#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu n GLU 2015N 0.00 1.58 0.00 0.03 1.02 -1.26 -4.79 120.64 117.21 2npu n GLU 2015Ca 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 57.16 57.09 2npu n GLU 2015Cb 0.00 -1.24 0.00 0.00 -0.02 0.00 0.00 31.44 30.18 2npu n GLU 2015CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 2npu n LEU 2016N -1.59 0.00 -0.07 -4.62 -0.00 -1.26 -2.31 117.00 107.15 2npu n LEU 2016Ca 0.01 0.00 0.20 0.00 -0.00 0.00 0.00 56.01 56.21 2npu n LEU 2016Cb 0.28 0.00 0.64 0.00 -0.00 0.00 0.00 43.42 44.34 2npu n LEU 2016CO 0.30 -0.31 1.20 -0.29 -0.00 0.00 0.00 177.39 178.29 2npu h ILE 2017N 0.00 0.73 -1.60 1.96 2.10 -2.07 -3.42 117.51 115.21 2npu h ILE 2017Ca 0.00 -0.04 -0.71 0.00 1.08 0.00 0.00 64.86 65.19 2npu h ILE 2017Cb 0.00 0.60 0.04 0.00 -1.09 0.00 0.00 36.82 36.37 2npu h ILE 2017CO 0.00 0.02 0.62 -1.14 -1.08 0.00 0.00 178.15 176.57 2npu n ARG 2018N -4.40 1.10 -1.51 2.19 3.00 -0.98 -4.74 116.66 111.33 2npu n ARG 2018Ca 0.12 0.40 -0.59 0.00 -0.00 0.00 0.00 57.85 57.78 2npu n ARG 2018Cb 0.62 -2.05 -0.08 0.00 0.00 0.00 0.00 32.46 30.95 2npu n ARG 2018CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 2npu n VAL 2019N 3.31 0.00 0.10 5.15 0.31 -1.26 -4.83 118.33 121.11 2npu n VAL 2019Ca 0.22 -0.00 -0.05 0.00 -0.01 0.00 0.00 64.34 64.50 2npu n VAL 2019Cb 0.16 -0.07 0.05 0.00 -0.91 0.00 0.00 33.84 33.07 2npu n VAL 2019CO 0.00 0.00 0.00 1.55 -1.32 0.00 0.00 176.83 177.06 2npu h PRO 2020N 3.15 0.09 -3.59 5.55 0.13 -1.86 -3.38 132.00 132.08 2npu h PRO 2020Ca -0.51 -0.09 -0.72 0.00 -0.87 0.00 0.00 66.00 63.81 2npu h PRO 2020Cb 1.42 0.02 -0.33 0.00 0.13 0.00 0.00 31.00 32.25 2npu h PRO 2020CO 0.67 0.82 -0.19 0.96 -0.23 0.00 0.00 178.00 180.02 2npu s ILE 2021N -3.33 4.33 -0.14 -3.56 -0.00 -1.26 -4.93 121.20 112.31 2npu s ILE 2021Ca -0.02 -2.99 -0.34 0.00 -0.00 0.00 0.00 60.65 57.30 2npu s ILE 2021Cb 0.11 -3.75 0.13 0.00 -0.00 0.00 0.00 42.46 38.96 2npu s ILE 2021CO 0.80 -0.95 1.24 -0.22 -0.00 0.00 0.00 174.94 175.81 2npu s LEU 2022N -0.23 -0.11 -0.02 0.37 1.98 -1.26 -5.02 118.68 114.40 2npu s LEU 2022Ca 0.19 -0.04 -0.24 0.00 -2.89 0.00 0.00 54.13 51.15 2npu s LEU 2022Cb -0.16 1.36 -0.18 0.00 0.66 0.00 0.00 46.19 47.87 2npu s LEU 2022CO -0.06 -0.24 1.17 -0.50 -1.89 0.00 0.00 176.35 174.84 2npu h TRP 2023N 2.00 -0.17 -0.63 5.38 4.06 -1.94 -2.63 115.95 122.02 2npu h TRP 2023Ca -0.15 -0.00 0.18 0.00 2.06 0.00 0.00 58.89 60.98 2npu h TRP 2023Cb 1.17 0.06 -0.03 0.00 -1.00 0.00 0.00 29.16 29.36 2npu h TRP 2023CO 0.30 0.25 0.80 0.45 -3.56 0.00 0.00 178.44 176.67 2npu h HIS 2024N -0.65 0.00 -0.28 0.49 3.86 -1.96 1.81 115.15 118.42 2npu h HIS 2024Ca -0.02 0.00 -0.13 0.00 -1.16 0.00 0.00 60.37 59.06 2npu h HIS 2024Cb 0.49 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.95 2npu h HIS 2024CO 0.07 0.00 -0.36 1.49 0.86 0.00 0.00 177.93 179.99 2npu h GLU 2025N 0.00 0.62 -0.01 2.45 4.57 -1.67 -1.47 114.58 119.06 2npu h GLU 2025Ca 0.30 -0.30 -0.16 0.00 -1.18 0.00 0.00 59.36 58.03 2npu h GLU 2025Cb 1.90 -0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 30.47 2npu h GLU 2025CO -0.00 0.89 -0.71 0.00 -1.18 0.00 0.00 179.01 178.00 2npu h MET 2026N 0.52 0.09 0.08 1.92 -0.00 0.28 -1.62 114.93 116.20 2npu h MET 2026Ca 0.05 -0.07 -0.00 0.00 -0.00 0.00 0.00 59.70 59.67 2npu h MET 2026Cb 0.86 0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.48 