#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 0.03 -0.55 2.12 1.02 -1.26 -5.04 120.64 116.95 2npu n GLU 2015Ca 0.00 0.01 0.08 0.00 -0.02 0.00 0.00 57.16 57.23 2npu n GLU 2015Cb 0.00 -1.52 -0.02 0.00 -0.02 0.00 0.00 31.44 29.88 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 2npu n LEU 2016N -1.57 0.00 -1.55 -4.62 4.32 -1.26 -5.04 117.00 107.28 2npu n LEU 2016Ca 0.06 0.59 0.02 0.00 -0.02 0.00 0.00 56.01 56.66 2npu n LEU 2016Cb 0.35 -1.67 -0.01 0.00 -1.62 0.00 0.00 43.42 40.47 2npu n LEU 2016CO 0.31 -1.35 -0.50 -0.38 -1.22 0.00 0.00 177.39 174.26 2npu n ILE 2017N -2.27 -2.71 -3.64 -0.08 2.08 -1.26 -5.06 119.36 106.42 2npu n ILE 2017Ca 0.00 1.40 0.03 0.00 0.56 0.00 0.00 62.75 64.74 2npu n ILE 2017Cb 0.25 -2.32 -0.06 0.00 -0.75 0.00 0.00 39.64 36.76 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 -5.31 0.03 0.23 0.38 6.06 -1.26 -5.14 118.95 113.94 2npu s ARG 2018Ca 0.00 0.06 -0.31 0.00 -2.50 0.00 0.00 55.73 52.98 2npu s ARG 2018Cb 0.00 0.01 -0.14 0.00 0.06 0.00 0.00 34.95 34.87 2npu s ARG 2018CO 0.00 -0.01 1.21 0.28 -2.50 0.00 0.00 175.30 174.28 2npu n VAL 2019N 3.09 1.25 -0.02 7.11 0.31 -1.26 -4.90 118.33 123.91 2npu n VAL 2019Ca -0.17 -0.31 -0.16 0.00 -0.01 0.00 0.00 64.34 63.69 2npu n VAL 2019Cb 0.56 -1.12 -0.11 0.00 -0.91 0.00 0.00 33.84 32.26 2npu n VAL 2019CO 0.00 0.00 0.00 1.55 -1.32 0.00 0.00 176.83 177.06 2npu h PRO 2020N 3.25 0.28 -4.06 5.55 0.13 -2.02 -3.41 132.00 131.72 2npu h PRO 2020Ca -0.43 -0.27 -0.74 0.00 -0.87 0.00 0.00 66.00 63.69 2npu h PRO 2020Cb 1.32 0.07 -0.29 0.00 0.13 0.00 0.00 31.00 32.23 2npu h PRO 2020CO 0.69 0.96 -0.25 0.96 -0.23 0.00 0.00 178.00 180.13 2npu s ILE 2021N -3.31 4.62 0.21 -3.56 -5.25 -1.26 -4.83 121.20 107.82 2npu s ILE 2021Ca -0.15 -2.04 -0.22 0.00 -0.99 0.00 0.00 60.65 57.25 2npu s ILE 2021Cb 0.02 -3.98 0.07 0.00 2.95 0.00 0.00 42.46 41.53 2npu s ILE 2021CO 0.77 -0.86 1.01 -0.22 -1.79 0.00 0.00 174.94 173.84 2npu s LEU 2022N 0.95 -0.01 -0.07 0.37 2.96 -1.26 -5.03 118.68 116.60 2npu s LEU 2022Ca 0.09 -0.71 -0.25 0.00 -0.22 0.00 0.00 54.13 53.04 2npu s LEU 2022Cb -0.23 2.18 -0.20 0.00 0.50 0.00 0.00 46.19 48.44 2npu s LEU 2022CO -0.02 -1.07 0.99 -0.50 -1.32 0.00 0.00 176.35 174.43 2npu h TRP 2023N 2.00 -0.06 -0.30 5.38 4.06 -1.94 -2.95 115.95 122.15 2npu h TRP 2023Ca -0.28 -0.00 0.09 0.00 2.06 0.00 0.00 58.89 60.76 2npu h TRP 2023Cb 1.22 0.02 -0.01 0.00 -1.00 0.00 0.00 29.16 29.39 2npu h TRP 2023CO 1.30 0.56 0.69 0.45 -3.56 0.00 0.00 178.44 177.88 2npu h HIS 2024N -0.75 0.00 -0.11 0.49 3.86 -1.95 1.79 115.15 118.48 2npu h HIS 2024Ca -0.01 0.00 -0.18 0.00 -1.16 0.00 0.00 60.37 59.02 2npu h HIS 2024Cb 0.64 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.10 2npu h HIS 2024CO 0.14 0.00 -0.69 1.49 0.86 0.00 0.00 177.93 179.73 2npu h GLU 2025N 0.00 0.46 -0.01 2.45 4.57 -1.78 -0.72 114.58 119.56 2npu h GLU 2025Ca 0.14 -0.36 -0.18 0.00 -1.18 0.00 0.00 59.36 57.79 2npu h GLU 2025Cb 1.52 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 30.16 2npu h GLU 2025CO -0.00 0.98 -0.80 0.00 -1.18 0.00 0.00 179.01 178.01 2npu h MET 2026N 0.32 0.15 -0.00 1.92 -0.00 0.27 -1.49 114.93 116.10 2npu h MET 2026Ca -0.02 -0.15 -0.00 0.00 -0.00 0.00 0.00 59.70 59.52 2npu h MET 2026Cb 1.26 0.04 0.00 0.00 -0.00 0.00 0.00 31.60 32.90 2npu h MET 2026CO 0.12 0.87 -0.01 -1.49 -0.00 0.00 0.00 176.91 176.40 2npu h TRP 2027N 0.09 0.02 