#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu h GLU 2015N 0.00 0.00 -2.56 2.12 4.57 -1.97 -3.47 114.58 113.27 2npu h GLU 2015Ca 0.00 0.00 -0.10 0.00 -1.18 0.00 0.00 59.36 58.08 2npu h GLU 2015Cb 0.00 0.00 -0.22 0.00 -0.16 0.00 0.00 28.75 28.37 2npu h GLU 2015CO 0.00 0.22 -0.11 -1.17 -1.18 0.00 0.00 179.01 176.76 2npu s LEU 2016N -5.77 0.15 0.97 1.64 1.98 -1.26 -5.15 118.68 111.24 2npu s LEU 2016Ca -0.01 0.74 -0.15 0.00 -2.89 0.00 0.00 54.13 51.82 2npu s LEU 2016Cb 0.09 1.74 -0.07 0.00 0.66 0.00 0.00 46.19 48.61 2npu s LEU 2016CO 0.79 -0.31 -0.27 0.00 -1.89 0.00 0.00 176.35 174.66 2npu n ILE 2017N 2.13 0.04 -4.11 6.68 3.06 -1.26 -4.95 119.36 120.95 2npu n ILE 2017Ca -0.16 -0.37 -0.34 0.00 -2.50 0.00 0.00 62.75 59.37 2npu n ILE 2017Cb 0.56 -0.27 -0.14 0.00 0.54 0.00 0.00 39.64 40.34 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 -2.50 0.00 0.00 176.55 173.92 2npu s ARG 2018N -2.67 3.41 0.07 9.51 1.81 -1.26 -5.06 118.95 124.75 2npu s ARG 2018Ca 0.48 -0.63 -0.36 0.00 -1.72 0.00 0.00 55.73 53.50 2npu s ARG 2018Cb -0.20 -2.93 -0.19 0.00 -0.45 0.00 0.00 34.95 31.18 2npu s ARG 2018CO 0.76 -0.08 0.88 1.55 -0.68 0.00 0.00 175.30 177.73 2npu n VAL 2019N 4.45 0.67 0.04 3.52 3.14 -1.26 -4.85 118.33 124.04 2npu n VAL 2019Ca -0.18 -0.17 -0.16 0.00 -2.96 0.00 0.00 64.34 60.87 2npu n VAL 2019Cb 0.51 0.00 -0.06 0.00 -1.06 0.00 0.00 33.84 33.24 2npu n VAL 2019CO 0.00 0.00 0.00 1.55 -6.46 0.00 0.00 176.83 171.92 2npu h PRO 2020N 2.32 0.57 -4.23 1.45 0.13 -2.01 -3.40 132.00 126.83 2npu h PRO 2020Ca -0.43 -0.56 -0.73 0.00 -0.87 0.00 0.00 66.00 63.41 2npu h PRO 2020Cb 1.43 0.15 -0.29 0.00 0.13 0.00 0.00 31.00 32.41 2npu h PRO 2020CO 0.62 1.18 -0.36 0.96 -0.23 0.00 0.00 178.00 180.17 2npu s ILE 2021N -3.43 4.29 -0.21 -3.56 -5.25 -1.26 -4.77 121.20 107.00 2npu s ILE 2021Ca -0.08 -1.88 -0.36 0.00 -0.99 0.00 0.00 60.65 57.34 2npu s ILE 2021Cb 0.08 -3.81 0.15 0.00 2.95 0.00 0.00 42.46 41.84 2npu s ILE 2021CO 0.89 -0.80 1.39 -0.22 -1.79 0.00 0.00 174.94 174.40 2npu s LEU 2022N 1.23 -0.02 0.14 0.37 1.98 -1.26 -4.99 118.68 116.13 2npu s LEU 2022Ca 0.07 -0.01 -0.18 0.00 -2.89 0.00 0.00 54.13 51.12 2npu s LEU 2022Cb -0.25 1.07 0.00 0.00 0.66 0.00 0.00 46.19 47.66 2npu s LEU 2022CO -0.01 -0.04 1.75 -0.50 -1.89 0.00 0.00 176.35 175.65 2npu h TRP 2023N 2.00 0.15 -1.21 5.38 4.06 -1.94 0.10 115.95 124.48 2npu h TRP 2023Ca -0.13 0.01 0.35 0.00 2.06 0.00 0.00 58.89 61.18 2npu h TRP 2023Cb 1.15 -0.03 -0.05 0.00 -1.00 0.00 0.00 29.16 29.23 2npu h TRP 2023CO 0.30 0.06 0.87 0.45 -3.56 0.00 0.00 178.44 176.56 2npu h HIS 2024N 0.20 0.05 -0.08 0.49 3.86 -1.95 1.81 115.15 119.53 2npu h HIS 2024Ca 0.12 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.22 2npu h HIS 2024Cb 0.09 -0.01 -0.01 0.00 1.06 0.00 0.00 27.41 28.54 2npu h HIS 2024CO -0.14 0.00 -0.46 1.49 0.86 0.00 0.00 177.93 179.68 2npu h GLU 2025N 0.02 0.20 -0.30 2.45 4.57 -1.02 -1.71 114.58 118.80 2npu h GLU 2025Ca 0.59 -0.10 -0.18 0.00 -1.18 0.00 0.00 59.36 58.49 2npu h GLU 2025Cb 2.29 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 30.88 2npu h GLU 2025CO -0.03 0.62 -0.52 1.98 -1.18 0.00 0.00 179.01 179.89 2npu h MET 2026N 0.16 0.85 0.07 1.92 1.85 0.29 -1.21 114.93 118.87 2npu h MET 2026Ca 0.01 -0.52 -0.00 0.00 -0.61 0.00 0.00 59.70 58.58 2npu h MET 2026Cb 0.88 0.05 0.00 0.00 0.43 0.00 0.00 31.60 32.96 2npu h MET 2026CO 0.07 1.16 -0.03 -1.49 -0.40 0.00 0.00 176.91 