#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 0.69 -2.11 0.03 1.02 -1.26 -4.97 120.64 114.04 2npu n GLU 2015Ca 0.00 -0.05 -0.08 0.00 -0.02 0.00 0.00 57.16 57.01 2npu n GLU 2015Cb 0.00 -1.42 -0.01 0.00 -0.02 0.00 0.00 31.44 30.00 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 2npu n LEU 2016N -1.65 -1.32 0.00 -4.62 4.77 -1.26 -4.85 117.00 108.07 2npu n LEU 2016Ca 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.00 2npu n LEU 2016Cb 0.36 -1.42 0.00 0.00 -2.33 0.00 0.00 43.42 40.03 2npu n LEU 2016CO 0.39 -0.10 0.00 -0.38 -1.33 0.00 0.00 177.39 175.98 2npu n ILE 2017N -3.95 0.00 -3.01 -0.08 5.41 -1.26 -5.10 119.36 111.36 2npu n ILE 2017Ca -0.09 0.00 -0.03 0.00 1.00 0.00 0.00 62.75 63.63 2npu n ILE 2017Cb 0.56 0.00 -0.01 0.00 -0.71 0.00 0.00 39.64 39.48 2npu n ILE 2017CO 0.00 0.00 0.00 -0.60 0.00 0.00 0.00 176.55 175.95 2npu s ARG 2018N 0.00 0.94 -0.06 0.38 3.00 -1.26 -5.13 118.95 116.82 2npu s ARG 2018Ca 0.00 -0.72 -0.40 0.00 -1.00 0.00 0.00 55.73 53.61 2npu s ARG 2018Cb 0.00 -0.06 -0.20 0.00 0.00 0.00 0.00 34.95 34.70 2npu s ARG 2018CO 0.00 -1.26 1.10 1.55 0.00 0.00 0.00 175.30 176.69 2npu n VAL 2019N 3.67 0.00 0.11 7.11 3.14 -1.26 -4.82 118.33 126.28 2npu n VAL 2019Ca 0.15 0.00 -0.03 0.00 -2.96 0.00 0.00 64.34 61.50 2npu n VAL 2019Cb 0.56 -0.06 0.07 0.00 -1.06 0.00 0.00 33.84 33.35 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 3.15 0.00 -4.26 1.45 0.13 -2.04 -3.39 132.00 127.04 2npu h PRO 2020Ca -0.49 0.00 -0.71 0.00 -0.87 0.00 0.00 66.00 63.93 2npu h PRO 2020Cb 1.39 0.00 -0.32 0.00 0.13 0.00 0.00 31.00 32.20 2npu h PRO 2020CO 0.67 0.75 -0.43 0.96 -0.23 0.00 0.00 178.00 179.72 2npu s ILE 2021N -3.30 3.83 0.00 -3.56 -5.25 -1.26 -4.67 121.20 106.98 2npu s ILE 2021Ca -0.01 -2.08 0.00 0.00 -0.99 0.00 0.00 60.65 57.58 2npu s ILE 2021Cb 0.12 -3.55 0.00 0.00 2.95 0.00 0.00 42.46 41.98 2npu s ILE 2021CO 0.78 -0.77 0.00 0.00 -1.79 0.00 0.00 174.94 173.17 2npu n LEU 2022N 4.56 0.00 0.06 0.37 -0.00 -1.26 -5.00 117.00 115.73 2npu n LEU 2022Ca -0.03 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 55.85 2npu n LEU 2022Cb 0.41 0.00 -0.08 0.00 -0.00 0.00 0.00 43.42 43.75 2npu n LEU 2022CO 0.38 0.00 0.74 -0.50 -0.00 0.00 0.00 177.39 178.01 2npu h TRP 2023N 0.00 -0.11 -0.63 1.47 4.06 -1.94 -1.58 115.95 117.22 2npu h TRP 2023Ca 0.00 -0.00 0.18 0.00 2.06 0.00 0.00 58.89 61.13 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 0.11 0.85 0.45 -3.56 0.00 0.00 178.44 176.28 2npu h HIS 2024N -0.31 0.00 -0.14 0.49 3.86 -1.94 1.75 115.15 118.86 2npu h HIS 2024Ca -0.01 0.00 -0.22 0.00 -1.16 0.00 0.00 60.37 58.98 2npu h HIS 2024Cb 0.26 0.00 0.01 0.00 1.06 0.00 0.00 27.41 28.74 2npu h HIS 2024CO -0.01 0.00 -0.78 1.49 0.86 0.00 0.00 177.93 179.49 2npu h GLU 2025N 0.00 0.78 -0.08 2.45 4.81 -1.56 -1.54 114.58 119.44 2npu h GLU 2025Ca 0.30 -0.65 -0.08 0.00 -0.13 0.00 0.00 59.36 58.80 2npu h GLU 2025Cb 1.99 0.14 -0.01 0.00 0.63 0.00 0.00 28.75 31.50 2npu h GLU 2025CO -0.00 1.25 -0.32 0.00 -0.73 0.00 0.00 179.01 179.21 2npu h MET 2026N 0.51 0.15 0.03 1.92 -0.00 0.27 0.15 114.93 117.96 2npu h MET 2026Ca -0.06 -0.06 -0.00 0.00 -0.00 0.00 0.00 59.70 59.59 2npu h MET 2026Cb 1.41 -0.01 0.00 0.00 -0.00 0.00 0.00 31.60 33.00 2npu h MET 2026CO 0.16 0.46 -0.01 -1.49 -0.00 0.00 0.00 176.91 176.03 2npu h TRP 2027N 0.14 -0.04 -0.09 -0.10 4.06 -1.30 0.89 115.95 119.52 2npu h TRP 2027Ca 0.02 -0.00 0.03 0.00 2.06 0.00 0.00 58.89 60.99 2npu h TRP 2027Cb 0.63 0.01 -0.03 0.00 -1.00 0.00 0.00 29.16 28.78 2npu h TRP 2027CO 0.01 0.58 -0.07 0.45 -3.56 0.00 0.00 178.44 175.84 2npu h HIS 2028N -0.69 -0.17 -0.24 0.49 3.86 -1.13 0.19 115.15 117.47 2npu h HIS 2028Ca -0.00 0.01 -0.05 0.00 -1.16 0.00 0.00 60.37 59.17 2npu h HIS 2028Cb 0.63 0.09 -0.01 0.00 1.06 0.00 0.00 27.41 29.18 2npu h HIS 2028CO 0.14 -0.11 -0.06 0.93 0.86 0.00 0.00 177.93 179.70 2npu h GLU 2029N -0.08 0.45 0.13 2.45 4.39 -0.75 0.72 114.58 121.89 2npu h GLU 2029Ca 0.06 -0.17 0.00 0.00 0.34 0.00 0.00 59.36 59.59 2npu h GLU 2029Cb 0.17 -0.03 -0.02 0.00 -0.10 0.00 0.00 28.75 28.77 2npu h GLU 2029CO -0.14 0.68 -0.28 0.78 -1.16 0.00 0.00 179.01 178.89 2npu h GLY 2030N 0.19 -1.14 1.44 -3.84 0.00 0.12 0.10 103.07 99.94 2npu h GLY 2030Ca 0.06 0.55 0.03 0.00 0.00 0.00 0.00 47.33 47.97 2npu h GLY 2030CO 0.02 -0.35 0.31 -2.00 0.00 0.00 0.00 176.54 174.53 2npu h LEU 2031N -0.45 0.45 -0.03 3.11 5.85 -0.69 0.95 115.31 124.49 2npu h LEU 2031Ca -0.01 -0.01 0.03 0.00 0.84 0.00 0.00 57.88 58.73 2npu h LEU 2031Cb 0.43 -0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.31 2npu h LEU 2031CO -0.12 0.31 -0.23 -0.33 -0.34 0.00 0.00 178.44 177.73 2npu h GLU 2032N 0.53 -0.34 0.06 1.25 4.39 0.11 1.15 114.58 121.72 2npu h GLU 2032Ca 0.19 0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.91 2npu h GLU 2032Cb 0.10 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.83 2npu h GLU 2032CO -0.05 -0.23 -0.03 1.49 -1.16 0.00 0.00 179.01 179.04 2npu h GLU 2033N -0.35 -0.08 -0.62 2.33 4.81 -0.17 0.16 114.58 120.66 2npu h GLU 2033Ca 0.07 0.01 0.12 0.00 -0.13 0.00 0.00 59.36 59.43 2npu h GLU 2033Cb 0.45 0.02 -0.09 0.00 0.63 0.00 0.00 28.75 29.75 2npu h GLU 2033CO -0.23 0.37 0.11 0.00 -0.73 0.00 0.00 179.01 178.53 2npu h ALA 2034N 0.34 0.72 0.27 2.92 0.00 -0.65 0.80 119.26 123.66 2npu h ALA 2034Ca -0.01 0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 2npu h ALA 2034Cb 0.48 0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.49 2npu h ALA 2034CO 0.01 -0.33 -0.13 1.03 0.00 0.00 0.00 179.25 179.83 2npu h SER 2035N 0.23 -0.31 -0.55 0.00 0.87 0.14 1.23 113.55 115.16 2npu h SER 2035Ca 0.33 -0.17 0.11 0.00 -1.23 0.00 0.00 61.79 60.83 2npu h SER 2035Cb 0.51 0.08 -0.09 0.00 -0.44 0.00 0.00 62.40 62.46 2npu h SER 2035CO -0.44 0.01 -0.01 -0.09 -0.53 0.00 0.00 176.83 175.77 2npu h ARG 2036N -0.65 0.11 -0.19 2.24 1.12 0.19 0.55 114.38 117.75 2npu h ARG 2036Ca -0.04 -0.01 -0.10 0.00 -1.11 0.00 0.00 59.98 58.73 2npu h ARG 2036Cb 0.46 -0.02 -0.00 0.00 -0.01 0.00 0.00 29.97 30.39 2npu h ARG 2036CO 0.06 0.07 -0.28 1.37 -3.11 0.00 0.00 179.97 178.08 2npu h LEU 2037N 0.11 0.57 -0.03 3.80 8.10 0.66 0.13 115.31 128.64 2npu h LEU 2037Ca 0.28 -0.52 0.03 0.00 0.11 0.00 0.00 57.88 57.79 2npu h LEU 2037Cb 0.44 -0.16 -0.06 0.00 -0.44 0.00 0.00 40.66 40.44 2npu h LEU 2037CO -0.47 0.98 -0.38 0.22 -4.11 0.00 0.00 178.44 174.67 2npu h TYR 2038N 0.17 -1.06 -0.02 0.17 3.20 0.28 -1.49 116.97 118.23 2npu h TYR 2038Ca 0.02 0.04 -0.11 0.00 3.14 0.00 0.00 58.73 61.82 2npu h TYR 2038Cb 0.85 0.47 -0.01 0.00 1.54 0.00 0.00 36.73 39.58 2npu h TYR 2038CO 0.09 -0.46 -0.49 0.74 -1.64 0.00 0.00 178.16 176.40 2npu h PHE 2039N -0.52 0.05 -0.04 -3.82 0.04 -0.01 0.22 116.94 112.86 