#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 2.73 0.00 0.03 1.02 -1.26 -4.27 120.64 118.89 2npu n GLU 2015Ca 0.00 -0.01 0.14 0.00 -0.02 0.00 0.00 57.16 57.27 2npu n GLU 2015Cb 0.00 -1.10 0.65 0.00 -0.02 0.00 0.00 31.44 30.97 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 -1.34 0.72 -4.69 -4.62 4.32 -1.26 -4.78 117.00 105.35 2npu n LEU 2016Ca 0.02 -0.17 -0.35 0.00 -0.02 0.00 0.00 56.01 55.48 2npu n LEU 2016Cb 0.20 -0.08 -0.09 0.00 -1.62 0.00 0.00 43.42 41.84 2npu n LEU 2016CO 0.25 0.13 -0.27 -0.63 -1.22 0.00 0.00 177.39 175.64 2npu s ILE 2017N -2.21 4.62 -0.32 -0.08 1.01 -1.26 -5.08 121.20 117.88 2npu s ILE 2017Ca 0.36 -0.12 -0.10 0.00 0.00 0.00 0.00 60.65 60.80 2npu s ILE 2017Cb 0.21 -3.00 -0.00 0.00 0.01 0.00 0.00 42.46 39.67 2npu s ILE 2017CO 0.41 0.56 0.16 -0.60 0.00 0.00 0.00 174.94 175.46 2npu s ARG 2018N -0.47 3.29 0.01 2.79 6.06 -1.26 -4.99 118.95 124.37 2npu s ARG 2018Ca 0.09 -0.75 0.08 0.00 -2.50 0.00 0.00 55.73 52.65 2npu s ARG 2018Cb -0.12 -3.58 -0.03 0.00 0.06 0.00 0.00 34.95 31.29 2npu s ARG 2018CO 0.02 -0.44 -0.24 0.08 -2.50 0.00 0.00 175.30 172.22 2npu s VAL 2019N 1.61 2.31 0.03 7.11 1.01 -1.26 -5.04 120.40 126.17 2npu s VAL 2019Ca 0.04 -1.16 -0.18 0.00 0.00 0.00 0.00 61.98 60.68 2npu s VAL 2019Cb -0.17 -1.87 -0.21 0.00 0.00 0.00 0.00 36.38 34.12 2npu s VAL 2019CO 0.06 0.48 1.16 1.55 0.00 0.00 0.00 175.10 178.35 2npu h PRO 2020N 5.11 0.51 -3.38 2.72 0.13 -2.01 -3.36 132.00 131.72 2npu h PRO 2020Ca -0.45 -0.49 -0.79 0.00 -0.87 0.00 0.00 66.00 63.39 2npu h PRO 2020Cb 1.14 0.13 -0.26 0.00 0.13 0.00 0.00 31.00 32.14 2npu h PRO 2020CO 0.46 1.13 0.87 0.44 -0.23 0.00 0.00 178.00 180.67 2npu n ILE 2021N -4.16 4.86 -2.83 -3.56 -0.00 -1.26 -4.41 119.36 108.00 2npu n ILE 2021Ca -0.10 -5.46 0.00 0.00 -0.00 0.00 0.00 62.75 57.20 2npu n ILE 2021Cb 0.68 -2.32 0.00 0.00 -0.00 0.00 0.00 39.64 38.00 2npu n ILE 2021CO 0.00 0.00 0.00 -0.11 -0.00 0.00 0.00 176.55 176.44 2npu n LEU 2022N 2.49 0.00 0.02 7.28 -0.00 -1.26 -5.02 117.00 120.51 2npu n LEU 2022Ca 0.28 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 56.16 2npu n LEU 2022Cb 0.36 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 43.69 2npu n LEU 2022CO 0.64 0.00 0.59 -0.50 -0.00 0.00 0.00 177.39 178.12 2npu h TRP 2023N 0.00 -0.08 -0.45 1.96 4.06 -1.91 -2.64 115.95 116.89 2npu h TRP 2023Ca 0.00 -0.00 0.13 0.00 2.06 0.00 0.00 58.89 61.08 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 0.38 0.79 0.45 -3.56 0.00 0.00 178.44 176.51 2npu h HIS 2024N -0.58 0.00 -0.33 0.49 3.86 -1.92 1.60 115.15 118.27 2npu h HIS 2024Ca -0.01 0.00 -0.16 0.00 -1.16 0.00 0.00 60.37 59.04 2npu h HIS 2024Cb 0.50 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.97 2npu h HIS 2024CO 0.09 0.00 -0.43 1.49 0.86 0.00 0.00 177.93 179.94 2npu h GLU 2025N 0.00 0.87 -0.10 2.45 4.81 -1.68 -1.62 114.58 119.32 2npu h GLU 2025Ca 0.21 -0.50 -0.11 0.00 -0.13 0.00 0.00 59.36 58.83 2npu h GLU 2025Cb 1.80 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 31.20 2npu h GLU 2025CO -0.00 1.14 -0.44 0.00 -0.73 0.00 0.00 179.01 178.98 2npu h MET 2026N 0.67 0.23 0.04 1.92 -0.00 0.23 0.16 114.93 118.17 2npu h MET 2026Ca 0.04 -0.11 -0.00 0.00 -0.00 0.00 0.00 59.70 59.62 2npu h MET 2026Cb 1.03 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.63 2npu h MET 2026CO 0.10 0.63 -0.02 -1.49 -0.00 0.00 0.00 176.91 