#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 0.26 -2.63 0.03 0.28 -1.26 -4.89 120.64 112.44 2npu n GLU 2015Ca 0.00 -0.15 -0.22 0.00 -0.16 0.00 0.00 57.16 56.63 2npu n GLU 2015Cb 0.00 -1.50 0.08 0.00 1.43 0.00 0.00 31.44 31.45 2npu n GLU 2015CO 0.00 0.00 0.00 -0.51 -0.16 0.00 0.00 177.13 176.46 2npu s LEU 2016N -2.84 3.09 0.48 -1.84 2.01 -1.26 -4.96 118.68 113.37 2npu s LEU 2016Ca 0.16 -0.24 0.00 0.00 0.01 0.00 0.00 54.13 54.05 2npu s LEU 2016Cb 0.18 -2.32 0.00 0.00 0.01 0.00 0.00 46.19 44.06 2npu s LEU 2016CO 0.63 -1.55 0.00 -0.38 1.01 0.00 0.00 176.35 176.07 2npu n ILE 2017N -2.61 -4.99 -3.63 -0.59 -0.00 -1.26 -5.08 119.36 101.21 2npu n ILE 2017Ca 0.12 2.21 -0.09 0.00 -0.00 0.00 0.00 62.75 65.00 2npu n ILE 2017Cb 0.60 -3.05 -0.07 0.00 -0.00 0.00 0.00 39.64 37.13 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 176.55 176.42 2npu s ARG 2018N -3.96 0.48 0.37 0.38 1.81 -1.26 -5.11 118.95 111.65 2npu s ARG 2018Ca 0.00 0.50 -0.28 0.00 -1.72 0.00 0.00 55.73 54.23 2npu s ARG 2018Cb 0.00 0.23 -0.11 0.00 -0.45 0.00 0.00 34.95 34.62 2npu s ARG 2018CO 0.00 -0.07 1.44 0.08 -0.68 0.00 0.00 175.30 176.07 2npu s VAL 2019N 0.04 2.21 0.00 3.52 1.01 -1.26 -4.99 120.40 120.93 2npu s VAL 2019Ca 0.03 0.21 0.00 0.00 0.00 0.00 0.00 61.98 62.22 2npu s VAL 2019Cb -0.04 -3.13 0.00 0.00 0.00 0.00 0.00 36.38 33.20 2npu s VAL 2019CO -0.06 0.05 0.00 -0.81 0.00 0.00 0.00 175.10 174.28 2npu n PRO 2020N 0.53 0.00 -1.70 2.72 -0.04 -1.26 -4.46 135.00 130.79 2npu n PRO 2020Ca 0.01 0.00 -0.17 0.00 -0.04 0.00 0.00 63.50 63.29 2npu n PRO 2020Cb 0.40 -0.12 -0.10 0.00 -0.04 0.00 0.00 33.50 33.64 2npu n PRO 2020CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 2npu s ILE 2021N 0.00 3.13 0.03 0.52 -5.25 -1.26 -4.51 121.20 113.86 2npu s ILE 2021Ca 0.00 -0.21 -0.11 0.00 -0.99 0.00 0.00 60.65 59.35 2npu s ILE 2021Cb 0.00 -3.99 0.01 0.00 2.95 0.00 0.00 42.46 41.43 2npu s ILE 2021CO 0.00 -0.24 0.22 -0.22 -1.79 0.00 0.00 174.94 172.91 2npu s LEU 2022N 15.57 1.24 0.13 0.37 1.98 -1.26 -5.03 118.68 131.68 2npu s LEU 2022Ca 0.80 -0.25 -0.26 0.00 -2.89 0.00 0.00 54.13 51.53 2npu s LEU 2022Cb -0.05 1.02 -0.02 0.00 0.66 0.00 0.00 46.19 47.80 2npu s LEU 2022CO 0.16 -0.53 1.62 -0.50 -1.89 0.00 0.00 176.35 175.21 2npu h TRP 2023N 3.59 -0.83 -0.32 5.38 4.06 -1.95 0.74 115.95 126.62 2npu h TRP 2023Ca -0.32 0.04 0.09 0.00 2.06 0.00 0.00 58.89 60.76 2npu h TRP 2023Cb 1.19 0.38 -0.01 0.00 -1.00 0.00 0.00 29.16 29.72 2npu h TRP 2023CO 0.51 -0.39 0.70 0.45 -3.56 0.00 0.00 178.44 176.16 2npu h HIS 2024N -0.39 0.00 -0.20 0.49 3.86 -1.94 1.55 115.15 118.52 2npu h HIS 2024Ca 0.09 0.00 -0.20 0.00 -1.16 0.00 0.00 60.37 59.11 2npu h HIS 2024Cb 0.53 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.00 2npu h HIS 2024CO -0.38 0.00 -0.65 1.49 0.86 0.00 0.00 177.93 179.24 2npu h GLU 2025N 0.00 0.74 -0.04 2.45 4.57 0.28 -1.71 114.58 120.86 2npu h GLU 2025Ca 0.15 -0.53 -0.14 0.00 -1.18 0.00 0.00 59.36 57.67 2npu h GLU 2025Cb 1.55 0.09 -0.01 0.00 -0.16 0.00 0.00 28.75 30.21 2npu h GLU 2025CO -0.00 1.15 -0.60 0.00 -1.18 0.00 0.00 179.01 178.38 2npu h MET 2026N 0.54 0.13 0.03 1.92 -0.00 0.24 -1.33 114.93 116.46 2npu h MET 2026Ca -0.02 -0.09 -0.00 0.00 -0.00 0.00 0.00 59.70 59.59 2npu h MET 2026Cb 1.25 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.87 2npu h MET 2026CO 0.13 0.69 -0.01 -1.49 -0.00 0.00 0.00 176.91 176.23 2npu h TRP 2027N 0.10 -0.04 0.13 -0.10 4.06 -1.30 1.20 115.95 120.00 2npu h TRP 2027Ca -0.01 -0.00 0.01 0.00 2.06 0.00 0.00 58.89 60.96 2npu h TRP 2027Cb 1.08 0.01 -0.03 0.00 -1.00 0.00 0.00 29.16 29.23 2npu h TRP 2027CO 0.01 0.42 -0.22 0.45 -3.56 0.00 0.00 178.44 175.54 2npu h HIS 2028N -0.50 -0.58 -0.56 0.49 3.86 -1.28 0.82 115.15 117.40 2npu h HIS 2028Ca -0.00 0.01 -0.08 0.00 -1.16 0.00 0.00 60.37 59.13 2npu h HIS 2028Cb 0.47 0.24 -0.02 0.00 1.06 0.00 0.00 27.41 29.15 2npu h HIS 2028CO 0.08 -0.32 0.02 0.93 0.86 0.00 0.00 177.93 179.51 2npu h GLU 2029N -0.42 0.95 0.25 2.45 4.39 -1.26 -0.57 114.58 120.37 2npu h GLU 2029Ca 0.02 -0.27 -0.01 0.00 0.34 0.00 0.00 59.36 59.44 2npu h GLU 2029Cb 0.43 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.97 2npu h GLU 2029CO -0.11 0.93 -0.24 0.78 -1.16 0.00 0.00 179.01 179.21 2npu h GLY 2030N 1.00 -0.96 1.54 -3.84 0.00 0.21 -1.21 103.07 99.81 2npu h GLY 2030Ca 0.17 0.43 0.05 0.00 0.00 0.00 0.00 47.33 47.98 2npu h GLY 2030CO 0.02 -0.31 0.19 1.41 0.00 0.00 0.00 176.54 177.85 2npu h LEU 2031N -0.49 0.12 -0.27 3.11 3.38 -0.88 -0.21 115.31 120.07 2npu h LEU 2031Ca -0.03 -0.00 0.06 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2031Cb 0.42 -0.03 -0.06 0.00 0.09 0.00 0.00 40.66 41.09 2npu h LEU 2031CO -0.02 0.08 -0.10 -0.08 0.09 0.00 0.00 178.44 178.40 2npu h GLU 2032N 0.13 -0.05 -0.06 1.13 4.81 -0.38 1.45 114.58 121.61 2npu h GLU 2032Ca 0.12 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.26 2npu h GLU 2032Cb 0.33 0.01 0.00 0.00 0.63 0.00 0.00 28.75 29.72 2npu h GLU 2032CO -0.02 -0.03 -0.33 1.49 -0.73 0.00 0.00 179.01 179.39 2npu h GLU 2033N -0.05 0.34 -0.27 1.92 4.81 -0.27 -1.72 114.58 119.33 2npu h GLU 2033Ca 0.14 -0.28 0.05 0.00 -0.13 0.00 0.00 59.36 59.14 2npu h GLU 2033Cb 0.26 0.06 -0.05 0.00 0.63 0.00 0.00 28.75 29.65 2npu h GLU 2033CO -0.31 0.93 -0.02 0.00 -0.73 0.00 0.00 179.01 178.88 2npu h ALA 2034N 0.41 0.23 -0.61 2.92 0.00 -0.74 0.02 119.26 121.49 2npu h ALA 2034Ca -0.02 0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.97 2npu h ALA 2034Cb 0.99 0.15 -0.03 0.00 0.00 0.00 0.00 17.79 18.91 2npu h ALA 2034CO 0.07 -0.43 0.39 0.66 0.00 0.00 0.00 179.25 179.94 2npu h SER 2035N 0.06 0.71 -0.86 0.00 4.64 0.20 -0.73 113.55 117.57 2npu h SER 2035Ca 0.13 -0.04 0.10 0.00 -0.47 0.00 0.00 61.79 61.51 2npu h SER 2035Cb 0.18 -0.18 -0.06 0.00 -0.31 0.00 0.00 62.40 62.03 2npu h SER 2035CO -0.24 0.54 0.56 -0.09 -0.87 0.00 0.00 176.83 176.73 2npu h ARG 2036N 0.82 0.80 -0.13 4.77 2.43 -0.33 1.69 114.38 124.43 2npu h ARG 2036Ca 0.22 -0.05 -0.16 0.00 -0.81 0.00 0.00 59.98 59.19 2npu h ARG 2036Cb -0.06 -0.18 -0.01 0.00 -0.42 0.00 0.00 29.97 29.30 2npu h ARG 2036CO -0.05 0.53 -0.58 -0.07 -1.51 0.00 0.00 179.97 178.29 2npu h LEU 2037N 0.82 0.47 0.06 3.80 3.38 -0.13 1.47 115.31 125.18 2npu h LEU 2037Ca 0.40 -0.26 -0.00 0.00 0.09 0.00 0.00 57.88 58.10 2npu h LEU 2037Cb 0.44 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.05 2npu h LEU 2037CO -0.17 0.95 -0.03 0.22 0.09 0.00 0.00 178.44 179.51 2npu h TYR 2038N 0.32 -0.07 -0.02 1.13 3.20 0.60 -1.79 116.97 120.33 2npu h TYR 2038Ca -0.00 -0.00 -0.12 0.00 3.14 0.00 0.00 58.73 61.75 2npu h TYR 2038Cb 1.11 0.02 0.01 0.00 1.54 0.00 0.00 36.73 39.41 2npu h TYR 2038CO 0.04 0.51 -0.44 0.74 -1.64 0.00 0.00 178.16 177.36 2npu