#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3nbt s ASP 2 N 0.00 6.46 0.12 1.61 -1.08 -1.26 -4.92 116.67 117.60 3nbt s ASP 2 Ca 0.00 0.14 -0.20 0.00 -0.52 0.00 0.00 52.55 51.97 3nbt s ASP 2 Cb 0.00 -2.55 -0.06 0.00 -1.46 0.00 0.00 42.92 38.84 3nbt s ASP 2 CO 0.00 -1.47 1.77 0.58 0.52 0.00 0.00 175.17 176.57 3nbt h VAL 3 N 6.17 1.02 -0.39 1.11 2.07 -2.06 -0.43 116.25 123.73 3nbt h VAL 3 Ca -0.25 -0.08 0.08 0.00 0.82 0.00 0.00 66.70 67.27 3nbt h VAL 3 Cb 1.06 0.77 -0.07 0.00 -1.52 0.00 0.00 31.29 31.53 3nbt h VAL 3 CO 1.18 0.04 -0.07 -0.33 0.02 0.00 0.00 177.57 178.42 3nbt h GLU 4 N 0.23 0.03 -0.57 1.57 3.07 -2.00 0.44 114.58 117.34 3nbt h GLU 4 Ca 0.08 -0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.92 3nbt h GLU 4 Cb -0.00 -0.01 -0.03 0.00 -0.84 0.00 0.00 28.75 27.88 3nbt h GLU 4 CO -0.04 0.02 0.32 0.87 -1.40 0.00 0.00 179.01 178.78 3nbt h LYS 5 N 0.03 0.79 -0.85 2.33 1.57 -1.93 -2.27 116.57 116.24 3nbt h LYS 5 Ca 0.19 -0.09 0.11 0.00 -1.87 0.00 0.00 60.65 59.00 3nbt h LYS 5 Cb 0.29 -0.16 -0.06 0.00 0.08 0.00 0.00 32.23 32.38 3nbt h LYS 5 CO -0.38 0.60 0.55 0.78 -0.57 0.00 0.00 179.45 180.43 3nbt h GLY 6 N 0.77 1.14 1.02 3.86 0.00 0.32 -1.23 103.07 108.95 3nbt h GLY 6 Ca 0.20 -0.31 -0.09 0.00 0.00 0.00 0.00 47.33 47.13 3nbt h GLY 6 CO -0.03 0.15 -0.08 1.70 0.00 0.00 0.00 176.54 178.28 3nbt h LYS 7 N 0.74 0.87 -0.30 4.80 3.64 -0.39 -0.82 116.57 125.13 3nbt h LYS 7 Ca 0.40 -0.32 -0.07 0.00 -1.27 0.00 0.00 60.65 59.39 3nbt h LYS 7 Cb 0.54 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.28 3nbt h LYS 7 CO -0.17 0.95 -0.13 0.87 -2.27 0.00 0.00 179.45 178.71 3nbt h LYS 8 N 0.72 0.50 -0.38 1.90 1.57 -1.09 -0.01 116.57 119.78 3nbt h LYS 8 Ca 0.12 -0.15 -0.11 0.00 -1.87 0.00 0.00 60.65 58.65 3nbt h LYS 8 Cb 0.61 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.86 3nbt h LYS 8 CO 0.04 0.63 -0.18 0.82 -0.57 0.00 0.00 179.45 180.19 3nbt h ILE 9 N 0.47 1.28 0.28 1.86 2.04 -1.01 -2.32 117.51 120.11 3nbt h ILE 9 Ca 0.09 -1.31 -0.01 0.00 1.00 0.00 0.00 64.86 64.62 3nbt h ILE 9 Cb 0.50 1.31 0.00 0.00 -0.74 0.00 0.00 36.82 37.90 3nbt h ILE 9 CO 0.03 0.44 -0.14 0.15 0.00 0.00 0.00 178.15 178.63 3nbt h PHE 10 N 0.60 -0.35 -0.54 1.37 3.57 -0.48 0.18 116.94 121.29 3nbt h PHE 10 Ca 0.09 -0.01 0.08 0.00 3.53 0.00 0.00 57.97 61.66 3nbt h PHE 10 Cb 0.73 0.12 -0.03 0.00 2.79 0.00 0.00 35.95 39.55 3nbt h PHE 10 CO 0.06 -0.22 0.36 0.28 -2.23 0.00 0.00 178.31 176.56 3nbt h VAL 11 N -0.38 0.93 0.16 1.41 2.07 -1.02 0.43 116.25 119.85 3nbt h VAL 11 Ca -0.04 -0.14 -0.33 0.00 0.82 0.00 0.00 66.70 67.02 3nbt h VAL 11 Cb 0.29 0.49 0.00 0.00 -1.52 0.00 0.00 31.29 30.56 3nbt h VAL 11 CO 0.06 0.07 -1.61 -0.61 0.02 0.00 0.00 177.57 175.50 3nbt h GLN 12 N 0.40 0.33 -0.00 1.57 4.15 -1.11 -3.39 115.11 117.06 3nbt h GLN 12 Ca 0.24 -0.56 0.00 0.00 0.77 0.00 0.00 58.65 59.10 3nbt h GLN 12 Cb 0.43 0.21 0.00 0.00 0.21 0.00 0.00 27.48 28.33 3nbt h GLN 12 CO -0.06 1.22 -0.22 1.63 -1.93 0.00 0.00 178.83 179.46 3nbt n LYS 13 N -3.53 4.43 0.00 1.69 5.02 0.02 -4.87 118.16 120.93 3nbt n LYS 13 Ca -0.20 -0.12 0.00 0.00 -2.02 0.00 0.00 58.31 55.97 3nbt n LYS 13 Cb 1.06 -0.81 0.00 0.00 -0.02 0.00 0.00 35.03 35.26 3nbt n LYS 13 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3nbt h ALA 15 N 0.00 2.20 -0.31 0.00 0.00 -1.21 0.30 119.26 120.24 3nbt h ALA 15 Ca 0.00 0.17 0.09 0.00 0.00 0.00 0.00 