#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu n GLU 2015N 0.00 0.36 -2.09 0.03 2.13 -1.26 -5.07 120.64 114.74 2npu n GLU 2015Ca 0.00 -0.08 0.00 0.00 0.66 0.00 0.00 57.16 57.74 2npu n GLU 2015Cb 0.00 -1.54 0.00 0.00 0.27 0.00 0.00 31.44 30.17 2npu n GLU 2015CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 2npu n LEU 2016N -1.96 -6.13 -4.24 4.31 7.99 -1.26 -4.94 117.00 110.77 2npu n LEU 2016Ca 0.00 3.20 -0.27 0.00 -0.01 0.00 0.00 56.01 58.93 2npu n LEU 2016Cb 0.46 -3.15 0.24 0.00 -0.11 0.00 0.00 43.42 40.85 2npu n LEU 2016CO 0.43 -1.90 0.15 0.00 -1.51 0.00 0.00 177.39 174.56 2npu n ILE 2017N 1.88 0.00 -4.09 -0.08 3.06 -1.26 -5.05 119.36 113.82 2npu n ILE 2017Ca 0.00 -0.19 -0.12 0.00 -2.50 0.00 0.00 62.75 59.94 2npu n ILE 2017Cb 0.00 -0.81 -0.06 0.00 0.54 0.00 0.00 39.64 39.31 2npu n ILE 2017CO 0.00 0.00 0.00 -0.13 -2.50 0.00 0.00 176.55 173.92 2npu s ARG 2018N -4.25 1.58 -0.11 9.51 0.52 -1.26 -5.13 118.95 119.81 2npu s ARG 2018Ca 0.59 -1.53 -0.14 0.00 -0.52 0.00 0.00 55.73 54.13 2npu s ARG 2018Cb -0.14 0.41 -0.05 0.00 0.52 0.00 0.00 34.95 35.69 2npu s ARG 2018CO 0.55 -0.62 0.34 0.08 0.02 0.00 0.00 175.30 175.67 2npu s VAL 2019N -3.74 5.24 0.10 3.52 1.01 -1.26 -4.97 120.40 120.30 2npu s VAL 2019Ca 0.30 0.65 0.15 0.00 0.00 0.00 0.00 61.98 63.08 2npu s VAL 2019Cb 0.02 -3.66 0.05 0.00 0.00 0.00 0.00 36.38 32.79 2npu s VAL 2019CO 0.14 0.45 1.59 1.55 0.00 0.00 0.00 175.10 178.83 2npu h PRO 2020N 6.01 0.00 -4.12 2.72 0.13 -1.99 -3.38 132.00 131.36 2npu h PRO 2020Ca -0.45 0.00 -0.68 0.00 -0.87 0.00 0.00 66.00 64.00 2npu h PRO 2020Cb 1.19 0.00 -0.37 0.00 0.13 0.00 0.00 31.00 31.95 2npu h PRO 2020CO 0.70 0.52 -0.55 0.96 -0.23 0.00 0.00 178.00 179.40 2npu s ILE 2021N -3.34 3.08 -0.06 -3.56 -0.00 -1.26 -4.82 121.20 111.24 2npu s ILE 2021Ca 0.01 -2.56 0.00 0.00 -0.00 0.00 0.00 60.65 58.10 2npu s ILE 2021Cb 0.10 -3.11 0.00 0.00 -0.00 0.00 0.00 42.46 39.45 2npu s ILE 2021CO 0.73 -0.74 0.00 -0.11 -0.00 0.00 0.00 174.94 174.82 2npu n LEU 2022N 4.00 0.00 -0.04 0.37 -0.00 -1.26 -5.00 117.00 115.07 2npu n LEU 2022Ca 0.03 0.00 -0.12 0.00 -0.00 0.00 0.00 56.01 55.92 2npu n LEU 2022Cb 0.39 0.00 -0.10 0.00 -0.00 0.00 0.00 43.42 43.71 2npu n LEU 2022CO 0.31 0.00 0.39 -0.50 -0.00 0.00 0.00 177.39 177.59 2npu h TRP 2023N 0.00 -0.03 -0.31 1.96 4.06 -1.95 -3.12 115.95 116.55 2npu h TRP 2023Ca 0.00 -0.00 0.09 0.00 2.06 0.00 0.00 58.89 61.04 2npu h TRP 2023Cb 0.00 0.01 -0.01 0.00 -1.00 0.00 0.00 29.16 28.16 2npu h TRP 2023CO 0.00 0.68 0.71 0.45 -3.56 0.00 0.00 178.44 176.72 2npu h HIS 2024N -0.89 0.00 -0.09 0.49 3.86 -1.95 1.90 115.15 118.45 2npu h HIS 2024Ca -0.00 0.00 -0.18 0.00 -1.16 0.00 0.00 60.37 59.02 2npu h HIS 2024Cb 0.73 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.19 2npu h HIS 2024CO 0.19 0.00 -0.70 1.49 0.86 0.00 0.00 177.93 179.76 2npu h GLU 2025N 0.00 0.44 -0.03 2.45 4.57 -1.72 -1.25 114.58 119.03 2npu h GLU 2025Ca 0.15 -0.35 -0.15 0.00 -1.18 0.00 0.00 59.36 57.84 2npu h GLU 2025Cb 1.56 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 30.20 2npu h GLU 2025CO -0.00 0.98 -0.65 0.00 -1.18 0.00 0.00 179.01 178.15 2npu h MET 2026N 0.31 0.14 0.01 1.92 -0.00 0.29 -1.36 114.93 116.23 2npu h MET 2026Ca -0.03 -0.11 -0.00 0.00 -0.00 0.00 0.00 59.70 59.56 2npu h MET 2026Cb 1.28 0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.90 2npu