0.49 -0.10 4.06 -1.31 1.57 115.95 120.78 2npu h TRP 2027Ca -0.03 -0.01 -0.01 0.00 2.06 0.00 0.00 58.89 60.90 2npu h TRP 2027Cb 1.40 -0.00 -0.02 0.00 -1.00 0.00 0.00 29.16 29.54 2npu h TRP 2027CO 0.02 0.64 -0.44 0.45 -3.56 0.00 0.00 178.44 175.56 2npu h HIS 2028N -0.60 -1.19 -0.25 0.49 3.86 -1.16 0.37 115.15 116.67 2npu h HIS 2028Ca -0.00 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.10 2npu h HIS 2028Cb 0.64 0.45 -0.01 0.00 1.06 0.00 0.00 27.41 29.55 2npu h HIS 2028CO 0.14 -0.61 -0.32 1.05 0.86 0.00 0.00 177.93 179.06 2npu h GLU 2029N -0.92 0.52 0.44 2.45 -0.00 -1.35 -0.72 114.58 114.99 2npu h GLU 2029Ca -0.05 -0.22 -0.02 0.00 -0.00 0.00 0.00 59.36 59.06 2npu h GLU 2029Cb 0.80 -0.02 -0.00 0.00 -0.00 0.00 0.00 28.75 29.53 2npu h GLU 2029CO -0.03 0.78 -0.27 0.78 -0.00 0.00 0.00 179.01 180.26 2npu h GLY 2030N 1.05 -0.88 1.73 1.06 0.00 0.27 -1.41 103.07 104.88 2npu h GLY 2030Ca 0.05 0.36 0.01 0.00 0.00 0.00 0.00 47.33 47.75 2npu h GLY 2030CO 0.06 -0.30 0.18 -2.00 0.00 0.00 0.00 176.54 174.48 2npu h LEU 2031N -0.67 0.30 -0.43 3.11 5.85 -0.32 -0.21 115.31 122.94 2npu h LEU 2031Ca -0.06 -0.01 0.08 0.00 0.84 0.00 0.00 57.88 58.73 2npu h LEU 2031Cb 0.54 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 41.42 2npu h LEU 2031CO 0.06 0.22 0.02 -0.33 -0.34 0.00 0.00 178.44 178.06 2npu h GLU 2032N 0.35 0.12 0.00 1.25 4.39 -0.77 1.03 114.58 120.96 2npu h GLU 2032Ca 0.10 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.79 2npu h GLU 2032Cb -0.02 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 28.60 2npu h GLU 2032CO -0.02 0.08 -0.00 1.49 -1.16 0.00 0.00 179.01 179.40 2npu h GLU 2033N 0.13 -0.01 -1.01 2.33 4.81 -0.46 0.30 114.58 120.67 2npu h GLU 2033Ca 0.21 0.00 0.19 0.00 -0.13 0.00 0.00 59.36 59.63 2npu h GLU 2033Cb 0.30 0.00 -0.11 0.00 0.63 0.00 0.00 28.75 29.58 2npu h GLU 2033CO -0.34 0.71 0.61 0.00 -0.73 0.00 0.00 179.01 179.27 2npu h ALA 2034N 0.24 1.66 0.00 2.92 0.00 -0.78 0.49 119.26 123.80 2npu h ALA 2034Ca -0.00 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 2npu h ALA 2034Cb 0.72 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.42 2npu h ALA 2034CO 0.00 -0.03 -0.05 1.03 0.00 0.00 0.00 179.25 180.20 2npu h SER 2035N 0.78 0.04 -0.69 0.00 0.87 0.11 -0.85 113.55 113.81 2npu h SER 2035Ca 0.57 -0.85 0.14 0.00 -1.23 0.00 0.00 61.79 60.43 2npu h SER 2035Cb 0.87 -0.01 -0.10 0.00 -0.44 0.00 0.00 62.40 62.71 2npu h SER 2035CO -0.37 0.88 0.13 0.03 -0.53 0.00 0.00 176.83 176.97 2npu h ARG 2036N -0.80 0.23 -0.13 2.24 3.08 0.66 0.73 114.38 120.39 2npu h ARG 2036Ca -0.01 -0.01 -0.07 0.00 0.07 0.00 0.00 59.98 59.96 2npu h ARG 2036Cb 0.89 -0.05 -0.00 0.00 0.08 0.00 0.00 29.97 30.89 2npu h ARG 2036CO 0.01 0.15 -0.19 1.37 -1.07 0.00 0.00 179.97 180.25 2npu h LEU 2037N 0.24 0.39 -0.56 3.04 8.10 -0.15 0.59 115.31 126.96 2npu h LEU 2037Ca 0.38 -0.52 0.10 0.00 0.11 0.00 0.00 57.88 57.94 2npu h LEU 2037Cb 0.63 -0.11 -0.08 0.00 -0.44 0.00 0.00 40.66 40.66 2npu h LEU 2037CO -0.50 0.83 0.14 0.22 -4.11 0.00 0.00 178.44 175.03 2npu h TYR 2038N -0.04 0.23 0.03 0.17 3.20 0.39 2.66 116.97 123.61 2npu h TYR 2038Ca 0.01 0.03 -0.11 0.00 3.14 0.00 0.00 58.73 61.81 2npu h TYR 2038Cb 0.75 -0.02 0.01 0.00 1.54 0.00 0.00 36.73 39.01 2npu h TYR 2038CO 0.10 0.01 -0.45 0.74 -1.64 0.00 0.00 178.16 176.92 2npu h PHE 2039N 0.29 0.39 0.00 -3.82 0.04 0.41 -2.89 116.94 111.36 2npu h