#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 1.90 -1.85 0.03 1.02 -1.26 -4.85 120.64 115.63 2npu n GLU 2015Ca 0.00 -0.33 -0.41 0.00 -0.02 0.00 0.00 57.16 56.40 2npu n GLU 2015Cb 0.00 -0.83 -0.01 0.00 -0.02 0.00 0.00 31.44 30.58 2npu n GLU 2015CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2npu s LEU 2016N -0.76 4.34 0.00 -4.62 2.01 -1.26 -4.05 118.68 114.35 2npu s LEU 2016Ca 0.00 2.98 0.00 0.00 0.01 0.00 0.00 54.13 57.12 2npu s LEU 2016Cb 0.00 -3.66 0.00 0.00 0.01 0.00 0.00 46.19 42.54 2npu s LEU 2016CO 0.01 -0.83 0.00 -0.38 1.01 0.00 0.00 176.35 176.16 2npu n ILE 2017N 0.81 0.00 -1.47 -0.59 5.41 -1.26 -4.75 119.36 117.51 2npu n ILE 2017Ca 0.02 0.00 -0.44 0.00 1.00 0.00 0.00 62.75 63.33 2npu n ILE 2017Cb 0.39 0.00 -0.10 0.00 -0.71 0.00 0.00 39.64 39.22 2npu n ILE 2017CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 2npu n ARG 2018N 0.00 0.49 -1.54 0.38 3.00 -1.26 -4.74 116.66 112.99 2npu n ARG 2018Ca 0.00 0.07 -0.60 0.00 -0.00 0.00 0.00 57.85 57.32 2npu n ARG 2018Cb 0.00 -2.18 -0.08 0.00 0.00 0.00 0.00 32.46 30.20 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 7.42 0.00 0.04 5.15 3.14 -1.26 -4.70 118.33 128.12 2npu n VAL 2019Ca 0.52 -0.00 -0.14 0.00 -2.96 0.00 0.00 64.34 61.76 2npu n VAL 2019Cb 0.19 -0.14 -0.04 0.00 -1.06 0.00 0.00 33.84 32.79 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 3.44 0.52 -5.09 1.45 0.13 -1.85 -3.38 132.00 127.22 2npu h PRO 2020Ca -0.50 -0.50 -0.72 0.00 -0.87 0.00 0.00 66.00 63.41 2npu h PRO 2020Cb 1.41 0.13 -0.15 0.00 0.13 0.00 0.00 31.00 32.52 2npu h PRO 2020CO 0.71 1.13 1.60 0.42 -0.23 0.00 0.00 178.00 181.64 2npu s ILE 2021N -3.45 4.76 0.00 -3.56 -1.09 -1.26 -4.68 121.20 111.93 2npu s ILE 2021Ca -0.07 -2.41 0.00 0.00 -2.23 0.00 0.00 60.65 55.94 2npu s ILE 2021Cb 0.09 -5.00 0.00 0.00 -1.58 0.00 0.00 42.46 35.97 2npu s ILE 2021CO 0.88 -1.74 0.00 -0.11 -1.23 0.00 0.00 174.94 172.73 2npu n LEU 2022N 6.48 0.00 -0.23 2.97 0.00 -1.26 -5.01 117.00 119.95 2npu n LEU 2022Ca 0.40 0.00 0.02 0.00 0.00 0.00 0.00 56.01 56.43 2npu n LEU 2022Cb 0.44 0.00 0.14 0.00 0.00 0.00 0.00 43.42 44.00 2npu n LEU 2022CO 0.67 0.00 1.03 -0.50 0.00 0.00 0.00 177.39 178.58 2npu h TRP 2023N 0.00 0.52 -0.43 1.96 4.06 -1.92 0.65 115.95 120.80 2npu h TRP 2023Ca 0.00 0.03 0.12 0.00 2.06 0.00 0.00 58.89 61.11 2npu h TRP 2023Cb 0.00 -0.13 -0.02 0.00 -1.00 0.00 0.00 29.16 28.02 2npu h TRP 2023CO 0.00 0.14 0.68 0.45 -3.56 0.00 0.00 178.44 176.15 2npu h HIS 2024N 0.49 0.00 -0.20 0.49 3.86 -1.95 1.59 115.15 119.43 2npu h HIS 2024Ca 0.35 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.45 2npu h HIS 2024Cb 0.44 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.90 2npu h HIS 2024CO -0.14 0.00 -0.34 1.49 0.86 0.00 0.00 177.93 179.79 2npu h GLU 2025N 0.00 0.43 0.06 2.45 4.57 0.16 0.31 114.58 122.56 2npu h GLU 2025Ca 0.20 -0.19 -0.24 0.00 -1.18 0.00 0.00 59.36 57.96 2npu h GLU 2025Cb 1.57 -0.01 -0.01 0.00 -0.16 0.00 0.00 28.75 30.14 2npu h GLU 2025CO -0.00 0.72 -1.06 1.98 -1.18 0.00 0.00 179.01 179.46 2npu h MET 2026N 0.36 0.23 -0.05 1.92 4.05 0.22 -0.85 114.93 120.81 2npu h MET 2026Ca 0.04 -0.32 -0.22 0.00 -0.28 0.00 0.00 59.70 58.92 2npu h MET 2026Cb 0.78 0.11 0.01 0.00 -0.80 0.00 0.00 31.60 31.69 2npu h MET 2026CO 0.06 1.10 -0.88 -1.49 0.23 0.00 0.00 176.91 175.93 2npu h TRP 2027N 0.09 0.75 0.54 