#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 1.11 -1.51 3.17 0.28 -1.26 -5.11 120.64 117.32 2npu n GLU 2015Ca 0.00 -0.08 0.00 0.00 -0.16 0.00 0.00 57.16 56.92 2npu n GLU 2015Cb 0.00 -1.23 0.00 0.00 1.43 0.00 0.00 31.44 31.64 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 2npu n LEU 2016N -1.75 -1.97 -4.28 -1.84 4.77 -1.26 -4.91 117.00 105.77 2npu n LEU 2016Ca -0.01 2.85 -0.29 0.00 -0.03 0.00 0.00 56.01 58.53 2npu n LEU 2016Cb 0.28 -2.87 0.27 0.00 -2.33 0.00 0.00 43.42 38.78 2npu n LEU 2016CO 0.25 -0.02 0.34 0.00 -1.33 0.00 0.00 177.39 176.63 2npu n ILE 2017N -1.52 0.00 -3.71 -0.08 3.06 -1.26 -5.05 119.36 110.81 2npu n ILE 2017Ca 0.00 -0.17 -0.12 0.00 -2.50 0.00 0.00 62.75 59.95 2npu n ILE 2017Cb 0.17 -0.95 -0.13 0.00 0.54 0.00 0.00 39.64 39.27 2npu n ILE 2017CO 0.00 0.00 0.00 -0.60 -2.50 0.00 0.00 176.55 173.45 2npu s ARG 2018N -4.69 0.22 0.19 9.51 6.06 -1.26 -5.13 118.95 123.84 2npu s ARG 2018Ca 0.66 0.62 -0.29 0.00 -2.50 0.00 0.00 55.73 54.21 2npu s ARG 2018Cb -0.16 -0.08 -0.17 0.00 0.06 0.00 0.00 34.95 34.59 2npu s ARG 2018CO 0.58 -0.19 0.58 1.55 -2.50 0.00 0.00 175.30 175.32 2npu n VAL 2019N 4.49 1.84 0.02 7.11 3.14 -1.26 -4.86 118.33 128.81 2npu n VAL 2019Ca -0.21 -0.46 -0.19 0.00 -2.96 0.00 0.00 64.34 60.52 2npu n VAL 2019Cb 0.52 -0.02 -0.09 0.00 -1.06 0.00 0.00 33.84 33.19 2npu n VAL 2019CO 0.00 0.00 0.00 1.55 -6.46 0.00 0.00 176.83 171.92 2npu h PRO 2020N 1.19 0.73 -4.02 1.45 0.13 -2.01 -3.40 132.00 126.07 2npu h PRO 2020Ca -0.30 -0.72 -0.70 0.00 -0.87 0.00 0.00 66.00 63.42 2npu h PRO 2020Cb 1.44 0.19 -0.35 0.00 0.13 0.00 0.00 31.00 32.40 2npu h PRO 2020CO 0.58 1.30 -0.45 0.96 -0.23 0.00 0.00 178.00 180.16 2npu s ILE 2021N -3.48 3.53 0.13 -3.56 -5.25 -1.26 -4.87 121.20 106.44 2npu s ILE 2021Ca -0.10 -2.52 -0.20 0.00 -0.99 0.00 0.00 60.65 56.85 2npu s ILE 2021Cb 0.08 -3.36 0.07 0.00 2.95 0.00 0.00 42.46 42.20 2npu s ILE 2021CO 0.92 -0.79 0.93 -0.11 -1.79 0.00 0.00 174.94 174.10 2npu n LEU 2022N 4.03 0.00 -0.05 0.37 7.94 -1.26 -5.03 117.00 123.00 2npu n LEU 2022Ca 0.03 -1.12 -0.13 0.00 -1.11 0.00 0.00 56.01 53.67 2npu n LEU 2022Cb 0.39 2.31 -0.12 0.00 0.53 0.00 0.00 43.42 46.53 2npu n LEU 2022CO 0.34 -0.37 0.47 -0.50 -1.11 0.00 0.00 177.39 176.21 2npu h TRP 2023N 1.86 -0.00 -0.34 1.96 4.06 -1.95 -3.08 115.95 118.46 2npu h TRP 2023Ca -0.23 -0.00 0.10 0.00 2.06 0.00 0.00 58.89 60.82 2npu h TRP 2023Cb 1.04 0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 29.18 2npu h TRP 2023CO 0.00 0.81 0.68 0.45 -3.56 0.00 0.00 178.44 176.82 2npu h HIS 2024N -0.82 0.00 -0.11 0.49 3.86 -1.96 1.63 115.15 118.23 2npu h HIS 2024Ca -0.00 0.00 -0.19 0.00 -1.16 0.00 0.00 60.37 59.02 2npu h HIS 2024Cb 0.81 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.28 2npu h HIS 2024CO 0.21 0.00 -0.72 1.49 0.86 0.00 0.00 177.93 179.78 2npu h GLU 2025N 0.00 0.51 -0.07 2.45 4.57 -1.76 -1.21 114.58 119.07 2npu h GLU 2025Ca 0.16 -0.40 -0.15 0.00 -1.18 0.00 0.00 59.36 57.79 2npu h GLU 2025Cb 1.52 0.08 -0.01 0.00 -0.16 0.00 0.00 28.75 30.18 2npu h GLU 2025CO -0.00 1.03 -0.61 0.00 -1.18 0.00 0.00 179.01 178.25 2npu h MET 2026N 0.35 0.23 0.08 1.92 -0.00 0.23 -1.46 114.93 116.28 2npu h MET 2026Ca -0.03 -0.16 -0.00 0.00 -0.00 0.00 0.00 59.70 59.51 2npu h MET 2026Cb 1.30 0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.92 2npu h MET 2026CO 0.13 0.77 -0.04 -1.49 -0.00 0.00 0.00 