54.91 55.17 3nbt h ALA 15 Cb 0.88 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.84 3nbt h ALA 15 CO 0.00 -0.82 0.28 -0.56 0.00 0.00 0.00 179.25 178.15 3nbt h GLN 16 N 0.22 0.00 0.00 0.00 -0.00 -1.85 -2.97 115.11 110.51 3nbt h GLN 16 Ca 0.76 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.41 3nbt h GLN 16 Cb 1.96 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.44 3nbt h GLN 16 CO -0.56 0.00 -0.41 0.00 -0.00 0.00 0.00 178.83 177.86 3nbt s HIS 18 N -1.47 0.97 0.11 0.00 3.76 -0.61 -0.45 115.29 117.61 3nbt s HIS 18 Ca 0.00 -0.20 0.05 0.00 -0.15 0.00 0.00 55.06 54.76 3nbt s HIS 18 Cb 0.01 -0.64 -0.04 0.00 1.11 0.00 0.00 32.58 33.02 3nbt s HIS 18 CO 0.07 -0.03 0.03 0.95 -0.85 0.00 0.00 174.74 174.90 3nbt s THR 19 N -0.17 4.11 -0.04 1.30 -4.23 -1.26 -4.26 115.64 111.09 3nbt s THR 19 Ca 0.03 -1.02 0.03 0.00 -1.18 0.00 0.00 61.69 59.55 3nbt s THR 19 Cb -0.05 -2.99 -0.05 0.00 1.34 0.00 0.00 72.50 70.75 3nbt s THR 19 CO -0.00 0.07 0.09 1.33 -0.54 0.00 0.00 174.62 175.56 3nbt n VAL 20 N 0.36 0.00 -1.99 2.29 0.24 -1.26 -0.60 118.33 117.37 3nbt n VAL 20 Ca -0.10 -0.16 -0.35 0.00 -2.04 0.00 0.00 64.34 61.69 3nbt n VAL 20 Cb 0.53 0.57 0.03 0.00 -1.47 0.00 0.00 33.84 33.49 3nbt n VAL 20 CO 0.00 0.00 0.00 -1.83 -2.14 0.00 0.00 176.83 172.86 3nbt s GLU 21 N -2.00 2.98 0.24 7.34 1.03 -1.26 -3.53 118.70 123.49 3nbt s GLU 21 Ca -0.01 1.68 -0.31 0.00 0.03 0.00 0.00 54.97 56.36 3nbt s GLU 21 Cb 0.02 -1.95 -0.12 0.00 -0.80 0.00 0.00 34.13 31.29 3nbt s GLU 21 CO 0.13 -1.17 1.66 0.21 -1.33 0.00 0.00 175.26 174.76 3nbt s LYS 22 N -3.51 4.13 0.00 -4.83 2.20 -1.26 0.10 119.74 116.57 3nbt s LYS 22 Ca 0.74 2.57 0.00 0.00 -0.36 0.00 0.00 55.97 58.92 3nbt s LYS 22 Cb -0.27 -3.06 0.00 0.00 -1.51 0.00 0.00 37.83 32.99 3nbt s LYS 22 CO 0.34 -0.69 0.00 0.41 -0.36 0.00 0.00 175.35 175.05 3nbt n GLY 23 N 3.24 0.59 3.63 5.54 0.00 -1.26 -4.98 105.19 111.96 3nbt n GLY 23 Ca 0.13 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 3nbt n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3nbt n GLY 24 N -2.11 -0.25 3.88 -0.02 0.00 0.11 -4.97 105.19 101.84 3nbt n GLY 24 Ca 0.00 -0.17 -0.29 0.00 0.00 0.00 0.00 46.02 45.55 3nbt n GLY 24 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3nbt s LYS 25 N -2.92 3.62 0.27 1.61 -2.85 -1.26 -4.75 119.74 113.46 3nbt s LYS 25 Ca 0.77 0.49 -0.18 0.00 -1.00 0.00 0.00 55.97 56.05 3nbt s LYS 25 Cb -0.40 -2.25 -0.09 0.00 -2.06 0.00 0.00 37.83 33.03 3nbt s LYS 25 CO 0.46 -0.33 0.74 -1.01 0.10 0.00 0.00 175.35 175.31 3nbt s HIS 26 N -2.86 3.52 0.00 1.78 3.76 -1.26 -4.32 115.29 115.91 3nbt s HIS 26 Ca 0.51 1.32 0.00 0.00 -0.15 0.00 0.00 55.06 56.75 3nbt s HIS 26 Cb -0.11 -2.59 0.00 0.00 1.11 0.00 0.00 32.58 30.99 3nbt s HIS 26 CO 0.46 0.22 0.00 1.63 -0.85 0.00 0.00 174.74 176.20 3nbt n LYS 27 N 0.22 0.00 -0.04 1.40 5.02 -1.26 -4.96 118.16 118.54 3nbt n LYS 27 Ca 0.00 0.00 -0.04 0.00 -2.02 0.00 0.00 58.31 56.25 3nbt n LYS 27 Cb 0.52 0.00 0.18 0.00 -0.02 0.00 0.00 35.03 35.71 3nbt n LYS 27 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3nbt h THR 28 N 0.00 1.25 -1.68 -0.18 2.02 -1.82 -3.44 112.91 109.06 3nbt h THR 28 Ca 0.00 -1.13 -0.56 0.00 0.77 0.00 0.00 66.41 65.49 3nbt h THR 28 Cb 0.00 1.13 -0.08 0.00 -1.74 0.00 0.00 68.15 67.46 3nbt h THR 28 CO 0.00 0.38 -0.51 -0.83 0.37 0.00 0.00 175.52 174.93 3nbt s GLY 29 N -3.87 2.21 0.58 2.16 0.00 0.41 -4.95 107.32 103.86 3nbt s GLY 29 Ca -0.08 -2.02 -0.17 0.00 0.00 0.00 0.00 44.72 42.45 3nbt s GLY 29 CO 0.80 -1.86 1.07 2.56 0.00 0.00 0.00 173.10 175.67 3nbt s PRO 30 N -3.89 3.32 0.30 2.90 0.04 -1.26 -4.65 135.00 131.76 3nbt s PRO 30 Ca 0.40 1.28 -0.29 0.00 0.04 0.00 0.00 61.00 62.43 3nbt s PRO 30 Cb 0.02 -2.03 -0.10 0.00 0.04 0.00 0.00 34.50 32.42 3nbt s PRO 30 CO 0.23 -0.82 1.43 1.21 0.04 0.00 0.00 177.00 179.10 3nbt s ASN 31 N -2.56 6.59 0.00 6.66 3.84 -1.26 -4.41 114.94 123.80 3nbt s ASN 31 Ca 0.65 2.78 0.24 0.00 0.21 0.00 0.00 52.86 56.74 3nbt s ASN 31 Cb -0.17 -2.64 0.48 0.00 -0.55 0.00 0.00 41.25 38.37 3nbt s ASN 31 CO 0.34 -0.72 1.42 0.18 -2.79 0.00 0.00 177.10 175.54 3nbt n LEU 32 N 1.57 2.70 -4.72 3.21 4.77 0.23 -4.88 117.00 119.88 3nbt n LEU 32 Ca 0.04 -1.01 -0.42 0.00 -0.03 0.00 0.00 56.01 54.59 3nbt n LEU 32 Cb 0.40 -0.08 -0.03 0.00 -2.33 0.00 0.00 43.42 41.38 3nbt n LEU 32 CO 0.61 0.50 1.33 -2.28 -1.33 0.00 0.00 177.39 176.23 3nbt s HIS 33 N -1.83 2.94 0.00 -1.77 2.46 -1.23 -1.55 115.29 114.30 3nbt s HIS 33 Ca 0.33 0.42 0.00 0.00 0.47 0.00 0.00 55.06 56.28 3nbt s HIS 33 Cb 0.21 -4.08 0.00 0.00 -0.13 0.00 0.00 32.58 28.58 3nbt s HIS 33 CO 0.31 -4.06 0.00 0.41 -2.47 0.00 0.00 174.74 168.92 3nbt n GLY 34 N 3.92 0.68 0.43 1.59 0.00 -1.26 -4.98 105.19 105.57 3nbt n GLY 34 Ca 0.15 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.05 3nbt n GLY 34 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3nbt h LEU 35 N 0.00 -1.67 -9.45 0.99 5.85 -1.66 -3.38 115.31 105.98 3nbt h LEU 35 Ca 0.00 0.23 -0.54 0.00 0.84 0.00 0.00 57.88 58.41 3nbt h LEU 35 Cb 0.00 0.70 0.04 0.00 0.37 0.00 0.00 40.66 41.77 3nbt h LEU 35 CO 0.00 -0.39 1.12 0.49 -0.34 0.00 0.00 178.44 179.32 3nbt n PHE 36 N -5.40 2.56 0.00 1.25 3.01 -1.26 -1.82 117.46 115.80 3nbt n PHE 36 Ca -0.02 -0.17 0.00 0.00 1.01 0.00 0.00 57.45 58.27 3nbt n PHE 36 Cb 0.35 -2.73 0.00 0.00 -0.01 0.00 0.00 39.48 37.09 3nbt n PHE 36 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3nbt n GLY 37 N 4.28 0.78 3.89 1.37 0.00 0.32 -5.01 105.19 110.82 3nbt n GLY 37 Ca 0.19 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.88 3nbt n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3nbt s ARG 38 N -0.80 3.59 0.68 1.61 3.52 -0.76 -4.81 118.95 121.98 3nbt s ARG 38 Ca 0.00 -0.12 -0.12 0.00 -0.13 0.00 0.00 55.73 55.37 3nbt s ARG 38 Cb 0.00 -2.97 -0.00 0.00 -1.56 0.00 0.00 34.95 30.42 3nbt s ARG 38 CO 0.00 0.56 1.06 0.15 -0.81 0.00 0.00 175.30 176.25 3nbt s LYS 39 N -2.28 3.02 0.47 5.12 1.02 -1.26 -1.20 119.74 124.63 3nbt s LYS 39 Ca 0.35 0.99 -0.25 0.00 0.02 0.00 0.00 55.97 57.08 3nbt s LYS 39 Cb -0.13 -2.00 -0.08 0.00 -0.52 0.00 0.00 37.83 35.10 3nbt s LYS 39 CO 0.22 -1.03 1.41 0.25 -0.92 0.00 0.00 175.35 175.28 3nbt n THR 40 N -2.94 2.95 -3.41 2.17 -2.24 -0.24 -3.57 114.28 107.01 3nbt n THR 40 Ca 0.08 -0.50 -0.19 0.00 -2.27 0.00 0.00 64.05 61.17 3nbt n THR 40 Cb 0.53 -1.80 0.08 0.00 -2.10 0.00 0.00 70.33 67.04 3nbt n THR 40 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3nbt n GLY 41 N 0.62 -0.36 0.00 3.38 0.00 -1.22 -4.71 105.19 102.91 3nbt n GLY 41 Ca 0.06 0.12 0.00 0.00 0.00 0.00 0.00 46.02 46.20 3nbt n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3nbt n GLN 42 N -4.25 -0.69 -1.68 1.61 3.00 -1.23 -4.78 117.38 109.36 3nbt n GLN 42 Ca -0.13 -0.42 -0.46 0.00 -0.01 0.00 0.00 57.00 55.98 3nbt n GLN 42 