#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 0.97 -0.23 0.03 4.71 -1.26 -5.08 120.64 119.78 2npu n GLU 2015Ca 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 57.16 57.08 2npu n GLU 2015Cb 0.00 -1.43 0.00 0.00 -1.01 0.00 0.00 31.44 29.00 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 2npu n LEU 2016N -2.40 0.00 0.00 -4.62 4.77 -1.26 -5.00 117.00 108.49 2npu n LEU 2016Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.81 2npu n LEU 2016Cb 0.79 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.88 2npu n LEU 2016CO 0.36 0.00 0.09 -0.38 -1.33 0.00 0.00 177.39 176.13 2npu n ILE 2017N 0.00 0.00 -3.13 -0.08 -0.00 -1.26 -3.62 119.36 111.26 2npu n ILE 2017Ca 0.00 0.68 -0.44 0.00 -0.00 0.00 0.00 62.75 62.99 2npu n ILE 2017Cb 0.00 -1.35 0.01 0.00 -0.00 0.00 0.00 39.64 38.30 2npu n ILE 2017CO 0.00 0.00 0.00 -1.14 -0.00 0.00 0.00 176.55 175.41 2npu n ARG 2018N -0.30 4.13 -1.64 0.38 0.00 -1.26 -5.03 116.66 112.94 2npu n ARG 2018Ca 0.00 -4.52 -0.45 0.00 -0.00 0.00 0.00 57.85 52.87 2npu n ARG 2018Cb 0.00 -2.52 -0.03 0.00 0.00 0.00 0.00 32.46 29.91 2npu n ARG 2018CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.63 179.18 2npu n VAL 2019N 1.80 1.13 0.11 5.15 3.14 -1.24 -4.87 118.33 123.54 2npu n VAL 2019Ca 0.25 -0.28 -0.04 0.00 -2.96 0.00 0.00 64.34 61.32 2npu n VAL 2019Cb 0.35 -1.29 0.07 0.00 -1.06 0.00 0.00 33.84 31.91 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 3.66 0.01 -3.91 1.45 0.13 -1.95 -3.39 132.00 128.00 2npu h PRO 2020Ca -0.44 -0.01 -0.78 0.00 -0.87 0.00 0.00 66.00 63.90 2npu h PRO 2020Cb 1.30 0.00 -0.26 0.00 0.13 0.00 0.00 31.00 32.18 2npu h PRO 2020CO 0.72 0.76 -0.01 0.96 -0.23 0.00 0.00 178.00 180.20 2npu s ILE 2021N -3.31 5.45 0.00 -3.56 -0.00 -1.26 -4.40 121.20 114.12 2npu s ILE 2021Ca -0.01 -2.18 0.00 0.00 -0.00 0.00 0.00 60.65 58.46 2npu s ILE 2021Cb 0.12 -4.40 0.00 0.00 -0.00 0.00 0.00 42.46 38.17 2npu s ILE 2021CO 0.78 -0.98 0.00 -0.11 -0.00 0.00 0.00 174.94 174.64 2npu n LEU 2022N 4.35 0.00 0.03 0.37 -0.00 -1.26 -4.90 117.00 115.60 2npu n LEU 2022Ca 0.05 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 55.93 2npu n LEU 2022Cb 0.45 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 43.78 2npu n LEU 2022CO 0.39 0.00 0.68 -0.50 -0.00 0.00 0.00 177.39 177.96 2npu h TRP 2023N 0.00 -0.08 -0.33 1.96 4.06 -1.92 -2.12 115.95 117.53 2npu h TRP 2023Ca 0.00 -0.00 0.10 0.00 2.06 0.00 0.00 58.89 61.04 2npu h TRP 2023Cb 0.00 0.03 -0.01 0.00 -1.00 0.00 0.00 29.16 28.17 2npu h TRP 2023CO 0.00 0.25 0.71 0.45 -3.56 0.00 0.00 178.44 176.29 2npu h HIS 2024N -0.42 0.00 -0.03 0.49 3.86 -1.93 1.94 115.15 119.08 2npu h HIS 2024Ca -0.01 0.00 -0.21 0.00 -1.16 0.00 0.00 60.37 58.99 2npu h HIS 2024Cb 0.37 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.83 2npu h HIS 2024CO 0.04 0.00 -0.86 1.49 0.86 0.00 0.00 177.93 179.46 2npu h GLU 2025N 0.00 0.38 -0.03 2.45 4.81 -1.59 -1.46 114.58 119.14 2npu h GLU 2025Ca 0.16 -0.37 -0.14 0.00 -0.13 0.00 0.00 59.36 58.88 2npu h GLU 2025Cb 1.57 0.10 -0.01 0.00 0.63 0.00 0.00 28.75 31.04 2npu h GLU 2025CO -0.00 1.04 -0.60 0.00 -0.73 0.00 0.00 179.01 178.72 2npu h MET 2026N 0.23 0.12 0.04 1.92 -0.00 0.31 -0.78 114.93 116.77 2npu h MET 2026Ca -0.06 -0.08 -0.00 0.00 -0.00 0.00 0.00 59.70 59.56 2npu h MET 2026Cb 1.47 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 33.09 