#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 3.91 -1.15 0.03 0.00 -1.26 -5.12 120.64 117.05 2npu n GLU 2015Ca 0.00 -0.20 0.14 0.00 0.00 0.00 0.00 57.16 57.10 2npu n GLU 2015Cb 0.00 -0.71 -0.07 0.00 0.00 0.00 0.00 31.44 30.67 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.13 178.41 2npu n LEU 2016N -0.62 -0.78 -4.35 -1.84 7.99 -1.26 -4.78 117.00 111.37 2npu n LEU 2016Ca 0.00 1.80 -0.42 0.00 -0.01 0.00 0.00 56.01 57.38 2npu n LEU 2016Cb 0.01 -2.96 -0.00 0.00 -0.11 0.00 0.00 43.42 40.35 2npu n LEU 2016CO 0.01 -1.99 -0.28 0.00 -1.51 0.00 0.00 177.39 173.62 2npu n ILE 2017N -3.90 1.04 -3.98 -0.08 3.06 -1.26 -4.96 119.36 109.29 2npu n ILE 2017Ca -0.06 -0.50 -0.26 0.00 -2.50 0.00 0.00 62.75 59.43 2npu n ILE 2017Cb 0.54 -0.13 -0.17 0.00 0.54 0.00 0.00 39.64 40.42 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 -1.14 1.50 0.34 9.51 3.52 -1.26 -5.11 118.95 126.30 2npu s ARG 2018Ca 0.61 -0.25 -0.23 0.00 -0.13 0.00 0.00 55.73 55.72 2npu s ARG 2018Cb -0.66 -1.53 -0.16 0.00 -1.56 0.00 0.00 34.95 31.04 2npu s ARG 2018CO 0.61 -0.23 0.23 0.28 -0.81 0.00 0.00 175.30 175.37 2npu n VAL 2019N 4.81 1.08 0.00 7.11 0.31 -1.26 -4.92 118.33 125.47 2npu n VAL 2019Ca -0.14 -0.50 -0.00 0.00 -0.01 0.00 0.00 64.34 63.69 2npu n VAL 2019Cb 0.50 0.00 -0.00 0.00 -0.91 0.00 0.00 33.84 33.43 2npu n VAL 2019CO 0.00 0.00 0.00 1.55 -1.32 0.00 0.00 176.83 177.06 2npu h PRO 2020N 0.54 -0.01 -5.44 5.55 0.13 -2.05 -3.44 132.00 127.28 2npu h PRO 2020Ca -0.34 0.00 -0.61 0.00 -0.87 0.00 0.00 66.00 64.18 2npu h PRO 2020Cb 1.44 0.00 -0.12 0.00 0.13 0.00 0.00 31.00 32.46 2npu h PRO 2020CO 0.50 -0.01 0.01 0.96 -0.23 0.00 0.00 178.00 179.23 2npu s ILE 2021N -1.55 5.07 0.23 -3.56 -5.25 -1.26 -4.82 121.20 110.06 2npu s ILE 2021Ca -0.00 0.95 -0.22 0.00 -0.99 0.00 0.00 60.65 60.38 2npu s ILE 2021Cb 0.00 -3.85 0.05 0.00 2.95 0.00 0.00 42.46 41.61 2npu s ILE 2021CO 0.01 0.10 0.87 -1.48 -1.79 0.00 0.00 174.94 172.65 2npu s LEU 2022N 2.14 -0.15 0.20 0.37 -0.00 -1.26 -5.00 118.68 114.96 2npu s LEU 2022Ca 0.23 -0.61 -0.16 0.00 -0.00 0.00 0.00 54.13 53.60 2npu s LEU 2022Cb -0.16 2.42 0.18 0.00 -0.00 0.00 0.00 46.19 48.64 2npu s LEU 2022CO 0.09 -1.16 1.63 -0.50 -0.00 0.00 0.00 176.35 176.41 2npu h TRP 2023N 2.00 -0.40 -0.84 3.48 4.06 -1.99 1.38 115.95 123.64 2npu h TRP 2023Ca -0.24 0.05 0.24 0.00 2.06 0.00 0.00 58.89 61.01 2npu h TRP 2023Cb 1.24 0.26 -0.03 0.00 -1.00 0.00 0.00 29.16 29.63 2npu h TRP 2023CO 0.66 -0.27 0.96 0.45 -3.56 0.00 0.00 178.44 176.67 2npu h HIS 2024N -0.04 0.00 -0.25 0.49 3.86 -1.96 2.48 115.15 119.73 2npu h HIS 2024Ca 0.26 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.33 2npu h HIS 2024Cb 0.44 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.91 2npu h HIS 2024CO -0.49 0.00 -0.45 1.49 0.86 0.00 0.00 177.93 179.34 2npu h GLU 2025N 0.00 0.63 -0.31 2.45 4.57 0.16 -1.03 114.58 121.05 2npu h GLU 2025Ca 0.40 -0.34 -0.17 0.00 -1.18 0.00 0.00 59.36 58.07 2npu h GLU 2025Cb 2.31 0.02 -0.00 0.00 -0.16 0.00 0.00 28.75 30.92 2npu h GLU 2025CO -0.00 0.95 -0.48 1.98 -1.18 0.00 0.00 179.01 180.28 2npu h MET 2026N 0.51 0.83 -0.23 1.92 4.05 0.43 0.19 114.93 122.62 2npu h MET 2026Ca 0.03 -0.48 -0.03 0.00 -0.28 0.00 0.00 59.70 58.94 2npu h MET 2026Cb 0.98 0.04 -0.01 0.00 -0.80 0.00 0.00 31.60 31.81 2npu h MET 2026CO 0.09 1.12 0.01 -1.49 0.23 0.00 0.00 176.91 176.87 