#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 3.06 0.00 0.03 -0.58 -1.26 -5.11 120.64 116.77 2npu n GLU 2015Ca 0.00 -0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 2npu n GLU 2015Cb 0.00 -1.14 0.00 0.00 -0.57 0.00 0.00 31.44 29.73 2npu n GLU 2015CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 2npu n LEU 2016N -2.21 0.00 -0.39 -4.62 -0.00 -1.26 -5.02 117.00 103.50 2npu n LEU 2016Ca -0.09 0.00 -0.10 0.00 -0.00 0.00 0.00 56.01 55.82 2npu n LEU 2016Cb 0.67 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 44.00 2npu n LEU 2016CO 0.11 0.00 0.48 -0.38 -0.00 0.00 0.00 177.39 177.60 2npu n ILE 2017N 0.00 -0.63 -3.83 1.96 5.41 -1.26 -4.83 119.36 116.18 2npu n ILE 2017Ca 0.00 2.33 -0.03 0.00 1.00 0.00 0.00 62.75 66.04 2npu n ILE 2017Cb 0.00 -2.89 0.01 0.00 -0.71 0.00 0.00 39.64 36.05 2npu n ILE 2017CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2npu s ARG 2018N -5.32 1.29 -0.02 0.38 3.03 -1.26 -4.89 118.95 112.17 2npu s ARG 2018Ca -0.11 -0.80 -0.19 0.00 2.03 0.00 0.00 55.73 56.67 2npu s ARG 2018Cb 0.10 0.38 -0.05 0.00 -1.03 0.00 0.00 34.95 34.35 2npu s ARG 2018CO 0.57 -0.60 0.53 0.08 -1.13 0.00 0.00 175.30 174.75 2npu s VAL 2019N -2.51 4.96 -0.05 4.99 1.01 -1.26 -4.96 120.40 122.58 2npu s VAL 2019Ca 0.19 1.10 0.23 0.00 0.00 0.00 0.00 61.98 63.49 2npu s VAL 2019Cb -0.02 -3.86 0.23 0.00 0.00 0.00 0.00 36.38 32.73 2npu s VAL 2019CO 0.04 0.45 1.71 1.55 0.00 0.00 0.00 175.10 178.85 2npu h PRO 2020N 5.50 0.00 -1.60 2.72 0.13 -2.01 -3.17 132.00 133.57 2npu h PRO 2020Ca -0.46 0.00 -0.71 0.00 -0.87 0.00 0.00 66.00 63.96 2npu h PRO 2020Cb 1.20 0.00 -0.30 0.00 0.13 0.00 0.00 31.00 32.03 2npu h PRO 2020CO 0.68 0.23 0.67 -0.89 -0.23 0.00 0.00 178.00 178.46 2npu n ILE 2021N -3.26 3.39 -4.51 -3.56 5.41 -1.26 -4.40 119.36 111.17 2npu n ILE 2021Ca 0.01 -4.02 -0.25 0.00 1.00 0.00 0.00 62.75 59.49 2npu n ILE 2021Cb 0.51 -1.22 -0.08 0.00 -0.71 0.00 0.00 39.64 38.14 2npu n ILE 2021CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 176.55 176.33 2npu s LEU 2022N -3.92 1.99 0.28 1.39 0.20 -1.20 -4.99 118.68 112.44 2npu s LEU 2022Ca 0.55 -1.67 0.01 0.00 0.69 0.00 0.00 54.13 53.71 2npu s LEU 2022Cb 0.45 -0.10 0.66 0.00 -0.43 0.00 0.00 46.19 46.77 2npu s LEU 2022CO -0.26 -0.93 1.69 -0.50 -0.29 0.00 0.00 176.35 176.06 2npu h TRP 2023N 1.80 0.51 -0.40 5.38 4.06 -1.92 1.72 115.95 127.09 2npu h TRP 2023Ca -0.35 0.04 0.11 0.00 2.06 0.00 0.00 58.89 60.76 2npu h TRP 2023Cb 1.27 -0.09 -0.02 0.00 -1.00 0.00 0.00 29.16 29.33 2npu h TRP 2023CO 1.48 -0.08 0.71 0.45 -3.56 0.00 0.00 178.44 177.44 2npu h HIS 2024N 0.34 0.00 -0.18 0.49 3.86 -1.93 1.70 115.15 119.43 2npu h HIS 2024Ca 0.52 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.58 2npu h HIS 2024Cb 0.98 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.44 2npu h HIS 2024CO -0.19 0.00 -0.53 1.49 0.86 0.00 0.00 177.93 179.56 2npu h GLU 2025N 0.00 0.52 -0.01 2.45 4.81 0.24 -0.54 114.58 122.05 2npu h GLU 2025Ca 0.19 -0.32 -0.17 0.00 -0.13 0.00 0.00 59.36 58.93 2npu h GLU 2025Cb 1.61 0.03 -0.02 0.00 0.63 0.00 0.00 28.75 31.01 2npu h GLU 2025CO -0.00 0.92 -0.75 0.00 -0.73 0.00 0.00 179.01 178.45 2npu h MET 2026N 0.40 0.12 -0.09 1.92 -0.00 0.25 0.14 114.93 117.67 2npu h MET 2026Ca 0.01 -0.11 -0.21 0.00 -0.00 0.00 0.00 59.70 59.39 2npu h MET 2026Cb 1.06 0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.69 2npu h MET 2026CO 