2npu h MET 2026CO 0.15 0.69 -0.02 -1.49 -0.00 0.00 0.00 176.91 176.23 2npu h TRP 2027N 0.09 -0.05 0.15 -0.10 4.06 -1.35 1.12 115.95 119.86 2npu h TRP 2027Ca -0.01 -0.00 0.02 0.00 2.06 0.00 0.00 58.89 60.96 2npu h TRP 2027Cb 1.09 0.02 -0.04 0.00 -1.00 0.00 0.00 29.16 29.22 2npu h TRP 2027CO 0.01 0.59 -0.33 1.25 -3.56 0.00 0.00 178.44 176.40 2npu h HIS 2028N -0.77 -0.91 -0.30 0.49 -0.00 -1.27 0.48 115.15 112.87 2npu h HIS 2028Ca -0.01 0.02 -0.14 0.00 -0.00 0.00 0.00 60.37 60.25 2npu h HIS 2028Cb 0.66 0.38 -0.01 0.00 -0.00 0.00 0.00 27.41 28.45 2npu h HIS 2028CO 0.16 -0.44 -0.38 1.05 -0.00 0.00 0.00 177.93 178.31 2npu h GLU 2029N -0.58 0.69 0.36 5.26 4.11 -1.23 -0.10 114.58 123.10 2npu h GLU 2029Ca 0.02 -0.35 -0.02 0.00 0.07 0.00 0.00 59.36 59.09 2npu h GLU 2029Cb 0.60 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.84 2npu h GLU 2029CO -0.18 0.96 -0.24 0.78 0.07 0.00 0.00 179.01 180.39 2npu h GLY 2030N 0.97 -0.85 1.67 1.06 0.00 0.19 -1.04 103.07 105.06 2npu h GLY 2030Ca 0.05 0.36 -0.00 0.00 0.00 0.00 0.00 47.33 47.74 2npu h GLY 2030CO 0.08 -0.29 0.19 -2.00 0.00 0.00 0.00 176.54 174.53 2npu h LEU 2031N -0.58 0.39 -0.52 3.11 5.85 -0.13 -0.20 115.31 123.24 2npu h LEU 2031Ca -0.05 -0.02 0.09 0.00 0.84 0.00 0.00 57.88 58.75 2npu h LEU 2031Cb 0.47 -0.10 -0.07 0.00 0.37 0.00 0.00 40.66 41.33 2npu h LEU 2031CO 0.03 0.31 0.10 -0.33 -0.34 0.00 0.00 178.44 178.21 2npu h GLU 2032N 0.46 0.23 0.03 1.25 4.39 -0.67 1.20 114.58 121.45 2npu h GLU 2032Ca 0.12 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.81 2npu h GLU 2032Cb -0.01 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.59 2npu h GLU 2032CO -0.02 0.15 -0.01 1.49 -1.16 0.00 0.00 179.01 179.45 2npu h GLU 2033N 0.23 -0.03 -0.69 2.33 4.81 -0.42 -0.89 114.58 119.91 2npu h GLU 2033Ca 0.26 0.00 0.13 0.00 -0.13 0.00 0.00 59.36 59.63 2npu h GLU 2033Cb 0.36 0.01 -0.09 0.00 0.63 0.00 0.00 28.75 29.66 2npu h GLU 2033CO -0.35 0.65 0.21 0.00 -0.73 0.00 0.00 179.01 178.80 2npu h ALA 2034N 0.09 0.90 -0.08 2.92 0.00 -0.76 0.25 119.26 122.58 2npu h ALA 2034Ca -0.00 0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 2npu h ALA 2034Cb 0.70 0.15 -0.00 0.00 0.00 0.00 0.00 17.79 18.64 2npu h ALA 2034CO 0.01 -0.27 -0.00 0.66 0.00 0.00 0.00 179.25 179.64 2npu h SER 2035N 0.34 0.14 -0.51 0.00 4.64 0.14 0.57 113.55 118.87 2npu h SER 2035Ca 0.38 -0.31 0.10 0.00 -0.47 0.00 0.00 61.79 61.48 2npu h SER 2035Cb 0.58 -0.04 -0.09 0.00 -0.31 0.00 0.00 62.40 62.54 2npu h SER 2035CO -0.42 0.42 -0.08 -0.09 -0.87 0.00 0.00 176.83 175.79 2npu h ARG 2036N -0.14 0.04 -0.30 4.77 9.65 0.27 0.55 114.38 129.22 2npu h ARG 2036Ca 0.02 -0.00 -0.17 0.00 -1.10 0.00 0.00 59.98 58.73 2npu h ARG 2036Cb 0.35 -0.01 -0.00 0.00 -1.39 0.00 0.00 29.97 28.92 2npu h ARG 2036CO 0.00 0.03 -0.48 1.37 2.80 0.00 0.00 179.97 183.69 2npu h LEU 2037N 0.04 0.94 0.14 3.80 8.10 -0.49 0.25 115.31 128.08 2npu h LEU 2037Ca 0.25 -0.52 0.02 0.00 0.11 0.00 0.00 57.88 57.74 2npu h LEU 2037Cb 0.38 -0.27 -0.04 0.00 -0.44 0.00 0.00 40.66 40.30 2npu h LEU 2037CO -0.49 1.27 -0.35 0.22 -4.11 0.00 0.00 178.44 174.99 2npu h TYR 2038N 0.63 -0.96 0.00 0.17 3.20 0.18 -2.23 116.97 117.96 2npu h TYR 2038Ca 0.02 0.02 -0.13 0.00 3.14 0.00 0.00 58.73 61.78 2npu h TYR 2038Cb 1.08 0.40 -0.02 0.00 1.54 0.00 0.00 36.73 39.74 2npu h TYR 2038CO 0.07 -0.46 -0.62 0.74 -1.64 0.00 0.00 