h MET 2026CO 0.12 0.74 -0.00 -1.49 -0.00 0.00 0.00 176.91 176.28 2npu h TRP 2027N 0.10 -0.01 0.39 -0.10 4.06 -1.35 1.37 115.95 120.42 2npu h TRP 2027Ca -0.01 -0.00 -0.00 0.00 2.06 0.00 0.00 58.89 60.93 2npu h TRP 2027Cb 1.17 0.00 -0.03 0.00 -1.00 0.00 0.00 29.16 29.30 2npu h TRP 2027CO 0.01 0.63 -0.47 1.25 -3.56 0.00 0.00 178.44 176.30 2npu h HIS 2028N -0.65 -1.31 -0.02 0.49 -0.00 -1.23 0.62 115.15 113.04 2npu h HIS 2028Ca -0.00 0.02 -0.10 0.00 -0.00 0.00 0.00 60.37 60.28 2npu h HIS 2028Cb 0.64 0.52 -0.01 0.00 -0.00 0.00 0.00 27.41 28.56 2npu h HIS 2028CO 0.15 -0.62 -0.46 1.05 -0.00 0.00 0.00 177.93 178.05 2npu h GLU 2029N -0.89 0.06 0.58 5.26 -0.00 -1.34 -0.83 114.58 117.41 2npu h GLU 2029Ca -0.04 -0.03 -0.03 0.00 -0.00 0.00 0.00 59.36 59.27 2npu h GLU 2029Cb 0.81 0.00 0.01 0.00 -0.00 0.00 0.00 28.75 29.56 2npu h GLU 2029CO -0.11 0.50 -0.28 0.78 -0.00 0.00 0.00 179.01 179.90 2npu h GLY 2030N 1.36 -0.81 1.64 1.06 0.00 0.25 -1.39 103.07 105.18 2npu h GLY 2030Ca 0.00 0.30 -0.00 0.00 0.00 0.00 0.00 47.33 47.63 2npu h GLY 2030CO 0.06 -0.29 0.21 -2.00 0.00 0.00 0.00 176.54 174.52 2npu h LEU 2031N -0.85 0.42 0.00 3.11 5.85 0.18 0.72 115.31 124.73 2npu h LEU 2031Ca -0.08 -0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.65 2npu h LEU 2031Cb 0.59 -0.11 -0.04 0.00 0.37 0.00 0.00 40.66 41.48 2npu h LEU 2031CO 0.13 0.33 -0.24 -0.33 -0.34 0.00 0.00 178.44 177.99 2npu h GLU 2032N 0.49 -0.37 0.02 1.25 4.39 -1.02 1.53 114.58 120.87 2npu h GLU 2032Ca 0.13 0.03 -0.00 0.00 0.34 0.00 0.00 59.36 59.85 2npu h GLU 2032Cb -0.01 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 28.73 2npu h GLU 2032CO -0.02 -0.25 -0.01 1.49 -1.16 0.00 0.00 179.01 179.06 2npu h GLU 2033N -0.38 -0.03 -0.45 2.33 4.81 -0.75 -1.57 114.58 118.53 2npu h GLU 2033Ca 0.06 0.00 0.08 0.00 -0.13 0.00 0.00 59.36 59.38 2npu h GLU 2033Cb 0.46 0.01 -0.07 0.00 0.63 0.00 0.00 28.75 29.78 2npu h GLU 2033CO -0.22 0.42 0.03 0.00 -0.73 0.00 0.00 179.01 178.51 2npu h ALA 2034N 0.46 0.45 -0.36 2.92 0.00 -0.69 -0.17 119.26 121.87 2npu h ALA 2034Ca -0.00 0.12 0.04 0.00 0.00 0.00 0.00 54.91 55.07 2npu h ALA 2034Cb 0.47 0.20 -0.04 0.00 0.00 0.00 0.00 17.79 18.42 2npu h ALA 2034CO 0.01 -0.37 0.14 1.03 0.00 0.00 0.00 179.25 180.06 2npu h SER 2035N 0.14 0.18 -0.89 0.00 0.87 0.22 -0.22 113.55 113.86 2npu h SER 2035Ca 0.23 0.03 0.13 0.00 -1.23 0.00 0.00 61.79 60.95 2npu h SER 2035Cb 0.32 0.01 -0.07 0.00 -0.44 0.00 0.00 62.40 62.22 2npu h SER 2035CO -0.35 0.14 0.57 -0.09 -0.53 0.00 0.00 176.83 176.57 2npu h ARG 2036N 0.31 0.71 -0.22 2.24 2.43 -0.13 1.61 114.38 121.33 2npu h ARG 2036Ca 0.16 -0.04 -0.14 0.00 -0.81 0.00 0.00 59.98 59.15 2npu h ARG 2036Cb 0.12 -0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 29.50 2npu h ARG 2036CO -0.15 0.47 -0.44 -0.07 -1.51 0.00 0.00 179.97 178.26 2npu h LEU 2037N 0.73 0.59 0.07 3.80 3.38 0.23 1.47 115.31 125.57 2npu h LEU 2037Ca 0.44 -0.27 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 2npu h LEU 2037Cb 0.66 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 41.24 2npu h LEU 2037CO -0.20 0.95 -0.03 0.22 0.09 0.00 0.00 178.44 179.47 2npu h TYR 2038N 0.44 -0.09 -0.08 1.13 3.20 0.11 -2.41 116.97 119.28 2npu h TYR 2038Ca 0.03 -0.00 -0.07 0.00 3.14 0.00 0.00 58.73 61.83 2npu h TYR 2038Cb 0.95 0.03 0.00 0.00 1.54 0.00 0.00 36.73 39.25 2npu h TYR 2038CO 0.04 0.42 -0.22 0.74 -1.64 0.00 0.00 178.16 177.49 2npu h PHE 2039N -0.94 0.38 0.33 -3.82 -1.00 0.21 -3.32 116.94 108.78 2npu h PHE 2039Ca -0.01 -0.15 -0.00 0.00 2.81 0.00 0.00 57.97 60.62 2npu h PHE 2039Cb 0.54 -0.06 -0.02 0.00 3.61 0.00 0.00 35.95 40.02 2npu h PHE 2039CO 0.13 0.84 -0.30 0.78 -1.61 0.00 0.00 178.31 178.14 2npu h GLY 2040N -0.19 -0.71 -0.83 -1.45 0.00 0.20 -3.46 103.07 96.62 2npu h GLY 2040Ca -0.01 0.34 -0.27 0.00 0.00 0.00 0.00 47.33 47.40 2npu h GLY 2040CO 0.05 -0.27 -0.25 -1.84 0.00 0.00 0.00 176.54 174.23 2npu n GLU 2041N -5.42 0.41 -1.28 4.80 0.00 -0.91 -5.02 120.64 113.21 2npu n GLU 2041Ca -0.09 -1.79 -0.31 0.00 0.00 0.00 0.00 57.16 54.96 2npu n GLU 2041Cb 0.32 1.29 0.11 0.00 0.00 0.00 0.00 31.44 33.16 2npu n GLU 2041CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.13 177.67 2npu n ARG 2042N -0.39 2.52 -3.17 3.44 3.00 -1.25 -3.74 116.66 117.05 2npu n ARG 2042Ca 0.02 -3.13 -0.45 0.00 -0.01 0.00 0.00 57.85 54.28 2npu n ARG 2042Cb 0.32 -2.23 0.00 0.00 0.00 0.00 0.00 32.46 30.55 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 -0.95 5.45 0.01 0.55 4.13 -1.18 -4.79 115.26 118.49 2npu n ASN 2043Ca 0.61 -3.03 0.04 0.00 1.68 0.00 0.00 54.58 53.87 2npu n ASN 2043Cb 0.98 -1.44 0.17 0.00 -1.54 0.00 0.00 39.78 37.94 2npu n ASN 2043CO 0.00 0.00 0.00 0.52 0.28 0.00 0.00 177.26 178.06 2npu n VAL 2044N 3.29 1.49 -0.07 2.41 0.31 -1.26 -1.41 118.33 123.08 2npu n VAL 2044Ca 0.29 0.39 -0.15 0.00 -0.01 0.00 0.00 64.34 64.86 2npu n VAL 2044Cb 0.40 -1.27 -0.04 0.00 -0.91 0.00 0.00 33.84 32.02 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 0.86 0.63 5.55 5.09 -1.95 -2.04 116.57 124.72 2npu h LYS 2045Ca 0.00 -0.55 -0.03 0.00 0.09 0.00 0.00 60.65 60.16 2npu h LYS 2045Cb 0.12 0.07 -0.00 0.00 0.10 0.00 0.00 32.23 32.52 2npu h LYS 2045CO 0.00 1.18 -0.37 0.78 -2.09 0.00 0.00 179.45 178.95 2npu h GLY 2046N 0.71 -1.02 0.66 0.07 0.00 -1.61 1.38 103.07 103.27 2npu h GLY 2046Ca 0.01 0.41 0.07 0.00 0.00 0.00 0.00 47.33 47.82 2npu h GLY 2046CO 0.12 -0.36 0.42 0.00 0.00 0.00 0.00 176.54 176.72 2npu h MET 2047N -0.94 0.73 -0.30 4.80 -0.00 -1.64 0.38 114.93 117.96 2npu h MET 2047Ca -0.08 -0.04 -0.14 0.00 -0.00 0.00 0.00 59.70 59.43 2npu h MET 2047Cb 0.76 -0.17 -0.01 0.00 -0.00 0.00 0.00 31.60 32.18 2npu h MET 2047CO 0.09 0.49 -0.39 0.74 -0.00 0.00 0.00 176.91 177.84 2npu h PHE 2048N 0.76 0.85 0.00 -0.10 0.04 -1.13 -1.91 116.94 115.44 2npu h PHE 2048Ca 0.33 -0.25 0.00 0.00 2.80 0.00 0.00 57.97 60.85 2npu h PHE 2048Cb 0.22 -0.18 0.00 0.00 2.20 0.00 0.00 35.95 38.18 2npu h PHE 2048CO -0.07 0.99 0.00 0.39 -0.60 0.00 0.00 178.31 179.02 2npu n GLU 2049N -4.04 0.17 -0.00 1.51 1.02 0.47 -0.17 120.64 119.60 2npu n GLU 2049Ca -0.02 0.26 -0.21 0.00 -0.02 0.00 0.00 57.16 57.18 2npu n GLU 2049Cb 0.52 -1.75 -0.14 0.00 -0.02 0.00 0.00 31.44 30.05 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 1.16 0.02 2.62 2.07 0.19 -3.34 116.25 118.97 2npu h VAL 2050Ca 0.00 -2.40 -0.14 0.00 0.82 0.00 0.00 66.70 64.99 2npu h VAL 2050Cb 0.52 2.80 0.01 0.00 -1.52 0.00 0.00 31.29 33.10 2npu h VAL 2050CO 0.00 0.66 -0.54 -0.07 0.02 0.00 0.00 177.57 177.64 2npu h LEU 2051N -0.43 0.44 -0.79 2.57 4.07 -1.29 -2.16 115.31 117.72 2npu h LEU 2051Ca -0.26 -0.79 0.11 0.00 0.08 0.00 0.00 57.88 57.02 2npu h LEU 2051Cb 1.64 -0.14 -0.12 0.00 1.08 0.00 0.00 40.66 43.12 2npu h LEU 2051CO 