0.10 0.81 -0.81 -1.49 -0.00 0.00 0.00 176.91 175.52 2npu h TRP 2027N 0.07 0.82 0.38 -0.10 4.06 -1.28 1.40 115.95 121.32 2npu h TRP 2027Ca -0.02 -0.38 -0.02 0.00 2.06 0.00 0.00 58.89 60.53 2npu h TRP 2027Cb 1.32 -0.12 0.00 0.00 -1.00 0.00 0.00 29.16 29.36 2npu h TRP 2027CO 0.01 1.19 -0.18 1.25 -3.56 0.00 0.00 178.44 177.15 2npu h HIS 2028N 0.39 -0.48 -0.26 0.49 -0.00 -1.01 -1.11 115.15 113.18 2npu h HIS 2028Ca -0.06 -0.01 -0.14 0.00 -0.00 0.00 0.00 60.37 60.17 2npu h HIS 2028Cb 1.42 0.16 -0.01 0.00 -0.00 0.00 0.00 27.41 28.98 2npu h HIS 2028CO 0.07 -0.15 -0.40 1.05 -0.00 0.00 0.00 177.93 178.50 2npu h GLU 2029N -0.96 0.61 0.43 5.26 -0.00 -1.04 0.08 114.58 118.97 2npu h GLU 2029Ca -0.05 -0.31 -0.02 0.00 -0.00 0.00 0.00 59.36 58.98 2npu h GLU 2029Cb 0.54 0.01 0.00 0.00 -0.00 0.00 0.00 28.75 29.29 2npu h GLU 2029CO 0.09 0.90 -0.25 0.78 -0.00 0.00 0.00 179.01 180.53 2npu h GLY 2030N 1.02 -0.79 1.95 1.06 0.00 0.19 -1.57 103.07 104.93 2npu h GLY 2030Ca 0.04 0.32 -0.01 0.00 0.00 0.00 0.00 47.33 47.68 2npu h GLY 2030CO 0.08 -0.28 -0.04 -2.00 0.00 0.00 0.00 176.54 174.31 2npu h LEU 2031N -0.63 0.06 -0.19 3.11 5.85 -1.27 -0.28 115.31 121.97 2npu h LEU 2031Ca -0.06 -0.00 0.05 0.00 0.84 0.00 0.00 57.88 58.71 2npu h LEU 2031Cb 0.50 -0.02 -0.06 0.00 0.37 0.00 0.00 40.66 41.45 2npu h LEU 2031CO 0.07 0.11 -0.18 -0.33 -0.34 0.00 0.00 178.44 177.77 2npu h GLU 2032N 0.07 -0.19 0.03 1.25 4.39 -0.65 1.48 114.58 120.96 2npu h GLU 2032Ca 0.02 0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.73 2npu h GLU 2032Cb 0.11 0.04 0.00 0.00 -0.10 0.00 0.00 28.75 28.81 2npu h GLU 2032CO 0.01 -0.13 -0.02 1.49 -1.16 0.00 0.00 179.01 179.20 2npu h GLU 2033N -0.20 -0.05 -0.85 2.33 4.81 -0.77 0.17 114.58 120.03 2npu h GLU 2033Ca 0.12 0.00 0.16 0.00 -0.13 0.00 0.00 59.36 59.51 2npu h GLU 2033Cb 0.37 0.01 -0.10 0.00 0.63 0.00 0.00 28.75 29.66 2npu h GLU 2033CO -0.30 0.59 0.42 0.00 -0.73 0.00 0.00 179.01 178.99 2npu h ALA 2034N 0.13 1.30 -0.02 2.92 0.00 -0.91 0.44 119.26 123.11 2npu h ALA 2034Ca -0.00 0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 2npu h ALA 2034Cb 0.66 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.47 2npu h ALA 2034CO 0.01 -0.14 -0.07 0.66 0.00 0.00 0.00 179.25 179.70 2npu h SER 2035N 0.57 0.11 -0.39 0.00 4.64 0.20 0.21 113.55 118.90 2npu h SER 2035Ca 0.48 -0.61 0.08 0.00 -0.47 0.00 0.00 61.79 61.27 2npu h SER 2035Cb 0.73 -0.03 -0.08 0.00 -0.31 0.00 0.00 62.40 62.70 2npu h SER 2035CO -0.39 0.70 -0.20 0.03 -0.87 0.00 0.00 176.83 176.10 2npu h ARG 2036N -0.48 -0.13 -0.15 4.77 3.08 0.55 1.47 114.38 123.49 2npu h ARG 2036Ca -0.00 0.01 -0.04 0.00 0.07 0.00 0.00 59.98 60.01 2npu h ARG 2036Cb 0.69 0.03 -0.00 0.00 0.08 0.00 0.00 29.97 30.76 2npu h ARG 2036CO 0.02 -0.09 -0.07 1.37 -1.07 0.00 0.00 179.97 180.13 2npu h LEU 2037N -0.13 0.32 -0.13 3.04 8.10 -0.24 1.27 115.31 127.55 2npu h LEU 2037Ca 0.19 -0.41 0.04 0.00 0.11 0.00 0.00 57.88 57.81 2npu h LEU 2037Cb 0.43 -0.09 -0.05 0.00 -0.44 0.00 0.00 40.66 40.51 2npu h LEU 2037CO -0.47 0.66 -0.17 0.22 -4.11 0.00 0.00 178.44 174.57 2npu h TYR 2038N -0.02 -0.45 -0.04 0.17 3.20 0.35 1.71 116.97 121.91 2npu h TYR 2038Ca 0.03 0.02 -0.09 0.00 3.14 0.00 0.00 58.73 61.84 2npu h TYR 2038Cb 0.54 0.22 0.01 0.00 1.54 0.00 0.00 36.73 39.03 2npu h TYR 2038CO 0.06 -0.25 -0.32 0.74 -1.64 0.00 0.00 178.16 176.75 2npu h PHE 2039N -0.22 0.40 0.50 -3.82 0.04 