178.16 176.25 2npu h PHE 2039N -0.59 0.00 -0.01 -3.82 -1.00 -0.02 -0.17 116.94 111.33 2npu h PHE 2039Ca 0.02 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.81 2npu h PHE 2039Cb 0.61 0.00 -0.00 0.00 3.61 0.00 0.00 35.95 40.17 2npu h PHE 2039CO -0.30 0.62 -0.03 0.78 -1.61 0.00 0.00 178.31 177.77 2npu h GLY 2040N 2.05 -1.73 -5.22 -1.45 0.00 0.10 -3.35 103.07 93.47 2npu h GLY 2040Ca -0.01 0.75 -0.43 0.00 0.00 0.00 0.00 47.33 47.65 2npu h GLY 2040CO 0.08 -0.65 -1.12 -1.84 0.00 0.00 0.00 176.54 173.02 2npu n GLU 2041N -2.78 1.47 -3.48 4.80 0.28 -1.02 -4.95 120.64 114.96 2npu n GLU 2041Ca -0.00 -3.51 -0.28 0.00 -0.16 0.00 0.00 57.16 53.21 2npu n GLU 2041Cb 0.02 -1.53 -0.05 0.00 1.43 0.00 0.00 31.44 31.31 2npu n GLU 2041CO 0.00 0.00 0.00 -2.13 -0.16 0.00 0.00 177.13 174.84 2npu n ARG 2042N -0.03 -0.89 -3.53 3.44 3.00 -0.09 -4.79 116.66 113.77 2npu n ARG 2042Ca 0.18 0.09 -0.41 0.00 -0.00 0.00 0.00 57.85 57.71 2npu n ARG 2042Cb 0.74 -3.21 -0.06 0.00 0.00 0.00 0.00 32.46 29.93 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 -2.47 6.09 0.08 6.15 -0.87 -1.15 -4.85 114.94 117.92 2npu s ASN 2043Ca 0.54 -3.03 0.19 0.00 -1.57 0.00 0.00 52.86 48.99 2npu s ASN 2043Cb -0.31 -2.02 0.80 0.00 -0.02 0.00 0.00 41.25 39.70 2npu s ASN 2043CO 0.66 -0.40 1.60 1.33 -2.57 0.00 0.00 177.10 177.73 2npu n VAL 2044N 3.36 0.80 -0.17 1.60 0.24 -1.26 -3.18 118.33 119.73 2npu n VAL 2044Ca 0.14 0.18 -0.03 0.00 -2.04 0.00 0.00 64.34 62.59 2npu n VAL 2044Cb 0.41 -0.95 0.04 0.00 -1.47 0.00 0.00 33.84 31.87 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 -0.02 -0.32 7.34 5.09 -1.95 -0.09 116.57 126.63 2npu h LYS 2045Ca 0.00 0.00 0.06 0.00 0.09 0.00 0.00 60.65 60.80 2npu h LYS 2045Cb 0.34 0.00 -0.06 0.00 0.10 0.00 0.00 32.23 32.61 2npu h LYS 2045CO 0.00 -0.01 -0.08 0.78 -2.09 0.00 0.00 179.45 178.05 2npu h GLY 2046N -0.02 0.22 0.18 0.07 0.00 -1.91 -1.67 103.07 99.94 2npu h GLY 2046Ca 0.25 0.11 0.03 0.00 0.00 0.00 0.00 47.33 47.72 2npu h GLY 2046CO -0.55 -0.12 -0.40 1.98 0.00 0.00 0.00 176.54 177.45 2npu h MET 2047N -0.01 -0.53 -0.93 4.80 1.85 -1.27 0.44 114.93 119.29 2npu h MET 2047Ca 0.15 0.04 0.21 0.00 -0.61 0.00 0.00 59.70 59.49 2npu h MET 2047Cb 0.24 0.12 -0.12 0.00 0.43 0.00 0.00 31.60 32.27 2npu h MET 2047CO -0.33 -0.35 0.48 0.74 -0.40 0.00 0.00 176.91 177.05 2npu h PHE 2048N -0.55 0.82 0.00 1.39 0.04 -0.78 1.40 116.94 119.26 2npu h PHE 2048Ca 0.05 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.86 2npu h PHE 2048Cb 0.63 -0.22 0.00 0.00 2.20 0.00 0.00 35.95 38.57 2npu h PHE 2048CO -0.41 0.06 0.00 0.93 -0.60 0.00 0.00 178.31 178.29 2npu h GLU 2049N 0.53 0.00 0.11 1.51 5.08 -0.28 0.30 114.58 121.83 2npu h GLU 2049Ca 0.57 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.66 2npu h GLU 2049Cb 1.01 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.26 2npu h GLU 2049CO -0.47 0.00 -1.36 0.28 -1.00 0.00 0.00 179.01 176.47 2npu h VAL 2050N 0.00 1.07 0.04 3.13 2.07 0.61 -3.34 116.25 119.82 2npu h VAL 2050Ca 0.00 -2.41 -0.16 0.00 0.82 0.00 0.00 66.70 64.95 2npu h VAL 2050Cb 0.67 2.75 0.02 0.00 -1.52 0.00 0.00 31.29 33.20 2npu h VAL 2050CO 0.00 0.70 -0.67 -0.07 0.02 0.00 0.00 177.57 177.55 2npu h LEU 2051N -0.32 0.52 -0.84 2.57 3.38 0.38 -2.28 115.31 118.72 2npu h LEU 2051Ca -0.29 -0.81 0.12 0.00 0.09 0.00 0.00 57.88 56.99 2npu h LEU 2051Cb 1.74 -0.16 -0.13 0.00 