#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 4.06 0.00 0.03 1.02 -1.26 -4.92 120.64 119.57 2npu n GLU 2015Ca 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 2npu n GLU 2015Cb 0.00 -0.81 0.00 0.00 -0.02 0.00 0.00 31.44 30.61 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 -1.25 0.00 -3.61 -4.62 7.99 -1.26 -4.36 117.00 109.88 2npu n LEU 2016Ca 0.00 0.00 -0.21 0.00 -0.01 0.00 0.00 56.01 55.79 2npu n LEU 2016Cb 0.07 0.00 -0.16 0.00 -0.11 0.00 0.00 43.42 43.22 2npu n LEU 2016CO 0.08 0.00 -0.29 -0.63 -1.51 0.00 0.00 177.39 175.04 2npu s ILE 2017N 0.00 -0.18 0.00 -0.08 1.09 -1.26 -5.12 121.20 115.65 2npu s ILE 2017Ca 0.00 0.09 0.00 0.00 -1.10 0.00 0.00 60.65 59.64 2npu s ILE 2017Cb 0.00 -0.44 0.00 0.00 -1.06 0.00 0.00 42.46 40.96 2npu s ILE 2017CO 0.00 -0.07 0.00 -1.14 -0.10 0.00 0.00 174.94 173.63 2npu n ARG 2018N 5.30 0.00 -1.26 2.79 3.00 -1.26 -5.10 116.66 120.13 2npu n ARG 2018Ca -0.05 0.00 -0.42 0.00 -0.00 0.00 0.00 57.85 57.38 2npu n ARG 2018Cb 0.49 0.00 -0.01 0.00 0.00 0.00 0.00 32.46 32.94 2npu n ARG 2018CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 2npu n VAL 2019N -0.02 1.20 0.00 5.15 0.31 -1.26 -4.94 118.33 118.77 2npu n VAL 2019Ca 0.00 -0.47 0.00 0.00 -0.01 0.00 0.00 64.34 63.86 2npu n VAL 2019Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 2npu n VAL 2019CO 0.00 0.00 0.00 -0.81 -1.32 0.00 0.00 176.83 174.70 2npu n PRO 2020N 1.11 0.00 -1.76 5.55 -0.04 -1.26 -4.46 135.00 134.14 2npu n PRO 2020Ca 0.14 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.40 2npu n PRO 2020Cb 0.31 -0.12 -0.09 0.00 -0.04 0.00 0.00 33.50 33.55 2npu n PRO 2020CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 2npu s ILE 2021N 0.00 3.20 0.06 0.52 -5.25 -1.26 -4.76 121.20 113.71 2npu s ILE 2021Ca 0.00 -0.32 -0.26 0.00 -0.99 0.00 0.00 60.65 59.08 2npu s ILE 2021Cb 0.00 -4.08 0.07 0.00 2.95 0.00 0.00 42.46 41.39 2npu s ILE 2021CO 0.00 -0.38 0.62 -0.22 -1.79 0.00 0.00 174.94 173.17 2npu s LEU 2022N 14.74 -0.51 -0.12 0.37 2.96 -1.26 -5.06 118.68 129.80 2npu s LEU 2022Ca 0.78 0.31 -0.26 0.00 -0.22 0.00 0.00 54.13 54.74 2npu s LEU 2022Cb -0.05 2.49 -0.23 0.00 0.50 0.00 0.00 46.19 48.90 2npu s LEU 2022CO 0.15 -0.78 0.77 -0.50 -1.32 0.00 0.00 176.35 174.67 2npu h TRP 2023N 2.54 -0.01 -0.28 5.38 4.06 -1.93 -3.16 115.95 122.55 2npu h TRP 2023Ca -0.31 -0.00 0.08 0.00 2.06 0.00 0.00 58.89 60.72 2npu h TRP 2023Cb 1.23 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 29.38 2npu h TRP 2023CO 0.31 0.82 0.70 0.45 -3.56 0.00 0.00 178.44 177.17 2npu h HIS 2024N -0.93 0.00 -0.24 0.49 3.86 -1.95 1.71 115.15 118.09 2npu h HIS 2024Ca -0.00 0.00 -0.12 0.00 -1.16 0.00 0.00 60.37 59.09 2npu h HIS 2024Cb 0.83 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.29 2npu h HIS 2024CO 0.23 0.00 -0.35 1.49 0.86 0.00 0.00 177.93 180.16 2npu h GLU 2025N 0.00 0.52 0.07 2.45 4.57 -1.79 -0.26 114.58 120.14 2npu h GLU 2025Ca 0.13 -0.24 -0.24 0.00 -1.18 0.00 0.00 59.36 57.83 2npu h GLU 2025Cb 1.54 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 30.11 2npu h GLU 2025CO -0.00 0.80 -1.12 0.00 -1.18 0.00 0.00 179.01 177.51 2npu h MET 2026N 0.44 0.18 -0.12 1.92 -0.00 0.24 -0.99 114.93 116.60 2npu h MET 2026Ca 0.05 -0.28 -0.03 0.00 -0.00 0.00 0.00 59.70 59.44 2npu h MET 2026Cb 0.82 0.10 -0.00 0.00 -0.00 0.00 0.00 31.60 32.52 2npu h MET 2026CO 0.07 1.12 -0.04 -1.49 -0.00 0.00 0.00 176.91 176.57 2npu h TRP 2027N 0.05 0.27 0.60 -0.10 4.06 -1.25 1.48 115.95 121.06 2npu h TRP 2027Ca -0.08 -0.06 -0.03 0.00 2.06 0.00 0.00 58.89 60.78 2npu h TRP 2027Cb 1.85 -0.06 0.01 0.00 -1.00 0.00 0.00 29.16 29.95 2npu h TRP 2027CO 0.04 0.55 -0.29 0.45 -3.56 0.00 0.00 178.44 175.63 2npu h HIS 2028N -0.09 -0.75 -0.43 0.49 3.86 -1.12 -1.60 115.15 115.52 2npu h HIS 2028Ca 0.03 -0.02 -0.01 0.00 -1.16 0.00 0.00 60.37 59.21 2npu h HIS 2028Cb 0.47 0.25 -0.02 0.00 1.06 0.00 0.00 27.41 29.16 2npu h HIS 2028CO 0.06 -0.41 0.23 1.05 0.86 0.00 0.00 177.93 179.72 2npu h GLU 2029N -1.06 0.59 0.56 2.45 -0.00 -1.23 0.21 114.58 116.10 2npu h GLU 2029Ca -0.08 -0.05 -0.02 0.00 -0.00 0.00 0.00 59.36 59.20 2npu h GLU 2029Cb 0.67 -0.12 -0.00 0.00 -0.00 0.00 0.00 28.75 29.29 2npu h GLU 2029CO 0.14 0.43 -0.36 0.78 -0.00 0.00 0.00 179.01 180.00 2npu h GLY 2030N 0.67 -1.07 1.80 1.06 0.00 0.22 -1.38 103.07 104.37 2npu h GLY 2030Ca 0.15 0.44 -0.00 0.00 0.00 0.00 0.00 47.33 47.92 2npu h GLY 2030CO -0.03 -0.36 0.12 1.41 0.00 0.00 0.00 176.54 177.69 2npu h LEU 2031N -0.86 0.23 -0.46 3.11 3.38 -1.16 0.12 115.31 119.67 2npu h LEU 2031Ca -0.07 -0.01 0.07 0.00 0.09 0.00 0.00 57.88 57.96 2npu h LEU 2031Cb 0.70 -0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.33 2npu h LEU 2031CO 0.07 0.18 0.09 -0.33 0.09 0.00 0.00 178.44 178.53 2npu h GLU 2032N 0.27 0.22 0.01 1.13 5.08 -0.48 1.80 114.58 122.60 2npu h GLU 2032Ca 0.07 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.42 2npu h GLU 2032Cb -0.01 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.19 2npu h GLU 2032CO -0.01 0.14 -0.00 1.49 -1.00 0.00 0.00 179.01 179.63 2npu h GLU 2033N 0.22 -0.01 -0.56 2.33 4.22 -0.42 -0.73 114.58 119.64 2npu h GLU 2033Ca 0.23 0.00 0.09 0.00 0.08 0.00 0.00 59.36 59.76 2npu h GLU 2033Cb 0.29 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.47 2npu h GLU 2033CO -0.30 0.85 0.17 0.00 -2.18 0.00 0.00 179.01 177.55 2npu h ALA 2034N 0.03 0.69 -0.32 2.92 0.00 -0.63 0.34 119.26 122.29 2npu h ALA 2034Ca -0.00 0.09 -0.07 0.00 0.00 0.00 0.00 54.91 54.93 2npu h ALA 2034Cb 0.86 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.73 2npu h ALA 2034CO 0.00 -0.24 -0.08 1.03 0.00 0.00 0.00 179.25 179.96 2npu h SER 2035N 0.33 0.62 -0.13 0.00 0.87 0.27 0.63 113.55 116.14 2npu h SER 2035Ca 0.28 -0.37 0.04 0.00 -1.23 0.00 0.00 61.79 60.52 2npu h SER 2035Cb 0.36 -0.17 -0.05 0.00 -0.44 0.00 0.00 62.40 62.10 2npu h SER 2035CO -0.31 0.84 -0.15 0.03 -0.53 0.00 0.00 176.83 176.70 2npu h ARG 2036N 0.39 -0.19 -0.32 2.24 3.08 0.02 0.53 114.38 120.12 2npu h ARG 2036Ca 0.08 0.01 -0.15 0.00 0.07 0.00 0.00 59.98 60.00 2npu h ARG 2036Cb 0.57 0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.66 2npu h ARG 2036CO 0.03 -0.12 -0.37 1.37 -1.07 0.00 0.00 179.97 179.81 2npu h LEU 2037N -0.19 0.89 0.03 3.04 8.10 -0.33 0.93 115.31 127.78 2npu h LEU 2037Ca 0.09 -0.48 0.03 0.00 0.11 0.00 0.00 57.88 57.63 2npu h LEU 2037Cb 0.33 -0.25 -0.04 0.00 -0.44 0.00 0.00 40.66 40.25 2npu h LEU 2037CO -0.24 1.19 -0.29 0.22 -4.11 0.00 0.00 178.44 175.21 2npu h TYR 2038N 0.60 -0.78 0.05 0.17 3.20 0.90 2.31 116.97 123.42 2npu h TYR 2038Ca 0.05 0.02 -0.20 0.00 3.14 0.00 0.00 58.73 61.74 2npu h TYR 2038Cb 0.96 0.34 0.02 0.00 1.54 0.00 0.00 36.73 39.59 2npu h TYR 2038CO 0.07 -0.38 -0.82 0.74 -1.64 0.00 0.00 178.16 176.12 2npu h