#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 3.27 -3.72 0.03 1.02 -1.26 -5.01 120.64 114.97 2npu n GLU 2015Ca 0.00 -0.02 -0.22 0.00 -0.02 0.00 0.00 57.16 56.90 2npu n GLU 2015Cb 0.00 -0.96 0.03 0.00 -0.02 0.00 0.00 31.44 30.49 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 2npu n LEU 2016N -1.35 -3.06 -4.27 -4.62 4.32 -1.26 -4.98 117.00 101.78 2npu n LEU 2016Ca 0.01 -0.81 -0.30 0.00 -0.02 0.00 0.00 56.01 54.89 2npu n LEU 2016Cb 0.15 -2.66 -0.16 0.00 -1.62 0.00 0.00 43.42 39.13 2npu n LEU 2016CO 0.16 0.42 -0.55 -0.63 -1.22 0.00 0.00 177.39 175.57 2npu s ILE 2017N -3.63 1.89 -0.58 -0.08 1.01 -1.26 -4.92 121.20 113.63 2npu s ILE 2017Ca 0.07 -1.02 0.06 0.00 0.00 0.00 0.00 60.65 59.76 2npu s ILE 2017Cb -0.04 -1.57 0.24 0.00 0.01 0.00 0.00 42.46 41.10 2npu s ILE 2017CO 0.81 0.54 0.66 -2.11 0.00 0.00 0.00 174.94 174.83 2npu n ARG 2018N 2.54 1.94 -1.37 2.79 0.00 -1.26 -5.10 116.66 116.20 2npu n ARG 2018Ca -0.16 -4.25 -0.45 0.00 -0.00 0.00 0.00 57.85 52.99 2npu n ARG 2018Cb 0.52 -1.98 -0.02 0.00 -0.00 0.00 0.00 32.46 30.98 2npu n ARG 2018CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.63 179.18 2npu n VAL 2019N 1.15 1.45 0.00 8.89 3.14 -1.26 -4.94 118.33 126.76 2npu n VAL 2019Ca 0.27 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 61.15 2npu n VAL 2019Cb 0.44 -0.04 0.00 0.00 -1.06 0.00 0.00 33.84 33.18 2npu n VAL 2019CO 0.00 0.00 0.00 -0.81 -6.46 0.00 0.00 176.83 169.56 2npu n PRO 2020N 1.12 0.00 -1.57 1.45 -0.04 -1.26 -4.43 135.00 130.27 2npu n PRO 2020Ca 0.15 0.00 -0.14 0.00 -0.04 0.00 0.00 63.50 63.47 2npu n PRO 2020Cb 0.32 -0.52 -0.11 0.00 -0.04 0.00 0.00 33.50 33.15 2npu n PRO 2020CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 2npu n ILE 2021N -0.39 0.00 -2.27 0.52 -6.64 -1.26 -3.40 119.36 105.93 2npu n ILE 2021Ca 0.00 -0.08 0.00 0.00 -1.77 0.00 0.00 62.75 60.90 2npu n ILE 2021Cb 0.00 -1.97 0.00 0.00 -1.44 0.00 0.00 39.64 36.23 2npu n ILE 2021CO 0.00 0.00 0.00 -0.11 -1.77 0.00 0.00 176.55 174.67 2npu n LEU 2022N 19.70 0.00 -0.09 7.28 -0.00 -1.26 -4.98 117.00 137.65 2npu n LEU 2022Ca 0.41 0.00 -0.07 0.00 -0.00 0.00 0.00 56.01 56.36 2npu n LEU 2022Cb 0.46 0.00 0.01 0.00 -0.00 0.00 0.00 43.42 43.89 2npu n LEU 2022CO 0.58 0.00 0.91 -0.50 -0.00 0.00 0.00 177.39 178.38 2npu h TRP 2023N 0.00 0.14 -0.72 1.96 4.06 -1.88 0.24 115.95 119.76 2npu h TRP 2023Ca 0.00 0.02 0.21 0.00 2.06 0.00 0.00 58.89 61.18 2npu h TRP 2023Cb 0.00 -0.01 -0.03 0.00 -1.00 0.00 0.00 29.16 28.12 2npu h TRP 2023CO 0.00 0.04 0.81 0.45 -3.56 0.00 0.00 178.44 176.18 2npu h HIS 2024N 0.20 0.00 -0.12 0.49 3.86 -1.80 2.09 115.15 119.87 2npu h HIS 2024Ca 0.15 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.22 2npu h HIS 2024Cb 0.15 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.61 2npu h HIS 2024CO -0.17 0.00 -0.52 1.49 0.86 0.00 0.00 177.93 179.60 2npu h GLU 2025N 0.00 0.34 -0.00 2.45 4.81 -0.52 -1.36 114.58 120.29 2npu h GLU 2025Ca 0.34 -0.20 -0.17 0.00 -0.13 0.00 0.00 59.36 59.20 2npu h GLU 2025Cb 1.96 0.02 -0.02 0.00 0.63 0.00 0.00 28.75 31.34 2npu h GLU 2025CO -0.00 0.77 -0.78 0.00 -0.73 0.00 0.00 179.01 178.27 2npu h MET 2026N 0.26 0.04 0.04 1.92 -0.00 0.34 -1.40 114.93 116.13 2npu h MET 2026Ca 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 59.70 59.67 2npu h MET 2026Cb 1.00 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.61 