#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu n GLU 2015N 0.00 3.47 0.00 0.03 2.13 -1.26 -5.06 120.64 119.95 2npu n GLU 2015Ca 0.00 -0.13 0.00 0.00 0.66 0.00 0.00 57.16 57.69 2npu n GLU 2015Cb 0.00 -0.98 0.00 0.00 0.27 0.00 0.00 31.44 30.73 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 2npu n LEU 2016N -1.01 0.00 -4.62 4.31 4.32 -1.26 -4.74 117.00 114.00 2npu n LEU 2016Ca 0.02 0.00 -0.34 0.00 -0.02 0.00 0.00 56.01 55.67 2npu n LEU 2016Cb 0.16 0.00 0.11 0.00 -1.62 0.00 0.00 43.42 42.07 2npu n LEU 2016CO 0.18 0.00 0.54 0.00 -1.22 0.00 0.00 177.39 176.89 2npu n ILE 2017N 0.00 2.12 0.00 -0.08 0.13 -1.26 -5.02 119.36 115.25 2npu n ILE 2017Ca 0.00 -0.28 0.00 0.00 -1.10 0.00 0.00 62.75 61.37 2npu n ILE 2017Cb 0.00 -1.07 0.00 0.00 -0.84 0.00 0.00 39.64 37.73 2npu n ILE 2017CO 0.00 0.00 0.00 -1.14 2.80 0.00 0.00 176.55 178.21 2npu n ARG 2018N -2.40 0.00 -4.38 9.51 3.00 -1.26 -5.16 116.66 115.98 2npu n ARG 2018Ca 0.12 0.00 -0.29 0.00 -0.00 0.00 0.00 57.85 57.68 2npu n ARG 2018Cb 0.50 0.00 -0.17 0.00 0.00 0.00 0.00 32.46 32.80 2npu n ARG 2018CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 2npu s VAL 2019N -0.68 1.59 -0.12 5.15 0.11 -1.26 -5.00 120.40 120.19 2npu s VAL 2019Ca 0.00 -0.68 0.26 0.00 -2.93 0.00 0.00 61.98 58.63 2npu s VAL 2019Cb 0.00 -1.45 0.31 0.00 -1.53 0.00 0.00 36.38 33.71 2npu s VAL 2019CO 0.00 0.46 1.76 1.55 -3.33 0.00 0.00 175.10 175.54 2npu h PRO 2020N 7.56 0.00 -4.21 1.54 0.13 -2.02 -3.39 132.00 131.61 2npu h PRO 2020Ca -0.33 0.00 -0.71 0.00 -0.87 0.00 0.00 66.00 64.09 2npu h PRO 2020Cb 1.17 0.00 -0.32 0.00 0.13 0.00 0.00 31.00 31.98 2npu h PRO 2020CO 0.51 0.09 -0.41 0.96 -0.23 0.00 0.00 178.00 178.91 2npu s ILE 2021N -3.42 3.88 0.00 -3.56 -0.00 -1.26 -4.33 121.20 112.51 2npu s ILE 2021Ca 0.04 -2.12 0.00 0.00 -0.00 0.00 0.00 60.65 58.56 2npu s ILE 2021Cb 0.08 -3.57 0.00 0.00 -0.00 0.00 0.00 42.46 38.96 2npu s ILE 2021CO 0.63 -0.78 0.00 0.00 -0.00 0.00 0.00 174.94 174.79 2npu n LEU 2022N 4.50 0.00 -0.27 0.37 -0.00 -1.26 -4.95 117.00 115.39 2npu n LEU 2022Ca -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 56.01 55.98 2npu n LEU 2022Cb 0.41 0.00 0.05 0.00 -0.00 0.00 0.00 43.42 43.88 2npu n LEU 2022CO 0.38 0.00 0.65 -0.50 -0.00 0.00 0.00 177.39 177.92 2npu h TRP 2023N 0.00 -0.75 -1.15 1.47 4.06 -1.94 1.68 115.95 119.32 2npu h TRP 2023Ca 0.00 0.08 0.37 0.00 2.06 0.00 0.00 58.89 61.40 2npu h TRP 2023Cb 0.00 0.44 -0.13 0.00 -1.00 0.00 0.00 29.16 28.47 2npu h TRP 2023CO 0.00 -0.37 0.71 0.45 -3.56 0.00 0.00 178.44 175.67 2npu h HIS 2024N -0.06 0.69 -0.63 0.49 3.86 -1.90 2.04 115.15 119.63 2npu h HIS 2024Ca 0.32 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.56 2npu h HIS 2024Cb 0.57 -0.18 -0.03 0.00 1.06 0.00 0.00 27.41 28.83 2npu h HIS 2024CO -0.68 -0.16 0.41 1.49 0.86 0.00 0.00 177.93 179.84 2npu h GLU 2025N 0.21 0.84 0.00 2.45 4.22 0.23 0.12 114.58 122.64 2npu h GLU 2025Ca 0.75 -0.06 -0.12 0.00 0.08 0.00 0.00 59.36 60.02 2npu h GLU 2025Cb 2.08 -0.19 -0.02 0.00 0.50 0.00 0.00 28.75 31.13 2npu h GLU 2025CO -0.47 0.56 -0.55 0.00 -2.18 0.00 0.00 179.01 176.37 2npu h MET 2026N 0.86 0.00 -0.04 1.92 -0.00 0.35 0.11 114.93 118.12 2npu h MET 2026Ca 0.23 0.00 -0.03 0.00 -0.00 0.00 0.00 59.70 59.90 2npu h MET 2026Cb -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.52 2npu h MET 2026CO -0.05 0.55 -0.09 -1.49 -0.00 0.00 0.00 