PHE 2039N -0.45 0.73 0.00 -3.82 0.04 0.02 -1.79 116.94 111.68 2npu h PHE 2039Ca 0.05 -0.44 0.00 0.00 2.80 0.00 0.00 57.97 60.39 2npu h PHE 2039Cb 0.52 -0.07 0.00 0.00 2.20 0.00 0.00 35.95 38.60 2npu h PHE 2039CO -0.30 1.28 0.00 0.41 -0.60 0.00 0.00 178.31 179.10 2npu n GLY 2040N 1.24 -0.82 0.37 -1.45 0.00 0.32 -4.00 105.19 100.85 2npu n GLY 2040Ca -0.12 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.02 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 0.69 0.00 1.61 4.57 0.35 -3.45 114.58 118.34 2npu h GLU 2041Ca 0.00 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.14 2npu h GLU 2041Cb 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 28.75 28.44 2npu h GLU 2041CO 0.00 0.45 0.00 -2.13 -1.18 0.00 0.00 179.01 176.15 2npu n ARG 2042N -4.58 0.00 -4.71 1.92 3.00 0.20 -4.98 116.66 107.52 2npu n ARG 2042Ca 0.18 0.11 -0.33 0.00 -0.00 0.00 0.00 57.85 57.82 2npu n ARG 2042Cb 0.49 -2.64 -0.15 0.00 0.00 0.00 0.00 32.46 30.16 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 -2.23 3.95 0.14 6.15 0.01 -1.22 -4.98 114.94 116.76 2npu s ASN 2043Ca 0.00 -0.36 0.12 0.00 -0.71 0.00 0.00 52.86 51.91 2npu s ASN 2043Cb 0.00 -1.61 -0.11 0.00 0.41 0.00 0.00 41.25 39.94 2npu s ASN 2043CO 0.00 0.14 1.19 -0.37 -1.51 0.00 0.00 177.10 176.55 2npu h VAL 2044N 5.47 1.16 -1.01 1.60 -1.51 -1.90 -3.28 116.25 116.78 2npu h VAL 2044Ca -0.27 -2.74 0.24 0.00 -1.23 0.00 0.00 66.70 62.70 2npu h VAL 2044Cb 1.21 2.54 -0.12 0.00 -2.13 0.00 0.00 31.29 32.79 2npu h VAL 2044CO 0.56 0.66 0.61 0.07 -1.23 0.00 0.00 177.57 178.24 2npu h LYS 2045N 0.00 0.56 0.24 5.19 -0.00 -1.98 0.46 116.57 121.04 2npu h LYS 2045Ca -0.07 -0.03 0.00 0.00 -0.00 0.00 0.00 60.65 60.55 2npu h LYS 2045Cb 1.65 -0.13 -0.01 0.00 -0.00 0.00 0.00 32.23 33.74 2npu h LYS 2045CO 0.09 0.37 -0.21 0.78 -0.00 0.00 0.00 179.45 180.48 2npu h GLY 2046N 0.58 -0.48 0.33 0.07 0.00 -1.94 0.46 103.07 102.09 2npu h GLY 2046Ca 0.63 0.24 0.13 0.00 0.00 0.00 0.00 47.33 48.33 2npu h GLY 2046CO -0.44 -0.20 0.46 1.98 0.00 0.00 0.00 176.54 178.33 2npu h MET 2047N -0.47 0.67 -0.46 4.80 1.85 -1.12 0.17 114.93 120.37 2npu h MET 2047Ca -0.01 -0.04 -0.08 0.00 -0.61 0.00 0.00 59.70 58.96 2npu h MET 2047Cb 0.43 -0.15 -0.02 0.00 0.43 0.00 0.00 31.60 32.29 2npu h MET 2047CO -0.03 0.45 -0.04 0.74 -0.40 0.00 0.00 176.91 177.63 2npu h PHE 2048N 0.69 0.83 0.00 1.39 0.04 -0.85 -1.23 116.94 117.81 2npu h PHE 2048Ca 0.44 -0.13 0.00 0.00 2.80 0.00 0.00 57.97 61.09 2npu h PHE 2048Cb 0.55 -0.22 0.00 0.00 2.20 0.00 0.00 35.95 38.48 2npu h PHE 2048CO -0.08 0.79 0.00 0.39 -0.60 0.00 0.00 178.31 178.82 2npu n GLU 2049N -4.20 0.23 0.02 1.51 1.02 0.11 -0.13 120.64 119.20 2npu n GLU 2049Ca 0.02 0.30 -0.21 0.00 -0.02 0.00 0.00 57.16 57.25 2npu n GLU 2049Cb 0.32 -1.83 -0.14 0.00 -0.02 0.00 0.00 31.44 29.77 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 1.16 0.03 2.62 2.07 0.16 -3.34 116.25 118.96 2npu h VAL 2050Ca 0.00 -2.44 -0.14 0.00 0.82 0.00 0.00 66.70 64.95 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 0.70 -0.55 -0.07 0.02 0.00 0.00 177.57 177.67 2npu h LEU 2051N -0.32 0.43 -0.77 2.57 4.07 -1.19 -2.38 115.31 117.71 2npu h LEU 2051Ca -0.26 -0.81 0.12 0.00 0.08 0.00 0.00 57.88 57.00 2npu h LEU 2051Cb 1.73 -0.13 -0.12 0.00 1.08 0.00 0.00 40.66 43.21 2npu h LEU 2051CO 0.08 1.20 -0.31 -0.62 -1.08 0.00 0.00 178.44 177.71 2npu n GLU 2052N -4.27 -0.19 -0.04 1.13 -0.58 0.82 0.24 120.64 117.76 2npu n GLU 2052Ca -0.11 1.18 -0.13 0.00 -0.42 0.00 0.00 57.16 57.68 2npu n GLU 2052Cb 0.66 -1.76 -0.11 0.00 -0.57 0.00 0.00 31.44 29.66 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 -0.01 -0.31 3.49 0.13 -1.68 -1.26 132.00 132.37 2npu h PRO 2053Ca 0.26 0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.46 2npu h PRO 2053Cb 0.45 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 31.50 2npu h PRO 2053CO -0.76 0.73 -0.36 -0.07 -0.23 0.00 0.00 178.00 177.31 2npu h LEU 2054N -0.76 -1.16 0.19 1.56 4.07 -0.29 1.67 115.31 120.59 2npu h LEU 2054Ca -0.00 0.19 -0.01 0.00 0.08 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.74 0.52 0.00 0.00 1.08 0.00 0.00 40.66 43.00 2npu h LEU 2054CO 0.00 -0.35 -0.10 0.45 -1.08 0.00 0.00 178.44 177.36 2npu h HIS 2055N -0.33 -0.26 -0.41 1.13 3.86 0.31 -1.97 115.15 117.48 2npu h HIS 2055Ca 0.14 -0.01 0.08 0.00 -1.16 0.00 0.00 60.37 59.42 2npu h HIS 2055Cb 0.56 0.09 -0.08 0.00 1.06 0.00 0.00 27.41 29.04 2npu h HIS 2055CO -0.52 -0.16 -0.09 0.00 0.86 0.00 0.00 177.93 178.02 2npu h ALA 2056N 0.54 0.28 -0.98 2.45 0.00 -0.18 0.15 119.26 121.52 2npu h ALA 2056Ca -0.02 0.16 0.21 0.00 0.00 0.00 0.00 54.91 55.25 2npu h ALA 2056Cb 0.22 0.30 -0.09 0.00 0.00 0.00 0.00 17.79 18.21 2npu h ALA 2056CO 0.04 -0.45 0.62 1.98 0.00 0.00 0.00 179.25 181.44 2npu h MET 2057N 0.01 0.59 -0.27 0.00 -1.53 0.28 0.36 114.93 114.37 2npu h MET 2057Ca 0.20 -0.04 -0.11 0.00 -3.44 0.00 0.00 59.70 56.32 2npu h MET 2057Cb 0.30 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.20 2npu h MET 2057CO -0.41 0.39 -0.28 0.52 0.14 0.00 0.00 176.91 177.26 2npu h MET 2058N 0.61 0.54 0.26 0.39 2.86 0.02 1.74 114.93 121.34 2npu h MET 2058Ca 0.55 -0.22 -0.01 0.00 -2.06 0.00 0.00 59.70 57.95 2npu h MET 2058Cb 1.07 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.71 2npu h MET 2058CO -0.31 0.77 -0.12 0.93 1.06 0.00 0.00 176.91 179.24 2npu h GLU 2059N 0.47 -0.33 0.00 1.72 4.39 0.58 -3.09 114.58 118.32 2npu h GLU 2059Ca 0.06 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.79 2npu h GLU 2059Cb 0.73 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.46 2npu h GLU 2059CO 0.06 -0.22 0.00 2.89 -1.16 0.00 0.00 179.01 180.58 2npu n ARG 2060N -4.08 0.22 -3.54 2.33 1.85 0.41 -3.78 116.66 110.07 2npu n ARG 2060Ca -0.04 0.38 -0.27 0.00 -1.00 0.00 0.00 57.85 56.92 2npu n ARG 2060Cb 0.14 -1.87 -0.09 0.00 -1.05 0.00 0.00 32.46 29.59 2npu n ARG 2060CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2npu n GLY 2061N 0.28 4.32 0.00 2.89 0.00 0.59 -5.03 105.19 108.24 2npu n GLY 2061Ca 0.03 -2.56 0.00 0.00 0.00 0.00 0.00 46.02 43.48 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 1.28 0.67 0.00 1.61 -0.04 -1.17 -4.17 135.00 133.19 2npu n PRO 2062Ca 0.26 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.72 2npu n PRO 2062Cb 0.41 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.87 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 -3.90 0.54 7.27 -1.26 -5.06 117.38 114.69 2npu n GLN 2063Ca 0.00 0.00 -0.10 0.00 0.07 0.00 0.00 57.00 56.97 2npu n GLN 2063Cb 0.00 0.00 -0.01 0.00 2.41 0.00 0.00 30.24 32.64 2npu n GLN 2063CO 0.00 0.00 0.00 0.95 0.07 0.00 0.00 177.06 178.08 2npu s THR 2064N -0.73 0.00 0.47 1.69 -4.23 -1.26 -5.00 115.64 106.58 2npu s THR 2064Ca 0.00 -1.19 0.21 0.00 -1.18 0.00 0.00 61.69 