#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 3.66 -2.43 0.03 0.00 -1.26 -5.01 120.64 115.63 2npu n GLU 2015Ca 0.00 -0.11 -0.25 0.00 0.00 0.00 0.00 57.16 56.80 2npu n GLU 2015Cb 0.00 -0.95 0.11 0.00 0.00 0.00 0.00 31.44 30.59 2npu n GLU 2015CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 2npu s LEU 2016N -2.27 2.95 0.55 -1.84 2.01 -1.26 -4.90 118.68 113.91 2npu s LEU 2016Ca 0.04 -0.10 0.00 0.00 0.01 0.00 0.00 54.13 54.08 2npu s LEU 2016Cb 0.07 -2.30 0.00 0.00 0.01 0.00 0.00 46.19 43.97 2npu s LEU 2016CO 0.35 -1.88 0.00 -0.38 1.01 0.00 0.00 176.35 175.45 2npu n ILE 2017N -2.94 -3.09 -3.88 -0.59 2.08 -1.26 -5.02 119.36 104.66 2npu n ILE 2017Ca 0.13 1.51 -0.11 0.00 0.56 0.00 0.00 62.75 64.83 2npu n ILE 2017Cb 0.60 -2.41 -0.12 0.00 -0.75 0.00 0.00 39.64 36.96 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 0.56 0.00 0.00 176.55 176.98 2npu s ARG 2018N -5.10 0.20 -0.03 0.38 1.81 -1.26 -5.15 118.95 109.80 2npu s ARG 2018Ca 0.00 -0.15 0.04 0.00 -1.72 0.00 0.00 55.73 53.90 2npu s ARG 2018Cb 0.00 0.08 -0.00 0.00 -0.45 0.00 0.00 34.95 34.58 2npu s ARG 2018CO 0.00 -0.04 -0.14 0.54 -0.68 0.00 0.00 175.30 174.98 2npu s VAL 2019N -0.54 1.16 -0.02 3.52 0.11 -1.26 -5.02 120.40 118.35 2npu s VAL 2019Ca -0.06 -0.58 0.21 0.00 -2.93 0.00 0.00 61.98 58.62 2npu s VAL 2019Cb -0.04 -1.00 0.19 0.00 -1.53 0.00 0.00 36.38 34.01 2npu s VAL 2019CO 0.00 0.34 1.69 1.55 -3.33 0.00 0.00 175.10 175.35 2npu h PRO 2020N 6.17 0.00 -3.92 1.54 0.13 -2.01 -3.39 132.00 130.52 2npu h PRO 2020Ca -0.33 0.00 -0.74 0.00 -0.87 0.00 0.00 66.00 64.05 2npu h PRO 2020Cb 1.17 0.00 -0.30 0.00 0.13 0.00 0.00 31.00 32.00 2npu h PRO 2020CO 0.48 0.28 -0.21 0.96 -0.23 0.00 0.00 178.00 179.29 2npu s ILE 2021N -3.39 4.61 0.00 -3.56 -0.00 -1.26 -4.51 121.20 113.10 2npu s ILE 2021Ca 0.02 -2.34 0.00 0.00 -0.00 0.00 0.00 60.65 58.33 2npu s ILE 2021Cb 0.09 -3.95 0.00 0.00 -0.00 0.00 0.00 42.46 38.60 2npu s ILE 2021CO 0.67 -0.90 0.00 -0.11 -0.00 0.00 0.00 174.94 174.60 2npu n LEU 2022N 4.20 0.00 0.02 0.37 -0.00 -1.26 -5.00 117.00 115.33 2npu n LEU 2022Ca 0.04 0.00 -0.12 0.00 -0.00 0.00 0.00 56.01 55.92 2npu n LEU 2022Cb 0.42 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 43.75 2npu n LEU 2022CO 0.38 0.00 0.53 -0.50 -0.00 0.00 0.00 177.39 177.79 2npu h TRP 2023N 0.00 -0.10 -0.53 1.96 4.06 -1.93 -2.81 115.95 116.60 2npu h TRP 2023Ca 0.00 -0.00 0.15 0.00 2.06 0.00 0.00 58.89 61.10 2npu h TRP 2023Cb 0.00 0.03 -0.02 0.00 -1.00 0.00 0.00 29.16 28.17 2npu h TRP 2023CO 0.00 0.41 0.77 0.45 -3.56 0.00 0.00 178.44 176.51 2npu h HIS 2024N -0.68 0.00 -0.18 0.49 3.86 -1.94 1.89 115.15 118.59 2npu h HIS 2024Ca -0.01 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.05 2npu h HIS 2024Cb 0.55 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.02 2npu h HIS 2024CO 0.10 0.00 -0.51 1.49 0.86 0.00 0.00 177.93 179.87 2npu h GLU 2025N 0.00 0.49 -0.05 2.45 4.81 -1.73 -1.59 114.58 118.97 2npu h GLU 2025Ca 0.25 -0.29 -0.16 0.00 -0.13 0.00 0.00 59.36 59.03 2npu h GLU 2025Cb 1.78 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 31.17 2npu h GLU 2025CO -0.00 0.89 -0.68 0.00 -0.73 0.00 0.00 179.01 178.49 2npu h MET 2026N 0.39 0.21 0.02 1.92 -0.00 0.29 -1.58 114.93 116.18 2npu h MET 2026Ca 0.01 -0.17 -0.00 0.00 -0.00 0.00 0.00 59.70 59.55 2npu h MET 2026Cb 1.03 0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.66 2npu h MET 2026CO 0.09 