#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gqj h SER 2 N 0.00 -0.46 -3.14 1.61 0.87 -2.10 -3.42 113.55 106.92 2gqj h SER 2 Ca 0.00 0.06 -0.66 0.00 -1.23 0.00 0.00 61.79 59.97 2gqj h SER 2 Cb 0.00 0.19 -0.10 0.00 -0.44 0.00 0.00 62.40 62.04 2gqj h SER 2 CO 0.00 -0.22 -0.59 -0.55 -0.53 0.00 0.00 176.83 174.94 2gqj s SER 3 N -4.98 5.60 -0.26 6.23 0.15 -1.26 -5.10 113.70 114.08 2gqj s SER 3 Ca -0.15 0.13 -0.04 0.00 0.70 0.00 0.00 55.95 56.59 2gqj s SER 3 Cb 0.08 -1.59 0.14 0.00 -1.71 0.00 0.00 66.02 62.94 2gqj s SER 3 CO 0.66 0.28 0.49 -0.83 1.20 0.00 0.00 173.24 175.04 2gqj s GLY 4 N -1.68 -0.62 -1.02 9.45 0.00 -1.26 -4.93 107.32 107.26 2gqj s GLY 4 Ca 0.22 1.50 -0.05 0.00 0.00 0.00 0.00 44.72 46.39 2gqj s GLY 4 CO 0.13 2.88 0.88 -1.26 0.00 0.00 0.00 173.10 175.73 2gqj n SER 5 N 5.40 -4.56 -3.92 1.64 2.88 -1.26 -4.98 113.62 108.83 2gqj n SER 5 Ca -0.05 -0.43 -0.29 0.00 -1.33 0.00 0.00 58.87 56.77 2gqj n SER 5 Cb 0.50 -4.04 -0.13 0.00 -0.75 0.00 0.00 64.21 59.80 2gqj n SER 5 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2gqj s SER 6 N -3.45 4.68 0.00 -3.46 0.15 -1.26 -5.04 113.70 105.31 2gqj s SER 6 Ca 0.34 -3.60 0.00 0.00 0.70 0.00 0.00 55.95 53.39 2gqj s SER 6 Cb -0.15 -1.64 0.00 0.00 -1.71 0.00 0.00 66.02 62.52 2gqj s SER 6 CO 0.57 -0.13 0.00 0.61 1.20 0.00 0.00 173.24 175.49 2gqj n GLY 7 N 2.32 3.50 3.56 9.45 0.00 -1.26 -5.08 105.19 117.68 2gqj n GLY 7 Ca 0.15 -0.84 -0.27 0.00 0.00 0.00 0.00 46.02 45.06 2gqj n GLY 7 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2gqj s PRO 8 N 1.16 2.55 -0.60 1.61 0.04 -1.26 -4.81 135.00 133.68 2gqj s PRO 8 Ca 0.00 -0.32 0.02 0.00 0.04 0.00 0.00 61.00 60.74 2gqj s PRO 8 Cb 0.00 -5.07 0.39 0.00 0.04 0.00 0.00 34.50 29.86 2gqj s PRO 8 CO 0.00 -3.41 1.44 0.41 0.04 0.00 0.00 177.00 175.48 2gqj n GLY 9 N 6.81 5.83 0.00 0.56 0.00 -1.26 -5.05 105.19 112.08 2gqj n GLY 9 Ca 0.40 -2.67 0.00 0.00 0.00 0.00 0.00 46.02 43.76 2gqj n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2gqj n GLY 10 N -0.48 -1.20 0.00 -0.02 0.00 -1.26 -4.59 105.19 97.65 2gqj n GLY 10 Ca 0.44 -2.20 0.05 0.00 0.00 0.00 0.00 46.02 44.31 2gqj n GLY 10 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2gqj n PRO 11 N -0.22 0.49 -2.65 1.61 -0.04 -1.26 -3.25 135.00 129.67 2gqj n PRO 11 Ca 0.00 0.00 -0.26 0.00 -0.04 0.00 0.00 63.50 63.20 2gqj n PRO 11 Cb 0.00 -1.34 -0.01 0.00 -0.04 0.00 0.00 33.50 32.11 2gqj n PRO 11 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2gqj n GLU 12 N -0.84 3.18 -0.01 0.54 -0.58 -1.26 -4.77 120.64 116.89 2gqj n GLU 12 Ca 0.08 -4.52 -0.12 0.00 -0.42 0.00 0.00 57.16 52.18 2gqj n GLU 12 Cb 0.04 -2.17 -0.14 0.00 -0.57 0.00 0.00 31.44 28.59 2gqj n GLU 12 CO 0.00 0.00 0.00 -0.85 -0.48 0.00 0.00 177.13 175.80 2gqj n GLU 13 N -0.36 0.67 -0.09 3.49 0.00 -1.20 -3.59 120.64 119.56 2gqj n GLU 13 Ca 0.34 0.29 -0.09 0.00 0.00 0.00 0.00 57.16 57.70 2gqj n GLU 13 Cb 0.59 -1.77 -0.14 0.00 0.00 0.00 0.00 31.44 30.11 2gqj n GLU 13 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.13 178.07 2gqj n GLN 14 N -3.17 