#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 1.19 -4.23 0.03 2.13 -1.26 -5.00 120.64 113.50 2npu n GLU 2015Ca 0.00 -0.06 -0.32 0.00 0.66 0.00 0.00 57.16 57.44 2npu n GLU 2015Cb 0.00 -1.29 -0.06 0.00 0.27 0.00 0.00 31.44 30.36 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 2npu n LEU 2016N -2.14 -1.46 -4.33 4.31 4.32 -1.26 -4.92 117.00 111.51 2npu n LEU 2016Ca -0.09 -1.14 -0.31 0.00 -0.02 0.00 0.00 56.01 54.44 2npu n LEU 2016Cb 0.56 -1.87 -0.16 0.00 -1.62 0.00 0.00 43.42 40.33 2npu n LEU 2016CO 0.25 0.37 -0.56 -0.63 -1.22 0.00 0.00 177.39 175.60 2npu s ILE 2017N -3.89 2.17 -0.29 -0.08 -1.09 -1.26 -5.10 121.20 111.66 2npu s ILE 2017Ca 0.26 -1.09 0.01 0.00 -2.23 0.00 0.00 60.65 57.61 2npu s ILE 2017Cb -0.15 -1.77 0.19 0.00 -1.58 0.00 0.00 42.46 39.16 2npu s ILE 2017CO 0.96 0.56 0.65 -0.60 -1.23 0.00 0.00 174.94 175.28 2npu s ARG 2018N -0.68 0.51 -0.03 2.79 6.06 -1.26 -4.90 118.95 121.44 2npu s ARG 2018Ca 0.10 0.65 0.05 0.00 -2.50 0.00 0.00 55.73 54.04 2npu s ARG 2018Cb -0.10 0.33 -0.01 0.00 0.06 0.00 0.00 34.95 35.23 2npu s ARG 2018CO -0.01 -0.81 -0.19 0.54 -2.50 0.00 0.00 175.30 172.33 2npu s VAL 2019N 2.86 1.57 0.10 7.11 0.11 -1.26 -5.02 120.40 125.86 2npu s VAL 2019Ca 0.14 -0.82 0.15 0.00 -2.93 0.00 0.00 61.98 58.52 2npu s VAL 2019Cb -0.11 -1.32 0.05 0.00 -1.53 0.00 0.00 36.38 33.47 2npu s VAL 2019CO -0.23 0.45 1.59 1.55 -3.33 0.00 0.00 175.10 175.12 2npu h PRO 2020N 5.93 0.00 -4.03 1.54 0.13 -2.01 -3.39 132.00 130.17 2npu h PRO 2020Ca -0.35 0.00 -0.71 0.00 -0.87 0.00 0.00 66.00 64.07 2npu h PRO 2020Cb 1.16 0.00 -0.34 0.00 0.13 0.00 0.00 31.00 31.95 2npu h PRO 2020CO 0.48 0.52 -0.41 0.96 -0.23 0.00 0.00 178.00 179.32 2npu s ILE 2021N -3.34 3.75 0.00 -3.56 -0.00 -1.26 -4.57 121.20 112.21 2npu s ILE 2021Ca 0.01 -2.43 0.00 0.00 -0.00 0.00 0.00 60.65 58.23 2npu s ILE 2021Cb 0.10 -3.48 0.00 0.00 -0.00 0.00 0.00 42.46 39.08 2npu s ILE 2021CO 0.73 -0.80 0.00 -0.11 -0.00 0.00 0.00 174.94 174.75 2npu n LEU 2022N 4.13 0.00 -0.19 0.37 -0.00 -1.26 -4.97 117.00 115.08 2npu n LEU 2022Ca 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 56.01 56.03 2npu n LEU 2022Cb 0.40 0.00 0.09 0.00 -0.00 0.00 0.00 43.42 43.91 2npu n LEU 2022CO 0.35 0.00 0.84 -0.50 -0.00 0.00 0.00 177.39 178.08 2npu h TRP 2023N 0.00 -0.04 -0.60 1.96 4.06 -1.95 1.22 115.95 120.60 2npu h TRP 2023Ca 0.00 0.04 0.17 0.00 2.06 0.00 0.00 58.89 61.17 2npu h TRP 2023Cb 0.00 0.11 -0.02 0.00 -1.00 0.00 0.00 29.16 28.24 2npu h TRP 2023CO 0.00 -0.15 0.71 0.45 -3.56 0.00 0.00 178.44 175.90 2npu h HIS 2024N 0.12 0.00 -0.11 0.49 3.86 -1.95 1.67 115.15 119.23 2npu h HIS 2024Ca 0.30 0.00 -0.13 0.00 -1.16 0.00 0.00 60.37 59.38 2npu h HIS 2024Cb 0.47 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.93 2npu h HIS 2024CO -0.35 0.00 -0.51 1.49 0.86 0.00 0.00 177.93 179.42 2npu h GLU 2025N 0.00 0.30 -0.00 2.45 4.81 0.13 -1.66 114.58 120.61 2npu h GLU 2025Ca 0.28 -0.18 -0.16 0.00 -0.13 0.00 0.00 59.36 59.18 2npu h GLU 2025Cb 1.71 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 31.08 2npu h GLU 2025CO -0.00 0.75 -0.76 0.00 -0.73 0.00 0.00 179.01 178.26 2npu h MET 2026N 0.24 0.03 0.07 1.92 -0.00 0.25 -0.99 114.93 116.45 2npu h MET 2026Ca 0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 59.70 59.68 2npu h MET 2026Cb 0.99 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.59 2npu h MET 