176.91 175.83 2npu h TRP 2027N 0.00 0.16 0.82 -0.10 4.06 -0.42 0.78 115.95 121.26 2npu h TRP 2027Ca -0.01 -0.06 -0.04 0.00 2.06 0.00 0.00 58.89 60.84 2npu h TRP 2027Cb 0.99 -0.03 0.01 0.00 -1.00 0.00 0.00 29.16 29.13 2npu h TRP 2027CO 0.00 0.70 -0.40 0.45 -3.56 0.00 0.00 178.44 175.63 2npu h HIS 2028N -0.41 -1.03 -0.38 0.49 3.86 -0.96 0.26 115.15 116.98 2npu h HIS 2028Ca -0.00 -0.02 0.01 0.00 -1.16 0.00 0.00 60.37 59.20 2npu h HIS 2028Cb 0.69 0.34 -0.02 0.00 1.06 0.00 0.00 27.41 29.48 2npu h HIS 2028CO 0.13 -0.63 0.23 1.49 0.86 0.00 0.00 177.93 180.01 2npu h GLU 2029N -1.25 0.45 0.14 2.45 4.81 -0.89 0.25 114.58 120.55 2npu h GLU 2029Ca -0.11 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.09 2npu h GLU 2029Cb 0.86 -0.10 -0.03 0.00 0.63 0.00 0.00 28.75 30.11 2npu h GLU 2029CO 0.19 0.30 -0.33 0.78 -0.73 0.00 0.00 179.01 179.21 2npu h GLY 2030N 0.47 -1.15 1.57 1.92 0.00 0.63 -0.55 103.07 105.96 2npu h GLY 2030Ca 0.15 0.57 0.06 0.00 0.00 0.00 0.00 47.33 48.11 2npu h GLY 2030CO -0.06 -0.34 0.16 -2.00 0.00 0.00 0.00 176.54 174.30 2npu h LEU 2031N -0.53 0.04 -0.48 3.11 5.85 -0.86 -0.91 115.31 121.54 2npu h LEU 2031Ca -0.01 -0.00 0.06 0.00 0.84 0.00 0.00 57.88 58.77 2npu h LEU 2031Cb 0.50 -0.01 -0.05 0.00 0.37 0.00 0.00 40.66 41.47 2npu h LEU 2031CO -0.14 0.03 0.17 -0.08 -0.34 0.00 0.00 178.44 178.07 2npu h GLU 2032N 0.05 0.33 0.02 1.25 4.81 0.99 1.88 114.58 123.91 2npu h GLU 2032Ca 0.11 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.32 2npu h GLU 2032Cb 0.37 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.67 2npu h GLU 2032CO -0.01 0.22 -0.01 1.49 -0.73 0.00 0.00 179.01 179.97 2npu h GLU 2033N 0.34 -0.02 -0.28 1.92 4.81 0.06 -1.60 114.58 119.81 2npu h GLU 2033Ca 0.23 0.00 0.04 0.00 -0.13 0.00 0.00 59.36 59.50 2npu h GLU 2033Cb 0.24 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.58 2npu h GLU 2033CO -0.24 0.60 0.03 0.00 -0.73 0.00 0.00 179.01 178.68 2npu h ALA 2034N 0.27 0.27 -0.71 2.92 0.00 -0.99 -0.19 119.26 120.83 2npu h ALA 2034Ca -0.00 0.06 0.05 0.00 0.00 0.00 0.00 54.91 55.02 2npu h ALA 2034Cb 0.64 0.10 -0.05 0.00 0.00 0.00 0.00 17.79 18.47 2npu h ALA 2034CO 0.00 -0.38 0.43 1.03 0.00 0.00 0.00 179.25 180.33 2npu h SER 2035N 0.12 0.67 -0.54 0.00 0.87 0.29 -0.29 113.55 114.68 2npu h SER 2035Ca 0.13 0.01 0.02 0.00 -1.23 0.00 0.00 61.79 60.73 2npu h SER 2035Cb 0.15 -0.12 -0.03 0.00 -0.44 0.00 0.00 62.40 61.96 2npu h SER 2035CO -0.19 0.45 0.36 -0.09 -0.53 0.00 0.00 176.83 176.82 2npu h ARG 2036N 0.81 0.64 -0.18 2.24 1.12 -0.26 1.99 114.38 120.74 2npu h ARG 2036Ca 0.30 -0.04 -0.14 0.00 -1.11 0.00 0.00 59.98 59.00 2npu h ARG 2036Cb 0.11 -0.14 -0.01 0.00 -0.01 0.00 0.00 29.97 29.92 2npu h ARG 2036CO -0.15 0.42 -0.47 -0.07 -3.11 0.00 0.00 179.97 176.60 2npu h LEU 2037N 0.66 0.51 0.00 3.80 3.38 0.55 1.31 115.31 125.53 2npu h LEU 2037Ca 0.21 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 57.91 2npu h LEU 2037Cb 0.02 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 40.62 2npu h LEU 2037CO -0.05 0.91 -0.19 0.22 0.09 0.00 0.00 178.44 179.42 2npu h TYR 2038N 0.38 0.00 -0.04 1.13 3.20 0.32 -2.36 116.97 119.59 2npu h TYR 2038Ca 0.02 0.00 -0.05 0.00 3.14 0.00 0.00 58.73 61.84 2npu h TYR 2038Cb 0.97 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.24 2npu h TYR 2038CO 0.03 0.46 -0.18 0.74 -1.64 0.00 0.00 178.16 177.57 2npu h PHE 2039N -1.00 0.26 0.51 -3.82 -1.00 0.30 -3.36 116.94 108.83 2npu h PHE 2039Ca -0.03 -0.11 -0.03 0.00 2.81 0.00 0.00 57.97 60.61 2npu h PHE 2039Cb 0.51 -0.04 0.01 0.00 3.61 0.00 0.00 35.95 40.03 2npu h PHE 2039CO 0.07 0.81 -0.25 0.78 -1.61 0.00 0.00 178.31 178.11 2npu h GLY 2040N -0.37 -0.72 -0.71 -1.45 0.00 0.16 -3.47 103.07 96.50 2npu h GLY 2040Ca -0.01 0.27 -0.53 0.00 0.00 0.00 0.00 47.33 47.05 2npu h GLY 2040CO 0.04 -0.26 -0.27 1.18 0.00 0.00 0.00 176.54 177.22 2npu n GLU 2041N -5.26 0.77 -0.81 4.80 1.02 0.09 -4.98 120.64 116.28 2npu n GLU 2041Ca -0.10 -3.16 -0.05 0.00 -0.02 0.00 0.00 57.16 53.83 2npu n GLU 2041Cb 0.31 0.41 0.21 0.00 -0.02 0.00 0.00 31.44 32.35 2npu n GLU 2041CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 2npu n ARG 2042N -1.61 2.15 -3.76 3.49 5.12 -1.18 -3.64 116.66 117.23 2npu n ARG 2042Ca -0.04 -3.10 -0.36 0.00 -1.93 0.00 0.00 57.85 52.42 2npu n ARG 2042Cb 0.57 -1.88 -0.11 0.00 -1.16 0.00 0.00 32.46 29.88 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 -2.23 5.20 0.56 0.55 0.01 -1.12 -4.90 114.94 113.01 2npu s ASN 2043Ca 0.46 -2.51 0.35 0.00 -0.71 0.00 0.00 52.86 50.46 2npu s ASN 2043Cb 0.41 -1.83 1.58 0.00 0.41 0.00 0.00 41.25 41.81 2npu s ASN 2043CO 0.03 -0.44 2.05 0.58 -1.51 0.00 0.00 177.10 177.82 2npu h VAL 2044N 5.76 0.00 -0.97 1.60 2.07 -1.89 -2.70 116.25 120.11 2npu h VAL 2044Ca -0.07 -0.38 0.19 0.00 0.82 0.00 0.00 66.70 67.26 2npu h VAL 2044Cb 0.99 1.36 -0.11 0.00 -1.52 0.00 0.00 31.29 32.01 2npu h VAL 2044CO 0.70 0.00 0.57 0.07 0.02 0.00 0.00 177.57 178.93 2npu h LYS 2045N 0.00 0.67 -0.20 1.57 -0.00 -1.94 -0.25 116.57 116.42 2npu h LYS 2045Ca 0.00 -0.04 0.06 0.00 -0.00 0.00 0.00 60.65 60.67 2npu h LYS 2045Cb 0.39 -0.15 -0.06 0.00 -0.00 0.00 0.00 32.23 32.40 2npu h LYS 2045CO 0.00 0.45 -0.22 0.78 -0.00 0.00 0.00 179.45 180.45 2npu h GLY 2046N 0.69 -0.16 0.68 0.07 0.00 -1.85 0.83 103.07 103.34 2npu h GLY 2046Ca 0.57 0.28 0.02 0.00 0.00 0.00 0.00 47.33 48.19 2npu h GLY 2046CO -0.40 -0.19 -0.17 1.98 0.00 0.00 0.00 176.54 177.75 2npu h MET 2047N -0.25 -0.32 -0.66 4.80 1.85 -1.26 0.19 114.93 119.29 2npu h MET 2047Ca 0.12 0.02 0.13 0.00 -0.61 0.00 0.00 59.70 59.36 2npu h MET 2047Cb 0.44 0.07 -0.09 0.00 0.43 0.00 0.00 31.60 32.45 2npu h MET 2047CO -0.35 -0.21 0.17 0.74 -0.40 0.00 0.00 176.91 176.87 2npu h PHE 2048N -0.33 0.28 0.00 1.39 0.04 -0.89 1.09 116.94 118.53 2npu h PHE 2048Ca 0.03 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.84 2npu h PHE 2048Cb 0.36 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.48 2npu h PHE 2048CO -0.18 -0.02 0.00 -0.85 -0.60 0.00 0.00 178.31 176.66 2npu n GLU 2049N -5.10 0.21 -0.00 1.51 0.28 0.24 0.68 120.64 118.46 2npu n GLU 2049Ca 0.11 0.35 -0.22 0.00 -0.16 0.00 0.00 57.16 57.24 2npu n GLU 2049Cb 0.36 -1.84 -0.14 0.00 1.43 0.00 0.00 31.44 31.26 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 2npu h VAL 2050N 0.00 0.89 0.12 3.84 2.07 0.35 -3.34 116.25 120.19 2npu h VAL 2050Ca 0.00 -2.36 -0.30 0.00 0.82 0.00 0.00 66.70 64.86 2npu h VAL 2050Cb 0.48 2.59 0.03 0.00 -1.52 0.00 0.00 31.29 32.87 2npu h VAL 2050CO 0.00 0.72 -1.25 -0.07 0.02 0.00 0.00 177.57 176.99 2npu h LEU 2051N -0.27 0.82 -0.80 2.57 3.38 0.99 -2.11 115.31 119.88 2npu h LEU 2051Ca -0.35 -0.77 0.12 0.00 0.09 0.00 0.00 57.88 56.98 2npu h LEU 2051Cb 1.80 -0.26 -0.13 0.00 0.09 0.00 0.00 40.66 42.15 2npu h LEU 2051CO 0.04 