PHE 2039Ca 0.29 -0.23 0.00 0.00 2.80 0.00 0.00 57.97 60.82 2npu h PHE 2039Cb 0.39 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.51 2npu h PHE 2039CO -0.22 1.09 0.00 0.41 -0.60 0.00 0.00 178.31 178.99 2npu n GLY 2040N 1.27 0.03 0.45 -1.45 0.00 0.21 -4.09 105.19 101.61 2npu n GLY 2040Ca -0.11 0.00 0.24 0.00 0.00 0.00 0.00 46.02 46.15 2npu n GLY 2040CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2npu h GLU 2041N 0.00 0.00 -0.98 1.61 4.57 0.39 -3.44 114.58 116.74 2npu h GLU 2041Ca 0.00 0.00 -0.36 0.00 -1.18 0.00 0.00 59.36 57.82 2npu h GLU 2041Cb 0.00 0.00 -0.13 0.00 -0.16 0.00 0.00 28.75 28.46 2npu h GLU 2041CO 0.00 0.00 -0.33 0.54 -1.18 0.00 0.00 179.01 178.04 2npu n ARG 2042N -3.56 -1.23 -4.65 1.92 5.12 0.46 -4.93 116.66 109.78 2npu n ARG 2042Ca 0.14 1.09 -0.28 0.00 -1.93 0.00 0.00 57.85 56.87 2npu n ARG 2042Cb 0.98 -5.35 -0.17 0.00 -1.16 0.00 0.00 32.46 26.77 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 -1.93 0.00 0.00 177.63 174.90 2npu s ASN 2043N -2.76 2.44 0.11 0.55 0.01 -1.21 -4.97 114.94 109.10 2npu s ASN 2043Ca 0.00 -0.43 0.27 0.00 -0.71 0.00 0.00 52.86 51.99 2npu s ASN 2043Cb 0.00 -1.10 0.87 0.00 0.41 0.00 0.00 41.25 41.43 2npu s ASN 2043CO 0.00 0.05 1.74 1.33 -1.51 0.00 0.00 177.10 178.72 2npu n VAL 2044N 3.96 0.32 -0.11 1.60 0.24 -1.26 -3.40 118.33 119.68 2npu n VAL 2044Ca -0.20 -0.17 0.13 0.00 -2.04 0.00 0.00 64.34 62.06 2npu n VAL 2044Cb 0.52 -0.44 0.50 0.00 -1.47 0.00 0.00 33.84 32.95 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 0.40 -0.33 7.34 5.09 -1.97 0.70 116.57 127.80 2npu h LYS 2045Ca 0.00 -0.02 -0.17 0.00 0.09 0.00 0.00 60.65 60.55 2npu h LYS 2045Cb 0.64 -0.09 -0.00 0.00 0.10 0.00 0.00 32.23 32.88 2npu h LYS 2045CO 0.00 0.26 -0.46 0.78 -2.09 0.00 0.00 179.45 177.94 2npu h GLY 2046N 0.41 0.96 1.00 0.07 0.00 -1.91 0.83 103.07 104.44 2npu h GLY 2046Ca 0.31 -1.05 -0.06 0.00 0.00 0.00 0.00 47.33 46.54 2npu h GLY 2046CO -0.09 0.94 0.11 1.98 0.00 0.00 0.00 176.54 179.48 2npu h MET 2047N 0.70 0.89 -0.15 4.80 1.85 -1.11 0.33 114.93 122.24 2npu h MET 2047Ca 0.04 -0.23 -0.21 0.00 -0.61 0.00 0.00 59.70 58.70 2npu h MET 2047Cb 1.06 -0.11 0.00 0.00 0.43 0.00 0.00 31.60 32.98 2npu h MET 2047CO 0.11 0.85 -0.73 0.74 -0.40 0.00 0.00 176.91 177.47 2npu h PHE 2048N 0.78 0.91 0.00 1.39 0.04 -1.05 -1.90 116.94 117.11 2npu h PHE 2048Ca 0.17 -0.39 0.00 0.00 2.80 0.00 0.00 57.97 60.55 2npu h PHE 2048Cb 0.37 -0.14 0.00 0.00 2.20 0.00 0.00 35.95 38.38 2npu h PHE 2048CO 0.03 1.20 0.00 -0.85 -0.60 0.00 0.00 178.31 178.08 2npu n GLU 2049N -3.92 0.24 0.03 1.51 -0.00 0.28 -0.30 120.64 118.48 2npu n GLU 2049Ca -0.06 0.29 -0.22 0.00 -0.00 0.00 0.00 57.16 57.17 2npu n GLU 2049Cb 0.72 -1.83 -0.14 0.00 -0.00 0.00 0.00 31.44 30.19 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 1.08 0.02 3.84 2.07 -0.16 -3.34 116.25 119.77 2npu h VAL 2050Ca 0.00 -2.45 -0.11 0.00 0.82 0.00 0.00 66.70 64.96 2npu h VAL 2050Cb 0.60 2.80 0.01 0.00 -1.52 0.00 0.00 31.29 33.18 2npu h VAL 2050CO 0.00 0.74 -0.43 -0.07 0.02 0.00 0.00 177.57 177.83 2npu h LEU 2051N -0.22 0.35 -0.76 2.57 4.07 -1.29 -2.26 115.31 117.77 2npu h LEU 2051Ca -0.29 -0.81 0.11 0.00 0.08 0.00 0.00 57.88 56.97 2npu h LEU 2051Cb 1.83 -0.11 -0.12 0.00 1.08 0.00 0.00 40.66 43.34 2npu h LEU 2051CO 0.10 1.12 -0.31 -0.62 -1.08 0.00 0.00 178.44 177.65 2npu n GLU 2052N -4.36 -0.19 -0.02 1.13 4.71 0.59 0.28 