#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2npu h GLU 2015N 0.00 0.00 -4.48 0.03 3.07 -2.09 -3.47 114.58 107.65 2npu h GLU 2015Ca 0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 2npu h GLU 2015Cb 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 27.91 2npu h GLU 2015CO 0.00 0.00 -0.08 1.28 -1.40 0.00 0.00 179.01 178.81 2npu n LEU 2016N -2.30 -5.21 -4.41 1.33 7.99 -1.26 -4.84 117.00 108.30 2npu n LEU 2016Ca 0.01 0.06 -0.55 0.00 -0.01 0.00 0.00 56.01 55.52 2npu n LEU 2016Cb 0.18 -2.47 -0.06 0.00 -0.11 0.00 0.00 43.42 40.95 2npu n LEU 2016CO 0.18 -0.91 0.39 -0.38 -1.51 0.00 0.00 177.39 175.15 2npu n ILE 2017N -1.20 0.59 -3.67 -0.08 -0.00 -1.26 -4.89 119.36 108.86 2npu n ILE 2017Ca 0.02 -0.15 -0.38 0.00 -0.00 0.00 0.00 62.75 62.24 2npu n ILE 2017Cb 0.45 0.00 -0.10 0.00 -0.00 0.00 0.00 39.64 39.99 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 -0.30 2.36 0.05 0.38 1.81 -1.26 -5.06 118.95 116.93 2npu s ARG 2018Ca 0.82 -1.99 -0.37 0.00 -1.72 0.00 0.00 55.73 52.47 2npu s ARG 2018Cb -1.15 -3.77 -0.19 0.00 -0.45 0.00 0.00 34.95 29.39 2npu s ARG 2018CO 0.56 -1.15 0.97 1.55 -0.68 0.00 0.00 175.30 176.56 2npu n VAL 2019N 4.43 0.44 0.20 3.52 3.14 -1.26 -4.82 118.33 123.99 2npu n VAL 2019Ca -0.01 -0.11 0.09 0.00 -2.96 0.00 0.00 64.34 61.35 2npu n VAL 2019Cb 0.41 -0.07 0.32 0.00 -1.06 0.00 0.00 33.84 33.44 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 2.68 0.00 -3.52 1.45 0.13 -1.99 -3.38 132.00 127.37 2npu h PRO 2020Ca -0.46 0.00 -0.66 0.00 -0.87 0.00 0.00 66.00 64.01 2npu h PRO 2020Cb 1.42 0.00 -0.39 0.00 0.13 0.00 0.00 31.00 32.16 2npu h PRO 2020CO 0.64 0.25 -0.55 0.96 -0.23 0.00 0.00 178.00 179.07 2npu s ILE 2021N -3.40 2.93 0.00 -3.56 -0.00 -1.26 -4.90 121.20 111.01 2npu s ILE 2021Ca 0.02 -3.16 0.00 0.00 -0.00 0.00 0.00 60.65 57.51 2npu s ILE 2021Cb 0.09 -2.99 0.00 0.00 -0.00 0.00 0.00 42.46 39.56 2npu s ILE 2021CO 0.66 -0.81 0.00 -0.11 -0.00 0.00 0.00 174.94 174.68 2npu n LEU 2022N 3.28 0.00 -0.19 0.37 0.00 -1.26 -4.99 117.00 114.21 2npu n LEU 2022Ca 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 56.01 56.05 2npu n LEU 2022Cb 0.34 0.00 0.06 0.00 0.00 0.00 0.00 43.42 43.82 2npu n LEU 2022CO 0.33 0.00 0.77 -0.50 0.00 0.00 0.00 177.39 177.99 2npu h TRP 2023N 0.00 -0.26 -0.35 1.96 4.06 -1.95 1.55 115.95 120.97 2npu h TRP 2023Ca 0.00 0.05 0.10 0.00 2.06 0.00 0.00 58.89 61.10 2npu h TRP 2023Cb 0.00 0.20 -0.01 0.00 -1.00 0.00 0.00 29.16 28.35 2npu h TRP 2023CO 0.00 -0.23 0.72 0.45 -3.56 0.00 0.00 178.44 175.82 2npu h HIS 2024N 0.02 0.00 -0.11 0.49 3.86 -1.94 1.86 115.15 119.33 2npu h HIS 2024Ca 0.28 0.00 -0.19 0.00 -1.16 0.00 0.00 60.37 59.31 2npu h HIS 2024Cb 0.43 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.90 2npu h HIS 2024CO -0.45 0.00 -0.70 1.49 0.86 0.00 0.00 177.93 179.13 2npu h GLU 2025N 0.00 0.50 -0.05 2.45 4.81 0.20 -1.16 114.58 121.32 2npu h GLU 2025Ca 0.17 -0.38 -0.16 0.00 -0.13 0.00 0.00 59.36 58.86 2npu h GLU 2025Cb 1.60 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 31.04 2npu h GLU 2025CO -0.00 1.01 -0.66 0.00 -0.73 0.00 0.00 179.01 178.63 2npu h MET 2026N 0.35 0.22 0.07 1.92 -0.00 0.29 -1.43 114.93 116.35 2npu h MET 2026Ca -0.03 -0.17 -0.00 0.00 -0.00 0.00 0.00 59.70 59.50 2npu h MET 2026Cb 1.28 0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.91 2npu h MET 2026CO 0.13 0.80 -0.03 -1.49 -0.00 0.00 0.00 176.91 176.31 2npu h TRP 2027N 0.16 -0.08 0.33 -0.10 4.06 -1.34 1.50 115.95 120.48 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 1.18 0.03 -0.03 0.00 -1.00 0.00 0.00 29.16 29.34 2npu h TRP 2027CO 0.02 0.44 -0.50 1.25 -3.56 0.00 0.00 178.44 176.09 2npu h HIS 2028N -0.68 -1.42 -0.21 0.49 -0.00 -1.22 0.66 115.15 112.76 2npu h HIS 2028Ca -0.01 0.02 -0.09 0.00 -0.00 0.00 0.00 60.37 60.29 2npu h HIS 2028Cb 0.56 0.58 -0.01 0.00 -0.00 0.00 0.00 27.41 28.54 2npu h HIS 2028CO 0.11 -0.63 -0.28 1.05 -0.00 0.00 0.00 177.93 178.18 2npu h GLU 2029N -0.89 0.41 0.58 5.26 4.11 -1.35 -0.43 114.58 122.27 2npu h GLU 2029Ca -0.03 -0.16 -0.03 0.00 0.07 0.00 0.00 59.36 59.21 2npu h GLU 2029Cb 0.82 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.05 2npu h GLU 2029CO -0.16 0.66 -0.29 0.78 0.07 0.00 0.00 179.01 180.07 2npu h GLY 2030N 1.04 -0.85 1.95 1.06 0.00 0.28 -1.58 103.07 104.97 2npu h GLY 2030Ca 0.05 0.32 -0.00 0.00 0.00 0.00 0.00 47.33 47.70 2npu h GLY 2030CO 0.05 -0.30 0.02 -2.00 0.00 0.00 0.00 176.54 174.31 2npu h LEU 2031N -0.79 0.06 -0.02 3.11 5.85 0.28 -0.93 115.31 122.88 2npu h LEU 2031Ca -0.08 -0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.67 2npu h LEU 2031Cb 0.61 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.58 2npu h LEU 2031CO 0.12 0.06 -0.21 -0.33 -0.34 0.00 0.00 178.44 177.74 2npu h GLU 2032N 0.07 -0.32 0.01 1.25 4.39 -0.77 2.17 114.58 121.39 2npu h GLU 2032Ca 0.02 0.02 -0.00 0.00 0.34 0.00 0.00 59.36 59.74 2npu h GLU 2032Cb 0.02 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2npu h GLU 2032CO -0.00 -0.21 -0.00 1.49 -1.16 0.00 0.00 179.01 179.12 2npu h GLU 2033N -0.33 -0.01 -0.32 2.33 4.81 -0.71 -1.17 114.58 119.17 2npu h GLU 2033Ca 0.07 0.00 0.05 0.00 -0.13 0.00 0.00 59.36 59.34 2npu h GLU 2033Cb 0.42 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.76 2npu h GLU 2033CO -0.21 0.43 0.05 0.00 -0.73 0.00 0.00 179.01 178.55 2npu h ALA 2034N 0.53 0.33 -0.68 2.92 0.00 -0.99 0.85 119.26 122.22 2npu h ALA 2034Ca -0.00 0.07 0.06 0.00 0.00 0.00 0.00 54.91 55.03 2npu h ALA 2034Cb 0.45 0.09 -0.05 0.00 0.00 0.00 0.00 17.79 18.27 2npu h ALA 2034CO 0.00 -0.36 0.38 0.66 0.00 0.00 0.00 179.25 179.94 2npu h SER 2035N 0.16 0.57 -0.32 0.00 4.64 0.36 0.09 113.55 119.05 2npu h SER 2035Ca 0.15 0.03 -0.02 0.00 -0.47 0.00 0.00 61.79 61.48 2npu h SER 2035Cb 0.18 -0.08 -0.02 0.00 -0.31 0.00 0.00 62.40 62.16 2npu h SER 2035CO -0.21 0.37 0.15 -0.09 -0.87 0.00 0.00 176.83 176.18 2npu h ARG 2036N 0.71 0.52 -0.14 4.77 2.43 -0.08 1.50 114.38 124.09 2npu h ARG 2036Ca 0.30 -0.06 -0.12 0.00 -0.81 0.00 0.00 59.98 59.29 2npu h ARG 2036Cb 0.18 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.62 2npu h ARG 2036CO -0.18 0.44 -0.45 -0.07 -1.51 0.00 0.00 179.97 178.19 2npu h LEU 2037N 0.52 0.35 0.00 3.80 3.38 0.93 1.30 115.31 125.60 2npu h LEU 2037Ca 0.13 -0.16 -0.05 0.00 0.09 0.00 0.00 57.88 57.89 2npu h LEU 2037Cb 0.11 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 2npu h LEU 2037CO -0.01 0.76 -0.34 0.22 0.09 0.00 0.00 178.44 179.16 2npu h TYR 2038N 0.27 0.00 -0.04 1.13 3.20 0.25 -2.69 116.97 119.09 2npu h TYR 2038Ca 0.02 0.00 -0.05 0.00 3.14 0.00 0.00 58.73 61.84 2npu h TYR 2038Cb 0.91 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.18 2npu h TYR 2038CO 0.02 0.65 -0.17 0.74 -1.64 0.00 0.00 178.16 177.76 