#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 4.99 -1.60 0.03 0.28 -1.26 -4.70 120.64 118.38 2npu n GLU 2015Ca 0.00 -0.00 -0.31 0.00 -0.16 0.00 0.00 57.16 56.68 2npu n GLU 2015Cb 0.00 -0.74 -0.05 0.00 1.43 0.00 0.00 31.44 32.08 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 2npu n LEU 2016N -1.16 7.19 -4.28 -1.84 7.99 -1.26 -4.14 117.00 119.50 2npu n LEU 2016Ca 0.01 -4.30 -0.30 0.00 -0.01 0.00 0.00 56.01 51.40 2npu n LEU 2016Cb 0.07 -1.35 -0.16 0.00 -0.11 0.00 0.00 43.42 41.87 2npu n LEU 2016CO 0.08 1.90 -0.56 -0.63 -1.51 0.00 0.00 177.39 176.67 2npu s ILE 2017N -0.87 1.95 0.21 -0.08 -1.09 -1.26 -5.12 121.20 114.95 2npu s ILE 2017Ca 0.60 -1.04 -0.21 0.00 -2.23 0.00 0.00 60.65 57.76 2npu s ILE 2017Cb 0.27 -1.63 0.07 0.00 -1.58 0.00 0.00 42.46 39.59 2npu s ILE 2017CO -0.13 0.55 0.98 0.00 -1.23 0.00 0.00 174.94 175.12 2npu s ARG 2018N -0.45 1.45 0.34 2.79 3.03 -1.26 -4.74 118.95 120.11 2npu s ARG 2018Ca 0.06 -0.92 -0.27 0.00 2.03 0.00 0.00 55.73 56.63 2npu s ARG 2018Cb -0.11 0.42 -0.09 0.00 -1.03 0.00 0.00 34.95 34.14 2npu s ARG 2018CO 0.00 -0.68 1.09 0.08 -1.13 0.00 0.00 175.30 174.66 2npu s VAL 2019N -2.37 3.54 0.02 4.99 1.01 -1.26 -4.97 120.40 121.36 2npu s VAL 2019Ca 0.19 1.37 -0.19 0.00 0.00 0.00 0.00 61.98 63.35 2npu s VAL 2019Cb -0.03 -3.80 -0.22 0.00 0.00 0.00 0.00 36.38 32.34 2npu s VAL 2019CO 0.06 0.19 1.14 1.55 0.00 0.00 0.00 175.10 178.04 2npu h PRO 2020N 3.15 0.45 -3.66 2.72 0.13 -2.01 -3.39 132.00 129.39 2npu h PRO 2020Ca -0.48 -0.44 -0.74 0.00 -0.87 0.00 0.00 66.00 63.47 2npu h PRO 2020Cb 1.22 0.11 -0.31 0.00 0.13 0.00 0.00 31.00 32.15 2npu h PRO 2020CO 0.64 1.09 -0.09 0.96 -0.23 0.00 0.00 178.00 180.37 2npu s ILE 2021N -3.36 4.74 -0.09 -3.56 -0.00 -1.26 -4.67 121.20 113.00 2npu s ILE 2021Ca -0.13 -2.86 -0.32 0.00 -0.00 0.00 0.00 60.65 57.34 2npu s ILE 2021Cb 0.04 -3.97 0.12 0.00 -0.00 0.00 0.00 42.46 38.65 2npu s ILE 2021CO 0.82 -0.98 1.18 -0.22 -0.00 0.00 0.00 174.94 175.74 2npu s LEU 2022N -0.15 -0.14 0.22 0.37 1.98 -1.26 -5.00 118.68 114.70 2npu s LEU 2022Ca 0.19 -0.08 -0.10 0.00 -2.89 0.00 0.00 54.13 51.25 2npu s LEU 2022Cb -0.14 1.51 0.31 0.00 0.66 0.00 0.00 46.19 48.53 2npu s LEU 2022CO -0.07 -0.35 1.66 -0.50 -1.89 0.00 0.00 176.35 175.20 2npu h TRP 2023N 2.00 -0.04 -0.29 5.38 4.06 -1.94 1.47 115.95 126.60 2npu h TRP 2023Ca -0.19 0.05 0.08 0.00 2.06 0.00 0.00 58.89 60.89 2npu h TRP 2023Cb 1.19 0.11 -0.01 0.00 -1.00 0.00 0.00 29.16 29.45 2npu h TRP 2023CO 0.30 -0.17 0.71 0.45 -3.56 0.00 0.00 178.44 176.17 2npu h HIS 2024N 0.12 0.00 -0.27 0.49 3.86 -1.95 1.61 115.15 119.01 2npu h HIS 2024Ca 0.33 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.39 2npu h HIS 2024Cb 0.54 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.00 2npu h HIS 2024CO -0.37 0.00 -0.46 1.49 0.86 0.00 0.00 177.93 179.45 2npu h GLU 2025N 0.00 0.70 -0.03 2.45 4.57 0.19 -1.31 114.58 121.15 2npu h GLU 2025Ca 0.14 -0.40 -0.17 0.00 -1.18 0.00 0.00 59.36 57.76 2npu h GLU 2025Cb 1.55 0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 30.15 2npu h GLU 2025CO -0.00 1.01 -0.73 0.00 -1.18 0.00 0.00 179.01 178.11 2npu h MET 2026N 0.56 0.19 0.01 1.92 -0.00 0.23 0.14 114.93 117.98 2npu h MET 2026Ca 0.03 -0.16 -0.00 0.00 -0.00 0.00 0.00 59.70 59.57 2npu h MET 2026Cb 1.01 0.04 0.00 0.00 -0.00 0.00 0.00 31.60 32.65 2npu h MET 2026CO 0.10 0.83 -0.00 -1.49 -0.00 