1.39 4.06 -1.23 1.00 115.95 122.55 2npu h TRP 2027Ca -0.08 -0.38 -0.03 0.00 2.06 0.00 0.00 58.89 60.47 2npu h TRP 2027Cb 1.76 -0.10 0.01 0.00 -1.00 0.00 0.00 29.16 29.82 2npu h TRP 2027CO 0.04 1.18 -0.26 1.25 -3.56 0.00 0.00 178.44 177.10 2npu h HIS 2028N 0.33 -0.67 -0.01 0.49 -0.00 -0.40 -1.66 115.15 113.24 2npu h HIS 2028Ca -0.07 -0.02 -0.09 0.00 -0.00 0.00 0.00 60.37 60.19 2npu h HIS 2028Cb 1.50 0.22 -0.01 0.00 -0.00 0.00 0.00 27.41 29.11 2npu h HIS 2028CO 0.07 -0.37 -0.44 1.05 -0.00 0.00 0.00 177.93 178.24 2npu h GLU 2029N -1.13 0.01 0.55 5.26 4.11 -1.24 -1.01 114.58 121.13 2npu h GLU 2029Ca -0.07 -0.01 -0.03 0.00 0.07 0.00 0.00 59.36 59.32 2npu h GLU 2029Cb 0.60 -0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.85 2npu h GLU 2029CO 0.12 0.45 -0.26 0.78 0.07 0.00 0.00 179.01 180.17 2npu h GLY 2030N 1.31 -0.77 1.80 1.06 0.00 0.11 -1.55 103.07 105.04 2npu h GLY 2030Ca -0.00 0.28 -0.02 0.00 0.00 0.00 0.00 47.33 47.59 2npu h GLY 2030CO 0.06 -0.28 0.04 1.41 0.00 0.00 0.00 176.54 177.77 2npu h LEU 2031N -0.74 0.23 -0.36 3.11 3.38 -1.34 0.20 115.31 119.79 2npu h LEU 2031Ca -0.08 -0.02 0.07 0.00 0.09 0.00 0.00 57.88 57.94 2npu h LEU 2031Cb 0.56 -0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.19 2npu h LEU 2031CO 0.12 0.25 -0.04 -0.33 0.09 0.00 0.00 178.44 178.53 2npu h GLU 2032N 0.26 0.05 0.10 1.13 4.39 -0.98 2.22 114.58 121.75 2npu h GLU 2032Ca 0.06 -0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.59 2npu h GLU 2032Cb 0.12 -0.01 0.02 0.00 -0.10 0.00 0.00 28.75 28.77 2npu h GLU 2032CO -0.00 0.04 -0.73 1.49 -1.16 0.00 0.00 179.01 178.65 2npu h GLU 2033N 0.06 0.33 -0.71 2.33 4.22 -0.69 0.35 114.58 120.46 2npu h GLU 2033Ca 0.17 -0.48 0.04 0.00 0.08 0.00 0.00 59.36 59.18 2npu h GLU 2033Cb 0.25 0.17 -0.05 0.00 0.50 0.00 0.00 28.75 29.62 2npu h GLU 2033CO -0.32 1.19 0.44 0.00 -2.18 0.00 0.00 179.01 178.13 2npu h ALA 2034N 0.16 0.94 0.03 2.92 0.00 -0.34 0.38 119.26 123.34 2npu h ALA 2034Ca -0.12 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.68 2npu h ALA 2034Cb 1.52 -0.21 0.01 0.00 0.00 0.00 0.00 17.79 19.12 2npu h ALA 2034CO 0.14 0.19 -0.39 0.66 0.00 0.00 0.00 179.25 179.85 2npu h SER 2035N 0.84 0.30 -0.65 0.00 4.64 0.36 -0.89 113.55 118.14 2npu h SER 2035Ca 0.29 -0.84 0.12 0.00 -0.47 0.00 0.00 61.79 60.90 2npu h SER 2035Cb 0.07 -0.09 -0.09 0.00 -0.31 0.00 0.00 62.40 61.98 2npu h SER 2035CO -0.13 1.10 0.20 -0.09 -0.87 0.00 0.00 176.83 177.04 2npu h ARG 2036N -0.47 0.33 -0.15 4.77 1.12 -0.01 0.55 114.38 120.52 2npu h ARG 2036Ca -0.06 -0.02 -0.10 0.00 -1.11 0.00 0.00 59.98 58.69 2npu h ARG 2036Cb 1.18 -0.07 0.00 0.00 -0.01 0.00 0.00 29.97 31.07 2npu h ARG 2036CO 0.07 0.22 -0.30 1.37 -3.11 0.00 0.00 179.97 178.22 2npu h LEU 2037N 0.34 0.51 -0.12 3.80 8.10 -0.31 0.17 115.31 127.80 2npu h LEU 2037Ca 0.35 -0.56 0.04 0.00 0.11 0.00 0.00 57.88 57.82 2npu h LEU 2037Cb 0.51 -0.15 -0.05 0.00 -0.44 0.00 0.00 40.66 40.52 2npu h LEU 2037CO -0.39 0.98 -0.23 0.22 -4.11 0.00 0.00 178.44 174.91 2npu h TYR 2038N 0.07 -0.61 -0.11 0.17 3.20 0.05 1.64 116.97 121.38 2npu h TYR 2038Ca 0.00 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 61.76 2npu h TYR 2038Cb 0.89 0.29 -0.01 0.00 1.54 0.00 0.00 36.73 39.44 2npu h TYR 2038CO 0.10 -0.31 -0.54 0.74 -1.64 0.00 0.00 178.16 176.51 2npu h PHE 2039N -0.30 0.41 -0.02 -3.82 -1.00 