#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 0.68 -3.51 2.12 -0.58 -1.26 -5.07 120.64 113.02 2npu n GLU 2015Ca 0.00 0.25 0.00 0.00 -0.42 0.00 0.00 57.16 56.99 2npu n GLU 2015Cb 0.00 -1.72 0.00 0.00 -0.57 0.00 0.00 31.44 29.15 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 2npu n LEU 2016N -3.17 0.00 -0.21 -4.62 4.77 -1.26 -4.99 117.00 107.52 2npu n LEU 2016Ca -0.25 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 55.69 2npu n LEU 2016Cb 1.06 0.00 0.03 0.00 -2.33 0.00 0.00 43.42 42.18 2npu n LEU 2016CO 0.43 0.00 0.67 0.40 -1.33 0.00 0.00 177.39 177.56 2npu h ILE 2017N 0.00 0.23 -2.48 -0.08 5.03 -1.97 -3.45 117.51 114.78 2npu h ILE 2017Ca 0.00 0.00 0.04 0.00 -0.12 0.00 0.00 64.86 64.78 2npu h ILE 2017Cb 0.00 0.23 -0.00 0.00 -3.03 0.00 0.00 36.82 34.01 2npu h ILE 2017CO 0.00 0.00 0.28 -2.11 -0.68 0.00 0.00 178.15 175.64 2npu n ARG 2018N -5.44 0.62 -4.38 2.37 -4.01 -1.26 -4.72 116.66 99.84 2npu n ARG 2018Ca 0.06 -1.28 -0.34 0.00 -1.04 0.00 0.00 57.85 55.24 2npu n ARG 2018Cb 0.35 1.65 -0.14 0.00 -3.04 0.00 0.00 32.46 31.29 2npu n ARG 2018CO 0.00 0.00 0.00 0.54 -3.04 0.00 0.00 177.63 175.13 2npu s VAL 2019N -2.31 3.41 -0.08 8.89 0.11 -1.26 -4.98 120.40 124.17 2npu s VAL 2019Ca 0.13 -0.51 0.24 0.00 -2.93 0.00 0.00 61.98 58.90 2npu s VAL 2019Cb -0.03 -2.49 0.26 0.00 -1.53 0.00 0.00 36.38 32.59 2npu s VAL 2019CO 0.06 0.48 1.73 1.55 -3.33 0.00 0.00 175.10 175.59 2npu h PRO 2020N 7.17 0.00 -3.16 1.54 0.13 -2.01 -3.36 132.00 132.31 2npu h PRO 2020Ca -0.32 0.00 -0.69 0.00 -0.87 0.00 0.00 66.00 64.11 2npu h PRO 2020Cb 1.19 0.00 -0.36 0.00 0.13 0.00 0.00 31.00 31.96 2npu h PRO 2020CO 0.59 0.18 -0.12 0.44 -0.23 0.00 0.00 178.00 178.86 2npu n ILE 2021N -3.22 2.99 -3.30 -3.56 -0.00 -1.26 -4.56 119.36 106.46 2npu n ILE 2021Ca 0.02 -5.16 0.00 0.00 -0.00 0.00 0.00 62.75 57.61 2npu n ILE 2021Cb 0.49 -2.32 0.00 0.00 -0.00 0.00 0.00 39.64 37.81 2npu n ILE 2021CO 0.00 0.00 0.00 -0.11 -0.00 0.00 0.00 176.55 176.44 2npu n LEU 2022N 2.07 0.00 0.00 7.28 7.94 -1.26 -5.00 117.00 128.04 2npu n LEU 2022Ca 0.23 0.00 -0.11 0.00 -1.11 0.00 0.00 56.01 55.01 2npu n LEU 2022Cb 0.37 0.00 -0.06 0.00 0.53 0.00 0.00 43.42 44.26 2npu n LEU 2022CO 0.38 0.00 0.87 -0.50 -1.11 0.00 0.00 177.39 177.03 2npu h TRP 2023N 0.85 0.09 -0.61 1.96 4.06 -1.94 -0.51 115.95 119.86 2npu h TRP 2023Ca 0.00 -0.00 0.18 0.00 2.06 0.00 0.00 58.89 61.13 2npu h TRP 2023Cb 0.00 -0.03 -0.02 0.00 -1.00 0.00 0.00 29.16 28.10 2npu h TRP 2023CO 0.00 0.12 0.82 0.45 -3.56 0.00 0.00 178.44 176.27 2npu h HIS 2024N 0.04 0.00 -0.42 0.49 3.86 -1.96 1.63 115.15 118.79 2npu h HIS 2024Ca 0.03 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.10 2npu h HIS 2024Cb 0.05 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.51 2npu h HIS 2024CO -0.05 0.00 -0.29 1.49 0.86 0.00 0.00 177.93 179.94 2npu h GLU 2025N 0.00 0.91 -0.02 2.45 4.57 -1.27 -1.25 114.58 119.97 2npu h GLU 2025Ca 0.29 -0.42 -0.15 0.00 -1.18 0.00 0.00 59.36 57.89 2npu h GLU 2025Cb 1.92 -0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 30.48 2npu h GLU 2025CO -0.00 1.08 -0.70 0.00 -1.18 0.00 0.00 179.01 178.21 2npu h MET 2026N 0.77 0.10 -0.08 1.92 -0.00 0.23 0.12 114.93 118.01 2npu h MET 2026Ca 0.09 -0.09 -0.02 0.00 -0.00 0.00 0.00 59.70 59.68 2npu h MET 2026Cb 0.86 0.02 -0.00 0.00 -0.00 0.00 0.00 31.60 32.47 2npu h MET 