#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 1.49 0.00 0.03 -0.58 -1.26 -5.05 120.64 115.27 2npu n GLU 2015Ca 0.00 -0.78 0.00 0.00 -0.42 0.00 0.00 57.16 55.96 2npu n GLU 2015Cb 0.00 -1.12 0.00 0.00 -0.57 0.00 0.00 31.44 29.75 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 2npu n LEU 2016N 0.05 0.00 -4.07 -4.62 7.99 -1.26 -4.67 117.00 110.42 2npu n LEU 2016Ca 0.05 0.00 -0.24 0.00 -0.01 0.00 0.00 56.01 55.81 2npu n LEU 2016Cb 0.22 0.00 0.12 0.00 -0.11 0.00 0.00 43.42 43.66 2npu n LEU 2016CO 0.10 0.00 -0.51 0.00 -1.51 0.00 0.00 177.39 175.47 2npu n ILE 2017N 0.00 0.00 -3.61 -0.08 0.13 -1.26 -4.99 119.36 109.55 2npu n ILE 2017Ca 0.00 -0.11 -0.29 0.00 -1.10 0.00 0.00 62.75 61.25 2npu n ILE 2017Cb 0.00 -0.40 -0.15 0.00 -0.84 0.00 0.00 39.64 38.25 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 2.80 0.00 0.00 176.55 179.22 2npu s ARG 2018N -3.10 0.43 0.22 9.51 1.81 -1.26 -5.12 118.95 121.44 2npu s ARG 2018Ca 0.39 -0.82 -0.28 0.00 -1.72 0.00 0.00 55.73 53.30 2npu s ARG 2018Cb -0.04 -1.49 -0.16 0.00 -0.45 0.00 0.00 34.95 32.81 2npu s ARG 2018CO 0.46 -1.03 0.69 1.55 -0.68 0.00 0.00 175.30 176.29 2npu n VAL 2019N 4.97 1.95 0.00 3.52 3.14 -1.26 -4.94 118.33 125.71 2npu n VAL 2019Ca -0.03 -0.49 0.00 0.00 -2.96 0.00 0.00 64.34 60.86 2npu n VAL 2019Cb 0.41 -0.31 0.00 0.00 -1.06 0.00 0.00 33.84 32.88 2npu n VAL 2019CO 0.00 0.00 0.00 -0.81 -6.46 0.00 0.00 176.83 169.56 2npu n PRO 2020N 0.94 0.00 -1.53 1.45 -0.04 -1.26 -4.57 135.00 129.99 2npu n PRO 2020Ca 0.15 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.41 2npu n PRO 2020Cb 0.27 -0.48 -0.15 0.00 -0.04 0.00 0.00 33.50 33.10 2npu n PRO 2020CO 0.00 0.00 0.00 0.44 -0.04 0.00 0.00 175.50 175.90 2npu n ILE 2021N -0.35 -0.01 -2.13 0.52 -6.64 -1.26 -4.17 119.36 105.32 2npu n ILE 2021Ca 0.00 -0.48 0.00 0.00 -1.77 0.00 0.00 62.75 60.50 2npu n ILE 2021Cb 0.00 -1.00 0.00 0.00 -1.44 0.00 0.00 39.64 37.20 2npu n ILE 2021CO 0.00 0.00 0.00 -0.11 -1.77 0.00 0.00 176.55 174.67 2npu n LEU 2022N 11.78 0.00 0.00 7.28 -0.00 -1.26 -5.01 117.00 129.79 2npu n LEU 2022Ca 0.58 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 56.46 2npu n LEU 2022Cb 0.27 0.00 -0.10 0.00 -0.00 0.00 0.00 43.42 43.60 2npu n LEU 2022CO 0.84 0.00 0.59 -0.50 -0.00 0.00 0.00 177.39 178.33 2npu h TRP 2023N 0.00 -0.05 -0.37 1.96 4.06 -1.93 -2.67 115.95 116.95 2npu h TRP 2023Ca 0.00 -0.00 0.11 0.00 2.06 0.00 0.00 58.89 61.06 2npu h TRP 2023Cb 0.00 0.02 -0.01 0.00 -1.00 0.00 0.00 29.16 28.16 2npu h TRP 2023CO 0.00 0.44 0.72 0.45 -3.56 0.00 0.00 178.44 176.49 2npu h HIS 2024N -0.57 0.00 -0.23 0.49 3.86 -1.91 1.74 115.15 118.53 2npu h HIS 2024Ca -0.01 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.06 2npu h HIS 2024Cb 0.51 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.98 2npu h HIS 2024CO 0.10 0.00 -0.45 1.49 0.86 0.00 0.00 177.93 179.92 2npu h GLU 2025N 0.00 0.60 -0.00 2.45 4.81 -1.63 -1.25 114.58 119.55 2npu h GLU 2025Ca 0.18 -0.33 -0.19 0.00 -0.13 0.00 0.00 59.36 58.89 2npu h GLU 2025Cb 1.62 0.02 -0.01 0.00 0.63 0.00 0.00 28.75 31.01 2npu h GLU 2025CO -0.00 0.93 -0.86 0.00 -0.73 0.00 0.00 179.01 178.35 2npu h MET 2026N 0.48 0.21 -0.30 1.92 -0.00 0.26 -0.93 114.93 116.57 2npu h MET 2026Ca 0.03 -0.22 -0.08 0.00 -0.00 0.00 0.00 59.70 59.43 2npu h MET 2026Cb 0.98 0.06 -0.01 0.00 -0.00 0.00 0.00 31.60 32.63 