2npu h MET 2026CO 0.09 0.80 -0.02 -1.49 -0.00 0.00 0.00 176.91 176.28 2npu h TRP 2027N 0.02 -0.05 0.57 -0.10 4.06 -1.21 1.56 115.95 120.81 2npu h TRP 2027Ca -0.01 -0.00 -0.02 0.00 2.06 0.00 0.00 58.89 60.92 2npu h TRP 2027Cb 1.37 0.02 -0.01 0.00 -1.00 0.00 0.00 29.16 29.53 2npu h TRP 2027CO 0.01 0.50 -0.41 1.25 -3.56 0.00 0.00 178.44 176.23 2npu h HIS 2028N -0.63 -1.09 -0.30 0.49 -0.00 -1.28 0.58 115.15 112.92 2npu h HIS 2028Ca -0.01 -0.00 -0.09 0.00 -0.00 0.00 0.00 60.37 60.27 2npu h HIS 2028Cb 0.57 0.40 -0.02 0.00 -0.00 0.00 0.00 27.41 28.36 2npu h HIS 2028CO 0.12 -0.59 -0.19 1.05 -0.00 0.00 0.00 177.93 178.31 2npu h GLU 2029N -0.94 0.56 0.64 5.26 -0.00 -1.34 -0.41 114.58 118.35 2npu h GLU 2029Ca -0.07 -0.19 -0.03 0.00 -0.00 0.00 0.00 59.36 59.07 2npu h GLU 2029Cb 0.79 -0.04 0.01 0.00 -0.00 0.00 0.00 28.75 29.50 2npu h GLU 2029CO 0.03 0.72 -0.31 0.78 -0.00 0.00 0.00 179.01 180.23 2npu h GLY 2030N 0.98 -0.89 0.91 1.06 0.00 0.27 -1.30 103.07 104.09 2npu h GLY 2030Ca 0.08 0.33 0.08 0.00 0.00 0.00 0.00 47.33 47.82 2npu h GLY 2030CO 0.04 -0.33 0.52 -2.00 0.00 0.00 0.00 176.54 174.78 2npu h LEU 2031N -0.90 0.72 -0.08 3.11 5.85 0.14 -1.05 115.31 123.10 2npu h LEU 2031Ca -0.09 0.01 0.04 0.00 0.84 0.00 0.00 57.88 58.68 2npu h LEU 2031Cb 0.66 -0.14 -0.05 0.00 0.37 0.00 0.00 40.66 41.49 2npu h LEU 2031CO 0.14 0.45 -0.26 -0.33 -0.34 0.00 0.00 178.44 178.10 2npu h GLU 2032N 0.81 -0.34 0.04 1.25 4.39 -0.89 1.08 114.58 120.91 2npu h GLU 2032Ca 0.35 0.02 -0.00 0.00 0.34 0.00 0.00 59.36 60.08 2npu h GLU 2032Cb 0.32 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.05 2npu h GLU 2032CO -0.13 -0.23 -0.02 1.49 -1.16 0.00 0.00 179.01 178.96 2npu h GLU 2033N -0.36 -0.05 -0.94 2.33 4.22 -0.43 1.32 114.58 120.67 2npu h GLU 2033Ca 0.09 0.00 0.11 0.00 0.08 0.00 0.00 59.36 59.63 2npu h GLU 2033Cb 0.48 0.01 -0.08 0.00 0.50 0.00 0.00 28.75 29.66 2npu h GLU 2033CO -0.29 0.04 0.58 0.00 -2.18 0.00 0.00 179.01 177.16 2npu h ALA 2034N 0.83 1.38 0.08 2.92 0.00 -0.76 0.36 119.26 124.07 2npu h ALA 2034Ca -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 54.92 2npu h ALA 2034Cb 0.11 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.71 2npu h ALA 2034CO 0.01 0.21 -0.04 0.77 0.00 0.00 0.00 179.25 180.20 2npu h SER 2035N 0.94 -0.09 -0.46 0.00 0.02 0.17 0.28 113.55 114.41 2npu h SER 2035Ca 0.46 -0.50 0.09 0.00 -0.84 0.00 0.00 61.79 61.00 2npu h SER 2035Cb 0.41 0.02 -0.09 0.00 0.14 0.00 0.00 62.40 62.88 2npu h SER 2035CO -0.25 0.50 -0.16 -0.09 -1.14 0.00 0.00 176.83 175.69 2npu h ARG 2036N -0.72 -0.05 -0.22 3.45 2.43 0.23 1.11 114.38 120.60 2npu h ARG 2036Ca -0.01 0.00 -0.07 0.00 -0.81 0.00 0.00 59.98 59.09 2npu h ARG 2036Cb 0.58 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.13 2npu h ARG 2036CO 0.02 -0.03 -0.13 1.37 -1.51 0.00 0.00 179.97 179.68 2npu h LEU 2037N -0.05 0.51 -0.39 3.80 8.10 -0.37 1.14 115.31 128.04 2npu h LEU 2037Ca 0.22 -0.43 0.07 0.00 0.11 0.00 0.00 57.88 57.86 2npu h LEU 2037Cb 0.40 -0.14 -0.06 0.00 -0.44 0.00 0.00 40.66 40.42 2npu h LEU 2037CO -0.51 0.82 0.03 0.22 -4.11 0.00 0.00 178.44 174.89 2npu h TYR 2038N 0.19 0.03 0.07 0.17 3.20 0.84 2.42 116.97 123.89 2npu h TYR 2038Ca 0.05 0.03 -0.17 0.00 3.14 0.00 0.00 58.73 61.77 2npu h TYR 2038Cb 0.64 0.05 0.02 0.00 1.54 0.00 0.00 36.73 38.98 2npu h TYR 2038CO 0.07 -0.05 -0.71 0.74 -1.64 0.00 0.00 