2026CO 0.08 0.76 -0.02 -1.49 -0.00 0.00 0.00 176.91 176.23 2npu h TRP 2027N 0.07 0.17 -0.36 -0.10 4.06 -1.19 1.09 115.95 119.69 2npu h TRP 2027Ca -0.01 -0.04 -0.06 0.00 2.06 0.00 0.00 58.89 60.83 2npu h TRP 2027Cb 1.24 -0.04 -0.01 0.00 -1.00 0.00 0.00 29.16 29.34 2npu h TRP 2027CO 0.01 0.49 -0.03 1.25 -3.56 0.00 0.00 178.44 176.60 2npu h HIS 2028N -0.19 0.72 -0.22 0.49 -0.00 -1.21 -1.77 115.15 112.98 2npu h HIS 2028Ca 0.02 -0.14 -0.02 0.00 -0.00 0.00 0.00 60.37 60.23 2npu h HIS 2028Cb 0.44 -0.18 -0.01 0.00 -0.00 0.00 0.00 27.41 27.65 2npu h HIS 2028CO 0.06 0.78 0.05 1.49 -0.00 0.00 0.00 177.93 180.30 2npu h GLU 2029N 0.47 0.36 0.22 5.26 4.81 -0.69 0.14 114.58 125.14 2npu h GLU 2029Ca 0.10 -0.09 0.01 0.00 -0.13 0.00 0.00 59.36 59.25 2npu h GLU 2029Cb 0.50 -0.04 -0.04 0.00 0.63 0.00 0.00 28.75 29.80 2npu h GLU 2029CO 0.02 0.49 -0.46 0.78 -0.73 0.00 0.00 179.01 179.11 2npu h GLY 2030N 0.17 -1.01 1.78 1.92 0.00 0.13 -0.82 103.07 105.25 2npu h GLY 2030Ca 0.07 0.55 -0.02 0.00 0.00 0.00 0.00 47.33 47.93 2npu h GLY 2030CO 0.00 -0.29 0.05 1.41 0.00 0.00 0.00 176.54 177.71 2npu h LEU 2031N -0.76 0.26 -0.18 3.11 3.38 -1.32 0.38 115.31 120.17 2npu h LEU 2031Ca -0.01 -0.02 0.05 0.00 0.09 0.00 0.00 57.88 57.99 2npu h LEU 2031Cb 0.74 -0.07 -0.06 0.00 0.09 0.00 0.00 40.66 41.37 2npu h LEU 2031CO -0.20 0.27 -0.23 -0.33 0.09 0.00 0.00 178.44 178.03 2npu h GLU 2032N 0.29 -0.26 0.00 1.13 5.08 0.65 2.27 114.58 123.74 2npu h GLU 2032Ca 0.07 0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.45 2npu h GLU 2032Cb 0.11 0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.42 2npu h GLU 2032CO -0.00 -0.17 -0.00 1.49 -1.00 0.00 0.00 179.01 179.32 2npu h GLU 2033N -0.27 -0.00 -0.38 2.33 4.81 -0.85 0.21 114.58 120.42 2npu h GLU 2033Ca 0.12 0.00 0.07 0.00 -0.13 0.00 0.00 59.36 59.42 2npu h GLU 2033Cb 0.45 0.00 -0.07 0.00 0.63 0.00 0.00 28.75 29.76 2npu h GLU 2033CO -0.34 0.93 -0.04 0.00 -0.73 0.00 0.00 179.01 178.83 2npu h ALA 2034N 0.00 0.31 -0.24 2.92 0.00 -0.16 0.17 119.26 122.26 2npu h ALA 2034Ca -0.00 0.13 -0.15 0.00 0.00 0.00 0.00 54.91 54.89 2npu h ALA 2034Cb 0.93 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 2npu h ALA 2034CO 0.00 -0.42 -0.47 0.66 0.00 0.00 0.00 179.25 179.01 2npu h SER 2035N 0.05 0.68 -0.08 0.00 4.64 0.37 0.13 113.55 119.35 2npu h SER 2035Ca 0.19 -0.34 0.04 0.00 -0.47 0.00 0.00 61.79 61.21 2npu h SER 2035Cb 0.28 -0.19 -0.04 0.00 -0.31 0.00 0.00 62.40 62.13 2npu h SER 2035CO -0.35 1.05 -0.19 -0.09 -0.87 0.00 0.00 176.83 176.38 2npu h ARG 2036N 0.50 -0.26 -0.22 4.77 2.43 0.45 1.75 114.38 123.81 2npu h ARG 2036Ca 0.03 0.02 -0.18 0.00 -0.81 0.00 0.00 59.98 59.04 2npu h ARG 2036Cb 1.01 0.06 0.00 0.00 -0.42 0.00 0.00 29.97 30.62 2npu h ARG 2036CO 0.09 -0.17 -0.55 1.37 -1.51 0.00 0.00 179.97 179.20 2npu h LEU 2037N -0.27 0.87 0.58 3.80 8.10 -0.71 0.40 115.31 128.08 2npu h LEU 2037Ca 0.08 -0.57 -0.03 0.00 0.11 0.00 0.00 57.88 57.48 2npu h LEU 2037Cb 0.38 -0.25 0.00 0.00 -0.44 0.00 0.00 40.66 40.35 2npu h LEU 2037CO -0.23 1.28 -0.31 0.22 -4.11 0.00 0.00 178.44 175.29 2npu h TYR 2038N 0.50 -0.81 -0.16 0.17 3.20 -0.25 1.63 116.97 121.25 2npu h TYR 2038Ca -0.01 -0.01 -0.05 0.00 3.14 0.00 0.00 58.73 61.80 2npu h TYR 2038Cb 1.17 0.28 -0.00 0.00 1.54 0.00 0.00 36.73 39.71 2npu h TYR 2038CO 0.08 -0.49 -0.10 0.74 -1.64 0.00 0.00 178.16 176.76 