2npu h MET 2026CO 0.09 0.94 -0.12 -1.49 -0.00 0.00 0.00 176.91 176.34 2npu h TRP 2027N 0.12 0.70 0.71 -0.10 4.06 -1.27 1.34 115.95 121.50 2npu h TRP 2027Ca -0.04 -0.16 -0.03 0.00 2.06 0.00 0.00 58.89 60.71 2npu h TRP 2027Cb 1.48 -0.16 0.01 0.00 -1.00 0.00 0.00 29.16 29.48 2npu h TRP 2027CO 0.03 0.82 -0.34 0.45 -3.56 0.00 0.00 178.44 175.84 2npu h HIS 2028N 0.37 -0.88 -0.56 0.49 3.86 -1.22 -1.66 115.15 115.54 2npu h HIS 2028Ca 0.07 -0.02 -0.01 0.00 -1.16 0.00 0.00 60.37 59.25 2npu h HIS 2028Cb 0.63 0.29 -0.03 0.00 1.06 0.00 0.00 27.41 29.36 2npu h HIS 2028CO 0.06 -0.53 0.31 1.05 0.86 0.00 0.00 177.93 179.68 2npu h GLU 2029N -1.20 0.77 0.41 2.45 -0.00 -1.21 -0.93 114.58 114.87 2npu h GLU 2029Ca -0.10 -0.07 -0.01 0.00 -0.00 0.00 0.00 59.36 59.18 2npu h GLU 2029Cb 0.75 -0.16 -0.01 0.00 -0.00 0.00 0.00 28.75 29.32 2npu h GLU 2029CO 0.16 0.56 -0.38 0.78 -0.00 0.00 0.00 179.01 180.13 2npu h GLY 2030N 0.84 -1.12 1.66 1.06 0.00 0.19 -1.31 103.07 104.39 2npu h GLY 2030Ca 0.20 0.51 0.04 0.00 0.00 0.00 0.00 47.33 48.07 2npu h GLY 2030CO -0.03 -0.35 0.15 1.41 0.00 0.00 0.00 176.54 177.71 2npu h LEU 2031N -0.78 0.11 -0.31 3.11 3.38 -1.17 0.27 115.31 119.92 2npu h LEU 2031Ca -0.05 -0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.97 2npu h LEU 2031Cb 0.66 -0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.34 2npu h LEU 2031CO -0.03 0.07 -0.01 -0.08 0.09 0.00 0.00 178.44 178.49 2npu h GLU 2032N 0.12 0.08 0.10 1.13 4.81 -0.33 2.09 114.58 122.58 2npu h GLU 2032Ca 0.09 -0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 59.16 2npu h GLU 2032Cb 0.22 -0.02 0.02 0.00 0.63 0.00 0.00 28.75 29.60 2npu h GLU 2032CO -0.01 0.05 -0.70 1.49 -0.73 0.00 0.00 179.01 179.11 2npu h GLU 2033N 0.08 0.29 -0.36 1.92 4.81 -0.28 -1.62 114.58 119.43 2npu h GLU 2033Ca 0.15 -0.45 0.03 0.00 -0.13 0.00 0.00 59.36 58.95 2npu h GLU 2033Cb 0.20 0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.71 2npu h GLU 2033CO -0.26 1.19 0.18 0.00 -0.73 0.00 0.00 179.01 179.39 2npu h ALA 2034N 0.13 0.44 -0.63 2.92 0.00 -0.31 -0.04 119.26 121.77 2npu h ALA 2034Ca -0.12 0.01 -0.09 0.00 0.00 0.00 0.00 54.91 54.71 2npu h ALA 2034Cb 1.51 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 19.23 2npu h ALA 2034CO 0.13 -0.20 0.03 0.66 0.00 0.00 0.00 179.25 179.87 2npu h SER 2035N 0.36 1.06 -0.86 0.00 4.64 0.33 -0.89 113.55 118.19 2npu h SER 2035Ca 0.15 -0.29 0.07 0.00 -0.47 0.00 0.00 61.79 61.25 2npu h SER 2035Cb 0.07 -0.29 -0.06 0.00 -0.31 0.00 0.00 62.40 61.81 2npu h SER 2035CO -0.11 1.10 0.53 0.03 -0.87 0.00 0.00 176.83 177.51 2npu h ARG 2036N 1.00 0.93 -0.13 4.77 3.08 -0.52 2.00 114.38 125.51 2npu h ARG 2036Ca 0.18 -0.06 -0.16 0.00 0.07 0.00 0.00 59.98 60.02 2npu h ARG 2036Cb 0.54 -0.21 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 2npu h ARG 2036CO 0.03 0.62 -0.59 -0.07 -1.07 0.00 0.00 179.97 178.88 2npu h LEU 2037N 0.96 0.49 0.19 3.04 3.38 -0.72 1.34 115.31 123.99 2npu h LEU 2037Ca 0.38 -0.28 -0.01 0.00 0.09 0.00 0.00 57.88 58.07 2npu h LEU 2037Cb 0.20 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.81 2npu h LEU 2037CO -0.18 0.97 -0.09 0.22 0.09 0.00 0.00 178.44 179.45 2npu h TYR 2038N 0.33 -0.24 -0.04 1.13 3.20 0.30 -1.05 116.97 120.60 2npu h TYR 2038Ca -0.00 -0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.77 2npu h TYR 2038Cb 1.12 0.08 0.01 0.00 1.54 