176.21 2npu h TRP 2027N 0.66 -0.09 -0.09 1.39 4.06 -1.23 2.21 115.95 122.86 2npu h TRP 2027Ca 0.02 -0.00 0.04 0.00 2.06 0.00 0.00 58.89 61.01 2npu h TRP 2027Cb 1.11 0.03 -0.05 0.00 -1.00 0.00 0.00 29.16 29.25 2npu h TRP 2027CO 0.07 0.19 -0.27 1.12 -3.56 0.00 0.00 178.44 175.99 2npu h HIS 2028N -0.37 -0.72 -0.35 0.49 2.07 -1.31 0.52 115.15 115.48 2npu h HIS 2028Ca -0.01 0.03 -0.08 0.00 -2.85 0.00 0.00 60.37 57.46 2npu h HIS 2028Cb 0.32 0.33 -0.01 0.00 2.57 0.00 0.00 27.41 30.62 2npu h HIS 2028CO 0.02 -0.35 -0.08 0.93 -3.07 0.00 0.00 177.93 175.38 2npu h GLU 2029N -0.36 0.68 0.19 5.12 4.39 -1.14 0.25 114.58 123.70 2npu h GLU 2029Ca 0.09 -0.25 -0.00 0.00 0.34 0.00 0.00 59.36 59.53 2npu h GLU 2029Cb 0.49 -0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.08 2npu h GLU 2029CO -0.29 0.83 -0.25 0.78 -1.16 0.00 0.00 179.01 178.92 2npu h GLY 2030N 0.47 -1.04 1.70 -3.84 0.00 0.43 -0.95 103.07 99.84 2npu h GLY 2030Ca 0.09 0.48 0.04 0.00 0.00 0.00 0.00 47.33 47.94 2npu h GLY 2030CO 0.03 -0.33 0.12 -2.00 0.00 0.00 0.00 176.54 174.36 2npu h LEU 2031N -0.45 0.07 -0.23 3.11 5.85 -0.04 0.29 115.31 123.90 2npu h LEU 2031Ca -0.02 -0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.75 2npu h LEU 2031Cb 0.41 -0.02 -0.05 0.00 0.37 0.00 0.00 40.66 41.37 2npu h LEU 2031CO -0.06 0.05 -0.12 -0.33 -0.34 0.00 0.00 178.44 177.64 2npu h GLU 2032N 0.08 -0.09 0.04 1.25 5.08 -0.05 1.55 114.58 122.45 2npu h GLU 2032Ca 0.08 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.44 2npu h GLU 2032Cb 0.22 0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.49 2npu h GLU 2032CO -0.01 -0.06 -0.02 1.49 -1.00 0.00 0.00 179.01 179.42 2npu h GLU 2033N -0.09 -0.05 -0.76 2.33 4.81 -0.33 0.27 114.58 120.75 2npu h GLU 2033Ca 0.13 0.00 0.14 0.00 -0.13 0.00 0.00 59.36 59.49 2npu h GLU 2033Cb 0.28 0.01 -0.09 0.00 0.63 0.00 0.00 28.75 29.58 2npu h GLU 2033CO -0.29 0.60 0.33 0.00 -0.73 0.00 0.00 179.01 178.92 2npu h ALA 2034N 0.04 1.09 0.05 2.92 0.00 -0.84 0.76 119.26 123.28 2npu h ALA 2034Ca -0.01 0.10 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 2npu h ALA 2034Cb 0.68 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.52 2npu h ALA 2034CO 0.01 -0.17 -0.02 0.66 0.00 0.00 0.00 179.25 179.73 2npu h SER 2035N 0.50 -0.06 -0.47 0.00 4.64 0.22 0.19 113.55 118.57 2npu h SER 2035Ca 0.41 -0.54 0.09 0.00 -0.47 0.00 0.00 61.79 61.29 2npu h SER 2035Cb 0.60 0.01 -0.09 0.00 -0.31 0.00 0.00 62.40 62.61 2npu h SER 2035CO -0.38 0.54 -0.12 0.03 -0.87 0.00 0.00 176.83 176.03 2npu h ARG 2036N -0.68 -0.00 -0.25 4.77 3.08 0.30 1.25 114.38 122.84 2npu h ARG 2036Ca -0.01 0.00 -0.06 0.00 0.07 0.00 0.00 59.98 59.98 2npu h ARG 2036Cb 0.59 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.63 2npu h ARG 2036CO 0.01 -0.00 -0.09 1.37 -1.07 0.00 0.00 179.97 180.19 2npu h LEU 2037N -0.00 0.51 -0.16 3.04 8.10 0.46 1.51 115.31 128.78 2npu h LEU 2037Ca 0.23 -0.39 0.04 0.00 0.11 0.00 0.00 57.88 57.87 2npu h LEU 2037Cb 0.35 -0.14 -0.04 0.00 -0.44 0.00 0.00 40.66 40.39 2npu h LEU 2037CO -0.49 0.79 -0.07 0.22 -4.11 0.00 0.00 178.44 174.77 2npu h TYR 2038N 0.24 -0.17 0.01 0.17 3.20 0.69 2.34 116.97 123.45 2npu h TYR 2038Ca 0.06 0.02 -0.12 0.00 3.14 0.00 0.00 58.73 61.83 2npu h TYR 2038Cb 0.58 0.10 0.01 0.00 1.54 0.00 0.00 36.73 38.96 2npu h TYR 2038CO 0.06 -0.12 -0.47 0.74 -1.64 0.00 0.00 178.16 176.73 2npu h PHE 2039N -0.06 0.45 0.00 -3.82 0.04 0.15 -2.53 116.94 