#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 0.00 0.03 4.39 -2.03 -3.44 114.58 113.53 2npu h GLU 2015Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 2npu h GLU 2015Cb 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.65 2npu h GLU 2015CO 0.00 0.00 0.00 1.28 -1.16 0.00 0.00 179.01 179.13 2npu n LEU 2016N -2.30 0.49 -1.57 1.33 7.99 -1.26 -4.62 117.00 117.07 2npu n LEU 2016Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 55.99 2npu n LEU 2016Cb 0.09 -1.32 0.00 0.00 -0.11 0.00 0.00 43.42 42.08 2npu n LEU 2016CO 0.13 -0.44 -0.45 -0.38 -1.51 0.00 0.00 177.39 174.74 2npu n ILE 2017N -2.40 -4.90 -5.20 -0.08 -0.00 -1.26 -4.96 119.36 100.56 2npu n ILE 2017Ca 0.00 2.23 -0.32 0.00 -0.00 0.00 0.00 62.75 64.67 2npu n ILE 2017Cb 0.19 -3.14 -0.17 0.00 -0.00 0.00 0.00 39.64 36.52 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 176.55 176.42 2npu s ARG 2018N -4.05 2.95 0.01 0.38 1.81 -1.26 -5.12 118.95 113.67 2npu s ARG 2018Ca 0.00 -0.87 0.04 0.00 -1.72 0.00 0.00 55.73 53.18 2npu s ARG 2018Cb 0.00 -2.25 -0.01 0.00 -0.45 0.00 0.00 34.95 32.23 2npu s ARG 2018CO 0.00 0.20 -0.12 0.08 -0.68 0.00 0.00 175.30 174.78 2npu s VAL 2019N 0.30 0.92 0.04 3.52 1.01 -1.26 -5.05 120.40 119.88 2npu s VAL 2019Ca -0.17 -0.68 -0.17 0.00 0.00 0.00 0.00 61.98 60.96 2npu s VAL 2019Cb -0.17 -0.81 -0.21 0.00 0.00 0.00 0.00 36.38 35.19 2npu s VAL 2019CO 0.08 0.13 1.18 1.55 0.00 0.00 0.00 175.10 178.03 2npu h PRO 2020N 5.48 0.56 -4.15 2.72 0.13 -2.00 -3.41 132.00 131.33 2npu h PRO 2020Ca -0.34 -0.54 -0.75 0.00 -0.87 0.00 0.00 66.00 63.49 2npu h PRO 2020Cb 1.18 0.14 -0.24 0.00 0.13 0.00 0.00 31.00 32.20 2npu h PRO 2020CO 0.47 1.17 -0.26 0.96 -0.23 0.00 0.00 178.00 180.11 2npu s ILE 2021N -3.41 5.08 0.00 -3.56 -0.00 -1.26 -4.33 121.20 113.72 2npu s ILE 2021Ca -0.12 -1.46 0.00 0.00 -0.00 0.00 0.00 60.65 59.07 2npu s ILE 2021Cb 0.05 -4.23 0.00 0.00 -0.00 0.00 0.00 42.46 38.29 2npu s ILE 2021CO 0.86 -0.81 0.00 -0.11 -0.00 0.00 0.00 174.94 174.88 2npu n LEU 2022N 5.20 0.00 0.14 0.37 -0.00 -1.26 -4.98 117.00 116.47 2npu n LEU 2022Ca -0.13 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 55.75 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 0.51 0.00 0.57 -0.50 -0.00 0.00 0.00 177.39 177.98 2npu h TRP 2023N 0.00 -0.34 -0.70 1.96 4.06 -1.92 -2.29 115.95 116.72 2npu h TRP 2023Ca 0.00 -0.01 0.20 0.00 2.06 0.00 0.00 58.89 61.14 2npu h TRP 2023Cb 0.00 0.11 -0.03 0.00 -1.00 0.00 0.00 29.16 28.24 2npu h TRP 2023CO 0.00 -0.01 0.87 0.45 -3.56 0.00 0.00 178.44 176.19 2npu h HIS 2024N -0.70 0.00 -0.23 0.49 3.86 -1.93 2.18 115.15 118.83 2npu h HIS 2024Ca -0.04 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.03 2npu h HIS 2024Cb 0.48 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.94 2npu h HIS 2024CO 0.02 0.00 -0.44 1.49 0.86 0.00 0.00 177.93 179.86 2npu h GLU 2025N 0.00 0.58 -0.00 2.45 4.81 -1.60 -1.12 114.58 119.69 2npu h GLU 2025Ca 0.33 -0.31 -0.19 0.00 -0.13 0.00 0.00 59.36 59.06 2npu h GLU 2025Cb 2.07 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 31.45 2npu h GLU 2025CO -0.00 0.90 -0.84 0.00 -0.73 0.00 0.00 179.01 178.34 2npu h MET 2026N 0.47 0.15 -0.29 1.92 -0.00 0.36 -0.43 114.93 117.11 2npu h MET 2026Ca 0.03 -0.16 -0.11 0.00 -0.00 0.00 0.00 59.70 59.46 2npu h MET 2026Cb 0.95 0.05 -0.01 0.00 -0.00 0.00 0.00 31.60 32.59 2npu h MET 2026CO 0.09 0.90 -0.24 -1.49 -0.00 