2npu h PHE 2039Ca 0.06 -0.01 0.01 0.00 2.80 0.00 0.00 57.97 60.82 2npu h PHE 2039Cb 0.61 -0.01 -0.01 0.00 2.20 0.00 0.00 35.95 38.74 2npu h PHE 2039CO -0.40 0.52 -0.07 0.78 -0.60 0.00 0.00 178.31 178.54 2npu h GLY 2040N 1.46 -1.68 -5.09 -1.45 0.00 0.32 -3.35 103.07 93.27 2npu h GLY 2040Ca -0.00 0.75 -0.38 0.00 0.00 0.00 0.00 47.33 47.70 2npu h GLY 2040CO 0.07 -0.61 -1.19 -1.84 0.00 0.00 0.00 176.54 172.97 2npu n GLU 2041N -2.99 1.18 -3.81 4.80 0.00 -1.00 -4.96 120.64 113.87 2npu n GLU 2041Ca -0.01 -3.30 -0.32 0.00 0.00 0.00 0.00 57.16 53.53 2npu n GLU 2041Cb 0.05 -1.31 -0.06 0.00 0.00 0.00 0.00 31.44 30.11 2npu n GLU 2041CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 2npu n ARG 2042N -0.04 -0.78 -2.43 3.44 5.12 0.77 -4.74 116.66 117.99 2npu n ARG 2042Ca 0.11 0.11 -0.41 0.00 -1.93 0.00 0.00 57.85 55.72 2npu n ARG 2042Cb 0.80 -3.56 0.01 0.00 -1.16 0.00 0.00 32.46 28.54 2npu n ARG 2042CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 2npu n ASN 2043N -1.67 6.82 0.22 0.55 4.13 -1.17 -4.73 115.26 119.41 2npu n ASN 2043Ca 0.09 -3.31 0.17 0.00 1.68 0.00 0.00 54.58 53.20 2npu n ASN 2043Cb 0.34 -1.33 0.72 0.00 -1.54 0.00 0.00 39.78 37.97 2npu n ASN 2043CO 0.00 0.00 0.00 0.58 0.28 0.00 0.00 177.26 178.12 2npu h VAL 2044N 2.97 0.14 -0.66 2.41 2.07 -1.85 0.15 116.25 121.48 2npu h VAL 2044Ca 0.48 0.00 0.13 0.00 0.82 0.00 0.00 66.70 68.13 2npu h VAL 2044Cb 0.45 0.59 -0.09 0.00 -1.52 0.00 0.00 31.29 30.72 2npu h VAL 2044CO 1.42 0.00 0.19 0.07 0.02 0.00 0.00 177.57 179.27 2npu h LYS 2045N 0.00 0.31 -0.05 1.57 5.09 -1.97 -1.15 116.57 120.37 2npu h LYS 2045Ca 0.09 -0.02 0.04 0.00 0.09 0.00 0.00 60.65 60.85 2npu h LYS 2045Cb 1.00 -0.07 -0.05 0.00 0.10 0.00 0.00 32.23 33.21 2npu h LYS 2045CO -0.00 0.21 -0.26 0.78 -2.09 0.00 0.00 179.45 178.09 2npu h GLY 2046N 0.32 -0.36 0.15 0.07 0.00 -1.06 -1.20 103.07 101.00 2npu h GLY 2046Ca 0.36 0.31 0.05 0.00 0.00 0.00 0.00 47.33 48.05 2npu h GLY 2046CO -0.41 -0.21 -0.31 1.98 0.00 0.00 0.00 176.54 177.59 2npu h MET 2047N -0.37 -0.36 -0.87 4.80 1.85 -1.38 0.42 114.93 119.03 2npu h MET 2047Ca 0.08 0.02 0.19 0.00 -0.61 0.00 0.00 59.70 59.38 2npu h MET 2047Cb 0.48 0.08 -0.11 0.00 0.43 0.00 0.00 31.60 32.48 2npu h MET 2047CO -0.26 -0.24 0.40 0.74 -0.40 0.00 0.00 176.91 177.15 2npu h PHE 2048N -0.37 0.68 0.00 1.39 0.04 -0.89 1.23 116.94 119.01 2npu h PHE 2048Ca 0.10 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.91 2npu h PHE 2048Cb 0.53 -0.17 0.00 0.00 2.20 0.00 0.00 35.95 38.52 2npu h PHE 2048CO -0.40 0.05 0.00 0.93 -0.60 0.00 0.00 178.31 178.28 2npu h GLU 2049N 0.48 0.00 0.09 1.51 4.39 0.06 0.35 114.58 121.46 2npu h GLU 2049Ca 0.51 0.00 -0.24 0.00 0.34 0.00 0.00 59.36 59.97 2npu h GLU 2049Cb 0.87 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.52 2npu h GLU 2049CO -0.46 0.00 -1.20 0.28 -1.16 0.00 0.00 179.01 176.47 2npu h VAL 2050N 0.00 1.14 0.06 3.13 2.07 0.56 -3.34 116.25 119.87 2npu h VAL 2050Ca 0.00 -2.38 -0.20 0.00 0.82 0.00 0.00 66.70 64.94 2npu h VAL 2050Cb 0.64 2.77 0.02 0.00 -1.52 0.00 0.00 31.29 33.20 2npu h VAL 2050CO 0.00 0.65 -0.83 -0.07 0.02 0.00 0.00 177.57 177.34 2npu h LEU 2051N -0.46 0.62 -0.86 2.57 3.38 0.47 -2.40 115.31 118.63 2npu h LEU 2051Ca -0.26 -0.82 0.13 0.00 0.09 0.00 0.00 57.88 57.01 2npu h LEU 2051Cb 1.62 -0.19 -0.14 0.00 0.09 0.00 0.00 40.66 42.04 2npu h