0.00 -2.97 116.94 109.23 2npu h PHE 2039Ca 0.10 -0.14 -0.13 0.00 2.81 0.00 0.00 57.97 60.61 2npu h PHE 2039Cb 0.44 -0.08 -0.02 0.00 3.61 0.00 0.00 35.95 39.91 2npu h PHE 2039CO -0.33 0.80 -0.58 0.78 -1.61 0.00 0.00 178.31 177.37 2npu h GLY 2040N 1.31 0.09 -5.03 -1.45 0.00 0.17 -3.45 103.07 94.70 2npu h GLY 2040Ca 0.00 -0.10 -0.10 0.00 0.00 0.00 0.00 47.33 47.13 2npu h GLY 2040CO 0.09 0.09 -0.14 -1.83 0.00 0.00 0.00 176.54 174.76 2npu s GLU 2041N -3.73 0.61 -0.81 4.80 -1.05 0.55 -5.03 118.70 114.04 2npu s GLU 2041Ca -0.02 0.56 -0.06 0.00 -0.15 0.00 0.00 54.97 55.30 2npu s GLU 2041Cb 0.13 0.29 -0.07 0.00 -0.44 0.00 0.00 34.13 34.04 2npu s GLU 2041CO 0.77 -0.10 2.20 -2.13 0.95 0.00 0.00 175.26 176.95 2npu n ARG 2042N 2.53 2.03 -3.87 -4.83 3.00 -1.25 -3.86 116.66 110.41 2npu n ARG 2042Ca -0.15 -1.36 -0.28 0.00 -0.00 0.00 0.00 57.85 56.06 2npu n ARG 2042Cb 0.57 -2.36 -0.12 0.00 0.00 0.00 0.00 32.46 30.54 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.63 176.83 2npu s ASN 2043N 3.17 4.45 0.20 6.15 -0.87 -1.26 -4.89 114.94 121.89 2npu s ASN 2043Ca 0.41 -3.59 0.16 0.00 -1.57 0.00 0.00 52.86 48.27 2npu s ASN 2043Cb 0.12 -1.53 0.80 0.00 -0.02 0.00 0.00 41.25 40.61 2npu s ASN 2043CO -0.03 -0.13 1.48 0.52 -2.57 0.00 0.00 177.10 176.37 2npu n VAL 2044N 2.32 1.26 -0.08 1.60 0.31 -1.26 -0.98 118.33 121.49 2npu n VAL 2044Ca 0.17 0.56 -0.13 0.00 -0.01 0.00 0.00 64.34 64.94 2npu n VAL 2044Cb 0.35 -1.54 -0.01 0.00 -0.91 0.00 0.00 33.84 31.74 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 0.85 0.36 5.55 5.09 -1.96 -1.92 116.57 124.54 2npu h LYS 2045Ca 0.00 -0.49 -0.00 0.00 0.09 0.00 0.00 60.65 60.25 2npu h LYS 2045Cb 0.07 0.04 -0.02 0.00 0.10 0.00 0.00 32.23 32.42 2npu h LYS 2045CO 0.00 1.12 -0.36 0.78 -2.09 0.00 0.00 179.45 178.90 2npu h GLY 2046N 0.80 -0.85 0.96 0.07 0.00 -1.44 0.40 103.07 103.01 2npu h GLY 2046Ca 0.04 0.42 0.02 0.00 0.00 0.00 0.00 47.33 47.80 2npu h GLY 2046CO 0.10 -0.30 0.56 0.00 0.00 0.00 0.00 176.54 176.90 2npu h MET 2047N -0.75 1.09 -0.75 4.80 -0.00 -1.64 -0.48 114.93 117.21 2npu h MET 2047Ca -0.03 -0.07 -0.02 0.00 -0.00 0.00 0.00 59.70 59.59 2npu h MET 2047Cb 0.68 -0.25 -0.04 0.00 -0.00 0.00 0.00 31.60 31.99 2npu h MET 2047CO -0.06 0.72 0.40 0.74 -0.00 0.00 0.00 176.91 178.71 2npu h PHE 2048N 1.13 1.04 0.00 -0.10 0.04 -0.94 -0.55 116.94 117.56 2npu h PHE 2048Ca 0.32 -0.03 0.00 0.00 2.80 0.00 0.00 57.97 61.06 2npu h PHE 2048Cb -0.08 -0.33 0.00 0.00 2.20 0.00 0.00 35.95 37.74 2npu h PHE 2048CO -0.02 0.74 0.00 -0.85 -0.60 0.00 0.00 178.31 177.58 2npu n GLU 2049N -4.44 0.16 -0.02 1.51 0.28 0.14 0.26 120.64 118.52 2npu n GLU 2049Ca 0.07 0.29 -0.19 0.00 -0.16 0.00 0.00 57.16 57.17 2npu n GLU 2049Cb 0.10 -1.76 -0.13 0.00 1.43 0.00 0.00 31.44 31.08 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 1.39 0.09 3.84 2.07 0.35 -3.33 116.25 120.65 2npu h VAL 2050Ca 0.00 -2.38 -0.22 0.00 0.82 0.00 0.00 66.70 64.92 2npu h VAL 2050Cb 0.47 2.98 0.02 0.00 -1.52 0.00 0.00 31.29 33.25 2npu h VAL 2050CO 0.00 0.61 -0.91 -0.07 0.02 0.00 0.00 177.57 177.23 2npu h LEU 2051N -0.66 0.65 -0.80 2.57 3.38 -1.07 -2.67 115.31 116.71 2npu h LEU 2051Ca -0.17 -0.84 0.13 0.00 0.09 0.00 0.00 57.88 57.09 2npu h LEU 2051Cb 1.41 -0.20 -0.13 0.00 0.09 0.00 0.00 40.66 41.82 2npu h LEU 2051CO 0.02 1.42 -0.31 -0.62 0.09 0.00 0.00 178.44 179.05 2npu