#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xsx s LYS 2 N 0.00 3.78 0.00 0.00 3.01 -1.26 -4.89 119.74 120.38 1xsx s LYS 2 Ca 0.00 0.21 0.00 0.00 -1.01 0.00 0.00 55.97 55.17 1xsx s LYS 2 Cb 0.00 -2.86 0.00 0.00 -1.01 0.00 0.00 37.83 33.96 1xsx s LYS 2 CO 0.00 0.46 0.00 1.17 0.51 0.00 0.00 175.35 177.49 1xsx n LYS 3 N 0.43 0.00 0.00 1.68 4.81 -1.26 -5.09 118.16 118.73 1xsx n LYS 3 Ca -0.04 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.40 1xsx n LYS 3 Cb 0.52 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.57 1xsx n LYS 3 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 1xsx n LYS 4 N -0.28 0.00 -3.71 1.64 5.02 -1.26 -1.48 118.16 118.08 1xsx n LYS 4 Ca 0.00 0.00 -0.23 0.00 -2.02 0.00 0.00 58.31 56.06 1xsx n LYS 4 Cb 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 35.03 35.04 1xsx n LYS 4 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1xsx n SER 5 N 0.00 -1.80 0.00 4.39 2.88 -1.26 -0.33 113.62 117.50 1xsx n SER 5 Ca 0.00 -0.86 0.00 0.00 -1.33 0.00 0.00 58.87 56.68 1xsx n SER 5 Cb 0.00 -3.91 0.00 0.00 -0.75 0.00 0.00 64.21 59.55 1xsx n SER 5 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1xsx n LYS 6 N -4.22 0.00 -0.05 -1.46 4.81 -1.26 -4.81 118.16 111.16 1xsx n LYS 6 Ca -0.27 0.00 -0.04 0.00 -0.87 0.00 0.00 58.31 57.13 1xsx n LYS 6 Cb 0.67 -2.75 -0.01 0.00 0.02 0.00 0.00 35.03 32.95 1xsx n LYS 6 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 1xsx n LEU 7 N 0.00 1.13 0.06 3.14 7.94 0.55 -4.38 117.00 125.43 1xsx n LEU 7 Ca 0.00 0.29 -0.03 0.00 -1.11 0.00 0.00 56.01 55.17 1xsx n LEU 7 Cb 0.00 -0.67 -0.01 0.00 0.53 0.00 0.00 43.42 43.27 1xsx n LEU 7 CO 0.00 -0.40 0.21 -0.08 -1.11 0.00 0.00 177.39 176.01 1xsx h GLU 8 N -0.59 -0.16 -0.61 1.96 4.81 -1.18 -2.60 114.58 116.20 1xsx h GLU 8 Ca 0.00 0.01 0.24 0.00 -0.13 0.00 0.00 59.36 59.48 1xsx h GLU 8 Cb 0.50 0.04 -0.11 0.00 0.63 0.00 0.00 28.75 29.80 1xsx h GLU 8 CO 0.00 -0.11 0.28 -0.89 -0.73 0.00 0.00 179.01 177.56 1xsx n ILE 9 N -2.94 -0.26 0.41 2.32 5.41 -1.26 0.25 119.36 123.29 1xsx n ILE 9 Ca -0.02 1.26 -0.18 0.00 1.00 0.00 0.00 62.75 64.81 1xsx n ILE 9 Cb 0.07 -2.02 -0.09 0.00 -0.71 0.00 0.00 39.64 36.89 1xsx n ILE 9 CO 0.00 0.00 0.00 0.40 0.00 0.00 0.00 176.55 176.95 1xsx h ILE 10 N 0.00 0.15 -0.92 1.39 5.03 -1.75 -1.40 117.51 120.00 1xsx h ILE 10 Ca 0.50 -0.13 0.27 0.00 -0.12 0.00 0.00 64.86 65.37 1xsx h ILE 10 Cb 1.28 0.18 -0.15 0.00 -3.03 0.00 0.00 36.82 35.10 1xsx h ILE 10 CO -0.49 0.01 0.33 -0.61 -0.68 0.00 0.00 178.15 176.71 1xsx h GLN 11 N -1.16 0.22 -0.25 2.37 4.15 0.37 1.54 115.11 122.36 1xsx h GLN 11 Ca -0.11 -0.01 -0.06 0.00 0.77 0.00 0.00 58.65 59.24 1xsx h GLN 11 Cb 0.82 -0.05 -0.01 0.00 0.21 0.00 0.00 27.48 28.45 1xsx h GLN 11 CO 0.18 0.15 -0.10 0.00 -1.93 0.00 0.00 178.83 177.12 1xsx h ALA 12 N 1.82 1.37 -0.14 3.38 0.00 -1.04 -1.22 119.26 123.43 1xsx h ALA 12 Ca 0.62 -0.23 -0.11 0.00 0.00 0.00 0.00 54.91 55.19 1xsx h ALA 12 Cb 1.31 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.98 1xsx h ALA 12 CO -0.66 0.43 -0.32 0.82 0.00 0.00 0.00 179.25 179.52 1xsx h ILE 13 N 0.37 1.36 -0.78 0.00 2.04 0.32 -1.48 117.51 119.35 1xsx h ILE 