LEU 2051CO 0.03 1.37 -0.35 -0.62 0.09 0.00 0.00 178.44 178.96 2npu n GLU 2052N -4.08 -0.22 -0.01 1.13 -0.58 0.12 0.26 120.64 117.27 2npu n GLU 2052Ca -0.12 1.32 -0.12 0.00 -0.42 0.00 0.00 57.16 57.82 2npu n GLU 2052Cb 0.79 -1.96 -0.09 0.00 -0.57 0.00 0.00 31.44 29.61 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 -0.07 -0.37 3.49 0.13 -1.68 -0.45 132.00 133.05 2npu h PRO 2053Ca 0.29 0.01 0.07 0.00 -0.87 0.00 0.00 66.00 65.49 2npu h PRO 2053Cb 0.50 0.02 -0.09 0.00 0.13 0.00 0.00 31.00 31.56 2npu h PRO 2053CO -0.85 0.53 -0.37 -0.07 -0.23 0.00 0.00 178.00 177.01 2npu h LEU 2054N -0.83 -1.23 0.23 1.56 4.07 -0.59 2.02 115.31 120.55 2npu h LEU 2054Ca -0.01 0.20 -0.01 0.00 0.08 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.64 0.55 0.00 0.00 1.08 0.00 0.00 40.66 42.93 2npu h LEU 2054CO 0.01 -0.35 -0.11 0.45 -1.08 0.00 0.00 178.44 177.36 2npu h HIS 2055N -0.31 -0.29 -0.31 1.13 3.86 0.35 -1.97 115.15 117.61 2npu h HIS 2055Ca 0.15 -0.01 0.07 0.00 -1.16 0.00 0.00 60.37 59.42 2npu h HIS 2055Cb 0.56 0.10 -0.08 0.00 1.06 0.00 0.00 27.41 29.06 2npu h HIS 2055CO -0.56 -0.14 -0.21 0.00 0.86 0.00 0.00 177.93 177.88 2npu h ALA 2056N 0.38 -0.01 -1.00 2.45 0.00 -0.03 0.14 119.26 121.19 2npu h ALA 2056Ca -0.03 0.10 0.22 0.00 0.00 0.00 0.00 54.91 55.21 2npu h ALA 2056Cb 0.29 0.47 -0.11 0.00 0.00 0.00 0.00 17.79 18.44 2npu h ALA 2056CO 0.05 -0.61 0.62 1.98 0.00 0.00 0.00 179.25 181.29 2npu h MET 2057N -0.18 0.59 -0.08 0.00 -1.53 0.34 0.65 114.93 114.73 2npu h MET 2057Ca 0.16 -0.04 -0.10 0.00 -3.44 0.00 0.00 59.70 56.29 2npu h MET 2057Cb 0.42 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.33 2npu h MET 2057CO -0.41 0.39 -0.40 0.52 0.14 0.00 0.00 176.91 177.15 2npu h MET 2058N 0.60 0.16 0.06 0.39 2.86 -0.00 1.64 114.93 120.64 2npu h MET 2058Ca 0.59 -0.07 -0.00 0.00 -2.06 0.00 0.00 59.70 58.16 2npu h MET 2058Cb 1.15 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.80 2npu h MET 2058CO -0.38 0.54 -0.03 0.93 1.06 0.00 0.00 176.91 179.03 2npu h GLU 2059N 0.14 -0.08 0.00 1.72 5.08 0.14 -3.26 114.58 118.32 2npu h GLU 2059Ca 0.01 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 2npu h GLU 2059Cb 0.77 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.03 2npu h GLU 2059CO 0.06 -0.05 0.00 0.07 -1.00 0.00 0.00 179.01 178.08 2npu h ARG 2060N -0.67 0.00 -2.62 2.33 0.11 -0.46 -3.31 114.38 109.76 2npu h ARG 2060Ca -0.01 0.00 -0.61 0.00 0.10 0.00 0.00 59.98 59.46 2npu h ARG 2060Cb 0.06 0.00 -0.42 0.00 1.11 0.00 0.00 29.97 30.73 2npu h ARG 2060CO 0.01 0.00 -0.60 0.41 0.10 0.00 0.00 179.97 179.90 2npu n GLY 2061N 0.23 4.35 0.00 0.08 0.00 0.56 -5.03 105.19 105.38 2npu n GLY 2061Ca 0.02 -2.64 0.00 0.00 0.00 0.00 0.00 46.02 43.41 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 1.43 0.73 0.00 1.61 -0.04 -1.23 -4.15 135.00 133.35 2npu n PRO 2062Ca 0.25 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.71 2npu n PRO 2062Cb 0.38 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.84 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 -1.85 0.54 3.00 -1.26 -5.06 117.38 112.52 2npu n GLN 2063Ca 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 57.00 56.96 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.24 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.06 177.31 2npu n THR 2064N -0.81 0.00 0.18 5.09 -2.24 -1.26 -4.99 