0.20 -3.34 116.94 110.70 2npu h PHE 2039Ca 0.10 -0.19 -0.02 0.00 2.80 0.00 0.00 57.97 60.65 2npu h PHE 2039Cb 0.36 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.46 2npu h PHE 2039CO -0.28 0.95 -0.24 0.78 -0.60 0.00 0.00 178.31 178.92 2npu h GLY 2040N -0.27 -0.70 -3.09 -1.45 0.00 0.18 -3.44 103.07 94.30 2npu h GLY 2040Ca -0.03 0.26 -0.63 0.00 0.00 0.00 0.00 47.33 46.92 2npu h GLY 2040CO 0.07 -0.25 -0.77 1.85 0.00 0.00 0.00 176.54 177.43 2npu s GLU 2041N -6.09 1.75 -0.19 4.80 2.56 0.58 -5.02 118.70 117.09 2npu s GLU 2041Ca -0.16 -1.48 -0.03 0.00 0.00 0.00 0.00 54.97 53.30 2npu s GLU 2041Cb 0.04 -1.95 -0.03 0.00 2.00 0.00 0.00 34.13 34.20 2npu s GLU 2041CO 0.63 0.40 2.76 2.89 -0.56 0.00 0.00 175.26 181.38 2npu n ARG 2042N 0.01 1.89 -3.75 4.30 -4.01 -1.26 -3.85 116.66 109.99 2npu n ARG 2042Ca -0.11 -1.31 -0.29 0.00 -1.04 0.00 0.00 57.85 55.11 2npu n ARG 2042Cb 0.57 -1.78 -0.13 0.00 -3.04 0.00 0.00 32.46 28.08 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 -3.04 0.00 0.00 177.63 173.79 2npu s ASN 2043N 1.17 3.72 0.15 2.89 -0.87 -1.26 -4.92 114.94 115.81 2npu s ASN 2043Ca 0.45 -2.95 0.15 0.00 -1.57 0.00 0.00 52.86 48.94 2npu s ASN 2043Cb 0.26 -1.17 0.71 0.00 -0.02 0.00 0.00 41.25 41.03 2npu s ASN 2043CO -0.06 -0.22 1.47 1.33 -2.57 0.00 0.00 177.10 177.05 2npu n VAL 2044N 3.12 1.19 -0.34 1.60 0.24 -1.26 -2.33 118.33 120.56 2npu n VAL 2044Ca 0.12 0.42 0.15 0.00 -2.04 0.00 0.00 64.34 62.99 2npu n VAL 2044Cb 0.36 -1.33 0.37 0.00 -1.47 0.00 0.00 33.84 31.76 2npu n VAL 2044CO 0.00 0.00 0.00 0.07 -2.14 0.00 0.00 176.83 174.76 2npu h LYS 2045N 0.00 0.64 -0.67 7.34 5.09 -1.97 0.22 116.57 127.23 2npu h LYS 2045Ca 0.00 -0.04 0.08 0.00 0.09 0.00 0.00 60.65 60.78 2npu h LYS 2045Cb 0.17 -0.15 -0.06 0.00 0.10 0.00 0.00 32.23 32.29 2npu h LYS 2045CO 0.00 0.43 0.34 0.78 -2.09 0.00 0.00 179.45 178.91 2npu h GLY 2046N 0.66 0.99 0.73 0.07 0.00 -1.83 0.87 103.07 104.56 2npu h GLY 2046Ca 0.58 -0.22 -0.02 0.00 0.00 0.00 0.00 47.33 47.67 2npu h GLY 2046CO -0.37 0.09 -0.20 1.98 0.00 0.00 0.00 176.54 178.05 2npu h MET 2047N 0.60 -0.53 -0.74 4.80 1.85 -0.81 0.12 114.93 120.22 2npu h MET 2047Ca 0.32 0.04 0.15 0.00 -0.61 0.00 0.00 59.70 59.60 2npu h MET 2047Cb 0.29 0.12 -0.10 0.00 0.43 0.00 0.00 31.60 32.34 2npu h MET 2047CO -0.23 -0.23 0.24 0.74 -0.40 0.00 0.00 176.91 177.03 2npu h PHE 2048N -0.83 0.40 0.00 1.39 0.04 -1.04 1.30 116.94 118.21 2npu h PHE 2048Ca -0.06 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.75 2npu h PHE 2048Cb 0.54 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.63 2npu h PHE 2048CO 0.01 -0.01 0.00 1.05 -0.60 0.00 0.00 178.31 178.76 2npu h GLU 2049N 0.36 0.00 0.10 1.51 -0.00 -0.78 0.49 114.58 116.25 2npu h GLU 2049Ca 0.42 0.00 -0.24 0.00 -0.00 0.00 0.00 59.36 59.54 2npu h GLU 2049Cb 0.67 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 29.42 2npu h GLU 2049CO -0.45 0.00 -1.19 0.28 -0.00 0.00 0.00 179.01 177.64 2npu h VAL 2050N 0.00 1.15 0.05 -1.06 2.07 0.33 -3.34 116.25 115.44 2npu h VAL 2050Ca 0.00 -2.39 -0.21 0.00 0.82 0.00 0.00 66.70 64.92 2npu h VAL 2050Cb 0.64 2.79 0.02 0.00 -1.52 0.00 0.00 31.29 33.22 2npu h VAL 2050CO 0.00 0.65 -0.86 -0.07 0.02 0.00 0.00 177.57 177.32 2npu h LEU 2051N -0.45 0.67 -0.85 2.57 3.38 0.13 -2.43 115.31 118.33 2npu h LEU 2051Ca -0.26 -0.80 0.12 0.00 0.09 0.00 0.00 57.88 57.03 2npu h LEU 2051Cb 1.63 -0.21 -0.13 0.00 0.09 