#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 0.92 -1.20 0.03 4.11 -1.98 -3.43 114.58 113.04 2npu h GLU 2015Ca 0.00 -0.31 0.00 0.00 0.07 0.00 0.00 59.36 59.12 2npu h GLU 2015Cb 0.00 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.18 2npu h GLU 2015CO 0.00 0.96 0.00 -0.11 0.07 0.00 0.00 179.01 179.93 2npu n LEU 2016N -4.16 -1.83 -4.08 3.06 -0.00 -1.26 -3.61 117.00 105.11 2npu n LEU 2016Ca 0.02 0.00 -0.58 0.00 -0.00 0.00 0.00 56.01 55.45 2npu n LEU 2016Cb 0.37 -0.92 -0.09 0.00 -0.00 0.00 0.00 43.42 42.78 2npu n LEU 2016CO 0.44 0.00 1.20 -0.38 -0.00 0.00 0.00 177.39 178.64 2npu n ILE 2017N 0.25 0.00 -3.64 1.96 2.08 -1.26 -4.85 119.36 113.91 2npu n ILE 2017Ca 0.00 0.00 -0.02 0.00 0.56 0.00 0.00 62.75 63.29 2npu n ILE 2017Cb 0.00 -0.45 -0.03 0.00 -0.75 0.00 0.00 39.64 38.41 2npu n ILE 2017CO 0.00 0.00 0.00 -0.60 0.56 0.00 0.00 176.55 176.51 2npu s ARG 2018N 3.56 0.05 0.13 0.38 3.52 -1.26 -5.10 118.95 120.22 2npu s ARG 2018Ca 0.98 -0.00 -0.29 0.00 -0.13 0.00 0.00 55.73 56.29 2npu s ARG 2018Cb -1.34 0.02 -0.16 0.00 -1.56 0.00 0.00 34.95 31.91 2npu s ARG 2018CO 0.68 -0.02 0.63 1.55 -0.81 0.00 0.00 175.30 177.34 2npu n VAL 2019N 0.30 1.27 0.08 7.11 3.14 -1.26 -4.90 118.33 124.07 2npu n VAL 2019Ca 0.02 -0.32 -0.04 0.00 -2.96 0.00 0.00 64.34 61.04 2npu n VAL 2019Cb 0.58 0.00 -0.02 0.00 -1.06 0.00 0.00 33.84 33.34 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 1.49 -0.28 -5.44 1.45 0.13 -2.00 -3.40 132.00 123.95 2npu h PRO 2020Ca -0.32 0.02 -0.65 0.00 -0.87 0.00 0.00 66.00 64.17 2npu h PRO 2020Cb 1.32 0.06 -0.15 0.00 0.13 0.00 0.00 31.00 32.37 2npu h PRO 2020CO 0.55 -0.19 1.04 0.96 -0.23 0.00 0.00 178.00 180.13 2npu s ILE 2021N -2.48 4.41 -0.21 -3.56 -0.00 -1.26 -4.89 121.20 113.21 2npu s ILE 2021Ca -0.04 -1.18 -0.32 0.00 -0.00 0.00 0.00 60.65 59.11 2npu s ILE 2021Cb 0.00 -4.87 0.15 0.00 -0.00 0.00 0.00 42.46 37.75 2npu s ILE 2021CO 0.13 -1.65 1.21 -0.22 -0.00 0.00 0.00 174.94 174.40 2npu s LEU 2022N 3.60 -0.16 -0.05 0.37 2.96 -1.26 -5.04 118.68 119.10 2npu s LEU 2022Ca 0.36 0.09 -0.24 0.00 -0.22 0.00 0.00 54.13 54.13 2npu s LEU 2022Cb -0.04 1.40 -0.24 0.00 0.50 0.00 0.00 46.19 47.80 2npu s LEU 2022CO -0.08 -0.20 1.00 -0.50 -1.32 0.00 0.00 176.35 175.26 2npu h TRP 2023N 2.13 0.29 -0.32 5.38 4.06 -1.93 -3.06 115.95 122.50 2npu h TRP 2023Ca -0.11 -0.17 0.09 0.00 2.06 0.00 0.00 58.89 60.77 2npu h TRP 2023Cb 1.17 -0.03 -0.01 0.00 -1.00 0.00 0.00 29.16 29.29 2npu h TRP 2023CO 0.26 1.00 0.67 0.45 -3.56 0.00 0.00 178.44 177.25 2npu h HIS 2024N -0.49 0.00 -0.21 0.49 3.86 -1.96 1.62 115.15 118.45 2npu h HIS 2024Ca -0.04 0.00 -0.13 0.00 -1.16 0.00 0.00 60.37 59.04 2npu h HIS 2024Cb 1.09 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.55 2npu h HIS 2024CO 0.19 0.00 -0.40 1.49 0.86 0.00 0.00 177.93 180.06 2npu h GLU 2025N 0.00 0.48 0.01 2.45 4.22 -1.77 0.29 114.58 120.27 2npu h GLU 2025Ca 0.15 -0.24 -0.20 0.00 0.08 0.00 0.00 59.36 59.14 2npu h GLU 2025Cb 1.48 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.71 2npu h GLU 2025CO -0.00 0.81 -0.96 0.00 -2.18 0.00 0.00 179.01 176.67 2npu h MET 2026N 0.40 0.04 -0.09 1.92 -0.00 0.22 -0.85 114.93 116.58 2npu h MET 2026Ca 0.04 -0.06 -0.07 0.00 -0.00 0.00 0.00 59.70 59.61 2npu h MET 2026Cb 0.88 0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.50 2npu h MET 2026CO 0.07 0.97 -0.21 -1.49 -0.00 0.00 0.00 