#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 0.00 0.00 1.09 1.03 -2.07 0.61 112.91 113.57 3k1s h THR 4 Ca 0.00 0.00 -0.28 0.00 -0.01 0.00 0.00 66.41 66.12 3k1s h THR 4 Cb 0.00 0.56 -0.05 0.00 -1.07 0.00 0.00 68.15 67.59 3k1s h THR 4 CO 0.00 0.00 -1.81 0.00 -0.01 0.00 0.00 175.52 173.70 3k1s n ALA 5 N -1.83 1.59 0.96 0.00 0.00 -1.26 -4.08 120.51 115.89 3k1s n ALA 5 Ca -0.02 -0.85 0.13 0.00 0.00 0.00 0.00 53.44 52.70 3k1s n ALA 5 Cb 0.48 -0.73 0.57 0.00 0.00 0.00 0.00 19.45 19.77 3k1s n ALA 5 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3k1s n GLU 6 N -2.94 0.07 0.05 0.00 1.02 0.20 -2.99 120.64 116.05 3k1s n GLU 6 Ca -0.19 0.05 0.11 0.00 -0.02 0.00 0.00 57.16 57.12 3k1s n GLU 6 Cb 1.03 -1.50 -0.01 0.00 -0.02 0.00 0.00 31.44 30.95 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 -1.46 0.46 -0.19 3.49 6.02 -0.59 -4.51 117.38 120.60 3k1s n GLN 7 Ca 0.07 0.01 0.00 0.00 -0.01 0.00 0.00 57.00 57.08 3k1s n GLN 7 Cb 0.28 -1.67 0.10 0.00 1.02 0.00 0.00 30.24 29.98 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 0.00 0.66 -0.60 5.09 2.04 -1.69 -0.68 117.51 122.32 3k1s h ILE 8 Ca 0.00 -0.09 -0.03 0.00 1.00 0.00 0.00 64.86 65.74 3k1s h ILE 8 Cb 0.87 0.37 -0.03 0.00 -0.74 0.00 0.00 36.82 37.29 3k1s h ILE 8 CO 0.00 0.05 0.26 -0.65 0.00 0.00 0.00 178.15 177.80 3k1s h PRO 9 N 0.27 0.89 -0.79 2.37 0.11 -1.81 0.59 132.00 133.62 3k1s h PRO 9 Ca 0.31 -0.15 -0.01 0.00 0.11 0.00 0.00 66.00 66.25 3k1s h PRO 9 Cb 0.45 -0.15 -0.04 0.00 0.11 0.00 0.00 31.00 31.37 3k1s h PRO 9 CO -0.39 0.75 0.45 0.74 -0.21 0.00 0.00 178.00 179.33 3k1s h PHE 10 N 0.83 1.07 -0.48 0.65 0.04 -1.67 -1.24 116.94 116.14 3k1s h PHE 10 Ca 0.20 -0.02 -0.12 0.00 2.80 0.00 0.00 57.97 60.83 3k1s h PHE 10 Cb 0.18 -0.34 -0.01 0.00 2.20 0.00 0.00 35.95 37.97 3k1s h PHE 10 CO 0.01 0.74 -0.19 1.96 -0.60 0.00 0.00 178.31 180.23 3k1s h GLN 11 N 1.09 0.97 -0.47 1.51 1.08 -0.64 -2.42 115.11 116.23 3k1s h GLN 11 Ca 0.28 -0.41 -0.03 0.00 -1.45 0.00 0.00 58.65 57.04 3k1s h GLN 11 Cb 0.01 -0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 27.38 3k1s h GLN 11 CO -0.05 1.08 0.18 -0.07 -0.95 0.00 0.00 178.83 179.02 3k1s h LEU 12 N 0.82 0.65 -0.82 1.46 3.38 0.41 -2.31 115.31 118.90 3k1s h LEU 12 Ca 0.11 -0.17 -0.06 0.00 0.09 0.00 0.00 57.88 57.84 3k1s h LEU 12 Cb 0.76 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.32 3k1s h LEU 12 CO 0.06 0.64 0.15 0.40 0.09 0.00 0.00 178.44 179.78 3k1s h ILE 13 N 0.61 1.25 0.58 1.22 2.04 -1.21 0.59 117.51 122.60 3k1s h ILE 13 Ca 0.15 -0.94 -0.03 0.00 1.00 0.00 0.00 64.86 65.05 3k1s h ILE 13 Cb 0.20 0.59 0.01 0.00 -0.74 0.00 0.00 36.82 36.88 3k1s h ILE 13 CO -0.01 0.36 -0.28 0.25 0.00 0.00 0.00 178.15 178.47 3k1s h LEU 14 N 0.98 -0.66 -0.72 1.44 5.85 -1.32 0.83 115.31 121.71 3k1s h LEU 14 Ca 0.21 -0.04 -0.07 0.00 0.84 0.00 0.00 57.88 58.82 3k1s h LEU 14 Cb 0.36 0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 3k1s h LEU 14 CO 0.00 -0.33 0.16 0.78 -0.34 0.00 0.00 178.44 178.71 3k1s h ASN 15 N -1.00 1.08 -0.50 1.25 2.35 -1.43 -1.39 115.58 115.93 3k1s h ASN 15 Ca -0.08 -0.23 -0.03 0.00 -0.55 0.00 0.00 56.30 55.41 3k1s h ASN 15 Cb 0.66 -0.29 -0.02 0.00 0.05 0.00 0.00 38.32 38.72 3k1s h ASN 15 CO 0.13 1.04 0.21 0.28 -1.65 0.00 0.00 177.43 177.44 3k1s h SER 16 N 1.08 0.69 -0.55 5.81 0.02 -0.92 -1.24 113.55 118.43 3k1s h SER 16 Ca 