0.09 0.00 0.00 40.66 42.20 2npu h LEU 2051CO 0.06 1.27 -0.34 -0.62 0.09 0.00 0.00 178.44 178.90 2npu n GLU 2052N -4.19 -0.21 -0.02 1.13 4.71 0.10 0.26 120.64 122.42 2npu n GLU 2052Ca -0.11 1.29 -0.12 0.00 -0.01 0.00 0.00 57.16 58.21 2npu n GLU 2052Cb 0.72 -1.92 -0.10 0.00 -1.01 0.00 0.00 31.44 29.13 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 -0.38 3.49 0.13 -1.68 -0.64 132.00 132.86 2npu h PRO 2053Ca 0.28 0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.48 2npu h PRO 2053Cb 0.49 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.54 2npu h PRO 2053CO -0.83 0.57 -0.37 -0.07 -0.23 0.00 0.00 178.00 177.06 2npu h LEU 2054N -0.82 -1.23 0.32 1.56 4.07 -0.48 2.01 115.31 120.73 2npu h LEU 2054Ca -0.01 0.20 -0.02 0.00 0.08 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.66 0.55 0.00 0.00 1.08 0.00 0.00 40.66 42.96 2npu h LEU 2054CO 0.01 -0.35 -0.15 0.45 -1.08 0.00 0.00 178.44 177.32 2npu h HIS 2055N -0.30 -0.40 -0.38 1.13 3.86 0.34 -1.93 115.15 117.47 2npu h HIS 2055Ca 0.15 -0.01 0.08 0.00 -1.16 0.00 0.00 60.37 59.43 2npu h HIS 2055Cb 0.56 0.13 -0.08 0.00 1.06 0.00 0.00 27.41 29.08 2npu h HIS 2055CO -0.57 -0.21 -0.19 0.00 0.86 0.00 0.00 177.93 177.82 2npu h ALA 2056N 0.19 0.10 -1.00 2.45 0.00 -0.10 0.18 119.26 121.08 2npu h ALA 2056Ca -0.04 0.14 0.22 0.00 0.00 0.00 0.00 54.91 55.22 2npu h ALA 2056Cb 0.36 0.45 -0.10 0.00 0.00 0.00 0.00 17.79 18.50 2npu h ALA 2056CO 0.07 -0.56 0.62 1.98 0.00 0.00 0.00 179.25 181.37 2npu h MET 2057N -0.12 0.59 -0.13 0.00 -1.53 0.34 0.55 114.93 114.64 2npu h MET 2057Ca 0.19 -0.04 -0.09 0.00 -3.44 0.00 0.00 59.70 56.32 2npu h MET 2057Cb 0.41 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.31 2npu h MET 2057CO -0.45 0.39 -0.33 0.52 0.14 0.00 0.00 176.91 177.18 2npu h MET 2058N 0.61 0.25 0.07 0.39 2.86 0.12 1.81 114.93 121.04 2npu h MET 2058Ca 0.58 -0.10 -0.00 0.00 -2.06 0.00 0.00 59.70 58.11 2npu h MET 2058Cb 1.11 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.76 2npu h MET 2058CO -0.35 0.56 -0.03 0.93 1.06 0.00 0.00 176.91 179.08 2npu h GLU 2059N 0.22 -0.09 0.00 1.72 4.39 0.10 -3.27 114.58 117.65 2npu h GLU 2059Ca 0.03 0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.73 2npu h GLU 2059Cb 0.70 0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.37 2npu h GLU 2059CO 0.05 -0.06 0.00 0.07 -1.16 0.00 0.00 179.01 177.91 2npu h ARG 2060N -0.59 0.00 -2.92 2.33 0.11 -0.63 -3.32 114.38 109.36 2npu h ARG 2060Ca -0.01 0.00 -0.63 0.00 0.10 0.00 0.00 59.98 59.44 2npu h ARG 2060Cb 0.07 0.00 -0.41 0.00 1.11 0.00 0.00 29.97 30.74 2npu h ARG 2060CO 0.02 0.00 -0.50 0.41 0.10 0.00 0.00 179.97 179.99 2npu n GLY 2061N 0.05 4.22 0.00 0.08 0.00 0.61 -5.03 105.19 105.13 2npu n GLY 2061Ca 0.01 -2.64 0.00 0.00 0.00 0.00 0.00 46.02 43.39 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 1.75 0.70 0.09 1.61 -0.04 -1.23 -4.10 135.00 133.78 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 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 2npu n PRO 2062CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 2npu n GLN 2063N -0.25 0.00 -3.84 0.54 7.27 -1.26 -5.05 117.38 114.79 2npu n GLN 2063Ca 0.00 0.00 0.03 0.00 0.07 0.00 0.00 57.00 57.10 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 -0.08 0.07 0.00 0.00 177.06 177.05 2npu s THR 2064N -1.54 0.00 0.54 1.69 -1.32 -1.26 -4.95 115.64 