1.06 0.20 3.44 7.27 -1.26 -3.51 117.38 121.41 2gqj n GLN 14 Ca -0.21 -0.00 0.08 0.00 0.07 0.00 0.00 57.00 56.93 2gqj n GLN 14 Cb 1.05 -1.46 0.40 0.00 2.41 0.00 0.00 30.24 32.64 2gqj n GLN 14 CO 0.00 0.00 0.00 -1.49 0.07 0.00 0.00 177.06 175.64 2gqj h TRP 15 N 0.00 0.00 0.04 3.69 6.55 -1.87 -3.27 115.95 121.09 2gqj h TRP 15 Ca -0.49 0.00 -0.29 0.00 0.95 0.00 0.00 58.89 59.06 2gqj h TRP 15 Cb 2.10 0.00 -0.03 0.00 -0.86 0.00 0.00 29.16 30.37 2gqj h TRP 15 CO 0.00 0.30 -1.59 1.04 -1.05 0.00 0.00 178.44 177.14 2gqj n GLN 16 N -3.48 0.62 -0.38 0.49 6.02 -1.24 -3.78 117.38 115.64 2gqj n GLN 16 Ca -0.00 0.46 0.38 0.00 -0.01 0.00 0.00 57.00 57.82 2gqj n GLN 16 Cb 0.46 -1.71 0.66 0.00 1.02 0.00 0.00 30.24 30.67 2gqj n GLN 16 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 2gqj h ARG 17 N -0.68 0.00 0.02 -1.09 0.11 -1.61 1.90 114.38 113.03 2gqj h ARG 17 Ca -0.40 0.00 -0.27 0.00 0.10 0.00 0.00 59.98 59.40 2gqj h ARG 17 Cb 1.55 0.00 -0.04 0.00 1.11 0.00 0.00 29.97 32.59 2gqj h ARG 17 CO -0.14 0.00 -1.51 0.00 0.10 0.00 0.00 179.97 178.42 2gqj h ALA 18 N 0.94 0.60 -0.99 0.08 0.00 -1.71 -2.65 119.26 115.53 2gqj h ALA 18 Ca 0.63 -1.28 0.02 0.00 0.00 0.00 0.00 54.91 54.28 2gqj h ALA 18 Cb 2.94 0.30 -0.05 0.00 0.00 0.00 0.00 17.79 20.98 2gqj h ALA 18 CO -0.01 1.44 0.65 0.82 0.00 0.00 0.00 179.25 182.16 2gqj h ILE 19 N 0.01 1.22 0.05 0.00 2.04 0.29 0.51 117.51 121.64 2gqj h ILE 19 Ca -0.21 -0.45 -0.30 0.00 1.00 0.00 0.00 64.86 64.90 2gqj h ILE 19 Cb 1.95 -0.20 -0.03 0.00 -0.74 0.00 0.00 36.82 37.80 2gqj h ILE 19 CO 0.10 0.24 -1.66 1.12 0.00 0.00 0.00 178.15 177.95 2gqj h HIS 20 N 1.31 0.21 0.38 1.37 2.07 -1.59 -3.00 115.15 115.90 2gqj h HIS 20 Ca 0.38 -0.15 -0.02 0.00 -2.85 0.00 0.00 60.37 57.72 2gqj h HIS 20 Cb -0.09 -0.01 0.00 0.00 2.57 0.00 0.00 27.41 29.88 2gqj h HIS 20 CO -0.00 1.25 -0.18 0.93 -3.07 0.00 0.00 177.93 176.86 2gqj h GLU 21 N 0.03 -0.50 0.00 5.12 5.08 -1.22 -3.43 114.58 119.67 2gqj h GLU 21 Ca -0.28 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.12 2gqj h GLU 21 Cb 2.00 0.11 0.00 0.00 0.50 0.00 0.00 28.75 31.36 2gqj h GLU 21 CO 0.11 -0.21 0.00 0.54 -1.00 0.00 0.00 179.01 178.44 2gqj n ARG 22 N -5.13 0.00 0.12 2.33 5.12 0.17 -5.06 116.66 114.21 2gqj n ARG 22 Ca -0.08 0.12 0.00 0.00 -1.93 0.00 0.00 57.85 55.95 2gqj n ARG 22 Cb 0.26 -0.53 0.00 0.00 -1.16 0.00 0.00 32.46 31.03 2gqj n ARG 22 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2gqj n GLY 23 N 1.86 -1.69 3.40 -0.13 0.00 -0.84 -5.00 105.19 102.79 2gqj n GLY 23 Ca 0.00 0.49 -0.10 0.00 0.00 0.00 0.00 46.02 46.41 2gqj n GLY 23 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2gqj s GLU 24 N -1.87 1.22 -0.48 1.61 -1.05 -1.25 -4.42 118.70 112.46 2gqj s GLU 24 Ca 0.00 -0.99 0.03 0.00 -0.15 0.00 0.00 54.97 53.86 2gqj s GLU 24 Cb 0.00 0.44 0.13 0.00 -0.44 0.00 0.00 34.13 34.26 2gqj s GLU 24 CO 0.00 -0.48 0.24 0.00 0.95 0.00 0.00 175.26 175.97 2gqj s ALA 25 N -3.91 2.91 0.55 -0.84 0.00 -1.26 -4.58 121.76 114.63 2gqj s ALA 25 Ca 0.12 -3.01 -0.12 0.00 0.00 0.00 0.00 51.96 48.95 2gqj s ALA 