114.28 110.25 2npu n THR 2064Ca 0.00 -0.32 0.03 0.00 -2.27 0.00 0.00 64.05 61.50 2npu n THR 2064Cb 0.00 0.28 0.35 0.00 -2.10 0.00 0.00 70.33 68.86 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 -0.61 3.22 7.12 -2.03 0.16 115.31 123.17 2npu h LEU 2065Ca -0.09 0.00 -0.14 0.00 0.13 0.00 0.00 57.88 57.78 2npu h LEU 2065Cb 0.34 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.46 2npu h LEU 2065CO 0.11 0.40 -0.40 0.50 -0.13 0.00 0.00 178.44 178.92 2npu h LYS 2066N 0.00 0.64 0.00 1.25 3.11 -2.03 -2.79 116.57 116.75 2npu h LYS 2066Ca -0.00 -0.33 -0.03 0.00 -2.81 0.00 0.00 60.65 57.48 2npu h LYS 2066Cb 0.76 0.01 -0.00 0.00 -1.00 0.00 0.00 32.23 31.99 2npu h LYS 2066CO 0.05 0.93 -0.44 0.93 -2.81 0.00 0.00 179.45 178.11 2npu h GLU 2067N 0.52 0.00 -0.40 1.90 4.39 -1.83 -3.26 114.58 115.90 2npu h GLU 2067Ca 0.04 0.00 0.12 0.00 0.34 0.00 0.00 59.36 59.86 2npu h GLU 2067Cb 0.92 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.56 2npu h GLU 2067CO 0.08 0.10 0.37 1.15 -1.16 0.00 0.00 179.01 179.55 2npu h THR 2068N 0.00 0.50 -0.38 1.13 2.02 -0.40 0.29 112.91 116.08 2npu h THR 2068Ca -0.01 0.00 -0.14 0.00 0.77 0.00 0.00 66.41 67.03 2npu h THR 2068Cb 1.10 0.72 -0.01 0.00 -1.74 0.00 0.00 68.15 68.22 2npu h THR 2068CO 0.01 0.00 -0.30 -1.28 0.37 0.00 0.00 175.52 174.32 2npu h SER 2069N 0.00 0.87 0.19 4.18 0.87 -1.64 -1.07 113.55 116.95 2npu h SER 2069Ca 0.19 -0.36 -0.01 0.00 -1.23 0.00 0.00 61.79 60.38 2npu h SER 2069Cb 0.93 -0.24 0.00 0.00 -0.44 0.00 0.00 62.40 62.65 2npu h SER 2069CO -0.00 1.10 -0.09 0.15 -0.53 0.00 0.00 176.83 177.46 2npu h PHE 2070N 0.70 -0.24 -0.15 2.24 3.04 -0.64 0.72 116.94 122.62 2npu h PHE 2070Ca 0.08 -0.01 0.03 0.00 3.98 0.00 0.00 57.97 62.05 2npu h PHE 2070Cb 0.86 0.08 -0.01 0.00 2.56 0.00 0.00 35.95 39.44 2npu h PHE 2070CO 0.05 0.10 0.10 -0.97 -2.02 0.00 0.00 178.31 175.57 2npu h ASN 2071N -0.61 0.06 0.21 0.41 -0.73 -1.42 -1.23 115.58 112.27 2npu h ASN 2071Ca -0.03 -0.00 -0.33 0.00 1.87 0.00 0.00 56.30 57.82 2npu h ASN 2071Cb 0.45 -0.01 0.04 0.00 0.27 0.00 0.00 38.32 39.06 2npu h ASN 2071CO 0.04 0.04 -1.40 1.56 -0.37 0.00 0.00 177.43 177.30 2npu h GLN 2072N 0.07 0.58 -0.86 6.67 1.08 -0.97 1.93 115.11 123.61 2npu h GLN 2072Ca 0.06 -0.90 0.18 0.00 -1.45 0.00 0.00 58.65 56.54 2npu h GLN 2072Cb 0.17 0.32 -0.06 0.00 -0.05 0.00 0.00 27.48 27.87 2npu h GLN 2072CO -0.01 1.43 0.57 0.00 -0.95 0.00 0.00 178.83 179.87 2npu h ALA 2073N 0.20 2.11 0.00 3.87 0.00 0.16 -1.60 119.26 124.00 2npu h ALA 2073Ca -0.23 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.69 2npu h ALA 2073Cb 2.09 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.82 2npu h ALA 2073CO 0.27 -0.36 -1.29 0.66 0.00 0.00 0.00 179.25 178.52 2npu n TYR 2074N -4.51 0.00 -0.27 0.00 4.01 -0.87 -4.51 117.16 111.00 2npu n TYR 2074Ca 0.18 0.00 0.11 0.00 -0.16 0.00 0.00 57.90 58.03 2npu n TYR 2074Cb 0.61 -0.21 0.22 0.00 -0.31 0.00 0.00 39.34 39.66 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 1.65 -1.09 0.15 2.72 0.00 0.66 0.17 105.19 109.44 2npu n GLY 2075Ca -0.01 0.78 -0.24 0.00 0.00 0.00 0.00 46.02 46.55 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 0.52 0.84 1.61 2.47 -1.81 -2.78 114.38 115.23 2npu h ARG 2076Ca 0.47 -0.87 -0.04 0.00 -1.26 0.00 0.00 59.98 58.29 2npu h ARG 2076Cb 0.96 0.32 -0.00 0.00 -1.65 0.00 0.00 29.97 29.60 2npu h ARG 