#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 0.09 0.00 3.17 2.13 -1.26 -4.95 120.64 119.82 2npu n GLU 2015Ca 0.00 0.49 0.00 0.00 0.66 0.00 0.00 57.16 58.31 2npu n GLU 2015Cb 0.00 -1.73 0.00 0.00 0.27 0.00 0.00 31.44 29.98 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 -1.90 0.00 -3.87 4.31 0.00 -1.26 -4.89 117.00 109.38 2npu n LEU 2016Ca 0.01 0.00 -0.35 0.00 0.00 0.00 0.00 56.01 55.66 2npu n LEU 2016Cb 0.09 0.00 0.02 0.00 0.00 0.00 0.00 43.42 43.53 2npu n LEU 2016CO 0.10 0.00 -0.85 0.00 0.00 0.00 0.00 177.39 176.64 2npu n ILE 2017N 0.00 0.00 -2.80 1.96 0.00 -1.26 -4.98 119.36 112.27 2npu n ILE 2017Ca 0.00 -0.47 0.00 0.00 0.00 0.00 0.00 62.75 62.28 2npu n ILE 2017Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39.64 39.64 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 1.76 2.91 -3.83 9.51 0.63 -1.26 -5.15 116.66 121.23 2npu n ARG 2018Ca 0.04 0.00 -0.17 0.00 -0.92 0.00 0.00 57.85 56.80 2npu n ARG 2018Cb 0.47 0.00 -0.16 0.00 0.45 0.00 0.00 32.46 33.22 2npu n ARG 2018CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 2npu s VAL 2019N 1.05 0.07 0.10 5.15 1.01 -1.26 -5.02 120.40 121.49 2npu s VAL 2019Ca 0.00 0.18 0.15 0.00 0.00 0.00 0.00 61.98 62.31 2npu s VAL 2019Cb 0.00 -0.21 0.05 0.00 0.00 0.00 0.00 36.38 36.23 2npu s VAL 2019CO 0.00 0.14 1.59 1.55 0.00 0.00 0.00 175.10 178.38 2npu h PRO 2020N 7.50 0.00 -4.48 2.72 0.13 -2.02 -3.40 132.00 132.45 2npu h PRO 2020Ca -0.38 0.00 -0.70 0.00 -0.87 0.00 0.00 66.00 64.05 2npu h PRO 2020Cb 1.13 0.00 -0.32 0.00 0.13 0.00 0.00 31.00 31.94 2npu h PRO 2020CO 0.42 0.51 -0.52 0.96 -0.23 0.00 0.00 178.00 179.14 2npu s ILE 2021N -3.34 3.61 0.00 -3.56 -5.25 -1.26 -4.60 121.20 106.80 2npu s ILE 2021Ca 0.01 -1.79 0.00 0.00 -0.99 0.00 0.00 60.65 57.88 2npu s ILE 2021Cb 0.10 -3.35 0.00 0.00 2.95 0.00 0.00 42.46 42.16 2npu s ILE 2021CO 0.73 -0.60 0.00 0.00 -1.79 0.00 0.00 174.94 173.28 2npu n LEU 2022N 4.72 0.00 0.05 0.37 -0.00 -1.26 -4.99 117.00 115.89 2npu n LEU 2022Ca -0.06 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 55.82 2npu n LEU 2022Cb 0.42 0.00 -0.09 0.00 -0.00 0.00 0.00 43.42 43.75 2npu n LEU 2022CO 0.35 0.00 0.66 -0.50 -0.00 0.00 0.00 177.39 177.90 2npu h TRP 2023N 0.00 -0.12 -0.75 1.47 4.06 -1.94 -2.22 115.95 116.44 2npu h TRP 2023Ca 0.00 -0.00 0.22 0.00 2.06 0.00 0.00 58.89 61.16 2npu h TRP 2023Cb 0.00 0.04 -0.03 0.00 -1.00 0.00 0.00 29.16 28.17 2npu h TRP 2023CO 0.00 0.20 0.84 0.45 -3.56 0.00 0.00 178.44 176.38 2npu h HIS 2024N -0.46 0.00 -0.10 0.49 3.86 -1.95 2.28 115.15 119.26 2npu h HIS 2024Ca -0.01 0.00 -0.11 0.00 -1.16 0.00 0.00 60.37 59.08 2npu h HIS 2024Cb 0.38 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.84 2npu h HIS 2024CO 0.03 0.00 -0.44 1.49 0.86 0.00 0.00 177.93 179.87 2npu h GLU 2025N 0.00 0.24 0.00 2.45 4.22 -1.65 -1.42 114.58 118.42 2npu h GLU 2025Ca 0.36 -0.12 -0.18 0.00 0.08 0.00 0.00 59.36 59.49 2npu h GLU 2025Cb 2.04 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.27 2npu h GLU 2025CO -0.00 0.64 -0.84 0.00 -2.18 0.00 0.00 179.01 176.63 2npu h MET 2026N 0.20 0.11 0.03 1.92 -0.00 0.38 -0.63 114.93 116.94 2npu h MET 2026Ca 0.01 -0.12 -0.00 0.00 -0.00 0.00 0.00 59.70 59.60 2npu h MET 2026Cb 0.86 0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.49 2npu h MET 2026CO 0.07 0.88 -0.01 -1.49 -0.00 0.00 0.00 176.91 176.36 2npu h TRP 