0.81 -0.01 -1.49 -0.00 0.00 0.00 176.91 176.31 2npu h TRP 2027N 0.15 -0.03 0.15 -0.10 4.06 -1.28 1.49 115.95 120.40 2npu h TRP 2027Ca -0.02 -0.00 0.01 0.00 2.06 0.00 0.00 58.89 60.95 2npu h TRP 2027Cb 1.21 0.01 -0.03 0.00 -1.00 0.00 0.00 29.16 29.35 2npu h TRP 2027CO 0.02 0.42 -0.27 1.25 -3.56 0.00 0.00 178.44 176.31 2npu h HIS 2028N -0.48 -0.71 -0.39 0.49 -0.00 -1.29 0.53 115.15 113.30 2npu h HIS 2028Ca -0.00 0.01 -0.05 0.00 -0.00 0.00 0.00 60.37 60.33 2npu h HIS 2028Cb 0.46 0.29 -0.01 0.00 -0.00 0.00 0.00 27.41 28.15 2npu h HIS 2028CO 0.08 -0.37 0.04 0.93 -0.00 0.00 0.00 177.93 178.60 2npu h GLU 2029N -0.49 0.67 0.33 5.26 5.08 -1.31 0.12 114.58 124.23 2npu h GLU 2029Ca 0.02 -0.19 -0.01 0.00 -1.00 0.00 0.00 59.36 58.18 2npu h GLU 2029Cb 0.51 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.67 2npu h GLU 2029CO -0.13 0.74 -0.31 0.78 -1.00 0.00 0.00 179.01 179.09 2npu h GLY 2030N 0.51 -1.03 1.74 -3.84 0.00 0.25 -1.38 103.07 99.32 2npu h GLY 2030Ca 0.12 0.47 0.04 0.00 0.00 0.00 0.00 47.33 47.95 2npu h GLY 2030CO 0.01 -0.33 0.10 -2.00 0.00 0.00 0.00 176.54 174.32 2npu h LEU 2031N -0.63 0.01 -0.05 3.11 5.85 0.01 -0.05 115.31 123.57 2npu h LEU 2031Ca -0.04 -0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.71 2npu h LEU 2031Cb 0.54 -0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.52 2npu h LEU 2031CO -0.03 0.01 -0.22 -0.33 -0.34 0.00 0.00 178.44 177.53 2npu h GLU 2032N 0.01 -0.31 0.04 1.25 4.39 0.04 2.19 114.58 122.18 2npu h GLU 2032Ca 0.06 0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.78 2npu h GLU 2032Cb 0.24 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 2npu h GLU 2032CO -0.00 -0.21 -0.02 1.49 -1.16 0.00 0.00 179.01 179.11 2npu h GLU 2033N -0.33 -0.05 -0.33 2.33 4.81 -0.53 -1.46 114.58 119.02 2npu h GLU 2033Ca 0.07 0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.37 2npu h GLU 2033Cb 0.43 0.01 -0.06 0.00 0.63 0.00 0.00 28.75 29.76 2npu h GLU 2033CO -0.24 0.53 -0.03 0.00 -0.73 0.00 0.00 179.01 178.55 2npu h ALA 2034N 0.22 0.27 -0.20 2.92 0.00 -0.90 -0.05 119.26 121.52 2npu h ALA 2034Ca -0.01 0.11 0.03 0.00 0.00 0.00 0.00 54.91 55.04 2npu h ALA 2034Cb 0.60 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.57 2npu h ALA 2034CO 0.01 -0.43 0.04 0.66 0.00 0.00 0.00 179.25 179.54 2npu h SER 2035N 0.06 0.02 -0.94 0.00 4.64 0.36 0.08 113.55 117.77 2npu h SER 2035Ca 0.16 0.03 0.17 0.00 -0.47 0.00 0.00 61.79 61.68 2npu h SER 2035Cb 0.23 0.04 -0.08 0.00 -0.31 0.00 0.00 62.40 62.28 2npu h SER 2035CO -0.30 0.04 0.60 -0.09 -0.87 0.00 0.00 176.83 176.21 2npu h ARG 2036N 0.13 0.64 -0.10 4.77 2.43 -0.32 1.90 114.38 123.82 2npu h ARG 2036Ca 0.09 -0.04 -0.15 0.00 -0.81 0.00 0.00 59.98 59.08 2npu h ARG 2036Cb 0.08 -0.14 -0.01 0.00 -0.42 0.00 0.00 29.97 29.48 2npu h ARG 2036CO -0.12 0.42 -0.58 -0.07 -1.51 0.00 0.00 179.97 178.11 2npu h LEU 2037N 0.66 0.36 0.04 3.80 3.38 0.11 1.48 115.31 125.14 2npu h LEU 2037Ca 0.50 -0.20 -0.00 0.00 0.09 0.00 0.00 57.88 58.27 2npu h LEU 2037Cb 0.88 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.53 2npu h LEU 2037CO -0.25 0.86 -0.02 0.22 0.09 0.00 0.00 178.44 179.34 2npu h TYR 2038N 0.24 -0.06 0.01 1.13 3.20 0.17 -1.49 116.97 120.18 2npu h TYR 2038Ca -0.00 -0.00 -0.13 0.00 3.14 0.00 0.00 58.73 61.74 2npu h TYR 2038Cb 1.09 0.02 0.01 0.00 1.54 0.00 0.00 36.73 39.38 2npu h TYR 2038CO 0.03 0.16 -0.52 0.74 -1.64 0.00 0.00 178.16 