120.64 122.79 2npu n GLU 2052Ca -0.11 1.18 -0.12 0.00 -0.01 0.00 0.00 57.16 58.10 2npu n GLU 2052Cb 0.61 -1.74 -0.10 0.00 -1.01 0.00 0.00 31.44 29.19 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 0.09 0.00 0.00 177.13 176.22 2npu h PRO 2053N 0.00 -0.06 -0.28 3.49 0.13 -1.68 -0.65 132.00 132.95 2npu h PRO 2053Ca 0.25 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.45 2npu h PRO 2053Cb 0.45 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.51 2npu h PRO 2053CO -0.76 0.57 -0.37 -0.07 -0.23 0.00 0.00 178.00 177.14 2npu h LEU 2054N -0.81 -1.20 0.17 1.56 4.07 -0.32 1.67 115.31 120.44 2npu h LEU 2054Ca -0.01 0.18 -0.01 0.00 0.08 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.66 0.52 0.00 0.00 1.08 0.00 0.00 40.66 42.92 2npu h LEU 2054CO 0.01 -0.37 -0.08 0.45 -1.08 0.00 0.00 178.44 177.38 2npu h HIS 2055N -0.36 -0.21 -0.30 1.13 3.86 0.40 -1.76 115.15 117.92 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 0.57 0.07 -0.07 0.00 1.06 0.00 0.00 27.41 29.04 2npu h HIS 2055CO -0.52 -0.13 -0.19 0.00 0.86 0.00 0.00 177.93 177.96 2npu h ALA 2056N 0.61 0.03 -0.97 2.45 0.00 -0.11 0.15 119.26 121.41 2npu h ALA 2056Ca -0.02 0.11 0.21 0.00 0.00 0.00 0.00 54.91 55.20 2npu h ALA 2056Cb 0.17 0.43 -0.09 0.00 0.00 0.00 0.00 17.79 18.30 2npu h ALA 2056CO 0.04 -0.58 0.62 1.98 0.00 0.00 0.00 179.25 181.30 2npu h MET 2057N -0.15 0.55 -0.05 0.00 -1.53 0.27 0.53 114.93 114.54 2npu h MET 2057Ca 0.16 -0.03 -0.11 0.00 -3.44 0.00 0.00 59.70 56.28 2npu h MET 2057Cb 0.40 -0.12 -0.01 0.00 -0.55 0.00 0.00 31.60 31.31 2npu h MET 2057CO -0.40 0.36 -0.46 0.52 0.14 0.00 0.00 176.91 177.07 2npu h MET 2058N 0.56 0.13 0.09 0.39 2.86 0.13 1.55 114.93 120.64 2npu h MET 2058Ca 0.53 -0.07 -0.00 0.00 -2.06 0.00 0.00 59.70 58.10 2npu h MET 2058Cb 1.10 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.76 2npu h MET 2058CO -0.28 0.57 -0.04 0.93 1.06 0.00 0.00 176.91 179.15 2npu h GLU 2059N 0.11 -0.12 0.00 1.72 5.08 0.13 -3.23 114.58 118.26 2npu h GLU 2059Ca 0.01 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 2npu h GLU 2059Cb 0.86 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.14 2npu h GLU 2059CO 0.07 -0.08 0.00 0.07 -1.00 0.00 0.00 179.01 178.07 2npu h ARG 2060N -0.70 0.00 -2.69 2.33 0.11 -0.69 -3.32 114.38 109.42 2npu h ARG 2060Ca -0.01 0.00 -0.61 0.00 0.10 0.00 0.00 59.98 59.46 2npu h ARG 2060Cb 0.09 0.00 -0.42 0.00 1.11 0.00 0.00 29.97 30.76 2npu h ARG 2060CO 0.02 0.00 -0.59 0.41 0.10 0.00 0.00 179.97 179.91 2npu n GLY 2061N 0.26 4.31 0.00 0.08 0.00 0.53 -5.03 105.19 105.34 2npu n GLY 2061Ca 0.02 -2.64 0.00 0.00 0.00 0.00 0.00 46.02 43.40 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 1.50 0.74 0.00 1.61 -0.04 -1.22 -4.09 135.00 133.50 2npu n PRO 2062Ca 0.24 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.70 2npu n PRO 2062Cb 0.38 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.84 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 -0.22 0.00 -1.59 0.54 7.27 -1.26 -5.05 117.38 117.07 2npu n GLN 2063Ca 0.00 0.00 -0.01 0.00 0.07 0.00 0.00 57.00 57.06 2npu n GLN 2063Cb 0.00 0.00 0.01 0.00 2.41 0.00 0.00 30.24 32.66 2npu n GLN 2063CO 0.00 0.00 0.00 -2.37 0.07 0.00 0.00 177.06 174.76 2npu n THR 2064N -2.40 0.00 0.00 1.69 5.66 -1.26 -4.99 114.28 112.98 2npu n THR 2064Ca 0.00 -0.16 -0.02 0.00 -3.05 0.00 0.00 64.05 60.82 2npu n THR 2064Cb 0.00 0.17 0.24 