#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 1.97 -1.07 2.12 2.13 -1.26 -4.97 120.64 119.55 2npu n GLU 2015Ca 0.00 -0.05 -0.03 0.00 0.66 0.00 0.00 57.16 57.75 2npu n GLU 2015Cb 0.00 -1.15 -0.01 0.00 0.27 0.00 0.00 31.44 30.55 2npu n GLU 2015CO 0.00 0.00 0.00 -0.11 -0.41 0.00 0.00 177.13 176.61 2npu n LEU 2016N -1.55 -0.00 0.00 4.31 0.00 -1.26 -4.88 117.00 113.62 2npu n LEU 2016Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 56.01 56.08 2npu n LEU 2016Cb 0.24 -1.14 0.00 0.00 0.00 0.00 0.00 43.42 42.52 2npu n LEU 2016CO 0.24 -0.31 0.00 -0.38 0.00 0.00 0.00 177.39 176.94 2npu n ILE 2017N -2.75 0.00 -1.47 1.96 2.08 -1.26 -5.03 119.36 112.88 2npu n ILE 2017Ca -0.03 0.00 -0.41 0.00 0.56 0.00 0.00 62.75 62.88 2npu n ILE 2017Cb 0.17 -0.66 0.01 0.00 -0.75 0.00 0.00 39.64 38.41 2npu n ILE 2017CO 0.00 0.00 0.00 -1.14 0.56 0.00 0.00 176.55 175.97 2npu n ARG 2018N -1.08 0.64 -1.34 0.38 0.63 -1.26 -4.74 116.66 109.89 2npu n ARG 2018Ca 0.00 0.24 -0.48 0.00 -0.92 0.00 0.00 57.85 56.69 2npu n ARG 2018Cb 0.00 -1.60 -0.04 0.00 0.45 0.00 0.00 32.46 31.27 2npu n ARG 2018CO 0.00 0.00 0.00 1.55 -2.51 0.00 0.00 177.63 176.67 2npu n VAL 2019N -0.98 1.45 0.18 5.15 3.14 -1.26 -4.82 118.33 121.19 2npu n VAL 2019Ca 0.11 -0.36 0.06 0.00 -2.96 0.00 0.00 64.34 61.19 2npu n VAL 2019Cb 0.41 0.00 0.26 0.00 -1.06 0.00 0.00 33.84 33.45 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 1.39 0.00 -4.12 1.45 0.13 -1.98 -3.39 132.00 125.48 2npu h PRO 2020Ca -0.32 0.00 -0.75 0.00 -0.87 0.00 0.00 66.00 64.07 2npu h PRO 2020Cb 1.36 0.00 -0.27 0.00 0.13 0.00 0.00 31.00 32.22 2npu h PRO 2020CO 0.56 0.36 -0.25 0.42 -0.23 0.00 0.00 178.00 178.86 2npu s ILE 2021N -3.38 4.84 -0.21 -3.56 -1.09 -1.26 -4.99 121.20 111.55 2npu s ILE 2021Ca 0.02 -1.77 -0.35 0.00 -2.23 0.00 0.00 60.65 56.31 2npu s ILE 2021Cb 0.09 -4.12 0.14 0.00 -1.58 0.00 0.00 42.46 37.00 2npu s ILE 2021CO 0.69 -0.86 1.23 -1.48 -1.23 0.00 0.00 174.94 173.30 2npu s LEU 2022N 1.28 -0.12 0.02 2.97 -0.00 -1.26 -5.04 118.68 116.53 2npu s LEU 2022Ca 0.06 0.01 -0.14 0.00 -0.00 0.00 0.00 54.13 54.06 2npu s LEU 2022Cb -0.26 1.33 -0.35 0.00 -0.00 0.00 0.00 46.19 46.92 2npu s LEU 2022CO -0.00 -0.20 0.94 -0.50 -0.00 0.00 0.00 176.35 176.59 2npu h TRP 2023N 2.02 0.92 -0.60 3.48 4.06 -1.95 -3.21 115.95 120.67 2npu h TRP 2023Ca -0.08 -0.67 0.17 0.00 2.06 0.00 0.00 58.89 60.37 2npu h TRP 2023Cb 1.16 -0.04 -0.02 0.00 -1.00 0.00 0.00 29.16 29.26 2npu h TRP 2023CO 0.28 1.58 0.90 0.45 -3.56 0.00 0.00 178.44 178.09 2npu h HIS 2024N 0.14 0.00 -0.45 0.49 3.86 -1.96 1.82 115.15 119.05 2npu h HIS 2024Ca -0.27 0.00 -0.12 0.00 -1.16 0.00 0.00 60.37 58.82 2npu h HIS 2024Cb 2.15 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 30.61 2npu h HIS 2024CO 0.12 0.00 -0.18 1.49 0.86 0.00 0.00 177.93 180.22 2npu h GLU 2025N 0.00 0.92 -0.03 2.45 4.22 -1.90 -0.59 114.58 119.64 2npu h GLU 2025Ca 0.29 -0.39 -0.13 0.00 0.08 0.00 0.00 59.36 59.21 2npu h GLU 2025Cb 2.09 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 31.29 2npu h GLU 2025CO -0.00 1.04 -0.58 0.00 -2.18 0.00 0.00 179.01 177.29 2npu h MET 2026N 0.76 0.11 0.05 1.92 -0.00 0.26 -1.08 114.93 116.95 2npu h MET 2026Ca 0.11 -0.07 -0.00 0.00 -0.00 0.00 0.00 59.70 59.73 2npu h MET 2026Cb 0.75 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.36 2npu h MET 2026CO 0.06 0.66 -0.02 -1.49 -0.00 0.00 0.00 176.91 176.12 2npu h TRP 2027N 0.08 -0.06 0.62 -0.10 4.06 -1.22 1.79 115.95 121.12 2npu h TRP 2027Ca -0.00 -0.00 -0.02 0.00 2.06 0.00 0.00 58.89 60.92 2npu h TRP 2027Cb 1.05 0.02 -0.01 0.00 -1.00 0.00 0.00 29.16 29.22 2npu h TRP 2027CO 0.01 0.38 -0.46 1.25 -3.56 0.00 0.00 178.44 176.05 2npu h HIS 2028N -0.52 -1.25 -0.75 0.49 -0.00 -1.07 0.42 115.15 112.47 2npu h HIS 2028Ca -0.01 -0.00 -0.05 0.00 -0.00 0.00 0.00 60.37 60.31 2npu h HIS 2028Cb 0.47 0.46 -0.03 0.00 -0.00 0.00 0.00 27.41 28.31 2npu h HIS 2028CO 0.08 -0.66 0.27 1.05 -0.00 0.00 0.00 177.93 178.66 2npu h GLU 2029N -1.05 1.14 0.40 5.26 4.11 -1.25 0.27 114.58 123.46 2npu h GLU 2029Ca -0.08 -0.23 -0.01 0.00 0.07 0.00 0.00 59.36 59.11 2npu h GLU 2029Cb 0.87 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.94 2npu h GLU 2029CO 0.03 0.95 -0.33 0.78 0.07 0.00 0.00 179.01 180.51 2npu h GLY 2030N 1.09 -1.03 1.38 1.06 0.00 0.31 -1.05 103.07 104.83 2npu h GLY 2030Ca 0.24 0.45 0.06 0.00 0.00 0.00 0.00 47.33 48.09 2npu h GLY 2030CO -0.01 -0.34 0.27 -2.00 0.00 0.00 0.00 176.54 174.46 2npu h LEU 2031N -0.71 0.23 -0.02 3.11 5.85 -0.17 -0.12 115.31 123.49 2npu h LEU 2031Ca -0.05 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.70 2npu h LEU 2031Cb 0.59 -0.05 -0.04 0.00 0.37 0.00 0.00 40.66 41.53 2npu h LEU 2031CO 0.00 0.15 -0.21 -0.33 -0.34 0.00 0.00 178.44 177.71 2npu h GLU 2032N 0.26 -0.32 0.04 1.25 5.08 -0.27 1.70 114.58 122.32 2npu h GLU 2032Ca 0.18 0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.56 2npu h GLU 2032Cb 0.37 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.69 2npu h GLU 2032CO -0.04 -0.21 -0.02 1.49 -1.00 0.00 0.00 179.01 179.23 2npu h GLU 2033N -0.33 -0.05 -0.35 2.33 4.81 -0.34 -1.30 114.58 119.35 2npu h GLU 2033Ca 0.07 0.00 0.06 0.00 -0.13 0.00 0.00 59.36 59.36 2npu h GLU 2033Cb 0.42 0.01 -0.06 0.00 0.63 0.00 0.00 28.75 29.75 2npu h GLU 2033CO -0.21 0.37 -0.02 0.00 -0.73 0.00 0.00 179.01 178.41 2npu h ALA 2034N 0.44 0.29 -0.51 2.92 0.00 -0.87 0.10 119.26 121.64 2npu h ALA 2034Ca -0.01 0.11 0.05 0.00 0.00 0.00 0.00 54.91 55.07 2npu h ALA 2034Cb 0.45 0.20 -0.05 0.00 0.00 0.00 0.00 17.79 18.38 2npu h ALA 2034CO 0.01 -0.42 0.24 0.77 0.00 0.00 0.00 179.25 179.85 2npu h SER 2035N 0.07 0.31 -0.47 0.00 0.02 0.26 0.24 113.55 113.98 2npu h SER 2035Ca 0.17 0.04 0.02 0.00 -0.84 0.00 0.00 61.79 61.18 2npu h SER 2035Cb 0.24 -0.01 -0.02 0.00 0.14 0.00 0.00 62.40 62.74 2npu h SER 2035CO -0.30 0.22 0.31 0.03 -1.14 0.00 0.00 176.83 175.94 2npu h ARG 2036N 0.46 0.56 -0.14 3.45 3.08 0.00 1.74 114.38 123.53 2npu h ARG 2036Ca 0.23 -0.03 -0.13 0.00 0.07 0.00 0.00 59.98 60.11 2npu h ARG 2036Cb 0.18 -0.13 -0.01 0.00 0.08 0.00 0.00 29.97 30.09 2npu h ARG 2036CO -0.19 0.37 -0.49 -0.07 -1.07 0.00 0.00 179.97 178.52 2npu h LEU 2037N 0.57 0.41 0.00 3.04 3.38 0.93 1.32 115.31 124.96 2npu h LEU 2037Ca 0.18 -0.20 -0.04 0.00 0.09 0.00 0.00 57.88 57.91 2npu h LEU 2037Cb 0.02 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 2npu h LEU 2037CO -0.04 0.83 -0.28 0.22 0.09 0.00 0.00 178.44 179.26 2npu h TYR 2038N 0.30 0.00 -0.05 1.13 3.20 0.85 -2.46 116.97 119.94 2npu h TYR 2038Ca 0.01 0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.82 2npu h TYR 2038Cb 0.97 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.24 2npu h TYR 2038CO 0.03 0.63 -0.24 