176.13 2npu h TRP 2027N 0.19 -0.05 0.31 -0.10 4.06 -1.31 0.73 115.95 119.78 2npu h TRP 2027Ca 0.01 -0.00 -0.02 0.00 2.06 0.00 0.00 58.89 60.95 2npu h TRP 2027Cb 0.85 0.02 0.00 0.00 -1.00 0.00 0.00 29.16 29.03 2npu h TRP 2027CO 0.01 0.35 -0.15 1.25 -3.56 0.00 0.00 178.44 176.35 2npu h HIS 2028N -0.47 -0.38 -0.54 0.49 -0.00 -1.20 -1.34 115.15 111.71 2npu h HIS 2028Ca -0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 60.37 60.38 2npu h HIS 2028Cb 0.42 0.13 -0.04 0.00 -0.00 0.00 0.00 27.41 27.93 2npu h HIS 2028CO 0.06 -0.21 0.33 0.93 -0.00 0.00 0.00 177.93 179.05 2npu h GLU 2029N -0.46 0.63 0.09 5.26 4.39 -0.71 0.55 114.58 124.34 2npu h GLU 2029Ca -0.04 -0.04 0.01 0.00 0.34 0.00 0.00 59.36 59.63 2npu h GLU 2029Cb 0.35 -0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.83 2npu h GLU 2029CO 0.07 0.42 -0.33 0.78 -1.16 0.00 0.00 179.01 178.79 2npu h GLY 2030N 0.65 -1.18 1.10 -3.84 0.00 0.71 -0.39 103.07 100.12 2npu h GLY 2030Ca 0.22 0.60 0.10 0.00 0.00 0.00 0.00 47.33 48.24 2npu h GLY 2030CO -0.09 -0.34 0.37 1.41 0.00 0.00 0.00 176.54 177.88 2npu h LEU 2031N -0.48 0.27 0.08 3.11 3.38 -1.14 0.31 115.31 120.84 2npu h LEU 2031Ca -0.01 0.01 0.02 0.00 0.09 0.00 0.00 57.88 57.99 2npu h LEU 2031Cb 0.48 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 41.14 2npu h LEU 2031CO -0.17 0.16 -0.30 -0.33 0.09 0.00 0.00 178.44 177.89 2npu h GLU 2032N 0.30 -0.48 -0.07 1.13 5.08 0.66 1.13 114.58 122.33 2npu h GLU 2032Ca 0.25 0.03 -0.08 0.00 -1.00 0.00 0.00 59.36 58.57 2npu h GLU 2032Cb 0.59 0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.95 2npu h GLU 2032CO -0.06 -0.32 -0.25 1.49 -1.00 0.00 0.00 179.01 178.87 2npu h GLU 2033N -0.50 0.30 -0.44 2.33 4.81 -0.22 -1.77 114.58 119.09 2npu h GLU 2033Ca 0.04 -0.22 0.08 0.00 -0.13 0.00 0.00 59.36 59.13 2npu h GLU 2033Cb 0.55 0.04 -0.07 0.00 0.63 0.00 0.00 28.75 29.89 2npu h GLU 2033CO -0.20 0.85 -0.02 0.00 -0.73 0.00 0.00 179.01 178.91 2npu h ALA 2034N 0.45 0.39 -0.72 2.92 0.00 -0.25 0.96 119.26 123.00 2npu h ALA 2034Ca -0.01 0.14 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 2npu h ALA 2034Cb 0.88 0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.88 2npu h ALA 2034CO 0.05 -0.40 0.36 0.66 0.00 0.00 0.00 179.25 179.93 2npu h SER 2035N 0.09 0.93 -0.65 0.00 4.64 0.13 -1.40 113.55 117.29 2npu h SER 2035Ca 0.22 -0.12 0.07 0.00 -0.47 0.00 0.00 61.79 61.49 2npu h SER 2035Cb 0.32 -0.24 -0.04 0.00 -0.31 0.00 0.00 62.40 62.13 2npu h SER 2035CO -0.38 0.79 0.43 -0.09 -0.87 0.00 0.00 176.83 176.71 2npu h ARG 2036N 1.00 0.61 -0.14 4.77 2.43 -0.10 -0.33 114.38 122.61 2npu h ARG 2036Ca 0.25 -0.04 -0.08 0.00 -0.81 0.00 0.00 59.98 59.31 2npu h ARG 2036Cb 0.09 -0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 29.50 2npu h ARG 2036CO -0.03 0.40 -0.21 -0.07 -1.51 0.00 0.00 179.97 178.54 2npu h LEU 2037N 0.62 0.44 0.17 3.80 3.38 -0.07 1.03 115.31 124.68 2npu h LEU 2037Ca 0.29 -0.52 0.01 0.00 0.09 0.00 0.00 57.88 57.75 2npu h LEU 2037Cb 0.32 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 40.91 2npu h LEU 2037CO -0.09 0.87 -0.31 0.22 0.09 0.00 0.00 178.44 179.22 2npu h TYR 2038N 0.01 -0.85 -0.01 1.13 3.20 -0.23 -2.39 116.97 117.83 2npu h TYR 2038Ca 0.01 0.02 -0.17 0.00 3.14 0.00 0.00 58.73 61.73 2npu h TYR 2038Cb 0.78 0.35 -0.02 0.00 1.54 0.00 0.00 36.73 39.38 2npu h TYR 2038CO 0.09 -0.43 -0.77 0.74 -1.64 