176.91 176.28 2npu h TRP 2027N 0.17 -0.10 0.27 -0.10 4.06 -1.34 1.32 115.95 120.23 2npu h TRP 2027Ca -0.01 -0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.94 2npu h TRP 2027Cb 1.11 0.03 -0.04 0.00 -1.00 0.00 0.00 29.16 29.26 2npu h TRP 2027CO 0.02 0.43 -0.52 1.25 -3.56 0.00 0.00 178.44 176.05 2npu h HIS 2028N -0.70 -1.49 -0.06 0.49 -0.00 -1.22 0.32 115.15 112.49 2npu h HIS 2028Ca -0.01 0.03 -0.09 0.00 -0.00 0.00 0.00 60.37 60.30 2npu h HIS 2028Cb 0.56 0.62 -0.01 0.00 -0.00 0.00 0.00 27.41 28.58 2npu h HIS 2028CO 0.11 -0.63 -0.37 1.05 -0.00 0.00 0.00 177.93 178.09 2npu h GLU 2029N -0.85 0.12 0.30 5.26 4.11 -1.35 -0.82 114.58 121.34 2npu h GLU 2029Ca -0.03 -0.05 -0.01 0.00 0.07 0.00 0.00 59.36 59.34 2npu h GLU 2029Cb 0.81 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.05 2npu h GLU 2029CO -0.20 0.48 -0.17 0.78 0.07 0.00 0.00 179.01 179.96 2npu h GLY 2030N 1.15 -0.61 1.99 1.06 0.00 0.26 -1.54 103.07 105.38 2npu h GLY 2030Ca 0.01 0.25 -0.01 0.00 0.00 0.00 0.00 47.33 47.58 2npu h GLY 2030CO 0.05 -0.22 -0.05 1.41 0.00 0.00 0.00 176.54 177.73 2npu h LEU 2031N -0.44 0.02 -0.35 3.11 3.38 -0.45 -1.46 115.31 119.12 2npu h LEU 2031Ca -0.04 -0.00 0.07 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2031Cb 0.35 -0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.03 2npu h LEU 2031CO 0.05 0.07 -0.05 -0.08 0.09 0.00 0.00 178.44 178.53 2npu h GLU 2032N 0.02 0.04 -0.00 1.13 4.81 -0.86 1.89 114.58 121.60 2npu h GLU 2032Ca 0.00 -0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.23 2npu h GLU 2032Cb 0.11 -0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.48 2npu h GLU 2032CO 0.01 0.03 -0.00 1.49 -0.73 0.00 0.00 179.01 179.80 2npu h GLU 2033N 0.04 0.00 -0.40 1.92 4.81 -0.65 -1.82 114.58 118.49 2npu h GLU 2033Ca 0.17 -0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.46 2npu h GLU 2033Cb 0.25 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.57 2npu h GLU 2033CO -0.33 0.62 0.06 0.00 -0.73 0.00 0.00 179.01 178.64 2npu h ALA 2034N 0.38 0.42 -0.29 2.92 0.00 -1.00 -0.80 119.26 120.89 2npu h ALA 2034Ca -0.00 0.09 0.03 0.00 0.00 0.00 0.00 54.91 55.03 2npu h ALA 2034Cb 0.62 0.12 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 2npu h ALA 2034CO 0.00 -0.34 0.09 1.03 0.00 0.00 0.00 179.25 180.03 2npu h SER 2035N 0.19 0.09 -0.94 0.00 0.87 0.29 0.26 113.55 114.30 2npu h SER 2035Ca 0.19 0.03 0.16 0.00 -1.23 0.00 0.00 61.79 60.95 2npu h SER 2035Cb 0.24 0.03 -0.08 0.00 -0.44 0.00 0.00 62.40 62.15 2npu h SER 2035CO -0.26 0.08 0.60 -0.09 -0.53 0.00 0.00 176.83 176.63 2npu h ARG 2036N 0.21 0.69 -0.21 2.24 2.43 -0.40 1.69 114.38 121.03 2npu h ARG 2036Ca 0.13 -0.04 -0.16 0.00 -0.81 0.00 0.00 59.98 59.10 2npu h ARG 2036Cb 0.11 -0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 29.50 2npu h ARG 2036CO -0.14 0.46 -0.52 -0.07 -1.51 0.00 0.00 179.97 178.19 2npu h LEU 2037N 0.71 0.67 0.14 3.80 3.38 0.05 1.51 115.31 125.57 2npu h LEU 2037Ca 0.49 -0.34 -0.01 0.00 0.09 0.00 0.00 57.88 58.11 2npu h LEU 2037Cb 0.80 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 41.36 2npu h LEU 2037CO -0.25 1.06 -0.07 0.22 0.09 0.00 0.00 178.44 179.49 2npu h TYR 2038N 0.47 -0.17 -0.05 1.13 3.20 0.15 -0.32 116.97 121.38 2npu h TYR 2038Ca 0.02 -0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.81 2npu h TYR 2038Cb 1.06 0.06 0.00 0.00 1.54 0.00 0.00 36.73 39.39 2npu h TYR 2038CO 