#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gqj s SER 2 N 0.00 -0.71 -0.11 1.61 1.04 -1.26 -5.08 113.70 109.20 2gqj s SER 2 Ca 0.00 1.33 -0.07 0.00 0.48 0.00 0.00 55.95 57.68 2gqj s SER 2 Cb 0.00 1.33 -0.05 0.00 0.10 0.00 0.00 66.02 67.40 2gqj s SER 2 CO 0.00 -0.27 -0.17 -1.20 0.98 0.00 0.00 173.24 172.58 2gqj n SER 3 N 2.57 1.09 0.00 7.02 7.64 -1.26 -5.12 113.62 125.55 2gqj n SER 3 Ca -0.14 0.18 0.00 0.00 1.01 0.00 0.00 58.87 59.92 2gqj n SER 3 Cb 0.55 -0.43 0.00 0.00 -1.01 0.00 0.00 64.21 63.32 2gqj n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2gqj n GLY 4 N 2.24 1.53 3.17 0.23 0.00 -1.26 -5.15 105.19 105.95 2gqj n GLY 4 Ca -0.22 -0.41 -0.04 0.00 0.00 0.00 0.00 46.02 45.35 2gqj n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2gqj s SER 5 N 0.00 -0.58 0.32 1.61 1.04 -1.26 -5.17 113.70 109.66 2gqj s SER 5 Ca 0.00 0.79 0.09 0.00 0.48 0.00 0.00 55.95 57.31 2gqj s SER 5 Cb 0.00 1.67 -0.04 0.00 0.10 0.00 0.00 66.02 67.75 2gqj s SER 5 CO 0.00 -0.26 0.10 -0.94 0.98 0.00 0.00 173.24 173.12 2gqj s SER 6 N 2.71 4.67 0.00 7.02 1.04 -1.26 -5.09 113.70 122.79 2gqj s SER 6 Ca 0.09 -0.72 0.00 0.00 0.48 0.00 0.00 55.95 55.80 2gqj s SER 6 Cb -0.14 -0.79 0.00 0.00 0.10 0.00 0.00 66.02 65.19 2gqj s SER 6 CO -0.17 -0.21 0.00 0.61 0.98 0.00 0.00 173.24 174.45 2gqj n GLY 7 N -1.08 -0.75 3.62 7.32 0.00 -1.26 -5.18 105.19 107.87 2gqj n GLY 7 Ca -0.04 0.65 -0.30 0.00 0.00 0.00 0.00 46.02 46.34 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 0.00 -0.73 0.00 1.61 0.04 -1.26 -5.01 135.00 129.65 2gqj s PRO 8 Ca 0.00 0.11 0.00 0.00 0.04 0.00 0.00 61.00 61.15 2gqj s PRO 8 Cb 0.00 -1.64 0.00 0.00 0.04 0.00 0.00 34.50 32.90 2gqj s PRO 8 CO 0.00 -3.42 0.16 0.41 0.04 0.00 0.00 177.00 174.19 2gqj n GLY 9 N -0.99 -2.02 0.00 0.56 0.00 -1.26 -5.04 105.19 96.44 2gqj n GLY 9 Ca 0.10 0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.23 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 -0.22 0.74 0.24 -0.02 0.00 -1.26 -4.82 105.19 99.85 2gqj n GLY 10 Ca 0.00 -2.04 -0.10 0.00 0.00 0.00 0.00 46.02 43.88 2gqj n GLY 10 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2gqj h PRO 11 N 8.14 0.73 -2.99 1.61 0.13 -2.07 -3.40 132.00 134.16 2gqj h PRO 11 Ca 0.00 -0.38 -0.58 0.00 -0.87 0.00 0.00 66.00 64.17 2gqj h PRO 11 Cb 0.00 0.01 -0.40 0.00 0.13 0.00 0.00 31.00 30.74 2gqj h PRO 11 CO 0.00 1.00 -0.78 -1.21 -0.23 0.00 0.00 178.00 176.78 2gqj s GLU 12 N -4.30 0.75 -0.19 0.86 8.01 -1.26 -4.98 118.70 117.59 2gqj s GLU 12 Ca -0.09 -1.34 -0.20 0.00 0.01 0.00 0.00 54.97 53.35 2gqj s GLU 12 Cb 0.12 -1.76 -0.21 0.00 -4.31 0.00 0.00 34.13 27.97 2gqj s GLU 12 CO 0.85 -1.11 0.27 0.93 0.01 0.00 0.00 175.26 176.21 2gqj h GLU 13 N 7.43 0.04 0.04 1.61 5.08 -1.88 -3.31 114.58 123.59 2gqj h GLU 13 Ca -0.05 -0.07 -0.37 0.00 -1.00 0.00 0.00 59.36 57.86 2gqj h GLU 13 Cb 0.98 0.03 -0.05 0.00 0.50 0.00 0.00 28.75 30.20 2gqj h GLU 13 CO 0.41 1.03 -2.27 1.04 -1.00 0.00 0.00 179.01 178.23 2gqj n GLN 14 N -4.31 0.69 -0.27 2.33 6.02 -1.26 -4.23 117.38 116.34 2gqj n GLN 14 Ca -0.31 0.18 -0.06 0.00 -0.01 0.00 0.00 57.00 56.80 2gqj n GLN 14 Cb 0.72 -1.60 0.06 0.00 1.02 0.00 0.00 30.24 30.44 2gqj n GLN 14 CO 0.00 0.00 0.00 -1.49 -1.01 0.00 0.00 177.06 174.56 2gqj h TRP 15 N 0.02 1.13 0.00 1.08 6.55 -1.94 -1.47 115.95 121.32 2gqj h TRP 15 Ca -0.51 -0.08 -0.00 0.00 0.95 0.00 0.00 58.89 59.25 2gqj h TRP 15 Cb 1.99 -0.34 -0.00 0.00 -0.86 0.00 0.00 29.16 29.95 2gqj h TRP 15 CO 0.04 0.86 -0.00 0.37 -1.05 0.00 0.00 178.44 178.65 2gqj h GLN 16 N 1.08 0.00 0.00 0.49 4.15 -1.76 0.33 115.11 119.39 2gqj h GLN 16 Ca 0.25 0.00 -0.11 0.00 0.77 0.00 0.00 58.65 59.56 2gqj h GLN 16 Cb 0.19 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 27.87 2gqj h GLN 16 CO -0.02 0.00 -1.33 -2.13 -1.93 0.00 0.00 178.83 173.42 2gqj n ARG 17 N -3.74 0.62 0.06 1.69 0.63 -0.74 -3.10 116.66 112.09 2gqj n ARG 17 Ca -0.03 0.16 0.12 0.00 -0.92 0.00 0.00 57.85 57.18 2gqj n ARG 17 Cb 0.08 -1.79 0.07 0.00 0.45 0.00 0.00 32.46 31.27 2gqj n ARG 17 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 2gqj n ALA 18 N -2.33 2.94 -0.06 5.13 0.00 -0.30 -3.17 120.51 122.72 2gqj n ALA 18 Ca -0.07 -0.30 -0.22 0.00 0.00 0.00 0.00 53.44 52.86 2gqj n ALA 18 Cb 0.74 -1.08 -0.12 0.00 0.00 0.00 0.00 19.45 18.98 2gqj n ALA 18 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 2gqj h ILE 19 N 0.00 0.83 0.00 0.00 2.04 -0.55 -3.13 117.51 116.70 2gqj h ILE 19 Ca 0.00 -2.24 0.00 0.00 1.00 0.00 0.00 64.86 63.62 2gqj h ILE 19 Cb 0.82 2.34 0.00 0.00 -0.74 0.00 0.00 36.82 39.24 2gqj h ILE 19 CO 0.00 0.52 0.00 0.00 0.00 0.00 0.00 178.15 178.67 2gqj n HIS 20 N -4.11 0.00 -0.09 1.37 1.44 -1.18 -2.25 115.22 110.39 2gqj n HIS 20 Ca -0.32 0.00 -0.15 0.00 -2.01 0.00 0.00 57.72 55.24 2gqj n HIS 20 Cb 0.81 -0.48 -0.07 0.00 0.12 0.00 0.00 29.99 30.36 2gqj n HIS 20 CO 0.00 0.00 0.00 -1.91 -2.81 0.00 0.00 176.34 171.62 2gqj n GLU 21 N -1.48 0.52 0.00 -1.40 4.07 -1.19 -4.87 120.64 116.28 2gqj n GLU 21 Ca 0.06 0.55 0.00 0.00 -0.06 0.00 0.00 57.16 57.71 2gqj n GLU 21 Cb 0.28 -1.72 0.00 0.00 -0.06 0.00 0.00 31.44 29.94 2gqj n GLU 21 CO 0.00 0.00 0.00 0.54 -0.06 0.00 0.00 177.13 177.61 2gqj n ARG 22 N -4.50 0.00 0.00 5.31 1.74 -1.18 -5.08 116.66 112.94 2gqj n ARG 22 Ca -0.22 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.86 2gqj n ARG 22 Cb 0.51 -0.37 0.00 0.00 -1.02 0.00 0.00 32.46 31.58 2gqj n ARG 22 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2gqj n GLY 23 N 1.80 -0.12 3.32 -0.13 0.00 -0.96 -5.03 105.19 104.06 2gqj n GLY 23 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 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 -1.67 1.03 -0.61 1.61 1.03 -1.26 -4.74 118.70 114.08 2gqj s GLU 24 Ca 0.00 -0.63 0.04 0.00 0.03 0.00 0.00 54.97 54.41 2gqj s GLU 24 Cb 0.00 0.45 0.16 0.00 -0.80 0.00 0.00 34.13 33.94 2gqj s GLU 24 CO 0.00 -0.39 0.41 0.00 -1.33 0.00 0.00 175.26 173.95 2gqj s ALA 25 N -3.50 3.33 1.40 -0.84 0.00 -1.26 -4.67 121.76 116.22 2gqj s ALA 25 Ca 0.01 -3.48 -0.20 0.00 0.00 0.00 0.00 