#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 1.57 -2.58 0.03 0.00 -1.26 -4.88 120.64 113.52 2npu n GLU 2015Ca 0.00 -0.81 -0.25 0.00 0.00 0.00 0.00 57.16 56.10 2npu n GLU 2015Cb 0.00 -1.15 0.03 0.00 0.00 0.00 0.00 31.44 30.32 2npu n GLU 2015CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 2npu s LEU 2016N -1.45 3.34 0.50 -1.84 1.02 -1.26 -4.91 118.68 114.07 2npu s LEU 2016Ca 0.11 0.52 0.00 0.00 0.02 0.00 0.00 54.13 54.77 2npu s LEU 2016Cb 0.09 -3.35 0.00 0.00 0.02 0.00 0.00 46.19 42.95 2npu s LEU 2016CO 0.23 -0.99 0.00 -0.38 0.02 0.00 0.00 176.35 175.23 2npu n ILE 2017N -2.43 -5.31 -4.04 -0.59 -0.00 -1.26 -4.95 119.36 100.78 2npu n ILE 2017Ca 0.04 2.40 -0.10 0.00 -0.00 0.00 0.00 62.75 65.09 2npu n ILE 2017Cb 0.58 -3.29 -0.06 0.00 -0.00 0.00 0.00 39.64 36.87 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 176.55 176.42 2npu s ARG 2018N -3.65 1.48 0.30 0.38 1.81 -1.26 -4.94 118.95 113.07 2npu s ARG 2018Ca 0.00 -1.32 -0.29 0.00 -1.72 0.00 0.00 55.73 52.40 2npu s ARG 2018Cb 0.00 0.43 -0.14 0.00 -0.45 0.00 0.00 34.95 34.80 2npu s ARG 2018CO 0.00 -0.60 1.14 1.55 -0.68 0.00 0.00 175.30 176.71 2npu n VAL 2019N -0.36 1.86 0.01 3.52 3.14 -1.26 -4.90 118.33 120.33 2npu n VAL 2019Ca -0.01 -0.46 -0.18 0.00 -2.96 0.00 0.00 64.34 60.73 2npu n VAL 2019Cb 0.63 -1.21 -0.10 0.00 -1.06 0.00 0.00 33.84 32.10 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 2.41 0.60 0.00 1.45 0.13 -2.00 -3.42 132.00 131.17 2npu h PRO 2020Ca -0.42 -0.59 0.00 0.00 -0.87 0.00 0.00 66.00 64.12 2npu h PRO 2020Cb 1.32 0.15 0.00 0.00 0.13 0.00 0.00 31.00 32.60 2npu h PRO 2020CO 0.63 1.20 0.00 -0.89 -0.23 0.00 0.00 178.00 178.71 2npu n ILE 2021N -4.05 0.00 0.00 -3.56 2.08 -1.26 -5.07 119.36 107.50 2npu n ILE 2021Ca -0.10 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.21 2npu n ILE 2021Cb 0.75 -0.62 0.00 0.00 -0.75 0.00 0.00 39.64 39.01 2npu n ILE 2021CO 0.00 0.00 0.00 -0.11 0.56 0.00 0.00 176.55 177.00 2npu n LEU 2022N -0.93 0.00 0.01 1.39 0.00 -1.26 -5.05 117.00 111.16 2npu n LEU 2022Ca 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 56.01 55.83 2npu n LEU 2022Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 43.42 43.28 2npu n LEU 2022CO 0.00 0.00 0.18 -0.50 0.00 0.00 0.00 177.39 177.07 2npu h TRP 2023N 0.00 0.35 -0.42 1.96 4.06 -1.97 -3.18 115.95 116.75 2npu h TRP 2023Ca 0.00 -0.25 0.12 0.00 2.06 0.00 0.00 58.89 60.82 2npu h TRP 2023Cb 0.00 -0.02 -0.02 0.00 -1.00 0.00 0.00 29.16 28.13 2npu h TRP 2023CO 0.00 1.19 0.67 0.45 -3.56 0.00 0.00 178.44 177.19 2npu h HIS 2024N -0.58 0.00 -0.21 0.49 3.86 -1.96 1.43 115.15 118.18 2npu h HIS 2024Ca -0.09 0.00 -0.07 0.00 -1.16 0.00 0.00 60.37 59.05 2npu h HIS 2024Cb 1.40 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.85 2npu h HIS 2024CO 0.22 0.00 -0.17 1.49 0.86 0.00 0.00 177.93 180.33 2npu h GLU 2025N 0.00 0.36 0.11 2.45 4.57 -1.97 0.59 114.58 120.69 2npu h GLU 2025Ca 0.20 -0.10 -0.27 0.00 -1.18 0.00 0.00 59.36 58.00 2npu h GLU 2025Cb 1.53 -0.04 0.01 0.00 -0.16 0.00 0.00 28.75 30.09 2npu h GLU 2025CO -0.00 0.53 -1.19 0.00 -1.18 0.00 0.00 179.01 177.16 2npu h MET 2026N 0.33 0.35 -0.51 1.92 -0.00 0.18 0.77 114.93 117.97 2npu h MET 2026Ca 0.06 -0.53 -0.12 0.00 -0.00 0.00 0.00 59.70 59.11 2npu h MET 2026Cb 0.50 0.18 -0.02 0.00 -0.00 0.00 0.00 31.60 32.27 2npu h MET 2026CO 0.03 1.22 -0.16 -1.49 -0.00 0.00 0.00 