2026CO 0.08 0.77 -0.04 -1.49 -0.00 0.00 0.00 176.91 176.24 2npu h TRP 2027N 0.02 -0.09 0.79 -0.10 4.06 -1.22 0.49 115.95 119.89 2npu h TRP 2027Ca -0.01 -0.00 -0.04 0.00 2.06 0.00 0.00 58.89 60.90 2npu h TRP 2027Cb 1.34 0.03 0.00 0.00 -1.00 0.00 0.00 29.16 29.53 2npu h TRP 2027CO 0.00 0.40 -0.44 0.45 -3.56 0.00 0.00 178.44 175.29 2npu h HIS 2028N -0.65 -1.16 -0.01 0.49 3.86 -1.34 -0.89 115.15 115.46 2npu h HIS 2028Ca -0.01 -0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.18 2npu h HIS 2028Cb 0.53 0.40 -0.00 0.00 1.06 0.00 0.00 27.41 29.41 2npu h HIS 2028CO 0.10 -0.68 0.00 1.05 0.86 0.00 0.00 177.93 179.26 2npu h GLU 2029N -1.14 0.00 0.55 2.45 4.11 -1.27 0.21 114.58 119.49 2npu h GLU 2029Ca -0.10 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.30 2npu h GLU 2029Cb 0.90 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.16 2npu h GLU 2029CO 0.13 0.00 -0.26 0.78 0.07 0.00 0.00 179.01 179.73 2npu h GLY 2030N 0.00 -0.77 1.82 1.06 0.00 0.66 -1.69 103.07 104.15 2npu h GLY 2030Ca 0.00 0.28 -0.04 0.00 0.00 0.00 0.00 47.33 47.58 2npu h GLY 2030CO -0.00 -0.28 -0.10 1.41 0.00 0.00 0.00 176.54 177.58 2npu h LEU 2031N -0.75 0.21 -0.30 3.11 3.38 -1.01 0.01 115.31 119.96 2npu h LEU 2031Ca -0.07 -0.04 0.07 0.00 0.09 0.00 0.00 57.88 57.93 2npu h LEU 2031Cb 0.56 -0.05 -0.07 0.00 0.09 0.00 0.00 40.66 41.19 2npu h LEU 2031CO 0.12 0.34 -0.17 -0.33 0.09 0.00 0.00 178.44 178.50 2npu h GLU 2032N 0.22 -0.12 -0.00 1.13 4.39 -0.42 1.62 114.58 121.39 2npu h GLU 2032Ca 0.05 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.73 2npu h GLU 2032Cb 0.31 0.03 0.00 0.00 -0.10 0.00 0.00 28.75 28.99 2npu h GLU 2032CO 0.02 -0.08 -0.08 1.49 -1.16 0.00 0.00 179.01 179.19 2npu h GLU 2033N -0.13 0.06 -0.47 2.33 4.81 -0.96 0.03 114.58 120.26 2npu h GLU 2033Ca 0.16 -0.06 0.09 0.00 -0.13 0.00 0.00 59.36 59.41 2npu h GLU 2033Cb 0.37 0.02 -0.08 0.00 0.63 0.00 0.00 28.75 29.68 2npu h GLU 2033CO -0.38 0.82 -0.02 0.00 -0.73 0.00 0.00 179.01 178.70 2npu h ALA 2034N 0.24 0.41 -0.43 2.92 0.00 -0.75 0.74 119.26 122.39 2npu h ALA 2034Ca -0.01 0.15 -0.10 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2034Cb 0.85 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.88 2npu h ALA 2034CO 0.02 -0.40 -0.13 1.03 0.00 0.00 0.00 179.25 179.77 2npu h SER 2035N 0.09 0.87 -0.36 0.00 0.87 0.23 0.18 113.55 115.42 2npu h SER 2035Ca 0.23 -0.37 0.08 0.00 -1.23 0.00 0.00 61.79 60.50 2npu h SER 2035Cb 0.35 -0.24 -0.08 0.00 -0.44 0.00 0.00 62.40 61.99 2npu h SER 2035CO -0.41 1.04 -0.22 0.03 -0.53 0.00 0.00 176.83 176.74 2npu h ARG 2036N 0.68 -0.16 -0.28 2.24 3.08 0.52 0.68 114.38 121.13 2npu h ARG 2036Ca 0.11 0.01 -0.19 0.00 0.07 0.00 0.00 59.98 59.98 2npu h ARG 2036Cb 0.68 0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.76 2npu h ARG 2036CO 0.05 -0.11 -0.57 1.37 -1.07 0.00 0.00 179.97 179.64 2npu h LEU 2037N -0.17 0.97 0.02 3.04 8.10 -0.86 0.21 115.31 126.61 2npu h LEU 2037Ca 0.18 -0.53 0.03 0.00 0.11 0.00 0.00 57.88 57.67 2npu h LEU 2037Cb 0.45 -0.28 -0.05 0.00 -0.44 0.00 0.00 40.66 40.34 2npu h LEU 2037CO -0.46 1.33 -0.31 0.22 -4.11 0.00 0.00 178.44 175.11 2npu h TYR 2038N 0.66 -0.84 -0.04 0.17 3.20 0.63 1.78 116.97 122.54 2npu h TYR 2038Ca 0.01 0.03 -0.18 0.00 3.14 0.00 0.00 58.73 61.73 2npu h TYR 2038Cb 1.18 0.37 -0.01 0.00 1.54 0.00 0.00 36.73 39.81 2npu h TYR 2038CO 0.07 -0.40 -0.75 0.74 -1.64 