#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu h GLU 2015N 0.00 0.00 -0.20 0.03 4.11 -2.00 -3.45 114.58 113.07 2npu h GLU 2015Ca 0.00 0.00 -0.09 0.00 0.07 0.00 0.00 59.36 59.34 2npu h GLU 2015Cb 0.00 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 2npu h GLU 2015CO 0.00 0.00 -0.08 1.28 0.07 0.00 0.00 179.01 180.28 2npu n LEU 2016N -2.67 0.28 -1.59 3.06 4.77 -1.26 -4.51 117.00 115.08 2npu n LEU 2016Ca 0.01 0.10 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 2npu n LEU 2016Cb 0.26 -2.14 0.00 0.00 -2.33 0.00 0.00 43.42 39.21 2npu n LEU 2016CO 0.23 -0.80 -0.45 -0.38 -1.33 0.00 0.00 177.39 174.66 2npu n ILE 2017N -2.30 -5.30 -3.51 -0.08 -0.00 -1.26 -4.85 119.36 102.07 2npu n ILE 2017Ca -0.04 2.39 -0.41 0.00 -0.00 0.00 0.00 62.75 64.68 2npu n ILE 2017Cb 0.43 -3.27 -0.10 0.00 -0.00 0.00 0.00 39.64 36.69 2npu n ILE 2017CO 0.00 0.00 0.00 -0.60 -0.00 0.00 0.00 176.55 175.95 2npu s ARG 2018N -3.61 3.33 -0.02 0.38 6.06 -1.26 -5.06 118.95 118.77 2npu s ARG 2018Ca 0.00 -0.76 0.02 0.00 -2.50 0.00 0.00 55.73 52.49 2npu s ARG 2018Cb 0.00 -3.86 0.00 0.00 0.06 0.00 0.00 34.95 31.15 2npu s ARG 2018CO 0.00 -0.54 -0.09 0.54 -2.50 0.00 0.00 175.30 172.71 2npu s VAL 2019N 1.71 0.76 -0.05 7.11 0.11 -1.26 -5.02 120.40 123.76 2npu s VAL 2019Ca 0.06 -0.35 0.23 0.00 -2.93 0.00 0.00 61.98 58.98 2npu s VAL 2019Cb -0.18 -0.68 0.23 0.00 -1.53 0.00 0.00 36.38 34.22 2npu s VAL 2019CO 0.10 0.24 1.71 1.55 -3.33 0.00 0.00 175.10 175.38 2npu h PRO 2020N 6.36 0.00 -4.26 1.54 0.13 -2.00 -3.39 132.00 130.38 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 -0.33 0.00 0.13 0.00 0.00 31.00 31.97 2npu h PRO 2020CO 0.49 0.22 -0.45 0.96 -0.23 0.00 0.00 178.00 178.99 2npu s ILE 2021N -3.40 3.70 0.00 -3.56 -0.00 -1.26 -4.45 121.20 112.22 2npu s ILE 2021Ca 0.03 -2.14 0.00 0.00 -0.00 0.00 0.00 60.65 58.53 2npu s ILE 2021Cb 0.08 -3.47 0.00 0.00 -0.00 0.00 0.00 42.46 39.07 2npu s ILE 2021CO 0.66 -0.76 0.00 -0.11 -0.00 0.00 0.00 174.94 174.73 2npu n LEU 2022N 4.48 0.00 0.11 0.37 -0.00 -1.26 -4.97 117.00 115.73 2npu n LEU 2022Ca -0.02 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 55.86 2npu n LEU 2022Cb 0.41 0.00 -0.08 0.00 -0.00 0.00 0.00 43.42 43.75 2npu n LEU 2022CO 0.36 0.00 0.70 -0.50 -0.00 0.00 0.00 177.39 177.95 2npu h TRP 2023N 0.00 -0.24 -0.96 1.96 4.06 -1.94 -1.75 115.95 117.08 2npu h TRP 2023Ca 0.00 -0.01 0.28 0.00 2.06 0.00 0.00 58.89 61.22 2npu h TRP 2023Cb 0.00 0.08 -0.04 0.00 -1.00 0.00 0.00 29.16 28.20 2npu h TRP 2023CO 0.00 0.00 0.92 0.45 -3.56 0.00 0.00 178.44 176.26 2npu h HIS 2024N -0.45 0.00 -0.15 0.49 3.86 -1.94 2.22 115.15 119.17 2npu h HIS 2024Ca -0.03 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.03 2npu h HIS 2024Cb 0.35 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.81 2npu h HIS 2024CO -0.01 0.00 -0.54 1.49 0.86 0.00 0.00 177.93 179.73 2npu h GLU 2025N 0.00 0.45 -0.03 2.45 4.22 -1.53 -1.50 114.58 118.64 2npu h GLU 2025Ca 0.46 -0.28 -0.12 0.00 0.08 0.00 0.00 59.36 59.49 2npu h GLU 2025Cb 2.30 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 31.56 2npu h GLU 2025CO -0.00 0.87 -0.56 0.00 -2.18 0.00 0.00 179.01 177.14 2npu h MET 2026N 0.35 0.08 0.04 1.92 -0.00 0.38 -1.47 114.93 116.22 2npu h MET 2026Ca 0.01 -0.05 -0.00 0.00 -0.00 0.00 0.00 59.70 59.66 2npu h MET 2026Cb 1.06 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.66 2npu h MET 2026CO 