51.96 48.29 2gqj s ALA 25 Cb 0.01 -2.09 0.32 0.00 0.00 0.00 0.00 23.12 21.37 2gqj s ALA 25 CO -0.10 -2.07 0.72 1.33 0.00 0.00 0.00 175.76 175.65 2gqj n VAL 26 N 2.43 0.00 -1.72 0.00 0.24 -1.26 -4.79 118.33 113.23 2gqj n VAL 26 Ca 0.17 0.00 -0.42 0.00 -2.04 0.00 0.00 64.34 62.04 2gqj n VAL 26 Cb 0.36 -0.82 -0.03 0.00 -1.47 0.00 0.00 33.84 31.88 2gqj n VAL 26 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2gqj n PRO 28 N 7.76 0.41 -0.08 0.00 -0.04 -1.26 0.82 135.00 142.61 2gqj n PRO 28 Ca 0.22 0.04 -0.08 0.00 -0.04 0.00 0.00 63.50 63.64 2gqj n PRO 28 Cb 0.42 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.36 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 -1.08 1.40 0.04 0.52 -1.04 -1.26 -4.82 114.28 108.05 2gqj n THR 29 Ca 0.10 0.17 0.01 0.00 -2.04 0.00 0.00 64.05 62.29 2gqj n THR 29 Cb 0.07 -2.31 -0.01 0.00 -1.82 0.00 0.00 70.33 66.26 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 -1.23 -4.95 -3.66 0.00 4.13 0.24 -4.96 115.26 104.83 2gqj n ASN 31 Ca 0.00 -0.42 -0.28 0.00 1.68 0.00 0.00 54.58 55.55 2gqj n ASN 31 Cb 0.03 -4.00 -0.12 0.00 -1.54 0.00 0.00 39.78 34.15 2gqj n ASN 31 CO 0.00 0.00 0.00 0.68 0.28 0.00 0.00 177.26 178.22 2gqj s VAL 32 N -3.25 1.43 0.18 2.41 -7.23 -1.26 -4.66 120.40 108.02 2gqj s VAL 32 Ca 0.39 -2.97 -0.01 0.00 -1.81 0.00 0.00 61.98 57.59 2gqj s VAL 32 Cb -0.17 -1.98 0.01 0.00 0.56 0.00 0.00 36.38 34.80 2gqj s VAL 32 CO 0.56 -1.02 0.26 1.33 -0.31 0.00 0.00 175.10 175.92 2gqj n VAL 33 N 2.99 0.00 -1.86 1.32 0.24 -1.26 -4.87 118.33 114.89 2gqj n VAL 33 Ca 0.17 -0.92 -0.38 0.00 -2.04 0.00 0.00 64.34 61.17 2gqj n VAL 33 Cb 0.38 0.57 0.03 0.00 -1.47 0.00 0.00 33.84 33.36 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 -2.63 2.23 0.31 3.34 2.01 -1.26 -4.84 115.64 114.80 2gqj s THR 34 Ca 0.15 0.17 0.09 0.00 0.31 0.00 0.00 61.69 62.41 2gqj s THR 34 Cb -0.01 -3.09 0.31 0.00 0.01 0.00 0.00 72.50 69.73 2gqj s THR 34 CO 0.11 -0.00 1.68 0.03 -0.69 0.00 0.00 174.62 175.75 2gqj h ARG 35 N 1.60 0.37 0.00 4.92 3.08 -2.02 0.94 114.38 123.28 2gqj h ARG 35 Ca -0.51 -0.02 -0.08 0.00 0.07 0.00 0.00 59.98 59.44 2gqj h ARG 35 Cb 1.29 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 31.25 2gqj h ARG 35 CO 0.58 0.24 -0.38 0.87 -1.07 0.00 0.00 179.97 180.21 2gqj h LYS 36 N 0.38 0.00 -3.97 0.04 6.56 -1.99 -3.45 116.57 114.14 2gqj h LYS 36 Ca 0.64 0.00 -0.20 0.00 -1.06 0.00 0.00 60.65 60.03 2gqj h LYS 36 Cb 1.33 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.98 2gqj h LYS 36 CO -0.57 0.38 -0.25 0.25 -2.06 0.00 0.00 179.45 177.20 2gqj n THR 37 N -3.96 -0.45 -0.01 -0.16 -2.24 0.33 -4.71 114.28 103.08 2gqj n THR 37 Ca -0.02 0.00 -0.05 0.00 -2.27 0.00 0.00 64.05 61.71 2gqj n THR 37 Cb 0.43 -1.40 -0.02 0.00 -2.10 0.00 0.00 70.33 67.25 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 -2.71 0.88 0.01 3.22 7.99 -1.26 -4.20 117.00 120.94 2gqj n LEU 38 Ca -0.12 0.13 -0.09 0.00 -0.01 0.00 0.00 56.01 55.92 2gqj n LEU 38 Cb 0.58 -0.32 -0.13 0.00 -0.11 0.00 0.00 43.42 43.44 