2npu h PHE 2039N -0.82 0.41 0.29 -3.82 -1.00 0.26 -3.35 116.94 108.92 2npu h PHE 2039Ca -0.07 -0.11 -0.01 0.00 2.81 0.00 0.00 57.97 60.58 2npu h PHE 2039Cb 0.65 -0.09 0.00 0.00 3.61 0.00 0.00 35.95 40.12 2npu h PHE 2039CO -0.06 0.69 -0.14 0.78 -1.61 0.00 0.00 178.31 177.97 2npu h GLY 2040N 0.02 -0.41 0.00 -1.45 0.00 -0.18 -3.50 103.07 97.55 2npu h GLY 2040Ca 0.03 0.15 0.00 0.00 0.00 0.00 0.00 47.33 47.52 2npu h GLY 2040CO 0.03 -0.15 0.00 -2.21 0.00 0.00 0.00 176.54 174.21 2npu n GLU 2041N -3.48 0.00 0.00 4.80 2.13 0.56 -5.02 120.64 119.63 2npu n GLU 2041Ca -0.05 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.77 2npu n GLU 2041Cb 0.16 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.87 2npu n GLU 2041CO 0.00 0.00 0.00 -2.13 -0.41 0.00 0.00 177.13 174.59 2npu n ARG 2042N -0.59 0.00 0.00 5.31 0.00 -1.12 -4.78 116.66 115.49 2npu n ARG 2042Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 2npu n ARG 2042Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 2npu n ARG 2042CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 2npu n ASN 2043N 0.00 0.00 0.02 6.15 3.02 -1.26 -4.94 115.26 118.25 2npu n ASN 2043Ca 0.00 0.00 0.13 0.00 -0.03 0.00 0.00 54.58 54.68 2npu n ASN 2043Cb 0.00 0.00 0.44 0.00 -0.61 0.00 0.00 39.78 39.61 2npu n ASN 2043CO 0.00 0.00 0.00 1.33 -2.62 0.00 0.00 177.26 175.97 2npu n VAL 2044N -1.37 0.13 -0.03 2.41 0.24 -1.26 -3.38 118.33 115.06 2npu n VAL 2044Ca 0.00 -0.07 -0.09 0.00 -2.04 0.00 0.00 64.34 62.14 2npu n VAL 2044Cb 0.00 -0.27 0.07 0.00 -1.47 0.00 0.00 33.84 32.17 2npu n VAL 2044CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 2npu h LYS 2045N 0.00 0.64 0.61 7.34 5.09 -1.97 -0.69 116.57 127.59 2npu h LYS 2045Ca 0.00 -0.34 -0.03 0.00 0.09 0.00 0.00 60.65 60.37 2npu h LYS 2045Cb 0.56 0.01 0.00 0.00 0.10 0.00 0.00 32.23 32.91 2npu h LYS 2045CO 0.00 0.94 -0.30 0.78 -2.09 0.00 0.00 179.45 178.78 2npu h GLY 2046N 1.00 -0.87 1.16 0.07 0.00 -1.92 1.39 103.07 103.90 2npu h GLY 2046Ca 0.04 0.33 -0.04 0.00 0.00 0.00 0.00 47.33 47.66 2npu h GLY 2046CO 0.09 -0.32 0.28 0.00 0.00 0.00 0.00 176.54 176.59 2npu h MET 2047N -0.83 1.06 -0.35 4.80 -0.00 -1.70 0.94 114.93 118.85 2npu h MET 2047Ca -0.08 -0.19 -0.15 0.00 -0.00 0.00 0.00 59.70 59.28 2npu h MET 2047Cb 0.64 -0.18 -0.00 0.00 -0.00 0.00 0.00 31.60 32.06 2npu h MET 2047CO 0.13 0.87 -0.37 0.74 -0.00 0.00 0.00 176.91 178.27 2npu h PHE 2048N 1.04 1.05 0.00 -0.10 0.04 -0.92 -1.92 116.94 116.14 2npu h PHE 2048Ca 0.24 -0.32 0.00 0.00 2.80 0.00 0.00 57.97 60.69 2npu h PHE 2048Cb 0.21 -0.22 0.00 0.00 2.20 0.00 0.00 35.95 38.14 2npu h PHE 2048CO 0.02 1.13 0.00 -0.85 -0.60 0.00 0.00 178.31 178.01 2npu n GLU 2049N -4.11 0.16 -0.00 1.51 0.28 0.48 -0.12 120.64 118.83 2npu n GLU 2049Ca -0.03 0.26 -0.20 0.00 -0.16 0.00 0.00 57.16 57.03 2npu n GLU 2049Cb 0.53 -1.73 -0.14 0.00 1.43 0.00 0.00 31.44 31.53 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 1.30 0.04 3.84 2.07 -0.46 -3.33 116.25 119.71 2npu h VAL 2050Ca 0.00 -2.41 -0.16 0.00 0.82 0.00 0.00 66.70 64.95 2npu h VAL 2050Cb 0.49 2.93 0.01 0.00 -1.52 0.00 0.00 31.29 33.21 2npu h VAL 2050CO 0.00 0.65 -0.64 -0.07 0.02 0.00 0.00 177.57 177.54 2npu h LEU 2051N -0.51 0.49 -0.77 2.57 4.07 -1.27 -2.37 115.31 117.51 2npu h LEU 2051Ca -0.21 -0.82 0.11 0.00 0.08 0.00 0.00 57.88 57.04 2npu h LEU 2051Cb 1.55 -0.15 -0.12 0.00 1.08 0.00 0.00 40.66 43.02 2npu h LEU 2051CO 0.05 1.25 -0.34 -0.62 -1.08 0.00 0.00 178.44 177.71 2npu n GLU 2052N -4.21 -0.22 -0.04 1.13 1.02 0.83 0.25 120.64 119.40 2npu n GLU 2052Ca -0.11 1.17 -0.14 0.00 -0.02 0.00 0.00 57.16 58.06 2npu n GLU 2052Cb 0.70 -1.74 -0.11 0.00 -0.02 0.00 0.00 31.44 30.27 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 2npu h PRO 2053N 0.00 0.03 -0.26 3.49 0.13 -1.67 -1.00 132.00 132.73 2npu h PRO 2053Ca 0.23 -0.03 0.06 0.00 -0.87 0.00 0.00 66.00 65.39 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 -0.75 0.78 -0.41 -0.07 -0.23 0.00 0.00 178.00 177.31 2npu h LEU 2054N -0.70 -1.32 0.19 1.56 3.38 -0.33 1.69 115.31 119.78 2npu h LEU 2054Ca -0.00 0.19 -0.01 0.00 0.09 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.79 0.56 0.00 0.00 0.09 0.00 0.00 40.66 42.10 2npu h LEU 2054CO 0.01 -0.39 -0.09 0.45 0.09 0.00 0.00 178.44 178.51 2npu h HIS 2055N -0.40 -0.23 -0.53 1.13 3.86 0.31 -2.26 115.15 117.03 2npu h HIS 2055Ca 0.11 -0.01 0.11 0.00 -1.16 0.00 0.00 60.37 59.42 2npu h HIS 2055Cb 0.60 0.08 -0.09 0.00 1.06 0.00 0.00 27.41 29.06 2npu h HIS 2055CO -0.54 -0.14 -0.01 0.00 0.86 0.00 0.00 177.93 178.10 2npu h ALA 2056N 0.55 0.50 -1.00 2.45 0.00 -0.23 0.19 119.26 121.73 2npu h ALA 2056Ca -0.03 0.16 0.19 0.00 0.00 0.00 0.00 54.91 55.24 2npu h ALA 2056Cb 0.20 0.28 -0.10 0.00 0.00 0.00 0.00 17.79 18.17 2npu h ALA 2056CO 0.04 -0.39 0.61 1.98 0.00 0.00 0.00 179.25 181.50 2npu h MET 2057N 0.11 0.71 -0.23 0.00 -1.53 0.29 0.38 114.93 114.66 2npu h MET 2057Ca 0.27 -0.04 -0.09 0.00 -3.44 0.00 0.00 59.70 56.40 2npu h MET 2057Cb 0.42 -0.16 -0.01 0.00 -0.55 0.00 0.00 31.60 31.29 2npu h MET 2057CO -0.46 0.47 -0.23 0.52 0.14 0.00 0.00 176.91 177.35 2npu h MET 2058N 0.73 0.44 0.17 0.39 2.86 -0.08 1.87 114.93 121.32 2npu h MET 2058Ca 0.57 -0.15 -0.01 0.00 -2.06 0.00 0.00 59.70 58.04 2npu h MET 2058Cb 0.93 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 32.56 2npu h MET 2058CO -0.35 0.65 -0.08 0.93 1.06 0.00 0.00 176.91 179.11 2npu h GLU 2059N 0.39 -0.23 0.00 1.72 4.39 0.50 -3.25 114.58 118.10 2npu h GLU 2059Ca 0.06 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.78 2npu h GLU 2059Cb 0.62 0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.33 2npu h GLU 2059CO 0.04 -0.15 0.00 0.07 -1.16 0.00 0.00 179.01 177.81 2npu h ARG 2060N -0.67 0.00 -2.91 2.33 0.11 -0.69 -3.31 114.38 109.24 2npu h ARG 2060Ca -0.02 0.00 -0.64 0.00 0.10 0.00 0.00 59.98 59.42 2npu h ARG 2060Cb 0.18 0.00 -0.40 0.00 1.11 0.00 0.00 29.97 30.86 2npu h ARG 2060CO 0.04 0.00 -0.43 0.41 0.10 0.00 0.00 179.97 180.09 2npu n GLY 2061N 0.04 4.28 0.00 0.08 0.00 0.64 -5.04 105.19 105.19 2npu n GLY 2061Ca 0.01 -2.64 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 1.73 0.75 0.00 1.61 -0.04 -1.22 -4.18 135.00 133.64 2npu n PRO 2062Ca 0.23 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.69 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 -0.21 0.00 -0.71 0.54 7.27 -1.26 -5.06 117.38 117.94 2npu n GLN 2063Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 2.41 0.00 0.00 30.24 32.65 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 0.07 0.00 0.00 177.06 177.38 2npu n THR 2064N -1.40 0.00 0.25 1.69 -2.24 -1.26 -5.00 114.28 106.32 2npu n THR 2064Ca 0.00 0.00 0.10 0.00 -2.27 0.00 0.00 64.05 61.88 2npu n THR 2064Cb 0.00 0.00 