176.91 176.51 2npu h TRP 2027N 0.13 1.14 0.35 -0.10 4.06 -1.17 2.17 115.95 122.53 2npu h TRP 2027Ca -0.14 -0.25 -0.02 0.00 2.06 0.00 0.00 58.89 60.54 2npu h TRP 2027Cb 1.89 -0.28 0.00 0.00 -1.00 0.00 0.00 29.16 29.78 2npu h TRP 2027CO 0.07 1.08 -0.17 0.45 -3.56 0.00 0.00 178.44 176.31 2npu h HIS 2028N 0.88 -0.44 -0.53 0.49 3.86 -0.92 -1.53 115.15 116.96 2npu h HIS 2028Ca 0.13 -0.01 -0.03 0.00 -1.16 0.00 0.00 60.37 59.29 2npu h HIS 2028Cb 0.73 0.15 -0.03 0.00 1.06 0.00 0.00 27.41 29.32 2npu h HIS 2028CO 0.05 -0.23 0.19 1.05 0.86 0.00 0.00 177.93 179.84 2npu h GLU 2029N -1.10 0.78 0.51 2.45 -0.00 -0.88 0.37 114.58 116.71 2npu h GLU 2029Ca -0.05 -0.13 -0.03 0.00 -0.00 0.00 0.00 59.36 59.16 2npu h GLU 2029Cb 0.41 -0.13 0.01 0.00 -0.00 0.00 0.00 28.75 29.03 2npu h GLU 2029CO 0.08 0.66 -0.25 0.78 -0.00 0.00 0.00 179.01 180.29 2npu h GLY 2030N 0.92 -0.72 1.91 1.06 0.00 0.35 -1.46 103.07 105.13 2npu h GLY 2030Ca 0.18 0.27 -0.00 0.00 0.00 0.00 0.00 47.33 47.78 2npu h GLY 2030CO -0.01 -0.26 0.04 -2.00 0.00 0.00 0.00 176.54 174.31 2npu h LEU 2031N -0.72 0.10 -0.04 3.11 5.85 -1.25 0.86 115.31 123.22 2npu h LEU 2031Ca -0.07 -0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.68 2npu h LEU 2031Cb 0.53 -0.03 -0.04 0.00 0.37 0.00 0.00 40.66 41.50 2npu h LEU 2031CO 0.12 0.09 -0.16 -0.33 -0.34 0.00 0.00 178.44 177.81 2npu h GLU 2032N 0.12 -0.24 0.07 1.25 5.08 -0.06 1.95 114.58 122.75 2npu h GLU 2032Ca 0.03 0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.40 2npu h GLU 2032Cb 0.01 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.32 2npu h GLU 2032CO -0.00 -0.16 -0.03 1.49 -1.00 0.00 0.00 179.01 179.30 2npu h GLU 2033N -0.25 -0.09 -0.25 2.33 4.22 -0.64 0.24 114.58 120.14 2npu h GLU 2033Ca 0.06 0.01 0.06 0.00 0.08 0.00 0.00 59.36 59.57 2npu h GLU 2033Cb 0.33 0.02 -0.06 0.00 0.50 0.00 0.00 28.75 29.55 2npu h GLU 2033CO -0.18 0.46 -0.11 0.00 -2.18 0.00 0.00 179.01 177.00 2npu h ALA 2034N 0.03 0.10 -0.12 2.92 0.00 -0.77 0.20 119.26 121.62 2npu h ALA 2034Ca -0.01 0.10 -0.09 0.00 0.00 0.00 0.00 54.91 54.91 2npu h ALA 2034Cb 0.60 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.65 2npu h ALA 2034CO 0.02 -0.52 -0.31 0.66 0.00 0.00 0.00 179.25 179.10 2npu h SER 2035N -0.07 0.23 0.26 0.00 4.64 0.30 0.38 113.55 119.29 2npu h SER 2035Ca 0.13 -0.08 -0.01 0.00 -0.47 0.00 0.00 61.79 61.36 2npu h SER 2035Cb 0.27 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 2npu h SER 2035CO -0.30 0.54 -0.12 0.03 -0.87 0.00 0.00 176.83 176.11 2npu h ARG 2036N 0.20 -0.34 -0.21 4.77 3.08 0.14 0.62 114.38 122.64 2npu h ARG 2036Ca 0.03 0.02 -0.19 0.00 0.07 0.00 0.00 59.98 59.91 2npu h ARG 2036Cb 0.66 0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.79 2npu h ARG 2036CO 0.05 -0.20 -0.61 1.37 -1.07 0.00 0.00 179.97 179.51 2npu h LEU 2037N -0.38 0.91 0.34 3.04 8.10 -0.57 0.40 115.31 127.15 2npu h LEU 2037Ca -0.04 -0.58 -0.00 0.00 0.11 0.00 0.00 57.88 57.37 2npu h LEU 2037Cb 0.29 -0.26 -0.02 0.00 -0.44 0.00 0.00 40.66 40.23 2npu h LEU 2037CO 0.06 1.32 -0.29 0.22 -4.11 0.00 0.00 178.44 175.65 2npu h TYR 2038N 0.53 -0.76 -0.18 0.17 3.20 -0.10 1.56 116.97 121.39 2npu h TYR 2038Ca -0.01 0.00 -0.12 0.00 3.14 0.00 0.00 58.73 61.73 2npu h TYR 2038Cb 1.23 0.29 0.00 0.00 1.54 0.00 0.00 36.73 39.79 2npu h TYR 2038CO 0.08 -0.42 -0.37 0.74 -1.64 0.00 0.00 178.16 176.55 2npu h PHE 2039N -0.64 0.72 