0.00 0.00 36.73 39.48 2npu h TYR 2038CO 0.04 0.12 -0.32 0.74 -1.64 0.00 0.00 178.16 177.10 2npu h PHE 2039N -0.95 0.40 0.80 -3.82 0.04 0.31 -3.36 116.94 110.36 2npu h PHE 2039Ca -0.03 -0.19 -0.04 0.00 2.80 0.00 0.00 57.97 60.51 2npu h PHE 2039Cb 0.47 -0.06 0.01 0.00 2.20 0.00 0.00 35.95 38.57 2npu h PHE 2039CO 0.07 0.95 -0.38 0.78 -0.60 0.00 0.00 178.31 179.12 2npu h GLY 2040N -0.26 -1.12 -0.02 -1.45 0.00 0.17 -3.47 103.07 96.93 2npu h GLY 2040Ca -0.03 0.42 -0.03 0.00 0.00 0.00 0.00 47.33 47.69 2npu h GLY 2040CO 0.07 -0.41 -0.02 1.18 0.00 0.00 0.00 176.54 177.36 2npu n GLU 2041N -5.49 1.79 -0.40 4.80 -0.58 -0.40 -5.00 120.64 115.36 2npu n GLU 2041Ca -0.14 -0.16 0.06 0.00 -0.42 0.00 0.00 57.16 56.51 2npu n GLU 2041Cb 0.43 0.03 0.20 0.00 -0.57 0.00 0.00 31.44 31.53 2npu n GLU 2041CO 0.00 0.00 0.00 -2.13 -0.48 0.00 0.00 177.13 174.52 2npu n ARG 2042N -0.22 2.00 -3.17 3.49 3.00 -1.19 -3.84 116.66 116.73 2npu n ARG 2042Ca -0.01 -2.86 -0.45 0.00 -0.00 0.00 0.00 57.85 54.53 2npu n ARG 2042Cb 0.03 -1.70 0.00 0.00 0.00 0.00 0.00 32.46 30.79 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 -1.02 5.46 0.30 6.15 4.13 -1.23 -4.80 115.26 124.26 2npu n ASN 2043Ca 0.21 -3.04 0.19 0.00 1.68 0.00 0.00 54.58 53.62 2npu n ASN 2043Cb 0.81 -1.44 0.99 0.00 -1.54 0.00 0.00 39.78 38.60 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 3.96 0.15 -0.99 2.41 2.07 -1.89 -0.01 116.25 121.94 2npu h VAL 2044Ca 0.23 0.00 0.14 0.00 0.82 0.00 0.00 66.70 67.89 2npu h VAL 2044Cb 0.85 0.86 -0.09 0.00 -1.52 0.00 0.00 31.29 31.39 2npu h VAL 2044CO 1.12 0.00 0.61 0.07 0.02 0.00 0.00 177.57 179.39 2npu h LYS 2045N 0.00 0.88 0.12 1.57 5.09 -1.96 -1.31 116.57 120.95 2npu h LYS 2045Ca 0.02 -0.05 0.02 0.00 0.09 0.00 0.00 60.65 60.73 2npu h LYS 2045Cb 0.33 -0.20 -0.04 0.00 0.10 0.00 0.00 32.23 32.42 2npu h LYS 2045CO -0.00 0.58 -0.34 0.78 -2.09 0.00 0.00 179.45 178.38 2npu h GLY 2046N 0.91 -0.66 0.60 0.07 0.00 -1.37 0.37 103.07 102.98 2npu h GLY 2046Ca 0.52 0.41 0.08 0.00 0.00 0.00 0.00 47.33 48.33 2npu h GLY 2046CO -0.30 -0.25 0.42 1.98 0.00 0.00 0.00 176.54 178.39 2npu h MET 2047N -0.57 0.73 -0.82 4.80 1.85 -1.47 0.14 114.93 119.59 2npu h MET 2047Ca 0.03 -0.04 -0.04 0.00 -0.61 0.00 0.00 59.70 59.04 2npu h MET 2047Cb 0.60 -0.16 -0.04 0.00 0.43 0.00 0.00 31.60 32.43 2npu h MET 2047CO -0.21 0.48 0.36 0.74 -0.40 0.00 0.00 176.91 177.89 2npu h PHE 2048N 0.75 1.22 0.00 1.39 0.04 -0.60 -0.88 116.94 118.86 2npu h PHE 2048Ca 0.35 -0.07 0.00 0.00 2.80 0.00 0.00 57.97 61.04 2npu h PHE 2048Cb 0.27 -0.37 0.00 0.00 2.20 0.00 0.00 35.95 38.05 2npu h PHE 2048CO -0.07 0.90 0.00 0.39 -0.60 0.00 0.00 178.31 178.93 2npu n GLU 2049N -4.29 0.17 -0.02 1.51 1.02 0.12 -0.20 120.64 118.96 2npu n GLU 2049Ca 0.08 0.25 -0.19 0.00 -0.02 0.00 0.00 57.16 57.28 2npu n GLU 2049Cb 0.16 -1.74 -0.14 0.00 -0.02 0.00 0.00 31.44 29.71 2npu n GLU 2049CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 2npu h VAL 2050N 0.00 1.43 0.03 2.62 2.07 0.52 -3.33 116.25 119.59 2npu h VAL 2050Ca 0.00 -2.40 -0.15 0.00 0.82 0.00 0.00 66.70 64.97 2npu h VAL 2050Cb 0.53 3.04 0.01 0.00 -1.52 0.00 0.00 31.29 33.35 2npu h VAL 2050CO 0.00 0.63 -0.60 -0.07 0.02 0.00 0.00 177.57 177.55 2npu h LEU 2051N -0.64 0.48 -0.70 2.57 4.07 -1.18 -2.46 115.31 117.44 2npu h LEU 2051Ca -0.16 -0.81 0.09 0.00 0.08 0.00 0.00 57.88 57.09 2npu h LEU 