0.00 0.00 178.16 176.15 2npu h PHE 2039N -0.57 0.15 -0.01 -3.82 -1.00 -1.16 0.12 116.94 110.65 2npu h PHE 2039Ca 0.02 -0.08 0.00 0.00 2.81 0.00 0.00 57.97 60.73 2npu h PHE 2039Cb 0.57 -0.02 -0.00 0.00 3.61 0.00 0.00 35.95 40.11 2npu h PHE 2039CO -0.26 0.83 -0.03 0.78 -1.61 0.00 0.00 178.31 178.03 2npu h GLY 2040N 1.98 -1.68 -5.00 -1.45 0.00 0.15 -3.38 103.07 93.69 2npu h GLY 2040Ca -0.02 0.74 -0.31 0.00 0.00 0.00 0.00 47.33 47.74 2npu h GLY 2040CO 0.11 -0.63 -0.88 -1.84 0.00 0.00 0.00 176.54 173.30 2npu n GLU 2041N -2.77 1.17 -3.75 4.80 0.28 -0.94 -4.96 120.64 114.47 2npu n GLU 2041Ca -0.00 -2.72 -0.27 0.00 -0.16 0.00 0.00 57.16 54.01 2npu n GLU 2041Cb 0.02 -0.79 -0.04 0.00 1.43 0.00 0.00 31.44 32.05 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 -0.27 -1.86 -3.37 3.44 3.00 0.03 -4.82 116.66 112.81 2npu n ARG 2042Ca 0.04 0.15 -0.45 0.00 -0.00 0.00 0.00 57.85 57.59 2npu n ARG 2042Cb 0.83 -4.73 -0.01 0.00 0.00 0.00 0.00 32.46 28.55 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 -2.80 6.98 0.60 6.15 -0.87 -0.98 -4.83 114.94 119.19 2npu s ASN 2043Ca 0.52 -3.27 0.37 0.00 -1.57 0.00 0.00 52.86 48.91 2npu s ASN 2043Cb -0.30 -2.18 1.86 0.00 -0.02 0.00 0.00 41.25 40.61 2npu s ASN 2043CO 0.64 -0.38 2.18 0.58 -2.57 0.00 0.00 177.10 177.55 2npu h VAL 2044N 4.13 0.17 -0.94 1.60 2.07 -1.88 -2.18 116.25 119.23 2npu h VAL 2044Ca 0.15 -0.28 0.18 0.00 0.82 0.00 0.00 66.70 67.56 2npu h VAL 2044Cb 0.93 1.23 -0.10 0.00 -1.52 0.00 0.00 31.29 31.83 2npu h VAL 2044CO 0.90 0.03 0.53 0.07 0.02 0.00 0.00 177.57 179.12 2npu h LYS 2045N 0.00 0.66 -0.06 1.57 -0.00 -1.94 -0.68 116.57 116.12 2npu h LYS 2045Ca -0.00 -0.04 0.04 0.00 -0.00 0.00 0.00 60.65 60.65 2npu h LYS 2045Cb 0.23 -0.15 -0.05 0.00 -0.00 0.00 0.00 32.23 32.26 2npu h LYS 2045CO 0.00 0.44 -0.29 0.78 -0.00 0.00 0.00 179.45 180.39 2npu h GLY 2046N 0.68 -0.41 0.72 0.07 0.00 -1.74 1.00 103.07 103.39 2npu h GLY 2046Ca 0.54 0.35 0.02 0.00 0.00 0.00 0.00 47.33 48.23 2npu h GLY 2046CO -0.39 -0.22 -0.12 1.98 0.00 0.00 0.00 176.54 177.79 2npu h MET 2047N -0.39 -0.21 -0.71 4.80 1.85 -1.32 0.15 114.93 119.10 2npu h MET 2047Ca 0.08 0.01 0.13 0.00 -0.61 0.00 0.00 59.70 59.32 2npu h MET 2047Cb 0.51 0.05 -0.09 0.00 0.43 0.00 0.00 31.60 32.50 2npu h MET 2047CO -0.29 -0.14 0.24 0.74 -0.40 0.00 0.00 176.91 177.06 2npu h PHE 2048N -0.21 0.40 0.00 1.39 0.04 -0.85 0.90 116.94 118.61 2npu h PHE 2048Ca 0.04 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.85 2npu h PHE 2048Cb 0.26 -0.07 0.00 0.00 2.20 0.00 0.00 35.95 38.34 2npu h PHE 2048CO -0.17 0.03 0.00 1.05 -0.60 0.00 0.00 178.31 178.61 2npu h GLU 2049N 0.38 0.00 0.10 1.51 4.11 -0.29 0.49 114.58 120.87 2npu h GLU 2049Ca 0.38 0.00 -0.25 0.00 0.07 0.00 0.00 59.36 59.57 2npu h GLU 2049Cb 0.58 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.83 2npu h GLU 2049CO -0.41 0.00 -1.27 0.28 0.07 0.00 0.00 179.01 177.68 2npu h VAL 2050N 0.00 1.10 0.05 -1.06 2.07 0.32 -3.34 116.25 115.40 2npu h VAL 2050Ca 0.00 -2.38 -0.22 0.00 0.82 0.00 0.00 66.70 64.92 2npu h VAL 2050Cb 0.54 2.74 0.02 0.00 -1.52 0.00 0.00 31.29 33.07 2npu h VAL 2050CO 0.00 0.66 -0.88 -0.07 0.02 0.00 0.00 177.57 177.31 2npu h LEU 2051N -0.42 0.67 -0.90 2.57 3.38 0.53 -2.29 115.31 118.86 2npu h LEU 2051Ca -0.28 -0.81 0.13 0.00 0.09 0.00 0.00 57.88 57.01 2npu h LEU 2051Cb 1.66 -0.21 -0.14 0.00 0.09 0.00 0.00 