0.00 0.00 178.16 176.19 2npu h PHE 2039N -0.47 0.35 0.55 -3.82 -1.00 0.28 -3.33 116.94 109.50 2npu h PHE 2039Ca 0.06 -0.16 -0.03 0.00 2.81 0.00 0.00 57.97 60.65 2npu h PHE 2039Cb 0.54 -0.05 0.01 0.00 3.61 0.00 0.00 35.95 40.06 2npu h PHE 2039CO -0.32 0.91 -0.26 0.78 -1.61 0.00 0.00 178.31 177.80 2npu h GLY 2040N 1.58 -0.77 -4.43 -1.45 0.00 -0.06 -3.45 103.07 94.49 2npu h GLY 2040Ca -0.03 0.29 -0.65 0.00 0.00 0.00 0.00 47.33 46.94 2npu h GLY 2040CO 0.12 -0.28 -0.87 1.85 0.00 0.00 0.00 176.54 177.36 2npu s GLU 2041N -3.97 1.67 -0.75 4.80 2.56 0.60 -5.02 118.70 118.59 2npu s GLU 2041Ca -0.11 -1.02 -0.05 0.00 0.00 0.00 0.00 54.97 53.79 2npu s GLU 2041Cb 0.01 -1.80 -0.07 0.00 2.00 0.00 0.00 34.13 34.27 2npu s GLU 2041CO 0.32 0.47 2.14 0.54 -0.56 0.00 0.00 175.26 178.18 2npu n ARG 2042N 1.90 1.92 -3.70 4.30 5.12 -1.26 -3.92 116.66 121.02 2npu n ARG 2042Ca -0.17 -1.30 -0.30 0.00 -1.93 0.00 0.00 57.85 54.16 2npu n ARG 2042Cb 0.52 -2.33 -0.13 0.00 -1.16 0.00 0.00 32.46 29.36 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 3.22 3.65 0.57 0.55 -0.87 -1.26 -4.93 114.94 115.85 2npu s ASN 2043Ca 0.39 -2.52 0.35 0.00 -1.57 0.00 0.00 52.86 49.51 2npu s ASN 2043Cb 0.12 -0.99 1.61 0.00 -0.02 0.00 0.00 41.25 41.96 2npu s ASN 2043CO -0.03 -0.28 2.08 0.58 -2.57 0.00 0.00 177.10 176.88 2npu h VAL 2044N 5.34 0.14 -0.99 1.60 2.07 -1.91 -2.52 116.25 119.97 2npu h VAL 2044Ca -0.02 -0.44 0.19 0.00 0.82 0.00 0.00 66.70 67.25 2npu h VAL 2044Cb 0.94 1.38 -0.10 0.00 -1.52 0.00 0.00 31.29 31.99 2npu h VAL 2044CO 0.47 0.04 0.61 0.07 0.02 0.00 0.00 177.57 178.78 2npu h LYS 2045N 0.00 0.68 -0.10 1.57 -0.00 -1.96 -0.26 116.57 116.50 2npu h LYS 2045Ca -0.00 -0.04 0.04 0.00 -0.00 0.00 0.00 60.65 60.65 2npu h LYS 2045Cb 0.38 -0.15 -0.05 0.00 -0.00 0.00 0.00 32.23 32.40 2npu h LYS 2045CO 0.01 0.45 -0.23 0.78 -0.00 0.00 0.00 179.45 180.45 2npu h GLY 2046N 0.70 -0.27 0.99 0.07 0.00 -1.81 0.64 103.07 103.39 2npu h GLY 2046Ca 0.56 0.28 -0.01 0.00 0.00 0.00 0.00 47.33 48.17 2npu h GLY 2046CO -0.34 -0.20 0.34 1.98 0.00 0.00 0.00 176.54 178.32 2npu h MET 2047N -0.31 0.84 -0.70 4.80 1.85 -1.28 0.96 114.93 121.07 2npu h MET 2047Ca 0.09 -0.09 -0.02 0.00 -0.61 0.00 0.00 59.70 59.07 2npu h MET 2047Cb 0.45 -0.17 -0.03 0.00 0.43 0.00 0.00 31.60 32.28 2npu h MET 2047CO -0.28 0.62 0.37 0.74 -0.40 0.00 0.00 176.91 177.97 2npu h PHE 2048N 0.82 0.98 0.00 1.39 0.04 -0.54 -0.09 116.94 119.55 2npu h PHE 2048Ca 0.21 -0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.95 2npu h PHE 2048Cb 0.02 -0.31 0.00 0.00 2.20 0.00 0.00 35.95 37.86 2npu h PHE 2048CO -0.01 0.71 0.00 -0.85 -0.60 0.00 0.00 178.31 177.56 2npu n GLU 2049N -4.47 0.16 0.02 1.51 0.28 0.22 -0.49 120.64 117.86 2npu n GLU 2049Ca 0.06 0.24 -0.20 0.00 -0.16 0.00 0.00 57.16 57.09 2npu n GLU 2049Cb 0.11 -1.73 -0.14 0.00 1.43 0.00 0.00 31.44 31.11 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 2npu h VAL 2050N 0.00 1.29 0.02 3.84 2.07 0.53 -3.33 116.25 120.66 2npu h VAL 2050Ca 0.00 -2.45 -0.11 0.00 0.82 0.00 0.00 66.70 64.95 2npu h VAL 2050Cb 0.53 2.95 0.01 0.00 -1.52 0.00 0.00 31.29 33.26 2npu h VAL 2050CO 0.00 0.69 -0.46 -0.07 0.02 0.00 0.00 177.57 177.75 2npu h LEU 2051N -0.40 0.36 -0.71 2.57 4.07 -1.00 -2.35 115.31 117.86 2npu h LEU 2051Ca -0.22 -0.82 0.10 0.00 0.08 0.00 0.00 57.88 57.02 2npu h LEU 2051Cb 1.65 -0.11 -0.11 0.00 1.08 0.00 0.00 