#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu n GLU 2015N 0.00 0.39 0.00 2.12 1.02 -1.26 -4.98 120.64 117.92 2npu n GLU 2015Ca 0.00 -1.09 0.00 0.00 -0.02 0.00 0.00 57.16 56.05 2npu n GLU 2015Cb 0.00 -1.19 0.00 0.00 -0.02 0.00 0.00 31.44 30.23 2npu n GLU 2015CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 2npu n LEU 2016N 0.54 0.00 -2.92 -4.62 -0.00 -1.26 -5.01 117.00 103.73 2npu n LEU 2016Ca 0.06 0.00 -0.33 0.00 -0.00 0.00 0.00 56.01 55.74 2npu n LEU 2016Cb 0.24 0.00 -0.02 0.00 -0.00 0.00 0.00 43.42 43.64 2npu n LEU 2016CO 0.06 0.00 0.05 -0.38 -0.00 0.00 0.00 177.39 177.12 2npu n ILE 2017N 0.00 1.13 -3.65 1.96 -0.00 -1.26 -4.94 119.36 112.60 2npu n ILE 2017Ca 0.00 -0.28 -0.04 0.00 -0.00 0.00 0.00 62.75 62.42 2npu n ILE 2017Cb 0.00 0.00 -0.07 0.00 -0.00 0.00 0.00 39.64 39.57 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 176.55 176.42 2npu s ARG 2018N -0.56 0.21 0.19 0.38 1.81 -1.26 -5.04 118.95 114.68 2npu s ARG 2018Ca 0.45 0.26 -0.31 0.00 -1.72 0.00 0.00 55.73 54.41 2npu s ARG 2018Cb -0.65 0.10 -0.11 0.00 -0.45 0.00 0.00 34.95 33.84 2npu s ARG 2018CO 0.37 -0.03 1.61 0.54 -0.68 0.00 0.00 175.30 177.12 2npu s VAL 2019N 0.21 2.39 0.16 3.52 0.11 -1.26 -4.90 120.40 120.63 2npu s VAL 2019Ca 0.04 0.28 -0.02 0.00 -2.93 0.00 0.00 61.98 59.36 2npu s VAL 2019Cb -0.05 -3.18 -0.14 0.00 -1.53 0.00 0.00 36.38 31.48 2npu s VAL 2019CO -0.12 0.03 1.37 1.55 -3.33 0.00 0.00 175.10 174.59 2npu h PRO 2020N 6.54 0.37 -3.92 1.54 0.13 -2.00 -3.40 132.00 131.25 2npu h PRO 2020Ca -0.43 -0.35 -0.73 0.00 -0.87 0.00 0.00 66.00 63.61 2npu h PRO 2020Cb 1.20 0.09 -0.30 0.00 0.13 0.00 0.00 31.00 32.12 2npu h PRO 2020CO 0.91 1.02 -0.24 0.96 -0.23 0.00 0.00 178.00 180.42 2npu s ILE 2021N -3.40 4.46 -0.28 -3.56 -0.00 -1.26 -4.83 121.20 112.32 2npu s ILE 2021Ca -0.05 -2.37 -0.29 0.00 -0.00 0.00 0.00 60.65 57.94 2npu s ILE 2021Cb 0.10 -3.86 0.19 0.00 -0.00 0.00 0.00 42.46 38.89 2npu s ILE 2021CO 0.85 -0.88 1.36 -0.22 -0.00 0.00 0.00 174.94 176.05 2npu s LEU 2022N 0.55 -0.05 0.18 0.37 1.98 -1.26 -4.99 118.68 115.45 2npu s LEU 2022Ca 0.13 0.06 -0.18 0.00 -2.89 0.00 0.00 54.13 51.25 2npu s LEU 2022Cb -0.20 1.11 0.12 0.00 0.66 0.00 0.00 46.19 47.88 2npu s LEU 2022CO -0.04 -0.04 1.63 -0.50 -1.89 0.00 0.00 176.35 175.51 2npu h TRP 2023N 2.23 -0.49 -0.53 5.38 4.06 -1.94 1.26 115.95 125.91 2npu h TRP 2023Ca -0.11 0.05 0.15 0.00 2.06 0.00 0.00 58.89 61.04 2npu h TRP 2023Cb 1.19 0.28 -0.02 0.00 -1.00 0.00 0.00 29.16 29.61 2npu h TRP 2023CO 0.20 -0.28 0.75 0.45 -3.56 0.00 0.00 178.44 176.00 2npu h HIS 2024N -0.11 0.00 -0.27 0.49 3.86 -1.95 1.67 115.15 118.84 2npu h HIS 2024Ca 0.21 0.00 -0.09 0.00 -1.16 0.00 0.00 60.37 59.33 2npu h HIS 2024Cb 0.44 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.89 2npu h HIS 2024CO -0.46 0.00 -0.22 1.49 0.86 0.00 0.00 177.93 179.60 2npu h GLU 2025N 0.00 0.51 0.02 2.45 4.22 0.14 -1.48 114.58 120.44 2npu h GLU 2025Ca 0.25 -0.18 -0.21 0.00 0.08 0.00 0.00 59.36 59.30 2npu h GLU 2025Cb 1.75 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.96 2npu h GLU 2025CO -0.00 0.70 -0.95 0.00 -2.18 0.00 0.00 179.01 176.57 2npu h MET 2026N 0.45 0.19 -0.18 1.92 -0.00 0.25 -1.20 114.93 116.37 2npu h MET 2026Ca 0.07 -0.24 -0.02 0.00 -0.00 0.00 0.00 59.70 59.51 2npu h MET 2026Cb 0.63 0.07 -0.01 0.00 -0.00 0.00 0.00 31.60 32.30 2npu h MET 2026CO 0.05 1.01 0.04 -1.49 -0.00 0.00 