0.00 0.00 40.66 42.04 2npu h LEU 2051CO 0.04 1.39 -0.36 -0.62 0.09 0.00 0.00 178.44 178.98 2npu n GLU 2052N -4.04 -0.23 -0.02 1.13 -0.58 0.17 0.28 120.64 117.35 2npu n GLU 2052Ca -0.12 1.30 -0.12 0.00 -0.42 0.00 0.00 57.16 57.80 2npu n GLU 2052Cb 0.80 -1.93 -0.10 0.00 -0.57 0.00 0.00 31.44 29.65 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 -0.06 -0.28 3.49 0.13 -1.68 -0.62 132.00 132.98 2npu h PRO 2053Ca 0.27 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.46 2npu h PRO 2053Cb 0.48 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.55 2npu h PRO 2053CO -0.83 0.58 -0.39 -0.07 -0.23 0.00 0.00 178.00 177.05 2npu h LEU 2054N -0.81 -1.26 0.24 1.56 4.07 -0.61 1.94 115.31 120.44 2npu h LEU 2054Ca -0.01 0.19 -0.01 0.00 0.08 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.66 0.54 0.00 0.00 1.08 0.00 0.00 40.66 42.95 2npu h LEU 2054CO 0.01 -0.38 -0.11 0.45 -1.08 0.00 0.00 178.44 177.33 2npu h HIS 2055N -0.37 -0.30 -0.32 1.13 3.86 0.40 -1.97 115.15 117.57 2npu h HIS 2055Ca 0.12 -0.01 0.07 0.00 -1.16 0.00 0.00 60.37 59.39 2npu h HIS 2055Cb 0.58 0.10 -0.07 0.00 1.06 0.00 0.00 27.41 29.08 2npu h HIS 2055CO -0.53 -0.18 -0.17 0.00 0.86 0.00 0.00 177.93 177.90 2npu h ALA 2056N 0.44 0.07 -1.00 2.45 0.00 -0.15 0.16 119.26 121.24 2npu h ALA 2056Ca -0.03 0.12 0.23 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2056Cb 0.25 0.41 -0.09 0.00 0.00 0.00 0.00 17.79 18.35 2npu h ALA 2056CO 0.05 -0.56 0.64 1.98 0.00 0.00 0.00 179.25 181.36 2npu h MET 2057N -0.12 0.47 -0.06 0.00 -1.53 0.33 0.67 114.93 114.68 2npu h MET 2057Ca 0.17 -0.03 -0.11 0.00 -3.44 0.00 0.00 59.70 56.28 2npu h MET 2057Cb 0.38 -0.11 -0.01 0.00 -0.55 0.00 0.00 31.60 31.31 2npu h MET 2057CO -0.40 0.31 -0.48 0.52 0.14 0.00 0.00 176.91 177.00 2npu h MET 2058N 0.48 0.16 0.04 0.39 2.86 0.05 1.55 114.93 120.46 2npu h MET 2058Ca 0.56 -0.08 -0.00 0.00 -2.06 0.00 0.00 59.70 58.11 2npu h MET 2058Cb 1.28 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.95 2npu h MET 2058CO -0.29 0.61 -0.02 0.93 1.06 0.00 0.00 176.91 179.20 2npu h GLU 2059N 0.13 -0.06 0.00 1.72 5.08 0.12 -3.30 114.58 118.27 2npu h GLU 2059Ca 0.01 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 2npu h GLU 2059Cb 0.90 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.16 2npu h GLU 2059CO 0.07 -0.04 -0.06 0.07 -1.00 0.00 0.00 179.01 178.06 2npu h ARG 2060N -0.59 0.00 -3.18 2.33 0.11 -0.57 -3.33 114.38 109.14 2npu h ARG 2060Ca -0.01 0.00 -0.65 0.00 0.10 0.00 0.00 59.98 59.42 2npu h ARG 2060Cb 0.04 0.00 -0.39 0.00 1.11 0.00 0.00 29.97 30.73 2npu h ARG 2060CO 0.01 0.06 -0.38 0.20 0.10 0.00 0.00 179.97 179.95 2npu s GLY 2061N -4.21 3.00 0.00 0.08 0.00 0.53 -5.03 107.32 101.69 2npu s GLY 2061Ca 0.01 -3.84 0.00 0.00 0.00 0.00 0.00 44.72 40.89 2npu s GLY 2061CO 0.58 1.12 0.00 -1.55 0.00 0.00 0.00 173.10 173.25 2npu n PRO 2062N 2.12 0.73 0.00 2.90 -0.04 -1.24 -4.00 135.00 135.46 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 0.94 -0.04 0.00 0.00 175.50 176.40 2npu n GLN 2063N -0.22 0.00 -0.93 0.54 -0.06 -1.26 -5.04 117.38 110.40 2npu n GLN 2063Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 55.00 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 -4.06 0.00 0.00 30.24 26.18 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 -0.20 0.00 0.00 177.06 177.11 2npu n THR 2064N -1.51 0.00 0.21 1.69 -2.24 -1.26 -4.98 114.28 106.20 2npu