0.03 -3.82 -1.00 0.20 -3.36 116.94 109.07 2npu h PHE 2039Ca -0.02 -0.26 -0.00 0.00 2.81 0.00 0.00 57.97 60.49 2npu h PHE 2039Cb 0.56 -0.13 0.00 0.00 3.61 0.00 0.00 35.95 39.99 2npu h PHE 2039CO -0.15 1.01 -0.01 0.78 -1.61 0.00 0.00 178.31 178.32 2npu h GLY 2040N 0.23 -0.04 0.00 -1.45 0.00 -0.10 -3.50 103.07 98.21 2npu h GLY 2040Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47.33 47.35 2npu h GLY 2040CO 0.08 -0.01 0.00 -2.21 0.00 0.00 0.00 176.54 174.40 2npu n GLU 2041N -2.15 0.00 0.00 4.80 2.13 0.53 -5.02 120.64 120.93 2npu n GLU 2041Ca -0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 2npu n GLU 2041Cb 0.01 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.72 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 -0.49 0.00 0.00 5.31 0.00 -1.18 -4.80 116.66 115.49 2npu n ARG 2042Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.85 57.85 2npu n ARG 2042Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 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 0.00 0.00 0.05 6.15 4.13 -1.26 -4.96 115.26 119.37 2npu n ASN 2043Ca 0.00 0.00 -0.05 0.00 1.68 0.00 0.00 54.58 56.21 2npu n ASN 2043Cb 0.00 0.00 -0.10 0.00 -1.54 0.00 0.00 39.78 38.14 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 1.01 1.30 -0.69 2.41 2.07 -1.97 -3.25 116.25 117.13 2npu h VAL 2044Ca 0.00 -2.97 0.12 0.00 0.82 0.00 0.00 66.70 64.67 2npu h VAL 2044Cb 0.00 2.63 -0.04 0.00 -1.52 0.00 0.00 31.29 32.35 2npu h VAL 2044CO 0.00 0.74 0.46 0.07 0.02 0.00 0.00 177.57 178.86 2npu h LYS 2045N 0.00 0.44 -0.36 1.57 5.09 -1.98 -1.45 116.57 119.87 2npu h LYS 2045Ca -0.08 -0.03 0.08 0.00 0.09 0.00 0.00 60.65 60.71 2npu h LYS 2045Cb 1.75 -0.10 -0.08 0.00 0.10 0.00 0.00 32.23 33.90 2npu h LYS 2045CO 0.10 0.29 -0.22 0.78 -2.09 0.00 0.00 179.45 178.32 2npu h GLY 2046N 0.45 0.00 0.62 0.07 0.00 -1.93 1.44 103.07 103.73 2npu h GLY 2046Ca 0.33 0.28 -0.02 0.00 0.00 0.00 0.00 47.33 47.92 2npu h GLY 2046CO -0.10 -0.20 -0.15 1.98 0.00 0.00 0.00 176.54 178.07 2npu h MET 2047N -0.16 -0.40 -0.40 4.80 1.85 -1.49 -1.11 114.93 118.01 2npu h MET 2047Ca 0.18 0.03 0.08 0.00 -0.61 0.00 0.00 59.70 59.37 2npu h MET 2047Cb 0.44 0.09 -0.07 0.00 0.43 0.00 0.00 31.60 32.49 2npu h MET 2047CO -0.46 -0.08 -0.06 0.74 -0.40 0.00 0.00 176.91 176.66 2npu h PHE 2048N -0.81 -0.13 0.00 1.39 -1.00 -1.08 0.78 116.94 116.09 2npu h PHE 2048Ca -0.04 0.03 0.00 0.00 2.81 0.00 0.00 57.97 60.77 2npu h PHE 2048Cb 0.52 0.12 0.00 0.00 3.61 0.00 0.00 35.95 40.19 2npu h PHE 2048CO 0.03 -0.13 0.00 1.05 -1.61 0.00 0.00 178.31 177.65 2npu h GLU 2049N 0.04 0.00 0.10 1.51 -0.00 0.20 1.63 114.58 118.05 2npu h GLU 2049Ca 0.19 0.00 -0.23 0.00 -0.00 0.00 0.00 59.36 59.32 2npu h GLU 2049Cb 0.29 0.00 -0.00 0.00 -0.00 0.00 0.00 28.75 29.04 2npu h GLU 2049CO -0.38 0.00 -1.17 0.28 -0.00 0.00 0.00 179.01 177.74 2npu h VAL 2050N 0.00 1.17 0.11 -1.06 2.07 0.11 -3.34 116.25 115.32 2npu h VAL 2050Ca 0.00 -2.40 -0.24 0.00 0.82 0.00 0.00 66.70 64.88 2npu h VAL 2050Cb 0.31 2.81 0.03 0.00 -1.52 0.00 0.00 31.29 32.92 2npu h VAL 2050CO 0.00 0.66 -1.02 -0.07 0.02 0.00 0.00 177.57 177.16 2npu h LEU 2051N -0.44 0.70 -0.86 2.57 3.38 0.71 -2.59 115.31 118.79 2npu h LEU 2051Ca -0.25 -0.85 0.13 0.00 0.09 0.00 0.00 57.88 56.99 2npu h LEU 2051Cb 1.63 -0.22 -0.14 0.00 0.09 0.00 0.00 40.66 42.02 2npu h LEU 2051CO 0.05 1.49 -0.34 -0.62 0.09 0.00 0.00 178.44 179.10 