#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aqe s SER 2 N 0.00 6.46 -0.33 1.61 0.01 -1.26 -5.03 113.70 115.15 2aqe s SER 2 Ca 0.00 1.77 0.02 0.00 1.31 0.00 0.00 55.95 59.05 2aqe s SER 2 Cb 0.00 -2.54 0.09 0.00 0.21 0.00 0.00 66.02 63.78 2aqe s SER 2 CO 0.00 -0.70 0.03 0.20 0.41 0.00 0.00 173.24 173.18 2aqe s ASN 3 N -2.40 4.79 0.65 2.44 -0.87 -1.26 -5.06 114.94 113.24 2aqe s ASN 3 Ca 0.64 -1.88 0.00 0.00 -1.57 0.00 0.00 52.86 50.04 2aqe s ASN 3 Cb -0.13 -1.65 0.00 0.00 -0.02 0.00 0.00 41.25 39.45 2aqe s ASN 3 CO 0.23 -0.35 0.00 -0.24 -2.57 0.00 0.00 177.10 174.17 2aqe n SER 4 N 4.38 -0.66 0.00 -1.22 2.88 -1.26 -4.77 113.62 112.97 2aqe n SER 4 Ca -0.03 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.51 2aqe n SER 4 Cb 0.42 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.88 2aqe n SER 4 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2aqe n GLY 5 N 0.00 0.19 3.16 0.46 0.00 -1.26 -5.06 105.19 102.68 2aqe n GLY 5 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.85 2aqe n GLY 5 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2aqe n ARG 6 N -0.56 -2.02 -3.65 1.61 1.74 -1.26 -4.98 116.66 107.54 2aqe n ARG 6 Ca 0.00 1.70 -0.29 0.00 -0.77 0.00 0.00 57.85 58.49 2aqe n ARG 6 Cb 0.00 -4.32 -0.12 0.00 -1.02 0.00 0.00 32.46 26.99 2aqe n ARG 6 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 2aqe s ARG 7 N -2.85 1.22 0.89 5.56 0.52 -1.26 -5.09 118.95 117.94 2aqe s ARG 7 Ca 0.23 -2.01 0.00 0.00 -0.52 0.00 0.00 55.73 53.42 2aqe s ARG 7 Cb -0.04 -2.16 0.00 0.00 0.52 0.00 0.00 34.95 33.27 2aqe s ARG 7 CO 0.81 -1.20 0.00 0.43 0.02 0.00 0.00 175.30 175.36 2aqe n SER 8 N 3.43 -4.23 -3.67 0.23 7.64 -1.26 -4.86 113.62 110.90 2aqe n SER 8 Ca 0.12 0.32 -0.10 0.00 1.01 0.00 0.00 58.87 60.22 2aqe n SER 8 Cb 0.36 -0.96 -0.11 0.00 -1.01 0.00 0.00 64.21 62.49 2aqe n SER 8 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2aqe s ALA 9 N -1.66 -0.93 0.95 -0.43 0.00 -1.26 -4.85 121.76 113.58 2aqe s ALA 9 Ca 0.00 1.31 -0.11 0.00 0.00 0.00 0.00 51.96 53.16 2aqe s ALA 9 Cb 0.00 -1.15 0.16 0.00 0.00 0.00 0.00 23.12 22.14 2aqe s ALA 9 CO 0.00 -0.63 1.09 -2.14 0.00 0.00 0.00 175.76 174.08 2aqe s PRO 10 N 2.32 0.78 -0.00 0.00 0.02 -1.26 -4.90 135.00 131.96 2aqe s PRO 10 Ca -0.02 0.98 0.01 0.00 0.02 0.00 0.00 61.00 61.99 2aqe s PRO 10 Cb -0.11 -1.74 0.03 0.00 0.02 0.00 0.00 34.50 32.69 2aqe s PRO 10 CO -0.11 -2.62 0.97 -0.35 -0.33 0.00 0.00 177.00 174.56 2aqe n PRO 11 N -4.16 1.08 0.00 5.54 -0.05 -1.26 -4.42 135.00 131.73 2aqe n PRO 11 Ca 0.07 -0.11 0.00 0.00 -0.05 0.00 0.00 63.50 63.42 2aqe n PRO 11 Cb 0.54 -1.08 0.00 0.00 -0.05 0.00 0.00 33.50 32.91 2aqe n PRO 11 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 175.50 176.73 2aqe n LEU 12 N -0.37 0.00 -2.11 1.53 7.99 -1.26 -4.97 117.00 117.81 2aqe n LEU 12 Ca 0.01 0.00 -0.19 0.00 -0.01 0.00 0.00 56.01 55.82 2aqe n LEU 12 Cb 0.05 0.00 -0.03 0.00 -0.11 0.00 0.00 