111.17 2npu h PHE 2039Ca 0.09 -0.25 0.00 0.00 2.80 0.00 0.00 57.97 60.60 2npu h PHE 2039Cb 0.18 -0.05 0.00 0.00 2.20 0.00 0.00 35.95 38.29 2npu h PHE 2039CO -0.22 1.08 0.00 0.41 -0.60 0.00 0.00 178.31 178.99 2npu n GLY 2040N 1.14 -0.18 0.30 -1.45 0.00 0.52 -4.21 105.19 101.30 2npu n GLY 2040Ca -0.10 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.01 2npu n GLY 2040CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2npu h GLU 2041N 0.00 0.37 0.00 1.61 4.57 0.32 -3.45 114.58 118.00 2npu h GLU 2041Ca 0.00 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.16 2npu h GLU 2041Cb 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 28.75 28.51 2npu h GLU 2041CO 0.00 0.25 0.00 -2.13 -1.18 0.00 0.00 179.01 175.95 2npu n ARG 2042N -5.06 0.00 -4.31 1.92 3.00 0.52 -4.96 116.66 107.76 2npu n ARG 2042Ca 0.18 0.06 -0.34 0.00 -0.00 0.00 0.00 57.85 57.75 2npu n ARG 2042Cb 0.54 -2.17 -0.14 0.00 0.00 0.00 0.00 32.46 30.70 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.63 176.83 2npu s ASN 2043N -2.12 4.27 0.20 6.15 -0.87 -1.22 -4.97 114.94 116.38 2npu s ASN 2043Ca 0.00 -0.32 0.13 0.00 -1.57 0.00 0.00 52.86 51.10 2npu s ASN 2043Cb 0.00 -1.70 -0.04 0.00 -0.02 0.00 0.00 41.25 39.49 2npu s ASN 2043CO 0.00 0.08 1.28 -0.37 -2.57 0.00 0.00 177.10 175.53 2npu h VAL 2044N 5.50 0.99 -1.00 1.60 -1.51 -1.90 -3.26 116.25 116.66 2npu h VAL 2044Ca -0.34 -2.47 0.21 0.00 -1.23 0.00 0.00 66.70 62.88 2npu h VAL 2044Cb 1.18 2.46 -0.11 0.00 -2.13 0.00 0.00 31.29 32.69 2npu h VAL 2044CO 0.59 0.57 0.61 0.07 -1.23 0.00 0.00 177.57 178.18 2npu h LYS 2045N 0.00 0.64 0.19 5.19 -0.00 -1.99 0.02 116.57 120.62 2npu h LYS 2045Ca -0.04 -0.04 -0.01 0.00 -0.00 0.00 0.00 60.65 60.56 2npu h LYS 2045Cb 1.52 -0.14 0.00 0.00 -0.00 0.00 0.00 32.23 33.61 2npu h LYS 2045CO 0.08 0.42 -0.09 0.78 -0.00 0.00 0.00 179.45 180.63 2npu h GLY 2046N 0.66 -0.27 0.27 0.07 0.00 -1.94 -0.49 103.07 101.35 2npu h GLY 2046Ca 0.59 0.10 0.15 0.00 0.00 0.00 0.00 47.33 48.18 2npu h GLY 2046CO -0.39 -0.10 0.53 1.98 0.00 0.00 0.00 176.54 178.56 2npu h MET 2047N -0.35 0.72 -0.42 4.80 1.85 -1.19 0.32 114.93 120.66 2npu h MET 2047Ca -0.03 -0.04 -0.12 0.00 -0.61 0.00 0.00 59.70 58.90 2npu h MET 2047Cb 0.27 -0.16 -0.01 0.00 0.43 0.00 0.00 31.60 32.12 2npu h MET 2047CO 0.04 0.48 -0.20 0.74 -0.40 0.00 0.00 176.91 177.57 2npu h PHE 2048N 0.75 0.94 0.00 1.39 0.04 -0.97 -1.31 116.94 117.79 2npu h PHE 2048Ca 0.50 -0.21 0.00 0.00 2.80 0.00 0.00 57.97 61.06 2npu h PHE 2048Cb 0.67 -0.23 0.00 0.00 2.20 0.00 0.00 35.95 38.59 2npu h PHE 2048CO -0.05 0.96 0.00 0.93 -0.60 0.00 0.00 178.31 179.55 2npu h GLU 2049N 0.73 0.00 0.09 1.51 5.08 0.73 0.31 114.58 123.02 2npu h GLU 2049Ca 0.10 0.00 -0.21 0.00 -1.00 0.00 0.00 59.36 58.25 2npu h GLU 2049Cb 0.73 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.98 2npu h GLU 2049CO 0.06 0.00 -1.04 0.28 -1.00 0.00 0.00 179.01 177.31 2npu h VAL 2050N 0.00 1.25 0.00 3.13 2.07 0.12 -3.34 116.25 119.48 2npu h VAL 2050Ca 0.00 -2.40 -0.18 0.00 0.82 0.00 0.00 66.70 64.94 2npu h VAL 2050Cb 0.57 2.88 0.01 0.00 -1.52 0.00 0.00 31.29 33.24 2npu h VAL 2050CO 0.00 0.65 -0.68 -0.07 0.02 0.00 0.00 177.57 177.48 2npu h LEU 2051N -0.51 0.60 -0.76 2.57 4.07 -1.20 -2.32 115.31 117.77 2npu h LEU 2051Ca -0.22 -0.76 0.09 0.00 0.08 0.00 0.00 57.88 57.07 2npu h LEU 2051Cb 1.57 -0.18 -0.11 0.00 1.08 0.00 0.00 40.66 43.02 2npu h LEU 2051CO 0.04 1.28 -0.37 -0.62 -1.08 