h PHE 2039N -0.91 0.49 0.30 -3.82 0.04 0.23 -3.34 116.94 109.93 2npu h PHE 2039Ca -0.01 -0.25 -0.01 0.00 2.80 0.00 0.00 57.97 60.50 2npu h PHE 2039Cb 0.61 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.70 2npu h PHE 2039CO 0.15 1.04 -0.15 0.78 -0.60 0.00 0.00 178.31 179.53 2npu h GLY 2040N -0.20 -0.42 -0.24 -1.45 0.00 0.20 -3.47 103.07 97.48 2npu h GLY 2040Ca -0.05 0.16 -0.11 0.00 0.00 0.00 0.00 47.33 47.33 2npu h GLY 2040CO 0.09 -0.15 -0.10 -1.84 0.00 0.00 0.00 176.54 174.54 2npu n GLU 2041N -5.22 0.75 -1.00 4.80 0.28 -0.68 -5.01 120.64 114.56 2npu n GLU 2041Ca -0.10 -0.72 -0.12 0.00 -0.16 0.00 0.00 57.16 56.06 2npu n GLU 2041Cb 0.21 0.42 0.18 0.00 1.43 0.00 0.00 31.44 33.68 2npu n GLU 2041CO 0.00 0.00 0.00 -2.13 -0.16 0.00 0.00 177.13 174.84 2npu n ARG 2042N -0.18 2.03 -3.41 3.44 3.00 -1.22 -3.70 116.66 116.62 2npu n ARG 2042Ca -0.01 -3.18 -0.44 0.00 -0.00 0.00 0.00 57.85 54.22 2npu n ARG 2042Cb 0.13 -1.96 -0.03 0.00 0.00 0.00 0.00 32.46 30.60 2npu n ARG 2042CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.63 178.84 2npu s ASN 2043N -2.18 6.60 0.54 6.15 2.47 -1.19 -4.84 114.94 122.49 2npu s ASN 2043Ca 0.49 -2.96 0.32 0.00 0.42 0.00 0.00 52.86 51.13 2npu s ASN 2043Cb 0.43 -2.14 1.44 0.00 -1.45 0.00 0.00 41.25 39.53 2npu s ASN 2043CO 0.03 -0.46 2.02 0.58 -3.72 0.00 0.00 177.10 175.55 2npu h VAL 2044N 4.58 0.21 -0.74 -5.21 2.07 -1.89 -2.72 116.25 112.55 2npu h VAL 2044Ca 0.11 -0.57 0.12 0.00 0.82 0.00 0.00 66.70 67.18 2npu h VAL 2044Cb 0.98 1.46 -0.08 0.00 -1.52 0.00 0.00 31.29 32.13 2npu h VAL 2044CO 0.80 0.07 0.34 0.07 0.02 0.00 0.00 177.57 178.86 2npu h LYS 2045N 0.00 0.51 -0.04 1.57 -0.00 -1.96 -0.98 116.57 115.67 2npu h LYS 2045Ca -0.00 -0.03 0.04 0.00 -0.00 0.00 0.00 60.65 60.66 2npu h LYS 2045Cb 0.46 -0.12 -0.05 0.00 -0.00 0.00 0.00 32.23 32.52 2npu h LYS 2045CO 0.01 0.34 -0.29 0.78 -0.00 0.00 0.00 179.45 180.28 2npu h GLY 2046N 0.53 -0.44 0.47 0.07 0.00 -1.87 0.45 103.07 102.28 2npu h GLY 2046Ca 0.39 0.35 0.06 0.00 0.00 0.00 0.00 47.33 48.14 2npu h GLY 2046CO -0.34 -0.22 0.00 1.98 0.00 0.00 0.00 176.54 177.96 2npu h MET 2047N -0.42 0.09 -0.84 4.80 1.85 -1.45 0.33 114.93 119.30 2npu h MET 2047Ca 0.07 -0.01 -0.00 0.00 -0.61 0.00 0.00 59.70 59.16 2npu h MET 2047Cb 0.52 -0.02 -0.04 0.00 0.43 0.00 0.00 31.60 32.49 2npu h MET 2047CO -0.28 0.06 0.52 0.74 -0.40 0.00 0.00 176.91 177.56 2npu h PHE 2048N 0.10 1.08 0.00 1.39 0.04 -0.64 0.46 116.94 119.37 2npu h PHE 2048Ca 0.16 0.01 0.00 0.00 2.80 0.00 0.00 57.97 60.94 2npu h PHE 2048Cb 0.22 -0.36 0.00 0.00 2.20 0.00 0.00 35.95 38.01 2npu h PHE 2048CO -0.24 0.71 0.00 0.39 -0.60 0.00 0.00 178.31 178.57 2npu n GLU 2049N -4.38 0.19 0.02 1.51 -0.58 0.15 -0.39 120.64 117.15 2npu n GLU 2049Ca 0.09 0.25 -0.20 0.00 -0.42 0.00 0.00 57.16 56.88 2npu n GLU 2049Cb 0.05 -1.76 -0.14 0.00 -0.57 0.00 0.00 31.44 29.02 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 1.28 0.03 2.62 2.07 0.17 -3.33 116.25 119.08 2npu h VAL 2050Ca 0.00 -2.45 -0.13 0.00 0.82 0.00 0.00 66.70 64.95 2npu h VAL 2050Cb 0.56 2.94 0.01 0.00 -1.52 0.00 0.00 31.29 33.28 2npu h VAL 2050CO 0.00 0.68 -0.52 -0.07 0.02 0.00 0.00 177.57 177.68 2npu h LEU 2051N -0.41 0.41 -0.73 2.57 4.07 -1.10 -2.46 115.31 117.67 2npu h LEU 2051Ca -0.22 -0.81 0.11 0.00 0.08 0.00 0.00 57.88 57.04 2npu h LEU 2051Cb 1.64 -0.13 -0.11 0.00 1.08 0.00 