2npu h MET 2026CO 0.07 0.76 -0.04 -1.49 -0.00 0.00 0.00 176.91 176.22 2npu h TRP 2027N 0.06 -0.11 0.51 -0.10 4.06 -1.20 1.44 115.95 120.60 2npu h TRP 2027Ca -0.01 -0.00 -0.01 0.00 2.06 0.00 0.00 58.89 60.92 2npu h TRP 2027Cb 1.26 0.03 -0.02 0.00 -1.00 0.00 0.00 29.16 29.44 2npu h TRP 2027CO 0.01 0.30 -0.42 0.45 -3.56 0.00 0.00 178.44 175.23 2npu h HIS 2028N -0.55 -1.12 -0.60 0.49 3.86 -1.28 0.26 115.15 116.21 2npu h HIS 2028Ca -0.01 0.00 -0.04 0.00 -1.16 0.00 0.00 60.37 59.16 2npu h HIS 2028Cb 0.46 0.42 -0.03 0.00 1.06 0.00 0.00 27.41 29.32 2npu h HIS 2028CO 0.06 -0.59 0.21 1.05 0.86 0.00 0.00 177.93 179.53 2npu h GLU 2029N -0.91 0.89 0.40 2.45 -0.00 -1.34 0.89 114.58 116.96 2npu h GLU 2029Ca -0.05 -0.16 -0.02 0.00 -0.00 0.00 0.00 59.36 59.13 2npu h GLU 2029Cb 0.78 -0.15 -0.00 0.00 -0.00 0.00 0.00 28.75 29.38 2npu h GLU 2029CO -0.01 0.75 -0.25 0.78 -0.00 0.00 0.00 179.01 180.28 2npu h GLY 2030N 0.99 -0.84 1.74 1.06 0.00 0.25 -1.58 103.07 104.69 2npu h GLY 2030Ca 0.20 0.35 0.03 0.00 0.00 0.00 0.00 47.33 47.91 2npu h GLY 2030CO -0.01 -0.29 0.11 1.41 0.00 0.00 0.00 176.54 177.76 2npu h LEU 2031N -0.61 0.05 -0.04 3.11 3.38 -0.46 -0.06 115.31 120.68 2npu h LEU 2031Ca -0.05 -0.00 0.03 0.00 0.09 0.00 0.00 57.88 57.95 2npu h LEU 2031Cb 0.49 -0.01 -0.05 0.00 0.09 0.00 0.00 40.66 41.19 2npu h LEU 2031CO 0.05 0.03 -0.24 -0.33 0.09 0.00 0.00 178.44 178.04 2npu h GLU 2032N 0.06 -0.34 -0.03 1.13 4.39 -0.36 1.93 114.58 121.34 2npu h GLU 2032Ca 0.07 0.02 -0.02 0.00 0.34 0.00 0.00 59.36 59.77 2npu h GLU 2032Cb 0.21 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.93 2npu h GLU 2032CO -0.01 -0.23 -0.08 1.49 -1.16 0.00 0.00 179.01 179.03 2npu h GLU 2033N -0.36 0.11 -0.38 2.33 4.81 -0.58 -1.22 114.58 119.29 2npu h GLU 2033Ca 0.07 -0.07 0.06 0.00 -0.13 0.00 0.00 59.36 59.29 2npu h GLU 2033Cb 0.46 0.01 -0.06 0.00 0.63 0.00 0.00 28.75 29.79 2npu h GLU 2033CO -0.24 0.67 0.04 0.00 -0.73 0.00 0.00 179.01 178.74 2npu h ALA 2034N 0.44 0.38 -0.69 2.92 0.00 -0.84 0.12 119.26 121.58 2npu h ALA 2034Ca -0.00 0.09 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 2npu h ALA 2034Cb 0.67 0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.57 2npu h ALA 2034CO 0.02 -0.36 0.43 0.66 0.00 0.00 0.00 179.25 179.99 2npu h SER 2035N 0.15 0.82 -0.30 0.00 4.64 0.30 -1.12 113.55 118.05 2npu h SER 2035Ca 0.19 -0.05 0.01 0.00 -0.47 0.00 0.00 61.79 61.46 2npu h SER 2035Cb 0.24 -0.21 -0.01 0.00 -0.31 0.00 0.00 62.40 62.11 2npu h SER 2035CO -0.28 0.63 0.20 -0.09 -0.87 0.00 0.00 176.83 176.42 2npu h ARG 2036N 0.94 0.38 -0.26 4.77 2.43 0.07 1.50 114.38 124.22 2npu h ARG 2036Ca 0.25 -0.02 -0.13 0.00 -0.81 0.00 0.00 59.98 59.26 2npu h ARG 2036Cb -0.05 -0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 29.41 2npu h ARG 2036CO -0.05 0.25 -0.36 -0.07 -1.51 0.00 0.00 179.97 178.24 2npu h LEU 2037N 0.39 0.76 0.11 3.80 3.38 0.30 1.14 115.31 125.19 2npu h LEU 2037Ca 0.11 -0.51 -0.01 0.00 0.09 0.00 0.00 57.88 57.57 2npu h LEU 2037Cb -0.02 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.51 2npu h LEU 2037CO -0.02 1.12 -0.06 0.22 0.09 0.00 0.00 178.44 179.79 2npu h TYR 2038N 0.43 -0.14 -0.06 1.13 3.20 -0.17 0.89 116.97 122.25 2npu h TYR 2038Ca 0.03 -0.00 -0.02 0.00 3.14 0.00 0.00 58.73 61.87 2npu h TYR 2038Cb 0.94 0.05 -0.00 0.00 1.54 0.00 0.00 36.73 39.26 2npu h TYR 2038CO 0.08 