40.66 43.17 2npu h LEU 2051CO 0.09 1.14 -0.31 -0.62 -1.08 0.00 0.00 178.44 177.66 2npu n GLU 2052N -4.34 -0.20 -0.04 1.13 -0.58 0.35 0.27 120.64 117.23 2npu n GLU 2052Ca -0.11 1.08 -0.13 0.00 -0.42 0.00 0.00 57.16 57.59 2npu n GLU 2052Cb 0.62 -1.61 -0.11 0.00 -0.57 0.00 0.00 31.44 29.77 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 -0.02 -0.22 3.49 0.13 -1.67 -0.89 132.00 132.83 2npu h PRO 2053Ca 0.22 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.40 2npu h PRO 2053Cb 0.39 0.00 -0.07 0.00 0.13 0.00 0.00 31.00 31.45 2npu h PRO 2053CO -0.69 0.70 -0.42 -0.07 -0.23 0.00 0.00 178.00 177.29 2npu h LEU 2054N -0.78 -1.34 0.19 1.56 3.38 -0.24 1.70 115.31 119.79 2npu h LEU 2054Ca -0.00 0.19 -0.01 0.00 0.09 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.73 0.56 -0.00 0.00 0.09 0.00 0.00 40.66 42.03 2npu h LEU 2054CO 0.00 -0.41 -0.11 0.45 0.09 0.00 0.00 178.44 178.47 2npu h HIS 2055N -0.44 -0.29 -0.55 1.13 3.86 0.36 -2.14 115.15 117.09 2npu h HIS 2055Ca 0.10 -0.00 0.11 0.00 -1.16 0.00 0.00 60.37 59.41 2npu h HIS 2055Cb 0.61 0.10 -0.09 0.00 1.06 0.00 0.00 27.41 29.09 2npu h HIS 2055CO -0.52 -0.18 0.02 0.00 0.86 0.00 0.00 177.93 178.11 2npu h ALA 2056N 0.52 0.55 -0.99 2.45 0.00 -0.28 0.18 119.26 121.69 2npu h ALA 2056Ca -0.02 0.16 0.19 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2056Cb 0.24 0.26 -0.11 0.00 0.00 0.00 0.00 17.79 18.18 2npu h ALA 2056CO 0.02 -0.37 0.59 0.00 0.00 0.00 0.00 179.25 179.49 2npu h MET 2057N 0.14 0.73 -0.16 0.00 3.00 0.30 0.34 114.93 119.28 2npu h MET 2057Ca 0.28 -0.04 -0.11 0.00 0.00 0.00 0.00 59.70 59.83 2npu h MET 2057Cb 0.43 -0.16 -0.01 0.00 0.00 0.00 0.00 31.60 31.85 2npu h MET 2057CO -0.44 0.48 -0.37 0.52 0.00 0.00 0.00 176.91 177.10 2npu h MET 2058N 0.75 0.35 0.28 -0.10 2.86 -0.06 1.62 114.93 120.63 2npu h MET 2058Ca 0.57 -0.16 -0.01 0.00 -2.06 0.00 0.00 59.70 58.04 2npu h MET 2058Cb 0.88 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.53 2npu h MET 2058CO -0.38 0.67 -0.14 0.93 1.06 0.00 0.00 176.91 179.05 2npu h GLU 2059N 0.30 -0.37 0.00 1.72 4.39 0.73 -3.17 114.58 118.17 2npu h GLU 2059Ca 0.03 0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.76 2npu h GLU 2059Cb 0.79 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.53 2npu h GLU 2059CO 0.06 -0.25 0.00 0.07 -1.16 0.00 0.00 179.01 177.74 2npu h ARG 2060N -0.78 0.00 -2.76 2.33 0.11 -0.74 -3.32 114.38 109.21 2npu h ARG 2060Ca -0.04 0.00 -0.62 0.00 0.10 0.00 0.00 59.98 59.42 2npu h ARG 2060Cb 0.29 0.00 -0.41 0.00 1.11 0.00 0.00 29.97 30.96 2npu h ARG 2060CO 0.06 0.00 -0.52 0.41 0.10 0.00 0.00 179.97 180.02 2npu n GLY 2061N 0.35 4.36 0.00 0.08 0.00 0.55 -5.04 105.19 105.49 2npu n GLY 2061Ca 0.02 -2.67 0.00 0.00 0.00 0.00 0.00 46.02 43.38 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 1.54 0.72 0.00 1.61 -0.04 -1.20 -4.16 135.00 133.47 2npu n PRO 2062Ca 0.24 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.70 2npu n PRO 2062Cb 0.37 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.83 2npu n PRO 2062CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 2npu n GLN 2063N -0.23 0.00 -3.69 0.54 7.27 -1.26 -5.06 117.38 114.95 2npu n GLN 2063Ca 0.00 0.00 -0.00 0.00 0.07 0.00 0.00 57.00 57.07 2npu n GLN 2063Cb 0.00 0.00 -0.01 0.00 2.41 0.00 0.00 30.24 32.64 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 0.07 0.00 0.00 177.06 177.05 