Cb 0.61 -0.89 -0.04 0.00 0.00 0.00 0.00 30.24 29.91 3nbt n GLN 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 3nbt n ALA 43 N -0.01 1.35 -1.88 -1.58 0.00 -1.26 -4.87 120.51 112.26 3nbt n ALA 43 Ca 0.00 0.34 -0.42 0.00 0.00 0.00 0.00 53.44 53.36 3nbt n ALA 43 Cb 0.06 -2.47 -0.03 0.00 0.00 0.00 0.00 19.45 17.01 3nbt n ALA 43 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3nbt s PRO 44 N 2.68 4.19 0.00 0.00 0.04 -1.26 -3.11 135.00 137.54 3nbt s PRO 44 Ca 0.85 2.40 0.00 0.00 0.04 0.00 0.00 61.00 64.30 3nbt s PRO 44 Cb -0.63 -3.38 0.00 0.00 0.04 0.00 0.00 34.50 30.53 3nbt s PRO 44 CO 0.43 -0.70 0.00 0.41 0.04 0.00 0.00 177.00 177.18 3nbt n GLY 45 N 3.93 0.80 3.28 0.56 0.00 -1.26 -5.00 105.19 107.51 3nbt n GLY 45 Ca 0.15 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.87 3nbt n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3nbt s PHE 46 N -2.12 2.32 -0.38 1.61 5.36 -1.18 -5.03 117.98 118.57 3nbt s PHE 46 Ca 0.00 -0.56 -0.16 0.00 -0.96 0.00 0.00 56.93 55.26 3nbt s PHE 46 Cb 0.00 -1.51 0.01 0.00 -0.34 0.00 0.00 43.02 41.18 3nbt s PHE 46 CO 0.00 -0.12 0.37 0.99 -1.46 0.00 0.00 175.22 175.00 3nbt s THR 47 N -0.39 5.16 0.52 0.12 2.01 -1.26 -4.91 115.64 116.89 3nbt s THR 47 Ca 0.04 -0.24 -0.01 0.00 0.31 0.00 0.00 61.69 61.79 3nbt s THR 47 Cb -0.11 -3.91 0.01 0.00 0.01 0.00 0.00 72.50 68.50 3nbt s THR 47 CO 0.01 -0.24 0.76 -0.31 -0.69 0.00 0.00 174.62 174.15 3nbt s TYR 48 N 1.98 3.11 0.73 4.92 2.02 -1.26 -5.07 117.35 123.77 3nbt s TYR 48 Ca 0.10 0.24 -0.11 0.00 -0.37 0.00 0.00 57.07 56.94 3nbt s TYR 48 Cb -0.17 -2.56 0.03 0.00 -0.40 0.00 0.00 41.96 38.86 3nbt s TYR 48 CO 0.12 -0.64 1.08 0.95 -1.57 0.00 0.00 175.55 175.48 3nbt s THR 49 N -2.73 3.68 0.42 -0.71 -4.23 -1.26 -4.80 115.64 106.01 3nbt s THR 49 Ca 0.52 0.55 0.09 0.00 -1.18 0.00 0.00 61.69 61.67 3nbt s THR 49 Cb -0.10 -3.16 0.24 0.00 1.34 0.00 0.00 72.50 70.82 3nbt s THR 49 CO 0.40 -0.70 2.04 0.44 -0.54 0.00 0.00 174.62 176.25 3nbt h ASP 50 N -0.89 0.37 0.58 3.99 3.45 -1.98 -0.71 116.42 121.23 3nbt h ASP 50 Ca -0.44 -0.02 -0.03 0.00 0.43 0.00 0.00 57.03 56.97 3nbt h ASP 50 Cb 1.22 -0.09 0.01 0.00 -0.56 0.00 0.00 39.33 39.90 3nbt h ASP 50 CO 0.54 0.31 -0.28 0.00 -1.57 0.00 0.00 179.24 178.24 3nbt h ALA 51 N 1.75 -0.78 -0.54 3.45 0.00 -1.87 0.37 119.26 121.64 3nbt h ALA 51 Ca 0.11 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.76 3nbt h ALA 51 Cb 0.03 0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 3nbt h ALA 51 CO -0.02 -0.93 0.02 -0.97 0.00 0.00 0.00 179.25 177.36 3nbt h ASN 52 N -0.80 0.88 -0.64 0.00 -0.00 -1.85 -0.83 115.58 112.33 3nbt h ASN 52 Ca -0.08 -0.22 -0.06 0.00 -0.00 0.00 0.00 56.30 55.95 3nbt h ASN 52 Cb 0.61 -0.23 -0.03 0.00 -0.00 0.00 0.00 38.32 38.67 3nbt h ASN 52 CO 0.13 0.92 0.19 0.50 -0.00 0.00 0.00 177.43 179.17 3nbt h LYS 53 N 0.85 1.03 -0.42 6.67 3.64 -1.01 -3.18 116.57 124.14 3nbt h LYS 53 Ca 0.16 -0.22 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 3nbt h LYS 53 Cb 0.47 -0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.14 3nbt h LYS 53 CO 0.02 0.89 0.00 0.09 -2.27 0.00 0.00 179.45 178.18 3nbt n ASN 54 N -4.26 4.03 -0.24 4.20 3.02 0.11 -4.58 115.26 117.54 3nbt n ASN 54 Ca 0.05 -2.58 0.11 0.00 -0.03 0.00 0.00 54.58 52.13 3nbt n ASN 54 Cb 0.23 -0.48 0.38 0.00 -0.61 0.00 0.00 39.78 39.30 3nbt n ASN 54 CO 0.00 0.00 0.00 0.50 -2.62 0.00 0.00 177.26 175.14 