n GLU 2052N -4.03 -0.18 -0.02 1.13 4.71 0.14 0.24 120.64 122.63 2npu n GLU 2052Ca -0.13 1.24 -0.12 0.00 -0.01 0.00 0.00 57.16 58.14 2npu n GLU 2052Cb 0.83 -1.84 -0.10 0.00 -1.01 0.00 0.00 31.44 29.33 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 0.09 0.00 0.00 177.13 176.22 2npu h PRO 2053N 0.00 -0.06 -0.43 3.49 0.13 -1.67 -0.81 132.00 132.65 2npu h PRO 2053Ca 0.29 0.00 0.08 0.00 -0.87 0.00 0.00 66.00 65.50 2npu h PRO 2053Cb 0.49 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.54 2npu h PRO 2053CO -0.80 0.57 -0.34 -0.07 -0.23 0.00 0.00 178.00 177.14 2npu h LEU 2054N -0.81 -1.13 -0.27 1.56 3.38 -0.61 1.76 115.31 119.19 2npu h LEU 2054Ca -0.01 0.20 -0.01 0.00 0.09 0.00 0.00 57.88 58.16 2npu h LEU 2054Cb 0.66 0.53 -0.01 0.00 0.09 0.00 0.00 40.66 41.93 2npu h LEU 2054CO 0.01 -0.32 0.14 0.45 0.09 0.00 0.00 178.44 178.81 2npu h HIS 2055N -0.24 0.38 -0.35 1.13 3.86 0.30 -2.28 115.15 117.94 2npu h HIS 2055Ca 0.18 -0.01 0.06 0.00 -1.16 0.00 0.00 60.37 59.43 2npu h HIS 2055Cb 0.54 -0.12 -0.05 0.00 1.06 0.00 0.00 27.41 28.84 2npu h HIS 2055CO -0.56 0.34 0.03 0.00 0.86 0.00 0.00 177.93 178.60 2npu h ALA 2056N 1.01 0.34 -0.97 2.45 0.00 0.48 -0.30 119.26 122.28 2npu h ALA 2056Ca 0.09 0.09 0.18 0.00 0.00 0.00 0.00 54.91 55.27 2npu h ALA 2056Cb 0.09 0.14 -0.09 0.00 0.00 0.00 0.00 17.79 17.93 2npu h ALA 2056CO -0.01 -0.37 0.61 1.98 0.00 0.00 0.00 179.25 181.45 2npu h MET 2057N 0.14 0.69 -0.28 0.00 -1.53 0.29 -0.24 114.93 113.99 2npu h MET 2057Ca 0.17 -0.04 -0.03 0.00 -3.44 0.00 0.00 59.70 56.36 2npu h MET 2057Cb 0.22 -0.15 -0.01 0.00 -0.55 0.00 0.00 31.60 31.10 2npu h MET 2057CO -0.26 0.45 0.05 0.52 0.14 0.00 0.00 176.91 177.81 2npu h MET 2058N 0.71 0.47 0.61 0.39 2.86 -0.52 1.20 114.93 120.64 2npu h MET 2058Ca 0.52 -0.12 -0.03 0.00 -2.06 0.00 0.00 59.70 58.01 2npu h MET 2058Cb 0.88 -0.06 -0.00 0.00 0.06 0.00 0.00 31.60 32.48 2npu h MET 2058CO -0.29 0.57 -0.38 0.93 1.06 0.00 0.00 176.91 178.80 2npu h GLU 2059N 0.29 -0.89 -0.28 1.72 4.39 -0.20 -0.37 114.58 119.24 2npu h GLU 2059Ca 0.09 0.06 -0.05 0.00 0.34 0.00 0.00 59.36 59.79 2npu h GLU 2059Cb 0.33 0.20 -0.02 0.00 -0.10 0.00 0.00 28.75 29.17 2npu h GLU 2059CO 0.01 -0.60 -0.06 0.07 -1.16 0.00 0.00 179.01 177.27 2npu h ARG 2060N -0.93 0.45 -3.17 2.33 0.11 -1.26 -3.34 114.38 108.56 2npu h ARG 2060Ca -0.08 -0.10 -0.62 0.00 0.10 0.00 0.00 59.98 59.27 2npu h ARG 2060Cb 0.75 -0.06 -0.41 0.00 1.11 0.00 0.00 29.97 31.36 2npu h ARG 2060CO 0.08 0.52 -0.68 0.20 0.10 0.00 0.00 179.97 180.19 2npu s GLY 2061N -3.92 2.10 0.00 0.08 0.00 0.41 -5.03 107.32 100.97 2npu s GLY 2061Ca -0.07 -2.98 0.00 0.00 0.00 0.00 0.00 44.72 41.67 2npu s GLY 2061CO 0.76 1.27 0.00 -1.55 0.00 0.00 0.00 173.10 173.58 2npu n PRO 2062N 3.25 0.00 0.00 2.90 -0.04 -0.17 -3.76 135.00 137.18 2npu n PRO 2062Ca 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 2npu n PRO 2062Cb 0.34 -0.07 0.00 0.00 -0.04 0.00 0.00 33.50 33.73 2npu n PRO 2062CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 2npu n GLN 2063N 0.00 0.00 -1.17 0.54 1.13 -1.26 -4.96 117.38 111.66 2npu n GLN 2063Ca 0.00 0.00 0.00 0.00 -1.94 0.00 0.00 57.00 55.06 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.35 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 -1.44 0.00 0.00 177.06 175.87 2npu n THR 2064N 0.00 0.00 0.20 5.09 -2.24 -1.26 -4.99 