#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hiv s GLN 2 N 0.00 2.02 -0.30 0.54 0.74 -1.26 -5.10 119.66 116.31 1hiv s GLN 2 Ca 0.00 -1.41 -0.15 0.00 0.05 0.00 0.00 55.36 53.85 1hiv s GLN 2 Cb 0.00 -2.91 -0.03 0.00 1.10 0.00 0.00 33.01 31.17 1hiv s GLN 2 CO 0.00 -0.65 0.36 0.08 -0.55 0.00 0.00 175.29 174.53 1hiv s VAL 3 N 1.10 5.18 0.81 1.34 1.01 -1.26 -5.09 120.40 123.48 1hiv s VAL 3 Ca -0.05 0.37 -0.12 0.00 0.00 0.00 0.00 61.98 62.18 1hiv s VAL 3 Cb -0.20 -3.73 0.07 0.00 0.00 0.00 0.00 36.38 32.52 1hiv s VAL 3 CO -0.06 0.07 1.12 0.42 0.00 0.00 0.00 175.10 176.65 1hiv s THR 4 N 2.05 2.70 -0.19 3.92 -4.23 -1.26 -5.01 115.64 113.62 1hiv s THR 4 Ca 0.14 0.23 0.16 0.00 -1.18 0.00 0.00 61.69 61.03 1hiv s THR 4 Cb -0.16 -3.08 0.44 0.00 1.34 0.00 0.00 72.50 71.04 1hiv s THR 4 CO 0.11 -0.30 1.33 0.18 -0.54 0.00 0.00 174.62 175.40 1hiv n LEU 5 N -3.39 3.35 -0.16 4.79 4.77 -1.26 -4.58 117.00 120.52 1hiv n LEU 5 Ca 0.07 -3.24 -0.03 0.00 -0.03 0.00 0.00 56.01 52.78 1hiv n LEU 5 Cb 0.58 -0.52 0.17 0.00 -2.33 0.00 0.00 43.42 41.32 1hiv n LEU 5 CO 0.57 0.84 1.00 -0.50 -1.33 0.00 0.00 177.39 177.97 1hiv h TRP 6 N 1.02 0.91 -1.60 -1.77 4.06 -2.05 -3.43 115.95 113.09 1hiv h TRP 6 Ca 0.04 -0.08 -0.55 0.00 2.06 0.00 0.00 58.89 60.37 1hiv h TRP 6 Cb 1.31 -0.27 -0.07 0.00 -1.00 0.00 0.00 29.16 29.13 1hiv h TRP 6 CO 0.45 0.74 -0.47 -0.65 -3.56 0.00 0.00 178.44 174.95 1hiv s GLN 7 N -5.28 2.31 0.14 0.49 -1.52 -1.26 -5.10 119.66 109.44 1hiv s GLN 7 Ca -0.10 -1.74 -0.31 0.00 -1.95 0.00 0.00 55.36 51.26 1hiv s GLN 7 Cb 0.16 -2.10 -0.09 0.00 -0.22 0.00 0.00 33.01 30.76 1hiv s GLN 7 CO 0.81 -0.11 1.43 1.03 -0.25 0.00 0.00 175.29 178.20 1hiv s ARG 8 N -3.95 4.29 -1.19 2.91 0.52 -1.26 -4.90 118.95 115.37 1hiv s ARG 8 Ca 0.42 2.16 -0.22 0.00 -0.52 0.00 0.00 55.73 57.57 1hiv s ARG 8 Cb 0.02 -3.21 -0.07 0.00 0.52 0.00 0.00 34.95 32.20 1hiv s ARG 8 CO 0.24 -0.47 1.92 -1.25 0.02 0.00 0.00 175.30 175.75 1hiv s PRO 9 N 0.98 2.63 -0.16 3.54 0.04 -1.26 -4.91 135.00 135.86 1hiv s PRO 9 Ca 0.65 -1.23 -0.12 0.00 0.04 0.00 0.00 61.00 60.34 1hiv s PRO 9 Cb -0.39 -5.27 -0.05 0.00 0.04 0.00 0.00 34.50 28.84 1hiv s PRO 9 CO 0.31 -3.83 0.24 -0.51 0.04 0.00 0.00 177.00 173.26 1hiv s LEU 10 N 10.42 4.26 0.34 -3.56 2.01 -1.26 -0.59 118.68 130.29 1hiv s LEU 10 Ca 0.67 0.45 0.04 0.00 0.01 0.00 0.00 54.13 55.30 1hiv s LEU 10 Cb -0.00 -2.28 -0.03 0.00 0.01 0.00 0.00 46.19 43.88 1hiv s LEU 10 CO 0.13 0.16 0.17 0.68 1.01 0.00 0.00 176.35 178.49 1hiv s VAL 11 N 0.24 0.38 -0.14 -1.59 -7.23 0.08 -4.93 120.40 107.21 1hiv s VAL 11 Ca 0.14 -2.00 -0.10 0.00 -1.81 0.00 0.00 61.98 58.21 1hiv s VAL 11 Cb -0.13 -2.47 -0.05 0.00 0.56 0.00 0.00 36.38 34.30 1hiv s VAL 11 CO 0.03 0.00 0.20 -0.89 -0.31 0.00 0.00 175.10 174.13 1hiv s THR 12 N -3.45 5.38 0.29 5.32 2.01 -1.26 -0.84 115.64 123.09 1hiv s THR 12 Ca 0.33 0.35 0.10 0.00 0.31 0.00 0.00 61.69 62.78 1hiv s THR 12 Cb 0.04 -3.51 -0.05 0.00 0.01 0.00 0.00 72.50 68.99 1hiv s THR 12 CO 0.18 0.51 -0.14 0.27 -0.69 0.00 0.00 174.62 174.75 1hiv s ILE 13 N -0.30 2.20 -0.04 1.82 -4.36 0.78 -4.61 121.20 116.69 1hiv s ILE 13 Ca 0.14 -2.29 0.03 0.00 -0.26 