2051Cb 1.42 -0.15 -0.10 0.00 1.08 0.00 0.00 40.66 42.90 2npu h LEU 2051CO 0.04 1.23 -0.32 -0.62 -1.08 0.00 0.00 178.44 177.68 2npu n GLU 2052N -4.23 -0.21 -0.01 1.13 4.71 0.73 0.30 120.64 123.04 2npu n GLU 2052Ca -0.11 1.08 -0.12 0.00 -0.01 0.00 0.00 57.16 58.00 2npu n GLU 2052Cb 0.68 -1.59 -0.10 0.00 -1.01 0.00 0.00 31.44 29.42 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 -0.07 -0.20 3.49 0.13 -1.67 -0.12 132.00 133.56 2npu h PRO 2053Ca 0.20 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 65.38 2npu h PRO 2053Cb 0.38 0.02 -0.07 0.00 0.13 0.00 0.00 31.00 31.45 2npu h PRO 2053CO -0.69 0.55 -0.44 -0.07 -0.23 0.00 0.00 178.00 177.13 2npu h LEU 2054N -0.82 -1.39 0.27 1.56 4.07 -0.44 1.55 115.31 120.11 2npu h LEU 2054Ca -0.01 0.19 -0.01 0.00 0.08 0.00 0.00 57.88 58.13 2npu h LEU 2054Cb 0.65 0.57 0.00 0.00 1.08 0.00 0.00 40.66 42.97 2npu h LEU 2054CO 0.01 -0.42 -0.13 0.45 -1.08 0.00 0.00 178.44 177.27 2npu h HIS 2055N -0.46 -0.34 -0.49 1.13 3.86 0.45 -2.04 115.15 117.26 2npu h HIS 2055Ca 0.09 -0.01 0.10 0.00 -1.16 0.00 0.00 60.37 59.39 2npu h HIS 2055Cb 0.62 0.11 -0.10 0.00 1.06 0.00 0.00 27.41 29.11 2npu h HIS 2055CO -0.53 -0.21 -0.16 0.00 0.86 0.00 0.00 177.93 177.89 2npu h ALA 2056N 0.37 0.26 -0.98 2.45 0.00 -0.23 0.30 119.26 121.43 2npu h ALA 2056Ca -0.04 0.19 0.19 0.00 0.00 0.00 0.00 54.91 55.24 2npu h ALA 2056Cb 0.28 0.44 -0.09 0.00 0.00 0.00 0.00 17.79 18.42 2npu h ALA 2056CO 0.06 -0.48 0.61 1.98 0.00 0.00 0.00 179.25 181.42 2npu h MET 2057N -0.05 0.69 -0.43 0.00 -1.53 0.25 0.23 114.93 114.09 2npu h MET 2057Ca 0.24 -0.04 -0.09 0.00 -3.44 0.00 0.00 59.70 56.36 2npu h MET 2057Cb 0.41 -0.16 -0.02 0.00 -0.55 0.00 0.00 31.60 31.29 2npu h MET 2057CO -0.53 0.45 -0.11 0.52 0.14 0.00 0.00 176.91 177.38 2npu h MET 2058N 0.71 0.78 0.31 0.39 2.86 0.26 1.68 114.93 121.91 2npu h MET 2058Ca 0.55 -0.26 -0.02 0.00 -2.06 0.00 0.00 59.70 57.91 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 -0.32 0.86 -0.15 0.93 1.06 0.00 0.00 176.91 179.29 2npu h GLU 2059N 0.70 -0.40 -0.33 1.72 4.39 0.64 -1.61 114.58 119.69 2npu h GLU 2059Ca 0.12 0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.77 2npu h GLU 2059Cb 0.60 0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 29.32 2npu h GLU 2059CO 0.04 -0.27 -0.10 0.07 -1.16 0.00 0.00 179.01 177.59 2npu h ARG 2060N -0.71 0.56 -2.96 2.33 0.11 -0.95 -3.33 114.38 109.42 2npu h ARG 2060Ca -0.04 -0.16 -0.62 0.00 0.10 0.00 0.00 59.98 59.26 2npu h ARG 2060Cb 0.32 -0.06 -0.41 0.00 1.11 0.00 0.00 29.97 30.93 2npu h ARG 2060CO 0.07 0.66 -0.66 0.20 0.10 0.00 0.00 179.97 180.34 2npu s GLY 2061N -3.89 2.55 0.00 0.08 0.00 0.57 -5.01 107.32 101.62 2npu s GLY 2061Ca -0.08 -3.51 0.00 0.00 0.00 0.00 0.00 44.72 41.14 2npu s GLY 2061CO 0.78 1.29 0.00 -1.55 0.00 0.00 0.00 173.10 173.62 2npu n PRO 2062N 2.25 0.00 0.00 2.90 -0.04 -0.61 -3.71 135.00 135.80 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 0.37 -0.08 0.00 0.00 -0.04 0.00 0.00 33.50 33.76 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 0.00 0.00 -1.74 0.54 1.13 -1.26 -4.94 117.38 111.11 2npu n GLN 2063Ca 0.00 0.00 -0.01 0.00 -1.94 0.00 0.00 57.00 55.05 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 30.24 30.35 2npu n GLN 2063CO 0.00 0.00 0.00 -2.37 -1.44 0.00 0.00 177.06 173.25 2npu n THR 2064N 0.00 0.00 0.28 5.09 5.66 -1.26 -4.97 