#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 0.04 -2.79 2.12 -0.58 -1.26 -4.88 120.64 113.29 2npu n GLU 2015Ca 0.00 0.25 -0.10 0.00 -0.42 0.00 0.00 57.16 56.89 2npu n GLU 2015Cb 0.00 -1.57 0.05 0.00 -0.57 0.00 0.00 31.44 29.35 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 2npu n LEU 2016N -1.64 -3.42 -0.99 -4.62 7.99 -1.26 -4.79 117.00 108.27 2npu n LEU 2016Ca 0.04 -0.38 0.12 0.00 -0.01 0.00 0.00 56.01 55.78 2npu n LEU 2016Cb 0.21 -2.08 -0.04 0.00 -0.11 0.00 0.00 43.42 41.40 2npu n LEU 2016CO 0.17 0.19 -0.22 -0.38 -1.51 0.00 0.00 177.39 175.63 2npu n ILE 2017N -2.80 0.00 -2.69 -0.08 -0.00 -1.26 -4.86 119.36 107.66 2npu n ILE 2017Ca -0.15 0.15 -0.06 0.00 -0.00 0.00 0.00 62.75 62.70 2npu n ILE 2017Cb 0.60 -0.46 0.12 0.00 -0.00 0.00 0.00 39.64 39.90 2npu n ILE 2017CO 0.00 0.00 0.00 -2.11 -0.00 0.00 0.00 176.55 174.44 2npu n ARG 2018N -3.12 1.25 -3.73 0.38 -4.01 -1.26 -5.08 116.66 101.08 2npu n ARG 2018Ca -0.01 -1.76 -0.12 0.00 -1.04 0.00 0.00 57.85 54.92 2npu n ARG 2018Cb 0.61 -0.00 -0.11 0.00 -3.04 0.00 0.00 32.46 29.92 2npu n ARG 2018CO 0.00 0.00 0.00 0.54 -3.04 0.00 0.00 177.63 175.13 2npu s VAL 2019N -0.02 -0.01 0.00 8.89 0.11 -1.26 -5.09 120.40 123.02 2npu s VAL 2019Ca 0.19 0.03 0.00 0.00 -2.93 0.00 0.00 61.98 59.27 2npu s VAL 2019Cb 0.41 -0.53 0.00 0.00 -1.53 0.00 0.00 36.38 34.73 2npu s VAL 2019CO -0.09 0.01 0.24 -0.81 -3.33 0.00 0.00 175.10 171.11 2npu n PRO 2020N 3.23 0.00 -4.10 1.54 -0.04 -1.26 -4.82 135.00 129.55 2npu n PRO 2020Ca -0.16 0.45 -0.33 0.00 -0.04 0.00 0.00 63.50 63.42 2npu n PRO 2020Cb 0.57 -1.07 -0.16 0.00 -0.04 0.00 0.00 33.50 32.80 2npu n PRO 2020CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 2npu s ILE 2021N -1.37 2.16 0.00 0.52 -5.25 -1.26 -4.83 121.20 111.17 2npu s ILE 2021Ca 0.00 -1.03 0.00 0.00 -0.99 0.00 0.00 60.65 58.63 2npu s ILE 2021Cb 0.00 -1.97 0.00 0.00 2.95 0.00 0.00 42.46 43.44 2npu s ILE 2021CO 0.00 0.44 0.00 -0.11 -1.79 0.00 0.00 174.94 173.48 2npu n LEU 2022N 4.60 0.00 -0.16 0.37 -0.00 -1.26 -4.97 117.00 115.58 2npu n LEU 2022Ca -0.20 0.00 -0.04 0.00 -0.00 0.00 0.00 56.01 55.77 2npu n LEU 2022Cb 0.49 0.00 0.02 0.00 -0.00 0.00 0.00 43.42 43.93 2npu n LEU 2022CO 0.25 0.00 0.71 -0.50 -0.00 0.00 0.00 177.39 177.85 2npu h TRP 2023N 0.00 -0.54 -0.48 1.96 4.06 -2.00 1.54 115.95 120.49 2npu h TRP 2023Ca 0.00 0.05 0.14 0.00 2.06 0.00 0.00 58.89 61.14 2npu h TRP 2023Cb 0.00 0.32 -0.02 0.00 -1.00 0.00 0.00 29.16 28.46 2npu h TRP 2023CO 0.00 -0.30 0.76 0.45 -3.56 0.00 0.00 178.44 175.78 2npu h HIS 2024N -0.10 0.00 -0.18 0.49 3.86 -1.95 1.90 115.15 119.17 2npu h HIS 2024Ca 0.23 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.30 2npu h HIS 2024Cb 0.47 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.93 2npu h HIS 2024CO -0.50 0.00 -0.51 1.49 0.86 0.00 0.00 177.93 179.27 2npu h GLU 2025N 0.00 0.48 0.00 2.45 4.22 0.19 -1.46 114.58 120.46 2npu h GLU 2025Ca 0.23 -0.29 -0.18 0.00 0.08 0.00 0.00 59.36 59.20 2npu h GLU 2025Cb 1.74 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 30.99 2npu h GLU 2025CO -0.00 0.88 -0.87 0.00 -2.18 0.00 0.00 179.01 176.83 2npu h MET 2026N 0.38 0.00 -0.02 1.92 -0.00 0.30 -1.57 114.93 115.95 2npu h MET 2026Ca 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 59.70 59.71 2npu h MET 2026Cb 1.02 0.00 -0.00 0.00 -0.00 0.00 0.00 31.60 32.62 2npu h MET 2026CO 