0.00 0.00 60.65 58.27 1hiv s ILE 13 Cb -0.12 -2.39 0.01 0.00 1.25 0.00 0.00 42.46 41.20 1hiv s ILE 13 CO 0.03 -0.35 -0.11 -0.75 0.24 0.00 0.00 174.94 174.00 1hiv s LYS 14 N -3.59 1.27 -0.25 0.37 2.20 -0.42 -0.81 119.74 118.52 1hiv s LYS 14 Ca 0.30 -0.36 -0.03 0.00 -0.36 0.00 0.00 55.97 55.51 1hiv s LYS 14 Cb -0.01 -1.13 0.11 0.00 -1.51 0.00 0.00 37.83 35.29 1hiv s LYS 14 CO 0.14 0.10 0.22 -1.50 -0.36 0.00 0.00 175.35 173.95 1hiv s ILE 15 N 0.35 -0.29 -1.12 5.43 2.07 -0.17 -1.81 121.20 125.66 1hiv s ILE 15 Ca -0.07 -0.38 -0.02 0.00 -1.41 0.00 0.00 60.65 58.77 1hiv s ILE 15 Cb -0.11 -0.84 -0.02 0.00 0.13 0.00 0.00 42.46 41.61 1hiv s ILE 15 CO 0.02 -0.41 0.95 0.61 -1.91 0.00 0.00 174.94 174.20 1hiv n GLY 16 N 5.30 -0.62 2.39 1.50 0.00 -1.26 -2.29 105.19 110.21 1hiv n GLY 16 Ca -0.04 0.26 -0.20 0.00 0.00 0.00 0.00 46.02 46.04 1hiv n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1hiv n GLY 17 N -1.17 -0.26 3.22 -0.02 0.00 -1.26 -4.98 105.19 100.72 1hiv n GLY 17 Ca -0.21 -0.06 -0.33 0.00 0.00 0.00 0.00 46.02 45.43 1hiv n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1hiv s GLN 18 N -4.88 3.10 0.03 1.61 -0.21 -0.97 -5.13 119.66 113.21 1hiv s GLN 18 Ca 0.00 -0.82 -0.10 0.00 0.02 0.00 0.00 55.36 54.46 1hiv s GLN 18 Cb 0.00 -2.47 -0.05 0.00 1.00 0.00 0.00 33.01 31.49 1hiv s GLN 18 CO 0.00 0.06 0.34 -0.51 -2.12 0.00 0.00 175.29 173.06 1hiv s LEU 19 N 0.67 4.38 0.13 2.90 1.02 -1.26 -1.00 118.68 125.52 1hiv s LEU 19 Ca -0.10 0.73 -0.12 0.00 0.02 0.00 0.00 54.13 54.66 1hiv s LEU 19 Cb -0.16 -2.74 0.01 0.00 0.02 0.00 0.00 46.19 43.32 1hiv s LEU 19 CO 0.02 0.25 0.32 -0.54 0.02 0.00 0.00 176.35 176.41 1hiv s LYS 20 N -1.63 1.06 0.09 1.70 1.02 0.01 -4.98 119.74 117.00 1hiv s LYS 20 Ca 0.28 -0.93 -0.13 0.00 0.02 0.00 0.00 55.97 55.21 1hiv s LYS 20 Cb -0.14 0.41 -0.06 0.00 -0.52 0.00 0.00 37.83 37.52 1hiv s LYS 20 CO 0.15 -0.39 0.47 -2.00 -0.92 0.00 0.00 175.35 172.67 1hiv s GLU 21 N -3.87 3.92 -0.06 1.68 2.12 -1.26 -0.16 118.70 121.07 1hiv s GLU 21 Ca 0.08 0.40 -0.17 0.00 0.36 0.00 0.00 54.97 55.63 1hiv s GLU 21 Cb 0.03 -3.04 0.04 0.00 0.26 0.00 0.00 34.13 31.41 1hiv s GLU 21 CO -0.07 0.57 0.40 0.00 -0.54 0.00 0.00 175.26 175.61 1hiv s ALA 22 N -1.33 -1.02 -0.04 6.30 0.00 -0.02 -4.16 121.76 121.50 1hiv s ALA 22 Ca 0.32 0.73 -0.15 0.00 0.00 0.00 0.00 51.96 52.86 1hiv s ALA 22 Cb -0.15 -0.15 -0.05 0.00 0.00 0.00 0.00 23.12 22.77 1hiv s ALA 22 CO 0.18 -0.26 0.39 -1.17 0.00 0.00 0.00 175.76 174.90 1hiv s LEU 23 N -0.88 4.42 -0.38 0.00 2.96 0.22 -0.74 118.68 124.28 1hiv s LEU 23 Ca -0.09 0.88 -0.18 0.00 -0.22 0.00 0.00 54.13 54.51 1hiv s LEU 23 Cb -0.04 -2.56 0.01 0.00 0.50 0.00 0.00 46.19 44.10 1hiv s LEU 23 CO 0.04 0.26 0.53 -0.76 -1.32 0.00 0.00 176.35 175.10 1hiv s LEU 24 N -0.68 4.47 -0.21 -0.68 1.43 0.24 -0.19 118.68 123.05 1hiv s LEU 24 Ca 0.23 -0.21 0.01 0.00 -1.03 0.00 0.00 54.13 53.13 1hiv s LEU 24 Cb -0.16 -2.58 0.05 0.00 0.03 0.00 0.00 46.19 43.53 1hiv s LEU 24 CO 0.12 -0.56 -0.08 -0.62 0.23 0.00 0.00 176.35 175.43 1hiv s ASP 25 N 1.82 3.60 0.27 2.29 2.15 -0.22 -4.75 116.67 121.83 1hiv s ASP 25 Ca 0.18 -1.01 0.25 0.00 0.43 0.00 0.00 