176.91 176.25 2npu h TRP 2027N 0.02 0.39 0.76 -0.10 4.06 -1.21 1.11 115.95 120.96 2npu h TRP 2027Ca -0.02 -0.15 -0.04 0.00 2.06 0.00 0.00 58.89 60.74 2npu h TRP 2027Cb 1.68 -0.07 0.01 0.00 -1.00 0.00 0.00 29.16 29.78 2npu h TRP 2027CO 0.01 0.83 -0.36 0.45 -3.56 0.00 0.00 178.44 175.80 2npu h HIS 2028N -0.16 -0.94 -0.57 0.49 3.86 -0.99 0.84 115.15 117.66 2npu h HIS 2028Ca -0.00 -0.02 -0.03 0.00 -1.16 0.00 0.00 60.37 59.16 2npu h HIS 2028Cb 0.82 0.31 -0.03 0.00 1.06 0.00 0.00 27.41 29.57 2npu h HIS 2028CO 0.11 -0.58 0.23 1.05 0.86 0.00 0.00 177.93 179.60 2npu h GLU 2029N -1.26 0.83 0.47 2.45 -0.00 -1.21 0.32 114.58 116.18 2npu h GLU 2029Ca -0.10 -0.12 -0.02 0.00 -0.00 0.00 0.00 59.36 59.11 2npu h GLU 2029Cb 0.79 -0.15 0.00 0.00 -0.00 0.00 0.00 28.75 29.39 2npu h GLU 2029CO 0.17 0.68 -0.23 0.78 -0.00 0.00 0.00 179.01 180.41 2npu h GLY 2030N 0.94 -0.67 1.99 1.06 0.00 0.13 -1.76 103.07 104.77 2npu h GLY 2030Ca 0.20 0.25 0.00 0.00 0.00 0.00 0.00 47.33 47.77 2npu h GLY 2030CO -0.02 -0.24 0.00 -2.00 0.00 0.00 0.00 176.54 174.28 2npu h LEU 2031N -0.64 0.00 0.01 3.11 5.85 -0.80 -1.30 115.31 121.54 2npu h LEU 2031Ca -0.07 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.68 2npu h LEU 2031Cb 0.49 0.00 -0.04 0.00 0.37 0.00 0.00 40.66 41.48 2npu h LEU 2031CO 0.11 0.00 -0.25 -0.33 -0.34 0.00 0.00 178.44 177.63 2npu h GLU 2032N 0.00 -0.37 0.06 1.25 4.39 -0.11 2.16 114.58 121.96 2npu h GLU 2032Ca 0.00 0.03 -0.00 0.00 0.34 0.00 0.00 59.36 59.73 2npu h GLU 2032Cb 0.01 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2npu h GLU 2032CO -0.00 -0.25 -0.03 1.49 -1.16 0.00 0.00 179.01 179.06 2npu h GLU 2033N -0.39 -0.07 -0.42 2.33 4.81 -0.72 -1.22 114.58 118.90 2npu h GLU 2033Ca 0.06 0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.35 2npu h GLU 2033Cb 0.47 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 29.81 2npu h GLU 2033CO -0.21 0.31 0.10 0.00 -0.73 0.00 0.00 179.01 178.49 2npu h ALA 2034N 0.44 0.47 -0.96 2.92 0.00 -1.07 0.09 119.26 121.15 2npu h ALA 2034Ca -0.01 0.07 0.06 0.00 0.00 0.00 0.00 54.91 55.03 2npu h ALA 2034Cb 0.42 0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.23 2npu h ALA 2034CO 0.01 -0.29 0.62 1.03 0.00 0.00 0.00 179.25 180.62 2npu h SER 2035N 0.25 1.00 -0.30 0.00 0.87 0.36 0.02 113.55 115.75 2npu h SER 2035Ca 0.20 0.00 -0.04 0.00 -1.23 0.00 0.00 61.79 60.73 2npu h SER 2035Cb 0.23 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 61.96 2npu h SER 2035CO -0.24 0.65 0.07 -0.09 -0.53 0.00 0.00 176.83 176.70 2npu h ARG 2036N 1.15 0.57 -0.23 2.24 2.43 0.15 2.01 114.38 122.69 2npu h ARG 2036Ca 0.40 -0.10 -0.14 0.00 -0.81 0.00 0.00 59.98 59.33 2npu h ARG 2036Cb 0.11 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.56 2npu h ARG 2036CO -0.16 0.54 -0.43 -0.07 -1.51 0.00 0.00 179.97 178.34 2npu h LEU 2037N 0.55 0.62 0.00 3.80 3.38 0.73 1.55 115.31 125.94 2npu h LEU 2037Ca 0.13 -0.29 -0.03 0.00 0.09 0.00 0.00 57.88 57.79 2npu h LEU 2037Cb 0.24 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 2npu h LEU 2037CO -0.00 0.97 -0.23 0.22 0.09 0.00 0.00 178.44 179.49 2npu h TYR 2038N 0.47 0.00 -0.04 1.13 3.20 -0.23 -2.32 116.97 119.18 2npu h TYR 2038Ca 0.03 0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.84 2npu h TYR 2038Cb 0.95 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.22 2npu h TYR 2038CO 0.04 0.44 -0.25 0.74 -1.64 0.00 