0.29 -0.06 0.74 -1.64 0.00 0.00 178.16 177.57 2npu h PHE 2039N -0.93 0.17 0.47 -3.82 0.04 0.20 -3.36 116.94 109.71 2npu h PHE 2039Ca -0.02 -0.05 -0.02 0.00 2.80 0.00 0.00 57.97 60.68 2npu h PHE 2039Cb 0.50 -0.04 0.00 0.00 2.20 0.00 0.00 35.95 38.62 2npu h PHE 2039CO 0.10 0.59 -0.23 0.78 -0.60 0.00 0.00 178.31 178.95 2npu h GLY 2040N -0.30 -0.66 0.00 -1.45 0.00 0.12 -3.47 103.07 97.31 2npu h GLY 2040Ca 0.01 0.24 0.00 0.00 0.00 0.00 0.00 47.33 47.58 2npu h GLY 2040CO 0.01 -0.24 0.00 -2.21 0.00 0.00 0.00 176.54 174.11 2npu n GLU 2041N -5.20 1.87 -0.28 4.80 2.13 0.28 -4.98 120.64 119.27 2npu n GLU 2041Ca -0.08 0.00 0.07 0.00 0.66 0.00 0.00 57.16 57.81 2npu n GLU 2041Cb 0.25 0.00 0.10 0.00 0.27 0.00 0.00 31.44 32.06 2npu n GLU 2041CO 0.00 0.00 0.00 -2.13 -0.41 0.00 0.00 177.13 174.59 2npu n ARG 2042N -0.54 0.88 -3.15 5.31 3.00 -1.06 -3.99 116.66 117.11 2npu n ARG 2042Ca 0.00 -2.14 -0.45 0.00 -0.00 0.00 0.00 57.85 55.26 2npu n ARG 2042Cb 0.00 -1.16 -0.03 0.00 0.00 0.00 0.00 32.46 31.27 2npu n ARG 2042CO 0.00 0.00 0.00 -0.80 0.00 0.00 0.00 177.63 176.83 2npu s ASN 2043N -2.31 6.45 0.07 6.15 -0.87 -1.23 -4.85 114.94 118.36 2npu s ASN 2043Ca 0.23 -1.97 0.12 0.00 -1.57 0.00 0.00 52.86 49.67 2npu s ASN 2043Cb 0.21 -2.29 0.53 0.00 -0.02 0.00 0.00 41.25 39.68 2npu s ASN 2043CO 0.01 -0.93 1.37 0.52 -2.57 0.00 0.00 177.10 175.50 2npu n VAL 2044N 5.05 1.31 -0.03 1.60 0.31 -1.26 -1.45 118.33 123.85 2npu n VAL 2044Ca 0.04 0.38 -0.14 0.00 -0.01 0.00 0.00 64.34 64.61 2npu n VAL 2044Cb 0.45 -1.27 -0.03 0.00 -0.91 0.00 0.00 33.84 32.08 2npu n VAL 2044CO 0.00 0.00 0.00 0.07 -1.32 0.00 0.00 176.83 175.58 2npu h LYS 2045N 0.00 0.75 0.15 5.55 -0.00 -1.97 -2.18 116.57 118.87 2npu h LYS 2045Ca 0.00 -0.54 0.02 0.00 -0.00 0.00 0.00 60.65 60.13 2npu h LYS 2045Cb 0.16 0.09 -0.04 0.00 -0.00 0.00 0.00 32.23 32.44 2npu h LYS 2045CO 0.00 1.16 -0.35 0.78 -0.00 0.00 0.00 179.45 181.04 2npu h GLY 2046N 0.76 -0.69 0.97 0.07 0.00 -1.63 1.46 103.07 104.01 2npu h GLY 2046Ca -0.02 0.41 -0.00 0.00 0.00 0.00 0.00 47.33 47.72 2npu h GLY 2046CO 0.13 -0.26 0.07 0.00 0.00 0.00 0.00 176.54 176.48 2npu h MET 2047N -0.60 0.15 -0.62 4.80 -0.00 -1.66 0.16 114.93 117.16 2npu h MET 2047Ca 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 59.70 59.71 2npu h MET 2047Cb 0.61 -0.03 -0.03 0.00 -0.00 0.00 0.00 31.60 32.15 2npu h MET 2047CO -0.18 0.13 0.38 0.74 -0.00 0.00 0.00 176.91 177.98 2npu h PHE 2048N 0.12 0.80 0.00 -0.10 0.04 -1.10 0.42 116.94 117.12 2npu h PHE 2048Ca 0.04 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.81 2npu h PHE 2048Cb 0.02 -0.27 0.00 0.00 2.20 0.00 0.00 35.95 37.90 2npu h PHE 2048CO -0.06 0.53 0.00 -0.85 -0.60 0.00 0.00 178.31 177.33 2npu n GLU 2049N -4.62 0.15 -0.01 1.51 0.28 0.50 0.40 120.64 118.85 2npu n GLU 2049Ca 0.04 0.32 -0.21 0.00 -0.16 0.00 0.00 57.16 57.16 2npu n GLU 2049Cb 0.04 -1.76 -0.14 0.00 1.43 0.00 0.00 31.44 31.02 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 2npu h VAL 2050N 0.00 1.17 0.08 3.84 2.07 0.99 -3.33 116.25 121.06 2npu h VAL 2050Ca 0.00 -2.39 -0.20 0.00 0.82 0.00 0.00 66.70 64.92 2npu h VAL 2050Cb 0.41 2.80 0.02 0.00 -1.52 0.00 0.00 31.29 33.01 2npu h VAL 2050CO 0.00 0.65 -0.85 -0.07 0.02 0.00 0.00 177.57 177.32 2npu h LEU 2051N -0.46 0.61 -0.86 2.57 3.38 -0.83 -2.44 115.31 117.28 2npu h LEU 2051Ca -0.25 -0.84 0.13 0.00 0.09 0.00 0.00 57.88 