0.00 0.00 178.44 177.69 2npu n GLU 2052N -4.15 -0.25 -0.02 1.13 1.02 0.11 0.22 120.64 118.69 2npu n GLU 2052Ca -0.10 1.16 -0.16 0.00 -0.02 0.00 0.00 57.16 58.03 2npu n GLU 2052Cb 0.71 -1.71 -0.11 0.00 -0.02 0.00 0.00 31.44 30.32 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 2npu h PRO 2053N 0.00 0.29 -0.22 3.49 0.13 -1.68 -1.58 132.00 132.44 2npu h PRO 2053Ca 0.19 -0.28 0.05 0.00 -0.87 0.00 0.00 66.00 65.09 2npu h PRO 2053Cb 0.38 0.07 -0.07 0.00 0.13 0.00 0.00 31.00 31.51 2npu h PRO 2053CO -0.73 0.97 -0.38 -0.07 -0.23 0.00 0.00 178.00 177.55 2npu h LEU 2054N -0.27 -1.22 0.26 1.56 4.07 -0.15 1.33 115.31 120.89 2npu h LEU 2054Ca -0.04 0.18 -0.01 0.00 0.08 0.00 0.00 57.88 58.09 2npu h LEU 2054Cb 1.08 0.52 0.00 0.00 1.08 0.00 0.00 40.66 43.34 2npu h LEU 2054CO 0.07 -0.38 -0.12 0.45 -1.08 0.00 0.00 178.44 177.38 2npu h HIS 2055N -0.40 -0.32 -0.47 1.13 3.86 0.27 -1.96 115.15 117.25 2npu h HIS 2055Ca 0.11 -0.01 0.10 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.59 0.11 -0.09 0.00 1.06 0.00 0.00 27.41 29.07 2npu h HIS 2055CO -0.50 -0.19 -0.17 0.00 0.86 0.00 0.00 177.93 177.93 2npu h ALA 2056N 0.39 0.21 -1.00 2.45 0.00 -0.47 0.30 119.26 121.13 2npu h ALA 2056Ca -0.04 0.17 0.18 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2056Cb 0.27 0.46 -0.10 0.00 0.00 0.00 0.00 17.79 18.42 2npu h ALA 2056CO 0.06 -0.51 0.62 0.00 0.00 0.00 0.00 179.25 179.42 2npu h MET 2057N -0.07 0.77 0.00 0.00 3.00 0.20 0.52 114.93 119.36 2npu h MET 2057Ca 0.23 -0.05 -0.08 0.00 0.00 0.00 0.00 59.70 59.80 2npu h MET 2057Cb 0.42 -0.17 -0.01 0.00 0.00 0.00 0.00 31.60 31.83 2npu h MET 2057CO -0.52 0.51 -0.39 0.52 0.00 0.00 0.00 176.91 177.03 2npu h MET 2058N 0.80 0.00 0.07 -0.10 2.86 0.20 0.48 114.93 119.24 2npu h MET 2058Ca 0.57 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 58.20 2npu h MET 2058Cb 0.84 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.50 2npu h MET 2058CO -0.36 0.39 -0.03 0.93 1.06 0.00 0.00 176.91 178.90 2npu h GLU 2059N 0.00 -0.09 0.00 1.72 5.08 0.28 -3.02 114.58 118.54 2npu h GLU 2059Ca -0.00 0.01 -0.06 0.00 -1.00 0.00 0.00 59.36 58.30 2npu h GLU 2059Cb 0.97 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.24 2npu h GLU 2059CO 0.05 -0.06 -0.29 0.07 -1.00 0.00 0.00 179.01 177.78 2npu h ARG 2060N -0.68 0.00 -2.98 2.33 0.11 -0.51 -3.36 114.38 109.30 2npu h ARG 2060Ca -0.01 0.00 -0.60 0.00 0.10 0.00 0.00 59.98 59.47 2npu h ARG 2060Cb 0.07 0.00 -0.40 0.00 1.11 0.00 0.00 29.97 30.76 2npu h ARG 2060CO 0.02 0.29 -0.76 0.20 0.10 0.00 0.00 179.97 179.81 2npu s GLY 2061N -4.28 1.46 0.00 0.08 0.00 0.17 -5.05 107.32 99.69 2npu s GLY 2061Ca -0.02 -2.36 0.00 0.00 0.00 0.00 0.00 44.72 42.34 2npu s GLY 2061CO 0.67 1.65 0.00 -1.55 0.00 0.00 0.00 173.10 173.86 2npu n PRO 2062N 3.79 0.00 0.00 2.90 -0.04 -1.14 -3.55 135.00 136.96 2npu n PRO 2062Ca 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 2npu n PRO 2062Cb 0.36 -0.05 0.00 0.00 -0.04 0.00 0.00 33.50 33.77 2npu n PRO 2062CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 2npu n GLN 2063N 0.00 0.00 -3.83 0.54 -0.06 -1.26 -4.92 117.38 107.85 2npu n GLN 2063Ca 0.00 0.00 -0.06 0.00 -2.00 0.00 0.00 57.00 54.94 2npu n GLN 2063Cb 0.00 0.00 0.02 0.00 -4.06 0.00 0.00 30.24 26.20 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 -0.20 0.00 0.00 177.06 176.78 2npu s THR 2064N 0.00 0.00 0.57 1.69 -1.32 -1.26 -4.99 115.64 110.34 2npu s THR 2064Ca 