n THR 2064Ca 0.00 0.00 0.06 0.00 -2.27 0.00 0.00 64.05 61.84 2npu n THR 2064Cb 0.00 0.00 0.48 0.00 -2.10 0.00 0.00 70.33 68.71 2npu n THR 2064CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 2npu h LEU 2065N 0.00 0.00 -0.27 3.22 7.12 -2.03 0.12 115.31 123.47 2npu h LEU 2065Ca 0.00 0.00 -0.11 0.00 0.13 0.00 0.00 57.88 57.90 2npu h LEU 2065Cb 0.00 0.00 -0.00 0.00 -0.53 0.00 0.00 40.66 40.13 2npu h LEU 2065CO 0.00 0.27 -0.25 0.11 -0.13 0.00 0.00 178.44 178.44 2npu h LYS 2066N 0.00 0.64 0.00 1.25 1.79 -2.02 -2.80 116.57 115.43 2npu h LYS 2066Ca -0.00 -0.33 0.00 0.00 -2.18 0.00 0.00 60.65 58.14 2npu h LYS 2066Cb 0.54 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.20 2npu h LYS 2066CO 0.04 0.93 0.00 1.49 -1.08 0.00 0.00 179.45 180.83 2npu h GLU 2067N 0.37 0.00 -0.47 3.15 4.57 -1.82 -3.10 114.58 117.28 2npu h GLU 2067Ca 0.05 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 58.18 2npu h GLU 2067Cb 0.80 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.37 2npu h GLU 2067CO 0.06 0.00 0.12 1.15 -1.18 0.00 0.00 179.01 179.17 2npu h THR 2068N 0.00 1.20 -0.05 0.32 2.02 -0.51 -1.63 112.91 114.26 2npu h THR 2068Ca 0.00 -0.71 -0.12 0.00 0.77 0.00 0.00 66.41 66.35 2npu h THR 2068Cb 0.76 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 67.87 2npu h THR 2068CO 0.00 0.26 -0.53 0.28 0.37 0.00 0.00 175.52 175.90 2npu h SER 2069N 0.69 0.16 0.19 4.18 0.02 -1.50 -1.63 113.55 115.65 2npu h SER 2069Ca 0.16 -0.08 -0.01 0.00 -0.84 0.00 0.00 61.79 61.01 2npu h SER 2069Cb 0.24 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 62.74 2npu h SER 2069CO -0.00 0.67 -0.09 0.15 -1.14 0.00 0.00 176.83 176.41 2npu h PHE 2070N 0.12 -0.24 0.00 3.45 3.04 -1.42 1.37 116.94 123.27 2npu h PHE 2070Ca 0.00 -0.01 -0.03 0.00 3.98 0.00 0.00 57.97 61.91 2npu h PHE 2070Cb 0.98 0.08 -0.00 0.00 2.56 0.00 0.00 35.95 39.56 2npu h PHE 2070CO 0.01 0.08 -0.16 -0.97 -2.02 0.00 0.00 178.31 175.25 2npu h ASN 2071N -0.56 0.00 0.02 0.41 -0.73 -1.35 -2.41 115.58 110.96 2npu h ASN 2071Ca -0.03 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.14 2npu h ASN 2071Cb 0.42 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.01 2npu h ASN 2071CO 0.04 0.16 -0.01 1.56 -0.37 0.00 0.00 177.43 178.81 2npu h GLN 2072N 0.00 -0.03 -0.90 6.67 1.08 -1.06 1.83 115.11 122.69 2npu h GLN 2072Ca -0.00 0.00 0.24 0.00 -1.45 0.00 0.00 58.65 57.44 2npu h GLN 2072Cb 0.30 0.01 -0.16 0.00 -0.05 0.00 0.00 27.48 27.57 2npu h GLN 2072CO 0.02 0.61 0.06 0.00 -0.95 0.00 0.00 178.83 178.57 2npu h ALA 2073N -0.28 1.09 0.00 3.87 0.00 0.20 0.44 119.26 124.57 2npu h ALA 2073Ca -0.00 0.29 0.00 0.00 0.00 0.00 0.00 54.91 55.20 2npu h ALA 2073Cb 0.66 0.49 0.00 0.00 0.00 0.00 0.00 17.79 18.94 2npu h ALA 2073CO 0.01 -0.51 -1.33 0.66 0.00 0.00 0.00 179.25 178.07 2npu n TYR 2074N -5.40 0.11 -0.33 0.00 4.01 -0.92 -4.38 117.16 110.24 2npu n TYR 2074Ca 0.20 0.03 0.32 0.00 -0.16 0.00 0.00 57.90 58.30 2npu n TYR 2074Cb 0.67 -0.33 0.59 0.00 -0.31 0.00 0.00 39.34 39.96 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 1.37 -0.74 0.07 2.72 0.00 0.62 0.18 105.19 109.41 2npu n GLY 2075Ca 0.01 0.78 -0.12 0.00 0.00 0.00 0.00 46.02 46.69 2npu n GLY 2075CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2npu h ARG 2076N 0.00 -0.01 -0.00 1.61 2.47 -1.75 -2.82 114.38 113.87 2npu h ARG 2076Ca 0.83 0.00 0.03 0.00 -1.26 0.00 0.00 59.98 59.58 2npu h ARG 2076Cb 2.28 