57.01 2npu h LEU 2051Cb 1.61 -0.19 -0.14 0.00 0.09 0.00 0.00 40.66 42.03 2npu h LEU 2051CO 0.04 1.39 -0.34 -0.62 0.09 0.00 0.00 178.44 178.99 2npu n GLU 2052N -4.07 -0.21 -0.03 1.13 4.71 0.16 0.19 120.64 122.52 2npu n GLU 2052Ca -0.12 1.33 -0.14 0.00 -0.01 0.00 0.00 57.16 58.21 2npu n GLU 2052Cb 0.81 -1.97 -0.11 0.00 -1.01 0.00 0.00 31.44 29.15 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 0.09 0.00 0.00 177.13 176.22 2npu h PRO 2053N 0.00 0.11 -0.36 3.49 0.13 -1.67 -1.43 132.00 132.27 2npu h PRO 2053Ca 0.29 -0.11 0.07 0.00 -0.87 0.00 0.00 66.00 65.39 2npu h PRO 2053Cb 0.51 0.03 -0.09 0.00 0.13 0.00 0.00 31.00 31.58 2npu h PRO 2053CO -0.86 0.83 -0.37 -0.07 -0.23 0.00 0.00 178.00 177.31 2npu h LEU 2054N -0.57 -1.20 0.18 1.56 3.38 -0.43 1.83 115.31 120.06 2npu h LEU 2054Ca -0.02 0.20 -0.01 0.00 0.09 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.87 0.54 0.00 0.00 0.09 0.00 0.00 40.66 42.17 2npu h LEU 2054CO 0.03 -0.35 -0.08 0.45 0.09 0.00 0.00 178.44 178.58 2npu h HIS 2055N -0.30 -0.22 -0.47 1.13 3.86 0.20 -2.27 115.15 117.07 2npu h HIS 2055Ca 0.15 -0.01 0.09 0.00 -1.16 0.00 0.00 60.37 59.45 2npu h HIS 2055Cb 0.56 0.07 -0.08 0.00 1.06 0.00 0.00 27.41 29.02 2npu h HIS 2055CO -0.55 -0.10 -0.03 0.00 0.86 0.00 0.00 177.93 178.10 2npu h ALA 2056N 0.54 0.41 -0.93 2.45 0.00 -0.13 0.90 119.26 122.50 2npu h ALA 2056Ca -0.02 0.15 0.19 0.00 0.00 0.00 0.00 54.91 55.23 2npu h ALA 2056Cb 0.22 0.28 -0.11 0.00 0.00 0.00 0.00 17.79 18.17 2npu h ALA 2056CO 0.04 -0.41 0.49 1.98 0.00 0.00 0.00 179.25 181.36 2npu h MET 2057N 0.08 0.57 -0.31 0.00 -1.53 0.31 0.46 114.93 114.51 2npu h MET 2057Ca 0.24 -0.03 -0.07 0.00 -3.44 0.00 0.00 59.70 56.39 2npu h MET 2057Cb 0.36 -0.13 -0.02 0.00 -0.55 0.00 0.00 31.60 31.26 2npu h MET 2057CO -0.42 0.38 -0.10 0.52 0.14 0.00 0.00 176.91 177.43 2npu h MET 2058N 0.59 0.51 0.19 0.39 2.86 -0.28 1.77 114.93 120.97 2npu h MET 2058Ca 0.55 -0.14 -0.01 0.00 -2.06 0.00 0.00 59.70 58.04 2npu h MET 2058Cb 0.92 -0.06 0.00 0.00 0.06 0.00 0.00 31.60 32.52 2npu h MET 2058CO -0.43 0.61 -0.09 0.93 1.06 0.00 0.00 176.91 178.99 2npu h GLU 2059N 0.48 -0.24 0.00 1.72 4.39 0.59 -3.18 114.58 118.33 2npu h GLU 2059Ca 0.09 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.81 2npu h GLU 2059Cb 0.46 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.17 2npu h GLU 2059CO 0.03 -0.16 0.00 2.89 -1.16 0.00 0.00 179.01 180.60 2npu n ARG 2060N -4.14 0.13 -3.27 2.33 1.85 0.11 -3.58 116.66 110.09 2npu n ARG 2060Ca -0.03 0.15 -0.26 0.00 -1.00 0.00 0.00 57.85 56.71 2npu n ARG 2060Cb 0.10 -1.50 -0.07 0.00 -1.05 0.00 0.00 32.46 29.94 2npu n ARG 2060CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2npu n GLY 2061N 0.35 4.50 0.00 2.89 0.00 0.60 -5.02 105.19 108.51 2npu n GLY 2061Ca 0.07 -2.47 0.00 0.00 0.00 0.00 0.00 46.02 43.62 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 0.72 0.89 0.00 1.61 -0.04 -1.20 -4.37 135.00 132.61 2npu n PRO 2062Ca 0.28 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.74 2npu n PRO 2062Cb 0.45 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.91 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 -0.10 0.00 -3.83 0.54 6.02 -1.26 -5.08 117.38 113.67 2npu n GLN 2063Ca 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 57.00 56.91 2npu n GLN 2063Cb 0.00 0.00 0.01 0.00 1.02 0.00 0.00 30.24 31.27 2npu n GLN 