0.05 0.25 -0.25 0.74 -1.64 0.00 0.00 178.16 177.30 2npu h PHE 2039N -0.93 0.35 0.41 -3.82 -1.00 0.22 -3.35 116.94 108.83 2npu h PHE 2039Ca -0.02 -0.16 -0.02 0.00 2.81 0.00 0.00 57.97 60.59 2npu h PHE 2039Cb 0.49 -0.05 0.00 0.00 3.61 0.00 0.00 35.95 40.00 2npu h PHE 2039CO 0.09 0.88 -0.20 0.78 -1.61 0.00 0.00 178.31 178.25 2npu h GLY 2040N -0.28 -0.57 0.00 -1.45 0.00 0.20 -3.47 103.07 97.51 2npu h GLY 2040Ca -0.02 0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.52 2npu h GLY 2040CO 0.05 -0.21 0.00 -2.21 0.00 0.00 0.00 176.54 174.18 2npu n GLU 2041N -5.21 3.90 0.00 4.80 2.13 -0.16 -4.99 120.64 121.10 2npu n GLU 2041Ca -0.10 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.72 2npu n GLU 2041Cb 0.29 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.00 2npu n GLU 2041CO 0.00 0.00 0.00 2.89 -0.41 0.00 0.00 177.13 179.61 2npu n ARG 2042N 0.00 0.54 -2.24 5.31 0.00 -1.00 -4.17 116.66 115.10 2npu n ARG 2042Ca 0.00 -0.61 -0.33 0.00 -0.00 0.00 0.00 57.85 56.92 2npu n ARG 2042Cb 0.00 -0.68 -0.04 0.00 -0.00 0.00 0.00 32.46 31.74 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 -0.22 5.64 0.17 2.89 0.01 -1.24 -4.72 114.94 117.48 2npu s ASN 2043Ca 0.00 -1.44 0.13 0.00 -0.71 0.00 0.00 52.86 50.84 2npu s ASN 2043Cb 0.00 -2.57 0.69 0.00 0.41 0.00 0.00 41.25 39.77 2npu s ASN 2043CO 0.00 -2.36 1.41 0.52 -1.51 0.00 0.00 177.10 175.16 2npu n VAL 2044N 7.42 1.36 -0.05 1.60 0.31 -1.26 -0.99 118.33 126.71 2npu n VAL 2044Ca 0.42 0.56 -0.16 0.00 -0.01 0.00 0.00 64.34 65.16 2npu n VAL 2044Cb 0.47 -1.54 -0.06 0.00 -0.91 0.00 0.00 33.84 31.81 2npu n VAL 2044CO 0.00 0.00 0.00 0.07 -1.32 0.00 0.00 176.83 175.58 2npu h LYS 2045N 0.00 0.77 0.29 5.55 -0.00 -1.98 -2.27 116.57 118.94 2npu h LYS 2045Ca 0.00 -0.55 0.00 0.00 -0.00 0.00 0.00 60.65 60.11 2npu h LYS 2045Cb 0.06 0.09 -0.03 0.00 -0.00 0.00 0.00 32.23 32.34 2npu h LYS 2045CO 0.00 1.17 -0.40 0.78 -0.00 0.00 0.00 179.45 181.00 2npu h GLY 2046N 0.51 -0.89 0.68 0.07 0.00 -1.46 1.00 103.07 102.99 2npu h GLY 2046Ca -0.01 0.47 0.03 0.00 0.00 0.00 0.00 47.33 47.82 2npu h GLY 2046CO 0.13 -0.30 0.01 0.00 0.00 0.00 0.00 176.54 176.37 2npu h MET 2047N -0.74 0.07 -0.45 4.80 -0.00 -1.62 0.13 114.93 117.12 2npu h MET 2047Ca -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 59.70 59.67 2npu h MET 2047Cb 0.70 -0.02 -0.02 0.00 -0.00 0.00 0.00 31.60 32.26 2npu h MET 2047CO -0.13 0.05 0.20 0.74 -0.00 0.00 0.00 176.91 177.77 2npu h PHE 2048N 0.08 0.62 0.00 -0.10 0.04 -1.11 0.27 116.94 116.73 2npu h PHE 2048Ca 0.10 -0.02 0.00 0.00 2.80 0.00 0.00 57.97 60.85 2npu h PHE 2048Cb 0.12 -0.20 0.00 0.00 2.20 0.00 0.00 35.95 38.08 2npu h PHE 2048CO -0.18 0.47 0.00 0.39 -0.60 0.00 0.00 178.31 178.39 2npu n GLU 2049N -4.38 0.23 0.03 1.51 -0.58 0.34 -0.16 120.64 117.63 2npu n GLU 2049Ca 0.03 0.27 -0.22 0.00 -0.42 0.00 0.00 57.16 56.82 2npu n GLU 2049Cb 0.13 -1.81 -0.14 0.00 -0.57 0.00 0.00 31.44 29.05 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 2npu h VAL 2050N 0.00 1.02 0.08 2.62 2.07 0.12 -3.34 116.25 118.82 2npu h VAL 2050Ca 0.00 -2.44 -0.19 0.00 0.82 0.00 0.00 66.70 64.89 2npu h VAL 2050Cb 0.61 2.75 0.02 0.00 -1.52 0.00 0.00 31.29 33.16 2npu h VAL 2050CO 0.00 0.76 -0.78 -0.07 0.02 0.00 0.00 177.57 177.49 2npu h LEU 2051N -0.16 0.55 -0.86 2.57 3.38 -1.13 -2.52 115.31 117.14 2npu h LEU 2051Ca -0.31 -0.86 0.14 0.00 0.09 0.00 0.00 57.88 56.94 2npu