0.10 0.62 -0.02 -1.49 -0.00 0.00 0.00 176.91 176.12 2npu h TRP 2027N 0.06 -0.05 0.24 -0.10 4.06 -1.23 1.19 115.95 120.12 2npu h TRP 2027Ca -0.00 -0.00 0.01 0.00 2.06 0.00 0.00 58.89 60.95 2npu h TRP 2027Cb 1.01 0.02 -0.04 0.00 -1.00 0.00 0.00 29.16 29.15 2npu h TRP 2027CO 0.01 0.54 -0.47 1.25 -3.56 0.00 0.00 178.44 176.20 2npu h HIS 2028N -0.70 -1.33 -0.26 0.49 -0.00 -1.25 0.66 115.15 112.77 2npu h HIS 2028Ca -0.01 0.03 -0.10 0.00 -0.00 0.00 0.00 60.37 60.29 2npu h HIS 2028Cb 0.61 0.55 -0.01 0.00 -0.00 0.00 0.00 27.41 28.56 2npu h HIS 2028CO 0.13 -0.59 -0.28 1.05 -0.00 0.00 0.00 177.93 178.25 2npu h GLU 2029N -0.79 0.51 0.58 5.26 -0.00 -1.36 -0.80 114.58 117.98 2npu h GLU 2029Ca -0.01 -0.21 -0.03 0.00 -0.00 0.00 0.00 59.36 59.11 2npu h GLU 2029Cb 0.76 -0.02 0.00 0.00 -0.00 0.00 0.00 28.75 29.49 2npu h GLU 2029CO -0.19 0.74 -0.31 0.78 -0.00 0.00 0.00 179.01 180.02 2npu h GLY 2030N 1.03 -0.94 1.52 1.06 0.00 0.22 -1.36 103.07 104.59 2npu h GLY 2030Ca 0.06 0.37 0.03 0.00 0.00 0.00 0.00 47.33 47.79 2npu h GLY 2030CO 0.05 -0.33 0.26 -2.00 0.00 0.00 0.00 176.54 174.52 2npu h LEU 2031N -0.82 0.35 -0.07 3.11 5.85 0.27 -0.24 115.31 123.76 2npu h LEU 2031Ca -0.08 -0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.68 2npu h LEU 2031Cb 0.64 -0.08 -0.05 0.00 0.37 0.00 0.00 40.66 41.54 2npu h LEU 2031CO 0.10 0.24 -0.24 -0.33 -0.34 0.00 0.00 178.44 177.88 2npu h GLU 2032N 0.41 -0.33 0.05 1.25 5.08 -0.81 1.32 114.58 121.56 2npu h GLU 2032Ca 0.16 0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.54 2npu h GLU 2032Cb 0.12 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.45 2npu h GLU 2032CO -0.04 -0.22 -0.03 1.49 -1.00 0.00 0.00 179.01 179.22 2npu h GLU 2033N -0.34 -0.07 -0.47 2.33 4.81 -0.60 -0.74 114.58 119.50 2npu h GLU 2033Ca 0.08 0.00 0.09 0.00 -0.13 0.00 0.00 59.36 59.41 2npu h GLU 2033Cb 0.46 0.02 -0.08 0.00 0.63 0.00 0.00 28.75 29.77 2npu h GLU 2033CO -0.26 0.34 -0.04 0.00 -0.73 0.00 0.00 179.01 178.32 2npu h ALA 2034N 0.40 0.40 -0.75 2.92 0.00 -0.84 0.18 119.26 121.58 2npu h ALA 2034Ca -0.01 0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 2npu h ALA 2034Cb 0.45 0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.49 2npu h ALA 2034CO 0.01 -0.41 0.41 0.66 0.00 0.00 0.00 179.25 179.92 2npu h SER 2035N 0.07 0.93 -0.48 0.00 4.64 0.17 -1.24 113.55 117.64 2npu h SER 2035Ca 0.24 -0.08 -0.00 0.00 -0.47 0.00 0.00 61.79 61.47 2npu h SER 2035Cb 0.36 -0.24 -0.02 0.00 -0.31 0.00 0.00 62.40 62.19 2npu h SER 2035CO -0.43 0.75 0.29 -0.09 -0.87 0.00 0.00 176.83 176.49 2npu h ARG 2036N 1.05 0.67 -0.08 4.77 2.43 0.83 0.17 114.38 124.21 2npu h ARG 2036Ca 0.26 -0.06 -0.04 0.00 -0.81 0.00 0.00 59.98 59.34 2npu h ARG 2036Cb 0.03 -0.14 -0.00 0.00 -0.42 0.00 0.00 29.97 29.44 2npu h ARG 2036CO -0.04 0.48 -0.12 -0.07 -1.51 0.00 0.00 179.97 178.71 2npu h LEU 2037N 0.69 0.25 0.48 3.80 3.38 0.14 1.63 115.31 125.67 2npu h LEU 2037Ca 0.18 -0.52 -0.02 0.00 0.09 0.00 0.00 57.88 57.61 2npu h LEU 2037Cb -0.02 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.66 2npu h LEU 2037CO -0.03 0.72 -0.28 0.22 0.09 0.00 0.00 178.44 179.16 2npu h TYR 2038N -0.22 -0.74 -0.09 1.13 3.20 -0.74 0.12 116.97 119.63 2npu h TYR 2038Ca 0.01 -0.01 -0.10 0.00 3.14 0.00 0.00 58.73 61.77 2npu h TYR 2038Cb 0.66 0.26 0.00 0.00 1.54 0.00 0.00 36.73 39.20 2npu h TYR 2038CO 0.10 -0.44 -0.32 0.74 -1.64 0.00 0.00 