#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r3l s ALA 23 N 0.00 3.29 0.08 -0.43 0.00 -1.26 -4.94 121.76 118.50 1r3l s ALA 23 Ca 0.00 -0.11 -0.21 0.00 0.00 0.00 0.00 51.96 51.64 1r3l s ALA 23 Cb 0.00 -2.79 -0.07 0.00 0.00 0.00 0.00 23.12 20.25 1r3l s ALA 23 CO 0.00 -0.04 1.35 1.25 0.00 0.00 0.00 175.76 178.32 1r3l h LEU 24 N 1.23 -1.16 -1.50 0.00 5.85 -2.04 -1.40 115.31 116.28 1r3l h LEU 24 Ca -0.47 0.15 0.30 0.00 0.84 0.00 0.00 57.88 58.70 1r3l h LEU 24 Cb 1.19 0.47 -0.09 0.00 0.37 0.00 0.00 40.66 42.60 1r3l h LEU 24 CO 0.63 -0.27 0.72 1.12 -0.34 0.00 0.00 178.44 180.31 1r3l h HIS 25 N -0.28 0.50 0.00 1.25 2.07 -1.96 0.97 115.15 117.71 1r3l h HIS 25 Ca 0.04 0.02 -0.12 0.00 -2.85 0.00 0.00 60.37 57.46 1r3l h HIS 25 Cb 0.39 -0.14 -0.02 0.00 2.57 0.00 0.00 27.41 30.21 1r3l h HIS 25 CO -0.65 0.02 -0.58 -1.49 -3.07 0.00 0.00 177.93 172.16 1r3l h TRP 26 N 0.28 0.00 -0.01 6.12 -0.00 -1.68 -2.05 115.95 118.61 1r3l h TRP 26 Ca 0.61 0.00 -0.13 0.00 -0.00 0.00 0.00 58.89 59.37 1r3l h TRP 26 Cb 1.76 0.00 0.01 0.00 -0.00 0.00 0.00 29.16 30.93 1r3l h TRP 26 CO -0.00 0.58 -0.51 0.00 -0.00 0.00 0.00 178.44 178.51 1r3l h ARG 27 N 0.00 0.37 -0.49 0.49 3.08 0.18 -3.00 114.38 115.00 1r3l h ARG 27 Ca -0.01 -0.38 -0.02 0.00 0.07 0.00 0.00 59.98 59.65 1r3l h ARG 27 Cb 1.16 0.10 -0.02 0.00 0.08 0.00 0.00 29.97 31.29 1r3l h ARG 27 CO 0.08 1.05 0.22 0.00 -1.07 0.00 0.00 179.97 180.24 1r3l h ALA 28 N 0.32 1.46 0.61 0.04 0.00 -0.62 -0.16 119.26 120.92 1r3l h ALA 28 Ca -0.06 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 1r3l h ALA 28 Cb 1.22 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.81 1r3l h ALA 28 CO 0.10 0.42 -0.36 0.00 0.00 0.00 0.00 179.25 179.42 1r3l h ALA 29 N 1.55 -1.19 -0.75 0.00 0.00 -1.36 0.19 119.26 117.69 1r3l h ALA 29 Ca 0.17 -0.19 0.11 0.00 0.00 0.00 0.00 54.91 55.00 1r3l h ALA 29 Cb 0.11 0.45 -0.08 0.00 0.00 0.00 0.00 17.79 18.27 1r3l h ALA 29 CO -0.02 -1.15 0.37 0.78 0.00 0.00 0.00 179.25 179.23 1r3l h GLY 30 N -0.90 1.16 0.34 0.00 0.00 -1.41 0.27 103.07 102.53 1r3l h GLY 30 Ca -0.08 -0.22 0.04 0.00 0.00 0.00 0.00 47.33 47.06 1r3l h GLY 30 CO 0.10 0.02 -0.26 0.00 0.00 0.00 0.00 176.54 176.40 1r3l h ALA 31 N 1.48 -0.31 -0.47 3.60 0.00 -0.77 0.10 119.26 122.89 1r3l h ALA 31 Ca 0.39 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.35 1r3l h ALA 31 Cb 0.47 0.48 -0.03 0.00 0.00 0.00 0.00 17.79 18.71 1r3l h ALA 31 CO -0.31 -0.74 0.31 0.00 0.00 0.00 0.00 179.25 178.51 1r3l h ALA 32 N 0.50 1.83 -0.42 0.00 0.00 0.38 0.15 119.26 121.69 1r3l h ALA 32 Ca 0.08 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.84 1r3l h ALA 32 Cb 0.48 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1r3l h ALA 32 CO -0.27 0.11 -0.24 1.15 0.00 0.00 0.00 179.25 180.00 1r3l h THR 33 N 0.49 1.27 -0.01 0.00 2.02 0.69 0.24 112.91 117.61 1r3l h THR 33 Ca 0.19 -1.38 -0.01 0.00 0.77 0.00 0.00 66.41 65.99 1r3l h THR 33 Cb 0.16 1.20 -0.00 0.00 -1.74 0.00 0.00 68.15 67.77 1r3l h THR 33 CO -0.05 0.47 -0.02 0.58 0.37 0.00 0.00 175.52 176.87 1r3l h VAL 34 N 0.75 1.41 -0.96 3.16 2.07 0.39 -1.89 116.25 121.18 1r3l h VAL 34 Ca 0.10 -1.24 0.02 0.00 0.82 0.00 0.00 66.70 66.39 1r3l h VAL 34 Cb 0.78 2.22 -0.05 0.00 -1.52 0.00 0.00 31.29 32.72 1r3l h VAL 34 CO 0.06 0.33 0.63 0.25 0.02 0.00 0.00 177.57 178.86 1r3l h LEU 35 N -0.47 1.09 -0.55 2.57 5.85 -0.72 -0.54 115.31 122.54 1r3l h LEU 35 Ca 0.00 -0.02 -0.03 0.00 0.84 0.00 0.00 57.88 58.66 1r3l h LEU 35 Cb 0.54 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.28 1r3l h LEU 35 CO 0.00 0.78 0.21 0.25 -0.34 0.00 0.00 178.44 179.34 1r3l h LEU 36 N 1.28 0.77 -1.11 2.25 5.85 -0.51 0.29 115.31 124.13 1r3l h LEU 36 Ca 0.36 -0.18 -0.04 0.00 0.84 0.00 0.00 57.88 58.86 1r3l h LEU 36 Cb -0.12 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.69 1r3l h LEU 36 CO -0.09 0.74 0.19 0.58 -0.34 0.00 0.00 178.44 179.52 1r3l h VAL 37 N 0.75 1.21 -0.12 1.05 2.07 -0.77 0.27 116.25 120.71 1r3l h VAL 37 Ca 0.18 -0.70 -0.03 0.00 0.82 0.00 0.00 66.70 66.97 1r3l h VAL 37 Cb 0.22 0.59 -0.00 0.00 -1.52 0.00 0.00 31.29 30.57 1r3l h VAL 37 CO -0.01 0.27 -0.03 0.40 0.02 0.00 0.00 177.57 178.22 1r3l h ILE 38 N 0.80 1.29 -0.87 4.57 2.04 -0.42 -1.62 117.51 123.29 1r3l h ILE 38 Ca 0.19 -0.96 0.01 0.00 1.00 0.00 0.00 64.86 65.10 1r3l h ILE 38 Cb 0.21 1.67 -0.04 0.00 -0.74 0.00 0.00 36.82 37.92 1r3l h ILE 38 CO -0.01 0.28 0.57 0.58 0.00 0.00 0.00 178.15 179.57 1r3l h VAL 39 N -0.07 1.23 -0.25 1.67 2.07 -0.08 -0.57 116.25 120.26 1r3l h VAL 39 Ca 0.03 -0.41 0.00 0.00 0.82 0.00 0.00 66.70 67.14 1r3l h VAL 39 Cb 0.44 -0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.14 1r3l h VAL 39 CO 0.01 0.22 0.16 -0.07 0.02 0.00 0.00 177.57 177.91 1r3l h LEU 40 N 1.18 0.29 0.75 2.57 3.38 -0.34 0.63 115.31 123.77 1r3l h LEU 40 Ca 0.32 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 58.23 1r3l h LEU 40 Cb -0.13 -0.07 0.01 0.00 0.09 0.00 0.00 40.66 40.55 1r3l h LEU 40 CO -0.07 0.22 -0.36 -0.07 0.09 0.00 0.00 178.44 178.26 1r3l h LEU 41 N 0.32 -0.85 -1.18 1.67 3.38 -0.95 -0.65 115.31 117.06 1r3l h LEU 41 Ca 0.09 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.07 1r3l h LEU 41 Cb -0.02 0.22 -0.04 0.00 0.09 0.00 0.00 40.66 40.91 1r3l h LEU 41 CO -0.02 -0.52 0.53 0.00 0.09 0.00 0.00 178.44 178.52 1r3l h ALA 42 N -1.03 1.40 -0.77 1.53 0.00 -1.12 -1.82 119.26 117.45 1r3l h ALA 42 Ca -0.10 -0.07 0.05 0.00 0.00 0.00 0.00 54.91 54.79 1r3l h ALA 42 Cb 0.79 -0.33 -0.05 0.00 0.00 0.00 0.00 17.79 18.20 1r3l h ALA 42 CO 0.17 0.55 0.47 0.78 0.00 0.00 0.00 179.25 181.22 1r3l h GLY 43 N 1.11 1.13 1.07 0.00 0.00 0.38 0.28 103.07 107.05 1r3l h GLY 43 Ca 0.30 -0.35 -0.10 0.00 0.00 0.00 0.00 47.33 47.18 1r3l h GLY 43 CO -0.06 0.26 -0.01 1.76 0.00 0.00 0.00 176.54 178.49 1r3l h SER 44 N 0.89 1.03 -0.13 0.19 0.02 -0.39 -1.51 113.55 113.64 1r3l h SER 44 Ca 0.32 -0.31 -0.02 0.00 -0.84 0.00 0.00 61.79 60.95 1r3l h SER 44 Cb 0.10 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 1r3l h SER 44 CO -0.14 1.09 0.02 0.22 -1.14 0.00 0.00 176.83 176.87 1r3l h TYR 45 N 0.94 0.23 -0.22 3.45 3.20 -0.56 -3.02 116.97 120.99 1r3l h TYR 45 Ca 0.17 -0.03 -0.10 0.00 3.14 0.00 0.00 58.73 61.90 1r3l h TYR 45 Cb 0.57 -0.06 -0.01 0.00 1.54 0.00 0.00 36.73 38.76 1r3l h TYR 45 CO 0.04 0.41 -0.29 -0.07 -1.64 0.00 0.00 178.16 176.61 1r3l h LEU 46 N -0.01 0.45 -0.37 2.82 3.38 -0.42 -2.74 115.31 118.42 1r3l h LEU 46 Ca 0.04 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 57.85 1r3l h LEU 46 Cb 0.31 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.91 1r3l h LEU 46 CO 0.00 0.73 0.23 0.00 0.09 0.00 0.00 178.44 179.49 1r3l h ALA 47 N 1.30 0.48 -0.51 1.53 0.00 -1.27 0.86 119.26 121.65 1r3l h ALA 47 Ca 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1r3l h ALA 47 Cb 0.71 