h LEU 2051Cb 1.87 -0.17 -0.14 0.00 0.09 0.00 0.00 40.66 42.31 2npu h LEU 2051CO 0.10 1.35 -0.30 -0.62 0.09 0.00 0.00 178.44 179.07 2npu n GLU 2052N -4.12 -0.17 -0.03 1.13 -0.58 0.77 0.21 120.64 117.85 2npu n GLU 2052Ca -0.12 1.32 -0.13 0.00 -0.42 0.00 0.00 57.16 57.81 2npu n GLU 2052Cb 0.78 -1.97 -0.10 0.00 -0.57 0.00 0.00 31.44 29.58 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 -0.04 -0.36 3.49 0.13 -1.68 -0.51 132.00 133.03 2npu h PRO 2053Ca 0.33 0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.53 2npu h PRO 2053Cb 0.54 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.60 2npu h PRO 2053CO -0.86 0.64 -0.38 -0.07 -0.23 0.00 0.00 178.00 177.10 2npu h LEU 2054N -0.79 -1.26 -0.14 1.56 4.07 -0.52 2.11 115.31 120.35 2npu h LEU 2054Ca -0.00 0.20 -0.00 0.00 0.08 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.69 0.56 -0.01 0.00 1.08 0.00 0.00 40.66 42.99 2npu h LEU 2054CO 0.01 -0.36 0.07 0.45 -1.08 0.00 0.00 178.44 177.53 2npu h HIS 2055N -0.32 0.19 -0.26 1.13 3.86 0.24 -2.15 115.15 117.84 2npu h HIS 2055Ca 0.14 -0.01 0.06 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.57 -0.06 -0.06 0.00 1.06 0.00 0.00 27.41 28.92 2npu h HIS 2055CO -0.56 0.23 -0.11 0.00 0.86 0.00 0.00 177.93 178.34 2npu h ALA 2056N 0.95 0.11 -0.97 2.45 0.00 0.27 0.23 119.26 122.30 2npu h ALA 2056Ca 0.05 0.10 0.20 0.00 0.00 0.00 0.00 54.91 55.26 2npu h ALA 2056Cb 0.10 0.27 -0.09 0.00 0.00 0.00 0.00 17.79 18.08 2npu h ALA 2056CO -0.01 -0.51 0.62 0.00 0.00 0.00 0.00 179.25 179.34 2npu h MET 2057N -0.07 0.58 -0.55 0.00 3.00 0.37 0.16 114.93 118.41 2npu h MET 2057Ca 0.13 -0.03 -0.10 0.00 0.00 0.00 0.00 59.70 59.70 2npu h MET 2057Cb 0.27 -0.13 -0.02 0.00 0.00 0.00 0.00 31.60 31.72 2npu h MET 2057CO -0.30 0.38 -0.04 0.52 0.00 0.00 0.00 176.91 177.47 2npu h MET 2058N 0.60 1.00 0.41 -0.10 2.86 -0.33 1.87 114.93 121.23 2npu h MET 2058Ca 0.54 -0.34 -0.02 0.00 -2.06 0.00 0.00 59.70 57.82 2npu h MET 2058Cb 1.06 -0.08 0.00 0.00 0.06 0.00 0.00 31.60 32.64 2npu h MET 2058CO -0.29 1.02 -0.20 0.93 1.06 0.00 0.00 176.91 179.43 2npu h GLU 2059N 0.89 -0.53 -0.60 1.72 4.39 0.27 -1.67 114.58 119.04 2npu h GLU 2059Ca 0.15 0.04 -0.09 0.00 0.34 0.00 0.00 59.36 59.80 2npu h GLU 2059Cb 0.59 0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.34 2npu h GLU 2059CO 0.04 -0.35 0.03 0.07 -1.16 0.00 0.00 179.01 177.63 2npu h ARG 2060N -0.72 1.02 -3.19 2.33 0.11 -1.09 -3.33 114.38 109.50 2npu h ARG 2060Ca -0.06 -0.30 -0.64 0.00 0.10 0.00 0.00 59.98 59.08 2npu h ARG 2060Cb 0.42 -0.11 -0.40 0.00 1.11 0.00 0.00 29.97 30.99 2npu h ARG 2060CO 0.09 0.98 -0.46 0.20 0.10 0.00 0.00 179.97 180.88 2npu s GLY 2061N -3.60 2.90 0.00 0.08 0.00 0.63 -4.99 107.32 102.35 2npu s GLY 2061Ca -0.11 -3.76 0.00 0.00 0.00 0.00 0.00 44.72 40.85 2npu s GLY 2061CO 0.85 1.10 0.00 -1.55 0.00 0.00 0.00 173.10 173.49 2npu n PRO 2062N 2.23 0.00 0.00 2.90 -0.04 -0.63 -3.68 135.00 135.78 2npu n PRO 2062Ca 0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.64 2npu n PRO 2062Cb 0.35 -0.07 0.00 0.00 -0.04 0.00 0.00 33.50 33.74 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 0.00 0.00 -3.84 0.54 1.13 -1.26 -4.94 117.38 109.01 2npu n GLN 2063Ca 0.00 0.00 -0.09 0.00 -1.94 0.00 0.00 57.00 54.97 2npu n GLN 2063Cb 0.00 0.00 -0.04 0.00 0.11 0.00 0.00 30.24 30.31 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 0.00 0.01 0.57 5.09 -1.32 -1.26 -4.95 115.64 113.78 2npu s THR 2064Ca 0.00 -1.01 0.34 0.00 -1.21 0.00 0.00 61.69 59.81 2npu s THR 2064Cb 0.00 -1.83 0.49 0.00 -1.51 0.00 0.00 72.50 69.65 2npu s THR 2064CO 0.00 -0.07 1.71 0.25 -2.21 0.00 0.00 174.62 174.31 2npu h LEU 2065N 2.18 0.00 -0.10 9.08 7.12 -2.02 2.06 115.31 133.64 2npu h LEU 2065Ca -0.26 0.00 -0.20 0.00 0.13 0.00 0.00 57.88 57.55 2npu h LEU 2065Cb 1.26 0.00 0.01 0.00 -0.53 0.00 0.00 40.66 41.40 2npu h LEU 2065CO 0.34 0.00 -0.73 0.50 -0.13 0.00 0.00 178.44 178.43 2npu h LYS 2066N 0.00 0.66 0.00 1.25 3.64 -2.03 -3.14 116.57 116.95 2npu h LYS 2066Ca 0.48 -0.58 0.00 0.00 -1.27 0.00 0.00 60.65 59.28 2npu h LYS 2066Cb 2.22 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 34.17 2npu h LYS 2066CO -0.01 1.20 -0.19 1.49 -2.27 0.00 0.00 179.45 179.67 2npu h GLU 2067N 0.32 0.00 -0.24 1.90 4.57 0.17 -3.23 114.58 118.07 2npu h GLU 2067Ca -0.06 0.00 0.07 0.00 -1.18 0.00 0.00 59.36 58.19 2npu h GLU 2067Cb 1.37 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.95 2npu h GLU 2067CO 0.15 0.00 0.22 1.15 -1.18 0.00 0.00 179.01 179.35 2npu h THR 2068N 0.00 0.61 0.12 0.32 2.02 0.26 0.11 112.91 116.36 2npu h THR 2068Ca 0.00 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.17 2npu h THR 2068Cb 0.98 0.84 0.00 0.00 -1.74 0.00 0.00 68.15 68.23 2npu h THR 2068CO 0.00 0.00 -0.06 -1.28 0.37 0.00 0.00 175.52 174.55 2npu h SER 2069N 0.00 -0.14 0.31 4.18 0.87 -1.65 -1.81 113.55 115.31 2npu h SER 2069Ca 0.12 -0.34 -0.02 0.00 -1.23 0.00 0.00 61.79 60.32 2npu h SER 2069Cb 0.55 0.04 0.00 0.00 -0.44 0.00 0.00 62.40 62.55 2npu h SER 2069CO -0.00 0.29 -0.15 0.15 -0.53 0.00 0.00 176.83 176.59 2npu h PHE 2070N -0.60 -0.39 -0.99 2.24 3.04 -1.47 0.90 116.94 119.67 2npu h PHE 2070Ca -0.02 -0.01 0.24 0.00 3.98 0.00 0.00 57.97 62.17 2npu h PHE 2070Cb 0.47 0.13 -0.08 0.00 2.56 0.00 0.00 35.95 39.03 2npu h PHE 2070CO 0.06 -0.12 0.65 -0.97 -2.02 0.00 0.00 178.31 175.91 2npu h ASN 2071N -0.62 0.39 0.02 0.41 -0.73 -0.92 0.16 115.58 114.29 2npu h ASN 2071Ca -0.04 0.06 -0.00 0.00 1.87 0.00 0.00 56.30 58.18 2npu h ASN 2071Cb 0.44 -0.01 0.00 0.00 0.27 0.00 0.00 38.32 39.02 2npu h ASN 2071CO 0.07 0.11 -0.01 1.56 -0.37 0.00 0.00 177.43 178.80 2npu h GLN 2072N 0.37 -0.02 -0.97 6.67 4.20 -0.95 1.75 115.11 126.14 2npu h GLN 2072Ca 0.53 0.00 0.32 0.00 0.06 0.00 0.00 58.65 59.56 2npu h GLN 2072Cb 1.41 0.01 -0.16 0.00 0.30 0.00 0.00 27.48 29.04 2npu h GLN 2072CO -0.22 0.45 0.42 0.00 -0.67 0.00 0.00 178.83 178.81 2npu h ALA 2073N -0.51 1.76 0.02 3.87 0.00 0.18 0.17 119.26 124.76 2npu h ALA 2073Ca -0.00 0.23 -0.34 0.00 0.00 0.00 0.00 54.91 54.80 2npu h ALA 2073Cb 0.48 0.29 -0.05 0.00 0.00 0.00 0.00 17.79 18.51 2npu h ALA 2073CO 0.00 -0.64 -2.03 0.66 0.00 0.00 0.00 179.25 177.24 2npu n TYR 2074N -5.19 0.66 -0.13 0.00 4.02 0.46 -4.13 117.16 112.85 2npu n TYR 2074Ca 0.30 0.21 0.27 0.00 -0.01 0.00 0.00 57.90 58.66 2npu n TYR 2074Cb 0.96 -1.11 0.60 0.00 -0.02 0.00 0.00 39.34 39.77 2npu n TYR 2074CO 0.00 0.00 0.00 0.78 -1.01 0.00 0.00 176.86 176.63 2npu h GLY 2075N 3.05 0.00 1.52 2.72 0.00 0.57 1.80 103.07 112.74 2npu h GLY 2075Ca -0.41 0.00 -0.29 0.00 0.00 0.00 0.00 47.33 46.63 2npu h GLY 2075CO 0.05 0.00 -1.32 -0.09 0.00 0.00 0.00 176.54 175.18 2npu h ARG 2076N 0.00 0.28 0.64 4.80 2.43 -1.53 -2.53 114.38 118.47 2npu h ARG 2076Ca 0.41 -0.49 -0.03 0.00 -0.81 0.00 0.00 59.98 59.06 2npu h ARG 2076Cb 