#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aqe n SER 2 N 0.00 -2.20 -3.19 1.61 2.88 -1.26 -5.03 113.62 106.44 2aqe n SER 2 Ca 0.00 -2.95 -0.22 0.00 -1.33 0.00 0.00 58.87 54.37 2aqe n SER 2 Cb 0.00 1.04 -0.05 0.00 -0.75 0.00 0.00 64.21 64.45 2aqe n SER 2 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 2aqe n ASN 3 N 2.17 0.99 0.00 -3.46 3.02 -1.26 -5.00 115.26 111.72 2aqe n ASN 3 Ca 0.17 -2.95 0.00 0.00 -0.03 0.00 0.00 54.58 51.77 2aqe n ASN 3 Cb 0.57 -0.63 0.00 0.00 -0.61 0.00 0.00 39.78 39.11 2aqe n ASN 3 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 2aqe n SER 4 N 0.76 0.00 0.00 6.41 7.64 -1.26 -3.46 113.62 123.71 2aqe n SER 4 Ca 0.24 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.12 2aqe n SER 4 Cb 0.57 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.77 2aqe n SER 4 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2aqe n GLY 5 N 0.00 -1.80 3.32 0.23 0.00 -1.26 -5.03 105.19 100.65 2aqe n GLY 5 Ca 0.00 0.67 -0.36 0.00 0.00 0.00 0.00 46.02 46.33 2aqe n GLY 5 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2aqe s ARG 6 N 0.00 3.20 -0.69 1.61 0.52 -1.22 -3.92 118.95 118.46 2aqe s ARG 6 Ca 0.00 -0.76 -0.19 0.00 -0.52 0.00 0.00 55.73 54.26 2aqe s ARG 6 Cb 0.00 -3.18 0.11 0.00 0.52 0.00 0.00 34.95 32.41 2aqe s ARG 6 CO 0.00 -0.32 0.84 1.03 0.02 0.00 0.00 175.30 176.86 2aqe s ARG 7 N 1.47 3.20 2.26 3.54 0.52 -1.26 -4.97 118.95 123.72 2aqe s ARG 7 Ca 0.04 -1.40 0.00 0.00 -0.52 0.00 0.00 55.73 53.84 2aqe s ARG 7 Cb -0.16 -4.39 0.00 0.00 0.52 0.00 0.00 34.95 30.92 2aqe s ARG 7 CO -0.01 -1.62 0.00 0.45 0.02 0.00 0.00 175.30 174.15 2aqe n SER 8 N 6.44 -0.74 -4.56 0.23 2.88 -1.26 -4.62 113.62 111.99 2aqe n SER 8 Ca -0.00 0.00 -0.35 0.00 -1.33 0.00 0.00 58.87 57.19 2aqe n SER 8 Cb 0.45 0.00 0.10 0.00 -0.75 0.00 0.00 64.21 64.00 2aqe n SER 8 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2aqe n ALA 9 N 3.22 -0.94 -2.00 -1.46 0.00 -1.26 -4.83 120.51 113.25 2aqe n ALA 9 Ca 0.00 -0.31 -0.43 0.00 0.00 0.00 0.00 53.44 52.70 2aqe n ALA 9 Cb 0.00 -2.02 -0.03 0.00 0.00 0.00 0.00 19.45 17.40 2aqe n ALA 9 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2aqe s PRO 10 N -3.43 3.43 0.00 0.00 0.04 -1.26 -4.91 135.00 128.87 2aqe s PRO 10 Ca 0.68 1.51 -0.02 0.00 0.04 0.00 0.00 61.00 63.21 2aqe s PRO 10 Cb -0.31 -4.17 -0.01 0.00 0.04 0.00 0.00 34.50 30.04 2aqe s PRO 10 CO 0.55 -1.74 0.74 -1.35 0.04 0.00 0.00 177.00 175.24 2aqe h PRO 11 N 12.51 -0.08 0.00 0.56 0.11 -1.88 -3.48 132.00 139.74 2aqe h PRO 11 Ca -0.34 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.77 2aqe h PRO 11 Cb 1.17 0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.30 2aqe h PRO 11 CO 1.02 -0.05 0.00 1.28 -0.21 0.00 0.00 178.00 180.04 2aqe n LEU 12 N -2.30 0.00 0.00 2.35 4.32 -1.26 -5.05 117.00 115.06 2aqe n LEU 12 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.98 2aqe n LEU 12 Cb 0.03 