0.22 -0.16 -0.02 0.00 -0.84 0.00 0.00 61.79 60.99 3k1s h SER 16 Cb 0.38 -0.18 -0.02 0.00 0.14 0.00 0.00 62.40 62.72 3k1s h SER 16 CO 0.00 0.65 0.26 1.23 -1.14 0.00 0.00 176.83 177.84 3k1s h GLY 17 N 0.67 0.84 0.97 -3.77 0.00 -0.54 -1.55 103.07 99.69 3k1s h GLY 17 Ca 0.17 -0.42 -0.04 0.00 0.00 0.00 0.00 47.33 47.04 3k1s h GLY 17 CO -0.02 0.40 0.16 3.43 0.00 0.00 0.00 176.54 180.51 3k1s h ASN 18 N 0.74 0.73 -0.42 0.19 2.35 -1.18 -1.68 115.58 116.30 3k1s h ASN 18 Ca 0.19 -0.20 0.03 0.00 -0.55 0.00 0.00 56.30 55.76 3k1s h ASN 18 Cb 0.12 -0.19 -0.03 0.00 0.05 0.00 0.00 38.32 38.26 3k1s h ASN 18 CO -0.02 0.74 0.22 0.00 -1.65 0.00 0.00 177.43 176.72 3k1s h ALA 19 N 1.02 0.53 -0.68 -0.83 0.00 -0.97 0.20 119.26 118.53 3k1s h ALA 19 Ca 0.16 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 3k1s h ALA 19 Cb 0.27 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3k1s h ALA 19 CO -0.01 -0.13 0.34 -0.09 0.00 0.00 0.00 179.25 179.37 3k1s h ARG 20 N 0.45 0.96 -0.34 0.00 2.43 -1.22 -1.19 114.38 115.46 3k1s h ARG 20 Ca 0.18 -0.13 -0.01 0.00 -0.81 0.00 0.00 59.98 59.21 3k1s h ARG 20 Cb 0.07 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 29.42 3k1s h ARG 20 CO -0.11 0.75 0.17 0.77 -1.51 0.00 0.00 179.97 180.03 3k1s h SER 21 N 0.94 0.45 -0.64 -3.80 0.02 -0.63 -2.57 113.55 107.30 3k1s h SER 21 Ca 0.23 -0.12 0.05 0.00 -0.84 0.00 0.00 61.79 61.11 3k1s h SER 21 Cb 0.09 -0.12 -0.05 0.00 0.14 0.00 0.00 62.40 62.46 3k1s h SER 21 CO -0.03 0.45 0.37 -0.26 -1.14 0.00 0.00 176.83 176.21 3k1s h PHE 22 N 0.42 0.67 0.00 3.45 0.04 -0.40 0.26 116.94 121.39 3k1s h PHE 22 Ca 0.12 0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.91 3k1s h PHE 22 Cb 0.11 -0.21 0.00 0.00 2.20 0.00 0.00 35.95 38.06 3k1s h PHE 22 CO -0.02 0.34 0.00 0.00 -0.60 0.00 0.00 178.31 178.03 3k1s n ALA 23 N -2.34 1.26 0.00 2.45 0.00 -0.47 -0.52 120.51 120.89 3k1s n ALA 23 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.51 3k1s n ALA 23 Cb 0.15 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.60 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 0.39 0.00 -0.12 0.00 1.02 0.93 -1.52 120.64 121.34 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 0.04 0.00 0.02 0.00 -0.02 0.00 0.00 31.44 31.48 3k1s n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3k1s h ALA 26 N 0.00 0.49 -0.55 0.62 0.00 -1.03 -1.98 119.26 116.81 3k1s h ALA 26 Ca 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 3k1s h ALA 26 Cb 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 3k1s h ALA 26 CO 0.00 -0.18 0.19 1.25 0.00 0.00 0.00 179.25 180.51 3k1s h LEU 27 N 0.39 0.79 -1.03 0.00 6.46 -1.54 -0.93 115.31 119.45 3k1s h LEU 27 Ca 0.17 -0.20 0.01 0.00 -0.12 0.00 0.00 57.88 57.75 3k1s h LEU 27 Cb 0.09 -0.21 -0.05 0.00 -0.73 0.00 0.00 40.66 39.76 3k1s h LEU 27 CO -0.13 0.77 0.66 1.56 -0.62 0.00 0.00 178.44 180.68 3k1s h GLN 28 N 0.76 1.29 -0.04 1.25 4.20 -1.81 -0.71 115.11 120.05 3k1s h GLN 28 Ca 0.18 -0.08 -0.00 0.00 0.06 0.00 0.00 58.65 58.81 3k1s h GLN 28 Cb 0.26 -0.29 -0.00 0.00 0.30 0.00 0.00 27.48 27.74 3k1s h GLN 28 CO -0.01 0.86 0.02 0.74 -0.67 0.00 0.00 178.83 179.76 3k1s h PHE 29 N 1.33 0.06 -0.70 2.96 0.04 -0.85 -2.72 116.94 117.07 3k1s h PHE 29 Ca 0.37 -0.00 0.01 0.00 2.80 0.00 0.00 57.97 61.15 3k1s h PHE 29 Cb -0.14 -0.02 -0.04 0.00 2.20 0.00 0.00 35.95 37.95 3k1s h PHE 29 CO -0.00 0.21 0.46 0.00 -0.60 0.00 0.00 178.31 178.38 3k1s h ALA 30 N 0.85 1.53 -0.28 2.45 0.00 -0.93 -0.12 119.26 122.77 3k1s h ALA 30 Ca 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 54.91 54.90 3k1s h ALA 30 Cb 0.17 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 3k1s h ALA 30 CO -0.00 0.42 0.19 -0.22 0.00 0.00 0.00 179.25 179.64 3k1s h LYS 31 N 0.92 0.29 -0.25 0.00 3.64 -0.91 -0.93 116.57 119.33 3k1s h LYS 31 Ca 0.26 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.63 3k1s h LYS 31 Cb -0.06 -0.07 0.00 0.00 -0.41 0.00 0.00 32.23 31.69 3k1s h LYS 31 CO -0.06 0.19 0.00 1.04 -2.27 0.00 0.00 179.45 178.35 3k1s n GLN 32 N -4.49 2.00 -0.99 1.90 6.02 -0.57 -4.91 117.38 116.32 3k1s n GLN 32 Ca 0.02 -1.50 0.00 0.00 -0.01 0.00 0.00 57.00 55.50 3k1s n GLN 32 Cb 0.13 -1.43 0.00 0.00 1.02 0.00 0.00 30.24 29.96 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 1.25 0.73 3.75 1.08 0.00 -0.35 -5.09 105.19 106.56 3k1s n GLY 33 Ca 0.17 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.79 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 -0.05 4.65 0.00 1.61 1.02 -0.16 -4.96 119.74 121.86 3k1s s LYS 34 Ca 0.00 1.30 0.00 0.00 0.02 0.00 0.00 55.97 57.29 3k1s s LYS 34 Cb 0.00 -3.33 0.00 0.00 -0.52 0.00 0.00 37.83 33.98 3k1s s LYS 34 CO 0.00 0.35 0.00 0.00 -0.92 0.00 0.00 175.35 174.78 3k1s n ALA 36 N 2.33 0.00 -0.02 5.17 0.00 -1.26 -2.09 120.51 124.64 3k1s n ALA 36 Ca -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 53.44 53.41 3k1s n ALA 36 Cb 0.49 0.00 0.24 0.00 0.00 0.00 0.00 19.45 20.18 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 0.58 -0.35 0.00 3.07 -1.96 -2.20 114.58 113.72 3k1s h GLU 37 Ca 0.00 -0.15 -0.12 0.00 -0.50 0.00 0.00 59.36 58.59 3k1s h GLU 37 Cb 0.00 -0.07 -0.01 0.00 -0.84 0.00 0.00 28.75 27.83 3k1s h GLU 37 CO 0.00 0.65 -0.25 0.00 -1.40 0.00 0.00 179.01 178.02 3k1s h ALA 38 N 1.39 0.50 -0.46 3.43 0.00 -1.66 -1.95 119.26 120.51 3k1s h ALA 38 Ca 0.11 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.63 3k1s h ALA 38 Cb 0.44 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 3k1s h ALA 38 CO 0.02 0.49 0.27 -0.44 0.00 0.00 0.00 179.25 179.59 3k1s h ASP 39 N 0.56 0.55 -0.50 0.00 3.32 -1.81 -3.00 116.42 115.55 3k1s h ASP 39 Ca 0.07 -0.06 -0.03 0.00 0.02 0.00 0.00 57.03 57.03 3k1s h ASP 39 Cb 0.81 -0.14 -0.02 0.00 0.22 0.00 0.00 39.33 40.20 3k1s h ASP 39 CO 0.07 0.45 0.21 -0.08 -1.72 0.00 0.00 179.24 178.17 3k1s h GLU 40 N 0.61 0.73 -1.87 3.56 4.81 -1.36 -2.08 114.58 118.98 3k1s h GLU 40 Ca 0.16 -0.13 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 3k1s h GLU 40 Cb 0.01 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 29.26 3k1s h GLU 40 CO -0.03 0.64 0.00 0.00 -0.73 0.00 0.00 179.01 178.89 3k1s n ALA 41 N -2.33 1.71 0.00 2.92 0.00 -0.74 -2.03 120.51 120.04 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 0.14 -1.16 0.00 0.00 0.00 0.00 0.00 19.45 18.44 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 1.11 0.00 0.00 0.00 0.31 -0.78 -0.83 118.33 118.14 3k1s n VAL 43 Ca 0.00 0.00 -0.06 0.00 -0.01 0.00 0.00 64.34 64.27 3k1s n VAL 43 Cb 0.08 0.00 0.12 0.00 -0.91 0.00 0.00 33.84 33.13 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 0.53 -0.79 5.55 1.57 -1.70 -1.94 116.57 119.80 3k1s h LYS 44 Ca 0.00 -0.26 -0.05 0.00 -1.87 0.00 0.00 60.65 58.47 3k1s h LYS 44 Cb 0.00 