0.74 -1.64 0.00 0.00 178.16 177.68 2npu h PHE 2039N -1.00 0.34 0.56 -3.82 0.04 0.25 -3.36 116.94 109.95 2npu h PHE 2039Ca -0.06 -0.15 -0.03 0.00 2.80 0.00 0.00 57.97 60.54 2npu h PHE 2039Cb 0.67 -0.05 0.01 0.00 2.20 0.00 0.00 35.95 38.77 2npu h PHE 2039CO 0.10 0.87 -0.27 0.78 -0.60 0.00 0.00 178.31 179.19 2npu h GLY 2040N -0.29 -0.79 -0.19 -1.45 0.00 0.16 -3.47 103.07 97.05 2npu h GLY 2040Ca -0.02 0.29 -0.21 0.00 0.00 0.00 0.00 47.33 47.39 2npu h GLY 2040CO 0.05 -0.29 -0.13 -2.21 0.00 0.00 0.00 176.54 173.97 2npu n GLU 2041N -5.30 1.37 -0.64 4.80 4.07 -0.50 -4.99 120.64 119.45 2npu n GLU 2041Ca -0.11 -1.23 0.02 0.00 -0.06 0.00 0.00 57.16 55.78 2npu n GLU 2041Cb 0.33 0.22 0.20 0.00 -0.06 0.00 0.00 31.44 32.13 2npu n GLU 2041CO 0.00 0.00 0.00 0.54 -0.06 0.00 0.00 177.13 177.61 2npu n ARG 2042N -0.72 1.75 -3.18 5.31 5.12 -1.17 -3.71 116.66 120.05 2npu n ARG 2042Ca -0.04 -3.17 -0.46 0.00 -1.93 0.00 0.00 57.85 52.26 2npu n ARG 2042Cb 0.22 -1.71 -0.02 0.00 -1.16 0.00 0.00 32.46 29.78 2npu n ARG 2042CO 0.00 0.00 0.00 1.21 -1.93 0.00 0.00 177.63 176.91 2npu s ASN 2043N -2.81 6.71 0.03 0.55 3.84 -1.16 -4.83 114.94 117.26 2npu s ASN 2043Ca 0.41 -2.44 0.10 0.00 0.21 0.00 0.00 52.86 51.14 2npu s ASN 2043Cb 0.38 -2.28 0.44 0.00 -0.55 0.00 0.00 41.25 39.24 2npu s ASN 2043CO -0.02 -0.75 1.31 0.52 -2.79 0.00 0.00 177.10 175.37 2npu n VAL 2044N 4.53 1.37 -0.05 -5.21 0.31 -1.26 -1.56 118.33 116.46 2npu n VAL 2044Ca 0.17 0.37 -0.16 0.00 -0.01 0.00 0.00 64.34 64.70 2npu n VAL 2044Cb 0.48 -1.24 -0.06 0.00 -0.91 0.00 0.00 33.84 32.11 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 0.82 0.47 5.55 5.09 -1.95 -2.19 116.57 124.35 2npu h LYS 2045Ca 0.00 -0.60 -0.01 0.00 0.09 0.00 0.00 60.65 60.13 2npu h LYS 2045Cb 0.15 0.10 -0.01 0.00 0.10 0.00 0.00 32.23 32.57 2npu h LYS 2045CO 0.00 1.22 -0.34 0.78 -2.09 0.00 0.00 179.45 179.02 2npu h GLY 2046N 0.58 -0.86 0.69 0.07 0.00 -1.66 1.85 103.07 103.73 2npu h GLY 2046Ca -0.02 0.38 0.04 0.00 0.00 0.00 0.00 47.33 47.74 2npu h GLY 2046CO 0.14 -0.31 0.17 0.00 0.00 0.00 0.00 176.54 176.54 2npu h MET 2047N -0.79 0.34 -0.35 4.80 -0.00 -1.63 0.51 114.93 117.82 2npu h MET 2047Ca -0.05 -0.02 -0.12 0.00 -0.00 0.00 0.00 59.70 59.51 2npu h MET 2047Cb 0.67 -0.08 -0.01 0.00 -0.00 0.00 0.00 31.60 32.18 2npu h MET 2047CO 0.01 0.23 -0.27 0.74 -0.00 0.00 0.00 176.91 177.62 2npu h PHE 2048N 0.35 0.82 0.00 -0.10 0.04 -1.17 -1.83 116.94 115.06 2npu h PHE 2048Ca 0.19 -0.20 0.00 0.00 2.80 0.00 0.00 57.97 60.76 2npu h PHE 2048Cb 0.15 -0.19 0.00 0.00 2.20 0.00 0.00 35.95 38.11 2npu h PHE 2048CO -0.13 0.91 0.00 0.39 -0.60 0.00 0.00 178.31 178.88 2npu n GLU 2049N -4.09 0.18 0.02 1.51 -0.58 0.63 -0.35 120.64 117.95 2npu n GLU 2049Ca -0.00 0.27 -0.21 0.00 -0.42 0.00 0.00 57.16 56.79 2npu n GLU 2049Cb 0.45 -1.76 -0.14 0.00 -0.57 0.00 0.00 31.44 29.42 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 1.15 0.01 2.62 2.07 0.62 -3.34 116.25 119.39 2npu h VAL 2050Ca 0.00 -2.43 -0.10 0.00 0.82 0.00 0.00 66.70 64.99 2npu h VAL 2050Cb 0.53 2.83 0.01 0.00 -1.52 0.00 0.00 31.29 33.13 2npu h VAL 2050CO 0.00 0.70 -0.40 -0.07 0.02 0.00 0.00 177.57 177.82 2npu h LEU 2051N -0.34 0.33 -0.75 2.57 4.07 -1.28 -2.15 115.31 117.77 2npu h LEU 2051Ca -0.26 -0.80 0.10 0.00 0.08 0.00 0.00 57.88 57.00 2npu h LEU 2051Cb 1.72 -0.10 -0.11 0.00 1.08 0.00 0.00 40.66 