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 41.83 2aqe n LEU 12 CO 0.03 0.00 -0.24 -3.20 -1.22 0.00 0.00 177.39 172.76 2aqe n ASN 13 N 0.00 2.36 -0.29 -1.43 5.15 -1.26 -4.75 115.26 115.03 2aqe n ASN 13 Ca 0.00 -0.08 -0.01 0.00 -0.60 0.00 0.00 54.58 53.89 2aqe n ASN 13 Cb 0.00 0.63 0.17 0.00 -0.53 0.00 0.00 39.78 40.05 2aqe n ASN 13 CO 0.00 0.00 0.00 0.25 1.40 0.00 0.00 177.26 178.91 2aqe h LEU 14 N 0.00 1.01 -9.53 1.20 5.85 -1.92 -3.42 115.31 108.50 2aqe h LEU 14 Ca 0.00 -0.05 -0.53 0.00 0.84 0.00 0.00 57.88 58.14 2aqe h LEU 14 Cb 0.00 -0.25 0.03 0.00 0.37 0.00 0.00 40.66 40.81 2aqe h LEU 14 CO 0.00 0.76 0.97 0.28 -0.34 0.00 0.00 178.44 180.11 2aqe s THR 15 N -5.90 2.74 0.00 1.05 -1.32 -1.26 -2.46 115.64 108.49 2aqe s THR 15 Ca -0.12 0.37 0.00 0.00 -1.21 0.00 0.00 61.69 60.73 2aqe s THR 15 Cb 0.18 -3.24 0.00 0.00 -1.51 0.00 0.00 72.50 67.93 2aqe s THR 15 CO 0.80 0.01 0.00 0.61 -2.21 0.00 0.00 174.62 173.84 2aqe n GLY 16 N 3.94 0.96 3.53 6.08 0.00 -1.25 -5.01 105.19 113.44 2aqe n GLY 16 Ca 0.15 -0.05 -0.26 0.00 0.00 0.00 0.00 46.02 45.86 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 0.00 1.99 -0.05 0.99 1.43 -1.03 -5.07 118.68 116.94 2aqe s LEU 17 Ca 0.00 -1.71 -0.05 0.00 -1.03 0.00 0.00 54.13 51.35 2aqe s LEU 17 Cb 0.00 -0.09 -0.02 0.00 0.03 0.00 0.00 46.19 46.11 2aqe s LEU 17 CO 0.00 -0.96 -0.09 -0.81 0.23 0.00 0.00 176.35 174.72 2aqe n PRO 18 N -0.95 0.16 0.03 1.29 -0.04 -1.26 -4.40 135.00 129.83 2aqe n PRO 18 Ca -0.07 0.18 0.21 0.00 -0.04 0.00 0.00 63.50 63.79 2aqe n PRO 18 Cb 0.65 -0.91 0.61 0.00 -0.04 0.00 0.00 33.50 33.81 2aqe n PRO 18 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 2aqe h GLY 19 N -0.32 0.00 -0.45 0.55 0.00 -1.95 -1.58 103.07 99.31 2aqe h GLY 19 Ca 0.00 0.00 0.31 0.00 0.00 0.00 0.00 47.33 47.64 2aqe h GLY 19 CO 0.00 0.00 0.67 -0.84 0.00 0.00 0.00 176.54 176.37 2aqe h THR 20 N 0.00 0.38 0.00 4.70 2.02 -1.85 0.95 112.91 119.11 2aqe h THR 20 Ca 0.26 -0.12 -0.17 0.00 0.77 0.00 0.00 66.41 67.16 2aqe h THR 20 Cb 1.71 0.01 -0.02 0.00 -1.74 0.00 0.00 68.15 68.10 2aqe h THR 20 CO -0.00 0.06 -0.81 -0.33 0.37 0.00 0.00 175.52 174.81 2aqe h GLU 21 N 0.34 0.00 0.00 6.66 5.08 -1.57 -3.12 114.58 121.97 2aqe h GLU 21 Ca 0.69 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 59.03 2aqe h GLU 21 Cb 1.73 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.98 2aqe h GLU 21 CO -0.44 0.79 -0.08 0.87 -1.00 0.00 0.00 179.01 179.15 2aqe h LYS 22 N 0.00 0.00 -6.54 2.33 1.79 0.78 -3.42 116.57 111.50 2aqe h LYS 22 Ca -0.01 0.00 -0.52 0.00 -2.18 0.00 0.00 60.65 57.93 2aqe h LYS 22 Cb 1.62 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 32.24 2aqe h LYS 22 CO 0.10 0.08 0.17 -0.51 -1.08 0.00 0.00 179.45 178.21 2aqe s LEU 23 N -6.73 4.53 0.79 2.94 1.43 -0.61 -5.05 118.68 115.97 2aqe s LEU 23 Ca -0.02 1.60 -0.11 0.00 -1.03 0.00 0.00 54.13 54.57 2aqe s LEU 23 Cb 0.12 -3.38 0.06 0.00 0.03 0.00 0.00 46.19 