2npu h TRP 2027N 0.65 0.44 0.76 1.39 4.06 -1.34 1.70 115.95 123.62 2npu h TRP 2027Ca 0.03 -0.07 -0.04 0.00 2.06 0.00 0.00 58.89 60.87 2npu h TRP 2027Cb 1.06 -0.12 0.01 0.00 -1.00 0.00 0.00 29.16 29.11 2npu h TRP 2027CO 0.06 0.57 -0.37 0.45 -3.56 0.00 0.00 178.44 175.59 2npu h HIS 2028N 0.19 -0.95 -0.72 0.49 3.86 -1.13 -0.87 115.15 116.02 2npu h HIS 2028Ca 0.07 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.26 2npu h HIS 2028Cb 0.39 0.31 -0.04 0.00 1.06 0.00 0.00 27.41 29.13 2npu h HIS 2028CO 0.03 -0.57 0.46 0.93 0.86 0.00 0.00 177.93 179.64 2npu h GLU 2029N -1.14 0.96 0.10 2.45 4.39 -0.61 -0.32 114.58 120.41 2npu h GLU 2029Ca -0.10 -0.07 0.00 0.00 0.34 0.00 0.00 59.36 59.53 2npu h GLU 2029Cb 0.80 -0.21 -0.02 0.00 -0.10 0.00 0.00 28.75 29.22 2npu h GLU 2029CO 0.17 0.66 -0.29 0.78 -1.16 0.00 0.00 179.01 179.17 2npu h GLY 2030N 0.98 -1.17 1.13 -3.84 0.00 0.26 -0.67 103.07 99.77 2npu h GLY 2030Ca 0.26 0.57 0.10 0.00 0.00 0.00 0.00 47.33 48.27 2npu h GLY 2030CO -0.05 -0.35 0.35 1.41 0.00 0.00 0.00 176.54 177.89 2npu h LEU 2031N -0.44 0.22 -0.12 3.11 3.38 -1.08 0.13 115.31 120.50 2npu h LEU 2031Ca -0.01 0.01 0.05 0.00 0.09 0.00 0.00 57.88 58.01 2npu h LEU 2031Cb 0.43 -0.04 -0.06 0.00 0.09 0.00 0.00 40.66 41.09 2npu h LEU 2031CO -0.14 0.13 -0.26 -0.08 0.09 0.00 0.00 178.44 178.18 2npu h GLU 2032N 0.24 -0.32 -0.03 1.13 4.22 0.39 1.54 114.58 121.75 2npu h GLU 2032Ca 0.24 0.02 -0.05 0.00 0.08 0.00 0.00 59.36 59.65 2npu h GLU 2032Cb 0.61 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.94 2npu h GLU 2032CO -0.05 -0.22 -0.16 1.49 -2.18 0.00 0.00 179.01 177.90 2npu h GLU 2033N -0.34 0.16 -0.43 1.92 4.81 -0.27 -1.74 114.58 118.69 2npu h GLU 2033Ca 0.10 -0.13 0.08 0.00 -0.13 0.00 0.00 59.36 59.28 2npu h GLU 2033Cb 0.48 0.03 -0.07 0.00 0.63 0.00 0.00 28.75 29.82 2npu h GLU 2033CO -0.31 0.80 -0.03 0.00 -0.73 0.00 0.00 179.01 178.74 2npu h ALA 2034N 0.36 0.37 -0.17 2.92 0.00 -0.57 -0.16 119.26 122.00 2npu h ALA 2034Ca -0.01 0.14 -0.00 0.00 0.00 0.00 0.00 54.91 55.04 2npu h ALA 2034Cb 0.83 0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.86 2npu h ALA 2034CO 0.03 -0.41 0.11 1.03 0.00 0.00 0.00 179.25 180.01 2npu h SER 2035N 0.07 0.21 -0.95 0.00 0.87 0.22 -1.25 113.55 112.72 2npu h SER 2035Ca 0.21 -0.04 0.23 0.00 -1.23 0.00 0.00 61.79 60.96 2npu h SER 2035Cb 0.32 -0.05 -0.07 0.00 -0.44 0.00 0.00 62.40 62.15 2npu h SER 2035CO -0.38 0.18 0.63 -0.09 -0.53 0.00 0.00 176.83 176.64 2npu h ARG 2036N 0.21 0.35 -0.01 2.24 2.43 -0.29 0.22 114.38 119.52 2npu h ARG 2036Ca 0.06 -0.02 -0.01 0.00 -0.81 0.00 0.00 59.98 59.20 2npu h ARG 2036Cb 0.01 -0.08 0.00 0.00 -0.42 0.00 0.00 29.97 29.49 2npu h ARG 2036CO -0.01 0.23 -0.03 -0.07 -1.51 0.00 0.00 179.97 178.58 2npu h LEU 2037N 0.36 0.05 0.13 3.80 3.38 -0.20 1.24 115.31 124.08 2npu h LEU 2037Ca 0.50 -0.57 0.02 0.00 0.09 0.00 0.00 57.88 57.92 2npu h LEU 2037Cb 1.34 -0.01 -0.04 0.00 0.09 0.00 0.00 40.66 42.04 2npu h LEU 2037CO -0.19 0.61 -0.31 0.22 0.09 0.00 0.00 178.44 178.87 2npu h TYR 2038N -0.51 -0.83 -0.01 1.13 3.20 0.24 -2.00 116.97 118.19 2npu h TYR 2038Ca 0.00 0.02 -0.17 0.00 3.14 0.00 0.00 58.73 61.72 2npu h TYR 2038Cb 0.60 0.35 -0.02 0.00 1.54 0.00 0.00 36.73 39.21 2npu h TYR 2038CO 0.12 -0.42 -0.77 0.74 -1.64 0.00 0.00 178.16 176.20 2npu h PHE 2039N -0.54 0.16 0.00 -3.82 -1.00 -0.77 0.25 116.94 111.23 