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.28 3k1s h LYS 44 CO 0.00 0.84 0.31 0.00 -0.57 0.00 0.00 179.45 180.02 3k1s h ALA 45 N 1.14 1.02 -0.42 3.86 0.00 -1.26 -0.27 119.26 123.33 3k1s h ALA 45 Ca 0.04 -0.20 -0.04 0.00 0.00 0.00 0.00 54.91 54.71 3k1s h ALA 45 Cb 0.88 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 18.34 3k1s h ALA 45 CO 0.07 0.65 0.11 -0.22 0.00 0.00 0.00 179.25 179.86 3k1s h LYS 46 N 1.14 0.67 -0.70 0.00 3.64 -1.78 -1.93 116.57 117.61 3k1s h LYS 46 Ca 0.26 -0.16 -0.03 0.00 -1.27 0.00 0.00 60.65 59.45 3k1s h LYS 46 Cb 0.22 -0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 31.92 3k1s h LYS 46 CO -0.02 0.68 0.32 0.93 -2.27 0.00 0.00 179.45 179.09 3k1s h GLU 47 N 0.54 1.02 -0.23 1.90 4.39 -1.13 -1.36 114.58 119.71 3k1s h GLU 47 Ca 0.13 -0.16 -0.07 0.00 0.34 0.00 0.00 59.36 59.60 3k1s h GLU 47 Cb 0.31 -0.18 -0.01 0.00 -0.10 0.00 0.00 28.75 28.76 3k1s h GLU 47 CO 0.00 0.81 -0.16 0.00 -1.16 0.00 0.00 179.01 178.50 3k1s h ALA 48 N 1.15 1.30 -0.39 3.43 0.00 -0.93 -2.05 119.26 121.77 3k1s h ALA 48 Ca 0.24 -0.27 -0.14 0.00 0.00 0.00 0.00 54.91 54.74 3k1s h ALA 48 Cb 0.14 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3k1s h ALA 48 CO -0.03 0.47 -0.29 0.82 0.00 0.00 0.00 179.25 180.22 3k1s h ILE 49 N 0.36 1.28 -0.48 0.00 2.04 -1.04 -1.97 117.51 117.70 3k1s h ILE 49 Ca 0.07 -1.46 0.08 0.00 1.00 0.00 0.00 64.86 64.55 3k1s h ILE 49 Cb 0.50 1.34 -0.07 0.00 -0.74 0.00 0.00 36.82 37.85 3k1s h ILE 49 CO 0.03 0.49 0.09 0.78 0.00 0.00 0.00 178.15 179.54 3k1s h ASN 50 N 0.71 -0.01 -0.98 1.72 2.35 -0.82 0.18 115.58 118.72 3k1s h ASN 50 Ca 0.07 0.09 0.00 0.00 -0.55 0.00 0.00 56.30 55.92 3k1s h ASN 50 Cb 0.87 0.12 -0.05 0.00 0.05 0.00 0.00 38.32 39.32 3k1s h ASN 50 CO 0.08 0.02 0.63 -0.33 -1.65 0.00 0.00 177.43 176.18 3k1s h GLU 51 N 0.22 1.31 -0.65 0.81 4.39 -1.27 -1.73 114.58 117.66 3k1s h GLU 51 Ca 0.24 -0.09 -0.05 0.00 0.34 0.00 0.00 59.36 59.80 3k1s h GLU 51 Cb 0.32 -0.29 -0.03 0.00 -0.10 0.00 0.00 28.75 28.65 3k1s h GLU 51 CO -0.32 0.88 0.21 0.00 -1.16 0.00 0.00 179.01 178.62 3k1s h ALA 52 N 1.36 1.14 -0.55 3.43 0.00 -0.50 -3.03 119.26 121.10 3k1s h ALA 52 Ca 0.36 -0.20 -0.07 0.00 0.00 0.00 0.00 54.91 55.00 3k1s h ALA 52 Cb -0.12 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.39 3k1s h ALA 52 CO -0.07 0.60 0.07 0.45 0.00 0.00 0.00 179.25 180.30 3k1s h HIS 53 N 0.96 0.93 -0.80 0.00 3.86 0.20 -2.43 115.15 117.87 3k1s h HIS 53 Ca 0.21 -0.11 0.17 0.00 -1.16 0.00 0.00 60.37 59.48 3k1s h HIS 53 Cb 0.27 -0.26 -0.15 0.00 1.06 0.00 0.00 27.41 28.33 3k1s h HIS 53 CO 0.02 0.81 -0.16 1.25 0.86 0.00 0.00 177.93 180.71 3k1s h HIS 54 N 0.83 -0.36 -0.11 2.45 6.17 -1.30 0.40 115.15 123.24 3k1s h HIS 54 Ca 0.17 0.07 -0.06 0.00 0.71 0.00 0.00 60.37 61.26 3k1s h HIS 54 Cb 0.39 0.28 -0.00 0.00 2.52 0.00 0.00 27.41 30.61 3k1s h HIS 54 CO 0.02 -0.34 -0.17 0.74 0.71 0.00 0.00 177.93 178.90 3k1s h PHE 55 N 0.01 0.38 0.09 5.26 0.04 -1.59 -2.71 116.94 118.42 3k1s h PHE 55 Ca 0.40 -0.13 0.02 0.00 2.80 0.00 0.00 57.97 61.06 3k1s h PHE 55 Cb 0.64 -0.07 -0.04 0.00 2.20 0.00 0.00 35.95 38.67 3k1s h PHE 55 CO -0.60 0.77 -0.28 0.37 -0.60 0.00 0.00 178.31 177.96 3k1s h GLN 56 N -0.12 -0.46 -0.28 1.51 5.75 -0.80 0.66 115.11 121.37 3k1s h GLN 56 Ca 0.01 0.03 0.02 0.00 -0.15 0.00 0.00 58.65 58.56 3k1s h GLN 56 Cb 0.73 0.11 -0.02 0.00 