2063CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.06 177.00 2npu s THR 2064N -0.61 0.00 0.57 5.09 -4.23 -1.26 -4.96 115.64 110.24 2npu s THR 2064Ca 0.00 -1.02 0.28 0.00 -1.18 0.00 0.00 61.69 59.78 2npu s THR 2064Cb 0.00 -2.56 0.39 0.00 1.34 0.00 0.00 72.50 71.66 2npu s THR 2064CO 0.00 0.00 1.96 0.25 -0.54 0.00 0.00 174.62 176.29 2npu h LEU 2065N 2.01 0.00 -0.02 4.79 7.12 -2.02 0.94 115.31 128.12 2npu h LEU 2065Ca -0.27 0.00 -0.03 0.00 0.13 0.00 0.00 57.88 57.70 2npu h LEU 2065Cb 1.25 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.38 2npu h LEU 2065CO 0.34 0.00 -0.12 0.11 -0.13 0.00 0.00 178.44 178.65 2npu h LYS 2066N 0.00 0.12 -0.35 1.25 1.79 -2.01 -3.01 116.57 114.36 2npu h LYS 2066Ca 0.20 -0.10 -0.12 0.00 -2.18 0.00 0.00 60.65 58.45 2npu h LYS 2066Cb 1.01 0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 31.67 2npu h LYS 2066CO -0.00 0.76 -0.28 0.93 -1.08 0.00 0.00 179.45 179.77 2npu h GLU 2067N -0.48 0.73 -0.86 3.15 4.39 -1.16 -2.79 114.58 117.57 2npu h GLU 2067Ca -0.01 -0.32 0.15 0.00 0.34 0.00 0.00 59.36 59.52 2npu h GLU 2067Cb 0.78 -0.02 -0.06 0.00 -0.10 0.00 0.00 28.75 29.34 2npu h GLU 2067CO 0.02 0.92 0.56 1.79 -1.16 0.00 0.00 179.01 181.15 2npu h THR 2068N 0.62 0.82 -0.88 1.13 1.35 0.72 0.17 112.91 116.85 2npu h THR 2068Ca 0.08 -0.21 0.14 0.00 -0.55 0.00 0.00 66.41 65.87 2npu h THR 2068Cb 0.79 0.15 -0.07 0.00 -1.73 0.00 0.00 68.15 67.30 2npu h THR 2068CO 0.07 0.11 0.57 -1.28 -0.25 0.00 0.00 175.52 174.74 2npu h SER 2069N 0.61 0.66 0.12 5.36 0.87 -1.35 2.22 113.55 122.04 2npu h SER 2069Ca 0.43 0.04 -0.01 0.00 -1.23 0.00 0.00 61.79 61.02 2npu h SER 2069Cb 0.76 -0.09 0.00 0.00 -0.44 0.00 0.00 62.40 62.63 2npu h SER 2069CO -0.18 0.34 -0.06 0.15 -0.53 0.00 0.00 176.83 176.55 2npu h PHE 2070N 0.70 -0.15 0.00 2.24 3.04 -0.78 0.63 116.94 122.61 2npu h PHE 2070Ca 0.44 -0.00 -0.05 0.00 3.98 0.00 0.00 57.97 62.34 2npu h PHE 2070Cb 0.70 0.05 -0.01 0.00 2.56 0.00 0.00 35.95 39.25 2npu h PHE 2070CO -0.00 0.34 -0.23 -0.97 -2.02 0.00 0.00 178.31 175.43 2npu h ASN 2071N -0.80 0.00 0.01 0.41 -1.24 -0.91 -2.63 115.58 110.42 2npu h ASN 2071Ca -0.02 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.99 2npu h ASN 2071Cb 0.55 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.60 2npu h ASN 2071CO 0.03 0.23 -0.01 1.56 -1.29 0.00 0.00 177.43 177.95 2npu h GLN 2072N 0.00 -0.02 -0.84 6.67 4.20 0.37 1.60 115.11 127.08 2npu h GLN 2072Ca -0.00 0.00 0.16 0.00 0.06 0.00 0.00 58.65 58.87 2npu h GLN 2072Cb 0.42 0.00 -0.16 0.00 0.30 0.00 0.00 27.48 28.04 2npu h GLN 2072CO 0.03 0.76 -0.24 0.00 -0.67 0.00 0.00 178.83 178.71 2npu h ALA 2073N -0.07 0.48 0.00 3.87 0.00 0.44 0.30 119.26 124.29 2npu h ALA 2073Ca -0.00 0.31 0.00 0.00 0.00 0.00 0.00 54.91 55.22 2npu h ALA 2073Cb 0.79 0.69 0.00 0.00 0.00 0.00 0.00 17.79 19.27 2npu h ALA 2073CO 0.00 -0.44 -1.10 0.66 0.00 0.00 0.00 179.25 178.38 2npu n TYR 2074N -5.54 0.25 -0.32 0.00 4.01 -1.00 -4.38 117.16 110.18 2npu n TYR 2074Ca 0.12 0.07 0.08 0.00 -0.16 0.00 0.00 57.90 58.01 2npu n TYR 2074Cb 0.42 -0.43 0.17 0.00 -0.31 0.00 0.00 39.34 39.20 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 1.36 -1.40 0.13 2.72 0.00 0.54 0.18 105.19 108.74 2npu n GLY 2075Ca 0.02 0.92 -0.14 0.00 0.00 0.00 0.00 46.02 46.81 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 0.36 0.12 1.61 1.12 -1.75 -2.27 114.38 113.56 2npu