2npu h PHE 2039N -1.00 0.26 0.73 -3.82 0.04 0.20 -3.35 116.94 109.99 2npu h PHE 2039Ca -0.07 -0.11 -0.04 0.00 2.80 0.00 0.00 57.97 60.55 2npu h PHE 2039Cb 0.69 -0.04 0.01 0.00 2.20 0.00 0.00 35.95 38.81 2npu h PHE 2039CO 0.08 0.80 -0.35 0.78 -0.60 0.00 0.00 178.31 179.02 2npu h GLY 2040N -0.35 -1.02 -0.30 -1.45 0.00 0.16 -3.47 103.07 96.64 2npu h GLY 2040Ca -0.01 0.38 -0.59 0.00 0.00 0.00 0.00 47.33 47.11 2npu h GLY 2040CO 0.04 -0.37 -0.39 1.18 0.00 0.00 0.00 176.54 176.99 2npu n GLU 2041N -5.44 0.82 -1.09 4.80 1.02 -0.72 -5.00 120.64 115.03 2npu n GLU 2041Ca -0.13 -3.37 -0.14 0.00 -0.02 0.00 0.00 57.16 53.49 2npu n GLU 2041Cb 0.40 0.76 0.16 0.00 -0.02 0.00 0.00 31.44 32.74 2npu n GLU 2041CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 2npu n ARG 2042N -1.32 2.20 -3.50 3.49 3.00 -1.22 -3.61 116.66 115.69 2npu n ARG 2042Ca -0.15 -3.27 -0.36 0.00 -0.01 0.00 0.00 57.85 54.07 2npu n ARG 2042Cb 0.59 -2.00 -0.05 0.00 0.00 0.00 0.00 32.46 31.00 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 -1.07 4.52 0.30 0.55 3.02 -1.16 -4.85 115.26 116.57 2npu n ASN 2043Ca 0.44 -3.22 0.16 0.00 -0.03 0.00 0.00 54.58 51.93 2npu n ASN 2043Cb 1.13 -1.04 0.81 0.00 -0.61 0.00 0.00 39.78 40.07 2npu n ASN 2043CO 0.00 0.00 0.00 0.58 -2.62 0.00 0.00 177.26 175.22 2npu h VAL 2044N 3.80 0.06 -0.98 2.41 2.07 -1.87 0.15 116.25 121.89 2npu h VAL 2044Ca 0.17 0.00 0.22 0.00 0.82 0.00 0.00 66.70 67.91 2npu h VAL 2044Cb 0.76 0.66 -0.09 0.00 -1.52 0.00 0.00 31.29 31.10 2npu h VAL 2044CO 0.93 0.00 0.62 0.07 0.02 0.00 0.00 177.57 179.22 2npu h LYS 2045N 0.00 0.52 0.09 1.57 5.09 -1.93 -0.42 116.57 121.49 2npu h LYS 2045Ca 0.03 -0.03 0.02 0.00 0.09 0.00 0.00 60.65 60.76 2npu h LYS 2045Cb 0.73 -0.12 -0.04 0.00 0.10 0.00 0.00 32.23 32.90 2npu h LYS 2045CO -0.00 0.34 -0.30 0.78 -2.09 0.00 0.00 179.45 178.18 2npu h GLY 2046N 0.53 -0.56 0.78 0.07 0.00 -1.06 0.18 103.07 103.01 2npu h GLY 2046Ca 0.54 0.36 -0.01 0.00 0.00 0.00 0.00 47.33 48.23 2npu h GLY 2046CO -0.28 -0.24 -0.27 1.98 0.00 0.00 0.00 176.54 177.73 2npu h MET 2047N -0.51 -0.59 -0.82 4.80 1.85 -1.29 0.27 114.93 118.65 2npu h MET 2047Ca 0.04 0.04 0.17 0.00 -0.61 0.00 0.00 59.70 59.34 2npu h MET 2047Cb 0.55 0.13 -0.11 0.00 0.43 0.00 0.00 31.60 32.61 2npu h MET 2047CO -0.20 -0.39 0.34 0.74 -0.40 0.00 0.00 176.91 177.00 2npu h PHE 2048N -0.61 0.57 0.00 1.39 0.04 -1.14 1.16 116.94 118.35 2npu h PHE 2048Ca -0.03 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.78 2npu h PHE 2048Cb 0.54 -0.13 0.00 0.00 2.20 0.00 0.00 35.95 38.56 2npu h PHE 2048CO -0.14 0.03 0.00 0.93 -0.60 0.00 0.00 178.31 178.53 2npu h GLU 2049N 0.44 0.00 0.09 1.51 4.39 -0.20 0.40 114.58 121.20 2npu h GLU 2049Ca 0.47 0.00 -0.25 0.00 0.34 0.00 0.00 59.36 59.92 2npu h GLU 2049Cb 0.79 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.43 2npu h GLU 2049CO -0.46 0.00 -1.28 0.28 -1.16 0.00 0.00 179.01 176.40 2npu h VAL 2050N 0.00 1.08 0.07 3.13 2.07 0.46 -3.34 116.25 119.73 2npu h VAL 2050Ca 0.00 -2.37 -0.24 0.00 0.82 0.00 0.00 66.70 64.91 2npu h VAL 2050Cb 0.62 2.72 0.02 0.00 -1.52 0.00 0.00 31.29 33.13 2npu h VAL 2050CO 0.00 0.65 -0.98 -0.07 0.02 0.00 0.00 177.57 177.19 2npu h LEU 2051N -0.44 0.74 -0.94 2.57 3.38 0.69 -2.32 115.31 118.99 2npu h LEU 2051Ca -0.28 -0.81 0.14 0.00 0.09 0.00 0.00 57.88 57.02 2npu h LEU 2051Cb 1.65 -0.23 -0.15 0.00 0.09 0.00 