40.66 42.06 2npu h LEU 2051CO 0.04 1.40 -0.38 -0.62 0.09 0.00 0.00 178.44 178.97 2npu n GLU 2052N -4.04 -0.24 -0.03 1.13 1.02 0.17 0.24 120.64 118.89 2npu n GLU 2052Ca -0.12 1.38 -0.13 0.00 -0.02 0.00 0.00 57.16 58.27 2npu n GLU 2052Cb 0.81 -2.04 -0.11 0.00 -0.02 0.00 0.00 31.44 30.08 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 2npu h PRO 2053N 0.00 -0.03 -0.39 3.49 0.13 -1.68 -1.07 132.00 132.45 2npu h PRO 2053Ca 0.28 0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.49 2npu h PRO 2053Cb 0.51 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.55 2npu h PRO 2053CO -0.88 0.66 -0.37 -0.07 -0.23 0.00 0.00 178.00 177.10 2npu h LEU 2054N -0.79 -1.24 0.26 1.56 4.07 -0.56 2.16 115.31 120.78 2npu h LEU 2054Ca -0.00 0.20 -0.01 0.00 0.08 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.70 0.56 0.00 0.00 1.08 0.00 0.00 40.66 43.01 2npu h LEU 2054CO 0.01 -0.35 -0.12 0.45 -1.08 0.00 0.00 178.44 177.35 2npu h HIS 2055N -0.30 -0.32 -0.31 1.13 3.86 0.30 -1.89 115.15 117.62 2npu h HIS 2055Ca 0.15 -0.01 0.07 0.00 -1.16 0.00 0.00 60.37 59.43 2npu h HIS 2055Cb 0.56 0.11 -0.07 0.00 1.06 0.00 0.00 27.41 29.07 2npu h HIS 2055CO -0.57 -0.18 -0.15 0.00 0.86 0.00 0.00 177.93 177.88 2npu h ALA 2056N 0.38 0.09 -1.00 2.45 0.00 -0.05 0.10 119.26 121.22 2npu h ALA 2056Ca -0.04 0.12 0.22 0.00 0.00 0.00 0.00 54.91 55.21 2npu h ALA 2056Cb 0.28 0.37 -0.10 0.00 0.00 0.00 0.00 17.79 18.34 2npu h ALA 2056CO 0.06 -0.54 0.62 1.98 0.00 0.00 0.00 179.25 181.37 2npu h MET 2057N -0.11 0.58 -0.02 0.00 -1.53 0.38 0.67 114.93 114.90 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 0.35 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.26 2npu h MET 2057CO -0.38 0.38 -0.51 0.52 0.14 0.00 0.00 176.91 177.06 2npu h MET 2058N 0.59 0.05 0.07 0.39 2.86 -0.03 1.58 114.93 120.44 2npu h MET 2058Ca 0.59 -0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 58.20 2npu h MET 2058Cb 1.15 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.81 2npu h MET 2058CO -0.36 0.54 -0.03 0.93 1.06 0.00 0.00 176.91 179.05 2npu h GLU 2059N 0.04 -0.09 0.00 1.72 5.08 0.15 -3.33 114.58 118.15 2npu h GLU 2059Ca -0.00 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2npu h GLU 2059Cb 0.91 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.18 2npu h GLU 2059CO 0.07 -0.06 0.00 0.07 -1.00 0.00 0.00 179.01 178.09 2npu h ARG 2060N -0.68 0.00 -3.32 2.33 0.11 -0.46 -3.35 114.38 109.01 2npu h ARG 2060Ca -0.01 0.00 -0.67 0.00 0.10 0.00 0.00 59.98 59.40 2npu h ARG 2060Cb 0.07 0.00 -0.38 0.00 1.11 0.00 0.00 29.97 30.77 2npu h ARG 2060CO 0.02 0.00 -0.38 0.20 0.10 0.00 0.00 179.97 179.90 2npu s GLY 2061N -4.17 2.80 0.00 0.08 0.00 0.54 -5.03 107.32 101.54 2npu s GLY 2061Ca 0.03 -3.62 0.00 0.00 0.00 0.00 0.00 44.72 41.13 2npu s GLY 2061CO 0.57 1.11 0.00 -1.55 0.00 0.00 0.00 173.10 173.23 2npu n PRO 2062N 2.62 0.84 0.03 2.90 -0.04 -1.25 -4.03 135.00 136.08 2npu n PRO 2062Ca 0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.61 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 -0.13 0.00 -3.78 0.54 0.00 -1.26 -5.04 117.38 107.71 2npu n GLN 2063Ca 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 57.00 57.01 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.24 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.06 176.98 2npu s THR 2064N -1.16 0.00 0.55 1.69 -1.32 -1.26 -4.96 115.64 