13 Ca 0.07 -1.59 0.00 0.00 1.00 0.00 0.00 64.86 64.34 1xsx h ILE 13 Cb 0.42 2.02 -0.04 0.00 -0.74 0.00 0.00 36.82 38.48 1xsx h ILE 13 CO 0.02 0.48 0.50 0.25 0.00 0.00 0.00 178.15 179.40 1xsx h LEU 14 N 0.09 0.91 -0.86 1.44 6.46 -0.41 -1.01 115.31 121.91 1xsx h LEU 14 Ca 0.00 -0.04 -0.12 0.00 -0.12 0.00 0.00 57.88 57.61 1xsx h LEU 14 Cb 0.92 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 40.61 1xsx h LEU 14 CO 0.07 0.67 -0.45 -0.08 -0.62 0.00 0.00 178.44 178.03 1xsx h GLU 15 N 1.06 0.25 -0.34 1.25 4.81 -1.19 -1.88 114.58 118.54 1xsx h GLU 15 Ca 0.28 -0.13 -0.16 0.00 -0.13 0.00 0.00 59.36 59.22 1xsx h GLU 15 Cb -0.09 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.29 1xsx h GLU 15 CO -0.06 0.66 -0.41 0.00 -0.73 0.00 0.00 179.01 178.47 1xsx h ALA 16 N 1.32 0.64 0.00 2.92 0.00 -0.60 -2.34 119.26 121.20 1xsx h ALA 16 Ca 0.01 -0.46 0.00 0.00 0.00 0.00 0.00 54.91 54.46 1xsx h ALA 16 Cb 0.89 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.56 1xsx h ALA 16 CO 0.07 0.67 0.00 0.00 0.00 0.00 0.00 179.25 179.99 1xsx n LYS 18 N -1.73 0.00 -2.07 0.00 3.00 -0.72 -0.72 118.16 115.92 1xsx n LYS 18 Ca 0.05 0.08 -0.04 0.00 -0.00 0.00 0.00 58.31 58.40 1xsx n LYS 18 Cb 0.29 -1.63 0.06 0.00 0.00 0.00 0.00 35.03 33.75 1xsx n LYS 18 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 1xsx n SER 19 N -0.90 -1.28 -2.28 3.14 7.64 -1.24 -4.78 113.62 113.92 1xsx n SER 19 Ca 0.00 -2.11 -0.03 0.00 1.01 0.00 0.00 58.87 57.74 1xsx n SER 19 Cb 0.13 0.54 -0.02 0.00 -1.01 0.00 0.00 64.21 63.85 1xsx n SER 19 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1xsx n GLY 20 N -1.00 -5.08 3.25 0.23 0.00 -0.71 -4.98 105.19 96.90 1xsx n GLY 20 Ca -0.21 0.87 -0.11 0.00 0.00 0.00 0.00 46.02 46.57 1xsx n GLY 20 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1xsx s SER 21 N -0.53 -0.48 1.10 1.61 0.01 0.35 -4.84 113.70 110.92 1xsx s SER 21 Ca -0.15 0.84 -0.14 0.00 1.31 0.00 0.00 55.95 57.82 1xsx s SER 21 Cb 0.01 0.74 0.19 0.00 0.21 0.00 0.00 66.02 67.17 1xsx s SER 21 CO 0.40 -0.19 0.69 -2.65 0.41 0.00 0.00 173.24 171.90 1xsx n PRO 22 N 4.13 -1.68 0.27 12.44 -0.02 -1.26 -2.08 135.00 146.80 1xsx n PRO 22 Ca -0.23 -0.46 0.12 0.00 -2.02 0.00 0.00 63.50 60.91 1xsx n PRO 22 Cb 0.55 -2.04 0.76 0.00 -0.02 0.00 0.00 33.50 32.75 1xsx n PRO 22 CO 0.00 0.00 0.00 -0.22 1.98 0.00 0.00 175.50 177.26 1xsx h LYS 23 N -2.27 0.00 -0.37 -0.52 3.64 -1.95 -2.35 116.57 112.75 1xsx h LYS 23 Ca -0.55 0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 58.77 1xsx h LYS 23 Cb 1.32 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.13 1xsx h LYS 23 CO 0.43 0.05 -0.04 1.79 -2.27 0.00 0.00 179.45 179.41 1xsx h THR 24 N 0.00 1.27 0.00 1.00 1.35 -2.02 -2.29 112.91 112.22 1xsx h THR 24 Ca -0.00 -1.07 0.00 0.00 -0.55 0.00 0.00 66.41 64.78 1xsx h THR 24 Cb 0.11 1.23 0.00 0.00 -1.73 0.00 0.00 68.15 67.75 1xsx h THR 24 CO 0.01 0.36 0.04 -1.14 -0.25 0.00 0.00 175.52 174.53 1xsx n ARG 25 N -4.44 0.13 0.11 4.72 3.00 -0.88 0.66 116.66 119.96 1xsx n ARG 25 Ca -0.02 0.63 0.05 0.00 -0.00 0.00 0.00 57.85 58.51 1xsx n ARG 25 Cb 0.31 -1.99 0.00 0.00 0.00 0.00 0.00 32.46 30.79 1xsx n ARG 25 