2npu n GLU 2052N -3.96 -0.21 -0.02 1.13 -0.58 0.55 0.27 120.64 117.82 2npu n GLU 2052Ca -0.13 1.33 -0.12 0.00 -0.42 0.00 0.00 57.16 57.81 2npu n GLU 2052Cb 0.89 -1.97 -0.10 0.00 -0.57 0.00 0.00 31.44 29.69 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 -0.48 0.00 0.00 177.13 175.65 2npu h PRO 2053N 0.00 -0.05 -0.26 3.49 0.13 -1.68 -0.69 132.00 132.94 2npu h PRO 2053Ca 0.30 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.49 2npu h PRO 2053Cb 0.51 0.01 -0.08 0.00 0.13 0.00 0.00 31.00 31.58 2npu h PRO 2053CO -0.85 0.60 -0.40 -0.07 -0.23 0.00 0.00 178.00 177.04 2npu h LEU 2054N -0.81 -1.28 0.06 1.56 3.38 -0.68 1.46 115.31 118.99 2npu h LEU 2054Ca -0.01 0.19 -0.00 0.00 0.09 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.67 0.55 -0.00 0.00 0.09 0.00 0.00 40.66 41.97 2npu h LEU 2054CO 0.01 -0.39 -0.04 0.45 0.09 0.00 0.00 178.44 178.57 2npu h HIS 2055N -0.40 -0.09 -0.39 1.13 3.86 0.36 -2.20 115.15 117.43 2npu h HIS 2055Ca 0.11 -0.00 0.08 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.59 0.03 -0.08 0.00 1.06 0.00 0.00 27.41 29.02 2npu h HIS 2055CO -0.53 -0.06 -0.14 0.00 0.86 0.00 0.00 177.93 178.07 2npu h ALA 2056N 0.85 0.20 -1.00 2.45 0.00 -0.07 0.14 119.26 121.83 2npu h ALA 2056Ca -0.00 0.15 0.21 0.00 0.00 0.00 0.00 54.91 55.27 2npu h ALA 2056Cb 0.08 0.36 -0.11 0.00 0.00 0.00 0.00 17.79 18.13 2npu h ALA 2056CO 0.00 -0.49 0.61 1.98 0.00 0.00 0.00 179.25 181.35 2npu h MET 2057N -0.05 0.64 -0.30 0.00 -1.53 0.24 0.44 114.93 114.36 2npu h MET 2057Ca 0.19 -0.04 -0.09 0.00 -3.44 0.00 0.00 59.70 56.32 2npu h MET 2057Cb 0.34 -0.14 -0.01 0.00 -0.55 0.00 0.00 31.60 31.23 2npu h MET 2057CO -0.43 0.42 -0.20 0.52 0.14 0.00 0.00 176.91 177.36 2npu h MET 2058N 0.66 0.56 0.21 0.39 2.86 -0.16 1.52 114.93 120.97 2npu h MET 2058Ca 0.59 -0.20 -0.01 0.00 -2.06 0.00 0.00 59.70 58.02 2npu h MET 2058Cb 1.06 -0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.68 2npu h MET 2058CO -0.38 0.74 -0.10 0.93 1.06 0.00 0.00 176.91 179.16 2npu h GLU 2059N 0.50 -0.27 0.00 1.72 4.39 0.74 -2.76 114.58 118.91 2npu h GLU 2059Ca 0.08 0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.80 2npu h GLU 2059Cb 0.63 0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.34 2npu h GLU 2059CO 0.04 -0.18 0.00 2.89 -1.16 0.00 0.00 179.01 180.61 2npu n ARG 2060N -4.12 0.07 -3.13 2.33 1.85 0.90 -3.44 116.66 111.12 2npu n ARG 2060Ca -0.03 0.17 -0.23 0.00 -1.00 0.00 0.00 57.85 56.75 2npu n ARG 2060Cb 0.11 -1.50 -0.05 0.00 -1.05 0.00 0.00 32.46 29.97 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 0.34 4.44 0.00 2.89 0.00 0.52 -5.02 105.19 108.37 2npu n GLY 2061Ca 0.06 -2.24 0.00 0.00 0.00 0.00 0.00 46.02 43.83 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 0.31 0.77 0.02 1.61 -0.04 -1.04 -4.31 135.00 132.31 2npu n PRO 2062Ca 0.27 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.73 2npu n PRO 2062Cb 0.51 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.97 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 -0.19 0.00 -3.61 0.54 7.27 -1.26 -5.07 117.38 115.06 2npu n GLN 2063Ca 0.00 0.00 -0.03 0.00 0.07 0.00 0.00 57.00 57.04 2npu n GLN 2063Cb 0.00 -0.03 -0.01 0.00 2.41 0.00 0.00 30.24 32.61 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 -1.15 0.00 0.57 1.69 -1.32 -1.26 -4.95 115.64 109.21 2npu s THR 2064Ca 0.00 -0.15 0.32 0.00 -1.21 0.00 0.00 61.69 