2076CO -0.75 1.41 -0.49 -0.44 0.56 0.00 0.00 179.97 180.26 2npu h ASP 2077N 0.15 -1.23 -1.00 7.04 5.19 0.15 -0.56 116.42 126.17 2npu h ASP 2077Ca -0.24 0.06 0.16 0.00 -0.62 0.00 0.00 57.03 56.40 2npu h ASP 2077Cb 2.13 0.35 -0.10 0.00 0.18 0.00 0.00 39.33 41.89 2npu h ASP 2077CO 0.27 -0.77 0.62 -0.07 -3.12 0.00 0.00 179.24 176.17 2npu h LEU 2078N -1.24 0.83 -0.55 1.55 3.38 0.14 0.67 115.31 120.09 2npu h LEU 2078Ca -0.11 0.08 0.06 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2078Cb 0.98 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 41.60 2npu h LEU 2078CO 0.13 0.36 0.24 0.24 0.09 0.00 0.00 178.44 179.50 2npu h MET 2079N 0.84 0.45 0.60 1.13 2.86 -1.11 1.39 114.93 121.09 2npu h MET 2079Ca 0.54 -0.03 -0.03 0.00 -2.06 0.00 0.00 59.70 58.13 2npu h MET 2079Cb 0.75 -0.10 0.01 0.00 0.06 0.00 0.00 31.60 32.32 2npu h MET 2079CO -0.33 0.30 -0.29 1.49 1.06 0.00 0.00 176.91 179.14 2npu h GLU 2080N 0.46 -0.78 -0.87 1.72 4.81 0.66 -1.04 114.58 119.54 2npu h GLU 2080Ca 0.26 0.05 0.14 0.00 -0.13 0.00 0.00 59.36 59.68 2npu h GLU 2080Cb 0.23 0.18 -0.09 0.00 0.63 0.00 0.00 28.75 29.70 2npu h GLU 2080CO -0.22 -0.52 0.48 0.00 -0.73 0.00 0.00 179.01 178.02 2npu h ALA 2081N -1.36 1.31 -0.86 2.92 0.00 -1.02 0.15 119.26 120.41 2npu h ALA 2081Ca -0.08 0.07 0.05 0.00 0.00 0.00 0.00 54.91 54.95 2npu h ALA 2081Cb 0.62 -0.06 -0.06 0.00 0.00 0.00 0.00 17.79 18.29 2npu h ALA 2081CO 0.14 -0.02 0.54 0.37 0.00 0.00 0.00 179.25 180.28 2npu h GLN 2082N 0.70 0.97 -0.68 0.00 4.15 0.19 0.22 115.11 120.67 2npu h GLN 2082Ca 0.46 -0.06 -0.04 0.00 0.77 0.00 0.00 58.65 59.78 2npu h GLN 2082Cb 0.60 -0.22 -0.03 0.00 0.21 0.00 0.00 27.48 28.04 2npu h GLN 2082CO -0.33 0.65 0.25 1.49 -1.93 0.00 0.00 178.83 178.96 2npu h GLU 2083N 1.00 1.01 0.00 1.69 4.81 0.63 0.13 114.58 123.86 2npu h GLU 2083Ca 0.37 -0.18 -0.05 0.00 -0.13 0.00 0.00 59.36 59.37 2npu h GLU 2083Cb 0.13 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.33 2npu h GLU 2083CO -0.16 0.83 -0.22 -1.49 -0.73 0.00 0.00 179.01 177.25 2npu h TRP 2084N 0.99 0.00 0.30 0.92 4.06 -0.10 0.53 115.95 122.64 2npu h TRP 2084Ca 0.23 0.00 -0.01 0.00 2.06 0.00 0.00 58.89 61.16 2npu h TRP 2084Cb 0.21 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.38 2npu h TRP 2084CO 0.02 0.22 -0.14 0.00 -3.56 0.00 0.00 178.44 174.97 2npu h ARG 2086N -1.06 0.00 -0.24 0.00 0.11 -0.79 0.77 114.38 113.16 2npu h ARG 2086Ca -0.04 0.00 -0.08 0.00 0.10 0.00 0.00 59.98 59.96 2npu h ARG 2086Cb 0.39 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.47 2npu h ARG 2086CO 0.07 0.27 -0.16 -0.22 0.10 0.00 0.00 179.97 180.03 2npu h LYS 2087N 0.00 0.54 -0.21 0.08 3.11 0.02 -0.70 116.57 119.41 2npu h LYS 2087Ca -0.00 -0.25 -0.18 0.00 -2.81 0.00 0.00 60.65 57.41 2npu h LYS 2087Cb 0.55 -0.01 -0.00 0.00 -1.00 0.00 0.00 32.23 31.77 2npu h LYS 2087CO 0.04 0.82 -0.58 -0.92 -2.81 0.00 0.00 179.45 176.00 2npu h TYR 2088N 0.25 0.85 -0.56 1.91 5.03 -0.75 1.37 116.97 125.08 2npu h TYR 2088Ca 0.05 -0.31 -0.07 0.00 2.58 0.00 0.00 58.73 60.97 2npu h TYR 2088Cb 0.68 -0.16 -0.02 0.00 1.55 0.00 0.00 36.73 38.78 2npu h TYR 2088CO 0.07 1.09 0.06 0.52 -1.32 0.00 0.00 178.16 178.57 2npu h MET 2089N 0.51 0.91 0.14 1.82 2.86 -0.81 1.47 114.93 121.84 2npu h MET 2089Ca 0.00 -0.24 -0.33 0.00 -2.06 0.00 0.00 59.70 57.07 2npu h MET 2089Cb 1.15 -0.11 -0.00 0.00 0.06 0.00 0.00 