43.42 43.33 2aqe n LEU 12 CO 0.01 0.00 1.40 0.59 -1.51 0.00 0.00 177.39 177.87 2aqe n ASN 13 N 0.00 6.23 -1.31 -1.43 5.03 -1.26 -4.07 115.26 118.46 2aqe n ASN 13 Ca 0.00 -3.00 0.03 0.00 0.87 0.00 0.00 54.58 52.48 2aqe n ASN 13 Cb 0.00 -1.18 0.09 0.00 -1.02 0.00 0.00 39.78 37.67 2aqe n ASN 13 CO 0.00 0.00 0.00 0.18 -1.83 0.00 0.00 177.26 175.61 2aqe n LEU 14 N 0.92 1.82 -4.02 3.41 4.32 -1.26 -3.97 117.00 118.23 2aqe n LEU 14 Ca 0.37 -2.87 -0.32 0.00 -0.02 0.00 0.00 56.01 53.17 2aqe n LEU 14 Cb 0.60 -0.17 -0.14 0.00 -1.62 0.00 0.00 43.42 42.10 2aqe n LEU 14 CO 0.30 0.93 -0.22 0.28 -1.22 0.00 0.00 177.39 177.46 2aqe s THR 15 N -1.62 2.66 0.00 -5.08 -1.32 -1.26 -4.23 115.64 104.79 2aqe s THR 15 Ca 0.36 -2.71 0.00 0.00 -1.21 0.00 0.00 61.69 58.13 2aqe s THR 15 Cb 0.38 -2.87 0.00 0.00 -1.51 0.00 0.00 72.50 68.50 2aqe s THR 15 CO -0.12 -0.71 0.00 0.61 -2.21 0.00 0.00 174.62 172.20 2aqe n GLY 16 N 3.83 1.01 3.23 6.08 0.00 -1.26 -5.02 105.19 113.05 2aqe n GLY 16 Ca 0.04 -0.42 -0.13 0.00 0.00 0.00 0.00 46.02 45.51 2aqe n GLY 16 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2aqe s LEU 17 N -0.41 2.51 0.33 0.99 1.43 -1.26 -5.13 118.68 117.13 2aqe s LEU 17 Ca 0.00 -1.02 -0.27 0.00 -1.03 0.00 0.00 54.13 51.81 2aqe s LEU 17 Cb 0.00 -0.27 -0.09 0.00 0.03 0.00 0.00 46.19 45.86 2aqe s LEU 17 CO 0.00 -0.38 1.06 -2.16 0.23 0.00 0.00 176.35 175.10 2aqe s PRO 18 N -3.78 4.46 0.00 1.29 0.04 -1.26 -3.53 135.00 132.23 2aqe s PRO 18 Ca 0.16 1.63 0.00 0.00 0.04 0.00 0.00 61.00 62.83 2aqe s PRO 18 Cb 0.03 -2.91 0.00 0.00 0.04 0.00 0.00 34.50 31.66 2aqe s PRO 18 CO -0.01 0.10 0.00 0.41 0.04 0.00 0.00 177.00 177.54 2aqe n GLY 19 N 0.84 2.63 0.34 0.56 0.00 -1.26 -4.08 105.19 104.23 2aqe n GLY 19 Ca 0.01 -0.68 0.15 0.00 0.00 0.00 0.00 46.02 45.50 2aqe n GLY 19 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 2aqe h THR 20 N 0.00 0.59 -0.02 2.61 2.02 -1.91 0.34 112.91 116.54 2aqe h THR 20 Ca 0.00 -0.21 -0.18 0.00 0.77 0.00 0.00 66.41 66.79 2aqe h THR 20 Cb 0.00 -0.07 -0.01 0.00 -1.74 0.00 0.00 68.15 66.32 2aqe h THR 20 CO 0.00 0.11 -0.80 -0.08 0.37 0.00 0.00 175.52 175.12 2aqe h GLU 21 N 0.61 0.20 0.00 6.66 4.81 -1.88 -2.97 114.58 122.01 2aqe h GLU 21 Ca 0.60 -0.20 -0.00 0.00 -0.13 0.00 0.00 59.36 59.63 2aqe h GLU 21 Cb 1.06 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.49 2aqe h GLU 21 CO -0.45 0.90 -0.01 0.87 -0.73 0.00 0.00 179.01 179.60 2aqe h LYS 22 N 0.12 0.00 -6.26 1.92 1.57 -0.74 -3.41 116.57 109.78 2aqe h LYS 22 Ca -0.03 0.00 -0.55 0.00 -1.87 0.00 0.00 60.65 58.20 2aqe h LYS 22 Cb 1.40 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.70 2aqe h LYS 22 CO 0.12 0.01 1.09 -0.51 -0.57 0.00 0.00 179.45 179.58 2aqe s LEU 23 N -7.55 4.29 1.03 2.94 1.43 -0.80 -4.96 118.68 115.05 2aqe s LEU 23 Ca -0.05 2.19 -0.16 0.00 -1.03 0.00 0.00 54.13 55.08 2aqe s LEU 23 Cb 0.15 -3.53 0.04 0.00 0.03 0.00 0.00 46.19 42.88 2aqe s LEU 23 CO 0.54 -0.94 0.08 -3.20 0.23 0.00 0.00 176.35 173.06 2aqe n ASN 24 N 7.20 -2.50 -0.19 2.29 2.85 -1.26 -4.08 115.26 119.57 2aqe n ASN 24 Ca 0.17 0.12 0.23 0.00 -0.11 0.00 0.00 54.58 54.99 2aqe n ASN 24 Cb 0.43 -1.05 0.61 0.00 1.24 0.00 0.00 39.78 41.01 2aqe n ASN 24 CO 0.00 0.00 0.00 -0.08 -2.11 0.00 0.00 177.26 175.07 2aqe h GLU 25 N -1.71 0.21 0.00 1.20 4.57 -1.92 0.50 114.58 117.42 2aqe h GLU 25 Ca -0.48 -0.01 -0.01 0.00 -1.18 0.00 0.00 59.36 57.68 2aqe h GLU 25 Cb 1.32 -0.05 -0.00 0.00 -0.16 0.00 0.00 28.75 29.86 2aqe h GLU 25 CO 0.35 0.14 -0.06 0.87 -1.18 0.00 0.00 179.01 179.13 2aqe h LYS 26 N 0.21 0.00 0.00 1.92 6.56 -2.02 -3.30 116.57 119.94 2aqe h LYS 26 Ca 0.43 0.00 -0.02 0.00 -1.06 0.00 0.00 60.65 60.00 2aqe h LYS 26 Cb 1.35 0.00 -0.00 0.00 -0.57 0.00 0.00 32.23 33.01 2aqe h LYS 26 CO -0.10 0.89 -0.10 0.93 -2.06 0.00 0.00 179.45 179.01 2aqe h GLU 27 N -1.00 0.00 -0.98 3.15 5.08 -1.68 -1.40 114.58 117.76 2aqe h GLU 27 Ca -0.02 0.00 0.12 0.00 -1.00 0.00 0.00 59.36 58.46 2aqe h GLU 27 Cb 0.90 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 30.07 2aqe h GLU 27 CO -0.01 0.10 0.62 -0.22 -1.00 0.00 0.00 179.01 178.51 2aqe h LYS 28 N 0.00 0.92 -0.00 2.33 3.64 -0.10 0.16 116.57 123.51 2aqe h LYS 28 Ca -0.00 -0.06 -0.19 0.00 -1.27 0.00 0.00 60.65 59.13 2aqe h LYS 28 Cb 0.24 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 31.85 2aqe h LYS 28 CO 0.01 0.61 -0.85 1.49 -2.27 0.00 0.00 179.45 178.44 2aqe h GLU 29 N 0.95 0.20 -0.93 1.90 4.81 -1.37 -2.64 114.58 117.49 2aqe h GLU 29 Ca 0.48 -0.21 0.11 0.00 -0.13 0.00 0.00 59.36 59.61 2aqe h GLU 29 Cb 0.51 0.06 -0.08 0.00 0.63 0.00 0.00 28.75 29.87 2aqe h GLU 29 CO -0.25 0.94 0.57 1.25 -0.73 0.00 0.00 179.01 180.79 2aqe h LEU 30 N 0.12 0.83 0.02 1.64 5.85 -0.33 -0.58 115.31 122.86 2aqe h LEU 30 Ca -0.04 0.05 -0.06 0.00 0.84 0.00 0.00 57.88 58.67 2aqe h LEU 30 Cb 1.47 -0.12 0.01 0.00 0.37 0.00 0.00 40.66 42.39 2aqe h LEU 30 CO 0.13 0.45 -0.24 0.00 -0.34 0.00 0.00 178.44 178.44 2aqe h GLN 32 N -0.61 0.42 0.91 0.00 4.20 -1.13 -2.03 115.11 116.87 2aqe h GLN 32 Ca -0.04 -0.03 -0.04 0.00 0.06 0.00 0.00 58.65 58.60 2aqe h GLN 32 Cb 1.06 -0.09 0.01 0.00 0.30 0.00 0.00 27.48 28.76 2aqe h GLN 32 CO 0.05 0.28 -0.44 0.28 -0.67 0.00 0.00 178.83 178.33 2aqe h VAL 33 N 0.43 0.00 -1.13 -0.54 2.07 -1.19 -3.19 116.25 112.69 2aqe h VAL 33 Ca 0.38 -0.10 -0.75 0.00 0.82 0.00 0.00 66.70 67.06 2aqe h VAL 33 Cb 0.56 0.00 -0.13 0.00 -1.52 0.00 0.00 31.29 30.19 2aqe h VAL 33 CO -0.38 0.00 2.22 0.55 0.02 0.00 0.00 177.57 179.98 2aqe n VAL 34 N -5.57 4.16 -0.74 2.57 3.14 -0.86 -4.93 118.33 116.09 2aqe n VAL 34 Ca -0.15 -4.13 -0.17 0.00 -2.96 0.00 0.00 64.34 56.92 2aqe n VAL 34 Cb 0.48 -2.41 -0.09 0.00 -1.06 0.00 0.00 33.84 30.76 2aqe n VAL 34 CO 0.00 0.00 0.00 -2.11 -6.46 0.00 0.00 176.83 168.26 2aqe n ARG 35 N 4.46 0.00 -3.74 1.45 1.85 -0.82 -4.75 116.66 115.11 2aqe n ARG 35 Ca 0.42 0.00 -0.12 0.00 -1.00 0.00 0.00 57.85 57.15 2aqe n ARG 35 Cb 0.37 -0.66 -0.11 0.00 -1.05 0.00 0.00 32.46 31.01 2aqe n ARG 35 CO 0.00 0.00 0.00 -0.51 -0.01 0.00 0.00 177.63 177.11 2aqe s LEU 36 N 3.03 0.56 0.89 2.89 1.02 -1.24 -4.86 118.68 120.97 2aqe s LEU 36 Ca 0.66 0.66 -0.14 0.00 0.02 0.00 0.00 54.13 55.33 2aqe s LEU 36 Cb -0.56 1.06 -0.01 0.00 0.02 0.00 0.00 46.19 46.71 2aqe s LEU 36 CO 0.25 -0.14 0.31 1.33 0.02 0.00 0.00 176.35 178.12 2aqe n VAL 37 N 3.41 0.48 0.26 -1.59 0.24 -1.26 -4.67 118.33 115.21 2aqe n VAL 37 Ca -0.17 -0.28 -0.11 0.00 -2.04 0.00 0.00 64.34 61.74 2aqe n VAL 37 Cb 0.56 -0.58 -0.05 0.00 -1.47 0.00 0.00 33.84 32.30 2aqe n VAL 37 CO 0.00 0.00 0.00 1.55 -2.14 0.00 0.00 176.83 176.24 2aqe h PRO 38 N -1.16 -0.67 -0.70 7.34 0.13 -1.80 -3.05 132.00 132.09 2aqe h PRO 38 Ca -0.44 0.05 0.20 0.00 -0.87 0.00 0.00 66.00 64.94 2aqe h PRO 38 Cb 1.30 0.15 -0.03 0.00 0.13 0.00 0.00 31.00 32.56 2aqe h PRO 38 CO 0.35 -0.45 0.65 0.78 -0.23 0.00 0.00 178.00 179.10 2aqe h GLY 39 N -0.99 0.00 0.73 1.56 0.00 -1.91 -1.45 103.07 101.00 2aqe h GLY 39 Ca -0.07 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 47.23 2aqe h GLY 39 CO 0.12 0.00 -0.33 0.00 0.00 0.00 0.00 176.54 176.33 2aqe h ALA 40 N 1.36 -0.91 -0.22 3.60 0.00 -1.89 -1.94 119.26 119.26 2aqe h ALA 40 Ca 0.33 -0.21 0.06 0.00 0.00 0.00 0.00 54.91 55.09 2aqe h ALA 40 Cb 1.62 0.35 -0.07 0.00 0.00 0.00 0.00 17.79 19.69 2aqe h ALA 40 CO -0.00 -0.87 -0.24 -0.92 0.00 0.00 0.00 179.25 177.22 2aqe h TYR 41 N -1.20 -0.63 -0.93 0.00 3.20 -1.17 0.19 116.97 116.43 2aqe h TYR 41 Ca -0.09 0.04 0.25 0.00 3.14 0.00 0.00 58.73 62.06 2aqe h TYR 41 Cb 0.72 0.31 -0.05 0.00 1.54 0.00 0.00 36.73 39.25 2aqe h TYR 41 CO 0.00 -0.32 0.64 -0.07 -1.64 0.00 0.00 178.16 176.78 2aqe h LEU 42 N -0.26 0.18 0.00 2.82 3.38 -1.49 0.98 115.31 120.93 2aqe h LEU 42 Ca 0.13 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.12 2aqe h LEU 42 Cb 0.45 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.19 2aqe h LEU 42 CO -0.37 0.06 0.00 -0.62 0.09 0.00 0.00 178.44 177.60 2aqe n GLU 43 N -4.38 0.00 -0.12 1.13 -0.58 0.63 -1.87 120.64 115.45 2aqe n GLU 43 Ca 0.20 0.46 -0.05 0.00 -0.42 0.00 0.00 57.16 57.35 2aqe n GLU 43 Cb 0.88 -1.23 0.01 0.00 -0.57 0.00 0.00 31.44 30.54 2aqe n GLU 43 CO 0.00 0.00 0.00 1.88 -0.48 0.00 0.00 177.13 178.53 2aqe h TYR 44 N 0.00 -0.39 -0.76 -0.32 0.05 -1.17 -0.32 116.97 114.06 2aqe h TYR 44 Ca 0.00 0.04 0.17 0.00 0.05 0.00 0.00 58.73 58.99 2aqe h TYR 44 Cb 0.00 0.23 -0.11 0.00 1.01 0.00 0.00 36.73 37.86 2aqe h TYR 44 CO 0.11 -0.24 0.19 -0.22 -1.05 0.00 0.00 178.16 176.95 2aqe h LYS 45 N -0.08 0.26 -0.81 4.88 3.64 -0.92 0.32 116.57 123.86 2aqe h LYS 45 Ca 0.20 -0.02 0.02 0.00 -1.27 0.00 0.00 60.65 59.58 2aqe h LYS 45 Cb 0.39 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.10 2aqe h LYS 45 CO -0.46 0.17 0.54 0.77 -2.27 0.00 0.00 179.45 178.20 2aqe h SER 46 N 0.27 0.91 0.68 4.20 0.02 -0.32 -0.64 113.55 118.67 2aqe h SER 46 Ca 0.44 -0.02 -0.02 0.00 -0.84 0.00 0.00 61.79 61.34 2aqe h SER 46 Cb 0.76 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 63.08 2aqe h SER 46 CO -0.53 0.64 -0.11 0.00 -1.14 0.00 0.00 176.83 175.69 2aqe h ALA 47 N 1.51 1.10 0.02 3.77 0.00 0.10 -2.73 119.26 123.03 2aqe h ALA 47 Ca 0.31 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 2aqe h ALA 47 Cb -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.71 2aqe h ALA 47 CO -0.08 0.14 -0.01 -0.07 0.00 0.00 0.00 179.25 179.23 2aqe h LEU 48 N 0.00 -0.03 -1.14 0.00 3.38 -0.40 -1.38 115.31 115.75 2aqe h LEU 48 Ca -0.00 -0.71 0.07 0.00 0.09 0.00 0.00 57.88 57.33 2aqe h LEU 48 Cb 0.49 0.01 -0.06 0.00 0.09 0.00 0.00 40.66 41.18 2aqe h LEU 48 CO 0.01 0.74 0.59 -0.07 0.09 0.00 0.00 178.44 179.81 2aqe h LEU 49 N -0.83 0.90 0.18 1.67 -0.00 -1.43 0.12 115.31 115.91 2aqe h LEU 49 Ca -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 57.88 57.88 2aqe h LEU 49 Cb 0.74 -0.18 0.00 0.00 -0.00 0.00 0.00 40.66 41.22 2aqe h LEU 49 CO 0.01 0.57 -0.08 -1.13 -0.00 0.00 0.00 178.44 177.80 2aqe h ASN 50 N 1.02 -0.20 -0.92 -0.43 -1.24 -1.54 -2.71 115.58 109.56 2aqe h ASN 50 Ca 0.40 -0.33 0.08 0.00 0.71 0.00 0.00 56.30 57.16 2aqe h ASN 50 Cb 0.24 0.05 -0.06 0.00 0.73 0.00 0.00 38.32 39.28 2aqe h ASN 50 CO -0.16 0.32 0.59 -0.08 -1.29 0.00 0.00 177.43 176.82 2aqe h GLU 51 N -0.82 0.97 -0.34 6.67 4.81 -1.02 -1.08 114.58 123.77 2aqe h GLU 51 Ca -0.02 -0.06 -0.00 0.00 -0.13 0.00 0.00 59.36 59.14 2aqe h GLU 51 Cb 0.52 -0.22 -0.02 0.00 0.63 0.00 0.00 28.75 29.67 2aqe h GLU 51 CO 0.04 0.64 0.20 0.00 -0.73 0.00 0.00 179.01 179.16 2aqe h HIS 53 N 0.43 0.00 0.00 0.00 3.86 -1.03 0.25 115.15 118.66 2aqe h HIS 53 Ca 0.12 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.32 2aqe h HIS 53 Cb 0.02 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.49 2aqe h HIS 53 CO -0.04 0.08 -0.06 -0.22 0.86 0.00 0.00 177.93 178.55 2aqe h LYS 54 N 0.00 0.03 0.00 2.45 1.63 -0.45 -3.32 116.57 116.91 2aqe h LYS 54 Ca -0.00 -0.04 0.00 0.00 -0.85 0.00 0.00 60.65 59.76 2aqe h LYS 54 Cb 0.55 0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.20 2aqe h LYS 54 CO 0.01 0.88 -0.53 1.04 -3.45 0.00 0.00 179.45 177.40 2aqe n GLN 55 N -4.64 0.08 -2.88 1.90 1.13 -0.65 -4.96 117.38 107.37 2aqe n GLN 55 Ca -0.10 0.02 -0.11 0.00 -1.94 0.00 0.00 57.00 54.88 2aqe n GLN 55 Cb 0.44 -1.54 0.05 0.00 0.11 0.00 0.00 30.24 29.30 2aqe n GLN 55 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2aqe n GLY 56 N 1.46 -0.01 0.00 1.08 0.00 0.84 -4.96 105.19 103.60 2aqe n GLY 56 Ca 0.05 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.93 2aqe n GLY 56 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2aqe n GLY 57 N -1.12 3.61 2.98 -0.02 0.00 -1.01 -5.04 105.19 104.60 2aqe n GLY 57 Ca -0.14 -0.35 -0.30 0.00 0.00 0.00 0.00 46.02 45.22 2aqe n GLY 57 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2aqe