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 1r3l h ALA 47 CO 0.05 -0.03 0.27 0.28 0.00 0.00 0.00 179.25 179.83 1r3l h VAL 48 N 0.49 1.18 -0.79 0.00 2.07 -1.45 0.25 116.25 118.00 1r3l h VAL 48 Ca 0.13 -0.46 -0.02 0.00 0.82 0.00 0.00 66.70 67.17 1r3l h VAL 48 Cb -0.00 0.56 -0.04 0.00 -1.52 0.00 0.00 31.29 30.29 1r3l h VAL 48 CO -0.03 0.19 0.41 0.25 0.02 0.00 0.00 177.57 178.42 1r3l h LEU 49 N 0.67 1.00 -0.09 2.57 5.85 -1.16 -1.34 115.31 122.81 1r3l h LEU 49 Ca 0.18 -0.09 -0.23 0.00 0.84 0.00 0.00 57.88 58.58 1r3l h LEU 49 Cb 0.06 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 40.83 1r3l h LEU 49 CO -0.03 0.82 -1.02 0.00 -0.34 0.00 0.00 178.44 177.87 1r3l h ALA 50 N 1.34 0.34 0.08 1.25 0.00 -0.39 -3.36 119.26 118.52 1r3l h ALA 50 Ca 0.28 -0.81 -0.28 0.00 0.00 0.00 0.00 54.91 54.10 1r3l h ALA 50 Cb 0.06 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1r3l h ALA 50 CO -0.04 1.00 -1.36 0.93 0.00 0.00 0.00 179.25 179.77 1r3l h GLU 51 N 0.08 0.17 -6.78 0.00 4.39 -0.31 -3.44 114.58 108.70 1r3l h GLU 51 Ca -0.07 -0.29 -0.53 0.00 0.34 0.00 0.00 59.36 58.81 1r3l h GLU 51 Cb 1.71 0.11 0.06 0.00 -0.10 0.00 0.00 28.75 30.54 1r3l h GLU 51 CO 0.16 1.05 0.77 1.03 -1.16 0.00 0.00 179.01 180.85 1r3l s ARG 52 N -2.64 4.25 0.00 2.33 0.52 -0.52 -1.59 118.95 121.29 1r3l s ARG 52 Ca -0.05 2.35 0.00 0.00 -0.52 0.00 0.00 55.73 57.51 1r3l s ARG 52 Cb 0.08 -3.09 0.00 0.00 0.52 0.00 0.00 34.95 32.46 1r3l s ARG 52 CO 0.85 -0.44 0.00 0.41 0.02 0.00 0.00 175.30 176.14 1r3l n GLY 53 N 1.98 2.22 3.48 -3.53 0.00 -1.26 -4.97 105.19 103.11 1r3l n GLY 53 Ca 0.06 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.65 1r3l n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3l s ALA 54 N -2.18 3.41 0.19 4.61 0.00 -0.62 -5.04 121.76 122.13 1r3l s ALA 54 Ca 0.00 -1.49 -0.33 0.00 0.00 0.00 0.00 51.96 50.14 1r3l s ALA 54 Cb 0.00 -3.13 -0.14 0.00 0.00 0.00 0.00 23.12 19.85 1r3l s ALA 54 CO 0.00 -1.67 1.37 -2.30 0.00 0.00 0.00 175.76 173.16 1r3l n PRO 55 N 5.77 1.74 0.00 0.00 -0.02 -1.26 -1.52 135.00 139.70 1r3l n PRO 55 Ca -0.06 0.62 0.00 0.00 -2.02 0.00 0.00 63.50 62.04 1r3l n PRO 55 Cb 0.47 -2.26 0.00 0.00 -0.02 0.00 0.00 33.50 31.69 1r3l n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1r3l n GLY 56 N 2.40 1.67 3.77 -1.23 0.00 -1.26 -5.04 105.19 105.50 1r3l n GLY 56 Ca 0.14 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.77 1r3l n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3l s ALA 57 N -2.55 3.32 -0.12 4.61 0.00 -0.58 -4.95 121.76 121.49 1r3l s ALA 57 Ca 0.00 1.18 0.07 0.00 0.00 0.00 0.00 51.96 53.21 1r3l s ALA 57 Cb 0.00 -3.46 -0.10 0.00 0.00 0.00 0.00 23.12 19.56 1r3l s ALA 57 CO 0.00 -0.69 0.20 1.04 0.00 0.00 0.00 175.76 176.32 1r3l n GLN 58 N 0.37 1.79 -1.70 0.00 6.02 -1.26 -4.73 117.38 117.88 1r3l n GLN 58 Ca 0.02 -0.04 -0.35 0.00 -0.01 0.00 0.00 57.00 56.62 1r3l n GLN 58 Cb 0.44 -1.05 -0.03 0.00 1.02 0.00 0.00 30.24 30.61 1r3l n GLN 58 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1r3l n LEU 59 N -1.54 7.60 -0.31 1.08 7.94 -1.26 -4.55 117.00 125.95 1r3l n LEU 59 Ca -0.00 -4.50 0.03 0.00 -1.11 0.00 0.00 56.01 50.43 1r3l n LEU 59 Cb 0.16 -1.37 0.07 0.00 0.53 0.00 0.00 43.42 42.81 1r3l n LEU 59 CO 0.15 1.96 0.54 2.30 -1.11 0.00 0.00 177.39 181.23 1r3l n ILE 60 N 1.87 0.91 -4.21 1.96 -5.35 -1.26 -3.93 119.36 109.35 1r3l n ILE 60 Ca 0.60 -0.95 -0.17 0.00 -0.27 0.00 0.00 62.75 61.96 1r3l n ILE 60 