1.07 0.00 0.00 27.48 29.36 3k1s h GLN 56 CO 0.04 -0.31 0.13 1.15 -2.65 0.00 0.00 178.83 177.19 3k1s h THR 57 N -0.48 0.98 -1.00 2.39 2.02 -0.33 0.13 112.91 116.61 3k1s h THR 57 Ca 0.04 -0.09 0.09 0.00 0.77 0.00 0.00 66.41 67.22 3k1s h THR 57 Cb 0.52 0.68 -0.08 0.00 -1.74 0.00 0.00 68.15 67.54 3k1s h THR 57 CO -0.19 0.05 0.64 -0.08 0.37 0.00 0.00 175.52 176.32 3k1s h GLU 58 N 0.27 1.06 -0.31 6.66 4.57 -1.33 -0.70 114.58 124.80 3k1s h GLU 58 Ca 0.12 -0.06 -0.03 0.00 -1.18 0.00 0.00 59.36 58.20 3k1s h GLU 58 Cb 0.05 -0.24 -0.01 0.00 -0.16 0.00 0.00 28.75 28.39 3k1s h GLU 58 CO -0.09 0.70 0.08 1.25 -1.18 0.00 0.00 179.01 179.77 3k1s h LEU 59 N 1.09 0.47 -0.12 1.64 5.85 0.54 0.24 115.31 125.01 3k1s h LEU 59 Ca 0.46 -0.23 -0.04 0.00 0.84 0.00 0.00 57.88 58.91 3k1s h LEU 59 Cb 0.32 -0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.23 3k1s h LEU 59 CO -0.21 0.57 -0.09 0.40 -0.34 0.00 0.00 178.44 178.77 3k1s h ILE 60 N 0.34 1.34 -0.46 4.05 1.08 -0.44 -3.16 117.51 120.26 3k1s h ILE 60 Ca 0.10 -1.19 -0.12 0.00 -0.39 0.00 0.00 64.86 63.26 3k1s h ILE 60 Cb 0.28 1.87 -0.02 0.00 -3.07 0.00 0.00 36.82 35.89 3k1s h ILE 60 CO 0.00 0.34 -0.17 -0.61 -0.69 0.00 0.00 178.15 177.02 3k1s h GLN 61 N -0.11 0.90 -0.77 2.37 5.75 -1.15 -1.61 115.11 120.48 3k1s h GLN 61 Ca 0.02 -0.35 0.18 0.00 -0.15 0.00 0.00 58.65 58.35 3k1s h GLN 61 Cb 0.58 -0.05 -0.12 0.00 1.07 0.00 0.00 27.48 28.97 3k1s h GLN 61 CO 0.02 0.99 0.19 1.03 -2.65 0.00 0.00 178.83 178.42 3k1s h SER 62 N 0.79 0.00 0.13 -0.69 0.87 -0.99 0.49 113.55 114.15 3k1s h SER 62 Ca 0.12 0.16 -0.19 0.00 -1.23 0.00 0.00 61.79 60.65 3k1s h SER 62 Cb 0.71 0.22 -0.00 0.00 -0.44 0.00 0.00 62.40 62.88 3k1s h SER 62 CO 0.05 -0.06 -0.71 -0.08 -0.53 0.00 0.00 176.83 175.50 3k1s h GLU 63 N 0.26 0.52 -0.31 2.24 4.81 -1.43 -0.57 114.58 120.10 3k1s h GLU 63 Ca 0.45 -0.40 -0.10 0.00 -0.13 0.00 0.00 59.36 59.18 3k1s h GLU 63 Cb 0.80 0.08 -0.01 0.00 0.63 0.00 0.00 28.75 30.24 3k1s h GLU 63 CO -0.55 1.03 -0.22 0.00 -0.73 0.00 0.00 179.01 178.54 3k1s h ALA 64 N 0.86 1.04 -0.01 2.92 0.00 -0.16 -2.80 119.26 121.11 3k1s h ALA 64 Ca -0.03 -0.34 0.00 0.00 0.00 0.00 0.00 54.91 54.54 3k1s h ALA 64 Cb 1.29 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3k1s h ALA 64 CO 0.13 0.58 0.00 2.89 0.00 0.00 0.00 179.25 182.85 3k1s n ARG 65 N -4.13 1.32 0.00 0.00 1.85 0.01 -4.91 116.66 110.81 3k1s n ARG 65 Ca 0.00 -0.47 0.00 0.00 -1.00 0.00 0.00 57.85 56.38 3k1s n ARG 65 Cb 0.40 -1.48 0.00 0.00 -1.05 0.00 0.00 32.46 30.33 3k1s n ARG 65 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3k1s n GLY 66 N 1.08 0.92 3.46 2.89 0.00 -1.06 -5.06 105.19 107.42 3k1s n GLY 66 Ca 0.21 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.80 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 -0.56 3.30 0.21 1.61 2.02 -0.23 -5.00 118.70 120.06 3k1s s GLU 67 Ca 0.00 -1.15 -0.32 0.00 0.02 0.00 0.00 54.97 53.52 3k1s s GLU 67 Cb 0.00 -4.53 -0.12 0.00 0.10 0.00 0.00 34.13 29.58 3k1s s GLU 67 CO 0.00 -1.83 1.68 1.17 0.02 0.00 0.00 175.26 176.30 3k1s n LYS 68 N 7.42 2.67 -4.12 1.61 4.81 -1.26 -3.81 118.16 125.48 3k1s n LYS 68 Ca 0.08 0.96 -0.36 0.00 -0.87 0.00 0.00 58.31 58.12 3k1s n LYS 68 Cb 0.47 -2.79 -0.08 0.00 0.02 0.00 0.00 35.03 32.66 3k1s n LYS 68 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 3k1s s THR 69 N 0.95 4.92 -0.30 3.15 