0.00 0.00 176.91 176.17 2npu h TRP 2027N 0.09 0.81 0.58 -0.10 4.06 -1.21 1.66 115.95 121.84 2npu h TRP 2027Ca -0.03 -0.23 -0.03 0.00 2.06 0.00 0.00 58.89 60.66 2npu h TRP 2027Cb 1.46 -0.18 0.01 0.00 -1.00 0.00 0.00 29.16 29.45 2npu h TRP 2027CO 0.02 0.96 -0.28 1.25 -3.56 0.00 0.00 178.44 176.83 2npu h HIS 2028N 0.43 -0.73 -0.45 0.49 -0.00 -1.19 -1.04 115.15 112.66 2npu h HIS 2028Ca 0.05 -0.02 -0.02 0.00 -0.00 0.00 0.00 60.37 60.39 2npu h HIS 2028Cb 0.80 0.24 -0.02 0.00 -0.00 0.00 0.00 27.41 28.43 2npu h HIS 2028CO 0.07 -0.41 0.20 1.49 -0.00 0.00 0.00 177.93 179.28 2npu h GLU 2029N -1.13 0.65 0.13 5.26 4.81 -1.13 0.62 114.58 123.80 2npu h GLU 2029Ca -0.08 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 59.05 2npu h GLU 2029Cb 0.65 -0.11 -0.02 0.00 0.63 0.00 0.00 28.75 29.89 2npu h GLU 2029CO 0.13 0.57 -0.30 0.78 -0.73 0.00 0.00 179.01 179.46 2npu h GLY 2030N 0.58 -1.15 1.64 1.92 0.00 0.24 -0.75 103.07 105.56 2npu h GLY 2030Ca 0.15 0.56 0.05 0.00 0.00 0.00 0.00 47.33 48.09 2npu h GLY 2030CO -0.02 -0.35 0.13 -2.00 0.00 0.00 0.00 176.54 174.31 2npu h LEU 2031N -0.47 0.00 -0.20 3.11 5.85 -1.18 -0.89 115.31 121.53 2npu h LEU 2031Ca -0.01 0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.76 2npu h LEU 2031Cb 0.45 0.00 -0.06 0.00 0.37 0.00 0.00 40.66 41.42 2npu h LEU 2031CO -0.13 0.00 -0.18 -0.08 -0.34 0.00 0.00 178.44 177.71 2npu h GLU 2032N 0.00 -0.19 0.05 1.25 4.22 0.56 2.14 114.58 122.60 2npu h GLU 2032Ca 0.08 0.01 -0.00 0.00 0.08 0.00 0.00 59.36 59.54 2npu h GLU 2032Cb 0.35 0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.64 2npu h GLU 2032CO -0.00 -0.12 -0.02 1.49 -2.18 0.00 0.00 179.01 178.17 2npu h GLU 2033N -0.19 -0.06 -0.37 1.92 4.81 -0.44 -0.73 114.58 119.52 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 0.37 0.01 -0.06 0.00 0.63 0.00 0.00 28.75 29.70 2npu h GLU 2033CO -0.31 0.52 -0.04 0.00 -0.73 0.00 0.00 179.01 178.45 2npu h ALA 2034N 0.17 0.29 -0.73 2.92 0.00 -1.01 -0.16 119.26 120.74 2npu h ALA 2034Ca -0.01 0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 2npu h ALA 2034Cb 0.61 0.23 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 2npu h ALA 2034CO 0.01 -0.43 0.41 1.03 0.00 0.00 0.00 179.25 180.28 2npu h SER 2035N 0.05 0.91 -0.84 0.00 0.87 0.35 -1.46 113.55 113.42 2npu h SER 2035Ca 0.18 -0.09 0.12 0.00 -1.23 0.00 0.00 61.79 60.77 2npu h SER 2035Cb 0.26 -0.23 -0.06 0.00 -0.44 0.00 0.00 62.40 61.93 2npu h SER 2035CO -0.34 0.73 0.55 -0.09 -0.53 0.00 0.00 176.83 177.15 2npu h ARG 2036N 1.01 0.69 -0.27 2.24 2.43 0.42 2.28 114.38 123.18 2npu h ARG 2036Ca 0.26 -0.04 -0.19 0.00 -0.81 0.00 0.00 59.98 59.20 2npu h ARG 2036Cb 0.02 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.41 2npu h ARG 2036CO -0.04 0.45 -0.57 -0.07 -1.51 0.00 0.00 179.97 178.23 2npu h LEU 2037N 0.71 0.96 0.16 3.80 3.38 -0.24 1.42 115.31 125.50 2npu h LEU 2037Ca 0.41 -0.53 -0.01 0.00 0.09 0.00 0.00 57.88 57.84 2npu h LEU 2037Cb 0.59 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.07 2npu h LEU 2037CO -0.17 1.32 -0.08 0.22 0.09 0.00 0.00 178.44 179.82 2npu h TYR 2038N 0.65 -0.20 -0.03 1.13 3.20 0.04 0.25 116.97 122.01 2npu h TYR 2038Ca 0.01 -0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.80 2npu h TYR 2038Cb 1.18 0.07 0.00 0.00 1.54 0.00 0.00 36.73 39.52 2npu h TYR 2038CO 0.07 0.14 -0.25 0.74 -1.64 0.00 0.00 178.16 177.22 2npu h PHE 2039N -0.97 0.30 0.00 -3.82 -1.00 0.36 -3.13 116.94 108.68 2npu h PHE 2039Ca -0.02 -0.15 0.00 0.00 2.81 0.00 0.00 57.97 60.61 2npu h PHE 2039Cb 0.43 -0.04 0.00 0.00 3.61 0.00 0.00 35.95 39.95 2npu h PHE 2039CO 0.07 0.90 0.00 0.41 -1.61 0.00 0.00 178.31 178.08 2npu n GLY 2040N 0.86 -1.05 1.71 -1.45 0.00 0.48 -5.00 105.19 100.73 2npu n GLY 2040Ca -0.09 -0.17 0.00 0.00 0.00 0.00 0.00 46.02 45.76 2npu n GLY 2040CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2npu n GLU 2041N -1.11 -4.80 0.00 1.61 2.13 -0.03 -4.85 120.64 113.59 2npu n GLU 2041Ca 0.19 3.61 0.00 0.00 0.66 0.00 0.00 57.16 61.63 2npu n GLU 2041Cb 0.15 -4.18 0.00 0.00 0.27 0.00 0.00 31.44 27.68 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 -1.35 0.00 0.00 5.31 0.00 -0.55 -4.66 116.66 115.41 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 0.13 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.59 2npu n ARG 2042CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.63 175.92 2npu n ASN 2043N 0.00 0.00 -0.39 6.15 4.05 -1.25 -5.00 115.26 118.82 2npu n ASN 2043Ca 0.00 0.00 0.36 0.00 0.45 0.00 0.00 54.58 55.39 2npu n ASN 2043Cb 0.00 0.00 0.71 0.00 1.23 0.00 0.00 39.78 41.72 2npu n ASN 2043CO 0.00 0.00 0.00 0.58 -3.05 0.00 0.00 177.26 174.79 2npu h VAL 2044N 0.00 0.34 -0.71 3.44 2.07 -1.96 1.68 116.25 121.11 2npu h VAL 2044Ca 0.00 -0.03 0.12 0.00 0.82 0.00 0.00 66.70 67.62 2npu h VAL 2044Cb 0.00 0.25 -0.05 0.00 -1.52 0.00 0.00 31.29 29.98 2npu h VAL 2044CO 0.00 0.01 0.47 0.07 0.02 0.00 0.00 177.57 178.15 2npu h LYS 2045N 0.08 0.44 0.32 1.57 5.09 -1.98 -1.62 116.57 120.47 2npu h LYS 2045Ca 0.65 -0.03 -0.00 0.00 0.09 0.00 0.00 60.65 61.36 2npu h LYS 2045Cb 2.37 -0.10 -0.02 0.00 0.10 0.00 0.00 32.23 34.59 2npu h LYS 2045CO -0.10 0.29 -0.27 0.78 -2.09 0.00 0.00 179.45 178.06 2npu h GLY 2046N 0.45 -0.64 0.47 0.07 0.00 0.21 0.02 103.07 103.65 2npu h GLY 2046Ca 0.34 0.31 0.02 0.00 0.00 0.00 0.00 47.33 48.00 2npu h GLY 2046CO -0.11 -0.25 -0.28 1.98 0.00 0.00 0.00 176.54 177.88 2npu h MET 2047N -0.61 -0.46 -0.93 4.80 1.85 -1.39 0.66 114.93 118.86 2npu h MET 2047Ca -0.02 0.03 0.18 0.00 -0.61 0.00 0.00 59.70 59.28 2npu h MET 2047Cb 0.54 0.11 -0.08 0.00 0.43 0.00 0.00 31.60 32.60 2npu h MET 2047CO -0.03 -0.31 0.60 0.74 -0.40 0.00 0.00 176.91 177.51 2npu h PHE 2048N -0.48 0.76 0.00 1.39 0.04 -1.29 1.00 116.94 118.37 2npu h PHE 2048Ca 0.04 0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.83 2npu h PHE 2048Cb 0.52 -0.24 0.00 0.00 2.20 0.00 0.00 35.95 38.44 2npu h PHE 2048CO -0.27 0.22 0.00 0.93 -0.60 0.00 0.00 178.31 178.59 2npu h GLU 2049N 0.59 0.00 0.15 1.51 5.08 0.12 0.36 114.58 122.38 2npu h GLU 2049Ca 0.49 0.00 -0.31 0.00 -1.00 0.00 0.00 59.36 58.54 2npu h GLU 2049Cb 0.96 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.21 2npu h GLU 2049CO -0.24 0.00 -1.60 0.28 -1.00 0.00 0.00 179.01 176.45 2npu h VAL 2050N 0.00 0.96 0.08 3.13 2.07 0.31 -3.34 116.25 119.46 2npu h VAL 2050Ca 0.00 -2.44 -0.17 0.00 0.82 0.00 0.00 66.70 64.92 2npu h VAL 2050Cb 0.67 2.71 0.02 0.00 -1.52 0.00 0.00 31.29 33.17 2npu h VAL 2050CO 0.00 0.78 -0.69 -0.07 0.02 0.00 0.00 177.57 177.61 2npu h LEU 2051N -0.11 0.48 -0.86 2.57 3.38 -0.55 -2.24 115.31 117.99 2npu h LEU 2051Ca -0.33 -0.87 0.13 0.00 0.09 0.00 0.00 57.88 56.90 2npu h LEU 2051Cb 1.92 -0.15 -0.14 0.00 0.09 0.00 0.00 40.66 42.38 2npu h LEU 2051CO 0.11 1.30 -0.36 -0.62 0.09 