0.00 176.91 176.51 2npu h TRP 2027N 0.09 0.32 0.66 -0.10 4.06 -1.17 1.36 115.95 121.17 2npu h TRP 2027Ca -0.06 -0.04 -0.03 0.00 2.06 0.00 0.00 58.89 60.82 2npu h TRP 2027Cb 1.61 -0.09 0.01 0.00 -1.00 0.00 0.00 29.16 29.69 2npu h TRP 2027CO 0.03 0.44 -0.32 1.25 -3.56 0.00 0.00 178.44 176.28 2npu h HIS 2028N 0.10 -0.82 -0.70 0.49 -0.00 -1.31 -1.43 115.15 111.49 2npu h HIS 2028Ca 0.06 -0.02 0.06 0.00 -0.00 0.00 0.00 60.37 60.47 2npu h HIS 2028Cb 0.28 0.27 -0.04 0.00 -0.00 0.00 0.00 27.41 27.92 2npu h HIS 2028CO 0.01 -0.47 0.46 1.05 -0.00 0.00 0.00 177.93 178.98 2npu h GLU 2029N -1.12 0.70 0.55 5.26 -0.00 -1.23 0.23 114.58 118.97 2npu h GLU 2029Ca -0.09 -0.04 -0.02 0.00 -0.00 0.00 0.00 59.36 59.20 2npu h GLU 2029Cb 0.71 -0.16 -0.00 0.00 -0.00 0.00 0.00 28.75 29.31 2npu h GLU 2029CO 0.15 0.46 -0.32 0.78 -0.00 0.00 0.00 179.01 180.08 2npu h GLY 2030N 0.72 -0.96 2.00 1.06 0.00 0.20 -1.79 103.07 104.29 2npu h GLY 2030Ca 0.30 0.38 -0.00 0.00 0.00 0.00 0.00 47.33 48.01 2npu h GLY 2030CO -0.10 -0.33 -0.02 1.41 0.00 0.00 0.00 176.54 177.50 2npu h LEU 2031N -0.81 0.00 -0.20 3.11 3.38 -1.03 0.22 115.31 119.99 2npu h LEU 2031Ca -0.07 0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.95 2npu h LEU 2031Cb 0.64 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.34 2npu h LEU 2031CO 0.09 0.02 -0.13 -0.33 0.09 0.00 0.00 178.44 178.18 2npu h GLU 2032N 0.00 -0.12 0.05 1.13 4.39 -0.12 1.90 114.58 121.81 2npu h GLU 2032Ca -0.00 0.01 -0.07 0.00 0.34 0.00 0.00 59.36 59.64 2npu h GLU 2032Cb 0.04 0.03 0.01 0.00 -0.10 0.00 0.00 28.75 28.72 2npu h GLU 2032CO 0.00 -0.08 -0.30 1.49 -1.16 0.00 0.00 179.01 178.96 2npu h GLU 2033N -0.12 0.12 -0.68 2.33 4.81 -0.66 0.56 114.58 120.94 2npu h GLU 2033Ca 0.11 -0.19 0.09 0.00 -0.13 0.00 0.00 59.36 59.24 2npu h GLU 2033Cb 0.29 0.07 -0.07 0.00 0.63 0.00 0.00 28.75 29.68 2npu h GLU 2033CO -0.27 1.07 0.33 0.00 -0.73 0.00 0.00 179.01 179.41 2npu h ALA 2034N 0.06 0.93 -0.07 2.92 0.00 -0.47 0.36 119.26 123.00 2npu h ALA 2034Ca -0.05 0.05 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 2npu h ALA 2034Cb 1.21 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.96 2npu h ALA 2034CO 0.06 -0.06 -0.31 0.77 0.00 0.00 0.00 179.25 179.71 2npu h SER 2035N 0.58 0.39 -0.35 0.00 0.02 0.29 -0.16 113.55 114.32 2npu h SER 2035Ca 0.33 -0.65 0.07 0.00 -0.84 0.00 0.00 61.79 60.71 2npu h SER 2035Cb 0.33 -0.12 -0.07 0.00 0.14 0.00 0.00 62.40 62.68 2npu h SER 2035CO -0.26 0.98 -0.15 0.03 -1.14 0.00 0.00 176.83 176.29 2npu h ARG 2036N -0.17 -0.08 -0.45 3.45 3.08 -0.21 1.32 114.38 121.33 2npu h ARG 2036Ca -0.02 0.01 -0.13 0.00 0.07 0.00 0.00 59.98 59.91 2npu h ARG 2036Cb 0.96 0.02 -0.01 0.00 0.08 0.00 0.00 29.97 31.02 2npu h ARG 2036CO 0.06 -0.06 -0.22 1.37 -1.07 0.00 0.00 179.97 180.06 2npu h LEU 2037N -0.09 0.94 0.41 3.04 8.10 -0.35 1.43 115.31 128.79 2npu h LEU 2037Ca 0.18 -0.35 -0.02 0.00 0.11 0.00 0.00 57.88 57.79 2npu h LEU 2037Cb 0.35 -0.26 0.00 0.00 -0.44 0.00 0.00 40.66 40.32 2npu h LEU 2037CO -0.41 1.12 -0.20 0.22 -4.11 0.00 0.00 178.44 175.07 2npu h TYR 2038N 0.79 -0.51 -0.04 0.17 3.20 0.52 1.57 116.97 122.68 2npu h TYR 2038Ca 0.10 -0.01 -0.18 0.00 3.14 0.00 0.00 58.73 61.79 2npu h TYR 2038Cb 0.78 0.17 0.01 0.00 1.54 0.00 0.00 36.73 39.23 2npu h TYR 2038CO 0.05 -0.29 -0.66 0.74 -1.64 0.00 0.00 178.16 176.35 2npu h PHE 2039N -0.59 0.75 -0.58 -3.82 0.04 0.17 -3.28 116.94 