114.28 119.08 2npu n THR 2064Ca 0.00 -0.10 0.12 0.00 -3.05 0.00 0.00 64.05 61.02 2npu n THR 2064Cb 0.00 0.12 0.78 0.00 -1.55 0.00 0.00 70.33 69.68 2npu n THR 2064CO 0.00 0.00 0.00 0.25 -3.05 0.00 0.00 175.07 172.27 2npu h LEU 2065N 0.00 0.00 -0.02 1.09 7.12 -2.02 0.71 115.31 122.19 2npu h LEU 2065Ca -0.04 0.00 -0.01 0.00 0.13 0.00 0.00 57.88 57.96 2npu h LEU 2065Cb 0.19 0.00 -0.00 0.00 -0.53 0.00 0.00 40.66 40.32 2npu h LEU 2065CO 0.06 0.04 -0.01 0.50 -0.13 0.00 0.00 178.44 178.89 2npu h LYS 2066N 0.00 0.04 0.00 1.25 3.64 -2.03 -3.01 116.57 116.46 2npu h LYS 2066Ca -0.00 -0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.36 2npu h LYS 2066Cb 0.08 -0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 31.90 2npu h LYS 2066CO 0.00 0.48 -0.00 0.93 -2.27 0.00 0.00 179.45 178.59 2npu h GLU 2067N -0.40 0.00 -0.48 1.90 4.39 -1.71 -3.09 114.58 115.19 2npu h GLU 2067Ca 0.00 0.00 0.14 0.00 0.34 0.00 0.00 59.36 59.84 2npu h GLU 2067Cb 0.47 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.10 2npu h GLU 2067CO 0.00 0.00 0.43 1.15 -1.16 0.00 0.00 179.01 179.44 2npu h THR 2068N 0.00 0.50 -0.09 1.13 2.02 0.55 0.28 112.91 117.29 2npu h THR 2068Ca -0.00 0.00 -0.23 0.00 0.77 0.00 0.00 66.41 66.95 2npu h THR 2068Cb 0.77 0.68 0.01 0.00 -1.74 0.00 0.00 68.15 67.87 2npu h THR 2068CO 0.00 0.00 -0.84 -1.28 0.37 0.00 0.00 175.52 173.77 2npu h SER 2069N 0.00 0.89 0.11 4.18 0.87 -1.62 -1.53 113.55 116.44 2npu h SER 2069Ca 0.23 -0.67 -0.01 0.00 -1.23 0.00 0.00 61.79 60.11 2npu h SER 2069Cb 1.08 -0.27 0.00 0.00 -0.44 0.00 0.00 62.40 62.78 2npu h SER 2069CO -0.00 1.43 -0.05 0.15 -0.53 0.00 0.00 176.83 177.83 2npu h PHE 2070N 0.42 -0.13 0.00 2.24 3.04 -0.68 1.56 116.94 123.39 2npu h PHE 2070Ca -0.08 -0.00 -0.04 0.00 3.98 0.00 0.00 57.97 61.83 2npu h PHE 2070Cb 1.48 0.04 -0.01 0.00 2.56 0.00 0.00 35.95 40.03 2npu h PHE 2070CO 0.10 0.07 -0.19 -0.97 -2.02 0.00 0.00 178.31 175.30 2npu h ASN 2071N -0.32 0.00 0.03 0.41 -1.24 -1.31 -2.51 115.58 110.65 2npu h ASN 2071Ca -0.01 0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.99 2npu h ASN 2071Cb 0.26 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.31 2npu h ASN 2071CO 0.02 0.19 -0.01 1.56 -1.29 0.00 0.00 177.43 177.90 2npu h GLN 2072N 0.00 -0.03 -0.88 6.67 1.08 -0.84 1.66 115.11 122.77 2npu h GLN 2072Ca -0.00 0.00 0.18 0.00 -1.45 0.00 0.00 58.65 57.38 2npu h GLN 2072Cb 0.36 0.01 -0.17 0.00 -0.05 0.00 0.00 27.48 27.63 2npu h GLN 2072CO 0.03 0.62 -0.19 0.00 -0.95 0.00 0.00 178.83 178.34 2npu h ALA 2073N -0.23 0.63 0.00 3.87 0.00 0.24 0.38 119.26 124.15 2npu h ALA 2073Ca -0.00 0.34 0.00 0.00 0.00 0.00 0.00 54.91 55.24 2npu h ALA 2073Cb 0.67 0.65 0.00 0.00 0.00 0.00 0.00 17.79 19.11 2npu h ALA 2073CO 0.01 -0.41 -1.14 0.66 0.00 0.00 0.00 179.25 178.37 2npu n TYR 2074N -5.55 0.24 -0.30 0.00 4.01 -0.96 -4.33 117.16 110.27 2npu n TYR 2074Ca 0.14 0.07 0.28 0.00 -0.16 0.00 0.00 57.90 58.23 2npu n TYR 2074Cb 0.47 -0.43 0.51 0.00 -0.31 0.00 0.00 39.34 39.58 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 -0.77 0.07 2.72 0.00 0.57 0.14 105.19 109.28 2npu n GLY 2075Ca 0.01 0.77 -0.12 0.00 0.00 0.00 0.00 46.02 46.69 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 0.00 -0.06 1.61 1.12 -1.75 -2.85 114.38 112.45 2npu h ARG 2076Ca 0.76 0.00 0.04 0.00 -1.11 0.00 0.00 59.98 59.66 2npu h ARG 2076Cb 1.96 0.00 -0.06 