108.79 2npu s THR 2064Ca 0.00 -0.10 0.25 0.00 -1.21 0.00 0.00 61.69 60.63 2npu s THR 2064Cb 0.00 -2.59 0.39 0.00 -1.51 0.00 0.00 72.50 68.79 2npu s THR 2064CO 0.00 0.00 2.01 -0.07 -2.21 0.00 0.00 174.62 174.35 2npu h LEU 2065N 2.00 0.00 -0.57 9.08 3.38 -2.02 0.73 115.31 127.91 2npu h LEU 2065Ca -0.25 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.60 2npu h LEU 2065Cb 1.19 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.92 2npu h LEU 2065CO 0.30 0.00 -0.08 0.11 0.09 0.00 0.00 178.44 178.86 2npu h LYS 2066N 0.00 1.06 0.00 1.13 1.57 -2.03 -2.66 116.57 115.64 2npu h LYS 2066Ca 0.22 -0.38 -0.02 0.00 -1.87 0.00 0.00 60.65 58.60 2npu h LYS 2066Cb 0.92 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 33.15 2npu h LYS 2066CO -0.00 1.08 -0.36 1.49 -0.57 0.00 0.00 179.45 181.09 2npu h GLU 2067N 0.94 0.00 -0.48 3.15 4.22 -0.75 -3.26 114.58 118.40 2npu h GLU 2067Ca 0.15 0.00 0.14 0.00 0.08 0.00 0.00 59.36 59.73 2npu h GLU 2067Cb 0.66 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.89 2npu h GLU 2067CO 0.05 0.05 0.38 1.15 -2.18 0.00 0.00 179.01 178.46 2npu h THR 2068N 0.00 0.62 -0.18 0.32 2.02 0.62 0.30 112.91 116.61 2npu h THR 2068Ca -0.01 0.00 -0.18 0.00 0.77 0.00 0.00 66.41 67.00 2npu h THR 2068Cb 1.05 0.72 -0.00 0.00 -1.74 0.00 0.00 68.15 68.18 2npu h THR 2068CO 0.01 0.00 -0.62 0.28 0.37 0.00 0.00 175.52 175.56 2npu h SER 2069N 0.00 0.69 0.03 4.18 0.02 -1.60 -1.19 113.55 115.68 2npu h SER 2069Ca 0.23 -0.40 -0.00 0.00 -0.84 0.00 0.00 61.79 60.78 2npu h SER 2069Cb 0.99 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.33 2npu h SER 2069CO -0.00 1.14 -0.02 0.15 -1.14 0.00 0.00 176.83 176.96 2npu h PHE 2070N 0.45 -0.04 0.00 3.45 3.04 -0.63 1.39 116.94 124.60 2npu h PHE 2070Ca -0.01 -0.00 -0.05 0.00 3.98 0.00 0.00 57.97 61.89 2npu h PHE 2070Cb 1.19 0.01 -0.01 0.00 2.56 0.00 0.00 35.95 39.71 2npu h PHE 2070CO 0.05 0.20 -0.23 -0.97 -2.02 0.00 0.00 178.31 175.35 2npu h ASN 2071N -0.28 0.00 0.03 0.41 -1.24 -1.38 -2.46 115.58 110.66 2npu h ASN 2071Ca -0.00 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.00 2npu h ASN 2071Cb 0.26 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.31 2npu h ASN 2071CO 0.01 0.23 -0.02 1.56 -1.29 0.00 0.00 177.43 177.93 2npu h GLN 2072N 0.00 -0.04 -0.87 6.67 4.20 -0.87 1.65 115.11 125.85 2npu h GLN 2072Ca -0.00 0.00 0.19 0.00 0.06 0.00 0.00 58.65 58.90 2npu h GLN 2072Cb 0.44 0.01 -0.16 0.00 0.30 0.00 0.00 27.48 28.07 2npu h GLN 2072CO 0.03 0.52 -0.13 0.00 -0.67 0.00 0.00 178.83 178.58 2npu h ALA 2073N -0.36 0.71 0.00 3.87 0.00 0.20 0.45 119.26 124.12 2npu h ALA 2073Ca -0.00 0.32 0.00 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2073Cb 0.59 0.60 0.00 0.00 0.00 0.00 0.00 17.79 18.98 2npu h ALA 2073CO 0.01 -0.43 -1.11 0.66 0.00 0.00 0.00 179.25 178.37 2npu n TYR 2074N -5.51 0.32 -0.32 0.00 4.01 -0.94 -4.37 117.16 110.36 2npu n TYR 2074Ca 0.15 0.09 0.06 0.00 -0.16 0.00 0.00 57.90 58.04 2npu n TYR 2074Cb 0.50 -0.50 0.14 0.00 -0.31 0.00 0.00 39.34 39.17 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 1.34 -1.46 0.09 2.72 0.00 0.56 0.20 105.19 108.64 2npu n GLY 2075Ca 0.01 0.94 -0.15 0.00 0.00 0.00 0.00 46.02 46.82 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 0.14 0.09 1.61 9.65 -1.75 -2.43 114.38 121.68 2npu h ARG 2076Ca 0.44 -0.14 0.02 0.00 -1.10 0.00 0.00 59.98 59.19 2npu h ARG 