0.00 40.66 43.14 2npu h LEU 2051CO 0.08 1.18 -0.30 -0.62 -1.08 0.00 0.00 178.44 177.70 2npu n GLU 2052N -4.30 -0.18 -0.02 1.13 -0.58 0.47 0.28 120.64 117.44 2npu n GLU 2052Ca -0.11 1.11 -0.12 0.00 -0.42 0.00 0.00 57.16 57.62 2npu n GLU 2052Cb 0.65 -1.65 -0.10 0.00 -0.57 0.00 0.00 31.44 29.76 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 -0.05 -0.26 3.49 0.13 -1.67 -0.78 132.00 132.85 2npu h PRO 2053Ca 0.24 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.43 2npu h PRO 2053Cb 0.42 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.48 2npu h PRO 2053CO -0.72 0.62 -0.37 -0.07 -0.23 0.00 0.00 178.00 177.23 2npu h LEU 2054N -0.80 -1.19 0.18 1.56 4.07 -0.34 1.81 115.31 120.60 2npu h LEU 2054Ca -0.00 0.18 -0.01 0.00 0.08 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.68 0.52 0.00 0.00 1.08 0.00 0.00 40.66 42.94 2npu h LEU 2054CO 0.01 -0.37 -0.09 0.45 -1.08 0.00 0.00 178.44 177.36 2npu h HIS 2055N -0.37 -0.24 -0.42 1.13 3.86 0.40 -1.90 115.15 117.62 2npu h HIS 2055Ca 0.12 -0.00 0.08 0.00 -1.16 0.00 0.00 60.37 59.41 2npu h HIS 2055Cb 0.57 0.08 -0.08 0.00 1.06 0.00 0.00 27.41 29.05 2npu h HIS 2055CO -0.51 -0.15 -0.07 0.00 0.86 0.00 0.00 177.93 178.06 2npu h ALA 2056N 0.56 0.31 -0.97 2.45 0.00 -0.18 0.13 119.26 121.57 2npu h ALA 2056Ca -0.02 0.15 0.20 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2056Cb 0.20 0.28 -0.09 0.00 0.00 0.00 0.00 17.79 18.19 2npu h ALA 2056CO 0.04 -0.43 0.61 1.98 0.00 0.00 0.00 179.25 181.44 2npu h MET 2057N 0.03 0.59 -0.29 0.00 -1.53 0.31 0.32 114.93 114.37 2npu h MET 2057Ca 0.20 -0.04 -0.11 0.00 -3.44 0.00 0.00 59.70 56.31 2npu h MET 2057Cb 0.30 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.21 2npu h MET 2057CO -0.40 0.39 -0.29 0.52 0.14 0.00 0.00 176.91 177.27 2npu h MET 2058N 0.61 0.59 0.23 0.39 2.86 0.02 1.81 114.93 121.44 2npu h MET 2058Ca 0.53 -0.25 -0.01 0.00 -2.06 0.00 0.00 59.70 57.91 2npu h MET 2058Cb 1.03 -0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.67 2npu h MET 2058CO -0.28 0.82 -0.11 0.93 1.06 0.00 0.00 176.91 179.32 2npu h GLU 2059N 0.51 -0.30 0.00 1.72 5.08 0.54 -3.20 114.58 118.93 2npu h GLU 2059Ca 0.06 0.02 -0.02 0.00 -1.00 0.00 0.00 59.36 58.42 2npu h GLU 2059Cb 0.76 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.08 2npu h GLU 2059CO 0.06 -0.20 -0.10 0.07 -1.00 0.00 0.00 179.01 177.84 2npu h ARG 2060N -0.65 0.00 -3.20 2.33 0.11 -0.87 -3.33 114.38 108.77 2npu h ARG 2060Ca -0.03 0.00 -0.66 0.00 0.10 0.00 0.00 59.98 59.39 2npu h ARG 2060Cb 0.24 0.00 -0.39 0.00 1.11 0.00 0.00 29.97 30.93 2npu h ARG 2060CO 0.05 0.10 -0.37 0.20 0.10 0.00 0.00 179.97 180.06 2npu s GLY 2061N -4.22 2.98 0.00 0.08 0.00 0.62 -5.04 107.32 101.73 2npu s GLY 2061Ca 0.00 -3.82 0.00 0.00 0.00 0.00 0.00 44.72 40.90 2npu s GLY 2061CO 0.58 1.13 0.00 -1.55 0.00 0.00 0.00 173.10 173.26 2npu n PRO 2062N 2.17 0.74 0.02 2.90 -0.04 -1.21 -4.04 135.00 135.54 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 1.04 -0.04 0.00 0.00 175.50 176.50 2npu n GLN 2063N -0.22 0.00 -3.70 0.54 1.13 -1.26 -5.04 117.38 108.83 2npu n GLN 2063Ca 0.00 0.00 0.02 0.00 -1.94 0.00 0.00 57.00 55.08 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 -0.08 -1.44 0.00 0.00 177.06 175.54 2npu s THR 2064N -1.14 0.00 0.55 5.09 -1.32 -1.26 -4.94 115.64 112.61 2npu s THR 2064Ca 0.00 -0.17 0.36 0.00 -1.21 0.00 0.00 61.69 