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.63 178.45 1xsx h ILE 26 N 0.00 0.47 -0.46 5.15 2.04 -1.44 -3.33 117.51 119.95 1xsx h ILE 26 Ca 0.00 -1.76 0.06 0.00 1.00 0.00 0.00 64.86 64.16 1xsx h ILE 26 Cb 0.08 2.07 -0.05 0.00 -0.74 0.00 0.00 36.82 38.18 1xsx h ILE 26 CO 0.00 0.27 0.15 0.24 0.00 0.00 0.00 178.15 178.81 1xsx h MET 27 N 0.00 0.30 0.00 2.37 2.86 0.27 0.81 114.93 121.55 1xsx h MET 27 Ca -0.05 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.57 1xsx h MET 27 Cb 1.33 -0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.92 1xsx h MET 27 CO 0.04 0.20 0.00 0.98 1.06 0.00 0.00 176.91 179.19 1xsx n TYR 28 N -5.03 0.00 -0.01 -0.22 9.36 -1.25 -0.28 117.16 119.73 1xsx n TYR 28 Ca 0.04 0.00 0.01 0.00 3.32 0.00 0.00 57.90 61.27 1xsx n TYR 28 Cb 0.19 -0.13 -0.13 0.00 -0.63 0.00 0.00 39.34 38.64 1xsx n TYR 28 CO 0.00 0.00 0.00 0.41 0.22 0.00 0.00 176.86 177.49 1xsx n GLY 29 N -0.98 -1.10 3.85 2.98 0.00 0.28 -5.03 105.19 105.19 1xsx n GLY 29 Ca 0.01 -0.30 -0.02 0.00 0.00 0.00 0.00 46.02 45.71 1xsx n GLY 29 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xsx s ALA 30 N -2.99 -1.80 -1.61 4.61 0.00 0.62 -4.97 121.76 115.62 1xsx s ALA 30 Ca -0.06 -0.09 0.00 0.00 0.00 0.00 0.00 51.96 51.80 1xsx s ALA 30 Cb 0.09 0.72 0.00 0.00 0.00 0.00 0.00 23.12 23.93 1xsx s ALA 30 CO 0.84 -1.07 0.34 0.09 0.00 0.00 0.00 175.76 175.96 1xsx n ASN 31 N -0.99 0.17 -1.89 0.00 3.02 -1.26 -4.54 115.26 109.76 1xsx n ASN 31 Ca -0.03 -0.85 0.00 0.00 -0.03 0.00 0.00 54.58 53.67 1xsx n ASN 31 Cb 0.60 -0.08 0.00 0.00 -0.61 0.00 0.00 39.78 39.69 1xsx n ASN 31 CO 0.00 0.00 0.00 -0.11 -2.62 0.00 0.00 177.26 174.53 1xsx n LEU 32 N -0.19 -2.71 -0.24 3.41 -0.00 -1.26 -4.61 117.00 111.38 1xsx n LEU 32 Ca 0.00 0.61 0.00 0.00 -0.00 0.00 0.00 56.01 56.62 1xsx n LEU 32 Cb 0.04 -0.97 0.00 0.00 -0.00 0.00 0.00 43.42 42.49 1xsx n LEU 32 CO 0.00 -1.71 0.11 -1.20 -0.00 0.00 0.00 177.39 174.59 1xsx n SER 33 N 1.96 0.14 0.00 1.96 7.64 -1.26 -4.54 113.62 119.52 1xsx n SER 33 Ca 0.00 -0.58 0.00 0.00 1.01 0.00 0.00 58.87 59.30 1xsx n SER 33 Cb 0.00 -0.07 0.00 0.00 -1.01 0.00 0.00 64.21 63.13 1xsx n SER 33 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1xsx n TYR 34 N -0.09 0.00 -0.23 1.43 0.18 -1.26 0.54 117.16 117.73 1xsx n TYR 34 Ca 0.00 0.00 -0.02 0.00 1.88 0.00 0.00 57.90 59.76 1xsx n TYR 34 Cb 0.03 -0.42 0.09 0.00 -0.38 0.00 0.00 39.34 38.66 1xsx n TYR 34 CO 0.00 0.00 0.00 0.00 -2.08 0.00 0.00 176.86 174.78 1xsx h ALA 35 N 0.00 0.89 0.02 -3.48 0.00 -1.97 -3.23 119.26 111.48 1xsx h ALA 35 Ca 0.00 0.01 -0.40 0.00 0.00 0.00 0.00 54.91 54.52 1xsx h ALA 35 Cb 0.00 -0.15 -0.06 0.00 0.00 0.00 0.00 17.79 17.58 1xsx h ALA 35 CO 0.00 0.08 -2.30 -0.11 0.00 0.00 0.00 179.25 176.93 1xsx n LEU 36 N -4.76 2.44 -0.30 0.00 7.94 2.14 -4.49 117.00 119.96 1xsx n LEU 36 Ca 0.08 0.15 0.28 0.00 -1.11 0.00 0.00 56.01 55.41 1xsx n LEU 36 Cb 0.15 -0.91 0.50 0.00 0.53 0.00 0.00 43.42 43.69 1xsx n LEU 36 CO 0.30 0.72 0.90 0.41 -1.11 0.00 0.00 177.39 178.62 1xsx n THR 37 N -3.78 -0.30 0.11 1.96 -1.04 0.24 0.24 114.28 111.71 1xsx n THR 37 Ca -0.46 1.59 0.15 0.00 -2.04 0.00 0.00 64.05 63.30 1xsx n THR 37 Cb 0.93 -2.59 0.40 0.00 -1.82 0.00 0.00 70.33 67.25 1xsx n THR 37 CO 0.00 0.00 0.00 1.23 -0.64 0.00 0.00 175.07 175.66 1xsx h GLY 38 N 0.00 0.00 1.35 3.41 0.00 -1.78 2.46 103.07 108.51 1xsx h GLY 38 Ca 0.70 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.88 1xsx h GLY 38 CO -0.54 0.00 -0.42 -0.09 0.00 0.00 0.00 176.54 175.49 1xsx h ARG 39 N 0.00 0.71 0.11 4.80 2.43 0.28 -0.89 114.38 121.82 1xsx h ARG 39 Ca 0.20 -0.38 -0.30 0.00 -0.81 0.00 0.00 59.98 58.70 1xsx h ARG 39 Cb 1.95 0.01 0.03 0.00 -0.42 0.00 0.00 29.97 31.54 1xsx h ARG 39 CO -0.00 0.99 -1.22 1.88 -1.51 0.00 0.00 179.97 180.11 1xsx h TYR 40 N 0.58 1.01 0.64 2.20 0.05 0.41 -2.22 116.97 119.63 1xsx h TYR 40 Ca 0.04 -0.62 -0.03 0.00 0.05 0.00 0.00 58.73 58.17 1xsx h TYR 40 Cb 0.96 -0.08 0.01 0.00 1.01 0.00 0.00 36.73 38.62 1xsx h TYR 40 CO 0.05 1.46 -0.31 0.82 -1.05 0.00 0.00 178.16 179.13 1xsx h ILE 41 N 0.29 0.00 -0.71 -2.88 2.04 -1.40 0.35 117.51 115.20 1xsx h ILE 41 Ca -0.18 -0.33 0.14 0.00 1.00 0.00 0.00 64.86 65.49 1xsx h ILE 41 Cb 1.89 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 37.88 1xsx h ILE 41 CO 0.23 0.00 0.23 0.50 0.00 0.00 0.00 178.15 179.11 1xsx h LYS 42 N -1.19 0.35 -0.13 2.37 3.11 -1.30 0.12 116.57 119.90 1xsx h LYS 42 Ca -0.09 -0.02 0.00 0.00 -2.81 0.00 0.00 60.65 57.73 1xsx h LYS 42 Cb 0.66 -0.08 -0.01 0.00 -1.00 0.00 0.00 32.23 31.80 1xsx h LYS 42 CO 0.14 0.23 0.08 1.98 -2.81 0.00 0.00 179.45 179.07 1xsx h MET 43 N 0.36 0.16 0.05 1.90 4.05 -1.37 0.49 114.93 120.56 1xsx h MET 43 Ca 0.39 -0.01 -0.00 0.00 -0.28 0.00 0.00 59.70 59.80 1xsx h MET 43 Cb 0.61 -0.04 0.00 0.00 -0.80 0.00 0.00 31.60 31.37 1xsx h MET 43 CO -0.43 0.10 -0.02 -0.07 0.23 0.00 0.00 176.91 176.73 1xsx h LEU 44 N 0.16 -0.05 -0.33 3.39 3.38 0.10 -0.02 115.31 121.94 1xsx h LEU 44 Ca 0.05 -0.03 -0.18 0.00 0.09 0.00 0.00 57.88 57.81 1xsx h LEU 44 Cb -0.01 0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 1xsx h LEU 44 CO -0.02 -0.01 -0.54 0.00 0.09 0.00 0.00 178.44 177.96 1xsx h MET 45 N -0.09 0.85 -0.21 1.13 -0.00 -0.77 0.16 114.93 116.00 1xsx h MET 45 Ca -0.01 -0.54 0.06 0.00 -0.00 0.00 0.00 59.70 59.22 1xsx h MET 45 Cb 0.08 0.06 -0.01 0.00 -0.00 0.00 0.00 31.60 31.73 1xsx h MET 45 CO 0.01 1.17 0.16 0.22 -0.00 0.00 0.00 176.91 178.47 1xsx h ASP 46 N 0.65 0.00 -0.01 -0.10 3.58 0.14 0.30 116.42 120.98 1xsx h ASP 46 Ca 0.02 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.47 1xsx h ASP 46 Cb 1.14 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.19 1xsx h ASP 46 CO 0.12 0.00 -0.02 0.18 -2.88 0.00 0.00 179.24 176.64 1xsx n LEU 47 N -4.33 2.21 -1.43 2.28 4.32 -0.04 -4.97 117.00 115.05 1xsx n LEU 47 Ca 0.02 -0.74 0.00 0.00 -0.02 0.00 0.00 56.01 55.27 1xsx n LEU 47 Cb 0.30 -0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.10 1xsx n LEU 47 CO 0.34 0.37 0.00 1.21 -1.22 0.00 0.00 177.39 178.09 1xsx n GLU 48 N 0.70 0.00 0.00 3.23 4.07 0.10 -5.01 120.64 123.73 1xsx n GLU 48 Ca 0.16 0.26 0.00 0.00 -0.06 0.00 0.00 57.16 57.52 1xsx n GLU 48 Cb 0.47 -1.43 0.00 0.00 -0.06 0.00 0.00 31.44 30.42 1xsx n GLU 48 CO 0.00 0.00 0.00 -0.89 -0.06 0.00 0.00 177.13 176.18 1xsx n ILE 49 N -1.18 0.00 -4.39 6.31 