59.54 2npu s THR 2064Cb 0.00 -2.64 0.26 0.00 1.34 0.00 0.00 72.50 71.46 2npu s THR 2064CO 0.00 0.00 2.08 0.25 -0.54 0.00 0.00 174.62 176.41 2npu h LEU 2065N 2.05 0.00 -0.49 4.79 7.12 -2.02 0.99 115.31 127.74 2npu h LEU 2065Ca -0.29 0.00 -0.15 0.00 0.13 0.00 0.00 57.88 57.58 2npu h LEU 2065Cb 1.25 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.37 2npu h LEU 2065CO 0.37 0.11 -0.34 0.11 -0.13 0.00 0.00 178.44 178.56 2npu h LYS 2066N 0.00 0.86 0.00 1.25 1.79 -2.02 -2.71 116.57 115.73 2npu h LYS 2066Ca -0.00 -0.42 -0.02 0.00 -2.18 0.00 0.00 60.65 58.03 2npu h LYS 2066Cb 0.23 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.87 2npu h LYS 2066CO 0.01 1.07 -0.08 0.93 -1.08 0.00 0.00 179.45 180.31 2npu h GLU 2067N 0.72 0.00 0.00 3.15 4.39 -1.61 -3.14 114.58 118.09 2npu h GLU 2067Ca 0.07 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.77 2npu h GLU 2067Cb 0.91 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.56 2npu h GLU 2067CO 0.08 0.08 -0.01 1.15 -1.16 0.00 0.00 179.01 179.15 2npu h THR 2068N 0.00 0.68 -0.03 1.13 2.02 -0.52 0.25 112.91 116.44 2npu h THR 2068Ca -0.00 -0.03 -0.16 0.00 0.77 0.00 0.00 66.41 66.99 2npu h THR 2068Cb 1.00 1.02 -0.01 0.00 -1.74 0.00 0.00 68.15 68.42 2npu h THR 2068CO 0.01 0.01 -0.72 0.28 0.37 0.00 0.00 175.52 175.47 2npu h SER 2069N 0.00 0.22 -0.10 4.18 0.02 -1.57 -0.05 113.55 116.24 2npu h SER 2069Ca -0.00 -0.15 -0.03 0.00 -0.84 0.00 0.00 61.79 60.77 2npu h SER 2069Cb 0.01 -0.06 -0.00 0.00 0.14 0.00 0.00 62.40 62.49 2npu h SER 2069CO 0.00 0.86 -0.05 0.15 -1.14 0.00 0.00 176.83 176.65 2npu h PHE 2070N 0.12 0.24 0.00 3.45 3.04 -1.12 1.41 116.94 124.09 2npu h PHE 2070Ca -0.02 -0.06 -0.11 0.00 3.98 0.00 0.00 57.97 61.76 2npu h PHE 2070Cb 1.27 -0.05 -0.02 0.00 2.56 0.00 0.00 35.95 39.71 2npu h PHE 2070CO 0.02 0.58 -0.51 -0.97 -2.02 0.00 0.00 178.31 175.41 2npu h ASN 2071N -0.16 0.00 0.01 0.41 -0.73 -1.45 -2.97 115.58 110.68 2npu h ASN 2071Ca 0.02 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.19 2npu h ASN 2071Cb 0.52 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.11 2npu h ASN 2071CO 0.02 0.51 -0.00 1.56 -0.37 0.00 0.00 177.43 179.14 2npu h GLN 2072N 0.00 -0.01 -0.89 6.67 4.20 -0.88 1.52 115.11 125.73 2npu h GLN 2072Ca -0.01 0.00 0.18 0.00 0.06 0.00 0.00 58.65 58.89 2npu h GLN 2072Cb 0.98 0.00 -0.17 0.00 0.30 0.00 0.00 27.48 28.59 2npu h GLN 2072CO 0.07 0.73 -0.19 0.00 -0.67 0.00 0.00 178.83 178.76 2npu h ALA 2073N -0.22 0.65 0.00 3.87 0.00 0.19 0.35 119.26 124.11 2npu h ALA 2073Ca -0.00 0.34 0.00 0.00 0.00 0.00 0.00 54.91 55.25 2npu h ALA 2073Cb 0.74 0.65 0.00 0.00 0.00 0.00 0.00 17.79 19.18 2npu h ALA 2073CO 0.00 -0.41 -1.26 0.66 0.00 0.00 0.00 179.25 178.24 2npu n TYR 2074N -5.55 0.29 -0.53 0.00 4.01 -1.13 -4.28 117.16 109.98 2npu n TYR 2074Ca 0.14 0.09 0.43 0.00 -0.16 0.00 0.00 57.90 58.40 2npu n TYR 2074Cb 0.47 -0.50 0.72 0.00 -0.31 0.00 0.00 39.34 39.72 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 4.36 0.83 1.10 2.72 0.00 0.64 1.58 103.07 114.30 2npu h GLY 2075Ca 0.00 -0.07 -0.29 0.00 0.00 0.00 0.00 47.33 46.98 2npu h GLY 2075CO 0.00 -0.27 -1.26 0.07 0.00 0.00 0.00 176.54 175.08 2npu h ARG 2076N 0.03 0.49 0.70 4.80 -0.00 -1.73 -2.54 114.38 116.14 2npu h ARG 2076Ca 0.86 -0.80 -0.03 0.00 -0.00 0.00 0.00 59.98 60.01 2npu h ARG 2076Cb 3.03 0.29 0.01 0.00 -0.00 0.00 0.00 29.97 33.30 2npu