0.64 0.00 -2.10 0.00 0.00 70.33 68.87 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 0.71 3.22 7.12 -2.02 -0.93 115.31 123.40 2npu h LEU 2065Ca 0.00 0.00 -0.03 0.00 0.13 0.00 0.00 57.88 57.98 2npu h LEU 2065Cb 0.00 0.00 0.01 0.00 -0.53 0.00 0.00 40.66 40.14 2npu h LEU 2065CO 0.00 0.15 -0.34 0.50 -0.13 0.00 0.00 178.44 178.62 2npu h LYS 2066N 0.00 -0.92 -0.30 1.25 3.11 -2.01 -2.94 116.57 114.76 2npu h LYS 2066Ca -0.00 0.06 0.07 0.00 -2.81 0.00 0.00 60.65 57.97 2npu h LYS 2066Cb 0.33 0.21 -0.01 0.00 -1.00 0.00 0.00 32.23 31.75 2npu h LYS 2066CO 0.02 -0.61 0.21 1.05 -2.81 0.00 0.00 179.45 177.31 2npu h GLU 2067N -1.20 0.08 -0.94 1.90 -0.00 -1.90 -0.49 114.58 112.02 2npu h GLU 2067Ca -0.10 -0.00 0.13 0.00 -0.00 0.00 0.00 59.36 59.39 2npu h GLU 2067Cb 0.73 -0.02 -0.08 0.00 -0.00 0.00 0.00 28.75 29.38 2npu h GLU 2067CO 0.16 0.05 0.60 1.15 -0.00 0.00 0.00 179.01 180.97 2npu h THR 2068N 0.08 0.88 -0.02 -1.06 2.02 -1.00 0.39 112.91 114.19 2npu h THR 2068Ca 0.14 -0.29 -0.17 0.00 0.77 0.00 0.00 66.41 66.87 2npu h THR 2068Cb 0.46 -0.03 -0.02 0.00 -1.74 0.00 0.00 68.15 66.82 2npu h THR 2068CO -0.01 0.15 -0.76 0.28 0.37 0.00 0.00 175.52 175.55 2npu h SER 2069N 0.83 0.17 0.14 4.18 0.02 -0.95 -1.64 113.55 116.30 2npu h SER 2069Ca 0.47 -0.12 -0.01 0.00 -0.84 0.00 0.00 61.79 61.29 2npu h SER 2069Cb 0.61 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.10 2npu h SER 2069CO -0.23 0.86 -0.07 0.15 -1.14 0.00 0.00 176.83 176.40 2npu h PHE 2070N 0.09 -0.18 0.00 3.45 3.57 -0.52 1.39 116.94 124.74 2npu h PHE 2070Ca -0.02 -0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.43 2npu h PHE 2070Cb 1.33 0.06 -0.01 0.00 2.79 0.00 0.00 35.95 40.12 2npu h PHE 2070CO 0.02 0.23 -0.21 -0.97 -2.23 0.00 0.00 178.31 175.15 2npu h ASN 2071N -0.65 0.00 0.00 0.41 -1.24 -0.45 -2.66 115.58 111.00 2npu h ASN 2071Ca -0.02 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.99 2npu h ASN 2071Cb 0.49 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.54 2npu h ASN 2071CO 0.03 0.21 -0.00 1.56 -1.29 0.00 0.00 177.43 177.94 2npu h GLN 2072N 0.00 -0.00 -0.93 6.67 1.08 -1.20 1.57 115.11 122.29 2npu h GLN 2072Ca -0.00 0.00 0.18 0.00 -1.45 0.00 0.00 58.65 57.38 2npu h GLN 2072Cb 0.38 0.00 -0.17 0.00 -0.05 0.00 0.00 27.48 27.64 2npu h GLN 2072CO 0.03 0.87 -0.25 0.00 -0.95 0.00 0.00 178.83 178.52 2npu h ALA 2073N -0.10 0.55 0.00 3.87 0.00 0.21 0.29 119.26 124.07 2npu h ALA 2073Ca -0.00 0.35 0.00 0.00 0.00 0.00 0.00 54.91 55.26 2npu h ALA 2073Cb 0.87 0.75 0.00 0.00 0.00 0.00 0.00 17.79 19.41 2npu h ALA 2073CO 0.00 -0.42 -1.31 0.66 0.00 0.00 0.00 179.25 178.18 2npu n TYR 2074N -5.58 0.10 -0.45 0.00 4.01 -1.02 -4.31 117.16 109.91 2npu n TYR 2074Ca 0.14 0.03 0.41 0.00 -0.16 0.00 0.00 57.90 58.32 2npu n TYR 2074Cb 0.46 -0.31 0.72 0.00 -0.31 0.00 0.00 39.34 39.90 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 4.53 0.00 0.60 2.72 0.00 0.61 1.19 103.07 112.72 2npu h GLY 2075Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 47.33 47.19 2npu h GLY 2075CO 0.00 0.00 -0.62 0.07 0.00 0.00 0.00 176.54 175.99 2npu h ARG 2076N 0.00 0.27 0.52 4.80 0.11 -1.73 -2.37 114.38 115.97 2npu h ARG 2076Ca 0.70 -0.40 -0.03 0.00 0.10 0.00 0.00 59.98 60.35 2npu h ARG 2076Cb 3.03 0.14 0.01 0.00 1.11 0.00 0.00 29.97 34.25 2npu h ARG 2076CO -0.01 1.16 -0.25 -0.44 0.10 0.00 0.00 179.97 180.53 