3nbt h LYS 55 N 2.69 0.67 -0.84 3.52 1.63 -1.14 -3.46 116.57 119.64 3nbt h LYS 55 Ca 0.00 -0.04 -0.12 0.00 -0.85 0.00 0.00 60.65 59.64 3nbt h LYS 55 Cb 1.30 -0.15 -0.01 0.00 -0.60 0.00 0.00 32.23 32.77 3nbt h LYS 55 CO 0.19 0.44 -0.16 0.41 -3.45 0.00 0.00 179.45 176.89 3nbt n GLY 56 N -1.44 0.16 3.39 5.01 0.00 -1.26 -5.06 105.19 105.98 3nbt n GLY 56 Ca 0.15 -0.64 -0.20 0.00 0.00 0.00 0.00 46.02 45.33 3nbt n GLY 56 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3nbt s ILE 57 N -2.30 1.84 -0.12 -0.61 -5.25 -1.26 -4.97 121.20 108.52 3nbt s ILE 57 Ca 0.00 -2.22 -0.14 0.00 -0.99 0.00 0.00 60.65 57.30 3nbt s ILE 57 Cb 0.00 -2.19 -0.05 0.00 2.95 0.00 0.00 42.46 43.17 3nbt s ILE 57 CO 0.00 -0.49 0.33 -0.89 -1.79 0.00 0.00 174.94 172.10 3nbt s THR 58 N -2.90 5.26 0.06 8.37 2.01 -1.26 -1.08 115.64 126.09 3nbt s THR 58 Ca 0.25 0.63 -0.31 0.00 0.31 0.00 0.00 61.69 62.58 3nbt s THR 58 Cb -0.00 -3.66 -0.06 0.00 0.01 0.00 0.00 72.50 68.80 3nbt s THR 58 CO 0.09 0.43 1.19 0.26 -0.69 0.00 0.00 174.62 175.90 3nbt s TRP 59 N 0.11 3.45 0.27 4.92 0.23 -0.34 -4.73 118.94 122.84 3nbt s TRP 59 Ca 0.19 1.32 -0.20 0.00 -2.03 0.00 0.00 56.10 55.37 3nbt s TRP 59 Cb -0.14 -3.41 0.05 0.00 0.03 0.00 0.00 33.47 30.01 3nbt s TRP 59 CO 0.06 -1.23 0.86 -1.59 0.96 0.00 0.00 176.95 176.02 3nbt s LYS 60 N 1.03 1.71 0.19 4.98 -2.85 -1.26 -0.52 119.74 123.02 3nbt s LYS 60 Ca 0.58 -1.04 -0.21 0.00 -1.00 0.00 0.00 55.97 54.31 3nbt s LYS 60 Cb -0.29 0.52 0.14 0.00 -2.06 0.00 0.00 37.83 36.13 3nbt s LYS 60 CO 0.29 -0.79 1.58 0.93 0.10 0.00 0.00 175.35 177.46 3nbt h GLU 61 N 2.00 -0.13 -0.13 1.78 5.08 -1.98 0.31 114.58 121.50 3nbt h GLU 61 Ca -0.26 0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.13 3nbt h GLU 61 Cb 1.24 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.49 3nbt h GLU 61 CO 0.32 -0.09 -0.03 0.93 -1.00 0.00 0.00 179.01 179.14 3nbt h GLU 62 N -0.14 -0.00 -0.27 2.33 3.07 -1.97 -0.13 114.58 117.47 3nbt h GLU 62 Ca 0.25 0.00 -0.15 0.00 -0.50 0.00 0.00 59.36 58.95 3nbt h GLU 62 Cb 0.56 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.46 3nbt h GLU 62 CO -0.73 -0.00 -0.45 1.79 -1.40 0.00 0.00 179.01 178.22 3nbt h THR 63 N -0.00 1.29 -0.39 1.13 1.35 -1.74 -2.89 112.91 111.66 3nbt h THR 63 Ca 0.06 -1.64 -0.06 0.00 -0.55 0.00 0.00 66.41 64.22 3nbt h THR 63 Cb 0.10 1.56 -0.02 0.00 -1.73 0.00 0.00 68.15 68.06 3nbt h THR 63 CO -0.13 0.53 -0.02 -0.07 -0.25 0.00 0.00 175.52 175.58 3nbt h LEU 64 N 0.56 0.59 -0.81 3.87 3.38 -0.76 -0.72 115.31 121.42 3nbt h LEU 64 Ca 0.04 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 57.88 3nbt h LEU 64 Cb 1.00 -0.16 -0.04 0.00 0.09 0.00 0.00 40.66 41.55 3nbt h LEU 64 CO 0.09 0.67 0.51 0.24 0.09 0.00 0.00 178.44 180.05 3nbt h MET 65 N 0.59 1.09 -0.01 1.13 2.86 -0.82 0.02 114.93 119.79 3nbt h MET 65 Ca 0.12 -0.08 -0.03 0.00 -2.06 0.00 0.00 59.70 57.64 3nbt h MET 65 Cb 0.40 -0.24 0.00 0.00 0.06 0.00 0.00 31.60 31.83 3nbt h MET 65 CO 0.02 0.75 -0.13 1.49 1.06 0.00 0.00 176.91 180.09 3nbt h GLU 66 N 1.11 0.10 0.17 1.72 4.81 -1.28 -3.20 114.58 118.01 3nbt h GLU 66 Ca 0.29 -0.10 0.01 0.00 -0.13 0.00 0.00 59.36 59.44 3nbt h GLU 66 Cb -0.08 0.02 -0.03 0.00 0.63 0.00 0.00 28.75 29.30 3nbt h GLU 66 CO -0.06 0.82 -0.28 -0.92 -0.73 0.00 0.00 179.01 177.84 3nbt h TYR 67 N -0.58 -0.75 -0.01 0.92 3.20 -1.08 -2.45 116.97 116.21 3nbt h TYR 67 Ca -0.01 