60.67 2npu s THR 2064Cb 0.00 -2.23 0.54 0.00 -1.51 0.00 0.00 72.50 69.30 2npu s THR 2064CO 0.00 0.00 1.78 0.25 -2.21 0.00 0.00 174.62 174.44 2npu h LEU 2065N 2.00 0.00 0.10 9.08 7.12 -2.02 0.93 115.31 132.52 2npu h LEU 2065Ca -0.29 0.00 -0.00 0.00 0.13 0.00 0.00 57.88 57.71 2npu h LEU 2065Cb 1.20 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.33 2npu h LEU 2065CO 0.29 0.00 -0.05 0.11 -0.13 0.00 0.00 178.44 178.67 2npu h LYS 2066N 0.00 -0.13 0.00 1.25 1.57 -2.02 -2.94 116.57 114.30 2npu h LYS 2066Ca 0.55 0.01 -0.06 0.00 -1.87 0.00 0.00 60.65 59.28 2npu h LYS 2066Cb 2.28 0.03 -0.01 0.00 0.08 0.00 0.00 32.23 34.61 2npu h LYS 2066CO -0.01 0.21 -0.27 0.93 -0.57 0.00 0.00 179.45 179.75 2npu h GLU 2067N -0.49 0.00 -0.75 3.15 4.39 -0.28 -2.86 114.58 117.74 2npu h GLU 2067Ca -0.01 0.00 0.14 0.00 0.34 0.00 0.00 59.36 59.83 2npu h GLU 2067Cb 0.40 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.00 2npu h GLU 2067CO 0.02 0.27 0.50 1.15 -1.16 0.00 0.00 179.01 179.79 2npu h THR 2068N 0.00 0.81 -0.37 1.13 2.02 0.75 0.89 112.91 118.14 2npu h THR 2068Ca -0.00 -0.15 -0.13 0.00 0.77 0.00 0.00 66.41 66.90 2npu h THR 2068Cb 0.74 0.34 -0.01 0.00 -1.74 0.00 0.00 68.15 67.49 2npu h THR 2068CO 0.04 0.08 -0.26 0.28 0.37 0.00 0.00 175.52 176.02 2npu h SER 2069N 0.43 0.87 0.34 4.18 0.02 -1.47 -1.55 113.55 116.36 2npu h SER 2069Ca 0.36 -0.44 -0.02 0.00 -0.84 0.00 0.00 61.79 60.86 2npu h SER 2069Cb 0.81 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 63.11 2npu h SER 2069CO -0.12 1.12 -0.16 0.15 -1.14 0.00 0.00 176.83 176.68 2npu h PHE 2070N 0.62 -0.42 -0.21 3.45 3.04 -1.00 1.07 116.94 123.49 2npu h PHE 2070Ca 0.07 -0.01 0.05 0.00 3.98 0.00 0.00 57.97 62.06 2npu h PHE 2070Cb 0.83 0.14 -0.01 0.00 2.56 0.00 0.00 35.95 39.47 2npu h PHE 2070CO 0.06 -0.20 0.15 -0.97 -2.02 0.00 0.00 178.31 175.33 2npu h ASN 2071N -0.55 0.07 0.58 0.41 -1.24 -1.13 -0.28 115.58 113.44 2npu h ASN 2071Ca -0.05 -0.00 -0.27 0.00 0.71 0.00 0.00 56.30 56.69 2npu h ASN 2071Cb 0.41 -0.02 0.01 0.00 0.73 0.00 0.00 38.32 39.45 2npu h ASN 2071CO 0.08 0.05 -1.23 1.56 -1.29 0.00 0.00 177.43 176.60 2npu h GLN 2072N 0.08 0.30 -0.08 6.67 4.20 -0.70 1.95 115.11 127.53 2npu h GLN 2072Ca 0.10 -0.49 0.02 0.00 0.06 0.00 0.00 58.65 58.34 2npu h GLN 2072Cb 0.28 0.18 -0.00 0.00 0.30 0.00 0.00 27.48 28.24 2npu h GLN 2072CO -0.01 1.22 0.07 0.00 -0.67 0.00 0.00 178.83 179.44 2npu h ALA 2073N 0.57 1.88 0.00 3.87 0.00 0.29 -2.48 119.26 123.40 2npu h ALA 2073Ca -0.14 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.77 2npu h ALA 2073Cb 1.94 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.74 2npu h ALA 2073CO 0.20 -0.11 -1.09 0.66 0.00 0.00 0.00 179.25 178.92 2npu n TYR 2074N -4.21 0.00 -0.26 0.00 4.01 -0.86 -4.60 117.16 111.25 2npu n TYR 2074Ca -0.01 0.00 0.18 0.00 -0.16 0.00 0.00 57.90 57.91 2npu n TYR 2074Cb 0.17 -0.11 0.33 0.00 -0.31 0.00 0.00 39.34 39.42 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 1.95 -0.84 0.13 2.72 0.00 0.66 0.20 105.19 110.02 2npu n GLY 2075Ca -0.01 0.70 -0.23 0.00 0.00 0.00 0.00 46.02 46.48 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 0.44 0.66 1.61 9.65 -1.82 -2.77 114.38 122.15 2npu h ARG 2076Ca 0.55 -0.76 -0.03 0.00 -1.10 0.00 0.00 59.98 58.65 2npu h ARG 2076Cb 1.32 0.28 -0.00 0.00 -1.39 0.00 0.00 29.97 30.18 2npu h ARG 2076CO -0.67 1.36 -0.41 -0.44 2.80 0.00 0.00 179.97 182.62 2npu h ASP 2077N -0.07 -1.03 -0.93 -3.80 3.32 0.19 -0.36 116.42 113.74 2npu h ASP 2077Ca -0.21 0.06 0.20 0.00 0.02 0.00 0.00 57.03 57.10 2npu h ASP 2077Cb 1.95 0.30 -0.07 0.00 0.22 0.00 0.00 39.33 41.73 2npu h ASP 2077CO 0.23 -0.62 0.61 -0.07 -1.72 0.00 0.00 179.24 177.66 2npu h LEU 2078N -1.00 0.48 -0.21 1.55 3.38 0.69 0.98 115.31 121.18 2npu h LEU 2078Ca -0.09 0.05 0.02 0.00 0.09 0.00 0.00 57.88 57.95 2npu h LEU 2078Cb 0.80 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.49 2npu h LEU 2078CO 0.09 0.18 0.09 0.24 0.09 0.00 0.00 178.44 179.13 2npu h MET 2079N 0.47 0.20 0.79 1.13 2.86 -1.06 0.86 114.93 120.18 2npu h MET 2079Ca 0.49 -0.01 -0.04 0.00 -2.06 0.00 0.00 59.70 58.08 2npu h MET 2079Cb 1.14 -0.04 0.01 0.00 0.06 0.00 0.00 31.60 32.76 2npu h MET 2079CO -0.21 0.13 -0.38 1.49 1.06 0.00 0.00 176.91 179.00 2npu h GLU 2080N 0.20 -1.03 -0.88 1.72 4.81 0.82 -0.72 114.58 119.51 2npu h GLU 2080Ca 0.09 0.07 0.15 0.00 -0.13 0.00 0.00 59.36 59.54 2npu h GLU 2080Cb 0.04 0.23 -0.09 0.00 0.63 0.00 0.00 28.75 29.56 2npu h GLU 2080CO -0.08 -0.69 0.48 0.00 -0.73 0.00 0.00 179.01 178.00 2npu h ALA 2081N -1.29 1.35 -0.93 2.92 0.00 -1.13 0.26 119.26 120.44 2npu h ALA 2081Ca -0.11 0.08 0.03 0.00 0.00 0.00 0.00 54.91 54.91 2npu h ALA 2081Cb 0.82 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.51 2npu h ALA 2081CO 0.18 -0.05 0.61 0.37 0.00 0.00 0.00 179.25 180.36 2npu h GLN 2082N 0.68 1.16 -0.39 0.00 4.15 0.87 0.16 115.11 121.73 2npu h GLN 2082Ca 0.48 -0.07 -0.07 0.00 0.77 0.00 0.00 58.65 59.76 2npu h GLN 2082Cb 0.67 -0.26 -0.02 0.00 0.21 0.00 0.00 27.48 28.07 2npu h GLN 2082CO -0.35 0.77 -0.04 1.49 -1.93 0.00 0.00 178.83 178.77 2npu h GLU 2083N 1.20 0.65 0.00 1.69 4.81 0.11 -0.68 114.58 122.35 2npu h GLU 2083Ca 0.36 -0.17 -0.06 0.00 -0.13 0.00 0.00 59.36 59.36 2npu h GLU 2083Cb -0.02 -0.08 -0.01 0.00 0.63 0.00 0.00 28.75 29.27 2npu h GLU 2083CO -0.10 0.69 -0.30 -1.49 -0.73 0.00 0.00 179.01 177.08 2npu h TRP 2084N 0.61 0.00 0.47 0.92 4.06 -0.02 0.64 115.95 122.62 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 0.44 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.61 2npu h TRP 2084CO 0.02 0.30 -0.22 0.00 -3.56 0.00 0.00 178.44 174.98 2npu h ARG 2086N -1.11 0.00 -0.17 0.00 0.11 -1.19 -0.37 114.38 111.64 2npu h ARG 2086Ca -0.06 0.00 -0.14 0.00 0.10 0.00 0.00 59.98 59.87 2npu h ARG 2086Cb 0.53 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.60 2npu h ARG 2086CO 0.11 0.19 -0.50 -0.22 0.10 0.00 0.00 179.97 179.64 2npu h LYS 2087N 0.00 0.47 0.03 0.08 3.11 -0.83 -0.64 116.57 118.79 2npu h LYS 2087Ca -0.00 -0.27 -0.00 0.00 -2.81 0.00 0.00 60.65 57.57 2npu h LYS 2087Cb 0.38 0.02 0.00 0.00 -1.00 0.00 0.00 32.23 31.64 2npu h LYS 2087CO 0.02 0.86 -0.02 -0.92 -2.81 0.00 0.00 179.45 176.59 2npu h TYR 2088N 0.37 -0.04 -0.45 1.91 3.20 -0.03 -1.83 116.97 120.10 2npu h TYR 2088Ca 0.02 -0.00 0.01 0.00 3.14 0.00 0.00 58.73 61.90 2npu h TYR 2088Cb 1.01 0.01 -0.02 0.00 1.54 0.00 0.00 36.73 39.27 2npu h TYR 2088CO 0.03 0.62 0.30 0.52 -1.64 0.00 0.00 178.16 177.99 2npu h MET 2089N -0.79 0.56 0.53 1.82 2.86 -1.14 -1.91 114.93 116.87 2npu h MET 2089Ca -0.00 -0.03 -0.03 0.00 -2.06 0.00 0.00 59.70 57.58 2npu h MET 2089Cb 0.68 -0.13 0.01 0.00 0.06 0.00 0.00 31.60 32.22 2npu h MET 2089CO 0.01 0.37 -0.25 -0.22 1.06 0.00 0.00 