h ARG 2076Ca 0.46 -0.25 0.02 0.00 -1.11 0.00 0.00 59.98 59.10 2npu h ARG 2076Cb 0.80 0.04 -0.03 0.00 -0.01 0.00 0.00 29.97 30.77 2npu h ARG 2076CO -0.89 0.87 -0.27 -0.44 -3.11 0.00 0.00 179.97 176.13 2npu h ASP 2077N -0.09 -0.78 -0.73 -3.80 3.32 0.14 0.11 116.42 114.60 2npu h ASP 2077Ca -0.01 0.09 0.13 0.00 0.02 0.00 0.00 57.03 57.27 2npu h ASP 2077Cb 0.88 0.29 -0.05 0.00 0.22 0.00 0.00 39.33 40.68 2npu h ASP 2077CO 0.06 -0.36 0.48 -0.07 -1.72 0.00 0.00 179.24 177.63 2npu h LEU 2078N -0.49 0.41 -0.23 1.55 3.38 0.18 -0.35 115.31 119.78 2npu h LEU 2078Ca 0.03 0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2078Cb 0.51 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 2npu h LEU 2078CO -0.16 0.23 0.06 -0.03 0.09 0.00 0.00 178.44 178.63 2npu h MET 2079N 0.45 0.37 0.50 1.13 4.05 -0.39 -0.54 114.93 120.50 2npu h MET 2079Ca 0.35 -0.09 -0.02 0.00 -0.28 0.00 0.00 59.70 59.66 2npu h MET 2079Cb 0.74 -0.05 0.00 0.00 -0.80 0.00 0.00 31.60 31.50 2npu h MET 2079CO -0.11 0.47 -0.24 1.49 0.23 0.00 0.00 176.91 178.75 2npu h GLU 2080N 0.20 -0.64 -0.97 0.39 4.81 0.71 -1.00 114.58 118.07 2npu h GLU 2080Ca 0.07 0.04 0.16 0.00 -0.13 0.00 0.00 59.36 59.50 2npu h GLU 2080Cb 0.26 0.15 -0.10 0.00 0.63 0.00 0.00 28.75 29.69 2npu h GLU 2080CO -0.00 -0.42 0.58 0.00 -0.73 0.00 0.00 179.01 178.44 2npu h ALA 2081N -0.18 1.53 -0.73 2.92 0.00 -1.18 0.16 119.26 121.78 2npu h ALA 2081Ca -0.07 0.06 0.02 0.00 0.00 0.00 0.00 54.91 54.92 2npu h ALA 2081Cb 0.52 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.16 2npu h ALA 2081CO 0.11 0.04 0.47 0.37 0.00 0.00 0.00 179.25 180.24 2npu h GLN 2082N 0.81 0.92 -0.73 0.00 5.75 -0.60 0.16 115.11 121.42 2npu h GLN 2082Ca 0.52 -0.06 -0.01 0.00 -0.15 0.00 0.00 58.65 58.96 2npu h GLN 2082Cb 0.70 -0.21 -0.04 0.00 1.07 0.00 0.00 27.48 29.01 2npu h GLN 2082CO -0.34 0.61 0.43 1.49 -2.65 0.00 0.00 178.83 178.37 2npu h GLU 2083N 0.95 0.99 -0.02 1.69 4.81 0.61 0.17 114.58 123.78 2npu h GLU 2083Ca 0.28 -0.09 -0.13 0.00 -0.13 0.00 0.00 59.36 59.29 2npu h GLU 2083Cb -0.06 -0.21 -0.02 0.00 0.63 0.00 0.00 28.75 29.10 2npu h GLU 2083CO -0.08 0.70 -0.61 -1.49 -0.73 0.00 0.00 179.01 176.80 2npu h TRP 2084N 1.00 0.08 0.60 0.92 4.06 -0.30 -0.53 115.95 121.79 2npu h TRP 2084Ca 0.26 -0.03 -0.03 0.00 2.06 0.00 0.00 58.89 61.15 2npu h TRP 2084Cb -0.03 -0.01 0.01 0.00 -1.00 0.00 0.00 29.16 28.12 2npu h TRP 2084CO 0.00 0.65 -0.29 0.00 -3.56 0.00 0.00 178.44 175.25 2npu h ARG 2086N -1.14 0.56 -0.77 0.00 -0.00 -0.74 1.11 114.38 113.40 2npu h ARG 2086Ca -0.08 -0.03 0.02 0.00 -0.50 0.00 0.00 59.98 59.38 2npu h ARG 2086Cb 0.66 -0.13 -0.04 0.00 0.00 0.00 0.00 29.97 30.46 2npu h ARG 2086CO 0.14 0.37 0.51 -0.22 0.00 0.00 0.00 179.97 180.77 2npu h LYS 2087N 0.58 0.98 -0.00 0.04 3.11 -1.05 -0.06 116.57 120.16 2npu h LYS 2087Ca 0.34 -0.06 -0.10 0.00 -2.81 0.00 0.00 60.65 58.02 2npu h LYS 2087Cb 0.36 -0.22 0.01 0.00 -1.00 0.00 0.00 32.23 31.38 2npu h LYS 2087CO -0.27 0.65 -0.40 -0.92 -2.81 0.00 0.00 179.45 175.70 2npu h TYR 2088N 1.01 0.41 -0.48 1.91 5.03 0.15 0.95 116.97 125.94 2npu h TYR 2088Ca 0.29 -0.22 0.10 0.00 2.58 0.00 0.00 58.73 61.48 2npu h TYR 2088Cb -0.06 -0.05 -0.03 0.00 1.55 0.00 0.00 36.73 38.15 2npu h TYR 2088CO -0.00 1.03 0.33 0.52 -1.32 0.00 0.00 178.16 178.72 2npu h MET 2089N -0.33 0.21 0.00 1.82 2.86 0.15 1.67 114.93 121.32 2npu h MET 2089Ca -0.05 -0.01 -0.13 0.00 -2.06 0.00 0.00 59.70 57.44 2npu h MET 2089Cb 1.14 -0.05 -0.02 0.00 0.06 0.00 0.00 31.60 32.73 2npu h MET 2089CO 0.08 0.14 -1.12 1.17 1.06 0.00 0.00 176.91 178.24 2npu n LYS 2090N -4.45 0.52 0.17 1.72 0.00 -0.07 -4.68 118.16 111.37 2npu n LYS 2090Ca 0.08 0.44 -0.07 0.00 0.00 0.00 0.00 58.31 58.75 2npu n LYS 2090Cb 0.39 -1.63 -0.03 0.00 0.00 0.00 0.00 35.03 33.77 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 -0.38 -0.56 3.14 0.87 0.10 -3.50 113.55 112.22 2npu h SER 2091Ca -0.20 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.37 2npu h SER 2091Cb 0.99 0.10 0.00 0.00 -0.44 0.00 0.00 62.40 63.05 2npu h SER 2091CO -0.12 -0.15 0.00 0.61 -0.53 0.00 0.00 176.83 176.63 2npu n GLY 2092N -0.02 -0.54 3.29 5.77 0.00 0.57 -4.98 105.19 109.28 2npu n GLY 2092Ca -0.06 -0.70 0.03 0.00 0.00 0.00 0.00 46.02 45.30 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 -1.00 0.38 1.61 3.84 -1.26 -5.02 114.94 113.49 2npu s ASN 2093Ca 0.00 0.88 0.15 0.00 0.21 0.00 0.00 52.86 54.10 2npu s ASN 2093Cb 0.00 1.94 1.00 0.00 -0.55 0.00 0.00 41.25 43.64 2npu s ASN 2093CO 0.00 -0.19 1.78 1.62 -2.79 0.00 0.00 177.10 177.53 2npu h VAL 2094N 5.77 0.59 -0.55 -5.21 3.04 -1.97 0.25 116.25 118.17 2npu h VAL 2094Ca -0.19 -0.17 0.11 0.00 -1.01 0.00 0.00 66.70 65.44 2npu h VAL 2094Cb 1.14 0.06 -0.10 0.00 -2.01 0.00 0.00 31.29 30.38 2npu h VAL 2094CO 0.12 0.09 -0.11 0.50 -1.01 0.00 0.00 177.57 177.16 2npu h LYS 2095N 0.49 0.02 -0.07 4.17 3.64 -1.99 1.59 116.57 124.42 2npu h LYS 2095Ca 0.57 -0.00 -0.13 0.00 -1.27 0.00 0.00 60.65 59.82 2npu h LYS 2095Cb 1.29 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 33.09 2npu h LYS 2095CO -0.31 0.01 -0.52 -0.44 -2.27 0.00 0.00 179.45 175.93 2npu h ASP 2096N 0.02 0.22 -0.04 4.20 3.32 -0.93 -1.54 116.42 121.67 2npu h ASP 2096Ca 0.27 -0.11 -0.00 0.00 0.02 0.00 0.00 57.03 57.20 2npu h ASP 2096Cb 0.41 -0.06 -0.00 0.00 0.22 0.00 0.00 39.33 39.90 2npu h ASP 2096CO -0.54 0.70 0.01 0.25 -1.72 0.00 0.00 179.24 177.94 2npu h LEU 2097N 0.16 0.06 0.03 1.55 6.46 0.12 -1.24 115.31 122.45 2npu h LEU 2097Ca 0.00 -0.25 -0.00 0.00 -0.12 0.00 0.00 57.88 57.51 2npu h LEU 2097Cb 0.97 -0.02 0.00 0.00 -0.73 0.00 0.00 40.66 40.89 2npu h LEU 2097CO 0.08 0.29 -0.01 0.74 -0.62 0.00 0.00 178.44 178.92 2npu h THR 2098N -0.18 0.98 -0.38 1.05 2.02 0.22 -0.15 112.91 116.48 2npu h THR 2098Ca 0.01 -0.04 0.08 0.00 0.77 0.00 0.00 66.41 67.23 2npu h THR 2098Cb 0.26 1.01 -0.08 0.00 -1.74 0.00 0.00 68.15 67.60 2npu h THR 2098CO 0.00 0.01 -0.18 1.56 0.37 0.00 0.00 175.52 177.28 2npu h GLN 2099N -0.06 -0.11 -0.71 6.66 7.50 -1.23 1.17 115.11 128.33 2npu h GLN 2099Ca -0.00 0.01 0.04 0.00 0.50 0.00 0.00 58.65 59.19 2npu h GLN 2099Cb 0.05 0.02 -0.05 0.00 0.05 0.00 0.00 27.48 27.56 2npu h GLN 2099CO 0.01 -0.07 0.44 0.00 -1.50 0.00 0.00 178.83 177.71 2npu h ALA 2100N 1.17 0.94 -0.73 3.87 0.00 -0.99 -0.48 119.26 123.04 2npu h ALA 2100Ca 0.19 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 2npu h ALA 2100Cb 0.40 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.94 2npu h ALA 2100CO -0.45 0.20 0.33 2.35 0.00 0.00 0.00 179.25 181.67 2npu h TRP 2101N 0.84 1.09 -0.49 0.00 7.01 0.94 -1.30 115.95 124.04 2npu h TRP 2101Ca 0.30 -0.07 0.08 0.00 2.11 0.00 0.00 58.89 61.31 2npu h TRP 2101Cb 0.06 -0.33 -0.07 0.00 -2.10 0.00 0.00 29.16 26.73 2npu h TRP 2101CO -0.05 0.82 0.11 