2npu h PHE 2039Ca 0.03 -0.08 0.00 0.00 2.81 0.00 0.00 57.97 60.73 2npu h PHE 2039Cb 0.56 -0.02 -0.01 0.00 3.61 0.00 0.00 35.95 40.09 2npu h PHE 2039CO -0.27 0.83 -0.05 0.78 -1.61 0.00 0.00 178.31 178.00 2npu h GLY 2040N 1.95 -1.34 -5.29 -1.45 0.00 0.20 -3.38 103.07 93.77 2npu h GLY 2040Ca -0.02 0.59 -0.36 0.00 0.00 0.00 0.00 47.33 47.54 2npu h GLY 2040CO 0.11 -0.49 -0.99 -1.84 0.00 0.00 0.00 176.54 173.33 2npu n GLU 2041N -2.77 1.09 -3.90 4.80 0.00 -0.79 -4.96 120.64 114.10 2npu n GLU 2041Ca -0.01 -2.93 -0.34 0.00 0.00 0.00 0.00 57.16 53.89 2npu n GLU 2041Cb 0.04 -1.16 -0.06 0.00 0.00 0.00 0.00 31.44 30.25 2npu n GLU 2041CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 2npu n ARG 2042N -0.01 -0.77 -3.62 3.44 5.12 0.08 -4.81 116.66 116.09 2npu n ARG 2042Ca 0.11 0.11 -0.39 0.00 -1.93 0.00 0.00 57.85 55.76 2npu n ARG 2042Cb 0.77 -3.72 -0.07 0.00 -1.16 0.00 0.00 32.46 28.28 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 -2.78 5.71 0.37 0.55 -0.87 -0.98 -4.86 114.94 112.06 2npu s ASN 2043Ca 0.66 -2.97 0.27 0.00 -1.57 0.00 0.00 52.86 49.25 2npu s ASN 2043Cb -0.38 -1.95 1.11 0.00 -0.02 0.00 0.00 41.25 40.01 2npu s ASN 2043CO 0.81 -0.38 1.81 -0.37 -2.57 0.00 0.00 177.10 176.40 2npu h VAL 2044N 4.95 0.00 -0.73 1.60 -1.51 -1.87 -2.98 116.25 115.70 2npu h VAL 2044Ca 0.04 -0.35 0.15 0.00 -1.23 0.00 0.00 66.70 65.31 2npu h VAL 2044Cb 0.95 1.19 -0.10 0.00 -2.13 0.00 0.00 31.29 31.19 2npu h VAL 2044CO 0.74 0.00 0.23 0.07 -1.23 0.00 0.00 177.57 177.38 2npu h LYS 2045N 0.00 0.34 -0.09 5.19 -0.00 -1.94 -0.72 116.57 119.34 2npu h LYS 2045Ca 0.00 -0.02 0.04 0.00 -0.00 0.00 0.00 60.65 60.67 2npu h LYS 2045Cb 0.43 -0.08 -0.06 0.00 -0.00 0.00 0.00 32.23 32.53 2npu h LYS 2045CO 0.00 0.22 -0.27 0.78 -0.00 0.00 0.00 179.45 180.19 2npu h GLY 2046N 0.35 -0.34 0.29 0.07 0.00 -1.87 -0.82 103.07 100.73 2npu h GLY 2046Ca 0.40 0.32 0.06 0.00 0.00 0.00 0.00 47.33 48.11 2npu h GLY 2046CO -0.45 -0.21 -0.19 1.98 0.00 0.00 0.00 176.54 177.68 2npu h MET 2047N -0.36 -0.19 -0.95 4.80 1.85 -1.34 0.20 114.93 118.95 2npu h MET 2047Ca 0.09 0.01 0.17 0.00 -0.61 0.00 0.00 59.70 59.36 2npu h MET 2047Cb 0.49 0.04 -0.10 0.00 0.43 0.00 0.00 31.60 32.46 2npu h MET 2047CO -0.30 -0.12 0.55 0.74 -0.40 0.00 0.00 176.91 177.38 2npu h PHE 2048N -0.19 0.97 0.00 1.39 0.04 -0.77 0.97 116.94 119.34 2npu h PHE 2048Ca 0.13 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.93 2npu h PHE 2048Cb 0.39 -0.29 0.00 0.00 2.20 0.00 0.00 35.95 38.25 2npu h PHE 2048CO -0.34 0.24 0.00 0.93 -0.60 0.00 0.00 178.31 178.55 2npu h GLU 2049N 0.74 0.00 0.11 1.51 5.08 0.20 0.33 114.58 122.55 2npu h GLU 2049Ca 0.53 0.00 -0.30 0.00 -1.00 0.00 0.00 59.36 58.59 2npu h GLU 2049Cb 0.76 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.00 2npu h GLU 2049CO -0.36 0.00 -1.56 0.28 -1.00 0.00 0.00 179.01 176.36 2npu h VAL 2050N 0.00 0.91 0.08 3.13 2.07 0.36 -3.34 116.25 119.47 2npu h VAL 2050Ca 0.00 -2.37 -0.29 0.00 0.82 0.00 0.00 66.70 64.87 2npu h VAL 2050Cb 0.64 2.61 0.03 0.00 -1.52 0.00 0.00 31.29 33.04 2npu h VAL 2050CO 0.00 0.72 -1.18 -0.07 0.02 0.00 0.00 177.57 177.06 2npu h LEU 2051N -0.26 0.86 -0.85 2.57 3.38 0.45 -2.01 115.31 119.46 2npu h LEU 2051Ca -0.34 -0.76 0.12 0.00 0.09 0.00 0.00 57.88 56.99 2npu h LEU 2051Cb 1.80 -0.27 -0.13 0.00 0.09 0.00 0.00 40.66 42.15 2npu h LEU 2051CO 0.04 1.57 -0.43 -0.33 0.09 