114.28 111.07 2npu n THR 2064Ca 0.00 0.00 0.05 0.00 -2.27 0.00 0.00 64.05 61.83 2npu n THR 2064Cb 0.00 0.00 0.40 0.00 -2.10 0.00 0.00 70.33 68.63 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 0.09 3.22 7.12 -2.02 -1.13 115.31 122.60 2npu h LEU 2065Ca 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 57.88 58.01 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 0.35 -0.04 0.50 -0.13 0.00 0.00 178.44 179.12 2npu h LYS 2066N 0.00 -0.12 0.00 1.25 3.64 -2.03 -3.26 116.57 116.05 2npu h LYS 2066Ca -0.00 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2npu h LYS 2066Cb 0.75 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.60 2npu h LYS 2066CO 0.05 -0.08 0.30 1.49 -2.27 0.00 0.00 179.45 178.93 2npu h GLU 2067N -0.85 0.00 -0.36 1.90 4.57 -1.94 0.11 114.58 118.00 2npu h GLU 2067Ca -0.01 0.00 0.11 0.00 -1.18 0.00 0.00 59.36 58.27 2npu h GLU 2067Cb 0.09 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.67 2npu h GLU 2067CO 0.02 0.00 0.35 1.15 -1.18 0.00 0.00 179.01 179.35 2npu h THR 2068N 0.00 0.48 -0.16 0.32 2.02 -1.24 0.22 112.91 114.55 2npu h THR 2068Ca 0.00 0.00 -0.22 0.00 0.77 0.00 0.00 66.41 66.96 2npu h THR 2068Cb 0.59 0.73 0.01 0.00 -1.74 0.00 0.00 68.15 67.74 2npu h THR 2068CO 0.00 0.00 -0.76 -1.28 0.37 0.00 0.00 175.52 173.85 2npu h SER 2069N 0.00 0.95 0.06 4.18 0.87 -0.94 -1.34 113.55 117.34 2npu h SER 2069Ca 0.17 -0.62 -0.00 0.00 -1.23 0.00 0.00 61.79 60.11 2npu h SER 2069Cb 0.88 -0.28 0.00 0.00 -0.44 0.00 0.00 62.40 62.56 2npu h SER 2069CO -0.00 1.42 -0.03 0.15 -0.53 0.00 0.00 176.83 177.84 2npu h PHE 2070N 0.55 -0.08 0.00 2.24 3.04 -0.75 1.43 116.94 123.38 2npu h PHE 2070Ca -0.05 -0.00 -0.04 0.00 3.98 0.00 0.00 57.97 61.86 2npu h PHE 2070Cb 1.39 0.03 -0.01 0.00 2.56 0.00 0.00 35.95 39.92 2npu h PHE 2070CO 0.09 0.11 -0.20 -0.97 -2.02 0.00 0.00 178.31 175.32 2npu h ASN 2071N -0.26 0.00 0.01 0.41 -1.24 -1.39 -2.68 115.58 110.43 2npu h ASN 2071Ca -0.01 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.00 2npu h ASN 2071Cb 0.23 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.28 2npu h ASN 2071CO 0.01 0.20 -0.00 1.56 -1.29 0.00 0.00 177.43 177.91 2npu h GLN 2072N 0.00 -0.01 -0.85 6.67 4.20 -0.78 1.66 115.11 125.99 2npu h GLN 2072Ca -0.00 0.00 0.16 0.00 0.06 0.00 0.00 58.65 58.87 2npu h GLN 2072Cb 0.39 0.00 -0.15 0.00 0.30 0.00 0.00 27.48 28.01 2npu h GLN 2072CO 0.03 0.81 -0.28 0.00 -0.67 0.00 0.00 178.83 178.71 2npu h ALA 2073N -0.04 0.36 0.00 3.87 0.00 0.22 0.27 119.26 123.93 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 0.82 0.77 0.00 0.00 0.00 0.00 0.00 17.79 19.39 2npu h ALA 2073CO 0.00 -0.51 -1.01 0.66 0.00 0.00 0.00 179.25 178.40 2npu n TYR 2074N -5.52 0.10 -0.35 0.00 4.01 -1.03 -4.31 117.16 110.06 2npu n TYR 2074Ca 0.11 0.03 0.08 0.00 -0.16 0.00 0.00 57.90 57.96 2npu n TYR 2074Cb 0.41 -0.25 0.18 0.00 -0.31 0.00 0.00 39.34 39.37 2npu n TYR 2074CO 0.00 0.00 0.00 0.78 -0.46 0.00 0.00 176.86 177.18 2npu h GLY 2075N 4.74 0.86 0.46 2.72 0.00 0.62 1.38 103.07 113.85 2npu h GLY 2075Ca 0.00 0.28 -0.12 0.00 0.00 0.00 0.00 47.33 47.49 2npu h GLY 2075CO 0.00 -0.41 -0.55 -0.09 0.00 0.00 0.00 176.54 175.49 2npu h ARG 2076N 0.00 0.20 0.01 4.80 1.12 -1.76 -2.88 114.38 115.87 2npu h ARG 2076Ca 0.51 -0.34 0.02 0.00 -1.11 0.00 0.00 59.98 59.06 2npu h ARG 2076Cb 0.86 0.13 -0.06 0.00 -0.01 0.00 0.00 