60.64 2npu s THR 2064Cb 0.00 -1.46 0.46 0.00 -1.51 0.00 0.00 72.50 69.98 2npu s THR 2064CO 0.00 0.00 1.81 0.25 -2.21 0.00 0.00 174.62 174.47 2npu h LEU 2065N 2.00 0.00 -0.23 9.08 7.12 -2.02 1.05 115.31 132.32 2npu h LEU 2065Ca -0.20 0.00 -0.13 0.00 0.13 0.00 0.00 57.88 57.68 2npu h LEU 2065Cb 1.20 0.00 -0.00 0.00 -0.53 0.00 0.00 40.66 41.32 2npu h LEU 2065CO 0.26 0.00 -0.37 0.11 -0.13 0.00 0.00 178.44 178.31 2npu h LYS 2066N 0.00 0.65 0.00 1.25 6.56 -1.99 -2.97 116.57 120.07 2npu h LYS 2066Ca 0.40 -0.40 -0.03 0.00 -1.06 0.00 0.00 60.65 59.56 2npu h LYS 2066Cb 1.80 0.04 -0.00 0.00 -0.57 0.00 0.00 32.23 33.50 2npu h LYS 2066CO -0.00 1.01 -0.17 1.49 -2.06 0.00 0.00 179.45 179.72 2npu h GLU 2067N 0.35 0.00 -0.39 3.15 4.57 0.49 -3.07 114.58 119.68 2npu h GLU 2067Ca 0.02 0.00 0.11 0.00 -1.18 0.00 0.00 59.36 58.31 2npu h GLU 2067Cb 0.96 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.53 2npu h GLU 2067CO 0.08 0.17 0.36 1.15 -1.18 0.00 0.00 179.01 179.59 2npu h THR 2068N 0.00 0.51 -0.75 0.32 2.02 0.15 0.14 112.91 115.31 2npu h THR 2068Ca -0.00 0.00 0.11 0.00 0.77 0.00 0.00 66.41 67.28 2npu h THR 2068Cb 0.91 0.72 -0.08 0.00 -1.74 0.00 0.00 68.15 67.97 2npu h THR 2068CO 0.02 0.00 0.37 0.28 0.37 0.00 0.00 175.52 176.56 2npu h SER 2069N 0.00 0.47 0.20 4.18 0.02 -1.63 0.13 113.55 116.92 2npu h SER 2069Ca 0.19 0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 61.20 2npu h SER 2069Cb 0.91 -0.01 0.00 0.00 0.14 0.00 0.00 62.40 63.44 2npu h SER 2069CO -0.00 0.25 -0.10 0.15 -1.14 0.00 0.00 176.83 175.99 2npu h PHE 2070N 0.60 -0.25 -1.05 3.45 3.04 -1.20 0.29 116.94 121.82 2npu h PHE 2070Ca 0.38 -0.01 0.28 0.00 3.98 0.00 0.00 57.97 62.60 2npu h PHE 2070Cb 0.44 0.08 -0.09 0.00 2.56 0.00 0.00 35.95 38.93 2npu h PHE 2070CO -0.11 0.15 0.68 -0.97 -2.02 0.00 0.00 178.31 176.04 2npu h ASN 2071N -0.76 0.42 0.08 0.41 -0.73 -1.33 0.17 115.58 113.85 2npu h ASN 2071Ca -0.03 0.08 -0.15 0.00 1.87 0.00 0.00 56.30 58.08 2npu h ASN 2071Cb 0.51 0.02 0.02 0.00 0.27 0.00 0.00 38.32 39.13 2npu h ASN 2071CO 0.04 0.07 -0.63 1.56 -0.37 0.00 0.00 177.43 178.11 2npu h GLN 2072N 0.37 0.28 -1.30 6.67 4.20 -0.65 1.74 115.11 126.42 2npu h GLN 2072Ca 0.60 -0.41 0.39 0.00 0.06 0.00 0.00 58.65 59.30 2npu h GLN 2072Cb 1.57 0.14 -0.10 0.00 0.30 0.00 0.00 27.48 29.39 2npu h GLN 2072CO -0.30 1.16 0.86 0.00 -0.67 0.00 0.00 178.83 179.88 2npu h ALA 2073N 0.14 2.77 0.00 3.87 0.00 0.25 0.35 119.26 126.63 2npu h ALA 2073Ca -0.10 0.06 -0.16 0.00 0.00 0.00 0.00 54.91 54.71 2npu h ALA 2073Cb 1.45 0.14 -0.03 0.00 0.00 0.00 0.00 17.79 19.35 2npu h ALA 2073CO 0.12 -1.30 -1.74 0.66 0.00 0.00 0.00 179.25 176.99 2npu n TYR 2074N -4.54 0.00 -0.30 0.00 4.01 -0.62 -4.50 117.16 111.21 2npu n TYR 2074Ca 0.33 0.00 0.33 0.00 -0.16 0.00 0.00 57.90 58.41 2npu n TYR 2074Cb 1.33 -0.50 0.57 0.00 -0.31 0.00 0.00 39.34 40.42 2npu n TYR 2074CO 0.00 0.00 0.00 0.78 -0.46 0.00 0.00 176.86 177.18 2npu h GLY 2075N 2.29 0.00 0.42 2.72 0.00 0.49 1.43 103.07 110.41 2npu h GLY 2075Ca -0.23 0.00 -0.12 0.00 0.00 0.00 0.00 47.33 46.97 2npu h GLY 2075CO 0.01 0.00 -0.56 -0.09 0.00 0.00 0.00 176.54 175.90 2npu h ARG 2076N 0.00 0.18 0.05 4.80 9.65 -1.74 -2.58 114.38 124.74 2npu h ARG 2076Ca 0.57 -0.31 -0.00 0.00 -1.10 0.00 0.00 59.98 59.13 2npu h ARG 2076Cb 2.92 0.12 0.00 0.00 -1.39 0.00 0.00 29.97 31.61 2npu h ARG 2076CO -0.01 1.15 -0.02 -0.44 