52.55 52.40 1hiv s ASP 25 Cb -0.15 -1.22 0.93 0.00 -0.30 0.00 0.00 42.92 42.18 1hiv s ASP 25 CO 0.15 -0.18 1.75 0.71 -0.17 0.00 0.00 175.17 177.42 1hiv h THR 26 N 6.52 0.00 -0.66 1.71 1.35 -1.96 -2.94 112.91 116.94 1hiv h THR 26 Ca -0.23 -0.36 0.00 0.00 -0.55 0.00 0.00 66.41 65.27 1hiv h THR 26 Cb 1.08 1.21 0.00 0.00 -1.73 0.00 0.00 68.15 68.71 1hiv h THR 26 CO 0.45 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.33 1hiv n GLY 27 N 0.47 2.07 3.33 5.82 0.00 -1.26 -4.84 105.19 110.79 1hiv n GLY 27 Ca 0.03 -0.71 -0.38 0.00 0.00 0.00 0.00 46.02 44.96 1hiv n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1hiv s ALA 28 N -1.12 3.13 0.32 4.61 0.00 -1.11 -4.99 121.76 122.60 1hiv s ALA 28 Ca 0.44 -1.62 0.06 0.00 0.00 0.00 0.00 51.96 50.84 1hiv s ALA 28 Cb 0.23 -2.32 0.53 0.00 0.00 0.00 0.00 23.12 21.56 1hiv s ALA 28 CO 0.30 -1.18 1.78 -0.44 0.00 0.00 0.00 175.76 176.21 1hiv h ASP 29 N 8.29 0.35 -1.92 0.00 3.32 -1.88 0.46 116.42 125.04 1hiv h ASP 29 Ca -0.27 -0.11 -0.62 0.00 0.02 0.00 0.00 57.03 56.05 1hiv h ASP 29 Cb 1.11 -0.09 -0.13 0.00 0.22 0.00 0.00 39.33 40.43 1hiv h ASP 29 CO 0.62 0.60 -0.66 -1.81 -1.72 0.00 0.00 179.24 176.27 1hiv s ASP 30 N -6.84 3.72 -0.14 6.45 1.01 -1.26 -3.62 116.67 115.99 1hiv s ASP 30 Ca -0.06 -1.24 -0.14 0.00 0.71 0.00 0.00 52.55 51.82 1hiv s ASP 30 Cb 0.14 -0.35 -0.05 0.00 1.01 0.00 0.00 42.92 43.67 1hiv s ASP 30 CO 0.77 -0.27 0.31 -0.89 0.21 0.00 0.00 175.17 175.30 1hiv s THR 31 N -2.65 5.28 -0.15 -1.27 2.01 -1.26 -3.53 115.64 114.07 1hiv s THR 31 Ca 0.33 0.60 0.00 0.00 0.31 0.00 0.00 61.69 62.93 1hiv s THR 31 Cb 0.04 -3.64 0.02 0.00 0.01 0.00 0.00 72.50 68.93 1hiv s THR 31 CO 0.17 0.41 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.67 1hiv s VAL 32 N 0.25 1.64 0.12 3.82 1.01 0.18 -1.43 120.40 126.00 1hiv s VAL 32 Ca 0.18 -0.67 0.05 0.00 0.00 0.00 0.00 61.98 61.54 1hiv s VAL 32 Cb -0.13 -1.53 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 1hiv s VAL 32 CO 0.05 0.47 0.04 -0.76 0.00 0.00 0.00 175.10 174.90 1hiv s LEU 33 N 1.45 3.54 0.74 3.92 1.43 0.50 0.21 118.68 130.47 1hiv s LEU 33 Ca 0.05 -0.20 -0.15 0.00 -1.03 0.00 0.00 54.13 52.80 1hiv s LEU 33 Cb -0.13 -2.22 0.05 0.00 0.03 0.00 0.00 46.19 43.92 1hiv s LEU 33 CO -0.11 0.13 1.24 -1.61 0.23 0.00 0.00 176.35 176.23 1hiv s GLU 34 N -2.64 1.99 0.10 1.70 2.02 -1.26 -2.23 118.70 118.38 1hiv s GLU 34 Ca 0.28 1.88 -0.35 0.00 0.02 0.00 0.00 54.97 56.79 1hiv s GLU 34 Cb -0.11 -1.80 -0.18 0.00 0.10 0.00 0.00 34.13 32.14 1hiv s GLU 34 CO 0.20 -1.98 0.97 -1.91 0.02 0.00 0.00 175.26 172.56 1hiv n GLU 35 N -2.76 0.33 -3.54 1.61 4.07 -0.74 -4.63 120.64 114.98 1hiv n GLU 35 Ca 0.14 0.12 -0.13 0.00 -0.06 0.00 0.00 57.16 57.23 1hiv n GLU 35 Cb 0.50 -1.50 -0.05 0.00 -0.06 0.00 0.00 31.44 30.33 1hiv n GLU 35 CO 0.00 0.00 0.00 1.41 -0.06 0.00 0.00 177.13 178.48 1hiv s MET 36 N -0.32 0.82 -0.79 5.31 1.75 -1.26 -5.03 119.30 119.78 1hiv s MET 36 Ca 0.80 0.13 -0.16 0.00 -1.25 0.00 0.00 55.69 55.20 1hiv s MET 36 Cb -1.07 0.38 0.17 0.00 2.84 0.00 0.00 34.83 37.16 1hiv s MET 36 CO 0.55 -0.27 0.82 -1.12 -0.65 0.00 0.00 175.02 174.35 1hiv s SER 37 N -1.32 6.59 -0.02 