29.97 30.89 2npu h ARG 2076CO -0.99 1.16 -0.51 -0.44 -3.11 0.00 0.00 179.97 176.08 2npu h ASP 2077N -0.58 -1.58 -0.85 -3.80 5.19 -1.12 0.24 116.42 113.92 2npu h ASP 2077Ca -0.10 0.18 0.14 0.00 -0.62 0.00 0.00 57.03 56.64 2npu h ASP 2077Cb 1.43 0.60 -0.06 0.00 0.18 0.00 0.00 39.33 41.48 2npu h ASP 2077CO 0.10 -0.51 0.56 -0.07 -3.12 0.00 0.00 179.24 176.19 2npu h LEU 2078N -0.66 0.59 -0.75 1.55 3.38 0.16 0.77 115.31 120.35 2npu h LEU 2078Ca 0.02 0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.03 2npu h LEU 2078Cb 0.72 -0.08 -0.04 0.00 0.09 0.00 0.00 40.66 41.35 2npu h LEU 2078CO -0.35 0.30 0.48 -0.03 0.09 0.00 0.00 178.44 178.93 2npu h MET 2079N 0.62 1.00 0.52 1.13 4.05 -0.50 0.98 114.93 122.74 2npu h MET 2079Ca 0.43 -0.07 -0.03 0.00 -0.28 0.00 0.00 59.70 59.75 2npu h MET 2079Cb 0.74 -0.22 0.01 0.00 -0.80 0.00 0.00 31.60 31.33 2npu h MET 2079CO -0.18 0.69 -0.25 1.49 0.23 0.00 0.00 176.91 178.88 2npu h GLU 2080N 1.02 -0.68 -0.78 0.39 4.81 0.17 -0.67 114.58 118.85 2npu h GLU 2080Ca 0.27 0.05 0.13 0.00 -0.13 0.00 0.00 59.36 59.68 2npu h GLU 2080Cb -0.08 0.15 -0.09 0.00 0.63 0.00 0.00 28.75 29.36 2npu h GLU 2080CO -0.06 -0.39 0.37 0.00 -0.73 0.00 0.00 179.01 178.21 2npu h ALA 2081N -0.50 1.12 -0.79 2.92 0.00 -1.21 0.12 119.26 120.92 2npu h ALA 2081Ca -0.07 0.09 0.04 0.00 0.00 0.00 0.00 54.91 54.96 2npu h ALA 2081Cb 0.60 0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.35 2npu h ALA 2081CO 0.12 -0.11 0.50 0.37 0.00 0.00 0.00 179.25 180.13 2npu h GLN 2082N 0.56 0.94 -0.96 0.00 4.15 -0.63 -0.22 115.11 118.95 2npu h GLN 2082Ca 0.41 -0.06 0.04 0.00 0.77 0.00 0.00 58.65 59.82 2npu h GLN 2082Cb 0.56 -0.21 -0.06 0.00 0.21 0.00 0.00 27.48 27.98 2npu h GLN 2082CO -0.35 0.62 0.63 1.05 -1.93 0.00 0.00 178.83 178.85 2npu h GLU 2083N 0.97 1.15 -0.11 1.69 4.11 0.80 0.90 114.58 124.09 2npu h GLU 2083Ca 0.32 -0.07 -0.11 0.00 0.07 0.00 0.00 59.36 59.58 2npu h GLU 2083Cb 0.04 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.02 2npu h GLU 2083CO -0.12 0.76 -0.41 -1.49 0.07 0.00 0.00 179.01 177.82 2npu h TRP 2084N 1.18 0.30 0.78 2.06 4.06 -0.34 -0.68 115.95 123.31 2npu h TRP 2084Ca 0.39 -0.08 -0.04 0.00 2.06 0.00 0.00 58.89 61.22 2npu h TRP 2084Cb 0.05 -0.07 0.01 0.00 -1.00 0.00 0.00 29.16 28.15 2npu h TRP 2084CO -0.00 0.63 -0.38 0.00 -3.56 0.00 0.00 178.44 175.14 2npu h ARG 2086N -1.06 0.91 -0.32 0.00 3.08 -1.07 0.35 114.38 116.27 2npu h ARG 2086Ca -0.11 -0.05 -0.03 0.00 0.07 0.00 0.00 59.98 59.86 2npu h ARG 2086Cb 0.81 -0.20 -0.02 0.00 0.08 0.00 0.00 29.97 30.64 2npu h ARG 2086CO 0.18 0.60 0.06 -0.22 -1.07 0.00 0.00 179.97 179.52 2npu h LYS 2087N 0.93 0.48 0.04 0.04 3.11 -0.69 -0.18 116.57 120.30 2npu h LYS 2087Ca 0.34 -0.08 -0.09 0.00 -2.81 0.00 0.00 60.65 58.01 2npu h LYS 2087Cb 0.16 -0.08 0.01 0.00 -1.00 0.00 0.00 32.23 31.31 2npu h LYS 2087CO -0.11 0.46 -0.38 -0.92 -2.81 0.00 0.00 179.45 175.68 2npu h TYR 2088N 0.47 0.30 -0.29 1.91 5.03 0.17 0.68 116.97 125.23 2npu h TYR 2088Ca 0.11 -0.19 0.05 0.00 2.58 0.00 0.00 58.73 61.28 2npu h TYR 2088Cb 0.21 -0.02 -0.01 0.00 1.55 0.00 0.00 36.73 38.46 2npu h TYR 2088CO 0.01 1.09 0.20 0.52 -1.32 0.00 0.00 178.16 178.65 2npu h MET 2089N -0.57 0.16 0.00 1.82 2.86 -0.20 1.68 114.93 120.68 2npu h MET 2089Ca -0.06 -0.01 -0.11 0.00 -2.06 0.00 0.00 59.70 57.46 2npu h MET 2089Cb 1.22 -0.04 -0.02 