109.17 2npu s THR 2064Ca 0.00 -0.24 0.23 0.00 -1.21 0.00 0.00 61.69 60.47 2npu s THR 2064Cb 0.00 -2.42 0.34 0.00 -1.51 0.00 0.00 72.50 68.91 2npu s THR 2064CO 0.00 0.00 2.10 0.25 -2.21 0.00 0.00 174.62 174.76 2npu h LEU 2065N 2.00 0.00 -0.81 9.08 7.12 -2.02 0.66 115.31 131.34 2npu h LEU 2065Ca -0.27 0.00 -0.11 0.00 0.13 0.00 0.00 57.88 57.63 2npu h LEU 2065Cb 1.20 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.31 2npu h LEU 2065CO 0.30 0.00 -0.29 0.50 -0.13 0.00 0.00 178.44 178.83 2npu h LYS 2066N 0.00 0.57 0.00 1.25 1.63 -2.01 -2.65 116.57 115.36 2npu h LYS 2066Ca 0.10 -0.24 0.00 0.00 -0.85 0.00 0.00 60.65 59.66 2npu h LYS 2066Cb 0.45 -0.02 0.00 0.00 -0.60 0.00 0.00 32.23 32.05 2npu h LYS 2066CO -0.00 0.80 -0.73 0.93 -3.45 0.00 0.00 179.45 176.99 2npu h GLU 2067N 0.49 0.00 -0.84 1.90 4.39 -0.86 -3.33 114.58 116.33 2npu h GLU 2067Ca 0.06 0.00 0.14 0.00 0.34 0.00 0.00 59.36 59.90 2npu h GLU 2067Cb 0.75 0.00 -0.06 0.00 -0.10 0.00 0.00 28.75 29.33 2npu h GLU 2067CO 0.06 0.00 0.55 1.15 -1.16 0.00 0.00 179.01 179.61 2npu h THR 2068N 0.00 0.83 -0.52 1.13 2.02 0.50 0.23 112.91 117.10 2npu h THR 2068Ca 0.00 -0.21 -0.06 0.00 0.77 0.00 0.00 66.41 66.91 2npu h THR 2068Cb 0.97 0.16 -0.02 0.00 -1.74 0.00 0.00 68.15 67.51 2npu h THR 2068CO 0.00 0.11 0.09 0.28 0.37 0.00 0.00 175.52 176.37 2npu h SER 2069N 0.62 0.77 0.09 4.18 0.02 -1.66 -1.14 113.55 116.43 2npu h SER 2069Ca 0.42 -0.15 -0.00 0.00 -0.84 0.00 0.00 61.79 61.21 2npu h SER 2069Cb 0.73 -0.20 0.00 0.00 0.14 0.00 0.00 62.40 63.07 2npu h SER 2069CO -0.17 0.78 -0.05 0.15 -1.14 0.00 0.00 176.83 176.40 2npu h PHE 2070N 0.78 -0.12 -0.72 3.45 3.04 -0.85 0.24 116.94 122.77 2npu h PHE 2070Ca 0.17 -0.00 0.16 0.00 3.98 0.00 0.00 57.97 62.27 2npu h PHE 2070Cb 0.34 0.04 -0.04 0.00 2.56 0.00 0.00 35.95 38.85 2npu h PHE 2070CO 0.02 0.37 0.49 -0.97 -2.02 0.00 0.00 178.31 176.20 2npu h ASN 2071N -0.69 0.27 0.16 0.41 -0.73 -0.90 -0.06 115.58 114.05 2npu h ASN 2071Ca -0.01 0.02 -0.25 0.00 1.87 0.00 0.00 56.30 57.92 2npu h ASN 2071Cb 0.54 -0.04 0.03 0.00 0.27 0.00 0.00 38.32 39.12 2npu h ASN 2071CO 0.02 0.14 -1.08 1.56 -0.37 0.00 0.00 177.43 177.70 2npu h GLN 2072N 0.29 0.45 -1.01 6.67 1.08 -1.12 1.85 115.11 123.31 2npu h GLN 2072Ca 0.35 -0.70 0.24 0.00 -1.45 0.00 0.00 58.65 57.09 2npu h GLN 2072Cb 0.96 0.25 -0.11 0.00 -0.05 0.00 0.00 27.48 28.52 2npu h GLN 2072CO -0.09 1.32 0.61 0.00 -0.95 0.00 0.00 178.83 179.73 2npu h ALA 2073N 0.16 1.87 0.00 3.87 0.00 0.13 -0.86 119.26 124.44 2npu h ALA 2073Ca -0.18 0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.83 2npu h ALA 2073Cb 1.83 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.62 2npu h ALA 2073CO 0.20 -0.31 -1.50 0.66 0.00 0.00 0.00 179.25 178.30 2npu n TYR 2074N -4.81 0.00 -0.29 0.00 4.01 -0.70 -4.47 117.16 110.91 2npu n TYR 2074Ca 0.26 0.00 0.14 0.00 -0.16 0.00 0.00 57.90 58.14 2npu n TYR 2074Cb 0.75 -0.28 0.28 0.00 -0.31 0.00 0.00 39.34 39.77 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 1.58 -1.07 0.13 2.72 0.00 0.63 0.14 105.19 109.31 2npu n GLY 2075Ca -0.02 0.80 -0.22 0.00 0.00 0.00 0.00 46.02 46.58 2npu n GLY 2075CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2npu h ARG 2076N 0.00 0.40 0.49 1.61 2.47 -1.80 -2.89 114.38 114.66 2npu h ARG 2076Ca 0.53 -0.68 -0.02 0.00 -1.26 0.00 0.00 59.98 58.55 2npu h ARG 2076Cb 1.15 0.25 -0.02 0.00 -1.65 0.00 0.00 29.97 29.71 2npu h ARG 2076CO -0.77 1.33 -0.47 -0.44 0.56 0.00 0.00 179.97 180.18 2npu h ASP 2077N -0.16 -1.27 -0.93 7.04 3.32 0.60 0.19 116.42 125.20 2npu h ASP 2077Ca -0.19 0.10 0.20 0.00 0.02 0.00 0.00 57.03 57.16 2npu h ASP 2077Cb 1.86 0.42 -0.08 0.00 0.22 0.00 0.00 39.33 41.75 2npu h ASP 2077CO 0.20 -0.62 0.60 -0.07 -1.72 0.00 0.00 179.24 177.63 2npu h LEU 2078N -0.95 0.51 -0.22 1.55 3.38 0.11 0.94 115.31 120.62 2npu h LEU 2078Ca -0.06 0.05 0.01 0.00 0.09 0.00 0.00 57.88 57.98 2npu h LEU 2078Cb 0.82 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.51 2npu h LEU 2078CO -0.04 0.20 0.11 -0.03 0.09 0.00 0.00 178.44 178.76 2npu h MET 2079N 0.51 0.22 0.80 1.13 4.05 -1.00 1.03 114.93 121.68 2npu h MET 2079Ca 0.50 -0.01 -0.04 0.00 -0.28 0.00 0.00 59.70 59.86 2npu h MET 2079Cb 1.09 -0.05 0.01 0.00 -0.80 0.00 0.00 31.60 31.85 2npu h MET 2079CO -0.23 0.15 -0.38 1.49 0.23 0.00 0.00 176.91 178.17 2npu h GLU 2080N 0.23 -1.04 -0.88 0.39 4.81 0.11 -1.32 114.58 116.88 2npu h GLU 2080Ca 0.09 0.07 0.13 0.00 -0.13 0.00 0.00 59.36 59.52 2npu h GLU 2080Cb 0.03 0.24 -0.09 0.00 0.63 0.00 0.00 28.75 29.55 2npu h GLU 2080CO -0.07 -0.69 0.49 0.00 -0.73 0.00 0.00 179.01 178.02 2npu h ALA 2081N -1.28 1.31 -0.75 2.92 0.00 -1.12 0.89 119.26 121.24 2npu h ALA 2081Ca -0.11 0.06 0.08 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2081Cb 0.83 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 18.46 2npu h ALA 2081CO 0.18 0.03 0.41 0.37 0.00 0.00 0.00 179.25 180.24 2npu h GLN 2082N 0.75 0.70 -0.38 0.00 5.75 0.12 0.34 115.11 122.40 2npu h GLN 2082Ca 0.45 -0.04 -0.08 0.00 -0.15 0.00 0.00 58.65 58.83 2npu h GLN 2082Cb 0.55 -0.16 -0.02 0.00 1.07 0.00 0.00 27.48 28.92 2npu h GLN 2082CO -0.31 0.46 -0.09 1.49 -2.65 0.00 0.00 178.83 177.73 2npu h GLU 2083N 0.72 0.65 -0.25 1.69 4.81 0.32 -1.26 114.58 121.26 2npu h GLU 2083Ca 0.36 -0.19 -0.06 0.00 -0.13 0.00 0.00 59.36 59.34 2npu h GLU 2083Cb 0.31 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.61 2npu h GLU 2083CO -0.23 0.73 -0.10 -1.49 -0.73 0.00 0.00 179.01 177.19 2npu h TRP 2084N 0.59 0.42 0.42 0.92 4.06 0.29 0.23 115.95 122.89 2npu h TRP 2084Ca 0.11 -0.05 -0.02 0.00 2.06 0.00 0.00 58.89 60.99 2npu h TRP 2084Cb 0.51 -0.12 0.00 0.00 -1.00 0.00 0.00 29.16 28.56 2npu h TRP 2084CO 0.02 0.49 -0.20 0.00 -3.56 0.00 0.00 178.44 175.19 2npu h ARG 2086N -0.94 0.75 -0.70 0.00 3.08 -1.03 0.73 114.38 116.27 2npu h ARG 2086Ca -0.06 -0.05 -0.05 0.00 0.07 0.00 0.00 59.98 59.89 2npu h ARG 2086Cb 0.56 -0.17 -0.03 0.00 0.08 0.00 0.00 29.97 30.41 2npu h ARG 2086CO 0.10 0.50 0.23 -0.22 -1.07 0.00 0.00 179.97 179.51 2npu h LYS 2087N 0.77 1.08 -0.11 0.04 3.11 -0.44 0.09 116.57 121.11 2npu h LYS 2087Ca 0.42 -0.22 -0.21 0.00 -2.81 0.00 0.00 60.65 57.83 2npu h LYS 2087Cb 0.55 -0.16 0.00 0.00 -1.00 0.00 0.00 32.23 31.63 2npu h LYS 2087CO -0.19 0.92 -0.78 -0.92 -2.81 0.00 0.00 179.45 175.68 2npu h TYR 2088N 1.02 0.85 -0.24 1.91 5.03 0.77 0.89 116.97 127.20 2npu h TYR 2088Ca 0.23 -0.38 -0.06 0.00 2.58 0.00 0.00 58.73 61.09 2npu h TYR 2088Cb 0.28 -0.13 -0.01 0.00 1.55 0.00 0.00 36.73 38.42 2npu h TYR 2088CO 0.02 1.18 -0.12 0.52 -1.32 0.00 0.00 178.16 178.45 2npu h MET 2089N 0.42 0.39 0.09 1.82 2.86 0.62 1.55 114.93 122.68 2npu h MET 2089Ca -0.05 -0.10 -0.33 0.00 -2.06 0.00 0.00 59.70 57.16 2npu h MET 2089Cb 1.39 