#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu n GLU 2015N 0.00 3.61 -0.12 0.03 4.71 -1.26 -5.12 120.64 122.48 2npu n GLU 2015Ca 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 57.16 57.15 2npu n GLU 2015Cb 0.00 -0.81 -0.01 0.00 -1.01 0.00 0.00 31.44 29.61 2npu n GLU 2015CO 0.00 0.00 0.00 -0.11 0.09 0.00 0.00 177.13 177.11 2npu n LEU 2016N -1.29 -0.07 0.00 -4.62 -0.00 -1.26 -4.86 117.00 104.90 2npu n LEU 2016Ca 0.00 0.16 0.00 0.00 -0.00 0.00 0.00 56.01 56.18 2npu n LEU 2016Cb 0.06 -0.39 0.00 0.00 -0.00 0.00 0.00 43.42 43.09 2npu n LEU 2016CO 0.06 -0.26 0.00 -0.38 -0.00 0.00 0.00 177.39 176.81 2npu n ILE 2017N -2.55 0.00 0.00 1.96 -0.00 -1.26 -4.69 119.36 112.82 2npu n ILE 2017Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.75 2npu n ILE 2017Cb 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 39.64 39.70 2npu n ILE 2017CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.55 177.09 2npu n ARG 2018N 0.00 -0.83 -3.06 0.38 5.12 -1.26 -4.95 116.66 112.06 2npu n ARG 2018Ca 0.00 0.00 -0.37 0.00 -1.93 0.00 0.00 57.85 55.55 2npu n ARG 2018Cb 0.00 0.00 -0.06 0.00 -1.16 0.00 0.00 32.46 31.24 2npu n ARG 2018CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 2npu s VAL 2019N -0.64 4.50 -0.03 1.55 1.01 -1.26 -4.95 120.40 120.58 2npu s VAL 2019Ca 0.00 1.42 -0.05 0.00 0.00 0.00 0.00 61.98 63.35 2npu s VAL 2019Cb 0.00 -3.94 -0.03 0.00 0.00 0.00 0.00 36.38 32.41 2npu s VAL 2019CO 0.00 0.31 0.32 1.55 0.00 0.00 0.00 175.10 177.28 2npu h PRO 2020N 3.71 -0.17 -2.85 2.72 0.13 -1.92 -3.34 132.00 130.28 2npu h PRO 2020Ca -0.48 0.01 -0.54 0.00 -0.87 0.00 0.00 66.00 64.12 2npu h PRO 2020Cb 1.20 0.04 0.01 0.00 0.13 0.00 0.00 31.00 32.38 2npu h PRO 2020CO 0.65 -0.11 2.89 0.44 -0.23 0.00 0.00 178.00 181.64 2npu n ILE 2021N -3.58 3.85 -4.01 -3.56 -0.00 -1.26 -4.71 119.36 106.09 2npu n ILE 2021Ca -0.02 -2.24 -0.11 0.00 -0.00 0.00 0.00 62.75 60.38 2npu n ILE 2021Cb 0.07 -2.44 -0.12 0.00 -0.00 0.00 0.00 39.64 37.15 2npu n ILE 2021CO 0.00 0.00 0.00 -0.22 -0.00 0.00 0.00 176.55 176.33 2npu s LEU 2022N 0.13 2.21 -0.09 7.28 2.96 -1.26 -5.05 118.68 124.86 2npu s LEU 2022Ca 0.66 -0.45 -0.26 0.00 -0.22 0.00 0.00 54.13 53.85 2npu s LEU 2022Cb 0.20 -0.01 -0.26 0.00 0.50 0.00 0.00 46.19 46.62 2npu s LEU 2022CO -0.05 -0.23 0.90 -0.50 -1.32 0.00 0.00 176.35 175.16 2npu h TRP 2023N 4.79 0.18 -0.28 5.38 4.06 -1.90 -3.13 115.95 125.05 2npu h TRP 2023Ca -0.32 -0.12 0.08 0.00 2.06 0.00 0.00 58.89 60.59 2npu h TRP 2023Cb 1.21 -0.01 -0.01 0.00 -1.00 0.00 0.00 29.16 29.34 2npu h TRP 2023CO 0.62 1.01 0.69 0.45 -3.56 0.00 0.00 178.44 177.65 2npu h HIS 2024N -0.70 0.00 -0.24 0.49 3.86 -1.95 1.61 115.15 118.21 2npu h HIS 2024Ca -0.04 0.00 -0.15 0.00 -1.16 0.00 0.00 60.37 59.02 2npu h HIS 2024Cb 1.09 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.56 2npu h HIS 2024CO 0.22 0.00 -0.48 1.05 0.86 0.00 0.00 177.93 179.59 2npu h GLU 2025N 0.00 0.65 -0.01 2.45 -0.00 -1.78 -0.19 114.58 115.70 2npu h GLU 2025Ca 0.13 -0.37 -0.17 0.00 -0.00 0.00 0.00 59.36 58.95 2npu h GLU 2025Cb 1.51 0.03 -0.02 0.00 -0.00 0.00 0.00 28.75 30.27 2npu h GLU 2025CO -0.00 0.98 -0.79 0.00 -0.00 0.00 0.00 179.01 179.20 2npu h MET 2026N 0.52 0.12 0.05 1.06 -0.00 0.22 -1.49 114.93 115.40 2npu h MET 2026Ca 0.03 -0.12 -0.00 0.00 -0.00 0.00 0.00 59.70 59.61 2npu h MET 2026Cb 1.02 0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.65 2npu