s LEU 58 N 0.00 2.24 1.03 0.99 2.96 0.30 -4.83 118.68 121.37 2aqe s LEU 58 Ca 0.00 -0.89 -0.15 0.00 -0.22 0.00 0.00 54.13 52.88 2aqe s LEU 58 Cb 0.00 -1.20 0.20 0.00 0.50 0.00 0.00 46.19 45.69 2aqe s LEU 58 CO 0.00 -0.15 1.13 -0.60 -1.32 0.00 0.00 176.35 175.40 2aqe s ARG 59 N 1.42 0.16 -0.21 1.98 3.52 -0.30 -2.92 118.95 122.59 2aqe s ARG 59 Ca -0.01 0.21 -0.19 0.00 -0.13 0.00 0.00 55.73 55.61 2aqe s ARG 59 Cb -0.16 -1.73 -0.15 0.00 -1.56 0.00 0.00 34.95 31.34 2aqe s ARG 59 CO -0.08 -2.84 0.05 -0.11 -0.81 0.00 0.00 175.30 171.50 2aqe n LEU 60 N -4.20 1.87 -0.22 -0.88 7.94 -1.26 -3.80 117.00 116.46 2aqe n LEU 60 Ca 0.08 0.43 0.02 0.00 -1.11 0.00 0.00 56.01 55.43 2aqe n LEU 60 Cb 0.59 -0.92 0.13 0.00 0.53 0.00 0.00 43.42 43.74 2aqe n LEU 60 CO 0.53 0.22 0.98 0.00 -1.11 0.00 0.00 177.39 178.01 2aqe h ALA 61 N -0.66 0.84 -0.46 1.96 0.00 -1.98 1.23 119.26 120.18 2aqe h ALA 61 Ca -0.36 0.10 0.13 0.00 0.00 0.00 0.00 54.91 54.79 2aqe h ALA 61 Cb 1.25 0.09 -0.02 0.00 0.00 0.00 0.00 17.79 19.12 2aqe h ALA 61 CO -0.22 -0.22 0.48 1.96 0.00 0.00 0.00 179.25 181.25 2aqe h GLN 62 N 0.38 0.00 0.23 0.00 1.08 -1.98 -1.63 115.11 113.19 2aqe h GLN 62 Ca 0.34 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.53 2aqe h GLN 62 Cb 0.47 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.90 2aqe h GLN 62 CO -0.36 0.00 -0.11 0.00 -0.95 0.00 0.00 178.83 177.41 2aqe h ALA 63 N 1.47 -0.30 -0.65 3.87 0.00 0.14 -0.83 119.26 122.96 2aqe h ALA 63 Ca 0.22 -0.21 0.19 0.00 0.00 0.00 0.00 54.91 55.11 2aqe h ALA 63 Cb 1.18 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 19.06 2aqe h ALA 63 CO -0.00 -0.40 0.52 0.00 0.00 0.00 0.00 179.25 179.37 2aqe h ARG 64 N -0.85 0.00 0.00 0.00 -0.00 -1.02 0.69 114.38 113.20 2aqe h ARG 64 Ca -0.03 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.45 2aqe h ARG 64 Cb 0.51 0.00 0.00 0.00 0.00 0.00 0.00 29.97 30.48 2aqe h ARG 64 CO 0.05 0.00 -0.61 0.00 0.00 0.00 0.00 179.97 179.41 2aqe n ALA 65 N -2.57 3.36 -0.91 0.04 0.00 -1.07 -4.56 120.51 114.81 2aqe n ALA 65 Ca 0.13 -0.33 0.00 0.00 0.00 0.00 0.00 53.44 53.24 2aqe n ALA 65 Cb 0.77 -1.11 0.00 0.00 0.00 0.00 0.00 19.45 19.11 2aqe n ALA 65 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 2aqe n LEU 66 N -1.74 1.27 0.00 0.00 7.94 0.24 -5.04 117.00 119.67 2aqe n LEU 66 Ca 0.04 0.02 0.00 0.00 -1.11 0.00 0.00 56.01 54.96 2aqe n LEU 66 Cb 0.38 -0.04 0.00 0.00 0.53 0.00 0.00 43.42 44.28 2aqe n LEU 66 CO 0.36 -0.04 0.00 2.30 -1.11 0.00 0.00 177.39 178.90 2aqe n ILE 67 N -1.15 0.00 -2.18 1.96 -5.35 -1.07 -4.97 119.36 106.60 2aqe n ILE 67 Ca 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.48 2aqe n ILE 67 Cb 0.00 -1.50 0.00 0.00 -1.74 0.00 0.00 39.64 36.40 2aqe n ILE 67 CO 0.00 0.00 0.00 0.29 -1.76 0.00 0.00 176.55 175.08 2aqe n LYS 68 N -0.96 0.00 0.00 6.28 4.76 -1.26 -4.65 118.16 122.33 2aqe n LYS 68 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 