#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 1.06 -1.35 0.03 4.71 -1.26 -4.98 120.64 118.86 2npu n GLU 2015Ca 0.00 -0.05 -0.12 0.00 -0.01 0.00 0.00 57.16 56.98 2npu n GLU 2015Cb 0.00 -1.20 -0.05 0.00 -1.01 0.00 0.00 31.44 29.18 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 0.09 0.00 0.00 177.13 178.50 2npu n LEU 2016N -1.95 -0.50 -4.84 -4.62 7.99 -1.26 -4.94 117.00 106.88 2npu n LEU 2016Ca -0.05 0.30 -0.35 0.00 -0.01 0.00 0.00 56.01 55.90 2npu n LEU 2016Cb 0.39 -2.62 -0.06 0.00 -0.11 0.00 0.00 43.42 41.01 2npu n LEU 2016CO 0.17 -1.01 -0.20 -0.63 -1.51 0.00 0.00 177.39 174.21 2npu s ILE 2017N -2.07 5.18 -0.02 -0.08 1.01 -1.26 -5.10 121.20 118.86 2npu s ILE 2017Ca 0.00 -0.09 0.02 0.00 0.00 0.00 0.00 60.65 60.58 2npu s ILE 2017Cb 0.00 -3.32 0.01 0.00 0.01 0.00 0.00 42.46 39.15 2npu s ILE 2017CO 0.00 0.47 -0.05 -0.60 0.00 0.00 0.00 174.94 174.76 2npu s ARG 2018N -1.45 0.61 -0.05 2.79 3.52 -1.26 -5.12 118.95 117.99 2npu s ARG 2018Ca 0.20 -0.17 -0.01 0.00 -0.13 0.00 0.00 55.73 55.63 2npu s ARG 2018Cb -0.12 -0.61 -0.03 0.00 -1.56 0.00 0.00 34.95 32.63 2npu s ARG 2018CO 0.10 0.05 0.01 0.08 -0.81 0.00 0.00 175.30 174.73 2npu s VAL 2019N 0.27 4.30 -0.07 7.11 1.01 -1.26 -5.04 120.40 126.72 2npu s VAL 2019Ca -0.03 -0.38 -0.14 0.00 0.00 0.00 0.00 61.98 61.42 2npu s VAL 2019Cb -0.07 -2.86 -0.10 0.00 0.00 0.00 0.00 36.38 33.35 2npu s VAL 2019CO -0.00 0.50 0.56 1.55 0.00 0.00 0.00 175.10 177.71 2npu h PRO 2020N 4.78 -0.24 -4.17 2.72 0.13 -2.01 -3.40 132.00 129.80 2npu h PRO 2020Ca -0.50 0.02 -0.76 0.00 -0.87 0.00 0.00 66.00 63.89 2npu h PRO 2020Cb 1.19 0.05 -0.24 0.00 0.13 0.00 0.00 31.00 32.13 2npu h PRO 2020CO 0.56 0.05 0.26 0.96 -0.23 0.00 0.00 178.00 179.60 2npu s ILE 2021N -2.81 5.35 0.00 -3.56 -5.25 -1.26 -4.49 121.20 109.18 2npu s ILE 2021Ca -0.08 -2.15 0.00 0.00 -0.99 0.00 0.00 60.65 57.43 2npu s ILE 2021Cb 0.00 -4.54 0.00 0.00 2.95 0.00 0.00 42.46 40.87 2npu s ILE 2021CO 0.30 -1.14 0.00 -0.11 -1.79 0.00 0.00 174.94 172.19 2npu n LEU 2022N 4.75 0.00 0.04 0.37 7.94 -1.26 -5.01 117.00 123.83 2npu n LEU 2022Ca 0.14 0.00 -0.12 0.00 -1.11 0.00 0.00 56.01 54.92 2npu n LEU 2022Cb 0.47 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 44.33 2npu n LEU 2022CO 0.39 0.00 0.49 -0.50 -1.11 0.00 0.00 177.39 176.66 2npu h TRP 2023N 0.01 -0.15 -0.45 1.96 4.06 -1.92 -2.83 115.95 116.63 2npu h TRP 2023Ca 0.00 -0.00 0.13 0.00 2.06 0.00 0.00 58.89 61.08 2npu h TRP 2023Cb 0.00 0.05 -0.02 0.00 -1.00 0.00 0.00 29.16 28.19 2npu h TRP 2023CO 0.00 0.32 0.71 0.45 -3.56 0.00 0.00 178.44 176.36 2npu h HIS 2024N -0.74 0.00 -0.11 0.49 3.86 -1.94 1.89 115.15 118.59 2npu h HIS 2024Ca -0.02 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.06 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 0.09 0.00 -0.53 1.49 0.86 0.00 0.00 177.93 179.84 2npu h GLU 2025N 0.00 0.31 0.00 2.45 4.81 -1.72 -1.45 114.58 118.98 2npu h GLU 2025Ca 0.21 -0.19 -0.18 0.00 -0.13 0.00 0.00 59.36 59.07 2npu h GLU 2025Cb 1.63 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 31.01 2npu h GLU 2025CO -0.00 0.76 -0.86 0.00 -0.73 0.00 0.00 179.01 178.18 2npu h MET 2026N 0.24 0.06 0.05 1.92 -0.00 0.29 -1.50 114.93 116.00 2npu h MET 2026Ca 0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 59.70 59.63 2npu h MET 2026Cb 1.01 0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.63 2npu h MET 2026CO 