2.08 0.47 -4.23 119.36 118.42 1xsx n ILE 49 Ca 0.00 0.00 -0.34 0.00 0.56 0.00 0.00 62.75 62.97 1xsx n ILE 49 Cb 0.48 -0.11 -0.12 0.00 -0.75 0.00 0.00 39.64 39.14 1xsx n ILE 49 CO 0.00 0.00 0.00 -0.63 0.56 0.00 0.00 176.55 176.48 1xsx s ILE 50 N -1.21 3.99 0.32 1.39 1.01 -1.21 -2.17 121.20 123.32 1xsx s ILE 50 Ca 0.00 -0.33 0.07 0.00 0.00 0.00 0.00 60.65 60.39 1xsx s ILE 50 Cb 0.00 -2.74 -0.02 0.00 0.01 0.00 0.00 42.46 39.71 1xsx s ILE 50 CO 0.00 0.51 0.36 -0.60 0.00 0.00 0.00 174.94 175.21 1xsx s ARG 51 N 0.17 2.93 -0.34 2.79 3.52 0.35 -4.24 118.95 124.13 1xsx s ARG 51 Ca -0.01 -1.14 -0.11 0.00 -0.13 0.00 0.00 55.73 54.33 1xsx s ARG 51 Cb -0.14 -2.64 0.00 0.00 -1.56 0.00 0.00 34.95 30.62 1xsx s ARG 51 CO 0.03 0.12 0.20 -1.14 -0.81 0.00 0.00 175.30 173.69 1xsx s GLN 52 N -4.05 3.23 -0.39 5.12 0.74 -1.26 -0.92 119.66 122.14 1xsx s GLN 52 Ca 0.42 -0.80 -0.04 0.00 0.05 0.00 0.00 55.36 54.98 1xsx s GLN 52 Cb -0.07 -3.69 0.09 0.00 1.10 0.00 0.00 33.01 30.43 1xsx s GLN 52 CO 0.28 -0.51 0.17 -2.00 -0.55 0.00 0.00 175.29 172.68 1xsx s GLU 53 N 1.63 2.23 -1.44 1.67 2.12 0.22 -4.60 118.70 120.52 1xsx s GLU 53 Ca 0.04 -1.62 -0.08 0.00 0.36 0.00 0.00 54.97 53.67 1xsx s GLU 53 Cb -0.18 -3.54 0.04 0.00 0.26 0.00 0.00 34.13 30.71 1xsx s GLU 53 CO 0.08 -0.95 0.67 0.41 -0.54 0.00 0.00 175.26 174.93 1xsx n GLY 54 N 4.67 -0.51 2.13 -1.50 0.00 -1.26 0.10 105.19 108.82 1xsx n GLY 54 Ca -0.06 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.09 1xsx n GLY 54 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1xsx n LYS 55 N -4.11 0.00 -3.91 1.61 4.81 -1.26 -5.02 118.16 110.28 1xsx n LYS 55 Ca -0.04 0.00 -0.21 0.00 -0.87 0.00 0.00 58.31 57.19 1xsx n LYS 55 Cb 0.57 -2.58 -0.02 0.00 0.02 0.00 0.00 35.03 33.02 1xsx n LYS 55 CO 0.00 0.00 0.00 -1.14 1.17 0.00 0.00 177.40 177.43 1xsx s GLN 56 N -0.09 3.23 -0.24 1.64 0.74 0.28 -4.89 119.66 120.33 1xsx s GLN 56 Ca 0.00 -0.90 -0.09 0.00 0.05 0.00 0.00 55.36 54.42 1xsx s GLN 56 Cb 0.00 -2.78 -0.04 0.00 1.10 0.00 0.00 33.01 31.29 1xsx s GLN 56 CO 0.00 0.34 0.11 0.71 -0.55 0.00 0.00 175.29 175.90 1xsx s TYR 57 N -2.07 3.17 0.35 1.67 2.02 -0.89 0.70 117.35 122.30 1xsx s TYR 57 Ca 0.36 -0.13 0.03 0.00 -0.37 0.00 0.00 57.07 56.96 1xsx s TYR 57 Cb -0.09 -2.25 -0.04 0.00 -0.40 0.00 0.00 41.96 39.18 1xsx s TYR 57 CO 0.28 -0.18 0.11 0.00 -1.57 0.00 0.00 175.55 174.19 1xsx s MET 58 N 1.39 1.75 -0.08 -0.62 0.23 -0.09 0.13 119.30 122.00 1xsx s MET 58 Ca 0.06 -2.02 -0.12 0.00 -1.03 0.00 0.00 55.69 52.58 1xsx s MET 58 Cb -0.15 -0.60 -0.05 0.00 -1.53 0.00 0.00 34.83 32.50 1xsx s MET 58 CO 0.05 -0.36 0.29 -0.48 -2.03 0.00 0.00 175.02 172.49 1xsx s LEU 59 N -3.51 4.39 0.38 0.18 2.34 0.10 0.13 118.68 122.69 1xsx s LEU 59 Ca 0.31 0.69 0.05 0.00 0.06 0.00 0.00 54.13 55.24 1xsx s LEU 59 Cb 0.05 -2.37 -0.00 0.00 -0.56 0.00 0.00 46.19 43.31 1xsx s LEU 59 CO 0.15 0.29 0.53 0.28 -1.06 0.00 0.00 176.35 176.55 1xsx s THR 60 N -0.67 3.84 0.31 5.48 -1.32 -0.92 -4.71 115.64 117.65 1xsx s THR 60 Ca 0.19 -0.90 0.04 0.00 -1.21 0.00 0.00 61.69 59.82 1xsx s THR 60 Cb -0.14 -3.34 0.39 0.00 -1.51 0.00 0.00 72.50 67.89 1xsx s THR 60 CO 0.08 -0.16 1.59 0.07 -2.21 0.00 0.00 174.62 173.99 1xsx h LYS 61 N 0.73 0.04 -0.31 7.08 -0.00 -1.93 1.67 116.57 123.84 1xsx h LYS 61 Ca -0.45 -0.00 -0.05 0.00 -0.00 0.00 0.00 60.65 60.15 1xsx h LYS 61 Cb 1.26 -0.01 -0.02 0.00 -0.00 0.00 0.00 32.23 33.47 1xsx h LYS 61 CO 0.52 0.02 -0.01 0.87 -0.00 0.00 0.00 179.45 180.86 1xsx h LYS 62 N 0.04 0.48 -0.28 0.07 6.56 -1.90 -2.46 116.57 119.09 1xsx h LYS 62 Ca 0.62 -0.10 -0.12 0.00 -1.06 0.00 0.00 60.65 59.99 1xsx h LYS 62 Cb 1.35 -0.07 -0.00 0.00 -0.57 0.00 0.00 32.23 32.93 1xsx h LYS 62 CO -0.86 0.52 -0.29 0.78 -2.06 0.00 0.00 179.45 177.55 1xsx h GLY 63 N 0.81 0.76 0.73 3.86 0.00 0.23 -1.77 103.07 107.69 1xsx h GLY 63 Ca 0.10 -0.78 -0.01 0.00 0.00 0.00 0.00 47.33 46.64 1xsx h GLY 63 CO 0.01 0.71 -0.08 0.83 0.00 0.00 0.00 176.54 178.01 1xsx h GLU 64 N 0.44 -0.21 -0.42 4.80 5.08 -1.17 -0.60 114.58 122.50 1xsx h GLU 64 Ca 0.04 0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.50 1xsx h GLU 64 Cb 0.86 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.14 1xsx h GLU 64 CO 0.07 0.08 0.29 0.93 -1.00 0.00 0.00 179.01 179.37 1xsx h GLU 65 N -0.49 0.22 -0.08 2.33 3.07 -1.50 -0.92 114.58 117.21 1xsx h GLU 65 Ca -0.02 -0.01 -0.23 0.00 -0.50 0.00 0.00 59.36 58.60 1xsx h GLU 65 Cb 0.38 -0.05 0.01 0.00 -0.84 0.00 0.00 28.75 28.25 1xsx h GLU 65 CO 0.04 0.15 -0.86 1.25 -1.40 0.00 0.00 179.01 178.18 1xsx h LEU 66 N 0.23 0.81 -1.04 1.33 5.85 -0.99 -2.45 115.31 119.05 1xsx h LEU 66 Ca 0.19 -0.58 0.05 0.00 0.84 0.00 0.00 57.88 58.38 1xsx h LEU 66 Cb 0.46 -0.24 -0.06 0.00 0.37 0.00 0.00 40.66 41.19 1xsx h LEU 66 CO -0.04 1.37 0.64 0.25 -0.34 0.00 0.00 178.44 180.33 1xsx h LEU 67 N 0.43 1.05 -0.20 2.25 5.85 0.28 0.15 115.31 125.11 1xsx h LEU 67 Ca -0.07 -0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.59 1xsx h LEU 67 Cb 1.49 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 42.28 1xsx h LEU 67 CO 0.17 0.70 -0.09 -0.33 -0.34 0.00 0.00 178.44 178.54 1xsx h GLU 68 N 1.20 0.42 -0.49 1.25 5.08 -1.40 -1.90 114.58 118.74 1xsx h GLU 68 Ca 0.41 -0.18 0.05 0.00 -1.00 0.00 0.00 59.36 58.64 1xsx h GLU 68 Cb 0.08 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.27 1xsx h GLU 68 CO -0.14 0.70 0.23 -0.44 -1.00 0.00 0.00 179.01 178.36 1xsx h ASP 69 N 0.12 0.32 -0.99 1.42 3.32 -0.86 -0.76 116.42 118.99 1xsx h ASP 69 Ca 0.05 0.04 0.05 0.00 0.02 0.00 0.00 57.03 57.18 1xsx h ASP 69 Cb 0.57 -0.02 -0.06 0.00 0.22 0.00 0.00 39.33 40.04 1xsx h ASP 69 CO 0.03 0.22 0.64 0.40 -1.72 0.00 0.00 179.24 178.81 1xsx h ILE 70 N 0.46 1.14 0.33 0.35 2.04 -0.59 -2.17 117.51 119.07 1xsx h ILE 70 Ca 0.22 -0.42 -0.01 0.00 1.00 0.00 0.00 64.86 65.65 1xsx h ILE 70 Cb 0.16 -0.18 -0.01 0.00 -0.74 0.00 0.00 36.82 36.05 1xsx h ILE 70 CO -0.17 0.22 -0.30 -0.09 0.00 0.00 0.00 178.15 177.81 1xsx h ARG 71 N 1.21 -0.60 -0.14 2.37 2.43 -0.32 -1.89 114.38 117.44 1xsx h ARG 71 Ca 0.40 0.04 0.02 0.00 -0.81 0.00 0.00 59.98 59.63 1xsx h ARG 71 Cb 0.06 0.14 -0.04 0.00 -0.42 0.00 0.00 29.97 29.71 1xsx h ARG 71 CO -0.14 -0.40 -0.29 0.87 -1.51 0.00 0.00 179.97 178.50 1xsx h LYS 72 N -0.63 -0.25 -0.94 0.20 1.57 -1.18 0.47 116.57 115.81 1xsx h LYS 72 Ca -0.04 0.02 0.10 0.00 -1.87 