176.93 2npu h PHE 2039N -1.00 0.51 0.00 -3.82 0.04 0.26 -3.18 116.94 109.74 2npu h PHE 2039Ca -0.01 -0.28 0.00 0.00 2.80 0.00 0.00 57.97 60.48 2npu h PHE 2039Cb 0.24 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.34 2npu h PHE 2039CO 0.05 1.10 0.00 0.41 -0.60 0.00 0.00 178.31 179.28 2npu n GLY 2040N 1.10 -1.35 1.62 -1.45 0.00 0.50 -5.01 105.19 100.60 2npu n GLY 2040Ca -0.10 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.83 2npu n GLY 2040CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2npu n GLU 2041N -1.49 -4.56 0.00 1.61 2.13 -0.60 -4.87 120.64 112.87 2npu n GLU 2041Ca 0.06 3.43 0.00 0.00 0.66 0.00 0.00 57.16 61.31 2npu n GLU 2041Cb 0.29 -3.95 0.00 0.00 0.27 0.00 0.00 31.44 28.05 2npu n GLU 2041CO 0.00 0.00 0.00 -2.13 -0.41 0.00 0.00 177.13 174.59 2npu n ARG 2042N -1.30 0.00 0.00 5.31 0.00 -0.96 -4.71 116.66 114.99 2npu n ARG 2042Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 2npu n ARG 2042Cb 0.12 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.58 2npu n ARG 2042CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 2npu n ASN 2043N 0.00 0.00 -0.43 6.15 2.85 -1.26 -5.00 115.26 117.58 2npu n ASN 2043Ca 0.00 0.00 0.38 0.00 -0.11 0.00 0.00 54.58 54.85 2npu n ASN 2043Cb 0.00 0.00 0.72 0.00 1.24 0.00 0.00 39.78 41.74 2npu n ASN 2043CO 0.00 0.00 0.00 0.58 -2.11 0.00 0.00 177.26 175.73 2npu h VAL 2044N 0.00 0.29 -0.93 3.44 2.07 -1.97 1.49 116.25 120.64 2npu h VAL 2044Ca 0.00 -0.02 0.19 0.00 0.82 0.00 0.00 66.70 67.69 2npu h VAL 2044Cb 0.00 0.22 -0.08 0.00 -1.52 0.00 0.00 31.29 29.91 2npu h VAL 2044CO 0.00 0.01 0.60 0.07 0.02 0.00 0.00 177.57 178.27 2npu h LYS 2045N 0.07 0.55 0.37 1.57 5.09 -1.97 -0.75 116.57 121.49 2npu h LYS 2045Ca 0.69 -0.03 -0.02 0.00 0.09 0.00 0.00 60.65 61.38 2npu h LYS 2045Cb 2.54 -0.12 0.00 0.00 0.10 0.00 0.00 32.23 34.74 2npu h LYS 2045CO -0.11 0.36 -0.19 0.78 -2.09 0.00 0.00 179.45 178.20 2npu h GLY 2046N 0.56 -0.54 0.23 0.07 0.00 0.17 0.12 103.07 103.68 2npu h GLY 2046Ca 0.50 0.21 0.10 0.00 0.00 0.00 0.00 47.33 48.13 2npu h GLY 2046CO -0.24 -0.20 0.07 1.98 0.00 0.00 0.00 176.54 178.15 2npu h MET 2047N -0.51 0.19 -0.46 4.80 1.85 -1.23 0.22 114.93 119.79 2npu h MET 2047Ca -0.05 -0.01 -0.05 0.00 -0.61 0.00 0.00 59.70 58.98 2npu h MET 2047Cb 0.41 -0.04 -0.02 0.00 0.43 0.00 0.00 31.60 32.37 2npu h MET 2047CO 0.07 0.13 0.08 0.74 -0.40 0.00 0.00 176.91 177.52 2npu h PHE 2048N 0.20 0.73 0.00 1.39 0.04 -1.15 -0.80 116.94 117.35 2npu h PHE 2048Ca 0.27 -0.07 0.00 0.00 2.80 0.00 0.00 57.97 60.97 2npu h PHE 2048Cb 0.40 -0.21 0.00 0.00 2.20 0.00 0.00 35.95 38.33 2npu h PHE 2048CO -0.27 0.64 0.00 0.93 -0.60 0.00 0.00 178.31 179.02 2npu h GLU 2049N 0.68 0.00 0.11 1.51 4.39 0.12 0.40 114.58 121.79 2npu h GLU 2049Ca 0.15 0.00 -0.22 0.00 0.34 0.00 0.00 59.36 59.63 2npu h GLU 2049Cb 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 2npu h GLU 2049CO 0.00 0.00 -1.10 -0.24 -1.16 0.00 0.00 179.01 176.51 2npu h VAL 2050N 0.00 1.24 0.03 3.13 3.04 0.73 -3.34 116.25 121.08 2npu h VAL 2050Ca 0.00 -2.43 -0.12 0.00 -1.01 0.00 0.00 66.70 63.14 2npu h VAL 2050Cb 0.54 2.89 0.01 0.00 -2.01 0.00 0.00 31.29 32.72 2npu h VAL 2050CO 0.00 0.68 -0.48 -0.07 -1.01 0.00 0.00 177.57 176.68 2npu h LEU 2051N -0.42 0.37 -0.72 3.16 -0.00 -1.21 -2.45 115.31 114.04 2npu h LEU 2051Ca -0.23 -0.83 0.11 0.00 -0.00 0.00 0.00 57.88 56.92 2npu h LEU 2051Cb 1.64 -0.11 -0.11 0.00 -0.00 0.00 0.00 40.66 42.07 2npu h LEU 2051CO 0.07 1.16 -0.29 -0.62 -0.00 0.00 0.00 178.44 178.75 2npu n GLU 2052N -4.33 -0.18 -0.02 1.13 -0.58 0.14 0.29 120.64 117.09 2npu n GLU 2052Ca -0.11 1.10 -0.12 0.00 -0.42 0.00 0.00 57.16 57.61 2npu n GLU 2052Cb 0.63 -1.63 -0.10 0.00 -0.57 0.00 0.00 31.44 29.77 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 -0.05 -0.16 3.49 0.13 -1.68 -0.97 132.00 132.76 2npu h PRO 2053Ca 0.24 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.42 2npu h PRO 2053Cb 0.42 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.49 2npu h PRO 2053CO -0.71 0.60 -0.40 -0.07 -0.23 0.00 0.00 178.00 177.20 2npu h LEU 2054N -0.80 -1.25 0.14 1.56 3.38 -0.31 1.56 115.31 119.59 2npu h LEU 2054Ca -0.01 0.17 0.00 0.00 0.09 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.68 0.52 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 2npu h LEU 2054CO 0.01 -0.40 -0.14 0.45 0.09 0.00 0.00 178.44 178.45 2npu h HIS 2055N -0.45 -0.35 -0.50 1.13 3.86 0.43 -1.90 115.15 117.36 2npu h HIS 2055Ca 0.09 0.00 0.10 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.60 0.14 -0.08 0.00 1.06 0.00 0.00 27.41 29.13 2npu h HIS 2055CO -0.48 -0.21 0.01 0.00 0.86 0.00 0.00 177.93 178.11 2npu h ALA 2056N 0.54 0.48 -0.97 2.45 0.00 -0.34 0.19 119.26 121.61 2npu h ALA 2056Ca 0.00 0.15 0.19 0.00 0.00 0.00 0.00 54.91 55.25 2npu h ALA 2056Cb 0.28 0.25 -0.09 0.00 0.00 0.00 0.00 17.79 18.23 2npu h ALA 2056CO -0.04 -0.38 0.61 1.98 0.00 0.00 0.00 179.25 181.43 2npu h MET 2057N 0.13 0.61 -0.18 0.00 -1.53 0.27 0.27 114.93 114.50 2npu h MET 2057Ca 0.25 -0.04 -0.15 0.00 -3.44 0.00 0.00 59.70 56.33 2npu h MET 2057Cb 0.38 -0.14 -0.01 0.00 -0.55 0.00 0.00 31.60 31.28 2npu h MET 2057CO -0.41 0.40 -0.51 0.52 0.14 0.00 0.00 176.91 177.05 2npu h MET 2058N 0.63 0.49 0.37 0.39 2.86 0.08 1.64 114.93 121.39 2npu h MET 2058Ca 0.53 -0.29 -0.02 0.00 -2.06 0.00 0.00 59.70 57.87 2npu h MET 2058Cb 1.00 0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.69 2npu h MET 2058CO -0.29 0.88 -0.18 0.93 1.06 0.00 0.00 176.91 179.32 2npu h GLU 2059N 0.38 -0.47 -0.13 1.72 4.39 0.75 -2.49 114.58 118.72 2npu h GLU 2059Ca 0.02 0.03 -0.15 0.00 0.34 0.00 0.00 59.36 59.60 2npu h GLU 2059Cb 1.02 0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 29.77 2npu h GLU 2059CO 0.09 -0.32 -0.57 0.07 -1.16 0.00 0.00 179.01 177.12 2npu h ARG 2060N -0.79 0.40 -3.04 2.33 0.11 -0.94 -3.35 114.38 109.10 2npu h ARG 2060Ca -0.05 -0.26 -0.65 0.00 0.10 0.00 0.00 59.98 59.12 2npu h ARG 2060Cb 0.38 0.03 -0.40 0.00 1.11 0.00 0.00 29.97 31.09 2npu h ARG 2060CO 0.08 0.86 -0.38 0.41 0.10 0.00 0.00 179.97 181.04 2npu n GLY 2061N 0.25 4.19 0.00 0.08 0.00 0.56 -4.98 105.19 105.28 2npu n GLY 2061Ca -0.03 -2.62 0.00 0.00 0.00 0.00 0.00 46.02 43.37 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 1.91 0.00 0.00 1.61 -0.04 -0.94 -3.66 135.00 133.88 2npu n PRO 2062Ca 0.22 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.68 2npu n PRO 2062Cb 0.36 -0.07 0.00 0.00 -0.04 0.00 0.00 33.50 33.75 2npu n PRO 2062CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 2npu n GLN 2063N 0.00 0.00 -3.86 0.54 1.13 -1.26 -4.94 117.38 108.98 2npu n GLN 2063Ca 0.00 0.00 0.02 0.00 -1.94 0.00 0.00 57.00 55.08 2npu n GLN 2063Cb 0.00 0.00 0.01 0.00 0.11 0.00 0.00 30.24 30.36 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 -1.44 0.00 0.00 177.06 175.54 2npu s THR 