109.63 2npu h PHE 2039Ca -0.06 -0.38 -0.08 0.00 2.80 0.00 0.00 57.97 60.26 2npu h PHE 2039Cb 0.44 -0.10 -0.02 0.00 2.20 0.00 0.00 35.95 38.48 2npu h PHE 2039CO -0.04 1.19 0.04 0.78 -0.60 0.00 0.00 178.31 179.68 2npu h GLY 2040N 0.10 1.07 0.00 -1.45 0.00 0.20 -3.45 103.07 99.53 2npu h GLY 2040Ca -0.07 -0.75 0.00 0.00 0.00 0.00 0.00 47.33 46.51 2npu h GLY 2040CO 0.13 0.70 0.00 1.18 0.00 0.00 0.00 176.54 178.55 2npu n GLU 2041N -4.27 2.33 -0.26 4.80 -0.58 0.54 -5.01 120.64 118.20 2npu n GLU 2041Ca 0.02 0.00 0.06 0.00 -0.42 0.00 0.00 57.16 56.83 2npu n GLU 2041Cb 0.31 0.00 0.09 0.00 -0.57 0.00 0.00 31.44 31.27 2npu n GLU 2041CO 0.00 0.00 0.00 2.89 -0.48 0.00 0.00 177.13 179.54 2npu n ARG 2042N -0.25 0.83 -3.85 3.49 -4.01 -1.26 -4.58 116.66 107.04 2npu n ARG 2042Ca 0.00 -2.05 -0.34 0.00 -1.04 0.00 0.00 57.85 54.42 2npu n ARG 2042Cb 0.00 -1.13 -0.13 0.00 -3.04 0.00 0.00 32.46 28.16 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 -3.04 0.00 0.00 177.63 173.79 2npu s ASN 2043N -2.23 5.09 0.15 2.89 -0.87 -1.26 -4.92 114.94 113.79 2npu s ASN 2043Ca 0.21 -2.13 0.18 0.00 -1.57 0.00 0.00 52.86 49.55 2npu s ASN 2043Cb 0.19 -1.77 0.79 0.00 -0.02 0.00 0.00 41.25 40.44 2npu s ASN 2043CO 0.01 -0.48 1.56 1.33 -2.57 0.00 0.00 177.10 176.96 2npu n VAL 2044N 4.40 0.99 -0.32 1.60 0.24 -1.26 -2.60 118.33 121.39 2npu n VAL 2044Ca 0.00 0.30 0.18 0.00 -2.04 0.00 0.00 64.34 62.79 2npu n VAL 2044Cb 0.41 -1.17 0.44 0.00 -1.47 0.00 0.00 33.84 32.05 2npu n VAL 2044CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 2npu h LYS 2045N 0.00 0.51 0.30 7.34 5.09 -1.98 -0.08 116.57 127.75 2npu h LYS 2045Ca 0.00 -0.03 -0.00 0.00 0.09 0.00 0.00 60.65 60.71 2npu h LYS 2045Cb 0.27 -0.12 -0.01 0.00 0.10 0.00 0.00 32.23 32.47 2npu h LYS 2045CO 0.00 0.34 -0.23 0.78 -2.09 0.00 0.00 179.45 178.25 2npu h GLY 2046N 0.53 -0.55 0.48 0.07 0.00 -1.87 0.20 103.07 101.93 2npu h GLY 2046Ca 0.56 0.26 0.11 0.00 0.00 0.00 0.00 47.33 48.27 2npu h GLY 2046CO -0.31 -0.22 0.58 1.98 0.00 0.00 0.00 176.54 178.57 2npu h MET 2047N -0.53 0.91 -0.52 4.80 1.85 -1.21 0.36 114.93 120.58 2npu h MET 2047Ca -0.02 -0.05 -0.11 0.00 -0.61 0.00 0.00 59.70 58.90 2npu h MET 2047Cb 0.47 -0.20 -0.02 0.00 0.43 0.00 0.00 31.60 32.28 2npu h MET 2047CO -0.01 0.60 -0.12 0.74 -0.40 0.00 0.00 176.91 177.72 2npu h PHE 2048N 0.94 1.09 0.00 1.39 0.04 -0.85 -1.11 116.94 118.43 2npu h PHE 2048Ca 0.47 -0.22 0.00 0.00 2.80 0.00 0.00 57.97 61.02 2npu h PHE 2048Cb 0.45 -0.27 0.00 0.00 2.20 0.00 0.00 35.95 38.33 2npu h PHE 2048CO -0.02 1.02 0.00 0.39 -0.60 0.00 0.00 178.31 179.10 2npu n GLU 2049N -4.14 0.19 0.00 1.51 1.02 0.66 -0.36 120.64 119.51 2npu n GLU 2049Ca 0.01 0.24 -0.20 0.00 -0.02 0.00 0.00 57.16 57.19 2npu n GLU 2049Cb 0.40 -1.76 -0.14 0.00 -0.02 0.00 0.00 31.44 29.93 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 2npu h VAL 2050N 0.00 1.23 0.01 2.62 2.07 0.27 -3.33 116.25 119.10 2npu h VAL 2050Ca 0.00 -2.41 -0.11 0.00 0.82 0.00 0.00 66.70 65.00 2npu h VAL 2050Cb 0.57 2.87 0.01 0.00 -1.52 0.00 0.00 31.29 33.21 2npu h VAL 2050CO 0.00 0.66 -0.44 -0.07 0.02 0.00 0.00 177.57 177.75 2npu h LEU 2051N -0.45 0.37 -0.74 2.57 4.07 -1.18 -2.12 115.31 117.82 2npu h LEU 2051Ca -0.23 -0.79 0.10 0.00 0.08 0.00 0.00 57.88 57.04 2npu h LEU 2051Cb 1.61 -0.11 -0.11 0.00 1.08 0.00 0.00 40.66 43.13 2npu h LEU 2051CO 0.05 1.11 -0.34 -0.62 -1.08 0.00 0.00 178.44 177.56 