1.11 0.01 -1.26 -5.03 113.70 113.78 1hiv s SER 37 Ca -0.05 -2.27 -0.15 0.00 1.31 0.00 0.00 55.95 54.79 1hiv s SER 37 Cb -0.00 -2.27 -0.05 0.00 0.21 0.00 0.00 66.02 63.91 1hiv s SER 37 CO 0.03 -0.79 0.40 -0.76 0.41 0.00 0.00 173.24 172.53 1hiv s LEU 38 N 1.25 4.45 0.39 2.44 1.02 -1.26 -5.05 118.68 121.92 1hiv s LEU 38 Ca 0.19 0.91 -0.26 0.00 0.02 0.00 0.00 54.13 54.99 1hiv s LEU 38 Cb -0.13 -2.56 -0.09 0.00 0.02 0.00 0.00 46.19 43.43 1hiv s LEU 38 CO -0.06 0.29 1.23 -2.16 0.02 0.00 0.00 176.35 175.68 1hiv s PRO 39 N -0.88 4.06 0.00 1.29 0.04 -1.26 -4.90 135.00 133.35 1hiv s PRO 39 Ca 0.23 2.00 0.00 0.00 0.04 0.00 0.00 61.00 63.27 1hiv s PRO 39 Cb -0.16 -2.76 0.00 0.00 0.04 0.00 0.00 34.50 31.62 1hiv s PRO 39 CO 0.12 -0.36 0.00 0.41 0.04 0.00 0.00 177.00 177.22 1hiv n GLY 40 N 0.69 2.80 3.87 0.56 0.00 -1.26 -5.05 105.19 106.80 1hiv n GLY 40 Ca 0.03 -2.00 -0.36 0.00 0.00 0.00 0.00 46.02 43.70 1hiv n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1hiv s ARG 41 N -2.01 3.65 0.43 1.61 3.52 -1.26 -5.08 118.95 119.81 1hiv s ARG 41 Ca 0.00 0.05 0.04 0.00 -0.13 0.00 0.00 55.73 55.69 1hiv s ARG 41 Cb 0.00 -3.12 -0.02 0.00 -1.56 0.00 0.00 34.95 30.25 1hiv s ARG 41 CO 0.00 0.67 0.12 1.67 -0.81 0.00 0.00 175.30 176.95 1hiv s TRP 42 N -1.21 1.79 -0.02 5.12 1.48 -1.26 -4.75 118.94 120.09 1hiv s TRP 42 Ca 0.25 -1.27 0.04 0.00 -1.06 0.00 0.00 56.10 54.06 1hiv s TRP 42 Cb -0.14 -1.21 -0.00 0.00 -1.16 0.00 0.00 33.47 30.96 1hiv s TRP 42 CO 0.13 -0.25 -0.12 0.15 -4.06 0.00 0.00 176.95 172.80 1hiv s LYS 43 N -3.71 1.16 0.64 3.25 3.01 -0.72 -4.92 119.74 118.45 1hiv s LYS 43 Ca 0.21 -0.44 -0.15 0.00 -1.01 0.00 0.00 55.97 54.58 1hiv s LYS 43 Cb 0.02 -1.08 -0.01 0.00 -1.01 0.00 0.00 37.83 35.75 1hiv s LYS 43 CO 0.13 0.22 1.10 -2.14 0.51 0.00 0.00 175.35 175.17 1hiv s PRO 44 N -0.08 2.91 0.06 -1.68 0.02 -1.26 -0.56 135.00 134.41 1hiv s PRO 44 Ca 0.01 1.37 -0.23 0.00 0.02 0.00 0.00 61.00 62.16 1hiv s PRO 44 Cb -0.07 -1.97 0.06 0.00 0.02 0.00 0.00 34.50 32.54 1hiv s PRO 44 CO 0.00 -1.16 0.55 0.21 -0.33 0.00 0.00 177.00 176.27 1hiv s LYS 45 N -4.06 1.09 -0.17 5.54 2.20 -0.54 -4.85 119.74 118.95 1hiv s LYS 45 Ca 0.67 -0.25 0.01 0.00 -0.36 0.00 0.00 55.97 56.03 1hiv s LYS 45 Cb -0.20 0.50 0.01 0.00 -1.51 0.00 0.00 37.83 36.63 1hiv s LYS 45 CO 0.40 -0.41 -0.18 -1.64 -0.36 0.00 0.00 175.35 173.16 1hiv s MET 46 N -2.65 3.08 0.08 4.03 -1.94 -1.26 0.43 119.30 121.06 1hiv s MET 46 Ca -0.04 -0.80 0.06 0.00 -1.71 0.00 0.00 55.69 53.19 1hiv s MET 46 Cb -0.00 -2.59 -0.04 0.00 2.01 0.00 0.00 34.83 34.20 1hiv s MET 46 CO -0.03 -0.12 -0.06 0.96 -0.01 0.00 0.00 175.02 175.75 1hiv s ILE 47 N 1.11 3.65 0.30 2.53 -5.25 -0.72 -4.91 121.20 117.90 1hiv s ILE 47 Ca 0.00 -1.08 0.10 0.00 -0.99 0.00 0.00 60.65 58.68 1hiv s ILE 47 Cb -0.14 -2.70 -0.06 0.00 2.95 0.00 0.00 42.46 42.52 1hiv s ILE 47 CO -0.07 0.16 -0.13 -0.83 -1.79 0.00 0.00 174.94 172.28 1hiv s GLY 48 N -2.11 1.94 0.00 6.27 0.00 -1.26 -0.57 107.32 111.59 1hiv s GLY 48 Ca 0.22 -1.94 0.00 0.00 0.00 0.00 0.00 44.72 43.00 1hiv s GLY 48 CO 0.14 -1.95 0.00 0.61 0.00 0.00 0.00 173.10 171.90 1hiv n GLY 49 N -0.65 -0.58 3.71 0.20 