2gqj n LEU 38 CO 0.14 -0.20 -0.33 -0.37 -1.51 0.00 0.00 177.39 175.11 2gqj h VAL 39 N -0.26 1.11 0.00 4.08 -1.51 -1.96 -3.34 116.25 114.37 2gqj h VAL 39 Ca -0.10 -2.90 -0.03 0.00 -1.23 0.00 0.00 66.70 62.44 2gqj h VAL 39 Cb 0.75 2.57 -0.01 0.00 -2.13 0.00 0.00 31.29 32.48 2gqj h VAL 39 CO -0.06 0.67 -1.40 0.61 -1.23 0.00 0.00 177.57 176.15 2gqj n GLY 40 N 1.53 -1.28 0.24 5.19 0.00 -1.26 -3.57 105.19 106.04 2gqj n GLY 40 Ca -0.13 -0.31 0.13 0.00 0.00 0.00 0.00 46.02 45.71 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 0.00 0.00 0.99 5.85 -1.73 -1.91 115.31 118.51 2gqj h LEU 41 Ca -0.04 0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.52 2gqj h LEU 41 Cb 1.11 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.12 2gqj h LEU 41 CO 0.01 0.14 -1.01 0.11 -0.34 0.00 0.00 178.44 177.34 2gqj h LYS 42 N 0.00 0.00 0.00 1.25 1.57 -1.70 -2.95 116.57 114.74 2gqj h LYS 42 Ca -0.00 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2gqj h LYS 42 Cb 0.67 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.98 2gqj h LYS 42 CO 0.02 0.70 0.00 1.63 -0.57 0.00 0.00 179.45 181.23 2gqj n LYS 43 N -4.49 0.04 -0.11 3.15 5.02 -1.23 -2.82 118.16 117.71 2gqj n LYS 43 Ca -0.24 0.41 -0.22 0.00 -2.02 0.00 0.00 58.31 56.24 2gqj n LYS 43 Cb 0.55 -1.59 -0.09 0.00 -0.02 0.00 0.00 35.03 33.88 2gqj n LYS 43 CO 0.00 0.00 0.00 1.58 -0.52 0.00 0.00 177.40 178.46 2gqj n HIS 44 N -1.67 0.52 0.28 2.13 -0.00 -0.72 -4.22 115.22 111.55 2gqj n HIS 44 Ca 0.01 0.23 0.14 0.00 0.46 0.00 0.00 57.72 58.56 2gqj n HIS 44 Cb 0.09 -0.96 0.68 0.00 -0.12 0.00 0.00 29.99 29.68 2gqj n HIS 44 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 2gqj h MET 45 N -1.00 0.00 0.06 1.57 -0.00 -1.35 -0.82 114.93 113.40 2gqj h MET 45 Ca -0.41 0.00 0.02 0.00 -0.00 0.00 0.00 59.70 59.31 2gqj h MET 45 Cb 1.30 0.00 -0.05 0.00 -0.00 0.00 0.00 31.60 32.85 2gqj h MET 45 CO -0.25 0.00 -0.47 0.93 -0.00 0.00 0.00 176.91 177.12 2gqj h GLU 46 N 0.00 -0.64 0.00 -0.10 4.39 -1.70 -3.05 114.58 113.48 2gqj h GLU 46 Ca 0.05 0.04 -0.12 0.00 0.34 0.00 0.00 59.36 59.67 2gqj h GLU 46 Cb 0.99 0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 29.76 2gqj h GLU 46 CO -0.00 -0.43 -1.45 1.33 -1.16 0.00 0.00 179.01 177.31 2gqj n VAL 47 N -5.47 0.93 -0.23 3.13 0.24 -0.78 -4.31 118.33 111.85 2gqj n VAL 47 Ca -0.07 -0.65 0.15 0.00 -2.04 0.00 0.00 64.34 61.73 2gqj n VAL 47 Cb 0.39 -0.54 0.28 0.00 -1.47 0.00 0.00 33.84 32.50 2gqj n VAL 47 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2gqj h GLN 49 N 0.00 -0.37 -1.12 0.00 1.08 -1.75 0.16 115.11 113.12 2gqj h GLN 49 Ca 0.48 0.02 0.35 0.00 -1.45 0.00 0.00 58.65 58.05 2gqj h GLN 49 Cb 1.12 0.08 -0.13 0.00 -0.05 0.00 0.00 27.48 28.50 2gqj h GLN 49 CO -0.60 -0.24 0.69 1.57 -0.95 0.00 0.00 178.83 179.30 2gqj h LYS 50 N -0.38 0.25 0.36 1.46 2.10 0.56 0.86 116.57 121.79 2gqj h LYS 50 Ca 0.11 -0.02 -0.02 0.00 -2.00 0.00 0.00 60.65 58.72 2gqj h LYS 50 Cb 0.55 -0.06 0.00 0.00 -0.90 0.00 0.00 32.23 31.83 2gqj h LYS 50 CO -0.39 0.17 -0.17 -0.07 -2.00 0.00 0.00 179.45 176.99 2gqj h LEU 51 N 0.26 -0.41 -0.92 7.07 3.38 -0.98 0.05 115.31 123.75 2gqj h LEU 51 Ca 0.73 0.00 0.25 0.00 0.09 0.00 0.00 57.88 58.95 2gqj h LEU 51 Cb 1.94 0.11 -0.14 0.00 0.09 0.00 0.00 40.66 42.66 2gqj h LEU 51 CO -0.46 0.03 0.40 -0.61 0.09 0.00 0.00 178.44 177.88 2gqj h GLN 52 N -1.13 0.32 -0.07 1.13 4.15 -0.06 0.15 115.11 119.60 2gqj h GLN 52 Ca -0.05 -0.02 -0.11 0.00 0.77 0.00 0.00 58.65 59.24 2gqj h GLN 52 Cb 0.38 -0.07 0.01 0.00 0.21 0.00 0.00 27.48 28.01 2gqj h GLN 52 CO 0.08 0.21 -0.39 0.22 -1.93 0.00 0.00 178.83 177.03 2gqj h ASP 53 N 0.33 0.46 0.42 -0.69 3.58 -0.95 -2.76 116.42 116.81 2gqj h ASP 53 Ca 0.61 -0.66 -0.01 0.00 0.42 0.00 0.00 57.03 57.38 2gqj h ASP 53 Cb 1.24 -0.14 -0.02 0.00 1.72 0.00 0.00 39.33 42.14 2gqj h ASP 53 CO -0.59 1.05 -0.40 0.00 -2.88 0.00 0.00 179.24 176.43 2gqj h ALA 54 N 0.43 -1.08 -0.43 -0.78 0.00 0.11 -1.89 119.26 115.62 2gqj h ALA 54 Ca -0.03 -0.16 0.13 0.00 0.00 0.00 0.00 54.91 54.85 2gqj h ALA 54 Cb 1.05 0.62 -0.02 0.00 0.00 0.00 0.00 17.79 19.43 2gqj h ALA 54 CO 0.08 -1.10 0.36 -0.07 0.00 0.00 0.00 179.25 178.52 2gqj h LEU 55 N -0.81 0.00 -9.43 0.00 3.38 -0.95 -3.40 115.31 104.09 2gqj h LEU 55 Ca -0.05 0.00 -0.54 0.00 0.09 0.00 0.00 57.88 57.38 2gqj h LEU 55 Cb 0.69 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.43 2gqj h LEU 55 CO -0.03 0.00 0.45 -0.75 0.09 0.00 0.00 178.44 178.20 2gqj s LYS 56 N -4.85 4.51 0.99 1.13 2.20 -0.71 -3.84 119.74 119.17 2gqj s LYS 56 Ca -0.05 1.56 -0.17 0.00 -0.36 0.00 0.00 55.97 56.95 2gqj s LYS 56 Cb 0.18 -3.42 0.24 0.00 -1.51 0.00 0.00 37.83 33.32 2gqj s LYS 56 CO 0.65 -0.14 1.08 0.00 -0.36 0.00 0.00 175.35 176.58 2gqj n GLN 58 N -4.03 0.11 -0.09 0.00 -0.06 -1.26 -3.71 117.38 108.34 2gqj n GLN 58 Ca 0.14 0.03 -0.13 0.00 -2.00 0.00 0.00 57.00 55.04 2gqj n GLN 58 Cb 0.52 -0.93 -0.04 0.00 -4.06 0.00 0.00 30.24 25.73 2gqj n GLN 58 CO 0.00 0.00 0.00 0.45 -0.20 0.00 0.00 177.06 177.31 2gqj h HIS 59 N -0.07 0.88 -0.01 3.69 3.86 -2.01 -3.23 115.15 118.26 2gqj h HIS 59 Ca -0.11 -0.27 0.00 0.00 -1.16 0.00 0.00 60.37 58.82 2gqj h HIS 59 Cb 1.14 -0.18 0.00 0.00 1.06 0.00 0.00 27.41 29.43 2gqj h HIS 59 CO -0.00 1.03 -0.57 0.00 0.86 0.00 0.00 177.93 179.25 2gqj n ARG 61 N -0.54 -0.76 -4.74 0.00 1.74 -1.22 -4.91 116.66 106.22 2gqj n ARG 61 Ca 0.06 0.04 -0.31 0.00 -0.77 0.00 0.00 57.85 56.88 2gqj n ARG 61 Cb 0.37 -2.67 -0.13 0.00 -1.02 0.00 0.00 32.46 29.01 2gqj n ARG 61 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 2gqj s LYS 62 N -6.82 2.03 -0.12 5.56 1.02 -1.26 -4.85 119.74 115.30 2gqj s LYS 62 Ca 0.13 -1.00 -0.21 0.00 0.02 0.00 0.00 55.97 54.91 2gqj s LYS 62 Cb -0.07 -2.14 -0.04 0.00 -0.52 0.00 0.00 37.83 35.06 2gqj s LYS 62 CO 0.83 0.54 0.61 -1.14 -0.92 0.00 0.00 175.35 175.28 2gqj s GLN 63 N -1.33 4.35 0.32 1.68 2.00 -1.26 -2.14 119.66 123.28 2gqj s GLN 63 Ca 0.14 0.68 0.08 0.00 -2.00 0.00 0.00 55.36 54.26 2gqj s GLN 63 Cb -0.10 -3.48 -0.04 0.00 0.80 0.00 0.00 33.01 30.19 2gqj s GLN 63 CO 