0.00 0.00 178.44 178.96 2npu n GLU 2052N -4.18 -0.22 -0.03 1.13 4.71 0.12 0.26 120.64 122.44 2npu n GLU 2052Ca -0.12 1.33 -0.12 0.00 -0.01 0.00 0.00 57.16 58.23 2npu n GLU 2052Cb 0.74 -1.97 -0.10 0.00 -1.01 0.00 0.00 31.44 29.10 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 0.09 0.00 0.00 177.13 176.22 2npu h PRO 2053N 0.00 -0.04 -0.19 3.49 0.13 -1.68 -0.60 132.00 133.11 2npu h PRO 2053Ca 0.28 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.46 2npu h PRO 2053Cb 0.50 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.57 2npu h PRO 2053CO -0.85 0.64 -0.45 -0.07 -0.23 0.00 0.00 178.00 177.03 2npu h LEU 2054N -0.80 -1.44 0.02 1.56 3.38 -0.48 1.84 115.31 119.40 2npu h LEU 2054Ca -0.00 0.19 0.00 0.00 0.09 0.00 0.00 57.88 58.16 2npu h LEU 2054Cb 0.69 0.59 -0.00 0.00 0.09 0.00 0.00 40.66 42.03 2npu h LEU 2054CO 0.01 -0.43 -0.03 0.45 0.09 0.00 0.00 178.44 178.53 2npu h HIS 2055N -0.48 -0.07 -0.56 1.13 3.86 0.35 -2.24 115.15 117.14 2npu h HIS 2055Ca 0.08 0.00 0.10 0.00 -1.16 0.00 0.00 60.37 59.39 2npu h HIS 2055Cb 0.63 0.03 -0.08 0.00 1.06 0.00 0.00 27.41 29.05 2npu h HIS 2055CO -0.54 -0.04 0.12 0.00 0.86 0.00 0.00 177.93 178.32 2npu h ALA 2056N 0.92 0.65 -1.00 2.45 0.00 -0.15 0.11 119.26 122.24 2npu h ALA 2056Ca 0.00 0.12 0.18 0.00 0.00 0.00 0.00 54.91 55.21 2npu h ALA 2056Cb 0.06 0.16 -0.10 0.00 0.00 0.00 0.00 17.79 17.91 2npu h ALA 2056CO -0.01 -0.30 0.62 0.00 0.00 0.00 0.00 179.25 179.55 2npu h MET 2057N 0.25 0.76 -0.01 0.00 3.00 0.34 0.43 114.93 119.70 2npu h MET 2057Ca 0.29 -0.05 -0.11 0.00 0.00 0.00 0.00 59.70 59.83 2npu h MET 2057Cb 0.41 -0.17 -0.02 0.00 0.00 0.00 0.00 31.60 31.82 2npu h MET 2057CO -0.37 0.50 -0.51 0.52 0.00 0.00 0.00 176.91 177.05 2npu h MET 2058N 0.78 0.03 0.14 -0.10 2.86 -0.26 1.64 114.93 120.01 2npu h MET 2058Ca 0.57 -0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 58.18 2npu h MET 2058Cb 0.86 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.52 2npu h MET 2058CO -0.36 0.53 -0.07 0.93 1.06 0.00 0.00 176.91 179.01 2npu h GLU 2059N 0.02 -0.18 0.00 1.72 5.08 0.80 -3.19 114.58 118.83 2npu h GLU 2059Ca -0.00 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 2npu h GLU 2059Cb 0.92 0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.21 2npu h GLU 2059CO 0.07 -0.12 0.00 0.07 -1.00 0.00 0.00 179.01 178.03 2npu h ARG 2060N -0.74 0.00 -2.52 2.33 0.11 -0.51 -3.33 114.38 109.72 2npu h ARG 2060Ca -0.02 0.00 -0.60 0.00 0.10 0.00 0.00 59.98 59.46 2npu h ARG 2060Cb 0.14 0.00 -0.42 0.00 1.11 0.00 0.00 29.97 30.80 2npu h ARG 2060CO 0.03 0.00 -0.63 0.41 0.10 0.00 0.00 179.97 179.88 2npu n GLY 2061N 0.60 4.28 0.00 0.08 0.00 0.56 -5.03 105.19 105.68 2npu n GLY 2061Ca 0.03 -2.57 0.00 0.00 0.00 0.00 0.00 46.02 43.49 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 1.38 0.73 0.00 1.61 -0.04 -1.20 -4.05 135.00 133.42 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 0.40 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.86 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 -0.23 0.00 -3.70 0.54 1.13 -1.26 -5.05 117.38 108.82 2npu n GLN 2063Ca 0.00 0.00 -0.00 0.00 -1.94 0.00 0.00 57.00 55.06 2npu n GLN 2063Cb 0.00 0.00 -0.01 0.00 0.11 0.00 0.00 30.24 30.34 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 -1.44 0.00 0.00 177.06 175.54 2npu s THR 2064N -0.90 0.00 0.55 5.09 -1.32 -1.26 -4.95 115.64 112.85 2npu s THR 