2npu n GLU 2052N -4.36 -0.23 -0.03 1.13 -0.58 0.51 0.29 120.64 117.39 2npu n GLU 2052Ca -0.10 1.13 -0.13 0.00 -0.42 0.00 0.00 57.16 57.65 2npu n GLU 2052Cb 0.60 -1.68 -0.11 0.00 -0.57 0.00 0.00 31.44 29.69 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 2npu h PRO 2053N 0.00 -0.04 -0.25 3.49 0.13 -1.67 -1.15 132.00 132.52 2npu h PRO 2053Ca 0.21 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.40 2npu h PRO 2053Cb 0.39 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.45 2npu h PRO 2053CO -0.72 0.64 -0.40 -0.07 -0.23 0.00 0.00 178.00 177.22 2npu h LEU 2054N -0.79 -1.27 0.21 1.56 3.38 -0.26 1.73 115.31 119.87 2npu h LEU 2054Ca -0.00 0.18 -0.00 0.00 0.09 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.70 0.54 -0.01 0.00 0.09 0.00 0.00 40.66 41.98 2npu h LEU 2054CO 0.01 -0.39 -0.16 0.45 0.09 0.00 0.00 178.44 178.44 2npu h HIS 2055N -0.40 -0.42 -0.60 1.13 3.86 0.43 -2.03 115.15 117.13 2npu h HIS 2055Ca 0.11 -0.00 0.11 0.00 -1.16 0.00 0.00 60.37 59.43 2npu h HIS 2055Cb 0.59 0.16 -0.09 0.00 1.06 0.00 0.00 27.41 29.13 2npu h HIS 2055CO -0.52 -0.25 0.13 0.00 0.86 0.00 0.00 177.93 178.15 2npu h ALA 2056N 0.39 0.71 -0.99 2.45 0.00 -0.29 0.16 119.26 121.68 2npu h ALA 2056Ca -0.01 0.13 0.18 0.00 0.00 0.00 0.00 54.91 55.21 2npu h ALA 2056Cb 0.33 0.18 -0.10 0.00 0.00 0.00 0.00 17.79 18.20 2npu h ALA 2056CO -0.01 -0.31 0.60 0.00 0.00 0.00 0.00 179.25 179.54 2npu h MET 2057N 0.26 0.77 -0.07 0.00 3.00 0.31 0.34 114.93 119.53 2npu h MET 2057Ca 0.32 -0.05 -0.12 0.00 0.00 0.00 0.00 59.70 59.85 2npu h MET 2057Cb 0.47 -0.17 -0.01 0.00 0.00 0.00 0.00 31.60 31.88 2npu h MET 2057CO -0.40 0.51 -0.49 0.52 0.00 0.00 0.00 176.91 177.04 2npu h MET 2058N 0.79 0.18 0.28 -0.10 2.86 -0.04 1.61 114.93 120.51 2npu h MET 2058Ca 0.56 -0.10 -0.01 0.00 -2.06 0.00 0.00 59.70 58.09 2npu h MET 2058Cb 0.83 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.49 2npu h MET 2058CO -0.37 0.63 -0.14 0.93 1.06 0.00 0.00 176.91 179.03 2npu h GLU 2059N 0.15 -0.37 0.00 1.72 4.39 0.73 -3.25 114.58 117.96 2npu h GLU 2059Ca 0.01 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.73 2npu h GLU 2059Cb 0.92 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.65 2npu h GLU 2059CO 0.07 -0.24 0.00 0.07 -1.16 0.00 0.00 179.01 177.75 2npu h ARG 2060N -0.80 0.00 -3.20 2.33 0.11 -0.75 -3.35 114.38 108.72 2npu h ARG 2060Ca -0.04 0.00 -0.66 0.00 0.10 0.00 0.00 59.98 59.38 2npu h ARG 2060Cb 0.29 0.00 -0.39 0.00 1.11 0.00 0.00 29.97 30.98 2npu h ARG 2060CO 0.06 0.00 -0.37 0.20 0.10 0.00 0.00 179.97 179.96 2npu s GLY 2061N -4.12 2.97 0.00 0.08 0.00 0.55 -5.05 107.32 101.75 2npu s GLY 2061Ca 0.04 -3.81 0.00 0.00 0.00 0.00 0.00 44.72 40.95 2npu s GLY 2061CO 0.58 1.12 0.00 -1.55 0.00 0.00 0.00 173.10 173.25 2npu n PRO 2062N 2.20 0.83 0.00 2.90 -0.04 -1.23 -4.06 135.00 135.60 2npu n PRO 2062Ca 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.65 2npu n PRO 2062Cb 0.36 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 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 -0.14 0.00 -3.59 0.54 -0.06 -1.26 -5.05 117.38 107.82 2npu n GLN 2063Ca 0.00 0.00 -0.08 0.00 -2.00 0.00 0.00 57.00 54.92 2npu n GLN 2063Cb 0.00 0.00 -0.02 0.00 -4.06 0.00 0.00 30.24 26.16 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 -0.52 0.00 0.57 1.69 -1.32 -1.26 -4.97 115.64 109.82 2npu s THR 2064Ca 0.00 -0.28 0.30 0.00 -1.21 0.00 