2027N 0.06 -0.03 0.90 -0.10 4.06 -1.20 1.55 115.95 121.19 2npu h TRP 2027Ca -0.03 -0.00 -0.04 0.00 2.06 0.00 0.00 58.89 60.88 2npu h TRP 2027Cb 1.46 0.01 0.01 0.00 -1.00 0.00 0.00 29.16 29.64 2npu h TRP 2027CO 0.02 0.45 -0.43 1.25 -3.56 0.00 0.00 178.44 176.17 2npu h HIS 2028N -0.53 -1.11 -0.30 0.49 -0.00 -1.31 0.19 115.15 112.56 2npu h HIS 2028Ca -0.00 -0.03 -0.04 0.00 -0.00 0.00 0.00 60.37 60.30 2npu h HIS 2028Cb 0.50 0.37 -0.02 0.00 -0.00 0.00 0.00 27.41 28.26 2npu h HIS 2028CO 0.09 -0.69 0.02 1.05 -0.00 0.00 0.00 177.93 178.41 2npu h GLU 2029N -1.25 0.46 0.55 5.26 -0.00 -1.19 0.28 114.58 118.69 2npu h GLU 2029Ca -0.12 -0.08 -0.03 0.00 -0.00 0.00 0.00 59.36 59.13 2npu h GLU 2029Cb 0.93 -0.07 0.01 0.00 -0.00 0.00 0.00 28.75 29.61 2npu h GLU 2029CO 0.20 0.47 -0.26 0.78 -0.00 0.00 0.00 179.01 180.20 2npu h GLY 2030N 0.75 -0.77 1.77 1.06 0.00 0.25 -1.32 103.07 104.80 2npu h GLY 2030Ca 0.10 0.29 -0.02 0.00 0.00 0.00 0.00 47.33 47.70 2npu h GLY 2030CO 0.00 -0.28 0.06 -2.00 0.00 0.00 0.00 176.54 174.33 2npu h LEU 2031N -0.78 0.27 -0.37 3.11 5.85 -0.59 0.21 115.31 123.01 2npu h LEU 2031Ca -0.08 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.68 2npu h LEU 2031Cb 0.57 -0.07 -0.05 0.00 0.37 0.00 0.00 40.66 41.48 2npu h LEU 2031CO 0.12 0.28 0.05 -0.33 -0.34 0.00 0.00 178.44 178.23 2npu h GLU 2032N 0.31 0.17 -0.01 1.25 5.08 -0.28 1.67 114.58 122.76 2npu h GLU 2032Ca 0.08 -0.01 -0.02 0.00 -1.00 0.00 0.00 59.36 58.41 2npu h GLU 2032Cb 0.11 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.32 2npu h GLU 2032CO -0.00 0.11 -0.07 1.49 -1.00 0.00 0.00 179.01 179.53 2npu h GLU 2033N 0.17 0.07 -0.82 2.33 4.81 -0.59 0.31 114.58 120.85 2npu h GLU 2033Ca 0.18 -0.06 0.08 0.00 -0.13 0.00 0.00 59.36 59.43 2npu h GLU 2033Cb 0.22 0.01 -0.06 0.00 0.63 0.00 0.00 28.75 29.56 2npu h GLU 2033CO -0.25 0.75 0.54 0.00 -0.73 0.00 0.00 179.01 179.32 2npu h ALA 2034N 0.31 1.67 0.06 2.92 0.00 -0.75 0.33 119.26 123.81 2npu h ALA 2034Ca -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 2npu h ALA 2034Cb 0.77 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.36 2npu h ALA 2034CO 0.01 0.17 -0.03 1.03 0.00 0.00 0.00 179.25 180.44 2npu h SER 2035N 0.83 -0.07 -0.78 0.00 0.87 0.25 -0.18 113.55 114.47 2npu h SER 2035Ca 0.37 -0.56 0.16 0.00 -1.23 0.00 0.00 61.79 60.53 2npu h SER 2035Cb 0.35 0.02 -0.10 0.00 -0.44 0.00 0.00 62.40 62.23 2npu h SER 2035CO -0.14 0.63 0.29 -0.09 -0.53 0.00 0.00 176.83 176.99 2npu h ARG 2036N -0.88 0.39 -0.07 2.24 2.43 0.06 0.80 114.38 119.35 2npu h ARG 2036Ca -0.01 -0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.11 2npu h ARG 2036Cb 0.62 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 30.09 2npu h ARG 2036CO 0.01 0.26 -0.09 1.37 -1.51 0.00 0.00 179.97 180.01 2npu h LEU 2037N 0.40 0.19 -0.57 3.80 8.10 -0.44 0.85 115.31 127.65 2npu h LEU 2037Ca 0.45 -0.52 0.09 0.00 0.11 0.00 0.00 57.88 58.01 2npu h LEU 2037Cb 0.74 -0.05 -0.07 0.00 -0.44 0.00 0.00 40.66 40.83 2npu h LEU 2037CO -0.46 0.67 0.19 0.22 -4.11 0.00 0.00 178.44 174.96 2npu h TYR 2038N -0.28 0.33 0.02 0.17 3.20 0.50 2.52 116.97 123.42 2npu h TYR 2038Ca 0.01 0.03 -0.08 0.00 3.14 0.00 0.00 58.73 61.83 2npu h TYR 2038Cb 0.63 -0.06 0.01 0.00 1.54 0.00 0.00 36.73 38.84 2npu h TYR 2038CO 0.10 0.07 -0.32 0.74 -1.64 0.00 0.00 178.16 177.12 2npu h PHE 2039N 0.36 0.28 0.00 -3.82 0.04 0.56 -2.94 116.94 111.42 2npu h PHE 2039Ca 0.28 -0.17 0.00 0.00 2.80 0.00 0.00 57.97 60.89 2npu h PHE 2039Cb 0.35 -0.03 0.00 0.00 2.20 0.00 0.00 35.95 38.48 2npu h PHE 2039CO -0.18 1.01 0.00 0.41 -0.60 0.00 0.00 178.31 178.95 2npu n GLY 2040N 1.22 0.03 0.45 -1.45 0.00 0.30 -4.10 105.19 101.64 2npu n GLY 2040Ca -0.10 0.00 0.24 0.00 0.00 0.00 0.00 46.02 46.16 2npu n GLY 2040CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2npu h GLU 2041N 0.00 0.00 -0.83 1.61 4.57 0.35 -3.44 114.58 116.85 2npu h GLU 2041Ca 0.00 0.00 -0.36 0.00 -1.18 0.00 0.00 59.36 57.82 2npu h GLU 2041Cb 0.00 0.00 -0.14 0.00 -0.16 0.00 0.00 28.75 28.45 2npu h GLU 2041CO 0.00 0.00 -0.32 0.54 -1.18 0.00 0.00 179.01 178.05 2npu n ARG 2042N -3.53 -1.48 -4.01 1.92 5.12 0.56 -4.93 116.66 110.32 2npu n ARG 2042Ca 0.15 1.11 -0.34 0.00 -1.93 0.00 0.00 57.85 56.84 2npu n ARG 2042Cb 1.02 -5.48 -0.15 0.00 -1.16 0.00 0.00 32.46 26.70 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 -1.93 0.00 0.00 177.63 174.90 2npu s ASN 2043N -2.68 3.87 0.33 0.55 0.01 -1.21 -4.97 114.94 110.85 2npu s ASN 2043Ca 0.00 -0.66 0.16 0.00 -0.71 0.00 0.00 52.86 51.65 2npu s ASN 2043Cb 0.00 -1.61 0.49 0.00 0.41 0.00 0.00 41.25 40.54 2npu s ASN 2043CO 0.00 -0.05 1.65 0.58 -1.51 0.00 0.00 177.10 177.77 2npu h VAL 2044N 5.96 1.00 -0.97 1.60 2.07 -1.89 -3.00 116.25 121.01 2npu h VAL 2044Ca -0.40 -1.81 0.22 0.00 0.82 0.00 0.00 66.70 65.53 2npu h VAL 2044Cb 1.13 2.09 -0.08 0.00 -1.52 0.00 0.00 31.29 32.91 2npu h VAL 2044CO 0.60 0.45 0.63 0.07 0.02 0.00 0.00 177.57 179.34 2npu h LYS 2045N 0.00 0.45 0.30 1.57 5.09 -1.98 -0.15 116.57 121.84 2npu h LYS 2045Ca -0.00 -0.03 -0.01 0.00 0.09 0.00 0.00 60.65 60.69 2npu h LYS 2045Cb 1.05 -0.10 0.00 0.00 0.10 0.00 0.00 32.23 33.28 2npu h LYS 2045CO 0.06 0.30 -0.14 0.78 -2.09 0.00 0.00 179.45 178.36 2npu h GLY 2046N 0.47 -0.41 0.26 0.07 0.00 -1.90 0.96 103.07 102.51 2npu h GLY 2046Ca 0.53 0.15 0.13 0.00 0.00 0.00 0.00 47.33 48.15 2npu h GLY 2046CO -0.25 -0.15 0.38 1.98 0.00 0.00 0.00 176.54 178.51 2npu h MET 2047N -0.50 0.56 -0.38 4.80 1.85 -1.20 0.49 114.93 120.55 2npu h MET 2047Ca -0.04 -0.03 -0.12 0.00 -0.61 0.00 0.00 59.70 58.90 2npu h MET 2047Cb 0.38 -0.13 -0.01 0.00 0.43 0.00 0.00 31.60 32.27 2npu h MET 2047CO 0.07 0.37 -0.25 0.74 -0.40 0.00 0.00 176.91 177.44 2npu h PHE 2048N 0.58 0.89 0.00 1.39 0.04 -1.11 -1.56 116.94 117.17 2npu h PHE 2048Ca 0.43 -0.21 0.00 0.00 2.80 0.00 0.00 57.97 60.98 2npu h PHE 2048Cb 0.58 -0.21 0.00 0.00 2.20 0.00 0.00 35.95 38.52 2npu h PHE 2048CO -0.11 0.94 0.00 0.39 -0.60 0.00 0.00 178.31 178.93 2npu n GLU 2049N -4.10 0.19 0.01 1.51 1.02 0.31 -0.31 120.64 119.26 2npu n GLU 2049Ca -0.00 0.26 -0.21 0.00 -0.02 0.00 0.00 57.16 57.19 2npu n GLU 2049Cb 0.45 -1.76 -0.14 0.00 -0.02 0.00 0.00 31.44 29.97 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 2npu h VAL 2050N 0.00 1.15 0.01 2.62 2.07 0.49 -3.34 116.25 119.25 2npu h VAL 2050Ca 0.00 -2.41 -0.12 0.00 0.82 0.00 0.00 66.70 64.98 2npu h VAL 2050Cb 0.55 2.81 0.01 0.00 -1.52 0.00 0.00 31.29 33.13 2npu h VAL 2050CO 0.00 0.68 -0.49 -0.07 0.02 0.00 0.00 177.57 177.70 2npu h LEU 2051N -0.39 0.42 -0.79 2.57 4.07 -1.24 -2.04 115.31 117.91 2npu h LEU 2051Ca -0.26 -0.78 0.11 0.00 0.08 0.00 0.00 57.88 57.02 2npu h LEU 2051Cb 1.68 -0.13 -0.12 0.00 1.08 0.00 0.00 40.66 43.17 2npu h LEU 2051CO 0.06 1.15 -0.36 -0.62 -1.08 0.00 0.00 178.44 177.59 2npu n GLU 2052N -4.31 -0.24 -0.03 1.13 1.02 0.58 0.29 120.64 119.08 2npu n GLU 2052Ca -0.10 1.21 -0.13 0.00 -0.02 0.00 0.00 57.16 58.12 2npu n GLU 2052Cb 0.63 -1.79 -0.11 0.00 -0.02 0.00 0.00 31.44 30.15 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 -0.02 -0.27 3.49 0.13 -1.68 -1.46 132.00 132.19 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 0.43 0.00 -0.08 0.00 0.13 0.00 0.00 31.00 31.48 2npu h PRO 2053CO -0.77 0.69 -0.35 -0.07 -0.23 0.00 0.00 178.00 177.27 2npu h LEU 2054N -0.77 -1.13 0.24 1.56 3.38 -0.25 1.51 115.31 119.85 2npu h LEU 2054Ca -0.00 0.18 -0.00 0.00 0.09 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.72 0.50 -0.01 0.00 0.09 0.00 0.00 40.66 41.96 2npu h LEU 2054CO 0.00 -0.35 -0.18 0.45 0.09 0.00 0.00 178.44 178.45 2npu h HIS 2055N -0.34 -0.47 -0.42 1.13 3.86 0.43 -1.83 115.15 117.50 2npu h HIS 2055Ca 0.13 -0.00 0.09 0.00 -1.16 0.00 0.00 60.37 59.42 2npu h HIS 2055Cb 0.56 0.18 -0.08 0.00 1.06 0.00 0.00 27.41 29.12 2npu h HIS 2055CO -0.50 -0.28 -0.12 0.00 0.86 0.00 0.00 177.93 177.90 2npu h ALA 2056N 0.30 0.26 -1.00 2.45 0.00 -0.31 0.15 119.26 121.11 2npu h ALA 2056Ca -0.01 0.16 0.22 0.00 0.00 0.00 0.00 54.91 55.28 2npu h ALA 2056Cb 0.38 0.34 -0.11 0.00 0.00 0.00 0.00 17.79 18.40 2npu h ALA 2056CO -0.01 -0.46 0.61 0.00 0.00 0.00 0.00 179.25 179.39 2npu h MET 2057N -0.01 0.64 -0.07 0.00 3.00 0.25 0.58 114.93 119.32 2npu h MET 2057Ca 0.20 -0.04 -0.11 0.00 0.00 0.00 0.00 59.70 59.76 2npu h MET 2057Cb 0.33 -0.14 -0.01 0.00 0.00 0.00 0.00 31.60 31.77 2npu h MET 2057CO -0.45 0.42 -0.43 0.52 0.00 0.00 0.00 176.91 176.98 2npu h MET 2058N 0.66 0.17 0.11 -0.10 2.86 0.09 1.57 114.93 120.28 2npu h MET 2058Ca 0.60 -0.08 -0.01 0.00 -2.06 0.00 0.00 59.70 58.16 2npu h MET 2058Cb 1.07 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.73 2npu h MET 2058CO -0.40 0.57 -0.05 0.93 1.06 0.00 0.00 176.91 179.02 2npu h GLU 2059N 0.14 -0.14 0.00 1.72 4.39 0.12 -3.26 114.58 117.53 2npu h GLU 2059Ca 0.01 0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.72 2npu h GLU 2059Cb 0.83 0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.51 2npu h GLU 2059CO 0.06 -0.10 0.00 0.07 -1.16 0.00 0.00 179.01 177.89 2npu h ARG 2060N -0.65 0.00 -2.88 2.33 0.11 -0.47 -3.32 114.38 109.50 2npu h ARG 2060Ca -0.02 0.00 -0.63 0.00 0.10 0.00 0.00 59.98 59.43 2npu h ARG 2060Cb 0.11 0.00 -0.41 0.00 1.11 0.00 0.00 29.97 30.79 2npu h ARG 2060CO 0.03 0.00 -0.48 0.41 0.10 0.00 0.00 179.97 180.02 2npu n GLY 2061N 0.19 4.28 0.00 0.08 0.00 0.54 -5.03 105.19 105.23 2npu n GLY 2061Ca 0.02 -2.65 0.00 0.00 0.00 0.00 0.00 46.02 43.39 2npu n GLY 2061CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2npu n PRO 2062N 1.69 0.72 0.00 1.61 -0.04 -1.23 -4.12 135.00 133.63 2npu n PRO 2062Ca 0.23 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.69 2npu n PRO 2062Cb 0.37 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.83 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 -0.23 0.00 -3.85 0.54 -0.06 -1.26 -5.05 117.38 107.47 2npu n GLN 2063Ca 0.00 0.00 -0.09 0.00 -2.00 0.00 0.00 57.00 54.91 2npu n GLN 2063Cb 0.00 0.00 0.01 0.00 -4.06 0.00 0.00 30.24 26.19 2npu n GLN 2063CO 0.00 0.00 0.00 0.95 -0.20 0.00 0.00 177.06 177.81 2npu s THR 2064N -0.32 0.00 0.43 1.69 -4.23 -1.26 -5.00 115.64 106.94 2npu s THR 2064Ca 0.00 -1.07 0.21 0.00 -1.18 0.00 0.00 61.69 59.65 2npu s THR 2064Cb 0.00 -2.73 0.24 0.00 1.34 0.00 0.00 72.50 71.35 2npu s THR 2064CO 0.00 0.00 2.03 0.25 -0.54 0.00 0.00 174.62 176.36 2npu h LEU 2065N 2.02 0.00 -0.57 4.79 7.12 -2.02 -0.02 115.31 126.63 2npu h LEU 2065Ca -0.30 0.00 -0.12 0.00 0.13 0.00 0.00 57.88 57.59 2npu h LEU 2065Cb 1.25 0.00 -0.02 0.00 -0.53 0.00 0.00 40.66 41.36 2npu h LEU 2065CO 0.38 0.16 -0.13 0.11 -0.13 0.00 0.00 178.44 178.83 2npu h LYS 2066N 0.00 1.01 0.00 1.25 1.57 -2.02 -2.68 116.57 115.70 2npu h LYS 2066Ca -0.00 -0.38 -0.11 0.00 -1.87 0.00 0.00 60.65 58.29 2npu h LYS 2066Cb 0.34 -0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.57 2npu h LYS 2066CO 0.02 1.07 -0.52 0.93 -0.57 0.00 0.00 179.45 180.38 2npu h GLU 2067N 0.90 0.00 -0.44 3.15 4.39 -1.70 -3.13 114.58 117.74 2npu h GLU 2067Ca 0.13 0.00 0.13 0.00 0.34 0.00 0.00 59.36 59.96 2npu h GLU 2067Cb 0.70 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.33 2npu h GLU 2067CO 0.05 0.52 0.36 1.15 -1.16 0.00 0.00 179.01 179.93 2npu h THR 2068N 0.00 0.63 -0.08 1.13 2.02 -0.68 0.24 112.91 116.18 2npu h THR 2068Ca -0.01 0.00 -0.22 0.00 0.77 0.00 0.00 66.41 66.96 2npu h THR 2068Cb 1.26 0.74 0.01 0.00 -1.74 0.00 0.00 68.15 68.42 2npu h THR 2068CO 0.07 0.00 -0.83 0.28 0.37 0.00 0.00 175.52 175.41 2npu h SER 2069N 0.00 0.72 0.14 4.18 0.02 -1.56 -1.87 113.55 115.18 2npu h SER 2069Ca 0.21 -0.50 -0.01 0.00 -0.84 0.00 0.00 61.79 60.65 2npu h SER 2069Cb 0.93 -0.21 0.00 0.00 0.14 0.00 0.00 62.40 63.25 2npu h SER 2069CO -0.00 1.28 -0.07 0.15 -1.14 0.00 0.00 176.83 177.05 2npu h PHE 2070N 0.38 -0.17 0.00 3.45 3.57 -0.68 1.61 116.94 125.09 2npu h PHE 2070Ca -0.06 -0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.40 2npu h PHE 2070Cb 1.44 0.06 -0.01 0.00 2.79 0.00 0.00 35.95 40.23 2npu h PHE 2070CO 0.07 0.04 -0.19 -0.97 -2.23 0.00 0.00 178.31 175.03 2npu h ASN 2071N -0.36 0.00 0.06 0.41 -0.73 -1.37 -2.65 115.58 110.94 2npu h ASN 2071Ca -0.02 0.00 -0.13 0.00 1.87 0.00 0.00 56.30 58.03 2npu h ASN 2071Cb 0.28 0.00 0.01 0.00 0.27 0.00 0.00 38.32 38.89 2npu h ASN 2071CO 0.03 0.19 -0.53 1.56 -0.37 0.00 0.00 177.43 178.31 2npu h GLN 2072N 0.00 0.25 -0.88 6.67 4.20 -0.92 1.38 115.11 125.82 2npu h GLN 2072Ca -0.00 -0.35 0.23 0.00 0.06 0.00 0.00 58.65 58.58 2npu h GLN 2072Cb 0.33 0.12 -0.15 0.00 0.30 0.00 0.00 27.48 28.08 2npu h GLN 2072CO 0.02 1.11 0.09 0.00 -0.67 0.00 0.00 178.83 179.39 2npu h ALA 2073N 0.16 1.08 0.00 3.87 0.00 0.27 0.14 119.26 124.77 2npu h ALA 2073Ca -0.08 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.10 2npu h ALA 2073Cb 1.35 0.45 0.00 0.00 0.00 0.00 0.00 17.79 19.58 2npu h ALA 2073CO 0.10 -0.49 -1.73 0.66 0.00 0.00 0.00 179.25 177.79 2npu n TYR 2074N -5.36 0.04 -0.55 0.00 4.01 -1.08 -4.37 117.16 109.85 2npu n TYR 2074Ca 0.20 0.01 0.45 0.00 -0.16 0.00 0.00 57.90 58.39 2npu n TYR 2074Cb 0.64 -0.41 0.69 0.00 -0.31 0.00 0.00 39.34 39.95 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 1.31 -0.89 0.10 2.72 0.00 0.47 0.22 105.19 109.12 2npu n GLY 2075Ca -0.02 0.58 -0.17 0.00 0.00 0.00 0.00 46.02 46.41 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 0.19 0.67 1.61 9.65 -1.75 -2.37 114.38 122.37 2npu h ARG 2076Ca 0.79 -0.29 -0.03 0.00 -1.10 0.00 0.00 59.98 59.34 2npu h ARG 2076Cb 3.42 0.10 0.01 0.00 -1.39 0.00 0.00 29.97 32.11 2npu h ARG 2076CO -0.01 