h MET 2026CO 0.10 0.85 -0.02 -1.49 -0.00 0.00 0.00 176.91 176.34 2npu h TRP 2027N 0.07 -0.06 -0.07 -0.10 4.06 -1.29 1.32 115.95 119.90 2npu h TRP 2027Ca -0.02 -0.00 0.03 0.00 2.06 0.00 0.00 58.89 60.95 2npu h TRP 2027Cb 1.38 0.02 -0.03 0.00 -1.00 0.00 0.00 29.16 29.53 2npu h TRP 2027CO 0.02 0.48 -0.12 0.45 -3.56 0.00 0.00 178.44 175.71 2npu h HIS 2028N -0.64 -0.31 -0.15 0.49 3.86 -1.07 0.25 115.15 117.59 2npu h HIS 2028Ca -0.01 0.02 -0.13 0.00 -1.16 0.00 0.00 60.37 59.09 2npu h HIS 2028Cb 0.56 0.15 -0.01 0.00 1.06 0.00 0.00 27.41 29.17 2npu h HIS 2028CO 0.11 -0.18 -0.47 0.93 0.86 0.00 0.00 177.93 179.18 2npu h GLU 2029N -0.17 0.37 0.48 2.45 4.39 -1.31 -0.13 114.58 120.66 2npu h GLU 2029Ca 0.07 -0.20 -0.02 0.00 0.34 0.00 0.00 59.36 59.54 2npu h GLU 2029Cb 0.27 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 28.93 2npu h GLU 2029CO -0.17 0.77 -0.23 0.78 -1.16 0.00 0.00 179.01 179.00 2npu h GLY 2030N 1.21 -0.67 1.83 -3.84 0.00 0.26 -1.37 103.07 100.48 2npu h GLY 2030Ca 0.02 0.25 -0.01 0.00 0.00 0.00 0.00 47.33 47.58 2npu h GLY 2030CO 0.08 -0.24 0.04 -2.00 0.00 0.00 0.00 176.54 174.42 2npu h LEU 2031N -0.65 0.20 -0.30 3.11 5.85 -0.61 0.18 115.31 123.09 2npu h LEU 2031Ca -0.07 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.70 2npu h LEU 2031Cb 0.49 -0.05 -0.06 0.00 0.37 0.00 0.00 40.66 41.42 2npu h LEU 2031CO 0.11 0.21 -0.06 -0.33 -0.34 0.00 0.00 178.44 178.03 2npu h GLU 2032N 0.23 0.01 0.01 1.25 5.08 -0.82 1.57 114.58 121.91 2npu h GLU 2032Ca 0.06 -0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.42 2npu h GLU 2032Cb 0.09 -0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.34 2npu h GLU 2032CO -0.00 0.01 -0.01 1.49 -1.00 0.00 0.00 179.01 179.50 2npu h GLU 2033N 0.01 -0.02 -0.79 2.33 4.81 -0.65 0.15 114.58 120.43 2npu h GLU 2033Ca 0.14 0.00 0.14 0.00 -0.13 0.00 0.00 59.36 59.51 2npu h GLU 2033Cb 0.21 0.00 -0.09 0.00 0.63 0.00 0.00 28.75 29.51 2npu h GLU 2033CO -0.30 0.78 0.38 0.00 -0.73 0.00 0.00 179.01 179.14 2npu h ALA 2034N -0.01 1.16 -0.00 2.92 0.00 -0.55 0.53 119.26 123.30 2npu h ALA 2034Ca -0.00 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 2npu h ALA 2034Cb 0.81 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.61 2npu h ALA 2034CO 0.00 -0.13 -0.02 0.66 0.00 0.00 0.00 179.25 179.77 2npu h SER 2035N 0.55 0.02 -0.61 0.00 4.64 0.22 0.93 113.55 119.30 2npu h SER 2035Ca 0.43 -0.68 0.13 0.00 -0.47 0.00 0.00 61.79 61.20 2npu h SER 2035Cb 0.60 -0.01 -0.10 0.00 -0.31 0.00 0.00 62.40 62.58 2npu h SER 2035CO -0.36 0.69 0.02 -0.09 -0.87 0.00 0.00 176.83 176.22 2npu h ARG 2036N -0.65 0.13 -0.12 4.77 2.43 0.14 1.13 114.38 122.21 2npu h ARG 2036Ca -0.00 -0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.10 2npu h ARG 2036Cb 0.69 -0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 30.21 2npu h ARG 2036CO 0.00 0.08 -0.16 1.37 -1.51 0.00 0.00 179.97 179.76 2npu h LEU 2037N 0.13 0.35 -0.06 3.80 8.10 -0.02 0.87 115.31 128.48 2npu h LEU 2037Ca 0.32 -0.51 0.04 0.00 0.11 0.00 0.00 57.88 57.84 2npu h LEU 2037Cb 0.52 -0.10 -0.05 0.00 -0.44 0.00 0.00 40.66 40.59 2npu h LEU 2037CO -0.51 0.79 -0.23 0.22 -4.11 0.00 0.00 178.44 174.61 2npu h TYR 2038N -0.09 -0.60 -0.07 0.17 3.20 0.52 1.48 116.97 121.59 2npu h TYR 2038Ca 0.01 0.02 -0.10 0.00 3.14 0.00 0.00 58.73 61.81 2npu h TYR 2038Cb 0.71 0.27 0.00 0.00 1.54 0.00 0.00 36.73 39.26 2npu h TYR 2038CO 0.09 -0.31 -0.34 