25 Cb 0.02 -2.06 -0.05 0.00 0.00 0.00 0.00 23.12 21.02 2gqj s ALA 25 CO -0.03 -2.01 0.96 0.14 0.00 0.00 0.00 175.76 174.81 2gqj s VAL 26 N -0.01 4.69 -0.50 0.00 -7.23 -1.26 -4.72 120.40 111.37 2gqj s VAL 26 Ca 0.17 0.87 -0.46 0.00 -1.81 0.00 0.00 61.98 60.75 2gqj s VAL 26 Cb -0.25 -3.81 -0.19 0.00 0.56 0.00 0.00 36.38 32.69 2gqj s VAL 26 CO -0.01 -0.90 1.79 0.00 -0.31 0.00 0.00 175.10 175.68 2gqj n PRO 28 N 5.28 0.49 -0.09 0.00 -0.04 -1.26 0.14 135.00 139.52 2gqj n PRO 28 Ca 0.40 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.67 2gqj n PRO 28 Cb -0.05 -1.14 -0.06 0.00 -0.04 0.00 0.00 33.50 32.20 2gqj n PRO 28 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 2gqj n THR 29 N -0.64 0.98 0.00 0.52 -1.04 -1.26 -4.85 114.28 107.99 2gqj n THR 29 Ca 0.03 -0.25 0.00 0.00 -2.04 0.00 0.00 64.05 61.79 2gqj n THR 29 Cb 0.02 -1.73 0.00 0.00 -1.82 0.00 0.00 70.33 66.79 2gqj n THR 29 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2gqj n ASN 31 N -0.93 -4.46 -3.58 0.00 5.03 0.37 -4.96 115.26 106.73 2gqj n ASN 31 Ca 0.00 -0.50 -0.29 0.00 0.87 0.00 0.00 54.58 54.66 2gqj n ASN 31 Cb 0.00 -4.53 -0.12 0.00 -1.02 0.00 0.00 39.78 34.11 2gqj n ASN 31 CO 0.00 0.00 0.00 0.68 -1.83 0.00 0.00 177.26 176.11 2gqj s VAL 32 N -3.29 0.76 0.19 2.41 -7.23 -1.26 -4.74 120.40 107.24 2gqj s VAL 32 Ca 0.33 -2.15 -0.04 0.00 -1.81 0.00 0.00 61.98 58.31 2gqj s VAL 32 Cb -0.14 -1.54 0.02 0.00 0.56 0.00 0.00 36.38 35.27 2gqj s VAL 32 CO 0.64 -0.95 0.32 1.33 -0.31 0.00 0.00 175.10 176.13 2gqj n VAL 33 N 3.76 0.00 -1.68 1.32 0.24 -1.26 -4.86 118.33 115.85 2gqj n VAL 33 Ca 0.11 -0.74 -0.36 0.00 -2.04 0.00 0.00 64.34 61.31 2gqj n VAL 33 Cb 0.36 0.54 0.07 0.00 -1.47 0.00 0.00 33.84 33.34 2gqj n VAL 33 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 2gqj s THR 34 N -2.59 2.14 0.24 3.34 2.01 -1.26 -4.88 115.64 114.65 2gqj s THR 34 Ca 0.12 0.08 -0.04 0.00 0.31 0.00 0.00 61.69 62.16 2gqj s THR 34 Cb -0.01 -2.94 0.22 0.00 0.01 0.00 0.00 72.50 69.78 2gqj s THR 34 CO 0.09 -0.02 1.70 0.03 -0.69 0.00 0.00 174.62 175.73 2gqj h ARG 35 N 0.36 0.33 -0.66 4.92 2.47 -2.01 0.49 114.38 120.28 2gqj h ARG 35 Ca -0.50 -0.02 -0.06 0.00 -1.26 0.00 0.00 59.98 58.14 2gqj h ARG 35 Cb 1.32 -0.07 -0.03 0.00 -1.65 0.00 0.00 29.97 29.54 2gqj h ARG 35 CO 0.52 0.22 0.16 0.87 0.56 0.00 0.00 179.97 182.31 2gqj h LYS 36 N 0.34 1.03 -4.02 0.04 6.56 -1.97 -3.45 116.57 115.11 2gqj h LYS 36 Ca 0.42 -0.23 -0.35 0.00 -1.06 0.00 0.00 60.65 59.42 2gqj h LYS 36 Cb 0.68 -0.14 0.06 0.00 -0.57 0.00 0.00 32.23 32.26 2gqj h LYS 36 CO -0.46 0.91 -0.53 0.25 -2.06 0.00 0.00 179.45 177.56 2gqj n THR 37 N -4.25 -1.82 0.03 -0.16 -2.24 0.16 -4.72 114.28 101.29 2gqj n THR 37 Ca 0.05 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.83 2gqj n THR 37 Cb 0.25 -3.20 0.00 0.00 -2.10 0.00 0.00 70.33 65.28 2gqj n THR 37 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 2gqj n LEU 38 N -3.59 0.20 0.07 3.22 7.99 -1.26 -4.40 117.00 119.24 2gqj n LEU 38 Ca -0.09 0.10 -0.02 0.00 -0.01 0.00 0.00 56.01 55.99 2gqj n LEU 38 Cb 0.60 -0.01 -0.06 