0.00 178.16 177.49 2npu h PHE 2039N -1.00 0.32 0.10 -3.82 -1.00 0.31 -3.39 116.94 108.46 2npu h PHE 2039Ca -0.04 -0.15 -0.00 0.00 2.81 0.00 0.00 57.97 60.59 2npu h PHE 2039Cb 0.51 -0.05 0.00 0.00 3.61 0.00 0.00 35.95 40.02 2npu h PHE 2039CO 0.05 0.88 -0.05 0.78 -1.61 0.00 0.00 178.31 178.36 2npu h GLY 2040N -0.33 -0.14 0.00 -1.45 0.00 0.17 -3.48 103.07 97.83 2npu h GLY 2040Ca -0.02 0.05 0.00 0.00 0.00 0.00 0.00 47.33 47.36 2npu h GLY 2040CO 0.05 -0.05 0.00 1.18 0.00 0.00 0.00 176.54 177.72 2npu n GLU 2041N -2.82 0.97 -0.40 4.80 1.02 0.37 -4.95 120.64 119.63 2npu n GLU 2041Ca -0.02 0.00 0.07 0.00 -0.02 0.00 0.00 57.16 57.19 2npu n GLU 2041Cb 0.05 0.00 0.12 0.00 -0.02 0.00 0.00 31.44 31.60 2npu n GLU 2041CO 0.00 0.00 0.00 -2.13 1.18 0.00 0.00 177.13 176.18 2npu n ARG 2042N -0.86 1.02 -3.43 3.49 3.00 -0.91 -3.88 116.66 115.09 2npu n ARG 2042Ca 0.00 -2.44 -0.44 0.00 -0.00 0.00 0.00 57.85 54.98 2npu n ARG 2042Cb 0.00 -1.22 -0.05 0.00 0.00 0.00 0.00 32.46 31.18 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 -2.57 6.17 0.59 6.15 0.01 -1.10 -4.88 114.94 119.31 2npu s ASN 2043Ca 0.28 -2.36 0.34 0.00 -0.71 0.00 0.00 52.86 50.40 2npu s ASN 2043Cb 0.26 -2.11 1.85 0.00 0.41 0.00 0.00 41.25 41.66 2npu s ASN 2043CO -0.02 -0.63 2.21 0.58 -1.51 0.00 0.00 177.10 177.74 2npu h VAL 2044N 5.38 0.34 -0.76 1.60 2.07 -1.93 -1.06 116.25 121.89 2npu h VAL 2044Ca -0.07 -0.21 0.08 0.00 0.82 0.00 0.00 66.70 67.33 2npu h VAL 2044Cb 1.05 1.15 -0.05 0.00 -1.52 0.00 0.00 31.29 31.92 2npu h VAL 2044CO 0.83 0.04 0.50 0.07 0.02 0.00 0.00 177.57 179.03 2npu h LYS 2045N 0.00 0.72 -0.37 1.57 -0.00 -1.95 -1.63 116.57 114.92 2npu h LYS 2045Ca -0.00 -0.04 0.08 0.00 -0.00 0.00 0.00 60.65 60.68 2npu h LYS 2045Cb 0.15 -0.16 -0.08 0.00 -0.00 0.00 0.00 32.23 32.14 2npu h LYS 2045CO 0.00 0.48 -0.14 0.78 -0.00 0.00 0.00 179.45 180.57 2npu h GLY 2046N 0.75 0.18 0.78 0.07 0.00 -1.56 0.57 103.07 103.85 2npu h GLY 2046Ca 0.34 0.18 -0.02 0.00 0.00 0.00 0.00 47.33 47.84 2npu h GLY 2046CO -0.12 -0.17 -0.15 1.98 0.00 0.00 0.00 176.54 178.08 2npu h MET 2047N -0.07 -0.40 -0.59 4.80 1.85 -1.48 0.88 114.93 119.93 2npu h MET 2047Ca 0.18 0.03 0.11 0.00 -0.61 0.00 0.00 59.70 59.41 2npu h MET 2047Cb 0.35 0.09 -0.09 0.00 0.43 0.00 0.00 31.60 32.38 2npu h MET 2047CO -0.42 -0.12 0.11 0.74 -0.40 0.00 0.00 176.91 176.81 2npu h PHE 2048N -0.64 0.16 0.00 1.39 -1.00 -0.99 1.26 116.94 117.11 2npu h PHE 2048Ca -0.04 0.04 0.00 0.00 2.81 0.00 0.00 57.97 60.77 2npu h PHE 2048Cb 0.46 0.02 0.00 0.00 3.61 0.00 0.00 35.95 40.04 2npu h PHE 2048CO 0.00 -0.05 0.00 -0.85 -1.61 0.00 0.00 178.31 175.80 2npu n GLU 2049N -5.15 0.22 0.01 1.51 -0.00 0.20 0.52 120.64 117.95 2npu n GLU 2049Ca 0.09 0.35 -0.22 0.00 -0.00 0.00 0.00 57.16 57.38 2npu n GLU 2049Cb 0.32 -1.85 -0.14 0.00 -0.00 0.00 0.00 31.44 29.77 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.13 177.41 2npu h VAL 2050N 0.00 0.89 0.14 3.84 2.07 0.27 -3.34 116.25 120.13 2npu h VAL 2050Ca 0.00 -2.39 -0.31 0.00 0.82 0.00 0.00 66.70 64.83 2npu h VAL 2050Cb 0.50 2.63 0.03 0.00 -1.52 0.00 0.00 31.29 32.93 2npu h VAL 2050CO 0.00 0.76 -1.29 -0.07 0.02 0.00 0.00 177.57 176.99 2npu h LEU 2051N -0.18 0.88 -0.90 2.57 3.38 0.14 -2.34 115.31 118.86 2npu h LEU 2051Ca -0.35 -0.84 0.15 0.00 0.09 0.00 0.00 57.88 56.93 2npu h LEU 2051Cb 1.86 -0.28 -0.15 0.00 0.09 0.00 0.00 40.66 42.18 2npu h LEU 