0.00 0.00 176.91 176.34 2npu h TRP 2027N 0.12 -0.01 -0.44 -0.10 4.06 -1.30 1.15 115.95 119.44 2npu h TRP 2027Ca -0.02 -0.00 -0.05 0.00 2.06 0.00 0.00 58.89 60.88 2npu h TRP 2027Cb 1.29 0.00 -0.02 0.00 -1.00 0.00 0.00 29.16 29.43 2npu h TRP 2027CO 0.02 0.39 0.10 1.25 -3.56 0.00 0.00 178.44 176.64 2npu h HIS 2028N -0.42 0.76 -0.54 0.49 -0.00 -1.25 -1.66 115.15 112.53 2npu h HIS 2028Ca -0.00 -0.10 -0.09 0.00 -0.00 0.00 0.00 60.37 60.18 2npu h HIS 2028Cb 0.41 -0.21 -0.02 0.00 -0.00 0.00 0.00 27.41 27.59 2npu h HIS 2028CO 0.06 0.71 -0.03 0.93 -0.00 0.00 0.00 177.93 179.61 2npu h GLU 2029N 0.59 0.98 0.53 5.26 4.39 -0.66 0.11 114.58 125.78 2npu h GLU 2029Ca 0.14 -0.33 -0.02 0.00 0.34 0.00 0.00 59.36 59.49 2npu h GLU 2029Cb 0.34 -0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 28.90 2npu h GLU 2029CO 0.00 1.00 -0.41 0.78 -1.16 0.00 0.00 179.01 179.22 2npu h GLY 2030N 0.85 -1.16 1.60 -3.84 0.00 0.16 -1.23 103.07 99.46 2npu h GLY 2030Ca 0.15 0.51 0.02 0.00 0.00 0.00 0.00 47.33 48.01 2npu h GLY 2030CO 0.03 -0.37 0.22 1.41 0.00 0.00 0.00 176.54 177.83 2npu h LEU 2031N -0.91 0.32 -0.02 3.11 3.38 -1.34 0.98 115.31 120.83 2npu h LEU 2031Ca -0.07 -0.01 0.03 0.00 0.09 0.00 0.00 57.88 57.93 2npu h LEU 2031Cb 0.75 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 41.38 2npu h LEU 2031CO 0.02 0.23 -0.27 -0.33 0.09 0.00 0.00 178.44 178.17 2npu h GLU 2032N 0.38 -0.39 0.10 1.13 4.39 -0.35 1.54 114.58 121.38 2npu h GLU 2032Ca 0.13 0.03 -0.14 0.00 0.34 0.00 0.00 59.36 59.72 2npu h GLU 2032Cb 0.07 0.09 0.01 0.00 -0.10 0.00 0.00 28.75 28.82 2npu h GLU 2032CO -0.03 -0.26 -0.64 1.49 -1.16 0.00 0.00 179.01 178.41 2npu h GLU 2033N -0.40 0.21 -0.66 2.33 4.81 -0.66 -0.01 114.58 120.20 2npu h GLU 2033Ca 0.07 -0.36 0.10 0.00 -0.13 0.00 0.00 59.36 59.04 2npu h GLU 2033Cb 0.50 0.13 -0.07 0.00 0.63 0.00 0.00 28.75 29.94 2npu h GLU 2033CO -0.25 1.17 0.28 0.00 -0.73 0.00 0.00 179.01 179.47 2npu h ALA 2034N 0.04 0.88 -0.02 2.92 0.00 0.11 0.63 119.26 123.81 2npu h ALA 2034Ca -0.12 0.08 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 2npu h ALA 2034Cb 1.47 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.29 2npu h ALA 2034CO 0.10 -0.15 -0.19 0.66 0.00 0.00 0.00 179.25 179.67 2npu h SER 2035N 0.48 0.21 -0.37 0.00 4.64 0.21 -0.29 113.55 118.42 2npu h SER 2035Ca 0.33 -0.70 0.08 0.00 -0.47 0.00 0.00 61.79 61.03 2npu h SER 2035Cb 0.40 -0.06 -0.08 0.00 -0.31 0.00 0.00 62.40 62.35 2npu h SER 2035CO -0.30 0.88 -0.16 -0.09 -0.87 0.00 0.00 176.83 176.29 2npu h ARG 2036N -0.45 -0.09 -0.39 4.77 2.43 -0.39 0.86 114.38 121.13 2npu h ARG 2036Ca -0.02 0.01 -0.07 0.00 -0.81 0.00 0.00 59.98 59.09 2npu h ARG 2036Cb 0.89 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.45 2npu h ARG 2036CO 0.04 -0.06 -0.04 1.37 -1.51 0.00 0.00 179.97 179.77 2npu h LEU 2037N -0.09 0.71 -0.31 3.80 8.10 0.18 1.08 115.31 128.78 2npu h LEU 2037Ca 0.19 -0.33 0.05 0.00 0.11 0.00 0.00 57.88 57.89 2npu h LEU 2037Cb 0.37 -0.19 -0.05 0.00 -0.44 0.00 0.00 40.66 40.36 2npu h LEU 2037CO -0.43 0.87 0.03 0.22 -4.11 0.00 0.00 178.44 175.02 2npu h TYR 2038N 0.52 0.05 0.01 0.17 3.20 0.25 2.63 116.97 123.80 2npu h TYR 2038Ca 0.10 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.90 2npu h TYR 2038Cb 0.54 0.03 0.01 0.00 1.54 0.00 0.00 36.73 38.84 2npu h TYR 2038CO 0.04 -0.01 -0.39 0.74 -1.64 0.00 0.00 178.16 176.89 2npu h PHE 