0.00 -1.55 0.00 0.00 70.33 69.20 2npu n THR 2064CO 0.00 0.00 0.00 -0.07 -3.05 0.00 0.00 175.07 171.95 2npu h LEU 2065N 0.00 0.50 -1.50 1.09 3.38 -2.02 0.12 115.31 116.87 2npu h LEU 2065Ca -0.06 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.75 2npu h LEU 2065Cb 0.23 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.83 2npu h LEU 2065CO 0.08 0.66 0.01 0.11 0.09 0.00 0.00 178.44 179.38 2npu h LYS 2066N 0.48 0.33 0.00 1.13 1.57 -2.02 -1.04 116.57 117.01 2npu h LYS 2066Ca 0.09 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.82 2npu h LYS 2066Cb 0.50 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 32.75 2npu h LYS 2066CO 0.03 0.35 -0.69 1.49 -0.57 0.00 0.00 179.45 180.06 2npu h GLU 2067N 0.32 0.00 -0.34 3.15 4.57 -1.71 -3.31 114.58 117.26 2npu h GLU 2067Ca 0.08 0.00 -0.05 0.00 -1.18 0.00 0.00 59.36 58.20 2npu h GLU 2067Cb 0.21 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.78 2npu h GLU 2067CO 0.00 0.00 -0.02 1.15 -1.18 0.00 0.00 179.01 178.97 2npu h THR 2068N 0.00 1.20 -0.10 0.32 2.02 0.55 -1.98 112.91 114.92 2npu h THR 2068Ca 0.00 -0.82 -0.14 0.00 0.77 0.00 0.00 66.41 66.22 2npu h THR 2068Cb 0.99 0.97 -0.01 0.00 -1.74 0.00 0.00 68.15 68.36 2npu h THR 2068CO 0.00 0.28 -0.56 -1.28 0.37 0.00 0.00 175.52 174.33 2npu h SER 2069N 0.51 0.35 0.35 4.18 0.87 -1.59 -1.93 113.55 116.29 2npu h SER 2069Ca 0.11 -0.19 -0.02 0.00 -1.23 0.00 0.00 61.79 60.46 2npu h SER 2069Cb 0.35 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.21 2npu h SER 2069CO 0.01 0.84 -0.17 0.15 -0.53 0.00 0.00 176.83 177.13 2npu h PHE 2070N 0.24 -0.44 0.00 2.24 3.04 -1.50 1.49 116.94 122.01 2npu h PHE 2070Ca 0.00 -0.01 -0.02 0.00 3.98 0.00 0.00 57.97 61.92 2npu h PHE 2070Cb 1.06 0.14 -0.00 0.00 2.56 0.00 0.00 35.95 39.71 2npu h PHE 2070CO 0.03 -0.17 -0.11 -0.97 -2.02 0.00 0.00 178.31 175.07 2npu h ASN 2071N -0.64 0.00 0.11 0.41 -1.24 -1.43 -1.59 115.58 111.20 2npu h ASN 2071Ca -0.05 0.00 -0.20 0.00 0.71 0.00 0.00 56.30 56.76 2npu h ASN 2071Cb 0.46 0.00 0.02 0.00 0.73 0.00 0.00 38.32 39.53 2npu h ASN 2071CO 0.08 0.11 -0.85 1.56 -1.29 0.00 0.00 177.43 177.04 2npu h GLN 2072N 0.00 0.38 -0.65 6.67 4.20 -0.97 1.90 115.11 126.64 2npu h GLN 2072Ca -0.00 -0.55 0.09 0.00 0.06 0.00 0.00 58.65 58.25 2npu h GLN 2072Cb 0.20 0.19 -0.07 0.00 0.30 0.00 0.00 27.48 28.10 2npu h GLN 2072CO 0.01 1.23 0.29 0.00 -0.67 0.00 0.00 178.83 179.70 2npu h ALA 2073N 0.17 0.87 -0.00 3.87 0.00 0.27 -1.59 119.26 122.85 2npu h ALA 2073Ca -0.14 0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 2npu h ALA 2073Cb 1.62 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.41 2npu h ALA 2073CO 0.16 -0.12 -0.86 0.66 0.00 0.00 0.00 179.25 179.08 2npu n TYR 2074N -4.93 0.00 -0.29 0.00 4.01 -0.65 -4.43 117.16 110.86 2npu n TYR 2074Ca 0.10 0.00 0.08 0.00 -0.16 0.00 0.00 57.90 57.91 2npu n TYR 2074Cb 0.27 -0.02 0.19 0.00 -0.31 0.00 0.00 39.34 39.47 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 4.98 0.94 2.00 2.72 0.00 0.41 2.34 103.07 116.44 2npu h GLY 2075Ca 0.00 0.14 -0.06 0.00 0.00 0.00 0.00 47.33 47.41 2npu h GLY 2075CO 0.00 -0.35 -0.27 -0.09 0.00 0.00 0.00 176.54 175.82 2npu h ARG 2076N 0.07 0.00 0.00 4.80 2.43 -1.77 0.27 114.38 120.18 2npu h ARG 2076Ca 0.47 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.62 2npu h ARG 2076Cb 0.85 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 30.40 2npu