0.04 1.19 -0.35 -0.62 -1.08 0.00 0.00 178.44 177.62 2npu n GLU 2052N -4.28 -0.23 -0.03 1.13 1.02 0.76 0.25 120.64 119.27 2npu n GLU 2052Ca -0.11 1.21 -0.13 0.00 -0.02 0.00 0.00 57.16 58.11 2npu n GLU 2052Cb 0.65 -1.79 -0.11 0.00 -0.02 0.00 0.00 31.44 30.17 2npu n GLU 2052CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 2npu h PRO 2053N 0.00 -0.03 -0.38 3.49 0.13 -1.68 -1.05 132.00 132.49 2npu h PRO 2053Ca 0.24 0.00 0.07 0.00 -0.87 0.00 0.00 66.00 65.44 2npu h PRO 2053Cb 0.43 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.48 2npu h PRO 2053CO -0.77 0.67 -0.36 -0.07 -0.23 0.00 0.00 178.00 177.24 2npu h LEU 2054N -0.78 -1.19 0.19 1.56 4.07 -0.32 2.09 115.31 120.93 2npu h LEU 2054Ca -0.00 0.20 -0.01 0.00 0.08 0.00 0.00 57.88 58.15 2npu h LEU 2054Cb 0.71 0.54 0.00 0.00 1.08 0.00 0.00 40.66 42.99 2npu h LEU 2054CO 0.00 -0.34 -0.09 0.45 -1.08 0.00 0.00 178.44 177.38 2npu h HIS 2055N -0.29 -0.23 -0.28 1.13 3.86 0.33 -1.80 115.15 117.86 2npu h HIS 2055Ca 0.16 -0.01 0.06 0.00 -1.16 0.00 0.00 60.37 59.43 2npu h HIS 2055Cb 0.56 0.08 -0.07 0.00 1.06 0.00 0.00 27.41 29.04 2npu h HIS 2055CO -0.56 -0.12 -0.16 0.00 0.86 0.00 0.00 177.93 177.96 2npu h ALA 2056N 0.53 0.05 -0.98 2.45 0.00 -0.01 0.85 119.26 122.15 2npu h ALA 2056Ca -0.03 0.10 0.21 0.00 0.00 0.00 0.00 54.91 55.20 2npu h ALA 2056Cb 0.22 0.37 -0.09 0.00 0.00 0.00 0.00 17.79 18.29 2npu h ALA 2056CO 0.04 -0.56 0.62 1.98 0.00 0.00 0.00 179.25 181.33 2npu h MET 2057N -0.13 0.56 -0.14 0.00 -1.53 0.36 0.52 114.93 114.57 2npu h MET 2057Ca 0.15 -0.03 -0.10 0.00 -3.44 0.00 0.00 59.70 56.28 2npu h MET 2057Cb 0.36 -0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.27 2npu h MET 2057CO -0.36 0.37 -0.35 0.52 0.14 0.00 0.00 176.91 177.22 2npu h MET 2058N 0.57 0.28 0.09 0.39 2.86 0.00 1.66 114.93 120.78 2npu h MET 2058Ca 0.55 -0.12 -0.00 0.00 -2.06 0.00 0.00 59.70 58.07 2npu h MET 2058Cb 1.12 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.77 2npu h MET 2058CO -0.30 0.60 -0.04 0.93 1.06 0.00 0.00 176.91 179.16 2npu h GLU 2059N 0.24 -0.11 0.00 1.72 5.08 0.92 -3.19 114.58 119.24 2npu h GLU 2059Ca 0.03 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 2npu h GLU 2059Cb 0.74 0.03 0.00 0.00 0.50 0.00 0.00 28.75 30.01 2npu h GLU 2059CO 0.06 -0.08 0.00 2.89 -1.00 0.00 0.00 179.01 180.88 2npu n ARG 2060N -3.97 0.11 -3.41 2.33 1.85 0.82 -3.71 116.66 110.68 2npu n ARG 2060Ca -0.01 0.28 -0.26 0.00 -1.00 0.00 0.00 57.85 56.85 2npu n ARG 2060Cb 0.05 -1.68 -0.08 0.00 -1.05 0.00 0.00 32.46 29.70 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 0.36 4.26 0.00 2.89 0.00 0.57 -5.02 105.19 108.24 2npu n GLY 2061Ca 0.04 -2.46 0.00 0.00 0.00 0.00 0.00 46.02 43.60 2npu n GLY 2061CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2npu n PRO 2062N 1.10 0.72 0.00 1.61 -0.04 -1.21 -4.20 135.00 132.99 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 0.43 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.89 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 -0.23 0.00 -1.27 0.54 3.00 -1.26 -5.06 117.38 113.09 2npu n GLN 2063Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 2npu n GLN 2063Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.24 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.06 177.31 2npu n THR 2064N -0.58 0.00 -0.29 5.09 -2.24 -1.26 -4.96 114.28 110.04 2npu n THR 