0.74 -1.64 0.00 0.00 178.16 176.70 2npu h PHE 2039N -0.32 0.48 -0.50 -3.82 0.04 0.12 -3.21 116.94 109.73 2npu h PHE 2039Ca 0.08 -0.21 0.00 0.00 2.80 0.00 0.00 57.97 60.64 2npu h PHE 2039Cb 0.44 -0.07 -0.02 0.00 2.20 0.00 0.00 35.95 38.49 2npu h PHE 2039CO -0.30 0.96 0.33 0.78 -0.60 0.00 0.00 178.31 179.48 2npu h GLY 2040N -0.13 0.71 -5.10 -1.45 0.00 0.97 -3.43 103.07 94.64 2npu h GLY 2040Ca -0.02 -0.27 -0.14 0.00 0.00 0.00 0.00 47.33 46.91 2npu h GLY 2040CO 0.07 0.26 -0.31 1.85 0.00 0.00 0.00 176.54 178.41 2npu s GLU 2041N -5.59 0.46 -0.71 4.80 2.56 0.51 -5.02 118.70 115.71 2npu s GLU 2041Ca -0.09 0.30 -0.05 0.00 0.00 0.00 0.00 54.97 55.13 2npu s GLU 2041Cb 0.17 0.22 -0.08 0.00 2.00 0.00 0.00 34.13 36.44 2npu s GLU 2041CO 0.75 -0.08 2.20 -2.13 -0.56 0.00 0.00 175.26 175.43 2npu n ARG 2042N 2.50 1.91 -3.42 4.30 3.00 -1.25 -3.62 116.66 120.08 2npu n ARG 2042Ca -0.15 -1.26 -0.26 0.00 -0.00 0.00 0.00 57.85 56.18 2npu n ARG 2042Cb 0.57 -2.30 -0.09 0.00 0.00 0.00 0.00 32.46 30.65 2npu n ARG 2042CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.63 177.72 2npu n ASN 2043N 3.80 2.09 0.33 6.15 4.13 -1.26 -4.90 115.26 125.60 2npu n ASN 2043Ca 0.41 -3.06 0.19 0.00 1.68 0.00 0.00 54.58 53.80 2npu n ASN 2043Cb 0.24 -0.66 1.04 0.00 -1.54 0.00 0.00 39.78 38.85 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 3.16 0.02 -0.90 2.41 2.07 -1.88 -0.88 116.25 120.25 2npu h VAL 2044Ca 0.16 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.87 2npu h VAL 2044Cb 0.77 0.85 -0.11 0.00 -1.52 0.00 0.00 31.29 31.28 2npu h VAL 2044CO 0.65 0.00 0.45 0.07 0.02 0.00 0.00 177.57 178.76 2npu h LYS 2045N 0.00 0.52 0.00 1.57 5.09 -1.96 -0.27 116.57 121.53 2npu h LYS 2045Ca 0.00 -0.03 0.03 0.00 0.09 0.00 0.00 60.65 60.74 2npu h LYS 2045Cb 0.30 -0.12 -0.04 0.00 0.10 0.00 0.00 32.23 32.47 2npu h LYS 2045CO -0.00 0.34 -0.26 0.78 -2.09 0.00 0.00 179.45 178.23 2npu h GLY 2046N 0.54 -0.39 0.27 0.07 0.00 -1.53 -0.44 103.07 101.58 2npu h GLY 2046Ca 0.53 0.31 0.04 0.00 0.00 0.00 0.00 47.33 48.21 2npu h GLY 2046CO -0.45 -0.21 -0.31 1.98 0.00 0.00 0.00 176.54 177.55 2npu h MET 2047N -0.40 -0.43 -1.00 4.80 1.85 -1.24 0.27 114.93 118.79 2npu h MET 2047Ca 0.06 0.03 0.19 0.00 -0.61 0.00 0.00 59.70 59.37 2npu h MET 2047Cb 0.48 0.10 -0.10 0.00 0.43 0.00 0.00 31.60 32.51 2npu h MET 2047CO -0.23 -0.28 0.61 0.74 -0.40 0.00 0.00 176.91 177.36 2npu h PHE 2048N -0.44 1.01 0.00 1.39 0.04 -1.03 1.10 116.94 119.01 2npu h PHE 2048Ca 0.07 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.87 2npu h PHE 2048Cb 0.55 -0.31 0.00 0.00 2.20 0.00 0.00 35.95 38.39 2npu h PHE 2048CO -0.36 0.24 0.00 0.93 -0.60 0.00 0.00 178.31 178.52 2npu h GLU 2049N 0.73 0.00 0.11 1.51 5.08 0.26 0.42 114.58 122.69 2npu h GLU 2049Ca 0.56 0.00 -0.29 0.00 -1.00 0.00 0.00 59.36 58.63 2npu h GLU 2049Cb 0.92 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.16 2npu h GLU 2049CO -0.35 0.00 -1.50 0.28 -1.00 0.00 0.00 179.01 176.44 2npu h VAL 2050N 0.00 0.95 0.11 3.13 2.07 0.44 -3.34 116.25 119.61 2npu h VAL 2050Ca 0.00 -2.37 -0.29 0.00 0.82 0.00 0.00 66.70 64.85 2npu h VAL 2050Cb 0.68 2.64 0.03 0.00 -1.52 0.00 0.00 31.29 33.12 2npu h VAL 2050CO 0.00 0.71 -1.23 -0.07 0.02 0.00 0.00 177.57 177.00 2npu h LEU 2051N -0.29 0.85 -0.94 2.57 3.38 0.21 -2.39 115.31 118.71 2npu h LEU 2051Ca -0.33 -0.78 0.14 0.00 0.09 0.00 0.00 57.88 57.00 2npu h LEU 2051Cb 1.78 -0.27 -0.15 0.00 0.09 0.00 0.00 40.66 42.11 2npu h LEU 2051CO 0.04 1.59 -0.40 -0.33 0.09 0.00 0.00 178.44 179.43 2npu h GLU 2052N 0.27 -0.03 -0.00 1.13 4.39 -0.32 1.79 114.58 121.82 2npu h GLU 2052Ca -0.18 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.51 2npu h GLU 2052Cb 1.90 0.01 0.00 0.00 -0.10 0.00 0.00 28.75 30.56 2npu h GLU 2052CO 0.23 -0.02 -0.06 -1.00 -1.16 0.00 0.00 179.01 177.01 2npu h PRO 2053N -0.03 0.05 -0.39 2.33 0.13 -1.68 -1.39 132.00 131.03 2npu h PRO 2053Ca 0.32 -0.05 0.08 0.00 -0.87 0.00 0.00 66.00 65.48 2npu h PRO 2053Cb 0.58 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.63 2npu h PRO 2053CO -0.94 0.79 -0.30 -0.07 -0.23 0.00 0.00 178.00 177.24 2npu h LEU 2054N -0.68 -1.00 0.27 1.56 4.07 -0.72 1.72 115.31 120.53 2npu h LEU 2054Ca -0.01 0.18 -0.01 0.00 0.08 0.00 0.00 57.88 58.12 2npu h LEU 2054Cb 0.80 0.48 0.00 0.00 1.08 0.00 0.00 40.66 43.02 2npu h LEU 2054CO 0.01 -0.31 -0.13 0.45 -1.08 0.00 0.00 178.44 177.39 2npu h HIS 2055N -0.24 -0.33 -0.35 1.13 3.86 0.26 -1.77 115.15 117.71 2npu h HIS 2055Ca 0.18 -0.01 0.07 0.00 -1.16 0.00 0.00 60.37 59.45 2npu h HIS 2055Cb 0.52 0.11 -0.08 0.00 1.06 0.00 0.00 27.41 29.02 2npu h HIS 2055CO -0.51 -0.18 -0.16 0.00 0.86 0.00 0.00 177.93 177.94 2npu h ALA 2056N 0.32 0.11 -0.97 2.45 0.00 -0.16 0.16 119.26 121.17 2npu h ALA 2056Ca -0.04 0.13 0.21 0.00 0.00 0.00 0.00 54.91 55.21 2npu h ALA 2056Cb 0.31 0.40 -0.09 0.00 0.00 0.00 0.00 17.79 18.40 2npu h ALA 2056CO 0.06 -0.54 0.62 1.98 0.00 0.00 0.00 179.25 181.37 2npu h MET 2057N -0.10 0.55 -0.09 0.00 -1.53 0.28 0.47 114.93 114.52 2npu h MET 2057Ca 0.18 -0.03 -0.11 0.00 -3.44 0.00 0.00 59.70 56.30 2npu h MET 2057Cb 0.37 -0.12 -0.01 0.00 -0.55 0.00 0.00 31.60 31.28 2npu h MET 2057CO -0.41 0.37 -0.43 0.52 0.14 0.00 0.00 176.91 177.09 2npu h MET 2058N 0.57 0.20 0.12 0.39 2.86 0.17 1.72 114.93 120.96 2npu h MET 2058Ca 0.54 -0.10 -0.01 0.00 -2.06 0.00 0.00 59.70 58.08 2npu h MET 2058Cb 1.10 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.76 2npu h MET 2058CO -0.29 0.59 -0.06 0.93 1.06 0.00 0.00 176.91 179.15 2npu h GLU 2059N 0.16 -0.16 0.00 1.72 5.08 0.10 -3.28 114.58 118.20 2npu h GLU 2059Ca 0.01 0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.38 2npu h GLU 2059Cb 0.83 0.04 -0.00 0.00 0.50 0.00 0.00 28.75 30.11 2npu h GLU 2059CO 0.06 -0.11 -0.04 0.07 -1.00 0.00 0.00 179.01 178.00 2npu h ARG 2060N -0.69 0.00 -3.19 2.33 0.11 -0.78 -3.34 114.38 108.83 2npu h ARG 2060Ca -0.02 0.00 -0.65 0.00 0.10 0.00 0.00 59.98 59.41 2npu h ARG 2060Cb 0.13 0.00 -0.39 0.00 1.11 0.00 0.00 29.97 30.82 2npu h ARG 2060CO 0.03 0.04 -0.38 0.20 0.10 0.00 0.00 179.97 179.96 2npu s GLY 2061N -4.20 2.99 0.00 0.08 0.00 0.59 -5.04 107.32 101.73 2npu s GLY 2061Ca 0.02 -3.83 0.00 0.00 0.00 0.00 0.00 44.72 40.90 2npu s GLY 2061CO 0.57 1.12 0.00 -1.55 0.00 0.00 0.00 173.10 173.25 2npu n PRO 2062N 2.14 0.73 0.00 2.90 -0.04 -1.24 -4.05 135.00 135.44 2npu n PRO 2062Ca 0.20 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.66 2npu n PRO 2062Cb 0.36 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 2npu n PRO 2062CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 2npu n GLN 2063N -0.22 0.00 -3.65 0.54 7.27 -1.26 -5.05 117.38 115.01 2npu n GLN 2063Ca 0.00 0.00 -0.07 0.00 0.07 0.00 0.00 57.00 57.00 2npu n GLN 2063Cb 0.00 0.00 -0.02 0.00 2.41 0.00 0.00 30.24 32.63 2npu n GLN 2063CO 0.00 0.00 0.00 -0.08 