0.00 -0.04 0.00 -1.65 0.00 0.00 29.97 30.55 2npu h ARG 2076CO -0.71 0.78 -0.26 -0.44 0.56 0.00 0.00 179.97 179.91 2npu h ASP 2077N -0.97 -0.77 -0.90 7.04 5.19 -0.49 0.85 116.42 126.38 2npu h ASP 2077Ca -0.00 0.10 0.17 0.00 -0.62 0.00 0.00 57.03 56.69 2npu h ASP 2077Cb 0.80 0.31 -0.07 0.00 0.18 0.00 0.00 39.33 40.55 2npu h ASP 2077CO 0.00 -0.33 0.58 -0.07 -3.12 0.00 0.00 179.24 176.31 2npu h LEU 2078N -0.40 0.57 -0.22 1.55 3.38 0.17 0.16 115.31 120.52 2npu h LEU 2078Ca 0.06 0.05 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 2npu h LEU 2078Cb 0.48 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 2npu h LEU 2078CO -0.23 0.26 0.09 -0.03 0.09 0.00 0.00 178.44 178.62 2npu h MET 2079N 0.58 0.33 0.68 1.13 4.05 -0.66 0.40 114.93 121.45 2npu h MET 2079Ca 0.47 -0.06 -0.03 0.00 -0.28 0.00 0.00 59.70 59.80 2npu h MET 2079Cb 0.91 -0.05 0.01 0.00 -0.80 0.00 0.00 31.60 31.67 2npu h MET 2079CO -0.21 0.38 -0.33 1.49 0.23 0.00 0.00 176.91 178.47 2npu h GLU 2080N 0.21 -0.88 -0.87 0.39 4.81 0.97 -0.29 114.58 118.93 2npu h GLU 2080Ca 0.07 0.06 0.13 0.00 -0.13 0.00 0.00 59.36 59.50 2npu h GLU 2080Cb 0.17 0.20 -0.09 0.00 0.63 0.00 0.00 28.75 29.66 2npu h GLU 2080CO -0.01 -0.55 0.47 0.00 -0.73 0.00 0.00 179.01 178.19 2npu h ALA 2081N -0.99 1.30 -0.94 2.92 0.00 -0.81 0.21 119.26 120.95 2npu h ALA 2081Ca -0.09 0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.89 2npu h ALA 2081Cb 0.73 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.41 2npu h ALA 2081CO 0.15 -0.01 0.62 0.37 0.00 0.00 0.00 179.25 180.39 2npu h GLN 2082N 0.71 1.24 -0.51 0.00 4.15 -0.08 0.19 115.11 120.81 2npu h GLN 2082Ca 0.46 -0.07 -0.08 0.00 0.77 0.00 0.00 58.65 59.73 2npu h GLN 2082Cb 0.58 -0.28 -0.02 0.00 0.21 0.00 0.00 27.48 27.97 2npu h GLN 2082CO -0.33 0.82 0.01 1.49 -1.93 0.00 0.00 178.83 178.89 2npu h GLU 2083N 1.28 0.84 -0.19 1.69 4.81 0.12 0.79 114.58 123.92 2npu h GLU 2083Ca 0.35 -0.23 -0.10 0.00 -0.13 0.00 0.00 59.36 59.24 2npu h GLU 2083Cb -0.15 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.13 2npu h GLU 2083CO -0.08 0.84 -0.34 -1.49 -0.73 0.00 0.00 179.01 177.22 2npu h TRP 2084N 0.79 0.45 0.39 0.92 4.06 -0.19 0.34 115.95 122.70 2npu h TRP 2084Ca 0.15 -0.11 -0.02 0.00 2.06 0.00 0.00 58.89 60.97 2npu h TRP 2084Cb 0.46 -0.10 0.00 0.00 -1.00 0.00 0.00 29.16 28.52 2npu h TRP 2084CO 0.03 0.68 -0.19 0.00 -3.56 0.00 0.00 178.44 175.40 2npu h ARG 2086N -0.87 0.68 -0.43 0.00 -0.00 -0.76 0.60 114.38 113.61 2npu h ARG 2086Ca -0.05 -0.04 -0.02 0.00 -0.50 0.00 0.00 59.98 59.37 2npu h ARG 2086Cb 0.54 -0.15 -0.02 0.00 0.00 0.00 0.00 29.97 30.34 2npu h ARG 2086CO 0.09 0.45 0.20 -0.22 0.00 0.00 0.00 179.97 180.49 2npu h LYS 2087N 0.70 0.60 -0.05 0.04 3.11 -0.29 -0.15 116.57 120.53 2npu h LYS 2087Ca 0.27 -0.07 -0.18 0.00 -2.81 0.00 0.00 60.65 57.86 2npu h LYS 2087Cb 0.10 -0.12 0.01 0.00 -1.00 0.00 0.00 32.23 31.22 2npu h LYS 2087CO -0.14 0.47 -0.69 -0.92 -2.81 0.00 0.00 179.45 175.36 2npu h TYR 2088N 0.60 0.78 -0.20 1.91 5.03 0.93 1.14 116.97 127.16 2npu h TYR 2088Ca 0.15 -0.39 -0.03 0.00 2.58 0.00 0.00 58.73 61.04 2npu h TYR 2088Cb 0.08 -0.10 -0.01 0.00 1.55 0.00 0.00 36.73 38.24 2npu h TYR 2088CO 0.00 1.21 0.01 0.52 -1.32 0.00 0.00 178.16 178.58 2npu h MET 2089N 0.14 0.29 0.02 1.82 2.86 0.62 1.53 114.93 122.20 2npu h MET 2089Ca -0.07 -0.04 -0.28 0.00 -2.06 0.00 0.00 59.70 57.24 2npu h MET 2089Cb 1.36 -0.05 -0.04 0.00 0.06 0.00 0.00 31.60 32.93 2npu h MET 2089CO 0.14 0.31 -1.53 1.17 1.06 0.00 0.00 176.91 178.06 2npu n LYS 2090N -4.38 0.59 0.01 1.72 0.00 -0.11 -4.67 118.16 111.32 2npu n LYS 2090Ca -0.00 0.49 -0.01 0.00 0.00 0.00 0.00 58.31 58.80 2npu n LYS 2090Cb 0.18 -1.71 -0.00 0.00 0.00 0.00 0.00 35.03 33.50 2npu n LYS 2090CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 2npu h SER 2091N -0.85 -0.04 0.00 3.14 0.87 0.14 -3.51 113.55 113.30 2npu h SER 2091Ca -0.41 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.15 2npu h SER 2091Cb 1.44 0.01 0.00 0.00 -0.44 0.00 0.00 62.40 63.42 2npu h SER 2091CO -0.20 0.08 0.00 0.61 -0.53 0.00 0.00 176.83 176.79 2npu n GLY 2092N 1.51 0.83 3.22 5.77 0.00 0.52 -4.98 105.19 112.06 2npu n GLY 2092Ca -0.01 -0.97 0.03 0.00 0.00 0.00 0.00 46.02 45.08 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 0.00 -0.15 0.27 1.61 0.01 -1.26 -5.02 114.94 110.40 2npu s ASN 2093Ca 0.00 0.20 -0.02 0.00 -0.71 0.00 0.00 52.86 52.33 2npu s ASN 2093Cb 0.00 1.16 0.44 0.00 0.41 0.00 0.00 41.25 43.26 2npu s ASN 2093CO 0.00 -0.03 1.87 0.58 -1.51 0.00 0.00 177.10 178.01 2npu h VAL 2094N 5.12 1.05 -0.69 1.60 2.07 -1.98 -0.56 116.25 122.87 2npu h VAL 2094Ca -0.14 -0.39 0.15 0.00 0.82 0.00 0.00 66.70 67.14 2npu h VAL 2094Cb 1.13 -0.18 -0.11 0.00 -1.52 0.00 0.00 31.29 30.61 2npu h VAL 2094CO 0.07 0.21 0.12 0.50 0.02 0.00 0.00 177.57 178.48 2npu h LYS 2095N 1.14 0.21 -0.37 1.57 3.64 -1.99 0.91 116.57 121.68 2npu h LYS 2095Ca 0.45 -0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.70 2npu h LYS 2095Cb 0.23 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.99 2npu h LYS 2095CO -0.19 0.14 -0.23 -0.44 -2.27 0.00 0.00 179.45 176.46 2npu h ASP 2096N 0.22 0.75 -0.54 4.20 3.32 -1.51 -1.34 116.42 121.51 2npu h ASP 2096Ca 0.38 -0.27 -0.02 0.00 0.02 0.00 0.00 57.03 57.14 2npu h ASP 2096Cb 0.63 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.96 2npu h ASP 2096CO -0.51 0.95 0.27 0.25 -1.72 0.00 0.00 179.24 178.48 2npu h LEU 2097N 0.64 0.71 -0.24 1.55 6.46 0.90 -1.24 115.31 124.09 2npu h LEU 2097Ca 0.09 -0.12 -0.01 0.00 -0.12 0.00 0.00 57.88 57.71 2npu h LEU 2097Cb 0.73 -0.18 -0.01 0.00 -0.73 0.00 0.00 40.66 40.46 2npu h LEU 2097CO 0.06 0.63 0.11 0.74 -0.62 0.00 0.00 178.44 179.36 2npu h THR 2098N 0.73 1.16 -0.22 1.05 2.02 0.85 0.64 112.91 119.15 2npu h THR 2098Ca 0.19 -0.47 0.05 0.00 0.77 0.00 0.00 66.41 66.95 2npu h THR 2098Cb 0.11 1.02 -0.06 0.00 -1.74 0.00 0.00 68.15 67.48 2npu h THR 2098CO -0.02 0.16 -0.15 1.56 0.37 0.00 0.00 175.52 177.44 2npu h GLN 2099N 0.25 -0.13 -0.59 6.66 7.50 -0.97 0.62 115.11 128.45 2npu h GLN 2099Ca 0.08 0.01 0.00 0.00 0.50 0.00 0.00 58.65 59.24 2npu h GLN 2099Cb 0.15 0.03 -0.03 0.00 0.05 0.00 0.00 27.48 27.69 2npu h GLN 2099CO -0.01 -0.09 0.38 0.00 -1.50 0.00 0.00 178.83 177.61 2npu h ALA 2100N 1.01 0.75 -0.07 3.87 0.00 -1.07 0.35 119.26 124.09 2npu h ALA 2100Ca 0.12 -0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 2npu h ALA 2100Cb 0.33 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.87 2npu h ALA 2100CO -0.30 0.20 0.02 -1.49 0.00 0.00 0.00 179.25 177.68 2npu h TRP 2101N 0.80 0.09 0.07 0.00 4.06 0.27 -0.86 115.95 120.38 2npu h TRP 2101Ca 0.21 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.16 2npu h TRP 2101Cb -0.07 -0.03 0.00 0.00 -1.00 0.00 0.00 29.16 28.06 2npu h TRP 2101CO -0.03 0.09 -0.03 0.22 -3.56 0.00 