2.01 -1.26 -5.05 115.64 120.05 3k1s s THR 69 Ca 0.74 -0.02 -0.29 0.00 0.31 0.00 0.00 61.69 62.43 3k1s s THR 69 Cb -0.53 -3.11 -0.01 0.00 0.01 0.00 0.00 72.50 68.86 3k1s s THR 69 CO 0.36 0.61 1.44 -0.70 -0.69 0.00 0.00 174.62 175.64 3k1s s GLU 70 N -0.98 3.78 -0.38 4.92 2.56 -1.26 -4.97 118.70 122.37 3k1s s GLU 70 Ca 0.14 1.31 -0.27 0.00 0.00 0.00 0.00 54.97 56.15 3k1s s GLU 70 Cb -0.12 -3.97 0.02 0.00 2.00 0.00 0.00 34.13 32.06 3k1s s GLU 70 CO 0.03 -1.31 1.01 0.42 -0.56 0.00 0.00 175.26 174.86 3k1s s ILE 71 N 4.98 4.48 0.30 -3.70 -1.09 -1.26 -4.97 121.20 119.94 3k1s s ILE 71 Ca 0.63 1.35 0.11 0.00 -2.23 0.00 0.00 60.65 60.51 3k1s s ILE 71 Cb -0.19 -4.42 -0.05 0.00 -1.58 0.00 0.00 42.46 36.22 3k1s s ILE 71 CO 0.27 -0.62 -0.11 -0.94 -1.23 0.00 0.00 174.94 172.31 3k1s s SER 72 N 1.94 3.89 0.23 3.58 1.04 -1.26 -5.03 113.70 118.09 3k1s s SER 72 Ca 0.42 -0.98 -0.07 0.00 0.48 0.00 0.00 55.95 55.80 3k1s s SER 72 Cb -0.11 -0.45 0.26 0.00 0.10 0.00 0.00 66.02 65.82 3k1s s SER 72 CO 0.21 -0.05 1.86 0.58 0.98 0.00 0.00 173.24 176.81 3k1s h VAL 73 N 2.08 1.08 -0.92 5.02 2.07 -1.99 -1.96 116.25 121.63 3k1s h VAL 73 Ca -0.42 -0.33 -0.01 0.00 0.82 0.00 0.00 66.70 66.77 3k1s h VAL 73 Cb 1.25 0.04 -0.04 0.00 -1.52 0.00 0.00 31.29 31.02 3k1s h VAL 73 CO 0.63 0.17 0.55 0.25 0.02 0.00 0.00 177.57 179.19 3k1s h LEU 74 N 0.96 1.11 -0.27 2.57 5.85 -1.98 0.10 115.31 123.65 3k1s h LEU 74 Ca 0.33 -0.07 -0.02 0.00 0.84 0.00 0.00 57.88 58.96 3k1s h LEU 74 Cb 0.07 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 40.81 3k1s h LEU 74 CO -0.14 0.85 0.08 0.25 -0.34 0.00 0.00 178.44 179.15 3k1s h LEU 75 N 1.27 0.40 -0.12 2.25 5.85 -1.83 0.47 115.31 123.59 3k1s h LEU 75 Ca 0.33 -0.21 0.02 0.00 0.84 0.00 0.00 57.88 58.86 3k1s h LEU 75 Cb -0.05 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 40.86 3k1s h LEU 75 CO -0.06 0.50 0.00 0.40 -0.34 0.00 0.00 178.44 178.94 3k1s h ILE 76 N 0.28 0.92 -0.77 4.05 2.04 -1.01 0.86 117.51 123.88 3k1s h ILE 76 Ca 0.09 -0.02 0.01 0.00 1.00 0.00 0.00 64.86 65.95 3k1s h ILE 76 Cb 0.24 0.87 -0.04 0.00 -0.74 0.00 0.00 36.82 37.15 3k1s h ILE 76 CO -0.00 0.01 0.50 -0.74 0.00 0.00 0.00 178.15 177.92 3k1s h HIS 77 N 0.05 0.95 -0.56 1.37 2.76 -0.66 -0.79 115.15 118.27 3k1s h HIS 77 Ca 0.06 0.02 -0.00 0.00 -2.20 0.00 0.00 60.37 58.25 3k1s h HIS 77 Cb 0.06 -0.32 -0.03 0.00 1.55 0.00 0.00 27.41 28.68 3k1s h HIS 77 CO -0.13 0.58 0.33 0.00 -1.30 0.00 0.00 177.93 177.41 3k1s h ALA 78 N 1.29 0.71 -0.34 5.26 0.00 0.40 -0.65 119.26 125.94 3k1s h ALA 78 Ca 0.29 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 55.07 3k1s h ALA 78 Cb -0.08 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 3k1s h ALA 78 CO -0.08 0.20 -0.03 1.96 0.00 0.00 0.00 179.25 181.29 3k1s h GLN 79 N 0.75 0.54 -0.13 0.00 4.20 -0.47 -2.29 115.11 117.71 3k1s h GLN 79 Ca 0.20 -0.13 -0.00 0.00 0.06 0.00 0.00 58.65 58.78 3k1s h GLN 79 Cb -0.01 -0.07 -0.01 0.00 0.30 0.00 0.00 27.48 27.69 3k1s h GLN 79 CO -0.04 0.59 0.08 -0.44 -0.67 0.00 0.00 178.83 178.36 3k1s h ASP 80 N 0.51 0.16 -0.71 1.46 3.32 -0.49 -3.03 116.42 117.64 3k1s h ASP 80 Ca 0.11 -0.04 0.04 0.00 0.02 0.00 0.00 57.03 57.15 3k1s h ASP 80 Cb 0.38 -0.04 -0.05 0.00 0.22 0.00 0.00 39.33 39.85 3k1s h ASP 80 CO 0.02 0.15 0.44 0.45 -1.72 0.00 0.00 179.24 178.58 3k1s h HIS 81 N 0.15 0.81 0.00 4.55 3.86 -0.88 0.28 