2064N 0.00 0.00 0.59 5.09 -1.32 -1.26 -4.94 115.64 113.80 2npu s THR 2064Ca 0.00 -0.17 0.30 0.00 -1.21 0.00 0.00 61.69 60.61 2npu s THR 2064Cb 0.00 -2.64 0.41 0.00 -1.51 0.00 0.00 72.50 68.77 2npu s THR 2064CO 0.00 0.00 1.73 0.25 -2.21 0.00 0.00 174.62 174.39 2npu h LEU 2065N 2.00 0.00 0.12 9.08 7.12 -2.02 0.98 115.31 132.60 2npu h LEU 2065Ca -0.25 0.00 -0.01 0.00 0.13 0.00 0.00 57.88 57.75 2npu h LEU 2065Cb 1.19 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.32 2npu h LEU 2065CO 0.30 0.00 -0.06 0.50 -0.13 0.00 0.00 178.44 179.05 2npu h LYS 2066N 0.00 -0.16 0.00 1.25 3.64 -2.03 -3.07 116.57 116.21 2npu h LYS 2066Ca 0.34 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.73 2npu h LYS 2066Cb 1.79 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 33.64 2npu h LYS 2066CO -0.00 0.27 0.00 0.93 -2.27 0.00 0.00 179.45 178.37 2npu h GLU 2067N -0.65 0.00 -0.78 1.90 4.39 -0.47 -3.01 114.58 115.95 2npu h GLU 2067Ca -0.02 0.00 0.15 0.00 0.34 0.00 0.00 59.36 59.84 2npu h GLU 2067Cb 0.50 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.10 2npu h GLU 2067CO 0.03 0.00 0.52 1.15 -1.16 0.00 0.00 179.01 179.55 2npu h THR 2068N 0.00 0.79 -0.05 1.13 2.02 0.81 0.26 112.91 117.87 2npu h THR 2068Ca 0.00 -0.15 -0.20 0.00 0.77 0.00 0.00 66.41 66.83 2npu h THR 2068Cb 0.64 0.31 -0.00 0.00 -1.74 0.00 0.00 68.15 67.35 2npu h THR 2068CO 0.00 0.08 -0.81 -1.28 0.37 0.00 0.00 175.52 173.89 2npu h SER 2069N 0.44 0.47 0.29 4.18 0.87 -1.59 -2.59 113.55 115.62 2npu h SER 2069Ca 0.39 -0.33 -0.01 0.00 -1.23 0.00 0.00 61.79 60.60 2npu h SER 2069Cb 0.87 -0.14 0.00 0.00 -0.44 0.00 0.00 62.40 62.69 2npu h SER 2069CO -0.13 1.10 -0.14 0.15 -0.53 0.00 0.00 176.83 177.28 2npu h PHE 2070N 0.24 -0.36 -0.34 2.24 3.04 -0.74 0.20 116.94 121.22 2npu h PHE 2070Ca -0.05 -0.01 0.09 0.00 3.98 0.00 0.00 57.97 61.99 2npu h PHE 2070Cb 1.40 0.12 -0.01 0.00 2.56 0.00 0.00 35.95 40.02 2npu h PHE 2070CO 0.05 -0.03 0.24 -0.97 -2.02 0.00 0.00 178.31 175.57 2npu h ASN 2071N -0.72 0.03 0.28 0.41 -0.73 -0.91 0.13 115.58 114.08 2npu h ASN 2071Ca -0.04 0.00 -0.20 0.00 1.87 0.00 0.00 56.30 57.93 2npu h ASN 2071Cb 0.49 -0.01 -0.00 0.00 0.27 0.00 0.00 38.32 39.07 2npu h ASN 2071CO 0.07 0.02 -0.82 1.56 -0.37 0.00 0.00 177.43 177.88 2npu h GLN 2072N 0.04 0.42 -0.47 6.67 4.20 -1.22 1.51 115.11 126.26 2npu h GLN 2072Ca 0.16 -0.39 0.06 0.00 0.06 0.00 0.00 58.65 58.54 2npu h GLN 2072Cb 0.59 0.10 -0.05 0.00 0.30 0.00 0.00 27.48 28.41 2npu h GLN 2072CO -0.01 1.04 0.17 0.00 -0.67 0.00 0.00 178.83 179.37 2npu h ALA 2073N 0.83 0.57 0.00 3.87 0.00 0.14 -2.45 119.26 122.22 2npu h ALA 2073Ca -0.05 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.91 2npu h ALA 2073Cb 1.43 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.25 2npu h ALA 2073CO 0.14 -0.21 -1.37 0.66 0.00 0.00 0.00 179.25 178.47 2npu n TYR 2074N -5.00 0.61 -0.30 0.00 4.01 -1.00 -4.28 117.16 111.20 2npu n TYR 2074Ca 0.04 0.18 0.27 0.00 -0.16 0.00 0.00 57.90 58.23 2npu n TYR 2074Cb 0.18 -0.79 0.51 0.00 -0.31 0.00 0.00 39.34 38.93 2npu n TYR 2074CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 2npu n GLY 2075N 1.21 -0.77 0.06 2.72 0.00 0.52 0.18 105.19 109.11 2npu n GLY 2075Ca -0.01 0.77 -0.07 0.00 0.00 0.00 0.00 46.02 46.70 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 0.00 0.02 1.61 9.65 -1.74 -2.75 114.38 121.16 2npu h ARG 2076Ca 0.75 0.00 0.02 0.00 -1.10 0.00 0.00 59.98 