0.07 0.00 0.00 177.06 177.05 2npu s THR 2064N -0.41 0.00 0.56 1.69 -1.32 -1.26 -4.98 115.64 109.93 2npu s THR 2064Ca 0.00 -0.44 0.27 0.00 -1.21 0.00 0.00 61.69 60.31 2npu s THR 2064Cb 0.00 -1.55 0.39 0.00 -1.51 0.00 0.00 72.50 69.83 2npu s THR 2064CO 0.00 0.00 1.99 -0.07 -2.21 0.00 0.00 174.62 174.33 2npu h LEU 2065N 2.00 0.00 -0.54 9.08 3.38 -2.02 0.83 115.31 128.04 2npu h LEU 2065Ca -0.24 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.57 2npu h LEU 2065Cb 1.25 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.00 2npu h LEU 2065CO 0.29 0.00 -0.55 0.50 0.09 0.00 0.00 178.44 178.77 2npu h LYS 2066N 0.00 0.52 0.00 1.13 3.64 -2.03 -2.90 116.57 116.92 2npu h LYS 2066Ca 0.21 -0.33 0.00 0.00 -1.27 0.00 0.00 60.65 59.26 2npu h LYS 2066Cb 0.95 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 2npu h LYS 2066CO -0.00 0.93 -0.55 0.93 -2.27 0.00 0.00 179.45 178.49 2npu h GLU 2067N 0.40 0.00 -0.37 1.90 4.39 -0.25 -3.29 114.58 117.35 2npu h GLU 2067Ca 0.01 0.00 0.11 0.00 0.34 0.00 0.00 59.36 59.81 2npu h GLU 2067Cb 1.09 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.72 2npu h GLU 2067CO 0.10 0.00 0.37 1.15 -1.16 0.00 0.00 179.01 179.47 2npu h THR 2068N 0.00 0.46 -0.34 1.13 2.02 0.57 0.30 112.91 117.06 2npu h THR 2068Ca 0.00 0.00 -0.15 0.00 0.77 0.00 0.00 66.41 67.03 2npu h THR 2068Cb 0.95 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 68.07 2npu h THR 2068CO 0.00 0.00 -0.38 -1.28 0.37 0.00 0.00 175.52 174.23 2npu h SER 2069N 0.00 0.85 -0.19 4.18 0.87 -1.67 0.41 113.55 118.01 2npu h SER 2069Ca 0.18 -0.38 -0.01 0.00 -1.23 0.00 0.00 61.79 60.34 2npu h SER 2069Cb 0.91 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 62.62 2npu h SER 2069CO -0.00 1.13 0.06 0.15 -0.53 0.00 0.00 176.83 177.64 2npu h PHE 2070N 0.66 0.30 0.00 2.24 3.04 -0.62 1.46 116.94 124.01 2npu h PHE 2070Ca 0.06 -0.03 -0.08 0.00 3.98 0.00 0.00 57.97 61.89 2npu h PHE 2070Cb 0.94 -0.09 -0.01 0.00 2.56 0.00 0.00 35.95 39.36 2npu h PHE 2070CO 0.05 0.38 -0.40 -0.97 -2.02 0.00 0.00 178.31 175.35 2npu h ASN 2071N 0.13 0.00 0.05 0.41 -1.24 -1.43 -2.83 115.58 110.67 2npu h ASN 2071Ca 0.06 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 57.07 2npu h ASN 2071Cb 0.22 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.27 2npu h ASN 2071CO -0.00 0.40 -0.02 1.56 -1.29 0.00 0.00 177.43 178.08 2npu h GLN 2072N 0.00 -0.06 -0.85 6.67 4.20 -0.47 1.52 115.11 126.12 2npu h GLN 2072Ca -0.00 0.00 0.15 0.00 0.06 0.00 0.00 58.65 58.86 2npu h GLN 2072Cb 0.79 0.01 -0.15 0.00 0.30 0.00 0.00 27.48 28.43 2npu h GLN 2072CO 0.05 0.48 -0.30 0.00 -0.67 0.00 0.00 178.83 178.39 2npu h ALA 2073N -0.36 0.32 0.00 3.87 0.00 0.20 0.42 119.26 123.72 2npu h ALA 2073Ca -0.01 0.28 0.00 0.00 0.00 0.00 0.00 54.91 55.19 2npu h ALA 2073Cb 0.57 0.80 0.00 0.00 0.00 0.00 0.00 17.79 19.16 2npu h ALA 2073CO 0.01 -0.53 -0.88 0.66 0.00 0.00 0.00 179.25 178.51 2npu n TYR 2074N -5.51 0.44 -0.32 0.00 4.01 -1.07 -4.26 117.16 110.45 2npu n TYR 2074Ca 0.10 0.13 0.21 0.00 -0.16 0.00 0.00 57.90 58.18 2npu n TYR 2074Cb 0.41 -0.57 0.40 0.00 -0.31 0.00 0.00 39.34 39.26 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 1.34 -1.06 0.07 2.72 0.00 0.52 0.18 105.19 108.95 2npu n GLY 2075Ca 0.02 0.87 -0.13 0.00 0.00 0.00 0.00 46.02 46.78 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 -0.01 -0.11 1.61 1.12 -1.73 -2.84 114.38 112.42 2npu h ARG 2076Ca 