#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 3.16 -0.40 2.12 -0.58 -1.26 -5.10 120.64 118.58 2npu n GLU 2015Ca 0.00 -0.02 0.00 0.00 -0.42 0.00 0.00 57.16 56.72 2npu n GLU 2015Cb 0.00 -0.91 0.00 0.00 -0.57 0.00 0.00 31.44 29.96 2npu n GLU 2015CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 2npu n LEU 2016N -1.36 -1.91 0.00 -4.62 0.00 -1.26 -4.65 117.00 103.20 2npu n LEU 2016Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56.01 56.01 2npu n LEU 2016Cb 0.11 -0.63 0.00 0.00 0.00 0.00 0.00 43.42 42.90 2npu n LEU 2016CO 0.11 0.00 0.00 -0.38 0.00 0.00 0.00 177.39 177.12 2npu n ILE 2017N 0.05 0.00 -1.32 1.96 5.41 -1.26 -4.80 119.36 119.40 2npu n ILE 2017Ca 0.00 0.00 -0.57 0.00 1.00 0.00 0.00 62.75 63.18 2npu n ILE 2017Cb 0.00 0.00 -0.10 0.00 -0.71 0.00 0.00 39.64 38.83 2npu n ILE 2017CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 176.55 175.41 2npu n ARG 2018N 0.00 0.38 -1.43 0.38 3.00 -1.26 -4.74 116.66 112.99 2npu n ARG 2018Ca 0.00 0.10 -0.51 0.00 -0.00 0.00 0.00 57.85 57.44 2npu n ARG 2018Cb 0.00 -1.84 -0.05 0.00 0.00 0.00 0.00 32.46 30.58 2npu n ARG 2018CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 2npu n VAL 2019N 6.72 1.39 0.03 5.15 0.31 -1.26 -4.55 118.33 126.11 2npu n VAL 2019Ca 0.50 -0.35 -0.18 0.00 -0.01 0.00 0.00 64.34 64.30 2npu n VAL 2019Cb 0.05 -0.01 -0.08 0.00 -0.91 0.00 0.00 33.84 32.89 2npu n VAL 2019CO 0.00 0.00 0.00 1.55 -1.32 0.00 0.00 176.83 177.06 2npu h PRO 2020N 1.63 0.69 -2.38 5.55 0.13 -1.98 -3.32 132.00 132.32 2npu h PRO 2020Ca -0.35 -0.67 -0.79 0.00 -0.87 0.00 0.00 66.00 63.31 2npu h PRO 2020Cb 1.44 0.18 -0.23 0.00 0.13 0.00 0.00 31.00 32.51 2npu h PRO 2020CO 0.60 1.27 1.39 -0.89 -0.23 0.00 0.00 178.00 180.13 2npu n ILE 2021N -3.87 5.86 -3.85 -3.56 5.41 -1.26 -4.90 119.36 113.19 2npu n ILE 2021Ca -0.09 -5.55 -0.11 0.00 1.00 0.00 0.00 62.75 57.99 2npu n ILE 2021Cb 0.83 -1.71 -0.09 0.00 -0.71 0.00 0.00 39.64 37.95 2npu n ILE 2021CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 176.55 176.33 2npu s LEU 2022N -3.67 1.42 0.05 1.39 1.98 -1.25 -5.05 118.68 113.55 2npu s LEU 2022Ca 0.42 -0.18 -0.25 0.00 -2.89 0.00 0.00 54.13 51.24 2npu s LEU 2022Cb 0.18 0.80 -0.17 0.00 0.66 0.00 0.00 46.19 47.66 2npu s LEU 2022CO -0.11 -0.40 1.55 -0.50 -1.89 0.00 0.00 176.35 175.00 2npu h TRP 2023N 4.12 -0.20 -0.31 5.38 4.06 -1.91 -1.29 115.95 125.81 2npu h TRP 2023Ca -0.31 -0.00 