2039N 0.13 0.37 0.00 -3.82 0.04 0.79 -2.67 116.94 111.78 2npu h PHE 2039Ca 0.15 -0.21 0.00 0.00 2.80 0.00 0.00 57.97 60.71 2npu h PHE 2039Cb 0.18 -0.04 0.00 0.00 2.20 0.00 0.00 35.95 38.29 2npu h PHE 2039CO -0.20 1.04 0.00 0.41 -0.60 0.00 0.00 178.31 178.96 2npu n GLY 2040N 1.16 -0.30 0.27 -1.45 0.00 0.37 -4.26 105.19 100.97 2npu n GLY 2040Ca -0.10 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.96 2npu n GLY 2040CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2npu h GLU 2041N 0.00 0.18 0.00 1.61 4.57 0.38 -3.45 114.58 117.86 2npu h GLU 2041Ca 0.00 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.17 2npu h GLU 2041Cb 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 28.75 28.55 2npu h GLU 2041CO 0.00 0.12 0.00 -2.13 -1.18 0.00 0.00 179.01 175.82 2npu n ARG 2042N -5.24 0.00 -3.92 1.92 3.00 0.51 -4.97 116.66 107.97 2npu n ARG 2042Ca 0.13 0.16 -0.34 0.00 -0.00 0.00 0.00 57.85 57.80 2npu n ARG 2042Cb 0.45 -2.45 -0.14 0.00 0.00 0.00 0.00 32.46 30.33 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 -2.32 4.91 0.57 6.15 -0.87 -1.24 -4.94 114.94 117.20 2npu s ASN 2043Ca 0.00 -1.75 0.28 0.00 -1.57 0.00 0.00 52.86 49.82 2npu s ASN 2043Cb 0.00 -1.70 1.70 0.00 -0.02 0.00 0.00 41.25 41.22 2npu s ASN 2043CO 0.00 -0.37 2.21 0.58 -2.57 0.00 0.00 177.10 176.95 2npu h VAL 2044N 6.51 0.59 -0.96 1.60 2.07 -1.89 -1.00 116.25 123.17 2npu h VAL 2044Ca -0.14 -0.11 0.25 0.00 0.82 0.00 0.00 66.70 67.51 2npu h VAL 2044Cb 1.04 1.07 -0.06 0.00 -1.52 0.00 0.00 31.29 31.82 2npu h VAL 2044CO 0.57 0.03 0.65 0.07 0.02 0.00 0.00 177.57 178.91 2npu h LYS 2045N 0.00 0.26 0.33 1.57 2.10 -1.98 0.11 116.57 118.96 2npu h LYS 2045Ca -0.00 -0.02 -0.02 0.00 -2.00 0.00 0.00 60.65 58.62 2npu h LYS 2045Cb 0.07 -0.06 0.00 0.00 -0.90 0.00 0.00 32.23 31.34 2npu h LYS 2045CO 0.00 0.17 -0.16 0.78 -2.00 0.00 0.00 179.45 178.25 2npu h GLY 2046N 0.27 -0.46 0.30 0.07 0.00 -1.54 0.36 103.07 102.06 2npu h GLY 2046Ca 0.50 0.17 0.14 0.00 0.00 0.00 0.00 47.33 48.14 2npu h GLY 2046CO -0.15 -0.17 0.49 1.98 0.00 0.00 0.00 176.54 178.69 2npu h MET 2047N -0.61 0.69 -0.35 4.80 1.85 -1.14 0.39 114.93 120.57 2npu h MET 2047Ca -0.05 -0.04 -0.12 0.00 -0.61 0.00 0.00 59.70 58.88 2npu h MET 2047Cb 0.44 -0.16 -0.01 0.00 0.43 0.00 0.00 31.60 32.30 2npu h MET 2047CO 0.07 0.46 -0.28 0.74 -0.40 0.00 0.00 176.91 177.50 2npu h PHE 2048N 0.71 0.83 0.00 1.39 0.04 -1.18 -1.64 116.94 117.09 2npu h PHE 2048Ca 0.47 -0.20 0.00 0.00 2.80 0.00 0.00 57.97 61.03 2npu h PHE 2048Cb 0.61 -0.19 0.00 0.00 2.20 0.00 0.00 35.95 38.57 2npu h PHE 2048CO -0.07 0.92 0.00 0.39 -0.60 0.00 0.00 178.31 178.96 2npu n GLU 2049N -4.09 0.20 0.01 1.51 1.02 0.10 -0.29 120.64 119.11 2npu n GLU 2049Ca -0.01 0.26 -0.21 0.00 -0.02 0.00 0.00 57.16 57.19 2npu n GLU 2049Cb 0.46 -1.78 -0.14 0.00 -0.02 0.00 0.00 31.44 29.96 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 2npu h VAL 2050N 0.00 1.17 0.02 2.62 2.07 0.26 -3.34 116.25 119.05 2npu h VAL 2050Ca 0.00 -2.43 -0.12 0.00 0.82 0.00 0.00 66.70 64.97 2npu h VAL 2050Cb 0.57 2.84 0.01 0.00 -1.52 0.00 0.00 31.29 33.19 2npu h VAL 2050CO 0.00 0.69 -0.50 -0.07 0.02 0.00 0.00 177.57 177.72 2npu h LEU 2051N -0.36 0.40 -0.76 2.57 4.07 -1.26 -2.29 115.31 117.70 2npu h LEU 2051Ca -0.26 -0.80 0.11 0.00 0.08 0.00 0.00 57.88 57.01 2npu h LEU 2051Cb 1.70 -0.13 -0.12 0.00 1.08 0.00 0.00 40.66 43.20 2npu h LEU 