0.09 0.88 -0.03 -1.49 -0.00 0.00 0.00 176.91 176.36 2npu h TRP 2027N 0.03 -0.07 0.81 -0.10 4.06 -1.25 1.49 115.95 120.92 2npu h TRP 2027Ca -0.02 -0.00 -0.04 0.00 2.06 0.00 0.00 58.89 60.89 2npu h TRP 2027Cb 1.50 0.02 -0.00 0.00 -1.00 0.00 0.00 29.16 29.68 2npu h TRP 2027CO 0.01 0.42 -0.47 0.45 -3.56 0.00 0.00 178.44 175.30 2npu h HIS 2028N -0.59 -1.23 -0.47 0.49 3.86 -1.32 0.41 115.15 116.30 2npu h HIS 2028Ca -0.01 -0.02 -0.05 0.00 -1.16 0.00 0.00 60.37 59.14 2npu h HIS 2028Cb 0.52 0.43 -0.02 0.00 1.06 0.00 0.00 27.41 29.40 2npu h HIS 2028CO 0.10 -0.71 0.09 1.05 0.86 0.00 0.00 177.93 179.32 2npu h GLU 2029N -1.19 0.71 0.61 2.45 -0.00 -1.35 0.34 114.58 116.15 2npu h GLU 2029Ca -0.11 -0.14 -0.03 0.00 -0.00 0.00 0.00 59.36 59.08 2npu h GLU 2029Cb 0.94 -0.11 0.01 0.00 -0.00 0.00 0.00 28.75 29.59 2npu h GLU 2029CO 0.13 0.66 -0.29 0.78 -0.00 0.00 0.00 179.01 180.29 2npu h GLY 2030N 0.91 -0.86 1.51 1.06 0.00 0.24 -1.13 103.07 104.81 2npu h GLY 2030Ca 0.15 0.32 -0.01 0.00 0.00 0.00 0.00 47.33 47.79 2npu h GLY 2030CO 0.00 -0.31 0.24 -2.00 0.00 0.00 0.00 176.54 174.47 2npu h LEU 2031N -0.83 0.57 -0.61 3.11 5.85 -0.16 -0.90 115.31 122.35 2npu h LEU 2031Ca -0.08 -0.04 0.10 0.00 0.84 0.00 0.00 57.88 58.69 2npu h LEU 2031Cb 0.63 -0.14 -0.07 0.00 0.37 0.00 0.00 40.66 41.44 2npu h LEU 2031CO 0.14 0.47 0.22 -0.33 -0.34 0.00 0.00 178.44 178.60 2npu h GLU 2032N 0.65 0.38 0.01 1.25 5.08 -0.16 0.87 114.58 122.66 2npu h GLU 2032Ca 0.17 -0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.50 2npu h GLU 2032Cb 0.04 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.21 2npu h GLU 2032CO -0.03 0.25 -0.01 1.49 -1.00 0.00 0.00 179.01 179.72 2npu h GLU 2033N 0.39 -0.02 -0.42 2.33 4.81 -0.47 0.10 114.58 121.31 2npu h GLU 2033Ca 0.31 0.00 0.08 0.00 -0.13 0.00 0.00 59.36 59.62 2npu h GLU 2033Cb 0.39 0.00 -0.08 0.00 0.63 0.00 0.00 28.75 29.70 2npu h GLU 2033CO -0.32 0.58 -0.07 0.00 -0.73 0.00 0.00 179.01 178.48 2npu h ALA 2034N 0.34 0.32 0.13 2.92 0.00 -0.75 0.68 119.26 122.91 2npu h ALA 2034Ca -0.00 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 2npu h ALA 2034Cb 0.61 0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.68 2npu h ALA 2034CO 0.00 -0.43 -0.06 1.03 0.00 0.00 0.00 179.25 179.79 2npu h SER 2035N 0.04 -0.15 -0.53 0.00 0.87 0.72 1.23 113.55 115.73 2npu h SER 2035Ca 0.21 -0.18 0.11 0.00 -1.23 0.00 0.00 61.79 60.69 2npu h SER 2035Cb 0.31 0.04 -0.09 0.00 -0.44 0.00 0.00 62.40 62.22 2npu h SER 2035CO -0.40 0.10 -0.02 -0.09 -0.53 0.00 0.00 176.83 175.88 2npu h ARG 2036N -0.40 0.09 -0.23 2.24 1.12 -0.05 0.53 114.38 117.68 2npu h ARG 2036Ca -0.02 -0.01 -0.15 0.00 -1.11 0.00 0.00 59.98 58.69 2npu h ARG 2036Cb 0.32 -0.02 0.00 0.00 -0.01 0.00 0.00 29.97 30.27 2npu h ARG 2036CO 0.03 0.06 -0.45 1.37 -3.11 0.00 0.00 179.97 177.87 2npu h LEU 2037N 0.10 0.79 0.09 3.80 8.10 0.47 0.76 115.31 129.41 2npu h LEU 2037Ca 0.27 -0.55 0.02 0.00 0.11 0.00 0.00 57.88 57.74 2npu h LEU 2037Cb 0.42 -0.23 -0.05 0.00 -0.44 0.00 0.00 40.66 40.36 2npu h LEU 2037CO -0.46 1.19 -0.37 0.22 -4.11 0.00 0.00 178.44 174.90 2npu h TYR 2038N 0.42 -1.04 0.00 0.17 3.20 0.30 -1.79 116.97 118.23 2npu h TYR 2038Ca 0.01 0.03 -0.10 0.00 3.14 0.00 0.00 58.73 61.80 2npu h TYR 2038Cb 1.06 0.45 -0.01 0.00 1.54 0.00 0.00 36.73 39.76 2npu h TYR 2038CO 0.08 -0.47 -0.48 0.74 -1.64 0.00 0.00 178.16 176.39 2npu h PHE 2039N -0.58 0.00 -0.04 -3.82 -1.00 -0.05 0.14 116.94 111.59 2npu h PHE 2039Ca 0.03 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.82 2npu h PHE 2039Cb 0.63 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.18 2npu h PHE 2039CO -0.35 0.48 -0.06 0.78 -1.61 0.00 0.00 178.31 177.55 2npu h GLY 2040N 1.63 -1.75 -4.72 -1.45 0.00 0.04 -3.31 103.07 93.52 2npu h GLY 2040Ca -0.00 0.78 -0.44 0.00 0.00 0.00 0.00 47.33 47.66 2npu h GLY 2040CO 0.06 -0.64 -0.98 -1.84 0.00 0.00 0.00 176.54 173.15 2npu n GLU 2041N -2.96 2.36 -3.52 4.80 0.28 -1.05 -4.94 120.64 115.61 2npu n GLU 2041Ca -0.00 -3.85 -0.27 0.00 -0.16 0.00 0.00 57.16 52.88 2npu n GLU 2041Cb 0.04 -1.79 -0.05 0.00 1.43 0.00 0.00 31.44 31.07 2npu n GLU 2041CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 2npu n ARG 2042N -0.39 -1.18 -3.45 3.44 5.12 0.44 -4.81 116.66 115.83 2npu n ARG 2042Ca 0.24 0.09 -0.43 0.00 -1.93 0.00 0.00 57.85 55.81 2npu n ARG 2042Cb 0.79 -3.73 -0.06 0.00 -1.16 0.00 0.00 32.46 28.30 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 -1.93 0.00 0.00 177.63 174.90 2npu s ASN 2043N -2.52 6.07 0.27 0.55 0.02 -0.97 -4.87 114.94 113.49 2npu s ASN 2043Ca 0.52 -2.22 0.25 0.00 -1.02 0.00 0.00 52.86 50.39 2npu s ASN 2043Cb -0.30 -2.10 0.91 0.00 0.02 0.00 0.00 41.25 39.78 2npu s ASN 2043CO 0.64 -0.66 1.75 -0.37 0.02 0.00 0.00 177.10 178.48 2npu h VAL 2044N 5.58 0.00 -0.46 1.60 -1.51 -1.87 -3.20 116.25 116.38 2npu h VAL 2044Ca -0.12 -0.39 0.09 0.00 -1.23 0.00 0.00 66.70 65.06 2npu h VAL 2044Cb 1.05 1.26 -0.09 0.00 -2.13 0.00 0.00 31.29 31.38 2npu h VAL 2044CO 0.86 0.00 -0.17 0.07 -1.23 0.00 0.00 177.57 177.09 2npu h LYS 2045N 0.00 -0.07 -0.37 5.19 -0.00 -1.97 -0.17 116.57 119.18 2npu h LYS 2045Ca 0.00 0.00 0.07 0.00 -0.00 0.00 0.00 60.65 60.72 2npu h LYS 2045Cb 0.55 0.02 -0.06 0.00 -0.00 0.00 0.00 32.23 32.74 2npu h LYS 2045CO 0.00 -0.05 0.01 0.78 -0.00 0.00 0.00 179.45 180.20 2npu h GLY 2046N -0.07 0.38 0.28 0.07 0.00 -1.93 -0.66 103.07 101.15 2npu h GLY 2046Ca 0.22 0.03 0.08 0.00 0.00 0.00 0.00 47.33 47.67 2npu h GLY 2046CO -0.51 -0.08 -0.01 1.98 0.00 0.00 0.00 176.54 177.92 2npu h MET 2047N 0.12 0.10 -0.96 4.80 1.85 -1.27 0.44 114.93 120.01 2npu h MET 2047Ca 0.18 -0.01 0.01 0.00 -0.61 0.00 0.00 59.70 59.27 2npu h MET 2047Cb 0.25 -0.02 -0.05 0.00 0.43 0.00 0.00 31.60 32.21 2npu h MET 2047CO -0.29 0.06 0.64 0.74 -0.40 0.00 0.00 176.91 177.66 2npu h PHE 2048N 0.10 1.21 0.00 1.39 0.04 -0.42 0.91 116.94 120.17 2npu h PHE 2048Ca 0.21 0.03 0.00 0.00 2.80 0.00 0.00 57.97 61.01 2npu h PHE 2048Cb 0.31 -0.41 0.00 0.00 2.20 0.00 0.00 35.95 38.05 2npu h PHE 2048CO -0.29 0.76 0.00 0.39 -0.60 0.00 0.00 178.31 178.57 2npu n GLU 2049N -4.39 0.22 -0.00 1.51 1.02 -0.32 -0.15 120.64 118.54 2npu n GLU 2049Ca 0.11 0.29 -0.20 0.00 -0.02 0.00 0.00 57.16 57.34 2npu n GLU 2049Cb 0.02 -1.82 -0.14 0.00 -0.02 0.00 0.00 31.44 29.48 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 1.20 0.01 2.62 2.07 0.19 -3.33 116.25 119.00 2npu h VAL 2050Ca 0.00 -2.41 -0.13 0.00 0.82 0.00 0.00 66.70 64.99 2npu h VAL 2050Cb 0.58 2.84 0.01 0.00 -1.52 0.00 0.00 31.29 33.20 2npu h VAL 2050CO 0.00 0.66 -0.51 -0.07 0.02 0.00 0.00 177.57 177.67 2npu h LEU 2051N -0.45 0.43 -0.78 2.57 4.07 -0.87 -2.06 115.31 118.22 2npu h LEU 2051Ca -0.24 -0.78 0.10 0.00 0.08 0.00 0.00 57.88 57.03 2npu h LEU 2051Cb 1.62 -0.13 -0.11 0.00 1.08 0.00 0.00 40.66 