0.00 61.69 60.50 2npu s THR 2064Cb 0.00 -1.36 0.43 0.00 -1.51 0.00 0.00 72.50 70.06 2npu s THR 2064CO 0.00 0.00 1.87 -0.07 -2.21 0.00 0.00 174.62 174.21 2npu h LEU 2065N 2.00 0.00 -0.15 9.08 -0.00 -2.02 1.35 115.31 125.57 2npu h LEU 2065Ca -0.25 0.00 -0.12 0.00 -0.00 0.00 0.00 57.88 57.51 2npu h LEU 2065Cb 1.26 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.92 2npu h LEU 2065CO 0.30 0.00 -0.37 0.50 -0.00 0.00 0.00 178.44 178.88 2npu h LYS 2066N 0.00 0.51 0.00 1.13 1.63 -2.03 -3.07 116.57 114.74 2npu h LYS 2066Ca 0.32 -0.35 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 2npu h LYS 2066Cb 1.50 0.05 0.00 0.00 -0.60 0.00 0.00 32.23 33.19 2npu h LYS 2066CO -0.00 0.97 0.00 0.93 -3.45 0.00 0.00 179.45 177.89 2npu h GLU 2067N 0.14 0.00 -0.42 1.90 4.39 -0.23 -3.18 114.58 117.18 2npu h GLU 2067Ca -0.00 0.00 0.12 0.00 0.34 0.00 0.00 59.36 59.82 2npu h GLU 2067Cb 0.98 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.61 2npu h GLU 2067CO 0.08 0.00 0.38 1.15 -1.16 0.00 0.00 179.01 179.46 2npu h THR 2068N 0.00 0.51 -0.29 1.13 2.02 0.15 0.39 112.91 116.82 2npu h THR 2068Ca 0.00 0.00 -0.12 0.00 0.77 0.00 0.00 66.41 67.06 2npu h THR 2068Cb 0.93 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 68.03 2npu h THR 2068CO 0.00 0.00 -0.30 -1.28 0.37 0.00 0.00 175.52 174.31 2npu h SER 2069N 0.00 0.62 0.24 4.18 0.87 -1.65 0.14 113.55 117.95 2npu h SER 2069Ca 0.20 -0.24 -0.01 0.00 -1.23 0.00 0.00 61.79 60.51 2npu h SER 2069Cb 0.97 -0.17 0.00 0.00 -0.44 0.00 0.00 62.40 62.76 2npu h SER 2069CO -0.00 0.89 -0.11 0.15 -0.53 0.00 0.00 176.83 177.22 2npu h PHE 2070N 0.52 -0.30 0.00 2.24 3.04 -0.44 1.64 116.94 123.64 2npu h PHE 2070Ca 0.06 -0.01 -0.04 0.00 3.98 0.00 0.00 57.97 61.97 2npu h PHE 2070Cb 0.78 0.10 -0.01 0.00 2.56 0.00 0.00 35.95 39.39 2npu h PHE 2070CO 0.03 0.00 -0.19 -0.97 -2.02 0.00 0.00 178.31 175.17 2npu h ASN 2071N -0.60 0.00 0.01 0.41 -1.24 -1.47 -2.53 115.58 110.17 2npu h ASN 2071Ca -0.03 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.98 2npu h ASN 2071Cb 0.43 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.48 2npu h ASN 2071CO 0.05 0.19 -0.01 1.56 -1.29 0.00 0.00 177.43 177.94 2npu h GLN 2072N 0.00 -0.02 -0.86 6.67 4.20 -0.72 1.68 115.11 126.06 2npu h GLN 2072Ca -0.00 0.00 0.18 0.00 0.06 0.00 0.00 58.65 58.89 2npu h GLN 2072Cb 0.35 0.00 -0.16 0.00 0.30 0.00 0.00 27.48 27.97 2npu h GLN 2072CO 0.02 0.74 -0.17 0.00 -0.67 0.00 0.00 178.83 178.76 2npu h ALA 2073N -0.15 0.66 0.00 3.87 0.00 0.26 0.34 119.26 124.24 2npu h ALA 2073Ca -0.00 0.33 0.00 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2073Cb 0.76 0.62 0.00 0.00 0.00 0.00 0.00 17.79 19.18 2npu h ALA 2073CO 0.00 -0.42 -1.17 0.66 0.00 0.00 0.00 179.25 178.33 2npu n TYR 2074N -5.53 0.16 -0.32 0.00 4.01 -0.97 -4.34 117.16 110.17 2npu n TYR 2074Ca 0.14 0.05 0.32 0.00 -0.16 0.00 0.00 57.90 58.25 2npu n TYR 2074Cb 0.47 -0.35 0.59 0.00 -0.31 0.00 0.00 39.34 39.74 2npu n TYR 2074CO 0.00 0.00 0.00 0.78 -0.46 0.00 0.00 176.86 177.18 2npu h GLY 2075N 4.56 2.27 0.05 2.72 0.00 0.67 1.32 103.07 114.66 2npu h GLY 2075Ca 0.00 -0.15 -0.00 0.00 0.00 0.00 0.00 47.33 47.18 2npu h GLY 2075CO 0.00 -0.80 -0.01 -0.09 0.00 0.00 0.00 176.54 175.64 2npu h ARG 2076N 0.00 -0.02 -0.11 4.80 1.12 -1.74 -2.87 114.38 115.56 2npu h ARG 2076Ca 0.85 0.00 0.05 0.00 -1.11 0.00 0.00 59.98 59.76 2npu h ARG 2076Cb 2.24 0.00 -0.06 0.00 -0.01 