2064Ca 0.00 -0.40 0.35 0.00 -1.21 0.00 0.00 61.69 60.42 2npu s THR 2064Cb 0.00 -2.08 0.52 0.00 -1.51 0.00 0.00 72.50 69.43 2npu s THR 2064CO 0.00 0.00 1.81 -0.07 -2.21 0.00 0.00 174.62 174.15 2npu h LEU 2065N 2.00 0.00 -0.64 9.08 3.38 -2.02 1.73 115.31 128.84 2npu h LEU 2065Ca -0.28 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.57 2npu h LEU 2065Cb 1.21 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.95 2npu h LEU 2065CO 0.28 0.00 -0.29 0.11 0.09 0.00 0.00 178.44 178.63 2npu h LYS 2066N 0.00 0.75 0.00 1.13 1.57 -2.03 -2.80 116.57 115.20 2npu h LYS 2066Ca 0.50 -0.33 -0.03 0.00 -1.87 0.00 0.00 60.65 58.91 2npu h LYS 2066Cb 2.09 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 34.38 2npu h LYS 2066CO -0.01 0.95 -0.65 1.49 -0.57 0.00 0.00 179.45 180.66 2npu h GLU 2067N 0.64 0.00 -0.58 3.15 4.57 0.18 -3.30 114.58 119.25 2npu h GLU 2067Ca 0.08 0.00 0.13 0.00 -1.18 0.00 0.00 59.36 58.38 2npu h GLU 2067Cb 0.81 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 29.37 2npu h GLU 2067CO 0.07 0.10 0.40 1.15 -1.18 0.00 0.00 179.01 179.54 2npu h THR 2068N 0.00 0.81 -0.15 0.32 2.02 0.79 0.28 112.91 116.98 2npu h THR 2068Ca -0.02 -0.08 -0.11 0.00 0.77 0.00 0.00 66.41 66.97 2npu h THR 2068Cb 1.12 0.56 -0.01 0.00 -1.74 0.00 0.00 68.15 68.08 2npu h THR 2068CO 0.01 0.04 -0.39 -1.28 0.37 0.00 0.00 175.52 174.27 2npu h SER 2069N 0.23 0.35 0.22 4.18 0.87 -1.63 -0.94 113.55 116.83 2npu h SER 2069Ca 0.28 -0.15 -0.01 0.00 -1.23 0.00 0.00 61.79 60.68 2npu h SER 2069Cb 0.77 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.64 2npu h SER 2069CO -0.05 0.72 -0.11 0.15 -0.53 0.00 0.00 176.83 177.01 2npu h PHE 2070N 0.28 -0.28 -0.02 2.24 3.04 -0.66 1.57 116.94 123.13 2npu h PHE 2070Ca 0.03 -0.01 -0.03 0.00 3.98 0.00 0.00 57.97 61.95 2npu h PHE 2070Cb 0.82 0.09 -0.00 0.00 2.56 0.00 0.00 35.95 39.42 2npu h PHE 2070CO 0.02 0.05 -0.11 -0.97 -2.02 0.00 0.00 178.31 175.29 2npu h ASN 2071N -0.63 0.02 0.00 0.41 -1.24 -1.37 -2.55 115.58 110.23 2npu h ASN 2071Ca -0.03 -0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.98 2npu h ASN 2071Cb 0.45 -0.01 0.00 0.00 0.73 0.00 0.00 38.32 39.50 2npu h ASN 2071CO 0.05 0.14 -0.00 1.56 -1.29 0.00 0.00 177.43 177.88 2npu h GLN 2072N 0.03 0.00 -0.87 6.67 1.08 -0.98 1.49 115.11 122.52 2npu h GLN 2072Ca 0.00 -0.00 0.14 0.00 -1.45 0.00 0.00 58.65 57.34 2npu h GLN 2072Cb 0.21 0.00 -0.15 0.00 -0.05 0.00 0.00 27.48 27.49 2npu h GLN 2072CO 0.01 0.96 -0.37 0.00 -0.95 0.00 0.00 178.83 178.48 2npu h ALA 2073N 0.04 0.09 0.00 3.87 0.00 0.26 0.63 119.26 124.15 2npu h ALA 2073Ca -0.00 0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.15 2npu h ALA 2073Cb 0.96 0.95 0.00 0.00 0.00 0.00 0.00 17.79 19.70 2npu h ALA 2073CO 0.00 -0.64 -1.32 0.66 0.00 0.00 0.00 179.25 177.95 2npu n TYR 2074N -5.46 0.64 -0.69 0.00 4.01 -0.98 -4.21 117.16 110.47 2npu n TYR 2074Ca 0.08 0.19 0.52 0.00 -0.16 0.00 0.00 57.90 58.53 2npu n TYR 2074Cb 0.39 -0.80 0.80 0.00 -0.31 0.00 0.00 39.34 39.42 2npu n TYR 2074CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 2npu n GLY 2075N 1.21 -0.97 0.11 2.72 0.00 0.51 0.21 105.19 108.99 2npu n GLY 2075Ca -0.01 0.68 -0.20 0.00 0.00 0.00 0.00 46.02 46.49 2npu n GLY 2075CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2npu h ARG 2076N 0.00 0.28 0.87 1.61 2.47 -1.71 -2.63 114.38 115.26 2npu h ARG 2076Ca 0.92 -0.47 -0.04 0.00 -1.26 0.00 