1.57 -0.40 -0.33 0.09 0.00 0.00 178.44 179.41 2npu h GLU 2052N 0.25 -0.09 -0.01 1.13 3.07 0.08 1.64 114.58 120.66 2npu h GLU 2052Ca -0.18 0.01 -0.03 0.00 -0.50 0.00 0.00 59.36 58.66 2npu h GLU 2052Cb 1.92 0.02 0.00 0.00 -0.84 0.00 0.00 28.75 29.85 2npu h GLU 2052CO 0.23 -0.06 -0.10 -1.00 -1.40 0.00 0.00 179.01 176.68 2npu h PRO 2053N -0.09 0.08 -0.30 2.33 0.13 -1.68 -1.21 132.00 131.27 2npu h PRO 2053Ca 0.27 -0.08 0.07 0.00 -0.87 0.00 0.00 66.00 65.38 2npu h PRO 2053Cb 0.56 0.02 -0.08 0.00 0.13 0.00 0.00 31.00 31.63 2npu h PRO 2053CO -0.84 0.81 -0.36 -0.07 -0.23 0.00 0.00 178.00 177.31 2npu h LEU 2054N -0.62 -1.17 0.30 1.56 3.38 -0.63 1.83 115.31 119.96 2npu h LEU 2054Ca -0.01 0.18 -0.01 0.00 0.09 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.84 0.52 0.00 0.00 0.09 0.00 0.00 40.66 42.11 2npu h LEU 2054CO 0.02 -0.35 -0.14 0.45 0.09 0.00 0.00 178.44 178.50 2npu h HIS 2055N -0.33 -0.37 -0.47 1.13 3.86 0.23 -2.02 115.15 117.17 2npu h HIS 2055Ca 0.14 -0.01 0.09 0.00 -1.16 0.00 0.00 60.37 59.43 2npu h HIS 2055Cb 0.56 0.12 -0.09 0.00 1.06 0.00 0.00 27.41 29.07 2npu h HIS 2055CO -0.52 -0.21 -0.09 0.00 0.86 0.00 0.00 177.93 177.97 2npu h ALA 2056N 0.26 0.34 -0.98 2.45 0.00 -0.32 0.20 119.26 121.21 2npu h ALA 2056Ca -0.04 0.17 0.20 0.00 0.00 0.00 0.00 54.91 55.24 2npu h ALA 2056Cb 0.33 0.33 -0.10 0.00 0.00 0.00 0.00 17.79 18.36 2npu h ALA 2056CO 0.07 -0.44 0.61 1.98 0.00 0.00 0.00 179.25 181.48 2npu h MET 2057N 0.02 0.64 -0.00 0.00 -1.53 0.31 0.52 114.93 114.89 2npu h MET 2057Ca 0.23 -0.04 -0.11 0.00 -3.44 0.00 0.00 59.70 56.34 2npu h MET 2057Cb 0.35 -0.14 -0.02 0.00 -0.55 0.00 0.00 31.60 31.24 2npu h MET 2057CO -0.46 0.42 -0.51 0.52 0.14 0.00 0.00 176.91 177.02 2npu h MET 2058N 0.66 0.00 0.07 0.39 2.86 0.08 1.70 114.93 120.69 2npu h MET 2058Ca 0.55 -0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 58.19 2npu h MET 2058Cb 1.00 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.66 2npu h MET 2058CO -0.32 0.51 -0.03 0.93 1.06 0.00 0.00 176.91 179.06 2npu h GLU 2059N 0.00 -0.09 0.00 1.72 4.39 0.11 -3.31 114.58 117.40 2npu h GLU 2059Ca -0.01 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 2npu h GLU 2059Cb 0.91 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 29.58 2npu h GLU 2059CO 0.07 -0.06 -0.11 0.07 -1.16 0.00 0.00 179.01 177.81 2npu h ARG 2060N -0.63 0.00 -3.29 2.33 0.11 -0.55 -3.35 114.38 109.00 2npu h ARG 2060Ca -0.01 0.00 -0.66 0.00 0.10 0.00 0.00 59.98 59.41 2npu h ARG 2060Cb 0.07 0.00 -0.39 0.00 1.11 0.00 0.00 29.97 30.77 2npu h ARG 2060CO 0.02 0.11 -0.40 0.20 0.10 0.00 0.00 179.97 180.00 2npu s GLY 2061N -4.24 2.83 0.00 0.08 0.00 0.58 -5.04 107.32 101.53 2npu s GLY 2061Ca 0.02 -3.65 0.00 0.00 0.00 0.00 0.00 44.72 41.09 2npu s GLY 2061CO 0.61 1.11 0.00 -1.55 0.00 0.00 0.00 173.10 173.27 2npu n PRO 2062N 2.53 0.68 0.00 2.90 -0.04 -1.25 -3.92 135.00 135.90 2npu n PRO 2062Ca 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.62 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 -0.27 0.00 -3.83 0.54 -0.06 -1.26 -5.03 117.38 107.47 2npu n GLN 2063Ca 0.00 0.00 -0.07 0.00 -2.00 0.00 0.00 57.00 54.93 2npu n GLN 2063Cb 0.00 0.00 0.01 0.00 -4.06 0.00 0.00 30.24 26.19 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 -0.20 0.00 0.00 177.06 176.78 2npu s THR 2064N -0.83 0.00 0.29 1.69 -1.32 -1.26 -4.99 115.64 109.22 2npu s THR 2064Ca 