2064Ca 0.00 0.00 0.32 0.00 -2.27 0.00 0.00 64.05 62.10 2npu n THR 2064Cb 0.00 0.00 0.72 0.00 -2.10 0.00 0.00 70.33 68.95 2npu n THR 2064CO 0.00 0.00 0.00 -0.07 -0.57 0.00 0.00 175.07 174.43 2npu h LEU 2065N 0.00 0.05 0.29 3.22 3.38 -2.03 0.36 115.31 120.59 2npu h LEU 2065Ca 0.00 0.01 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 2npu h LEU 2065Cb 0.00 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.75 2npu h LEU 2065CO 0.00 0.01 -0.14 0.11 0.09 0.00 0.00 178.44 178.51 2npu h LYS 2066N 0.05 -0.37 -0.57 1.13 1.57 -2.01 -2.56 116.57 113.81 2npu h LYS 2066Ca 0.54 0.03 0.04 0.00 -1.87 0.00 0.00 60.65 59.38 2npu h LYS 2066Cb 2.06 0.09 -0.03 0.00 0.08 0.00 0.00 32.23 34.42 2npu h LYS 2066CO -0.04 -0.16 0.38 1.49 -0.57 0.00 0.00 179.45 180.55 2npu h GLU 2067N -0.52 0.62 -1.00 3.15 4.22 -0.73 -0.94 114.58 119.38 2npu h GLU 2067Ca -0.04 -0.04 0.11 0.00 0.08 0.00 0.00 59.36 59.48 2npu h GLU 2067Cb 0.39 -0.14 -0.08 0.00 0.50 0.00 0.00 28.75 29.42 2npu h GLU 2067CO 0.07 0.41 0.63 1.15 -2.18 0.00 0.00 179.01 179.09 2npu h THR 2068N 0.64 0.94 -0.08 0.32 2.02 -0.78 0.81 112.91 116.78 2npu h THR 2068Ca 0.23 -0.35 -0.24 0.00 0.77 0.00 0.00 66.41 66.83 2npu h THR 2068Cb 0.12 -0.15 0.01 0.00 -1.74 0.00 0.00 68.15 66.39 2npu h THR 2068CO -0.06 0.18 -0.89 0.28 0.37 0.00 0.00 175.52 175.40 2npu h SER 2069N 1.01 0.89 0.26 4.18 0.02 -0.90 -2.09 113.55 116.92 2npu h SER 2069Ca 0.48 -0.64 -0.01 0.00 -0.84 0.00 0.00 61.79 60.79 2npu h SER 2069Cb 0.45 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 62.73 2npu h SER 2069CO -0.25 1.43 -0.13 0.15 -1.14 0.00 0.00 176.83 176.90 2npu h PHE 2070N 0.46 -0.33 -0.01 3.45 3.57 -0.40 1.33 116.94 125.01 2npu h PHE 2070Ca -0.08 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.41 2npu h PHE 2070Cb 1.52 0.11 -0.00 0.00 2.79 0.00 0.00 35.95 40.37 2npu h PHE 2070CO 0.09 -0.04 0.01 -0.97 -2.23 0.00 0.00 178.31 175.16 2npu h ASN 2071N -0.60 0.00 0.01 0.41 -1.24 0.48 -2.11 115.58 112.54 2npu h ASN 2071Ca -0.04 -0.00 -0.00 0.00 0.71 0.00 0.00 56.30 56.97 2npu h ASN 2071Cb 0.43 -0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.48 2npu h ASN 2071CO 0.06 0.00 -0.00 1.56 -1.29 0.00 0.00 177.43 177.76 2npu h GLN 2072N 0.00 -0.01 -0.82 6.67 4.20 -1.05 1.57 115.11 125.67 2npu h GLN 2072Ca 0.00 0.00 0.15 0.00 0.06 0.00 0.00 58.65 58.87 2npu h GLN 2072Cb 0.01 0.00 -0.15 0.00 0.30 0.00 0.00 27.48 27.65 2npu h GLN 2072CO -0.00 0.82 -0.27 0.00 -0.67 0.00 0.00 178.83 178.71 2npu h ALA 2073N -0.07 0.37 0.00 3.87 0.00 0.22 0.24 119.26 123.88 2npu h ALA 2073Ca -0.00 0.29 0.00 0.00 0.00 0.00 0.00 54.91 55.20 2npu h ALA 2073Cb 0.83 0.74 0.00 0.00 0.00 0.00 0.00 17.79 19.36 2npu h ALA 2073CO 0.00 -0.49 -1.04 0.66 0.00 0.00 0.00 179.25 178.38 2npu n TYR 2074N -5.51 0.15 -0.33 0.00 4.01 -0.83 -4.34 117.16 110.31 2npu n TYR 2074Ca 0.10 0.04 0.20 0.00 -0.16 0.00 0.00 57.90 58.09 2npu n TYR 2074Cb 0.41 -0.32 0.39 0.00 -0.31 0.00 0.00 39.34 39.52 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 4.66 1.64 0.57 2.72 0.00 0.58 1.74 103.07 114.97 2npu h GLY 2075Ca 0.00 -0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.22 2npu h GLY 2075CO 0.00 -0.57 -0.43 -0.09 0.00 0.00 0.00 176.54 175.45 2npu h ARG 2076N 0.07 0.26 0.73 4.80 1.12 -1.74 -2.25 114.38 117.37 2npu h ARG 2076Ca 0.68 -0.30 -0.03 0.00 -1.11 0.00 0.00 59.98 59.21 2npu h