Cb 0.36 0.56 -0.12 0.00 -1.74 0.00 0.00 39.64 38.69 1r3l n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1r3l s THR 61 N -0.95 0.90 0.16 7.28 -4.23 -1.26 -4.95 115.64 112.59 1r3l s THR 61 Ca 0.11 -1.04 -0.13 0.00 -1.18 0.00 0.00 61.69 59.45 1r3l s THR 61 Cb 0.06 -0.87 0.05 0.00 1.34 0.00 0.00 72.50 73.08 1r3l s THR 61 CO 0.08 -0.15 1.71 1.88 -0.54 0.00 0.00 174.62 177.59 1r3l h TYR 62 N 4.73 0.82 -0.02 3.99 -1.99 -1.94 -2.51 116.97 120.04 1r3l h TYR 62 Ca -0.37 -0.07 0.02 0.00 2.00 0.00 0.00 58.73 60.31 1r3l h TYR 62 Cb 1.19 -0.24 -0.03 0.00 2.00 0.00 0.00 36.73 39.65 1r3l h TYR 62 CO 0.58 0.68 -0.11 -1.35 -0.00 0.00 0.00 178.16 177.96 1r3l h PRO 63 N 0.72 -0.17 0.00 4.88 0.11 -1.98 -1.59 132.00 133.96 1r3l h PRO 63 Ca 0.17 0.01 -0.09 0.00 0.11 0.00 0.00 66.00 66.21 1r3l h PRO 63 Cb 0.22 0.04 -0.01 0.00 0.11 0.00 0.00 31.00 31.35 1r3l h PRO 63 CO -0.01 -0.12 -0.43 0.07 -0.21 0.00 0.00 178.00 177.30 1r3l h ARG 64 N -0.18 0.00 -0.55 1.05 0.11 -1.99 -2.71 114.38 110.11 1r3l h ARG 64 Ca 0.05 0.00 -0.06 0.00 0.10 0.00 0.00 59.98 60.07 1r3l h ARG 64 Cb 0.24 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.30 1r3l h ARG 64 CO -0.13 0.43 0.09 0.00 0.10 0.00 0.00 179.97 180.46 1r3l h ALA 65 N 1.57 1.13 -0.26 0.08 0.00 -1.12 0.23 119.26 120.90 1r3l h ALA 65 Ca -0.00 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 54.57 1r3l h ALA 65 Cb 0.87 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 1r3l h ALA 65 CO 0.06 0.57 -0.26 1.25 0.00 0.00 0.00 179.25 180.86 1r3l h LEU 66 N 0.82 0.51 -0.29 0.00 5.85 -0.98 -0.16 115.31 121.05 1r3l h LEU 66 Ca 0.17 -0.18 -0.08 0.00 0.84 0.00 0.00 57.88 58.63 1r3l h LEU 66 Cb 0.36 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.24 1r3l h LEU 66 CO 0.01 0.77 -0.12 -0.25 -0.34 0.00 0.00 178.44 178.50 1r3l h TRP 67 N 0.45 0.69 -0.79 1.25 -0.00 -1.19 -2.57 115.95 113.78 1r3l h TRP 67 Ca 0.06 -0.17 0.07 0.00 -0.00 0.00 0.00 58.89 58.86 1r3l h TRP 67 Cb 0.70 -0.16 -0.06 0.00 -0.00 0.00 0.00 29.16 29.63 1r3l h TRP 67 CO 0.02 0.83 0.47 2.35 -0.00 0.00 0.00 178.44 182.11 1r3l h TRP 68 N 0.36 0.85 -0.29 2.65 7.01 -0.19 -1.77 115.95 124.58 1r3l h TRP 68 Ca 0.07 0.03 -0.06 0.00 2.11 0.00 0.00 58.89 61.03 1r3l h TRP 68 Cb 0.64 -0.27 -0.02 0.00 -2.10 0.00 0.00 29.16 27.41 1r3l h TRP 68 CO 0.06 0.41 -0.09 0.66 -2.79 0.00 0.00 178.44 176.68 1r3l h SER 69 N 0.83 0.45 -0.29 2.65 4.64 -0.86 -1.96 113.55 119.01 1r3l h SER 69 Ca 0.36 -0.10 -0.18 0.00 -0.47 0.00 0.00 61.79 61.39 1r3l h SER 69 Cb 0.23 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 62.20 1r3l h SER 69 CO -0.19 0.59 -0.52 0.58 -0.87 0.00 0.00 176.83 176.41 1r3l h VAL 70 N 0.44 1.28 0.00 0.95 2.07 -0.96 -0.83 116.25 119.21 1r3l h VAL 70 Ca 0.09 -1.71 0.00 0.00 0.82 0.00 0.00 66.70 65.90 1r3l h VAL 70 Cb 0.44 1.64 0.00 0.00 -1.52 0.00 0.00 31.29 31.84 1r3l h VAL 70 CO 0.02 0.56 0.00 -1.84 0.02 0.00 0.00 177.57 176.33 1r3l n GLU 71 N -4.04 0.08 -0.08 1.57 0.28 -0.74 -1.71 120.64 116.00 1r3l n GLU 71 Ca -0.04 0.22 -0.22 0.00 -0.16 0.00 0.00 57.16 56.95 1r3l n GLU 71 Cb 0.62 -1.62 -0.12 0.00 1.43 0.00 0.00 31.44 31.74 1r3l n GLU 71 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 1r3l n THR 72 N -1.77 1.59 0.15 3.84 -1.04 -0.76 -1.01 114.28 115.29 1r3l n THR 72 Ca 0.04 -0.21 0.04 0.00 -2.04 0.00 0.00 64.05 61.88 1r3l n THR 72 Cb 0.26 -1.95 0.44 0.00 -1.82 0.00 0.00 70.33 67.27 1r3l n THR 