0.00 -0.89 0.01 0.00 -1.21 0.00 0.00 61.69 59.60 2npu s THR 2064Cb 0.00 -2.58 0.28 0.00 -1.51 0.00 0.00 72.50 68.70 2npu s THR 2064CO 0.00 0.00 1.85 -0.07 -2.21 0.00 0.00 174.62 174.19 2npu h LEU 2065N 2.00 0.93 0.75 9.08 -0.00 -2.02 1.45 115.31 127.50 2npu h LEU 2065Ca -0.27 0.04 -0.04 0.00 -0.00 0.00 0.00 57.88 57.61 2npu h LEU 2065Cb 1.24 -0.15 0.01 0.00 -0.00 0.00 0.00 40.66 41.76 2npu h LEU 2065CO 0.34 0.52 -0.36 0.11 -0.00 0.00 0.00 178.44 179.05 2npu h LYS 2066N 1.01 -0.96 -0.14 1.13 6.56 -2.01 -2.48 116.57 119.67 2npu h LYS 2066Ca 0.48 0.07 -0.04 0.00 -1.06 0.00 0.00 60.65 60.09 2npu h LYS 2066Cb 0.44 0.22 -0.01 0.00 -0.57 0.00 0.00 32.23 32.31 2npu h LYS 2066CO -0.24 -0.64 -0.10 1.49 -2.06 0.00 0.00 179.45 177.90 2npu h GLU 2067N -1.01 0.22 -0.65 3.15 4.57 -1.75 -1.86 114.58 117.25 2npu h GLU 2067Ca -0.10 -0.04 0.14 0.00 -1.18 0.00 0.00 59.36 58.18 2npu h GLU 2067Cb 0.77 -0.03 -0.04 0.00 -0.16 0.00 0.00 28.75 29.29 2npu h GLU 2067CO 0.17 0.33 0.44 1.15 -1.18 0.00 0.00 179.01 179.92 2npu h THR 2068N 0.21 0.79 -0.07 0.32 2.02 0.24 0.23 112.91 116.65 2npu h THR 2068Ca 0.04 -0.09 -0.18 0.00 0.77 0.00 0.00 66.41 66.95 2npu h THR 2068Cb 0.31 0.50 0.01 0.00 -1.74 0.00 0.00 68.15 67.23 2npu h THR 2068CO 0.02 0.05 -0.67 0.28 0.37 0.00 0.00 175.52 175.56 2npu h SER 2069N 0.26 0.72 0.27 4.18 0.02 -0.91 -1.86 113.55 116.23 2npu h SER 2069Ca 0.31 -0.68 -0.01 0.00 -0.84 0.00 0.00 61.79 60.57 2npu h SER 2069Cb 0.86 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 63.19 2npu h SER 2069CO -0.07 1.29 -0.13 0.15 -1.14 0.00 0.00 176.83 176.93 2npu h PHE 2070N 0.20 -0.33 0.00 3.45 3.57 -0.94 1.28 116.94 124.17 2npu h PHE 2070Ca -0.06 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.42 2npu h PHE 2070Cb 1.33 0.11 -0.00 0.00 2.79 0.00 0.00 35.95 40.18 2npu h PHE 2070CO 0.11 -0.11 -0.04 -0.97 -2.23 0.00 0.00 178.31 175.08 2npu h ASN 2071N -0.50 0.00 0.05 0.41 -1.24 -0.73 0.13 115.58 113.70 2npu h ASN 2071Ca -0.04 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.97 2npu h ASN 2071Cb 0.37 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.42 2npu h ASN 2071CO 0.06 0.04 -0.02 1.56 -1.29 0.00 0.00 177.43 177.77 2npu h GLN 2072N 0.00 -0.07 -0.81 6.67 1.08 -0.85 0.91 115.11 122.04 2npu h GLN 2072Ca -0.00 0.00 0.20 0.00 -1.45 0.00 0.00 58.65 57.40 2npu h GLN 2072Cb 0.06 0.02 -0.05 0.00 -0.05 0.00 0.00 27.48 27.46 2npu h GLN 2072CO 0.00 0.49 0.56 0.00 -0.95 0.00 0.00 178.83 178.93 2npu h ALA 2073N -0.33 2.39 0.01 3.87 0.00 0.20 0.84 119.26 126.24 2npu h ALA 2073Ca -0.01 -0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.60 2npu h ALA 2073Cb 0.59 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.33 2npu h ALA 2073CO 0.01 -0.63 -1.78 0.66 0.00 0.00 0.00 179.25 177.51 2npu n TYR 2074N -4.43 0.95 -0.40 0.00 4.02 0.01 -4.07 117.16 113.24 2npu n TYR 2074Ca 0.17 0.33 0.39 0.00 -0.01 0.00 0.00 57.90 58.77 2npu n TYR 2074Cb 0.72 -1.17 0.67 0.00 -0.02 0.00 0.00 39.34 39.53 2npu n TYR 2074CO 0.00 0.00 0.00 0.78 -1.01 0.00 0.00 176.86 176.63 2npu h GLY 2075N 3.36 0.00 0.84 2.72 0.00 0.34 1.57 103.07 111.89 2npu h GLY 2075Ca -0.32 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 46.90 2npu h GLY 2075CO 0.08 0.00 -0.34 -0.09 0.00 0.00 0.00 176.54 176.19 2npu h ARG 2076N 0.00 0.50 0.34 4.80 1.12 -1.69 -0.49 114.38 118.96 2npu h ARG 2076Ca 0.65 -0.33 -0.02 0.00 -1.11 0.00 0.00 59.98 59.17 2npu h ARG 2076Cb 3.01 0.05 0.00 0.00 -0.01 0.00 0.00 29.97 33.02 2npu h ARG 2076CO -0.01 0.94 -0.16 -0.44 -3.11 0.00 0.00 179.97 177.20 2npu h ASP 2077N 0.12 -0.38 -0.76 -3.80 5.19 0.19 -1.68 116.42 115.30 2npu h ASP 2077Ca 0.00 -0.16 0.13 0.00 -0.62 0.00 0.00 57.03 56.38 2npu h ASP 2077Cb 0.94 0.10 -0.09 0.00 0.18 0.00 0.00 39.33 40.46 2npu h ASP 2077CO 0.07 -0.01 0.34 -0.07 -3.12 0.00 0.00 179.24 176.46 2npu h LEU 2078N -0.80 0.38 -0.14 1.55 4.07 -1.15 0.66 115.31 119.87 2npu h LEU 2078Ca -0.05 0.09 0.03 0.00 0.08 0.00 0.00 57.88 58.04 2npu h LEU 2078Cb 0.52 0.04 -0.04 0.00 1.08 0.00 0.00 40.66 42.27 2npu h LEU 2078CO 0.08 0.17 -0.08 -0.03 -1.08 0.00 0.00 178.44 177.49 2npu h MET 2079N 0.52 -0.08 -0.05 1.13 4.05 -0.99 0.82 114.93 120.33 2npu h MET 2079Ca 0.41 0.01 -0.01 0.00 -0.28 0.00 0.00 59.70 59.83 2npu h MET 2079Cb 0.57 0.02 -0.00 0.00 -0.80 0.00 0.00 31.60 31.39 2npu h MET 2079CO -0.36 -0.05 0.00 1.49 0.23 0.00 0.00 176.91 178.22 2npu h GLU 2080N -0.08 0.09 -0.84 0.39 4.81 -0.21 -1.64 114.58 117.09 2npu h GLU 2080Ca 0.08 -0.02 0.08 0.00 -0.13 0.00 0.00 59.36 59.37 2npu h GLU 2080Cb 0.20 -0.01 -0.07 0.00 0.63 0.00 0.00 28.75 29.51 2npu h GLU 2080CO -0.19 0.34 0.49 0.00 -0.73 0.00 0.00 179.01 178.93 2npu h ALA 2081N 0.74 1.18 -0.65 2.92 0.00 0.53 0.49 119.26 124.47 2npu h ALA 2081Ca 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 2npu h ALA 2081Cb 0.30 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.89 2npu h ALA 2081CO 0.00 0.16 0.35 0.37 0.00 0.00 0.00 179.25 180.13 2npu h GLN 2082N 0.85 0.89 -0.54 0.00 4.15 0.86 0.88 115.11 122.21 2npu h GLN 2082Ca 0.39 -0.09 -0.07 0.00 0.77 0.00 0.00 58.65 59.65 2npu h GLN 2082Cb 0.30 -0.18 -0.02 0.00 0.21 0.00 0.00 27.48 27.79 2npu h GLN 2082CO -0.22 0.66 0.05 1.49 -1.93 0.00 0.00 178.83 178.88 2npu h GLU 2083N 0.90 0.88 0.00 1.69 4.81 0.04 -1.17 114.58 121.74 2npu h GLU 2083Ca 0.23 -0.22 -0.06 0.00 -0.13 0.00 0.00 59.36 59.17 2npu h GLU 2083Cb 0.03 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.29 2npu h GLU 2083CO -0.04 0.84 -0.31 -1.49 -0.73 0.00 0.00 179.01 177.29 2npu h TRP 2084N 0.83 0.00 0.61 0.92 4.06 -0.36 -1.46 115.95 120.54 2npu h TRP 2084Ca 0.17 0.00 -0.03 0.00 2.06 0.00 0.00 58.89 61.09 2npu h TRP 2084Cb 0.41 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 28.58 2npu h TRP 2084CO 0.02 0.31 -0.29 0.00 -3.56 0.00 0.00 178.44 174.92 2npu h ARG 2086N -1.14 0.00 0.06 0.00 0.11 -1.29 0.12 114.38 112.24 2npu h ARG 2086Ca -0.08 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 59.99 2npu h ARG 2086Cb 0.67 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.75 2npu h ARG 2086CO 0.14 0.09 -0.03 0.87 0.10 0.00 0.00 179.97 181.14 2npu h LYS 2087N 0.00 -0.07 -0.22 0.08 1.57 -1.10 -0.11 116.57 116.71 2npu h LYS 2087Ca -0.00 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.65 2npu h LYS 2087Cb 0.17 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.50 2npu h LYS 2087CO 0.01 0.03 -0.40 -0.92 -0.57 0.00 0.00 179.45 177.60 2npu h TYR 2088N -0.16 0.83 -0.80 -1.35 5.03 -0.70 1.60 116.97 121.43 2npu h TYR 2088Ca -0.01 -0.29 0.11 0.00 2.58 0.00 0.00 58.73 61.12 2npu h TYR 2088Cb 0.14 -0.16 -0.06 0.00 1.55 0.00 0.00 36.73 38.20 2npu h TYR 2088CO -0.05 1.06 0.52 0.52 -1.32 0.00 0.00 178.16 178.89 2npu h MET 2089N 0.37 0.65 0.00 1.82 2.86 -0.67 1.44 114.93 121.39 