0.00 0.00 60.65 58.85 1xsx h LYS 72 Cb 0.53 0.06 -0.12 0.00 0.08 0.00 0.00 32.23 32.78 1xsx h LYS 72 CO -0.02 -0.17 -0.56 0.35 -0.57 0.00 0.00 179.45 178.49 1xsx h PHE 73 N -0.26 -1.76 -0.42 -1.35 3.57 -1.38 2.00 116.94 117.34 1xsx h PHE 73 Ca 0.03 0.12 -0.01 0.00 3.53 0.00 0.00 57.97 61.64 1xsx h PHE 73 Cb 0.34 0.89 -0.02 0.00 2.79 0.00 0.00 35.95 39.95 1xsx h PHE 73 CO -0.59 -0.39 0.22 -0.97 -2.23 0.00 0.00 178.31 174.36 1xsx h ASN 74 N -0.04 0.50 0.70 0.41 -1.24 -0.91 2.78 115.58 117.79 1xsx h ASN 74 Ca 0.18 -0.03 -0.15 0.00 0.71 0.00 0.00 56.30 57.01 1xsx h ASN 74 Cb 0.45 -0.13 -0.02 0.00 0.73 0.00 0.00 38.32 39.36 1xsx h ASN 74 CO -0.91 0.42 -0.69 -0.08 -1.29 0.00 0.00 177.43 174.87 1xsx h GLU 75 N 0.57 0.00 0.02 6.67 4.81 0.61 -2.56 114.58 124.71 1xsx h GLU 75 Ca 0.15 0.00 -0.36 0.00 -0.13 0.00 0.00 59.36 59.02 1xsx h GLU 75 Cb 0.03 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.35 1xsx h GLU 75 CO -0.02 0.69 -2.20 -1.33 -0.73 0.00 0.00 179.01 175.42 1xsx n MET 76 N -3.71 0.68 -0.06 1.92 2.81 0.59 -3.54 117.12 115.81 1xsx n MET 76 Ca -0.01 0.15 -0.09 0.00 -1.81 0.00 0.00 57.70 55.94 1xsx n MET 76 Cb 0.68 -1.61 -0.02 0.00 -0.71 0.00 0.00 33.22 31.55 1xsx n MET 76 CO 0.00 0.00 0.00 -0.09 1.51 0.00 0.00 175.97 177.39 1xsx h ARG 77 N 0.01 0.30 -0.46 0.03 1.12 0.48 0.17 114.38 116.04 1xsx h ARG 77 Ca -0.48 -0.02 -0.08 0.00 -1.11 0.00 0.00 59.98 58.29 1xsx h ARG 77 Cb 2.07 -0.07 -0.02 0.00 -0.01 0.00 0.00 29.97 31.94 1xsx h ARG 77 CO 0.02 0.20 -0.03 -0.22 -3.11 0.00 0.00 179.97 176.82 1xsx h LYS 78 N 0.31 0.77 -0.52 0.20 3.64 -1.62 -2.32 116.57 117.02 1xsx h LYS 78 Ca 0.10 -0.22 -0.02 0.00 -1.27 0.00 0.00 60.65 59.24 1xsx h LYS 78 Cb -0.01 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 31.70 1xsx h LYS 78 CO -0.04 0.80 0.25 -0.97 -2.27 0.00 0.00 179.45 177.22 1xsx h ASN 79 N 0.71 0.68 0.45 4.20 -0.00 -1.42 0.02 115.58 120.23 1xsx h ASN 79 Ca 0.13 -0.13 -0.01 0.00 -0.00 0.00 0.00 56.30 56.30 1xsx h ASN 79 Cb 0.49 -0.18 -0.02 0.00 -0.00 0.00 0.00 38.32 38.61 1xsx h ASN 79 CO 0.02 0.62 -0.44 -0.03 -0.00 0.00 0.00 177.43 177.60 1xsx h MET 80 N 0.70 -0.87 -0.98 6.67 4.05 -0.20 1.01 114.93 125.31 1xsx h MET 80 Ca 0.18 0.06 0.08 0.00 -0.28 0.00 0.00 59.70 59.74 1xsx h MET 80 Cb 0.12 0.20 -0.07 0.00 -0.80 0.00 0.00 31.60 31.04 1xsx h MET 80 CO -0.02 -0.58 0.63 0.22 0.23 0.00 0.00 176.91 177.39 1xsx h ASP 81 N -0.90 0.98 0.03 1.39 1.82 -1.30 2.14 116.42 120.58 1xsx h ASP 81 Ca -0.05 0.02 -0.00 0.00 -0.39 0.00 0.00 57.03 56.61 1xsx h ASP 81 Cb 0.79 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 40.61 1xsx h ASP 81 CO -0.06 0.60 -0.01 -0.61 -1.61 0.00 0.00 179.24 177.55 1xsx h GLN 82 N 1.10 -0.04 -0.31 0.28 5.75 -0.27 0.11 115.11 121.73 1xsx h GLN 82 Ca 0.44 0.00 -0.02 0.00 -0.15 0.00 0.00 58.65 58.92 1xsx h GLN 82 Cb 0.26 0.01 -0.01 0.00 1.07 0.00 0.00 27.48 28.80 1xsx h GLN 82 CO -0.19 0.11 0.12 -0.07 -2.65 0.00 0.00 178.83 176.15 1xsx h LEU 83 N -0.18 0.43 -0.80 -2.39 3.38 0.23 -2.09 115.31 113.89 1xsx h LEU 83 Ca -0.00 -0.17 0.17 0.00 0.09 0.00 0.00 57.88 57.96 1xsx h LEU 83 Cb 0.16 -0.11 -0.10 0.00 0.09 0.00 0.00 40.66 40.70 1xsx