0.09 0.00 2.06 0.00 0.00 58.89 60.73 2npu h TRP 2023Cb 1.19 0.07 -0.01 0.00 -1.00 0.00 0.00 29.16 29.40 2npu h TRP 2023CO 0.57 0.00 0.77 0.45 -3.56 0.00 0.00 178.44 176.67 2npu h HIS 2024N -0.36 0.00 -0.38 0.49 3.86 -1.95 1.62 115.15 118.43 2npu h HIS 2024Ca -0.02 0.00 -0.16 0.00 -1.16 0.00 0.00 60.37 59.03 2npu h HIS 2024Cb 0.29 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.75 2npu h HIS 2024CO -0.02 0.00 -0.38 1.49 0.86 0.00 0.00 177.93 179.88 2npu h GLU 2025N 0.00 0.92 -0.09 2.45 4.22 -1.43 -1.11 114.58 119.53 2npu h GLU 2025Ca 0.15 -0.49 -0.15 0.00 0.08 0.00 0.00 59.36 58.95 2npu h GLU 2025Cb 1.68 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.94 2npu h GLU 2025CO -0.00 1.14 -0.59 0.00 -2.18 0.00 0.00 179.01 177.38 2npu h MET 2026N 0.73 0.31 -0.05 1.92 -0.00 0.23 0.20 114.93 118.28 2npu h MET 2026Ca 0.06 -0.21 -0.01 0.00 -0.00 0.00 0.00 59.70 59.54 2npu h MET 2026Cb 0.97 0.03 -0.00 0.00 -0.00 0.00 0.00 31.60 32.60 2npu h MET 2026CO 0.09 0.81 -0.01 -1.49 -0.00 0.00 0.00 176.91 176.32 2npu h TRP 2027N 0.23 0.10 -0.18 -0.10 4.06 -1.31 1.60 115.95 120.35 2npu h TRP 2027Ca -0.00 -0.02 -0.02 0.00 2.06 0.00 0.00 58.89 60.91 2npu h TRP 2027Cb 1.10 -0.02 -0.01 0.00 -1.00 0.00 0.00 29.16 29.23 2npu h TRP 2027CO 0.03 0.42 0.05 1.25 -3.56 0.00 0.00 178.44 176.63 2npu h HIS 2028N -0.25 0.30 -0.56 0.49 -0.00 -1.16 -1.48 115.15 112.49 2npu h HIS 2028Ca 0.01 -0.03 -0.09 0.00 -0.00 0.00 0.00 60.37 60.26 2npu h HIS 2028Cb 0.38 -0.09 -0.02 0.00 -0.00 0.00 0.00 27.41 27.69 2npu h HIS 2028CO 0.05 0.39 -0.01 1.49 -0.00 0.00 0.00 177.93 179.85 2npu h GLU 2029N 0.11 0.96 0.46 5.26 4.81 -0.56 -0.08 114.58 125.54 2npu h GLU 2029Ca 0.06 -0.29 -0.02 0.00 -0.13 0.00 0.00 59.36 58.98 2npu h GLU 2029Cb 0.24 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.52 2npu h GLU 2029CO -0.00 0.95 -0.34 0.78 -0.73 0.00 0.00 179.01 179.67 2npu h GLY 2030N 0.99 -1.05 1.64 1.92 0.00 0.26 -1.30 103.07 105.53 2npu h GLY 2030Ca 0.16 0.45 0.02 0.00 0.00 0.00 0.00 47.33 47.97 2npu h GLY 2030CO 0.03 -0.34 0.19 1.41 0.00 0.00 0.00 176.54 177.83 2npu h LEU 2031N -0.78 0.26 -0.15 3.11 3.38 -1.29 0.54 115.31 120.38 2npu h LEU 2031Ca -0.06 -0.00 0.05 0.00 0.09 0.00 0.00 57.88 57.95 2npu h LEU 2031Cb 0.64 -0.06 -0.05 0.00 0.09 0.00 0.00 40.66 41.27 2npu h LEU 2031CO 0.02 0.18 -0.20 -0.33 0.09 0.00 0.00 178.44 178.21 2npu h GLU 2032N 0.31 -0.23 0.01 