0.00 -0.83 0.26 0.00 -1.21 0.00 0.00 61.69 59.92 2npu s THR 2064Cb 0.00 -2.74 0.34 0.00 -1.51 0.00 0.00 72.50 68.59 2npu s THR 2064CO 0.00 0.00 2.17 0.25 -2.21 0.00 0.00 174.62 174.83 2npu h LEU 2065N 2.00 0.00 0.17 9.08 7.12 -2.02 0.33 115.31 132.00 2npu h LEU 2065Ca -0.29 0.00 -0.01 0.00 0.13 0.00 0.00 57.88 57.71 2npu h LEU 2065Cb 1.24 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.37 2npu h LEU 2065CO 0.36 0.00 -0.08 0.50 -0.13 0.00 0.00 178.44 179.09 2npu h LYS 2066N 0.00 -0.22 0.00 1.25 3.64 -2.02 -2.97 116.57 116.24 2npu h LYS 2066Ca 0.04 0.02 -0.03 0.00 -1.27 0.00 0.00 60.65 59.40 2npu h LYS 2066Cb 0.21 0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 32.07 2npu h LYS 2066CO -0.00 0.14 -0.17 0.93 -2.27 0.00 0.00 179.45 178.09 2npu h GLU 2067N -0.63 0.00 -0.34 1.90 4.39 -1.67 -2.55 114.58 115.67 2npu h GLU 2067Ca -0.02 0.00 0.10 0.00 0.34 0.00 0.00 59.36 59.78 2npu h GLU 2067Cb 0.46 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.10 2npu h GLU 2067CO 0.04 0.17 0.32 1.15 -1.16 0.00 0.00 179.01 179.52 2npu h THR 2068N 0.00 0.52 -0.04 1.13 2.02 -0.21 0.39 112.91 116.72 2npu h THR 2068Ca -0.00 0.00 -0.18 0.00 0.77 0.00 0.00 66.41 67.00 2npu h THR 2068Cb 0.57 0.76 -0.01 0.00 -1.74 0.00 0.00 68.15 67.72 2npu h THR 2068CO 0.02 0.00 -0.76 -1.28 0.37 0.00 0.00 175.52 173.87 2npu h SER 2069N 0.00 0.36 0.14 4.18 0.87 -1.49 -2.48 113.55 115.12 2npu h SER 2069Ca 0.16 -0.25 -0.01 0.00 -1.23 0.00 0.00 61.79 60.47 2npu h SER 2069Cb 0.80 -0.11 0.00 0.00 -0.44 0.00 0.00 62.40 62.65 2npu h SER 2069CO -0.00 0.99 -0.07 0.15 -0.53 0.00 0.00 176.83 177.37 2npu h PHE 2070N 0.19 -0.17 -0.60 2.24 3.57 -0.42 0.08 116.94 121.83 2npu h PHE 2070Ca -0.03 -0.00 0.14 0.00 3.53 0.00 0.00 57.97 61.61 2npu h PHE 2070Cb 1.33 0.06 -0.03 0.00 2.79 0.00 0.00 35.95 40.10 2npu h PHE 2070CO 0.03 0.30 0.42 -0.97 -2.23 0.00 0.00 178.31 175.86 2npu h ASN 2071N -0.80 0.16 0.03 0.41 -0.73 -1.27 0.14 115.58 113.52 2npu h ASN 2071Ca -0.02 0.01 -0.24 0.00 1.87 0.00 0.00 56.30 57.92 2npu h ASN 2071Cb 0.54 -0.02 0.02 0.00 0.27 0.00 0.00 38.32 39.13 2npu h ASN 2071CO 0.03 0.09 -0.97 1.56 -0.37 0.00 0.00 177.43 177.76 2npu h GLN 2072N 0.17 0.60 -0.96 6.67 1.08 -1.40 1.21 115.11 122.48 2npu h GLN 2072Ca 0.29 -0.69 0.01 0.00 -1.45 0.00 0.00 58.65 56.81 2npu h GLN 2072Cb 0.90 0.21 -0.05 0.00 -0.05 0.00 0.00 27.48 28.49 2npu h GLN 2072CO -0.05 1.28 0.64 0.00 -0.95 0.00 0.00 178.83 179.76 2npu h ALA 2073N 0.34 1.22 0.00 3.87 0.00 0.12 -2.25 119.26 122.56 2npu h ALA 2073Ca -0.13 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.71 2npu h ALA 2073Cb 1.65 -0.39 0.00 0.00 0.00 0.00 0.00 17.79 19.05 2npu h ALA 2073CO 0.19 0.62 -1.12 0.66 0.00 0.00 0.00 179.25 179.59 2npu n TYR 2074N -4.41 0.82 -0.26 0.00 4.02 0.25 -4.31 117.16 113.27 2npu n TYR 2074Ca 0.11 0.24 0.07 0.00 -0.01 0.00 0.00 57.90 58.31 2npu n TYR 2074Cb 0.01 -0.88 0.14 0.00 -0.02 0.00 0.00 39.34 38.59 2npu n TYR 2074CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 2npu n GLY 2075N 1.20 -1.17 0.17 2.72 0.00 0.42 0.18 105.19 108.71 2npu n GLY 2075Ca -0.00 0.77 -0.15 0.00 0.00 0.00 0.00 46.02 46.63 2npu n GLY 2075CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2npu h ARG 2076N 0.00 0.53 0.28 1.61 2.43 -1.75 -1.41 114.38 116.07 2npu h ARG 2076Ca 0.39 -0.40 -0.01 0.00 -0.81 0.00 0.00 59.98 59.14 2npu h ARG 2076Cb 0.67 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.29 