0.04 0.02 0.18 -0.06 -0.50 0.00 0.00 175.29 174.97 2gqj s PHE 64 N 1.03 2.80 -0.26 1.67 0.40 -1.25 -5.01 117.98 117.35 2gqj s PHE 64 Ca 0.32 -0.32 0.13 0.00 -0.60 0.00 0.00 56.93 56.46 2gqj s PHE 64 Cb -0.16 -1.63 0.47 0.00 0.51 0.00 0.00 43.02 42.21 2gqj s PHE 64 CO 0.14 0.33 1.17 1.17 0.70 0.00 0.00 175.22 178.73 2gqj n LYS 65 N -1.20 2.74 -3.15 0.44 3.00 -1.26 -4.88 118.16 113.85 2gqj n LYS 65 Ca -0.03 -3.81 0.05 0.00 -0.00 0.00 0.00 58.31 54.52 2gqj n LYS 65 Cb 0.60 -1.93 -0.01 0.00 0.00 0.00 0.00 35.03 33.69 2gqj n LYS 65 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2gqj s SER 66 N -3.56 -0.43 0.18 3.14 0.15 -1.26 -5.02 113.70 106.90 2gqj s SER 66 Ca 0.42 0.22 -0.25 0.00 0.70 0.00 0.00 55.95 57.04 2gqj s SER 66 Cb 0.38 1.34 0.06 0.00 -1.71 0.00 0.00 66.02 66.08 2gqj s SER 66 CO -0.00 -0.08 1.56 0.11 1.20 0.00 0.00 173.24 176.02 2gqj h LYS 67 N 7.85 -0.12 -0.99 5.44 1.79 -1.98 0.53 116.57 129.09 2gqj h LYS 67 Ca -0.12 0.01 0.17 0.00 -2.18 0.00 0.00 60.65 58.53 2gqj h LYS 67 Cb 1.17 0.03 -0.09 0.00 -1.58 0.00 0.00 32.23 31.76 2gqj h LYS 67 CO -0.11 -0.08 0.61 0.00 -1.08 0.00 0.00 179.45 178.80 2gqj h ALA 68 N 0.75 1.73 -0.68 3.86 0.00 -1.99 0.44 119.26 123.37 2gqj h ALA 68 Ca 0.21 0.05 -0.00 0.00 0.00 0.00 0.00 54.91 55.18 2gqj h ALA 68 Cb 0.54 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 2gqj h ALA 68 CO -0.82 -0.05 0.42 0.78 0.00 0.00 0.00 179.25 179.58 2gqj h GLY 69 N 0.76 0.97 0.16 0.00 0.00 -0.37 -2.14 103.07 102.46 2gqj h GLY 69 Ca 0.54 -0.39 -0.00 0.00 0.00 0.00 0.00 47.33 47.48 2gqj h GLY 69 CO -0.32 0.38 -0.02 -2.00 0.00 0.00 0.00 176.54 174.58 2gqj h LEU 70 N 0.93 -0.05 -1.29 3.11 5.85 -0.27 -1.09 115.31 122.50 2gqj h LEU 70 Ca 0.25 -0.61 0.29 0.00 0.84 0.00 0.00 57.88 58.65 2gqj h LEU 70 Cb -0.06 0.01 -0.11 0.00 0.37 0.00 0.00 40.66 40.88 2gqj h LEU 70 CO -0.05 0.69 0.67 0.78 -0.34 0.00 0.00 178.44 180.19 2gqj h ASN 71 N -0.90 0.46 0.00 1.25 2.35 -1.10 0.84 115.58 118.48 2gqj h ASN 71 Ca -0.01 0.11 -0.02 0.00 -0.55 0.00 0.00 56.30 55.83 2gqj h ASN 71 Cb 0.66 0.04 -0.00 0.00 0.05 0.00 0.00 38.32 39.06 2gqj h ASN 71 CO 0.01 0.04 -0.15 0.22 -1.65 0.00 0.00 177.43 175.90 2gqj h TYR 72 N 0.38 0.00 -0.25 1.19 3.20 -1.45 -3.35 116.97 116.69 2gqj h TYR 72 Ca 0.64 0.00 0.05 0.00 3.14 0.00 0.00 58.73 62.56 2gqj h TYR 72 Cb 1.61 0.00 -0.07 0.00 1.54 0.00 0.00 36.73 39.81 2gqj h TYR 72 CO -0.00 0.75 -0.50 1.25 -1.64 0.00 0.00 178.16 178.02 2gqj h HIS 73 N -1.00 -1.48 -0.85 -3.82 -0.00 -0.34 0.44 115.15 108.10 2gqj h HIS 73 Ca -0.03 0.06 0.15 0.00 -0.00 0.00 0.00 60.37 60.55 2gqj h HIS 73 Cb 0.75 0.68 -0.15 0.00 -0.00 0.00 0.00 27.41 28.69 2gqj h HIS 73 CO 0.17 -0.50 -0.26 2.41 -0.00 0.00 0.00 177.93 179.75 2gqj n THR 74 N -5.42 -0.39 0.07 6.26 -1.04 0.21 0.14 114.28 114.11 2gqj n THR 74 Ca -0.04 1.96 -0.10 0.00 -2.04 0.00 0.00 64.05 63.83 2gqj n THR 74 Cb 0.36 -2.66 -0.00 0.00 -1.82 0.00 0.00 70.33 66.21 2gqj n THR 74 CO 0.00 0.00 0.00 -0.03 -0.64 0.00 0.00 175.07 174.40 2gqj h MET 75 