h ARG 2076CO -0.28 1.38 -0.34 -0.44 -0.00 0.00 0.00 179.97 180.29 2npu h ASP 2077N 0.03 -0.80 -0.74 0.08 5.19 0.18 -1.76 116.42 118.60 2npu h ASP 2077Ca -0.22 0.00 0.13 0.00 -0.62 0.00 0.00 57.03 56.33 2npu h ASP 2077Cb 1.98 0.21 -0.09 0.00 0.18 0.00 0.00 39.33 41.61 2npu h ASP 2077CO 0.24 -0.50 0.31 -0.07 -3.12 0.00 0.00 179.24 176.10 2npu h LEU 2078N -1.06 0.32 -0.44 1.55 4.07 -0.37 0.60 115.31 119.98 2npu h LEU 2078Ca -0.10 0.10 0.09 0.00 0.08 0.00 0.00 57.88 58.05 2npu h LEU 2078Cb 0.75 0.06 -0.08 0.00 1.08 0.00 0.00 40.66 42.47 2npu h LEU 2078CO 0.16 0.14 -0.09 0.24 -1.08 0.00 0.00 178.44 177.81 2npu h MET 2079N 0.48 0.02 -0.06 1.13 2.86 -1.23 1.12 114.93 119.24 2npu h MET 2079Ca 0.40 -0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 58.00 2npu h MET 2079Cb 0.56 -0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.22 2npu h MET 2079CO -0.37 0.01 -0.09 1.49 1.06 0.00 0.00 176.91 179.01 2npu h GLU 2080N 0.02 0.17 -0.66 1.72 4.81 -0.22 -1.88 114.58 118.53 2npu h GLU 2080Ca 0.22 -0.10 0.10 0.00 -0.13 0.00 0.00 59.36 59.45 2npu h GLU 2080Cb 0.33 0.01 -0.08 0.00 0.63 0.00 0.00 28.75 29.64 2npu h GLU 2080CO -0.44 0.66 0.27 0.00 -0.73 0.00 0.00 179.01 178.76 2npu h ALA 2081N 0.50 0.88 -0.56 2.92 0.00 0.68 0.13 119.26 123.81 2npu h ALA 2081Ca 0.00 0.08 -0.04 0.00 0.00 0.00 0.00 54.91 54.96 2npu h ALA 2081Cb 0.65 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.45 2npu h ALA 2081CO 0.02 -0.16 0.18 0.37 0.00 0.00 0.00 179.25 179.66 2npu h GLN 2082N 0.45 0.84 -0.44 0.00 5.75 0.13 -0.46 115.11 121.39 2npu h GLN 2082Ca 0.34 -0.15 -0.04 0.00 -0.15 0.00 0.00 58.65 58.65 2npu h GLN 2082Cb 0.42 -0.14 -0.02 0.00 1.07 0.00 0.00 27.48 28.81 2npu h GLN 2082CO -0.32 0.72 0.12 1.49 -2.65 0.00 0.00 178.83 178.19 2npu h GLU 2083N 0.82 0.64 0.00 1.69 4.81 0.04 0.17 114.58 122.75 2npu h GLU 2083Ca 0.19 -0.11 -0.10 0.00 -0.13 0.00 0.00 59.36 59.21 2npu h GLU 2083Cb 0.23 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 2npu h GLU 2083CO -0.01 0.58 -0.46 -1.49 -0.73 0.00 0.00 179.01 176.89 2npu h TRP 2084N 0.63 0.00 0.39 0.92 4.06 -0.31 0.14 115.95 121.79 2npu h TRP 2084Ca 0.15 0.00 -0.02 0.00 2.06 0.00 0.00 58.89 61.08 2npu h TRP 2084Cb 0.22 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.38 2npu h TRP 2084CO 0.01 0.46 -0.19 0.00 -3.56 0.00 0.00 178.44 175.17 2npu h ARG 2086N -1.07 0.00 -0.31 0.00 0.11 -0.80 0.20 114.38 112.51 2npu h ARG 2086Ca -0.05 0.00 -0.16 0.00 0.10 0.00 0.00 59.98 59.87 2npu h ARG 2086Cb 0.49 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.56 2npu h ARG 2086CO 0.09 0.25 -0.43 -0.22 0.10 0.00 0.00 179.97 179.75 2npu h LYS 2087N 0.00 0.77 0.07 0.08 3.11 -0.71 -1.42 116.57 118.47 2npu h LYS 2087Ca -0.00 -0.42 -0.27 0.00 -2.81 0.00 0.00 60.65 57.15 2npu h LYS 2087Cb 0.50 0.02 0.02 0.00 -1.00 0.00 0.00 32.23 31.77 2npu h LYS 2087CO 0.03 1.05 -1.08 -0.92 -2.81 0.00 0.00 179.45 175.72 2npu h TYR 2088N 0.62 0.96 -0.58 1.91 3.20 -0.31 -2.97 116.97 119.80 2npu h TYR 2088Ca 0.04 -0.57 0.00 0.00 3.14 0.00 0.00 58.73 61.34 2npu h TYR 2088Cb 1.00 -0.09 -0.03 0.00 1.54 0.00 0.00 36.73 39.15 2npu h TYR 2088CO 0.05 1.41 0.37 0.52 -1.64 0.00 0.00 178.16 178.87 2npu h MET 2089N 0.23 0.77 0.61 1.82 2.86 -0.62 -1.54 114.93 119.07 2npu h MET 2089Ca -0.16 -0.06 -0.03 0.00 -2.06 0.00 0.00 59.70 57.40 2npu h MET 2089Cb 1.76 -0.17 -0.00 0.00 0.06 