43.25 2npu h LEU 2051CO 0.08 1.09 -0.32 -0.62 -1.08 0.00 0.00 178.44 177.58 2npu n GLU 2052N -4.38 -0.21 -0.03 1.13 1.02 0.52 0.26 120.64 118.95 2npu n GLU 2052Ca -0.10 1.14 -0.13 0.00 -0.02 0.00 0.00 57.16 58.06 2npu n GLU 2052Cb 0.59 -1.69 -0.10 0.00 -0.02 0.00 0.00 31.44 30.21 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 2npu h PRO 2053N 0.00 -0.04 -0.29 3.49 0.13 -1.67 -1.10 132.00 132.51 2npu h PRO 2053Ca 0.23 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.42 2npu h PRO 2053Cb 0.41 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.47 2npu h PRO 2053CO -0.73 0.63 -0.41 -0.07 -0.23 0.00 0.00 178.00 177.19 2npu h LEU 2054N -0.79 -1.35 0.19 1.56 3.38 -0.23 1.68 115.31 119.74 2npu h LEU 2054Ca -0.00 0.20 -0.00 0.00 0.09 0.00 0.00 57.88 58.16 2npu h LEU 2054Cb 0.69 0.58 -0.00 0.00 0.09 0.00 0.00 40.66 42.01 2npu h LEU 2054CO 0.01 -0.39 -0.12 0.45 0.09 0.00 0.00 178.44 178.48 2npu h HIS 2055N -0.38 -0.32 -0.60 1.13 3.86 0.35 -2.21 115.15 116.98 2npu h HIS 2055Ca 0.11 -0.00 0.12 0.00 -1.16 0.00 0.00 60.37 59.44 2npu h HIS 2055Cb 0.59 0.11 -0.09 0.00 1.06 0.00 0.00 27.41 29.09 2npu h HIS 2055CO -0.56 -0.19 0.09 0.00 0.86 0.00 0.00 177.93 178.13 2npu h ALA 2056N 0.50 0.67 -0.98 2.45 0.00 -0.15 0.23 119.26 121.98 2npu h ALA 2056Ca -0.01 0.14 0.19 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2056Cb 0.26 0.21 -0.09 0.00 0.00 0.00 0.00 17.79 18.17 2npu h ALA 2056CO 0.01 -0.33 0.61 1.98 0.00 0.00 0.00 179.25 181.52 2npu h MET 2057N 0.22 0.68 -0.11 0.00 -1.53 0.30 0.32 114.93 114.81 2npu h MET 2057Ca 0.31 -0.04 -0.13 0.00 -3.44 0.00 0.00 59.70 56.40 2npu h MET 2057Cb 0.48 -0.15 -0.01 0.00 -0.55 0.00 0.00 31.60 31.36 2npu h MET 2057CO -0.43 0.45 -0.50 0.52 0.14 0.00 0.00 176.91 177.09 2npu h MET 2058N 0.70 0.28 0.27 0.39 2.86 -0.01 1.73 114.93 121.15 2npu h MET 2058Ca 0.55 -0.16 -0.01 0.00 -2.06 0.00 0.00 59.70 58.01 2npu h MET 2058Cb 0.93 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.61 2npu h MET 2058CO -0.32 0.72 -0.13 0.93 1.06 0.00 0.00 176.91 179.17 2npu h GLU 2059N 0.23 -0.36 0.00 1.72 4.39 0.64 -3.26 114.58 117.93 2npu h GLU 2059Ca 0.01 0.02 -0.04 0.00 0.34 0.00 0.00 59.36 59.70 2npu h GLU 2059Cb 0.96 0.08 -0.01 0.00 -0.10 0.00 0.00 28.75 29.69 2npu h GLU 2059CO 0.08 -0.24 -0.17 0.07 -1.16 0.00 0.00 179.01 177.59 2npu h ARG 2060N -0.75 0.00 -3.41 2.33 0.11 -0.84 -3.36 114.38 108.46 2npu h ARG 2060Ca -0.04 0.00 -0.67 0.00 0.10 0.00 0.00 59.98 59.37 2npu h ARG 2060Cb 0.28 0.00 -0.38 0.00 1.11 0.00 0.00 29.97 30.99 2npu h ARG 2060CO 0.06 0.17 -0.42 0.20 0.10 0.00 0.00 179.97 180.09 2npu s GLY 2061N -4.27 2.64 0.00 0.08 0.00 0.59 -5.05 107.32 101.31 2npu s GLY 2061Ca 0.02 -3.44 0.00 0.00 0.00 0.00 0.00 44.72 41.30 2npu s GLY 2061CO 0.63 1.09 0.00 -1.55 0.00 0.00 0.00 173.10 173.27 2npu n PRO 2062N 2.99 0.37 0.00 2.90 -0.04 -1.23 -3.85 135.00 136.15 2npu n PRO 2062Ca 0.11 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 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 -0.52 0.00 -3.59 0.54 -0.06 -1.26 -5.02 117.38 107.46 2npu n GLN 2063Ca 0.00 0.00 -0.11 0.00 -2.00 0.00 0.00 57.00 54.89 2npu n GLN 2063Cb 0.00 0.00 -0.04 0.00 -4.06 0.00 0.00 30.24 26.14 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 -0.75 0.04 0.57 1.69 -4.23 -1.26 -4.99 115.64 106.71 2npu s THR 2064Ca 0.00 -0.44 0.31 0.00 -1.18 0.00 0.00 61.69 60.37 2npu s THR 2064Cb 0.00 -1.21 0.43 0.00 1.34 0.00 0.00 72.50 73.07 2npu s THR 2064CO 0.00 -0.18 1.82 0.25 -0.54 0.00 0.00 174.62 175.97 2npu h LEU 2065N 2.21 0.00 0.05 4.79 7.12 -2.02 0.75 115.31 128.21 2npu h LEU 2065Ca -0.33 0.00 -0.00 0.00 0.13 0.00 0.00 57.88 57.68 2npu h LEU 2065Cb 1.27 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.40 2npu h LEU 2065CO 0.42 0.00 -0.02 0.50 -0.13 0.00 0.00 178.44 179.21 2npu h LYS 2066N 0.00 -0.06 0.00 1.25 1.63 -2.02 -3.05 116.57 114.32 2npu h LYS 2066Ca 0.35 0.00 -0.04 0.00 -0.85 0.00 0.00 60.65 60.11 2npu h LYS 2066Cb 1.66 0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 33.30 2npu h LYS 2066CO -0.00 0.42 -0.17 0.93 -3.45 0.00 0.00 179.45 177.18 2npu h GLU 2067N -0.58 0.00 -0.89 1.90 4.39 -0.67 -2.88 114.58 115.86 2npu h GLU 2067Ca -0.01 0.00 0.10 0.00 0.34 0.00 0.00 59.36 59.79 2npu h GLU 2067Cb 0.51 0.00 -0.07 0.00 -0.10 0.00 0.00 28.75 29.09 2npu h GLU 2067CO 0.01 0.17 0.53 1.15 -1.16 0.00 0.00 179.01 179.71 2npu h THR 2068N 0.00 0.94 0.05 1.13 2.02 0.37 0.45 112.91 117.86 2npu h THR 2068Ca -0.00 -0.30 -0.00 0.00 0.77 0.00 0.00 66.41 66.87 2npu h THR 2068Cb 0.61 -0.03 0.00 0.00 -1.74 0.00 0.00 68.15 66.99 2npu h THR 2068CO 0.02 0.16 -0.02 0.28 0.37 0.00 0.00 175.52 176.33 2npu h SER 2069N 0.89 -0.05 -0.69 4.18 0.02 -1.51 0.43 113.55 116.81 2npu h SER 2069Ca 0.42 -0.22 0.03 0.00 -0.84 0.00 0.00 61.79 61.18 2npu h SER 2069Cb 0.36 0.01 -0.04 0.00 0.14 0.00 0.00 62.40 62.88 2npu h SER 2069CO -0.24 0.19 0.44 0.15 -1.14 0.00 0.00 176.83 176.23 2npu h PHE 2070N -0.30 0.82 0.00 3.45 3.57 -1.43 1.66 116.94 124.71 2npu h PHE 2070Ca -0.01 0.02 -0.10 0.00 3.53 0.00 0.00 57.97 61.41 2npu h PHE 2070Cb 0.27 -0.27 -0.01 0.00 2.79 0.00 0.00 35.95 38.73 2npu h PHE 2070CO 0.01 0.47 -0.50 -0.97 -2.23 0.00 0.00 178.31 175.09 2npu h ASN 2071N 0.86 0.00 0.05 0.41 -1.24 -0.01 -2.15 115.58 113.51 2npu h ASN 2071Ca 0.28 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.28 2npu h ASN 2071Cb 0.00 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.05 2npu h ASN 2071CO -0.10 0.50 -0.02 1.56 -1.29 0.00 0.00 177.43 178.07 2npu h GLN 2072N 0.00 -0.06 -0.98 6.67 4.20 0.12 1.43 115.11 126.49 2npu h GLN 2072Ca -0.00 0.00 0.26 0.00 0.06 0.00 0.00 58.65 58.97 2npu h GLN 2072Cb 0.89 0.01 -0.06 0.00 0.30 0.00 0.00 27.48 28.62 2npu h GLN 2072CO 0.06 0.42 0.67 0.00 -0.67 0.00 0.00 178.83 179.31 2npu h ALA 2073N -0.46 2.53 0.00 3.87 0.00 0.24 0.29 119.26 125.73 2npu h ALA 2073Ca -0.01 0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.77 2npu h ALA 2073Cb 0.51 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 2npu h ALA 2073CO 0.01 -0.85 -1.86 0.66 0.00 0.00 0.00 179.25 177.21 2npu n TYR 2074N -4.42 0.35 -0.32 0.00 4.02 -0.81 -4.31 117.16 111.67 2npu n TYR 2074Ca 0.22 0.11 0.19 0.00 -0.01 0.00 0.00 57.90 58.41 2npu n TYR 2074Cb 0.90 -0.83 0.39 0.00 -0.02 0.00 0.00 39.34 39.78 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 3.93 1.68 0.71 2.72 0.00 0.58 0.76 103.07 113.45 2npu h GLY 2075Ca -0.19 -0.07 -0.08 0.00 0.00 0.00 0.00 47.33 46.99 2npu h GLY 2075CO 0.02 -0.51 -0.25 -0.09 0.00 0.00 0.00 176.54 175.71 2npu h ARG 2076N 0.16 0.35 -0.14 4.80 1.12 -1.73 -2.23 114.38 116.72 2npu h ARG 2076Ca 0.66 -0.24 0.04 0.00 -1.11 0.00 0.00 59.98 59.33 2npu h ARG 2076Cb 1.48 0.04 -0.04 0.00 -0.01 0.00 0.00 29.97 31.43 2npu h ARG 2076CO -0.72 0.85 -0.11 -0.44 -3.11 0.00 0.00 179.97 176.45 2npu h ASP 2077N -0.09 -0.34 -0.51 -3.80 5.19 -0.46 0.19 116.42 116.61 2npu h ASP 2077Ca -0.00 0.07 0.07 0.00 -0.62 0.00 0.00 57.03 56.55 2npu h ASP 2077Cb 0.86 0.17 -0.03 0.00 0.18 0.00 0.00 39.33 40.51 2npu h ASP 2077CO 0.05 -0.14 0.34 -0.07 -3.12 0.00 0.00 179.24 176.30 2npu h LEU 2078N -0.12 0.36 -0.28 1.55 3.38 0.25 -1.02 115.31 119.44 2npu h LEU 2078Ca 0.09 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2078Cb 0.24 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 2npu h LEU 2078CO -0.21 0.24 -0.07 0.24 0.09 0.00 0.00 178.44 178.73 2npu h MET 2079N 0.42 0.55 0.87 1.13 2.86 -0.27 -0.43 114.93 120.05 2npu h MET 2079Ca 0.22 -0.21 -0.04 0.00 -2.06 0.00 0.00 59.70 57.61 2npu h MET 2079Cb 0.35 -0.03 0.01 0.00 0.06 0.00 0.00 31.60 31.99 2npu h MET 2079CO -0.06 0.75 -0.42 1.49 1.06 0.00 0.00 176.91 179.74 2npu h GLU 2080N 0.30 -1.12 -0.93 1.72 4.81 0.46 -0.48 114.58 119.33 2npu h GLU 2080Ca 0.07 0.08 0.13 0.00 -0.13 0.00 0.00 59.36 59.51 2npu h GLU 2080Cb 0.55 0.25 -0.09 0.00 0.63 0.00 0.00 28.75 30.10 2npu h GLU 2080CO 0.03 -0.75 0.55 0.00 -0.73 0.00 0.00 179.01 178.11 2npu h ALA 2081N -1.03 1.42 -0.98 2.92 0.00 -1.29 0.18 119.26 120.48 2npu h ALA 2081Ca -0.12 0.05 0.06 0.00 0.00 0.00 0.00 54.91 54.89 2npu h ALA 2081Cb 0.89 -0.13 -0.06 0.00 0.00 0.00 0.00 17.79 18.49 2npu h ALA 2081CO 0.20 0.08 0.64 0.37 0.00 0.00 0.00 179.25 180.53 2npu h GLN 2082N 0.83 1.14 -0.41 0.00 5.75 -0.72 0.20 115.11 121.91 2npu h GLN 2082Ca 0.48 -0.07 -0.09 0.00 -0.15 0.00 0.00 58.65 58.83 2npu h GLN 2082Cb 0.57 -0.26 -0.02 0.00 1.07 0.00 0.00 27.48 28.84 2npu h GLN 2082CO -0.30 0.76 -0.10 1.49 -2.65 0.00 0.00 178.83 178.02 2npu h GLU 2083N 1.18 0.72 0.00 1.69 4.81 0.99 -0.53 114.58 123.43 2npu h GLU 2083Ca 0.41 -0.23 -0.05 0.00 -0.13 0.00 0.00 59.36 59.36 2npu h GLU 2083Cb 0.12 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.42 2npu h GLU 2083CO -0.15 0.80 -0.25 -1.49 -0.73 0.00 0.00 179.01 177.19 2npu h TRP 2084N 0.65 0.00 0.35 0.92 4.06 -0.08 0.43 115.95 122.29 2npu h TRP 2084Ca 0.12 0.00 -0.02 0.00 2.06 0.00 0.00 58.89 61.05 2npu h TRP 2084Cb 0.55 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.72 2npu h TRP 2084CO 0.03 0.25 -0.17 0.00 -3.56 0.00 0.00 178.44 174.99 2npu h ARG 2086N -1.07 0.00 -0.19 0.00 0.11 -1.12 0.41 114.38 112.52 2npu h ARG 2086Ca -0.05 0.00 -0.18 0.00 0.10 0.00 0.00 59.98 59.86 2npu h ARG 2086Cb 0.44 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.52 2npu h ARG 2086CO 0.08 0.28 -0.60 -0.22 0.10 0.00 0.00 179.97 179.60 2npu h LYS 2087N 0.00 0.62 0.11 0.08 3.11 -0.15 -0.68 116.57 119.67 2npu h LYS 2087Ca -0.00 -0.42 -0.16 0.00 -2.81 0.00 0.00 60.65 57.25 2npu h LYS 2087Cb 0.57 0.06 0.02 0.00 -1.00 0.00 0.00 32.23 31.88 2npu h LYS 2087CO 0.04 1.04 -0.71 -0.92 -2.81 0.00 0.00 179.45 176.08 2npu h TYR 2088N 0.47 0.50 -0.74 1.91 3.20 -0.31 -2.77 116.97 119.22 2npu h TYR 2088Ca -0.00 -0.35 -0.02 0.00 3.14 0.00 0.00 58.73 61.50 2npu h TYR 2088Cb 1.17 -0.03 -0.04 0.00 1.54 0.00 0.00 36.73 39.38 2npu h TYR 2088CO 0.06 1.26 0.39 0.52 -1.64 0.00 0.00 178.16 178.75 2npu h MET 2089N -0.39 1.04 0.69 1.82 2.86 -0.25 -1.87 114.93 118.82 2npu h MET 2089Ca -0.12 -0.12 -0.03 0.00 -2.06 0.00 0.00 59.70 57.36 2npu h