2076Cb 0.69 0.04 -0.05 0.00 -1.39 0.00 0.00 29.97 29.26 2npu h ARG 2076CO -0.90 0.87 -0.48 -0.44 2.80 0.00 0.00 179.97 181.82 2npu h ASP 2077N -0.54 -1.43 -0.86 -3.80 5.19 -0.59 0.16 116.42 114.55 2npu h ASP 2077Ca -0.02 0.16 0.14 0.00 -0.62 0.00 0.00 57.03 56.69 2npu h ASP 2077Cb 0.93 0.54 -0.09 0.00 0.18 0.00 0.00 39.33 40.89 2npu h ASP 2077CO 0.04 -0.52 0.46 -0.07 -3.12 0.00 0.00 179.24 176.03 2npu h LEU 2078N -0.69 0.58 -0.65 1.55 3.38 0.21 0.90 115.31 120.59 2npu h LEU 2078Ca 0.02 0.09 0.07 0.00 0.09 0.00 0.00 57.88 58.14 2npu h LEU 2078Cb 0.72 -0.01 -0.06 0.00 0.09 0.00 0.00 40.66 41.40 2npu h LEU 2078CO -0.29 0.25 0.33 0.24 0.09 0.00 0.00 178.44 179.07 2npu h MET 2079N 0.66 0.59 0.49 1.13 2.86 -0.56 0.64 114.93 120.74 2npu h MET 2079Ca 0.46 -0.04 -0.02 0.00 -2.06 0.00 0.00 59.70 58.04 2npu h MET 2079Cb 0.63 -0.13 0.00 0.00 0.06 0.00 0.00 31.60 32.16 2npu h MET 2079CO -0.35 0.39 -0.24 1.49 1.06 0.00 0.00 176.91 179.27 2npu h GLU 2080N 0.61 -0.64 -0.90 1.72 4.81 0.14 -1.20 114.58 119.12 2npu h GLU 2080Ca 0.30 0.04 0.15 0.00 -0.13 0.00 0.00 59.36 59.72 2npu h GLU 2080Cb 0.24 0.14 -0.10 0.00 0.63 0.00 0.00 28.75 29.67 2npu h GLU 2080CO -0.21 -0.33 0.50 0.00 -0.73 0.00 0.00 179.01 178.24 2npu h ALA 2081N -0.69 1.39 -0.67 2.92 0.00 -0.73 0.15 119.26 121.64 2npu h ALA 2081Ca -0.07 0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.93 2npu h ALA 2081Cb 0.60 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.30 2npu h ALA 2081CO 0.11 -0.04 0.44 0.37 0.00 0.00 0.00 179.25 180.14 2npu h GLN 2082N 0.71 0.87 -0.56 0.00 5.75 0.38 0.52 115.11 122.76 2npu h GLN 2082Ca 0.49 -0.05 -0.02 0.00 -0.15 0.00 0.00 58.65 58.92 2npu h GLN 2082Cb 0.68 -0.20 -0.03 0.00 1.07 0.00 0.00 27.48 29.01 2npu h GLN 2082CO -0.35 0.57 0.29 1.49 -2.65 0.00 0.00 178.83 178.18 2npu h GLU 2083N 0.89 0.78 -0.12 1.69 4.81 0.51 -0.52 114.58 122.63 2npu h GLU 2083Ca 0.25 -0.09 -0.13 0.00 -0.13 0.00 0.00 59.36 59.26 2npu h GLU 2083Cb -0.08 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.13 2npu h GLU 2083CO -0.07 0.59 -0.50 -1.49 -0.73 0.00 0.00 179.01 176.82 2npu h TRP 2084N 0.79 0.38 -0.18 0.92 4.06 -0.20 -1.39 115.95 120.33 2npu h TRP 2084Ca 0.20 -0.12 -0.00 0.00 2.06 0.00 0.00 58.89 61.02 2npu h TRP 2084Cb 0.05 -0.08 -0.01 0.00 -1.00 0.00 0.00 29.16 28.13 2npu h TRP 2084CO 0.01 0.75 0.11 0.00 -3.56 0.00 0.00 178.44 175.74 2npu h ARG 2086N 0.20 0.81 -0.76 0.00 3.08 -1.06 0.36 114.38 117.01 2npu h ARG 2086Ca 0.06 -0.10 0.12 0.00 0.07 0.00 0.00 59.98 60.13 2npu h ARG 2086Cb 0.04 -0.15 -0.08 0.00 0.08 0.00 0.00 29.97 29.85 2npu h ARG 2086CO -0.01 0.63 0.36 0.87 -1.07 0.00 0.00 179.97 180.75 2npu h LYS 2087N 0.78 0.55 0.11 0.04 1.57 -0.84 -0.25 116.57 118.53 2npu h LYS 2087Ca 0.20 -0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.94 2npu h LYS 2087Cb 0.07 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.25 2npu h LYS 2087CO -0.03 0.36 -0.05 -0.92 -0.57 0.00 0.00 179.45 178.24 2npu h TYR 2088N 0.56 -0.14 -1.29 -1.35 5.03 -0.64 -3.16 116.97 115.98 2npu h TYR 2088Ca 0.39 -0.00 0.38 0.00 2.58 0.00 0.00 58.73 62.08 2npu h TYR 2088Cb 0.51 0.05 -0.05 0.00 1.55 0.00 0.00 36.73 38.78 2npu h TYR 2088CO -0.12 0.36 0.96 0.52 -1.32 0.00 0.00 178.16 178.55 2npu h MET 2089N -0.79 0.00 0.08 1.82 2.86 0.14 2.04 114.93 121.08 2npu h MET 2089Ca -0.02 0.00 0.02 0.00 -2.06 0.00 0.00 