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.87 3nbt h TYR 67 Cb 0.86 0.31 -0.00 0.00 1.54 0.00 0.00 36.73 39.44 3nbt h TYR 67 CO 0.18 -0.39 0.09 -0.07 -1.64 0.00 0.00 178.16 176.32 3nbt h LEU 68 N -0.53 0.00 -0.55 2.82 3.38 -1.11 0.54 115.31 119.87 3nbt h LEU 68 Ca 0.02 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.83 3nbt h LEU 68 Cb 0.53 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.27 3nbt h LEU 68 CO -0.13 0.00 -0.66 -0.08 0.09 0.00 0.00 178.44 177.66 3nbt h GLU 69 N 0.00 0.27 -0.66 1.13 4.81 -1.43 -3.42 114.58 115.29 3nbt h GLU 69 Ca 0.01 -0.20 0.00 0.00 -0.13 0.00 0.00 59.36 59.04 3nbt h GLU 69 Cb 0.18 0.04 -0.18 0.00 0.63 0.00 0.00 28.75 29.42 3nbt h GLU 69 CO -0.00 0.84 -0.31 1.21 -0.73 0.00 0.00 179.01 180.02 3nbt s ASN 70 N -6.91 -1.00 0.17 1.04 3.84 0.01 -5.06 114.94 107.03 3nbt s ASN 70 Ca -0.04 -0.62 -0.19 0.00 0.21 0.00 0.00 52.86 52.22 3nbt s ASN 70 Cb 0.11 1.29 0.10 0.00 -0.55 0.00 0.00 41.25 42.21 3nbt s ASN 70 CO 0.81 -0.10 1.63 -0.65 -2.79 0.00 0.00 177.10 176.00 3nbt h PRO 71 N 6.03 -0.12 0.00 0.43 0.11 -1.36 -1.57 132.00 135.52 3nbt h PRO 71 Ca 0.02 0.01 -0.03 0.00 0.11 0.00 0.00 66.00 66.10 3nbt h PRO 71 Cb 1.19 0.03 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 3nbt h PRO 71 CO 0.01 -0.08 -0.15 0.87 -0.21 0.00 0.00 178.00 178.45 3nbt h LYS 72 N -0.12 0.00 0.05 1.05 1.57 -1.87 0.31 116.57 117.56 3nbt h LYS 72 Ca 0.20 0.00 -0.21 0.00 -1.87 0.00 0.00 60.65 58.77 3nbt h LYS 72 Cb 0.43 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.76 3nbt h LYS 72 CO -0.49 0.15 -0.86 -0.22 -0.57 0.00 0.00 179.45 177.45 3nbt h LYS 73 N 0.00 0.49 -0.22 3.15 3.64 -1.75 -2.51 116.57 119.36 3nbt h LYS 73 Ca -0.00 -0.60 -0.19 0.00 -1.27 0.00 0.00 60.65 58.60 3nbt h LYS 73 Cb 0.46 0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 32.47 3nbt h LYS 73 CO 0.02 1.23 -0.60 -0.92 -2.27 0.00 0.00 179.45 176.91 3nbt h TYR 74 N 0.01 0.93 -2.63 1.91 3.20 -0.98 -3.37 116.97 116.05 3nbt h TYR 74 Ca -0.12 -0.35 -0.60 0.00 3.14 0.00 0.00 58.73 60.79 3nbt h TYR 74 Cb 1.58 -0.17 -0.40 0.00 1.54 0.00 0.00 36.73 39.28 3nbt h TYR 74 CO 0.14 1.15 -0.77 -0.89 -1.64 0.00 0.00 178.16 176.15 3nbt n ILE 75 N -3.97 0.42 -1.67 1.81 5.41 0.11 -5.07 119.36 116.41 3nbt n ILE 75 Ca -0.05 -4.28 -0.46 0.00 1.00 0.00 0.00 62.75 58.96 3nbt n ILE 75 Cb 0.65 -1.95 -0.04 0.00 -0.71 0.00 0.00 39.64 37.58 3nbt n ILE 75 CO 0.00 0.00 0.00 -2.65 0.00 0.00 0.00 176.55 173.90 3nbt n PRO 76 N 2.14 2.10 0.00 0.38 -0.02 -0.95 -1.49 135.00 137.16 3nbt n PRO 76 Ca 0.25 0.76 0.00 0.00 -2.02 0.00 0.00 63.50 62.49 3nbt n PRO 76 Cb 0.42 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.38 3nbt n PRO 76 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3nbt n GLY 77 N 3.41 1.06 3.76 -1.23 0.00 -1.26 -4.80 105.19 106.14 3nbt n GLY 77 Ca 0.17 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.82 3nbt n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3nbt s THR 78 N -2.26 2.62 -0.08 2.61 -1.32 -0.56 -4.80 115.64 111.86 3nbt s THR 78 Ca 0.00 0.46 0.03 0.00 -1.21 0.00 0.00 61.69 60.97 3nbt s THR 78 Cb 0.00 -3.23 0.00 0.00 -1.51 0.00 0.00 72.50 67.77 3nbt s THR 78 CO 0.00 -0.02 -0.19 -0.54 -2.21 0.00 0.00 174.62 171.66 3nbt s LYS 79 N -2.87 2.44 0.12 7.08 -0.14 -1.26 -4.93 119.74 120.18 3nbt s LYS 79 Ca 0.69 -0.69 0.20 0.00 -1.36 0.00 0.00 55.97 54.81 3nbt s LYS 79 Cb -0.34 -1.91 -0.09 0.00 -1.68 0.00 0.00 37.83 33.82 3nbt s LYS 79 CO 0.40 0.13 0.89 -0.12 -0.76 0.00 0.00 175.35 175.89 3nbt n MET 80 N 3.58 0.62 -4.46 1.68 1.56 -1.26 -4.94 117.12 113.90 3nbt n MET 80 Ca -0.20 0.14 -0.24 0.00 -0.27 0.00 0.00 57.70 57.12 3nbt n MET 80 Cb 0.52 -1.79 -0.10 0.00 2.15 0.00 0.00 33.22 34.01 3nbt n MET 80 CO 0.00 0.00 0.00 0.96 -0.73 0.00 0.00 175.97 176.20 3nbt s ILE 81 N -3.17 2.52 -0.50 1.12 -4.36 -1.26 -4.85 121.20 110.71 3nbt s ILE 81 Ca -0.02 -2.37 -0.47 0.00 -0.26 0.00 0.00 60.65 57.53 3nbt s ILE 81 Cb 0.09 -2.34 -0.20 0.00 1.25 0.00 0.00 42.46 41.26 3nbt s ILE 81 CO 0.81 -0.39 1.64 0.33 0.24 0.00 0.00 174.94 177.57 3nbt n PHE 82 N -0.64 1.72 -0.80 1.37 7.35 -1.26 -4.83 117.46 120.36 3nbt n PHE 82 Ca -0.05 1.11 0.05 0.00 -0.76 0.00 0.00 57.45 57.80 3nbt n PHE 82 Cb 0.60 -2.24 0.07 0.00 0.35 0.00 0.00 39.48 38.26 3nbt n PHE 82 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3nbt n ALA 83 N 4.27 2.06 0.00 3.13 0.00 -1.26 -5.11 120.51 123.60 3nbt n ALA 83 Ca 0.33 -1.76 0.00 0.00 0.00 0.00 0.00 53.44 52.01 3nbt n ALA 83 Cb -0.06 -0.24 0.00 0.00 0.00 0.00 0.00 19.45 19.16 3nbt n ALA 83 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3nbt n GLY 84 N -0.87 2.14 3.13 0.00 0.00 -1.26 -5.03 105.19 103.30 3nbt n GLY 84 Ca 0.08 -2.16 -0.33 0.00 0.00 0.00 0.00 46.02 43.61 3nbt n GLY 84 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3nbt s ILE 85 N -1.83 2.25 0.04 -0.61 -1.09 -1.26 -5.04 121.20 113.66 3nbt s ILE 85 Ca 0.00 -1.07 -0.19 0.00 -2.23 0.00 0.00 60.65 57.16 3nbt s ILE 85 Cb 0.00 -2.05 -0.15 0.00 -1.58 0.00 0.00 42.46 38.67 3nbt s ILE 85 CO 0.00 0.38 1.29 0.07 -1.23 0.00 0.00 174.94 175.44 3nbt h LYS 86 N 7.92 0.43 -6.39 2.79 2.10 -1.98 -3.45 116.57 118.00 3nbt h LYS 86 Ca -0.39 -0.28 -0.54 0.00 -2.00 0.00 0.00 60.65 57.45 3nbt h LYS 86 Cb 1.12 0.04 0.01 0.00 -0.90 0.00 0.00 32.23 32.49 3nbt h LYS 86 CO 0.59 0.88 1.02 0.15 -2.00 0.00 0.00 179.45 180.10 3nbt s LYS 87 N -4.01 4.20 0.14 0.07 1.02 -1.26 -4.91 119.74 114.99 3nbt s LYS 87 Ca -0.14 2.28 -0.15 0.00 0.02 0.00 0.00 55.97 57.99 3nbt s LYS 87 Cb 0.05 -3.72 0.00 0.00 -0.52 0.00 0.00 37.83 33.65 3nbt s LYS 87 CO 0.78 -0.76 1.67 -0.22 -0.92 0.00 0.00 175.35 175.90 3nbt h LYS 88 N 8.70 0.66 0.01 1.68 3.64 -1.99 -1.38 116.57 127.88 3nbt h LYS 88 Ca -0.42 -0.14 0.03 0.00 -1.27 0.00 0.00 60.65 58.85 3nbt h LYS 88 Cb 1.20 -0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 32.88 3nbt h LYS 88 CO 0.93 0.64 -0.19 1.15 -2.27 0.00 0.00 179.45 179.71 3nbt h THR 89 N 0.55 0.55 -0.85 1.00 2.02 -1.99 0.23 112.91 114.42 3nbt h THR 89 Ca 0.14 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.40 3nbt h THR 89 Cb 0.24 0.55 -0.07 0.00 -1.74 0.00 0.00 68.15 67.13 3nbt h THR 89 CO -0.01 0.00 0.51 -0.08 0.37 0.00 0.00 175.52 176.31 3nbt h GLU 90 N -0.31 0.85 -0.47 6.66 4.81 -1.92 0.13 114.58 124.33 3nbt h GLU 90 Ca 0.05 -0.05 -0.07 0.00 -0.13 0.00 0.00 59.36 59.16 3nbt h GLU 90 Cb 0.38 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 29.55 3nbt h GLU 90 CO -0.17 0.57 0.02 0.00 -0.73 0.00 0.00 179.01 178.70 3nbt h ARG 91 N 0.88 0.81 -0.87 1.92 3.08 -0.48 -0.49 114.38 119.23 3nbt h ARG 91 Ca 0.40 -0.25 -0.00 0.00 0.07 0.00 0.00 59.98 60.20 3nbt h ARG 91 Cb 0.29 -0.08 -0.04 0.00 0.08 0.00 0.00 29.97 30.22 3nbt h ARG 91 CO -0.22 0.85 0.53 0.93 -1.07 0.00 0.00 179.97 180.99 3nbt h GLU 92 N 0.67 