0.00 0.00 29.97 32.14 2npu h ARG 2076CO -0.77 0.65 -0.33 -0.44 -3.11 0.00 0.00 179.97 175.97 2npu h ASP 2077N -0.97 -1.01 -0.94 -3.80 5.19 -0.83 0.22 116.42 114.28 2npu h ASP 2077Ca -0.00 0.14 0.18 0.00 -0.62 0.00 0.00 57.03 56.73 2npu h ASP 2077Cb 0.67 0.42 -0.08 0.00 0.18 0.00 0.00 39.33 40.53 2npu h ASP 2077CO 0.00 -0.37 0.60 -0.07 -3.12 0.00 0.00 179.24 176.29 2npu h LEU 2078N -0.41 0.62 -0.23 1.55 3.38 0.14 0.67 115.31 121.03 2npu h LEU 2078Ca 0.09 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.12 2npu h LEU 2078Cb 0.55 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.23 2npu h LEU 2078CO -0.34 0.26 0.13 -0.03 0.09 0.00 0.00 178.44 178.54 2npu h MET 2079N 0.62 0.31 0.33 1.13 4.05 -0.42 0.11 114.93 121.06 2npu h MET 2079Ca 0.50 -0.04 -0.02 0.00 -0.28 0.00 0.00 59.70 59.87 2npu h MET 2079Cb 0.95 -0.06 0.00 0.00 -0.80 0.00 0.00 31.60 31.69 2npu h MET 2079CO -0.25 0.28 -0.16 1.49 0.23 0.00 0.00 176.91 178.50 2npu h GLU 2080N 0.26 -0.42 -0.98 0.39 4.81 0.96 -0.68 114.58 118.91 2npu h GLU 2080Ca 0.08 0.03 0.15 0.00 -0.13 0.00 0.00 59.36 59.49 2npu h GLU 2080Cb 0.06 0.10 -0.09 0.00 0.63 0.00 0.00 28.75 29.45 2npu h GLU 2080CO -0.01 -0.21 0.62 0.00 -0.73 0.00 0.00 179.01 178.68 2npu h ALA 2081N 0.07 1.65 -0.80 2.92 0.00 -0.91 0.19 119.26 122.38 2npu h ALA 2081Ca -0.05 0.04 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 2npu h ALA 2081Cb 0.41 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.02 2npu h ALA 2081CO 0.07 0.07 0.31 0.37 0.00 0.00 0.00 179.25 180.08 2npu h GLN 2082N 0.85 1.20 -0.84 0.00 5.75 -0.39 0.61 115.11 122.30 2npu h GLN 2082Ca 0.51 -0.22 -0.03 0.00 -0.15 0.00 0.00 58.65 58.76 2npu h GLN 2082Cb 0.68 -0.19 -0.04 0.00 1.07 0.00 0.00 27.48 28.99 2npu h GLN 2082CO -0.29 0.97 0.41 1.49 -2.65 0.00 0.00 178.83 178.76 2npu h GLU 2083N 1.17 1.20 -0.05 1.69 4.81 0.87 -0.48 114.58 123.79 2npu h GLU 2083Ca 0.27 -0.17 -0.13 0.00 -0.13 0.00 0.00 59.36 59.20 2npu h GLU 2083Cb 0.23 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 29.37 2npu h GLU 2083CO -0.02 0.92 -0.55 -1.49 -0.73 0.00 0.00 179.01 177.14 2npu h TRP 2084N 1.19 0.18 0.10 0.92 4.06 -0.73 -1.14 115.95 120.54 2npu h TRP 2084Ca 0.29 -0.06 -0.01 0.00 2.06 0.00 0.00 58.89 61.17 2npu h TRP 2084Cb 0.11 -0.03 0.00 0.00 -1.00 0.00 0.00 29.16 28.24 2npu h TRP 2084CO 0.01 0.66 -0.05 0.00 -3.56 0.00 0.00 178.44 175.50 2npu h ARG 2086N -0.22 1.03 -0.37 0.00 -0.00 -0.99 0.36 114.38 114.19 2npu h ARG 2086Ca -0.01 -0.12 0.08 0.00 -0.50 0.00 0.00 59.98 59.42 2npu h ARG 2086Cb 0.18 -0.20 -0.07 0.00 0.00 0.00 0.00 29.97 29.87 2npu h ARG 2086CO 0.02 0.77 -0.12 0.87 0.00 0.00 0.00 179.97 181.52 2npu h LYS 2087N 1.02 -0.04 -0.20 0.04 1.57 -0.87 1.28 116.57 119.37 2npu h LYS 2087Ca 0.26 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.95 2npu h LYS 2087Cb 0.05 0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.36 2npu h LYS 2087CO -0.04 -0.02 -0.23 -0.92 -0.57 0.00 0.00 179.45 177.67 2npu h TYR 2088N -0.04 0.63 -0.13 -1.35 3.20 -0.84 1.61 116.97 120.05 2npu h TYR 2088Ca 0.18 -0.19 0.02 0.00 3.14 0.00 0.00 58.73 61.87 2npu h TYR 2088Cb 0.31 -0.13 -0.02 0.00 1.54 0.00 0.00 36.73 38.44 2npu h TYR 2088CO -0.36 0.88 0.02 0.52 -1.64 0.00 0.00 178.16 177.59 2npu h MET 2089N 0.19 0.07 0.84 1.82 2.86 0.42 -2.73 114.93 118.41 2npu h MET 2089Ca 0.03 -0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.62 