ARG 2076Cb 1.55 0.09 -0.00 0.00 -0.01 0.00 0.00 29.97 31.59 2npu h ARG 2076CO -0.80 1.03 -0.46 -0.44 -3.11 0.00 0.00 179.97 176.19 2npu h ASP 2077N -0.38 -1.16 -1.00 -3.80 3.45 -0.57 -0.22 116.42 112.73 2npu h ASP 2077Ca -0.06 0.07 0.18 0.00 0.43 0.00 0.00 57.03 57.65 2npu h ASP 2077Cb 1.20 0.34 -0.10 0.00 -0.56 0.00 0.00 39.33 40.21 2npu h ASP 2077CO 0.08 -0.70 0.62 -0.07 -1.57 0.00 0.00 179.24 177.60 2npu h LEU 2078N -1.12 0.80 -0.43 1.55 3.38 0.23 0.91 115.31 120.62 2npu h LEU 2078Ca -0.10 0.09 0.04 0.00 0.09 0.00 0.00 57.88 58.00 2npu h LEU 2078Cb 0.91 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.55 2npu h LEU 2078CO 0.09 0.32 0.20 0.24 0.09 0.00 0.00 178.44 179.38 2npu h MET 2079N 0.80 0.40 0.63 1.13 2.86 -0.74 0.88 114.93 120.89 2npu h MET 2079Ca 0.56 -0.02 -0.03 0.00 -2.06 0.00 0.00 59.70 58.15 2npu h MET 2079Cb 0.83 -0.09 0.01 0.00 0.06 0.00 0.00 31.60 32.41 2npu h MET 2079CO -0.35 0.26 -0.30 1.49 1.06 0.00 0.00 176.91 179.07 2npu h GLU 2080N 0.41 -0.82 -0.88 1.72 4.81 0.87 -1.18 114.58 119.52 2npu h GLU 2080Ca 0.19 0.06 0.14 0.00 -0.13 0.00 0.00 59.36 59.61 2npu h GLU 2080Cb 0.11 0.19 -0.09 0.00 0.63 0.00 0.00 28.75 29.59 2npu h GLU 2080CO -0.14 -0.51 0.48 0.00 -0.73 0.00 0.00 179.01 178.11 2npu h ALA 2081N -0.97 1.32 -0.80 2.92 0.00 -0.89 0.14 119.26 120.98 2npu h ALA 2081Ca -0.09 0.07 0.04 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2081Cb 0.69 -0.06 -0.05 0.00 0.00 0.00 0.00 17.79 18.37 2npu h ALA 2081CO 0.14 -0.02 0.50 0.37 0.00 0.00 0.00 179.25 180.24 2npu h GLN 2082N 0.71 0.91 -0.56 0.00 5.75 0.89 -0.03 115.11 122.78 2npu h GLN 2082Ca 0.47 -0.05 -0.06 0.00 -0.15 0.00 0.00 58.65 58.85 2npu h GLN 2082Cb 0.61 -0.21 -0.03 0.00 1.07 0.00 0.00 27.48 28.93 2npu h GLN 2082CO -0.33 0.60 0.12 1.49 -2.65 0.00 0.00 178.83 178.06 2npu h GLU 2083N 0.94 0.87 -0.38 1.69 4.81 0.50 -1.00 114.58 122.02 2npu h GLU 2083Ca 0.33 -0.19 -0.07 0.00 -0.13 0.00 0.00 59.36 59.30 2npu h GLU 2083Cb 0.08 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.32 2npu h GLU 2083CO -0.14 0.80 -0.04 -1.49 -0.73 0.00 0.00 179.01 177.41 2npu h TRP 2084N 0.84 0.66 0.59 0.92 4.06 0.03 0.41 115.95 123.46 2npu h TRP 2084Ca 0.18 -0.09 -0.03 0.00 2.06 0.00 0.00 58.89 61.01 2npu h TRP 2084Cb 0.33 -0.18 0.01 0.00 -1.00 0.00 0.00 29.16 28.32 2npu h TRP 2084CO 0.02 0.66 -0.29 0.00 -3.56 0.00 0.00 178.44 175.27 2npu h ARG 2086N -0.97 0.34 -0.07 0.00 -0.00 -1.00 0.82 114.38 113.50 2npu h ARG 2086Ca -0.08 -0.02 -0.13 0.00 -0.50 0.00 0.00 59.98 59.24 2npu h ARG 2086Cb 0.66 -0.08 -0.01 0.00 0.00 0.00 0.00 29.97 30.54 2npu h ARG 2086CO 0.13 0.23 -0.55 -0.22 0.00 0.00 0.00 179.97 179.56 2npu h LYS 2087N 0.35 0.21 0.14 0.04 3.64 -0.52 -0.55 116.57 119.89 2npu h LYS 2087Ca 0.35 -0.13 -0.21 0.00 -1.27 0.00 0.00 60.65 59.38 2npu h LYS 2087Cb 0.85 0.01 0.02 0.00 -0.41 0.00 0.00 32.23 32.71 2npu h LYS 2087CO -0.10 0.71 -0.92 -0.92 -2.27 0.00 0.00 179.45 175.96 2npu h TYR 2088N 0.16 0.66 -0.45 1.91 3.20 0.26 0.66 116.97 123.37 2npu h TYR 2088Ca 0.00 -0.46 -0.07 0.00 3.14 0.00 0.00 58.73 61.34 2npu h TYR 2088Cb 1.02 -0.04 -0.02 0.00 1.54 0.00 0.00 36.73 39.24 2npu h TYR 2088CO 0.02 1.34 -0.00 0.52 -1.64 0.00 0.00 178.16 178.39 2npu h MET 2089N -0.20 0.74 0.51 1.82 2.86 0.40 -2.75 114.93 118.31 2npu h MET 2089Ca -0.15 -0.19 -0.02 0.00 -2.06 0.00 0.00 59.70 57.27 2npu h MET 