0.00 0.06 0.00 0.00 31.60 32.83 2npu h MET 2089CO 0.07 0.10 -0.97 1.17 1.06 0.00 0.00 176.91 178.35 2npu n LYS 2090N -4.48 0.51 0.11 1.72 0.00 -0.10 -4.68 118.16 111.24 2npu n LYS 2090Ca 0.03 0.48 -0.05 0.00 0.00 0.00 0.00 58.31 58.77 2npu n LYS 2090Cb 0.25 -1.66 -0.02 0.00 0.00 0.00 0.00 35.03 33.59 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 -1.00 -0.27 -0.50 3.14 0.87 0.46 -3.50 113.55 112.74 2npu h SER 2091Ca -0.17 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.40 2npu h SER 2091Cb 0.90 0.07 0.00 0.00 -0.44 0.00 0.00 62.40 62.93 2npu h SER 2091CO -0.10 -0.04 0.00 0.61 -0.53 0.00 0.00 176.83 176.77 2npu n GLY 2092N 0.50 -0.66 3.57 5.77 0.00 0.57 -4.98 105.19 109.96 2npu n GLY 2092Ca -0.04 -0.66 -0.05 0.00 0.00 0.00 0.00 46.02 45.27 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 -0.92 0.20 1.61 -0.87 -1.26 -5.03 114.94 108.66 2npu s ASN 2093Ca 0.00 1.43 -0.09 0.00 -1.57 0.00 0.00 52.86 52.64 2npu s ASN 2093Cb 0.00 1.74 0.12 0.00 -0.02 0.00 0.00 41.25 43.09 2npu s ASN 2093CO 0.00 -0.23 1.74 1.62 -2.57 0.00 0.00 177.10 177.66 2npu h VAL 2094N 5.62 1.26 -0.44 1.60 3.04 -1.97 -0.25 116.25 125.10 2npu h VAL 2094Ca -0.24 -0.88 0.09 0.00 -1.01 0.00 0.00 66.70 64.66 2npu h VAL 2094Cb 1.16 0.47 -0.09 0.00 -2.01 0.00 0.00 31.29 30.81 2npu h VAL 2094CO 0.14 0.35 -0.22 0.50 -1.01 0.00 0.00 177.57 177.33 2npu h LYS 2095N 1.06 -0.12 -0.33 4.17 1.63 -1.99 1.58 116.57 122.57 2npu h LYS 2095Ca 0.23 0.01 -0.10 0.00 -0.85 0.00 0.00 60.65 59.94 2npu h LYS 2095Cb 0.29 0.03 -0.01 0.00 -0.60 0.00 0.00 32.23 31.93 2npu h LYS 2095CO -0.01 -0.08 -0.22 0.38 -3.45 0.00 0.00 179.45 176.07 2npu h ASP 2096N -0.13 0.63 -0.38 4.20 3.04 -1.88 -1.69 116.42 120.22 2npu h ASP 2096Ca 0.21 -0.22 -0.01 0.00 -3.24 0.00 0.00 57.03 53.77 2npu h ASP 2096Cb 0.45 -0.17 -0.02 0.00 -1.04 0.00 0.00 39.33 38.55 2npu h ASP 2096CO -0.52 0.85 0.19 0.25 -2.04 0.00 0.00 179.24 177.97 2npu h LEU 2097N 0.56 0.48 -0.28 0.15 6.46 0.12 -1.27 115.31 121.52 2npu h LEU 2097Ca 0.08 -0.11 0.00 0.00 -0.12 0.00 0.00 57.88 57.73 2npu h LEU 2097Cb 0.68 -0.12 -0.01 0.00 -0.73 0.00 0.00 40.66 40.47 2npu h LEU 2097CO 0.05 0.46 0.18 0.74 -0.62 0.00 0.00 178.44 179.25 2npu h THR 2098N 0.47 1.09 -0.29 1.05 2.02 0.24 -1.01 112.91 116.48 2npu h THR 2098Ca 0.13 -0.19 0.06 0.00 0.77 0.00 0.00 66.41 67.18 2npu h THR 2098Cb 0.09 0.71 -0.06 0.00 -1.74 0.00 0.00 68.15 67.16 2npu h THR 2098CO -0.02 0.09 -0.09 -0.61 0.37 0.00 0.00 175.52 175.26 2npu h GLN 2099N 0.37 -0.02 -0.48 6.66 -0.00 -1.04 0.50 115.11 121.10 2npu h GLN 2099Ca 0.10 0.00 0.05 0.00 -0.00 0.00 0.00 58.65 58.80 2npu h GLN 2099Cb -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 27.48 27.43 2npu h GLN 2099CO -0.02 -0.01 0.21 0.00 0.00 0.00 0.00 178.83 179.01 2npu h ALA 2100N 1.26 0.60 -0.50 3.38 0.00 -0.95 0.13 119.26 123.18 2npu h ALA 2100Ca 0.14 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 2npu h ALA 2100Cb 0.24 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 2npu h ALA 2100CO -0.31 -0.16 0.30 2.35 0.00 0.00 0.00 179.25 181.43 2npu h TRP 2101N 0.42 0.65 -0.19 0.00 7.01 -0.04 -1.30 115.95 122.51 2npu h TRP 2101Ca 0.22 0.00 0.02 0.00 2.11 0.00 0.00 58.89 61.25 2npu h TRP 2101Cb 0.17 -0.22 -0.02 0.00 -2.10 0.00 0.00 29.16 26.99 2npu h TRP 2101CO -0.13 0.44 0.03 0.22 -2.79 0.00 0.00 178.44 176.22 2npu