2051CO 0.07 1.16 -0.32 -0.62 -1.08 0.00 0.00 178.44 177.65 2npu n GLU 2052N -4.31 -0.21 -0.03 1.13 -0.58 0.61 0.27 120.64 117.52 2npu n GLU 2052Ca -0.11 1.16 -0.13 0.00 -0.42 0.00 0.00 57.16 57.67 2npu n GLU 2052Cb 0.63 -1.72 -0.11 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 -0.03 -0.27 3.49 0.13 -1.68 -1.17 132.00 132.47 2npu h PRO 2053Ca 0.24 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.43 2npu h PRO 2053Cb 0.43 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.48 2npu h PRO 2053CO -0.74 0.65 -0.39 -0.07 -0.23 0.00 0.00 178.00 177.22 2npu h LEU 2054N -0.78 -1.27 0.18 1.56 4.07 -0.31 1.73 115.31 120.49 2npu h LEU 2054Ca -0.00 0.19 -0.00 0.00 0.08 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.70 0.54 -0.01 0.00 1.08 0.00 0.00 40.66 42.98 2npu h LEU 2054CO 0.01 -0.38 -0.13 0.45 -1.08 0.00 0.00 178.44 177.30 2npu h HIS 2055N -0.38 -0.35 -0.40 1.13 3.86 0.37 -1.81 115.15 117.57 2npu h HIS 2055Ca 0.12 -0.00 0.08 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.59 0.13 -0.08 0.00 1.06 0.00 0.00 27.41 29.11 2npu h HIS 2055CO -0.53 -0.21 -0.11 0.00 0.86 0.00 0.00 177.93 177.94 2npu h ALA 2056N 0.48 0.25 -0.97 2.45 0.00 -0.23 0.17 119.26 121.40 2npu h ALA 2056Ca -0.01 0.16 0.21 0.00 0.00 0.00 0.00 54.91 55.26 2npu h ALA 2056Cb 0.28 0.33 -0.09 0.00 0.00 0.00 0.00 17.79 18.31 2npu h ALA 2056CO -0.00 -0.46 0.62 1.98 0.00 0.00 0.00 179.25 181.38 2npu h MET 2057N -0.02 0.54 -0.11 0.00 -1.53 0.30 0.50 114.93 114.60 2npu h MET 2057Ca 0.19 -0.03 -0.11 0.00 -3.44 0.00 0.00 59.70 56.32 2npu h MET 2057Cb 0.31 -0.12 -0.01 0.00 -0.55 0.00 0.00 31.60 31.23 2npu h MET 2057CO -0.42 0.35 -0.41 0.52 0.14 0.00 0.00 176.91 177.09 2npu h MET 2058N 0.55 0.24 0.09 0.39 2.86 0.14 1.58 114.93 120.79 2npu h MET 2058Ca 0.54 -0.12 -0.00 0.00 -2.06 0.00 0.00 59.70 58.06 2npu h MET 2058Cb 1.12 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.78 2npu h MET 2058CO -0.28 0.62 -0.04 0.93 1.06 0.00 0.00 176.91 179.20 2npu h GLU 2059N 0.21 -0.11 0.00 1.72 5.08 0.79 -3.25 114.58 119.01 2npu h GLU 2059Ca 0.02 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 2npu h GLU 2059Cb 0.81 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.09 2npu h GLU 2059CO 0.06 -0.08 0.00 0.07 -1.00 0.00 0.00 179.01 178.07 2npu h ARG 2060N -0.63 0.00 -2.75 2.33 0.11 -0.68 -3.31 114.38 109.46 2npu h ARG 2060Ca -0.01 0.00 -0.61 0.00 0.10 0.00 0.00 59.98 59.46 2npu h ARG 2060Cb 0.09 0.00 -0.42 0.00 1.11 0.00 0.00 29.97 30.75 2npu h ARG 2060CO 0.02 0.00 -0.58 0.41 0.10 0.00 0.00 179.97 179.92 2npu n GLY 2061N 0.16 4.30 0.00 0.08 0.00 0.54 -5.03 105.19 105.24 2npu n GLY 2061Ca 0.02 -2.65 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 1.55 0.78 0.00 1.61 -0.04 -1.23 -4.11 135.00 133.56 2npu n PRO 2062Ca 0.24 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.70 2npu n PRO 2062Cb 0.37 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.83 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 -0.19 0.00 -3.89 0.54 -0.06 -1.26 -5.05 117.38 107.47 2npu n GLN 2063Ca 0.00 0.00 -0.11 0.00 -2.00 0.00 0.00 57.00 54.89 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 0.95 -0.20 0.00 0.00 177.06 177.81 2npu s THR 2064N -0.32 0.00 0.55 1.69 -4.23 -1.26 -5.00 115.64 107.07 2npu s THR 2064Ca 0.00 -1.19 0.22 0.00 -1.18 0.00 0.00 61.69 59.55 2npu s THR 2064Cb 0.00 -2.90 0.31 0.00 