2.23 0.18 0.01 0.00 -0.42 0.00 0.00 29.97 31.97 2npu h ARG 2076CO -0.00 1.21 -0.31 -0.44 -1.51 0.00 0.00 179.97 178.92 2npu h ASP 2077N 0.08 -0.73 -0.66 -3.80 3.32 0.25 -1.76 116.42 113.12 2npu h ASP 2077Ca -0.17 0.03 0.12 0.00 0.02 0.00 0.00 57.03 57.03 2npu h ASP 2077Cb 2.00 0.19 -0.09 0.00 0.22 0.00 0.00 39.33 41.65 2npu h ASP 2077CO 0.20 -0.35 0.22 -0.07 -1.72 0.00 0.00 179.24 177.52 2npu h LEU 2078N -1.20 0.17 -0.39 1.55 -0.00 -1.32 0.11 115.31 114.24 2npu h LEU 2078Ca -0.09 0.10 0.08 0.00 -0.00 0.00 0.00 57.88 57.97 2npu h LEU 2078Cb 0.66 0.10 -0.08 0.00 -0.00 0.00 0.00 40.66 41.34 2npu h LEU 2078CO 0.14 0.08 -0.13 0.24 -0.00 0.00 0.00 178.44 178.78 2npu h MET 2079N 0.38 -0.04 0.59 1.13 2.86 -1.43 1.69 114.93 120.10 2npu h MET 2079Ca 0.35 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.96 2npu h MET 2079Cb 0.50 0.01 0.01 0.00 0.06 0.00 0.00 31.60 32.18 2npu h MET 2079CO -0.38 -0.03 -0.28 1.49 1.06 0.00 0.00 176.91 178.78 2npu h GLU 2080N -0.04 -0.76 -0.96 1.72 4.81 -0.24 -1.79 114.58 117.31 2npu h GLU 2080Ca 0.19 0.05 0.12 0.00 -0.13 0.00 0.00 59.36 59.59 2npu h GLU 2080Cb 0.33 0.17 -0.08 0.00 0.63 0.00 0.00 28.75 29.80 2npu h GLU 2080CO -0.42 -0.46 0.58 0.00 -0.73 0.00 0.00 179.01 177.98 2npu h ALA 2081N -0.61 1.44 -0.63 2.92 0.00 -0.47 0.13 119.26 122.04 2npu h ALA 2081Ca -0.08 0.03 0.08 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2081Cb 0.65 -0.17 -0.06 0.00 0.00 0.00 0.00 17.79 18.21 2npu h ALA 2081CO 0.13 0.16 0.30 0.37 0.00 0.00 0.00 179.25 180.21 2npu h GLN 2082N 0.91 0.52 -0.26 0.00 5.75 0.27 0.77 115.11 123.09 2npu h GLN 2082Ca 0.48 -0.03 -0.06 0.00 -0.15 0.00 0.00 58.65 58.89 2npu h GLN 2082Cb 0.50 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 28.92 2npu h GLN 2082CO -0.28 0.35 -0.09 1.49 -2.65 0.00 0.00 178.83 177.65 2npu h GLU 2083N 0.54 0.41 -0.29 1.69 4.81 -0.12 -1.33 114.58 120.28 2npu h GLU 2083Ca 0.30 -0.10 -0.09 0.00 -0.13 0.00 0.00 59.36 59.34 2npu h GLU 2083Cb 0.29 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.61 2npu h GLU 2083CO -0.24 0.51 -0.20 -1.49 -0.73 0.00 0.00 179.01 176.86 2npu h TRP 2084N 0.39 0.60 0.17 0.92 4.06 0.07 -0.83 115.95 121.32 2npu h TRP 2084Ca 0.08 -0.12 -0.01 0.00 2.06 0.00 0.00 58.89 60.90 2npu h TRP 2084Cb 0.40 -0.15 0.00 0.00 -1.00 0.00 0.00 29.16 28.41 2npu h TRP 2084CO 0.01 0.71 -0.08 0.00 -3.56 0.00 0.00 178.44 175.52 2npu h ARG 2086N -0.48 0.92 -0.12 0.00 -0.00 -1.05 1.41 114.38 115.05 2npu h ARG 2086Ca -0.02 -0.06 -0.09 0.00 -0.50 0.00 0.00 59.98 59.32 2npu h ARG 2086Cb 0.37 -0.21 -0.01 0.00 0.00 0.00 0.00 29.97 30.12 2npu h ARG 2086CO 0.04 0.61 -0.31 -0.22 0.00 0.00 0.00 179.97 180.09 2npu h LYS 2087N 0.95 0.24 0.04 0.04 3.64 -0.90 -1.04 116.57 119.54 2npu h LYS 2087Ca 0.50 -0.09 -0.07 0.00 -1.27 0.00 0.00 60.65 59.73 2npu h LYS 2087Cb 0.54 -0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.35 2npu h LYS 2087CO -0.28 0.53 -0.29 -0.92 -2.27 0.00 0.00 179.45 176.22 2npu h TYR 2088N 0.21 0.21 -0.59 1.91 3.20 0.16 0.44 116.97 122.51 2npu h TYR 2088Ca 0.03 -0.14 0.05 0.00 3.14 0.00 0.00 58.73 61.81 2npu h TYR 2088Cb 0.66 -0.01 -0.03 0.00 1.54 0.00 0.00 36.73 38.88 2npu h TYR 2088CO 0.01 1.07 0.39 0.52 -1.64 0.00 0.00 178.16 178.51 2npu h MET 2089N -0.70 0.58 0.00 1.82 2.86 0.18 1.87 114.93 121.53 2npu h MET 2089Ca -0.05 -0.04 -0.07 0.00 -2.06 0.00 0.00 59.70 57.49 2npu h MET 2089Cb 