178.16 176.58 2npu h PHE 2039N 0.14 0.58 0.00 -3.82 0.04 0.13 -2.57 116.94 111.44 2npu h PHE 2039Ca 0.19 -0.36 0.00 0.00 2.80 0.00 0.00 57.97 60.60 2npu h PHE 2039Cb 0.26 -0.05 0.00 0.00 2.20 0.00 0.00 35.95 38.36 2npu h PHE 2039CO -0.24 1.23 0.00 0.41 -0.60 0.00 0.00 178.31 179.11 2npu n GLY 2040N 1.35 -0.20 0.32 -1.45 0.00 0.39 -3.87 105.19 101.74 2npu n GLY 2040Ca -0.12 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.05 2npu n GLY 2040CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2npu h GLU 2041N 0.00 0.00 -2.21 1.61 4.57 0.38 -3.44 114.58 115.48 2npu h GLU 2041Ca 0.00 0.00 -0.42 0.00 -1.18 0.00 0.00 59.36 57.76 2npu h GLU 2041Cb 0.00 0.00 -0.08 0.00 -0.16 0.00 0.00 28.75 28.51 2npu h GLU 2041CO 0.00 0.00 -0.48 0.54 -1.18 0.00 0.00 179.01 177.89 2npu n ARG 2042N -2.82 -1.59 -4.11 1.92 5.12 0.15 -4.94 116.66 110.39 2npu n ARG 2042Ca -0.02 1.11 -0.30 0.00 -1.93 0.00 0.00 57.85 56.71 2npu n ARG 2042Cb 0.38 -5.67 -0.16 0.00 -1.16 0.00 0.00 32.46 25.85 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 -2.34 2.67 0.20 0.55 0.02 -1.21 -4.99 114.94 109.85 2npu s ASN 2043Ca 0.00 -0.49 0.10 0.00 -1.02 0.00 0.00 52.86 51.45 2npu s ASN 2043Cb 0.00 -1.18 0.04 0.00 0.02 0.00 0.00 41.25 40.13 2npu s ASN 2043CO 0.00 -0.04 1.42 -0.37 0.02 0.00 0.00 177.10 178.13 2npu h VAL 2044N 6.03 1.49 -0.97 1.60 -1.51 -1.89 -3.19 116.25 117.80 2npu h VAL 2044Ca -0.37 -2.80 0.24 0.00 -1.23 0.00 0.00 66.70 62.54 2npu h VAL 2044Cb 1.14 2.54 -0.13 0.00 -2.13 0.00 0.00 31.29 32.72 2npu h VAL 2044CO 0.53 0.78 0.53 0.07 -1.23 0.00 0.00 177.57 178.25 2npu h LYS 2045N 0.00 0.50 -0.04 5.19 -0.00 -1.98 0.16 116.57 120.39 2npu h LYS 2045Ca -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 60.65 60.63 2npu h LYS 2045Cb 1.48 -0.11 -0.02 0.00 -0.00 0.00 0.00 32.23 33.58 2npu h LYS 2045CO 0.10 0.33 -0.06 0.78 -0.00 0.00 0.00 179.45 180.60 2npu h GLY 2046N 0.51 -0.02 0.35 0.07 0.00 -1.92 0.47 103.07 102.53 2npu h GLY 2046Ca 0.62 0.07 0.11 0.00 0.00 0.00 0.00 47.33 48.13 2npu h GLY 2046CO -0.50 -0.07 0.30 1.98 0.00 0.00 0.00 176.54 178.25 2npu h MET 2047N -0.08 0.48 -0.40 4.80 1.85 -0.86 0.27 114.93 120.99 2npu h MET 2047Ca 0.04 -0.03 -0.08 0.00 -0.61 0.00 0.00 59.70 59.02 2npu h MET 2047Cb 0.13 -0.11 -0.02 0.00 0.43 0.00 0.00 31.60 32.04 2npu h MET 2047CO -0.09 0.32 -0.08 0.74 -0.40 0.00 0.00 176.91 177.39 2npu h PHE 2048N 0.49 0.74 0.00 1.39 0.04 -0.86 -1.35 116.94 117.39 2npu h PHE 2048Ca 0.35 -0.12 0.00 0.00 2.80 0.00 0.00 57.97 61.01 2npu h PHE 2048Cb 0.44 -0.20 0.00 0.00 2.20 0.00 0.00 35.95 38.40 2npu h PHE 2048CO -0.14 0.74 0.00 0.39 -0.60 0.00 0.00 178.31 178.70 2npu n GLU 2049N -4.19 0.22 0.03 1.51 -0.58 0.11 -0.31 120.64 117.44 2npu n GLU 2049Ca 0.01 0.29 -0.22 0.00 -0.42 0.00 0.00 57.16 56.83 2npu n GLU 2049Cb 0.33 -1.81 -0.14 0.00 -0.57 0.00 0.00 31.44 29.25 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 1.11 0.02 2.62 2.07 0.41 -3.33 116.25 119.15 2npu h VAL 2050Ca 0.00 -2.45 -0.11 0.00 0.82 0.00 0.00 66.70 64.96 2npu h VAL 2050Cb 0.57 2.82 0.01 0.00 -1.52 0.00 0.00 31.29 33.17 2npu h VAL 2050CO 0.00 0.73 -0.43 -0.07 0.02 0.00 0.00 177.57 177.82 2npu h LEU 2051N -0.24 0.35 -0.77 2.57 4.07 -1.22 -2.16 115.31 117.91 2npu h LEU 2051Ca -0.28 -0.81 0.11 0.00 0.08 0.00 0.00 57.88 56.98 2npu h LEU 2051Cb 1.81 -0.11 -0.12 0.00 1.08 0.00 0.00 40.66 43.32 2npu