0.00 40.66 42.02 2npu h LEU 2051CO 0.03 1.47 -0.38 -0.62 0.09 0.00 0.00 178.44 179.02 2npu n GLU 2052N -3.97 -0.24 -0.02 1.13 -0.58 0.14 0.25 120.64 117.35 2npu n GLU 2052Ca -0.12 1.44 -0.12 0.00 -0.42 0.00 0.00 57.16 57.94 2npu n GLU 2052Cb 0.86 -2.14 -0.10 0.00 -0.57 0.00 0.00 31.44 29.49 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 -0.04 -0.40 3.49 0.13 -1.68 -1.15 132.00 132.35 2npu h PRO 2053Ca 0.31 0.00 0.08 0.00 -0.87 0.00 0.00 66.00 65.52 2npu h PRO 2053Cb 0.54 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.59 2npu h PRO 2053CO -0.93 0.62 -0.35 -0.07 -0.23 0.00 0.00 178.00 177.05 2npu h LEU 2054N -0.80 -1.15 0.30 1.56 4.07 -0.62 2.09 115.31 120.75 2npu h LEU 2054Ca -0.00 0.20 -0.01 0.00 0.08 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.69 0.53 0.00 0.00 1.08 0.00 0.00 40.66 42.96 2npu h LEU 2054CO 0.01 -0.33 -0.14 0.45 -1.08 0.00 0.00 178.44 177.34 2npu h HIS 2055N -0.27 -0.37 -0.29 1.13 3.86 0.32 -1.74 115.15 117.79 2npu h HIS 2055Ca 0.17 -0.01 0.07 0.00 -1.16 0.00 0.00 60.37 59.43 2npu h HIS 2055Cb 0.55 0.12 -0.07 0.00 1.06 0.00 0.00 27.41 29.07 2npu h HIS 2055CO -0.55 -0.22 -0.18 0.00 0.86 0.00 0.00 177.93 177.84 2npu h ALA 2056N 0.29 0.03 -0.98 2.45 0.00 -0.09 0.16 119.26 121.11 2npu h ALA 2056Ca -0.04 0.10 0.23 0.00 0.00 0.00 0.00 54.91 55.21 2npu h ALA 2056Cb 0.32 0.41 -0.08 0.00 0.00 0.00 0.00 17.79 18.43 2npu h ALA 2056CO 0.07 -0.58 0.64 1.98 0.00 0.00 0.00 179.25 181.36 2npu h MET 2057N -0.15 0.41 -0.06 0.00 -1.53 0.36 0.61 114.93 114.57 2npu h MET 2057Ca 0.15 -0.02 -0.12 0.00 -3.44 0.00 0.00 59.70 56.27 2npu h MET 2057Cb 0.38 -0.09 -0.01 0.00 -0.55 0.00 0.00 31.60 31.33 2npu h MET 2057CO -0.38 0.27 -0.52 0.52 0.14 0.00 0.00 176.91 176.94 2npu h MET 2058N 0.42 0.17 0.06 0.39 2.86 0.19 1.64 114.93 120.67 2npu h MET 2058Ca 0.53 -0.10 -0.00 0.00 -2.06 0.00 0.00 59.70 58.07 2npu h MET 2058Cb 1.32 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.99 2npu h MET 2058CO -0.24 0.65 -0.03 0.93 1.06 0.00 0.00 176.91 179.28 2npu h GLU 2059N 0.14 -0.08 0.00 1.72 4.39 0.12 -3.27 114.58 117.58 2npu h GLU 2059Ca 0.00 0.01 -0.05 0.00 0.34 0.00 0.00 59.36 59.65 2npu h GLU 2059Cb 0.96 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.62 2npu h GLU 2059CO 0.08 -0.06 -0.26 0.07 -1.16 0.00 0.00 179.01 177.68 2npu h ARG 2060N -0.56 0.00 -3.23 2.33 0.11 -0.75 -3.34 114.38 108.94 2npu h ARG 2060Ca -0.01 0.00 -0.66 0.00 0.10 0.00 0.00 59.98 59.41 2npu h ARG 2060Cb 0.07 0.00 -0.39 0.00 1.11 0.00 0.00 29.97 30.76 2npu h ARG 2060CO 0.01 0.26 -0.38 0.20 0.10 0.00 0.00 179.97 180.16 2npu s GLY 2061N -4.30 2.93 0.00 0.08 0.00 0.56 -5.04 107.32 101.56 2npu s GLY 2061Ca 0.00 -3.76 0.00 0.00 0.00 0.00 0.00 44.72 40.96 2npu s GLY 2061CO 0.65 1.12 0.00 -1.55 0.00 0.00 0.00 173.10 173.32 2npu n PRO 2062N 2.28 0.76 0.09 2.90 -0.04 -1.23 -3.81 135.00 135.95 2npu n PRO 2062Ca 0.18 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.64 2npu n PRO 2062Cb 0.36 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.82 2npu n PRO 2062CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 2npu n GLN 2063N -0.20 0.00 -1.00 0.54 7.27 -1.26 -5.02 117.38 117.71 2npu n GLN 2063Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 2npu n GLN 2063Cb 0.00 -0.11 0.00 0.00 2.41 0.00 0.00 30.24 32.54 2npu n GLN 2063CO 0.00 0.00 0.00 0.25 0.07 0.00 