2npu h ASP 2077N -0.41 -0.59 -0.73 0.08 3.32 0.93 -1.77 116.42 117.24 2npu h ASP 2077Ca -0.10 -0.05 0.14 0.00 0.02 0.00 0.00 57.03 57.04 2npu h ASP 2077Cb 1.44 0.15 -0.10 0.00 0.22 0.00 0.00 39.33 41.04 2npu h ASP 2077CO 0.12 -0.29 0.26 -0.07 -1.72 0.00 0.00 179.24 177.54 2npu h LEU 2078N -0.90 0.21 -0.29 1.55 4.07 -0.45 1.21 115.31 120.71 2npu h LEU 2078Ca -0.07 0.12 0.06 0.00 0.08 0.00 0.00 57.88 58.07 2npu h LEU 2078Cb 0.61 0.11 -0.06 0.00 1.08 0.00 0.00 40.66 42.40 2npu h LEU 2078CO 0.12 0.07 -0.10 0.24 -1.08 0.00 0.00 178.44 177.68 2npu h MET 2079N 0.39 -0.05 -0.09 1.13 2.86 -1.25 0.88 114.93 118.81 2npu h MET 2079Ca 0.40 0.00 -0.06 0.00 -2.06 0.00 0.00 59.70 57.99 2npu h MET 2079Cb 0.63 0.01 -0.00 0.00 0.06 0.00 0.00 31.60 32.30 2npu h MET 2079CO -0.42 -0.03 -0.16 1.49 1.06 0.00 0.00 176.91 178.85 2npu h GLU 2080N -0.05 0.27 -0.72 1.72 4.81 -0.18 -2.15 114.58 118.28 2npu h GLU 2080Ca 0.15 -0.17 0.11 0.00 -0.13 0.00 0.00 59.36 59.31 2npu h GLU 2080Cb 0.27 0.02 -0.08 0.00 0.63 0.00 0.00 28.75 29.59 2npu h GLU 2080CO -0.33 0.75 0.33 0.00 -0.73 0.00 0.00 179.01 179.04 2npu h ALA 2081N 0.52 0.99 -0.69 2.92 0.00 0.18 0.98 119.26 124.17 2npu h ALA 2081Ca 0.01 0.07 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 2npu h ALA 2081Cb 0.73 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.49 2npu h ALA 2081CO 0.04 -0.10 0.26 0.37 0.00 0.00 0.00 179.25 179.82 2npu h GLN 2082N 0.54 1.02 -0.67 0.00 5.75 0.82 -0.53 115.11 122.05 2npu h GLN 2082Ca 0.37 -0.18 -0.00 0.00 -0.15 0.00 0.00 58.65 58.69 2npu h GLN 2082Cb 0.44 -0.17 -0.03 0.00 1.07 0.00 0.00 27.48 28.79 2npu h GLN 2082CO -0.31 0.84 0.40 1.49 -2.65 0.00 0.00 178.83 178.60 2npu h GLU 2083N 1.00 0.90 0.00 1.69 4.81 -0.18 0.29 114.58 123.09 2npu h GLU 2083Ca 0.23 -0.07 -0.09 0.00 -0.13 0.00 0.00 59.36 59.30 2npu h GLU 2083Cb 0.21 -0.19 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 2npu h GLU 2083CO -0.02 0.63 -0.43 -1.49 -0.73 0.00 0.00 179.01 176.98 2npu h TRP 2084N 0.92 0.00 0.41 0.92 4.06 -0.50 0.20 115.95 121.96 2npu h TRP 2084Ca 0.24 0.00 -0.02 0.00 2.06 0.00 0.00 58.89 61.17 2npu h TRP 2084Cb -0.04 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.13 2npu h TRP 2084CO 0.00 0.43 -0.20 0.00 -3.56 0.00 0.00 178.44 175.11 2npu h ARG 2086N -1.11 0.00 -0.36 0.00 0.11 -0.58 0.36 114.38 112.80 2npu h ARG 2086Ca -0.06 0.00 -0.14 0.00 0.10 0.00 0.00 59.98 59.88 2npu h ARG 2086Cb 0.47 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.54 2npu h ARG 2086CO 0.09 0.24 -0.33 -0.22 0.10 0.00 0.00 179.97 179.85 2npu h LYS 2087N 0.00 0.81 -0.03 0.08 3.11 -0.60 -0.72 116.57 119.21 2npu h LYS 2087Ca -0.00 -0.39 -0.24 0.00 -2.81 0.00 0.00 60.65 57.21 2npu h LYS 2087Cb 0.45 -0.01 0.01 0.00 -1.00 0.00 0.00 32.23 31.69 2npu h LYS 2087CO 0.03 1.02 -0.94 -0.92 -2.81 0.00 0.00 179.45 175.83 2npu h TYR 2088N 0.67 0.86 -0.25 1.91 5.03 -0.33 0.81 116.97 125.67 2npu h TYR 2088Ca 0.07 -0.44 -0.09 0.00 2.58 0.00 0.00 58.73 60.85 2npu h TYR 2088Cb 0.88 -0.11 -0.01 0.00 1.55 0.00 0.00 36.73 39.04 2npu h TYR 2088CO 0.05 1.27 -0.22 0.52 -1.32 0.00 0.00 178.16 178.46 2npu h MET 2089N 0.35 0.45 0.09 1.82 2.86 -0.86 1.67 114.93 121.30 2npu h MET 2089Ca -0.09 -0.16 -0.33 0.00 -2.06 0.00 0.00 59.70 57.06 2npu h MET 2089Cb 1.58 -0.03 -0.02 0.00 0.06 0.00 0.00 31.60 33.18 2npu h MET 2089CO 0.18 