72 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1r3l h ALA 73 N -0.39 1.62 -0.00 2.41 0.00 -1.07 -2.11 119.26 119.72 1r3l h ALA 73 Ca -0.40 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.35 1r3l h ALA 73 Cb 1.51 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.23 1r3l h ALA 73 CO -0.15 0.28 -0.44 0.25 0.00 0.00 0.00 179.25 179.19 1r3l n THR 74 N -4.32 0.00 -0.93 0.00 -2.24 -0.69 -3.70 114.28 102.39 1r3l n THR 74 Ca -0.01 -0.04 0.00 0.00 -2.27 0.00 0.00 64.05 61.73 1r3l n THR 74 Cb 0.23 0.30 0.00 0.00 -2.10 0.00 0.00 70.33 68.76 1r3l n THR 74 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1r3l n THR 75 N -1.26 0.00 -0.12 4.28 -2.24 -0.79 -4.91 114.28 109.24 1r3l n THR 75 Ca 0.07 0.00 -0.00 0.00 -2.27 0.00 0.00 64.05 61.85 1r3l n THR 75 Cb 0.34 -0.29 0.26 0.00 -2.10 0.00 0.00 70.33 68.54 1r3l n THR 75 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1r3l h VAL 76 N 0.00 1.19 -6.65 2.28 2.07 -1.67 -3.47 116.25 110.00 1r3l h VAL 76 Ca 0.00 -0.56 -0.35 0.00 0.82 0.00 0.00 66.70 66.61 1r3l h VAL 76 Cb 0.22 0.49 -0.07 0.00 -1.52 0.00 0.00 31.29 30.42 1r3l h VAL 76 CO 0.00 0.23 -0.57 0.61 0.02 0.00 0.00 177.57 177.86 1r3l n GLY 77 N -1.14 -0.26 0.60 2.17 0.00 -0.18 -4.78 105.19 101.61 1r3l n GLY 77 Ca 0.05 0.14 0.45 0.00 0.00 0.00 0.00 46.02 46.66 1r3l n GLY 77 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1r3l h TYR 78 N -0.40 0.17 0.00 1.61 0.99 -1.90 -3.44 116.97 113.99 1r3l h TYR 78 Ca -0.39 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.35 1r3l h TYR 78 Cb 0.80 -0.04 0.00 0.00 1.00 0.00 0.00 36.73 38.49 1r3l h TYR 78 CO 0.26 -0.06 0.00 0.41 -0.00 0.00 0.00 178.16 178.76 1r3l n GLY 79 N -1.77 0.84 0.16 3.88 0.00 -1.26 -4.95 105.19 102.10 1r3l n GLY 79 Ca 0.39 -0.05 0.06 0.00 0.00 0.00 0.00 46.02 46.42 1r3l n GLY 79 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1r3l h ASP 80 N 0.00 0.00 -3.78 1.61 2.03 -2.01 -3.45 116.42 110.82 1r3l h ASP 80 Ca 0.00 0.00 -0.18 0.00 -0.73 0.00 0.00 57.03 56.12 1r3l h ASP 80 Cb 0.00 0.00 -0.26 0.00 -0.83 0.00 0.00 39.33 38.24 1r3l h ASP 80 CO 0.00 0.29 -0.51 -0.76 -1.03 0.00 0.00 179.24 177.23 1r3l s LEU 81 N -6.24 1.30 -0.11 0.15 1.43 -1.26 -5.05 118.68 108.89 1r3l s LEU 81 Ca 0.04 0.36 -0.30 0.00 -1.03 0.00 0.00 54.13 53.20 1r3l s LEU 81 Cb 0.07 0.61 0.12 0.00 0.03 0.00 0.00 46.19 47.01 1r3l s LEU 81 CO 0.73 -0.06 0.96 -0.72 0.23 0.00 0.00 176.35 177.48 1r3l s TYR 82 N 0.13 -0.37 0.31 0.29 -0.85 -1.26 -4.96 117.35 110.63 1r3l s TYR 82 Ca -0.00 0.53 -0.28 0.00 -0.52 0.00 0.00 57.07 56.80 1r3l s TYR 82 Cb -0.02 0.47 -0.09 0.00 0.38 0.00 0.00 41.96 42.70 1r3l s TYR 82 CO -0.00 -0.41 1.08 -1.25 -1.52 0.00 0.00 175.55 173.45 1r3l s PRO 83 N -1.68 4.53 0.00 -3.49 0.04 -1.26 -4.65 135.00 128.49 1r3l s PRO 83 Ca -0.00 1.72 0.10 0.00 0.04 0.00 0.00 61.00 62.85 1r3l s PRO 83 Cb -0.01 -3.03 -0.02 0.00 0.04 0.00 0.00 34.50 31.48 1r3l s PRO 83 CO -0.01 0.14 0.59 1.33 0.04 0.00 0.00 177.00 179.08 1r3l n VAL 84 N 0.88 0.00 -4.04 -0.36 0.24 -1.26 -4.78 118.33 109.02 1r3l n VAL 84 Ca 0.00 -0.37 -0.25 0.00 -2.04 0.00 0.00 64.34 61.68 1r3l n VAL 84 Cb 0.46 1.09 -0.04 0.00 -1.47 0.00 0.00 33.84 33.88 1r3l n VAL 84 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1r3l s THR 85 N -1.45 4.81 0.13 3.34 -4.23 -1.26 -5.00 115.64 111.98 1r3l s THR 85 Ca 0.07 -1.02 -0.20 0.00 -1.18 0.00 0.00 61.69 59.36 1r3l s THR 85 Cb 0.08 -3.51 -0.01 0.00 1.34 0.00 0.00 72.50 70.40 1r3l s THR 85 CO 0.28 -0.18 1.69 0.25 -0.54 0.00 0.00 174.62 176.12 1r3l h LEU 86 N 2.00 -0.28 -0.99 4.79 5.85 -1.95 0.72 115.31 125.45 1r3l h LEU 86 Ca -0.49 0.07 -0.10 0.00 0.84 0.00 0.00 57.88 58.20 1r3l h LEU 86 Cb 1.21 0.16 -0.01 0.00 0.37 0.00 0.00 40.66 42.39 1r3l h LEU 86 CO 0.64 -0.11 -0.44 -0.50 -0.34 0.00 0.00 178.44 177.69 1r3l h TRP 87 N -0.05 0.18 -0.37 1.25 4.06 -1.96 -0.86 115.95 118.19 1r3l h TRP 87 Ca 0.10 -0.05 -0.12 0.00 2.06 0.00 0.00 58.89 60.88 1r3l h TRP 87 Cb 0.21 -0.04 -0.01 0.00 -1.00 0.00 0.00 29.16 28.32 1r3l h TRP 87 CO -0.24 0.56 -0.27 0.78 -3.56 0.00 0.00 178.44 175.70 1r3l h GLY 88 N 1.29 0.83 1.31 1.49 0.00 -1.72 -1.20 103.07 105.06 1r3l h GLY 88 Ca 0.01 -0.75 -0.13 0.00 0.00 0.00 0.00 47.33 46.46 1r3l h GLY 88 CO 0.06 0.68 -0.32 3.21 0.00 0.00 0.00 176.54 180.18 1r3l h ARG 89 N 0.66 0.77 -0.50 4.80 3.08 -0.56 0.77 114.38 123.39 1r3l h ARG 89 Ca 0.08 -0.36 -0.01 0.00 0.07 0.00 0.00 59.98 59.76 1r3l h ARG 89 Cb 0.80 -0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.81 1r3l h ARG 89 CO 0.07 0.98 0.27 0.00 -1.07 0.00 0.00 179.97 180.22 1r3l h VAL 91 N 0.67 1.17 -0.83 0.00 2.07 -0.93 -2.06 116.25 116.34 1r3l h VAL 91 Ca 0.18 -0.32 0.08 0.00 0.82 0.00 0.00 66.70 67.46 1r3l h VAL 91 Cb 0.06 0.17 -0.07 0.00 -1.52 0.00 0.00 31.29 29.94 1r3l h VAL 91 CO -0.03 0.17 0.49 0.00 0.02 0.00 0.00 177.57 178.23 1r3l h ALA 92 N 1.25 1.16 -0.49 1.67 0.00 0.02 -2.00 119.26 120.87 1r3l h ALA 92 Ca 0.25 0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.15 1r3l h ALA 92 Cb -0.10 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.48 1r3l h ALA 92 CO -0.06 0.18 0.23 0.28 0.00 0.00 0.00 179.25 179.89 1r3l h VAL 93 N 0.87 1.20 -0.91 0.00 2.07 -0.35 -0.03 116.25 119.09 1r3l h VAL 93 Ca 0.38 -0.56 0.01 0.00 0.82 0.00 0.00 66.70 67.34 1r3l h VAL 93 Cb 0.26 0.65 -0.05 0.00 -1.52 0.00 0.00 31.29 30.64 1r3l h VAL 93 CO -0.21 0.22 0.60 0.58 0.02 0.00 0.00 177.57 178.78 1r3l h VAL 94 N 0.65 1.24 -0.35 2.57 2.07 -1.04 -0.35 116.25 121.04 1r3l h VAL 94 Ca 0.17 -0.43 -0.05 0.00 0.82 0.00 0.00 66.70 67.21 1r3l h VAL 94 Cb 0.13 -0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 29.78 1r3l h VAL 94 CO -0.02 0.23 0.02 0.58 0.02 0.00 0.00 177.57 178.40 1r3l h VAL 95 N 1.24 1.25 -0.16 2.57 2.07 -0.90 -0.13 116.25 122.19 1r3l h VAL 95 Ca 0.33 -0.92 0.00 0.00 0.82 0.00 0.00 66.70 66.93 1r3l h VAL 95 Cb -0.14 1.17 -0.01 0.00 -1.52 0.00 0.00 31.29 30.79 1r3l h VAL 95 CO -0.07 0.31 0.10 0.24 0.02 0.00 0.00 177.57 178.17 1r3l h MET 96 N 0.42 0.22 -0.70 1.57 2.07 -0.69 0.13 114.93 117.95 1r3l h MET 96 Ca 0.10 -0.02 -0.04 0.00 -2.07 0.00 0.00 59.70 57.67 1r3l h MET 96 Cb 0.42 -0.05 -0.03 0.00 -1.87 0.00 0.00 31.60 30.07 1r3l h MET 96 CO 0.01 0.17 0.26 0.28 1.07 0.00 0.00 176.91 178.71 1r3l h VAL 97 N 0.20 1.24 -0.16 -2.22 2.07 -0.98 0.22 116.25 116.62 1r3l h VAL 97 Ca 0.06 -0.78 -0.03 0.00 0.82 0.00 0.00 66.70 66.76 1r3l h VAL 97 Cb 0.01 0.42 -0.01 0.00 -1.52 0.00 0.00 31.29 30.19 1r3l h VAL 97 CO -0.01 0.31 -0.02 0.00 0.02 0.00 0.00 177.57 177.87 1r3l h ALA 98 N 1.27 0.22 0.75 1.67 0.00 -0.78 -1.17 119.26 121.21 1r3l h ALA 98 Ca 0.23 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.88 1r3l h ALA 98 Cb 0.22 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 17.96 1r3l h ALA 98 CO -0.02 -0.04 -0.36 0.78 0.00 0.00 0.00 179.25 179.61 