0.00 -0.11 0.00 0.00 43.42 43.84 2gqj n LEU 38 CO 0.42 -0.40 0.09 -0.37 -1.51 0.00 0.00 177.39 175.62 2gqj h VAL 39 N 0.00 1.05 0.00 4.08 -1.51 -1.97 -3.25 116.25 114.66 2gqj h VAL 39 Ca 0.00 -2.61 -0.28 0.00 -1.23 0.00 0.00 66.70 62.58 2gqj h VAL 39 Cb 0.39 2.48 -0.05 0.00 -2.13 0.00 0.00 31.29 31.97 2gqj h VAL 39 CO 0.00 0.60 -2.23 0.61 -1.23 0.00 0.00 177.57 175.32 2gqj n GLY 40 N 1.34 -0.93 0.22 5.19 0.00 -1.26 -3.97 105.19 105.78 2gqj n GLY 40 Ca -0.03 -0.35 -0.11 0.00 0.00 0.00 0.00 46.02 45.53 2gqj n GLY 40 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 2gqj h LEU 41 N 0.00 0.72 -0.24 0.99 5.85 -1.77 0.33 115.31 121.19 2gqj h LEU 41 Ca -0.42 -0.33 -0.06 0.00 0.84 0.00 0.00 57.88 57.92 2gqj h LEU 41 Cb 1.94 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 42.77 2gqj h LEU 41 CO 0.02 0.87 -0.08 0.11 -0.34 0.00 0.00 178.44 179.02 2gqj h LYS 42 N 0.54 0.48 -0.20 1.25 1.57 -1.78 0.83 116.57 119.26 2gqj h LYS 42 Ca 0.11 -0.19 -0.12 0.00 -1.87 0.00 0.00 60.65 58.57 2gqj h LYS 42 Cb 0.52 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.80 2gqj h LYS 42 CO 0.03 0.72 -0.40 0.87 -0.57 0.00 0.00 179.45 180.10 2gqj h LYS 43 N 0.21 0.46 0.31 3.15 1.57 -1.67 -3.14 116.57 117.46 2gqj h LYS 43 Ca 0.06 -0.23 -0.02 0.00 -1.87 0.00 0.00 60.65 58.59 2gqj h LYS 43 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.87 2gqj h LYS 43 CO 0.03 0.79 -0.15 1.25 -0.57 0.00 0.00 179.45 180.80 2gqj h HIS 44 N 0.38 -0.39 -0.77 -1.35 2.76 -0.26 -3.14 115.15 112.38 2gqj h HIS 44 Ca 0.03 -0.01 0.22 0.00 -2.20 0.00 0.00 60.37 58.42 2gqj h HIS 44 Cb 0.87 0.13 -0.03 0.00 1.55 0.00 0.00 27.41 29.93 2gqj h HIS 44 CO 0.03 -0.09 0.94 0.00 -1.30 0.00 0.00 177.93 177.51 2gqj h MET 45 N -1.01 0.00 -0.28 5.26 -0.00 -0.90 -0.38 114.93 117.62 2gqj h MET 45 Ca -0.04 0.00 0.06 0.00 -0.00 0.00 0.00 59.70 59.72 2gqj h MET 45 Cb 0.47 0.00 -0.08 0.00 -0.00 0.00 0.00 31.60 31.99 2gqj h MET 45 CO 0.07 0.00 -0.39 0.93 -0.00 0.00 0.00 176.91 177.52 2gqj h GLU 46 N 0.00 -0.36 0.05 -0.10 4.39 -1.49 -2.81 114.58 114.27 2gqj h GLU 46 Ca 0.37 0.02 -0.30 0.00 0.34 0.00 0.00 59.36 59.80 2gqj h GLU 46 Cb 2.25 0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 30.95 2gqj h GLU 46 CO -0.00 -0.24 -1.60 -0.39 -1.16 0.00 0.00 179.01 175.62 2gqj h VAL 47 N -0.37 1.02 -0.87 3.13 -1.51 -1.28 -3.38 116.25 112.99 2gqj h VAL 47 Ca 0.12 -2.78 0.12 0.00 -1.23 0.00 0.00 66.70 62.93 2gqj h VAL 47 Cb 0.58 2.59 -0.13 0.00 -2.13 0.00 0.00 31.29 32.21 2gqj h VAL 47 CO -0.48 0.71 -0.40 0.00 -1.23 0.00 0.00 177.57 176.17 2gqj h GLN 49 N 0.00 0.43 -0.01 0.00 3.07 -1.69 0.22 115.11 117.13 2gqj h GLN 49 Ca 0.25 -0.03 -0.01 0.00 0.09 0.00 0.00 58.65 58.95 2gqj h GLN 49 Cb 0.46 -0.10 0.00 0.00 0.08 0.00 0.00 27.48 27.93 2gqj h GLN 49 CO -0.85 0.28 -0.03 0.87 0.09 0.00 0.00 178.83 179.19 2gqj h LYS 50 N 0.44 0.04 -0.16 0.06 1.57 0.19 -3.31 116.57 115.40 2gqj h LYS 50 Ca 0.66 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 59.44 2gqj h LYS 50 Cb 1.49 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.77 