2npu s THR 2064N -0.98 0.00 0.56 1.69 -1.32 -1.26 -4.97 115.64 109.36 2npu s THR 2064Ca 0.00 -0.37 0.26 0.00 -1.21 0.00 0.00 61.69 60.37 2npu s THR 2064Cb 0.00 -2.08 0.36 0.00 -1.51 0.00 0.00 72.50 69.27 2npu s THR 2064CO 0.00 0.00 2.05 -0.07 -2.21 0.00 0.00 174.62 174.39 2npu h LEU 2065N 2.00 0.00 -0.85 9.08 -0.00 -2.02 0.54 115.31 124.06 2npu h LEU 2065Ca -0.28 0.00 -0.11 0.00 -0.00 0.00 0.00 57.88 57.49 2npu h LEU 2065Cb 1.21 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.86 2npu h LEU 2065CO 0.28 0.00 -0.32 0.11 -0.00 0.00 0.00 178.44 178.51 2npu h LYS 2066N 0.00 0.48 0.00 1.13 1.79 -2.03 -2.60 116.57 115.34 2npu h LYS 2066Ca 0.15 -0.20 -0.06 0.00 -2.18 0.00 0.00 60.65 58.35 2npu h LYS 2066Cb 0.68 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 31.31 2npu h LYS 2066CO -0.00 0.74 -0.67 1.49 -1.08 0.00 0.00 179.45 179.93 2npu h GLU 2067N 0.41 0.00 -0.64 3.15 4.57 -0.47 -3.32 114.58 118.28 2npu h GLU 2067Ca 0.05 0.00 0.09 0.00 -1.18 0.00 0.00 59.36 58.32 2npu h GLU 2067Cb 0.76 0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 29.28 2npu h GLU 2067CO 0.06 0.19 0.28 1.15 -1.18 0.00 0.00 179.01 179.51 2npu h THR 2068N 0.00 0.82 -0.83 0.32 2.02 -0.20 0.14 112.91 115.18 2npu h THR 2068Ca -0.03 -0.17 0.17 0.00 0.77 0.00 0.00 66.41 67.15 2npu h THR 2068Cb 1.22 0.28 -0.06 0.00 -1.74 0.00 0.00 68.15 67.85 2npu h THR 2068CO 0.03 0.09 0.55 0.28 0.37 0.00 0.00 175.52 176.83 2npu h SER 2069N 0.49 0.42 0.10 4.18 0.02 -1.65 1.21 113.55 118.32 2npu h SER 2069Ca 0.32 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 61.29 2npu h SER 2069Cb 0.36 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 62.85 2npu h SER 2069CO -0.28 0.20 -0.05 0.15 -1.14 0.00 0.00 176.83 175.72 2npu h PHE 2070N 0.44 -0.12 -0.28 3.45 3.57 -0.99 0.63 116.94 123.65 2npu h PHE 2070Ca 0.42 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.91 2npu h PHE 2070Cb 0.96 0.04 -0.01 0.00 2.79 0.00 0.00 35.95 39.72 2npu h PHE 2070CO -0.00 0.40 0.14 -0.97 -2.23 0.00 0.00 178.31 175.65 2npu h ASN 2071N -0.84 0.33 0.27 0.41 -1.24 -0.31 -2.07 115.58 112.13 2npu h ASN 2071Ca -0.01 -0.02 -0.34 0.00 0.71 0.00 0.00 56.30 56.64 2npu h ASN 2071Cb 0.58 -0.08 0.04 0.00 0.73 0.00 0.00 38.32 39.58 2npu h ASN 2071CO 0.02 0.28 -1.47 0.06 -1.29 0.00 0.00 177.43 175.03 2npu h GLN 2072N 0.38 0.54 -0.81 6.67 3.07 0.14 1.69 115.11 126.80 2npu h GLN 2072Ca 0.10 -0.92 0.24 0.00 0.09 0.00 0.00 58.65 58.16 2npu h GLN 2072Cb 0.03 0.34 -0.03 0.00 0.08 0.00 0.00 27.48 27.90 2npu h GLN 2072CO -0.02 1.44 0.66 0.00 0.09 0.00 0.00 178.83 181.01 2npu h ALA 2073N 0.17 2.69 0.00 0.06 0.00 0.99 -1.31 119.26 121.87 2npu h ALA 2073Ca -0.25 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.61 2npu h ALA 2073Cb 2.16 0.06 -0.00 0.00 0.00 0.00 0.00 17.79 20.01 2npu h ALA 2073CO 0.28 -1.08 -1.21 0.66 0.00 0.00 0.00 179.25 177.89 2npu n TYR 2074N -4.02 0.00 -0.45 0.00 4.01 -1.04 -4.65 117.16 111.02 2npu n TYR 2074Ca 0.17 0.00 0.36 0.00 -0.16 0.00 0.00 57.90 58.26 2npu n TYR 2074Cb 0.95 -0.12 0.58 0.00 -0.31 0.00 0.00 39.34 40.43 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 2.41 -0.70 0.07 2.72 0.00 0.58 0.18 105.19 110.44 2npu n GLY 2075Ca -0.02 0.57 -0.12 0.00 0.00 0.00 0.00 46.02 46.44 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 0.00 -0.03 1.61 9.65 -1.81 -2.99 114.38 120.81 2npu h ARG 2076Ca 0.71 