0.00 0.00 178.44 179.38 2npu h GLU 2052N 0.31 -0.07 0.02 1.13 4.39 -0.51 2.12 114.58 121.96 2npu h GLU 2052Ca -0.17 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.54 2npu h GLU 2052Cb 1.84 0.02 0.00 0.00 -0.10 0.00 0.00 28.75 30.51 2npu h GLU 2052CO 0.22 -0.05 -0.01 -1.00 -1.16 0.00 0.00 179.01 177.02 2npu h PRO 2053N -0.08 -0.03 -0.30 2.33 0.13 -1.68 -0.80 132.00 131.58 2npu h PRO 2053Ca 0.26 0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.46 2npu h PRO 2053Cb 0.55 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.61 2npu h PRO 2053CO -0.87 0.67 -0.35 -0.07 -0.23 0.00 0.00 178.00 177.15 2npu h LEU 2054N -0.77 -1.15 0.36 1.56 3.38 -0.65 1.55 115.31 119.60 2npu h LEU 2054Ca -0.00 0.18 -0.02 0.00 0.09 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.71 0.51 0.00 0.00 0.09 0.00 0.00 40.66 41.97 2npu h LEU 2054CO 0.00 -0.35 -0.17 0.45 0.09 0.00 0.00 178.44 178.46 2npu h HIS 2055N -0.33 -0.45 -0.58 1.13 3.86 0.33 -2.02 115.15 117.10 2npu h HIS 2055Ca 0.14 -0.01 0.12 0.00 -1.16 0.00 0.00 60.37 59.45 2npu h HIS 2055Cb 0.56 0.15 -0.10 0.00 1.06 0.00 0.00 27.41 29.08 2npu h HIS 2055CO -0.52 -0.26 -0.04 0.00 0.86 0.00 0.00 177.93 177.98 2npu h ALA 2056N 0.10 0.51 -1.01 2.45 0.00 -0.30 0.31 119.26 121.33 2npu h ALA 2056Ca -0.05 0.19 0.16 0.00 0.00 0.00 0.00 54.91 55.22 2npu h ALA 2056Cb 0.40 0.34 -0.10 0.00 0.00 0.00 0.00 17.79 18.43 2npu h ALA 2056CO 0.08 -0.41 0.62 0.00 0.00 0.00 0.00 179.25 179.55 2npu h MET 2057N 0.08 0.83 0.00 0.00 3.00 0.25 0.40 114.93 119.49 2npu h MET 2057Ca 0.29 -0.05 -0.09 0.00 0.00 0.00 0.00 59.70 59.85 2npu h MET 2057Cb 0.46 -0.19 -0.01 0.00 0.00 0.00 0.00 31.60 31.87 2npu h MET 2057CO -0.52 0.55 -0.42 0.52 0.00 0.00 0.00 176.91 177.03 2npu h MET 2058N 0.85 0.00 0.10 -0.10 2.86 0.27 1.75 114.93 120.65 2npu h MET 2058Ca 0.55 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 58.19 2npu h MET 2058Cb 0.75 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.41 2npu h MET 2058CO -0.34 0.42 -0.05 0.93 1.06 0.00 0.00 176.91 178.94 2npu h GLU 2059N 0.00 -0.12 0.00 1.72 4.39 0.13 -3.30 114.58 117.40 2npu h GLU 2059Ca -0.00 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.69 2npu h GLU 2059Cb 0.85 0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 29.52 2npu h GLU 2059CO 0.06 -0.08 -0.06 0.07 -1.16 0.00 0.00 179.01 177.83 2npu h ARG 2060N -0.71 0.00 -3.19 2.33 0.11 -0.63 -3.35 114.38 108.95 2npu h ARG 2060Ca -0.01 0.00 -0.66 0.00 0.10 0.00 0.00 59.98 59.41 2npu h ARG 2060Cb 0.10 0.00 -0.39 0.00 1.11 0.00 0.00 29.97 30.79 2npu h ARG 2060CO 0.02 0.06 -0.38 0.20 0.10 0.00 0.00 179.97 179.98 2npu s GLY 2061N -4.23 2.99 0.00 0.08 0.00 0.59 -5.04 107.32 101.72 2npu s GLY 2061Ca 0.04 -3.83 0.00 0.00 0.00 0.00 0.00 44.72 40.92 2npu s GLY 2061CO 0.62 1.12 0.00 -1.55 0.00 0.00 0.00 173.10 173.29 2npu n PRO 2062N 2.14 0.72 0.11 2.90 -0.04 -1.24 -3.96 135.00 135.64 2npu n PRO 2062Ca 0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.66 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 -0.23 0.00 0.00 0.54 1.13 -1.26 -5.04 117.38 112.52 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 0.00 0.00 0.11 0.00 0.00 30.24 30.35 2npu n GLN 2063CO 0.00 0.00 0.00 -2.37 -1.44 0.00 0.00 177.06 173.25 2npu n THR 2064N -3.23 0.00 -0.11 5.09 5.66 -1.26 -4.94 114.28 115.49 2npu n THR 2064Ca 0.00 0.00 0.27 0.00 -3.05 0.00 0.00 64.05 61.27 2npu n THR 2064Cb 0.00 0.00 0.72 0.00 -1.55 0.00 0.00 70.33 69.50 2npu n THR 2064CO 0.00 0.00 0.00 0.25 -3.05 0.00 0.00 175.07 172.27 2npu h LEU 2065N 0.00 0.00 -0.68 1.09 7.12 -2.02 1.38 115.31 122.21 2npu h LEU 2065Ca 0.00 0.00 -0.14 0.00 0.13 0.00 0.00 57.88 57.87 2npu h LEU 2065Cb 0.00 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.12 2npu h LEU 2065CO 0.00 0.00 -0.46 0.50 -0.13 0.00 0.00 178.44 178.35 2npu h LYS 2066N 0.00 0.47 0.00 1.25 3.64 -2.03 -2.82 116.57 117.09 2npu h LYS 2066Ca 0.37 -0.26 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 2npu h LYS 2066Cb 1.61 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 33.45 2npu h LYS 2066CO -0.00 0.84 -0.67 0.93 -2.27 0.00 0.00 179.45 178.27 2npu h GLU 2067N 0.38 0.00 -0.20 1.90 4.39 0.11 -3.31 114.58 117.86 2npu h GLU 2067Ca 0.02 0.00 0.06 0.00 0.34 0.00 0.00 59.36 59.78 2npu h GLU 2067Cb 0.96 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.60 2npu h GLU 2067CO 0.08 0.00 0.15 1.15 -1.16 0.00 0.00 179.01 179.23 2npu h THR 2068N 0.00 0.86 -0.03 1.13 2.02 0.62 0.77 112.91 118.29 2npu h THR 2068Ca 0.00 0.00 -0.20 0.00 0.77 0.00 0.00 66.41 66.98 2npu h THR 2068Cb 0.97 0.90 -0.01 0.00 -1.74 0.00 0.00 68.15 68.27 2npu h THR 2068CO 0.00 0.00 -0.82 0.77 0.37 0.00 0.00 175.52 175.84 2npu h SER 2069N 0.00 0.40 -0.22 4.18 4.64 -1.64 -0.54 113.55 120.36 2npu h SER 2069Ca 0.10 -0.29 -0.04 0.00 -0.47 0.00 0.00 61.79 61.09 2npu h SER 2069Cb 0.39 -0.12 -0.01 0.00 -0.31 0.00 0.00 62.40 62.36 2npu h SER 2069CO -0.00 1.06 -0.00 0.15 -0.87 0.00 0.00 176.83 177.17 2npu h PHE 2070N 0.20 0.43 0.00 4.77 3.04 -1.06 1.55 116.94 125.87 2npu h PHE 2070Ca -0.05 -0.08 -0.11 0.00 3.98 0.00 0.00 57.97 61.72 2npu h PHE 2070Cb 1.43 -0.11 -0.02 0.00 2.56 0.00 0.00 35.95 39.81 2npu h PHE 2070CO 0.04 0.58 -0.52 -0.97 -2.02 0.00 0.00 178.31 175.42 2npu h ASN 2071N 0.16 0.00 0.03 0.41 -1.24 -1.33 -3.07 115.58 110.54 2npu h ASN 2071Ca 0.06 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.07 2npu h ASN 2071Cb 0.41 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.46 2npu h ASN 2071CO 0.01 0.52 -0.01 1.56 -1.29 0.00 0.00 177.43 178.22 2npu h GLN 2072N 0.00 -0.04 -0.98 6.67 4.20 -0.84 1.81 115.11 125.94 2npu h GLN 2072Ca -0.01 0.00 0.33 0.00 0.06 0.00 0.00 58.65 59.04 2npu h GLN 2072Cb 1.06 0.01 -0.17 0.00 0.30 0.00 0.00 27.48 28.68 2npu h GLN 2072CO 0.07 0.49 0.32 0.00 -0.67 0.00 0.00 178.83 179.04 2npu h ALA 2073N -0.43 1.68 0.00 3.87 0.00 0.22 0.68 119.26 125.28 2npu h ALA 2073Ca -0.00 0.28 0.00 0.00 0.00 0.00 0.00 54.91 55.19 2npu h ALA 2073Cb 0.54 0.41 0.00 0.00 0.00 0.00 0.00 17.79 18.74 2npu h ALA 2073CO 0.01 -0.72 -1.87 0.66 0.00 0.00 0.00 179.25 177.33 2npu n TYR 2074N -5.32 0.03 -0.64 0.00 4.01 -1.16 -4.36 117.16 109.72 2npu n TYR 2074Ca 0.30 0.01 0.50 0.00 -0.16 0.00 0.00 57.90 58.55 2npu n TYR 2074Cb 1.00 -0.46 0.79 0.00 -0.31 0.00 0.00 39.34 40.36 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 4.11 0.00 0.53 2.72 0.00 0.91 1.49 103.07 112.83 2npu h GLY 2075Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.22 2npu h GLY 2075CO 0.00 0.00 -0.47 -0.09 0.00 0.00 0.00 176.54 175.98 2npu h ARG 2076N 0.00 0.24 0.61 4.80 2.43 -1.74 -2.14 114.38 118.58 2npu h ARG 2076Ca 0.87 -0.32 -0.03 0.00 -0.81 0.00 0.00 59.98 59.70 2npu h ARG 2076Cb 3.61 0.10 0.01 0.00 -0.42 