1.13 4.39 -0.45 1.60 114.58 121.33 2npu h GLU 2032Ca 0.12 0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.82 2npu h GLU 2032Cb 0.09 0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.79 2npu h GLU 2032CO -0.02 -0.15 -0.04 1.49 -1.16 0.00 0.00 179.01 179.12 2npu h GLU 2033N -0.24 0.02 -0.39 2.33 4.81 -0.57 -0.43 114.58 120.11 2npu h GLU 2033Ca 0.10 -0.03 0.08 0.00 -0.13 0.00 0.00 59.36 59.39 2npu h GLU 2033Cb 0.39 0.01 -0.07 0.00 0.63 0.00 0.00 28.75 29.71 2npu h GLU 2033CO -0.29 0.99 -0.09 0.00 -0.73 0.00 0.00 179.01 178.89 2npu h ALA 2034N 0.03 0.26 -0.29 2.92 0.00 0.12 0.63 119.26 122.93 2npu h ALA 2034Ca -0.01 0.15 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 2npu h ALA 2034Cb 1.01 0.29 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 2npu h ALA 2034CO 0.01 -0.45 -0.13 0.66 0.00 0.00 0.00 179.25 179.33 2npu h SER 2035N 0.00 0.62 -0.17 0.00 4.64 0.22 0.40 113.55 119.27 2npu h SER 2035Ca 0.19 -0.40 0.05 0.00 -0.47 0.00 0.00 61.79 61.15 2npu h SER 2035Cb 0.29 -0.17 -0.05 0.00 -0.31 0.00 0.00 62.40 62.15 2npu h SER 2035CO -0.40 0.89 -0.17 0.03 -0.87 0.00 0.00 176.83 176.31 2npu h ARG 2036N 0.36 -0.19 -0.39 4.77 3.08 -0.02 0.48 114.38 122.47 2npu h ARG 2036Ca 0.07 0.01 -0.14 0.00 0.07 0.00 0.00 59.98 59.99 2npu h ARG 2036Cb 0.65 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.74 2npu h ARG 2036CO 0.04 -0.13 -0.31 1.37 -1.07 0.00 0.00 179.97 179.88 2npu h LEU 2037N -0.20 0.94 0.06 3.04 8.10 0.26 0.72 115.31 128.22 2npu h LEU 2037Ca 0.11 -0.45 0.03 0.00 0.11 0.00 0.00 57.88 57.68 2npu h LEU 2037Cb 0.36 -0.26 -0.04 0.00 -0.44 0.00 0.00 40.66 40.27 2npu h LEU 2037CO -0.28 1.19 -0.31 0.22 -4.11 0.00 0.00 178.44 175.14 2npu h TYR 2038N 0.70 -0.85 -0.04 0.17 3.20 0.58 1.70 116.97 122.43 2npu h TYR 2038Ca 0.07 0.02 -0.24 0.00 3.14 0.00 0.00 58.73 61.72 2npu h TYR 2038Cb 0.89 0.37 0.02 0.00 1.54 0.00 0.00 36.73 39.55 2npu h TYR 2038CO 0.06 -0.41 -0.92 0.74 -1.64 0.00 0.00 178.16 176.00 2npu h PHE 2039N -0.50 1.00 0.00 -3.82 0.04 -0.08 -3.15 116.94 110.44 2npu h PHE 2039Ca 0.05 -0.52 -0.03 0.00 2.80 0.00 0.00 57.97 60.27 2npu h PHE 2039Cb 0.56 -0.12 -0.00 0.00 2.20 0.00 0.00 35.95 38.58 2npu h PHE 2039CO -0.31 1.35 -0.15 0.78 -0.60 0.00 0.00 178.31 179.38 2npu h GLY 2040N 0.37 0.00 -5.08 -1.45 0.00 0.67 -3.43 103.07 94.14 2npu h GLY 2040Ca -0.10 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.14 