2gqj h LYS 50 CO -0.43 0.64 -0.05 -0.07 -0.57 0.00 0.00 179.45 178.97 2gqj h LEU 51 N -0.54 -0.17 -0.72 2.94 3.38 0.57 -2.36 115.31 118.41 2gqj h LEU 51 Ca -0.00 0.05 0.25 0.00 0.09 0.00 0.00 57.88 58.27 2gqj h LEU 51 Cb 0.64 0.11 -0.13 0.00 0.09 0.00 0.00 40.66 41.37 2gqj h LEU 51 CO 0.01 -0.06 0.20 1.67 0.09 0.00 0.00 178.44 180.34 2gqj n GLN 52 N -5.19 -0.05 -0.03 1.13 0.00 0.61 0.14 117.38 114.00 2gqj n GLN 52 Ca -0.03 1.03 -0.13 0.00 -0.00 0.00 0.00 57.00 57.87 2gqj n GLN 52 Cb 0.11 -1.75 -0.10 0.00 0.00 0.00 0.00 30.24 28.50 2gqj n GLN 52 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.06 177.28 2gqj h ASP 53 N 0.00 0.02 0.90 1.69 1.82 -1.55 -2.29 116.42 117.01 2gqj h ASP 53 Ca 0.52 -0.60 -0.04 0.00 -0.39 0.00 0.00 57.03 56.52 2gqj h ASP 53 Cb 1.25 -0.01 0.01 0.00 0.68 0.00 0.00 39.33 41.27 2gqj h ASP 53 CO -0.61 0.62 -0.45 0.00 -1.61 0.00 0.00 179.24 177.19 2gqj h ALA 54 N 0.41 -1.23 -0.95 -0.78 0.00 0.13 -2.78 119.26 114.05 2gqj h ALA 54 Ca -0.00 -0.27 0.18 0.00 0.00 0.00 0.00 54.91 54.82 2gqj h ALA 54 Cb 0.61 0.49 -0.08 0.00 0.00 0.00 0.00 17.79 18.81 2gqj h ALA 54 CO 0.00 -1.20 0.60 -0.07 0.00 0.00 0.00 179.25 178.59 2gqj h LEU 55 N -1.23 0.65 -9.51 0.00 3.38 -0.28 -3.42 115.31 104.91 2gqj h LEU 55 Ca -0.12 0.06 -0.60 0.00 0.09 0.00 0.00 57.88 57.31 2gqj h LEU 55 Cb 0.95 -0.06 0.08 0.00 0.09 0.00 0.00 40.66 41.72 2gqj h LEU 55 CO 0.19 0.27 0.51 1.17 0.09 0.00 0.00 178.44 180.67 2gqj n LYS 56 N -4.62 1.77 -1.69 1.13 4.81 -0.86 -4.24 118.16 114.46 2gqj n LYS 56 Ca 0.20 0.63 -0.22 0.00 -0.87 0.00 0.00 58.31 58.06 2gqj n LYS 56 Cb 0.57 -2.24 0.14 0.00 0.02 0.00 0.00 35.03 33.52 2gqj n LYS 56 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 2gqj n GLN 58 N -2.99 0.00 -0.23 0.00 7.27 -1.26 -4.08 117.38 116.10 2gqj n GLN 58 Ca 0.13 0.00 -0.00 0.00 0.07 0.00 0.00 57.00 57.20 2gqj n GLN 58 Cb 0.46 -0.35 0.11 0.00 2.41 0.00 0.00 30.24 32.87 2gqj n GLN 58 CO 0.00 0.00 0.00 0.45 0.07 0.00 0.00 177.06 177.58 2gqj h HIS 59 N 0.00 0.60 0.00 3.69 3.86 -1.99 -2.82 115.15 118.48 2gqj h HIS 59 Ca 0.00 0.03 -0.07 0.00 -1.16 0.00 0.00 60.37 59.16 2gqj h HIS 59 Cb 0.48 -0.17 -0.01 0.00 1.06 0.00 0.00 27.41 28.76 2gqj h HIS 59 CO 0.00 0.24 -1.94 0.00 0.86 0.00 0.00 177.93 177.09 2gqj n ARG 61 N -2.42 -4.25 -4.22 0.00 3.00 -1.07 -5.03 116.66 102.68 2gqj n ARG 61 Ca -0.09 0.80 -0.16 0.00 -0.01 0.00 0.00 57.85 58.39 2gqj n ARG 61 Cb 0.69 -5.59 -0.14 0.00 0.00 0.00 0.00 32.46 27.42 2gqj n ARG 61 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.63 177.78 2gqj s LYS 62 N -4.81 0.58 -0.07 5.56 1.02 -1.26 -4.90 119.74 115.87 2gqj s LYS 62 Ca 0.20 -0.41 -0.20 0.00 0.02 0.00 0.00 55.97 55.59 2gqj s LYS 62 Cb -0.03 -0.52 -0.04 0.00 -0.52 0.00 0.00 37.83 36.71 2gqj s LYS 62 CO 0.68 0.13 0.56 -1.14 -0.92 0.00 0.00 175.35 174.67 2gqj s GLN 63 N -0.56 4.34 -0.12 1.68 -0.44 -1.26 -0.92 119.66 122.38 2gqj s GLN 63 Ca -0.00 0.63 -0.01 0.00 -2.50 0.00 0.00 55.36 53.49 2gqj s GLN 63 Cb -0.05 -3.41 -0.02 0.00 -1.64 0.00 0.00 33.01 27.90 2gqj s GLN 63 CO 0.00 0.21 -0.10 -0.06 0.50 0.00 0.00 175.29 175.84 2gqj s PHE 64 N 0.38 2.87 -0.20 1.67 0.40 -1.26 -4.98 117.98 116.87 2gqj s PHE 64 Ca 0.30 -0.39 -0.01 0.00 -0.60 0.00 0.00 56.93 56.23 2gqj s PHE 64 Cb -0.17 -1.83 0.12 0.00 0.51 0.00 0.00 43.02 41.66 2gqj s PHE 64 CO 0.14 -0.04 2.05 1.63 0.70 0.00 0.00 175.22 179.71 2gqj n LYS 65 N 3.19 1.52 -3.21 0.44 4.01 -1.26 -4.66 118.16 118.18 2gqj n LYS 65 Ca -0.18 -0.99 0.04 0.00 -0.51 0.00 0.00 58.31 56.68 2gqj n LYS 65 Cb 0.53 -1.40 -0.03 0.00 -0.51 0.00 0.00 35.03 33.62 2gqj n LYS 65 CO 0.00 0.00 0.00 0.45 -1.11 0.00 0.00 177.40 176.74 2gqj s SER 66 N 0.89 -0.41 0.13 4.39 0.15 -1.26 -5.04 113.70 112.54 2gqj s SER 66 Ca 0.20 0.37 -0.19 0.00 0.70 0.00 0.00 55.95 57.03 2gqj s SER 66 Cb 0.16 1.39 -0.03 0.00 -1.71 0.00 0.00 66.02 65.83 2gqj s SER 66 CO -0.01 -0.08 1.74 0.50 1.20 0.00 0.00 173.24 176.59 2gqj h LYS 67 N 7.73 0.12 -0.91 5.44 3.64 -1.97 -2.14 116.57 128.48 2gqj h LYS 67 Ca -0.14 -0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.30 2gqj h LYS 67 Cb 1.15 -0.03 -0.06 0.00 -0.41 0.00 0.00 32.23 32.88 2gqj h LYS 67 CO -0.03 0.08 0.57 0.00 -2.27 0.00 0.00 179.45 177.80 2gqj h ALA 68 N 1.15 1.25 -0.54 5.00 0.00 -1.99 -1.77 119.26 122.37 2gqj h ALA 68 Ca 0.09 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 2gqj h ALA 68 Cb 0.09 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.59 2gqj h ALA 68 CO -0.12 0.34 0.24 0.78 0.00 0.00 0.00 179.25 180.49 2gqj h GLY 69 N 1.05 0.82 1.02 0.00 0.00 -1.83 -2.57 103.07 101.56 2gqj h GLY 69 Ca 0.39 -0.39 -0.03 0.00 0.00 0.00 0.00 47.33 47.30 2gqj h GLY 69 CO -0.17 0.37 0.34 -2.00 0.00 0.00 0.00 176.54 175.08 2gqj h LEU 70 N 0.76 0.99 -0.09 3.11 5.85 -0.71 0.26 115.31 125.48 2gqj h LEU 70 Ca 0.19 -0.15 0.02 0.00 0.84 0.00 0.00 57.88 58.78 2gqj h LEU 70 Cb 0.11 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 40.87 2gqj h LEU 70 CO -0.02 0.87 -0.01 0.78 -0.34 0.00 0.00 178.44 179.71 2gqj h ASN 71 N 1.05 -0.06 0.92 1.25 2.35 -1.24 0.23 115.58 120.08 2gqj h ASN 71 Ca 0.25 0.02 -0.09 0.00 -0.55 0.00 0.00 56.30 55.94 2gqj h ASN 71 Cb 0.15 0.05 -0.01 0.00 0.05 0.00 0.00 38.32 38.56 2gqj h ASN 71 CO -0.03 -0.02 -0.43 0.22 -1.65 0.00 0.00 177.43 175.53 2gqj h TYR 72 N 0.01 0.00 -0.03 1.19 3.20 -1.37 -1.74 116.97 118.23 2gqj h TYR 72 Ca 0.04 0.00 -0.03 0.00 3.14 0.00 0.00 58.73 61.89 2gqj h TYR 72 Cb 0.06 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.33 2gqj h TYR 72 CO -0.14 0.43 -0.08 1.25 -1.64 0.00 0.00 178.16 177.98 2gqj h HIS 73 N 0.00 0.14 -0.23 -3.82 -0.00 0.10 -1.76 115.15 109.57 2gqj h HIS 73 Ca -0.00 -0.05 -0.09 0.00 -0.00 0.00 0.00 60.37 60.23 2gqj h HIS 73 Cb 1.