0.00 -0.79 -4.99 105.19 102.10 1hiv n GLY 49 Ca -0.05 -0.66 -0.42 0.00 0.00 0.00 0.00 46.02 44.88 1hiv n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1hiv n ILE 50 N 2.07 0.05 0.00 -0.61 5.41 -1.26 -2.02 119.36 123.01 1hiv n ILE 50 Ca 0.00 -0.01 0.00 0.00 1.00 0.00 0.00 62.75 63.74 1hiv n ILE 50 Cb 0.00 -1.98 0.00 0.00 -0.71 0.00 0.00 39.64 36.95 1hiv n ILE 50 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1hiv n GLY 51 N 3.98 3.41 0.00 7.39 0.00 -1.26 -4.93 105.19 113.78 1hiv n GLY 51 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 1hiv n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1hiv n GLY 52 N -1.99 0.30 3.52 -0.02 0.00 -0.86 -5.10 105.19 101.04 1hiv n GLY 52 Ca 0.00 -2.08 -0.26 0.00 0.00 0.00 0.00 46.02 43.68 1hiv n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1hiv s PHE 53 N -0.04 2.47 0.17 1.61 0.40 -1.26 -1.88 117.98 119.45 1hiv s PHE 53 Ca 0.00 -0.29 0.04 0.00 -0.60 0.00 0.00 56.93 56.08 1hiv s PHE 53 Cb 0.00 -1.16 -0.05 0.00 0.51 0.00 0.00 43.02 42.32 1hiv s PHE 53 CO 0.00 0.57 -0.07 0.96 0.70 0.00 0.00 175.22 177.39 1hiv s ILE 54 N -1.97 1.11 -0.06 0.64 -4.36 0.26 -4.94 121.20 111.88 1hiv s ILE 54 Ca 0.26 -2.05 -0.15 0.00 -0.26 0.00 0.00 60.65 58.45 1hiv s ILE 54 Cb -0.07 -2.01 -0.05 0.00 1.25 0.00 0.00 42.46 41.57 1hiv s ILE 54 CO 0.14 -0.60 0.38 -0.75 0.24 0.00 0.00 174.94 174.35 1hiv s LYS 55 N -3.79 4.03 0.24 0.37 2.20 -1.26 -1.76 119.74 119.76 1hiv s LYS 55 Ca 0.21 0.33 0.01 0.00 -0.36 0.00 0.00 55.97 56.15 1hiv s LYS 55 Cb 0.04 -3.30 -0.04 0.00 -1.51 0.00 0.00 37.83 33.02 1hiv s LYS 55 CO 0.03 0.51 0.14 0.14 -0.36 0.00 0.00 175.35 175.82 1hiv s VAL 56 N -0.47 0.15 -0.11 4.02 -7.23 0.17 -4.65 120.40 112.28 1hiv s VAL 56 Ca 0.22 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.40 1hiv s VAL 56 Cb -0.15 -2.53 -0.02 0.00 0.56 0.00 0.00 36.38 34.24 1hiv s VAL 56 CO 0.10 0.00 -0.13 -0.13 -0.31 0.00 0.00 175.10 174.63 1hiv s ARG 57 N -4.03 3.14 -0.26 4.82 0.52 -0.45 -1.46 118.95 121.22 1hiv s ARG 57 Ca 0.39 -0.68 -0.10 0.00 -0.52 0.00 0.00 55.73 54.81 1hiv s ARG 57 Cb 0.06 -2.56 -0.04 0.00 0.52 0.00 0.00 34.95 32.93 1hiv s ARG 57 CO 0.14 0.33 0.15 -1.14 0.02 0.00 0.00 175.30 174.81 1hiv s GLN 58 N 0.03 3.88 0.00 3.54 0.74 0.28 -0.21 119.66 127.93 1hiv s GLN 58 Ca -0.04 -0.36 0.06 0.00 0.05 0.00 0.00 55.36 55.07 1hiv s GLN 58 Cb -0.14 -3.53 -0.03 0.00 1.10 0.00 0.00 33.01 30.41 1hiv s GLN 58 CO 0.04 -0.13 -0.17 0.71 -0.55 0.00 0.00 175.29 175.19 1hiv s TYR 59 N 1.56 2.60 0.13 1.67 1.51 -0.11 -1.76 117.35 122.95 1hiv s TYR 59 Ca 0.07 -0.23 0.06 0.00 -1.01 0.00 0.00 57.07 55.96 1hiv s TYR 59 Cb -0.15 -1.53 -0.04 0.00 -0.11 0.00 0.00 41.96 40.13 1hiv s TYR 59 CO 0.08 0.21 -0.03 -0.51 -1.11 0.00 0.00 175.55 174.19 1hiv s ASP 60 N -1.13 4.76 -1.12 2.29 1.01 -1.26 -1.11 116.67 120.10 1hiv s ASP 60 Ca 0.13 -0.32 -0.01 0.00 0.71 0.00 0.00 52.55 53.06 1hiv s ASP 60 Cb -0.11 -1.03 0.00 0.00 1.01 0.00 0.00 42.92 42.80 1hiv s ASP 60 CO 0.03 0.14 0.94 0.00 0.21 0.00 0.00 175.17 176.50 1hiv n GLN 61 N 0.31 -6.28 -3.82 8.23 1.13 -0.64 -4.91 117.38 111.40 1hiv n GLN 61 Ca -0.11 0.77 -0.36 0.00 -1.94 