2.80 0.00 0.00 179.97 183.45 2npu h ASP 2077N -0.61 -0.05 -0.95 -3.80 3.32 0.14 -2.01 116.42 112.45 2npu h ASP 2077Ca -0.10 -0.28 0.12 0.00 0.02 0.00 0.00 57.03 56.78 2npu h ASP 2077Cb 1.41 0.01 -0.08 0.00 0.22 0.00 0.00 39.33 40.89 2npu h ASP 2077CO 0.08 0.26 0.58 -0.07 -1.72 0.00 0.00 179.24 178.37 2npu h LEU 2078N -0.37 0.84 -0.13 1.55 4.07 -0.07 1.35 115.31 122.55 2npu h LEU 2078Ca -0.01 0.05 0.02 0.00 0.08 0.00 0.00 57.88 58.02 2npu h LEU 2078Cb 0.34 -0.11 -0.02 0.00 1.08 0.00 0.00 40.66 41.94 2npu h LEU 2078CO 0.01 0.45 0.02 -0.03 -1.08 0.00 0.00 178.44 177.80 2npu h MET 2079N 0.92 0.06 -0.02 1.13 4.05 -1.23 1.55 114.93 121.39 2npu h MET 2079Ca 0.47 -0.00 -0.02 0.00 -0.28 0.00 0.00 59.70 59.87 2npu h MET 2079Cb 0.48 -0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.26 2npu h MET 2079CO -0.27 0.04 -0.07 1.49 0.23 0.00 0.00 176.91 178.34 2npu h GLU 2080N 0.07 0.09 -0.65 0.39 4.81 -0.49 -1.33 114.58 117.47 2npu h GLU 2080Ca 0.06 -0.06 0.04 0.00 -0.13 0.00 0.00 59.36 59.26 2npu h GLU 2080Cb 0.06 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 29.40 2npu h GLU 2080CO -0.09 0.67 0.39 0.00 -0.73 0.00 0.00 179.01 179.26 2npu h ALA 2081N 0.41 0.85 -0.16 2.92 0.00 0.18 -0.07 119.26 123.40 2npu h ALA 2081Ca -0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 2npu h ALA 2081Cb 0.68 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 2npu h ALA 2081CO 0.01 0.12 -0.14 0.37 0.00 0.00 0.00 179.25 179.62 2npu h GLN 2082N 0.76 0.25 -0.23 0.00 -0.00 0.22 -1.20 115.11 114.91 2npu h GLN 2082Ca 0.27 -0.06 -0.12 0.00 -0.00 0.00 0.00 58.65 58.73 2npu h GLN 2082Cb 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 27.48 27.50 2npu h GLN 2082CO -0.13 0.40 -0.38 1.49 0.00 0.00 0.00 178.83 180.21 2npu h GLU 2083N 0.24 0.52 -0.14 1.69 4.81 0.11 0.13 114.58 121.94 2npu h GLU 2083Ca 0.05 -0.25 -0.15 0.00 -0.13 0.00 0.00 59.36 58.88 2npu h GLU 2083Cb 0.39 -0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.76 2npu h GLU 2083CO 0.02 0.82 -0.55 -1.49 -0.73 0.00 0.00 179.01 177.08 2npu h TRP 2084N 0.43 0.51 0.09 0.92 4.06 -0.39 0.20 115.95 121.78 2npu h TRP 2084Ca 0.04 -0.18 -0.00 0.00 2.06 0.00 0.00 58.89 60.80 2npu h TRP 2084Cb 0.86 -0.10 0.00 0.00 -1.00 0.00 0.00 29.16 28.93 2npu h TRP 2084CO 0.03 0.87 -0.04 0.00 -3.56 0.00 0.00 178.44 175.74 2npu h ARG 2086N -0.55 0.40 -0.94 0.00 -0.00 -0.68 0.46 114.38 113.06 2npu h ARG 2086Ca -0.01 -0.02 0.06 0.00 -0.50 0.00 0.00 59.98 59.50 2npu h ARG 2086Cb 0.46 -0.09 -0.06 0.00 0.00 0.00 0.00 29.97 30.28 2npu h ARG 2086CO 0.02 0.26 0.61 -0.22 0.00 0.00 0.00 179.97 180.64 2npu h LYS 2087N 0.41 1.07 -0.30 0.04 3.11 -0.59 -0.45 116.57 119.86 2npu h LYS 2087Ca 0.14 -0.06 -0.18 0.00 -2.81 0.00 0.00 60.65 57.73 2npu h LYS 2087Cb 0.00 -0.24 0.00 0.00 -1.00 0.00 0.00 32.23 30.99 2npu h LYS 2087CO -0.06 0.71 -0.52 -0.92 -2.81 0.00 0.00 179.45 175.84 2npu h TYR 2088N 1.11 1.09 -0.92 1.91 5.03 -0.14 1.48 116.97 126.53 2npu h TYR 2088Ca 0.40 -0.38 0.02 0.00 2.58 0.00 0.00 58.73 61.34 2npu h TYR 2088Cb 0.14 -0.21 -0.05 0.00 1.55 0.00 0.00 36.73 38.17 2npu h TYR 2088CO -0.00 1.21 0.61 0.52 -1.32 0.00 0.00 178.16 179.18 2npu h MET 2089N 0.66 1.19 0.00 1.82 2.86 0.90 1.12 114.93 123.48 2npu h MET 2089Ca 0.02 -0.07 -0.13 0.00 -2.06 0.00 0.00 59.70 57.46 2npu h MET 2089Cb 1.13 -0.27 -0.02 0.00 0.06 0.00 0.00 31.60 32.50 2npu h MET 