43.11 2npu h LEU 2051CO 0.05 1.16 -0.37 -0.62 -1.08 0.00 0.00 178.44 177.58 2npu n GLU 2052N -4.30 -0.25 -0.02 1.13 -0.58 0.79 0.31 120.64 117.73 2npu n GLU 2052Ca -0.10 1.18 -0.12 0.00 -0.42 0.00 0.00 57.16 57.70 2npu n GLU 2052Cb 0.63 -1.75 -0.10 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 -0.06 -0.23 3.49 0.13 -1.67 -0.83 132.00 132.83 2npu h PRO 2053Ca 0.21 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.39 2npu h PRO 2053Cb 0.40 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.47 2npu h PRO 2053CO -0.75 0.57 -0.42 -0.07 -0.23 0.00 0.00 178.00 177.09 2npu h LEU 2054N -0.81 -1.35 0.17 1.56 3.38 -0.35 1.67 115.31 119.57 2npu h LEU 2054Ca -0.01 0.19 -0.00 0.00 0.09 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.66 0.57 -0.01 0.00 0.09 0.00 0.00 40.66 41.97 2npu h LEU 2054CO 0.01 -0.40 -0.13 0.45 0.09 0.00 0.00 178.44 178.45 2npu h HIS 2055N -0.43 -0.34 -0.43 1.13 3.86 0.46 -1.89 115.15 117.50 2npu h HIS 2055Ca 0.10 -0.00 0.09 0.00 -1.16 0.00 0.00 60.37 59.39 2npu h HIS 2055Cb 0.61 0.13 -0.08 0.00 1.06 0.00 0.00 27.41 29.12 2npu h HIS 2055CO -0.53 -0.20 -0.12 0.00 0.86 0.00 0.00 177.93 177.93 2npu h ALA 2056N 0.50 0.26 -0.99 2.45 0.00 -0.22 0.19 119.26 121.46 2npu h ALA 2056Ca -0.01 0.17 0.20 0.00 0.00 0.00 0.00 54.91 55.27 2npu h ALA 2056Cb 0.28 0.35 -0.10 0.00 0.00 0.00 0.00 17.79 18.32 2npu h ALA 2056CO -0.01 -0.46 0.62 0.00 0.00 0.00 0.00 179.25 179.39 2npu h MET 2057N -0.02 0.64 0.00 0.00 3.00 0.29 0.56 114.93 119.39 2npu h MET 2057Ca 0.21 -0.04 -0.11 0.00 0.00 0.00 0.00 59.70 59.76 2npu h MET 2057Cb 0.34 -0.14 -0.02 0.00 0.00 0.00 0.00 31.60 31.78 2npu h MET 2057CO -0.45 0.42 -0.53 0.52 0.00 0.00 0.00 176.91 176.87 2npu h MET 2058N 0.66 0.00 0.08 -0.10 2.86 0.11 1.58 114.93 120.11 2npu h MET 2058Ca 0.56 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 58.20 2npu h MET 2058Cb 1.02 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.68 2npu h MET 2058CO -0.34 0.53 -0.04 0.93 1.06 0.00 0.00 176.91 179.06 2npu h GLU 2059N 0.00 -0.10 0.00 1.72 5.08 0.14 -3.32 114.58 118.10 2npu h GLU 2059Ca -0.01 0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.34 2npu h GLU 2059Cb 0.95 0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.22 2npu h GLU 2059CO 0.07 -0.07 -0.10 0.07 -1.00 0.00 0.00 179.01 177.98 2npu h ARG 2060N -0.68 0.00 -3.33 2.33 0.11 -0.48 -3.36 114.38 108.98 2npu h ARG 2060Ca -0.01 0.00 -0.67 0.00 0.10 0.00 0.00 59.98 59.40 2npu h ARG 2060Cb 0.08 0.00 -0.38 0.00 1.11 0.00 0.00 29.97 30.78 2npu h ARG 2060CO 0.02 0.10 -0.40 0.20 0.10 0.00 0.00 179.97 180.00 2npu s GLY 2061N -4.24 2.77 0.00 0.08 0.00 0.54 -5.04 107.32 101.43 2npu s GLY 2061Ca 0.02 -3.58 0.00 0.00 0.00 0.00 0.00 44.72 41.16 2npu s GLY 2061CO 0.61 1.10 0.00 -1.55 0.00 0.00 0.00 173.10 173.26 2npu n PRO 2062N 2.69 0.75 0.00 2.90 -0.04 -1.25 -3.92 135.00 136.13 2npu n PRO 2062Ca 0.14 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.60 2npu n PRO 2062Cb 0.36 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 2npu n PRO 2062CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 2npu n GLN 2063N -0.21 0.00 -3.82 0.54 1.13 -1.26 -5.03 117.38 108.73 2npu n GLN 2063Ca 0.00 0.00 -0.05 0.00 -1.94 0.00 0.00 57.00 55.01 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.35 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 -0.19 0.00 0.50 5.09 -1.32 -1.26 -4.98 115.64 113.48 2npu s THR 2064Ca 0.00 -0.78 0.17 0.00 -1.21 0.00 0.00 61.69 59.88 2npu s THR 2064Cb 0.00 -2.41 0.32 0.00 -1.51 0.00 0.00 72.50 68.90 2npu s THR 2064CO 0.00 0.00 2.07 -0.07 -2.21 0.00 0.00 174.62 174.41 2npu h LEU 2065N 2.00 0.10 -0.98 9.08 -0.00 -2.02 0.61 115.31 124.10 2npu h LEU 2065Ca -0.26 0.00 -0.10 0.00 -0.00 0.00 0.00 57.88 57.53 2npu h LEU 2065Cb 1.23 -0.02 -0.01 0.00 -0.00 0.00 0.00 40.66 41.86 2npu h LEU 2065CO 0.31 0.07 -0.30 0.50 -0.00 0.00 0.00 178.44 179.02 2npu h LYS 2066N 0.12 0.37 0.00 1.13 3.64 -2.03 -2.49 116.57 117.32 2npu h LYS 2066Ca 0.13 -0.15 -0.02 0.00 -1.27 0.00 0.00 60.65 59.35 2npu h LYS 2066Cb 0.37 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.17 2npu h LYS 2066CO -0.02 0.64 -0.74 0.93 -2.27 0.00 0.00 179.45 177.99 2npu h GLU 2067N 0.33 0.00 -0.94 1.90 4.39 -0.92 -3.33 114.58 116.01 2npu h GLU 2067Ca 0.04 0.00 0.13 0.00 0.34 0.00 0.00 59.36 59.88 2npu h GLU 2067Cb 0.69 0.00 -0.08 0.00 -0.10 0.00 0.00 28.75 29.27 2npu h GLU 2067CO 0.05 0.04 0.60 1.15 -1.16 0.00 0.00 179.01 179.69 2npu h THR 2068N 0.00 0.88 -0.24 1.13 2.02 0.52 0.23 112.91 117.45 2npu h THR 2068Ca -0.01 -0.29 -0.08 0.00 0.77 0.00 0.00 66.41 66.80 2npu h THR 2068Cb 1.06 -0.03 -0.01 0.00 -1.74 0.00 0.00 68.15 67.43 2npu h THR 2068CO 0.01 0.15 -0.18 0.28 0.37 0.00 0.00 175.52 176.15 2npu h SER 2069N 0.84 0.41 0.30 4.18 0.02 -1.66 -0.55 113.55 117.09 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 0.60 -0.11 0.00 0.00 0.14 0.00 0.00 62.40 63.03 2npu h SER 2069CO -0.23 0.61 -0.14 0.15 -1.14 0.00 0.00 176.83 176.08 2npu h PHE 2070N 0.38 -0.37 0.00 3.45 3.57 -0.76 1.16 116.94 124.37 2npu h PHE 2070Ca 0.07 -0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.54 2npu h PHE 2070Cb 0.54 0.12 -0.00 0.00 2.79 0.00 0.00 35.95 39.41 2npu h PHE 2070CO 0.02 -0.06 -0.09 -0.97 -2.23 0.00 0.00 178.31 174.97 2npu h ASN 2071N -0.69 0.00 0.13 0.41 -0.73 -1.18 -2.06 115.58 111.46 2npu h ASN 2071Ca -0.04 0.00 -0.24 0.00 1.87 0.00 0.00 56.30 57.89 2npu h ASN 2071Cb 0.48 0.00 0.03 0.00 0.27 0.00 0.00 38.32 39.09 2npu h ASN 2071CO 0.07 0.09 -1.01 1.56 -0.37 0.00 0.00 177.43 177.76 2npu h GLN 2072N 0.00 0.45 -0.73 6.67 4.20 -0.86 1.75 115.11 126.60 2npu h GLN 2072Ca -0.00 -0.66 0.15 0.00 0.06 0.00 0.00 58.65 58.19 2npu h GLN 2072Cb 0.16 0.23 -0.10 0.00 0.30 0.00 0.00 27.48 28.07 2npu h GLN 2072CO 0.01 1.29 0.24 0.00 -0.67 0.00 0.00 178.83 179.70 2npu h ALA 2073N 0.19 0.99 0.00 3.87 0.00 0.21 -1.38 119.26 123.14 2npu h ALA 2073Ca -0.16 0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2npu h ALA 2073Cb 1.75 0.15 0.00 0.00 0.00 0.00 0.00 17.79 19.69 2npu h ALA 2073CO 0.19 -0.27 -1.58 0.66 0.00 0.00 0.00 179.25 178.25 2npu n TYR 2074N -5.07 0.06 -0.30 0.00 4.01 -0.91 -4.42 117.16 110.52 2npu n TYR 2074Ca 0.14 0.02 0.19 0.00 -0.16 0.00 0.00 57.90 58.09 2npu n TYR 2074Cb 0.43 -0.37 0.36 0.00 -0.31 0.00 0.00 39.34 39.45 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 1.33 -1.03 0.15 2.72 0.00 0.60 0.14 105.19 109.11 2npu n GLY 2075Ca -0.01 0.83 -0.24 0.00 0.00 0.00 0.00 46.02 46.60 2npu n GLY 2075CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2npu h ARG 2076N 0.00 0.55 0.89 1.61 1.12 -1.77 -2.65 114.38 114.13 2npu h ARG 2076Ca 0.63 -0.90 -0.04 0.00 -1.11 0.00 0.00 59.98 58.55 2npu h ARG 2076Cb 1.45 0.33 0.00 0.00 -0.01 0.00 0.00 29.97 