0.00 0.00 57.00 55.37 1hiv n GLN 61 Cb 0.53 -5.59 -0.07 0.00 0.11 0.00 0.00 30.24 25.22 1hiv n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1hiv s ILE 62 N -3.32 5.41 -0.23 5.09 -1.09 0.38 -4.66 121.20 122.78 1hiv s ILE 62 Ca 0.09 0.18 -0.19 0.00 -2.23 0.00 0.00 60.65 58.50 1hiv s ILE 62 Cb -0.04 -3.41 -0.03 0.00 -1.58 0.00 0.00 42.46 37.40 1hiv s ILE 62 CO 0.67 0.53 0.56 -0.22 -1.23 0.00 0.00 174.94 175.24 1hiv s LEU 63 N -0.30 4.10 0.10 2.97 2.96 -1.26 -0.24 118.68 127.00 1hiv s LEU 63 Ca 0.11 0.65 0.05 0.00 -0.22 0.00 0.00 54.13 54.72 1hiv s LEU 63 Cb -0.12 -2.75 -0.03 0.00 0.50 0.00 0.00 46.19 43.79 1hiv s LEU 63 CO 0.01 -0.27 -0.13 -0.63 -1.32 0.00 0.00 176.35 174.01 1hiv s ILE 64 N 2.09 1.12 -0.21 6.68 1.01 0.11 -4.57 121.20 127.43 1hiv s ILE 64 Ca 0.24 -1.55 0.01 0.00 0.00 0.00 0.00 60.65 59.35 1hiv s ILE 64 Cb -0.16 -1.31 0.03 0.00 0.01 0.00 0.00 42.46 41.03 1hiv s ILE 64 CO 0.09 -0.41 -0.16 -0.70 0.00 0.00 0.00 174.94 173.77 1hiv s GLU 65 N -2.41 2.82 -0.51 2.79 2.12 -0.75 -1.41 118.70 121.36 1hiv s GLU 65 Ca 0.04 -0.95 0.02 0.00 0.36 0.00 0.00 54.97 54.44 1hiv s GLU 65 Cb -0.06 -2.71 0.54 0.00 0.26 0.00 0.00 34.13 32.16 1hiv s GLU 65 CO 0.02 -0.31 1.85 -0.89 -0.54 0.00 0.00 175.26 175.39 1hiv n ILE 66 N 4.59 3.26 0.00 -3.70 5.41 -1.26 -1.30 119.36 126.35 1hiv n ILE 66 Ca -0.19 -2.67 0.00 0.00 1.00 0.00 0.00 62.75 60.90 1hiv n ILE 66 Cb 0.48 -0.81 0.00 0.00 -0.71 0.00 0.00 39.64 38.60 1hiv n ILE 66 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1hiv n GLY 68 N -1.01 0.00 3.01 7.39 0.00 -1.26 -4.74 105.19 108.58 1hiv n GLY 68 Ca 0.57 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 46.29 1hiv n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1hiv s HIS 69 N 0.00 2.04 0.26 1.61 4.02 -1.26 -5.12 115.29 116.84 1hiv s HIS 69 Ca 0.00 -1.11 -0.30 0.00 1.02 0.00 0.00 55.06 54.67 1hiv s HIS 69 Cb 0.00 -1.52 -0.09 0.00 -1.02 0.00 0.00 32.58 29.95 1hiv s HIS 69 CO 0.00 -0.62 1.01 0.15 1.02 0.00 0.00 174.74 176.30 1hiv s LYS 70 N 1.44 4.75 -0.13 1.40 1.02 -1.26 -4.26 119.74 122.71 1hiv s LYS 70 Ca 0.03 1.62 -0.10 0.00 0.02 0.00 0.00 55.97 57.54 1hiv s LYS 70 Cb -0.13 -3.22 0.04 0.00 -0.52 0.00 0.00 37.83 33.99 1hiv s LYS 70 CO -0.09 0.38 0.33 0.00 -0.92 0.00 0.00 175.35 175.05 1hiv s ALA 71 N -1.19 -0.81 -0.02 5.17 0.00 -0.50 -4.70 121.76 119.71 1hiv s ALA 71 Ca 0.43 1.02 0.02 0.00 0.00 0.00 0.00 51.96 53.43 1hiv s ALA 71 Cb -0.28 -0.61 0.01 0.00 0.00 0.00 0.00 23.12 22.24 1hiv s ALA 71 CO 0.36 -0.18 -0.05 -1.50 0.00 0.00 0.00 175.76 174.39 1hiv s ILE 72 N 0.49 0.49 -1.62 0.00 2.07 -1.26 0.08 121.20 121.47 1hiv s ILE 72 Ca -0.03 -0.21 0.00 0.00 -1.41 0.00 0.00 60.65 59.01 1hiv s ILE 72 Cb -0.04 -0.46 0.00 0.00 0.13 0.00 0.00 42.46 42.09 1hiv s ILE 72 CO -0.03 0.17 0.00 0.61 -1.91 0.00 0.00 174.94 173.78 1hiv n GLY 73 N 3.32 -1.34 3.70 1.50 0.00 0.66 -4.85 105.19 108.19 1hiv n GLY 73 Ca -0.18 -0.96 -0.42 0.00 0.00 0.00 0.00 46.02 44.46 1hiv n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1hiv s THR 74 N -2.87 4.84 -0.02 2.61 2.01 -1.26 0.14 115.64 121.09 1hiv s THR 74 Ca 0.00 1.98 0.06 0.00 0.31 0.00 0.00 61.69 