0.00 0.00 29.97 33.27 2npu h ARG 2076CO -0.01 1.07 -0.30 -0.44 -1.51 0.00 0.00 179.97 178.79 2npu h ASP 2077N -0.45 -0.70 -0.69 -3.80 5.19 0.16 -1.91 116.42 114.22 2npu h ASP 2077Ca -0.07 -0.02 0.13 0.00 -0.62 0.00 0.00 57.03 56.45 2npu h ASP 2077Cb 1.27 0.18 -0.09 0.00 0.18 0.00 0.00 39.33 40.87 2npu h ASP 2077CO 0.09 -0.41 0.21 -0.07 -3.12 0.00 0.00 179.24 175.95 2npu h LEU 2078N -0.97 0.13 -0.39 1.55 4.07 -0.66 1.04 115.31 120.08 2npu h LEU 2078Ca -0.08 0.12 0.08 0.00 0.08 0.00 0.00 57.88 58.07 2npu h LEU 2078Cb 0.68 0.13 -0.08 0.00 1.08 0.00 0.00 40.66 42.46 2npu h LEU 2078CO 0.14 0.05 -0.16 0.24 -1.08 0.00 0.00 178.44 177.62 2npu h MET 2079N 0.34 -0.08 -0.03 1.13 2.86 -1.18 1.33 114.93 119.29 2npu h MET 2079Ca 0.37 0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 58.00 2npu h MET 2079Cb 0.57 0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.25 2npu h MET 2079CO -0.42 -0.06 -0.07 1.49 1.06 0.00 0.00 176.91 178.92 2npu h GLU 2080N -0.09 0.11 -0.85 1.72 4.81 -0.31 -2.21 114.58 117.76 2npu h GLU 2080Ca 0.19 -0.07 0.13 0.00 -0.13 0.00 0.00 59.36 59.48 2npu h GLU 2080Cb 0.38 0.01 -0.09 0.00 0.63 0.00 0.00 28.75 29.68 2npu h GLU 2080CO -0.44 0.66 0.46 0.00 -0.73 0.00 0.00 179.01 178.95 2npu h ALA 2081N 0.45 1.27 -0.78 2.92 0.00 0.15 0.12 119.26 123.40 2npu h ALA 2081Ca 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 2npu h ALA 2081Cb 0.65 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 2npu h ALA 2081CO 0.02 -0.02 0.28 0.37 0.00 0.00 0.00 179.25 179.89 2npu h GLN 2082N 0.70 1.18 -0.98 0.00 4.15 0.18 -0.92 115.11 119.42 2npu h GLN 2082Ca 0.45 -0.24 0.05 0.00 0.77 0.00 0.00 58.65 59.68 2npu h GLN 2082Cb 0.57 -0.18 -0.06 0.00 0.21 0.00 0.00 27.48 28.02 2npu h GLN 2082CO -0.32 0.98 0.64 1.49 -1.93 0.00 0.00 178.83 179.68 2npu h GLU 2083N 1.14 1.16 -0.04 1.69 4.81 -0.15 0.69 114.58 123.88 2npu h GLU 2083Ca 0.25 -0.07 -0.13 0.00 -0.13 0.00 0.00 59.36 59.28 2npu h GLU 2083Cb 0.27 -0.26 -0.01 0.00 0.63 0.00 0.00 28.75 29.37 2npu h GLU 2083CO -0.01 0.77 -0.58 -1.49 -0.73 0.00 0.00 179.01 176.96 2npu h TRP 2084N 1.19 0.16 0.55 0.92 4.06 -0.75 0.67 115.95 122.76 2npu h TRP 2084Ca 0.40 -0.06 -0.03 0.00 2.06 0.00 0.00 58.89 61.26 2npu h TRP 2084Cb 0.07 -0.03 0.01 0.00 -1.00 0.00 0.00 29.16 28.21 2npu h TRP 2084CO -0.00 0.68 -0.26 0.00 -3.56 0.00 0.00 178.44 175.29 2npu h ARG 2086N -1.17 0.71 -0.09 0.00 0.11 0.26 0.10 114.38 114.30 2npu h ARG 2086Ca -0.08 -0.09 -0.08 0.00 0.10 0.00 0.00 59.98 59.83 2npu h ARG 2086Cb 0.59 -0.13 -0.01 0.00 1.11 0.00 0.00 29.97 31.53 2npu h ARG 2086CO 0.12 0.57 -0.32 -0.22 0.10 0.00 0.00 179.97 180.23 2npu h LYS 2087N 0.70 0.17 0.04 0.08 3.11 0.37 -0.93 116.57 120.11 2npu h LYS 2087Ca 0.17 -0.06 -0.23 0.00 -2.81 0.00 0.00 60.65 57.73 2npu h LYS 2087Cb 0.12 -0.01 -0.01 0.00 -1.00 0.00 0.00 32.23 31.33 2npu h LYS 2087CO -0.02 0.47 -1.04 -0.92 -2.81 0.00 0.00 179.45 175.13 2npu h TYR 2088N 0.15 0.24 -0.10 1.91 5.03 0.65 -0.15 116.97 124.69 2npu h TYR 2088Ca 0.02 -0.16 -0.16 0.00 2.58 0.00 0.00 58.73 61.01 2npu h TYR 2088Cb 0.64 -0.02 -0.01 0.00 1.55 0.00 0.00 36.73 38.89 2npu h TYR 2088CO 0.01 1.08 -0.61 0.52 -1.32 0.00 0.00 178.16 177.84 2npu h MET 2089N 0.05 0.34 0.00 1.82 2.86 -0.46 1.83 114.93 121.37 2npu h MET 2089Ca -0.06 -0.24 -0.04 0.00 -2.06 0.00 0.00 59.70 57.30 2npu h MET 2089Cb 1.75 