1.34 0.00 0.00 72.50 71.25 2npu s THR 2064CO 0.00 0.00 2.19 0.25 -0.54 0.00 0.00 174.62 176.52 2npu h LEU 2065N 2.02 0.00 -1.11 4.79 7.12 -2.02 0.12 115.31 126.22 2npu h LEU 2065Ca -0.32 0.00 -0.06 0.00 0.13 0.00 0.00 57.88 57.63 2npu h LEU 2065Cb 1.25 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 41.36 2npu h LEU 2065CO 0.41 0.00 -0.02 0.11 -0.13 0.00 0.00 178.44 178.81 2npu h LYS 2066N 0.00 0.60 0.00 1.25 1.79 -2.02 -1.86 116.57 116.33 2npu h LYS 2066Ca 0.00 -0.14 -0.06 0.00 -2.18 0.00 0.00 60.65 58.27 2npu h LYS 2066Cb 0.02 -0.08 -0.01 0.00 -1.58 0.00 0.00 32.23 30.59 2npu h LYS 2066CO -0.00 0.64 -0.47 0.93 -1.08 0.00 0.00 179.45 179.47 2npu h GLU 2067N 0.57 0.00 -0.65 3.15 3.07 -1.22 -3.26 114.58 116.22 2npu h GLU 2067Ca 0.12 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.98 2npu h GLU 2067Cb 0.39 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.27 2npu h GLU 2067CO 0.02 0.22 0.41 1.15 -1.40 0.00 0.00 179.01 179.40 2npu h THR 2068N 0.00 1.18 -0.03 1.13 2.02 -0.33 -0.54 112.91 116.34 2npu h THR 2068Ca -0.02 -0.36 -0.16 0.00 0.77 0.00 0.00 66.41 66.65 2npu h THR 2068Cb 1.20 0.23 -0.01 0.00 -1.74 0.00 0.00 68.15 67.83 2npu h THR 2068CO 0.03 0.18 -0.69 0.28 0.37 0.00 0.00 175.52 175.69 2npu h SER 2069N 0.89 0.19 0.15 4.18 0.02 -1.57 -1.48 113.55 115.94 2npu h SER 2069Ca 0.24 -0.12 -0.01 0.00 -0.84 0.00 0.00 61.79 61.06 2npu h SER 2069Cb -0.07 -0.06 0.00 0.00 0.14 0.00 0.00 62.40 62.42 2npu h SER 2069CO -0.05 0.82 -0.07 0.15 -1.14 0.00 0.00 176.83 176.54 2npu h PHE 2070N 0.11 -0.19 0.00 3.45 3.57 -1.31 1.50 116.94 124.07 2npu h PHE 2070Ca -0.02 -0.00 -0.06 0.00 3.53 0.00 0.00 57.97 61.42 2npu h PHE 2070Cb 1.23 0.06 -0.01 0.00 2.79 0.00 0.00 35.95 40.02 2npu h PHE 2070CO 0.02 0.13 -0.27 -0.97 -2.23 0.00 0.00 178.31 174.98 2npu h ASN 2071N -0.52 0.00 0.01 0.41 -0.73 -1.19 -2.82 115.58 110.75 2npu h ASN 2071Ca -0.02 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.15 2npu h ASN 2071Cb 0.40 0.00 0.00 0.00 0.27 0.00 0.00 38.32 38.99 2npu h ASN 2071CO 0.03 0.27 -0.01 1.56 -0.37 0.00 0.00 177.43 178.92 2npu h GLN 2072N 0.00 -0.02 -0.91 6.67 1.08 -1.06 1.47 115.11 122.34 2npu h GLN 2072Ca -0.00 0.00 0.15 0.00 -1.45 0.00 0.00 58.65 57.35 2npu h GLN 2072Cb 0.51 0.00 -0.15 0.00 -0.05 0.00 0.00 27.48 27.79 2npu h GLN 2072CO 0.04 0.76 -0.36 0.00 -0.95 0.00 0.00 178.83 178.32 2npu h ALA 2073N -0.07 0.19 0.00 3.87 0.00 0.22 0.27 119.26 123.74 2npu h ALA 2073Ca -0.00 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.18 2npu h ALA 2073Cb 0.79 0.93 0.00 0.00 0.00 0.00 0.00 17.79 19.51 2npu h ALA 2073CO 0.00 -0.60 -1.11 0.66 0.00 0.00 0.00 179.25 178.20 2npu n TYR 2074N -5.48 0.53 -0.69 0.00 4.01 -1.07 -4.20 117.16 110.25 2npu n TYR 2074Ca 0.10 0.15 0.53 0.00 -0.16 0.00 0.00 57.90 58.51 2npu n TYR 2074Cb 0.40 -0.67 0.81 0.00 -0.31 0.00 0.00 39.34 39.58 2npu n TYR 2074CO 0.00 0.00 0.00 0.78 -0.46 0.00 0.00 176.86 177.18 2npu h GLY 2075N 4.26 0.00 0.55 2.72 0.00 0.58 1.59 103.07 112.77 2npu h GLY 2075Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.16 2npu h GLY 2075CO 0.00 0.00 -0.76 3.21 0.00 0.00 0.00 176.54 178.99 2npu h ARG 2076N 0.00 0.24 0.74 4.80 2.47 -1.71 -2.59 114.38 118.33 2npu h ARG 2076Ca 0.92 -0.41 -0.04 0.00 -1.26 0.00 0.00 59.98 59.19 2npu h ARG 2076Cb 3.75 0.15 0.01 0.00 -1.65 0.00 0.00 29.97 32.23 2npu h ARG 2076CO -0.01 1.20 -0.35 -0.44 0.56 0.00 0.00 179.97 180.92 2npu h ASP 2077N -0.48 -0.84 -0.89 7.04 5.19 0.18 -1.95 116.42 124.67 2npu h ASP 2077Ca -0.14 0.01 0.17 0.00 -0.62 0.00 0.00 57.03 56.45 2npu h ASP 2077Cb 1.55 0.22 -0.07 0.00 0.18 0.00 0.00 39.33 41.21 2npu h ASP 2077CO 0.11 -0.54 0.58 -0.07 -3.12 0.00 0.00 179.24 176.20 2npu h LEU 2078N -1.10 0.53 0.14 1.55 4.07 -0.51 0.70 115.31 120.69 2npu h LEU 2078Ca -0.10 0.04 0.01 0.00 0.08 0.00 0.00 57.88 57.92 2npu h LEU 2078Cb 0.78 -0.06 -0.03 0.00 1.08 0.00 0.00 40.66 42.44 2npu h LEU 2078CO 0.17 0.24 -0.22 0.24 -1.08 0.00 0.00 178.44 177.78 2npu h MET 2079N 0.54 -0.42 -0.15 1.13 2.86 -1.03 1.23 114.93 119.10 2npu h MET 2079Ca 0.46 0.03 -0.18 0.00 -2.06 0.00 0.00 59.70 57.95 2npu h MET 2079Cb 0.95 0.09 -0.00 0.00 0.06 0.00 0.00 31.60 32.70 2npu h MET 2079CO -0.20 -0.28 -0.65 1.05 1.06 0.00 0.00 176.91 177.89 2npu h GLU 2080N -0.43 0.56 -0.65 1.72 4.11 -0.43 -2.33 114.58 117.13 2npu h GLU 2080Ca 0.02 -0.41 -0.04 0.00 0.07 0.00 0.00 59.36 59.01 2npu h GLU 2080Cb 0.44 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.73 2npu h GLU 2080CO -0.11 1.03 0.26 0.00 0.07 0.00 0.00 179.01 180.25 2npu h ALA 2081N 0.87 0.84 -0.23 1.06 0.00 0.70 -1.03 119.26 121.47 2npu h ALA 2081Ca -0.02 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 54.65 2npu h ALA 2081Cb 1.22 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 2npu h ALA 2081CO 0.12 0.47 -0.16 0.37 0.00 0.00 0.00 179.25 180.05 2npu h GLN 2082N 0.92 0.40 -0.32 0.00 4.15 0.16 -1.60 115.11 118.81 2npu h GLN 2082Ca 0.22 -0.11 -0.12 0.00 0.77 0.00 0.00 58.65 59.40 2npu h GLN 2082Cb 0.21 -0.04 -0.01 0.00 0.21 0.00 0.00 27.48 27.85 2npu h GLN 2082CO -0.02 0.55 -0.29 1.49 -1.93 0.00 0.00 178.83 178.63 2npu h GLU 2083N 0.37 0.68 -0.36 1.69 4.81 -0.81 -1.52 114.58 119.43 2npu h GLU 2083Ca 0.07 -0.29 -0.11 0.00 -0.13 0.00 0.00 59.36 58.89 2npu h GLU 2083Cb 0.50 -0.02 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 2npu h GLU 2083CO 0.03 0.89 -0.23 -1.49 -0.73 0.00 0.00 179.01 177.47 2npu h TRP 2084N 0.58 0.82 0.06 0.92 4.06 -0.71 -0.27 115.95 121.41 2npu h TRP 2084Ca 0.07 -0.19 -0.00 0.00 2.06 0.00 0.00 58.89 60.83 2npu h TRP 2084Cb 0.79 -0.20 0.00 0.00 -1.00 0.00 0.00 29.16 28.75 2npu h TRP 2084CO 0.04 0.89 -0.03 0.00 -3.56 0.00 0.00 178.44 175.77 2npu h ARG 2086N -0.14 1.04 -0.51 0.00 -0.00 -1.06 0.45 114.38 114.16 2npu h ARG 2086Ca -0.01 -0.06 0.06 0.00 -0.50 0.00 0.00 59.98 59.47 2npu h ARG 2086Cb 0.11 -0.24 -0.05 0.00 0.00 0.00 0.00 29.97 29.80 2npu h ARG 2086CO 0.01 0.69 0.22 0.87 0.00 0.00 0.00 179.97 181.77 2npu h LYS 2087N 1.07 0.42 -0.13 0.04 1.57 -0.57 0.29 116.57 119.26 2npu h LYS 2087Ca 0.35 -0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 59.05 2npu h LYS 2087Cb 0.02 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.23 2npu h LYS 2087CO -0.12 0.28 -0.13 -0.92 -0.57 0.00 0.00 179.45 177.99 2npu h TYR 2088N 0.43 0.38 -0.12 -1.35 5.03 -0.27 1.04 116.97 122.10 2npu h TYR 2088Ca 0.23 -0.11 0.04 0.00 2.58 0.00 0.00 58.73 61.47 2npu h TYR 2088Cb 0.20 -0.08 -0.00 0.00 1.55 0.00 0.00 36.73 38.39 2npu h TYR 2088CO -0.13 0.72 0.11 0.52 -1.32 0.00 0.00 178.16 178.06 2npu h MET 2089N -0.07 0.00 0.00 1.82 2.86 0.30 1.87 114.93 121.71 2npu h MET 2089Ca 0.02 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.55 2npu h MET 2089Cb 0.65 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.30 