h LEU 2051CO 0.10 1.12 -0.32 -0.62 -1.08 0.00 0.00 178.44 177.64 2npu n GLU 2052N -4.36 -0.21 -0.03 1.13 -0.58 0.58 0.28 120.64 117.45 2npu n GLU 2052Ca -0.11 1.18 -0.13 0.00 -0.42 0.00 0.00 57.16 57.69 2npu n GLU 2052Cb 0.61 -1.75 -0.11 0.00 -0.57 0.00 0.00 31.44 29.62 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 -0.03 -0.22 3.49 0.13 -1.67 -0.63 132.00 133.07 2npu h PRO 2053Ca 0.24 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.43 2npu h PRO 2053Cb 0.44 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.50 2npu h PRO 2053CO -0.76 0.66 -0.40 -0.07 -0.23 0.00 0.00 178.00 177.21 2npu h LEU 2054N -0.79 -1.28 0.31 1.56 3.38 -0.25 1.59 115.31 119.84 2npu h LEU 2054Ca -0.00 0.18 -0.01 0.00 0.09 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.71 0.54 0.00 0.00 0.09 0.00 0.00 40.66 42.00 2npu h LEU 2054CO 0.01 -0.39 -0.15 0.45 0.09 0.00 0.00 178.44 178.44 2npu h HIS 2055N -0.42 -0.39 -0.48 1.13 3.86 0.39 -2.07 115.15 117.17 2npu h HIS 2055Ca 0.10 -0.01 0.10 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.60 0.13 -0.09 0.00 1.06 0.00 0.00 27.41 29.10 2npu h HIS 2055CO -0.51 -0.24 -0.15 0.00 0.86 0.00 0.00 177.93 177.89 2npu h ALA 2056N 0.28 0.27 -0.98 2.45 0.00 -0.30 0.27 119.26 121.25 2npu h ALA 2056Ca -0.04 0.18 0.20 0.00 0.00 0.00 0.00 54.91 55.25 2npu h ALA 2056Cb 0.32 0.42 -0.09 0.00 0.00 0.00 0.00 17.79 18.43 2npu h ALA 2056CO 0.07 -0.47 0.62 1.98 0.00 0.00 0.00 179.25 181.44 2npu h MET 2057N -0.04 0.61 -0.13 0.00 -1.53 0.26 0.48 114.93 114.59 2npu h MET 2057Ca 0.23 -0.04 -0.09 0.00 -3.44 0.00 0.00 59.70 56.36 2npu h MET 2057Cb 0.39 -0.14 -0.01 0.00 -0.55 0.00 0.00 31.60 31.29 2npu h MET 2057CO -0.51 0.40 -0.34 0.52 0.14 0.00 0.00 176.91 177.12 2npu h MET 2058N 0.63 0.26 0.08 0.39 2.86 0.20 1.84 114.93 121.18 2npu h MET 2058Ca 0.55 -0.10 -0.00 0.00 -2.06 0.00 0.00 59.70 58.09 2npu h MET 2058Cb 1.04 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.69 2npu h MET 2058CO -0.32 0.57 -0.04 0.93 1.06 0.00 0.00 176.91 179.11 2npu h GLU 2059N 0.22 -0.10 0.00 1.72 4.39 0.84 -3.31 114.58 118.34 2npu h GLU 2059Ca 0.03 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.72 2npu h GLU 2059Cb 0.71 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 29.38 2npu h GLU 2059CO 0.05 -0.07 -0.09 0.07 -1.16 0.00 0.00 179.01 177.82 2npu h ARG 2060N -0.55 0.00 -3.33 2.33 0.11 -0.67 -3.34 114.38 108.94 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 0.09 -0.39 0.20 0.10 0.00 0.00 179.97 179.99 2npu s GLY 2061N -4.22 2.78 0.00 0.08 0.00 0.63 -5.04 107.32 101.55 2npu s GLY 2061Ca 0.00 -3.59 0.00 0.00 0.00 0.00 0.00 44.72 41.13 2npu s GLY 2061CO 0.57 1.11 0.00 -1.55 0.00 0.00 0.00 173.10 173.23 2npu n PRO 2062N 2.67 0.75 0.00 2.90 -0.04 -1.25 -4.00 135.00 136.03 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 0.94 -0.04 0.00 0.00 175.50 176.40 2npu n GLN 2063N -0.21 0.00 -3.87 0.54 -0.06 -1.26 -5.04 117.38 107.48 2npu n GLN 2063Ca 0.00 0.00 -0.10 0.00 -2.00 0.00 0.00 57.00 54.90 2npu n GLN 2063Cb 0.00 0.00 0.01 0.00 -4.06 0.00 0.00 30.24 26.19 2npu n GLN 2063CO 0.00 0.00 0.00 0.95 -0.20 0.00 0.00 177.06 177.81 2npu s THR 2064N -0.63 0.00 0.47 1.69 -4.23 -1.26 -5.00 115.64 106.69 2npu s THR 2064Ca 0.00 -1.12 0.20 0.00 -1.18 0.00 0.00 61.69 59.59 2npu s THR 2064Cb 0.00 -2.74 0.25 0.00 1.34 0.00 0.00 72.50 71.35 2npu s THR 2064CO 