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 33.44 2npu h MET 2089CO 0.15 0.85 -0.90 -0.22 1.06 0.00 0.00 176.91 177.85 2npu h LYS 2090N 0.25 0.00 0.00 1.72 3.11 -1.22 -3.42 116.57 117.01 2npu h LYS 2090Ca -0.01 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.83 2npu h LYS 2090Cb 1.13 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.36 2npu h LYS 2090CO 0.10 0.09 0.00 0.45 -2.81 0.00 0.00 179.45 177.28 2npu n SER 2091N -2.82 0.00 0.00 4.20 2.88 -0.07 -5.08 113.62 112.73 2npu n SER 2091Ca -0.01 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.53 2npu n SER 2091Cb 0.62 -0.08 0.00 0.00 -0.75 0.00 0.00 64.21 63.99 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 3.15 1.70 3.23 0.46 0.00 0.62 -4.98 105.19 109.36 2npu n GLY 2092Ca 0.00 -0.96 0.04 0.00 0.00 0.00 0.00 46.02 45.09 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 -0.64 0.23 1.61 3.84 -1.26 -5.02 114.94 113.70 2npu s ASN 2093Ca 0.00 0.54 -0.06 0.00 0.21 0.00 0.00 52.86 53.55 2npu s ASN 2093Cb 0.00 1.59 0.37 0.00 -0.55 0.00 0.00 41.25 42.66 2npu s ASN 2093CO 0.00 -0.12 1.76 1.62 -2.79 0.00 0.00 177.10 177.57 2npu h VAL 2094N 5.49 0.78 -0.68 -5.21 3.04 -1.98 0.35 116.25 118.03 2npu h VAL 2094Ca -0.16 -0.18 0.15 0.00 -1.01 0.00 0.00 66.70 65.50 2npu h VAL 2094Cb 1.15 0.20 -0.11 0.00 -2.01 0.00 0.00 31.29 30.53 2npu h VAL 2094CO 0.02 0.10 0.08 0.07 -1.01 0.00 0.00 177.57 176.83 2npu h LYS 2095N 0.53 0.18 -0.74 4.17 5.09 -1.99 0.48 116.57 124.29 2npu h LYS 2095Ca 0.36 -0.01 -0.06 0.00 0.09 0.00 0.00 60.65 61.03 2npu h LYS 2095Cb 0.45 -0.04 -0.03 0.00 0.10 0.00 0.00 32.23 32.71 2npu h LYS 2095CO -0.31 0.12 0.23 0.22 -2.09 0.00 0.00 179.45 177.62 2npu h ASP 2096N 0.18 1.08 -0.36 7.07 -0.00 -1.37 -1.31 116.42 121.71 2npu h ASP 2096Ca 0.37 -0.21 0.03 0.00 -0.00 0.00 0.00 57.03 57.22 2npu h ASP 2096Cb 0.62 -0.28 -0.03 0.00 -0.00 0.00 0.00 39.33 39.63 2npu h ASP 2096CO -0.53 1.00 0.16 0.25 -0.00 0.00 0.00 179.24 180.12 2npu h LEU 2097N 1.10 0.21 -0.63 2.28 6.46 0.12 0.22 115.31 125.07 2npu h LEU 2097Ca 0.24 0.03 0.01 0.00 -0.12 0.00 0.00 57.88 58.03 2npu h LEU 2097Cb 0.31 -0.01 -0.03 0.00 -0.73 0.00 0.00 40.66 40.20 2npu h LEU 2097CO -0.01 0.16 0.42 0.74 -0.62 0.00 0.00 178.44 179.13 2npu h THR 2098N 0.33 1.16 -0.07 1.05 2.02 -0.01 0.21 112.91 117.60 2npu h THR 2098Ca 0.16 -0.29 -0.00 0.00 0.77 0.00 0.00 66.41 67.04 2npu h THR 2098Cb 0.09 0.23 -0.00 0.00 -1.74 0.00 0.00 68.15 66.73 2npu h THR 2098CO -0.13 0.15 0.04 -0.61 0.37 0.00 0.00 175.52 175.35 2npu h GLN 2099N 0.85 0.09 -0.04 6.66 4.15 -0.49 0.33 115.11 126.65 2npu h GLN 2099Ca 0.23 -0.01 0.01 0.00 0.77 0.00 0.00 58.65 59.65 2npu h GLN 2099Cb -0.09 -0.02 -0.01 0.00 0.21 0.00 0.00 27.48 27.57 2npu h GLN 2099CO -0.05 0.11 -0.02 0.00 -1.93 0.00 0.00 178.83 176.94 2npu h ALA 2100N 0.97 0.02 -0.35 3.38 0.00 -0.26 -0.07 119.26 122.96 2npu h ALA 2100Ca 0.02 0.02 0.05 0.00 0.00 0.00 0.00 54.91 55.00 2npu h ALA 2100Cb 0.04 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 2npu h ALA 2100CO -0.00 -0.50 0.24 -1.49 0.00 0.00 0.00 179.25 177.49 2npu h TRP 2101N -0.02 0.25 0.16 0.00 4.06 -0.38 -0.99 115.95 119.04 2npu h TRP 2101Ca 0.02 0.01 -0.01 0.00 2.06 0.00 0.00 58.89 60.97 2npu h TRP 2101Cb 0.05 -0.08 0.00 0.00 -1.00 0.00 0.00 29.16 28.13 2npu h TRP 2101CO -0.12 0.14 -0.08 0.22 -3.56 0.00 0.00 178.44 175.04 2npu h ASP 2102N 