178.16 176.60 2npu h PHE 2039N -0.72 0.49 0.14 -3.82 -1.00 -0.75 -3.35 116.94 107.93 2npu h PHE 2039Ca -0.06 -0.21 0.00 0.00 2.81 0.00 0.00 57.97 60.52 2npu h PHE 2039Cb 0.58 -0.08 -0.02 0.00 3.61 0.00 0.00 35.95 40.04 2npu h PHE 2039CO -0.09 0.93 -0.27 0.78 -1.61 0.00 0.00 178.31 178.06 2npu h GLY 2040N -0.09 -1.12 0.00 -1.45 0.00 0.24 -3.46 103.07 97.19 2npu h GLY 2040Ca -0.01 0.54 0.00 0.00 0.00 0.00 0.00 47.33 47.85 2npu h GLY 2040CO 0.07 -0.35 0.00 -1.84 0.00 0.00 0.00 176.54 174.42 2npu n GLU 2041N -3.99 1.97 -0.94 4.80 0.28 0.40 -5.03 120.64 118.13 2npu n GLU 2041Ca -0.05 0.00 -0.10 0.00 -0.16 0.00 0.00 57.16 56.85 2npu n GLU 2041Cb 0.22 0.00 0.20 0.00 1.43 0.00 0.00 31.44 33.29 2npu n GLU 2041CO 0.00 0.00 0.00 2.89 -0.16 0.00 0.00 177.13 179.86 2npu n ARG 2042N 0.00 1.99 -3.41 3.44 -4.01 -1.26 -4.19 116.66 109.23 2npu n ARG 2042Ca 0.00 -3.14 -0.44 0.00 -1.04 0.00 0.00 57.85 53.24 2npu n ARG 2042Cb 0.00 -1.93 -0.02 0.00 -3.04 0.00 0.00 32.46 27.47 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 -3.04 0.00 0.00 177.63 173.79 2npu s ASN 2043N -2.15 6.83 0.57 2.89 -0.87 -1.26 -4.83 114.94 116.12 2npu s ASN 2043Ca 0.48 -3.33 0.38 0.00 -1.57 0.00 0.00 52.86 48.82 2npu s ASN 2043Cb 0.43 -2.14 1.91 0.00 -0.02 0.00 0.00 41.25 41.43 2npu s ASN 2043CO 0.03 -0.35 2.15 0.58 -2.57 0.00 0.00 177.10 176.94 2npu h VAL 2044N 4.13 0.00 -0.96 1.60 2.07 -1.88 -1.99 116.25 119.22 2npu h VAL 2044Ca 0.14 -0.16 0.22 0.00 0.82 0.00 0.00 66.70 67.73 2npu h VAL 2044Cb 0.91 1.09 -0.08 0.00 -1.52 0.00 0.00 31.29 31.69 2npu h VAL 2044CO 0.90 0.00 0.63 0.07 0.02 0.00 0.00 177.57 179.19 2npu h LYS 2045N 0.00 0.42 -0.10 1.57 -0.00 -1.97 0.12 116.57 116.60 2npu h LYS 2045Ca 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 60.65 60.64 2npu h LYS 2045Cb 0.17 -0.09 -0.01 0.00 -0.00 0.00 0.00 32.23 32.29 2npu h LYS 2045CO 0.00 0.28 0.02 0.78 -0.00 0.00 0.00 179.45 180.53 2npu h GLY 2046N 0.43 0.11 1.01 0.07 0.00 -1.72 1.78 103.07 104.75 2npu h GLY 2046Ca 0.52 -0.01 -0.03 0.00 0.00 0.00 0.00 47.33 47.81 2npu h GLY 2046CO -0.23 0.01 0.30 1.98 0.00 0.00 0.00 176.54 178.60 2npu h MET 2047N 0.07 1.00 -0.18 4.80 1.85 -1.00 0.41 114.93 121.89 2npu h MET 2047Ca 0.04 -0.17 -0.21 0.00 -0.61 0.00 0.00 59.70 58.75 2npu h MET 2047Cb 0.03 -0.17 0.01 0.00 0.43 0.00 0.00 31.60 31.90 2npu h MET 2047CO -0.05 0.82 -0.72 0.74 -0.40 0.00 0.00 176.91 177.29 2npu h PHE 2048N 0.96 1.02 0.00 1.39 0.04 -0.83 -1.92 116.94 117.60 2npu h PHE 2048Ca 0.23 -0.43 0.00 0.00 2.80 0.00 0.00 57.97 60.57 2npu h PHE 2048Cb 0.17 -0.17 0.00 0.00 2.20 0.00 0.00 35.95 38.15 2npu h PHE 2048CO 0.01 1.26 0.00 -0.85 -0.60 0.00 0.00 178.31 178.13 2npu n GLU 2049N -3.94 0.21 0.02 1.51 -0.00 0.60 -0.24 120.64 118.80 2npu n GLU 2049Ca -0.06 0.29 -0.21 0.00 -0.00 0.00 0.00 57.16 57.17 2npu n GLU 2049Cb 0.72 -1.80 -0.14 0.00 -0.00 0.00 0.00 31.44 30.22 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 1.09 0.01 3.84 2.07 0.02 -3.34 116.25 119.95 2npu h VAL 2050Ca 0.00 -2.43 -0.09 0.00 0.82 0.00 0.00 66.70 65.00 2npu h VAL 2050Cb 0.55 2.79 0.01 0.00 -1.52 0.00 0.00 31.29 33.12 2npu h VAL 2050CO 0.00 0.72 -0.34 -0.07 0.02 0.00 0.00 177.57 177.89 2npu h LEU 2051N -0.28 0.28 -0.73 2.57 4.07 -1.28 -2.24 115.31 117.71 2npu h LEU 2051Ca -0.28 -0.81 0.11 0.00 0.08 0.00 0.00 57.88 56.97 2npu h LEU 2051Cb 1.78 -0.09 -0.11 0.00 1.08 0.00 0.00 40.66 