0.09 0.87 -0.01 -1.49 -0.00 0.00 0.00 176.91 176.37 2npu h TRP 2027N 0.00 0.05 0.57 -0.10 4.06 -1.20 0.64 115.95 119.97 2npu h TRP 2027Ca -0.01 -0.01 -0.03 0.00 2.06 0.00 0.00 58.89 60.90 2npu h TRP 2027Cb 1.57 -0.01 0.01 0.00 -1.00 0.00 0.00 29.16 29.72 2npu h TRP 2027CO 0.00 0.50 -0.28 1.25 -3.56 0.00 0.00 178.44 176.35 2npu h HIS 2028N -0.42 -0.72 -0.70 0.49 -0.00 -1.32 -1.46 115.15 111.03 2npu h HIS 2028Ca 0.00 -0.02 0.04 0.00 -0.00 0.00 0.00 60.37 60.40 2npu h HIS 2028Cb 0.49 0.24 -0.05 0.00 -0.00 0.00 0.00 27.41 28.09 2npu h HIS 2028CO 0.09 -0.42 0.43 0.93 -0.00 0.00 0.00 177.93 178.96 2npu h GLU 2029N -0.84 0.79 0.09 5.26 4.39 -1.34 -0.33 114.58 122.59 2npu h GLU 2029Ca -0.08 -0.05 0.01 0.00 0.34 0.00 0.00 59.36 59.58 2npu h GLU 2029Cb 0.62 -0.18 -0.03 0.00 -0.10 0.00 0.00 28.75 29.06 2npu h GLU 2029CO 0.13 0.52 -0.35 0.78 -1.16 0.00 0.00 179.01 178.93 2npu h GLY 2030N 0.81 -1.18 1.23 -3.84 0.00 0.49 0.08 103.07 100.66 2npu h GLY 2030Ca 0.29 0.60 0.11 0.00 0.00 0.00 0.00 47.33 48.33 2npu h GLY 2030CO -0.14 -0.34 0.29 1.41 0.00 0.00 0.00 176.54 177.77 2npu h LEU 2031N -0.50 0.06 0.14 3.11 3.38 -1.11 0.63 115.31 121.01 2npu h LEU 2031Ca -0.01 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.98 2npu h LEU 2031Cb 0.50 -0.01 -0.04 0.00 0.09 0.00 0.00 40.66 41.21 2npu h LEU 2031CO -0.19 0.04 -0.33 -0.08 0.09 0.00 0.00 178.44 177.97 2npu h GLU 2032N 0.07 -0.55 -0.12 1.13 4.22 0.79 2.14 114.58 122.25 2npu h GLU 2032Ca 0.19 0.04 -0.06 0.00 0.08 0.00 0.00 59.36 59.61 2npu h GLU 2032Cb 0.68 0.13 -0.00 0.00 0.50 0.00 0.00 28.75 30.05 2npu h GLU 2032CO -0.01 -0.37 -0.16 1.49 -2.18 0.00 0.00 179.01 177.77 2npu h GLU 2033N -0.57 0.32 -0.37 1.92 4.81 -0.37 -2.11 114.58 118.21 2npu h GLU 2033Ca 0.03 -0.19 0.05 0.00 -0.13 0.00 0.00 59.36 59.12 2npu h GLU 2033Cb 0.59 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.95 2npu h GLU 2033CO -0.18 0.76 0.12 0.00 -0.73 0.00 0.00 179.01 178.97 2npu h ALA 2034N 0.56 0.43 -0.55 2.92 0.00 -0.72 -0.16 119.26 121.73 2npu h ALA 2034Ca 0.01 0.05 0.05 0.00 0.00 0.00 0.00 54.91 55.02 2npu h ALA 2034Cb 0.72 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.50 2npu h ALA 2034CO 0.04 -0.27 0.27 0.77 0.00 0.00 0.00 179.25 180.06 2npu h SER 2035N 0.27 0.38 -0.25 0.00 0.02 0.35 0.25 113.55 114.57 2npu h SER 2035Ca 0.17 0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.16 2npu h SER 2035Cb 0.16 -0.04 -0.01 0.00 0.14 0.00 0.00 62.40 62.65 2npu h SER 2035CO -0.19 0.26 0.17 -0.09 -1.14 0.00 0.00 176.83 175.84 2npu h ARG 2036N 0.52 0.33 -0.15 3.45 1.12 -0.59 1.56 114.38 120.62 2npu h ARG 2036Ca 0.25 -0.02 -0.15 0.00 -1.11 0.00 0.00 59.98 58.95 2npu h ARG 2036Cb 0.17 -0.07 -0.01 0.00 -0.01 0.00 0.00 29.97 30.05 2npu h ARG 2036CO -0.18 0.22 -0.53 -0.07 -3.11 0.00 0.00 179.97 176.31 2npu h LEU 2037N 0.34 0.47 0.00 3.80 3.38 0.77 0.78 115.31 124.84 2npu h LEU 2037Ca 0.09 -0.24 -0.04 0.00 0.09 0.00 0.00 57.88 57.79 2npu h LEU 2037Cb -0.04 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 2npu h LEU 2037CO -0.02 0.91 -0.29 0.22 0.09 0.00 0.00 178.44 179.35 2npu h TYR 2038N 0.33 0.00 -0.05 1.13 3.20 0.51 -2.89 116.97 119.20 2npu h TYR 2038Ca 0.01 0.00 -0.02 0.00 3.14 0.00 0.00 58.73 61.86 2npu h TYR 2038Cb 1.03 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.30 2npu h TYR 2038CO 0.03 0.54 -0.05 0.74 -1.64 0.00 