2npu h GLY 2040CO 0.18 0.00 -0.06 1.85 0.00 0.00 0.00 176.54 178.52 2npu s GLU 2041N -4.14 0.66 -0.79 4.80 2.56 0.58 -5.00 118.70 117.36 2npu s GLU 2041Ca -0.02 0.75 -0.06 0.00 0.00 0.00 0.00 54.97 55.63 2npu s GLU 2041Cb 0.13 0.32 -0.09 0.00 2.00 0.00 0.00 34.13 36.49 2npu s GLU 2041CO 0.60 -0.09 2.35 0.54 -0.56 0.00 0.00 175.26 178.10 2npu n ARG 2042N 2.70 2.13 -3.43 4.30 5.12 -1.25 -3.71 116.66 122.53 2npu n ARG 2042Ca -0.14 -1.36 -0.26 0.00 -1.93 0.00 0.00 57.85 54.15 2npu n ARG 2042Cb 0.56 -2.34 -0.08 0.00 -1.16 0.00 0.00 32.46 29.43 2npu n ARG 2042CO 0.00 0.00 0.00 0.09 -1.93 0.00 0.00 177.63 175.79 2npu n ASN 2043N 3.72 2.70 0.16 0.55 3.02 -1.26 -4.89 115.26 119.26 2npu n ASN 2043Ca 0.45 -3.20 0.19 0.00 -0.03 0.00 0.00 54.58 51.99 2npu n ASN 2043Cb 0.26 -0.67 0.79 0.00 -0.61 0.00 0.00 39.78 39.55 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 3.13 0.36 -0.82 2.41 2.07 -1.88 0.96 116.25 122.47 2npu h VAL 2044Ca 0.17 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.84 2npu h VAL 2044Cb 0.73 0.71 -0.10 0.00 -1.52 0.00 0.00 31.29 31.12 2npu h VAL 2044CO 0.72 0.00 0.38 0.07 0.02 0.00 0.00 177.57 178.76 2npu h LYS 2045N 0.00 0.52 -0.04 1.57 5.09 -1.96 -0.88 116.57 120.86 2npu h LYS 2045Ca 0.14 -0.03 0.04 0.00 0.09 0.00 0.00 60.65 60.88 2npu h LYS 2045Cb 0.83 -0.12 -0.05 0.00 0.10 0.00 0.00 32.23 32.99 2npu h LYS 2045CO -0.00 0.34 -0.26 0.78 -2.09 0.00 0.00 179.45 178.22 2npu h GLY 2046N 0.53 -0.38 0.42 0.07 0.00 -1.18 0.43 103.07 102.97 2npu h GLY 2046Ca 0.46 0.32 0.08 0.00 0.00 0.00 0.00 47.33 48.18 2npu h GLY 2046CO -0.40 -0.21 0.10 1.98 0.00 0.00 0.00 176.54 178.01 2npu h MET 2047N -0.38 0.22 -0.35 4.80 1.85 -1.32 0.17 114.93 119.92 2npu h MET 2047Ca 0.07 -0.01 -0.04 0.00 -0.61 0.00 0.00 59.70 59.11 2npu h MET 2047Cb 0.49 -0.05 -0.02 0.00 0.43 0.00 0.00 31.60 32.45 2npu h MET 2047CO -0.26 0.15 0.03 0.74 -0.40 0.00 0.00 176.91 177.17 2npu h PHE 2048N 0.23 0.54 0.00 1.39 0.04 -0.65 -0.61 116.94 117.89 2npu h PHE 2048Ca 0.23 -0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.95 2npu h PHE 2048Cb 0.29 -0.16 0.00 0.00 2.20 0.00 0.00 35.95 38.28 2npu h PHE 2048CO -0.21 0.51 0.00 0.93 -0.60 0.00 0.00 178.31 178.93 2npu h GLU 2049N 0.51 0.00 0.16 1.51 4.39 0.14 0.22 114.58 121.51 2npu h GLU 2049Ca 0.11 0.00 -0.29 0.00 0.34 0.00 0.00 59.36 59.53 2npu h GLU 2049Cb 0.28 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.94 