0.00 0.02 0.00 -1.10 0.00 0.00 59.98 59.60 2npu h ARG 2076Cb 2.52 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 31.08 2npu h ARG 2076CO -0.21 0.88 -0.08 -0.44 2.80 0.00 0.00 179.97 182.92 2npu h ASP 2077N -1.00 -0.23 -0.84 -3.80 5.19 0.17 -0.03 116.42 115.88 2npu h ASP 2077Ca -0.00 0.04 0.19 0.00 -0.62 0.00 0.00 57.03 56.64 2npu h ASP 2077Cb 0.88 0.10 -0.06 0.00 0.18 0.00 0.00 39.33 40.44 2npu h ASP 2077CO -0.00 -0.11 0.57 -0.07 -3.12 0.00 0.00 179.24 176.50 2npu h LEU 2078N -0.12 0.32 -0.07 1.55 3.38 0.40 0.14 115.31 120.91 2npu h LEU 2078Ca 0.04 0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.02 2npu h LEU 2078Cb 0.17 -0.03 -0.00 0.00 0.09 0.00 0.00 40.66 40.89 2npu h LEU 2078CO -0.10 0.14 -0.04 -0.03 0.09 0.00 0.00 178.44 178.50 2npu h MET 2079N 0.32 0.14 0.80 1.13 4.05 -0.92 -0.37 114.93 120.09 2npu h MET 2079Ca 0.42 -0.06 -0.04 0.00 -0.28 0.00 0.00 59.70 59.74 2npu h MET 2079Cb 1.16 -0.00 0.01 0.00 -0.80 0.00 0.00 31.60 31.96 2npu h MET 2079CO -0.13 0.53 -0.38 1.49 0.23 0.00 0.00 176.91 178.65 2npu h GLU 2080N -0.25 -1.03 -0.87 0.39 4.81 0.58 -0.47 114.58 117.74 2npu h GLU 2080Ca 0.01 0.07 0.13 0.00 -0.13 0.00 0.00 59.36 59.45 2npu h GLU 2080Cb 0.49 0.24 -0.09 0.00 0.63 0.00 0.00 28.75 30.02 2npu h GLU 2080CO 0.01 -0.69 0.47 0.00 -0.73 0.00 0.00 179.01 178.08 2npu h ALA 2081N -0.88 1.30 -0.92 2.92 0.00 -0.91 0.17 119.26 120.94 2npu h ALA 2081Ca -0.11 0.07 0.06 0.00 0.00 0.00 0.00 54.91 54.92 2npu h ALA 2081Cb 0.83 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.49 2npu h ALA 2081CO 0.18 -0.01 0.58 0.37 0.00 0.00 0.00 179.25 180.37 2npu h GLN 2082N 0.71 1.05 -0.67 0.00 5.75 -0.72 0.23 115.11 121.46 2npu h GLN 2082Ca 0.46 -0.06 -0.04 0.00 -0.15 0.00 0.00 58.65 58.85 2npu h GLN 2082Cb 0.59 -0.24 -0.03 0.00 1.07 0.00 0.00 27.48 28.87 2npu h GLN 2082CO -0.33 0.69 0.25 1.49 -2.65 0.00 0.00 178.83 178.28 2npu h GLU 2083N 1.08 1.00 0.00 1.69 4.81 0.99 0.27 114.58 124.41 2npu h GLU 2083Ca 0.39 -0.18 -0.05 0.00 -0.13 0.00 0.00 59.36 59.40 2npu h GLU 2083Cb 0.14 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.35 2npu h GLU 2083CO -0.16 0.83 -0.24 -1.49 -0.73 0.00 0.00 179.01 177.22 2npu h TRP 2084N 0.97 0.00 0.26 0.92 4.06 -0.18 0.34 115.95 122.32 2npu h TRP 2084Ca 0.22 0.00 -0.01 0.00 2.06 0.00 0.00 58.89 61.16 2npu h TRP 2084Cb 0.22 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.38 2npu h TRP 2084CO 0.02 0.24 -0.13 0.00 -3.56 0.00 0.00 178.44 175.01 2npu h ARG 2086N -1.08 0.44 -0.45 0.00 0.11 -0.55 0.34 114.38 113.19 2npu h ARG 2086Ca -0.04 -0.07 -0.08 0.00 0.10 0.00 0.00 59.98 59.89 2npu h ARG 2086Cb 0.30 -0.08 -0.02 0.00 1.11 0.00 0.00 29.97 31.29 2npu h ARG 2086CO 0.06 0.44 -0.04 -0.22 0.10 0.00 0.00 179.97 180.30 2npu h LYS 2087N 0.43 0.83 -0.24 0.08 3.11 -0.38 -1.22 116.57 119.18 2npu h LYS 2087Ca 0.10 -0.29 -0.19 0.00 -2.81 0.00 0.00 60.65 57.46 2npu h LYS 2087Cb 0.22 -0.06 0.00 0.00 -1.00 0.00 0.00 32.23 31.39 2npu h LYS 2087CO 0.00 0.91 -0.61 -0.92 -2.81 0.00 0.00 179.45 176.02 2npu h TYR 2088N 0.67 1.05 -0.80 1.91 5.03 -0.44 1.12 116.97 125.52 2npu h TYR 2088Ca 0.12 -0.40 0.00 0.00 2.58 0.00 0.00 58.73 61.04 2npu h TYR 2088Cb 0.56 -0.19 -0.04 0.00 1.55 0.00 0.00 36.73 38.61 2npu h TYR 2088CO 0.04 1.22 0.50 0.52 -1.32 0.00 0.00 178.16 179.13 2npu h MET 2089N 0.61 1.07 0.02 1.82 2.86 -0.22 1.52 114.93 122.62 2npu h MET 