h ASP 2102N 0.69 0.00 0.24 2.65 3.58 0.26 0.64 116.42 124.48 2npu h ASP 2102Ca 0.18 0.03 -0.00 0.00 0.42 0.00 0.00 57.03 57.66 2npu h ASP 2102Cb -0.02 0.04 -0.01 0.00 1.72 0.00 0.00 39.33 41.06 2npu h ASP 2102CO -0.03 0.03 -0.17 -0.07 -2.88 0.00 0.00 179.24 176.11 2npu h LEU 2103N 0.11 -0.44 0.34 2.28 4.07 -0.31 -0.51 115.31 120.84 2npu h LEU 2103Ca 0.08 0.03 -0.00 0.00 0.08 0.00 0.00 57.88 58.08 2npu h LEU 2103Cb 0.08 0.14 -0.03 0.00 1.08 0.00 0.00 40.66 41.93 2npu h LEU 2103CO -0.12 -0.27 -0.42 1.88 -1.08 0.00 0.00 178.44 178.43 2npu h TYR 2104N -0.42 -1.16 -1.04 1.13 0.05 -0.90 -1.30 116.97 113.34 2npu h TYR 2104Ca -0.02 0.01 0.27 0.00 0.05 0.00 0.00 58.73 59.04 2npu h TYR 2104Cb 0.36 0.46 -0.09 0.00 1.01 0.00 0.00 36.73 38.48 2npu h TYR 2104CO -0.11 -0.56 0.68 -0.92 -1.05 0.00 0.00 178.16 176.20 2npu h TYR 2105N -0.80 0.57 -0.16 4.88 5.03 0.38 2.40 116.97 129.27 2npu h TYR 2105Ca -0.02 0.02 -0.01 0.00 2.58 0.00 0.00 58.73 61.30 2npu h TYR 2105Cb 0.74 -0.17 -0.01 0.00 1.55 0.00 0.00 36.73 38.85 2npu h TYR 2105CO -0.26 0.06 0.07 0.45 -1.32 0.00 0.00 178.16 177.15 2npu h HIS 2106N 0.35 0.24 0.04 -3.82 3.86 0.01 1.87 115.15 117.69 2npu h HIS 2106Ca 0.57 -0.02 -0.25 0.00 -1.16 0.00 0.00 60.37 59.52 2npu h HIS 2106Cb 1.55 -0.07 0.01 0.00 1.06 0.00 0.00 27.41 29.95 2npu h HIS 2106CO -0.00 0.30 -1.05 -0.39 0.86 0.00 0.00 177.93 177.65 2npu h VAL 2107N 0.11 1.38 -0.09 2.45 -1.51 0.32 -0.92 116.25 117.99 2npu h VAL 2107Ca 0.05 -2.50 -0.12 0.00 -1.23 0.00 0.00 66.70 62.91 2npu h VAL 2107Cb 0.16 2.52 -0.01 0.00 -2.13 0.00 0.00 31.29 31.83 2npu h VAL 2107CO -0.00 0.75 -0.48 -0.26 -1.23 0.00 0.00 177.57 176.34 2npu h PHE 2108N 0.24 0.26 0.00 5.19 0.04 0.40 -1.42 116.94 121.65 2npu h PHE 2108Ca -0.11 -0.08 -0.13 0.00 2.80 0.00 0.00 57.97 60.45 2npu h PHE 2108Cb 1.70 -0.05 -0.02 0.00 2.20 0.00 0.00 35.95 39.78 2npu h PHE 2108CO 0.08 0.66 -0.77 0.07 -0.60 0.00 0.00 178.31 177.74 2npu h ARG 2109N 0.17 0.00 0.08 1.51 -0.00 0.29 -3.34 114.38 113.10 2npu h ARG 2109Ca 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 59.98 59.98 2npu h ARG 2109Cb 0.92 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 30.89 2npu h ARG 2109CO 0.07 0.50 -0.04 -0.09 -0.00 0.00 0.00 179.97 180.42 2npu h ARG 2110N 0.00 -0.10 -1.51 0.08 1.12 -0.92 -1.09 114.38 111.95 2npu h ARG 2110Ca -0.04 0.01 0.44 0.00 -1.11 0.00 0.00 59.98 59.27 2npu h ARG 2110Cb 1.47 0.02 -0.06 0.00 -0.01 0.00 0.00 29.97 31.40 2npu h ARG 2110CO 0.07 0.43 1.21 -0.84 -3.11 0.00 0.00 179.97 177.73 2npu h ILE 2111N -0.76 0.11 0.00 1.20 3.07 -1.38 0.34 117.51 120.09 2npu h ILE 2111Ca -0.01 0.00 -0.11 0.00 1.55 0.00 0.00 64.86 66.29 2npu h ILE 2111Cb 0.59 0.12 -0.02 0.00 -0.27 0.00 0.00 36.82 37.24 2npu h ILE 2111CO 0.02 0.00 -0.74 0.28 -1.05 0.00 0.00 178.15 176.66 2npu h SER 2112N 0.00 0.00 -2.79 2.16 0.02 -1.66 -3.48 113.55 107.81 2npu h SER 2112Ca 0.72 -0.37 -0.53 0.00 -0.84 0.00 0.00 61.79 60.77 2npu h SER 2112Cb 3.13 0.00 0.23 0.00 0.14 0.00 0.00 62.40 65.90 2npu h SER 2112CO -0.01 1.11 -1.09 1.17 -1.14 0.00 0.00 176.83 176.86 2npu n LYS 2113N -4.55 -0.33 0.00 3.45 3.00 0.12 -5.14 118.16 114.72 2npu n LYS 2113Ca -0.18 -0.07 0.00 0.00 -0.00 0.00 0.00 58.31 58.06 2npu n LYS 2113Cb 0.46 -1.56 0.00 0.00 0.00 0.00 0.00 35.03 33.93 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.40 178.34