2npu h MET 2089Ca 0.01 -0.04 -0.10 0.00 -2.06 0.00 0.00 59.70 57.51 2npu h MET 2089Cb 0.99 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 32.49 2npu h MET 2089CO 0.09 0.43 -1.05 1.63 1.06 0.00 0.00 176.91 179.07 2npu n LYS 2090N -4.51 0.51 0.33 1.72 4.76 -0.06 -4.64 118.16 116.26 2npu n LYS 2090Ca 0.14 0.42 -0.13 0.00 -2.87 0.00 0.00 58.31 55.87 2npu n LYS 2090Cb 0.39 -1.61 -0.06 0.00 -1.84 0.00 0.00 35.03 31.91 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 -0.72 -0.39 4.39 0.87 0.24 -3.49 113.55 113.44 2npu h SER 2091Ca -0.16 0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.43 2npu h SER 2091Cb 0.93 0.19 0.00 0.00 -0.44 0.00 0.00 62.40 63.08 2npu h SER 2091CO -0.10 -0.46 0.00 0.61 -0.53 0.00 0.00 176.83 176.35 2npu n GLY 2092N -1.00 0.20 3.30 5.77 0.00 0.49 -4.98 105.19 108.98 2npu n GLY 2092Ca -0.11 -0.61 0.03 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.09 -1.14 0.56 1.61 2.47 -1.26 -5.01 114.94 112.09 2npu s ASN 2093Ca 0.00 0.98 0.29 0.00 0.42 0.00 0.00 52.86 54.55 2npu s ASN 2093Cb 0.00 2.06 1.46 0.00 -1.45 0.00 0.00 41.25 43.32 2npu s ASN 2093CO 0.00 -0.21 1.92 0.58 -3.72 0.00 0.00 177.10 175.67 2npu h VAL 2094N 5.87 0.52 -0.20 -5.21 2.07 -1.98 0.38 116.25 117.70 2npu h VAL 2094Ca -0.20 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.38 2npu h VAL 2094Cb 1.14 0.62 -0.06 0.00 -1.52 0.00 0.00 31.29 31.47 2npu h VAL 2094CO 0.16 0.00 -0.23 0.50 0.02 0.00 0.00 177.57 178.02 2npu h LYS 2095N 0.00 -0.24 -0.28 1.57 3.64 -1.99 1.83 116.57 121.09 2npu h LYS 2095Ca 0.30 0.02 -0.08 0.00 -1.27 0.00 0.00 60.65 59.62 2npu h LYS 2095Cb 1.33 0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 33.19 2npu h LYS 2095CO -0.00 -0.16 -0.17 -0.44 -2.27 0.00 0.00 179.45 176.41 2npu h ASP 2096N -0.25 0.49 -0.36 4.20 3.32 -1.27 -1.53 116.42 121.01 2npu h ASP 2096Ca 0.12 -0.14 -0.05 0.00 0.02 0.00 0.00 57.03 56.99 2npu h ASP 2096Cb 0.44 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 39.85 2npu h ASP 2096CO -0.35 0.68 0.05 0.25 -1.72 0.00 0.00 179.24 178.15 2npu h LEU 2097N 0.46 0.59 0.21 1.55 6.46 -0.42 -1.42 115.31 122.74 2npu h LEU 2097Ca 0.08 -0.27 -0.01 0.00 -0.12 0.00 0.00 57.88 57.56 2npu h LEU 2097Cb 0.56 -0.16 -0.00 0.00 -0.73 0.00 0.00 40.66 40.33 2npu h LEU 2097CO 0.04 0.71 -0.12 0.74 -0.62 0.00 0.00 178.44 179.19 2npu h THR 2098N 0.45 0.75 -0.42 1.05 2.02 0.31 0.98 112.91 118.05 2npu h THR 2098Ca 0.11 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.37 2npu h THR 2098Cb 0.38 0.75 -0.07 0.00 -1.74 0.00 0.00 68.15 67.47 2npu h THR 2098CO 0.01 0.00 -0.03 1.56 0.37 0.00 0.00 175.52 177.43 2npu h GLN 2099N -0.31 0.07 -0.27 6.66 1.08 -1.21 0.59 115.11 121.72 2npu h GLN 2099Ca -0.02 -0.00 0.03 0.00 -1.45 0.00 0.00 58.65 57.20 2npu h GLN 2099Cb 0.25 -0.02 -0.03 0.00 -0.05 0.00 0.00 27.48 27.64 2npu h GLN 2099CO 0.03 0.05 0.10 0.00 -0.95 0.00 0.00 178.83 178.05 2npu h ALA 2100N 1.38 0.31 -0.33 3.87 0.00 -0.98 0.60 119.26 124.11 2npu h ALA 2100Ca 0.21 0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.16 2npu h ALA 2100Cb 0.30 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 2npu h ALA 2100CO -0.37 -0.31 0.22 -1.49 0.00 0.00 0.00 179.25 177.31 2npu h TRP 2101N 0.22 0.38 0.16 0.00 4.06 0.45 -1.20 115.95 120.02 2npu h TRP 2101Ca 0.12 0.01 -0.01 0.00 2.06 0.00 0.00 58.89 61.07 2npu h TRP 2101Cb 0.08 -0.13 0.00 0.00 -1.00 