31.60 32.70 2npu h MET 2089CO 0.12 0.87 -1.72 -0.22 1.06 0.00 0.00 176.91 177.02 2npu h LYS 2090N 0.86 0.31 0.00 1.72 3.11 -1.06 -3.42 116.57 118.09 2npu h LYS 2090Ca 0.17 -0.52 0.00 0.00 -2.81 0.00 0.00 60.65 57.49 2npu h LYS 2090Cb 0.43 0.19 0.00 0.00 -1.00 0.00 0.00 32.23 31.85 2npu h LYS 2090CO 0.01 1.25 0.00 0.45 -2.81 0.00 0.00 179.45 178.36 2npu n SER 2091N -3.68 0.00 0.00 4.20 2.88 0.47 -5.08 113.62 112.41 2npu n SER 2091Ca -0.27 0.39 0.00 0.00 -1.33 0.00 0.00 58.87 57.66 2npu n SER 2091Cb 1.01 -0.42 0.00 0.00 -0.75 0.00 0.00 64.21 64.05 2npu n SER 2091CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2npu n GLY 2092N 2.05 0.45 3.15 0.46 0.00 0.50 -4.98 105.19 106.82 2npu n GLY 2092Ca 0.00 -0.71 0.04 0.00 0.00 0.00 0.00 46.02 45.35 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 0.00 -1.28 0.32 1.61 3.84 -1.26 -5.02 114.94 113.16 2npu s ASN 2093Ca 0.00 0.53 0.10 0.00 0.21 0.00 0.00 52.86 53.70 2npu s ASN 2093Cb 0.00 1.96 0.93 0.00 -0.55 0.00 0.00 41.25 43.59 2npu s ASN 2093CO 0.00 -0.24 1.69 0.58 -2.79 0.00 0.00 177.10 176.34 2npu h VAL 2094N 5.80 0.41 -0.61 -5.21 2.07 -1.98 0.63 116.25 117.36 2npu h VAL 2094Ca -0.14 -0.14 0.13 0.00 0.82 0.00 0.00 66.70 67.37 2npu h VAL 2094Cb 1.17 -0.04 -0.10 0.00 -1.52 0.00 0.00 31.29 30.80 2npu h VAL 2094CO 0.15 0.07 0.00 0.50 0.02 0.00 0.00 177.57 178.32 2npu h LYS 2095N 0.41 0.11 -0.61 1.57 3.64 -1.98 1.60 116.57 121.31 2npu h LYS 2095Ca 0.66 -0.01 -0.08 0.00 -1.27 0.00 0.00 60.65 59.95 2npu h LYS 2095Cb 1.37 -0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 33.14 2npu h LYS 2095CO -0.56 0.08 0.05 -0.44 -2.27 0.00 0.00 179.45 176.31 2npu h ASP 2096N 0.12 1.00 -0.30 4.20 3.32 -0.15 -1.23 116.42 123.37 2npu h ASP 2096Ca 0.32 -0.25 -0.02 0.00 0.02 0.00 0.00 57.03 57.09 2npu h ASP 2096Cb 0.51 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.78 2npu h ASP 2096CO -0.52 1.02 0.10 0.25 -1.72 0.00 0.00 179.24 178.37 2npu h LEU 2097N 0.96 0.44 -0.73 1.55 5.85 0.78 -0.98 115.31 123.17 2npu h LEU 2097Ca 0.18 -0.19 0.05 0.00 0.84 0.00 0.00 57.88 58.75 2npu h LEU 2097Cb 0.49 -0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.35 2npu h LEU 2097CO 0.02 0.52 0.44 0.74 -0.34 0.00 0.00 178.44 179.82 2npu h THR 2098N 0.34 1.04 -0.77 1.05 2.02 0.24 0.16 112.91 116.99 2npu h THR 2098Ca 0.10 -0.29 -0.02 0.00 0.77 0.00 0.00 66.41 66.97 2npu h THR 2098Cb 0.23 0.14 -0.04 0.00 -1.74 0.00 0.00 68.15 66.74 2npu h THR 2098CO -0.00 0.15 0.39 1.56 0.37 0.00 0.00 175.52 177.98 2npu h GLN 2099N 0.83 1.09 -0.63 6.66 1.08 -0.91 0.92 115.11 124.16 2npu h GLN 2099Ca 0.31 -0.15 -0.07 0.00 -1.45 0.00 0.00 58.65 57.29 2npu h GLN 2099Cb 0.11 -0.20 -0.02 0.00 -0.05 0.00 0.00 27.48 27.31 2npu h GLN 2099CO -0.15 0.84 0.11 0.00 -0.95 0.00 0.00 178.83 178.68 2npu h ALA 2100N 1.20 0.83 -0.15 3.87 0.00 -0.20 -0.75 119.26 124.05 2npu h ALA 2100Ca 0.27 -0.26 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 2npu h ALA 2100Cb 0.09 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 2npu h ALA 2100CO -0.04 0.58 -0.15 -1.49 0.00 0.00 0.00 179.25 178.16 2npu h TRP 2101N 0.94 0.26 0.09 0.00 4.06 -0.17 -1.16 115.95 119.97 2npu h TRP 2101Ca 0.19 -0.03 -0.00 0.00 2.06 0.00 0.00 58.89 61.11 2npu h TRP 2101Cb 0.42 -0.07 0.00 0.00 -1.00 0.00 0.00 29.16 28.51 2npu h TRP 2101CO 0.03 0.39 -0.04 0.22 -3.56 0.00 