59.65 2npu h ARG 2076Cb 1.94 0.00 -0.05 0.00 -1.39 0.00 0.00 29.97 30.47 2npu h ARG 2076CO -0.73 0.45 -0.52 -0.44 2.80 0.00 0.00 179.97 181.53 2npu h ASP 2077N -1.00 -1.59 -0.94 -3.80 3.32 -0.95 0.19 116.42 111.65 2npu h ASP 2077Ca -0.01 0.18 0.19 0.00 0.02 0.00 0.00 57.03 57.40 2npu h ASP 2077Cb 0.49 0.60 -0.08 0.00 0.22 0.00 0.00 39.33 40.56 2npu h ASP 2077CO -0.01 -0.52 0.60 -0.07 -1.72 0.00 0.00 179.24 177.52 2npu h LEU 2078N -0.67 0.59 -0.36 1.55 3.38 0.17 0.53 115.31 120.50 2npu h LEU 2078Ca 0.02 0.06 0.05 0.00 0.09 0.00 0.00 57.88 58.10 2npu h LEU 2078Cb 0.72 -0.05 -0.05 0.00 0.09 0.00 0.00 40.66 41.37 2npu h LEU 2078CO -0.34 0.24 0.09 -0.03 0.09 0.00 0.00 178.44 178.49 2npu h MET 2079N 0.60 0.21 0.40 1.13 4.05 -0.38 1.64 114.93 122.58 2npu h MET 2079Ca 0.50 -0.01 -0.02 0.00 -0.28 0.00 0.00 59.70 59.89 2npu h MET 2079Cb 0.98 -0.05 0.00 0.00 -0.80 0.00 0.00 31.60 31.74 2npu h MET 2079CO -0.25 0.14 -0.19 1.49 0.23 0.00 0.00 176.91 178.32 2npu h GLU 2080N 0.22 -0.52 -0.88 0.39 4.81 0.54 -0.31 114.58 118.83 2npu h GLU 2080Ca 0.17 0.04 0.04 0.00 -0.13 0.00 0.00 59.36 59.48 2npu h GLU 2080Cb 0.19 0.12 -0.06 0.00 0.63 0.00 0.00 28.75 29.63 2npu h GLU 2080CO -0.21 -0.26 0.57 0.00 -0.73 0.00 0.00 179.01 178.38 2npu h ALA 2081N -0.20 1.18 -0.42 2.92 0.00 -1.04 -0.01 119.26 121.69 2npu h ALA 2081Ca -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.83 2npu h ALA 2081Cb 0.51 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.99 2npu h ALA 2081CO 0.09 0.39 0.28 0.37 0.00 0.00 0.00 179.25 180.38 2npu h GLN 2082N 1.08 0.56 -0.27 0.00 5.75 0.26 0.14 115.11 122.62 2npu h GLN 2082Ca 0.36 -0.03 -0.16 0.00 -0.15 0.00 0.00 58.65 58.66 2npu h GLN 2082Cb 0.05 -0.12 -0.00 0.00 1.07 0.00 0.00 27.48 28.47 2npu h GLN 2082CO -0.13 0.37 -0.49 1.49 -2.65 0.00 0.00 178.83 177.41 2npu h GLU 2083N 0.57 0.74 0.00 1.69 4.81 0.78 -0.10 114.58 123.07 2npu h GLU 2083Ca 0.15 -0.44 -0.05 0.00 -0.13 0.00 0.00 59.36 58.90 2npu h GLU 2083Cb -0.06 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.35 2npu h GLU 2083CO -0.03 1.06 -0.22 -1.49 -0.73 0.00 0.00 179.01 177.60 2npu h TRP 2084N 0.59 0.00 0.22 0.92 4.06 -0.17 0.67 115.95 122.23 2npu h TRP 2084Ca 0.03 0.00 -0.01 0.00 2.06 0.00 0.00 58.89 60.97 2npu h TRP 2084Cb 1.06 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.22 2npu h TRP 2084CO 0.06 0.22 -0.10 0.00 -3.56 0.00 0.00 178.44 175.05 2npu h ARG 2086N -1.04 0.00 -0.09 0.00 0.11 -1.00 -0.55 114.38 111.81 2npu h ARG 2086Ca -0.03 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 60.03 2npu h ARG 2086Cb 0.33 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.41 2npu h ARG 2086CO 0.05 0.24 -0.02 -0.22 0.10 0.00 0.00 179.97 180.11 2npu h LYS 2087N 0.00 0.17 -0.25 0.08 3.11 0.30 0.43 116.57 120.41 2npu h LYS 2087Ca -0.00 -0.07 -0.10 0.00 -2.81 0.00 0.00 60.65 57.68 2npu h LYS 2087Cb 0.50 -0.01 -0.01 0.00 -1.00 0.00 0.00 32.23 31.70 2npu h LYS 2087CO 0.03 0.50 -0.25 -0.92 -2.81 0.00 0.00 179.45 175.99 2npu h TYR 2088N -0.17 0.54 -0.23 1.91 3.20 -0.96 -1.69 116.97 119.57 2npu h TYR 2088Ca 0.02 -0.11 -0.14 0.00 3.14 0.00 0.00 58.73 61.64 2npu h TYR 2088Cb 0.43 -0.13 -0.01 0.00 1.54 0.00 0.00 36.73 38.56 2npu h TYR 2088CO 0.05 0.69 -0.42 0.52 -1.64 0.00 0.00 178.16 177.36 2npu h MET 2089N 0.42 0.56 0.50 1.82 2.86 -1.00 -2.86 114.93 117.24 2npu h MET 2089Ca 0.06 -0.29 -0.02 0.00 -2.06 0.00 0.00 59.70 