31.75 2npu h ARG 2076CO -0.79 1.43 -0.48 -0.44 -3.11 0.00 0.00 179.97 176.57 2npu h ASP 2077N 0.15 -1.18 -0.96 -3.80 3.32 0.10 -0.72 116.42 113.33 2npu h ASP 2077Ca -0.24 0.05 0.15 0.00 0.02 0.00 0.00 57.03 57.01 2npu h ASP 2077Cb 2.11 0.33 -0.10 0.00 0.22 0.00 0.00 39.33 41.89 2npu h ASP 2077CO 0.27 -0.78 0.57 -0.07 -1.72 0.00 0.00 179.24 177.51 2npu h LEU 2078N -1.26 0.77 -0.56 1.55 3.38 0.11 0.44 115.31 119.74 2npu h LEU 2078Ca -0.12 0.08 0.08 0.00 0.09 0.00 0.00 57.88 58.01 2npu h LEU 2078Cb 0.99 -0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.61 2npu h LEU 2078CO 0.16 0.34 0.21 -0.03 0.09 0.00 0.00 178.44 179.21 2npu h MET 2079N 0.81 0.38 0.70 1.13 4.05 -1.06 1.44 114.93 122.39 2npu h MET 2079Ca 0.52 -0.02 -0.03 0.00 -0.28 0.00 0.00 59.70 59.88 2npu h MET 2079Cb 0.69 -0.09 0.01 0.00 -0.80 0.00 0.00 31.60 31.41 2npu h MET 2079CO -0.34 0.25 -0.34 1.49 0.23 0.00 0.00 176.91 178.21 2npu h GLU 2080N 0.40 -0.91 -0.99 0.39 4.81 0.55 -1.05 114.58 117.77 2npu h GLU 2080Ca 0.27 0.06 0.11 0.00 -0.13 0.00 0.00 59.36 59.68 2npu h GLU 2080Cb 0.31 0.21 -0.08 0.00 0.63 0.00 0.00 28.75 29.81 2npu h GLU 2080CO -0.27 -0.58 0.62 0.00 -0.73 0.00 0.00 179.01 178.04 2npu h ALA 2081N -1.08 1.47 -0.89 2.92 0.00 -0.98 0.68 119.26 121.40 2npu h ALA 2081Ca -0.10 0.02 0.05 0.00 0.00 0.00 0.00 54.91 54.88 2npu h ALA 2081Cb 0.75 -0.21 -0.06 0.00 0.00 0.00 0.00 17.79 18.27 2npu h ALA 2081CO 0.16 0.23 0.57 0.37 0.00 0.00 0.00 179.25 180.58 2npu h GLN 2082N 0.99 1.04 -0.53 0.00 4.15 0.21 0.83 115.11 121.80 2npu h GLN 2082Ca 0.48 -0.06 -0.09 0.00 0.77 0.00 0.00 58.65 59.75 2npu h GLN 2082Cb 0.45 -0.23 -0.02 0.00 0.21 0.00 0.00 27.48 27.89 2npu h GLN 2082CO -0.26 0.69 -0.03 1.49 -1.93 0.00 0.00 178.83 178.79 2npu h GLU 2083N 1.07 0.92 0.00 1.69 4.81 0.45 0.01 114.58 123.53 2npu h GLU 2083Ca 0.37 -0.29 -0.06 0.00 -0.13 0.00 0.00 59.36 59.25 2npu h GLU 2083Cb 0.08 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.36 2npu h GLU 2083CO -0.14 0.94 -0.30 -1.49 -0.73 0.00 0.00 179.01 177.28 2npu h TRP 2084N 0.85 0.00 0.36 0.92 4.06 -0.11 0.24 115.95 122.27 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 0.55 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.71 2npu h TRP 2084CO 0.03 0.30 -0.18 0.00 -3.56 0.00 0.00 178.44 175.04 2npu h ARG 2086N -1.06 1.01 -0.54 0.00 3.08 -0.88 0.70 114.38 116.69 2npu h ARG 2086Ca -0.05 -0.06 -0.08 0.00 0.07 0.00 0.00 59.98 59.86 2npu h ARG 2086Cb 0.47 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 30.27 2npu h ARG 2086CO 0.08 0.67 0.01 -0.22 -1.07 0.00 0.00 179.97 179.44 2npu h LYS 2087N 1.04 0.91 -0.09 0.04 3.11 -0.54 -0.42 116.57 120.61 2npu h LYS 2087Ca 0.48 -0.26 -0.06 0.00 -2.81 0.00 0.00 60.65 58.00 2npu h LYS 2087Cb 0.41 -0.10 0.00 0.00 -1.00 0.00 0.00 32.23 31.54 2npu h LYS 2087CO -0.24 0.90 -0.17 -0.92 -2.81 0.00 0.00 179.45 176.21 2npu h TYR 2088N 0.84 0.35 -0.59 1.91 3.20 0.11 1.28 116.97 124.08 2npu h TYR 2088Ca 0.16 -0.12 0.01 0.00 3.14 0.00 0.00 58.73 61.92 2npu h TYR 2088Cb 0.48 -0.07 -0.03 0.00 1.54 0.00 0.00 36.73 38.66 2npu h TYR 2088CO 0.03 0.77 0.39 0.52 -1.64 0.00 0.00 178.16 178.22 2npu h MET 2089N -0.17 0.76 0.00 1.82 2.86 0.41 1.55 114.93 122.17 2npu h MET 2089Ca 0.01 -0.05 -0.05 0.00 -2.06 0.00 0.00 59.70 57.55 2npu h MET 2089Cb 0.74 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 32.22 2npu h MET 2089CO 