2npu h ARG 2076CO -0.74 1.03 -0.22 -0.44 -1.51 0.00 0.00 179.97 178.08 2npu h ASP 2077N 0.15 -0.59 -0.84 -3.80 5.19 0.18 -0.19 116.42 116.51 2npu h ASP 2077Ca -0.02 0.04 0.20 0.00 -0.62 0.00 0.00 57.03 56.63 2npu h ASP 2077Cb 1.09 0.19 -0.05 0.00 0.18 0.00 0.00 39.33 40.73 2npu h ASP 2077CO 0.10 -0.31 0.57 -0.07 -3.12 0.00 0.00 179.24 176.40 2npu h LEU 2078N -0.49 0.30 -0.36 1.55 3.38 0.39 0.84 115.31 120.93 2npu h LEU 2078Ca -0.04 0.03 0.03 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2078Cb 0.41 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 41.09 2npu h LEU 2078CO 0.00 0.13 0.15 0.24 0.09 0.00 0.00 178.44 179.06 2npu h MET 2079N 0.31 0.31 0.46 1.13 2.86 -0.40 1.72 114.93 121.32 2npu h MET 2079Ca 0.42 -0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 58.02 2npu h MET 2079Cb 1.18 -0.07 0.00 0.00 0.06 0.00 0.00 31.60 32.77 2npu h MET 2079CO -0.12 0.21 -0.22 1.49 1.06 0.00 0.00 176.91 179.32 2npu h GLU 2080N 0.32 -0.59 -0.86 1.72 4.81 0.91 0.14 114.58 121.03 2npu h GLU 2080Ca 0.16 0.04 0.06 0.00 -0.13 0.00 0.00 59.36 59.49 2npu h GLU 2080Cb 0.10 0.13 -0.06 0.00 0.63 0.00 0.00 28.75 29.55 2npu h GLU 2080CO -0.13 -0.29 0.53 0.00 -0.73 0.00 0.00 179.01 178.39 2npu h ALA 2081N -0.60 1.19 -0.44 2.92 0.00 -1.19 0.36 119.26 121.50 2npu h ALA 2081Ca -0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 2npu h ALA 2081Cb 0.58 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 2npu h ALA 2081CO 0.10 0.27 0.17 0.37 0.00 0.00 0.00 179.25 180.17 2npu h GLN 2082N 0.97 0.63 -0.40 0.00 5.75 0.27 0.12 115.11 122.44 2npu h GLN 2082Ca 0.38 -0.08 -0.11 0.00 -0.15 0.00 0.00 58.65 58.68 2npu h GLN 2082Cb 0.19 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 28.60 2npu h GLN 2082CO -0.18 0.52 -0.20 1.49 -2.65 0.00 0.00 178.83 177.81 2npu h GLU 2083N 0.62 0.77 0.00 1.69 4.81 0.11 -1.21 114.58 121.38 2npu h GLU 2083Ca 0.15 -0.30 -0.02 0.00 -0.13 0.00 0.00 59.36 59.06 2npu h GLU 2083Cb 0.13 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.47 2npu h GLU 2083CO -0.01 0.91 -0.08 -1.49 -0.73 0.00 0.00 179.01 177.61 2npu h TRP 2084N 0.68 0.00 0.46 0.92 4.06 -0.38 0.50 115.95 122.19 2npu h TRP 2084Ca 0.10 0.00 -0.02 0.00 2.06 0.00 0.00 58.89 61.03 2npu h TRP 2084Cb 0.71 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.87 2npu h TRP 2084CO 0.04 0.08 -0.22 0.00 -3.56 0.00 0.00 178.44 174.78 2npu h ARG 2086N -1.13 0.00 -0.24 0.00 0.11 -1.28 -1.42 114.38 110.42 2npu h ARG 2086Ca -0.06 0.00 -0.13 0.00 0.10 0.00 0.00 59.98 59.89 2npu h ARG 2086Cb 0.47 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.54 2npu h ARG 2086CO 0.10 0.23 -0.39 -0.22 0.10 0.00 0.00 179.97 179.79 2npu h LYS 2087N 0.00 0.55 -0.06 0.08 3.11 -0.90 -0.65 116.57 118.70 2npu h LYS 2087Ca -0.00 -0.27 -0.08 0.00 -2.81 0.00 0.00 60.65 57.48 2npu h LYS 2087Cb 0.49 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.73 2npu h LYS 2087CO 0.03 0.85 -0.28 -0.92 -2.81 0.00 0.00 179.45 176.32 2npu h TYR 2088N 0.45 0.40 -0.32 1.91 3.20 -0.35 1.31 116.97 123.58 2npu h TYR 2088Ca 0.04 -0.17 -0.04 0.00 3.14 0.00 0.00 58.73 61.70 2npu h TYR 2088Cb 0.89 -0.06 -0.02 0.00 1.54 0.00 0.00 36.73 39.07 2npu h TYR 2088CO 0.03 0.90 0.04 0.52 -1.64 0.00 0.00 178.16 178.01 2npu h MET 2089N -0.21 0.47 0.01 1.82 2.86 -1.25 1.64 114.93 120.27 2npu h MET 2089Ca -0.02 -0.08 -0.16 0.00 -2.06 0.00 0.00 59.70 57.38 2npu h MET 2089Cb 0.93 -0.08 -0.02 