57.38 2npu h MET 2089Cb 0.67 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.34 2npu h MET 2089CO 0.05 0.88 -0.24 -0.22 1.06 0.00 0.00 176.91 178.44 2npu h LYS 2090N 0.46 -0.64 0.00 1.72 3.11 -0.64 -3.45 116.57 117.12 2npu h LYS 2090Ca 0.04 0.04 0.00 0.00 -2.81 0.00 0.00 60.65 57.92 2npu h LYS 2090Cb 0.93 0.15 0.00 0.00 -1.00 0.00 0.00 32.23 32.31 2npu h LYS 2090CO 0.08 -0.36 0.00 0.43 -2.81 0.00 0.00 179.45 176.80 2npu n SER 2091N -5.24 0.00 0.00 4.20 7.64 -0.66 -5.10 113.62 114.46 2npu n SER 2091Ca -0.10 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.78 2npu n SER 2091Cb 0.30 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.50 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 4.33 3.25 0.23 0.00 -1.04 -4.90 105.19 107.06 2npu n GLY 2092Ca 0.00 -1.66 -0.09 0.00 0.00 0.00 0.00 46.02 44.26 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 0.48 0.12 0.28 1.61 -0.87 -1.26 -4.97 114.94 110.34 2npu s ASN 2093Ca 0.00 -0.83 0.03 0.00 -1.57 0.00 0.00 52.86 50.49 2npu s ASN 2093Cb 0.00 0.37 0.68 0.00 -0.02 0.00 0.00 41.25 42.28 2npu s ASN 2093CO 0.00 -0.80 1.72 1.62 -2.57 0.00 0.00 177.10 177.08 2npu h VAL 2094N 2.69 0.57 -1.02 1.60 3.04 -1.98 0.89 116.25 122.03 2npu h VAL 2094Ca -0.33 -0.17 0.27 0.00 -1.01 0.00 0.00 66.70 65.45 2npu h VAL 2094Cb 1.21 0.03 -0.07 0.00 -2.01 0.00 0.00 31.29 30.44 2npu h VAL 2094CO 0.53 0.09 0.68 0.07 -1.01 0.00 0.00 177.57 177.94 2npu h LYS 2095N 0.50 0.27 0.00 4.17 2.10 -1.98 0.97 116.57 122.59 2npu h LYS 2095Ca 0.54 -0.02 -0.17 0.00 -2.00 0.00 0.00 60.65 59.00 2npu h LYS 2095Cb 0.94 -0.06 0.01 0.00 -0.90 0.00 0.00 32.23 32.23 2npu h LYS 2095CO -0.47 0.18 -0.66 -0.44 -2.00 0.00 0.00 179.45 176.06 2npu h ASP 2096N 0.28 0.58 -0.56 7.07 3.45 0.42 -1.42 116.42 126.23 2npu h ASP 2096Ca 0.54 -0.76 -0.00 0.00 0.43 0.00 0.00 57.03 57.24 2npu h ASP 2096Cb 1.59 -0.18 -0.03 0.00 -0.56 0.00 0.00 39.33 40.16 2npu h ASP 2096CO -0.18 1.26 0.35 0.25 -1.57 0.00 0.00 179.24 179.35 2npu h LEU 2097N -0.05 0.67 -0.43 1.55 5.85 0.60 -1.15 115.31 122.36 2npu h LEU 2097Ca -0.08 -0.05 -0.04 0.00 0.84 0.00 0.00 57.88 58.55 2npu h LEU 2097Cb 1.37 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 42.21 2npu h LEU 2097CO 0.13 0.52 0.11 0.74 -0.34 0.00 0.00 178.44 179.60 2npu h THR 2098N 0.75 1.23 -0.68 1.05 2.02 0.67 -1.41 112.91 116.54 2npu h THR 2098Ca 0.20 -0.78 0.09 0.00 0.77 0.00 0.00 66.41 66.69 2npu h THR 2098Cb -0.03 0.92 -0.07 0.00 -1.74 0.00 0.00 68.15 67.23 2npu h THR 2098CO -0.04 0.27 0.33 1.56 0.37 0.00 0.00 175.52 178.01 2npu h GLN 2099N 0.55 0.56 -0.51 6.66 4.20 -0.81 0.20 115.11 125.96 2npu h GLN 2099Ca 0.14 -0.03 -0.04 0.00 0.06 0.00 0.00 58.65 58.77 2npu h GLN 2099Cb 0.30 -0.13 -0.02 0.00 0.30 0.00 0.00 27.48 27.93 2npu h GLN 2099CO -0.00 0.37 0.17 0.00 -0.67 0.00 0.00 178.83 178.70 2npu h ALA 2100N 1.41 0.66 -0.18 3.87 0.00 -0.96 -0.66 119.26 123.40 2npu h ALA 2100Ca 0.33 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 55.07 2npu h ALA 2100Cb 0.34 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 2npu h ALA 2100CO -0.26 0.31 0.12 -1.49 0.00 0.00 0.00 179.25 177.93 2npu h TRP 2101N 0.69 0.21 0.06 0.00 4.06 -0.07 0.17 115.95 121.06 2npu h TRP 2101Ca 0.16 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.12 2npu h TRP 2101Cb 0.26 -0.07 0.00 0.00 -1.00 0.00 0.00 29.16 28.35 2npu h TRP 2101CO 0.01 0.13 -0.03 0.22 -3.56 0.00 0.00 178.44 