1.10 -0.32 -0.44 2.80 0.00 0.00 179.97 183.10 2npu h ASP 2077N -0.58 -0.76 -0.66 -3.80 5.19 0.24 -1.81 116.42 114.24 2npu h ASP 2077Ca -0.07 0.01 0.13 0.00 -0.62 0.00 0.00 57.03 56.47 2npu h ASP 2077Cb 1.31 0.20 -0.09 0.00 0.18 0.00 0.00 39.33 40.92 2npu h ASP 2077CO 0.08 -0.50 0.18 -0.07 -3.12 0.00 0.00 179.24 175.81 2npu h LEU 2078N -0.97 0.08 -0.51 1.55 4.07 -0.86 0.71 115.31 119.38 2npu h LEU 2078Ca -0.09 0.12 0.10 0.00 0.08 0.00 0.00 57.88 58.09 2npu h LEU 2078Cb 0.71 0.14 -0.09 0.00 1.08 0.00 0.00 40.66 42.50 2npu h LEU 2078CO 0.15 0.03 -0.07 -0.03 -1.08 0.00 0.00 178.44 177.44 2npu h MET 2079N 0.31 0.04 -0.05 1.13 4.05 -1.16 1.17 114.93 120.42 2npu h MET 2079Ca 0.35 -0.00 -0.03 0.00 -0.28 0.00 0.00 59.70 59.74 2npu h MET 2079Cb 0.54 -0.01 -0.00 0.00 -0.80 0.00 0.00 31.60 31.33 2npu h MET 2079CO -0.42 0.03 -0.09 1.49 0.23 0.00 0.00 176.91 178.15 2npu h GLU 2080N 0.04 0.15 -0.71 0.39 4.81 -0.21 -2.09 114.58 116.97 2npu h GLU 2080Ca 0.25 -0.09 0.11 0.00 -0.13 0.00 0.00 59.36 59.50 2npu h GLU 2080Cb 0.39 0.01 -0.08 0.00 0.63 0.00 0.00 28.75 29.70 2npu h GLU 2080CO -0.48 0.66 0.32 0.00 -0.73 0.00 0.00 179.01 178.78 2npu h ALA 2081N 0.49 0.98 -0.72 2.92 0.00 0.10 0.11 119.26 123.14 2npu h ALA 2081Ca 0.00 0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 2npu h ALA 2081Cb 0.65 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.42 2npu h ALA 2081CO 0.02 -0.12 0.31 0.37 0.00 0.00 0.00 179.25 179.83 2npu h GLN 2082N 0.52 1.04 -0.70 0.00 4.15 0.14 -0.21 115.11 120.05 2npu h GLN 2082Ca 0.37 -0.16 -0.00 0.00 0.77 0.00 0.00 58.65 59.62 2npu h GLN 2082Cb 0.46 -0.18 -0.03 0.00 0.21 0.00 0.00 27.48 27.93 2npu h GLN 2082CO -0.32 0.83 0.42 1.49 -1.93 0.00 0.00 178.83 179.33 2npu h GLU 2083N 1.03 0.95 0.00 1.69 4.81 -0.12 0.20 114.58 123.14 2npu h GLU 2083Ca 0.24 -0.08 -0.10 0.00 -0.13 0.00 0.00 59.36 59.30 2npu h GLU 2083Cb 0.16 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.32 2npu h GLU 2083CO -0.03 0.66 -0.46 -1.49 -0.73 0.00 0.00 179.01 176.97 2npu h TRP 2084N 0.97 0.00 0.48 0.92 4.06 -0.45 0.12 115.95 122.05 2npu h TRP 2084Ca 0.25 0.00 -0.02 0.00 2.06 0.00 0.00 58.89 61.18 2npu h TRP 2084Cb -0.04 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.12 2npu h TRP 2084CO 0.00 0.46 -0.23 0.00 -3.56 0.00 0.00 178.44 175.11 2npu h ARG 2086N -1.12 0.00 -0.12 0.00 0.11 -0.75 0.22 114.38 112.72 2npu h ARG 2086Ca -0.07 0.00 -0.14 0.00 0.10 0.00 0.00 59.98 59.88 2npu h ARG 2086Cb 0.54 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.61 2npu h ARG 2086CO 0.11 0.22 -0.51 -0.22 0.10 0.00 0.00 179.97 179.66 2npu h LYS 2087N 0.00 0.33 0.04 0.08 3.11 -0.72 -1.41 116.57 118.00 2npu h LYS 2087Ca -0.00 -0.19 -0.14 0.00 -2.81 0.00 0.00 60.65 57.50 2npu h LYS 2087Cb 0.42 0.02 0.01 0.00 -1.00 0.00 0.00 32.23 31.68 2npu h LYS 2087CO 0.03 0.77 -0.57 -0.92 -2.81 0.00 0.00 179.45 175.95 2npu h TYR 2088N 0.26 0.50 -0.95 1.91 3.20 0.08 -2.68 116.97 119.30 2npu h TYR 2088Ca 0.01 -0.30 0.00 0.00 3.14 0.00 0.00 58.73 61.58 2npu h TYR 2088Cb 0.99 -0.05 -0.05 0.00 1.54 0.00 0.00 36.73 39.17 2npu h TYR 2088CO 0.02 1.15 0.61 0.52 -1.64 0.00 0.00 178.16 178.82 2npu h MET 2089N -0.29 1.26 0.66 1.82 2.86 -0.98 -1.92 114.93 118.33 2npu h MET 2089Ca -0.08 -0.09 -0.03 0.00 -2.06 0.00 0.00 59.70 57.44 2npu h MET 2089Cb 1.33 -0.28 0.01 0.00 0.06 0.00 0.00 31.60 32.72 2npu h