2npu h GLU 2049CO 0.00 0.00 -1.40 -0.24 -1.16 0.00 0.00 179.01 176.21 2npu h VAL 2050N 0.00 1.12 0.03 3.13 3.04 0.75 -3.34 116.25 120.98 2npu h VAL 2050Ca 0.00 -2.49 -0.09 0.00 -1.01 0.00 0.00 66.70 63.11 2npu h VAL 2050Cb 0.63 2.85 0.01 0.00 -2.01 0.00 0.00 31.29 32.77 2npu h VAL 2050CO 0.00 0.76 -0.37 -0.07 -1.01 0.00 0.00 177.57 176.88 2npu h LEU 2051N -0.16 0.28 -0.70 3.16 -0.00 -1.21 -2.39 115.31 114.30 2npu h LEU 2051Ca -0.28 -0.84 0.11 0.00 -0.00 0.00 0.00 57.88 56.87 2npu h LEU 2051Cb 1.88 -0.09 -0.11 0.00 -0.00 0.00 0.00 40.66 42.34 2npu h LEU 2051CO 0.13 1.09 -0.28 -0.62 -0.00 0.00 0.00 178.44 178.76 2npu n GLU 2052N -4.41 -0.17 -0.02 1.13 4.71 0.78 0.29 120.64 122.95 2npu n GLU 2052Ca -0.11 1.07 -0.12 0.00 -0.01 0.00 0.00 57.16 57.99 2npu n GLU 2052Cb 0.58 -1.59 -0.10 0.00 -1.01 0.00 0.00 31.44 29.33 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 -0.06 -0.23 3.49 0.13 -1.68 -1.36 132.00 132.29 2npu h PRO 2053Ca 0.24 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 65.43 2npu h PRO 2053Cb 0.41 0.01 -0.07 0.00 0.13 0.00 0.00 31.00 31.48 2npu h PRO 2053CO -0.69 0.57 -0.38 -0.07 -0.23 0.00 0.00 178.00 177.20 2npu h LEU 2054N -0.82 -1.21 0.15 1.56 4.07 -0.25 1.59 115.31 120.41 2npu h LEU 2054Ca -0.01 0.18 0.01 0.00 0.08 0.00 0.00 57.88 58.14 2npu h LEU 2054Cb 0.66 0.52 -0.02 0.00 1.08 0.00 0.00 40.66 42.90 2npu h LEU 2054CO 0.01 -0.38 -0.18 0.45 -1.08 0.00 0.00 178.44 177.27 2npu h HIS 2055N -0.39 -0.46 -0.36 1.13 3.86 0.42 -1.49 115.15 117.86 2npu h HIS 2055Ca 0.11 0.00 0.07 0.00 -1.16 0.00 0.00 60.37 59.40 2npu h HIS 2055Cb 0.58 0.18 -0.07 0.00 1.06 0.00 0.00 27.41 29.16 2npu h HIS 2055CO -0.50 -0.26 -0.12 0.00 0.86 0.00 0.00 177.93 177.91 2npu h ALA 2056N 0.42 0.20 -0.97 2.45 0.00 -0.32 0.16 119.26 121.21 2npu h ALA 2056Ca 0.01 0.14 0.22 0.00 0.00 0.00 0.00 54.91 55.28 2npu h ALA 2056Cb 0.36 0.32 -0.08 0.00 0.00 0.00 0.00 17.79 18.39 2npu h ALA 2056CO -0.06 -0.49 0.63 1.98 0.00 0.00 0.00 179.25 181.31 2npu h MET 2057N -0.04 0.45 -0.12 0.00 -1.53 0.28 0.45 114.93 114.43 2npu h MET 2057Ca 0.18 -0.03 -0.14 0.00 -3.44 0.00 0.00 59.70 56.27 2npu h MET 2057Cb 0.31 -0.10 -0.01 0.00 -0.55 0.00 0.00 31.60 31.25 2npu h MET 2057CO -0.39 0.30 -0.55 0.52 0.14 0.00 0.00 176.91 176.93 2npu h MET 2058N 0.47 0.34 0.24 0.39 2.86 0.31 1.56 114.93 121.10 2npu h MET 2058Ca 0.53 -0.21 -0.01 0.00 -2.06 0.00 0.00 59.70 57.94 2npu h MET 2058Cb 1.23 0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.91 2npu h MET 2058CO -0.24 0.80 -0.12 0.93 1.06 0.00 0.00 176.91 179.34 2npu h GLU 2059N 0.26 -0.31 0.00 1.72 4.39 0.98 -3.26 114.58 118.36 2npu h GLU 2059Ca 0.00 0.02 -0.06 0.00 0.34 0.00 0.00 59.36 59.67 2npu h GLU 2059Cb 1.04 0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 29.75 2npu h GLU 2059CO 0.09 -0.21 -0.28 0.07 -1.16 0.00 0.00 179.01 177.53 2npu h ARG 2060N -0.74 0.00 -3.41 2.33 0.11 -0.87 -3.36 114.38 108.43 2npu h ARG 2060Ca -0.03 0.00 -0.67 0.00 0.10 0.00 0.00 59.98 59.37 2npu h ARG 2060Cb 0.25 0.00 -0.38 0.00 1.11 0.00 0.00 29.97 30.95 2npu h ARG 2060CO 0.05 0.28 -0.42 0.20 0.10 0.00 0.00 179.97 180.18 2npu s GLY 2061N -4.31 2.65 0.00 0.08 0.00 0.53 -5.05 107.32 101.22 2npu s GLY 2061Ca 0.01 -3.45 0.00 0.00 0.00 0.00 0.00 44.72 41.28 2npu s GLY 2061CO 0.66 1.09 0.00 -1.55 0.00 0.00 0.00 173.10 173.30 2npu n PRO 2062N 2.99 0.62 0.00 2.90 -0.04 -1.23 -3.81 135.00 136.43 2npu n PRO 2062Ca 0.11 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 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 -0.32 0.00 -3.80 0.54 0.00 -1.26 -5.02 117.38 107.52 2npu n GLN 2063Ca 0.00 0.00 -0.01 0.00 -0.00 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 -0.08 0.00 0.00 0.00 177.06 176.98 2npu s THR 2064N -0.96 0.00 0.54 1.69 -1.32 -1.26 -4.96 115.64 109.37 2npu s THR 2064Ca 0.00 -0.47 0.25 0.00 -1.21 0.00 0.00 61.69 60.25 2npu s THR 2064Cb 0.00 -2.43 0.37 0.00 -1.51 0.00 0.00 72.50 68.93 2npu s THR 2064CO 0.00 0.00 2.03 0.25 -2.21 0.00 0.00 174.62 174.69 2npu h LEU 2065N 2.00 0.00 -0.73 9.08 7.12 -2.02 0.57 115.31 131.33 2npu h LEU 2065Ca -0.27 0.00 -0.13 0.00 0.13 0.00 0.00 57.88 57.62 2npu h LEU 2065Cb 1.21 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 41.33 2npu h LEU 2065CO 0.31 0.00 -0.43 0.50 -0.13 0.00 0.00 178.44 178.68 2npu h LYS 2066N 0.00 0.46 0.00 1.25 3.64 -2.03 -2.69 116.57 117.20 2npu h LYS 2066Ca 0.18 -0.24 0.00 0.00 -1.27 0.00 0.00 60.65 59.32 2npu h LYS 2066Cb 0.77 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.60 2npu h LYS 2066CO -0.00 0.81 -0.48 1.49 -2.27 0.00 0.00 179.45 179.00 2npu h GLU 2067N 0.37 0.00 -0.69 1.90 4.57 -0.49 -3.30 114.58 116.94 2npu h GLU 2067Ca 0.03 0.00 0.15 0.00 -1.18 0.00 0.00 59.36 58.35 2npu h GLU 2067Cb 0.91 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.46 