0.00 177.06 177.38 2npu n THR 2064N -3.23 0.00 0.19 1.69 -2.24 -1.26 -4.98 114.28 104.45 2npu n THR 2064Ca 0.00 0.00 0.05 0.00 -2.27 0.00 0.00 64.05 61.83 2npu n THR 2064Cb 0.00 0.00 0.39 0.00 -2.10 0.00 0.00 70.33 68.62 2npu n THR 2064CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 2npu h LEU 2065N 0.00 0.00 -0.39 3.22 7.12 -2.03 -2.45 115.31 120.78 2npu h LEU 2065Ca 0.00 0.00 -0.18 0.00 0.13 0.00 0.00 57.88 57.83 2npu h LEU 2065Cb 0.00 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.12 2npu h LEU 2065CO 0.00 0.36 -0.80 0.50 -0.13 0.00 0.00 178.44 178.37 2npu h LYS 2066N 0.00 0.18 -0.77 1.25 3.64 -2.04 -3.06 116.57 115.77 2npu h LYS 2066Ca -0.00 -0.18 0.22 0.00 -1.27 0.00 0.00 60.65 59.42 2npu h LYS 2066Cb 0.77 0.05 -0.03 0.00 -0.41 0.00 0.00 32.23 32.60 2npu h LYS 2066CO 0.05 0.89 0.86 1.49 -2.27 0.00 0.00 179.45 180.46 2npu h GLU 2067N 0.11 0.00 -0.36 1.90 4.22 -1.81 0.38 114.58 119.02 2npu h GLU 2067Ca -0.03 0.00 0.06 0.00 0.08 0.00 0.00 59.36 59.47 2npu h GLU 2067Cb 1.40 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.59 2npu h GLU 2067CO 0.12 0.00 0.05 1.79 -2.18 0.00 0.00 179.01 178.79 2npu h THR 2068N 0.00 0.79 -0.83 0.32 1.35 -1.66 0.90 112.91 113.77 2npu h THR 2068Ca 0.37 -0.06 0.12 0.00 -0.55 0.00 0.00 66.41 66.29 2npu h THR 2068Cb 2.08 0.61 -0.08 0.00 -1.73 0.00 0.00 68.15 69.03 2npu h THR 2068CO -0.00 0.03 0.44 -1.28 -0.25 0.00 0.00 175.52 174.46 2npu h SER 2069N 0.16 0.58 0.14 5.36 0.87 -0.46 2.04 113.55 122.25 2npu h SER 2069Ca 0.17 0.07 -0.01 0.00 -1.23 0.00 0.00 61.79 60.80 2npu h SER 2069Cb 0.22 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.15 2npu h SER 2069CO -0.25 0.29 -0.07 0.15 -0.53 0.00 0.00 176.83 176.42 2npu h PHE 2070N 0.69 -0.18 -0.24 2.24 3.04 -1.25 1.07 116.94 122.30 2npu h PHE 2070Ca 0.43 -0.00 0.02 0.00 3.98 0.00 0.00 57.97 62.39 2npu h PHE 2070Cb 0.52 0.06 -0.01 0.00 2.56 0.00 0.00 35.95 39.08 2npu h PHE 2070CO -0.08 0.28 0.16 -0.97 -2.02 0.00 0.00 178.31 175.68 2npu h ASN 2071N -0.84 0.21 0.00 0.41 -0.73 0.12 -1.83 115.58 112.93 2npu h ASN 2071Ca -0.02 -0.00 -0.02 0.00 1.87 0.00 0.00 56.30 58.13 2npu h ASN 2071Cb 0.54 -0.05 -0.00 0.00 0.27 0.00 0.00 38.32 39.07 2npu h ASN 2071CO 0.03 0.15 -0.11 1.56 -0.37 0.00 0.00 177.43 178.70 2npu h GLN 2072N 0.25 0.00 -0.95 6.67 4.20 0.33 1.77 115.11 127.37 2npu h GLN 2072Ca 0.10 0.00 0.30 0.00 0.06 0.00 0.00 58.65 59.10 2npu h GLN 2072Cb 0.09 0.00 -0.16 0.00 0.30 0.00 0.00 27.48 27.70 2npu h GLN 2072CO -0.02 0.84 0.27 0.00 -0.67 0.00 0.00 178.83 179.25 2npu h ALA 2073N -0.20 1.50 0.00 3.87 0.00 0.15 0.35 119.26 124.94 2npu h ALA 2073Ca -0.03 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.15 2npu h ALA 2073Cb 0.87 0.40 0.00 0.00 0.00 0.00 0.00 17.79 19.06 2npu h ALA 2073CO -0.02 -0.62 -1.42 0.66 0.00 0.00 0.00 179.25 177.85 2npu n TYR 2074N -5.31 0.00 -0.36 0.00 4.01 -0.72 -4.50 117.16 110.30 2npu n TYR 2074Ca 0.27 0.00 0.01 0.00 -0.16 0.00 0.00 57.90 58.01 2npu n TYR 2074Cb 0.87 -0.24 0.06 0.00 -0.31 0.00 0.00 39.34 39.72 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 1.43 -1.85 0.26 2.72 0.00 0.60 0.23 105.19 108.58 2npu n GLY 2075Ca -0.00 1.04 -0.13 0.00 0.00 0.00 0.00 46.02 46.93 2npu n GLY 2075CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 2npu h ARG 2076N 0.00 0.87 0.83 1.61 -0.00 -1.78 -1.19 114.38 114.71 2npu h ARG 