2089CO 0.12 0.79 -0.88 0.87 1.06 0.00 0.00 176.91 178.86 2npu h LYS 2090N 1.22 0.00 0.21 1.72 1.79 -1.06 -3.41 116.57 117.04 2npu h LYS 2090Ca 0.34 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.80 2npu h LYS 2090Cb -0.11 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.54 2npu h LYS 2090CO -0.08 0.62 -0.10 1.03 -1.08 0.00 0.00 179.45 179.84 2npu h SER 2091N -1.00 -0.24 -0.28 0.86 0.87 0.21 -3.50 113.55 110.48 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 0.96 0.06 0.00 0.00 -0.44 0.00 0.00 62.40 62.98 2npu h SER 2091CO -0.12 -0.13 0.00 0.61 -0.53 0.00 0.00 176.83 176.66 2npu n GLY 2092N -0.36 -0.44 3.15 5.77 0.00 0.39 -4.99 105.19 108.72 2npu n GLY 2092Ca -0.03 -0.70 0.04 0.00 0.00 0.00 0.00 46.02 45.32 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 -1.24 0.32 1.61 2.47 -1.26 -5.02 114.94 111.82 2npu s ASN 2093Ca 0.00 0.69 0.10 0.00 0.42 0.00 0.00 52.86 54.07 2npu s ASN 2093Cb 0.00 2.01 0.95 0.00 -1.45 0.00 0.00 41.25 42.76 2npu s ASN 2093CO 0.00 -0.23 1.68 0.58 -3.72 0.00 0.00 177.10 175.40 2npu h VAL 2094N 5.86 0.37 -0.90 -5.21 2.07 -1.98 1.07 116.25 117.53 2npu h VAL 2094Ca -0.19 -0.13 0.20 0.00 0.82 0.00 0.00 66.70 67.40 2npu h VAL 2094Cb 1.17 -0.03 -0.11 0.00 -1.52 0.00 0.00 31.29 30.79 2npu h VAL 2094CO 0.18 0.07 0.44 0.50 0.02 0.00 0.00 177.57 178.78 2npu h LYS 2095N 0.36 0.50 -0.35 1.57 3.64 -1.98 1.42 116.57 121.73 2npu h LYS 2095Ca 0.67 -0.03 -0.15 0.00 -1.27 0.00 0.00 60.65 59.87 2npu h LYS 2095Cb 1.43 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 33.13 2npu h LYS 2095CO -0.58 0.33 -0.37 -0.44 -2.27 0.00 0.00 179.45 176.12 2npu h ASP 2096N 0.52 0.94 -0.51 4.20 3.45 0.81 -1.34 116.42 124.49 2npu h ASP 2096Ca 0.54 -0.47 -0.03 0.00 0.43 0.00 0.00 57.03 57.49 2npu h ASP 2096Cb 0.93 -0.27 -0.02 0.00 -0.56 0.00 0.00 39.33 39.41 2npu h ASP 2096CO -0.46 1.22 0.19 0.25 -1.57 0.00 0.00 179.24 178.88 2npu h LEU 2097N 0.68 0.71 -0.38 1.55 6.46 0.67 0.12 115.31 125.12 2npu h LEU 2097Ca 0.05 -0.18 -0.00 0.00 -0.12 0.00 0.00 57.88 57.64 2npu h LEU 2097Cb 0.97 -0.18 -0.02 0.00 -0.73 0.00 0.00 40.66 40.69 2npu h LEU 2097CO 0.09 0.69 0.23 0.74 -0.62 0.00 0.00 178.44 179.57 2npu h THR 2098N 0.68 1.13 -0.52 1.05 2.02 0.18 0.56 112.91 118.00 2npu h THR 2098Ca 0.17 -0.29 -0.02 0.00 0.77 0.00 0.00 66.41 67.03 2npu h THR 2098Cb 0.21 0.64 -0.02 0.00 -1.74 0.00 0.00 68.15 67.24 2npu h THR 2098CO -0.01 0.13 0.24 1.56 0.37 0.00 0.00 175.52 177.80 2npu h GLN 2099N 0.49 0.77 -0.46 6.66 1.08 -0.97 0.15 115.11 122.82 2npu h GLN 2099Ca 0.13 -0.12 -0.05 0.00 -1.45 0.00 0.00 58.65 57.16 2npu h GLN 2099Cb 0.01 -0.13 -0.02 0.00 -0.05 0.00 0.00 27.48 27.29 2npu h GLN 2099CO -0.03 0.65 0.09 0.00 -0.95 0.00 0.00 178.83 178.59 2npu h ALA 2100N 1.08 0.61 -0.05 3.87 0.00 -0.42 -0.69 119.26 123.67 2npu h ALA 2100Ca 0.18 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 2npu h ALA 2100Cb 0.15 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 2npu h ALA 2100CO -0.02 0.32 -0.09 -1.49 0.00 0.00 0.00 179.25 177.97 2npu h TRP 2101N 0.63 0.07 -0.01 0.00 4.06 0.46 -1.30 115.95 119.85 2npu h TRP 2101Ca 0.14 -0.00 -0.00 0.00 2.06 0.00 0.00 58.89 61.09 2npu h TRP 2101Cb 0.36 -0.02 -0.00 0.00 -1.00 0.00 0.00 29.16 28.50 2npu h TRP 2101CO 0.02 0.16 -0.00 0.22 -3.56 0.00 0.00 178.44 175.28 2npu h ASP 2102N 0.07 0.03 -0.21 -3.49 3.58 0.23 0.42 116.42 117.04 2npu