0.00 178.44 175.12 2npu h ASP 2102N 0.10 -0.08 -0.08 -3.49 3.58 0.22 -0.10 116.42 116.57 2npu h ASP 2102Ca 0.03 -0.30 0.04 0.00 0.42 0.00 0.00 57.03 57.21 2npu h ASP 2102Cb 0.04 0.02 -0.05 0.00 1.72 0.00 0.00 39.33 41.06 2npu h ASP 2102CO -0.00 0.27 -0.23 -0.07 -2.88 0.00 0.00 179.24 176.33 2npu h LEU 2103N -0.43 -0.69 0.14 2.28 4.07 -0.28 -0.74 115.31 119.66 2npu h LEU 2103Ca -0.01 0.11 0.02 0.00 0.08 0.00 0.00 57.88 58.07 2npu h LEU 2103Cb 0.38 0.30 -0.04 0.00 1.08 0.00 0.00 40.66 42.38 2npu h LEU 2103CO 0.02 -0.28 -0.35 1.88 -1.08 0.00 0.00 178.44 178.62 2npu h TYR 2104N -0.32 -0.96 -1.08 1.13 0.05 -1.17 -0.96 116.97 113.67 2npu h TYR 2104Ca 0.08 0.02 0.29 0.00 0.05 0.00 0.00 58.73 59.18 2npu h TYR 2104Cb 0.44 0.40 -0.09 0.00 1.01 0.00 0.00 36.73 38.49 2npu h TYR 2104CO -0.30 -0.46 0.70 -0.92 -1.05 0.00 0.00 178.16 176.13 2npu h TYR 2105N -0.59 0.59 -0.38 4.88 5.03 -0.62 2.45 116.97 128.33 2npu h TYR 2105Ca 0.02 0.02 -0.04 0.00 2.58 0.00 0.00 58.73 61.32 2npu h TYR 2105Cb 0.61 -0.17 -0.02 0.00 1.55 0.00 0.00 36.73 38.71 2npu h TYR 2105CO -0.30 0.03 0.09 0.45 -1.32 0.00 0.00 178.16 177.10 2npu h HIS 2106N 0.33 0.64 0.10 -3.82 3.86 0.19 1.86 115.15 118.31 2npu h HIS 2106Ca 0.62 -0.08 -0.27 0.00 -1.16 0.00 0.00 60.37 59.47 2npu h HIS 2106Cb 1.68 -0.18 0.02 0.00 1.06 0.00 0.00 27.41 29.98 2npu h HIS 2106CO -0.00 0.63 -1.18 -0.39 0.86 0.00 0.00 177.93 177.85 2npu h VAL 2107N 0.47 1.38 -0.14 2.45 -1.51 0.66 -0.49 116.25 119.07 2npu h VAL 2107Ca 0.12 -2.65 -0.15 0.00 -1.23 0.00 0.00 66.70 62.79 2npu h VAL 2107Cb 0.32 2.72 -0.01 0.00 -2.13 0.00 0.00 31.29 32.18 2npu h VAL 2107CO 0.00 0.79 -0.55 -0.26 -1.23 0.00 0.00 177.57 176.32 2npu h PHE 2108N 0.19 0.52 0.00 5.19 -1.00 0.40 -1.45 116.94 120.80 2npu h PHE 2108Ca -0.15 -0.18 -0.18 0.00 2.81 0.00 0.00 57.97 60.27 2npu h PHE 2108Cb 1.86 -0.10 -0.03 0.00 3.61 0.00 0.00 35.95 41.29 2npu h PHE 2108CO 0.09 0.87 -0.90 0.07 -1.61 0.00 0.00 178.31 176.83 2npu h ARG 2109N 0.32 0.00 0.04 1.51 -0.00 0.29 -3.33 114.38 113.20 2npu h ARG 2109Ca 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 59.98 59.98 2npu h ARG 2109Cb 1.07 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 31.04 2npu h ARG 2109CO 0.10 0.80 -0.02 0.00 -0.00 0.00 0.00 179.97 180.85 2npu h ARG 2110N 0.00 -0.05 -1.55 0.08 2.47 -0.95 0.97 114.38 115.34 2npu h ARG 2110Ca -0.03 0.00 0.47 0.00 -1.26 0.00 0.00 59.98 59.16 2npu h ARG 2110Cb 1.66 0.01 -0.09 0.00 -1.65 0.00 0.00 29.97 29.90 2npu h ARG 2110CO 0.10 0.46 1.08 -0.84 0.56 0.00 0.00 179.97 181.33 2npu h ILE 2111N -0.58 0.14 0.00 2.04 3.07 -1.37 0.96 117.51 121.77 2npu h ILE 2111Ca -0.01 -0.02 -0.09 0.00 1.55 0.00 0.00 64.86 66.30 2npu h ILE 2111Cb 0.53 0.09 -0.01 0.00 -0.27 0.00 0.00 36.82 37.16 2npu h ILE 2111CO 0.01 0.01 -0.70 0.77 -1.05 0.00 0.00 178.15 177.18 2npu h SER 2112N 0.05 0.00 -1.21 2.16 4.64 -1.64 -3.47 113.55 114.07 2npu h SER 2112Ca 0.81 -0.31 -0.80 0.00 -0.47 0.00 0.00 61.79 61.02 2npu h SER 2112Cb 2.96 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 65.08 2npu h SER 2112CO -0.18 1.05 0.56 0.29 -0.87 0.00 0.00 176.83 177.69 2npu n LYS 2113N -4.56 0.42 0.00 4.77 4.01 0.33 -4.85 118.16 118.28 2npu n LYS 2113Ca -0.17 0.15 0.15 0.00 -0.51 0.00 0.00 58.31 57.93 2npu n LYS 2113Cb 0.43 -1.71 0.69 0.00 -0.51 0.00 0.00 35.03 33.93 2npu n LYS 2113CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29