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.98 2npu h MET 2089CO 0.15 0.52 -1.78 1.17 1.06 0.00 0.00 176.91 178.02 2npu n LYS 2090N -4.23 0.71 -0.00 1.72 0.00 -0.01 -4.66 118.16 111.68 2npu n LYS 2090Ca 0.00 0.36 -0.00 0.00 0.00 0.00 0.00 58.31 58.67 2npu n LYS 2090Cb 0.30 -1.72 -0.00 0.00 0.00 0.00 0.00 35.03 33.60 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 -0.24 0.00 0.00 3.14 0.87 0.89 -3.51 113.55 114.70 2npu h SER 2091Ca -0.40 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.16 2npu h SER 2091Cb 1.83 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.79 2npu h SER 2091CO 0.00 0.03 0.00 0.61 -0.53 0.00 0.00 176.83 176.94 2npu n GLY 2092N 1.91 -0.18 3.62 5.77 0.00 0.53 -4.99 105.19 111.85 2npu n GLY 2092Ca -0.00 -0.74 -0.02 0.00 0.00 0.00 0.00 46.02 45.27 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 -1.08 0.32 1.61 2.47 -1.26 -5.02 114.94 111.98 2npu s ASN 2093Ca 0.00 1.53 0.08 0.00 0.42 0.00 0.00 52.86 54.89 2npu s ASN 2093Cb 0.00 2.23 0.80 0.00 -1.45 0.00 0.00 41.25 42.83 2npu s ASN 2093CO 0.00 -0.22 1.77 1.62 -3.72 0.00 0.00 177.10 176.55 2npu h VAL 2094N 6.01 0.67 -0.46 -5.21 3.04 -1.98 0.14 116.25 118.46 2npu h VAL 2094Ca -0.18 -0.24 0.09 0.00 -1.01 0.00 0.00 66.70 65.37 2npu h VAL 2094Cb 1.10 -0.09 -0.10 0.00 -2.01 0.00 0.00 31.29 30.20 2npu h VAL 2094CO 0.10 0.13 -0.20 0.50 -1.01 0.00 0.00 177.57 177.09 2npu h LYS 2095N 0.70 -0.10 -0.47 4.17 3.11 -1.98 1.64 116.57 123.63 2npu h LYS 2095Ca 0.58 0.01 -0.07 0.00 -2.81 0.00 0.00 60.65 58.36 2npu h LYS 2095Cb 1.00 0.02 -0.02 0.00 -1.00 0.00 0.00 32.23 32.23 2npu h LYS 2095CO -0.38 -0.07 -0.01 -0.44 -2.81 0.00 0.00 179.45 175.75 2npu h ASP 2096N -0.10 0.75 -0.12 4.20 3.32 -1.17 -1.36 116.42 121.94 2npu h ASP 2096Ca 0.22 -0.18 -0.01 0.00 0.02 0.00 0.00 57.03 57.08 2npu h ASP 2096Cb 0.44 -0.20 -0.01 0.00 0.22 0.00 0.00 39.33 39.79 2npu h ASP 2096CO -0.53 0.82 0.05 0.25 -1.72 0.00 0.00 179.24 178.11 2npu h LEU 2097N 0.73 0.16 -0.89 1.55 6.46 0.10 -0.84 115.31 122.58 2npu h LEU 2097Ca 0.14 -0.16 0.06 0.00 -0.12 0.00 0.00 57.88 57.79 2npu h LEU 2097Cb 0.46 -0.04 -0.06 0.00 -0.73 0.00 0.00 40.66 40.29 2npu h LEU 2097CO 0.02 0.28 0.56 0.74 -0.62 0.00 0.00 178.44 179.42 2npu h THR 2098N 0.03 1.07 -0.42 1.05 2.02 0.25 0.22 112.91 117.13 2npu h THR 2098Ca 0.04 -0.35 -0.01 0.00 0.77 0.00 0.00 66.41 66.86 2npu h THR 2098Cb 0.17 -0.05 -0.02 0.00 -1.74 0.00 0.00 68.15 66.51 2npu h THR 2098CO -0.00 0.19 0.23 -0.61 0.37 0.00 0.00 175.52 175.69 2npu h GLN 2099N 1.03 0.58 -0.20 6.66 -0.00 -0.93 0.62 115.11 122.88 2npu h GLN 2099Ca 0.38 -0.07 -0.01 0.00 -0.00 0.00 0.00 58.65 58.95 2npu h GLN 2099Cb 0.14 -0.11 -0.01 0.00 0.00 0.00 0.00 27.48 27.50 2npu h GLN 2099CO -0.16 0.47 0.08 0.00 0.00 0.00 0.00 178.83 179.22 2npu h ALA 2100N 1.08 0.26 -0.03 3.38 0.00 -0.31 0.72 119.26 124.35 2npu h ALA 2100Ca 0.15 -0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 2npu h ALA 2100Cb 0.06 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 2npu h ALA 2100CO -0.02 -0.16 -0.13 -1.49 0.00 0.00 0.00 179.25 177.45 2npu h TRP 2101N 0.17 0.05 0.04 0.00 -0.00 -0.33 -0.79 115.95 115.09 2npu h TRP 2101Ca 0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 58.89 58.95 2npu h TRP 2101Cb 0.17 -0.01 0.00 0.00 -0.00 0.00 0.00 29.16 29.31 2npu h TRP 2101CO -0.01 0.18 -0.02 0.22 -0.00 0.00 0.00 178.44 178.80 