h ASP 2102Ca 0.01 -0.38 0.05 0.00 0.42 0.00 0.00 57.03 57.14 2npu h ASP 2102Cb 0.21 -0.01 -0.05 0.00 1.72 0.00 0.00 39.33 41.20 2npu h ASP 2102CO 0.01 0.40 -0.13 -0.07 -2.88 0.00 0.00 179.24 176.57 2npu h LEU 2103N -0.34 -0.43 -0.47 2.28 3.38 -0.47 -1.28 115.31 117.97 2npu h LEU 2103Ca 0.00 0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.09 2npu h LEU 2103Cb 0.39 0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.33 2npu h LEU 2103CO 0.00 -0.17 0.28 1.88 0.09 0.00 0.00 178.44 180.52 2npu h TYR 2104N -0.12 0.52 -0.59 1.13 0.05 -1.22 -1.89 116.97 114.85 2npu h TYR 2104Ca 0.12 0.02 0.12 0.00 0.05 0.00 0.00 58.73 59.03 2npu h TYR 2104Cb 0.30 -0.17 -0.10 0.00 1.01 0.00 0.00 36.73 37.78 2npu h TYR 2104CO -0.29 0.30 0.03 -0.92 -1.05 0.00 0.00 178.16 176.23 2npu h TYR 2105N 0.56 0.02 -0.45 4.88 5.03 -0.03 0.39 116.97 127.36 2npu h TYR 2105Ca 0.19 0.04 -0.00 0.00 2.58 0.00 0.00 58.73 61.54 2npu h TYR 2105Cb 0.02 0.08 -0.02 0.00 1.55 0.00 0.00 36.73 38.36 2npu h TYR 2105CO -0.07 -0.12 0.27 1.25 -1.32 0.00 0.00 178.16 178.16 2npu h HIS 2106N 0.15 0.60 0.37 -3.82 2.76 -0.80 1.13 115.15 115.53 2npu h HIS 2106Ca 0.31 -0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.47 2npu h HIS 2106Cb 0.48 -0.20 -0.02 0.00 1.55 0.00 0.00 27.41 29.23 2npu h HIS 2106CO -0.33 0.43 -0.31 0.28 -1.30 0.00 0.00 177.93 176.71 2npu h VAL 2107N 0.60 0.36 0.00 5.26 2.07 -0.23 0.34 116.25 124.64 2npu h VAL 2107Ca 0.16 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.64 2npu h VAL 2107Cb 0.01 0.36 -0.01 0.00 -1.52 0.00 0.00 31.29 30.14 2npu h VAL 2107CO -0.03 0.00 -0.21 -0.26 0.02 0.00 0.00 177.57 177.09 2npu h PHE 2108N -0.68 0.00 0.00 1.57 -1.00 -0.11 -1.47 116.94 115.24 2npu h PHE 2108Ca -0.03 0.00 -0.07 0.00 2.81 0.00 0.00 57.97 60.68 2npu h PHE 2108Cb 0.60 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.15 2npu h PHE 2108CO -0.16 0.21 -0.32 0.00 -1.61 0.00 0.00 178.31 176.44 2npu h ARG 2109N 0.00 0.00 0.00 1.51 3.08 0.22 -2.39 114.38 116.81 2npu h ARG 2109Ca -0.00 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.05 2npu h ARG 2109Cb 0.45 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.50 2npu h ARG 2109CO 0.03 0.32 -0.00 0.00 -1.07 0.00 0.00 179.97 179.25 2npu h ARG 2110N 0.00 -0.00 0.00 0.04 2.47 0.67 0.52 114.38 118.07 2npu h ARG 2110Ca -0.00 0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.72 2npu h ARG 2110Cb 0.95 0.00 -0.00 0.00 -1.65 0.00 0.00 29.97 29.27 2npu h ARG 2110CO 0.04 0.89 -0.00 -0.84 0.56 0.00 0.00 179.97 180.62 2npu h ILE 2111N -0.92 0.68 0.00 2.04 3.07 -1.45 -2.53 117.51 118.40 2npu h ILE 2111Ca -0.00 -0.01 -0.04 0.00 1.55 0.00 0.00 64.86 66.35 2npu h ILE 2111Cb 0.90 1.01 -0.01 0.00 -0.27 0.00 0.00 36.82 38.45 2npu h ILE 2111CO 0.00 0.00 -0.25 -1.28 -1.05 0.00 0.00 178.15 175.57 2npu h SER 2112N 0.00 0.00 -1.38 2.16 0.87 -1.45 -3.46 113.55 110.29 2npu h SER 2112Ca -0.00 -0.74 -0.68 0.00 -1.23 0.00 0.00 61.79 59.14 2npu h SER 2112Cb 0.01 0.00 0.09 0.00 -0.44 0.00 0.00 62.40 62.06 2npu h SER 2112CO 0.00 1.01 -0.15 0.29 -0.53 0.00 0.00 176.83 177.46 2npu n LYS 2113N -4.60 0.41 0.00 2.24 4.76 0.17 -5.09 118.16 116.05 2npu n LYS 2113Ca -0.13 0.15 0.00 0.00 -2.87 0.00 0.00 58.31 55.46 2npu n LYS 2113Cb 0.44 -1.41 0.00 0.00 -1.84 0.00 0.00 35.03 32.23 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 -1.37 0.00 0.00 177.40 177.07