0.00 0.06 0.00 0.00 31.60 32.49 2npu h MET 2089CO 0.06 0.47 -0.84 -0.22 1.06 0.00 0.00 176.91 177.44 2npu h LYS 2090N 0.46 0.02 0.00 1.72 3.11 -1.12 -3.42 116.57 117.35 2npu h LYS 2090Ca 0.11 -0.03 -0.00 0.00 -2.81 0.00 0.00 60.65 57.92 2npu h LYS 2090Cb 0.25 0.01 0.00 0.00 -1.00 0.00 0.00 32.23 31.49 2npu h LYS 2090CO 0.00 1.01 -0.00 1.03 -2.81 0.00 0.00 179.45 178.69 2npu h SER 2091N -0.95 -0.00 0.00 4.20 0.87 0.18 -3.51 113.55 114.34 2npu h SER 2091Ca -0.23 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.33 2npu h SER 2091Cb 1.23 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.19 2npu h SER 2091CO -0.12 0.01 0.00 0.61 -0.53 0.00 0.00 176.83 176.79 2npu n GLY 2092N 1.82 -0.12 3.44 5.77 0.00 0.56 -4.98 105.19 111.67 2npu n GLY 2092Ca -0.00 -0.76 -0.09 0.00 0.00 0.00 0.00 46.02 45.17 2npu n GLY 2092CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2npu s ASN 2093N 0.00 -0.70 0.03 1.61 0.01 -1.26 -5.05 114.94 109.58 2npu s ASN 2093Ca 0.00 1.17 -0.24 0.00 -0.71 0.00 0.00 52.86 53.07 2npu s ASN 2093Cb 0.00 1.05 -0.18 0.00 0.41 0.00 0.00 41.25 42.54 2npu s ASN 2093CO 0.00 -0.21 1.50 0.58 -1.51 0.00 0.00 177.10 177.46 2npu h VAL 2094N 5.23 1.20 -0.60 1.60 2.07 -1.98 0.21 116.25 123.98 2npu h VAL 2094Ca -0.33 -0.58 0.12 0.00 0.82 0.00 0.00 66.70 66.73 2npu h VAL 2094Cb 1.20 1.59 -0.10 0.00 -1.52 0.00 0.00 31.29 32.46 2npu h VAL 2094CO 0.23 0.15 -0.03 0.50 0.02 0.00 0.00 177.57 178.44 2npu h LYS 2095N -0.25 0.09 -0.40 1.57 3.64 -1.99 0.59 116.57 119.82 2npu h LYS 2095Ca -0.00 -0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.34 2npu h LYS 2095Cb 0.25 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 32.03 2npu h LYS 2095CO 0.00 0.06 0.10 0.38 -2.27 0.00 0.00 179.45 177.71 2npu h ASP 2096N 0.09 0.60 -0.32 4.20 2.03 -1.92 -1.17 116.42 119.94 2npu h ASP 2096Ca 0.31 -0.23 0.06 0.00 -0.73 0.00 0.00 57.03 56.44 2npu h ASP 2096Cb 0.50 -0.16 -0.06 0.00 -0.83 0.00 0.00 39.33 38.78 2npu h ASP 2096CO -0.54 0.68 -0.08 0.25 -1.03 0.00 0.00 179.24 178.52 2npu h LEU 2097N 0.50 -0.30 -1.10 0.15 5.85 0.21 -0.11 115.31 120.51 2npu h LEU 2097Ca 0.12 0.10 0.02 0.00 0.84 0.00 0.00 57.88 58.96 2npu h LEU 2097Cb 0.31 0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.49 2npu h LEU 2097CO 0.00 -0.11 0.61 0.74 -0.34 0.00 0.00 178.44 179.35 2npu h THR 2098N 0.00 1.22 -0.40 1.05 2.02 0.27 -1.37 112.91 115.71 2npu h THR 2098Ca 0.15 -0.42 0.06 0.00 0.77 0.00 0.00 66.41 66.97 2npu h THR 2098Cb 0.24 -0.12 -0.05 0.00 -1.74 0.00 0.00 68.15 66.48 2npu h THR 2098CO -0.33 0.22 0.10 1.56 0.37 0.00 0.00 175.52 177.44 2npu h GLN 2099N 1.23 0.23 -0.40 6.66 4.20 0.22 0.25 115.11 127.48 2npu h GLN 2099Ca 0.34 -0.01 -0.02 0.00 0.06 0.00 0.00 58.65 59.03 2npu h GLN 2099Cb -0.11 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 27.61 2npu h GLN 2099CO -0.08 0.15 0.19 0.00 -0.67 0.00 0.00 178.83 178.42 2npu h ALA 2100N 1.29 0.52 -0.34 3.87 0.00 -0.63 0.62 119.26 124.59 2npu h ALA 2100Ca 0.19 -0.11 0.07 0.00 0.00 0.00 0.00 54.91 55.05 2npu h ALA 2100Cb 0.21 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2npu h ALA 2100CO -0.23 0.09 0.23 -1.49 0.00 0.00 0.00 179.25 177.85 2npu h TRP 2101N 0.51 0.16 0.03 0.00 4.06 -0.38 0.28 115.95 120.61 2npu h TRP 2101Ca 0.14 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.09 2npu h TRP 2101Cb 0.13 -0.05 0.00 0.00 -1.00 0.00 0.00 29.16 28.23 2npu h TRP 2101CO -0.01 0.09 -0.01 