115.15 123.91 3k1s h HIS 81 Ca 0.05 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.28 3k1s h HIS 81 Cb 0.02 -0.26 0.00 0.00 1.06 0.00 0.00 27.41 28.23 3k1s h HIS 81 CO -0.06 0.45 0.00 -0.11 0.86 0.00 0.00 177.93 179.07 3k1s n LEU 82 N -4.68 0.01 0.00 2.43 7.94 -0.88 -0.53 117.00 121.28 3k1s n LEU 82 Ca 0.08 -0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.98 3k1s n LEU 82 Cb 0.11 -0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.06 3k1s n LEU 82 CO 0.32 0.00 0.00 -3.20 -1.11 0.00 0.00 177.39 173.40 3k1s n ASN 84 N 0.40 0.00 -0.18 1.96 5.15 0.08 -1.22 115.26 121.46 3k1s n ASN 84 Ca 0.00 0.00 -0.02 0.00 -0.60 0.00 0.00 54.58 53.96 3k1s n ASN 84 Cb 0.00 0.00 0.08 0.00 -0.53 0.00 0.00 39.78 39.33 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 0.68 -0.36 5.20 0.00 -1.05 0.13 119.26 123.86 3k1s h ALA 85 Ca 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 3k1s h ALA 85 Cb 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3k1s h ALA 85 CO 0.00 -0.18 0.16 0.82 0.00 0.00 0.00 179.25 180.05 3k1s h ILE 86 N 0.41 1.18 -0.37 0.00 2.04 -1.41 -0.46 117.51 118.89 3k1s h ILE 86 Ca 0.26 -0.53 -0.08 0.00 1.00 0.00 0.00 64.86 65.51 3k1s h ILE 86 Cb 0.27 0.86 -0.01 0.00 -0.74 0.00 0.00 36.82 37.19 3k1s h ILE 86 CO -0.24 0.19 -0.09 0.74 0.00 0.00 0.00 178.15 178.75 3k1s h THR 87 N 0.44 1.28 -0.60 -0.27 2.02 -1.75 -1.94 112.91 112.09 3k1s h THR 87 Ca 0.12 -1.16 0.02 0.00 0.77 0.00 0.00 66.41 66.16 3k1s h THR 87 Cb 0.15 1.26 -0.03 0.00 -1.74 0.00 0.00 68.15 67.80 3k1s h THR 87 CO -0.01 0.38 0.38 0.58 0.37 0.00 0.00 175.52 177.22 3k1s h VAL 88 N 0.52 1.12 0.39 3.16 2.07 -0.57 -1.39 116.25 121.55 3k1s h VAL 88 Ca 0.09 -0.26 -0.02 0.00 0.82 0.00 0.00 66.70 67.33 3k1s h VAL 88 Cb 0.60 0.28 0.00 0.00 -1.52 0.00 0.00 31.29 30.65 3k1s h VAL 88 CO 0.04 0.14 -0.19 0.50 0.02 0.00 0.00 177.57 178.08 3k1s h LYS 89 N 0.77 -0.50 -0.68 1.57 3.64 -1.06 0.24 116.57 120.54 3k1s h LYS 89 Ca 0.23 0.03 0.02 0.00 -1.27 0.00 0.00 60.65 59.67 3k1s h LYS 89 Cb -0.04 0.11 -0.04 0.00 -0.41 0.00 0.00 32.23 31.85 3k1s h LYS 89 CO -0.07 -0.31 0.45 0.93 -2.27 0.00 0.00 179.45 178.17 3k1s h GLU 90 N -0.56 0.82 0.00 1.90 5.08 -1.16 -1.98 114.58 118.67 3k1s h GLU 90 Ca -0.05 -0.05 -0.17 0.00 -1.00 0.00 0.00 59.36 58.09 3k1s h GLU 90 Cb 0.42 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.46 3k1s h GLU 90 CO 0.09 0.54 -1.06 -0.07 -1.00 0.00 0.00 179.01 177.51 3k1s h LEU 91 N 0.84 0.00 -1.10 1.33 3.38 -1.14 -3.20 115.31 115.44 3k1s h LEU 91 Ca 0.26 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.22 3k1s h LEU 91 Cb 0.01 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.72 3k1s h LEU 91 CO -0.07 0.67 0.42 0.00 0.09 0.00 0.00 178.44 179.56 3k1s h ALA 92 N 1.33 1.31 -0.39 1.53 0.00 -0.10 -1.78 119.26 121.16 3k1s h ALA 92 Ca -0.10 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 54.73 3k1s h ALA 92 Cb 1.60 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 19.06 3k1s h ALA 92 CO 0.07 0.57 0.26 0.00 0.00 0.00 0.00 179.25 180.14 3k1s h ALA 93 N 1.41 1.82 -0.05 0.00 0.00 -1.36 -0.12 119.26 120.96 3k1s h ALA 93 Ca 0.27 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 55.02 3k1s h ALA 93 Cb 0.02 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 17.69 3k1s h ALA 93 CO -0.04 0.13 -0.51 0.93 0.00 0.00 0.00 179.25 179.76 3k1s h GLU 94 N 