2npu h MET 2089Cb 0.79 -0.02 0.01 0.00 0.06 0.00 0.00 31.60 32.44 2npu h MET 2089CO 0.06 0.05 -0.40 -0.22 1.06 0.00 0.00 176.91 177.45 2npu h LYS 2090N 0.08 -1.08 0.00 1.72 3.11 0.16 -3.45 116.57 117.10 2npu h LYS 2090Ca 0.06 0.07 0.00 0.00 -2.81 0.00 0.00 60.65 57.97 2npu h LYS 2090Cb 0.05 0.25 0.00 0.00 -1.00 0.00 0.00 32.23 31.53 2npu h LYS 2090CO -0.08 -0.72 0.00 0.43 -2.81 0.00 0.00 179.45 176.28 2npu n SER 2091N -5.53 0.00 0.00 4.20 7.64 -0.27 -5.09 113.62 114.57 2npu n SER 2091Ca -0.14 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.74 2npu n SER 2091Cb 0.45 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.65 2npu n SER 2091CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2npu n GLY 2092N 0.00 2.26 3.22 0.23 0.00 0.53 -4.84 105.19 106.59 2npu n GLY 2092Ca 0.00 -1.71 -0.09 0.00 0.00 0.00 0.00 46.02 44.22 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 -0.78 0.04 0.33 1.61 -0.87 -1.26 -4.86 114.94 109.14 2npu s ASN 2093Ca 0.00 -0.52 0.11 0.00 -1.57 0.00 0.00 52.86 50.88 2npu s ASN 2093Cb 0.00 0.35 0.97 0.00 -0.02 0.00 0.00 41.25 42.55 2npu s ASN 2093CO 0.00 -0.71 1.70 1.62 -2.57 0.00 0.00 177.10 177.13 2npu h VAL 2094N 2.83 0.42 -0.79 1.60 3.04 -1.98 0.80 116.25 122.17 2npu h VAL 2094Ca -0.34 -0.15 0.17 0.00 -1.01 0.00 0.00 66.70 65.37 2npu h VAL 2094Cb 1.21 -0.07 -0.11 0.00 -2.01 0.00 0.00 31.29 30.31 2npu h VAL 2094CO 0.53 0.08 0.26 0.50 -1.01 0.00 0.00 177.57 177.93 2npu h LYS 2095N 0.45 0.33 -0.25 4.17 3.64 -1.98 1.08 116.57 124.01 2npu h LYS 2095Ca 0.68 -0.02 -0.13 0.00 -1.27 0.00 0.00 60.65 59.91 2npu h LYS 2095Cb 1.42 -0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 33.15 2npu h LYS 2095CO -0.54 0.22 -0.39 -0.44 -2.27 0.00 0.00 179.45 176.03 2npu h ASP 2096N 0.35 0.62 -0.10 4.20 3.32 0.23 -0.95 116.42 124.09 2npu h ASP 2096Ca 0.45 -0.27 -0.01 0.00 0.02 0.00 0.00 57.03 57.22 2npu h ASP 2096Cb 0.78 -0.17 -0.00 0.00 0.22 0.00 0.00 39.33 40.16 2npu h ASP 2096CO -0.49 0.95 0.03 0.25 -1.72 0.00 0.00 179.24 178.25 2npu h LEU 2097N 0.48 0.15 -0.81 1.55 5.85 0.10 -1.21 115.31 121.43 2npu h LEU 2097Ca 0.04 -0.21 -0.01 0.00 0.84 0.00 0.00 57.88 58.55 2npu h LEU 2097Cb 0.90 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.85 2npu h LEU 2097CO 0.08 0.32 0.48 0.74 -0.34 0.00 0.00 178.44 179.71 2npu h THR 2098N -0.02 1.23 -0.20 1.05 2.02 0.10 -1.30 112.91 115.79 2npu h THR 2098Ca 0.03 -0.52 0.03 0.00 0.77 0.00 0.00 66.41 66.72 2npu h THR 2098Cb 0.22 0.11 -0.03 0.00 -1.74 0.00 0.00 68.15 66.72 2npu h THR 2098CO -0.00 0.24 0.03 -0.61 0.37 0.00 0.00 175.52 175.56 2npu h GLN 2099N 1.11 0.11 -0.09 6.66 4.15 -0.94 0.67 115.11 126.78 2npu h GLN 2099Ca 0.29 -0.01 0.02 0.00 0.77 0.00 0.00 58.65 59.73 2npu h GLN 2099Cb -0.02 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.62 2npu h GLN 2099CO -0.05 0.07 -0.05 0.00 -1.93 0.00 0.00 178.83 176.86 2npu h ALA 2100N 1.15 0.02 -1.00 3.38 0.00 -0.84 0.14 119.26 122.11 2npu h ALA 2100Ca 0.09 0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.08 2npu h ALA 2100Cb 0.09 0.12 -0.06 0.00 0.00 0.00 0.00 17.79 17.95 2npu h ALA 2100CO -0.13 -0.52 0.66 -1.49 0.00 0.00 0.00 179.25 177.77 2npu h TRP 2101N -0.05 1.23 -0.08 0.00 -0.00 -0.79 -0.64 115.95 115.61 2npu h TRP 2101Ca 0.06 0.03 0.03 0.00 -0.00 0.00 0.00 58.89 59.00 2npu h TRP 2101Cb 0.14 -0.41 -0.03 0.00 -0.00 0.00 0.00 29.16 28.85 2npu h TRP 2101CO -0.17 