2npu h ASP 2102N 0.05 -0.05 -0.54 -3.49 -0.00 0.12 0.41 116.42 112.92 2npu h ASP 2102Ca 0.01 -0.29 0.05 0.00 -0.00 0.00 0.00 57.03 56.80 2npu h ASP 2102Cb 0.26 0.01 -0.05 0.00 -0.00 0.00 0.00 39.33 39.55 2npu h ASP 2102CO 0.02 0.26 0.28 -0.07 -0.00 0.00 0.00 179.24 179.72 2npu h LEU 2103N -0.36 0.40 -0.25 2.28 3.38 -0.28 -1.84 115.31 118.64 2npu h LEU 2103Ca -0.01 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.98 2npu h LEU 2103Cb 0.33 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 2npu h LEU 2103CO 0.01 0.27 0.08 1.88 0.09 0.00 0.00 178.44 180.77 2npu h TYR 2104N 0.53 0.39 -0.58 1.13 0.05 -1.04 -1.87 116.97 115.58 2npu h TYR 2104Ca 0.24 -0.04 0.12 0.00 0.05 0.00 0.00 58.73 59.10 2npu h TYR 2104Cb 0.15 -0.11 -0.11 0.00 1.01 0.00 0.00 36.73 37.66 2npu h TYR 2104CO -0.10 0.43 -0.14 -0.92 -1.05 0.00 0.00 178.16 176.38 2npu h TYR 2105N 0.24 -0.30 -0.55 4.88 5.03 0.40 1.66 116.97 128.34 2npu h TYR 2105Ca 0.08 0.05 -0.02 0.00 2.58 0.00 0.00 58.73 61.42 2npu h TYR 2105Cb 0.22 0.22 -0.02 0.00 1.55 0.00 0.00 36.73 38.70 2npu h TYR 2105CO -0.00 -0.25 0.26 1.25 -1.32 0.00 0.00 178.16 178.10 2npu h HIS 2106N 0.00 0.80 0.61 -3.82 2.76 -1.22 1.50 115.15 115.77 2npu h HIS 2106Ca 0.28 -0.04 -0.03 0.00 -2.20 0.00 0.00 60.37 58.38 2npu h HIS 2106Cb 0.42 -0.25 0.01 0.00 1.55 0.00 0.00 27.41 29.14 2npu h HIS 2106CO -0.47 0.62 -0.29 0.28 -1.30 0.00 0.00 177.93 176.77 2npu h VAL 2107N 0.74 0.34 0.00 5.26 2.07 -0.03 0.10 116.25 124.73 2npu h VAL 2107Ca 0.19 -0.20 -0.03 0.00 0.82 0.00 0.00 66.70 67.47 2npu h VAL 2107Cb 0.13 0.41 -0.00 0.00 -1.52 0.00 0.00 31.29 30.31 2npu h VAL 2107CO -0.02 0.03 -0.16 -0.26 0.02 0.00 0.00 177.57 177.17 2npu h PHE 2108N -0.96 0.00 0.00 1.57 -1.00 0.24 -1.07 116.94 115.73 2npu h PHE 2108Ca -0.08 0.00 -0.09 0.00 2.81 0.00 0.00 57.97 60.61 2npu h PHE 2108Cb 0.67 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.22 2npu h PHE 2108CO -0.01 0.16 -0.41 -0.09 -1.61 0.00 0.00 178.31 176.36 2npu h ARG 2109N 0.00 0.00 0.02 1.51 2.43 0.24 -2.88 114.38 115.70 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 0.33 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.88 2npu h ARG 2109CO 0.02 0.41 -0.01 0.00 -1.51 0.00 0.00 179.97 178.88 2npu h ARG 2110N 0.00 -0.03 0.00 0.20 -0.00 0.45 0.58 114.38 115.58 2npu h ARG 2110Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.98 59.48 2npu h ARG 2110Cb 1.02 0.01 0.00 0.00 0.00 0.00 0.00 29.97 31.00 2npu h ARG 2110CO 0.05 0.70 0.17 -0.84 0.00 0.00 0.00 179.97 180.05 2npu h ILE 2111N -0.93 0.00 0.01 2.04 3.07 -1.40 -1.49 117.51 118.81 2npu h ILE 2111Ca -0.00 0.00 -0.41 0.00 1.55 0.00 0.00 64.86 66.00 2npu h ILE 2111Cb 0.74 0.74 -0.06 0.00 -0.27 0.00 0.00 36.82 37.97 2npu h ILE 2111CO 0.00 0.00 -2.32 -0.24 -1.05 0.00 0.00 178.15 174.55 2npu n SER 2112N -2.83 1.97 -4.60 2.16 2.88 -1.09 -4.95 113.62 107.17 2npu n SER 2112Ca -0.02 0.19 -0.46 0.00 -1.33 0.00 0.00 58.87 57.25 2npu n SER 2112Cb 0.22 -0.72 -0.02 0.00 -0.75 0.00 0.00 64.21 62.94 2npu n SER 2112CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 2npu n LYS 2113N -3.90 1.38 -0.18 -1.46 4.81 0.20 -5.09 118.16 113.93 2npu n LYS 2113Ca -0.47 0.49 0.00 0.00 -0.87 0.00 0.00 58.31 57.46 2npu n LYS 2113Cb 0.91 -1.93 0.00 0.00 0.02 0.00 0.00 35.03 34.03 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 1.17 0.00 0.00 177.40 179.61