43.02 2aqe s LEU 23 CO 0.55 0.16 1.10 0.20 0.23 0.00 0.00 176.35 178.59 2aqe s ASN 24 N -1.27 4.59 0.56 2.29 -0.87 -1.26 -4.46 114.94 114.51 2aqe s ASN 24 Ca 0.38 1.30 0.32 0.00 -1.57 0.00 0.00 52.86 53.29 2aqe s ASN 24 Cb -0.21 -2.04 1.47 0.00 -0.02 0.00 0.00 41.25 40.44 2aqe s ASN 24 CO 0.25 -1.91 1.85 -0.33 -2.57 0.00 0.00 177.10 174.39 2aqe h GLU 25 N -1.05 0.00 0.08 -0.60 5.08 -1.95 1.30 114.58 117.44 2aqe h GLU 25 Ca -0.47 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 57.89 2aqe h GLU 25 Cb 1.27 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.52 2aqe h GLU 25 CO 0.60 0.00 -0.04 0.87 -1.00 0.00 0.00 179.01 179.44 2aqe h LYS 26 N 0.00 -0.10 -0.33 2.33 1.57 -2.00 -2.07 116.57 115.97 2aqe h LYS 26 Ca 0.40 0.01 -0.15 0.00 -1.87 0.00 0.00 60.65 59.03 2aqe h LYS 26 Cb 1.73 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 34.06 2aqe h LYS 26 CO -0.00 0.39 -0.40 0.93 -0.57 0.00 0.00 179.45 179.80 2aqe h GLU 27 N -0.66 0.81 -0.27 3.15 5.08 -1.26 -2.12 114.58 119.32 2aqe h GLU 27 Ca -0.01 -0.43 0.06 0.00 -1.00 0.00 0.00 59.36 57.98 2aqe h GLU 27 Cb 0.54 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.74 2aqe h GLU 27 CO 0.02 1.06 -0.17 0.87 -1.00 0.00 0.00 179.01 179.79 2aqe h LYS 28 N 0.66 -0.15 -0.38 2.33 1.57 0.15 -0.08 116.57 120.67 2aqe h LYS 28 Ca 0.05 0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 58.79 2aqe h LYS 28 Cb 0.97 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 33.29 2aqe h LYS 28 CO 0.09 -0.10 0.00 0.93 -0.57 0.00 0.00 179.45 179.81 2aqe h GLU 29 N -0.15 0.61 -0.79 3.15 5.08 -1.31 -1.82 114.58 119.35 2aqe h GLU 29 Ca 0.15 -0.14 0.17 0.00 -1.00 0.00 0.00 59.36 58.53 2aqe h GLU 29 Cb 0.37 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 29.49 2aqe h GLU 29 CO -0.36 0.63 0.53 -0.07 -1.00 0.00 0.00 179.01 178.74 2aqe h LEU 30 N 0.58 0.36 0.21 1.33 3.38 -0.32 -0.91 115.31 119.94 2aqe h LEU 30 Ca 0.12 0.03 -0.33 0.00 0.09 0.00 0.00 57.88 57.78 2aqe h LEU 30 Cb 0.36 -0.04 0.02 0.00 0.09 0.00 0.00 40.66 41.09 2aqe h LEU 30 CO 0.01 0.17 -1.56 0.00 0.09 0.00 0.00 178.44 177.15 2aqe h GLN 32 N 0.08 0.00 0.00 0.00 4.20 -0.51 -2.27 115.11 116.61 2aqe h GLN 32 Ca -0.29 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.42 2aqe h GLN 32 Cb 2.09 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.87 2aqe h GLN 32 CO 0.22 0.00 -0.08 0.28 -0.67 0.00 0.00 178.83 178.58 2aqe h VAL 33 N 0.00 0.00 -2.36 -0.54 2.07 -1.28 -3.40 116.25 110.74 2aqe h VAL 33 Ca 0.11 -0.58 -0.73 0.00 0.82 0.00 0.00 66.70 66.32 2aqe h VAL 33 Cb 0.61 0.00 -0.19 0.00 -1.52 0.00 0.00 31.29 30.20 2aqe h VAL 33 CO -0.00 0.00 1.14 0.68 0.02 0.00 0.00 177.57 179.41 2aqe s VAL 34 N -1.43 5.04 -0.61 2.57 -7.23 -1.05 -4.94 120.40 112.75 2aqe s VAL 34 Ca -0.02 -2.44 -0.13 0.00 -1.81 0.00 0.00 61.98 57.57 2aqe s VAL 34 Cb 0.00 -4.85 -0.16 0.00 0.56 0.00 0.00 36.38 31.93 2aqe s VAL 34 CO 0.03 -1.55 1.50 -1.14 -0.31 0.00 0.00 175.10 173.63 2aqe n ARG 35 N 5.61 0.00 0.00 4.82 0.63 -0.88 -4.63 116.66 122.21 2aqe n ARG 35 Ca 0.32 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.25 2aqe n ARG 35 Cb 0.44 -0.78 0.00 0.00 0.45 0.00 0.00 32.46 32.57 2aqe n ARG 35 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 2aqe n LEU 36 N 5.11 0.00 -4.03 6.15 4.77 -1.24 -4.94 117.00 122.81 2aqe n LEU 36 Ca 0.41 0.00 -0.14 0.00 -0.03 0.00 0.00 56.01 56.24 2aqe n LEU 36 Cb 0.05 0.00 -0.13 0.00 -2.33 0.00 0.00 43.42 41.01 2aqe n LEU 36 CO 0.61 0.00 -0.40 0.54 -1.33 0.00 0.00 177.39 176.81 2aqe s VAL 37 N 0.50 0.51 0.01 4.08 0.11 -1.26 -4.19 120.40 120.16 2aqe s VAL 37 Ca 0.00 -0.78 -0.06 0.00 -2.93 0.00 0.00 61.98 58.21 2aqe s VAL 37 Cb 0.00 -0.53 -0.03 0.00 -1.53 0.00 0.00 36.38 34.29 2aqe s VAL 37 CO 0.00 -0.20 1.09 -0.65 -3.33 0.00 0.00 175.10 172.02 2aqe h PRO 38 N 5.04 -0.19 -0.91 1.54 0.11 -1.93 0.64 132.00 136.30 2aqe h PRO 38 Ca -0.33 0.01 0.26 0.00 0.11 0.00 0.00 66.00 66.06 2aqe h PRO 38 Cb 1.20 0.04 -0.04 0.00 0.11 0.00 0.00 31.00 32.31 2aqe h PRO 38 CO 0.44 -0.13 0.74 0.78 -0.21 0.00 0.00 178.00 179.62 2aqe h GLY 39 N -0.20 0.00 0.11 -0.55 0.00 -1.97 0.69 103.07 101.15 2aqe h GLY 39 Ca -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 2aqe h GLY 39 CO 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 176.54 176.50 2aqe h ALA 40 N 1.38 -0.36 -0.95 3.60 0.00 -1.84 -1.92 119.26 119.17 2aqe h ALA 40 Ca 0.43 -0.03 0.21 0.00 0.00 0.00 0.00 54.91 55.52 2aqe h ALA 40 Cb 1.90 0.06 -0.11 0.00 0.00 0.00 0.00 17.79 19.64 2aqe h ALA 40 CO -0.00 -0.35 0.53 -0.92 0.00 0.00 0.00 179.25 178.50 2aqe h TYR 41 N -0.38 0.91 -0.38 0.00 5.03 0.11 1.02 116.97 123.28 2aqe h TYR 41 Ca -0.02 0.04 0.01 0.00 2.58 0.00 0.00 58.73 61.34 2aqe h TYR 41 Cb 0.11 -0.25 -0.02 0.00 1.55 0.00 0.00 36.73 38.12 2aqe h TYR 41 CO 0.05 0.11 0.26 -0.07 -1.32 0.00 0.00 178.16 177.19 2aqe h LEU 42 N 0.60 0.41 0.10 2.82 3.38 0.28 -0.15 115.31 122.76 2aqe h LEU 42 Ca 0.57 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.53 2aqe h LEU 42 Cb 0.99 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.64 2aqe h LEU 42 CO -0.44 0.30 -0.05 -0.08 0.09 0.00 0.00 178.44 178.26 2aqe h GLU 43 N 0.49 -0.13 -1.01 1.13 4.81 0.18 -1.69 114.58 118.35 2aqe h GLU 43 Ca 0.15 0.01 0.24 0.00 -0.13 0.00 0.00 59.36 59.63 2aqe h GLU 43 Cb -0.01 0.03 -0.12 0.00 0.63 0.00 0.00 28.75 29.29 2aqe h GLU 43 CO -0.03 0.28 0.61 1.88 -0.73 0.00 0.00 179.01 181.02 2aqe h TYR 44 N -0.96 0.95 -0.18 0.92 0.05 -0.61 0.35 116.97 117.50 2aqe h TYR 44 Ca -0.01 0.03 -0.17 0.00 0.05 0.00 0.00 58.73 58.63 2aqe h TYR 44 Cb 0.47 -0.28 0.00 0.00 1.01 0.00 0.00 36.73 37.94 2aqe h TYR 44 CO 0.10 0.09 -0.56 -0.22 -1.05 0.00 0.00 178.16 176.52 2aqe h LYS 45 N 0.57 0.70 0.16 4.88 3.11 -1.08 -2.76 116.57 122.15 2aqe h LYS 45 Ca 0.63 -0.51 -0.01 0.00 -2.81 0.00 0.00 60.65 57.95 2aqe h LYS 45 Cb 1.23 0.09 0.00 0.00 -1.00 0.00 0.00 32.23 32.55 2aqe h LYS 45 CO -0.43 1.13 -0.08 0.77 -2.81 0.00 0.00 179.45 178.03 2aqe h SER 46 N 0.40 -0.18 -0.72 4.20 0.02 0.26 -1.35 113.55 116.18 2aqe h SER 46 Ca -0.02 -0.20 0.13 0.00 -0.84 0.00 0.00 61.79 60.86 2aqe h SER 46 Cb 1.18 0.05 -0.09 0.00 0.14 0.00 0.00 62.40 63.68 2aqe h SER 46 CO 0.12 0.11 0.29 0.00 -1.14 0.00 0.00 176.83 176.20 2aqe h ALA 47 N 0.30 0.99 -0.37 3.77 0.00 -0.53 -1.57 119.26 121.84 2aqe h ALA 47 Ca -0.02 0.10 -0.06 0.00 0.00 0.00 0.00 54.91 54.93 2aqe h ALA 47 Cb 0.37 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 2aqe h ALA 47 CO 0.04 -0.19 0.01 -0.07 0.00 0.00 0.00 179.25 179.03 2aqe h LEU 48 N 0.45 0.64 -1.30 0.00 3.38 -1.39 -2.25 115.31 114.84 2aqe h LEU 48 Ca 0.38 -0.30 0.17 0.00 0.09 0.00 0.00 57.88 58.22 2aqe h LEU 48 Cb 0.54 -0.17 -0.08 0.00 0.09 0.00 0.00 40.66 41.04 2aqe h LEU 48 CO -0.37 0.79 0.59 -0.07 0.09 0.00 0.00 178.44 179.47 2aqe h LEU 49 N 0.48 0.61 0.12 1.67 3.38 -0.26 0.17 115.31 121.47 2aqe h LEU 49 Ca 0.11 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.12 2aqe h LEU 49 Cb 0.46 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.14 2aqe h LEU 49 CO 0.02 0.28 -0.06 -1.13 0.09 0.00 0.00 178.44 177.64 2aqe h ASN 50 N 0.63 -0.13 -0.20 -0.43 -1.24 -1.17 -1.91 115.58 111.12 2aqe h ASN 50 Ca 0.48 -0.43 0.06 0.00 0.71 0.00 0.00 56.30 57.11 2aqe h ASN 50 Cb 0.88 0.03 -0.01 0.00 0.73 0.00 0.00 38.32 39.95 2aqe h ASN 50 CO -0.23 0.46 0.18 -0.08 -1.29 0.00 0.00 177.43 176.47 2aqe h GLU 51 N -0.83 0.00 0.12 6.67 4.57 -0.87 0.24 114.58 124.48 2aqe h GLU 51 Ca -0.02 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.16 2aqe h GLU 51 Cb 0.56 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.15 2aqe h GLU 51 CO 0.03 0.00 -0.06 0.00 -1.18 0.00 0.00 179.01 177.80 2aqe h HIS 53 N -1.03 0.24 -0.38 0.00 -0.00 -1.11 0.98 115.15 113.85 2aqe h HIS 53 Ca -0.02 0.01 -0.07 0.00 -0.00 0.00 0.00 60.37 60.29 2aqe h HIS 53 Cb 0.24 -0.08 -0.01 0.00 -0.00 0.00 0.00 27.41 27.56 2aqe h HIS 53 CO 0.03 0.12 -0.03 -0.22 -0.00 0.00 0.00 177.93 177.84 2aqe h LYS 54 N 0.23 0.70 0.00 5.26 3.64 -1.03 -3.35 116.57 122.02 2aqe h LYS 54 Ca 0.20 -0.24 -0.13 0.00 -1.27 0.00 0.00 60.65 59.21 2aqe h LYS 54 Cb 0.48 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 32.22 2aqe h LYS 54 CO -0.04 0.81 -0.87 1.96 -2.27 0.00 0.00 179.45 179.04 2aqe h GLN 55 N 0.51 0.00 0.00 1.90 4.20 -1.08 -3.49 115.11 117.15 2aqe h GLN 55 Ca 0.11 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.82 2aqe h GLN 55 Cb 0.51 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.29 2aqe h GLN 55 CO 0.02 0.61 0.00 0.41 -0.67 0.00 0.00 178.83 179.20 2aqe n GLY 56 N 1.52 1.64 2.76 3.46 0.00 0.33 -5.01 105.19 109.89 2aqe n GLY 56 Ca -0.21 -0.43 -0.30 0.00 0.00 0.00 0.00 46.02 45.08 2aqe n GLY 56 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2aqe s GLY 57 N -0.83 1.18 0.03 -0.02 0.00 -1.26 -4.84 107.32 101.59 2aqe s GLY 57 Ca 0.00 -1.80 -0.02 0.00 0.00 0.00 0.00 44.72 42.91 2aqe s GLY 57 CO 0.00 1.55 0.20 -2.27 0.00 0.00 0.00 173.10 172.58 2aqe s LEU 58 N 1.50 4.36 0.05 0.66 1.98 -1.25 -4.86 118.68 121.12 2aqe s LEU 58 Ca 0.10 0.33 0.02 0.00 -2.89 0.00 0.00 54.13 51.70 2aqe s LEU 58 Cb -0.18 -2.79 -0.04 0.00 0.66 0.00 0.00 46.19 43.85 2aqe s LEU 58 CO -0.23 0.22 0.04 -0.13 -1.89 0.00 0.00 176.35 174.37 2aqe s ARG 59 N -2.20 2.82 0.12 1.98 0.52 -1.25 -1.67 118.95 119.27 2aqe s ARG 59 Ca 0.31 -0.67 -0.17 0.00 -0.52 0.00 0.00 55.73 54.69 2aqe s ARG 59 Cb -0.13 -2.70 -0.02 0.00 0.52 0.00 0.00 34.95 32.62 2aqe s ARG 59 CO 0.23 0.59 1.66 1.25 0.02 0.00 0.00 175.30 179.04 2aqe h LEU 60 N 3.70 0.51 0.44 2.53 5.85 -1.82 -1.13 115.31 125.40 2aqe h LEU 60 Ca -0.48 -0.18 -0.02 0.00 0.84 0.00 0.00 57.88 58.04 2aqe h LEU 60 Cb 1.17 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 42.07 2aqe h LEU 60 CO 0.62 0.55 -0.23 0.00 -0.34 0.00 0.00 178.44 179.05 2aqe h ALA 61 N 0.98 -0.61 -0.24 1.25 0.00 -1.95 0.14 119.26 118.82 2aqe h ALA 61 Ca 0.12 -0.13 0.07 0.00 0.00 0.00 0.00 54.91 54.97 2aqe h ALA 61 Cb 0.21 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2aqe h ALA 61 CO -0.01 -0.85 0.40 1.96 0.00 0.00 0.00 179.25 180.75 2aqe h GLN 62 N -0.62 0.00 0.73 0.00 4.20 -1.95 -1.40 115.11 116.07 2aqe h GLN 62 Ca -0.06 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.62 2aqe h GLN 62 Cb 0.48 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.27 2aqe h GLN 62 CO 0.09 0.00 -0.35 0.00 -0.67 0.00 0.00 178.83 177.90 2aqe h ALA 63 N 1.44 -0.98 -0.49 3.87 0.00 0.36 -0.56 119.26 122.89 2aqe h ALA 63 Ca 0.12 -0.23 0.14 0.00 0.00 0.00 0.00 54.91 54.94 2aqe h ALA 63 Cb 0.91 0.38 -0.02 0.00 0.00 0.00 0.00 17.79 19.06 2aqe h ALA 63 CO -0.00 -0.98 0.41 0.00 0.00 0.00 0.00 179.25 178.67 2aqe h ARG 64 N -1.13 0.00 0.00 0.00 -0.00 -1.06 0.28 114.38 112.47 2aqe h ARG 64 Ca -0.10 0.00 -0.00 0.00 -0.50 0.00 0.00 59.98 59.38 2aqe h ARG 64 Cb 0.78 0.00 -0.00 0.00 0.00 0.00 0.00 29.97 30.75 2aqe h ARG 64 CO 0.16 0.00 -0.11 0.00 0.00 0.00 0.00 179.97 180.03 2aqe h ALA 65 N 1.65 0.94 -1.44 0.04 0.00 -1.16 -3.41 119.26 115.88 2aqe h ALA 65 Ca 0.23 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.13 2aqe h ALA 65 Cb 1.04 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.83 2aqe h ALA 65 CO -0.00 0.02 0.00 -0.11 0.00 0.00 0.00 179.25 179.16 2aqe n LEU 66 N -3.06 0.69 0.00 0.00 7.94 0.96 -5.02 117.00 118.51 2aqe n LEU 66 Ca 0.04 0.12 0.00 0.00 -1.11 0.00 0.00 56.01 55.06 2aqe n LEU 66 Cb 0.54 -0.26 0.00 0.00 0.53 0.00 0.00 43.42 44.23 2aqe n LEU 66 CO 0.35 -0.26 0.00 2.30 -1.11 0.00 0.00 177.39 178.67 2aqe n ILE 67 N -1.66 0.00 -2.31 1.96 -5.35 -1.07 -4.97 119.36 105.95 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 -1.45 0.00 0.00 -1.74 0.00 0.00 39.64 36.45 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 -0.56 0.00 