0.00 59.98 59.13 2npu h ARG 2076Cb 3.68 0.18 0.01 0.00 -1.65 0.00 0.00 29.97 32.18 2npu h ARG 2076CO -0.03 1.23 -0.42 -0.44 0.56 0.00 0.00 179.97 180.87 2npu h ASP 2077N -0.40 -0.99 -0.76 7.04 5.19 0.23 -1.76 116.42 124.98 2npu h ASP 2077Ca -0.16 0.03 0.15 0.00 -0.62 0.00 0.00 57.03 56.43 2npu h ASP 2077Cb 1.63 0.25 -0.10 0.00 0.18 0.00 0.00 39.33 41.29 2npu h ASP 2077CO 0.13 -0.68 0.28 -0.07 -3.12 0.00 0.00 179.24 175.78 2npu h LEU 2078N -1.22 0.23 -0.49 1.55 4.07 -0.73 0.65 115.31 119.38 2npu h LEU 2078Ca -0.12 0.12 0.10 0.00 0.08 0.00 0.00 57.88 58.06 2npu h LEU 2078Cb 0.90 0.11 -0.09 0.00 1.08 0.00 0.00 40.66 42.66 2npu h LEU 2078CO 0.20 0.07 -0.08 0.24 -1.08 0.00 0.00 178.44 177.79 2npu h MET 2079N 0.41 0.04 -0.07 1.13 2.86 -1.18 1.36 114.93 119.48 2npu h MET 2079Ca 0.42 -0.00 -0.05 0.00 -2.06 0.00 0.00 59.70 58.01 2npu h MET 2079Cb 0.66 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.31 2npu h MET 2079CO -0.43 0.03 -0.16 1.49 1.06 0.00 0.00 176.91 178.90 2npu h GLU 2080N 0.04 0.22 -0.81 1.72 4.81 -0.12 -1.97 114.58 118.47 2npu h GLU 2080Ca 0.24 -0.15 0.10 0.00 -0.13 0.00 0.00 59.36 59.41 2npu h GLU 2080Cb 0.37 0.02 -0.07 0.00 0.63 0.00 0.00 28.75 29.70 2npu h GLU 2080CO -0.47 0.76 0.45 0.00 -0.73 0.00 0.00 179.01 179.02 2npu h ALA 2081N 0.47 1.15 -0.52 2.92 0.00 0.82 0.75 119.26 124.84 2npu h ALA 2081Ca -0.00 0.04 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 2npu h ALA 2081Cb 0.76 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 2npu h ALA 2081CO 0.03 0.06 0.04 0.37 0.00 0.00 0.00 179.25 179.76 2npu h GLN 2082N 0.75 0.85 -0.81 0.00 4.15 0.18 -0.99 115.11 119.24 2npu h GLN 2082Ca 0.39 -0.22 -0.04 0.00 0.77 0.00 0.00 58.65 59.56 2npu h GLN 2082Cb 0.38 -0.11 -0.04 0.00 0.21 0.00 0.00 27.48 27.93 2npu h GLN 2082CO -0.26 0.82 0.36 1.49 -1.93 0.00 0.00 178.83 179.32 2npu h GLU 2083N 0.80 1.18 -0.17 1.69 4.81 -0.13 -1.19 114.58 121.56 2npu h GLU 2083Ca 0.16 -0.19 -0.12 0.00 -0.13 0.00 0.00 59.36 59.08 2npu h GLU 2083Cb 0.42 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.58 2npu h GLU 2083CO 0.01 0.92 -0.41 -1.49 -0.73 0.00 0.00 179.01 177.32 2npu h TRP 2084N 1.16 0.46 0.53 0.92 4.06 -0.63 -1.76 115.95 120.69 2npu h TRP 2084Ca 0.27 -0.13 -0.02 0.00 2.06 0.00 0.00 58.89 61.07 2npu h TRP 2084Cb 0.16 -0.10 -0.01 0.00 -1.00 0.00 0.00 29.16 28.21 2npu h TRP 2084CO 0.02 0.74 -0.34 0.00 -3.56 0.00 0.00 178.44 175.30 2npu h ARG 2086N -0.83 1.03 -0.41 0.00 3.08 -1.15 0.86 114.38 116.96 2npu h ARG 2086Ca -0.06 -0.06 0.03 0.00 0.07 0.00 0.00 59.98 59.96 2npu h ARG 2086Cb 0.68 -0.23 -0.04 0.00 0.08 0.00 0.00 29.97 30.46 2npu h ARG 2086CO 0.06 0.68 0.20 0.87 -1.07 0.00 0.00 179.97 180.71 2npu h LYS 2087N 1.06 0.39 -0.07 0.04 1.57 -0.70 0.29 116.57 119.16 2npu h LYS 2087Ca 0.48 -0.02 -0.18 0.00 -1.87 0.00 0.00 60.65 59.06 2npu h LYS 2087Cb 0.38 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.59 2npu h LYS 2087CO -0.23 0.26 -0.71 -0.92 -0.57 0.00 0.00 179.45 177.27 2npu h TYR 2088N 0.40 0.47 -0.36 -1.35 3.20 0.59 1.54 116.97 121.46 2npu h TYR 2088Ca 0.18 -0.21 -0.07 0.00 3.14 0.00 0.00 58.73 61.77 2npu h TYR 2088Cb 0.10 -0.07 -0.02 0.00 1.54 0.00 0.00 36.73 38.28 2npu h TYR 2088CO -0.11 0.95 -0.06 0.52 -1.64 0.00 0.00 178.16 177.82 2npu h MET 2089N 0.24 0.60 0.00 1.82 2.86 0.14 0.17 114.93 120.76 2npu h MET 2089Ca -0.03 -0.16 -0.12 0.00 -2.06 0.00 