2051CO 0.07 1.63 -0.36 -0.33 0.09 0.00 0.00 178.44 179.54 2npu h GLU 2052N 0.25 -0.04 -0.02 1.13 5.08 -0.10 1.50 114.58 122.39 2npu h GLU 2052Ca -0.20 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.09 2npu h GLU 2052Cb 1.96 0.01 0.01 0.00 0.50 0.00 0.00 28.75 31.22 2npu h GLU 2052CO 0.25 -0.02 -0.28 -1.00 -1.00 0.00 0.00 179.01 176.95 2npu h PRO 2053N -0.04 0.22 -0.24 2.33 0.13 -1.68 -1.63 132.00 131.09 2npu h PRO 2053Ca 0.33 -0.21 0.06 0.00 -0.87 0.00 0.00 66.00 65.31 2npu h PRO 2053Cb 0.59 0.06 -0.07 0.00 0.13 0.00 0.00 31.00 31.71 2npu h PRO 2053CO -0.92 0.91 -0.34 -0.07 -0.23 0.00 0.00 178.00 177.36 2npu h LEU 2054N -0.40 -1.08 0.13 1.56 3.38 -0.62 1.93 115.31 120.21 2npu h LEU 2054Ca -0.03 0.17 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 2npu h LEU 2054Cb 1.00 0.47 0.00 0.00 0.09 0.00 0.00 40.66 42.22 2npu h LEU 2054CO 0.06 -0.35 -0.06 0.45 0.09 0.00 0.00 178.44 178.62 2npu h HIS 2055N -0.35 -0.16 -0.34 1.13 3.86 0.20 -1.79 115.15 117.70 2npu h HIS 2055Ca 0.12 -0.00 0.07 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.55 0.05 -0.06 0.00 1.06 0.00 0.00 27.41 29.01 2npu h HIS 2055CO -0.47 -0.10 -0.06 0.00 0.86 0.00 0.00 177.93 178.16 2npu h ALA 2056N 0.70 0.25 -0.97 2.45 0.00 -0.34 0.56 119.26 121.90 2npu h ALA 2056Ca -0.02 0.12 0.20 0.00 0.00 0.00 0.00 54.91 55.22 2npu h ALA 2056Cb 0.13 0.23 -0.09 0.00 0.00 0.00 0.00 17.79 18.07 2npu h ALA 2056CO 0.03 -0.45 0.62 1.98 0.00 0.00 0.00 179.25 181.43 2npu h MET 2057N 0.02 0.58 -0.12 0.00 -1.53 0.34 0.40 114.93 114.62 2npu h MET 2057Ca 0.16 -0.03 -0.13 0.00 -3.44 0.00 0.00 59.70 56.26 2npu h MET 2057Cb 0.24 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.15 2npu h MET 2057CO -0.33 0.38 -0.48 0.52 0.14 0.00 0.00 176.91 177.14 2npu h MET 2058N 0.59 0.31 0.22 0.39 2.86 -0.06 1.72 114.93 120.96 2npu h MET 2058Ca 0.54 -0.17 -0.01 0.00 -2.06 0.00 0.00 59.70 58.00 2npu h MET 2058Cb 1.07 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.74 2npu h MET 2058CO -0.29 0.72 -0.11 0.93 1.06 0.00 0.00 176.91 179.22 2npu h GLU 2059N 0.25 -0.29 0.00 1.72 5.08 0.83 -3.04 114.58 119.13 2npu h GLU 2059Ca 0.01 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 2npu h GLU 2059Cb 0.94 0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.25 2npu h GLU 2059CO 0.08 -0.19 0.00 0.07 -1.00 0.00 0.00 179.01 177.96 2npu h ARG 2060N -0.75 0.00 -2.59 2.33 0.11 -0.78 -3.33 114.38 109.38 2npu h ARG 2060Ca -0.03 0.00 -0.61 0.00 0.10 0.00 0.00 59.98 59.44 2npu h ARG 2060Cb 0.23 0.00 -0.42 0.00 1.11 0.00 0.00 29.97 30.89 2npu h ARG 2060CO 0.05 0.00 -0.62 0.41 0.10 0.00 0.00 179.97 179.91 2npu n GLY 2061N 0.38 4.30 0.00 0.08 0.00 0.59 -5.04 105.19 105.50 2npu n GLY 2061Ca 0.02 -2.60 0.00 0.00 0.00 0.00 0.00 46.02 43.44 2npu n GLY 2061CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2npu n PRO 2062N 1.43 0.57 0.00 1.61 -0.04 -1.15 -3.96 135.00 133.46 2npu n PRO 2062Ca 0.25 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.71 2npu n PRO 2062Cb 0.39 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.85 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 -0.35 0.00 -3.61 0.54 7.27 -1.26 -5.04 117.38 114.92 2npu n GLN 2063Ca 0.00 0.00 -0.00 0.00 0.07 0.00 0.00 57.00 57.07 2npu n GLN 2063Cb 0.00 -0.21 -0.01 0.00 2.41 0.00 0.00 30.24 32.43 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 0.07 0.00 0.00 