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 27.41 28.38 2gqj h HIS 73 CO 0.00 0.67 -0.19 1.15 -0.00 0.00 0.00 177.93 179.56 2gqj h THR 74 N -0.43 1.31 0.00 6.26 2.02 -0.58 0.49 112.91 122.00 2gqj h THR 74 Ca 0.00 -1.33 -0.02 0.00 0.77 0.00 0.00 66.41 65.83 2gqj h THR 74 Cb 0.67 1.66 -0.00 0.00 -1.74 0.00 0.00 68.15 68.73 2gqj h THR 74 CO 0.02 0.41 -0.10 0.00 0.37 0.00 0.00 175.52 176.22 2gqj h MET 75 N 0.24 0.00 0.00 6.66 -0.00 -1.41 0.74 114.93 121.17 2gqj h MET 75 Ca 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.74 2gqj h MET 75 Cb 0.73 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.33 2gqj h MET 75 CO 0.05 0.10 -0.48 0.00 -0.00 0.00 0.00 176.91 176.58 2gqj n ALA 76 N -2.24 0.42 0.39 -3.00 0.00 -0.66 -4.36 120.51 111.05 2gqj n ALA 76 Ca -0.02 -0.43 -0.16 0.00 0.00 0.00 0.00 53.44 52.83 2gqj n ALA 76 Cb 0.24 0.01 -0.08 0.00 0.00 0.00 0.00 19.45 19.62 2gqj n ALA 76 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 2gqj h GLU 77 N -0.74 -0.97 -4.40 0.00 4.39 -0.08 -3.35 114.58 109.42 2gqj h GLU 77 Ca 0.00 0.07 -0.75 0.00 0.34 0.00 0.00 59.36 59.02 2gqj h GLU 77 Cb 0.48 0.22 -0.21 0.00 -0.10 0.00 0.00 28.75 29.13 2gqj h GLU 77 CO 0.00 -0.63 0.89 -1.01 -1.16 0.00 0.00 179.01 177.10 2gqj s HIS 78 N -5.02 3.66 -0.27 4.33 3.76 0.25 -4.92 115.29 117.08 2gqj s HIS 78 Ca -0.15 -2.13 -0.26 0.00 -0.15 0.00 0.00 55.06 52.37 2gqj s HIS 78 Cb 0.02 -4.13 0.15 0.00 1.11 0.00 0.00 32.58 29.73 2gqj s HIS 78 CO 0.48 -1.25 1.20 0.45 -0.85 0.00 0.00 174.74 174.76 2gqj s SER 79 N 2.52 -0.26 -0.20 1.40 0.15 -1.24 -4.21 113.70 111.85 2gqj s SER 79 Ca 0.35 0.46 -0.30 0.00 0.70 0.00 0.00 55.95 57.16 2gqj s SER 79 Cb -0.06 0.45 -0.14 0.00 -1.71 0.00 0.00 66.02 64.57 2gqj s SER 79 CO -0.05 -0.12 0.95 0.00 1.20 0.00 0.00 173.24 175.22 2gqj n ALA 80 N 1.63 -1.64 -2.71 5.45 0.00 -1.26 -4.92 120.51 117.06 2gqj n ALA 80 Ca -0.10 0.37 -0.28 0.00 0.00 0.00 0.00 53.44 53.43 2gqj n ALA 80 Cb 0.57 -1.27 -0.07 0.00 0.00 0.00 0.00 19.45 18.67 2gqj n ALA 80 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 2gqj s LYS 81 N 1.22 2.61 0.08 0.00 1.02 -1.26 -5.10 119.74 118.31 2gqj s LYS 81 Ca 0.68 -0.91 -0.01 0.00 0.02 0.00 0.00 55.97 55.75 2gqj s LYS 81 Cb -0.96 -2.53 0.02 0.00 -0.52 0.00 0.00 37.83 33.84 2gqj s LYS 81 CO 0.49 0.51 0.07 -0.35 -0.92 0.00 0.00 175.35 175.15 2gqj n PRO 82 N 0.16 -1.16 -0.99 -1.68 -0.04 -1.26 -4.56 135.00 125.46 2gqj n PRO 82 Ca -0.10 -0.11 -0.33 0.00 -0.04 0.00 0.00 63.50 62.93 2gqj n PRO 82 Cb 0.53 -0.10 0.02 0.00 -0.04 0.00 0.00 33.50 33.91 2gqj n PRO 82 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2gqj n SER 83 N -3.12 -3.98 -3.08 3.54 2.88 -1.26 -3.03 113.62 105.57 2gqj n SER 83 Ca 0.01 0.40 -0.17 0.00 -1.33 0.00 0.00 58.87 57.78 2gqj n SER 83 Cb 0.04 -0.70 0.07 0.00 -0.75 0.00 0.00 64.21 62.87 2gqj n SER 83 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 2gqj n ASP 84 N 2.50 -3.50 -2.59 -3.46 8.00 -1.26 -4.98 116.55 111.26 2gqj n ASP 84 Ca 0.03 -0.50 0.00 0.00 0.71 0.00 0.00 54.79 55.04 2gqj n ASP 84 Cb 0.44 -4.38 0.01 0.00 -0.02 0.00 0.00 41.12 37.16 2gqj n ASP 84 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2gqj n ALA 85 N -4.04 -1.98 -3.48 2.24 0.00 -1.17 -5.02 120.51 107.06 2gqj n ALA 85 Ca -0.14 -0.53 -0.19 0.00 0.00 0.00 0.00 53.44 52.57 2gqj n ALA 85 Cb 0.61 0.18 0.09 0.00 0.00 0.00 0.00 19.45 20.33 2gqj n ALA 85 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 2gqj n GLU 86 N -0.51 -7.08 -0.98 0.00 1.02 -1.26 -4.92 120.64 106.90 2gqj n GLU 86 Ca 0.01 0.84 -0.37 0.00 -0.02 0.00 0.00 57.16 57.63 2gqj n GLU 86 Cb 0.35 -5.87 0.05 0.00 -0.02 0.00 0.00 31.44 25.95 2gqj n GLU 86 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2gqj n ALA 87 N -4.43 -5.41 -0.92 0.62 0.00 -1.26 -4.40 120.51 104.71 2gqj n ALA 87 Ca -0.19 -0.90 -0.43 0.00 0.00 0.00 0.00 53.44 51.92 2gqj n ALA 87 Cb 0.63 -1.09 -0.09 0.00 0.00 0.00 0.00 19.45 18.91 2gqj n ALA 87 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2gqj n SER 88 N 3.11 0.56 -4.68 0.00 2.88 -1.26 -4.89 113.62 109.32 2gqj n SER 88 Ca -0.01 0.51 -0.23 0.00 -1.33 0.00 0.00 58.87 57.80 2gqj n SER 88 Cb 0.62 -0.65 -0.07 0.00 -0.75 0.00 0.00 64.21 63.36 2gqj n SER 88 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 2gqj s GLU 89 N 4.20 2.43 0.13 -1.46 2.56 -1.26 -5.01 118.70 120.29 2gqj s GLU 89 Ca 0.86 -1.30 -0.07 0.00 0.00 0.00 0.00 54.97 54.46 2gqj s GLU 89 Cb -1.08 -2.27 0.16 0.00 2.00 0.00 0.00 34.13 32.95 2gqj s GLU 89 CO 0.48 0.39 0.78 0.41 -0.56 0.00 0.00 175.26 176.76 2gqj n GLY 90 N -0.83 -0.96 0.00 -1.50 0.00 -1.26 -4.48 105.19 96.17 2gqj n GLY 90 Ca -0.07 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.50 2gqj n GLY 90 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2gqj n GLY 91 N -1.27 -1.72 3.60 -0.02 0.00 -1.26 -5.19 105.19 99.34 2gqj n GLY 91 Ca 0.06 0.71 -0.04 0.00 0.00 0.00 0.00 46.02 46.76 2gqj n GLY 91 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2gqj s GLU 92 N 0.00 0.33 -1.03 1.61 2.56 -1.26 -5.00 118.70 115.90 2gqj s GLU 92 Ca 0.00 -0.13 -0.05 0.00 0.00 0.00 0.00 54.97 54.79 2gqj s GLU 92 Cb 0.00 0.15 0.01 0.00 2.00 0.00 0.00 34.13 36.28 2gqj s GLU 92 CO 0.00 -0.15 0.89 0.43 -0.56 0.00 0.00 175.26 175.88 2gqj n SER 93 N -0.15 -4.49 -4.15 -1.70 7.64 -1.26 -4.84 113.62 104.67 2gqj n SER 93 Ca -0.01 -0.44 -0.57 0.00 1.01 0.00 0.00 58.87 58.86 2gqj n SER 93 Cb 0.59 -4.09 -0.08 0.00 -1.01 0.00 0.00 64.21 59.62 2gqj n SER 93 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2gqj n GLY 94 N -1.53 -0.02 1.35 0.23 0.00 -1.26 -4.92 105.19 99.04 2gqj n GLY 94 Ca -0.06 0.80 -0.12 0.00 0.00 0.00 0.00 46.02 46.65 2gqj n GLY 94 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2gqj n PRO 95 N 2.56 -1.85 -4.17 1.61 -0.04 -1.26 -5.10 135.00 126.75 2gqj n PRO 95 Ca 0.23 -0.67 -0.15 0.00 -0.04 0.00 0.00 63.50 62.87 2gqj n PRO 95 Cb 0.00 -0.63 -0.07 0.00 -0.04 0.00 0.00 33.50 32.76 2gqj n PRO 95 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 2gqj s SER 96 N -2.64 0.82 0.05 3.54 1.04 -1.26 -5.15 113.70 110.10 2gqj s SER 96 Ca 0.27 -1.48 -0.14 0.00 0.48 0.00 0.00 55.95 55.09 2gqj s SER 96 Cb -0.03 0.54 -0.06 0.00 0.10 0.00 0.00 66.02 66.57 2gqj s SER 96 CO 0.21 -1.08 0.44 -0.94 0.98 0.00 0.00 173.24 172.86 2gqj s SER 97 N -3.23 6.79 0.00 7.02 1.04 -1.26 -4.88 113.70 119.17 2gqj s SER 97 Ca 0.35 0.96 0.00 0.00 0.48 0.00 0.00 55.95 57.74 2gqj s SER 97 Cb 0.03 -2.25 0.00 0.00 0.10 0.00 0.00 66.02 63.90 2gqj s SER 97 CO 0.19 0.24 0.00 0.61 0.98 0.00 0.00 173.24 175.26