0.00 59.70 57.34 2npu h MET 2089Cb 1.28 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 32.85 2npu h MET 2089CO 0.12 0.67 -1.19 1.63 1.06 0.00 0.00 176.91 179.19 2npu n LYS 2090N -4.22 0.52 0.27 1.72 4.76 0.96 -4.68 118.16 117.49 2npu n LYS 2090Ca 0.01 0.35 -0.11 0.00 -2.87 0.00 0.00 58.31 55.70 2npu n LYS 2090Cb 0.30 -1.55 -0.05 0.00 -1.84 0.00 0.00 35.03 31.89 2npu n LYS 2090CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 2npu h SER 2091N -1.00 -0.58 -0.32 4.39 0.87 0.21 -3.49 113.55 113.63 2npu h SER 2091Ca -0.17 0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.41 2npu h SER 2091Cb 1.02 0.15 0.00 0.00 -0.44 0.00 0.00 62.40 63.13 2npu h SER 2091CO -0.11 -0.37 0.00 0.61 -0.53 0.00 0.00 176.83 176.43 2npu n GLY 2092N -0.92 0.57 2.90 5.77 0.00 0.60 -4.98 105.19 109.15 2npu n GLY 2092Ca -0.09 -0.60 -0.10 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.24 0.32 0.42 1.61 0.01 -1.26 -5.01 114.94 110.80 2npu s ASN 2093Ca 0.00 0.17 0.22 0.00 -0.71 0.00 0.00 52.86 52.54 2npu s ASN 2093Cb 0.00 1.07 1.19 0.00 0.41 0.00 0.00 41.25 43.92 2npu s ASN 2093CO 0.00 -0.30 1.76 0.58 -1.51 0.00 0.00 177.10 177.63 2npu h VAL 2094N 6.19 0.47 -0.41 1.60 2.07 -1.98 0.29 116.25 124.49 2npu h VAL 2094Ca -0.19 -0.11 0.09 0.00 0.82 0.00 0.00 66.70 67.31 2npu h VAL 2094Cb 1.15 0.13 -0.09 0.00 -1.52 0.00 0.00 31.29 30.96 2npu h VAL 2094CO 0.27 0.06 -0.22 0.50 0.02 0.00 0.00 177.57 178.20 2npu h LYS 2095N 0.31 -0.14 -0.43 1.57 3.64 -1.99 1.51 116.57 121.04 2npu h LYS 2095Ca 0.61 0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.94 2npu h LYS 2095Cb 1.70 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 33.53 2npu h LYS 2095CO -0.28 -0.10 0.02 -0.44 -2.27 0.00 0.00 179.45 176.39 2npu h ASP 2096N -0.15 0.66 -0.16 4.20 5.19 -0.80 -1.05 116.42 124.30 2npu h ASP 2096Ca 0.20 -0.14 -0.01 0.00 -0.62 0.00 0.00 57.03 56.45 2npu h ASP 2096Cb 0.45 -0.17 -0.01 0.00 0.18 0.00 0.00 39.33 39.78 2npu h ASP 2096CO -0.50 0.72 0.06 0.25 -3.12 0.00 0.00 179.24 176.65 2npu h LEU 2097N 0.66 0.23 -0.74 1.55 5.85 0.28 -1.24 115.31 121.91 2npu h LEU 2097Ca 0.14 -0.19 0.03 0.00 0.84 0.00 0.00 57.88 58.69 2npu h LEU 2097Cb 0.38 -0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.31 2npu h LEU 2097CO 0.01 0.36 0.47 0.74 -0.34 0.00 0.00 178.44 179.69 2npu h THR 2098N 0.10 1.12 -0.33 1.05 2.02 0.23 0.28 112.91 117.37 2npu h THR 2098Ca 0.05 -0.32 0.02 0.00 0.77 0.00 0.00 66.41 66.93 2npu h THR 2098Cb 0.21 0.11 -0.03 0.00 -1.74 0.00 0.00 68.15 66.70 2npu h THR 2098CO -0.00 0.17 0.17 1.56 0.37 0.00 0.00 175.52 177.79 2npu h GLN 2099N 0.93 0.35 -0.76 6.66 1.08 -0.94 0.23 115.11 122.67 2npu h GLN 2099Ca 0.29 -0.02 -0.01 0.00 -1.45 0.00 0.00 58.65 57.46 2npu h GLN 2099Cb -0.01 -0.08 -0.04 0.00 -0.05 0.00 0.00 27.48 27.31 2npu h GLN 2099CO -0.10 0.23 0.44 0.00 -0.95 0.00 0.00 178.83 178.45 2npu h ALA 2100N 1.16 0.97 -0.86 3.87 0.00 -0.66 -0.52 119.26 123.22 2npu h ALA 2100Ca 0.14 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2100Cb 0.04 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.48 2npu h ALA 2100CO -0.09 0.46 0.53 -1.49 0.00 0.00 0.00 179.25 178.66 2npu h TRP 2101N 1.04 1.13 -0.05 0.00 4.06 -0.21 -0.32 115.95 121.60 2npu h TRP 2101Ca 0.27 0.00 0.01 0.00 2.06 0.00 0.00 58.89 61.23 2npu h TRP 2101Cb -0.01 -0.37 -0.01 0.00 -1.00 0.00 0.00 29.16 27.77 2npu h TRP 2101CO -0.00 0.75 -0.03 0.22 -3.56 0.00 0.00 178.44 175.81 2npu h ASP 2102N 1.18 -0.09 0.02 -3.49 1.82 0.50 0.38 116.42 116.73 2npu h ASP 2102Ca 0.31 0.02 0.03 0.00 -0.39 0.00 0.00 57.03 57.00 2npu h ASP 2102Cb -0.06 0.05 -0.04 0.00 0.68 0.00 0.00 39.33 39.95 2npu h ASP 2102CO -0.06 -0.04 -0.26 -0.07 -1.61 0.00 0.00 179.24 177.20 2npu h LEU 2103N -0.03 -0.76 0.34 2.28 4.07 -0.51 0.11 115.31 120.81 2npu h LEU 2103Ca 0.03 0.10 -0.00 0.00 0.08 0.00 0.00 57.88 58.09 2npu h LEU 2103Cb 0.07 0.31 -0.03 0.00 1.08 0.00 0.00 40.66 42.09 2npu h LEU 2103CO -0.07 -0.33 -0.41 1.88 -1.08 0.00 0.00 178.44 178.43 2npu h TYR 2104N -0.41 -1.14 -1.00 1.13 0.05 -0.75 -1.18 116.97 113.68 2npu h TYR 2104Ca 0.06 0.01 0.26 0.00 0.05 0.00 0.00 58.73 59.12 2npu h TYR 2104Cb 0.48 0.45 -0.06 0.00 1.01 0.00 0.00 36.73 38.61 2npu h TYR 2104CO -0.29 -0.56 0.68 -0.92 -1.05 0.00 0.00 178.16 176.03 2npu h TYR 2105N -0.80 0.35 0.25 4.88 5.03 0.02 1.10 116.97 127.80 2npu h TYR 2105Ca -0.02 0.01 -0.01 0.00 2.58 0.00 0.00 58.73 61.29 2npu h TYR 2105Cb 0.73 -0.10 0.00 0.00 1.55 0.00 0.00 36.73 38.91 2npu h TYR 2105CO -0.26 0.05 -0.12 1.25 -1.32 0.00 0.00 178.16 177.76 2npu h HIS 2106N 0.23 -0.32 -0.21 -3.82 2.76 0.39 1.46 115.15 115.64 2npu h HIS 2106Ca 0.52 -0.01 -0.07 0.00 -2.20 0.00 0.00 60.37 58.61 2npu h HIS 2106Cb 1.62 0.10 -0.01 0.00 1.55 0.00 0.00 27.41 30.68 2npu h HIS 2106CO -0.00 -0.08 -0.12 -0.39 -1.30 0.00 0.00 177.93 176.03 2npu h VAL 2107N -0.51 1.31 0.00 5.26 -1.51 -0.13 -0.03 116.25 120.64 2npu h VAL 2107Ca -0.03 -1.21 -0.04 0.00 -1.23 0.00 0.00 66.70 64.18 2npu h VAL 2107Cb 0.38 1.65 -0.01 0.00 -2.13 0.00 0.00 31.29 31.18 2npu h VAL 2107CO 0.06 0.37 -0.21 -0.26 -1.23 0.00 0.00 177.57 176.29 2npu h PHE 2108N 0.16 0.00 0.06 5.19 -1.00 0.12 -0.87 116.94 120.59 2npu h PHE 2108Ca 0.05 0.00 -0.24 0.00 2.81 0.00 0.00 57.97 60.59 2npu h PHE 2108Cb 0.63 0.00 -0.00 0.00 3.61 0.00 0.00 35.95 40.19 2npu h PHE 2108CO 0.07 0.21 -1.06 -0.09 -1.61 0.00 0.00 178.31 175.83 2npu h ARG 2109N 0.00 0.27 0.09 1.51 2.43 0.23 -3.25 114.38 115.65 2npu h ARG 2109Ca -0.00 -0.37 -0.00 0.00 -0.81 0.00 0.00 59.98 58.79 2npu h ARG 2109Cb 0.39 0.12 0.00 0.00 -0.42 0.00 0.00 29.97 30.07 2npu h ARG 2109CO 0.03 1.11 -0.04 -0.09 -1.51 0.00 0.00 179.97 179.47 2npu h ARG 2110N 0.12 -0.11 -1.07 0.20 9.65 -0.39 0.65 114.38 123.42 2npu h ARG 2110Ca -0.09 0.01 0.34 0.00 -1.10 0.00 0.00 59.98 59.13 2npu h ARG 2110Cb 1.75 0.03 -0.14 0.00 -1.39 0.00 0.00 29.97 30.21 2npu h ARG 2110CO 0.17 0.27 0.64 -0.84 2.80 0.00 0.00 179.97 183.01 2npu h ILE 2111N -0.52 0.29 0.00 1.20 3.07 -1.28 -0.54 117.51 119.73 2npu h ILE 2111Ca -0.01 -0.10 -0.05 0.00 1.55 0.00 0.00 64.86 66.25 2npu h ILE 2111Cb 0.44 -0.02 -0.01 0.00 -0.27 0.00 0.00 36.82 36.96 2npu h ILE 2111CO 0.02 0.05 -0.30 -1.28 -1.05 0.00 0.00 178.15 175.59 2npu h SER 2112N 0.28 0.00 -1.00 2.16 0.87 -1.55 -3.46 113.55 110.85 2npu h SER 2112Ca 0.74 -0.58 -0.74 0.00 -1.23 0.00 0.00 61.79 59.97 2npu h SER 2112Cb 1.83 0.00 0.07 0.00 -0.44 0.00 0.00 62.40 63.86 2npu h SER 2112CO -0.53 0.96 -0.15 0.29 -0.53 0.00 0.00 176.83 176.86 2npu n LYS 2113N -4.61 0.00 0.00 2.24 4.76 0.22 -5.12 118.16 115.65 2npu n LYS 2113Ca -0.12 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.32 2npu n LYS 2113Cb 0.39 -1.31 0.00 0.00 -1.84 0.00 0.00 35.03 32.27 2npu n LYS 2113CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03