1.18 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 32.70 2npu h MET 2089CO 0.05 0.39 -0.58 -0.22 1.06 0.00 0.00 176.91 177.61 2npu h LYS 2090N 0.60 0.00 0.11 1.72 3.11 -1.27 -3.42 116.57 117.42 2npu h LYS 2090Ca 0.25 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 58.09 2npu h LYS 2090Cb 0.23 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.47 2npu h LYS 2090CO -0.07 0.39 -0.05 1.03 -2.81 0.00 0.00 179.45 177.93 2npu h SER 2091N -1.00 -0.13 -0.06 4.20 0.87 -0.03 -3.50 113.55 113.90 2npu h SER 2091Ca -0.10 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.46 2npu h SER 2091Cb 0.70 0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.69 2npu h SER 2091CO -0.06 0.00 0.00 0.61 -0.53 0.00 0.00 176.83 176.85 2npu n GLY 2092N 0.76 -0.11 3.11 5.77 0.00 0.63 -4.98 105.19 110.38 2npu n GLY 2092Ca -0.02 -0.71 -0.12 0.00 0.00 0.00 0.00 46.02 45.17 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 -0.11 0.20 1.61 2.47 -1.26 -5.03 114.94 112.82 2npu s ASN 2093Ca 0.00 0.68 -0.11 0.00 0.42 0.00 0.00 52.86 53.85 2npu s ASN 2093Cb 0.00 0.70 0.13 0.00 -1.45 0.00 0.00 41.25 40.64 2npu s ASN 2093CO 0.00 -0.20 1.86 1.62 -3.72 0.00 0.00 177.10 176.65 2npu h VAL 2094N 5.99 1.19 -0.55 -5.21 3.04 -1.97 0.13 116.25 118.86 2npu h VAL 2094Ca -0.28 -0.38 0.10 0.00 -1.01 0.00 0.00 66.70 65.13 2npu h VAL 2094Cb 1.14 0.18 -0.08 0.00 -2.01 0.00 0.00 31.29 30.52 2npu h VAL 2094CO 0.24 0.19 0.11 0.50 -1.01 0.00 0.00 177.57 177.61 2npu h LYS 2095N 0.96 0.24 -0.53 4.17 3.64 -1.98 1.43 116.57 124.49 2npu h LYS 2095Ca 0.26 -0.01 -0.10 0.00 -1.27 0.00 0.00 60.65 59.53 2npu h LYS 2095Cb -0.07 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 31.67 2npu h LYS 2095CO -0.05 0.16 -0.04 0.22 -2.27 0.00 0.00 179.45 177.47 2npu h ASP 2096N 0.25 0.96 -0.38 4.20 3.58 -1.76 -1.15 116.42 122.12 2npu h ASP 2096Ca 0.28 -0.33 -0.01 0.00 0.42 0.00 0.00 57.03 57.40 2npu h ASP 2096Cb 0.40 -0.26 -0.02 0.00 1.72 0.00 0.00 39.33 41.17 2npu h ASP 2096CO -0.37 1.05 0.19 0.25 -2.88 0.00 0.00 179.24 177.49 2npu h LEU 2097N 0.84 0.50 -0.24 2.28 5.85 0.12 -1.14 115.31 123.52 2npu h LEU 2097Ca 0.15 -0.12 0.02 0.00 0.84 0.00 0.00 57.88 58.77 2npu h LEU 2097Cb 0.59 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 41.47 2npu h LEU 2097CO 0.04 0.47 0.09 0.74 -0.34 0.00 0.00 178.44 179.44 2npu h THR 2098N 0.48 0.95 -0.53 1.05 2.02 0.21 -1.15 112.91 115.95 2npu h THR 2098Ca 0.13 -0.07 0.07 0.00 0.77 0.00 0.00 66.41 67.31 2npu h THR 2098Cb 0.10 0.73 -0.06 0.00 -1.74 0.00 0.00 68.15 67.18 2npu h THR 2098CO -0.02 0.04 0.22 1.56 0.37 0.00 0.00 175.52 177.69 2npu h GLN 2099N 0.21 0.40 -0.77 6.66 4.20 -0.94 0.27 115.11 125.15 2npu h GLN 2099Ca 0.10 -0.02 0.06 0.00 0.06 0.00 0.00 58.65 58.85 2npu h GLN 2099Cb 0.06 -0.09 -0.06 0.00 0.30 0.00 0.00 27.48 27.69 2npu h GLN 2099CO -0.10 0.27 0.45 0.00 -0.67 0.00 0.00 178.83 178.78 2npu h ALA 2100N 1.34 1.04 0.00 3.87 0.00 -0.67 0.29 119.26 125.14 2npu h ALA 2100Ca 0.25 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.10 2npu h ALA 2100Cb 0.25 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2npu h ALA 2100CO -0.23 0.16 -0.33 2.35 0.00 0.00 0.00 179.25 181.20 2npu h TRP 2101N 0.82 0.00 0.07 0.00 7.01 0.08 -1.79 115.95 122.14 2npu h TRP 2101Ca 0.34 0.00 -0.00 0.00 2.11 0.00 0.00 58.89 61.34 2npu h TRP 2101Cb 0.19 0.00 0.00 0.00 -2.10 0.00 0.00 29.16 27.25 2npu h