0.22 -3.56 0.00 0.00 178.44 175.16 2npu h ASP 2102N 0.16 -0.03 -0.19 -3.49 1.82 0.82 -1.56 116.42 113.95 2npu h ASP 2102Ca 0.15 -0.53 0.04 0.00 -0.39 0.00 0.00 57.03 56.31 2npu h ASP 2102Cb 0.41 0.01 -0.04 0.00 0.68 0.00 0.00 39.33 40.39 2npu h ASP 2102CO -0.02 0.52 -0.07 -0.07 -1.61 0.00 0.00 179.24 177.99 2npu h LEU 2103N -0.61 -0.24 0.10 2.28 3.38 0.29 -1.29 115.31 119.22 2npu h LEU 2103Ca -0.00 0.07 0.02 0.00 0.09 0.00 0.00 57.88 58.05 2npu h LEU 2103Cb 0.56 0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.41 2npu h LEU 2103CO 0.01 -0.09 -0.31 1.88 0.09 0.00 0.00 178.44 180.01 2npu h TYR 2104N -0.04 -0.84 -1.01 1.13 0.05 -0.54 -1.42 116.97 114.31 2npu h TYR 2104Ca 0.10 0.02 0.23 0.00 0.05 0.00 0.00 58.73 59.13 2npu h TYR 2104Cb 0.18 0.36 -0.12 0.00 1.01 0.00 0.00 36.73 38.16 2npu h TYR 2104CO -0.23 -0.41 0.60 -0.92 -1.05 0.00 0.00 178.16 176.15 2npu h TYR 2105N -0.52 1.02 -0.28 4.88 5.03 -0.91 1.15 116.97 127.34 2npu h TYR 2105Ca 0.04 0.03 0.02 0.00 2.58 0.00 0.00 58.73 61.40 2npu h TYR 2105Cb 0.56 -0.30 -0.02 0.00 1.55 0.00 0.00 36.73 38.52 2npu h TYR 2105CO -0.29 0.10 0.13 0.45 -1.32 0.00 0.00 178.16 177.24 2npu h HIS 2106N 0.62 0.25 -0.04 -3.82 3.86 -0.18 1.52 115.15 117.35 2npu h HIS 2106Ca 0.63 0.01 -0.03 0.00 -1.16 0.00 0.00 60.37 59.82 2npu h HIS 2106Cb 1.16 -0.07 0.00 0.00 1.06 0.00 0.00 27.41 29.56 2npu h HIS 2106CO -0.01 0.13 -0.08 -0.39 0.86 0.00 0.00 177.93 178.45 2npu h VAL 2107N 0.28 1.43 -0.13 2.45 -1.51 -0.02 -0.63 116.25 118.12 2npu h VAL 2107Ca 0.12 -1.39 0.01 0.00 -1.23 0.00 0.00 66.70 64.20 2npu h VAL 2107Cb 0.05 2.25 -0.01 0.00 -2.13 0.00 0.00 31.29 31.45 2npu h VAL 2107CO -0.09 0.38 0.09 -0.26 -1.23 0.00 0.00 177.57 176.46 2npu h PHE 2108N -0.38 0.13 0.07 5.19 -1.00 0.14 -1.01 116.94 120.08 2npu h PHE 2108Ca 0.00 0.00 -0.25 0.00 2.81 0.00 0.00 57.97 60.54 2npu h PHE 2108Cb 0.66 -0.05 0.00 0.00 3.61 0.00 0.00 35.95 40.17 2npu h PHE 2108CO 0.12 0.08 -1.08 -0.09 -1.61 0.00 0.00 178.31 175.73 2npu h ARG 2109N 0.14 0.32 0.18 1.51 2.43 0.22 -3.30 114.38 115.89 2npu h ARG 2109Ca 0.05 -0.43 -0.01 0.00 -0.81 0.00 0.00 59.98 58.78 2npu h ARG 2109Cb 0.03 0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.72 2npu h ARG 2109CO -0.01 1.15 -0.09 -0.09 -1.51 0.00 0.00 179.97 179.42 2npu h ARG 2110N 0.14 -0.23 -1.29 0.20 1.12 0.11 0.12 114.38 114.54 2npu h ARG 2110Ca -0.10 0.02 0.39 0.00 -1.11 0.00 0.00 59.98 59.17 2npu h ARG 2110Cb 1.77 0.05 -0.10 0.00 -0.01 0.00 0.00 29.97 31.67 2npu h ARG 2110CO 0.18 -0.03 0.86 -0.84 -3.11 0.00 0.00 179.97 177.03 2npu h ILE 2111N -0.41 0.26 0.00 1.20 3.07 -1.34 0.19 117.51 120.48 2npu h ILE 2111Ca -0.02 -0.05 -0.00 0.00 1.55 0.00 0.00 64.86 66.33 2npu h ILE 2111Cb 0.31 0.10 0.00 0.00 -0.27 0.00 0.00 36.82 36.96 2npu h ILE 2111CO 0.04 0.03 -0.00 0.28 -1.05 0.00 0.00 178.15 177.45 2npu h SER 2112N 0.15 -0.01 -0.18 2.16 0.02 -1.50 -3.45 113.55 110.74 2npu h SER 2112Ca 0.74 -0.65 -0.79 0.00 -0.84 0.00 0.00 61.79 60.25 2npu h SER 2112Cb 2.36 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 64.86 2npu h SER 2112CO -0.29 0.81 1.22 0.29 -1.14 0.00 0.00 176.83 177.72 2npu n LYS 2113N -4.68 0.03 -0.50 3.45 4.01 0.65 -5.04 118.16 116.08 2npu n LYS 2113Ca -0.07 0.01 0.00 0.00 -0.51 0.00 0.00 58.31 57.74 2npu n LYS 2113Cb 0.31 -1.52 0.00 0.00 -0.51 0.00 0.00 35.03 33.31 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -1.11 0.00 0.00 177.40 177.23