MET 2089Cb 1.54 -0.20 0.01 0.00 0.06 0.00 0.00 31.60 33.00 2npu h MET 2089CO 0.13 0.77 -0.33 -0.22 1.06 0.00 0.00 176.91 178.33 2npu h LYS 2090N 1.04 -0.89 -0.12 1.72 1.63 -1.21 -3.45 116.57 115.29 2npu h LYS 2090Ca 0.26 0.06 0.01 0.00 -0.85 0.00 0.00 60.65 60.13 2npu h LYS 2090Cb 0.05 0.20 -0.15 0.00 -0.60 0.00 0.00 32.23 31.73 2npu h LYS 2090CO -0.04 -0.57 -0.09 0.45 -3.45 0.00 0.00 179.45 175.75 2npu n SER 2091N -5.41 -1.33 0.00 4.20 2.88 -1.06 -5.10 113.62 107.80 2npu n SER 2091Ca -0.12 -0.96 0.00 0.00 -1.33 0.00 0.00 58.87 56.45 2npu n SER 2091Cb 0.38 0.68 0.00 0.00 -0.75 0.00 0.00 64.21 64.52 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 2.42 5.50 3.24 0.46 0.00 -0.72 -4.83 105.19 111.26 2npu n GLY 2092Ca 0.10 -1.18 -0.10 0.00 0.00 0.00 0.00 46.02 44.84 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 1.00 -0.04 0.43 1.61 3.84 -1.26 -4.99 114.94 115.53 2npu s ASN 2093Ca 0.00 -0.42 0.25 0.00 0.21 0.00 0.00 52.86 52.91 2npu s ASN 2093Cb 0.00 0.37 1.28 0.00 -0.55 0.00 0.00 41.25 42.35 2npu s ASN 2093CO 0.00 -0.70 1.71 1.62 -2.79 0.00 0.00 177.10 176.94 2npu h VAL 2094N 2.88 0.35 -0.64 -5.21 3.04 -1.98 0.67 116.25 115.36 2npu h VAL 2094Ca -0.33 -0.08 0.13 0.00 -1.01 0.00 0.00 66.70 65.41 2npu h VAL 2094Cb 1.21 0.10 -0.11 0.00 -2.01 0.00 0.00 31.29 30.48 2npu h VAL 2094CO 0.50 0.04 0.00 0.50 -1.01 0.00 0.00 177.57 177.61 2npu h LYS 2095N 0.23 0.11 -0.51 4.17 3.64 -1.98 1.61 116.57 123.85 2npu h LYS 2095Ca 0.68 -0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.95 2npu h LYS 2095Cb 2.02 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 33.80 2npu h LYS 2095CO -0.31 0.08 -0.11 -0.44 -2.27 0.00 0.00 179.45 176.39 2npu h ASP 2096N 0.12 0.95 -0.28 4.20 3.32 -0.03 -1.09 116.42 123.61 2npu h ASP 2096Ca 0.33 -0.31 -0.01 0.00 0.02 0.00 0.00 57.03 57.06 2npu h ASP 2096Cb 0.55 -0.26 -0.01 0.00 0.22 0.00 0.00 39.33 39.83 2npu h ASP 2096CO -0.55 1.07 0.13 0.25 -1.72 0.00 0.00 179.24 178.42 2npu h LEU 2097N 0.85 0.37 -0.75 1.55 5.85 0.09 -1.54 115.31 121.73 2npu h LEU 2097Ca 0.13 -0.14 0.02 0.00 0.84 0.00 0.00 57.88 58.73 2npu h LEU 2097Cb 0.66 -0.10 -0.04 0.00 0.37 0.00 0.00 40.66 41.55 2npu h LEU 2097CO 0.05 0.41 0.49 0.74 -0.34 0.00 0.00 178.44 179.78 2npu h THR 2098N 0.31 1.15 -0.15 1.05 2.02 0.23 -1.04 112.91 116.48 2npu h THR 2098Ca 0.09 -0.33 0.03 0.00 0.77 0.00 0.00 66.41 66.97 2npu h THR 2098Cb 0.14 0.09 -0.03 0.00 -1.74 0.00 0.00 68.15 66.62 2npu h THR 2098CO -0.01 0.18 -0.03 -0.61 0.37 0.00 0.00 175.52 175.42 2npu h GLN 2099N 0.97 0.01 -0.70 6.66 4.15 -0.83 0.31 115.11 125.67 2npu h GLN 2099Ca 0.29 -0.00 0.05 0.00 0.77 0.00 0.00 58.65 59.76 2npu h GLN 2099Cb -0.05 -0.00 -0.05 0.00 0.21 0.00 0.00 27.48 27.58 2npu h GLN 2099CO -0.09 0.01 0.41 0.00 -1.93 0.00 0.00 178.83 177.23 2npu h ALA 2100N 1.15 0.94 -0.26 3.38 0.00 -0.84 0.19 119.26 123.82 2npu h ALA 2100Ca 0.07 0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 2npu h ALA 2100Cb 0.11 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 2npu h ALA 2100CO -0.15 0.12 0.02 -1.49 0.00 0.00 0.00 179.25 177.75 2npu h TRP 2101N 0.77 0.38 0.05 0.00 4.06 -0.38 -1.41 115.95 119.42 2npu h TRP 2101Ca 0.31 -0.02 -0.00 0.00 2.06 0.00 0.00 58.89 61.23 2npu h TRP 2101Cb 0.15 -0.12 0.00 0.00 -1.00 0.00 0.00 29.16 28.19 2npu h TRP 2101CO -0.06 0.37 -0.03 0.22 -3.56 0.00 0.00 