0.00 0.00 31.60 33.25 2npu h MET 2089CO 0.21 0.53 -0.35 -0.22 1.06 0.00 0.00 176.91 178.15 2npu h LYS 2090N 0.78 -0.86 0.00 1.72 3.11 -1.33 -3.44 116.57 116.55 2npu h LYS 2090Ca 0.21 0.06 0.00 0.00 -2.81 0.00 0.00 60.65 58.11 2npu h LYS 2090Cb -0.06 0.20 0.00 0.00 -1.00 0.00 0.00 32.23 31.37 2npu h LYS 2090CO -0.04 -0.58 0.00 0.45 -2.81 0.00 0.00 179.45 176.47 2npu n SER 2091N -5.49 0.00 0.00 4.20 2.88 -1.12 -5.11 113.62 108.97 2npu n SER 2091Ca -0.13 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.41 2npu n SER 2091Cb 0.38 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.84 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 5.51 3.25 0.46 0.00 -0.60 -4.84 105.19 108.97 2npu n GLY 2092Ca 0.00 -1.18 -0.10 0.00 0.00 0.00 0.00 46.02 44.75 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 1.00 -0.02 0.40 1.61 -0.87 -1.26 -5.01 114.94 110.79 2npu s ASN 2093Ca 0.00 -0.50 0.21 0.00 -1.57 0.00 0.00 52.86 51.01 2npu s ASN 2093Cb 0.00 0.39 1.20 0.00 -0.02 0.00 0.00 41.25 42.82 2npu s ASN 2093CO 0.00 -0.76 1.70 1.62 -2.57 0.00 0.00 177.10 177.09 2npu h VAL 2094N 2.65 0.35 -0.55 1.60 3.04 -1.98 0.64 116.25 121.99 2npu h VAL 2094Ca -0.34 -0.10 0.11 0.00 -1.01 0.00 0.00 66.70 65.37 2npu h VAL 2094Cb 1.22 0.04 -0.10 0.00 -2.01 0.00 0.00 31.29 30.44 2npu h VAL 2094CO 0.52 0.05 -0.10 0.50 -1.01 0.00 0.00 177.57 177.53 2npu h LYS 2095N 0.28 0.03 -0.68 4.17 3.64 -1.98 1.60 116.57 123.63 2npu h LYS 2095Ca 0.70 -0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 60.00 2npu h LYS 2095Cb 1.89 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 33.68 2npu h LYS 2095CO -0.40 0.02 0.14 -0.44 -2.27 0.00 0.00 179.45 176.50 2npu h ASP 2096N 0.03 1.05 -0.27 4.20 3.32 -0.10 -0.94 116.42 123.70 2npu h ASP 2096Ca 0.27 -0.23 -0.01 0.00 0.02 0.00 0.00 57.03 57.07 2npu h ASP 2096Cb 0.42 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 2npu h ASP 2096CO -0.54 1.02 0.12 0.25 -1.72 0.00 0.00 179.24 178.37 2npu h LEU 2097N 1.04 0.36 -1.04 1.55 5.85 0.16 -1.44 115.31 121.78 2npu h LEU 2097Ca 0.21 -0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.82 2npu h LEU 2097Cb 0.40 -0.09 -0.05 0.00 0.37 0.00 0.00 40.66 41.28 2npu h LEU 2097CO 0.01 0.40 0.65 0.74 -0.34 0.00 0.00 178.44 179.89 2npu h THR 2098N 0.30 1.19 0.02 1.05 2.02 0.24 -1.48 112.91 116.25 2npu h THR 2098Ca 0.09 -0.43 -0.00 0.00 0.77 0.00 0.00 66.41 66.84 2npu h THR 2098Cb 0.14 -0.18 0.00 0.00 -1.74 0.00 0.00 68.15 66.37 2npu h THR 2098CO -0.01 0.23 -0.01 -0.61 0.37 0.00 0.00 175.52 175.49 2npu h GLN 2099N 1.26 -0.02 -0.34 6.66 4.15 -0.73 0.35 115.11 126.45 2npu h GLN 2099Ca 0.38 0.00 0.06 0.00 0.77 0.00 0.00 58.65 59.87 2npu h GLN 2099Cb -0.04 0.00 -0.06 0.00 0.21 0.00 0.00 27.48 27.60 2npu h GLN 2099CO -0.11 0.01 -0.04 0.00 -1.93 0.00 0.00 178.83 176.76 2npu h ALA 2100N 0.94 0.27 -0.68 3.38 0.00 -0.76 0.22 119.26 122.62 2npu h ALA 2100Ca -0.00 0.11 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 2npu h ALA 2100Cb 0.04 0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 2npu h ALA 2100CO 0.00 -0.43 0.41 -1.49 0.00 0.00 0.00 179.25 177.74 2npu h TRP 2101N 0.05 0.89 0.00 0.00 -0.00 -0.98 -1.32 115.95 114.60 2npu h TRP 2101Ca 0.16 0.00 0.02 0.00 -0.00 0.00 0.00 58.89 59.07 2npu h TRP 2101Cb 0.24 -0.29 -0.02 0.00 -0.00 0.00 0.00 29.16 29.08 2npu h TRP 2101CO -0.27 0.60 -0.09 0.22 -0.00 0.00 0.00 