175.21 2npu h ASP 2102N 0.22 -0.07 -0.69 -3.49 3.58 0.45 -1.54 116.42 114.88 2npu h ASP 2102Ca 0.07 -0.37 0.09 0.00 0.42 0.00 0.00 57.03 57.24 2npu h ASP 2102Cb 0.01 0.02 -0.07 0.00 1.72 0.00 0.00 39.33 41.01 2npu h ASP 2102CO -0.01 0.34 0.33 -0.07 -2.88 0.00 0.00 179.24 176.95 2npu h LEU 2103N -0.50 0.42 0.42 2.28 3.38 -0.26 -1.66 115.31 119.39 2npu h LEU 2103Ca -0.01 0.06 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 2npu h LEU 2103Cb 0.44 -0.01 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 2npu h LEU 2103CO 0.01 0.24 -0.32 1.88 0.09 0.00 0.00 178.44 180.34 2npu h TYR 2104N 0.57 -0.86 -1.04 1.13 -1.99 -0.92 -1.95 116.97 111.91 2npu h TYR 2104Ca 0.34 -0.00 0.26 0.00 2.00 0.00 0.00 58.73 61.33 2npu h TYR 2104Cb 0.36 0.32 -0.10 0.00 2.00 0.00 0.00 36.73 39.32 2npu h TYR 2104CO -0.12 -0.48 0.66 -0.92 -0.00 0.00 0.00 178.16 177.31 2npu h TYR 2105N -0.74 0.72 0.51 4.88 5.03 -0.69 1.80 116.97 128.48 2npu h TYR 2105Ca -0.04 0.02 -0.03 0.00 2.58 0.00 0.00 58.73 61.27 2npu h TYR 2105Cb 0.63 -0.21 0.01 0.00 1.55 0.00 0.00 36.73 38.71 2npu h TYR 2105CO -0.15 0.06 -0.25 1.25 -1.32 0.00 0.00 178.16 177.76 2npu h HIS 2106N 0.42 -0.64 -0.24 -3.82 2.76 -0.61 1.59 115.15 114.63 2npu h HIS 2106Ca 0.61 -0.02 -0.04 0.00 -2.20 0.00 0.00 60.37 58.72 2npu h HIS 2106Cb 1.47 0.21 -0.01 0.00 1.55 0.00 0.00 27.41 30.63 2npu h HIS 2106CO -0.00 -0.35 -0.03 -0.39 -1.30 0.00 0.00 177.93 175.86 2npu h VAL 2107N -0.78 1.27 -0.03 5.26 -1.51 -0.29 0.11 116.25 120.28 2npu h VAL 2107Ca -0.07 -0.97 -0.03 0.00 -1.23 0.00 0.00 66.70 64.40 2npu h VAL 2107Cb 0.57 1.43 -0.01 0.00 -2.13 0.00 0.00 31.29 31.16 2npu h VAL 2107CO 0.12 0.30 -0.14 -0.26 -1.23 0.00 0.00 177.57 176.36 2npu h PHE 2108N 0.19 0.04 0.00 5.19 0.04 0.27 -0.76 116.94 121.91 2npu h PHE 2108Ca 0.06 -0.00 -0.19 0.00 2.80 0.00 0.00 57.97 60.64 2npu h PHE 2108Cb 0.46 -0.01 -0.03 0.00 2.20 0.00 0.00 35.95 38.57 2npu h PHE 2108CO 0.04 0.18 -0.91 -0.09 -0.60 0.00 0.00 178.31 176.93 2npu h ARG 2109N 0.04 0.00 0.11 1.51 2.43 0.26 -3.30 114.38 115.43 2npu h ARG 2109Ca 0.01 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.17 2npu h ARG 2109Cb 0.27 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.82 2npu h ARG 2109CO 0.02 0.90 -0.05 0.00 -1.51 0.00 0.00 179.97 179.33 2npu h ARG 2110N 0.00 -0.14 -1.30 0.20 2.47 0.17 0.27 114.38 116.05 2npu h ARG 2110Ca -0.01 0.01 0.40 0.00 -1.26 0.00 0.00 59.98 59.12 2npu h ARG 2110Cb 1.70 0.03 -0.11 0.00 -1.65 0.00 0.00 29.97 29.94 2npu h ARG 2110CO 0.12 0.32 0.86 -0.84 0.56 0.00 0.00 179.97 180.99 2npu h ILE 2111N -0.68 0.23 0.00 2.04 3.07 -1.28 0.28 117.51 121.17 2npu h ILE 2111Ca -0.01 -0.05 -0.06 0.00 1.55 0.00 0.00 64.86 66.29 2npu h ILE 2111Cb 0.53 0.08 -0.01 0.00 -0.27 0.00 0.00 36.82 37.15 2npu h ILE 2111CO 0.02 0.03 -0.41 0.28 -1.05 0.00 0.00 178.15 177.02 2npu h SER 2112N 0.14 0.00 -0.44 2.16 0.02 -1.61 -3.46 113.55 110.37 2npu h SER 2112Ca 0.75 -0.42 -0.81 0.00 -0.84 0.00 0.00 61.79 60.47 2npu h SER 2112Cb 2.41 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 64.93 2npu h SER 2112CO -0.31 0.94 1.07 1.17 -1.14 0.00 0.00 176.83 178.56 2npu n LYS 2113N -4.61 0.04 -0.25 3.45 3.00 0.93 -5.12 118.16 115.59 2npu n LYS 2113Ca -0.12 0.01 0.00 0.00 -0.00 0.00 0.00 58.31 58.20 2npu n LYS 2113Cb 0.36 -1.53 0.00 0.00 0.00 0.00 0.00 35.03 33.86 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.40 178.44