177.06 177.05 2npu s THR 2064N -1.95 0.00 0.59 1.69 -1.32 -1.26 -4.93 115.64 108.45 2npu s THR 2064Ca 0.00 -0.01 0.29 0.00 -1.21 0.00 0.00 61.69 60.76 2npu s THR 2064Cb 0.00 -1.34 0.40 0.00 -1.51 0.00 0.00 72.50 70.06 2npu s THR 2064CO 0.00 0.00 1.76 0.25 -2.21 0.00 0.00 174.62 174.42 2npu h LEU 2065N 2.00 0.00 -0.36 9.08 7.12 -2.03 1.60 115.31 132.72 2npu h LEU 2065Ca -0.13 0.00 -0.19 0.00 0.13 0.00 0.00 57.88 57.69 2npu h LEU 2065Cb 1.15 0.00 -0.00 0.00 -0.53 0.00 0.00 40.66 41.28 2npu h LEU 2065CO 0.22 0.00 -0.72 0.11 -0.13 0.00 0.00 178.44 177.92 2npu h LYS 2066N 0.00 0.51 -0.30 1.25 1.57 -2.04 -2.93 116.57 114.63 2npu h LYS 2066Ca 0.31 -0.41 0.09 0.00 -1.87 0.00 0.00 60.65 58.77 2npu h LYS 2066Cb 1.66 0.08 -0.01 0.00 0.08 0.00 0.00 32.23 34.04 2npu h LYS 2066CO -0.00 1.03 0.70 1.05 -0.57 0.00 0.00 179.45 181.66 2npu h GLU 2067N 0.35 0.00 -0.81 3.15 -0.00 0.20 0.36 114.58 117.83 2npu h GLU 2067Ca -0.03 0.00 0.12 0.00 -0.00 0.00 0.00 59.36 59.44 2npu h GLU 2067Cb 1.31 0.00 -0.08 0.00 -0.00 0.00 0.00 28.75 29.97 2npu h GLU 2067CO 0.13 0.00 0.44 1.79 -0.00 0.00 0.00 179.01 181.37 2npu h THR 2068N 0.00 0.82 -0.67 -1.06 1.35 -1.55 0.34 112.91 112.14 2npu h THR 2068Ca 0.14 -0.24 0.11 0.00 -0.55 0.00 0.00 66.41 65.87 2npu h THR 2068Cb 1.54 0.08 -0.08 0.00 -1.73 0.00 0.00 68.15 67.96 2npu h THR 2068CO -0.00 0.13 0.28 -1.28 -0.25 0.00 0.00 175.52 174.39 2npu h SER 2069N 0.69 0.30 0.18 5.36 0.87 -0.50 1.74 113.55 122.17 2npu h SER 2069Ca 0.42 0.08 -0.01 0.00 -1.23 0.00 0.00 61.79 61.05 2npu h SER 2069Cb 0.48 0.05 0.00 0.00 -0.44 0.00 0.00 62.40 62.49 2npu h SER 2069CO -0.30 0.16 -0.08 0.15 -0.53 0.00 0.00 176.83 176.23 2npu h PHE 2070N 0.47 -0.22 -0.70 2.24 3.57 -1.21 1.30 116.94 122.39 2npu h PHE 2070Ca 0.35 -0.01 0.10 0.00 3.53 0.00 0.00 57.97 61.94 2npu h PHE 2070Cb 0.44 0.07 -0.05 0.00 2.79 0.00 0.00 35.95 39.21 2npu h PHE 2070CO -0.15 0.20 0.46 -0.97 -2.23 0.00 0.00 178.31 175.62 2npu h ASN 2071N -0.85 0.51 0.09 0.41 -0.73 -0.12 -1.81 115.58 113.08 2npu h ASN 2071Ca -0.02 0.01 -0.14 0.00 1.87 0.00 0.00 56.30 58.02 2npu h ASN 2071Cb 0.52 -0.09 0.01 0.00 0.27 0.00 0.00 38.32 39.03 2npu h ASN 2071CO 0.04 0.30 -0.66 1.56 -0.37 0.00 0.00 177.43 178.30 2npu h GLN 2072N 0.56 0.20 -0.88 6.67 4.20 0.26 1.40 115.11 127.52 2npu h GLN 2072Ca 0.32 -0.33 0.16 0.00 0.06 0.00 0.00 58.65 58.86 2npu h GLN 2072Cb 0.51 0.12 -0.16 0.00 0.30 0.00 0.00 27.48 28.26 2npu h GLN 2072CO -0.11 1.16 -0.29 0.00 -0.67 0.00 0.00 178.83 178.92 2npu h ALA 2073N 0.02 0.36 0.00 3.87 0.00 0.24 0.31 119.26 124.06 2npu h ALA 2073Ca -0.13 0.30 0.00 0.00 0.00 0.00 0.00 54.91 55.08 2npu h ALA 2073Cb 1.46 0.80 0.00 0.00 0.00 0.00 0.00 17.79 20.05 2npu h ALA 2073CO 0.08 -0.51 -1.12 0.66 0.00 0.00 0.00 179.25 178.36 2npu n TYR 2074N -5.52 0.00 -0.50 0.00 4.01 -0.75 -4.43 117.16 109.97 2npu n TYR 2074Ca 0.11 0.00 0.41 0.00 -0.16 0.00 0.00 57.90 58.26 2npu n TYR 2074Cb 0.42 -0.10 0.70 0.00 -0.31 0.00 0.00 39.34 40.05 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 4.37 0.97 1.15 2.72 0.00 0.41 1.44 103.07 114.14 2npu h GLY 2075Ca 0.00 -0.08 -0.31 0.00 0.00 0.00 0.00 47.33 46.94 2npu h GLY 2075CO 0.00 -0.31 -1.36 3.21 0.00 0.00 0.00 176.54 178.08 2npu h ARG 2076N 0.05 0.50 0.84 4.80 2.47 -1.76 -2.56 114.38 118.72 2npu h ARG 2076Ca 0.84 -0.86 -0.04 0.00 -1.26 0.00 0.00 59.98 58.67 2npu h ARG 2076Cb 2.85 