h ARG 2076CO -0.76 0.27 -0.10 -0.44 -1.51 0.00 0.00 179.97 177.43 2npu h ASP 2077N 0.00 0.00 -0.86 -3.80 5.19 0.19 -1.12 116.42 116.02 2npu h ASP 2077Ca -0.00 -0.93 0.01 0.00 -0.62 0.00 0.00 57.03 55.49 2npu h ASP 2077Cb 0.58 0.00 -0.04 0.00 0.18 0.00 0.00 39.33 40.05 2npu h ASP 2077CO 0.04 1.02 0.57 -0.07 -3.12 0.00 0.00 179.24 177.67 2npu h LEU 2078N -1.00 0.97 -0.32 1.55 3.38 0.32 0.81 115.31 121.03 2npu h LEU 2078Ca -0.03 -0.02 -0.11 0.00 0.09 0.00 0.00 57.88 57.81 2npu h LEU 2078Cb 0.99 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 41.49 2npu h LEU 2078CO -0.02 0.70 -0.23 0.00 0.09 0.00 0.00 178.44 178.98 2npu h MET 2079N 1.15 0.73 0.43 1.13 -0.00 -0.57 0.50 114.93 118.30 2npu h MET 2079Ca 0.32 -0.35 -0.02 0.00 -0.00 0.00 0.00 59.70 59.65 2npu h MET 2079Cb -0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.48 2npu h MET 2079CO -0.07 0.96 -0.21 1.49 -0.00 0.00 0.00 176.91 179.08 2npu h GLU 2080N 0.49 -0.56 -0.87 -0.10 4.81 -0.68 -1.78 114.58 115.90 2npu h GLU 2080Ca 0.06 0.04 0.10 0.00 -0.13 0.00 0.00 59.36 59.43 2npu h GLU 2080Cb 0.79 0.13 -0.07 0.00 0.63 0.00 0.00 28.75 30.22 2npu h GLU 2080CO 0.06 -0.25 0.51 0.00 -0.73 0.00 0.00 179.01 178.60 2npu h ALA 2081N -0.59 1.25 -0.79 2.92 0.00 0.57 0.11 119.26 122.73 2npu h ALA 2081Ca -0.06 0.03 0.07 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2081Cb 0.57 -0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.14 2npu h ALA 2081CO 0.10 0.14 0.47 0.37 0.00 0.00 0.00 179.25 180.33 2npu h GLN 2082N 0.85 0.81 -0.60 0.00 5.75 -0.83 0.20 115.11 121.30 2npu h GLN 2082Ca 0.42 -0.05 -0.07 0.00 -0.15 0.00 0.00 58.65 58.80 2npu h GLN 2082Cb 0.37 -0.18 -0.02 0.00 1.07 0.00 0.00 27.48 28.71 2npu h GLN 2082CO -0.25 0.54 0.08 1.49 -2.65 0.00 0.00 178.83 178.05 2npu h GLU 2083N 0.84 0.97 -0.29 1.69 4.81 -0.11 -1.60 114.58 120.89 2npu h GLU 2083Ca 0.35 -0.25 -0.08 0.00 -0.13 0.00 0.00 59.36 59.25 2npu h GLU 2083Cb 0.21 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 2npu h GLU 2083CO -0.19 0.91 -0.16 -1.49 -0.73 0.00 0.00 179.01 177.34 2npu h TRP 2084N 0.92 0.56 0.57 0.92 4.06 0.13 -0.79 115.95 122.31 2npu h TRP 2084Ca 0.18 -0.10 -0.03 0.00 2.06 0.00 0.00 58.89 61.01 2npu h TRP 2084Cb 0.42 -0.15 0.01 0.00 -1.00 0.00 0.00 29.16 28.44 2npu h TRP 2084CO 0.03 0.66 -0.27 0.00 -3.56 0.00 0.00 178.44 175.29 2npu h ARG 2086N -0.80 0.24 -0.01 0.00 -0.00 -1.09 0.44 114.38 113.16 2npu h ARG 2086Ca -0.08 -0.01 -0.00 0.00 -0.50 0.00 0.00 59.98 59.39 2npu h ARG 2086Cb 0.60 -0.05 -0.00 0.00 0.00 0.00 0.00 29.97 30.52 2npu h ARG 2086CO 0.13 0.16 0.00 0.87 0.00 0.00 0.00 179.97 181.13 2npu h LYS 2087N 0.25 0.01 -0.04 0.04 1.57 -0.43 0.23 116.57 118.20 2npu h LYS 2087Ca 0.21 -0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.85 2npu h LYS 2087Cb 0.53 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.82 2npu h LYS 2087CO -0.04 0.08 -0.64 -0.92 -0.57 0.00 0.00 179.45 177.35 2npu h TYR 2088N -0.06 0.21 -0.37 -1.35 3.20 0.00 1.77 116.97 120.37 2npu h TYR 2088Ca 0.00 -0.08 -0.10 0.00 3.14 0.00 0.00 58.73 61.68 2npu h TYR 2088Cb 0.07 -0.03 -0.02 0.00 1.54 0.00 0.00 36.73 38.29 2npu h TYR 2088CO -0.05 0.75 -0.20 0.52 -1.64 0.00 0.00 178.16 177.54 2npu h MET 2089N 0.11 0.70 0.00 1.82 2.86 0.13 0.13 114.93 120.69 2npu h MET 2089Ca -0.01 -0.27 -0.11 0.00 -2.06 0.00 0.00 59.70 57.25 2npu h MET 2089Cb 1.15 