43.32 2npu h LEU 2051CO 0.08 1.06 -0.30 -0.62 -1.08 0.00 0.00 178.44 177.58 2npu n GLU 2052N -4.43 -0.18 -0.01 1.13 -0.58 0.67 0.27 120.64 117.50 2npu n GLU 2052Ca -0.10 1.12 -0.12 0.00 -0.42 0.00 0.00 57.16 57.64 2npu n GLU 2052Cb 0.56 -1.66 -0.10 0.00 -0.57 0.00 0.00 31.44 29.68 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 2npu h PRO 2053N 0.00 -0.07 -0.33 3.49 0.13 -1.68 -0.64 132.00 132.91 2npu h PRO 2053Ca 0.24 0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.44 2npu h PRO 2053Cb 0.42 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.48 2npu h PRO 2053CO -0.72 0.56 -0.38 -0.07 -0.23 0.00 0.00 178.00 177.16 2npu h LEU 2054N -0.82 -1.25 0.31 1.56 4.07 -0.24 1.78 115.31 120.72 2npu h LEU 2054Ca -0.01 0.19 -0.02 0.00 0.08 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.65 0.55 0.00 0.00 1.08 0.00 0.00 40.66 42.95 2npu h LEU 2054CO 0.01 -0.36 -0.15 0.45 -1.08 0.00 0.00 178.44 177.31 2npu h HIS 2055N -0.34 -0.38 -0.41 1.13 3.86 0.36 -1.89 115.15 117.47 2npu h HIS 2055Ca 0.13 -0.01 0.09 0.00 -1.16 0.00 0.00 60.37 59.42 2npu h HIS 2055Cb 0.57 0.13 -0.09 0.00 1.06 0.00 0.00 27.41 29.08 2npu h HIS 2055CO -0.55 -0.22 -0.18 0.00 0.86 0.00 0.00 177.93 177.84 2npu h ALA 2056N 0.26 0.14 -1.00 2.45 0.00 -0.15 0.21 119.26 121.16 2npu h ALA 2056Ca -0.04 0.15 0.21 0.00 0.00 0.00 0.00 54.91 55.22 2npu h ALA 2056Cb 0.33 0.44 -0.10 0.00 0.00 0.00 0.00 17.79 18.46 2npu h ALA 2056CO 0.07 -0.54 0.62 1.98 0.00 0.00 0.00 179.25 181.38 2npu h MET 2057N -0.10 0.65 -0.10 0.00 -1.53 0.29 0.52 114.93 114.66 2npu h MET 2057Ca 0.20 -0.04 -0.09 0.00 -3.44 0.00 0.00 59.70 56.34 2npu h MET 2057Cb 0.41 -0.15 -0.01 0.00 -0.55 0.00 0.00 31.60 31.30 2npu h MET 2057CO -0.47 0.43 -0.32 0.52 0.14 0.00 0.00 176.91 177.20 2npu h MET 2058N 0.67 0.20 0.07 0.39 2.86 0.18 2.01 114.93 121.31 2npu h MET 2058Ca 0.58 -0.08 -0.00 0.00 -2.06 0.00 0.00 59.70 58.14 2npu h MET 2058Cb 1.03 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.68 2npu h MET 2058CO -0.36 0.51 -0.03 0.93 1.06 0.00 0.00 176.91 179.01 2npu h GLU 2059N 0.18 -0.09 0.00 1.72 4.39 0.10 -3.29 114.58 117.59 2npu h GLU 2059Ca 0.02 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.71 2npu h GLU 2059Cb 0.66 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 29.33 2npu h GLU 2059CO 0.05 -0.06 -0.07 0.07 -1.16 0.00 0.00 179.01 177.84 2npu h ARG 2060N -0.55 0.00 -3.20 2.33 0.11 -0.66 -3.33 114.38 109.08 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 30.76 2npu h ARG 2060CO 0.02 0.07 -0.38 0.20 0.10 0.00 0.00 179.97 179.98 2npu s GLY 2061N -4.21 2.97 0.00 0.08 0.00 0.68 -5.04 107.32 101.81 2npu s GLY 2061Ca 0.01 -3.81 0.00 0.00 0.00 0.00 0.00 44.72 40.91 2npu s GLY 2061CO 0.57 1.12 0.00 -1.55 0.00 0.00 0.00 173.10 173.24 2npu n PRO 2062N 2.18 0.74 0.00 2.90 -0.04 -1.24 -4.03 135.00 135.51 2npu n PRO 2062Ca 0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.66 2npu n PRO 2062Cb 0.36 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 2npu n PRO 2062CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 2npu n GLN 2063N -0.22 0.00 -2.87 0.54 1.13 -1.26 -5.04 117.38 109.66 2npu n GLN 2063Ca 0.00 0.00 -0.07 0.00 -1.94 0.00 0.00 57.00 54.99 2npu n GLN 2063Cb 0.00 0.00 0.01 0.00 0.11 0.00 0.00 30.24 30.36 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 -1.44 0.00 0.00 177.06 175.87 2npu n THR 2064N -1.28 0.00 0.22 