2089Cb 1.69 -0.09 0.00 0.00 0.06 0.00 0.00 31.60 33.27 2npu h MET 2089CO 0.17 0.75 -0.24 -0.22 1.06 0.00 0.00 176.91 178.43 2npu h LYS 2090N 0.69 -0.65 0.00 1.72 3.11 -1.18 -3.46 116.57 116.80 2npu h LYS 2090Ca 0.14 0.04 0.00 0.00 -2.81 0.00 0.00 60.65 58.02 2npu h LYS 2090Cb 0.43 0.15 0.00 0.00 -1.00 0.00 0.00 32.23 31.81 2npu h LYS 2090CO 0.02 -0.38 0.00 0.45 -2.81 0.00 0.00 179.45 176.72 2npu n SER 2091N -5.24 0.00 0.00 4.20 2.88 -0.91 -5.10 113.62 109.46 2npu n SER 2091Ca -0.09 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.45 2npu n SER 2091Cb 0.29 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.75 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 3.13 3.19 0.46 0.00 0.18 -4.87 105.19 107.28 2npu n GLY 2092Ca 0.00 -1.86 -0.09 0.00 0.00 0.00 0.00 46.02 44.07 2npu n GLY 2092CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 2npu s ASN 2093N -0.22 0.23 0.28 1.61 -0.87 -1.26 -4.95 114.94 109.77 2npu s ASN 2093Ca 0.00 -0.87 0.02 0.00 -1.57 0.00 0.00 52.86 50.44 2npu s ASN 2093Cb 0.00 0.31 0.68 0.00 -0.02 0.00 0.00 41.25 42.22 2npu s ASN 2093CO 0.00 -0.73 1.70 1.62 -2.57 0.00 0.00 177.10 177.12 2npu h VAL 2094N 2.83 0.49 -0.71 1.60 3.04 -1.98 0.48 116.25 122.02 2npu h VAL 2094Ca -0.34 -0.14 0.15 0.00 -1.01 0.00 0.00 66.70 65.37 2npu h VAL 2094Cb 1.19 0.07 -0.11 0.00 -2.01 0.00 0.00 31.29 30.43 2npu h VAL 2094CO 0.58 0.07 0.13 0.50 -1.01 0.00 0.00 177.57 177.84 2npu h LYS 2095N 0.39 0.22 -0.44 4.17 3.64 -1.98 1.39 116.57 123.97 2npu h LYS 2095Ca 0.53 -0.01 -0.07 0.00 -1.27 0.00 0.00 60.65 59.83 2npu h LYS 2095Cb 0.98 -0.05 -0.02 0.00 -0.41 0.00 0.00 32.23 32.74 2npu h LYS 2095CO -0.52 0.15 -0.00 0.22 -2.27 0.00 0.00 179.45 177.03 2npu h ASP 2096N 0.23 0.76 -0.51 4.20 3.58 -0.50 -1.04 116.42 123.14 2npu h ASP 2096Ca 0.39 -0.31 0.00 0.00 0.42 0.00 0.00 57.03 57.53 2npu h ASP 2096Cb 0.66 -0.20 -0.02 0.00 1.72 0.00 0.00 39.33 41.48 2npu h ASP 2096CO -0.52 0.88 0.32 0.25 -2.88 0.00 0.00 179.24 177.30 2npu h LEU 2097N 0.61 0.59 -0.60 2.28 5.85 0.11 -1.51 115.31 122.64 2npu h LEU 2097Ca 0.12 -0.03 0.01 0.00 0.84 0.00 0.00 57.88 58.82 2npu h LEU 2097Cb 0.50 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 41.35 2npu h LEU 2097CO 0.02 0.45 0.39 0.74 -0.34 0.00 0.00 178.44 179.70 2npu h THR 2098N 0.68 1.13 -0.37 1.05 2.02 0.19 -0.54 112.91 117.07 2npu h THR 2098Ca 0.18 -0.27 0.05 0.00 0.77 0.00 0.00 66.41 67.14 2npu h THR 2098Cb -0.05 0.27 -0.04 0.00 -1.74 0.00 0.00 68.15 66.59 2npu h THR 2098CO -0.04 0.14 0.11 1.56 0.37 0.00 0.00 175.52 177.67 2npu h GLN 2099N 0.79 0.25 -0.79 6.66 7.50 -0.65 0.17 115.11 129.03 2npu h GLN 2099Ca 0.23 -0.01 -0.01 0.00 0.50 0.00 0.00 58.65 59.35 2npu h GLN 2099Cb -0.06 -0.06 -0.04 0.00 0.05 0.00 0.00 27.48 27.37 2npu h GLN 2099CO -0.06 0.16 0.47 0.00 -1.50 0.00 0.00 178.83 177.90 2npu h ALA 2100N 1.25 1.32 -0.15 3.87 0.00 -0.81 0.60 119.26 125.34 2npu h ALA 2100Ca 0.17 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2100Cb 0.17 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 2npu h ALA 2100CO -0.19 0.57 -0.13 -1.49 0.00 0.00 0.00 179.25 178.01 2npu h TRP 2101N 1.10 0.25 -0.12 0.00 4.06 0.31 -1.34 115.95 120.21 2npu h TRP 2101Ca 0.28 -0.03 -0.03 0.00 2.06 0.00 0.00 58.89 61.18 2npu h TRP 2101Cb -0.02 -0.07 -0.00 0.00 -1.00 0.00 0.00 29.16 28.06 2npu h TRP 2101CO 0.01 0.37 -0.04 0.22 -3.56 0.00 0.00 178.44 175.44 2npu h ASP 2102N 0.23 0.24 -0.04 -3.49 1.82 0.14 -0.98 116.42 114.34 2npu h ASP 2102Ca 0.05 -0.39 0.03 0.00 -0.39 0.00 0.00 57.03 56.33 2npu h ASP 2102Cb 0.37 -0.07 -0.04 0.00 0.68 0.00 0.00 39.33 40.27 2npu h ASP 2102CO 0.02 0.58 -0.21 -0.07 -1.61 0.00 0.00 179.24 177.95 2npu h LEU 2103N -0.09 -0.61 0.10 2.28 4.07 -0.60 -0.79 115.31 119.66 2npu h LEU 2103Ca 0.03 0.09 0.02 0.00 0.08 0.00 0.00 57.88 58.10 2npu h LEU 2103Cb 0.48 0.26 -0.04 0.00 1.08 0.00 0.00 40.66 42.44 2npu h LEU 2103CO 0.01 -0.27 -0.30 1.88 -1.08 0.00 0.00 178.44 178.69 2npu h TYR 2104N -0.31 -0.80 -1.03 1.13 0.05 -1.23 -1.16 116.97 113.61 2npu h TYR 2104Ca 0.07 0.02 0.26 0.00 0.05 0.00 0.00 58.73 59.13 2npu h TYR 2104Cb 0.41 0.34 -0.10 0.00 1.01 0.00 0.00 36.73 38.38 2npu h TYR 2104CO -0.27 -0.40 0.65 -0.92 -1.05 0.00 0.00 178.16 176.17 2npu h TYR 2105N -0.50 0.78 0.12 4.88 5.03 -0.80 1.62 116.97 128.09 2npu h TYR 2105Ca 0.04 0.03 -0.01 0.00 2.58 0.00 0.00 58.73 61.37 2npu h TYR 2105Cb 0.54 -0.23 0.00 0.00 1.55 0.00 0.00 36.73 38.60 2npu h TYR 2105CO -0.28 0.06 -0.06 0.45 -1.32 0.00 0.00 178.16 177.02 2npu h HIS 2106N 0.46 -0.15 -0.06 -3.82 3.86 0.04 1.19 115.15 116.66 2npu h HIS 2106Ca 0.61 -0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.80 2npu h HIS 2106Cb 1.41 0.05 -0.00 0.00 1.06 0.00 0.00 27.41 29.93 2npu h HIS 2106CO -0.00 0.04 -0.02 -0.39 0.86 0.00 0.00 177.93 178.41 2npu h VAL 2107N -0.32 1.30 -0.03 2.45 -1.51 0.01 0.08 116.25 118.24 2npu h VAL 2107Ca -0.02 -0.96 -0.02 0.00 -1.23 0.00 0.00 66.70 64.48 2npu h VAL 2107Cb 0.26 1.81 -0.00 0.00 -2.13 0.00 0.00 31.29 31.23 2npu h VAL 2107CO 0.03 0.26 -0.06 -0.26 -1.23 0.00 0.00 177.57 176.32 2npu h PHE 2108N -0.23 0.04 0.03 5.19 -1.00 0.23 -1.22 116.94 119.98 2npu h PHE 2108Ca 0.02 -0.00 -0.22 0.00 2.81 0.00 0.00 57.97 60.58 2npu h PHE 2108Cb 0.43 -0.01 -0.01 0.00 3.61 0.00 0.00 35.95 39.97 2npu h PHE 2108CO 0.06 0.10 -0.97 -0.09 -1.61 0.00 0.00 178.31 175.80 2npu h ARG 2109N 0.04 0.23 0.16 1.51 2.43 0.17 -3.26 114.38 115.65 2npu h ARG 2109Ca 0.01 -0.28 -0.01 0.00 -0.81 0.00 0.00 59.98 58.89 2npu h ARG 2109Cb 0.13 0.09 0.00 0.00 -0.42 0.00 0.00 29.97 29.77 2npu h ARG 2109CO 0.01 1.03 -0.08 0.00 -1.51 0.00 0.00 179.97 179.42 2npu h ARG 2110N 0.11 -0.21 -1.06 0.20 2.47 0.10 0.42 114.38 116.41 2npu h ARG 2110Ca -0.06 0.01 0.34 0.00 -1.26 0.00 0.00 59.98 59.01 2npu h ARG 2110Cb 1.63 0.05 -0.14 0.00 -1.65 0.00 0.00 29.97 29.85 2npu h ARG 2110CO 0.15 0.10 0.63 -0.84 0.56 0.00 0.00 179.97 180.57 2npu h ILE 2111N -0.53 0.27 0.00 2.04 3.07 -1.35 0.12 117.51 121.13 2npu h ILE 2111Ca -0.02 -0.09 -0.00 0.00 1.55 0.00 0.00 64.86 66.30 2npu h ILE 2111Cb 0.41 -0.02 0.00 0.00 -0.27 0.00 0.00 36.82 36.93 2npu h ILE 2111CO 0.04 0.05 -0.00 0.77 -1.05 0.00 0.00 178.15 177.95 2npu h SER 2112N 0.27 -0.00 -1.10 2.16 4.64 -1.54 -3.46 113.55 114.52 2npu h SER 2112Ca 0.75 -0.94 -0.76 0.00 -0.47 0.00 0.00 61.79 60.36 2npu h SER 2112Cb 1.86 0.00 0.06 0.00 -0.31 0.00 0.00 62.40 64.00 2npu h SER 2112CO -0.56 0.97 0.04 1.17 -0.87 0.00 0.00 176.83 177.58 2npu n LYS 2113N -4.62 0.15 0.00 4.77 3.00 0.14 -4.98 118.16 116.62 2npu n LYS 2113Ca -0.09 0.05 0.00 0.00 -0.00 0.00 0.00 58.31 58.27 2npu n LYS 2113Cb 0.45 -1.51 0.00 0.00 0.00 0.00 0.00 35.03 33.97 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.40 178.34