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.75 2npu h MET 2089CO 0.09 0.85 -1.18 1.63 1.06 0.00 0.00 176.91 179.37 2npu n LYS 2090N -4.13 0.52 0.27 1.72 4.76 0.80 -4.68 118.16 117.42 2npu n LYS 2090Ca 0.00 0.35 -0.11 0.00 -2.87 0.00 0.00 58.31 55.69 2npu n LYS 2090Cb 0.41 -1.55 -0.05 0.00 -1.84 0.00 0.00 35.03 32.00 2npu n LYS 2090CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 2npu h SER 2091N -1.00 -0.59 0.00 4.39 0.87 0.26 -3.49 113.55 113.98 2npu h SER 2091Ca -0.17 0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.41 2npu h SER 2091Cb 1.01 0.15 0.00 0.00 -0.44 0.00 0.00 62.40 63.12 2npu h SER 2091CO -0.10 -0.37 0.00 0.61 -0.53 0.00 0.00 176.83 176.43 2npu n GLY 2092N -0.88 0.74 3.05 5.77 0.00 0.03 -4.97 105.19 108.93 2npu n GLY 2092Ca -0.09 -0.67 -0.11 0.00 0.00 0.00 0.00 46.02 45.15 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 -0.46 0.21 0.38 1.61 0.01 -1.26 -5.01 114.94 110.43 2npu s ASN 2093Ca 0.00 0.58 0.11 0.00 -0.71 0.00 0.00 52.86 52.83 2npu s ASN 2093Cb 0.00 0.99 0.88 0.00 0.41 0.00 0.00 41.25 43.53 2npu s ASN 2093CO 0.00 -0.26 1.91 0.58 -1.51 0.00 0.00 177.10 177.82 2npu h VAL 2094N 6.23 0.86 -0.43 1.60 2.07 -1.98 -0.61 116.25 123.99 2npu h VAL 2094Ca -0.16 -0.21 0.09 0.00 0.82 0.00 0.00 66.70 67.24 2npu h VAL 2094Cb 1.12 0.20 -0.09 0.00 -1.52 0.00 0.00 31.29 31.01 2npu h VAL 2094CO 0.17 0.11 -0.19 0.50 0.02 0.00 0.00 177.57 178.18 2npu h LYS 2095N 0.61 -0.10 -0.52 1.57 3.64 -1.98 1.57 116.57 121.35 2npu h LYS 2095Ca 0.39 0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.71 2npu h LYS 2095Cb 0.65 0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 32.47 2npu h LYS 2095CO -0.15 -0.07 0.08 -0.44 -2.27 0.00 0.00 179.45 176.60 2npu h ASP 2096N -0.11 0.78 -0.25 4.20 3.32 -1.48 -1.01 116.42 121.87 2npu h ASP 2096Ca 0.21 -0.16 -0.02 0.00 0.02 0.00 0.00 57.03 57.08 2npu h ASP 2096Cb 0.43 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.76 2npu h ASP 2096CO -0.50 0.80 0.09 0.25 -1.72 0.00 0.00 179.24 178.16 2npu h LEU 2097N 0.79 0.35 -0.75 1.55 5.85 0.23 -1.23 115.31 122.10 2npu h LEU 2097Ca 0.17 -0.18 0.03 0.00 0.84 0.00 0.00 57.88 58.73 2npu h LEU 2097Cb 0.36 -0.09 -0.05 0.00 0.37 0.00 0.00 40.66 41.26 2npu h LEU 2097CO 0.01 0.44 0.48 0.74 -0.34 0.00 0.00 178.44 179.77 2npu h THR 2098N 0.24 1.12 -0.59 1.05 2.02 0.25 -0.43 112.91 116.57 2npu h THR 2098Ca 0.08 -0.32 0.01 0.00 0.77 0.00 0.00 66.41 66.95 2npu h THR 2098Cb 0.21 0.09 -0.03 0.00 -1.74 0.00 0.00 68.15 66.68 2npu h THR 2098CO -0.00 0.17 0.39 1.56 0.37 0.00 0.00 175.52 178.00 2npu h GLN 2099N 0.95 0.76 -0.90 6.66 1.08 -0.90 0.30 115.11 123.07 2npu h GLN 2099Ca 0.30 -0.05 -0.02 0.00 -1.45 0.00 0.00 58.65 57.43 2npu h GLN 2099Cb -0.00 -0.17 -0.04 0.00 -0.05 0.00 0.00 27.48 27.21 2npu h GLN 2099CO -0.10 0.50 0.49 0.00 -0.95 0.00 0.00 178.83 178.77 2npu h ALA 2100N 1.22 1.17 -0.02 3.87 0.00 -0.53 0.33 119.26 125.30 2npu h ALA 2100Ca 0.22 -0.13 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 2npu h ALA 2100Cb -0.08 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.34 2npu h ALA 2100CO -0.05 0.67 -0.41 -1.49 0.00 0.00 0.00 179.25 177.96 2npu h TRP 2101N 1.26 0.05 0.02 0.00 4.06 -0.26 -1.16 115.95 119.92 2npu h TRP 2101Ca 0.32 -0.01 -0.00 0.00 2.06 0.00 0.00 58.89 61.25 2npu h TRP 2101Cb 0.03 -0.01 0.00 0.00 -1.00 0.00 0.00 29.16 28.18 2npu h TRP 2101CO 0.01 0.45 -0.01 0.22 -3.56 0.00 0.00 178.44 175.55 2npu h ASP 2102N 0.04 -0.02 -0.13 -3.49 1.82 0.13 -1.43 116.42 113.34 2npu h ASP 2102Ca 0.00 -0.50 0.04 0.00 -0.39 0.00 0.00 57.03 56.18 2npu h ASP 2102Cb 0.75 0.01 -0.04 0.00 0.68 0.00 0.00 39.33 40.72 2npu h ASP 2102CO 0.06 0.49 -0.14 -0.07 -1.61 0.00 0.00 179.24 177.97 2npu h LEU 2103N -0.54 -0.43 0.11 2.28 3.38 -0.24 -0.80 115.31 119.07 2npu h LEU 2103Ca -0.00 0.08 0.02 0.00 0.09 0.00 0.00 57.88 58.07 2npu h LEU 2103Cb 0.52 0.21 -0.04 0.00 0.09 0.00 0.00 40.66 41.43 2npu h LEU 2103CO 0.00 -0.18 -0.36 1.88 0.09 0.00 0.00 178.44 179.87 2npu h TYR 2104N -0.17 -0.99 -1.02 1.13 0.05 -1.24 -1.02 116.97 113.71 2npu h TYR 2104Ca 0.09 0.02 0.25 0.00 0.05 0.00 0.00 58.73 59.14 2npu h TYR 2104Cb 0.30 0.42 -0.10 0.00 1.01 0.00 0.00 36.73 38.37 2npu h TYR 2104CO -0.26 -0.46 0.65 -0.92 -1.05 0.00 0.00 178.16 176.12 2npu h TYR 2105N -0.58 0.74 -0.09 4.88 5.03 -0.88 1.33 116.97 127.39 2npu h TYR 2105Ca 0.03 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.37 2npu h TYR 2105Cb 0.62 -0.22 -0.00 0.00 1.55 0.00 0.00 36.73 38.68 2npu h TYR 2105CO -0.32 0.09 0.06 1.25 -1.32 0.00 0.00 178.16 177.92 2npu h HIS 2106N 0.47 0.12 -0.04 -3.82 2.76 0.15 1.69 115.15 116.48 2npu h HIS 2106Ca 0.59 0.00 -0.03 0.00 -2.20 0.00 0.00 60.37 58.73 2npu h HIS 2106Cb 1.36 -0.04 0.00 0.00 1.55 0.00 0.00 27.41 30.28 2npu h HIS 2106CO -0.00 0.10 -0.10 -0.39 -1.30 0.00 0.00 177.93 176.23 2npu h VAL 2107N 0.11 1.46 0.00 5.26 -1.51 -0.05 -0.99 116.25 120.53 2npu h VAL 2107Ca 0.03 -1.51 -0.01 0.00 -1.23 0.00 0.00 66.70 63.99 2npu h VAL 2107Cb 0.01 2.37 -0.00 0.00 -2.13 0.00 0.00 31.29 31.53 2npu h VAL 2107CO -0.01 0.41 -0.05 -0.26 -1.23 0.00 0.00 177.57 176.43 2npu h PHE 2108N -0.42 0.00 0.07 5.19 -1.00 0.17 -1.37 116.94 119.58 2npu h PHE 2108Ca -0.00 0.00 -0.28 0.00 2.81 0.00 0.00 57.97 60.49 2npu h PHE 2108Cb 0.72 0.00 0.02 0.00 3.61 0.00 0.00 35.95 40.30 2npu h PHE 2108CO 0.13 0.05 -1.16 -0.09 -1.61 0.00 0.00 178.31 175.63 2npu h ARG 2109N 0.00 0.62 0.14 1.51 9.65 0.26 -3.29 114.38 123.27 2npu h ARG 2109Ca -0.00 -0.76 -0.01 0.00 -1.10 0.00 0.00 59.98 58.11 2npu h ARG 2109Cb 0.09 0.24 0.00 0.00 -1.39 0.00 0.00 29.97 28.91 2npu h ARG 2109CO 0.01 1.34 -0.07 0.00 2.80 0.00 0.00 179.97 184.04 2npu h ARG 2110N 0.30 -0.19 -1.04 0.20 2.47 -0.37 1.23 114.38 116.99 2npu h ARG 2110Ca -0.16 0.01 0.30 0.00 -1.26 0.00 0.00 59.98 58.87 2npu h ARG 2110Cb 1.82 0.04 -0.04 0.00 -1.65 0.00 0.00 29.97 30.15 2npu h ARG 2110CO 0.22 -0.11 0.89 -0.84 0.56 0.00 0.00 179.97 180.69 2npu h ILE 2111N -0.21 0.27 0.00 2.04 3.07 -1.37 0.42 117.51 121.72 2npu h ILE 2111Ca -0.02 0.00 -0.31 0.00 1.55 0.00 0.00 64.86 66.08 2npu h ILE 2111Cb 0.16 0.34 -0.05 0.00 -0.27 0.00 0.00 36.82 37.01 2npu h ILE 2111CO 0.03 0.00 -1.71 -1.54 -1.05 0.00 0.00 178.15 173.88 2npu n SER 2112N -3.83 1.90 -0.70 2.16 3.41 -0.49 -4.15 113.62 111.92 2npu n SER 2112Ca 0.22 0.40 0.53 0.00 -0.26 0.00 0.00 58.87 59.76 2npu n SER 2112Cb 1.23 -0.90 0.82 0.00 -0.26 0.00 0.00 64.21 65.10 2npu n SER 2112CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 2npu h LYS 2113N -1.00 0.00 0.00 4.33 1.63 0.35 -3.49 116.57 118.39 2npu h LYS 2113Ca -0.46 -0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.34 2npu h LYS 2113Cb 1.39 -0.00 0.00 0.00 -0.60 0.00 0.00 32.23 33.02 2npu h LYS 2113CO -0.28 0.00 0.00 0.94 -3.45 0.00 0.00 179.45 176.66