0.25 -0.18 -0.09 -3.49 1.82 0.14 0.27 116.42 115.14 2npu h ASP 2102Ca 0.15 -0.04 0.04 0.00 -0.39 0.00 0.00 57.03 56.79 2npu h ASP 2102Cb 0.29 0.05 -0.05 0.00 0.68 0.00 0.00 39.33 40.30 2npu h ASP 2102CO -0.03 -0.08 -0.20 -0.07 -1.61 0.00 0.00 179.24 177.25 2npu h LEU 2103N -0.28 -0.61 0.23 2.28 4.07 0.07 -0.85 115.31 120.21 2npu h LEU 2103Ca -0.02 0.10 0.01 0.00 0.08 0.00 0.00 57.88 58.05 2npu h LEU 2103Cb 0.21 0.27 -0.03 0.00 1.08 0.00 0.00 40.66 42.20 2npu h LEU 2103CO 0.04 -0.26 -0.35 1.88 -1.08 0.00 0.00 178.44 178.67 2npu h TYR 2104N -0.28 -0.96 -1.11 1.13 0.05 -1.13 -1.23 116.97 113.45 2npu h TYR 2104Ca 0.09 0.02 0.31 0.00 0.05 0.00 0.00 58.73 59.19 2npu h TYR 2104Cb 0.40 0.39 -0.10 0.00 1.01 0.00 0.00 36.73 38.44 2npu h TYR 2104CO -0.29 -0.47 0.72 -0.92 -1.05 0.00 0.00 178.16 176.15 2npu h TYR 2105N -0.65 0.56 0.41 4.88 5.03 -0.10 1.67 116.97 128.77 2npu h TYR 2105Ca 0.00 0.02 -0.02 0.00 2.58 0.00 0.00 58.73 61.31 2npu h TYR 2105Cb 0.63 -0.16 0.00 0.00 1.55 0.00 0.00 36.73 38.76 2npu h TYR 2105CO -0.26 0.00 -0.20 1.25 -1.32 0.00 0.00 178.16 177.64 2npu h HIS 2106N 0.29 -0.51 -0.08 -3.82 2.76 0.02 1.15 115.15 114.97 2npu h HIS 2106Ca 0.63 -0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.77 2npu h HIS 2106Cb 1.79 0.17 -0.00 0.00 1.55 0.00 0.00 27.41 30.92 2npu h HIS 2106CO -0.00 -0.24 -0.03 -0.39 -1.30 0.00 0.00 177.93 175.97 2npu h VAL 2107N -0.69 1.31 0.00 5.26 -1.51 -0.21 -1.33 116.25 119.07 2npu h VAL 2107Ca -0.06 -1.00 -0.01 0.00 -1.23 0.00 0.00 66.70 64.40 2npu h VAL 2107Cb 0.50 1.82 -0.00 0.00 -2.13 0.00 0.00 31.29 31.48 2npu h VAL 2107CO 0.09 0.28 -0.04 -0.26 -1.23 0.00 0.00 177.57 176.42 2npu h PHE 2108N -0.20 0.00 -0.09 5.19 -1.00 0.23 -1.28 116.94 119.79 2npu h PHE 2108Ca 0.02 0.00 -0.23 0.00 2.81 0.00 0.00 57.97 60.57 2npu h PHE 2108Cb 0.46 0.00 0.01 0.00 3.61 0.00 0.00 35.95 40.03 2npu h PHE 2108CO 0.06 0.04 -0.85 -0.09 -1.61 0.00 0.00 178.31 175.86 2npu h ARG 2109N 0.00 0.67 0.11 1.51 2.43 0.16 -3.16 114.38 116.11 2npu h ARG 2109Ca -0.00 -0.60 -0.01 0.00 -0.81 0.00 0.00 59.98 58.56 2npu h ARG 2109Cb 0.06 0.14 0.00 0.00 -0.42 0.00 0.00 29.97 29.76 2npu h ARG 2109CO 0.00 1.21 -0.05 0.00 -1.51 0.00 0.00 179.97 179.62 2npu h ARG 2110N 0.43 -0.15 -1.16 0.20 2.47 -0.24 1.21 114.38 117.15 2npu h ARG 2110Ca -0.07 0.01 0.33 0.00 -1.26 0.00 0.00 59.98 58.99 2npu h ARG 2110Cb 1.47 0.03 -0.06 0.00 -1.65 0.00 0.00 29.97 29.76 2npu h ARG 2110CO 0.16 0.06 0.81 -0.84 0.56 0.00 0.00 179.97 180.73 2npu h ILE 2111N -0.34 0.42 0.00 2.04 3.07 -1.34 0.26 117.51 121.62 2npu h ILE 2111Ca -0.02 -0.04 -0.01 0.00 1.55 0.00 0.00 64.86 66.35 2npu h ILE 2111Cb 0.28 0.30 -0.00 0.00 -0.27 0.00 0.00 36.82 37.13 2npu h ILE 2111CO 0.03 0.02 -0.45 -1.28 -1.05 0.00 0.00 178.15 175.42 2npu h SER 2112N 0.11 0.00 -1.94 2.16 0.87 -1.37 -3.34 113.55 110.03 2npu h SER 2112Ca 0.59 -0.03 0.56 0.00 -1.23 0.00 0.00 61.79 61.68 2npu h SER 2112Cb 2.09 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.98 2npu h SER 2112CO -0.10 0.74 1.41 0.50 -0.53 0.00 0.00 176.83 178.85 2npu h LYS 2113N -1.00 0.00 0.00 2.24 1.63 0.22 -3.51 116.57 116.15 2npu h LYS 2113Ca -0.02 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.78 2npu h LYS 2113Cb 0.46 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.09 2npu h LYS 2113CO -0.01 0.00 0.00 0.94 -3.45 0.00 0.00 179.45 176.93