N 0.00 0.30 0.82 -2.82 -1.53 -1.41 0.10 114.93 110.38 2gqj h MET 75 Ca 0.36 -0.30 -0.04 0.00 -3.44 0.00 0.00 59.70 56.28 2gqj h MET 75 Cb 0.57 0.08 0.01 0.00 -0.55 0.00 0.00 31.60 31.71 2gqj h MET 75 CO -0.86 0.99 -0.39 0.00 0.14 0.00 0.00 176.91 176.79 2gqj h ALA 76 N 0.91 -1.24 0.00 0.39 0.00 0.58 -3.22 119.26 116.68 2gqj h ALA 76 Ca -0.05 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.62 2gqj h ALA 76 Cb 1.46 0.42 0.00 0.00 0.00 0.00 0.00 17.79 19.67 2gqj h ALA 76 CO 0.14 -1.16 -0.05 0.93 0.00 0.00 0.00 179.25 179.11 2gqj h GLU 77 N -1.14 0.00 -4.71 0.00 4.39 -0.38 -3.40 114.58 109.34 2gqj h GLU 77 Ca -0.11 0.00 -0.72 0.00 0.34 0.00 0.00 59.36 58.87 2gqj h GLU 77 Cb 0.84 0.00 -0.11 0.00 -0.10 0.00 0.00 28.75 29.38 2gqj h GLU 77 CO 0.18 0.00 2.13 0.72 -1.16 0.00 0.00 179.01 180.88 2gqj n HIS 78 N -3.84 4.19 -2.46 4.33 8.25 0.02 -4.97 115.22 120.73 2gqj n HIS 78 Ca -0.01 -3.01 -0.23 0.00 -0.26 0.00 0.00 57.72 54.22 2gqj n HIS 78 Cb 0.03 -2.36 0.05 0.00 1.12 0.00 0.00 29.99 28.82 2gqj n HIS 78 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 2gqj s SER 79 N 2.96 5.10 -1.23 0.41 1.04 -1.22 -4.02 113.70 116.75 2gqj s SER 79 Ca 0.47 0.19 -0.08 0.00 0.48 0.00 0.00 55.95 57.01 2gqj s SER 79 Cb 0.05 -0.99 0.20 0.00 0.10 0.00 0.00 66.02 65.38 2gqj s SER 79 CO 0.01 -1.32 1.80 0.00 0.98 0.00 0.00 173.24 174.72 2gqj n ALA 80 N -2.57 5.38 -1.50 5.32 0.00 -1.26 -5.00 120.51 120.88 2gqj n ALA 80 Ca 0.08 -4.43 -0.56 0.00 0.00 0.00 0.00 53.44 48.53 2gqj n ALA 80 Cb 0.60 -2.82 -0.07 0.00 0.00 0.00 0.00 19.45 17.16 2gqj n ALA 80 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 2gqj n LYS 81 N 3.17 0.18 -1.12 0.00 0.00 -1.26 -4.92 118.16 114.21 2gqj n LYS 81 Ca 0.37 0.06 -0.29 0.00 -0.00 0.00 0.00 58.31 58.45 2gqj n LYS 81 Cb 0.35 -1.49 0.21 0.00 -0.00 0.00 0.00 35.03 34.10 2gqj n LYS 81 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 2gqj s PRO 82 N -0.15 -0.49 -0.17 -1.58 0.04 -1.26 -5.04 135.00 126.35 2gqj s PRO 82 Ca 0.85 0.20 -0.08 0.00 0.04 0.00 0.00 61.00 62.01 2gqj s PRO 82 Cb -1.16 -1.66 -0.04 0.00 0.04 0.00 0.00 34.50 31.68 2gqj s PRO 82 CO 0.56 -3.28 0.10 0.45 0.04 0.00 0.00 177.00 174.87 2gqj s SER 83 N -3.67 6.01 0.04 6.66 0.15 -1.26 -5.09 113.70 116.53 2gqj s SER 83 Ca 0.68 0.22 -0.01 0.00 0.70 0.00 0.00 55.95 57.55 2gqj s SER 83 Cb -0.14 -2.01 -0.03 0.00 -1.71 0.00 0.00 66.02 62.12 2gqj s SER 83 CO 0.57 0.23 -0.02 -0.62 1.20 0.00 0.00 173.24 174.60 2gqj s ASP 84 N 0.04 0.41 0.30 5.45 2.15 -1.26 -5.17 116.67 118.59 2gqj s ASP 84 Ca 0.08 -0.85 -0.12 0.00 0.43 0.00 0.00 52.55 52.10 2gqj s ASP 84 Cb -0.12 0.18 0.01 0.00 -0.30 0.00 0.00 42.92 42.69 2gqj s ASP 84 CO -0.00 -0.52 0.57 0.00 -0.17 0.00 0.00 175.17 175.05 2gqj s ALA 85 N -3.21 -0.22 0.28 3.66 0.00 -1.26 -5.18 121.76 115.83 2gqj s ALA 85 Ca 0.00 -0.94 0.11 0.00 0.00 0.00 0.00 51.96 51.13 2gqj s ALA 85 Cb 0.03 0.99 -0.05 0.00 0.00 0.00 0.00 23.12 24.09 2gqj s ALA 85 CO -0.07 -0.89 -0.09 -1.83 0.00 0.00 0.00 175.76 172.87 2gqj s