2npu h MET 2089CO 0.03 0.00 -0.96 1.17 1.06 0.00 0.00 176.91 178.21 2npu n LYS 2090N -4.13 0.51 0.00 1.72 0.00 0.98 -4.72 118.16 112.52 2npu n LYS 2090Ca 0.00 0.48 -0.01 0.00 0.00 0.00 0.00 58.31 58.78 2npu n LYS 2090Cb 0.22 -1.66 -0.01 0.00 0.00 0.00 0.00 35.03 33.59 2npu n LYS 2090CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 177.40 178.17 2npu h SER 2091N -1.00 -0.06 0.00 3.14 0.02 0.13 -3.51 113.55 112.27 2npu h SER 2091Ca -0.16 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.79 2npu h SER 2091Cb 0.90 0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.45 2npu h SER 2091CO -0.10 0.23 0.00 0.61 -1.14 0.00 0.00 176.83 176.43 2npu n GLY 2092N 1.56 0.28 3.21 -3.77 0.00 0.63 -4.98 105.19 102.12 2npu n GLY 2092Ca -0.01 -0.69 -0.09 0.00 0.00 0.00 0.00 46.02 45.23 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 0.00 -0.17 0.52 1.61 0.01 -1.26 -5.01 114.94 110.64 2npu s ASN 2093Ca 0.00 0.88 0.25 0.00 -0.71 0.00 0.00 52.86 53.28 2npu s ASN 2093Cb 0.00 1.29 1.37 0.00 0.41 0.00 0.00 41.25 44.32 2npu s ASN 2093CO 0.00 -0.24 1.96 0.58 -1.51 0.00 0.00 177.10 177.89 2npu h VAL 2094N 6.18 0.70 -0.12 1.60 2.07 -1.97 0.94 116.25 125.65 2npu h VAL 2094Ca -0.16 -0.02 0.03 0.00 0.82 0.00 0.00 66.70 67.37 2npu h VAL 2094Cb 1.11 0.64 -0.03 0.00 -1.52 0.00 0.00 31.29 31.50 2npu h VAL 2094CO 0.14 0.01 -0.05 0.50 0.02 0.00 0.00 177.57 178.19 2npu h LYS 2095N 0.06 -0.03 -0.52 1.57 3.11 -1.98 1.47 116.57 120.25 2npu h LYS 2095Ca 0.31 0.00 -0.12 0.00 -2.81 0.00 0.00 60.65 58.03 2npu h LYS 2095Cb 1.15 0.01 -0.02 0.00 -1.00 0.00 0.00 32.23 32.37 2npu h LYS 2095CO -0.02 -0.02 -0.15 -0.44 -2.81 0.00 0.00 179.45 176.01 2npu h ASP 2096N -0.03 1.02 -0.59 4.20 3.32 -1.24 -1.38 116.42 121.72 2npu h ASP 2096Ca 0.06 -0.35 -0.02 0.00 0.02 0.00 0.00 57.03 56.74 2npu h ASP 2096Cb 0.13 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.37 2npu h ASP 2096CO -0.14 1.15 0.27 0.25 -1.72 0.00 0.00 179.24 179.05 2npu h LEU 2097N 0.89 0.78 -0.26 1.55 5.85 -0.40 -1.10 115.31 122.63 2npu h LEU 2097Ca 0.13 -0.14 -0.00 0.00 0.84 0.00 0.00 57.88 58.71 2npu h LEU 2097Cb 0.72 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.53 2npu h LEU 2097CO 0.05 0.71 0.15 0.74 -0.34 0.00 0.00 178.44 179.75 2npu h THR 2098N 0.81 1.10 -0.53 1.05 2.02 0.23 0.15 112.91 117.74 2npu h THR 2098Ca 0.20 -0.25 0.05 0.00 0.77 0.00 0.00 66.41 67.18 2npu h THR 2098Cb 0.14 0.80 -0.05 0.00 -1.74 0.00 0.00 68.15 67.30 2npu h THR 2098CO -0.02 0.10 0.26 1.56 0.37 0.00 0.00 175.52 177.78 2npu h GLN 2099N 0.32 0.48 -0.29 6.66 1.08 -0.95 0.75 115.11 123.16 2npu h GLN 2099Ca 0.09 -0.03 -0.00 0.00 -1.45 0.00 0.00 58.65 57.26 2npu h GLN 2099Cb 0.03 -0.11 -0.01 0.00 -0.05 0.00 0.00 27.48 27.34 2npu h GLN 2099CO -0.02 0.32 0.18 0.00 -0.95 0.00 0.00 178.83 178.36 2npu h ALA 2100N 1.30 0.37 -0.03 3.87 0.00 -0.86 0.24 119.26 124.14 2npu h ALA 2100Ca 0.24 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 55.07 2npu h ALA 2100Cb 0.17 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 2npu h ALA 2100CO -0.18 -0.14 -0.16 -1.49 0.00 0.00 0.00 179.25 177.28 2npu h TRP 2101N 0.38 0.05 -0.07 0.00 -0.00 -0.16 -0.83 115.95 115.32 2npu h TRP 2101Ca 0.11 -0.00 -0.02 0.00 -0.00 0.00 0.00 58.89 58.97 2npu h TRP 2101Cb -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 29.16 29.14 2npu h TRP 2101CO -0.05 0.22 -0.01 0.22 -0.00 0.00 0.00 178.44 178.82 2npu h ASP 2102N 0.05 0.14 0.03 -3.49 3.58 0.20 -0.18 116.42 116.75 2npu h ASP 2102Ca 0.01 -0.36 0.01 0.00 0.42 0.00 0.00 57.03 57.12 2npu h ASP 2102Cb 0.32 -0.04 -0.02 0.00 1.72 0.00 0.00 39.33 41.32 2npu h ASP 2102CO 0.02 0.47 -0.11 -0.07 -2.88 0.00 0.00 179.24 176.67 2npu h LEU 2103N -0.18 -0.30 0.13 2.28 3.38 -0.01 -1.34 115.31 119.27 2npu h LEU 2103Ca 0.02 0.04 0.02 0.00 0.09 0.00 0.00 57.88 58.05 2npu h LEU 2103Cb 0.40 0.12 -0.04 0.00 0.09 0.00 0.00 40.66 41.24 2npu h LEU 2103CO 0.01 -0.16 -0.32 1.88 0.09 0.00 0.00 178.44 179.94 2npu h TYR 2104N -0.20 -0.89 -1.02 1.13 0.05 -1.14 -1.36 116.97 113.55 2npu h TYR 2104Ca 0.03 0.02 0.25 0.00 0.05 0.00 0.00 58.73 59.08 2npu h TYR 2104Cb 0.23 0.37 -0.11 0.00 1.01 0.00 0.00 36.73 38.23 2npu h TYR 2104CO -0.15 -0.43 0.62 -0.92 -1.05 0.00 0.00 178.16 176.22 2npu h TYR 2105N -0.56 0.91 0.35 4.88 5.03 -0.81 1.56 116.97 128.34 2npu h TYR 2105Ca 0.03 0.03 -0.01 0.00 2.58 0.00 0.00 58.73 61.36 2npu h TYR 2105Cb 0.58 -0.26 -0.00 0.00 1.55 0.00 0.00 36.73 38.59 2npu h TYR 2105CO -0.28 0.08 -0.22 1.25 -1.32 0.00 0.00 178.16 177.67 2npu h HIS 2106N 0.54 -0.56 -0.05 -3.82 2.76 -0.15 1.92 115.15 115.79 2npu h HIS 2106Ca 0.63 -0.01 -0.01 0.00 -2.20 0.00 0.00 60.37 58.78 2npu h HIS 2106Cb 1.29 0.20 -0.00 0.00 1.55 0.00 0.00 27.41 30.45 2npu h HIS 2106CO -0.00 -0.34 -0.02 -0.39 -1.30 0.00 0.00 177.93 175.88 2npu h VAL 2107N -0.55 1.32 0.00 5.26 -1.51 -0.35 -1.38 116.25 119.06 2npu h VAL 2107Ca -0.04 -1.00 -0.00 0.00 -1.23 0.00 0.00 66.70 64.43 2npu h VAL 2107Cb 0.45 1.90 -0.00 0.00 -2.13 0.00 0.00 31.29 31.51 2npu h VAL 2107CO 0.04 0.27 -0.02 -0.26 -1.23 0.00 0.00 177.57 176.38 2npu h PHE 2108N -0.29 0.00 -0.02 5.19 -1.00 0.22 -0.81 116.94 120.23 2npu h PHE 2108Ca 0.01 0.00 -0.21 0.00 2.81 0.00 0.00 57.97 60.58 2npu h PHE 2108Cb 0.45 0.00 -0.00 0.00 3.61 0.00 0.00 35.95 40.00 2npu h PHE 2108CO 0.07 0.02 -0.87 -0.09 -1.61 0.00 0.00 178.31 175.82 2npu h ARG 2109N 0.00 0.37 0.10 1.51 2.43 0.33 -3.23 114.38 115.88 2npu h ARG 2109Ca -0.00 -0.37 -0.00 0.00 -0.81 0.00 0.00 59.98 58.80 2npu h ARG 2109Cb 0.03 0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.68 2npu h ARG 2109CO 0.00 1.04 -0.05 0.00 -1.51 0.00 0.00 179.97 179.46 2npu h ARG 2110N 0.22 -0.12 -1.31 0.20 2.47 -0.04 0.75 114.38 116.54 2npu h ARG 2110Ca -0.06 0.01 0.39 0.00 -1.26 0.00 0.00 59.98 59.06 2npu h ARG 2110Cb 1.49 0.03 -0.09 0.00 -1.65 0.00 0.00 29.97 29.75 2npu h ARG 2110CO 0.15 0.23 0.89 -0.84 0.56 0.00 0.00 179.97 180.96 2npu h ILE 2111N -0.49 0.29 0.00 2.04 3.07 -1.33 -0.31 117.51 120.78 2npu h ILE 2111Ca -0.01 -0.04 -0.14 0.00 1.55 0.00 0.00 64.86 66.22 2npu h ILE 2111Cb 0.41 0.15 -0.02 0.00 -0.27 0.00 0.00 36.82 37.09 2npu h ILE 2111CO 0.02 0.02 -0.86 0.28 -1.05 0.00 0.00 178.15 176.57 2npu h SER 2112N 0.12 0.00 -1.27 2.16 0.02 -1.51 -3.47 113.55 109.61 2npu h SER 2112Ca 0.71 -0.42 -0.76 0.00 -0.84 0.00 0.00 61.79 60.48 2npu h SER 2112Cb 2.40 0.00 0.04 0.00 0.14 0.00 0.00 62.40 64.98 2npu h SER 2112CO -0.21 1.20 0.34 0.29 -1.14 0.00 0.00 176.83 177.32 2npu n LYS 2113N -4.52 0.47 0.00 3.45 4.76 0.26 -4.59 118.16 118.00 2npu n LYS 2113Ca -0.22 0.17 0.14 0.00 -2.87 0.00 0.00 58.31 55.53 2npu n LYS 2113Cb 0.52 -1.73 0.83 0.00 -1.84 0.00 0.00 35.03 32.81 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07