0.00 178.16 177.78 2npu h PHE 2039N -1.00 0.16 0.51 -3.82 0.04 0.21 -3.31 116.94 109.72 2npu h PHE 2039Ca -0.05 -0.05 -0.02 0.00 2.80 0.00 0.00 57.97 60.65 2npu h PHE 2039Cb 0.60 -0.03 -0.01 0.00 2.20 0.00 0.00 35.95 38.71 2npu h PHE 2039CO 0.06 0.58 -0.34 0.78 -0.60 0.00 0.00 178.31 178.79 2npu h GLY 2040N -0.31 -0.89 -2.15 -1.45 0.00 0.50 -3.45 103.07 95.32 2npu h GLY 2040Ca 0.01 0.38 -0.47 0.00 0.00 0.00 0.00 47.33 47.25 2npu h GLY 2040CO 0.01 -0.32 -0.63 1.85 0.00 0.00 0.00 176.54 177.45 2npu s GLU 2041N -6.03 1.58 -0.30 4.80 2.56 -1.10 -5.02 118.70 115.19 2npu s GLU 2041Ca -0.17 -1.84 -0.02 0.00 0.00 0.00 0.00 54.97 52.93 2npu s GLU 2041Cb 0.05 -0.92 0.12 0.00 2.00 0.00 0.00 34.13 35.38 2npu s GLU 2041CO 0.63 -0.11 2.33 -2.13 -0.56 0.00 0.00 175.26 175.41 2npu n ARG 2042N -0.62 1.90 -3.89 4.30 3.00 -1.26 -3.56 116.66 116.54 2npu n ARG 2042Ca -0.04 -1.59 -0.30 0.00 -0.00 0.00 0.00 57.85 55.92 2npu n ARG 2042Cb 0.65 -1.73 -0.14 0.00 0.00 0.00 0.00 32.46 31.25 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 0.51 4.20 0.24 6.15 0.01 -1.15 -4.91 114.94 119.97 2npu s ASN 2043Ca 0.38 -2.69 0.24 0.00 -0.71 0.00 0.00 52.86 50.08 2npu s ASN 2043Cb 0.26 -1.43 0.94 0.00 0.41 0.00 0.00 41.25 41.43 2npu s ASN 2043CO -0.06 -0.28 1.72 1.33 -1.51 0.00 0.00 177.10 178.31 2npu n VAL 2044N 3.52 0.77 -0.26 1.60 0.24 -1.26 -2.97 118.33 119.96 2npu n VAL 2044Ca 0.05 0.11 0.06 0.00 -2.04 0.00 0.00 64.34 62.52 2npu n VAL 2044Cb 0.35 -1.02 0.20 0.00 -1.47 0.00 0.00 33.84 31.89 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 0.41 -0.13 7.34 -0.00 -1.91 -0.65 116.57 121.62 2npu h LYS 2045Ca 0.00 -0.02 0.05 0.00 -0.00 0.00 0.00 60.65 60.67 2npu h LYS 2045Cb 0.45 -0.09 -0.05 0.00 -0.00 0.00 0.00 32.23 32.53 2npu h LYS 2045CO 0.00 0.27 -0.22 0.78 -0.00 0.00 0.00 179.45 180.28 2npu h GLY 2046N 0.42 -0.20 0.40 0.07 0.00 -1.88 0.37 103.07 102.24 2npu h GLY 2046Ca 0.43 0.26 0.08 0.00 0.00 0.00 0.00 47.33 48.10 2npu h GLY 2046CO -0.43 -0.19 0.14 1.98 0.00 0.00 0.00 176.54 178.04 2npu h MET 2047N -0.27 0.28 -0.73 4.80 1.85 -1.33 0.45 114.93 119.98 2npu h MET 2047Ca 0.10 -0.02 -0.05 0.00 -0.61 0.00 0.00 59.70 59.12 2npu h MET 2047Cb 0.42 -0.06 -0.03 0.00 0.43 0.00 0.00 31.60 32.36 2npu h MET 2047CO -0.29 0.19 0.26 0.74 -0.40 0.00 0.00 176.91 177.40 2npu h PHE 2048N 0.29 1.13 0.00 1.39 0.04 -0.55 -0.61 116.94 118.62 2npu h PHE 2048Ca 0.26 -0.09 0.00 0.00 2.80 0.00 0.00 57.97 60.93 2npu h PHE 2048Cb 0.33 -0.33 0.00 0.00 2.20 0.00 0.00 35.95 38.14 2npu h PHE 2048CO -0.20 0.87 0.00 0.39 -0.60 0.00 0.00 178.31 178.77 2npu n GLU 2049N -4.27 0.19 0.03 1.51 1.02 0.12 -0.36 120.64 118.88 2npu n GLU 2049Ca 0.06 0.27 -0.22 0.00 -0.02 0.00 0.00 57.16 57.26 2npu n GLU 2049Cb 0.20 -1.77 -0.14 0.00 -0.02 0.00 0.00 31.44 29.71 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 1.12 0.02 2.62 2.07 0.11 -3.34 116.25 118.84 2npu h VAL 2050Ca 0.00 -2.45 -0.10 0.00 0.82 0.00 0.00 66.70 64.97 2npu h VAL 2050Cb 0.53 2.82 0.01 0.00 -1.52 0.00 0.00 31.29 33.13 2npu h VAL 2050CO 0.00 0.73 -0.39 -0.07 0.02 0.00 0.00 177.57 177.86 2npu h LEU 2051N -0.25 0.32 -0.73 2.57 4.07 -1.08 -2.19 115.31 118.01 2npu h LEU 2051Ca -0.28 -0.81 0.10 0.00 0.08 0.00 0.00 57.88 56.98 2npu h LEU 2051Cb 1.80 -0.10 -0.11 0.00 1.08 0.00 0.00 40.66 43.33 2npu h LEU 2051CO 0.10 1.09 -0.32 -0.62 -1.08 0.00 0.00 