MET 2089CO 0.11 0.85 -0.31 -0.22 1.06 0.00 0.00 176.91 178.40 2npu h LYS 2090N 1.29 -0.85 0.00 1.72 3.11 -1.33 -3.45 116.57 117.06 2npu h LYS 2090Ca 0.34 0.06 0.00 0.00 -2.81 0.00 0.00 60.65 58.24 2npu h LYS 2090Cb -0.12 0.19 0.00 0.00 -1.00 0.00 0.00 32.23 31.31 2npu h LYS 2090CO -0.07 -0.53 0.00 0.43 -2.81 0.00 0.00 179.45 176.47 2npu n SER 2091N -5.42 0.00 0.00 4.20 7.64 -1.03 -5.11 113.62 113.91 2npu n SER 2091Ca -0.13 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.75 2npu n SER 2091Cb 0.37 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.57 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 5.16 2.69 0.23 0.00 -0.74 -4.84 105.19 107.69 2npu n GLY 2092Ca 0.00 -1.63 -0.15 0.00 0.00 0.00 0.00 46.02 44.24 2npu n GLY 2092CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2npu n ASN 2093N 0.00 -0.72 -0.11 1.61 3.02 -1.26 -4.99 115.26 112.82 2npu n ASN 2093Ca 0.00 -2.76 -0.14 0.00 -0.03 0.00 0.00 54.58 51.65 2npu n ASN 2093Cb 0.00 1.56 -0.03 0.00 -0.61 0.00 0.00 39.78 40.70 2npu n ASN 2093CO 0.00 0.00 0.00 1.62 -2.62 0.00 0.00 177.26 176.26 2npu h VAL 2094N 1.88 1.28 -0.59 2.41 3.04 -1.98 -1.91 116.25 120.38 2npu h VAL 2094Ca -0.20 -1.56 0.12 0.00 -1.01 0.00 0.00 66.70 64.05 2npu h VAL 2094Cb 0.99 1.48 -0.10 0.00 -2.01 0.00 0.00 31.29 31.66 2npu h VAL 2094CO 0.29 0.51 -0.01 0.07 -1.01 0.00 0.00 177.57 177.42 2npu h LYS 2095N 0.65 0.10 -0.45 4.17 5.09 -1.98 1.44 116.57 125.59 2npu h LYS 2095Ca 0.05 -0.01 -0.07 0.00 0.09 0.00 0.00 60.65 60.71 2npu h LYS 2095Cb 0.98 -0.02 -0.02 0.00 0.10 0.00 0.00 32.23 33.27 2npu h LYS 2095CO 0.09 0.07 0.01 0.38 -2.09 0.00 0.00 179.45 177.91 2npu h ASP 2096N 0.11 0.77 -0.34 7.07 2.03 -1.93 -1.19 116.42 122.93 2npu h ASP 2096Ca 0.31 -0.30 0.02 0.00 -0.73 0.00 0.00 57.03 56.32 2npu h ASP 2096Cb 0.49 -0.21 -0.02 0.00 -0.83 0.00 0.00 39.33 38.76 2npu h ASP 2096CO -0.52 0.88 0.20 0.25 -1.03 0.00 0.00 179.24 179.03 2npu h LEU 2097N 0.63 0.32 -0.80 0.15 5.85 0.02 -1.31 115.31 120.17 2npu h LEU 2097Ca 0.13 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.88 2npu h LEU 2097Cb 0.48 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.40 2npu h LEU 2097CO 0.02 0.23 0.52 0.74 -0.34 0.00 0.00 178.44 179.61 2npu h THR 2098N 0.40 1.13 -0.10 1.05 2.02 0.20 -0.86 112.91 116.76 2npu h THR 2098Ca 0.14 -0.35 0.03 0.00 0.77 0.00 0.00 66.41 67.00 2npu h THR 2098Cb 0.01 0.03 -0.03 0.00 -1.74 0.00 0.00 68.15 66.42 2npu h THR 2098CO -0.07 0.18 -0.07 1.56 0.37 0.00 0.00 175.52 177.50 2npu h GLN 2099N 1.01 -0.07 -0.21 6.66 4.20 -0.50 0.18 115.11 126.39 2npu h GLN 2099Ca 0.32 0.00 0.04 0.00 0.06 0.00 0.00 58.65 59.07 2npu h GLN 2099Cb 0.00 0.02 -0.03 0.00 0.30 0.00 0.00 27.48 27.76 2npu h GLN 2099CO -0.11 -0.04 0.00 0.00 -0.67 0.00 0.00 178.83 178.01 2npu h ALA 2100N 1.02 0.19 -0.41 3.87 0.00 -0.78 0.18 119.26 123.32 2npu h ALA 2100Ca 0.06 0.06 0.09 0.00 0.00 0.00 0.00 54.91 55.13 2npu h ALA 2100Cb 0.16 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 2npu h ALA 2100CO -0.14 -0.43 0.29 -1.49 0.00 0.00 0.00 179.25 177.48 2npu h TRP 2101N 0.07 0.14 -0.06 0.00 4.06 -0.65 0.10 115.95 119.61 2npu h TRP 2101Ca 0.10 0.00 -0.01 0.00 2.06 0.00 0.00 58.89 61.04 2npu h TRP 2101Cb 0.13 -0.05 -0.00 0.00 -1.00 0.00 0.00 29.16 28.24 2npu h TRP 2101CO -0.18 0.07 0.00 0.22 -3.56 0.00 0.00 178.44 174.99 2npu h ASP 2102N 0.14 0.11 -0.14 -3.49 3.58 0.22 0.45 116.42 117.29 2npu h ASP 2102Ca 0.19 -0.31 0.05 0.00 0.42 0.00 0.00 57.03 57.38 2npu h ASP 2102Cb 0.59 -0.03 -0.05 0.00 1.72 0.00 0.00 39.33 41.56 2npu h ASP 2102CO -0.02 0.39 -0.20 -0.07 -2.88 0.00 0.00 179.24 176.45 2npu h LEU 2103N -0.18 -0.63 0.47 2.28 4.07 0.75 0.24 115.31 122.31 2npu h LEU 2103Ca 0.02 0.11 -0.01 0.00 0.08 0.00 0.00 57.88 58.07 2npu h LEU 2103Cb 0.33 0.29 -0.02 0.00 1.08 0.00 0.00 40.66 42.35 2npu h LEU 2103CO 0.00 -0.25 -0.38 1.88 -1.08 0.00 0.00 178.44 178.61 2npu h TYR 2104N -0.25 -1.03 -0.82 1.13 0.05 -1.20 -1.19 116.97 113.66 2npu h TYR 2104Ca 0.10 0.00 0.24 0.00 0.05 0.00 0.00 58.73 59.12 2npu h TYR 2104Cb 0.40 0.39 -0.03 0.00 1.01 0.00 0.00 36.73 38.50 2npu h TYR 2104CO -0.31 -0.55 0.70 -0.92 -1.05 0.00 0.00 178.16 176.02 2npu h TYR 2105N -0.85 0.00 0.27 4.88 3.20 -0.56 0.91 116.97 124.82 2npu h TYR 2105Ca -0.05 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.81 2npu h TYR 2105Cb 0.73 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.00 2npu h TYR 2105CO -0.17 0.00 -0.13 1.25 -1.64 0.00 0.00 178.16 177.47 2npu h HIS 2106N 0.00 -0.33 -0.46 -3.82 2.76 0.22 0.43 115.15 113.94 2npu h HIS 2106Ca 0.39 -0.01 -0.04 0.00 -2.20 0.00 0.00 60.37 58.51 2npu h HIS 2106Cb 1.78 0.11 -0.02 0.00 1.55 0.00 0.00 27.41 30.83 2npu h HIS 2106CO 0.00 0.02 0.14 -0.39 -1.30 0.00 0.00 177.93 176.40 2npu h VAL 2107N -0.90 1.23 0.00 5.26 -1.51 -0.15 0.72 116.25 120.90 2npu h VAL 2107Ca -0.04 -0.76 -0.07 0.00 -1.23 0.00 0.00 66.70 64.60 2npu h VAL 2107Cb 0.51 0.84 -0.01 0.00 -2.13 0.00 0.00 31.29 30.50 2npu h VAL 2107CO 0.06 0.27 -0.32 -0.26 -1.23 0.00 0.00 177.57 176.10 2npu h PHE 2108N 0.62 0.00 0.00 5.19 -1.00 0.68 -0.88 116.94 121.54 2npu h PHE 2108Ca 0.15 0.00 -0.15 0.00 2.81 0.00 0.00 57.97 60.78 2npu h PHE 2108Cb 0.28 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.82 2npu h PHE 2108CO 0.01 0.32 -0.73 -0.09 -1.61 0.00 0.00 178.31 176.22 2npu h ARG 2109N 0.00 0.00 0.04 1.51 2.43 0.44 -3.24 114.38 115.56 2npu h ARG 2109Ca -0.00 0.00 -0.00 0.00 -0.81 0.00 0.00 59.98 59.16 2npu h ARG 2109Cb 0.58 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.13 2npu h ARG 2109CO 0.04 0.73 -0.02 0.00 -1.51 0.00 0.00 179.97 179.21 2npu h ARG 2110N 0.00 -0.05 -1.24 0.20 2.47 -0.26 -1.92 114.38 113.59 2npu h ARG 2110Ca -0.01 0.00 0.37 0.00 -1.26 0.00 0.00 59.98 59.09 2npu h ARG 2110Cb 1.45 0.01 -0.10 0.00 -1.65 0.00 0.00 29.97 29.68 2npu h ARG 2110CO 0.09 0.61 0.81 -0.84 0.56 0.00 0.00 179.97 181.21 2npu h ILE 2111N -0.81 0.30 0.03 2.04 3.07 -1.27 0.53 117.51 121.39 2npu h ILE 2111Ca -0.01 -0.06 -0.09 0.00 1.55 0.00 0.00 64.86 66.26 2npu h ILE 2111Cb 0.68 0.10 0.01 0.00 -0.27 0.00 0.00 36.82 37.34 2npu h ILE 2111CO 0.01 0.03 -0.35 0.77 -1.05 0.00 0.00 178.15 177.56 2npu h SER 2112N 0.18 0.26 -1.11 2.16 4.64 -1.57 -3.45 113.55 114.66 2npu h SER 2112Ca 0.71 -0.85 -0.82 0.00 -0.47 0.00 0.00 61.79 60.36 2npu h SER 2112Cb 2.21 -0.08 0.03 0.00 -0.31 0.00 0.00 62.40 64.25 2npu h SER 2112CO -0.30 1.08 0.47 0.29 -0.87 0.00 0.00 176.83 177.50 2npu n LYS 2113N -4.42 0.21 0.00 4.77 4.01 0.18 -5.13 118.16 117.78 2npu n LYS 2113Ca -0.11 0.08 0.13 0.00 -0.51 0.00 0.00 58.31 57.90 2npu n LYS 2113Cb 0.58 -1.61 0.76 0.00 -0.51 0.00 0.00 35.03 34.25 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 -1.11 0.00 0.00 177.40 177.33