1r3l h GLY 99 N 0.02 -1.05 0.33 0.00 0.00 -0.64 0.18 103.07 101.91 1r3l h GLY 99 Ca 0.04 0.39 0.11 0.00 0.00 0.00 0.00 47.33 47.87 1r3l h GLY 99 CO 0.01 -0.38 0.27 -2.22 0.00 0.00 0.00 176.54 174.22 1r3l h ILE 100 N -1.03 0.75 -0.47 2.60 2.04 -0.63 -0.47 117.51 120.30 1r3l h ILE 100 Ca -0.10 -0.15 -0.04 0.00 1.00 0.00 0.00 64.86 65.56 1r3l h ILE 100 Cb 0.77 0.26 -0.02 0.00 -0.74 0.00 0.00 36.82 37.10 1r3l h ILE 100 CO 0.17 0.08 0.12 0.74 0.00 0.00 0.00 178.15 179.26 1r3l h THR 101 N 0.45 1.23 0.22 -0.27 2.02 -1.07 -0.50 112.91 114.99 1r3l h THR 101 Ca 0.34 -0.81 -0.01 0.00 0.77 0.00 0.00 66.41 66.70 1r3l h THR 101 Cb 0.45 0.87 0.00 0.00 -1.74 0.00 0.00 68.15 67.73 1r3l h THR 101 CO -0.33 0.29 -0.10 0.28 0.37 0.00 0.00 175.52 176.03 1r3l h SER 102 N 0.63 -0.24 0.17 4.18 0.02 0.10 0.13 113.55 118.52 1r3l h SER 102 Ca 0.15 -0.14 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 1r3l h SER 102 Cb 0.32 0.06 -0.00 0.00 0.14 0.00 0.00 62.40 62.91 1r3l h SER 102 CO 0.00 0.01 -0.15 -0.26 -1.14 0.00 0.00 176.83 175.29 1r3l h PHE 103 N -0.50 0.00 0.00 3.45 -1.00 -1.13 -0.96 116.94 116.81 1r3l h PHE 103 Ca -0.03 0.00 -0.11 0.00 2.81 0.00 0.00 57.97 60.64 1r3l h PHE 103 Cb 0.37 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.92 1r3l h PHE 103 CO -0.00 0.15 -0.53 0.78 -1.61 0.00 0.00 178.31 177.09 1r3l h GLY 104 N 0.48 0.00 2.00 -1.45 0.00 -0.90 -2.77 103.07 100.43 1r3l h GLY 104 Ca -0.00 0.00 -0.13 0.00 0.00 0.00 0.00 47.33 47.19 1r3l h GLY 104 CO 0.02 0.00 -0.64 -2.00 0.00 0.00 0.00 176.54 173.92 1r3l h LEU 105 N 0.00 0.00 -0.20 3.11 6.46 0.31 -2.04 115.31 122.95 1r3l h LEU 105 Ca -0.01 0.00 -0.22 0.00 -0.12 0.00 0.00 57.88 57.53 1r3l h LEU 105 Cb 1.34 0.00 0.01 0.00 -0.73 0.00 0.00 40.66 41.28 1r3l h LEU 105 CO 0.07 0.64 -0.80 0.58 -0.62 0.00 0.00 178.44 178.31 1r3l h VAL 106 N 0.00 1.30 -0.66 1.05 2.07 -1.20 -1.78 116.25 117.04 1r3l h VAL 106 Ca -0.01 -2.06 -0.01 0.00 0.82 0.00 0.00 66.70 65.45 1r3l h VAL 106 Cb 1.25 2.07 -0.03 0.00 -1.52 0.00 0.00 31.29 33.06 1r3l h VAL 106 CO 0.08 0.64 0.37 0.74 0.02 0.00 0.00 177.57 179.43 1r3l h THR 107 N 0.46 1.20 0.00 2.57 2.02 -1.34 0.24 112.91 118.06 1r3l h THR 107 Ca -0.06 -0.49 -0.08 0.00 0.77 0.00 0.00 66.41 66.56 1r3l h THR 107 Cb 1.42 0.32 -0.01 0.00 -1.74 0.00 0.00 68.15 68.15 1r3l h THR 107 CO 0.16 0.22 -0.36 0.00 0.37 0.00 0.00 175.52 175.91 1r3l h ALA 108 N 1.19 1.20 -0.01 6.16 0.00 -1.28 -0.81 119.26 125.70 1r3l h ALA 108 Ca 0.23 -0.33 -0.21 0.00 0.00 0.00 0.00 54.91 54.61 1r3l h ALA 108 Cb 0.02 -0.06 0.02 0.00 0.00 0.00 0.00 17.79 17.77 1r3l h ALA 108 CO -0.04 0.45 -0.80 0.00 0.00 0.00 0.00 179.25 178.86 1r3l h ALA 109 N 1.64 0.11 0.00 0.00 0.00 -0.73 -1.93 119.26 118.35 1r3l h ALA 109 Ca -0.00 -0.63 -0.06 0.00 0.00 0.00 0.00 54.91 54.22 1r3l h ALA 109 Cb 0.73 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 1r3l h ALA 109 CO 0.05 0.51 -0.28 -0.07 0.00 0.00 0.00 179.25 179.46 1r3l h LEU 110 N 0.15 0.00 -0.04 0.00 3.38 -0.76 -1.52 115.31 116.52 1r3l h LEU 110 Ca -0.10 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.77 1r3l h LEU 110 Cb 1.48 0.00 0.01 0.00 0.09 0.00 0.00 40.66 42.24 1r3l h LEU 110 CO 0.16 0.28 -0.39 0.00 0.09 0.00 0.00 178.44 178.58 1r3l h ALA 111 N 1.72 0.10 -0.20 1.53 0.00 -1.08 -2.45 119.26 118.88 1r3l h ALA 111 Ca -0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 54.91 54.39 1r3l h ALA 111 