2076Ca 0.36 -0.48 -0.04 0.00 -0.00 0.00 0.00 59.98 59.82 2npu h ARG 2076Cb 0.59 0.03 0.01 0.00 -0.00 0.00 0.00 29.97 30.60 2npu h ARG 2076CO -0.94 1.12 -0.40 -0.44 -0.00 0.00 0.00 179.97 179.31 2npu h ASP 2077N 0.70 -0.94 -0.97 0.08 3.32 0.43 -0.65 116.42 118.40 2npu h ASP 2077Ca 0.05 0.03 0.18 0.00 0.02 0.00 0.00 57.03 57.31 2npu h ASP 2077Cb 1.02 0.24 -0.09 0.00 0.22 0.00 0.00 39.33 40.72 2npu h ASP 2077CO 0.10 -0.64 0.61 -0.07 -1.72 0.00 0.00 179.24 177.52 2npu h LEU 2078N -1.17 0.67 -0.28 1.55 3.38 0.27 0.59 115.31 120.32 2npu h LEU 2078Ca -0.11 0.07 0.03 0.00 0.09 0.00 0.00 57.88 57.95 2npu h LEU 2078Cb 0.85 -0.06 -0.03 0.00 0.09 0.00 0.00 40.66 41.52 2npu h LEU 2078CO 0.19 0.27 0.12 0.24 0.09 0.00 0.00 178.44 179.34 2npu h MET 2079N 0.67 0.25 0.81 1.13 2.86 -0.87 0.83 114.93 120.61 2npu h MET 2079Ca 0.52 -0.01 -0.04 0.00 -2.06 0.00 0.00 59.70 58.11 2npu h MET 2079Cb 0.93 -0.06 0.01 0.00 0.06 0.00 0.00 31.60 32.54 2npu h MET 2079CO -0.29 0.16 -0.39 1.49 1.06 0.00 0.00 176.91 178.95 2npu h GLU 2080N 0.25 -1.05 -0.90 1.72 4.81 0.64 -1.36 114.58 118.69 2npu h GLU 2080Ca 0.12 0.07 0.14 0.00 -0.13 0.00 0.00 59.36 59.56 2npu h GLU 2080Cb 0.07 0.24 -0.09 0.00 0.63 0.00 0.00 28.75 29.60 2npu h GLU 2080CO -0.11 -0.69 0.51 0.00 -0.73 0.00 0.00 179.01 177.99 2npu h ALA 2081N -1.17 1.37 -0.69 2.92 0.00 -1.07 0.86 119.26 121.47 2npu h ALA 2081Ca -0.11 0.06 0.08 0.00 0.00 0.00 0.00 54.91 54.94 2npu h ALA 2081Cb 0.85 -0.09 -0.07 0.00 0.00 0.00 0.00 17.79 18.48 2npu h ALA 2081CO 0.18 0.02 0.35 0.37 0.00 0.00 0.00 179.25 180.17 2npu h GLN 2082N 0.75 0.60 -0.49 0.00 4.15 0.87 0.55 115.11 121.54 2npu h GLN 2082Ca 0.48 -0.04 -0.06 0.00 0.77 0.00 0.00 58.65 59.80 2npu h GLN 2082Cb 0.60 -0.13 -0.02 0.00 0.21 0.00 0.00 27.48 28.13 2npu h GLN 2082CO -0.32 0.39 0.08 1.49 -1.93 0.00 0.00 178.83 178.54 2npu h GLU 2083N 0.61 0.77 -0.08 1.69 4.81 0.29 -1.44 114.58 121.24 2npu h GLU 2083Ca 0.33 -0.17 -0.13 0.00 -0.13 0.00 0.00 59.36 59.25 2npu h GLU 2083Cb 0.31 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 2npu h GLU 2083CO -0.24 0.73 -0.55 -1.49 -0.73 0.00 0.00 179.01 176.72 2npu h TRP 2084N 0.74 0.29 -0.04 0.92 4.06 0.09 -1.22 115.95 120.79 2npu h TRP 2084Ca 0.16 -0.10 -0.00 0.00 2.06 0.00 0.00 58.89 61.01 2npu h TRP 2084Cb 0.34 -0.05 -0.00 0.00 -1.00 0.00 0.00 29.16 28.44 2npu h TRP 2084CO 0.02 0.73 0.02 0.00 -3.56 0.00 0.00 178.44 175.65 2npu h ARG 2086N 0.01 0.82 -0.57 0.00 -0.00 -1.15 0.17 114.38 113.66 2npu h ARG 2086Ca 0.01 -0.12 0.12 0.00 -0.50 0.00 0.00 59.98 59.49 2npu h ARG 2086Cb 0.05 -0.15 -0.10 0.00 0.00 0.00 0.00 29.97 29.77 2npu h ARG 2086CO -0.00 0.67 -0.05 0.87 0.00 0.00 0.00 179.97 181.46 2npu h LYS 2087N 0.77 0.07 0.13 0.04 1.57 -0.86 0.20 116.57 118.49 2npu h LYS 2087Ca 0.19 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.96 2npu h LYS 2087Cb 0.12 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.42 2npu h LYS 2087CO -0.02 0.05 -0.06 -0.92 -0.57 0.00 0.00 179.45 177.92 2npu h TYR 2088N 0.08 -0.16 -0.82 -1.35 5.03 -0.92 -3.02 116.97 115.81 2npu h TYR 2088Ca 0.29 -0.00 0.24 0.00 2.58 0.00 0.00 58.73 61.83 2npu h TYR 2088Cb 0.46 0.05 -0.03 0.00 1.55 0.00 0.00 36.73 38.76 2npu h TYR 2088CO -0.39 0.27 0.87 0.52 -1.32 0.00 0.00 178.16 178.12 2npu h MET 2089N -0.67 0.00 -0.85 1.82 2.86 -0.02 2.81 114.93 120.88 2npu h MET 2089Ca -0.02 