176.91 177.88 2npu h LYS 2090N 0.58 -0.68 0.00 1.72 1.63 -1.16 -3.45 116.57 115.20 2npu h LYS 2090Ca 0.17 0.05 0.00 0.00 -0.85 0.00 0.00 60.65 60.02 2npu h LYS 2090Cb -0.02 0.16 0.00 0.00 -0.60 0.00 0.00 32.23 31.77 2npu h LYS 2090CO -0.04 -0.41 0.00 0.43 -3.45 0.00 0.00 179.45 175.98 2npu n SER 2091N -5.26 0.00 0.00 4.20 7.64 -0.75 -5.09 113.62 114.36 2npu n SER 2091Ca -0.10 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.78 2npu n SER 2091Cb 0.30 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.50 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 4.92 3.21 0.23 0.00 -0.74 -4.85 105.19 107.97 2npu n GLY 2092Ca 0.00 -1.82 -0.09 0.00 0.00 0.00 0.00 46.02 44.10 2npu n GLY 2092CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2npu s ASN 2093N 0.86 0.07 0.31 1.61 2.47 -1.26 -4.97 114.94 114.04 2npu s ASN 2093Ca 0.00 -0.58 0.08 0.00 0.42 0.00 0.00 52.86 52.78 2npu s ASN 2093Cb 0.00 0.35 0.89 0.00 -1.45 0.00 0.00 41.25 41.04 2npu s ASN 2093CO 0.00 -0.72 1.67 1.62 -3.72 0.00 0.00 177.10 175.95 2npu h VAL 2094N 2.78 0.36 -0.53 -5.21 3.04 -1.98 0.64 116.25 115.36 2npu h VAL 2094Ca -0.34 -0.11 0.11 0.00 -1.01 0.00 0.00 66.70 65.34 2npu h VAL 2094Cb 1.20 -0.00 -0.10 0.00 -2.01 0.00 0.00 31.29 30.39 2npu h VAL 2094CO 0.54 0.06 -0.09 0.50 -1.01 0.00 0.00 177.57 177.58 2npu h LYS 2095N 0.33 0.03 -0.53 4.17 3.64 -1.99 1.17 116.57 123.40 2npu h LYS 2095Ca 0.64 -0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.96 2npu h LYS 2095Cb 1.35 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 33.14 2npu h LYS 2095CO -0.59 0.02 0.11 0.38 -2.27 0.00 0.00 179.45 177.10 2npu h ASP 2096N 0.04 0.82 -0.54 4.20 2.03 -0.20 -1.25 116.42 121.52 2npu h ASP 2096Ca 0.26 -0.24 0.03 0.00 -0.73 0.00 0.00 57.03 56.34 2npu h ASP 2096Cb 0.40 -0.22 -0.04 0.00 -0.83 0.00 0.00 39.33 38.65 2npu h ASP 2096CO -0.51 0.85 0.32 0.25 -1.03 0.00 0.00 179.24 179.12 2npu h LEU 2097N 0.75 0.51 -0.34 0.15 5.85 0.96 -0.88 115.31 122.31 2npu h LEU 2097Ca 0.16 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.90 2npu h LEU 2097Cb 0.36 -0.10 -0.02 0.00 0.37 0.00 0.00 40.66 41.27 2npu h LEU 2097CO 0.01 0.36 0.21 0.74 -0.34 0.00 0.00 178.44 179.41 2npu h THR 2098N 0.63 1.06 -0.23 1.05 2.02 0.16 -0.78 112.91 116.81 2npu h THR 2098Ca 0.22 -0.15 0.05 0.00 0.77 0.00 0.00 66.41 67.30 2npu h THR 2098Cb 0.03 0.59 -0.05 0.00 -1.74 0.00 0.00 68.15 66.99 2npu h THR 2098CO -0.10 0.08 -0.07 -0.61 0.37 0.00 0.00 175.52 175.19 2npu h GLN 2099N 0.42 -0.02 -0.88 6.66 -0.00 -0.63 0.45 115.11 121.12 2npu h GLN 2099Ca 0.13 0.00 0.07 0.00 -0.00 0.00 0.00 58.65 58.85 2npu h GLN 2099Cb -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 27.48 27.40 2npu h GLN 2099CO -0.05 -0.01 0.54 0.00 0.00 0.00 0.00 178.83 179.31 2npu h ALA 2100N 1.20 1.23 -0.27 3.38 0.00 -0.83 0.23 119.26 124.20 2npu h ALA 2100Ca 0.11 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.96 2npu h ALA 2100Cb 0.19 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 2npu h ALA 2100CO -0.25 0.25 -0.12 2.35 0.00 0.00 0.00 179.25 181.48 2npu h TRP 2101N 0.96 0.48 -0.00 0.00 7.01 0.22 -1.30 115.95 123.31 2npu h TRP 2101Ca 0.39 -0.07 0.01 0.00 2.11 0.00 0.00 58.89 61.33 2npu h TRP 2101Cb 0.23 -0.13 -0.01 0.00 -2.10 0.00 0.00 29.16 27.16 2npu h TRP 2101CO -0.03 0.56 -0.03 0.22 -2.79 0.00 0.00 178.44 176.37 2npu h ASP 2102N 0.42 -0.07 -0.11 2.65 3.58 0.31 0.95 116.42 124.15 2npu h ASP 2102Ca 0.08 0.01 0.01 0.00 0.42 0.00 0.00 57.03 57.55 2npu h ASP 2102Cb 0.47 0.03 -0.01 0.00 1.72 0.00 0.00 39.33 41.54 2npu h ASP 2102CO 0.03 -0.04 0.05 -0.07 -2.88 0.00 0.00 179.24 176.33 2npu h LEU 2103N -0.04 0.07 -0.02 2.28 4.07 -0.81 -1.78 115.31 119.07 2npu h LEU 2103Ca 0.01 0.01 0.01 0.00 0.08 0.00 0.00 57.88 57.98 2npu h LEU 2103Cb 0.06 -0.01 -0.01 0.00 1.08 0.00 0.00 40.66 41.79 2npu h LEU 2103CO -0.03 0.06 -0.02 1.88 -1.08 0.00 0.00 178.44 179.25 2npu h TYR 2104N 0.11 -0.05 -0.65 1.13 0.05 -0.90 -1.33 116.97 115.32 2npu h TYR 2104Ca 0.04 0.00 0.14 0.00 0.05 0.00 0.00 58.73 58.96 2npu h TYR 2104Cb 0.01 0.02 -0.11 0.00 1.01 0.00 0.00 36.73 37.66 2npu h TYR 2104CO -0.09 -0.03 -0.01 -0.92 -1.05 0.00 0.00 178.16 176.06 2npu h TYR 2105N -0.03 -0.06 -0.82 4.88 5.03 0.12 0.69 116.97 126.77 2npu h TYR 2105Ca 0.01 0.05 -0.02 0.00 2.58 0.00 0.00 58.73 61.35 2npu h TYR 2105Cb 0.05 0.13 -0.04 0.00 1.55 0.00 0.00 36.73 38.42 2npu h TYR 2105CO -0.10 -0.19 0.42 0.45 -1.32 0.00 0.00 178.16 177.42 2npu h HIS 2106N 0.11 1.16 0.59 -3.82 3.86 -1.00 1.30 115.15 117.36 2npu h HIS 2106Ca 0.34 -0.04 -0.03 0.00 -1.16 0.00 0.00 60.37 59.48 2npu h HIS 2106Cb 0.57 -0.37 0.01 0.00 1.06 0.00 0.00 27.41 28.68 2npu h HIS 2106CO -0.39 0.83 -0.28 0.28 0.86 0.00 0.00 177.93 179.23 2npu h VAL 2107N 1.16 0.37 0.00 2.45 2.07 0.63 0.30 116.25 123.23 2npu h VAL 2107Ca 0.29 -0.18 -0.05 0.00 0.82 0.00 0.00 66.70 67.58 2npu h VAL 2107Cb 0.08 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 30.29 2npu h VAL 2107CO -0.04 0.03 -0.22 -0.26 0.02 0.00 0.00 177.57 177.10 2npu h PHE 2108N -0.92 0.00 0.00 1.57 -1.00 0.37 -1.43 116.94 115.53 2npu h PHE 2108Ca -0.08 0.00 -0.09 0.00 2.81 0.00 0.00 57.97 60.61 2npu h PHE 2108Cb 0.65 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.20 2npu h PHE 2108CO -0.01 0.22 -0.41 -0.09 -1.61 0.00 0.00 178.31 176.41 2npu h ARG 2109N 0.00 0.00 0.01 1.51 2.43 0.20 -3.23 114.38 115.30 2npu h ARG 2109Ca -0.00 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2npu h ARG 2109Cb 0.44 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.99 2npu h ARG 2109CO 0.03 0.41 -0.01 -0.09 -1.51 0.00 0.00 179.97 178.80 2npu h ARG 2110N 0.00 -0.02 -1.48 0.20 1.12 0.60 -0.94 114.38 113.86 2npu h ARG 2110Ca -0.00 0.00 0.43 0.00 -1.11 0.00 0.00 59.98 59.30 2npu h ARG 2110Cb 1.09 0.00 -0.07 0.00 -0.01 0.00 0.00 29.97 30.99 2npu h ARG 2110CO 0.05 0.76 1.05 -0.84 -3.11 0.00 0.00 179.97 177.89 2npu h ILE 2111N -0.92 0.24 0.00 1.20 3.07 -1.38 1.00 117.51 120.71 2npu h ILE 2111Ca -0.00 -0.01 -0.08 0.00 1.55 0.00 0.00 64.86 66.32 2npu h ILE 2111Cb 0.79 0.21 -0.01 0.00 -0.27 0.00 0.00 36.82 37.53 2npu h ILE 2111CO 0.00 0.01 -0.58 -1.28 -1.05 0.00 0.00 178.15 175.25 2npu h SER 2112N 0.03 0.00 0.00 2.16 0.87 -1.57 -3.41 113.55 111.62 2npu h SER 2112Ca 0.73 -0.37 0.00 0.00 -1.23 0.00 0.00 61.79 60.91 2npu h SER 2112Cb 2.81 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 64.77 2npu h SER 2112CO -0.06 1.01 0.00 1.17 -0.53 0.00 0.00 176.83 178.42 2npu n LYS 2113N -4.58 0.00 0.00 2.24 3.00 0.27 -5.09 118.16 114.00 2npu n LYS 2113Ca -0.15 0.28 0.00 0.00 -0.00 0.00 0.00 58.31 58.44 2npu n LYS 2113Cb 0.40 -0.80 0.00 0.00 0.00 0.00 0.00 35.03 34.63 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.40 178.34