0.00 0.00 29.16 28.12 2npu h TRP 2101CO -0.13 0.23 -0.08 0.22 -3.56 0.00 0.00 178.44 175.13 2npu h ASP 2102N 0.40 -0.18 0.05 -3.49 3.58 0.23 0.71 116.42 117.71 2npu h ASP 2102Ca 0.13 0.00 0.02 0.00 0.42 0.00 0.00 57.03 57.60 2npu h ASP 2102Cb 0.03 0.05 -0.03 0.00 1.72 0.00 0.00 39.33 41.10 2npu h ASP 2102CO -0.03 -0.13 -0.18 -0.07 -2.88 0.00 0.00 179.24 175.96 2npu h LEU 2103N -0.22 -0.51 -0.48 2.28 4.07 -0.20 -1.66 115.31 118.58 2npu h LEU 2103Ca -0.02 0.07 0.04 0.00 0.08 0.00 0.00 57.88 58.05 2npu h LEU 2103Cb 0.17 0.21 -0.04 0.00 1.08 0.00 0.00 40.66 42.07 2npu h LEU 2103CO 0.04 -0.25 0.24 1.88 -1.08 0.00 0.00 178.44 179.26 2npu h TYR 2104N -0.32 0.44 -0.71 1.13 0.05 -1.04 -1.77 116.97 114.75 2npu h TYR 2104Ca 0.04 0.02 0.15 0.00 0.05 0.00 0.00 58.73 58.99 2npu h TYR 2104Cb 0.37 -0.13 -0.10 0.00 1.01 0.00 0.00 36.73 37.88 2npu h TYR 2104CO -0.21 0.21 0.17 -0.92 -1.05 0.00 0.00 178.16 176.37 2npu h TYR 2105N 0.47 0.27 -0.59 4.88 3.20 0.99 0.51 116.97 126.71 2npu h TYR 2105Ca 0.21 0.04 -0.04 0.00 3.14 0.00 0.00 58.73 62.08 2npu h TYR 2105Cb 0.12 -0.01 -0.03 0.00 1.54 0.00 0.00 36.73 38.36 2npu h TYR 2105CO -0.11 -0.06 0.22 1.25 -1.64 0.00 0.00 178.16 177.82 2npu h HIS 2106N 0.28 0.91 0.56 -3.82 2.76 -0.65 1.86 115.15 117.05 2npu h HIS 2106Ca 0.39 -0.08 -0.03 0.00 -2.20 0.00 0.00 60.37 58.46 2npu h HIS 2106Cb 0.65 -0.27 0.01 0.00 1.55 0.00 0.00 27.41 29.34 2npu h HIS 2106CO -0.25 0.74 -0.27 0.28 -1.30 0.00 0.00 177.93 177.13 2npu h VAL 2107N 0.82 0.44 0.00 5.26 2.07 0.03 0.78 116.25 125.65 2npu h VAL 2107Ca 0.19 -0.03 -0.07 0.00 0.82 0.00 0.00 66.70 67.62 2npu h VAL 2107Cb 0.23 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 30.44 2npu h VAL 2107CO -0.01 0.00 -0.33 -0.26 0.02 0.00 0.00 177.57 176.99 2npu h PHE 2108N -0.77 0.00 0.00 1.57 -1.00 0.02 -1.92 116.94 114.84 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 0.59 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.13 2npu h PHE 2108CO -0.03 0.33 -0.44 -0.09 -1.61 0.00 0.00 178.31 176.47 2npu h ARG 2109N 0.00 0.00 0.01 1.51 2.43 0.33 -3.29 114.38 115.36 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 0.71 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.26 2npu h ARG 2109CO 0.04 0.44 -0.00 0.00 -1.51 0.00 0.00 179.97 178.94 2npu h ARG 2110N 0.00 -0.01 -1.63 0.20 2.47 0.11 -0.64 114.38 114.88 2npu h ARG 2110Ca -0.00 0.00 0.47 0.00 -1.26 0.00 0.00 59.98 59.19 2npu h ARG 2110Cb 1.19 0.00 -0.07 0.00 -1.65 0.00 0.00 29.97 29.45 2npu h ARG 2110CO 0.06 0.82 1.24 -0.84 0.56 0.00 0.00 179.97 181.80 2npu h ILE 2111N -0.93 0.11 0.00 2.04 3.07 -1.44 0.35 117.51 120.71 2npu h ILE 2111Ca -0.00 0.00 -0.28 0.00 1.55 0.00 0.00 64.86 66.13 2npu h ILE 2111Cb 0.83 0.12 -0.04 0.00 -0.27 0.00 0.00 36.82 37.46 2npu h ILE 2111CO 0.00 0.00 -1.52 -1.54 -1.05 0.00 0.00 178.15 174.04 2npu n SER 2112N -3.90 1.88 -4.19 2.16 3.41 -1.22 -4.96 113.62 106.79 2npu n SER 2112Ca 0.36 0.41 -0.35 0.00 -0.26 0.00 0.00 58.87 59.03 2npu n SER 2112Cb 1.74 -0.94 0.12 0.00 -0.26 0.00 0.00 64.21 64.87 2npu n SER 2112CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2npu n LYS 2113N -4.40 -0.89 -0.52 4.33 4.76 0.12 -5.13 118.16 116.44 2npu n LYS 2113Ca -0.37 -0.24 0.00 0.00 -2.87 0.00 0.00 58.31 54.83 2npu n LYS 2113Cb 0.72 -1.47 0.00 0.00 -1.84 0.00 0.00 35.03 32.44 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97