0.67 0.00 0.05 0.00 -1.11 0.00 0.00 59.98 59.59 2npu h ARG 2076Cb 1.59 0.00 -0.06 0.00 -0.01 0.00 0.00 29.97 31.49 2npu h ARG 2076CO -0.83 0.83 -0.31 -0.44 -3.11 0.00 0.00 179.97 176.10 2npu h ASP 2077N -0.89 -0.97 -0.96 -3.80 5.19 -0.65 0.19 116.42 114.54 2npu h ASP 2077Ca -0.00 0.14 0.17 0.00 -0.62 0.00 0.00 57.03 56.72 2npu h ASP 2077Cb 0.84 0.41 -0.09 0.00 0.18 0.00 0.00 39.33 40.67 2npu h ASP 2077CO 0.00 -0.36 0.61 -0.07 -3.12 0.00 0.00 179.24 176.30 2npu h LEU 2078N -0.40 0.69 -0.23 1.55 3.38 0.17 0.11 115.31 120.57 2npu h LEU 2078Ca 0.09 0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.12 2npu h LEU 2078Cb 0.54 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.21 2npu h LEU 2078CO -0.34 0.29 0.13 -0.03 0.09 0.00 0.00 178.44 178.59 2npu h MET 2079N 0.70 0.32 0.38 1.13 4.05 -0.47 0.16 114.93 121.20 2npu h MET 2079Ca 0.52 -0.04 -0.02 0.00 -0.28 0.00 0.00 59.70 59.88 2npu h MET 2079Cb 0.87 -0.06 0.00 0.00 -0.80 0.00 0.00 31.60 31.61 2npu h MET 2079CO -0.28 0.28 -0.18 1.49 0.23 0.00 0.00 176.91 178.45 2npu h GLU 2080N 0.27 -0.50 -0.98 0.39 4.81 0.10 -0.62 114.58 118.06 2npu h GLU 2080Ca 0.08 0.03 0.14 0.00 -0.13 0.00 0.00 59.36 59.49 2npu h GLU 2080Cb 0.05 0.11 -0.09 0.00 0.63 0.00 0.00 28.75 29.46 2npu h GLU 2080CO -0.01 -0.26 0.62 0.00 -0.73 0.00 0.00 179.01 178.63 2npu h ALA 2081N -0.08 1.64 -0.79 2.92 0.00 -0.83 0.20 119.26 122.32 2npu h ALA 2081Ca -0.05 0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 2npu h ALA 2081Cb 0.47 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.07 2npu h ALA 2081CO 0.09 0.08 0.32 0.37 0.00 0.00 0.00 179.25 180.11 2npu h GLN 2082N 0.87 1.18 -0.70 0.00 4.15 -0.32 0.08 115.11 120.36 2npu h GLN 2082Ca 0.51 -0.21 -0.05 0.00 0.77 0.00 0.00 58.65 59.67 2npu h GLN 2082Cb 0.66 -0.19 -0.03 0.00 0.21 0.00 0.00 27.48 28.12 2npu h GLN 2082CO -0.28 0.94 0.22 1.49 -1.93 0.00 0.00 178.83 179.27 2npu h GLU 2083N 1.15 1.07 -0.21 1.69 4.81 0.93 -1.51 114.58 122.51 2npu h GLU 2083Ca 0.27 -0.22 -0.11 0.00 -0.13 0.00 0.00 59.36 59.17 2npu h GLU 2083Cb 0.20 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.41 2npu h GLU 2083CO -0.02 0.91 -0.35 -1.49 -0.73 0.00 0.00 179.01 177.32 2npu h TRP 2084N 1.03 0.52 0.51 0.92 4.06 -0.63 -1.04 115.95 121.32 2npu h TRP 2084Ca 0.23 -0.13 -0.02 0.00 2.06 0.00 0.00 58.89 61.02 2npu h TRP 2084Cb 0.28 -0.12 -0.01 0.00 -1.00 0.00 0.00 29.16 28.32 2npu h TRP 2084CO 0.02 0.75 -0.33 0.00 -3.56 0.00 0.00 178.44 175.32 2npu h ARG 2086N -0.80 0.92 -0.26 0.00 -0.00 -1.18 0.42 114.38 113.46 2npu h ARG 2086Ca -0.06 -0.06 0.04 0.00 -0.50 0.00 0.00 59.98 59.41 2npu h ARG 2086Cb 0.66 -0.21 -0.04 0.00 0.00 0.00 0.00 29.97 30.39 2npu h ARG 2086CO 0.05 0.61 0.03 0.87 0.00 0.00 0.00 179.97 181.53 2npu h LYS 2087N 0.94 0.12 -0.14 0.04 1.57 -0.51 0.27 116.57 118.86 2npu h LYS 2087Ca 0.34 -0.01 -0.08 0.00 -1.87 0.00 0.00 60.65 59.04 2npu h LYS 2087Cb 0.16 -0.03 -0.00 0.00 0.08 0.00 0.00 32.23 32.44 2npu h LYS 2087CO -0.12 0.08 -0.21 -0.92 -0.57 0.00 0.00 179.45 177.72 2npu h TYR 2088N 0.13 0.49 -0.39 -1.35 5.03 -0.03 1.63 116.97 122.47 2npu h TYR 2088Ca 0.12 -0.16 0.10 0.00 2.58 0.00 0.00 58.73 61.37 2npu h TYR 2088Cb 0.14 -0.10 -0.02 0.00 1.55 0.00 0.00 36.73 38.31 2npu h TYR 2088CO -0.18 0.83 0.28 0.52 -1.32 0.00 0.00 178.16 178.29 2npu h MET 2089N 0.01 0.06 0.00 1.82 2.86 0.11 1.63 114.93 121.42 2npu h MET 2089Ca 0.01 -0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.56 2npu h MET 2089Cb 0.77 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.41 2npu h MET 2089CO 0.05 0.04 -1.06 1.17 1.06 0.00 0.00 176.91 178.17 2npu n LYS 2090N -4.44 0.51 0.17 1.72 0.00 0.92 -4.70 118.16 112.35 2npu n LYS 2090Ca 0.06 0.39 -0.07 0.00 0.00 0.00 0.00 58.31 58.68 2npu n LYS 2090Cb 0.43 -1.58 -0.04 0.00 0.00 0.00 0.00 35.03 33.84 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 -0.41 -0.32 3.14 0.87 0.25 -3.50 113.55 112.58 2npu h SER 2091Ca -0.14 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.43 2npu h SER 2091Cb 0.94 0.11 0.00 0.00 -0.44 0.00 0.00 62.40 63.01 2npu h SER 2091CO -0.09 -0.12 0.00 0.61 -0.53 0.00 0.00 176.83 176.70 2npu n GLY 2092N 0.16 0.12 3.31 5.77 0.00 0.56 -4.98 105.19 110.12 2npu n GLY 2092Ca -0.06 -0.63 -0.09 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.06 -0.45 0.26 1.61 3.84 -1.26 -5.03 114.94 113.85 2npu s ASN 2093Ca 0.00 1.00 -0.04 0.00 0.21 0.00 0.00 52.86 54.03 2npu s ASN 2093Cb 0.00 1.12 0.32 0.00 -0.55 0.00 0.00 41.25 42.14 2npu s ASN 2093CO 0.00 -0.21 1.88 1.62 -2.79 0.00 0.00 177.10 177.59 2npu h VAL 2094N 5.80 1.24 -0.44 -5.21 3.04 -1.97 -1.05 116.25 117.66 2npu h VAL 2094Ca -0.26 -0.61 0.09 0.00 -1.01 0.00 0.00 66.70 64.90 2npu h VAL 2094Cb 1.15 0.18 -0.09 0.00 -2.01 0.00 0.00 31.29 30.52 2npu h VAL 2094CO 0.20 0.27 -0.20 0.50 -1.01 0.00 0.00 177.57 177.33 2npu h LYS 2095N 1.12 -0.11 -0.50 4.17 3.64 -1.98 1.67 116.57 124.58 2npu h LYS 2095Ca 0.28 0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.61 2npu h LYS 2095Cb 0.05 0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.87 2npu h LYS 2095CO -0.04 -0.07 0.10 0.22 -2.27 0.00 0.00 179.45 177.38 2npu h ASP 2096N -0.11 0.78 -0.39 4.20 1.82 -1.82 -1.46 116.42 119.44 2npu h ASP 2096Ca 0.21 -0.25 0.03 0.00 -0.39 0.00 0.00 57.03 56.63 2npu h ASP 2096Cb 0.44 -0.21 -0.03 0.00 0.68 0.00 0.00 39.33 40.21 2npu h ASP 2096CO -0.51 0.83 0.20 0.25 -1.61 0.00 0.00 179.24 178.39 2npu h LEU 2097N 0.70 0.29 -0.55 2.28 5.85 0.36 -1.22 115.31 123.02 2npu h LEU 2097Ca 0.15 0.02 0.04 0.00 0.84 0.00 0.00 57.88 58.93 2npu h LEU 2097Cb 0.37 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.32 2npu h LEU 2097CO 0.01 0.21 0.30 0.74 -0.34 0.00 0.00 178.44 179.36 2npu h THR 2098N 0.40 1.00 -0.37 1.05 2.02 0.26 0.42 112.91 117.70 2npu h THR 2098Ca 0.16 -0.20 0.05 0.00 0.77 0.00 0.00 66.41 67.19 2npu h THR 2098Cb 0.06 0.35 -0.05 0.00 -1.74 0.00 0.00 68.15 66.78 2npu h THR 2098CO -0.11 0.11 0.08 1.56 0.37 0.00 0.00 175.52 177.53 2npu h GLN 2099N 0.59 0.20 -0.29 6.66 4.20 -0.58 0.30 115.11 126.19 2npu h GLN 2099Ca 0.24 -0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.93 2npu h GLN 2099Cb 0.10 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 27.82 2npu h GLN 2099CO -0.14 0.13 0.19 0.00 -0.67 0.00 0.00 178.83 178.34 2npu h ALA 2100N 1.27 0.37 -0.26 3.87 0.00 -0.61 -0.02 119.26 123.88 2npu h ALA 2100Ca 0.18 -0.03 0.05 0.00 0.00 0.00 0.00 54.91 55.11 2npu h ALA 2100Cb 0.20 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 2npu h ALA 2100CO -0.23 -0.15 0.18 -1.49 0.00 0.00 0.00 179.25 177.57 2npu h TRP 2101N 0.39 0.12 -0.02 0.00 4.06 -0.11 -0.67 115.95 119.73 2npu h TRP 2101Ca 0.11 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.06 2npu h TRP 2101Cb -0.02 -0.04 -0.00 0.00 -1.00 0.00 0.00 29.16 28.10 2npu h TRP 2101CO -0.05 