0.22 -2.79 0.00 0.00 178.44 176.75 2npu h ASP 2102N 1.04 0.03 0.47 2.65 3.58 0.28 0.99 116.42 125.47 2npu h ASP 2102Ca 0.25 0.08 -0.02 0.00 0.42 0.00 0.00 57.03 57.76 2npu h ASP 2102Cb 0.16 0.11 0.00 0.00 1.72 0.00 0.00 39.33 41.32 2npu h ASP 2102CO -0.03 0.04 -0.25 -0.07 -2.88 0.00 0.00 179.24 176.06 2npu h LEU 2103N 0.25 -0.61 0.35 2.28 4.07 -0.63 -0.01 115.31 121.01 2npu h LEU 2103Ca 0.24 0.03 -0.00 0.00 0.08 0.00 0.00 57.88 58.23 2npu h LEU 2103Cb 0.32 0.17 -0.03 0.00 1.08 0.00 0.00 40.66 42.20 2npu h LEU 2103CO -0.31 -0.42 -0.39 1.88 -1.08 0.00 0.00 178.44 178.12 2npu h TYR 2104N -0.67 -1.08 -0.94 1.13 0.05 -0.53 -1.96 116.97 112.98 2npu h TYR 2104Ca -0.06 0.01 0.23 0.00 0.05 0.00 0.00 58.73 58.96 2npu h TYR 2104Cb 0.53 0.43 -0.12 0.00 1.01 0.00 0.00 36.73 38.58 2npu h TYR 2104CO -0.06 -0.54 0.48 -0.92 -1.05 0.00 0.00 178.16 176.06 2npu h TYR 2105N -0.78 0.80 -0.50 4.88 5.03 0.11 1.04 116.97 127.55 2npu h TYR 2105Ca -0.02 0.04 0.05 0.00 2.58 0.00 0.00 58.73 61.37 2npu h TYR 2105Cb 0.71 -0.21 -0.04 0.00 1.55 0.00 0.00 36.73 38.74 2npu h TYR 2105CO -0.24 0.01 0.24 1.25 -1.32 0.00 0.00 178.16 178.11 2npu h HIS 2106N 0.49 0.45 -0.19 -3.82 2.76 -0.28 1.99 115.15 116.54 2npu h HIS 2106Ca 0.59 0.02 -0.21 0.00 -2.20 0.00 0.00 60.37 58.57 2npu h HIS 2106Cb 1.10 -0.13 0.01 0.00 1.55 0.00 0.00 27.41 29.94 2npu h HIS 2106CO -0.08 0.21 -0.70 -0.39 -1.30 0.00 0.00 177.93 175.67 2npu h VAL 2107N 0.48 1.28 -0.03 5.26 -1.51 0.23 -0.90 116.25 121.06 2npu h VAL 2107Ca 0.22 -1.90 -0.08 0.00 -1.23 0.00 0.00 66.70 63.70 2npu h VAL 2107Cb 0.14 1.87 -0.01 0.00 -2.13 0.00 0.00 31.29 31.16 2npu h VAL 2107CO -0.16 0.61 -0.38 -0.26 -1.23 0.00 0.00 177.57 176.14 2npu h PHE 2108N 0.57 0.06 0.10 5.19 0.04 0.16 -1.57 116.94 121.50 2npu h PHE 2108Ca -0.03 -0.01 -0.27 0.00 2.80 0.00 0.00 57.97 60.46 2npu h PHE 2108Cb 1.32 -0.01 0.01 0.00 2.20 0.00 0.00 35.95 39.47 2npu h PHE 2108CO 0.08 0.43 -1.17 -0.09 -0.60 0.00 0.00 178.31 176.96 2npu h ARG 2109N 0.05 0.42 0.12 1.51 2.43 0.33 -3.26 114.38 115.98 2npu h ARG 2109Ca 0.00 -0.59 -0.01 0.00 -0.81 0.00 0.00 59.98 58.58 2npu h ARG 2109Cb 0.70 0.20 0.00 0.00 -0.42 0.00 0.00 29.97 30.45 2npu h ARG 2109CO 0.05 1.24 -0.06 0.00 -1.51 0.00 0.00 179.97 179.70 2npu h ARG 2110N 0.18 -0.15 -0.99 0.20 2.47 -0.92 0.65 114.38 115.81 2npu h ARG 2110Ca -0.14 0.01 0.31 0.00 -1.26 0.00 0.00 59.98 58.90 2npu h ARG 2110Cb 1.85 0.03 -0.15 0.00 -1.65 0.00 0.00 29.97 30.06 2npu h ARG 2110CO 0.21 0.08 0.55 -0.84 0.56 0.00 0.00 179.97 180.52 2npu h ILE 2111N -0.38 0.31 0.00 2.04 3.07 -1.39 0.30 117.51 121.46 2npu h ILE 2111Ca -0.02 -0.11 -0.00 0.00 1.55 0.00 0.00 64.86 66.28 2npu h ILE 2111Cb 0.31 -0.05 0.00 0.00 -0.27 0.00 0.00 36.82 36.81 2npu h ILE 2111CO 0.03 0.06 -0.00 -1.28 -1.05 0.00 0.00 178.15 175.91 2npu h SER 2112N 0.33 -0.00 -0.59 2.16 0.87 -1.52 -3.45 113.55 111.35 2npu h SER 2112Ca 0.72 -0.91 -0.82 0.00 -1.23 0.00 0.00 61.79 59.55 2npu h SER 2112Cb 1.61 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.56 2npu h SER 2112CO -0.60 0.94 0.99 1.17 -0.53 0.00 0.00 176.83 178.80 2npu n LYS 2113N -4.63 0.08 0.00 2.24 3.00 0.22 -5.12 118.16 113.95 2npu n LYS 2113Ca -0.09 0.03 0.02 0.00 -0.00 0.00 0.00 58.31 58.27 2npu n LYS 2113Cb 0.44 -1.55 0.13 0.00 0.00 0.00 0.00 35.03 34.04 2npu n LYS 2113CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40