0.65 -1.84 -0.22 1.06 0.00 0.00 176.91 176.73 2npu h LYS 2090N 0.40 0.19 0.00 1.72 3.11 -1.13 -3.42 116.57 117.44 2npu h LYS 2090Ca 0.06 -0.32 0.00 0.00 -2.81 0.00 0.00 60.65 57.58 2npu h LYS 2090Cb 0.61 0.12 0.00 0.00 -1.00 0.00 0.00 32.23 31.96 2npu h LYS 2090CO 0.04 0.99 0.00 0.45 -2.81 0.00 0.00 179.45 178.12 2npu n SER 2091N -3.35 0.00 0.00 4.20 2.88 0.28 -5.07 113.62 112.56 2npu n SER 2091Ca -0.25 0.19 0.00 0.00 -1.33 0.00 0.00 58.87 57.48 2npu n SER 2091Cb 1.05 -0.40 0.00 0.00 -0.75 0.00 0.00 64.21 64.11 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 1.89 1.21 3.32 0.46 0.00 0.57 -4.98 105.19 107.65 2npu n GLY 2092Ca 0.00 -0.77 0.03 0.00 0.00 0.00 0.00 46.02 45.28 2npu n GLY 2092CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2npu s ASN 2093N 0.00 -0.71 0.28 1.61 3.84 -1.26 -5.03 114.94 113.68 2npu s ASN 2093Ca 0.00 0.73 0.01 0.00 0.21 0.00 0.00 52.86 53.81 2npu s ASN 2093Cb 0.00 1.71 0.55 0.00 -0.55 0.00 0.00 41.25 42.96 2npu s ASN 2093CO 0.00 -0.13 1.84 1.62 -2.79 0.00 0.00 177.10 177.63 2npu h VAL 2094N 5.57 0.93 -0.50 -5.21 3.04 -1.98 0.76 116.25 118.85 2npu h VAL 2094Ca -0.16 -0.34 0.09 0.00 -1.01 0.00 0.00 66.70 65.28 2npu h VAL 2094Cb 1.14 -0.17 -0.08 0.00 -2.01 0.00 0.00 31.29 30.17 2npu h VAL 2094CO 0.06 0.18 0.04 0.50 -1.01 0.00 0.00 177.57 177.35 2npu h LYS 2095N 1.00 0.16 -0.22 4.17 3.64 -1.99 1.02 116.57 124.36 2npu h LYS 2095Ca 0.50 -0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.77 2npu h LYS 2095Cb 0.48 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.25 2npu h LYS 2095CO -0.26 0.11 -0.29 -0.44 -2.27 0.00 0.00 179.45 176.29 2npu h ASP 2096N 0.17 0.44 0.00 4.20 3.32 -1.39 -0.70 116.42 122.45 2npu h ASP 2096Ca 0.25 -0.16 -0.00 0.00 0.02 0.00 0.00 57.03 57.15 2npu h ASP 2096Cb 0.37 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 39.80 2npu h ASP 2096CO -0.38 0.72 -0.00 0.25 -1.72 0.00 0.00 179.24 178.10 2npu h LEU 2097N 0.38 -0.00 -0.27 1.55 5.85 0.15 -1.43 115.31 121.53 2npu h LEU 2097Ca 0.05 -0.24 0.01 0.00 0.84 0.00 0.00 57.88 58.54 2npu h LEU 2097Cb 0.71 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.72 2npu h LEU 2097CO 0.05 0.23 0.18 0.74 -0.34 0.00 0.00 178.44 179.30 2npu h THR 2098N -0.24 1.06 -0.27 1.05 2.02 0.11 -1.57 112.91 115.07 2npu h THR 2098Ca -0.00 -0.12 0.06 0.00 0.77 0.00 0.00 66.41 67.12 2npu h THR 2098Cb 0.24 0.67 -0.07 0.00 -1.74 0.00 0.00 68.15 67.25 2npu h THR 2098CO 0.00 0.07 -0.18 1.56 0.37 0.00 0.00 175.52 177.33 2npu h GLN 2099N 0.36 -0.16 -0.29 6.66 4.20 -1.03 0.56 115.11 125.41 2npu h GLN 2099Ca 0.10 0.01 0.06 0.00 0.06 0.00 0.00 58.65 58.88 2npu h GLN 2099Cb -0.03 0.04 -0.06 0.00 0.30 0.00 0.00 27.48 27.73 2npu h GLN 2099CO -0.03 -0.10 -0.10 0.00 -0.67 0.00 0.00 178.83 177.93 2npu h ALA 2100N 1.00 0.16 -0.46 3.87 0.00 -0.96 0.32 119.26 123.19 2npu h ALA 2100Ca 0.15 0.11 0.04 0.00 0.00 0.00 0.00 54.91 55.21 2npu h ALA 2100Cb 0.39 0.26 -0.03 0.00 0.00 0.00 0.00 17.79 18.41 2npu h ALA 2100CO -0.37 -0.49 0.31 -1.49 0.00 0.00 0.00 179.25 177.21 2npu h TRP 2101N -0.04 0.47 -0.01 0.00 -0.00 -0.25 -1.05 115.95 115.07 2npu h TRP 2101Ca 0.14 0.01 0.01 0.00 -0.00 0.00 0.00 58.89 59.05 2npu h TRP 2101Cb 0.25 -0.16 -0.01 0.00 -0.00 0.00 0.00 29.16 29.25 2npu h TRP 2101CO -0.30 0.27 -0.02 0.22 -0.00 0.00 0.00 178.44 178.61 2npu h ASP 2102N 0.48 -0.07 0.04 -3.49 -0.00 0.39 0.81 116.42 114.58 2npu h ASP 2102Ca 0.19 0.01 0.02 0.00 -0.00 0.00 0.00 57.03 57.26 2npu h ASP 2102Cb 0.16 0.03 -0.03 0.00 -0.00 0.00 0.00 39.33 39.49 2npu h ASP 2102CO -0.05 -0.03 -0.19 -0.07 -0.00 0.00 0.00 179.24 178.89 2npu h LEU 2103N -0.04 -0.56 0.44 2.28 4.07 0.15 -0.33 115.31 121.33 2npu h LEU 2103Ca 0.01 0.07 -0.01 0.00 0.08 0.00 0.00 57.88 58.04 2npu h LEU 2103Cb 0.05 0.23 -0.01 0.00 1.08 0.00 0.00 40.66 42.01 2npu h LEU 2103CO -0.03 -0.27 -0.31 1.88 -1.08 0.00 0.00 178.44 178.64 2npu h TYR 2104N -0.33 -0.82 -1.08 1.13 0.05 -1.02 -1.63 116.97 113.27 2npu h TYR 2104Ca 0.05 -0.00 0.31 0.00 0.05 0.00 0.00 58.73 59.13 2npu h TYR 2104Cb 0.39 0.30 -0.05 0.00 1.01 0.00 0.00 36.73 38.38 2npu h TYR 2104CO -0.22 -0.46 0.77 -0.92 -1.05 0.00 0.00 178.16 176.28 2npu h TYR 2105N -0.73 0.06 0.26 4.88 5.03 0.86 1.23 116.97 128.57 2npu h TYR 2105Ca -0.05 0.00 -0.01 0.00 2.58 0.00 0.00 58.73 61.25 2npu h TYR 2105Cb 0.62 -0.02 0.00 0.00 1.55 0.00 0.00 36.73 38.88 2npu h TYR 2105CO -0.12 0.01 -0.13 1.25 -1.32 0.00 0.00 178.16 177.85 2npu h HIS 2106N 0.04 -0.33 -0.18 -3.82 2.76 -0.15 0.42 115.15 113.90 2npu h HIS 2106Ca 0.52 -0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.67 2npu h HIS 2106Cb 2.02 0.11 -0.01 0.00 1.55 0.00 0.00 27.41 31.08 2npu h HIS 2106CO -0.00 0.04 0.03 -0.39 -1.30 0.00 0.00 177.93 176.31 2npu h VAL 2107N -0.82 1.22 0.00 5.26 -1.51 -0.16 -0.77 116.25 119.47 2npu h VAL 2107Ca -0.04 -0.70 -0.03 0.00 -1.23 0.00 0.00 66.70 64.71 2npu h VAL 2107Cb 0.51 1.34 -0.00 0.00 -2.13 0.00 0.00 31.29 31.01 2npu h VAL 2107CO 0.06 0.21 -0.14 -0.26 -1.23 0.00 0.00 177.57 176.21 2npu h PHE 2108N 0.09 0.00 -0.01 5.19 -1.00 0.13 -1.09 116.94 120.25 2npu h PHE 2108Ca 0.05 0.00 -0.17 0.00 2.81 0.00 0.00 57.97 60.66 2npu h PHE 2108Cb 0.29 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.84 2npu h PHE 2108CO 0.02 0.14 -0.77 -0.09 -1.61 0.00 0.00 178.31 175.99 2npu h ARG 2109N 0.00 0.13 0.06 1.51 2.43 0.28 -3.22 114.38 115.58 2npu h ARG 2109Ca -0.00 -0.12 -0.00 0.00 -0.81 0.00 0.00 59.98 59.04 2npu h ARG 2109Cb 0.25 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.84 2npu h ARG 2109CO 0.02 0.84 -0.03 0.00 -1.51 0.00 0.00 179.97 179.29 2npu h ARG 2110N 0.08 -0.08 -1.40 0.20 2.47 -0.11 0.20 114.38 115.75 2npu h ARG 2110Ca -0.02 0.01 0.41 0.00 -1.26 0.00 0.00 59.98 59.11 2npu h ARG 2110Cb 1.36 0.02 -0.07 0.00 -1.65 0.00 0.00 29.97 29.62 2npu h ARG 2110CO 0.11 0.45 0.99 -0.84 0.56 0.00 0.00 179.97 181.24 2npu h ILE 2111N -0.67 0.27 0.06 2.04 3.07 -1.30 0.34 117.51 121.32 2npu h ILE 2111Ca -0.01 -0.02 -0.26 0.00 1.55 0.00 0.00 64.86 66.13 2npu h ILE 2111Cb 0.56 0.21 -0.02 0.00 -0.27 0.00 0.00 36.82 37.31 2npu h ILE 2111CO 0.01 0.01 -1.37 -1.28 -1.05 0.00 0.00 178.15 174.47 2npu h SER 2112N 0.05 0.20 -1.26 2.16 0.87 -1.53 -3.47 113.55 110.56 2npu h SER 2112Ca 0.70 -0.73 -0.69 0.00 -1.23 0.00 0.00 61.79 59.84 2npu h SER 2112Cb 2.63 -0.07 0.09 0.00 -0.44 0.00 0.00 62.40 64.62 2npu h SER 2112CO -0.10 1.57 -0.19 1.17 -0.53 0.00 0.00 176.83 178.76 2npu n LYS 2113N -4.10 0.29 0.00 2.24 4.81 0.12 -4.83 118.16 116.69 2npu n LYS 2113Ca -0.28 0.10 0.00 0.00 -0.87 0.00 0.00 58.31 57.26 2npu n LYS 2113Cb 0.81 -1.35 0.00 0.00 0.02 0.00 0.00 35.03 34.51 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 1.17 0.00 0.00 177.40 179.51