0.43 0.43 -0.57 0.00 4.39 -1.45 -2.45 114.58 115.37 3k1s h GLU 94 Ca 0.15 -0.40 0.09 0.00 0.34 0.00 0.00 59.36 59.54 3k1s h GLU 94 Cb 0.08 0.10 -0.07 0.00 -0.10 0.00 0.00 28.75 28.76 3k1s h GLU 94 CO -0.04 1.05 0.20 0.74 -1.16 0.00 0.00 179.01 179.80 3k1s h PHE 95 N -0.04 0.35 -0.43 4.33 0.04 -0.81 -1.65 116.94 118.74 3k1s h PHE 95 Ca -0.05 0.03 0.04 0.00 2.80 0.00 0.00 57.97 60.79 3k1s h PHE 95 Cb 1.19 -0.07 -0.04 0.00 2.20 0.00 0.00 35.95 39.23 3k1s h PHE 95 CO 0.13 0.09 0.20 0.82 -0.60 0.00 0.00 178.31 178.95 3k1s h ILE 96 N 0.38 0.95 -0.80 -0.55 2.04 -1.03 0.10 117.51 118.60 3k1s h ILE 96 Ca 0.28 -0.14 0.07 0.00 1.00 0.00 0.00 64.86 66.08 3k1s h ILE 96 Cb 0.34 0.51 -0.05 0.00 -0.74 0.00 0.00 36.82 36.87 3k1s h ILE 96 CO -0.29 0.07 0.53 0.44 0.00 0.00 0.00 178.15 178.90 3k1s h ASP 97 N 0.41 0.74 -0.19 1.72 5.19 -0.98 0.25 116.42 123.55 3k1s h ASP 97 Ca 0.19 0.01 -0.08 0.00 -0.62 0.00 0.00 57.03 56.53 3k1s h ASP 97 Cb 0.11 -0.15 -0.00 0.00 0.18 0.00 0.00 39.33 39.47 3k1s h ASP 97 CO -0.14 0.47 -0.18 -0.07 -3.12 0.00 0.00 179.24 176.20 3k1s h LEU 98 N 0.84 0.49 -0.93 1.55 3.38 -0.41 0.17 115.31 120.40 3k1s h LEU 98 Ca 0.35 -0.47 -0.00 0.00 0.09 0.00 0.00 57.88 57.85 3k1s h LEU 98 Cb 0.29 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.86 3k1s h LEU 98 CO -0.13 0.86 0.58 1.88 0.09 0.00 0.00 178.44 181.72 3k1s h TYR 99 N 0.12 1.21 0.29 1.13 0.05 -0.28 -0.37 116.97 119.13 3k1s h TYR 99 Ca 0.03 0.01 -0.01 0.00 0.05 0.00 0.00 58.73 58.80 3k1s h TYR 99 Cb 0.72 -0.40 0.00 0.00 1.01 0.00 0.00 36.73 38.06 3k1s h TYR 99 CO 0.08 0.79 -0.14 0.87 -1.05 0.00 0.00 178.16 178.71 3k1s h LYS 100 N 1.28 -0.38 -0.81 4.88 1.57 -0.49 -2.68 116.57 119.94 3k1s h LYS 100 Ca 0.34 0.03 0.12 0.00 -1.87 0.00 0.00 60.65 59.26 3k1s h LYS 100 Cb -0.08 0.09 -0.08 0.00 0.08 0.00 0.00 32.23 32.23 3k1s h LYS 100 CO -0.07 -0.17 0.42 -0.22 -0.57 0.00 0.00 179.45 178.84 3k1s h LYS 101 N -0.52 0.62 -0.16 3.15 3.64 -0.75 -1.39 116.57 121.16 3k1s h LYS 101 Ca -0.04 -0.04 -0.03 0.00 -1.27 0.00 0.00 60.65 59.27 3k1s h LYS 101 Cb 0.39 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.06 3k1s h LYS 101 CO 0.07 0.41 -0.04 -0.07 -2.27 0.00 0.00 179.45 177.55 3k1s h LEU 102 N 0.64 0.21 -0.07 5.20 3.38 -0.99 -3.07 115.31 120.61 3k1s h LEU 102 Ca 0.42 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.34 3k1s h LEU 102 Cb 0.52 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.21 3k1s h LEU 102 CO -0.32 0.30 -0.03 -0.33 0.09 0.00 0.00 178.44 178.15 3k1s h GLU 103 N 0.23 0.16 -5.94 1.13 5.08 -0.91 -3.08 114.58 111.24 3k1s h GLU 103 Ca 0.05 -0.07 -0.45 0.00 -1.00 0.00 0.00 59.36 57.90 3k1s h GLU 103 Cb 0.23 -0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.41 3k1s h GLU 103 CO 0.01 0.52 1.10 0.00 -1.00 0.00 0.00 179.01 179.64 3k1s s ALA 104 N -4.56 2.18 -1.44 3.43 0.00 -1.10 -4.44 121.76 115.83 3k1s s ALA 104 Ca -0.15 -1.61 -0.01 0.00 0.00 0.00 0.00 51.96 50.19 3k1s s ALA 104 Cb 0.04 -4.48 0.01 0.00 0.00 0.00 0.00 23.12 18.69 3k1s s ALA 104 CO 0.70 -4.15 0.38 1.63 0.00 0.00 0.00 175.76 174.32 3k1s n LYS 105 N 8.97 -2.97 0.00 0.00 4.76 -1.26 -4.92 118.16 122.73 3k1s n LYS 105 Ca 0.31 0.36 0.07 0.00 -2.87 0.00 0.00 58.31 56.18 3k1s n LYS 105 Cb 0.49 -4.43 0.06 0.00 -1.84 0.00 0.00 35.03 29.30 3k1s n LYS 105 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44