2aqe n LYS 68 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 2aqe n LYS 68 CO 0.00 0.00 0.00 0.44 -1.37 0.00 0.00 177.40 176.47 2aqe n ILE 69 N -0.39 0.00 -1.92 -0.18 -6.64 -1.26 -5.03 119.36 103.94 2aqe n ILE 69 Ca 0.00 -0.28 0.00 0.00 -1.77 0.00 0.00 62.75 60.70 2aqe n ILE 69 Cb 0.00 1.03 0.00 0.00 -1.44 0.00 0.00 39.64 39.23 2aqe n ILE 69 CO 0.00 0.00 0.00 -0.67 -1.77 0.00 0.00 176.55 174.11 2aqe n ASP 70 N -0.52 0.00 -0.03 7.28 -0.08 -1.26 -5.08 116.55 116.86 2aqe n ASP 70 Ca 0.00 0.00 -0.01 0.00 -1.51 0.00 0.00 54.79 53.27 2aqe n ASP 70 Cb 0.01 0.00 -0.07 0.00 2.34 0.00 0.00 41.12 43.39 2aqe n ASP 70 CO 0.00 0.00 0.00 0.55 0.12 0.00 0.00 177.20 177.87 2aqe n VAL 71 N 0.00 0.38 0.12 5.18 3.14 -1.26 -4.35 118.33 121.54 2aqe n VAL 71 Ca 0.00 -0.32 0.03 0.00 -2.96 0.00 0.00 64.34 61.09 2aqe n VAL 71 Cb 0.00 -0.35 0.01 0.00 -1.06 0.00 0.00 33.84 32.44 2aqe n VAL 71 CO 0.00 0.00 0.00 -1.13 -6.46 0.00 0.00 176.83 169.24 2aqe h ASN 72 N 0.00 0.00 0.23 6.55 -1.24 -1.98 -2.46 115.58 116.69 2aqe h ASN 72 Ca -0.15 0.00 -0.01 0.00 0.71 0.00 0.00 56.30 56.85 2aqe h ASN 72 Cb 1.13 0.00 0.00 0.00 0.73 0.00 0.00 38.32 40.18 2aqe h ASN 72 CO 0.01 0.46 -0.11 0.11 -1.29 0.00 0.00 177.43 176.60 2aqe h LYS 73 N 0.00 -0.30 -0.15 6.67 6.56 -1.99 -2.74 116.57 124.62 2aqe h LYS 73 Ca -0.04 0.02 0.03 0.00 -1.06 0.00 0.00 60.65 59.60 2aqe h LYS 73 Cb 1.39 0.07 -0.03 0.00 -0.57 0.00 0.00 32.23 33.09 2aqe h LYS 73 CO 0.05 0.03 -0.02 1.15 -2.06 0.00 0.00 179.45 178.60 2aqe h THR 74 N -0.95 0.87 -0.92 -0.16 2.02 -1.76 -2.28 112.91 109.72 2aqe h THR 74 Ca -0.03 -0.01 0.24 0.00 0.77 0.00 0.00 66.41 67.38 2aqe h THR 74 Cb 0.47 0.85 -0.17 0.00 -1.74 0.00 0.00 68.15 67.57 2aqe h THR 74 CO 0.05 0.00 0.03 -0.09 0.37 0.00 0.00 175.52 175.88 2aqe h ARG 75 N 0.02 0.05 0.48 6.66 1.12 -1.50 0.42 114.38 121.63 2aqe h ARG 75 Ca 0.07 -0.00 -0.02 0.00 -1.11 0.00 0.00 59.98 58.91 2aqe h ARG 75 Cb 0.10 -0.01 0.00 0.00 -0.01 0.00 0.00 29.97 30.05 2aqe h ARG 75 CO -0.14 0.03 -0.23 0.87 -3.11 0.00 0.00 179.97 177.39 2aqe h LYS 76 N 0.05 -0.62 0.79 0.20 1.79 -1.09 0.17 116.57 117.85 2aqe h LYS 76 Ca 0.54 0.04 -0.03 0.00 -2.18 0.00 0.00 60.65 59.02 2aqe h LYS 76 Cb 1.07 0.14 -0.00 0.00 -1.58 0.00 0.00 32.23 31.86 2aqe h LYS 76 CO -0.85 -0.32 -0.45 0.82 -1.08 0.00 0.00 179.45 177.58 2aqe h ILE 77 N -0.93 0.09 -0.53 1.86 5.03 -0.99 -2.80 117.51 119.25 2aqe h ILE 77 Ca -0.07 0.00 0.07 0.00 -0.12 0.00 0.00 64.86 64.75 2aqe h ILE 77 Cb 0.59 0.09 -0.06 0.00 -3.03 0.00 0.00 36.82 34.41 2aqe h ILE 77 CO 0.11 0.00 0.19 1.88 -0.68 0.00 0.00 178.15 179.65 2aqe h TYR 78 N -1.15 0.34 -0.90 1.37 -1.99 -0.29 -1.68 116.97 112.67 2aqe h TYR 78 Ca -0.10 0.03 0.16 0.00 2.00 0.00 0.00 58.73 60.82 2aqe h TYR 78 Cb 0.91 -0.07 -0.10 0.00 2.00 0.00 0.00 36.73 39.47 2aqe h TYR 78 CO -0.08 0.11 0.48 -0.44 -0.00 0.00 0.00 178.16 178.23 2aqe h ASP 79 N 0.38 0.58 0.73 3.88 5.19 -0.55 0.33 116.42 126.95 2aqe h ASP 79 Ca 0.25 0.10 -0.04 0.00 -0.62 0.00 0.00 57.03 56.73 2aqe h ASP 79 Cb 0.28 0.01 0.01 0.00 0.18 0.00 0.00 39.33 39.80 2aqe h ASP 79 CO -0.25 0.22 -0.35 0.15 -3.12 0.00 0.00 179.24 175.88 2aqe h PHE 80 N 0.64 -0.91 -0.69 4.55 3.57 -1.04 0.19 116.94 123.25 2aqe h PHE 80 Ca 0.50 -0.02 0.04 0.00 3.53 0.00 0.00 57.97 62.02 2aqe h PHE 80 Cb 0.75 0.30 -0.05 0.00 2.79 0.00 0.00 35.95 39.75 2aqe h PHE 80 CO -0.07 -0.56 0.42 -0.07 -2.23 0.00 0.00 178.31 175.80 2aqe h LEU 81 N -0.99 0.67 0.10 0.59 3.38 -1.09 0.78 115.31 118.76 2aqe h LEU 81 Ca -0.10 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.88 2aqe h LEU 81 Cb 0.75 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.37 2aqe h LEU 81 CO 0.16 0.45 -0.05 0.40 0.09 0.00 0.00 178.44 179.49 2aqe h ILE 82 N 0.80 0.00 -0.58 1.22 1.08 -0.20 -2.70 117.51 117.13 2aqe h ILE 82 Ca 0.29 -0.02 0.17 0.00 -0.39 0.00 0.00 64.86 64.91 2aqe h ILE 82 Cb 0.08 0.00 -0.02 0.00 -3.07 0.00 0.00 36.82 33.81 2aqe h ILE 82 CO -0.14 0.00 0.46 0.03 -0.69 0.00 0.00 178.15 177.82 2aqe h ARG 83 N -0.16 0.00 0.00 2.37 -0.00 -0.63 -3.42 114.38 112.54 2aqe h ARG 83 Ca -0.01 0.00 -0.23 0.00 -0.50 0.00 0.00 59.98 59.24 2aqe h ARG 83 Cb 0.11 0.00 0.05 0.00 0.00 0.00 0.00 29.97 30.13 2aqe h ARG 83 CO 0.02 0.00 0.08 0.39 0.00 0.00 0.00 179.97 180.47 2aqe n GLU 84 N -4.14 0.09 -2.30 0.04 -0.58 0.27 -4.97 120.64 109.04 2aqe n GLU 84 Ca 0.11 -1.28 -0.42 0.00 -0.42 0.00 0.00 57.16 55.15 2aqe n GLU 84 Cb 0.69 -0.39 0.00 0.00 -0.57 0.00 0.00 31.44 31.18 2aqe n GLU 84 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2aqe n GLY 85 N 1.13 4.92 0.61 0.62 0.00 -1.26 -4.57 105.19 106.64 2aqe n GLY 85 Ca 0.08 -2.14 0.00 0.00 0.00 0.00 0.00 46.02 43.97 2aqe n GLY 85 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 2aqe n TYR 86 N 3.13 0.00 -3.67 1.61 4.01 -1.12 -5.10 117.16 116.02 2aqe n TYR 86 Ca 0.44 0.00 -0.25 0.00 -0.16 0.00 0.00 57.90 57.93 2aqe n TYR 86 Cb 0.33 0.10 0.02 0.00 -0.31 0.00 0.00 39.34 39.48 2aqe n TYR 86 CO 0.00 0.00 0.00 0.96 -0.46 0.00 0.00 176.86 177.36 2aqe s ILE 87 N -0.41 1.66 -0.02 -0.72 -4.36 -1.04 -5.01 121.20 111.29 2aqe s ILE 87 Ca 0.00 -1.36 0.02 0.00 -0.26 0.00 0.00 60.65 59.05 2aqe s ILE 87 Cb 0.00 -2.02 0.01 0.00 1.25 0.00 0.00 42.46 41.69 2aqe s ILE 87 CO 0.00 0.00 -0.07 0.42 0.24 0.00 0.00 174.94 175.53 2aqe s THR 88 N -2.78 0.62 0.07 8.37 -4.23 -1.26 -4.48 115.64 111.94 2aqe s THR 88 Ca 0.40 -0.27 -0.29 0.00 -1.18 0.00 0.00 61.69 60.36 2aqe s THR 88 Cb -0.03 -0.56 -0.14 0.00 1.34 0.00 0.00 72.50 73.11 2aqe s THR 88 CO 0.26 0.20 1.44 0.50 -0.54 0.00 0.00 174.62 176.48 2aqe h LYS 89 N 6.44 -0.79 0.00 3.99 3.64 -1.88 0.87 116.57 128.83 2aqe h LYS 89 Ca -0.33 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.10 2aqe h LYS 89 Cb 1.17 0.18 0.00 0.00 -0.41 0.00 0.00 32.23 33.17 2aqe h LYS 89 CO 0.49 -0.53 0.00 0.00 -2.27 0.00 0.00 179.45 177.14