59.70 57.65 2npu h MET 2089Cb 0.56 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.17 2npu h MET 2089CO 0.03 0.00 -0.35 -0.22 1.06 0.00 0.00 176.91 177.42 2npu h LYS 2090N 0.00 -0.54 0.00 1.72 3.11 -1.02 -3.39 116.57 116.46 2npu h LYS 2090Ca 0.61 0.04 -0.22 0.00 -2.81 0.00 0.00 60.65 58.27 2npu h LYS 2090Cb 2.53 0.12 -0.15 0.00 -1.00 0.00 0.00 32.23 33.73 2npu h LYS 2090CO -0.01 -0.36 -0.37 0.43 -2.81 0.00 0.00 179.45 176.34 2npu n SER 2091N -5.43 -2.09 -1.25 4.20 7.64 0.50 -5.14 113.62 112.04 2npu n SER 2091Ca -0.06 -3.06 0.14 0.00 1.01 0.00 0.00 58.87 56.90 2npu n SER 2091Cb 0.35 1.49 -0.07 0.00 -1.01 0.00 0.00 64.21 64.97 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 -0.07 -2.44 0.00 0.23 0.00 0.66 -5.01 105.19 98.56 2npu n GLY 2092Ca 0.01 -0.80 0.00 0.00 0.00 0.00 0.00 46.02 45.23 2npu n GLY 2092CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2npu n ASN 2093N -4.15 0.00 -0.32 1.61 3.02 -1.26 -4.67 115.26 109.49 2npu n ASN 2093Ca -0.06 0.00 0.23 0.00 -0.03 0.00 0.00 54.58 54.72 2npu n ASN 2093Cb 0.58 0.00 0.52 0.00 -0.61 0.00 0.00 39.78 40.27 2npu n ASN 2093CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 2npu h VAL 2094N 0.00 0.52 -0.26 2.41 2.07 -1.97 0.40 116.25 119.42 2npu h VAL 2094Ca 0.00 -0.13 0.06 0.00 0.82 0.00 0.00 66.70 67.45 2npu h VAL 2094Cb 0.00 0.11 -0.06 0.00 -1.52 0.00 0.00 31.29 29.83 2npu h VAL 2094CO 0.00 0.07 -0.12 0.50 0.02 0.00 0.00 177.57 178.04 2npu h LYS 2095N 0.37 -0.08 -0.37 1.57 3.64 -1.98 1.64 116.57 121.36 2npu h LYS 2095Ca 0.59 0.01 -0.16 0.00 -1.27 0.00 0.00 60.65 59.82 2npu h LYS 2095Cb 1.55 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.38 2npu h LYS 2095CO -0.28 -0.05 -0.40 -0.44 -2.27 0.00 0.00 179.45 176.01 2npu h ASP 2096N -0.08 0.97 -0.18 4.20 5.19 -0.70 -1.42 116.42 124.40 2npu h ASP 2096Ca 0.14 -0.45 0.01 0.00 -0.62 0.00 0.00 57.03 56.11 2npu h ASP 2096Cb 0.29 -0.27 -0.01 0.00 0.18 0.00 0.00 39.33 39.51 2npu h ASP 2096CO -0.32 1.24 0.09 0.25 -3.12 0.00 0.00 179.24 177.39 2npu h LEU 2097N 0.74 0.14 -0.72 1.55 6.46 0.46 0.46 115.31 124.40 2npu h LEU 2097Ca 0.06 0.01 -0.00 0.00 -0.12 0.00 0.00 57.88 57.82 2npu h LEU 2097Cb 0.99 -0.02 -0.03 0.00 -0.73 0.00 0.00 40.66 40.86 2npu h LEU 2097CO 0.10 0.11 0.43 0.74 -0.62 0.00 0.00 178.44 179.20 2npu h THR 2098N 0.20 1.20 -0.31 1.05 2.02 0.24 0.57 112.91 117.89 2npu h THR 2098Ca 0.07 -0.45 -0.02 0.00 0.77 0.00 0.00 66.41 66.78 2npu h THR 2098Cb 0.01 0.21 -0.01 0.00 -1.74 0.00 0.00 68.15 66.62 2npu h THR 2098CO -0.05 0.21 0.11 -0.61 0.37 0.00 0.00 175.52 175.55 2npu h GLN 2099N 0.98 0.47 -0.07 6.66 4.15 -0.70 0.20 115.11 126.79 2npu h GLN 2099Ca 0.26 -0.09 -0.01 0.00 0.77 0.00 0.00 58.65 59.58 2npu h GLN 2099Cb -0.03 -0.07 -0.00 0.00 0.21 0.00 0.00 27.48 27.58 2npu h GLN 2099CO -0.05 0.50 0.02 0.00 -1.93 0.00 0.00 178.83 177.37 2npu h ALA 2100N 0.95 0.10 -0.80 3.38 0.00 0.28 -0.43 119.26 122.73 2npu h ALA 2100Ca 0.10 -0.12 0.09 0.00 0.00 0.00 0.00 54.91 54.98 2npu h ALA 2100Cb 0.22 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 17.93 2npu h ALA 2100CO -0.01 -0.29 0.52 -1.49 0.00 0.00 0.00 179.25 177.99 2npu h TRP 2101N -0.08 0.81 0.07 0.00 4.06 0.26 0.66 115.95 121.72 2npu h TRP 2101Ca 0.02 0.02 -0.00 0.00 2.06 0.00 0.00 58.89 60.99 2npu h TRP 2101Cb 0.22 -0.26 0.00 0.00 -1.00 0.00 0.00 29.16 28.12 2npu h TRP 2101CO -0.00 0.38 -0.03 0.22 -3.56 0.00 0.00 178.44 175.45 2npu h ASP 2102N 0.76 -0.08 -0.03 -3.49 3.58 -0.00 0.15 116.42 117.32 2npu h ASP 2102Ca 0.37 -0.12 0.03 0.00 0.42 0.00 0.00 57.03 57.73 2npu h ASP 2102Cb 0.42 0.02 -0.04 0.00 1.72 0.00 0.00 39.33 41.44 2npu h ASP 2102CO -0.14 0.07 -0.22 -0.07 -2.88 0.00 0.00 179.24 176.00 2npu h LEU 2103N -0.22 -0.65 0.18 2.28 4.07 0.33 -0.45 115.31 120.86 2npu h LEU 2103Ca -0.01 0.09 0.01 0.00 0.08 0.00 0.00 57.88 58.06 2npu h LEU 2103Cb 0.19 0.27 -0.04 0.00 1.08 0.00 0.00 40.66 42.16 2npu h LEU 2103CO 0.02 -0.28 -0.37 1.88 -1.08 0.00 0.00 178.44 178.60 2npu h TYR 2104N -0.33 -1.02 -1.04 1.13 0.05 -0.79 -1.19 116.97 113.77 2npu h TYR 2104Ca 0.07 0.02 0.27 0.00 0.05 0.00 0.00 58.73 59.14 2npu h TYR 2104Cb 0.42 0.42 -0.11 0.00 1.01 0.00 0.00 36.73 38.48 2npu h TYR 2104CO -0.27 -0.49 0.65 -0.92 -1.05 0.00 0.00 178.16 176.08 2npu h TYR 2105N -0.64 0.78 -0.48 4.88 5.03 -0.38 2.24 116.97 128.40 2npu h TYR 2105Ca 0.01 0.03 -0.02 0.00 2.58 0.00 0.00 58.73 61.33 2npu h TYR 2105Cb 0.65 -0.22 -0.02 0.00 1.55 0.00 0.00 36.73 38.68 2npu h TYR 2105CO -0.30 0.05 0.22 0.45 -1.32 0.00 0.00 178.16 177.26 2npu h HIS 2106N 0.44 0.70 0.11 -3.82 3.86 0.09 1.74 115.15 118.27 2npu h HIS 2106Ca 0.62 -0.04 -0.29 0.00 -1.16 0.00 0.00 60.37 59.51 2npu h HIS 2106Cb 1.46 -0.22 0.02 0.00 1.06 0.00 0.00 27.41 29.73 2npu h HIS 2106CO -0.00 0.57 -1.21 -0.39 0.86 0.00 0.00 177.93 177.75 2npu h VAL 2107N 0.64 1.32 -0.14 2.45 -1.51 0.63 -0.87 116.25 118.76 2npu h VAL 2107Ca 0.16 -2.52 -0.11 0.00 -1.23 0.00 0.00 66.70 63.01 2npu h VAL 2107Cb 0.13 2.68 -0.01 0.00 -2.13 0.00 0.00 31.29 31.96 2npu h VAL 2107CO -0.02 0.76 -0.38 -0.26 -1.23 0.00 0.00 177.57 176.44 2npu h PHE 2108N 0.25 0.36 0.10 5.19 -1.00 0.37 -1.69 116.94 120.52 2npu h PHE 2108Ca -0.17 -0.09 -0.26 0.00 2.81 0.00 0.00 57.97 60.26 2npu h PHE 2108Cb 1.88 -0.08 -0.00 0.00 3.61 0.00 0.00 35.95 41.35 2npu h PHE 2108CO 0.10 0.66 -1.18 0.07 -1.61 0.00 0.00 178.31 176.35 2npu h ARG 2109N 0.26 0.20 0.11 1.51 0.11 0.26 -3.33 114.38 113.51 2npu h ARG 2109Ca 0.03 -0.34 -0.01 0.00 0.10 0.00 0.00 59.98 59.76 2npu h ARG 2109Cb 0.80 0.13 0.00 0.00 1.11 0.00 0.00 29.97 32.01 2npu h ARG 2109CO 0.06 1.16 -0.05 0.00 0.10 0.00 0.00 179.97 181.24 2npu h ARG 2110N 0.05 -0.14 -1.32 0.08 2.47 -0.97 0.88 114.38 115.44 2npu h ARG 2110Ca -0.10 0.01 0.38 0.00 -1.26 0.00 0.00 59.98 59.01 2npu h ARG 2110Cb 1.92 0.03 -0.05 0.00 -1.65 0.00 0.00 29.97 30.22 2npu h ARG 2110CO 0.18 0.10 1.08 -0.84 0.56 0.00 0.00 179.97 181.05 2npu h ILE 2111N -0.37 0.18 0.00 2.04 3.07 -1.42 -0.57 117.51 120.45 2npu h ILE 2111Ca -0.02 0.00 -0.16 0.00 1.55 0.00 0.00 64.86 66.23 2npu h ILE 2111Cb 0.30 0.21 -0.02 0.00 -0.27 0.00 0.00 36.82 37.04 2npu h ILE 2111CO 0.02 0.00 -1.30 -0.24 -1.05 0.00 0.00 178.15 175.59 2npu n SER 2112N -3.83 1.89 -4.30 2.16 2.88 -0.86 -4.97 113.62 106.59 2npu n SER 2112Ca 0.29 0.43 -0.40 0.00 -1.33 0.00 0.00 58.87 57.86 2npu n SER 2112Cb 1.49 -0.84 0.01 0.00 -0.75 0.00 0.00 64.21 64.12 2npu n SER 2112CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 2npu n LYS 2113N -4.45 0.06 -0.31 -1.46 4.76 0.30 -5.12 118.16 111.94 2npu n LYS 2113Ca -0.26 0.02 0.00 0.00 -2.87 0.00 0.00 58.31 55.21 2npu n LYS 2113Cb 0.57 -1.07 0.00 0.00 -1.84 0.00 0.00 35.03 32.69 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07