5.09 -2.24 -1.26 -4.97 114.28 109.85 2npu n THR 2064Ca 0.00 -0.75 0.13 0.00 -2.27 0.00 0.00 64.05 61.16 2npu n THR 2064Cb 0.00 0.66 0.76 0.00 -2.10 0.00 0.00 70.33 69.65 2npu n THR 2064CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 2npu h LEU 2065N 0.00 0.00 -0.19 3.22 7.12 -2.02 0.38 115.31 123.82 2npu h LEU 2065Ca -0.21 0.00 -0.14 0.00 0.13 0.00 0.00 57.88 57.66 2npu h LEU 2065Cb 0.80 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.93 2npu h LEU 2065CO 0.27 0.00 -0.41 0.11 -0.13 0.00 0.00 178.44 178.27 2npu h LYS 2066N 0.00 0.62 0.00 1.25 6.56 -2.02 -2.94 116.57 120.04 2npu h LYS 2066Ca 0.05 -0.41 0.00 0.00 -1.06 0.00 0.00 60.65 59.23 2npu h LYS 2066Cb 0.24 0.06 0.00 0.00 -0.57 0.00 0.00 32.23 31.95 2npu h LYS 2066CO -0.00 1.03 0.00 1.49 -2.06 0.00 0.00 179.45 179.91 2npu h GLU 2067N 0.29 0.00 -0.80 3.15 4.57 -1.42 -3.06 114.58 117.31 2npu h GLU 2067Ca 0.00 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.17 2npu h GLU 2067Cb 1.02 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.57 2npu h GLU 2067CO 0.09 0.00 0.44 1.15 -1.18 0.00 0.00 179.01 179.51 2npu h THR 2068N 0.00 1.23 0.00 0.32 2.02 -0.15 0.20 112.91 116.53 2npu h THR 2068Ca 0.00 -0.58 -0.14 0.00 0.77 0.00 0.00 66.41 66.46 2npu h THR 2068Cb 0.73 0.15 -0.02 0.00 -1.74 0.00 0.00 68.15 67.27 2npu h THR 2068CO 0.00 0.26 -0.69 0.28 0.37 0.00 0.00 175.52 175.74 2npu h SER 2069N 1.11 0.00 0.19 4.18 0.02 -1.54 -2.31 113.55 115.20 2npu h SER 2069Ca 0.28 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.22 2npu h SER 2069Cb 0.02 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.56 2npu h SER 2069CO -0.05 0.69 -0.09 0.15 -1.14 0.00 0.00 176.83 176.39 2npu h PHE 2070N 0.00 -0.24 -0.01 3.45 3.04 -1.32 0.72 116.94 122.58 2npu h PHE 2070Ca -0.01 -0.01 -0.01 0.00 3.98 0.00 0.00 57.97 61.93 2npu h PHE 2070Cb 1.22 0.08 -0.00 0.00 2.56 0.00 0.00 35.95 39.81 2npu h PHE 2070CO 0.00 0.14 -0.05 -0.97 -2.02 0.00 0.00 178.31 175.41 2npu h ASN 2071N -0.69 0.01 0.09 0.41 -1.24 -1.05 -2.03 115.58 111.08 2npu h ASN 2071Ca -0.03 -0.00 -0.20 0.00 0.71 0.00 0.00 56.30 56.78 2npu h ASN 2071Cb 0.49 -0.00 0.02 0.00 0.73 0.00 0.00 38.32 39.56 2npu h ASN 2071CO 0.04 0.06 -0.84 1.56 -1.29 0.00 0.00 177.43 176.96 2npu h GLN 2072N 0.01 0.41 -0.52 6.67 4.20 -1.28 0.83 115.11 125.43 2npu h GLN 2072Ca 0.00 -0.56 0.10 0.00 0.06 0.00 0.00 58.65 58.25 2npu h GLN 2072Cb 0.09 0.19 -0.11 0.00 0.30 0.00 0.00 27.48 27.96 2npu h GLN 2072CO 0.01 1.23 -0.28 0.00 -0.67 0.00 0.00 178.83 179.11 2npu h ALA 2073N 0.21 0.03 0.00 3.87 0.00 0.12 -1.04 119.26 122.45 2npu h ALA 2073Ca -0.13 0.16 -0.10 0.00 0.00 0.00 0.00 54.91 54.85 2npu h ALA 2073Cb 1.59 0.66 -0.02 0.00 0.00 0.00 0.00 17.79 20.03 2npu h ALA 2073CO 0.16 -0.62 -1.10 1.88 0.00 0.00 0.00 179.25 179.57 2npu h TYR 2074N -0.15 0.00 -1.20 0.00 0.05 -1.56 -3.36 116.97 110.75 2npu h TYR 2074Ca 0.23 0.00 0.40 0.00 0.05 0.00 0.00 58.73 59.41 2npu h TYR 2074Cb 0.52 0.00 -0.11 0.00 1.01 0.00 0.00 36.73 38.15 2npu h TYR 2074CO -0.56 0.35 0.79 0.41 -1.05 0.00 0.00 178.16 178.09 2npu n GLY 2075N 1.29 -0.71 0.06 3.88 0.00 0.29 0.91 105.19 110.90 2npu n GLY 2075Ca -0.04 0.62 -0.05 0.00 0.00 0.00 0.00 46.02 46.55 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 0.00 -0.10 1.61 9.65 -1.70 -2.80 114.38 121.04 2npu h ARG 2076Ca 0.73 0.00 0.04 0.00 -1.10 0.00 0.00 59.98 59.65 2npu h ARG 2076Cb 