h LEU 83 CO 0.01 0.48 0.32 0.50 0.09 0.00 0.00 178.44 179.84 1xsx h LYS 84 N 0.35 0.42 -0.33 1.13 3.64 0.38 0.41 116.57 122.56 1xsx h LYS 84 Ca 0.10 -0.03 -0.05 0.00 -1.27 0.00 0.00 60.65 59.41 1xsx h LYS 84 Cb 0.19 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 31.90 1xsx h LYS 84 CO -0.01 0.28 0.00 1.49 -2.27 0.00 0.00 179.45 178.94 1xsx h GLU 85 N 0.43 0.51 -0.58 1.90 4.81 -0.41 -1.76 114.58 119.48 1xsx h GLU 85 Ca 0.46 -0.11 -0.04 0.00 -0.13 0.00 0.00 59.36 59.54 1xsx h GLU 85 Cb 0.75 -0.08 -0.03 0.00 0.63 0.00 0.00 28.75 30.03 1xsx h GLU 85 CO -0.45 0.54 0.20 -0.22 -0.73 0.00 0.00 179.01 178.35 1xsx h LYS 86 N 0.49 0.86 -0.05 1.92 3.64 0.43 -0.83 116.57 123.03 1xsx h LYS 86 Ca 0.11 -0.15 -0.01 0.00 -1.27 0.00 0.00 60.65 59.33 1xsx h LYS 86 Cb 0.32 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 31.99 1xsx h LYS 86 CO 0.01 0.73 0.01 0.82 -2.27 0.00 0.00 179.45 178.75 1xsx h ILE 87 N 0.84 1.20 -0.19 2.00 2.04 -0.47 -2.43 117.51 120.50 1xsx h ILE 87 Ca 0.20 -0.61 -0.02 0.00 1.00 0.00 0.00 64.86 65.43 1xsx h ILE 87 Cb 0.21 1.52 -0.01 0.00 -0.74 0.00 0.00 36.82 37.79 1xsx h ILE 87 CO -0.01 0.17 0.04 0.78 0.00 0.00 0.00 178.15 179.13 1xsx h ASN 88 N -0.15 0.24 0.64 1.72 2.35 -1.15 0.42 115.58 119.65 1xsx h ASN 88 Ca 0.02 -0.02 -0.03 0.00 -0.55 0.00 0.00 56.30 55.71 1xsx h ASN 88 Cb 0.26 -0.06 0.01 0.00 0.05 0.00 0.00 38.32 38.57 1xsx h ASN 88 CO 0.00 0.26 -0.31 0.77 -1.65 0.00 0.00 177.43 176.50 1xsx h SER 89 N 0.27 -0.73 -0.21 5.81 4.64 -0.78 1.03 113.55 123.58 1xsx h SER 89 Ca 0.07 -0.00 -0.17 0.00 -0.47 0.00 0.00 61.79 61.22 1xsx h SER 89 Cb 0.12 0.19 0.00 0.00 -0.31 0.00 0.00 62.40 62.40 1xsx h SER 89 CO -0.00 -0.36 -0.53 0.58 -0.87 0.00 0.00 176.83 175.65 1xsx h VAL 90 N -1.17 1.31 0.00 0.95 2.07 -1.42 -2.26 116.25 115.74 1xsx h VAL 90 Ca -0.09 -1.75 0.00 0.00 0.82 0.00 0.00 66.70 65.69 1xsx h VAL 90 Cb 0.69 1.85 0.00 0.00 -1.52 0.00 0.00 31.29 32.31 1xsx h VAL 90 CO 0.15 0.55 0.00 -0.11 0.02 0.00 0.00 177.57 178.18 1xsx n LEU 91 N -4.11 0.07 0.00 2.57 0.00 0.13 -4.82 117.00 110.84 1xsx n LEU 91 Ca -0.06 0.51 0.00 0.00 0.00 0.00 0.00 56.01 56.46 1xsx n LEU 91 Cb 0.61 -0.49 0.00 0.00 0.00 0.00 0.00 43.42 43.54 1xsx n LEU 91 CO 0.49 -0.13 0.00 -1.20 0.00 0.00 0.00 177.39 176.54 1xsx n SER 92 N -1.57 0.00 0.00 1.96 7.64 0.35 -4.53 113.62 117.48 1xsx n SER 92 Ca 0.05 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.93 1xsx n SER 92 Cb 0.27 -0.08 0.00 0.00 -1.01 0.00 0.00 64.21 63.39 1xsx n SER 92 CO 0.00 0.00 0.00 -0.38 -3.01 0.00 0.00 175.04 171.65 1xsx n ILE 93 N -0.16 0.00 0.00 0.44 2.08 -1.19 -0.78 119.36 119.76 1xsx n ILE 93 Ca 0.00 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.31 1xsx n ILE 93 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 39.64 38.89 1xsx n ILE 93 CO 0.00 0.00 0.00 -1.14 0.56 0.00 0.00 176.55 175.97 1xsx n ARG 94 N 0.00 0.86 -0.05 0.38 3.00 -1.26 -5.18 116.66 114.40 1xsx n ARG 94 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 1xsx n ARG 94 Cb 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 32.46 32.39 1xsx n ARG 94 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.63 178.57