GLU 86 N -3.44 1.98 -0.57 0.00 1.03 -1.26 -5.08 118.70 111.36 2gqj s GLU 86 Ca 0.22 -1.62 -0.28 0.00 0.03 0.00 0.00 54.97 53.31 2gqj s GLU 86 Cb -0.02 -1.95 0.03 0.00 -0.80 0.00 0.00 34.13 31.39 2gqj s GLU 86 CO 0.12 0.32 1.22 0.00 -1.33 0.00 0.00 175.26 175.59 2gqj s ALA 87 N -2.43 2.98 0.91 -0.84 0.00 -1.26 -5.00 121.76 116.11 2gqj s ALA 87 Ca 0.31 -0.79 -0.14 0.00 0.00 0.00 0.00 51.96 51.35 2gqj s ALA 87 Cb -0.05 -4.04 0.01 0.00 0.00 0.00 0.00 23.12 19.04 2gqj s ALA 87 CO 0.18 -2.68 0.39 0.45 0.00 0.00 0.00 175.76 174.10 2gqj n SER 88 N 8.55 -2.02 -4.57 0.00 2.88 -1.26 -5.01 113.62 112.19 2gqj n SER 88 Ca 0.09 0.38 -0.30 0.00 -1.33 0.00 0.00 58.87 57.71 2gqj n SER 88 Cb 0.49 -1.20 -0.10 0.00 -0.75 0.00 0.00 64.21 62.65 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 -3.40 2.15 -0.03 -1.46 -6.30 -1.26 -5.13 118.70 103.27 2gqj s GLU 89 Ca 0.58 -1.00 -0.05 0.00 -2.50 0.00 0.00 54.97 52.00 2gqj s GLU 89 Cb -0.24 -2.31 0.01 0.00 0.00 0.00 0.00 34.13 31.59 2gqj s GLU 89 CO 0.66 0.52 0.12 0.20 0.02 0.00 0.00 175.26 176.77 2gqj s GLY 90 N -2.11 -0.03 0.20 -1.50 0.00 -1.26 -5.16 107.32 97.45 2gqj s GLY 90 Ca 0.21 0.16 -0.22 0.00 0.00 0.00 0.00 44.72 44.86 2gqj s GLY 90 CO 0.13 0.08 0.65 -0.32 0.00 0.00 0.00 173.10 173.64 2gqj s GLY 91 N -0.42 -0.43 0.12 0.20 0.00 -1.26 -5.18 107.32 100.35 2gqj s GLY 91 Ca -0.05 0.22 0.06 0.00 0.00 0.00 0.00 44.72 44.96 2gqj s GLY 91 CO 0.00 0.08 -0.15 1.85 0.00 0.00 0.00 173.10 174.88 2gqj s GLU 92 N -3.79 1.05 -0.01 2.90 -6.30 -1.26 -5.15 118.70 106.13 2gqj s GLU 92 Ca 0.05 -1.22 -0.01 0.00 -2.50 0.00 0.00 54.97 51.29 2gqj s GLU 92 Cb -0.03 -1.00 0.00 0.00 0.00 0.00 0.00 34.13 33.10 2gqj s GLU 92 CO -0.06 0.20 0.02 -1.54 0.02 0.00 0.00 175.26 173.90 2gqj s SER 93 N -2.35 -0.01 0.36 -1.70 1.04 -1.26 -5.17 113.70 104.61 2gqj s SER 93 Ca 0.08 0.02 0.05 0.00 0.48 0.00 0.00 55.95 56.59 2gqj s SER 93 Cb -0.06 0.04 -0.02 0.00 0.10 0.00 0.00 66.02 66.08 2gqj s SER 93 CO 0.04 -0.01 0.20 0.61 0.98 0.00 0.00 173.24 175.05 2gqj n GLY 94 N 3.03 3.14 3.08 7.32 0.00 -1.26 -5.17 105.19 115.33 2gqj n GLY 94 Ca -0.12 -2.01 -0.26 0.00 0.00 0.00 0.00 46.02 43.63 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 -0.75 -2.91 -3.83 1.61 -0.04 -1.26 -5.10 135.00 122.72 2gqj n PRO 95 Ca 0.00 -1.54 -0.08 0.00 -0.04 0.00 0.00 63.50 61.85 2gqj n PRO 95 Cb 0.58 -1.44 0.00 0.00 -0.04 0.00 0.00 33.50 32.60 2gqj n PRO 95 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2gqj s SER 96 N -4.09 -0.11 0.61 3.54 0.15 -1.26 -5.18 113.70 107.35 2gqj s SER 96 Ca 0.62 -0.87 0.03 0.00 0.70 0.00 0.00 55.95 56.43 2gqj s SER 96 Cb -0.06 0.77 0.08 0.00 -1.71 0.00 0.00 66.02 65.10 2gqj s SER 96 CO 0.48 -1.49 0.84 -0.44 1.20 0.00 0.00 173.24 173.84 2gqj s SER 97 N -3.02 4.92 0.00 5.45 0.01 -1.26 -5.38 113.70 114.42 2gqj s SER 97 Ca 0.14 -0.34 0.00 0.00 1.31 0.00 0.00 55.95 57.05 2gqj s SER 97 Cb -0.05 -0.30 0.00 0.00 0.21 0.00 0.00 66.02 65.88 2gqj s SER 97 CO 0.09 -1.42 0.00 0.61 0.41 0.00 0.00 173.24 172.92