178.44 177.61 2npu n GLU 2052N -4.39 -0.20 -0.02 1.13 -0.58 0.51 0.29 120.64 117.38 2npu n GLU 2052Ca -0.10 1.12 -0.12 0.00 -0.42 0.00 0.00 57.16 57.63 2npu n GLU 2052Cb 0.58 -1.66 -0.10 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 -0.06 -0.22 3.49 0.13 -1.68 -0.64 132.00 133.03 2npu h PRO 2053Ca 0.23 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.41 2npu h PRO 2053Cb 0.41 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.48 2npu h PRO 2053CO -0.72 0.59 -0.41 -0.07 -0.23 0.00 0.00 178.00 177.16 2npu h LEU 2054N -0.81 -1.30 0.02 1.56 3.38 -0.23 1.45 115.31 119.38 2npu h LEU 2054Ca -0.01 0.18 0.00 0.00 0.09 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.67 0.55 -0.00 0.00 0.09 0.00 0.00 40.66 41.96 2npu h LEU 2054CO 0.01 -0.40 -0.03 0.45 0.09 0.00 0.00 178.44 178.56 2npu h HIS 2055N -0.42 -0.07 -0.42 1.13 3.86 0.43 -2.08 115.15 117.58 2npu h HIS 2055Ca 0.10 0.00 0.08 0.00 -1.16 0.00 0.00 60.37 59.39 2npu h HIS 2055Cb 0.60 0.03 -0.08 0.00 1.06 0.00 0.00 27.41 29.02 2npu h HIS 2055CO -0.52 -0.04 -0.10 0.00 0.86 0.00 0.00 177.93 178.13 2npu h ALA 2056N 0.92 0.29 -1.00 2.45 0.00 -0.09 0.13 119.26 121.95 2npu h ALA 2056Ca 0.00 0.16 0.19 0.00 0.00 0.00 0.00 54.91 55.26 2npu h ALA 2056Cb 0.06 0.31 -0.10 0.00 0.00 0.00 0.00 17.79 18.06 2npu h ALA 2056CO -0.01 -0.45 0.61 1.98 0.00 0.00 0.00 179.25 181.39 2npu h MET 2057N 0.01 0.72 -0.18 0.00 -1.53 0.24 0.36 114.93 114.54 2npu h MET 2057Ca 0.20 -0.04 -0.10 0.00 -3.44 0.00 0.00 59.70 56.32 2npu h MET 2057Cb 0.31 -0.16 -0.01 0.00 -0.55 0.00 0.00 31.60 31.18 2npu h MET 2057CO -0.43 0.48 -0.32 0.52 0.14 0.00 0.00 176.91 177.30 2npu h MET 2058N 0.74 0.36 0.23 0.39 2.86 -0.12 1.79 114.93 121.19 2npu h MET 2058Ca 0.56 -0.15 -0.01 0.00 -2.06 0.00 0.00 59.70 58.04 2npu h MET 2058Cb 0.91 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.55 2npu h MET 2058CO -0.35 0.65 -0.11 0.93 1.06 0.00 0.00 176.91 179.09 2npu h GLU 2059N 0.32 -0.29 0.00 1.72 4.39 0.83 -3.25 114.58 118.29 2npu h GLU 2059Ca 0.04 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.76 2npu h GLU 2059Cb 0.72 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.44 2npu h GLU 2059CO 0.06 -0.19 0.00 0.07 -1.16 0.00 0.00 179.01 177.78 2npu h ARG 2060N -0.73 0.00 -3.15 2.33 0.11 -0.77 -3.33 114.38 108.84 2npu h ARG 2060Ca -0.03 0.00 -0.65 0.00 0.10 0.00 0.00 59.98 59.40 2npu h ARG 2060Cb 0.23 0.00 -0.40 0.00 1.11 0.00 0.00 29.97 30.92 2npu h ARG 2060CO 0.05 0.00 -0.40 0.41 0.10 0.00 0.00 179.97 180.13 2npu n GLY 2061N 0.18 4.08 0.00 0.08 0.00 0.61 -5.04 105.19 105.10 2npu n GLY 2061Ca 0.01 -2.60 0.00 0.00 0.00 0.00 0.00 46.02 43.43 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 2.04 0.78 0.00 1.61 -0.04 -1.23 -4.14 135.00 134.02 2npu n PRO 2062Ca 0.21 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.67 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 1.04 -0.04 0.00 0.00 175.50 176.50 2npu n GLN 2063N -0.18 0.00 -2.10 0.54 1.13 -1.26 -5.06 117.38 110.45 2npu n GLN 2063Ca 0.00 0.00 -0.04 0.00 -1.94 0.00 0.00 57.00 55.02 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.35 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 -1.44 0.00 0.00 177.06 175.87 2npu n THR 2064N -0.96 0.00 0.07 5.09 -2.24 -1.26 -4.98 114.28 110.01 2npu n THR 2064Ca 0.00 -0.43 0.04 0.00 -2.27 0.00 0.00 64.05 61.39 2npu n THR 2064Cb 