0.00 0.03 0.00 -2.06 0.00 0.00 59.70 57.65 2npu h MET 2089Cb 0.50 0.00 -0.05 0.00 0.06 0.00 0.00 31.60 32.12 2npu h MET 2089CO 0.03 0.00 0.55 -0.22 1.06 0.00 0.00 176.91 178.33 2npu h LYS 2090N 0.00 1.06 0.00 1.72 3.11 -0.84 -3.42 116.57 118.20 2npu h LYS 2090Ca 0.39 -0.06 0.00 0.00 -2.81 0.00 0.00 60.65 58.16 2npu h LYS 2090Cb 2.13 -0.24 0.00 0.00 -1.00 0.00 0.00 32.23 33.12 2npu h LYS 2090CO -0.00 0.70 0.00 0.45 -2.81 0.00 0.00 179.45 177.78 2npu n SER 2091N -4.54 0.00 0.00 4.20 2.88 0.33 -5.12 113.62 111.38 2npu n SER 2091Ca 0.10 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.64 2npu n SER 2091Cb 0.07 0.14 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 0.34 1.29 3.14 0.46 0.00 0.86 -5.06 105.19 106.22 2npu n GLY 2092Ca 0.00 -0.31 -0.38 0.00 0.00 0.00 0.00 46.02 45.33 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 0.00 5.43 0.28 1.61 0.01 -1.26 -4.94 114.94 116.07 2npu s ASN 2093Ca 0.00 -2.31 0.01 0.00 -0.71 0.00 0.00 52.86 49.85 2npu s ASN 2093Cb 0.00 -1.90 0.67 0.00 0.41 0.00 0.00 41.25 40.44 2npu s ASN 2093CO 0.00 -0.52 1.65 0.58 -1.51 0.00 0.00 177.10 177.30 2npu h VAL 2094N 5.88 0.35 -0.54 1.60 2.07 -1.97 0.92 116.25 124.56 2npu h VAL 2094Ca -0.10 -0.08 0.09 0.00 0.82 0.00 0.00 66.70 67.44 2npu h VAL 2094Cb 1.02 0.10 -0.07 0.00 -1.52 0.00 0.00 31.29 30.82 2npu h VAL 2094CO 0.74 0.04 0.14 0.07 0.02 0.00 0.00 177.57 178.58 2npu h LYS 2095N 0.22 0.28 -0.01 1.57 5.09 -1.98 1.58 116.57 123.32 2npu h LYS 2095Ca 0.53 -0.02 -0.00 0.00 0.09 0.00 0.00 60.65 61.25 2npu h LYS 2095Cb 1.05 -0.06 -0.00 0.00 0.10 0.00 0.00 32.23 33.32 2npu h LYS 2095CO -0.63 0.18 -0.00 -0.44 -2.09 0.00 0.00 179.45 176.47 2npu h ASP 2096N 0.28 0.01 -0.67 7.07 3.32 -0.00 -1.39 116.42 125.04 2npu h ASP 2096Ca 0.27 -0.45 0.10 0.00 0.02 0.00 0.00 57.03 56.97 2npu h ASP 2096Cb 0.37 -0.00 -0.07 0.00 0.22 0.00 0.00 39.33 39.84 2npu h ASP 2096CO -0.33 0.46 0.29 0.25 -1.72 0.00 0.00 179.24 178.19 2npu h LEU 2097N -0.44 0.34 -0.18 1.55 5.85 0.12 0.11 115.31 122.67 2npu h LEU 2097Ca 0.00 0.07 0.01 0.00 0.84 0.00 0.00 57.88 58.80 2npu h LEU 2097Cb 0.46 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.50 2npu h LEU 2097CO 0.00 0.19 0.10 0.74 -0.34 0.00 0.00 178.44 179.13 2npu h THR 2098N 0.50 1.03 -0.97 1.05 2.02 0.23 0.82 112.91 117.59 2npu h THR 2098Ca 0.34 -0.07 0.06 0.00 0.77 0.00 0.00 66.41 67.51 2npu h THR 2098Cb 0.41 0.79 -0.07 0.00 -1.74 0.00 0.00 68.15 67.54 2npu h THR 2098CO -0.30 0.04 0.62 1.56 0.37 0.00 0.00 175.52 177.81 2npu h GLN 2099N 0.22 1.10 -0.12 6.66 1.08 -0.08 0.26 115.11 124.23 2npu h GLN 2099Ca 0.07 -0.07 -0.09 0.00 -1.45 0.00 0.00 58.65 57.11 2npu h GLN 2099Cb -0.01 -0.25 -0.01 0.00 -0.05 0.00 0.00 27.48 27.16 2npu h GLN 2099CO -0.03 0.73 -0.33 0.00 -0.95 0.00 0.00 178.83 178.25 2npu h ALA 2100N 1.44 1.23 0.00 3.87 0.00 -0.23 -0.39 119.26 125.18 2npu h ALA 2100Ca 0.42 -0.35 -0.13 0.00 0.00 0.00 0.00 54.91 54.85 2npu h ALA 2100Cb 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.85 2npu h ALA 2100CO -0.17 0.52 -0.61 -1.49 0.00 0.00 0.00 179.25 177.50 2npu h TRP 2101N 0.21 0.00 0.04 0.00 4.06 0.13 -1.58 115.95 118.81 2npu h TRP 2101Ca 0.03 0.00 -0.00 0.00 2.06 0.00 0.00 58.89 60.98 2npu h TRP 2101Cb 0.68 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.84 2npu h TRP 2101CO 0.01 0.61 -0.02 0.22 -3.56 0.00 0.00 178.44 175.70 