0.00 -0.01 0.00 0.00 29.97 31.86 2npu h ARG 2076CO -0.73 0.82 -0.40 -0.44 -3.11 0.00 0.00 179.97 176.11 2npu h ASP 2077N -1.00 -1.24 -0.99 -3.80 5.19 -0.59 0.13 116.42 114.11 2npu h ASP 2077Ca -0.01 0.16 0.16 0.00 -0.62 0.00 0.00 57.03 56.72 2npu h ASP 2077Cb 0.84 0.50 -0.10 0.00 0.18 0.00 0.00 39.33 40.75 2npu h ASP 2077CO -0.01 -0.43 0.61 -0.07 -3.12 0.00 0.00 179.24 176.22 2npu h LEU 2078N -0.52 0.82 -0.48 1.55 3.38 0.11 0.55 115.31 120.72 2npu h LEU 2078Ca 0.06 0.08 0.06 0.00 0.09 0.00 0.00 57.88 58.17 2npu h LEU 2078Cb 0.63 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.26 2npu h LEU 2078CO -0.35 0.34 0.20 -0.03 0.09 0.00 0.00 178.44 178.69 2npu h MET 2079N 0.83 0.38 0.53 1.13 4.05 -0.58 0.46 114.93 121.74 2npu h MET 2079Ca 0.55 -0.02 -0.03 0.00 -0.28 0.00 0.00 59.70 59.92 2npu h MET 2079Cb 0.75 -0.09 0.01 0.00 -0.80 0.00 0.00 31.60 31.47 2npu h MET 2079CO -0.34 0.25 -0.26 1.49 0.23 0.00 0.00 176.91 178.28 2npu h GLU 2080N 0.39 -0.69 -0.85 0.39 4.81 0.78 -1.27 114.58 118.13 2npu h GLU 2080Ca 0.22 0.05 0.13 0.00 -0.13 0.00 0.00 59.36 59.63 2npu h GLU 2080Cb 0.19 0.16 -0.09 0.00 0.63 0.00 0.00 28.75 29.64 2npu h GLU 2080CO -0.20 -0.41 0.46 0.00 -0.73 0.00 0.00 179.01 178.13 2npu h ALA 2081N -0.46 1.27 -0.79 2.92 0.00 -0.96 0.11 119.26 121.36 2npu h ALA 2081Ca -0.07 0.07 0.05 0.00 0.00 0.00 0.00 54.91 54.96 2npu h ALA 2081Cb 0.60 -0.05 -0.06 0.00 0.00 0.00 0.00 17.79 18.29 2npu h ALA 2081CO 0.12 -0.04 0.48 0.37 0.00 0.00 0.00 179.25 180.19 2npu h GLN 2082N 0.68 0.88 -0.88 0.00 4.15 0.14 0.22 115.11 120.29 2npu h GLN 2082Ca 0.45 -0.05 -0.00 0.00 0.77 0.00 0.00 58.65 59.81 2npu h GLN 2082Cb 0.59 -0.20 -0.04 0.00 0.21 0.00 0.00 27.48 28.04 2npu h GLN 2082CO -0.33 0.58 0.53 1.49 -1.93 0.00 0.00 178.83 179.17 2npu h GLU 2083N 0.90 1.19 -0.16 1.69 4.81 0.40 0.26 114.58 123.67 2npu h GLU 2083Ca 0.34 -0.11 -0.11 0.00 -0.13 0.00 0.00 59.36 59.35 2npu h GLU 2083Cb 0.13 -0.25 -0.01 0.00 0.63 0.00 0.00 28.75 29.25 2npu h GLU 2083CO -0.16 0.83 -0.36 -1.49 -0.73 0.00 0.00 179.01 177.10 2npu h TRP 2084N 1.20 0.41 0.42 0.92 4.06 -0.27 -0.75 115.95 121.94 2npu h TRP 2084Ca 0.31 -0.10 -0.02 0.00 2.06 0.00 0.00 58.89 61.14 2npu h TRP 2084Cb -0.05 -0.09 0.00 0.00 -1.00 0.00 0.00 29.16 28.02 2npu h TRP 2084CO -0.00 0.67 -0.20 0.00 -3.56 0.00 0.00 178.44 175.35 2npu h ARG 2086N -0.82 0.67 -0.59 0.00 -0.00 -0.42 0.53 114.38 113.74 2npu h ARG 2086Ca -0.06 -0.04 -0.03 0.00 -0.50 0.00 0.00 59.98 59.35 2npu h ARG 2086Cb 0.55 -0.15 -0.03 0.00 0.00 0.00 0.00 29.97 30.34 2npu h ARG 2086CO 0.10 0.44 0.23 -0.22 0.00 0.00 0.00 179.97 180.52 2npu h LYS 2087N 0.69 0.89 -0.07 0.04 3.64 -0.89 0.89 116.57 121.76 2npu h LYS 2087Ca 0.42 -0.16 -0.03 0.00 -1.27 0.00 0.00 60.65 59.61 2npu h LYS 2087Cb 0.65 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 32.33 2npu h LYS 2087CO -0.18 0.76 -0.09 -0.92 -2.27 0.00 0.00 179.45 176.75 2npu h TYR 2088N 0.82 0.22 -0.72 1.91 3.20 0.64 0.56 116.97 123.60 2npu h TYR 2088Ca 0.20 -0.07 0.06 0.00 3.14 0.00 0.00 58.73 62.05 2npu h TYR 2088Cb 0.21 -0.04 -0.04 0.00 1.54 0.00 0.00 36.73 38.39 2npu h TYR 2088CO 0.01 0.66 0.47 0.52 -1.64 0.00 0.00 178.16 178.18 2npu h MET 2089N -0.28 0.76 0.33 1.82 2.86 0.04 -2.61 114.93 117.86 2npu h MET 2089Ca 0.01 -0.05 -0.02 0.00 -2.06 0.00 0.00 59.70 57.59 2npu h MET 2089Cb 0.63 -0.17 0.00 0.00 