0.00 0.36 0.43 0.00 -2.10 0.00 0.00 70.33 69.02 2npu n THR 2064CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 2npu h LEU 2065N 0.00 0.33 -0.60 3.22 7.12 -2.03 0.39 115.31 123.74 2npu h LEU 2065Ca -0.11 -0.03 -0.11 0.00 0.13 0.00 0.00 57.88 57.75 2npu h LEU 2065Cb 0.43 -0.08 -0.02 0.00 -0.53 0.00 0.00 40.66 40.46 2npu h LEU 2065CO 0.14 0.33 -0.13 0.50 -0.13 0.00 0.00 178.44 179.15 2npu h LYS 2066N 0.37 0.97 0.00 1.25 1.63 -2.02 -2.43 116.57 116.34 2npu h LYS 2066Ca 0.09 -0.36 -0.01 0.00 -0.85 0.00 0.00 60.65 59.52 2npu h LYS 2066Cb 0.12 -0.06 -0.00 0.00 -0.60 0.00 0.00 32.23 31.69 2npu h LYS 2066CO -0.01 1.04 -0.02 1.49 -3.45 0.00 0.00 179.45 178.50 2npu h GLU 2067N 0.86 0.00 -0.55 1.90 4.57 -1.62 -3.18 114.58 116.57 2npu h GLU 2067Ca 0.13 0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.29 2npu h GLU 2067Cb 0.68 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 29.25 2npu h GLU 2067CO 0.05 0.02 0.25 1.15 -1.18 0.00 0.00 179.01 179.31 2npu h THR 2068N 0.00 1.19 -0.22 0.32 2.02 0.23 -1.36 112.91 115.09 2npu h THR 2068Ca -0.00 -0.54 -0.15 0.00 0.77 0.00 0.00 66.41 66.50 2npu h THR 2068Cb 0.96 0.50 -0.01 0.00 -1.74 0.00 0.00 68.15 67.86 2npu h THR 2068CO 0.00 0.22 -0.47 -1.28 0.37 0.00 0.00 175.52 174.36 2npu h SER 2069N 0.77 0.62 0.20 4.18 0.87 -1.52 -1.80 113.55 116.88 2npu h SER 2069Ca 0.19 -0.30 -0.01 0.00 -1.23 0.00 0.00 61.79 60.44 2npu h SER 2069Cb 0.10 -0.17 0.00 0.00 -0.44 0.00 0.00 62.40 61.89 2npu h SER 2069CO -0.02 0.99 -0.10 0.15 -0.53 0.00 0.00 176.83 177.32 2npu h PHE 2070N 0.45 -0.25 0.00 2.24 3.04 -1.43 1.39 116.94 122.38 2npu h PHE 2070Ca 0.02 -0.01 -0.02 0.00 3.98 0.00 0.00 57.97 61.95 2npu h PHE 2070Cb 1.00 0.08 -0.00 0.00 2.56 0.00 0.00 35.95 39.59 2npu h PHE 2070CO 0.04 -0.04 -0.10 -0.91 -2.02 0.00 0.00 178.31 175.29 2npu h ASN 2071N -0.43 0.00 0.32 0.41 4.21 -1.29 -1.85 115.58 116.94 2npu h ASN 2071Ca -0.03 0.00 -0.32 0.00 1.21 0.00 0.00 56.30 57.16 2npu h ASN 2071Cb 0.33 0.00 0.03 0.00 -1.12 0.00 0.00 38.32 37.56 2npu h ASN 2071CO 0.05 0.10 -1.42 1.56 -1.29 0.00 0.00 177.43 176.42 2npu h GLN 2072N 0.00 0.50 -0.10 0.81 4.20 -0.86 2.36 115.11 122.02 2npu h GLN 2072Ca -0.00 -0.84 0.03 0.00 0.06 0.00 0.00 58.65 57.90 2npu h GLN 2072Cb 0.18 0.31 -0.00 0.00 0.30 0.00 0.00 27.48 28.26 2npu h GLN 2072CO 0.01 1.40 0.13 0.00 -0.67 0.00 0.00 178.83 179.70 2npu h ALA 2073N 0.25 1.63 0.00 3.87 0.00 0.27 -1.96 119.26 123.32 2npu h ALA 2073Ca -0.23 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.68 2npu h ALA 2073Cb 2.11 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.91 2npu h ALA 2073CO 0.26 -0.18 -0.44 0.66 0.00 0.00 0.00 179.25 179.56 2npu n TYR 2074N -3.71 0.00 -0.35 0.00 4.01 -0.91 -4.65 117.16 111.54 2npu n TYR 2074Ca -0.00 0.00 0.28 0.00 -0.16 0.00 0.00 57.90 58.01 2npu n TYR 2074Cb 0.23 -0.01 0.53 0.00 -0.31 0.00 0.00 39.34 39.78 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 0.36 1.87 1.84 2.72 0.00 0.48 2.71 103.07 113.06 2npu h GLY 2075Ca 0.00 -0.20 -0.14 0.00 0.00 0.00 0.00 47.33 46.99 2npu h GLY 2075CO 0.00 -0.49 -0.75 -0.09 0.00 0.00 0.00 176.54 175.21 2npu h ARG 2076N 0.23 0.00 0.00 4.80 1.12 -1.81 -2.44 114.38 116.29 2npu h ARG 2076Ca 0.76 0.00 -0.00 0.00 -1.11 0.00 0.00 59.98 59.63 2npu h ARG 2076Cb 1.93 0.00 -0.00 0.00 -0.01 0.00 0.00 29.97 31.89 2npu h ARG 2076CO -0.57 0.57 -0.01 -0.44 -3.11 0.00 0.00 179.97 176.41 2npu h ASP 2077N 0.00 0.00 -0.67 -3.80 3.32 0.26 -1.48 116.42 114.05 2npu h ASP 2077Ca -0.03 -0.76 0.05 0.00 0.02 0.00 0.00 57.03 56.32 2npu h ASP 2077Cb 1.50 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 41.00 2npu h ASP 2077CO 0.08 0.89 0.38 -0.07 -1.72 0.00 0.00 179.24 178.79 2npu h LEU 2078N -1.00 0.57 -0.56 1.55 3.38 0.37 0.81 115.31 120.43 2npu h LEU 2078Ca -0.00 0.03 -0.10 0.00 0.09 0.00 0.00 57.88 57.89 2npu h LEU 2078Cb 0.77 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.41 2npu h LEU 2078CO -0.00 0.37 -0.03 0.00 0.09 0.00 0.00 178.44 178.87 2npu h MET 2079N 0.71 1.01 0.50 1.13 -0.00 -1.55 0.36 114.93 117.09 2npu h MET 2079Ca 0.30 -0.34 -0.02 0.00 -0.00 0.00 0.00 59.70 59.63 2npu h MET 2079Cb 0.16 -0.08 0.00 0.00 -0.00 0.00 0.00 31.60 31.68 2npu h MET 2079CO -0.17 1.02 -0.24 1.49 -0.00 0.00 0.00 176.91 179.01 2npu h GLU 2080N 0.90 -0.64 -0.73 -0.10 4.81 -0.33 -0.59 114.58 117.90 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 0.58 0.15 -0.06 0.00 0.63 0.00 0.00 28.75 30.05 2npu h GLU 2080CO 0.03 -0.35 0.43 0.00 -0.73 0.00 0.00 179.01 178.39 2npu h ALA 2081N -0.84 0.99 -0.95 2.92 0.00 0.57 -0.45 119.26 121.51 2npu h ALA 2081Ca -0.07 0.01 0.04 0.00 0.00 0.00 0.00 54.91 54.89 2npu h ALA 2081Cb 0.59 -0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.16 2npu h ALA 2081CO 0.11 0.13 0.62 0.37 0.00 0.00 0.00 179.25 180.48 2npu h GLN 2082N 0.79 1.13 -0.58 0.00 5.75 -0.27 -0.53 115.11 121.39 2npu h GLN 2082Ca 0.32 -0.07 -0.06 0.00 -0.15 0.00 0.00 58.65 58.70 2npu h GLN 2082Cb 0.18 -0.26 -0.03 0.00 1.07 0.00 0.00 27.48 28.45 2npu h GLN 2082CO -0.18 0.75 0.12 1.49 -2.65 0.00 0.00 178.83 178.36 2npu h GLU 2083N 1.16 0.92 -0.31 1.69 4.81 0.49 -1.53 114.58 121.82 2npu h GLU 2083Ca 0.39 -0.21 -0.08 0.00 -0.13 0.00 0.00 59.36 59.33 2npu h GLU 2083Cb 0.06 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.30 2npu h GLU 2083CO -0.13 0.84 -0.14 -1.49 -0.73 0.00 0.00 179.01 177.35 2npu h TRP 2084N 0.87 0.60 -0.18 0.92 4.06 -0.17 -1.02 115.95 121.04 2npu h TRP 2084Ca 0.18 -0.10 -0.00 0.00 2.06 0.00 0.00 58.89 61.03 2npu h TRP 2084Cb 0.35 -0.16 -0.01 0.00 -1.00 0.00 0.00 29.16 28.34 2npu h TRP 2084CO 0.02 0.67 0.10 0.00 -3.56 0.00 0.00 178.44 175.67 2npu h ARG 2086N 0.18 1.16 -0.77 0.00 3.08 -0.88 0.52 114.38 117.68 2npu h ARG 2086Ca 0.06 -0.07 0.01 0.00 0.07 0.00 0.00 59.98 60.05 2npu h ARG 2086Cb 0.07 -0.26 -0.04 0.00 0.08 0.00 0.00 29.97 29.82 2npu h ARG 2086CO -0.01 0.77 0.51 0.87 -1.07 0.00 0.00 179.97 181.04 2npu h LYS 2087N 1.19 1.01 -0.03 0.04 1.57 -0.59 0.16 116.57 119.93 2npu h LYS 2087Ca 0.32 -0.06 -0.04 0.00 -1.87 0.00 0.00 60.65 59.00 2npu h LYS 2087Cb -0.14 -0.23 0.00 0.00 0.08 0.00 0.00 32.23 31.95 2npu h LYS 2087CO -0.07 0.67 -0.13 -0.92 -0.57 0.00 0.00 179.45 178.43 2npu h TYR 2088N 1.04 0.19 -0.33 -1.35 5.03 -0.21 1.50 116.97 122.83 2npu h TYR 2088Ca 0.28 -0.08 0.09 0.00 2.58 0.00 0.00 58.73 61.60 2npu h TYR 2088Cb -0.12 -0.03 -0.01 0.00 1.55 0.00 0.00 36.73 38.12 2npu h TYR 2088CO -0.02 0.78 0.24 0.52 -1.32 0.00 0.00 178.16 178.36 2npu h MET 2089N -0.46 0.04 0.00 1.82 2.86 0.21 1.84 114.93 121.25 2npu h MET 2089Ca -0.01 -0.00 -0.10 0.00 -2.06 0.00 0.00 59.70 57.52 2npu h MET 2089Cb 0.79 -0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.43 2npu h MET 2089CO 0.03 0.03 -1.03 1.17 1.06 0.00 0.00 176.91 178.16 2npu n LYS 2090N -4.45 0.51 0.13 1.72 0.00 0.54 -4.70 118.16 111.91 2npu n LYS 2090Ca 0.05 0.43 -0.06 0.00 0.00 0.00 0.00 58.31 58.73 2npu n LYS 2090Cb 0.38 -1.62 -0.03 0.00 0.00 0.00 0.00 35.03 33.77 2npu n LYS 2090CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 2npu h SER 2091N -1.00 -0.32 0.00 3.14 0.87 0.22 -3.50 113.55 112.96 2npu h SER 2091Ca -0.16 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.41 2npu h SER 2091Cb 0.93 0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.97 2npu h SER 2091CO -0.10 -0.02 0.00 0.61 -0.53 0.00 0.00 176.83 176.79 2npu n GLY 2092N 0.52 0.39 3.37 5.77 0.00 0.63 -4.97 105.19 110.89 2npu n GLY 2092Ca -0.05 -0.68 -0.07 0.00 0.00 0.00 0.00 46.02 45.22 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 -0.52 0.66 1.61 2.47 -1.26 -5.00 114.94 112.90 2npu s ASN 2093Ca 0.00 1.14 0.39 0.00 0.42 0.00 0.00 52.86 54.82 2npu s ASN 2093Cb 0.00 1.51 2.17 0.00 -1.45 0.00 0.00 41.25 43.48 2npu s ASN 2093CO 0.00 -0.23 2.25 0.58 -3.72 0.00 0.00 177.10 175.98 2npu h VAL 2094N 6.02 0.07 0.07 -5.21 2.07 -1.97 -0.69 116.25 116.61 2npu h VAL 2094Ca -0.19 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.33 2npu h VAL 2094Cb 1.12 0.91 0.00 0.00 -1.52 0.00 0.00 31.29 31.80 2npu h VAL 2094CO 0.13 0.00 -0.04 0.50 0.02 0.00 0.00 177.57 178.19 2npu h LYS 2095N 0.00 -0.10 -0.28 1.57 1.63 -1.98 1.50 116.57 118.92 2npu h LYS 2095Ca 0.01 0.01 -0.15 0.00 -0.85 0.00 0.00 60.65 59.66 2npu h LYS 2095Cb 0.19 0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 31.83 2npu h LYS 2095CO -0.00 0.06 -0.43 -0.44 -3.45 0.00 0.00 179.45 175.19 2npu h ASP 2096N -0.24 0.75 -0.19 4.20 3.45 -1.50 -1.13 116.42 121.77 2npu h ASP 2096Ca -0.01 -0.35 -0.03 0.00 0.43 0.00 0.00 57.03 57.08 2npu h ASP 2096Cb 0.20 -0.21 -0.01 0.00 -0.56 0.00 0.00 39.33 38.76 2npu h ASP 2096CO 0.02 1.07 0.02 0.25 -1.57 0.00 0.00 179.24 179.03 2npu h LEU 2097N 0.56 0.31 -0.67 1.55 5.85 -1.04 -0.66 115.31 121.21 2npu h LEU 2097Ca 0.04 -0.28 0.01 0.00 0.84 0.00 0.00 57.88 58.49 2npu h LEU 2097Cb 0.97 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.88 2npu h LEU 2097CO 0.09 0.51 0.44 0.74 -0.34 0.00 0.00 178.44 179.88 2npu h THR 2098N 0.09 1.15 -0.63 1.05 2.02 0.22 -1.40 112.91 115.41 2npu h THR 2098Ca 0.06 -0.30 -0.01 0.00 0.77 0.00 0.00 66.41 66.93 2npu h THR 2098Cb 0.34 0.19 -0.03 0.00 -1.74 0.00 0.00 68.15 66.91 2npu h THR 2098CO 0.01 0.16 0.36 1.56 0.37 0.00 0.00 175.52 177.98 2npu h GLN 2099N 0.88 0.86 -0.58 6.66 4.20 -1.04 0.13 115.11 126.23 2npu h GLN 2099Ca 0.25 -0.09 0.05 0.00 0.06 0.00 0.00 58.65 58.92 2npu h GLN 2099Cb -0.07 -0.17 -0.05 0.00 0.30 0.00 0.00 27.48 27.49 2npu h GLN 2099CO -0.07 0.64 0.31 0.00 -0.67 0.00 0.00 178.83 179.04 2npu h ALA 2100N 1.18 0.75 -0.05 3.87 0.00 -0.50 0.32 119.26 124.82 2npu h ALA 2100Ca 0.22 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.08 2npu h ALA 2100Cb 0.01 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 2npu h ALA 2100CO -0.04 -0.01 -0.29 -1.49 0.00 0.00 0.00 179.25 177.42 2npu h TRP 2101N 0.60 0.11 0.05 0.00 -0.00 -0.71 -1.13 115.95 114.86 2npu h TRP 2101Ca 0.25 -0.02 -0.00 0.00 -0.00 0.00 0.00 58.89 59.12 2npu h TRP 2101Cb 0.13 -0.03 0.00 0.00 -0.00 0.00 0.00 29.16 29.26 2npu h TRP 2101CO -0.09 0.38 -0.02 0.22 -0.00 0.00 0.00 178.44 178.93 2npu h ASP 2102N 