178.44 178.89 2npu h ASP 2102N 0.94 -0.26 0.04 -3.49 1.82 0.26 0.55 116.42 116.28 2npu h ASP 2102Ca 0.25 0.04 0.03 0.00 -0.39 0.00 0.00 57.03 56.95 2npu h ASP 2102Cb -0.04 0.11 -0.04 0.00 0.68 0.00 0.00 39.33 40.05 2npu h ASP 2102CO -0.05 -0.13 -0.24 -0.07 -1.61 0.00 0.00 179.24 177.14 2npu h LEU 2103N -0.16 -0.71 0.09 2.28 4.07 -0.01 -0.57 115.31 120.30 2npu h LEU 2103Ca 0.03 0.09 0.02 0.00 0.08 0.00 0.00 57.88 58.11 2npu h LEU 2103Cb 0.20 0.28 -0.04 0.00 1.08 0.00 0.00 40.66 42.19 2npu h LEU 2103CO -0.09 -0.32 -0.27 1.88 -1.08 0.00 0.00 178.44 178.56 2npu h TYR 2104N -0.40 -0.72 -1.02 1.13 0.05 -0.91 -1.36 116.97 113.74 2npu h TYR 2104Ca 0.05 0.02 0.25 0.00 0.05 0.00 0.00 58.73 59.10 2npu h TYR 2104Cb 0.46 0.31 -0.11 0.00 1.01 0.00 0.00 36.73 38.40 2npu h TYR 2104CO -0.26 -0.37 0.63 -0.92 -1.05 0.00 0.00 178.16 176.19 2npu h TYR 2105N -0.46 0.87 0.43 4.88 5.03 0.43 1.53 116.97 129.68 2npu h TYR 2105Ca 0.04 0.03 -0.02 0.00 2.58 0.00 0.00 58.73 61.36 2npu h TYR 2105Cb 0.50 -0.25 0.00 0.00 1.55 0.00 0.00 36.73 38.54 2npu h TYR 2105CO -0.26 0.07 -0.21 0.45 -1.32 0.00 0.00 178.16 176.89 2npu h HIS 2106N 0.51 -0.54 -0.00 -3.82 3.86 -0.02 1.71 115.15 116.86 2npu h HIS 2106Ca 0.62 -0.01 -0.00 0.00 -1.16 0.00 0.00 60.37 59.82 2npu h HIS 2106Cb 1.34 0.18 -0.00 0.00 1.06 0.00 0.00 27.41 29.99 2npu h HIS 2106CO -0.00 -0.30 0.00 -0.39 0.86 0.00 0.00 177.93 178.09 2npu h VAL 2107N -0.63 1.24 0.00 2.45 -1.51 -0.30 -0.93 116.25 116.56 2npu h VAL 2107Ca -0.06 -0.69 -0.01 0.00 -1.23 0.00 0.00 66.70 64.71 2npu h VAL 2107Cb 0.47 1.70 -0.00 0.00 -2.13 0.00 0.00 31.29 31.33 2npu h VAL 2107CO 0.10 0.18 -0.06 -0.26 -1.23 0.00 0.00 177.57 176.30 2npu h PHE 2108N -0.28 0.00 -0.02 5.19 -1.00 0.21 -0.85 116.94 120.19 2npu h PHE 2108Ca 0.00 0.00 -0.18 0.00 2.81 0.00 0.00 57.97 60.60 2npu h PHE 2108Cb 0.30 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.84 2npu h PHE 2108CO 0.03 0.06 -0.80 -0.09 -1.61 0.00 0.00 178.31 175.89 2npu h ARG 2109N 0.00 0.20 0.07 1.51 2.43 0.29 -3.23 114.38 115.65 2npu h ARG 2109Ca -0.00 -0.19 -0.00 0.00 -0.81 0.00 0.00 59.98 58.98 2npu h ARG 2109Cb 0.11 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.71 2npu h ARG 2109CO 0.01 0.89 -0.03 -0.09 -1.51 0.00 0.00 179.97 179.24 2npu h ARG 2110N 0.12 -0.09 -1.41 0.20 9.65 0.16 -0.41 114.38 122.59 2npu h ARG 2110Ca -0.03 0.01 0.41 0.00 -1.10 0.00 0.00 59.98 59.27 2npu h ARG 2110Cb 1.39 0.02 -0.08 0.00 -1.39 0.00 0.00 29.97 29.92 2npu h ARG 2110CO 0.12 0.38 0.99 -0.84 2.80 0.00 0.00 179.97 183.42 2npu h ILE 2111N -0.61 0.26 0.00 1.20 3.07 -1.34 0.49 117.51 120.58 2npu h ILE 2111Ca -0.01 -0.02 -0.02 0.00 1.55 0.00 0.00 64.86 66.36 2npu h ILE 2111Cb 0.51 0.19 -0.00 0.00 -0.27 0.00 0.00 36.82 37.25 2npu h ILE 2111CO 0.02 0.01 -0.18 0.28 -1.05 0.00 0.00 178.15 177.23 2npu h SER 2112N 0.06 0.00 -0.99 2.16 0.02 -1.53 -3.46 113.55 109.81 2npu h SER 2112Ca 0.72 -0.26 -0.73 0.00 -0.84 0.00 0.00 61.79 60.68 2npu h SER 2112Cb 2.65 0.00 0.08 0.00 0.14 0.00 0.00 62.40 65.26 2npu h SER 2112CO -0.12 0.73 -0.19 0.29 -1.14 0.00 0.00 176.83 176.39 2npu n LYS 2113N -4.69 0.00 -0.14 3.45 4.76 0.16 -5.13 118.16 116.57 2npu n LYS 2113Ca -0.06 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.38 2npu n LYS 2113Cb 0.20 -1.27 0.00 0.00 -1.84 0.00 0.00 35.03 32.12 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97