2npu h ASP 2102N 0.00 -0.05 -0.12 -3.49 3.58 0.30 -1.49 116.42 115.15 2npu h ASP 2102Ca -0.01 -0.49 0.03 0.00 0.42 0.00 0.00 57.03 56.99 2npu h ASP 2102Cb 1.10 0.01 -0.04 0.00 1.72 0.00 0.00 39.33 42.12 2npu h ASP 2102CO 0.08 0.48 -0.10 -0.07 -2.88 0.00 0.00 179.24 176.75 2npu h LEU 2103N -0.60 -0.33 0.06 2.28 3.38 -1.06 -1.27 115.31 117.78 2npu h LEU 2103Ca -0.01 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.06 2npu h LEU 2103Cb 0.53 0.17 -0.05 0.00 0.09 0.00 0.00 40.66 41.40 2npu h LEU 2103CO 0.01 -0.14 -0.35 1.88 0.09 0.00 0.00 178.44 179.93 2npu h TYR 2104N -0.12 -0.97 -1.01 1.13 0.05 -1.32 -0.97 116.97 113.75 2npu h TYR 2104Ca 0.08 0.03 0.24 0.00 0.05 0.00 0.00 58.73 59.13 2npu h TYR 2104Cb 0.24 0.42 -0.11 0.00 1.01 0.00 0.00 36.73 38.29 2npu h TYR 2104CO -0.22 -0.45 0.62 -0.92 -1.05 0.00 0.00 178.16 176.14 2npu h TYR 2105N -0.54 0.90 0.05 4.88 5.03 -0.93 1.77 116.97 128.12 2npu h TYR 2105Ca 0.04 0.03 -0.00 0.00 2.58 0.00 0.00 58.73 61.38 2npu h TYR 2105Cb 0.60 -0.26 0.00 0.00 1.55 0.00 0.00 36.73 38.62 2npu h TYR 2105CO -0.34 0.09 -0.02 1.25 -1.32 0.00 0.00 178.16 177.82 2npu h HIS 2106N 0.55 -0.06 -0.02 -3.82 2.76 -0.01 1.55 115.15 116.09 2npu h HIS 2106Ca 0.61 -0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.77 2npu h HIS 2106Cb 1.26 0.02 -0.00 0.00 1.55 0.00 0.00 27.41 30.24 2npu h HIS 2106CO -0.00 -0.01 -0.04 -0.39 -1.30 0.00 0.00 177.93 176.19 2npu h VAL 2107N -0.09 1.42 -0.15 5.26 -1.51 0.01 -0.07 116.25 121.12 2npu h VAL 2107Ca -0.01 -1.30 0.01 0.00 -1.23 0.00 0.00 66.70 64.17 2npu h VAL 2107Cb 0.07 2.24 -0.01 0.00 -2.13 0.00 0.00 31.29 31.47 2npu h VAL 2107CO 0.01 0.35 0.10 -0.26 -1.23 0.00 0.00 177.57 176.54 2npu h PHE 2108N -0.45 0.14 0.08 5.19 -1.00 0.26 -0.50 116.94 120.67 2npu h PHE 2108Ca 0.00 0.00 -0.26 0.00 2.81 0.00 0.00 57.97 60.53 2npu h PHE 2108Cb 0.58 -0.05 0.01 0.00 3.61 0.00 0.00 35.95 40.10 2npu h PHE 2108CO 0.11 0.09 -1.13 -0.09 -1.61 0.00 0.00 178.31 175.68 2npu h ARG 2109N 0.15 0.34 0.06 1.51 9.65 0.23 -3.25 114.38 123.08 2npu h ARG 2109Ca 0.06 -0.48 -0.00 0.00 -1.10 0.00 0.00 59.98 58.45 2npu h ARG 2109Cb 0.05 0.16 0.00 0.00 -1.39 0.00 0.00 29.97 28.79 2npu h ARG 2109CO -0.01 1.19 -0.03 -0.09 2.80 0.00 0.00 179.97 183.82 2npu h ARG 2110N 0.14 -0.08 -1.09 0.20 1.12 0.16 0.37 114.38 115.20 2npu h ARG 2110Ca -0.12 0.01 0.30 0.00 -1.11 0.00 0.00 59.98 59.06 2npu h ARG 2110Cb 1.82 0.02 -0.10 0.00 -0.01 0.00 0.00 29.97 31.70 2npu h ARG 2110CO 0.19 0.14 0.71 -0.84 -3.11 0.00 0.00 179.97 177.07 2npu h ILE 2111N -0.30 0.45 0.16 1.20 3.07 -1.23 0.25 117.51 121.11 2npu h ILE 2111Ca -0.01 -0.11 -0.22 0.00 1.55 0.00 0.00 64.86 66.07 2npu h ILE 2111Cb 0.27 0.11 0.02 0.00 -0.27 0.00 0.00 36.82 36.95 2npu h ILE 2111CO 0.01 0.06 -0.99 0.77 -1.05 0.00 0.00 178.15 176.95 2npu h SER 2112N 0.31 0.52 -1.69 2.16 4.64 -1.48 -3.46 113.55 114.55 2npu h SER 2112Ca 0.63 -0.94 -0.68 0.00 -0.47 0.00 0.00 61.79 60.33 2npu h SER 2112Cb 1.73 -0.17 0.06 0.00 -0.31 0.00 0.00 62.40 63.72 2npu h SER 2112CO -0.29 1.47 0.35 1.17 -0.87 0.00 0.00 176.83 178.65 2npu n LYS 2113N -4.04 1.04 0.00 4.77 3.00 0.13 -5.11 118.16 117.94 2npu n LYS 2113Ca -0.16 0.37 0.00 0.00 -0.00 0.00 0.00 58.31 58.53 2npu n LYS 2113Cb 0.88 -1.95 0.00 0.00 0.00 0.00 0.00 35.03 33.96 2npu n LYS 2113CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.40 178.44