178.44 175.39 2npu h ASP 2102N 0.37 -0.06 -0.02 -3.49 1.82 0.25 0.36 116.42 115.64 2npu h ASP 2102Ca 0.09 -0.12 0.03 0.00 -0.39 0.00 0.00 57.03 56.64 2npu h ASP 2102Cb 0.22 0.02 -0.04 0.00 0.68 0.00 0.00 39.33 40.21 2npu h ASP 2102CO 0.00 0.08 -0.20 -0.07 -1.61 0.00 0.00 179.24 177.44 2npu h LEU 2103N -0.20 -0.61 -0.42 2.28 4.07 -0.50 -1.43 115.31 118.50 2npu h LEU 2103Ca -0.01 0.09 0.04 0.00 0.08 0.00 0.00 57.88 58.08 2npu h LEU 2103Cb 0.18 0.26 -0.04 0.00 1.08 0.00 0.00 40.66 42.13 2npu h LEU 2103CO 0.01 -0.27 0.19 1.88 -1.08 0.00 0.00 178.44 179.17 2npu h TYR 2104N -0.32 0.34 -0.61 1.13 0.05 -1.13 -1.61 116.97 114.83 2npu h TYR 2104Ca 0.07 0.02 0.13 0.00 0.05 0.00 0.00 58.73 58.99 2npu h TYR 2104Cb 0.40 -0.09 -0.10 0.00 1.01 0.00 0.00 36.73 37.95 2npu h TYR 2104CO -0.26 0.16 -0.01 -0.92 -1.05 0.00 0.00 178.16 176.08 2npu h TYR 2105N 0.38 -0.07 -0.66 4.88 5.03 0.36 1.57 116.97 128.46 2npu h TYR 2105Ca 0.19 0.05 -0.03 0.00 2.58 0.00 0.00 58.73 61.51 2npu h TYR 2105Cb 0.13 0.12 -0.03 0.00 1.55 0.00 0.00 36.73 38.50 2npu h TYR 2105CO -0.12 -0.17 0.28 0.45 -1.32 0.00 0.00 178.16 177.27 2npu h HIS 2106N 0.11 0.97 0.35 -3.82 3.86 -0.72 1.52 115.15 117.43 2npu h HIS 2106Ca 0.31 -0.06 -0.02 0.00 -1.16 0.00 0.00 60.37 59.45 2npu h HIS 2106Cb 0.50 -0.30 0.00 0.00 1.06 0.00 0.00 27.41 28.68 2npu h HIS 2106CO -0.37 0.74 -0.17 0.28 0.86 0.00 0.00 177.93 179.27 2npu h VAL 2107N 0.95 0.46 0.00 2.45 2.07 0.41 0.12 116.25 122.72 2npu h VAL 2107Ca 0.23 -0.70 -0.03 0.00 0.82 0.00 0.00 66.70 67.02 2npu h VAL 2107Cb 0.17 0.72 -0.00 0.00 -1.52 0.00 0.00 31.29 30.65 2npu h VAL 2107CO -0.02 0.10 -0.15 -0.26 0.02 0.00 0.00 177.57 177.25 2npu h PHE 2108N -0.95 0.00 0.00 1.57 -1.00 0.22 -0.90 116.94 115.88 2npu h PHE 2108Ca -0.05 0.00 -0.18 0.00 2.81 0.00 0.00 57.97 60.55 2npu h PHE 2108Cb 0.52 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 40.06 2npu h PHE 2108CO 0.03 0.15 -0.84 -0.09 -1.61 0.00 0.00 178.31 175.95 2npu h ARG 2109N 0.00 0.04 0.05 1.51 2.43 0.22 -3.28 114.38 115.36 2npu h ARG 2109Ca -0.00 -0.05 -0.00 0.00 -0.81 0.00 0.00 59.98 59.12 2npu h ARG 2109Cb 0.29 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 29.85 2npu h ARG 2109CO 0.02 0.86 -0.03 0.00 -1.51 0.00 0.00 179.97 179.31 2npu h ARG 2110N 0.02 -0.07 -1.61 0.20 2.47 0.27 -0.86 114.38 114.80 2npu h ARG 2110Ca -0.02 0.00 0.48 0.00 -1.26 0.00 0.00 59.98 59.18 2npu h ARG 2110Cb 1.48 0.02 -0.08 0.00 -1.65 0.00 0.00 29.97 29.73 2npu h ARG 2110CO 0.11 0.49 1.14 -0.84 0.56 0.00 0.00 179.97 181.43 2npu h ILE 2111N -0.70 0.15 0.00 2.04 3.07 -1.29 0.25 117.51 121.04 2npu h ILE 2111Ca -0.01 -0.01 -0.08 0.00 1.55 0.00 0.00 64.86 66.32 2npu h ILE 2111Cb 0.59 0.12 -0.01 0.00 -0.27 0.00 0.00 36.82 37.25 2npu h ILE 2111CO 0.01 0.01 -0.51 0.28 -1.05 0.00 0.00 178.15 176.88 2npu h SER 2112N 0.03 0.00 -1.08 2.16 0.02 -1.60 -3.46 113.55 109.62 2npu h SER 2112Ca 0.81 -0.44 -0.80 0.00 -0.84 0.00 0.00 61.79 60.51 2npu h SER 2112Cb 3.07 0.00 0.04 0.00 0.14 0.00 0.00 62.40 65.65 2npu h SER 2112CO -0.10 1.01 0.28 0.29 -1.14 0.00 0.00 176.83 177.17 2npu n LYS 2113N -4.59 0.14 0.00 3.45 4.76 0.89 -5.13 118.16 117.68 2npu n LYS 2113Ca -0.15 0.05 0.00 0.00 -2.87 0.00 0.00 58.31 55.34 2npu n LYS 2113Cb 0.41 -1.57 0.00 0.00 -1.84 0.00 0.00 35.03 32.03 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97