0.04 0.51 -0.41 -0.22 1.06 0.00 0.00 176.91 177.88 2npu h LYS 2090N 0.79 0.00 0.09 1.72 1.63 -1.04 -3.41 116.57 116.34 2npu h LYS 2090Ca 0.22 0.00 -0.00 0.00 -0.85 0.00 0.00 60.65 60.01 2npu h LYS 2090Cb -0.08 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.55 2npu h LYS 2090CO -0.05 0.41 -0.04 1.03 -3.45 0.00 0.00 179.45 177.35 2npu h SER 2091N -1.00 -0.10 0.00 4.20 0.87 0.17 -3.50 113.55 114.19 2npu h SER 2091Ca -0.07 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.49 2npu h SER 2091Cb 0.62 0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.60 2npu h SER 2091CO -0.04 -0.03 0.00 0.61 -0.53 0.00 0.00 176.83 176.83 2npu n GLY 2092N 0.33 0.17 3.64 5.77 0.00 0.53 -4.99 105.19 110.63 2npu n GLY 2092Ca -0.01 -0.74 -0.02 0.00 0.00 0.00 0.00 46.02 45.25 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 -1.11 0.26 1.61 2.47 -1.26 -5.03 114.94 111.88 2npu s ASN 2093Ca 0.00 1.56 -0.03 0.00 0.42 0.00 0.00 52.86 54.81 2npu s ASN 2093Cb 0.00 2.21 0.40 0.00 -1.45 0.00 0.00 41.25 42.40 2npu s ASN 2093CO 0.00 -0.22 1.85 1.62 -3.72 0.00 0.00 177.10 176.63 2npu h VAL 2094N 5.92 1.03 -0.60 -5.21 3.04 -1.98 -0.47 116.25 117.97 2npu h VAL 2094Ca -0.19 -0.35 0.12 0.00 -1.01 0.00 0.00 66.70 65.27 2npu h VAL 2094Cb 1.11 -0.09 -0.10 0.00 -2.01 0.00 0.00 31.29 30.20 2npu h VAL 2094CO 0.11 0.19 -0.01 0.50 -1.01 0.00 0.00 177.57 177.34 2npu h LYS 2095N 1.03 0.10 -0.46 4.17 3.11 -1.98 1.59 116.57 124.12 2npu h LYS 2095Ca 0.41 -0.01 -0.10 0.00 -2.81 0.00 0.00 60.65 58.15 2npu h LYS 2095Cb 0.23 -0.02 -0.02 0.00 -1.00 0.00 0.00 32.23 31.42 2npu h LYS 2095CO -0.19 0.07 -0.11 -0.44 -2.81 0.00 0.00 179.45 175.96 2npu h ASP 2096N 0.11 0.83 -0.42 4.20 3.32 -1.56 -1.04 116.42 121.85 2npu h ASP 2096Ca 0.31 -0.26 -0.04 0.00 0.02 0.00 0.00 57.03 57.07 2npu h ASP 2096Cb 0.50 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.81 2npu h ASP 2096CO -0.53 0.96 0.13 0.25 -1.72 0.00 0.00 179.24 178.33 2npu h LEU 2097N 0.75 0.62 -0.58 1.55 5.85 0.11 -0.92 115.31 122.69 2npu h LEU 2097Ca 0.12 -0.21 -0.01 0.00 0.84 0.00 0.00 57.88 58.63 2npu h LEU 2097Cb 0.62 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.46 2npu h LEU 2097CO 0.04 0.67 0.34 0.74 -0.34 0.00 0.00 178.44 179.89 2npu h THR 2098N 0.54 1.18 -0.73 1.05 2.02 0.23 -0.58 112.91 116.63 2npu h THR 2098Ca 0.14 -0.42 0.00 0.00 0.77 0.00 0.00 66.41 66.90 2npu h THR 2098Cb 0.27 0.40 -0.04 0.00 -1.74 0.00 0.00 68.15 67.05 2npu h THR 2098CO -0.00 0.19 0.47 1.56 0.37 0.00 0.00 175.52 178.11 2npu h GLN 2099N 0.79 0.97 -0.74 6.66 1.08 -0.92 0.27 115.11 123.21 2npu h GLN 2099Ca 0.21 -0.07 -0.04 0.00 -1.45 0.00 0.00 58.65 57.31 2npu h GLN 2099Cb 0.00 -0.21 -0.03 0.00 -0.05 0.00 0.00 27.48 27.18 2npu h GLN 2099CO -0.04 0.65 0.32 0.00 -0.95 0.00 0.00 178.83 178.81 2npu h ALA 2100N 1.26 1.16 -0.02 3.87 0.00 -0.69 0.22 119.26 125.05 2npu h ALA 2100Ca 0.27 -0.17 -0.10 0.00 0.00 0.00 0.00 54.91 54.90 2npu h ALA 2100Cb -0.10 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.39 2npu h ALA 2100CO -0.06 0.62 -0.46 -1.49 0.00 0.00 0.00 179.25 177.86 2npu h TRP 2101N 1.07 0.06 0.04 0.00 4.06 -0.22 -1.44 115.95 119.52 2npu h TRP 2101Ca 0.25 -0.02 -0.00 0.00 2.06 0.00 0.00 58.89 61.18 2npu h TRP 2101Cb 0.17 -0.01 0.00 0.00 -1.00 0.00 0.00 29.16 28.32 2npu h TRP 2101CO 0.02 0.50 -0.02 0.22 -3.56 0.00 0.00 178.44 175.60 2npu h ASP 2102N 0.04 -0.05 -0.22 -3.49 3.58 0.97 -1.22 116.42 116.03 2npu h ASP 2102Ca -0.00 -0.43 0.05 0.00 0.42 0.00 0.00 57.03 57.07 2npu h ASP 2102Cb 0.83 0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.85 2npu h ASP 2102CO 0.06 0.41 -0.08 -0.07 -2.88 0.00 0.00 179.24 176.68 2npu h LEU 2103N -0.52 -0.28 0.08 2.28 3.38 -0.49 -1.38 115.31 118.37 2npu h LEU 2103Ca -0.01 0.08 0.02 0.00 0.09 0.00 0.00 57.88 58.06 2npu h LEU 2103Cb 0.47 0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.35 2npu h LEU 2103CO 0.01 -0.11 -0.29 1.88 0.09 0.00 0.00 178.44 180.02 2npu h TYR 2104N -0.04 -0.79 -1.02 1.13 0.05 -1.27 -1.18 116.97 113.85 2npu h TYR 2104Ca 0.11 0.02 0.25 0.00 0.05 0.00 0.00 58.73 59.17 2npu h TYR 2104Cb 0.21 0.34 -0.11 0.00 1.01 0.00 0.00 36.73 38.18 2npu h TYR 2104CO -0.25 -0.39 0.64 -0.92 -1.05 0.00 0.00 178.16 176.18 2npu h TYR 2105N -0.49 0.82 -0.12 4.88 5.03 -0.78 1.33 116.97 127.64 2npu h TYR 2105Ca 0.04 0.03 -0.00 0.00 2.58 0.00 0.00 58.73 61.38 2npu h TYR 2105Cb 0.53 -0.24 -0.01 0.00 1.55 0.00 0.00 36.73 38.57 2npu h TYR 2105CO -0.28 0.08 0.06 0.45 -1.32 0.00 0.00 178.16 177.14 2npu h HIS 2106N 0.49 0.17 -0.01 -3.82 3.86 -0.13 1.58 115.15 117.29 2npu h HIS 2106Ca 0.61 -0.01 -0.01 0.00 -1.16 0.00 0.00 60.37 59.81 2npu h HIS 2106Cb 1.36 -0.05 -0.00 0.00 1.06 0.00 0.00 27.41 29.77 2npu h HIS 2106CO -0.00 0.22 -0.01 -0.39 0.86 0.00 0.00 177.93 178.61 2npu h VAL 2107N 0.07 1.38 -0.00 2.45 -1.51 0.12 -0.78 116.25 117.97 2npu h VAL 2107Ca 0.04 -1.14 -0.02 0.00 -1.23 0.00 0.00 66.70 64.35 2npu h VAL 2107Cb 0.11 2.12 -0.00 0.00 -2.13 0.00 0.00 31.29 31.39 2npu h VAL 2107CO -0.01 0.30 -0.10 -0.26 -1.23 0.00 0.00 177.57 176.27 2npu h PHE 2108N -0.43 0.01 -0.07 5.19 0.04 0.16 -1.58 116.94 120.27 2npu h PHE 2108Ca 0.00 -0.00 -0.22 0.00 2.80 0.00 0.00 57.97 60.55 2npu h PHE 2108Cb 0.49 -0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.65 2npu h PHE 2108CO 0.09 0.11 -0.85 -0.09 -0.60 0.00 0.00 178.31 176.97 2npu h ARG 2109N 0.01 0.55 0.12 1.51 2.43 0.24 -3.15 114.38 116.08 2npu h ARG 2109Ca 0.00 -0.51 -0.01 0.00 -0.81 0.00 0.00 59.98 58.66 2npu h ARG 2109Cb 0.18 0.12 0.00 0.00 -0.42 0.00 0.00 29.97 29.86 2npu h ARG 2109CO 0.01 1.13 -0.06 0.00 -1.51 0.00 0.00 179.97 179.55 2npu h ARG 2110N 0.35 -0.15 -1.08 0.20 2.47 -0.32 1.32 114.38 117.17 2npu h ARG 2110Ca -0.06 0.01 0.29 0.00 -1.26 0.00 0.00 59.98 58.96 2npu h ARG 2110Cb 1.46 0.03 -0.07 0.00 -1.65 0.00 0.00 29.97 29.74 2npu h ARG 2110CO 0.16 0.07 0.73 -0.84 0.56 0.00 0.00 179.97 180.64 2npu h ILE 2111N -0.35 0.48 0.00 2.04 3.07 -1.38 -0.87 117.51 120.49 2npu h ILE 2111Ca -0.02 -0.08 -0.14 0.00 1.55 0.00 0.00 64.86 66.18 2npu h ILE 2111Cb 0.29 0.24 -0.02 0.00 -0.27 0.00 0.00 36.82 37.06 2npu h ILE 2111CO 0.03 0.04 -0.75 0.77 -1.05 0.00 0.00 178.15 177.18 2npu h SER 2112N 0.22 0.00 -1.92 2.16 4.64 -1.39 -3.46 113.55 113.80 2npu h SER 2112Ca 0.57 -0.67 -0.64 0.00 -0.47 0.00 0.00 61.79 60.58 2npu h SER 2112Cb 1.80 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 63.94 2npu h SER 2112CO -0.18 1.27 0.65 1.17 -0.87 0.00 0.00 176.83 178.88 2npu n LYS 2113N -4.51 1.59 0.00 4.77 4.81 0.45 -5.11 118.16 120.17 2npu n LYS 2113Ca -0.23 0.58 0.00 0.00 -0.87 0.00 0.00 58.31 57.79 2npu n LYS 2113Cb 0.59 -2.28 0.00 0.00 0.02 0.00 0.00 35.03 33.35 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 1.17 0.00 0.00 177.40 179.51