0.06 0.00 0.00 31.60 32.12 2npu h MET 2089CO 0.02 0.50 -0.16 -0.22 1.06 0.00 0.00 176.91 178.12 2npu h LYS 2090N 0.79 -0.43 0.00 1.72 3.11 -0.78 -3.46 116.57 117.51 2npu h LYS 2090Ca 0.30 0.03 0.00 0.00 -2.81 0.00 0.00 60.65 58.17 2npu h LYS 2090Cb 0.20 0.10 0.00 0.00 -1.00 0.00 0.00 32.23 31.53 2npu h LYS 2090CO -0.10 -0.21 0.00 0.45 -2.81 0.00 0.00 179.45 176.78 2npu n SER 2091N -5.08 0.00 -0.35 4.20 2.88 -0.15 -5.09 113.62 110.02 2npu n SER 2091Ca -0.07 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.47 2npu n SER 2091Cb 0.21 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.67 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 0.00 1.77 3.21 0.46 0.00 0.18 -4.87 105.19 105.93 2npu n GLY 2092Ca 0.00 -1.87 -0.12 0.00 0.00 0.00 0.00 46.02 44.03 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 -1.00 0.37 0.26 1.61 3.84 -1.26 -4.89 114.94 113.87 2npu s ASN 2093Ca 0.00 -1.34 -0.03 0.00 0.21 0.00 0.00 52.86 51.70 2npu s ASN 2093Cb 0.00 0.32 0.38 0.00 -0.55 0.00 0.00 41.25 41.40 2npu s ASN 2093CO 0.00 -0.79 1.88 1.62 -2.79 0.00 0.00 177.10 177.02 2npu h VAL 2094N 2.65 1.08 -0.58 -5.21 3.04 -1.99 -0.54 116.25 114.72 2npu h VAL 2094Ca -0.36 -0.39 0.12 0.00 -1.01 0.00 0.00 66.70 65.06 2npu h VAL 2094Cb 1.24 -0.15 -0.10 0.00 -2.01 0.00 0.00 31.29 30.26 2npu h VAL 2094CO 0.56 0.21 -0.03 0.50 -1.01 0.00 0.00 177.57 177.80 2npu h LYS 2095N 1.14 0.09 -0.55 4.17 3.64 -1.99 0.68 116.57 123.75 2npu h LYS 2095Ca 0.42 -0.01 -0.08 0.00 -1.27 0.00 0.00 60.65 59.71 2npu h LYS 2095Cb 0.16 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 31.94 2npu h LYS 2095CO -0.17 0.06 0.01 0.38 -2.27 0.00 0.00 179.45 177.46 2npu h ASP 2096N 0.09 0.94 -0.76 4.20 2.03 -1.63 -1.22 116.42 120.08 2npu h ASP 2096Ca 0.29 -0.30 0.06 0.00 -0.73 0.00 0.00 57.03 56.36 2npu h ASP 2096Cb 0.47 -0.25 -0.06 0.00 -0.83 0.00 0.00 39.33 38.66 2npu h ASP 2096CO -0.51 1.01 0.44 0.25 -1.03 0.00 0.00 179.24 179.40 2npu h LEU 2097N 0.84 0.68 -0.33 0.15 5.85 0.79 -1.21 115.31 122.09 2npu h LEU 2097Ca 0.16 0.03 -0.03 0.00 0.84 0.00 0.00 57.88 58.87 2npu h LEU 2097Cb 0.52 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.42 2npu h LEU 2097CO 0.03 0.43 0.07 0.74 -0.34 0.00 0.00 178.44 179.37 2npu h THR 2098N 0.81 1.23 -0.28 1.05 2.02 0.56 -1.60 112.91 116.70 2npu h THR 2098Ca 0.34 -0.77 0.07 0.00 0.77 0.00 0.00 66.41 66.81 2npu h THR 2098Cb 0.19 1.10 -0.07 0.00 -1.74 0.00 0.00 68.15 67.63 2npu h THR 2098CO -0.18 0.26 -0.23 -0.61 0.37 0.00 0.00 175.52 175.13 2npu h GLN 2099N 0.37 -0.20 -0.24 6.66 4.15 -0.35 1.28 115.11 126.77 2npu h GLN 2099Ca 0.10 0.01 0.03 0.00 0.77 0.00 0.00 58.65 59.56 2npu h GLN 2099Cb 0.31 0.05 -0.03 0.00 0.21 0.00 0.00 27.48 28.02 2npu h GLN 2099CO 0.00 -0.14 0.06 0.00 -1.93 0.00 0.00 178.83 176.83 2npu h ALA 2100N 0.89 0.25 -0.86 3.38 0.00 -1.16 0.21 119.26 121.98 2npu h ALA 2100Ca 0.15 0.03 0.05 0.00 0.00 0.00 0.00 54.91 55.14 2npu h ALA 2100Cb 0.44 0.03 -0.06 0.00 0.00 0.00 0.00 17.79 18.21 2npu h ALA 2100CO -0.40 -0.35 0.54 -1.49 0.00 0.00 0.00 179.25 177.54 2npu h TRP 2101N 0.17 1.01 -0.13 0.00 4.06 -0.20 0.66 115.95 121.52 2npu h TRP 2101Ca 0.11 0.03 0.04 0.00 2.06 0.00 0.00 58.89 61.12 2npu h TRP 2101Cb 0.09 -0.33 -0.04 0.00 -1.00 0.00 0.00 29.16 27.88 2npu h TRP 2101CO -0.14 0.54 -0.12 0.22 -3.56 0.00 0.00 178.44 175.38 2npu h ASP 2102N 1.01 -0.37 0.09 -3.49 1.82 0.29 0.68 116.42 116.45 2npu h ASP 2102Ca 0.36 0.07 0.01 0.00 -0.39 0.00 0.00 57.03 57.09 2npu h ASP 2102Cb 0.10 0.18 -0.02 0.00 0.68 0.00 0.00 39.33 40.27 2npu h ASP 2102CO -0.15 -0.16 -0.17 -0.07 -1.61 0.00 0.00 179.24 177.08 2npu h LEU 2103N -0.14 -0.49 0.15 2.28 4.07 -0.01 -1.24 115.31 119.93 2npu h LEU 2103Ca 0.09 0.06 0.02 0.00 0.08 0.00 0.00 57.88 58.12 2npu h LEU 2103Cb 0.27 0.19 -0.04 0.00 1.08 0.00 0.00 40.66 42.15 2npu h LEU 2103CO -0.21 -0.25 -0.34 1.88 -1.08 0.00 0.00 178.44 178.44 2npu h TYR 2104N -0.34 -0.94 -1.04 1.13 -1.99 -0.36 -1.25 116.97 112.19 2npu h TYR 2104Ca 0.03 0.02 0.28 0.00 2.00 0.00 0.00 58.73 61.05 2npu h TYR 2104Cb 0.36 0.39 -0.11 0.00 2.00 0.00 0.00 36.73 39.37 2npu h TYR 2104CO -0.18 -0.45 0.64 -0.92 -0.00 0.00 0.00 178.16 177.25 2npu h TYR 2105N -0.59 0.82 -0.38 4.88 5.03 0.58 1.84 116.97 129.15 2npu h TYR 2105Ca 0.02 0.03 -0.01 0.00 2.58 0.00 0.00 58.73 61.35 2npu h TYR 2105Cb 0.61 -0.23 -0.02 0.00 1.55 0.00 0.00 36.73 38.64 2npu h TYR 2105CO -0.29 0.02 0.20 0.45 -1.32 0.00 0.00 178.16 177.23 2npu h HIS 2106N 0.44 0.52 -0.00 -3.82 3.86 -0.06 2.28 115.15 118.37 2npu h HIS 2106Ca 0.64 -0.01 -0.22 0.00 -1.16 0.00 0.00 60.37 59.62 2npu h HIS 2106Cb 1.49 -0.17 -0.00 0.00 1.06 0.00 0.00 27.41 29.79 2npu h HIS 2106CO -0.00 0.41 -0.92 -0.39 0.86 0.00 0.00 177.93 177.88 2npu h VAL 2107N 0.48 1.42 -0.03 2.45 -1.51 0.45 -1.49 116.25 118.02 2npu h VAL 2107Ca 0.13 -2.47 -0.15 0.00 -1.23 0.00 0.00 66.70 62.98 2npu h VAL 2107Cb 0.06 2.42 -0.01 0.00 -2.13 0.00 0.00 31.29 31.63 2npu h VAL 2107CO -0.02 0.73 -0.67 -0.26 -1.23 0.00 0.00 177.57 176.13 2npu h PHE 2108N 0.21 0.21 0.00 5.19 -1.00 0.29 -1.77 116.94 120.07 2npu h PHE 2108Ca -0.07 -0.09 -0.12 0.00 2.81 0.00 0.00 57.97 60.51 2npu h PHE 2108Cb 1.55 -0.03 -0.02 0.00 3.61 0.00 0.00 35.95 41.06 2npu h PHE 2108CO 0.05 0.77 -0.56 0.07 -1.61 0.00 0.00 178.31 177.04 2npu h ARG 2109N 0.11 0.00 0.01 1.51 -0.00 0.39 -3.32 114.38 113.07 2npu h ARG 2109Ca -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 59.98 59.97 2npu h ARG 2109Cb 1.19 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 31.16 2npu h ARG 2109CO 0.10 0.56 -0.00 0.00 -0.00 0.00 0.00 179.97 180.62 2npu h ARG 2110N 0.00 -0.01 -1.19 0.08 2.47 -1.12 -1.22 114.38 113.40 2npu h ARG 2110Ca -0.01 0.00 0.41 0.00 -1.26 0.00 0.00 59.98 59.13 2npu h ARG 2110Cb 1.42 0.00 -0.14 0.00 -1.65 0.00 0.00 29.97 29.60 2npu h ARG 2110CO 0.07 0.75 0.73 -0.84 0.56 0.00 0.00 179.97 181.24 2npu h ILE 2111N -0.78 0.13 0.10 2.04 3.07 -1.42 0.63 117.51 121.27 2npu h ILE 2111Ca -0.00 -0.04 -0.17 0.00 1.55 0.00 0.00 64.86 66.20 2npu h ILE 2111Cb 0.76 0.01 0.01 0.00 -0.27 0.00 0.00 36.82 37.32 2npu h ILE 2111CO 0.00 0.02 -0.79 0.77 -1.05 0.00 0.00 178.15 177.10 2npu h SER 2112N 0.11 0.32 -3.18 2.16 4.64 -1.65 -3.46 113.55 112.49 2npu h SER 2112Ca 0.81 -0.92 -0.57 0.00 -0.47 0.00 0.00 61.79 60.64 2npu h SER 2112Cb 2.33 -0.11 0.11 0.00 -0.31 0.00 0.00 62.40 64.42 2npu h SER 2112CO -0.54 1.36 0.48 0.29 -0.87 0.00 0.00 176.83 177.56 2npu n LYS 2113N -4.20 2.05 -0.62 4.77 4.01 0.22 -5.10 118.16 119.28 2npu n LYS 2113Ca -0.16 0.72 0.00 0.00 -0.51 0.00 0.00 58.31 58.36 2npu n LYS 2113Cb 0.76 -2.29 0.00 0.00 -0.51 0.00 0.00 35.03 32.99 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 -1.11 0.00 0.00 177.40 177.33