2.44 0.00 -0.06 0.00 -1.39 0.00 0.00 29.97 30.96 2npu h ARG 2076CO -0.33 0.33 -0.35 -0.44 2.80 0.00 0.00 179.97 181.98 2npu h ASP 2077N -1.00 -1.10 -0.94 -3.80 5.19 -0.07 0.22 116.42 114.93 2npu h ASP 2077Ca -0.00 0.15 0.18 0.00 -0.62 0.00 0.00 57.03 56.74 2npu h ASP 2077Cb 0.34 0.45 -0.08 0.00 0.18 0.00 0.00 39.33 40.23 2npu h ASP 2077CO -0.00 -0.39 0.60 -0.07 -3.12 0.00 0.00 179.24 176.26 2npu h LEU 2078N -0.45 0.61 -0.26 1.55 3.38 0.36 0.65 115.31 121.15 2npu h LEU 2078Ca 0.08 0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.11 2npu h LEU 2078Cb 0.58 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.26 2npu h LEU 2078CO -0.35 0.26 0.17 -0.03 0.09 0.00 0.00 178.44 178.58 2npu h MET 2079N 0.62 0.35 0.84 1.13 4.05 -0.36 0.58 114.93 122.14 2npu h MET 2079Ca 0.50 -0.03 -0.04 0.00 -0.28 0.00 0.00 59.70 59.85 2npu h MET 2079Cb 0.94 -0.08 0.01 0.00 -0.80 0.00 0.00 31.60 31.67 2npu h MET 2079CO -0.25 0.26 -0.41 1.49 0.23 0.00 0.00 176.91 178.23 2npu h GLU 2080N 0.34 -1.09 -0.90 0.39 4.81 0.86 -0.82 114.58 118.17 2npu h GLU 2080Ca 0.10 0.07 0.15 0.00 -0.13 0.00 0.00 59.36 59.55 2npu h GLU 2080Cb -0.01 0.25 -0.09 0.00 0.63 0.00 0.00 28.75 29.52 2npu h GLU 2080CO -0.02 -0.73 0.51 0.00 -0.73 0.00 0.00 179.01 178.04 2npu h ALA 2081N -1.29 1.39 -0.72 2.92 0.00 -1.05 0.14 119.26 120.65 2npu h ALA 2081Ca -0.12 0.07 0.05 0.00 0.00 0.00 0.00 54.91 54.92 2npu h ALA 2081Cb 0.87 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.54 2npu h ALA 2081CO 0.19 -0.02 0.42 0.37 0.00 0.00 0.00 179.25 180.22 2npu h GLN 2082N 0.73 0.76 -0.72 0.00 5.75 0.34 0.09 115.11 122.05 2npu h GLN 2082Ca 0.49 -0.05 -0.03 0.00 -0.15 0.00 0.00 58.65 58.91 2npu h GLN 2082Cb 0.66 -0.17 -0.03 0.00 1.07 0.00 0.00 27.48 29.00 2npu h GLN 2082CO -0.34 0.50 0.32 1.49 -2.65 0.00 0.00 178.83 178.15 2npu h GLU 2083N 0.78 1.04 -0.25 1.69 4.81 0.74 -0.32 114.58 123.07 2npu h GLU 2083Ca 0.31 -0.16 -0.07 0.00 -0.13 0.00 0.00 59.36 59.32 2npu h GLU 2083Cb 0.15 -0.19 -0.01 0.00 0.63 0.00 0.00 28.75 29.33 2npu h GLU 2083CO -0.17 0.82 -0.13 -1.49 -0.73 0.00 0.00 179.01 177.32 2npu h TRP 2084N 1.03 0.44 0.61 0.92 4.06 -0.05 0.22 115.95 123.17 2npu h TRP 2084Ca 0.25 -0.06 -0.03 0.00 2.06 0.00 0.00 58.89 61.11 2npu h TRP 2084Cb 0.14 -0.12 0.01 0.00 -1.00 0.00 0.00 29.16 28.19 2npu h TRP 2084CO 0.01 0.53 -0.29 0.00 -3.56 0.00 0.00 178.44 175.13 2npu h ARG 2086N -1.09 0.89 -0.74 0.00 3.08 -0.92 0.84 114.38 116.44 2npu h ARG 2086Ca -0.08 -0.05 -0.02 0.00 0.07 0.00 0.00 59.98 59.89 2npu h ARG 2086Cb 0.67 -0.20 -0.03 0.00 0.08 0.00 0.00 29.97 30.49 2npu h ARG 2086CO 0.14 0.59 0.37 -0.22 -1.07 0.00 0.00 179.97 179.77 2npu h LYS 2087N 0.91 1.04 0.06 0.04 3.11 -0.46 0.04 116.57 121.32 2npu h LYS 2087Ca 0.47 -0.13 -0.00 0.00 -2.81 0.00 0.00 60.65 58.17 2npu h LYS 2087Cb 0.46 -0.20 0.00 0.00 -1.00 0.00 0.00 32.23 31.50 2npu h LYS 2087CO -0.27 0.79 -0.03 -0.92 -2.81 0.00 0.00 179.45 176.22 2npu h TYR 2088N 1.04 -0.08 -0.67 1.91 5.03 0.15 -2.33 116.97 122.02 2npu h TYR 2088Ca 0.26 -0.00 0.17 0.00 2.58 0.00 0.00 58.73 61.73 2npu h TYR 2088Cb 0.08 0.03 -0.04 0.00 1.55 0.00 0.00 36.73 38.35 2npu h TYR 2088CO 0.01 0.51 0.46 0.52 -1.32 0.00 0.00 178.16 178.35 2npu h MET 2089N -0.80 0.16 0.35 1.82 2.86 0.68 -1.51 114.93 118.49 2npu h MET 2089Ca -0.01 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.60 2npu h MET 2089Cb 0.63 -0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.25 2npu h MET 2089CO 0.01 0.11 -0.17 -0.22 1.06 0.00 0.00 176.91 177.70 2npu h LYS 2090N 0.17 -0.46 0.00 1.72 3.11 -1.00 -3.46 116.57 116.65 2npu h LYS 2090Ca 0.32 0.03 0.00 0.00 -2.81 0.00 0.00 60.65 58.19 2npu h LYS 2090Cb 1.04 0.10 0.00 0.00 -1.00 0.00 0.00 32.23 32.37 2npu h LYS 2090CO -0.05 -0.21 0.00 0.45 -2.81 0.00 0.00 179.45 176.83 2npu n SER 2091N -5.10 0.00 0.00 4.20 2.88 -0.79 -5.11 113.62 109.71 2npu n SER 2091Ca -0.07 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.47 2npu n SER 2091Cb 0.24 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.70 2npu n SER 2091CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2npu n GLY 2092N 0.00 4.00 3.45 0.46 0.00 -0.64 -4.88 105.19 107.58 2npu n GLY 2092Ca 0.00 -1.55 -0.10 0.00 0.00 0.00 0.00 46.02 44.37 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 0.36 -0.18 0.44 1.61 -0.87 -1.26 -4.98 114.94 110.06 2npu s ASN 2093Ca 0.00 -0.56 0.23 0.00 -1.57 0.00 0.00 52.86 50.96 2npu s ASN 2093Cb 0.00 0.53 1.22 0.00 -0.02 0.00 0.00 41.25 42.98 2npu s ASN 2093CO 0.00 -0.99 1.80 1.62 -2.57 0.00 0.00 177.10 176.96 2npu h VAL 2094N 2.30 0.53 -0.58 1.60 3.04 -1.98 0.31 116.25 121.48 2npu h VAL 2094Ca -0.30 -0.10 0.12 0.00 -1.01 0.00 0.00 66.70 65.41 2npu h VAL 2094Cb 1.25 0.22 -0.10 0.00 -2.01 0.00 0.00 31.29 30.65 2npu h VAL 2094CO 0.41 0.05 -0.07 0.50 -1.01 0.00 0.00 177.57 177.46 2npu h LYS 2095N 0.29 0.06 -0.23 4.17 3.64 -1.98 1.65 116.57 124.16 2npu h LYS 2095Ca 0.55 -0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 59.80 2npu h LYS 2095Cb 1.60 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 33.39 2npu h LYS 2095CO -0.20 0.04 -0.38 -0.44 -2.27 0.00 0.00 179.45 176.20 2npu h ASP 2096N 0.06 0.54 -0.35 4.20 3.45 -0.78 -1.46 116.42 122.08 2npu h ASP 2096Ca 0.29 -0.23 -0.03 0.00 0.43 0.00 0.00 57.03 57.49 2npu h ASP 2096Cb 0.45 -0.15 -0.01 0.00 -0.56 0.00 0.00 39.33 39.06 2npu h ASP 2096CO -0.54 0.87 0.10 0.25 -1.57 0.00 0.00 179.24 178.35 2npu h LEU 2097N 0.43 0.51 -0.43 1.55 6.46 0.36 -1.32 115.31 122.87 2npu h LEU 2097Ca 0.04 -0.21 -0.01 0.00 -0.12 0.00 0.00 57.88 57.58 2npu h LEU 2097Cb 0.86 -0.13 -0.02 0.00 -0.73 0.00 0.00 40.66 40.63 2npu h LEU 2097CO 0.07 0.59 0.23 0.74 -0.62 0.00 0.00 178.44 179.45 2npu h THR 2098N 0.41 1.16 -0.51 1.05 2.02 0.24 -0.21 112.91 117.07 2npu h THR 2098Ca 0.11 -0.44 0.06 0.00 0.77 0.00 0.00 66.41 66.91 2npu h THR 2098Cb 0.27 0.66 -0.05 0.00 -1.74 0.00 0.00 68.15 67.28 2npu h THR 2098CO -0.00 0.17 0.22 1.56 0.37 0.00 0.00 175.52 177.85 2npu h GLN 2099N 0.57 0.42 -0.80 6.66 4.20 -1.06 0.44 115.11 125.53 2npu h GLN 2099Ca 0.15 -0.03 -0.04 0.00 0.06 0.00 0.00 58.65 58.79 2npu h GLN 2099Cb 0.07 -0.10 -0.04 0.00 0.30 0.00 0.00 27.48 27.72 2npu h GLN 2099CO -0.02 0.28 0.33 0.00 -0.67 0.00 0.00 178.83 178.75 2npu h ALA 2100N 1.30 1.08 -0.18 3.87 0.00 -0.91 -0.57 119.26 123.85 2npu h ALA 2100Ca 0.23 -0.19 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 2npu h ALA 2100Cb 0.20 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 2npu h ALA 2100CO -0.20 0.66 -0.16 -1.49 0.00 0.00 0.00 179.25 178.07 2npu h TRP 2101N 1.16 0.32 0.05 0.00 4.06 0.27 -1.36 115.95 120.45 2npu h TRP 2101Ca 0.27 -0.04 -0.00 0.00 2.06 0.00 0.00 58.89 61.17 2npu h TRP 2101Cb 0.19 -0.09 0.00 0.00 -1.00 0.00 0.00 29.16 28.27 2npu h TRP 2101CO 0.02 0.45 -0.02 -0.44 -3.56 0.00 0.00 178.44 174.89 2npu h ASP 2102N 0.28 -0.06 -0.07 -3.49 3.45 0.11 0.20 116.42 116.86 2npu h ASP 2102Ca 0.05 -0.24 0.04 0.00 0.43 0.00 0.00 57.03 57.31 2npu h ASP 2102Cb 0.45 0.01 -0.05 0.00 -0.56 0.00 0.00 39.33 39.19 2npu h ASP 2102CO 0.03 0.21 -0.20 -0.07 -1.57 0.00 0.00 179.24 177.64 2npu h LEU 2103N -0.33 -0.60 0.11 1.55 4.07 -0.80 -0.84 115.31 118.48 2npu h LEU 2103Ca -0.01 0.09 0.02 0.00 0.08 0.00 0.00 57.88 58.07 2npu h LEU 2103Cb 0.29 0.26 -0.04 0.00 1.08 0.00 0.00 40.66 42.26 2npu h LEU 2103CO 0.01 -0.26 -0.34 1.88 -1.08 0.00 0.00 178.44 178.65 2npu h TYR 2104N -0.29 -0.95 -1.05 1.13 0.05 -1.19 -0.95 116.97 113.73 2npu h TYR 2104Ca 0.08 0.02 0.27 0.00 0.05 0.00 0.00 58.73 59.15 2npu h TYR 2104Cb 0.40 0.40 -0.10 0.00 1.01 0.00 0.00 36.73 38.44 2npu h TYR 2104CO -0.28 -0.45 0.67 -0.92 -1.05 0.00 0.00 178.16 176.13 2npu h TYR 2105N -0.57 0.68 -0.37 4.88 5.03 -0.58 2.04 116.97 128.10 2npu h TYR 2105Ca 0.03 0.02 -0.02 0.00 2.58 0.00 0.00 58.73 61.34 2npu h TYR 2105Cb 0.60 -0.20 -0.02 0.00 1.55 0.00 0.00 36.73 38.67 2npu h TYR 2105CO -0.31 0.05 0.14 0.45 -1.32 0.00 0.00 178.16 177.17 2npu h HIS 2106N 0.40 0.57 0.01 -3.82 3.86 0.17 1.55 115.15 117.89 2npu h HIS 2106Ca 0.61 -0.05 -0.25 0.00 -1.16 0.00 0.00 60.37 59.52 2npu h HIS 2106Cb 1.52 -0.17 0.01 0.00 1.06 0.00 0.00 27.41 29.83 2npu h HIS 2106CO -0.00 0.52 -1.02 -0.39 0.86 0.00 0.00 177.93 177.90 2npu h VAL 2107N 0.45 1.34 -0.15 2.45 -1.51 0.49 -0.09 116.25 119.23 2npu h VAL 2107Ca 0.12 -2.38 -0.12 0.00 -1.23 0.00 0.00 66.70 63.09 2npu h VAL 2107Cb 0.20 2.44 -0.01 0.00 -2.13 0.00 0.00 31.29 31.79 2npu h VAL 2107CO -0.01 0.72 -0.43 -0.26 -1.23 0.00 0.00 177.57 176.36 2npu h PHE 2108N 0.30 0.41 0.00 5.19 0.04 0.32 -1.44 116.94 121.76 2npu h PHE 2108Ca -0.11 -0.12 -0.19 0.00 2.80 0.00 0.00 57.97 60.35 2npu h PHE 2108Cb 1.67 -0.09 -0.03 0.00 2.20 0.00 0.00 35.95 39.70 2npu h PHE 2108CO 0.08 0.72 -0.98 0.07 -0.60 0.00 0.00 178.31 177.60 2npu h ARG 2109N 0.29 0.00 0.13 1.51 0.11 0.22 -3.34 114.38 113.30 2npu h ARG 2109Ca 0.02 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 60.10 2npu h ARG 2109Cb 0.88 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.96 2npu h ARG 2109CO 0.07 0.78 -0.06 0.00 0.10 0.00 0.00 179.97 180.86 2npu h ARG 2110N 0.00 -0.17 -1.51 0.08 2.47 -0.80 0.85 114.38 115.30 2npu h ARG 2110Ca -0.05 0.01 0.46 0.00 -1.26 0.00 0.00 59.98 59.15 2npu h ARG 2110Cb 1.69 0.04 -0.10 0.00 -1.65 0.00 0.00 29.97 29.95 2npu h ARG 2110CO 0.10 0.24 1.03 -0.84 0.56 0.00 0.00 179.97 181.06 2npu h ILE 2111N -0.65 0.13 0.00 2.04 3.07 -1.38 0.89 117.51 121.61 2npu h ILE 2111Ca -0.02 -0.02 -0.04 0.00 1.55 0.00 0.00 64.86 66.34 2npu h ILE 2111Cb 0.49 0.07 -0.01 0.00 -0.27 0.00 0.00 36.82 37.11 2npu h ILE 2111CO 0.03 0.01 -0.36 0.77 -1.05 0.00 0.00 178.15 177.55 2npu h SER 2112N 0.06 0.00 -1.00 2.16 4.64 -1.63 -3.46 113.55 114.31 2npu h SER 2112Ca 0.82 -0.23 -0.84 0.00 -0.47 0.00 0.00 61.79 61.06 2npu h SER 2112Cb 2.89 0.00 0.02 0.00 -0.31 0.00 0.00 62.40 65.01 2npu h SER 2112CO -0.23 0.81 0.45 0.29 -0.87 0.00 0.00 176.83 177.28 2npu n LYS 2113N -4.65 0.00 0.00 4.77 5.02 0.31 -5.12 118.16 118.49 2npu n LYS 2113Ca -0.09 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.20 2npu n LYS 2113Cb 0.27 -1.49 0.00 0.00 -0.02 0.00 0.00 35.03 33.78 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92