64.04 1hiv s THR 74 Cb 0.00 -4.28 -0.01 0.00 0.01 0.00 0.00 72.50 68.21 1hiv s THR 74 CO 0.00 0.08 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.13 1hiv s VAL 75 N 1.60 1.50 -0.17 3.82 1.01 -0.27 -4.40 120.40 123.49 1hiv s VAL 75 Ca 0.48 -0.81 -0.06 0.00 0.00 0.00 0.00 61.98 61.59 1hiv s VAL 75 Cb -0.19 -1.25 -0.03 0.00 0.00 0.00 0.00 36.38 34.91 1hiv s VAL 75 CO 0.21 0.42 0.02 -0.76 0.00 0.00 0.00 175.10 175.00 1hiv s LEU 76 N -0.43 3.56 -0.24 3.92 1.43 -0.51 -0.93 118.68 125.48 1hiv s LEU 76 Ca 0.07 -0.02 -0.07 0.00 -1.03 0.00 0.00 54.13 53.08 1hiv s LEU 76 Cb -0.08 -1.89 -0.03 0.00 0.03 0.00 0.00 46.19 44.23 1hiv s LEU 76 CO -0.01 0.16 0.05 -0.69 0.23 0.00 0.00 176.35 176.09 1hiv s VAL 77 N 0.42 4.16 0.36 -1.59 1.01 0.71 -0.37 120.40 125.09 1hiv s VAL 77 Ca 0.00 -0.23 -0.13 0.00 0.00 0.00 0.00 61.98 61.62 1hiv s VAL 77 Cb -0.13 -2.93 0.05 0.00 0.00 0.00 0.00 36.38 33.37 1hiv s VAL 77 CO 0.01 0.36 0.71 0.61 0.00 0.00 0.00 175.10 176.80 1hiv n GLY 78 N 4.83 1.11 1.68 4.51 0.00 -0.95 -1.34 105.19 115.04 1hiv n GLY 78 Ca -0.17 -1.25 -0.03 0.00 0.00 0.00 0.00 46.02 44.58 1hiv n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1hiv n PRO 79 N -0.49 1.13 -2.49 1.61 -0.04 -1.26 -1.79 135.00 131.68 1hiv n PRO 79 Ca -0.08 -0.24 -0.35 0.00 -0.04 0.00 0.00 63.50 62.80 1hiv n PRO 79 Cb 0.54 -1.29 -0.03 0.00 -0.04 0.00 0.00 33.50 32.68 1hiv n PRO 79 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1hiv s THR 80 N 0.47 3.64 0.04 0.52 -4.23 -1.26 -4.93 115.64 109.90 1hiv s THR 80 Ca 0.16 1.09 0.17 0.00 -1.18 0.00 0.00 61.69 61.93 1hiv s THR 80 Cb 0.08 -3.48 0.10 0.00 1.34 0.00 0.00 72.50 70.54 1hiv s THR 80 CO 0.00 -0.16 1.61 1.55 -0.54 0.00 0.00 174.62 177.09 1hiv h PRO 81 N 1.76 0.00 -4.37 3.99 0.13 -1.98 -3.42 132.00 128.11 1hiv h PRO 81 Ca -0.49 0.00 -0.19 0.00 -0.87 0.00 0.00 66.00 64.45 1hiv h PRO 81 Cb 1.23 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.19 1hiv h PRO 81 CO 0.60 0.44 -0.70 0.54 -0.23 0.00 0.00 178.00 178.65 1hiv s VAL 82 N -3.33 0.39 0.14 1.56 0.11 -1.26 -5.02 120.40 113.00 1hiv s VAL 82 Ca 0.02 -1.56 -0.30 0.00 -2.93 0.00 0.00 61.98 57.21 1hiv s VAL 82 Cb 0.10 -1.18 -0.07 0.00 -1.53 0.00 0.00 36.38 33.69 1hiv s VAL 82 CO 0.71 -0.77 1.12 0.20 -3.33 0.00 0.00 175.10 173.03 1hiv s ASN 83 N -2.46 7.22 -0.16 3.54 0.01 -1.26 -4.54 114.94 117.29 1hiv s ASN 83 Ca 0.01 2.06 0.01 0.00 -0.71 0.00 0.00 52.86 54.23 1hiv s ASN 83 Cb 0.01 -2.60 0.02 0.00 0.41 0.00 0.00 41.25 39.09 1hiv s ASN 83 CO -0.05 -0.28 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.43 1hiv s ILE 84 N 0.11 2.00 -0.25 0.60 1.01 0.13 -0.61 121.20 124.19 1hiv s ILE 84 Ca 0.52 -0.91 -0.15 0.00 0.00 0.00 0.00 60.65 60.10 1hiv s ILE 84 Cb -0.29 -1.80 -0.04 0.00 0.01 0.00 0.00 42.46 40.34 1hiv s ILE 84 CO 0.33 0.53 0.37 -0.63 0.00 0.00 0.00 174.94 175.55 1hiv s ILE 85 N 1.16 5.19 0.17 2.92 -1.09 0.74 0.52 121.20 130.81 1hiv s ILE 85 Ca 0.01 0.59 0.03 0.00 -2.23 0.00 0.00 60.65 59.05 1hiv s ILE 85 Cb -0.14 -3.70 0.03 0.00 -1.58 0.00 0.00 42.46 37.07 1hiv s ILE 85 CO -0.09 0.19 0.22 0.61 -1.23 0.00 0.00 174.94 174.63 1hiv n GLY 86 N 4.46 2.17 