0.09 -0.05 -0.38 -3.49 1.82 0.19 0.44 116.42 115.03 2npu h ASP 2102Ca 0.01 -0.25 0.03 0.00 -0.39 0.00 0.00 57.03 56.43 2npu h ASP 2102Cb 0.57 0.01 -0.03 0.00 0.68 0.00 0.00 39.33 40.56 2npu h ASP 2102CO 0.04 0.22 0.18 -0.07 -1.61 0.00 0.00 179.24 178.00 2npu h LEU 2103N -0.34 0.25 -0.26 2.28 3.38 -0.19 -1.92 115.31 118.51 2npu h LEU 2103Ca -0.01 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.98 2npu h LEU 2103Cb 0.30 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 2npu h LEU 2103CO 0.01 0.18 0.13 1.88 0.09 0.00 0.00 178.44 180.74 2npu h TYR 2104N 0.37 0.37 -0.62 1.13 0.05 -1.10 -1.82 116.97 115.34 2npu h TYR 2104Ca 0.17 -0.01 0.13 0.00 0.05 0.00 0.00 58.73 59.06 2npu h TYR 2104Cb 0.09 -0.12 -0.11 0.00 1.01 0.00 0.00 36.73 37.61 2npu h TYR 2104CO -0.11 0.33 -0.04 -0.92 -1.05 0.00 0.00 178.16 176.37 2npu h TYR 2105N 0.30 -0.11 -0.47 4.88 3.20 0.36 1.30 116.97 126.43 2npu h TYR 2105Ca 0.09 0.05 -0.02 0.00 3.14 0.00 0.00 58.73 61.99 2npu h TYR 2105Cb 0.09 0.15 -0.02 0.00 1.54 0.00 0.00 36.73 38.48 2npu h TYR 2105CO -0.03 -0.19 0.22 1.25 -1.64 0.00 0.00 178.16 177.77 2npu h HIS 2106N 0.08 0.68 0.65 -3.82 2.76 -1.14 1.63 115.15 116.00 2npu h HIS 2106Ca 0.32 -0.04 -0.03 0.00 -2.20 0.00 0.00 60.37 58.42 2npu h HIS 2106Cb 0.52 -0.21 0.01 0.00 1.55 0.00 0.00 27.41 29.27 2npu h HIS 2106CO -0.40 0.55 -0.31 0.28 -1.30 0.00 0.00 177.93 176.74 2npu h VAL 2107N 0.61 0.32 0.00 5.26 2.07 -0.02 0.14 116.25 124.63 2npu h VAL 2107Ca 0.16 -0.12 -0.04 0.00 0.82 0.00 0.00 66.70 67.52 2npu h VAL 2107Cb 0.13 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.25 2npu h VAL 2107CO -0.02 0.02 -0.17 -0.26 0.02 0.00 0.00 177.57 177.16 2npu h PHE 2108N -0.97 0.00 0.00 1.57 -1.00 0.17 -1.29 116.94 115.42 2npu h PHE 2108Ca -0.09 0.00 -0.10 0.00 2.81 0.00 0.00 57.97 60.59 2npu h PHE 2108Cb 0.70 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.25 2npu h PHE 2108CO -0.01 0.17 -0.47 -0.09 -1.61 0.00 0.00 178.31 176.30 2npu h ARG 2109N 0.00 0.00 0.03 1.51 2.43 0.28 -3.21 114.38 115.42 2npu h ARG 2109Ca -0.00 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2npu h ARG 2109Cb 0.36 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.92 2npu h ARG 2109CO 0.02 0.47 -0.01 0.00 -1.51 0.00 0.00 179.97 178.94 2npu h ARG 2110N 0.00 -0.04 -1.41 0.20 -0.00 0.39 -0.80 114.38 112.73 2npu h ARG 2110Ca -0.00 0.00 0.43 0.00 -0.50 0.00 0.00 59.98 59.91 2npu h ARG 2110Cb 1.06 0.01 -0.10 0.00 0.00 0.00 0.00 29.97 30.93 2npu h ARG 2110CO 0.06 0.66 0.95 -0.84 0.00 0.00 0.00 179.97 180.80 2npu h ILE 2111N -0.89 0.18 0.00 2.04 3.07 -1.42 0.17 117.51 120.64 2npu h ILE 2111Ca -0.00 -0.03 -0.06 0.00 1.55 0.00 0.00 64.86 66.32 2npu h ILE 2111Cb 0.72 0.08 -0.01 0.00 -0.27 0.00 0.00 36.82 37.34 2npu h ILE 2111CO 0.01 0.02 -0.40 0.77 -1.05 0.00 0.00 178.15 177.49 2npu h SER 2112N 0.09 0.00 -2.42 2.16 4.64 -1.57 -3.47 113.55 112.98 2npu h SER 2112Ca 0.79 -0.51 -0.55 0.00 -0.47 0.00 0.00 61.79 61.05 2npu h SER 2112Cb 2.66 0.00 0.23 0.00 -0.31 0.00 0.00 62.40 64.98 2npu h SER 2112CO -0.27 0.98 -1.45 0.29 -0.87 0.00 0.00 176.83 175.50 2npu n LYS 2113N -4.60 -0.07 -0.30 4.77 5.02 0.58 -4.73 118.16 118.82 2npu n LYS 2113Ca -0.13 -0.01 0.00 0.00 -2.02 0.00 0.00 58.31 56.15 2npu n LYS 2113Cb 0.39 -1.25 0.00 0.00 -0.02 0.00 0.00 35.03 34.15 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82