0.00 0.00 2.07 0.25 -0.54 0.00 0.00 174.62 176.40 2npu h LEU 2065N 2.03 0.00 -0.68 4.79 7.12 -2.02 0.16 115.31 126.71 2npu h LEU 2065Ca -0.30 0.00 -0.13 0.00 0.13 0.00 0.00 57.88 57.58 2npu h LEU 2065Cb 1.25 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.37 2npu h LEU 2065CO 0.39 0.12 -0.32 0.11 -0.13 0.00 0.00 178.44 178.60 2npu h LYS 2066N 0.00 0.67 0.00 1.25 6.56 -2.02 -2.71 116.57 120.32 2npu h LYS 2066Ca -0.00 -0.31 -0.08 0.00 -1.06 0.00 0.00 60.65 59.20 2npu h LYS 2066Cb 0.24 -0.01 -0.01 0.00 -0.57 0.00 0.00 32.23 31.87 2npu h LYS 2066CO 0.01 0.90 -0.48 0.93 -2.06 0.00 0.00 179.45 178.76 2npu h GLU 2067N 0.57 0.00 -0.70 3.15 4.39 -1.56 -3.25 114.58 117.17 2npu h GLU 2067Ca 0.06 0.00 0.11 0.00 0.34 0.00 0.00 59.36 59.88 2npu h GLU 2067Cb 0.83 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.43 2npu h GLU 2067CO 0.07 0.33 0.46 1.15 -1.16 0.00 0.00 179.01 179.87 2npu h THR 2068N 0.00 0.88 -0.08 1.13 2.02 -0.40 0.90 112.91 117.36 2npu h THR 2068Ca -0.02 -0.17 -0.21 0.00 0.77 0.00 0.00 66.41 66.78 2npu h THR 2068Cb 1.29 0.33 0.00 0.00 -1.74 0.00 0.00 68.15 68.03 2npu h THR 2068CO 0.04 0.09 -0.80 -1.28 0.37 0.00 0.00 175.52 173.95 2npu h SER 2069N 0.51 0.64 -0.13 4.18 0.87 -1.59 -1.86 113.55 116.17 2npu h SER 2069Ca 0.33 -0.44 -0.01 0.00 -1.23 0.00 0.00 61.79 60.44 2npu h SER 2069Cb 0.60 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 62.36 2npu h SER 2069CO -0.11 1.21 0.04 0.15 -0.53 0.00 0.00 176.83 177.60 2npu h PHE 2070N 0.35 0.21 0.00 2.24 3.04 -1.03 1.56 116.94 123.31 2npu h PHE 2070Ca -0.05 -0.02 -0.06 0.00 3.98 0.00 0.00 57.97 61.81 2npu h PHE 2070Cb 1.40 -0.06 -0.01 0.00 2.56 0.00 0.00 35.95 39.84 2npu h PHE 2070CO 0.06 0.33 -0.31 -0.97 -2.02 0.00 0.00 178.31 175.41 2npu h ASN 2071N 0.04 0.00 0.01 0.41 -1.24 -1.00 -2.91 115.58 110.89 2npu h ASN 2071Ca 0.04 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.05 2npu h ASN 2071Cb 0.22 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.27 2npu h ASN 2071CO -0.00 0.31 -0.00 1.56 -1.29 0.00 0.00 177.43 178.00 2npu h GLN 2072N 0.00 -0.01 -1.36 6.67 1.08 -0.89 2.01 115.11 122.60 2npu h GLN 2072Ca -0.00 0.00 0.44 0.00 -1.45 0.00 0.00 58.65 57.64 2npu h GLN 2072Cb 0.58 0.00 -0.13 0.00 -0.05 0.00 0.00 27.48 27.89 2npu h GLN 2072CO 0.04 0.73 0.89 0.00 -0.95 0.00 0.00 178.83 179.54 2npu h ALA 2073N -0.20 2.81 0.00 3.87 0.00 0.23 0.58 119.26 126.56 2npu h ALA 2073Ca -0.00 0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 2npu h ALA 2073Cb 0.75 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.74 2npu h ALA 2073CO 0.00 -1.44 -1.63 0.66 0.00 0.00 0.00 179.25 176.84 2npu n TYR 2074N -4.65 0.00 -0.30 0.00 4.01 -1.11 -4.55 117.16 110.56 2npu n TYR 2074Ca 0.38 0.00 0.29 0.00 -0.16 0.00 0.00 57.90 58.41 2npu n TYR 2074Cb 1.47 -0.32 0.53 0.00 -0.31 0.00 0.00 39.34 40.70 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 1.77 -0.66 0.09 2.72 0.00 0.68 0.13 105.19 109.91 2npu n GLY 2075Ca -0.03 0.69 -0.15 0.00 0.00 0.00 0.00 46.02 46.52 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 0.11 0.46 1.61 9.65 -1.79 -2.55 114.38 121.87 2npu h ARG 2076Ca 0.74 -0.15 -0.01 0.00 -1.10 0.00 0.00 59.98 59.46 2npu h ARG 2076Cb 2.05 0.05 -0.02 0.00 -1.39 0.00 0.00 29.97 30.67 2npu h ARG 2076CO -0.61 1.00 -0.36 -0.44 2.80 0.00 0.00 179.97 182.36 2npu h ASP 2077N -0.71 -0.96 -0.98 -3.80 3.32 0.82 -0.56 116.42 113.54 2npu h ASP 2077Ca -0.04 0.07 0.17 0.00 0.02 0.00 0.00 57.03 57.25 2npu h ASP 2077Cb 1.11 0.31 -0.09 0.00 0.22 0.00 0.00 39.33 40.87 2npu h ASP 2077CO 0.04 -0.53 0.61 -0.07 -1.72 0.00 0.00 179.24 177.58 2npu h LEU 2078N -0.81 0.77 -0.27 1.55 3.38 0.90 0.17 115.31 121.00 2npu h LEU 2078Ca -0.04 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.03 2npu h LEU 2078Cb 0.70 -0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.35 2npu h LEU 2078CO -0.01 0.33 0.09 0.24 0.09 0.00 0.00 178.44 179.18 2npu h MET 2079N 0.79 0.20 0.60 1.13 2.86 -0.86 0.69 114.93 120.33 2npu h MET 2079Ca 0.53 -0.01 -0.03 0.00 -2.06 0.00 0.00 59.70 58.13 2npu h MET 2079Cb 0.80 -0.05 0.01 0.00 0.06 0.00 0.00 31.60 32.42 2npu h MET 2079CO -0.31 0.13 -0.29 1.49 1.06 0.00 0.00 176.91 178.99 2npu h GLU 2080N 0.21 -0.78 -0.76 1.72 4.81 0.52 -1.28 114.58 119.02 2npu h GLU 2080Ca 0.12 0.05 0.08 0.00 -0.13 0.00 0.00 59.36 59.48 2npu h GLU 2080Cb 0.09 0.18 -0.07 0.00 0.63 0.00 0.00 28.75 29.58 2npu h GLU 2080CO -0.12 -0.52 0.42 0.00 -0.73 0.00 0.00 179.01 178.06 2npu h ALA 2081N -0.40 1.05 -0.99 2.92 0.00 -1.04 0.14 119.26 120.93 2npu h ALA 2081Ca -0.08 0.03 0.14 0.00 0.00 0.00 0.00 54.91 54.99 2npu h ALA 2081Cb 0.62 -0.12 -0.09 0.00 0.00 0.00 0.00 17.79 18.20 2npu h ALA 2081CO 0.13 0.08 0.61 0.37 0.00 0.00 0.00 179.25 180.44 2npu h GLN 2082N 0.74 0.89 -0.35 0.00 4.15 0.72 0.84 115.11 122.11 2npu h GLN 2082Ca 0.35 -0.05 -0.12 0.00 0.77 0.00 0.00 58.65 59.60 2npu h GLN 2082Cb 0.29 -0.20 -0.01 0.00 0.21 0.00 0.00 27.48 27.76 2npu h GLN 2082CO -0.22 0.59 -0.27 1.49 -1.93 0.00 0.00 178.83 178.49 2npu h GLU 2083N 0.92 0.72 0.00 1.69 4.81 0.18 -1.75 114.58 121.16 2npu h GLU 2083Ca 0.51 -0.31 -0.05 0.00 -0.13 0.00 0.00 59.36 59.38 2npu h GLU 2083Cb 0.59 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.93 2npu h GLU 2083CO -0.30 0.91 -0.26 -1.49 -0.73 0.00 0.00 179.01 177.15 2npu h TRP 2084N 0.62 0.00 0.56 0.92 4.06 0.22 -0.89 115.95 121.45 2npu h TRP 2084Ca 0.08 0.00 -0.03 0.00 2.06 0.00 0.00 58.89 61.00 2npu h TRP 2084Cb 0.77 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 28.94 2npu h TRP 2084CO 0.04 0.26 -0.27 0.00 -3.56 0.00 0.00 178.44 174.90 2npu h ARG 2086N -1.14 0.00 0.47 0.00 0.11 -1.34 -0.11 114.38 112.37 2npu h ARG 2086Ca -0.08 0.00 -0.02 0.00 0.10 0.00 0.00 59.98 59.98 2npu h ARG 2086Cb 0.62 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.70 2npu h ARG 2086CO 0.13 0.12 -0.23 0.87 0.10 0.00 0.00 179.97 180.96 2npu h LYS 2087N 0.00 -0.61 -0.25 0.08 1.57 -1.05 0.85 116.57 117.15 2npu h LYS 2087Ca -0.00 0.04 -0.10 0.00 -1.87 0.00 0.00 60.65 58.72 2npu h LYS 2087Cb 0.26 0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 2npu h LYS 2087CO 0.02 -0.38 -0.27 -0.92 -0.57 0.00 0.00 179.45 177.32 2npu h TYR 2088N -0.69 0.56 0.00 -1.35 3.20 -0.98 0.57 116.97 118.28 2npu h TYR 2088Ca -0.06 -0.12 -0.00 0.00 3.14 0.00 0.00 58.73 61.68 2npu h TYR 2088Cb 0.51 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.65 2npu h TYR 2088CO -0.03 0.72 -0.00 0.52 -1.64 0.00 0.00 178.16 177.73 2npu h MET 2089N 0.43 -0.00 0.74 1.82 2.86 -0.80 -3.05 114.93 116.93 2npu h MET 2089Ca 0.06 0.00 -0.04 0.00 -2.06 0.00 0.00 59.70 57.66 2npu h MET 2089Cb 0.70 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.37 2npu h MET 2089CO 0.05 0.36 -0.35 -0.22 1.06 