93 Ca 0.25 -0.23 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 3k1s h ALA 93 Cb -0.11 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.44 3k1s h ALA 93 CO -0.05 0.57 0.11 0.93 0.00 0.00 0.00 179.25 180.80 3k1s h GLU 94 N 0.82 1.06 -0.49 0.00 4.39 -1.29 -1.89 114.58 117.20 3k1s h GLU 94 Ca 0.17 -0.28 -0.06 0.00 0.34 0.00 0.00 59.36 59.54 3k1s h GLU 94 Cb 0.36 -0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 28.86 3k1s h GLU 94 CO 0.01 0.97 0.07 0.74 -1.16 0.00 0.00 179.01 179.64 3k1s h PHE 95 N 1.00 0.87 -0.64 4.33 0.04 -0.56 -1.43 116.94 120.54 3k1s h PHE 95 Ca 0.20 -0.13 0.04 0.00 2.80 0.00 0.00 57.97 60.89 3k1s h PHE 95 Cb 0.43 -0.24 -0.05 0.00 2.20 0.00 0.00 35.95 38.29 3k1s h PHE 95 CO 0.03 0.80 0.38 0.82 -0.60 0.00 0.00 178.31 179.74 3k1s h ILE 96 N 0.69 1.02 -0.56 -0.55 2.04 -0.73 -0.86 117.51 118.56 3k1s h ILE 96 Ca 0.15 -0.25 0.02 0.00 1.00 0.00 0.00 64.86 65.78 3k1s h ILE 96 Cb 0.41 0.24 -0.03 0.00 -0.74 0.00 0.00 36.82 36.70 3k1s h ILE 96 CO 0.01 0.13 0.35 0.44 0.00 0.00 0.00 178.15 179.08 3k1s h ASP 97 N 0.72 0.58 -0.60 1.72 3.32 -1.17 -0.47 116.42 120.53 3k1s h ASP 97 Ca 0.27 -0.00 0.04 0.00 0.02 0.00 0.00 57.03 57.36 3k1s h ASP 97 Cb 0.10 -0.13 -0.05 0.00 0.22 0.00 0.00 39.33 39.47 3k1s h ASP 97 CO -0.14 0.41 0.34 -0.07 -1.72 0.00 0.00 179.24 178.06 3k1s h LEU 98 N 0.69 0.52 -0.29 1.55 3.38 -0.59 0.10 115.31 120.68 3k1s h LEU 98 Ca 0.22 0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.15 3k1s h LEU 98 Cb -0.02 -0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 3k1s h LEU 98 CO -0.08 0.35 -0.03 1.88 0.09 0.00 0.00 178.44 180.66 3k1s h TYR 99 N 0.65 0.59 -1.00 1.13 0.05 -0.85 -1.35 116.97 116.19 3k1s h TYR 99 Ca 0.26 -0.11 0.06 0.00 0.05 0.00 0.00 58.73 58.98 3k1s h TYR 99 Cb 0.11 -0.15 -0.07 0.00 1.01 0.00 0.00 36.73 37.63 3k1s h TYR 99 CO -0.07 0.69 0.65 0.87 -1.05 0.00 0.00 178.16 179.25 3k1s h LYS 100 N 0.31 1.15 0.22 4.88 1.57 -0.88 -1.45 116.57 122.37 3k1s h LYS 100 Ca 0.08 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 3k1s h LYS 100 Cb 0.48 -0.26 -0.01 0.00 0.08 0.00 0.00 32.23 32.51 3k1s h LYS 100 CO 0.02 0.76 -0.19 -0.22 -0.57 0.00 0.00 179.45 179.25 3k1s h LYS 101 N 1.18 -0.41 -0.73 3.15 3.64 -0.46 -1.86 116.57 121.08 3k1s h LYS 101 Ca 0.42 0.03 0.04 0.00 -1.27 0.00 0.00 60.65 59.87 3k1s h LYS 101 Cb 0.14 0.09 -0.04 0.00 -0.41 0.00 0.00 32.23 32.01 3k1s h LYS 101 CO -0.16 -0.28 0.48 -0.07 -2.27 0.00 0.00 179.45 177.16 3k1s h LEU 102 N -0.43 0.76 0.46 5.20 3.38 -0.84 -2.31 115.31 121.53 3k1s h LEU 102 Ca -0.01 -0.01 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 3k1s h LEU 102 Cb 0.39 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.97 3k1s h LEU 102 CO -0.03 0.52 -0.23 -0.33 0.09 0.00 0.00 178.44 178.47 3k1s h GLU 103 N 0.88 -0.60 -0.94 1.13 5.08 -1.08 -3.25 114.58 115.80 3k1s h GLU 103 Ca 0.29 0.04 0.11 0.00 -1.00 0.00 0.00 59.36 58.80 3k1s h GLU 103 Cb 0.07 0.14 -0.08 0.00 0.50 0.00 0.00 28.75 29.38 3k1s h GLU 103 CO -0.09 -0.40 0.57 0.00 -1.00 0.00 0.00 179.01 178.10 3k1s h ALA 104 N -0.08 1.38 0.00 3.43 0.00 -0.79 0.33 119.26 123.53 3k1s h ALA 104 Ca -0.06 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.87 3k1s h ALA 104 Cb 0.48 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.08 3k1s h ALA 104 CO 0.10 0.20 0.00 0.36 0.00 0.00 0.00 179.25 179.91 3k1s n LYS 105 N -4.66 0.09 0.00 0.00 2.85 -1.03 -5.13 118.16 110.28 3k1s n LYS 105 Ca 0.17 0.18 0.00 0.00 -1.05 0.00 0.00 58.31 57.60 3k1s n LYS 105 Cb 0.31 -1.50 0.00 0.00 -0.65 0.00 0.00 35.03 33.19 3k1s n LYS 105 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76