2089Ca -0.00 -0.08 -0.14 0.00 -2.06 0.00 0.00 59.70 57.41 2npu h MET 2089Cb 1.22 -0.23 -0.01 0.00 0.06 0.00 0.00 31.60 32.63 2npu h MET 2089CO 0.13 0.74 -0.75 -0.22 1.06 0.00 0.00 176.91 177.87 2npu h LYS 2090N 1.09 0.05 0.00 1.72 3.11 -1.20 -3.41 116.57 117.93 2npu h LYS 2090Ca 0.29 -0.09 0.00 0.00 -2.81 0.00 0.00 60.65 58.04 2npu h LYS 2090Cb -0.08 0.03 0.00 0.00 -1.00 0.00 0.00 32.23 31.19 2npu h LYS 2090CO -0.06 1.04 0.00 0.45 -2.81 0.00 0.00 179.45 178.07 2npu n SER 2091N -4.41 0.00 0.00 4.20 2.88 0.39 -5.07 113.62 111.61 2npu n SER 2091Ca -0.21 0.64 0.00 0.00 -1.33 0.00 0.00 58.87 57.97 2npu n SER 2091Cb 0.64 -0.46 0.00 0.00 -0.75 0.00 0.00 64.21 63.64 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 0.94 0.18 3.15 0.46 0.00 0.52 -4.98 105.19 105.46 2npu n GLY 2092Ca 0.00 -0.75 0.04 0.00 0.00 0.00 0.00 46.02 45.31 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 -1.16 0.34 1.61 2.47 -1.26 -5.02 114.94 111.93 2npu s ASN 2093Ca 0.00 0.61 0.13 0.00 0.42 0.00 0.00 52.86 54.02 2npu s ASN 2093Cb 0.00 1.92 1.01 0.00 -1.45 0.00 0.00 41.25 42.74 2npu s ASN 2093CO 0.00 -0.22 1.70 0.58 -3.72 0.00 0.00 177.10 175.45 2npu h VAL 2094N 5.77 0.43 -0.68 -5.21 2.07 -1.98 0.66 116.25 117.31 2npu h VAL 2094Ca -0.17 -0.15 0.15 0.00 0.82 0.00 0.00 66.70 67.34 2npu h VAL 2094Cb 1.17 -0.05 -0.11 0.00 -1.52 0.00 0.00 31.29 30.78 2npu h VAL 2094CO 0.14 0.08 0.08 0.50 0.02 0.00 0.00 177.57 178.40 2npu h LYS 2095N 0.44 0.18 -0.11 1.57 3.64 -1.98 1.54 116.57 121.85 2npu h LYS 2095Ca 0.68 -0.01 -0.09 0.00 -1.27 0.00 0.00 60.65 59.96 2npu h LYS 2095Cb 1.49 -0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 33.26 2npu h LYS 2095CO -0.50 0.12 -0.34 -0.44 -2.27 0.00 0.00 179.45 176.02 2npu h ASP 2096N 0.19 0.22 -0.10 4.20 3.45 -0.05 -1.02 116.42 123.32 2npu h ASP 2096Ca 0.37 -0.08 -0.04 0.00 0.43 0.00 0.00 57.03 57.72 2npu h ASP 2096Cb 0.62 -0.06 -0.00 0.00 -0.56 0.00 0.00 39.33 39.33 2npu h ASP 2096CO -0.53 0.55 -0.09 0.25 -1.57 0.00 0.00 179.24 177.86 2npu h LEU 2097N 0.19 0.24 -1.09 1.55 6.46 0.13 -1.26 115.31 121.54 2npu h LEU 2097Ca 0.02 -0.47 0.01 0.00 -0.12 0.00 0.00 57.88 57.33 2npu h LEU 2097Cb 0.70 -0.07 -0.05 0.00 -0.73 0.00 0.00 40.66 40.51 2npu h LEU 2097CO 0.05 0.66 0.62 0.74 -0.62 0.00 0.00 178.44 179.89 2npu h THR 2098N -0.18 1.22 -0.23 1.05 2.02 0.20 0.38 112.91 117.37 2npu h THR 2098Ca 0.02 -0.43 -0.02 0.00 0.77 0.00 0.00 66.41 66.74 2npu h THR 2098Cb 0.59 -0.13 -0.01 0.00 -1.74 0.00 0.00 68.15 66.86 2npu h THR 2098CO 0.02 0.23 0.05 -0.61 0.37 0.00 0.00 175.52 175.58 2npu h GLN 2099N 1.25 0.38 -0.52 6.66 4.15 -1.10 0.13 115.11 126.05 2npu h GLN 2099Ca 0.35 -0.09 -0.04 0.00 0.77 0.00 0.00 58.65 59.63 2npu h GLN 2099Cb -0.11 -0.05 -0.02 0.00 0.21 0.00 0.00 27.48 27.51 2npu h GLN 2099CO -0.08 0.49 0.15 0.00 -1.93 0.00 0.00 178.83 177.46 2npu h ALA 2100N 0.87 0.68 -0.47 3.38 0.00 -0.70 -0.71 119.26 122.31 2npu h ALA 2100Ca 0.07 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 2npu h ALA 2100Cb 0.29 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2npu h ALA 2100CO 0.00 0.35 0.25 -1.49 0.00 0.00 0.00 179.25 178.36 2npu h TRP 2101N 0.71 0.62 -0.17 0.00 -0.00 -0.09 -0.43 115.95 116.61 2npu h TRP 2101Ca 0.17 -0.00 -0.02 0.00 -0.00 0.00 0.00 58.89 59.04 2npu h TRP 2101Cb 0.29 -0.20 -0.01 0.00 -0.00 0.00 0.00 29.16 29.24 2npu h TRP 2101CO 0.02 0.44 