Cb 0.55 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.34 1r3l h ALA 111 CO 0.04 0.22 0.00 1.15 0.00 0.00 0.00 179.25 180.66 1r3l h THR 112 N -0.21 1.13 -0.12 0.00 2.02 -1.11 -0.80 112.91 113.81 1r3l h THR 112 Ca -0.04 -0.48 -0.04 0.00 0.77 0.00 0.00 66.41 66.62 1r3l h THR 112 Cb 1.08 0.98 -0.00 0.00 -1.74 0.00 0.00 68.15 68.47 1r3l h THR 112 CO 0.08 0.16 -0.09 -0.25 0.37 0.00 0.00 175.52 175.79 1r3l h TRP 113 N 0.28 0.32 -0.52 3.16 7.01 -1.26 -2.29 115.95 122.65 1r3l h TRP 113 Ca 0.07 -0.09 -0.08 0.00 2.11 0.00 0.00 58.89 60.90 1r3l h TRP 113 Cb 0.19 -0.07 -0.02 0.00 -2.10 0.00 0.00 29.16 27.16 1r3l h TRP 113 CO 0.00 0.65 0.00 0.74 -2.79 0.00 0.00 178.44 177.05 1r3l h PHE 114 N -0.10 0.94 -0.60 2.65 0.04 -1.09 -2.08 116.94 116.71 1r3l h PHE 114 Ca 0.02 -0.14 -0.02 0.00 2.80 0.00 0.00 57.97 60.63 1r3l h PHE 114 Cb 0.58 -0.25 -0.03 0.00 2.20 0.00 0.00 35.95 38.45 1r3l h PHE 114 CO 0.08 0.86 0.28 0.28 -0.60 0.00 0.00 178.31 179.21 1r3l h VAL 115 N 0.82 1.22 -0.29 -0.55 2.07 -1.14 -0.67 116.25 117.70 1r3l h VAL 115 Ca 0.15 -0.62 -0.03 0.00 0.82 0.00 0.00 66.70 67.03 1r3l h VAL 115 Cb 0.48 0.51 -0.01 0.00 -1.52 0.00 0.00 31.29 30.75 1r3l h VAL 115 CO 0.02 0.25 0.08 1.23 0.02 0.00 0.00 177.57 179.18 1r3l h GLY 116 N 0.83 0.49 1.18 2.17 0.00 -1.23 -2.04 103.07 104.47 1r3l h GLY 116 Ca 0.21 -0.30 -0.01 0.00 0.00 0.00 0.00 47.33 47.23 1r3l h GLY 116 CO -0.02 0.28 0.48 0.07 0.00 0.00 0.00 176.54 177.34 1r3l h ARG 117 N 0.31 1.09 0.00 4.80 0.11 -1.16 -1.49 114.38 118.04 1r3l h ARG 117 Ca 0.09 -0.10 -0.07 0.00 0.10 0.00 0.00 59.98 60.01 1r3l h ARG 117 Cb 0.26 -0.23 -0.01 0.00 1.11 0.00 0.00 29.97 31.10 1r3l h ARG 117 CO -0.00 0.76 -0.31 1.49 0.10 0.00 0.00 179.97 182.01 1r3l h GLU 118 N 1.11 0.00 -0.36 0.08 4.57 -0.93 -1.30 114.58 117.75 1r3l h GLU 118 Ca 0.29 0.00 -0.12 0.00 -1.18 0.00 0.00 59.36 58.35 1r3l h GLU 118 Cb -0.04 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.54 1r3l h GLU 118 CO -0.05 0.31 -0.23 1.96 -1.18 0.00 0.00 179.01 179.81 1r3l h GLN 119 N 0.00 0.79 0.13 1.92 1.08 -0.54 -2.22 115.11 116.27 1r3l h GLN 119 Ca -0.00 -0.37 -0.01 0.00 -1.45 0.00 0.00 58.65 56.82 1r3l h GLN 119 Cb 0.69 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 28.11 1r3l h GLN 119 CO 0.04 1.00 -0.06 0.93 -0.95 0.00 0.00 178.83 179.79 1r3l h GLU 120 N 0.58 -0.17 0.00 1.46 5.08 -1.13 0.21 114.58 120.62 1r3l h GLU 120 Ca 0.07 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.44 1r3l h GLU 120 Cb 0.80 0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.08 1r3l h GLU 120 CO 0.06 0.09 0.23 -0.09 -1.00 0.00 0.00 179.01 178.30 1r3l h ARG 121 N -0.42 0.00 -0.02 2.33 2.43 -1.22 1.57 114.38 119.04 1r3l h ARG 121 Ca -0.02 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1r3l h ARG 121 Cb 0.34 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.89 1r3l h ARG 121 CO 0.03 0.00 -0.17 0.54 -1.51 0.00 0.00 179.97 178.86 1r3l n ARG 122 N -2.90 1.86 -3.49 0.20 1.74 -0.84 -4.95 116.66 108.29 1r3l n ARG 122 Ca -0.02 -1.51 -0.19 0.00 -0.77 0.00 0.00 57.85 55.35 1r3l n ARG 122 Cb 0.28 -1.47 0.09 0.00 -1.02 0.00 0.00 32.46 30.34 1r3l n ARG 122 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1r3l n GLY 123 N 1.36 -0.42 0.54 -0.13 0.00 0.54 -5.07 105.19 102.01 1r3l n GLY 123 Ca 0.13 0.15 0.07 0.00 0.00 0.00 0.00 46.02 46.37 1r3l n GLY 123 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89