0.07 0.00 0.22 -3.56 0.00 0.00 178.44 175.12 2npu h ASP 2102N 0.13 0.03 -0.07 -3.49 1.82 0.14 -0.35 116.42 114.63 2npu h ASP 2102Ca 0.12 -0.30 0.04 0.00 -0.39 0.00 0.00 57.03 56.49 2npu h ASP 2102Cb 0.32 -0.01 -0.05 0.00 0.68 0.00 0.00 39.33 40.27 2npu h ASP 2102CO -0.02 0.33 -0.20 -0.07 -1.61 0.00 0.00 179.24 177.67 2npu h LEU 2103N -0.26 -0.60 0.11 2.28 4.07 0.20 -0.78 115.31 120.33 2npu h LEU 2103Ca 0.01 0.09 0.02 0.00 0.08 0.00 0.00 57.88 58.08 2npu h LEU 2103Cb 0.31 0.26 -0.04 0.00 1.08 0.00 0.00 40.66 42.27 2npu h LEU 2103CO 0.00 -0.26 -0.34 1.88 -1.08 0.00 0.00 178.44 178.65 2npu h TYR 2104N -0.29 -0.93 -1.04 1.13 0.05 -1.18 -1.02 116.97 113.70 2npu h TYR 2104Ca 0.08 0.02 0.27 0.00 0.05 0.00 0.00 58.73 59.15 2npu h TYR 2104Cb 0.40 0.39 -0.10 0.00 1.01 0.00 0.00 36.73 38.43 2npu h TYR 2104CO -0.28 -0.44 0.66 -0.92 -1.05 0.00 0.00 178.16 176.13 2npu h TYR 2105N -0.56 0.71 0.06 4.88 5.03 -0.68 1.73 116.97 128.15 2npu h TYR 2105Ca 0.03 0.02 -0.00 0.00 2.58 0.00 0.00 58.73 61.36 2npu h TYR 2105Cb 0.59 -0.21 0.00 0.00 1.55 0.00 0.00 36.73 38.67 2npu h TYR 2105CO -0.31 0.06 -0.03 1.25 -1.32 0.00 0.00 178.16 177.81 2npu h HIS 2106N 0.42 -0.08 -0.02 -3.82 2.76 0.14 1.14 115.15 115.69 2npu h HIS 2106Ca 0.61 -0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.76 2npu h HIS 2106Cb 1.48 0.03 -0.00 0.00 1.55 0.00 0.00 27.41 30.47 2npu h HIS 2106CO -0.00 0.06 -0.03 -0.39 -1.30 0.00 0.00 177.93 176.27 2npu h VAL 2107N -0.21 1.41 -0.02 5.26 -1.51 0.04 -0.70 116.25 120.51 2npu h VAL 2107Ca -0.01 -1.26 0.01 0.00 -1.23 0.00 0.00 66.70 64.21 2npu h VAL 2107Cb 0.18 2.21 -0.00 0.00 -2.13 0.00 0.00 31.29 31.55 2npu h VAL 2107CO 0.01 0.33 0.02 -0.26 -1.23 0.00 0.00 177.57 176.44 2npu h PHE 2108N -0.44 0.00 0.06 5.19 -1.00 0.25 -0.86 116.94 120.13 2npu h PHE 2108Ca 0.00 0.00 -0.28 0.00 2.81 0.00 0.00 57.97 60.50 2npu h PHE 2108Cb 0.56 0.00 0.02 0.00 3.61 0.00 0.00 35.95 40.14 2npu h PHE 2108CO 0.11 0.00 -1.14 -0.09 -1.61 0.00 0.00 178.31 175.57 2npu h ARG 2109N 0.00 0.66 0.12 1.51 9.65 0.15 -3.22 114.38 123.25 2npu h ARG 2109Ca 0.01 -0.79 -0.01 0.00 -1.10 0.00 0.00 59.98 58.10 2npu h ARG 2109Cb 0.04 0.24 0.00 0.00 -1.39 0.00 0.00 29.97 28.87 2npu h ARG 2109CO -0.00 1.35 -0.06 -0.09 2.80 0.00 0.00 179.97 183.97 2npu h ARG 2110N 0.34 -0.16 -1.01 0.20 9.65 -0.15 1.34 114.38 124.59 2npu h ARG 2110Ca -0.16 0.01 0.29 0.00 -1.10 0.00 0.00 59.98 59.03 2npu h ARG 2110Cb 1.80 0.04 -0.14 0.00 -1.39 0.00 0.00 29.97 30.28 2npu h ARG 2110CO 0.22 -0.04 0.59 -0.84 2.80 0.00 0.00 179.97 182.70 2npu h ILE 2111N -0.25 0.39 0.00 1.20 3.07 -1.29 -1.32 117.51 119.32 2npu h ILE 2111Ca -0.02 -0.14 -0.03 0.00 1.55 0.00 0.00 64.86 66.22 2npu h ILE 2111Cb 0.20 -0.07 -0.00 0.00 -0.27 0.00 0.00 36.82 36.68 2npu h ILE 2111CO 0.03 0.08 -0.19 0.77 -1.05 0.00 0.00 178.15 177.78 2npu h SER 2112N 0.42 0.00 -0.36 2.16 4.64 -1.43 -3.45 113.55 115.53 2npu h SER 2112Ca 0.70 -0.56 -0.81 0.00 -0.47 0.00 0.00 61.79 60.66 2npu h SER 2112Cb 1.52 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.59 2npu h SER 2112CO -0.55 0.89 1.11 0.29 -0.87 0.00 0.00 176.83 177.70 2npu n LYS 2113N -4.64 0.02 0.00 4.77 4.76 0.46 -5.11 118.16 118.41 2npu n LYS 2113Ca -0.09 0.01 0.14 0.00 -2.87 0.00 0.00 58.31 55.49 2npu n LYS 2113Cb 0.34 -1.52 0.84 0.00 -1.84 0.00 0.00 35.03 32.86 2npu n LYS 2113CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03