0.00 0.00 176.91 177.81 2npu h LYS 2090N -0.37 -0.96 0.00 1.72 3.11 0.77 -3.45 116.57 117.40 2npu h LYS 2090Ca -0.00 0.07 0.00 0.00 -2.81 0.00 0.00 60.65 57.90 2npu h LYS 2090Cb 0.37 0.22 0.00 0.00 -1.00 0.00 0.00 32.23 31.81 2npu h LYS 2090CO 0.00 -0.62 0.00 0.43 -2.81 0.00 0.00 179.45 176.45 2npu n SER 2091N -5.48 0.00 0.00 4.20 7.64 -0.15 -5.08 113.62 114.75 2npu n SER 2091Ca -0.14 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.74 2npu n SER 2091Cb 0.41 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.61 2npu n SER 2091CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2npu n GLY 2092N 0.00 1.60 3.75 0.23 0.00 0.18 -4.84 105.19 106.11 2npu n GLY 2092Ca 0.00 -0.12 -0.07 0.00 0.00 0.00 0.00 46.02 45.82 2npu n GLY 2092CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2npu s ASN 2093N 0.18 -0.31 0.44 1.61 -0.87 -1.26 -4.89 114.94 109.85 2npu s ASN 2093Ca 0.00 -0.44 0.20 0.00 -1.57 0.00 0.00 52.86 51.05 2npu s ASN 2093Cb 0.00 0.65 1.16 0.00 -0.02 0.00 0.00 41.25 43.04 2npu s ASN 2093CO 0.00 -1.17 1.88 1.62 -2.57 0.00 0.00 177.10 176.85 2npu h VAL 2094N 2.00 0.68 -0.50 1.60 3.04 -1.98 0.11 116.25 121.20 2npu h VAL 2094Ca -0.23 -0.11 0.10 0.00 -1.01 0.00 0.00 66.70 65.45 2npu h VAL 2094Cb 1.26 0.32 -0.09 0.00 -2.01 0.00 0.00 31.29 30.77 2npu h VAL 2094CO 0.26 0.06 -0.08 0.50 -1.01 0.00 0.00 177.57 177.31 2npu h LYS 2095N 0.32 0.04 -0.17 4.17 3.64 -1.98 1.79 116.57 124.38 2npu h LYS 2095Ca 0.44 -0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.71 2npu h LYS 2095Cb 1.20 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 33.00 2npu h LYS 2095CO -0.14 0.03 -0.36 -0.44 -2.27 0.00 0.00 179.45 176.27 2npu h ASP 2096N 0.04 0.37 -0.06 4.20 5.19 -1.13 -1.21 116.42 123.82 2npu h ASP 2096Ca 0.25 -0.15 -0.01 0.00 -0.62 0.00 0.00 57.03 56.50 2npu h ASP 2096Cb 0.38 -0.10 -0.00 0.00 0.18 0.00 0.00 39.33 39.79 2npu h ASP 2096CO -0.48 0.71 -0.00 0.25 -3.12 0.00 0.00 179.24 176.60 2npu h LEU 2097N 0.31 0.10 -0.78 1.55 6.46 0.32 -1.10 115.31 122.18 2npu h LEU 2097Ca 0.03 -0.32 0.02 0.00 -0.12 0.00 0.00 57.88 57.50 2npu h LEU 2097Cb 0.78 -0.03 -0.04 0.00 -0.73 0.00 0.00 40.66 40.64 2npu h LEU 2097CO 0.06 0.39 0.50 0.74 -0.62 0.00 0.00 178.44 179.52 2npu h THR 2098N -0.20 1.15 -0.62 1.05 2.02 0.27 0.31 112.91 116.89 2npu h THR 2098Ca 0.02 -0.34 0.01 0.00 0.77 0.00 0.00 66.41 66.86 2npu h THR 2098Cb 0.34 0.06 -0.03 0.00 -1.74 0.00 0.00 68.15 66.79 2npu h THR 2098CO 0.00 0.18 0.40 1.56 0.37 0.00 0.00 175.52 178.04 2npu h GLN 2099N 1.00 0.81 -0.75 6.66 4.20 -1.10 0.77 115.11 126.72 2npu h GLN 2099Ca 0.30 -0.05 -0.05 0.00 0.06 0.00 0.00 58.65 58.91 2npu h GLN 2099Cb -0.05 -0.18 -0.03 0.00 0.30 0.00 0.00 27.48 27.52 2npu h GLN 2099CO -0.09 0.54 0.27 0.00 -0.67 0.00 0.00 178.83 178.88 2npu h ALA 2100N 1.22 0.98 0.00 3.87 0.00 -0.52 0.35 119.26 125.16 2npu h ALA 2100Ca 0.23 -0.21 -0.11 0.00 0.00 0.00 0.00 54.91 54.82 2npu h ALA 2100Cb -0.09 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.40 2npu h ALA 2100CO -0.05 0.63 -0.50 -1.49 0.00 0.00 0.00 179.25 177.84 2npu h TRP 2101N 1.09 0.00 0.05 0.00 4.06 -0.23 -1.49 115.95 119.44 2npu h TRP 2101Ca 0.25 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.19 2npu h TRP 2101Cb 0.26 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.42 2npu h TRP 2101CO 0.02 0.50 -0.03 0.22 -3.56 0.00 0.00 178.44 