0.04 -0.44 -0.00 0.00 0.00 178.44 178.50 2npu h ASP 2102N 0.65 0.25 0.12 -3.49 5.19 0.13 0.26 116.42 119.53 2npu h ASP 2102Ca 0.17 -0.22 0.01 0.00 -0.62 0.00 0.00 57.03 56.37 2npu h ASP 2102Cb 0.03 -0.07 -0.03 0.00 0.18 0.00 0.00 39.33 39.45 2npu h ASP 2102CO -0.03 0.41 -0.21 -0.07 -3.12 0.00 0.00 179.24 176.22 2npu h LEU 2103N 0.08 -0.59 -0.15 1.55 4.07 -0.29 -1.11 115.31 118.87 2npu h LEU 2103Ca 0.05 0.07 0.03 0.00 0.08 0.00 0.00 57.88 58.11 2npu h LEU 2103Cb 0.25 0.22 -0.03 0.00 1.08 0.00 0.00 40.66 42.19 2npu h LEU 2103CO 0.00 -0.30 -0.02 1.88 -1.08 0.00 0.00 178.44 178.92 2npu h TYR 2104N -0.41 -0.05 -0.64 1.13 0.05 -1.01 -1.45 116.97 114.60 2npu h TYR 2104Ca 0.02 0.01 0.13 0.00 0.05 0.00 0.00 58.73 58.95 2npu h TYR 2104Cb 0.42 0.04 -0.11 0.00 1.01 0.00 0.00 36.73 38.09 2npu h TYR 2104CO -0.20 -0.05 -0.06 -0.92 -1.05 0.00 0.00 178.16 175.89 2npu h TYR 2105N 0.02 -0.16 -0.74 4.88 5.03 -0.12 1.08 116.97 126.97 2npu h TYR 2105Ca 0.07 0.05 -0.00 0.00 2.58 0.00 0.00 58.73 61.43 2npu h TYR 2105Cb 0.10 0.17 -0.04 0.00 1.55 0.00 0.00 36.73 38.51 2npu h TYR 2105CO -0.17 -0.22 0.46 0.45 -1.32 0.00 0.00 178.16 177.36 2npu h HIS 2106N 0.07 0.96 0.62 -3.82 3.86 -0.75 2.09 115.15 118.18 2npu h HIS 2106Ca 0.33 0.01 -0.03 0.00 -1.16 0.00 0.00 60.37 59.51 2npu h HIS 2106Cb 0.53 -0.32 0.01 0.00 1.06 0.00 0.00 27.41 28.69 2npu h HIS 2106CO -0.43 0.63 -0.30 0.28 0.86 0.00 0.00 177.93 178.97 2npu h VAL 2107N 1.00 0.26 0.00 2.45 2.07 0.45 0.22 116.25 122.71 2npu h VAL 2107Ca 0.27 -0.28 -0.03 0.00 0.82 0.00 0.00 66.70 67.48 2npu h VAL 2107Cb -0.06 0.34 -0.00 0.00 -1.52 0.00 0.00 31.29 30.04 2npu h VAL 2107CO -0.05 0.03 -0.16 -0.26 0.02 0.00 0.00 177.57 177.14 2npu h PHE 2108N -1.05 0.00 -0.02 1.57 -1.00 0.12 -1.61 116.94 114.94 2npu h PHE 2108Ca -0.09 0.00 -0.17 0.00 2.81 0.00 0.00 57.97 60.53 2npu h PHE 2108Cb 0.69 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.24 2npu h PHE 2108CO -0.00 0.16 -0.74 -0.09 -1.61 0.00 0.00 178.31 176.04 2npu h ARG 2109N 0.00 0.16 0.08 1.51 2.43 0.36 -3.21 114.38 115.71 2npu h ARG 2109Ca -0.00 -0.14 -0.00 0.00 -0.81 0.00 0.00 59.98 59.02 2npu h ARG 2109Cb 0.33 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 29.92 2npu h ARG 2109CO 0.02 0.82 -0.04 0.00 -1.51 0.00 0.00 179.97 179.27 2npu h ARG 2110N 0.10 -0.10 -1.40 0.20 2.47 0.36 0.18 114.38 116.20 2npu h ARG 2110Ca -0.02 0.01 0.41 0.00 -1.26 0.00 0.00 59.98 59.11 2npu h ARG 2110Cb 1.30 0.02 -0.07 0.00 -1.65 0.00 0.00 29.97 29.57 2npu h ARG 2110CO 0.11 0.38 0.98 -0.84 0.56 0.00 0.00 179.97 181.16 2npu h ILE 2111N -0.65 0.28 0.00 2.04 3.07 -1.42 0.11 117.51 120.93 2npu h ILE 2111Ca -0.01 -0.02 -0.12 0.00 1.55 0.00 0.00 64.86 66.26 2npu h ILE 2111Cb 0.53 0.22 -0.02 0.00 -0.27 0.00 0.00 36.82 37.28 2npu h ILE 2111CO 0.02 0.01 -0.72 0.77 -1.05 0.00 0.00 178.15 177.18 2npu h SER 2112N 0.05 0.00 -1.05 2.16 4.64 -1.52 -3.47 113.55 114.36 2npu h SER 2112Ca 0.70 -0.54 -0.72 0.00 -0.47 0.00 0.00 61.79 60.75 2npu h SER 2112Cb 2.62 0.00 0.08 0.00 -0.31 0.00 0.00 62.40 64.80 2npu h SER 2112CO -0.09 1.19 -0.22 0.29 -0.87 0.00 0.00 176.83 177.12 2npu n LYS 2113N -4.53 0.06 0.00 4.77 4.76 0.62 -4.99 118.16 118.84 2npu n LYS 2113Ca -0.20 0.02 0.08 0.00 -2.87 0.00 0.00 58.31 55.33 2npu n LYS 2113Cb 0.52 -1.27 0.45 0.00 -1.84 0.00 0.00 35.03 32.89 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07