0.70 -0.09 0.22 -0.00 0.00 0.00 178.44 179.10 2npu h ASP 2102N 1.26 -0.28 0.04 -3.49 3.58 0.17 0.63 116.42 118.33 2npu h ASP 2102Ca 0.40 0.06 0.03 0.00 0.42 0.00 0.00 57.03 57.93 2npu h ASP 2102Cb 0.02 0.14 -0.04 0.00 1.72 0.00 0.00 39.33 41.16 2npu h ASP 2102CO -0.13 -0.13 -0.25 -0.07 -2.88 0.00 0.00 179.24 175.79 2npu h LEU 2103N -0.12 -0.72 0.13 2.28 4.07 0.16 -0.74 115.31 120.38 2npu h LEU 2103Ca 0.06 0.09 0.02 0.00 0.08 0.00 0.00 57.88 58.13 2npu h LEU 2103Cb 0.21 0.29 -0.03 0.00 1.08 0.00 0.00 40.66 42.20 2npu h LEU 2103CO -0.15 -0.32 -0.28 1.88 -1.08 0.00 0.00 178.44 178.48 2npu h TYR 2104N -0.41 -0.75 -1.06 1.13 0.05 -0.69 -1.29 116.97 113.95 2npu h TYR 2104Ca 0.05 0.02 0.28 0.00 0.05 0.00 0.00 58.73 59.13 2npu h TYR 2104Cb 0.47 0.31 -0.10 0.00 1.01 0.00 0.00 36.73 38.42 2npu h TYR 2104CO -0.26 -0.39 0.67 -0.92 -1.05 0.00 0.00 178.16 176.21 2npu h TYR 2105N -0.50 0.70 0.38 4.88 5.03 0.58 1.87 116.97 129.91 2npu h TYR 2105Ca 0.03 0.03 -0.02 0.00 2.58 0.00 0.00 58.73 61.34 2npu h TYR 2105Cb 0.52 -0.20 0.00 0.00 1.55 0.00 0.00 36.73 38.61 2npu h TYR 2105CO -0.25 0.03 -0.18 1.25 -1.32 0.00 0.00 178.16 177.69 2npu h HIS 2106N 0.39 -0.47 -0.33 -3.82 2.76 -0.01 1.54 115.15 115.20 2npu h HIS 2106Ca 0.63 -0.01 -0.05 0.00 -2.20 0.00 0.00 60.37 58.73 2npu h HIS 2106Cb 1.58 0.16 -0.01 0.00 1.55 0.00 0.00 27.41 30.68 2npu h HIS 2106CO -0.00 -0.20 -0.01 -0.39 -1.30 0.00 0.00 177.93 176.03 2npu h VAL 2107N -0.68 1.26 0.00 5.26 -1.51 -0.19 -0.51 116.25 119.87 2npu h VAL 2107Ca -0.05 -0.98 -0.06 0.00 -1.23 0.00 0.00 66.70 64.38 2npu h VAL 2107Cb 0.49 1.24 -0.01 0.00 -2.13 0.00 0.00 31.29 30.88 2npu h VAL 2107CO 0.09 0.32 -0.28 -0.26 -1.23 0.00 0.00 177.57 176.21 2npu h PHE 2108N 0.39 0.00 -0.00 5.19 -1.00 0.28 -1.20 116.94 120.61 2npu h PHE 2108Ca 0.09 0.00 -0.18 0.00 2.81 0.00 0.00 57.97 60.70 2npu h PHE 2108Cb 0.46 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 40.00 2npu h PHE 2108CO 0.04 0.28 -0.82 -0.09 -1.61 0.00 0.00 178.31 176.11 2npu h ARG 2109N 0.00 0.06 0.06 1.51 2.43 0.26 -3.29 114.38 115.41 2npu h ARG 2109Ca -0.00 -0.06 -0.00 0.00 -0.81 0.00 0.00 59.98 59.10 2npu h ARG 2109Cb 0.50 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 2npu h ARG 2109CO 0.04 0.84 -0.03 -0.09 -1.51 0.00 0.00 179.97 179.22 2npu h ARG 2110N 0.03 -0.08 -1.36 0.20 1.12 -0.45 0.18 114.38 114.02 2npu h ARG 2110Ca -0.02 0.01 0.40 0.00 -1.11 0.00 0.00 59.98 59.25 2npu h ARG 2110Cb 1.43 0.02 -0.05 0.00 -0.01 0.00 0.00 29.97 31.35 2npu h ARG 2110CO 0.11 0.47 1.16 -0.84 -3.11 0.00 0.00 179.97 177.76 2npu h ILE 2111N -0.71 0.11 0.00 1.20 3.07 -1.32 0.29 117.51 120.15 2npu h ILE 2111Ca -0.01 0.00 -0.28 0.00 1.55 0.00 0.00 64.86 66.12 2npu h ILE 2111Cb 0.59 0.14 -0.04 0.00 -0.27 0.00 0.00 36.82 37.24 2npu h ILE 2111CO 0.01 0.00 -1.62 -1.20 -1.05 0.00 0.00 178.15 174.29 2npu n SER 2112N -3.73 1.89 -0.72 2.16 7.64 -1.15 -4.15 113.62 115.57 2npu n SER 2112Ca 0.30 0.41 0.54 0.00 1.01 0.00 0.00 58.87 61.13 2npu n SER 2112Cb 1.58 -0.90 0.83 0.00 -1.01 0.00 0.00 64.21 64.71 2npu n SER 2112CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 2npu n LYS 2113N -4.39 -0.00 0.00 1.43 3.00 0.83 -4.86 118.16 114.17 2npu n LYS 2113Ca -0.37 1.09 0.00 0.00 -0.00 0.00 0.00 58.31 59.03 2npu n LYS 2113Cb 0.71 -2.52 0.00 0.00 0.00 0.00 0.00 35.03 33.22 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.40 178.34