175.60 2npu h ASP 2102N 0.00 -0.06 0.01 -3.49 1.82 0.17 -0.46 116.42 114.41 2npu h ASP 2102Ca -0.01 -0.44 0.03 0.00 -0.39 0.00 0.00 57.03 56.22 2npu h ASP 2102Cb 0.90 0.02 -0.04 0.00 0.68 0.00 0.00 39.33 40.89 2npu h ASP 2102CO 0.07 0.43 -0.20 -0.07 -1.61 0.00 0.00 179.24 177.85 2npu h LEU 2103N -0.57 -0.59 0.19 2.28 3.38 -0.24 -1.09 115.31 118.67 2npu h LEU 2103Ca -0.01 0.08 0.01 0.00 0.09 0.00 0.00 57.88 58.06 2npu h LEU 2103Cb 0.50 0.24 -0.04 0.00 0.09 0.00 0.00 40.66 41.46 2npu h LEU 2103CO 0.01 -0.27 -0.35 1.88 0.09 0.00 0.00 178.44 179.80 2npu h TYR 2104N -0.33 -0.96 -1.12 1.13 0.05 -1.31 -0.92 116.97 113.51 2npu h TYR 2104Ca 0.06 0.02 0.31 0.00 0.05 0.00 0.00 58.73 59.16 2npu h TYR 2104Cb 0.40 0.39 -0.09 0.00 1.01 0.00 0.00 36.73 38.45 2npu h TYR 2104CO -0.24 -0.47 0.74 -0.92 -1.05 0.00 0.00 178.16 176.22 2npu h TYR 2105N -0.63 0.49 0.27 4.88 3.20 -0.79 1.22 116.97 125.62 2npu h TYR 2105Ca 0.01 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.89 2npu h TYR 2105Cb 0.62 -0.14 0.00 0.00 1.54 0.00 0.00 36.73 38.76 2npu h TYR 2105CO -0.28 0.01 -0.13 1.25 -1.64 0.00 0.00 178.16 177.37 2npu h HIS 2106N 0.26 -0.33 -0.00 -3.82 2.76 0.11 0.17 115.15 114.30 2npu h HIS 2106Ca 0.62 -0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.79 2npu h HIS 2106Cb 1.85 0.11 -0.00 0.00 1.55 0.00 0.00 27.41 30.92 2npu h HIS 2106CO -0.00 -0.01 0.00 -0.39 -1.30 0.00 0.00 177.93 176.23 2npu h VAL 2107N -0.69 1.14 -0.24 5.26 -1.51 0.13 -0.40 116.25 119.93 2npu h VAL 2107Ca -0.04 -0.41 0.07 0.00 -1.23 0.00 0.00 66.70 65.09 2npu h VAL 2107Cb 0.48 1.42 -0.01 0.00 -2.13 0.00 0.00 31.29 31.05 2npu h VAL 2107CO 0.06 0.11 0.18 -0.26 -1.23 0.00 0.00 177.57 176.43 2npu h PHE 2108N -0.17 0.00 0.01 5.19 0.04 0.13 -0.27 116.94 121.87 2npu h PHE 2108Ca 0.00 0.00 -0.26 0.00 2.80 0.00 0.00 57.97 60.51 2npu h PHE 2108Cb 0.18 0.00 0.02 0.00 2.20 0.00 0.00 35.95 38.34 2npu h PHE 2108CO -0.02 0.00 -1.02 0.00 -0.60 0.00 0.00 178.31 176.67 2npu h ARG 2109N 0.00 0.60 0.11 1.51 3.08 -0.08 -3.26 114.38 116.35 2npu h ARG 2109Ca 0.12 -0.66 -0.01 0.00 0.07 0.00 0.00 59.98 59.50 2npu h ARG 2109Cb 0.48 0.19 0.00 0.00 0.08 0.00 0.00 29.97 30.72 2npu h ARG 2109CO -0.00 1.26 -0.05 0.00 -1.07 0.00 0.00 179.97 180.10 2npu h ARG 2110N 0.33 -0.14 -0.92 0.04 2.47 0.61 1.71 114.38 118.48 2npu h ARG 2110Ca -0.12 0.01 0.27 0.00 -1.26 0.00 0.00 59.98 58.88 2npu h ARG 2110Cb 1.67 0.03 -0.04 0.00 -1.65 0.00 0.00 29.97 29.99 2npu h ARG 2110CO 0.19 -0.03 0.80 -0.84 0.56 0.00 0.00 179.97 180.65 2npu h ILE 2111N -0.23 0.32 0.00 2.04 3.07 -1.36 -0.78 117.51 120.56 2npu h ILE 2111Ca -0.02 0.00 -0.31 0.00 1.55 0.00 0.00 64.86 66.08 2npu h ILE 2111Cb 0.18 0.41 -0.05 0.00 -0.27 0.00 0.00 36.82 37.10 2npu h ILE 2111CO 0.03 0.00 -1.76 -1.20 -1.05 0.00 0.00 178.15 174.16 2npu n SER 2112N -3.86 1.90 -4.61 2.16 7.64 -0.60 -4.66 113.62 111.60 2npu n SER 2112Ca 0.20 0.39 -0.63 0.00 1.01 0.00 0.00 58.87 59.84 2npu n SER 2112Cb 1.11 -0.89 -0.09 0.00 -1.01 0.00 0.00 64.21 63.33 2npu n SER 2112CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 2npu n LYS 2113N -4.37 0.00 0.00 1.43 3.00 0.57 -4.93 118.16 113.87 2npu n LYS 2113Ca -0.40 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 57.91 2npu n LYS 2113Cb 0.74 -1.50 0.00 0.00 0.00 0.00 0.00 35.03 34.27 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.40 178.34