TRP 2101CO -0.06 0.33 -0.03 0.22 -2.79 0.00 0.00 178.44 176.11 2npu h ASP 2102N 0.00 -0.08 0.23 2.65 1.82 0.30 0.80 116.42 122.14 2npu h ASP 2102Ca -0.00 -0.09 -0.01 0.00 -0.39 0.00 0.00 57.03 56.54 2npu h ASP 2102Cb 0.60 0.02 -0.00 0.00 0.68 0.00 0.00 39.33 40.62 2npu h ASP 2102CO 0.04 0.04 -0.14 -0.07 -1.61 0.00 0.00 179.24 177.51 2npu h LEU 2103N -0.19 -0.34 -0.02 2.28 3.38 -0.85 -1.79 115.31 117.78 2npu h LEU 2103Ca -0.01 0.02 0.02 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2103Cb 0.16 0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 2npu h LEU 2103CO 0.02 -0.22 -0.12 1.88 0.09 0.00 0.00 178.44 180.08 2npu h TYR 2104N -0.35 -0.30 -0.80 1.13 0.05 -1.21 -1.71 116.97 113.78 2npu h TYR 2104Ca -0.02 0.01 0.19 0.00 0.05 0.00 0.00 58.73 58.96 2npu h TYR 2104Cb 0.29 0.14 -0.13 0.00 1.01 0.00 0.00 36.73 38.04 2npu h TYR 2104CO -0.08 -0.18 0.17 -0.92 -1.05 0.00 0.00 178.16 176.10 2npu h TYR 2105N -0.19 0.25 -0.62 4.88 3.20 0.80 0.62 116.97 125.90 2npu h TYR 2105Ca 0.05 0.05 -0.01 0.00 3.14 0.00 0.00 58.73 61.96 2npu h TYR 2105Cb 0.26 0.02 -0.03 0.00 1.54 0.00 0.00 36.73 38.51 2npu h TYR 2105CO -0.19 -0.16 0.34 0.45 -1.64 0.00 0.00 178.16 176.97 2npu h HIS 2106N 0.22 0.85 0.73 -3.82 3.86 -0.73 1.73 115.15 118.00 2npu h HIS 2106Ca 0.47 -0.02 -0.04 0.00 -1.16 0.00 0.00 60.37 59.62 2npu h HIS 2106Cb 0.86 -0.27 0.01 0.00 1.06 0.00 0.00 27.41 29.06 2npu h HIS 2106CO -0.29 0.61 -0.35 0.28 0.86 0.00 0.00 177.93 179.04 2npu h VAL 2107N 0.85 0.19 0.00 2.45 2.07 0.54 1.07 116.25 123.42 2npu h VAL 2107Ca 0.22 -0.16 -0.03 0.00 0.82 0.00 0.00 66.70 67.55 2npu h VAL 2107Cb 0.04 0.23 -0.00 0.00 -1.52 0.00 0.00 31.29 30.03 2npu h VAL 2107CO -0.04 0.01 -0.13 -0.26 0.02 0.00 0.00 177.57 177.17 2npu h PHE 2108N -1.11 0.00 0.05 1.57 -1.00 0.13 -1.49 116.94 115.08 2npu h PHE 2108Ca -0.10 0.00 -0.19 0.00 2.81 0.00 0.00 57.97 60.49 2npu h PHE 2108Cb 0.78 0.00 0.02 0.00 3.61 0.00 0.00 35.95 40.35 2npu h PHE 2108CO -0.01 0.13 -0.76 -0.09 -1.61 0.00 0.00 178.31 175.98 2npu h ARG 2109N 0.00 0.43 0.22 1.51 2.43 0.29 -3.28 114.38 115.98 2npu h ARG 2109Ca -0.00 -0.52 -0.01 0.00 -0.81 0.00 0.00 59.98 58.63 2npu h ARG 2109Cb 0.30 0.16 0.00 0.00 -0.42 0.00 0.00 29.97 30.02 2npu h ARG 2109CO 0.02 1.18 -0.10 -0.09 -1.51 0.00 0.00 179.97 179.47 2npu h ARG 2110N -0.09 -0.28 -1.50 0.20 9.65 0.16 0.12 114.38 122.63 2npu h ARG 2110Ca -0.11 0.02 0.44 0.00 -1.10 0.00 0.00 59.98 59.23 2npu h ARG 2110Cb 1.49 0.06 -0.08 0.00 -1.39 0.00 0.00 29.97 30.05 2npu h ARG 2110CO 0.15 -0.17 1.06 -0.84 2.80 0.00 0.00 179.97 182.96 2npu h ILE 2111N -0.31 0.21 0.00 1.20 3.07 -1.39 0.42 117.51 120.70 2npu h ILE 2111Ca -0.03 -0.02 -0.08 0.00 1.55 0.00 0.00 64.86 66.28 2npu h ILE 2111Cb 0.24 0.16 -0.01 0.00 -0.27 0.00 0.00 36.82 36.94 2npu h ILE 2111CO 0.05 0.01 -0.44 0.28 -1.05 0.00 0.00 178.15 177.00 2npu h SER 2112N 0.04 0.00 -1.70 2.16 0.02 -1.34 -3.45 113.55 109.29 2npu h SER 2112Ca 0.76 -0.82 -0.70 0.00 -0.84 0.00 0.00 61.79 60.19 2npu h SER 2112Cb 2.84 0.00 0.02 0.00 0.14 0.00 0.00 62.40 65.40 2npu h SER 2112CO -0.11 1.17 0.93 0.29 -1.14 0.00 0.00 176.83 177.97 2npu n LYS 2113N -4.55 1.45 0.00 3.45 4.76 0.15 -5.08 118.16 118.33 2npu n LYS 2113Ca -0.18 0.53 0.00 0.00 -2.87 0.00 0.00 58.31 55.79 2npu n LYS 2113Cb 0.55 -2.26 0.00 0.00 -1.84 0.00 0.00 35.03 31.48 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97