0.00 6.28 4.76 -1.26 -4.72 118.16 122.66 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 -0.21 0.00 0.00 -0.18 -0.00 -1.26 -5.01 119.36 112.70 2aqe n ILE 69 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.75 2aqe n ILE 69 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39.64 39.64 2aqe n ILE 69 CO 0.00 0.00 0.00 -0.67 -0.00 0.00 0.00 176.55 175.88 2aqe n ASP 70 N -0.78 0.00 0.00 7.28 -0.08 -1.26 -5.03 116.55 116.67 2aqe n ASP 70 Ca 0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 2aqe n ASP 70 Cb 0.00 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.46 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 0.00 0.40 5.18 3.14 -1.26 -4.79 118.33 120.99 2aqe n VAL 71 Ca 0.00 0.00 0.14 0.00 -2.96 0.00 0.00 64.34 61.52 2aqe n VAL 71 Cb 0.00 -0.20 0.49 0.00 -1.06 0.00 0.00 33.84 33.07 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 0.06 6.55 -1.24 -1.98 0.35 115.58 119.32 2aqe h ASN 72 Ca 0.00 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.01 2aqe h ASN 72 Cb 0.00 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.05 2aqe h ASN 72 CO 0.00 0.00 -0.03 0.11 -1.29 0.00 0.00 177.43 176.22 2aqe h LYS 73 N 0.00 -0.08 -0.27 6.67 6.56 -2.00 -2.36 116.57 125.09 2aqe h LYS 73 Ca 0.00 0.01 -0.16 0.00 -1.06 0.00 0.00 60.65 59.44 2aqe h LYS 73 Cb 0.55 0.02 -0.01 0.00 -0.57 0.00 0.00 32.23 32.22 2aqe h LYS 73 CO 0.00 0.48 -0.47 1.15 -2.06 0.00 0.00 179.45 178.55 2aqe h THR 74 N -0.73 1.29 -0.82 -0.16 2.02 -1.85 -2.51 112.91 110.15 2aqe h THR 74 Ca -0.01 -1.67 0.16 0.00 0.77 0.00 0.00 66.41 65.66 2aqe h THR 74 Cb 0.60 1.59 -0.06 0.00 -1.74 0.00 0.00 68.15 68.55 2aqe h THR 74 CO 0.01 0.54 0.54 -0.09 0.37 0.00 0.00 175.52 176.89 2aqe h ARG 75 N 0.57 0.44 0.06 6.66 1.12 -0.96 0.23 114.38 122.50 2aqe h ARG 75 Ca 0.03 -0.03 -0.00 0.00 -1.11 0.00 0.00 59.98 58.87 2aqe h ARG 75 Cb 1.03 -0.10 0.00 0.00 -0.01 0.00 0.00 29.97 30.89 2aqe h ARG 75 CO 0.10 0.29 -0.03 0.87 -3.11 0.00 0.00 179.97 178.09 2aqe h LYS 76 N 0.45 -0.08 0.28 0.20 1.57 -1.13 -2.27 116.57 115.59 2aqe h LYS 76 Ca 0.41 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 59.20 2aqe h LYS 76 Cb 0.92 0.02 -0.02 0.00 0.08 0.00 0.00 32.23 33.23 2aqe h LYS 76 CO -0.15 0.03 -0.31 0.82 -0.57 0.00 0.00 179.45 179.27 2aqe h ILE 77 N -1.02 0.35 -0.85 1.86 2.04 -1.25 -2.64 117.51 116.00 2aqe h ILE 77 Ca -0.01 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.89 2aqe h ILE 77 Cb 0.15 0.35 -0.05 0.00 -0.74 0.00 0.00 36.82 36.52 2aqe h ILE 77 CO 0.01 0.00 0.55 0.22 0.00 0.00 0.00 178.15 178.93 2aqe h TYR 78 N -0.63 1.02 -0.84 1.37 3.20 -0.71 -1.90 116.97 118.48 2aqe h TYR 78 Ca -0.01 0.03 0.16 0.00 3.14 0.00 0.00 58.73 62.04 2aqe h TYR 78 Cb 0.59 -0.34 -0.10 0.00 1.54 0.00 0.00 36.73 38.42 2aqe h TYR 78 CO -0.20 0.58 0.41 -0.44 -1.64 0.00 0.00 178.16 176.88 2aqe h ASP 79 N 1.06 0.47 -0.28 -2.11 5.19 -1.06 0.40 116.42 120.09 2aqe h ASP 79 Ca 