0.32 0.01 0.00 -1.65 0.00 0.00 29.97 31.50 2npu h ARG 2076CO -0.32 1.41 -0.40 -0.44 0.56 0.00 0.00 179.97 180.78 2npu h ASP 2077N 0.05 -0.95 -0.78 7.04 5.19 0.15 -1.80 116.42 125.31 2npu h ASP 2077Ca -0.24 0.02 0.13 0.00 -0.62 0.00 0.00 57.03 56.33 2npu h ASP 2077Cb 2.08 0.25 -0.09 0.00 0.18 0.00 0.00 39.33 41.74 2npu h ASP 2077CO 0.25 -0.63 0.37 -0.07 -3.12 0.00 0.00 179.24 176.04 2npu h LEU 2078N -1.21 0.42 -0.48 1.55 4.07 -0.35 0.51 115.31 119.82 2npu h LEU 2078Ca -0.11 0.09 0.10 0.00 0.08 0.00 0.00 57.88 58.03 2npu h LEU 2078Cb 0.87 0.03 -0.09 0.00 1.08 0.00 0.00 40.66 42.55 2npu h LEU 2078CO 0.19 0.18 -0.10 -0.03 -1.08 0.00 0.00 178.44 177.60 2npu h MET 2079N 0.55 0.02 -0.06 1.13 4.05 -1.21 1.18 114.93 120.59 2npu h MET 2079Ca 0.42 -0.00 -0.05 0.00 -0.28 0.00 0.00 59.70 59.79 2npu h MET 2079Cb 0.59 -0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.38 2npu h MET 2079CO -0.36 0.01 -0.14 1.49 0.23 0.00 0.00 176.91 178.14 2npu h GLU 2080N 0.02 0.21 -0.71 0.39 4.81 -0.24 -1.84 114.58 117.21 2npu h GLU 2080Ca 0.23 -0.14 0.11 0.00 -0.13 0.00 0.00 59.36 59.43 2npu h GLU 2080Cb 0.36 0.02 -0.08 0.00 0.63 0.00 0.00 28.75 29.68 2npu h GLU 2080CO -0.48 0.74 0.33 0.00 -0.73 0.00 0.00 179.01 178.87 2npu h ALA 2081N 0.47 0.98 -0.65 2.92 0.00 0.55 0.76 119.26 124.30 2npu h ALA 2081Ca 0.00 0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.92 2npu h ALA 2081Cb 0.74 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 2npu h ALA 2081CO 0.03 -0.11 0.16 0.37 0.00 0.00 0.00 179.25 179.70 2npu h GLN 2082N 0.54 1.02 -0.80 0.00 5.75 0.14 -1.09 115.11 120.68 2npu h GLN 2082Ca 0.36 -0.23 0.03 0.00 -0.15 0.00 0.00 58.65 58.67 2npu h GLN 2082Cb 0.44 -0.14 -0.04 0.00 1.07 0.00 0.00 27.48 28.80 2npu h GLN 2082CO -0.31 0.90 0.52 1.49 -2.65 0.00 0.00 178.83 178.79 2npu h GLU 2083N 0.97 0.95 -0.03 1.69 4.81 -0.02 0.31 114.58 123.26 2npu h GLU 2083Ca 0.21 -0.06 -0.16 0.00 -0.13 0.00 0.00 59.36 59.22 2npu h GLU 2083Cb 0.34 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 29.50 2npu h GLU 2083CO 0.00 0.63 -0.71 -1.49 -0.73 0.00 0.00 179.01 176.71 2npu h TRP 2084N 0.98 0.25 -0.08 0.92 4.06 -0.66 -0.39 115.95 121.03 2npu h TRP 2084Ca 0.32 -0.11 -0.01 0.00 2.06 0.00 0.00 58.89 61.15 2npu h TRP 2084Cb 0.04 -0.04 -0.00 0.00 -1.00 0.00 0.00 29.16 28.16 2npu h TRP 2084CO -0.00 0.83 0.02 0.00 -3.56 0.00 0.00 178.44 175.73 2npu h ARG 2086N -0.09 1.04 -0.35 0.00 -0.00 -0.42 -0.07 114.38 114.50 2npu h ARG 2086Ca 0.03 -0.23 -0.02 0.00 -0.50 0.00 0.00 59.98 59.26 2npu h ARG 2086Cb 0.27 -0.15 -0.02 0.00 0.00 0.00 0.00 29.97 30.07 2npu h ARG 2086CO 0.00 0.91 0.11 -0.22 0.00 0.00 0.00 179.97 180.77 2npu h LYS 2087N 0.97 0.49 -0.07 0.04 3.11 -0.88 -0.15 116.57 120.09 2npu h LYS 2087Ca 0.21 -0.07 -0.05 0.00 -2.81 0.00 0.00 60.65 57.93 2npu h LYS 2087Cb 0.30 -0.09 0.00 0.00 -1.00 0.00 0.00 32.23 31.44 2npu h LYS 2087CO -0.01 0.44 -0.16 -0.92 -2.81 0.00 0.00 179.45 175.99 2npu h TYR 2088N 0.49 0.30 0.00 1.91 3.20 -0.13 1.11 116.97 123.85 2npu h TYR 2088Ca 0.12 -0.11 -0.02 0.00 3.14 0.00 0.00 58.73 61.86 2npu h TYR 2088Cb 0.15 -0.05 -0.00 0.00 1.54 0.00 0.00 36.73 38.36 2npu h TYR 2088CO 0.01 0.77 -0.10 0.52 -1.64 0.00 0.00 178.16 177.72 2npu h MET 2089N -0.26 0.00 0.00 1.82 2.86 -0.67 1.91 114.93 120.59 2npu h MET 2089Ca -0.00 0.00 -0.16 0.00 -2.06 0.00 0.00 59.70 57.48 2npu h MET 2089Cb 0.76 