0.37 6.18 0.00 -1.23 -1.06 105.19 116.08 1hiv n GLY 86 Ca -0.09 -2.17 0.14 0.00 0.00 0.00 0.00 46.02 43.90 1hiv n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1hiv h ARG 87 N 0.00 0.51 -0.44 1.61 3.08 -1.03 -1.13 114.38 116.99 1hiv h ARG 87 Ca -0.09 -0.03 0.06 0.00 0.07 0.00 0.00 59.98 60.00 1hiv h ARG 87 Cb 0.38 -0.12 -0.02 0.00 0.08 0.00 0.00 29.97 30.29 1hiv h ARG 87 CO 0.13 0.34 0.30 -2.95 -1.07 0.00 0.00 179.97 176.71 1hiv h ASN 88 N 0.53 0.29 0.00 7.04 -1.07 -1.82 -1.97 115.58 118.58 1hiv h ASN 88 Ca 0.39 0.00 -0.24 0.00 0.07 0.00 0.00 56.30 56.52 1hiv h ASN 88 Cb 0.76 -0.06 -0.05 0.00 -2.07 0.00 0.00 38.32 36.90 1hiv h ASN 88 CO -0.14 0.19 -1.91 0.18 0.07 0.00 0.00 177.43 175.81 1hiv n LEU 89 N -4.47 0.31 -0.31 6.14 4.77 -0.59 -4.39 117.00 118.45 1hiv n LEU 89 Ca 0.06 -0.01 -0.04 0.00 -0.03 0.00 0.00 56.01 55.99 1hiv n LEU 89 Cb 0.27 0.23 0.08 0.00 -2.33 0.00 0.00 43.42 41.67 1hiv n LEU 89 CO 0.35 0.37 1.19 -0.07 -1.33 0.00 0.00 177.39 177.90 1hiv h LEU 90 N 0.00 1.00 -0.78 2.23 3.38 -1.07 -2.64 115.31 117.43 1hiv h LEU 90 Ca -0.36 -0.06 -0.03 0.00 0.09 0.00 0.00 57.88 57.52 1hiv h LEU 90 Cb 1.79 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 42.25 1hiv h LEU 90 CO 0.01 0.76 0.39 0.71 0.09 0.00 0.00 178.44 180.41 1hiv h THR 91 N 1.15 1.24 0.00 0.22 1.35 -1.58 -2.37 112.91 112.91 1hiv h THR 91 Ca 0.30 -0.66 0.00 0.00 -0.55 0.00 0.00 66.41 65.50 1hiv h THR 91 Cb -0.06 0.24 0.00 0.00 -1.73 0.00 0.00 68.15 66.61 1hiv h THR 91 CO -0.06 0.29 0.00 1.56 -0.25 0.00 0.00 175.52 177.06 1hiv h GLN 92 N 1.10 0.00 -0.14 4.72 4.20 -1.67 -1.96 115.11 121.35 1hiv h GLN 92 Ca 0.27 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.98 1hiv h GLN 92 Cb 0.10 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.88 1hiv h GLN 92 CO -0.04 0.00 0.00 0.44 -0.67 0.00 0.00 178.83 178.56 1hiv n ILE 93 N -2.46 0.29 -0.53 2.54 -5.35 -1.11 -4.88 119.36 107.87 1hiv n ILE 93 Ca -0.02 -0.65 0.00 0.00 -0.27 0.00 0.00 62.75 61.82 1hiv n ILE 93 Cb 0.06 1.06 0.00 0.00 -1.74 0.00 0.00 39.64 39.02 1hiv n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1hiv n GLY 94 N 0.79 0.72 3.72 3.28 0.00 -0.74 -5.02 105.19 107.95 1hiv n GLY 94 Ca 0.10 -0.13 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 1hiv n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1hiv s THR 96 N 0.63 0.79 -0.18 0.00 -4.23 -1.26 -4.73 115.64 106.66 1hiv s THR 96 Ca 0.59 -1.98 -0.08 0.00 -1.18 0.00 0.00 61.69 59.04 1hiv s THR 96 Cb -0.34 -1.85 -0.04 0.00 1.34 0.00 0.00 72.50 71.60 1hiv s THR 96 CO 0.33 -0.73 0.08 -0.76 -0.54 0.00 0.00 174.62 173.01 1hiv s LEU 97 N -3.11 3.95 -0.03 4.79 1.43 -1.26 -5.10 118.68 119.34 1hiv s LEU 97 Ca 0.16 0.14 0.04 0.00 -1.03 0.00 0.00 54.13 53.45 1hiv s LEU 97 Cb 0.05 -2.00 -0.01 0.00 0.03 0.00 0.00 46.19 44.26 1hiv s LEU 97 CO -0.01 0.19 -0.16 0.20 0.23 0.00 0.00 176.35 176.80 1hiv s ASN 98 N 0.26 1.98 0.00 2.29 -0.87 -1.26 -5.30 114.94 112.04 1hiv s ASN 98 Ca 0.05 -0.32 0.00 0.00 -1.57 0.00 0.00 52.86 51.03 1hiv s ASN 98 Cb -0.12 -0.45 0.00 0.00 -0.02 0.00 0.00 41.25 40.66 1hiv s ASN 98 CO -0.00 0.16 0.00 2.22 -2.57 0.00 0.00 177.10 176.90