0.34 0.10 -0.01 0.00 -0.62 0.00 0.00 57.03 56.84 2aqe h ASP 79 Cb 0.02 0.04 -0.01 0.00 0.18 0.00 0.00 39.33 39.55 2aqe h ASP 79 CO -0.12 0.17 0.12 0.15 -3.12 0.00 0.00 179.24 176.44 2aqe h PHE 80 N 0.57 0.41 -0.36 4.55 3.57 -1.06 0.15 116.94 124.77 2aqe h PHE 80 Ca 0.47 -0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.92 2aqe h PHE 80 Cb 0.71 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 39.31 2aqe h PHE 80 CO -0.11 0.40 0.15 -0.07 -2.23 0.00 0.00 178.31 176.46 2aqe h LEU 81 N 0.30 0.49 0.44 0.59 3.38 -0.76 -0.55 115.31 119.20 2aqe h LEU 81 Ca 0.09 -0.16 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 2aqe h LEU 81 Cb 0.16 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.79 2aqe h LEU 81 CO -0.01 0.51 -0.21 0.40 0.09 0.00 0.00 178.44 179.22 2aqe h ILE 82 N 0.44 0.00 -0.87 1.22 1.08 -0.11 -3.00 117.51 116.27 2aqe h ILE 82 Ca 0.12 -0.07 0.22 0.00 -0.39 0.00 0.00 64.86 64.75 2aqe h ILE 82 Cb 0.17 0.00 -0.05 0.00 -3.07 0.00 0.00 36.82 33.87 2aqe h ILE 82 CO -0.01 0.00 0.60 0.03 -0.69 0.00 0.00 178.15 178.08 2aqe h ARG 83 N -0.66 0.21 -7.22 2.37 -0.00 -0.75 -3.41 114.38 104.92 2aqe h ARG 83 Ca -0.06 -0.01 -0.47 0.00 -0.50 0.00 0.00 59.98 58.94 2aqe h ARG 83 Cb 0.46 -0.05 0.10 0.00 0.00 0.00 0.00 29.97 30.47 2aqe h ARG 83 CO 0.10 0.14 0.15 -1.21 0.00 0.00 0.00 179.97 179.15 2aqe s GLU 84 N -5.22 1.44 -1.29 0.04 0.41 -0.21 -4.98 118.70 108.88 2aqe s GLU 84 Ca -0.07 -1.09 -0.06 0.00 -0.41 0.00 0.00 54.97 53.33 2aqe s GLU 84 Cb 0.22 -2.26 0.15 0.00 -1.78 0.00 0.00 34.13 30.46 2aqe s GLU 84 CO 0.78 -1.65 2.19 0.41 -0.49 0.00 0.00 175.26 176.49 2aqe n GLY 85 N -3.00 5.12 1.00 -1.39 0.00 -1.26 -4.43 105.19 101.23 2aqe n GLY 85 Ca 0.16 -2.10 -0.00 0.00 0.00 0.00 0.00 46.02 44.07 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 2.28 0.00 -2.10 1.61 4.01 -1.17 -5.12 117.16 116.67 2aqe n TYR 86 Ca 0.54 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 58.28 2aqe n TYR 86 Cb 0.28 -0.01 0.00 0.00 -0.31 0.00 0.00 39.34 39.30 2aqe n TYR 86 CO 0.00 0.00 0.00 0.44 -0.46 0.00 0.00 176.86 176.84 2aqe n ILE 87 N -3.09 0.00 -4.10 -0.72 -5.35 -1.16 -4.96 119.36 99.98 2aqe n ILE 87 Ca -0.01 0.00 -0.09 0.00 -0.27 0.00 0.00 62.75 62.39 2aqe n ILE 87 Cb 0.43 0.00 -0.10 0.00 -1.74 0.00 0.00 39.64 38.23 2aqe n ILE 87 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 2aqe s THR 88 N 1.31 0.15 -0.01 7.28 -4.23 -1.26 -4.76 115.64 114.12 2aqe s THR 88 Ca 0.00 -1.80 0.01 0.00 -1.18 0.00 0.00 61.69 58.72 2aqe s THR 88 Cb 0.00 -1.78 -0.01 0.00 1.34 0.00 0.00 72.50 72.05 2aqe s THR 88 CO 0.00 -0.68 0.02 1.17 -0.54 0.00 0.00 174.62 174.58 2aqe n LYS 89 N -0.02 1.34 -0.32 3.99 4.81 -0.67 -3.79 118.16 123.50 2aqe n LYS 89 Ca -0.10 -0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.34 2aqe n LYS 89 Cb 0.62 -0.92 0.00 0.00 0.02 0.00 0.00 35.03 34.75 2aqe n LYS 89 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57