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.40 2npu h MET 2089CO 0.04 0.10 -0.96 -0.22 1.06 0.00 0.00 176.91 176.93 2npu h LYS 2090N 0.00 0.00 0.00 1.72 1.63 -0.97 -3.43 116.57 115.52 2npu h LYS 2090Ca -0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 2npu h LYS 2090Cb 0.18 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.81 2npu h LYS 2090CO 0.01 0.78 -0.06 0.77 -3.45 0.00 0.00 179.45 177.50 2npu h SER 2091N -1.00 0.00 0.00 4.20 0.02 0.14 -3.51 113.55 113.40 2npu h SER 2091Ca -0.24 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.71 2npu h SER 2091Cb 1.09 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.63 2npu h SER 2091CO -0.14 0.23 0.00 0.61 -1.14 0.00 0.00 176.83 176.38 2npu n GLY 2092N 1.85 -0.16 3.18 -3.77 0.00 0.65 -4.98 105.19 101.96 2npu n GLY 2092Ca -0.01 -0.73 -0.12 0.00 0.00 0.00 0.00 46.02 45.16 2npu n GLY 2092CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2npu s ASN 2093N 0.00 -0.37 0.10 1.61 2.47 -1.26 -5.04 114.94 112.44 2npu s ASN 2093Ca 0.00 0.69 -0.14 0.00 0.42 0.00 0.00 52.86 53.84 2npu s ASN 2093Cb 0.00 0.62 -0.14 0.00 -1.45 0.00 0.00 41.25 40.28 2npu s ASN 2093CO 0.00 -0.16 1.32 1.62 -3.72 0.00 0.00 177.10 176.17 2npu h VAL 2094N 5.32 1.29 -0.27 -5.21 3.04 -1.98 -0.54 116.25 117.91 2npu h VAL 2094Ca -0.34 -1.85 0.05 0.00 -1.01 0.00 0.00 66.70 63.55 2npu h VAL 2094Cb 1.18 1.90 -0.05 0.00 -2.01 0.00 0.00 31.29 32.31 2npu h VAL 2094CO 0.32 0.59 -0.06 0.50 -1.01 0.00 0.00 177.57 177.91 2npu h LYS 2095N 0.49 0.01 -0.30 4.17 3.64 -1.98 1.39 116.57 123.99 2npu h LYS 2095Ca -0.03 -0.00 -0.04 0.00 -1.27 0.00 0.00 60.65 59.31 2npu h LYS 2095Cb 1.27 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.07 2npu h LYS 2095CO 0.14 0.00 0.04 0.38 -2.27 0.00 0.00 179.45 177.74 2npu h ASP 2096N 0.01 0.49 -0.84 4.20 3.04 -1.95 -1.65 116.42 119.72 2npu h ASP 2096Ca 0.13 -0.27 0.04 0.00 -3.24 0.00 0.00 57.03 53.68 2npu h ASP 2096Cb 0.19 -0.13 -0.05 0.00 -1.04 0.00 0.00 39.33 38.31 2npu h ASP 2096CO -0.27 0.64 0.55 0.25 -2.04 0.00 0.00 179.24 178.37 2npu h LEU 2097N 0.32 0.89 0.05 0.15 5.85 -0.30 -1.41 115.31 120.86 2npu h LEU 2097Ca 0.09 -0.01 -0.00 0.00 0.84 0.00 0.00 57.88 58.80 2npu h LEU 2097Cb 0.37 -0.20 0.00 0.00 0.37 0.00 0.00 40.66 41.19 2npu h LEU 2097CO 0.01 0.61 -0.02 0.74 -0.34 0.00 0.00 178.44 179.43 2npu h THR 2098N 1.03 1.02 -0.44 1.05 2.02 0.23 -0.92 112.91 116.90 2npu h THR 2098Ca 0.34 -0.20 0.07 0.00 0.77 0.00 0.00 66.41 67.39 2npu h THR 2098Cb 0.05 1.15 -0.06 0.00 -1.74 0.00 0.00 68.15 67.55 2npu h THR 2098CO -0.10 0.05 0.08 -0.61 0.37 0.00 0.00 175.52 175.31 2npu h GLN 2099N -0.15 0.20 -0.34 6.66 4.15 -0.66 0.59 115.11 125.55 2npu h GLN 2099Ca -0.01 -0.01 0.05 0.00 0.77 0.00 0.00 58.65 59.45 2npu h GLN 2099Cb 0.13 -0.05 -0.04 0.00 0.21 0.00 0.00 27.48 27.73 2npu h GLN 2099CO 0.01 0.13 0.08 0.00 -1.93 0.00 0.00 178.83 177.12 2npu h ALA 2100N 1.35 0.37 -0.86 3.38 0.00 -1.08 1.00 119.26 123.42 2npu h ALA 2100Ca 0.22 0.06 0.11 0.00 0.00 0.00 0.00 54.91 55.30 2npu h ALA 2100Cb 0.28 0.07 -0.06 0.00 0.00 0.00 0.00 17.79 18.07 2npu h ALA 2100CO -0.29 -0.32 0.56 -1.49 0.00 0.00 0.00 179.25 177.70 2npu h TRP 2101N 0.20 0.86 -0.22 0.00 4.06 -0.04 0.36 115.95 121.18 2npu h TRP 2101Ca 0.16 0.02 0.01 0.00 2.06 0.00 0.00 58.89 61.14 2npu h TRP 2101Cb 0.16 -0.28 -0.02 0.00 -1.00 0.00 0.00 29.16 28.03 2npu h TRP 2101CO -0.17 0.38 0.12 0.22 -3.56 0.00 0.00 178.44 175.43 2npu h ASP 2102N 0.78 0.19 0.04 -3.49 3.58 0.14 0.34 116.42 118.00 2npu h ASP 2102Ca 0.41 0.00 0.03 0.00 0.42 0.00 0.00 57.03 57.89 2npu h ASP 2102Cb 0.51 -0.03 -0.04 0.00 1.72 0.00 0.00 39.33 41.48 2npu h ASP 2102CO -0.17 0.14 -0.25 -0.07 -2.88 0.00 0.00 179.24 176.01 2npu h LEU 2103N 0.26 -0.73 0.39 2.28 4.07 0.25 0.90 115.31 122.73 2npu h LEU 2103Ca 0.09 0.10 -0.01 0.00 0.08 0.00 0.00 57.88 58.14 2npu h LEU 2103Cb 0.01 0.29 -0.02 0.00 1.08 0.00 0.00 40.66 42.02 2npu h LEU 2103CO -0.05 -0.33 -0.36 1.88 -1.08 0.00 0.00 178.44 178.50 2npu h TYR 2104N -0.41 -0.98 -1.02 1.13 0.05 -0.93 -1.52 116.97 113.30 2npu h TYR 2104Ca 0.05 0.00 0.27 0.00 0.05 0.00 0.00 58.73 59.11 2npu h TYR 2104Cb 0.47 0.38 -0.07 0.00 1.01 0.00 0.00 36.73 38.52 2npu h TYR 2104CO -0.27 -0.51 0.69 -0.92 -1.05 0.00 0.00 178.16 176.10 2npu h TYR 2105N -0.77 0.36 0.43 4.88 5.03 -0.08 1.08 116.97 127.90 2npu h TYR 2105Ca -0.03 0.01 -0.02 0.00 2.58 0.00 0.00 58.73 61.27 2npu h TYR 2105Cb 0.68 -0.11 0.00 0.00 1.55 0.00 0.00 36.73 38.86 2npu h TYR 2105CO -0.19 0.05 -0.21 1.25 -1.32 0.00 0.00 178.16 177.74 2npu h HIS 2106N 0.23 -0.54 -0.35 -3.82 2.76 0.18 1.62 115.15 115.24 2npu h HIS 2106Ca 0.53 -0.01 -0.06 0.00 -2.20 0.00 0.00 60.37 58.63 2npu h HIS 2106Cb 1.65 0.18 -0.01 0.00 1.55 0.00 0.00 27.41 30.77 2npu h HIS 2106CO -0.00 -0.25 -0.01 -0.39 -1.30 0.00 0.00 177.93 175.97 2npu h VAL 2107N -0.75 1.26 0.00 5.26 -1.51 -0.33 -0.23 116.25 119.95 2npu h VAL 2107Ca -0.06 -1.00 -0.06 0.00 -1.23 0.00 0.00 66.70 64.35 2npu h VAL 2107Cb 0.53 1.23 -0.01 0.00 -2.13 0.00 0.00 31.29 30.91 2npu h VAL 2107CO 0.10 0.33 -0.29 -0.26 -1.23 0.00 0.00 177.57 176.22 2npu h PHE 2108N 0.42 0.00 0.01 5.19 -1.00 0.11 -1.53 116.94 120.14 2npu h PHE 2108Ca 0.10 0.00 -0.20 0.00 2.81 0.00 0.00 57.97 60.67 2npu h PHE 2108Cb 0.48 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.03 2npu h PHE 2108CO 0.04 0.29 -0.90 -0.09 -1.61 0.00 0.00 178.31 176.04 2npu h ARG 2109N 0.00 0.20 0.09 1.51 2.43 0.28 -3.25 114.38 115.63 2npu h ARG 2109Ca -0.00 -0.22 -0.00 0.00 -0.81 0.00 0.00 59.98 58.94 2npu h ARG 2109Cb 0.53 0.07 0.00 0.00 -0.42 0.00 0.00 29.97 30.15 2npu h ARG 2109CO 0.04 0.97 -0.04 -0.09 -1.51 0.00 0.00 179.97 179.33 2npu h ARG 2110N 0.11 -0.11 -1.07 0.20 1.12 -0.50 0.24 114.38 114.37 2npu h ARG 2110Ca -0.05 0.01 0.36 0.00 -1.11 0.00 0.00 59.98 59.19 2npu h ARG 2110Cb 1.53 0.03 -0.15 0.00 -0.01 0.00 0.00 29.97 31.37 2npu h ARG 2110CO 0.14 0.32 0.63 -0.84 -3.11 0.00 0.00 179.97 177.10 2npu h ILE 2111N -0.59 0.22 0.00 1.20 3.07 -1.38 0.24 117.51 120.27 2npu h ILE 2111Ca -0.01 -0.07 -0.01 0.00 1.55 0.00 0.00 64.86 66.32 2npu h ILE 2111Cb 0.49 -0.02 -0.00 0.00 -0.27 0.00 0.00 36.82 37.02 2npu h ILE 2111CO 0.02 0.04 -0.05 -1.28 -1.05 0.00 0.00 178.15 175.83 2npu h SER 2112N 0.22 0.00 -1.80 2.16 0.87 -1.56 -3.47 113.55 109.97 2npu h SER 2112Ca 0.77 -0.55 -0.61 0.00 -1.23 0.00 0.00 61.79 60.17 2npu h SER 2112Cb 1.96 0.00 0.17 0.00 -0.44 0.00 0.00 62.40 64.08 2npu h SER 2112CO -0.58 0.80 -1.03 0.29 -0.53 0.00 0.00 176.83 175.78 2npu n LYS 2113N -4.68 0.00 0.00 2.24 4.76 0.83 -5.12 118.16 116.20 2npu n LYS 2113Ca -0.06 0.00 0.09 0.00 -2.87 0.00 0.00 58.31 55.47 2npu n LYS 2113Cb 0.28 -1.00 0.08 0.00 -1.84 0.00 0.00 35.03 32.55 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97