1.17 -0.38 0.04 5.08 0.45 0.45 114.58 122.06 3nbt h GLU 92 Ca 0.14 -0.10 -0.09 0.00 -1.00 0.00 0.00 59.36 58.31 3nbt h GLU 92 Cb 0.47 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.46 3nbt h GLU 92 CO 0.02 0.82 -0.10 -0.44 -1.00 0.00 0.00 179.01 178.30 3nbt h ASP 93 N 1.19 0.75 -0.36 1.42 3.45 -0.80 -1.39 116.42 120.68 3nbt h ASP 93 Ca 0.31 -0.37 0.00 0.00 0.43 0.00 0.00 57.03 57.41 3nbt h ASP 93 Cb -0.06 -0.21 -0.02 0.00 -0.56 0.00 0.00 39.33 38.48 3nbt h ASP 93 CO -0.06 0.95 0.23 0.25 -1.57 0.00 0.00 179.24 179.04 3nbt h LEU 94 N 0.55 0.43 -1.08 1.55 5.85 -0.71 -1.75 115.31 120.15 3nbt h LEU 94 Ca 0.10 -0.03 -0.04 0.00 0.84 0.00 0.00 57.88 58.74 3nbt h LEU 94 Cb 0.62 -0.11 -0.03 0.00 0.37 0.00 0.00 40.66 41.52 3nbt h LEU 94 CO 0.04 0.33 0.18 0.40 -0.34 0.00 0.00 178.44 179.06 3nbt h ILE 95 N 0.48 1.22 -0.59 4.05 2.04 -0.79 -0.84 117.51 123.08 3nbt h ILE 95 Ca 0.13 -0.73 -0.02 0.00 1.00 0.00 0.00 64.86 65.24 3nbt h ILE 95 Cb -0.02 0.59 -0.03 0.00 -0.74 0.00 0.00 36.82 36.62 3nbt h ILE 95 CO -0.03 0.28 0.29 0.00 0.00 0.00 0.00 178.15 178.69 3nbt h ALA 96 N 1.39 0.76 -0.23 1.87 0.00 -0.79 0.11 119.26 122.37 3nbt h ALA 96 Ca 0.19 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.97 3nbt h ALA 96 Cb 0.23 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3nbt h ALA 96 CO -0.01 0.32 0.15 -0.92 0.00 0.00 0.00 179.25 178.79 3nbt h TYR 97 N 0.81 0.29 -0.96 0.00 3.20 -0.62 -2.70 116.97 116.98 3nbt h TYR 97 Ca 0.20 0.01 0.00 0.00 3.14 0.00 0.00 58.73 62.08 3nbt h TYR 97 Cb 0.11 -0.10 -0.05 0.00 1.54 0.00 0.00 36.73 38.23 3nbt h TYR 97 CO -0.00 0.19 0.62 -0.07 -1.64 0.00 0.00 178.16 177.25 3nbt h LEU 98 N 0.30 1.12 -1.46 2.82 3.38 -0.68 0.98 115.31 121.78 3nbt h LEU 98 Ca 0.08 -0.04 0.04 0.00 0.09 0.00 0.00 57.88 58.05 3nbt h LEU 98 Cb -0.03 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.41 3nbt h LEU 98 CO -0.02 0.83 0.41 0.50 0.09 0.00 0.00 178.44 180.25 3nbt h LYS 99 N 1.31 0.68 0.00 1.13 3.64 -0.49 -0.49 116.57 122.35 3nbt h LYS 99 Ca 0.35 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.69 3nbt h LYS 99 Cb -0.12 -0.15 -0.00 0.00 -0.41 0.00 0.00 32.23 31.55 3nbt h LYS 99 CO -0.07 0.45 -0.02 -0.22 -2.27 0.00 0.00 179.45 177.32 3nbt h LYS 100 N 0.70 0.00 -0.67 1.90 3.64 -1.09 -3.32 116.57 117.73 3nbt h LYS 100 Ca 0.25 0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.67 3nbt h LYS 100 Cb 0.13 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 31.91 3nbt h LYS 100 CO -0.07 0.09 0.44 0.00 -2.27 0.00 0.00 179.45 177.64 3nbt h ALA 101 N -0.91 1.63 -0.00 5.00 0.00 -0.80 -1.11 119.26 123.06 3nbt h ALA 101 Ca -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 3nbt h ALA 101 Cb 0.11 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.67 3nbt h ALA 101 CO -0.00 0.29 -0.00 0.25 0.00 0.00 0.00 179.25 179.79 3nbt n THR 102 N -4.46 0.00 0.14 0.00 -2.24 -0.20 -3.23 114.28 104.29 3nbt n THR 102 Ca 0.08 -0.06 0.01 0.00 -2.27 0.00 0.00 64.05 61.81 3nbt n THR 102 Cb 0.13 -0.24 -0.02 0.00 -2.10 0.00 0.00 70.33 68.11 3nbt n THR 102 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 3nbt n ASN 103 N -0.70 0.17 0.00 3.42 5.15 -0.69 -5.07 115.26 117.55 3nbt n ASN 103 Ca 0.23 -0.59 0.15 0.00 -0.60 0.00 0.00 54.58 53.77 3nbt n ASN 103 Cb 0.17 0.97 0.87 0.00 -0.53 0.00 0.00 39.78 41.26 3nbt n ASN 103 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04