0.00 178.44 175.48 2npu h ASP 2102N 0.23 -0.10 -0.30 -3.49 1.82 0.07 0.30 116.42 114.96 2npu h ASP 2102Ca 0.05 -0.25 0.06 0.00 -0.39 0.00 0.00 57.03 56.49 2npu h ASP 2102Cb 0.40 0.03 -0.05 0.00 0.68 0.00 0.00 39.33 40.39 2npu h ASP 2102CO 0.02 0.20 -0.03 -0.07 -1.61 0.00 0.00 179.24 177.75 2npu h LEU 2103N -0.40 -0.19 -0.03 2.28 4.07 -0.78 -1.70 115.31 118.56 2npu h LEU 2103Ca -0.01 0.08 0.02 0.00 0.08 0.00 0.00 57.88 58.05 2npu h LEU 2103Cb 0.34 0.15 -0.03 0.00 1.08 0.00 0.00 40.66 42.20 2npu h LEU 2103CO 0.02 -0.06 -0.12 1.88 -1.08 0.00 0.00 178.44 179.08 2npu h TYR 2104N 0.05 -0.31 -0.77 1.13 0.05 -1.13 -1.18 116.97 114.80 2npu h TYR 2104Ca 0.14 0.01 0.18 0.00 0.05 0.00 0.00 58.73 59.12 2npu h TYR 2104Cb 0.21 0.14 -0.12 0.00 1.01 0.00 0.00 36.73 37.97 2npu h TYR 2104CO -0.25 -0.18 0.12 -0.92 -1.05 0.00 0.00 178.16 175.88 2npu h TYR 2105N -0.19 0.17 -0.73 4.88 5.03 -0.34 1.22 116.97 127.01 2npu h TYR 2105Ca 0.05 0.05 -0.04 0.00 2.58 0.00 0.00 58.73 61.37 2npu h TYR 2105Cb 0.26 0.05 -0.03 0.00 1.55 0.00 0.00 36.73 38.56 2npu h TYR 2105CO -0.20 -0.17 0.29 1.25 -1.32 0.00 0.00 178.16 178.02 2npu h HIS 2106N 0.19 1.10 0.50 -3.82 2.76 -0.75 1.34 115.15 116.47 2npu h HIS 2106Ca 0.44 -0.08 -0.02 0.00 -2.20 0.00 0.00 60.37 58.50 2npu h HIS 2106Cb 0.80 -0.33 0.00 0.00 1.55 0.00 0.00 27.41 29.43 2npu h HIS 2106CO -0.32 0.85 -0.24 0.28 -1.30 0.00 0.00 177.93 177.20 2npu h VAL 2107N 1.04 0.35 0.00 5.26 2.07 0.97 0.14 116.25 126.08 2npu h VAL 2107Ca 0.24 -0.44 -0.02 0.00 0.82 0.00 0.00 66.70 67.29 2npu h VAL 2107Cb 0.21 0.50 -0.00 0.00 -1.52 0.00 0.00 31.29 30.47 2npu h VAL 2107CO -0.02 0.06 -0.12 -0.26 0.02 0.00 0.00 177.57 177.25 2npu h PHE 2108N -0.99 0.00 -0.00 1.57 -1.00 0.13 -1.04 116.94 115.61 2npu h PHE 2108Ca -0.07 0.00 -0.16 0.00 2.81 0.00 0.00 57.97 60.55 2npu h PHE 2108Cb 0.60 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 40.14 2npu h PHE 2108CO 0.01 0.12 -0.75 -0.09 -1.61 0.00 0.00 178.31 175.99 2npu h ARG 2109N 0.00 0.00 0.05 1.51 2.43 0.19 -3.21 114.38 115.36 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 0.22 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.77 2npu h ARG 2109CO 0.02 0.75 -0.02 0.00 -1.51 0.00 0.00 179.97 179.20 2npu h ARG 2110N 0.00 -0.06 -1.22 0.20 2.47 0.53 0.12 114.38 116.42 2npu h ARG 2110Ca -0.01 0.00 0.35 0.00 -1.26 0.00 0.00 59.98 59.07 2npu h ARG 2110Cb 1.32 0.01 -0.05 0.00 -1.65 0.00 0.00 29.97 29.61 2npu h ARG 2110CO 0.10 0.47 0.89 -0.84 0.56 0.00 0.00 179.97 181.15 2npu h ILE 2111N -0.64 0.37 0.00 2.04 3.07 -1.39 0.67 117.51 121.63 2npu h ILE 2111Ca -0.01 0.00 -0.13 0.00 1.55 0.00 0.00 64.86 66.28 2npu h ILE 2111Cb 0.56 0.38 -0.02 0.00 -0.27 0.00 0.00 36.82 37.47 2npu h ILE 2111CO 0.01 0.00 -0.72 -1.28 -1.05 0.00 0.00 178.15 175.11 2npu h SER 2112N 0.00 0.00 -1.44 2.16 0.87 -1.52 -3.47 113.55 110.14 2npu h SER 2112Ca 0.58 -0.61 -0.64 0.00 -1.23 0.00 0.00 61.79 59.89 2npu h SER 2112Cb 2.36 0.00 0.13 0.00 -0.44 0.00 0.00 62.40 64.45 2npu h SER 2112CO -0.01 1.22 -0.62 0.29 -0.53 0.00 0.00 176.83 177.19 2npu n LYS 2113N -4.52 0.13 0.00 2.24 5.02 0.41 -5.12 118.16 116.32 2npu n LYS 2113Ca -0.21 0.05 0.14 0.00 -2.02 0.00 0.00 58.31 56.27 2npu n LYS 2113Cb 0.55 -1.10 0.54 0.00 -0.02 0.00 0.00 35.03 35.00 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 -0.52 0.00 0.00 177.40 177.82