2npu h GLU 2067CO 0.08 0.00 0.47 1.15 -1.18 0.00 0.00 179.01 179.53 2npu h THR 2068N 0.00 0.79 -0.04 0.32 2.02 0.17 0.20 112.91 116.38 2npu h THR 2068Ca 0.00 -0.11 -0.21 0.00 0.77 0.00 0.00 66.41 66.86 2npu h THR 2068Cb 0.93 0.44 0.00 0.00 -1.74 0.00 0.00 68.15 67.78 2npu h THR 2068CO 0.00 0.06 -0.86 0.28 0.37 0.00 0.00 175.52 175.37 2npu h SER 2069N 0.33 0.56 0.25 4.18 0.02 -1.65 -1.89 113.55 115.34 2npu h SER 2069Ca 0.34 -0.41 -0.01 0.00 -0.84 0.00 0.00 61.79 60.86 2npu h SER 2069Cb 0.86 -0.17 0.00 0.00 0.14 0.00 0.00 62.40 63.23 2npu h SER 2069CO -0.09 1.19 -0.12 0.15 -1.14 0.00 0.00 176.83 176.82 2npu h PHE 2070N 0.27 -0.31 0.00 3.45 3.04 -0.84 1.51 116.94 124.06 2npu h PHE 2070Ca -0.06 -0.01 -0.04 0.00 3.98 0.00 0.00 57.97 61.84 2npu h PHE 2070Cb 1.48 0.10 -0.01 0.00 2.56 0.00 0.00 35.95 40.08 2npu h PHE 2070CO 0.06 -0.06 -0.19 -0.97 -2.02 0.00 0.00 178.31 175.13 2npu h ASN 2071N -0.52 0.00 0.06 0.41 -0.00 -1.15 -2.47 115.58 111.92 2npu h ASN 2071Ca -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 56.30 56.26 2npu h ASN 2071Cb 0.39 0.00 0.00 0.00 -0.00 0.00 0.00 38.32 38.71 2npu h ASN 2071CO 0.06 0.19 -0.03 1.56 -0.00 0.00 0.00 177.43 179.20 2npu h GLN 2072N 0.00 -0.08 -0.86 6.67 1.08 -0.98 1.49 115.11 122.44 2npu h GLN 2072Ca -0.00 0.01 0.15 0.00 -1.45 0.00 0.00 58.65 57.35 2npu h GLN 2072Cb 0.36 0.02 -0.15 0.00 -0.05 0.00 0.00 27.48 27.65 2npu h GLN 2072CO 0.02 0.42 -0.32 0.00 -0.95 0.00 0.00 178.83 178.00 2npu h ALA 2073N -0.41 0.24 0.00 3.87 0.00 0.23 0.45 119.26 123.64 2npu h ALA 2073Ca -0.01 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.17 2npu h ALA 2073Cb 0.53 0.85 0.00 0.00 0.00 0.00 0.00 17.79 19.17 2npu h ALA 2073CO 0.01 -0.56 -0.80 0.66 0.00 0.00 0.00 179.25 178.56 2npu n TYR 2074N -5.49 0.46 -0.33 0.00 4.01 -0.94 -4.24 117.16 110.63 2npu n TYR 2074Ca 0.10 0.13 0.20 0.00 -0.16 0.00 0.00 57.90 58.17 2npu n TYR 2074Cb 0.40 -0.58 0.38 0.00 -0.31 0.00 0.00 39.34 39.23 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 1.34 -1.12 0.08 2.72 0.00 0.51 0.18 105.19 108.90 2npu n GLY 2075Ca 0.03 0.89 -0.15 0.00 0.00 0.00 0.00 46.02 46.79 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 0.05 -0.09 1.61 1.12 -1.72 -2.95 114.38 112.40 2npu h ARG 2076Ca 0.67 -0.09 0.04 0.00 -1.11 0.00 0.00 59.98 59.49 2npu h ARG 2076Cb 1.54 0.03 -0.06 0.00 -0.01 0.00 0.00 29.97 31.47 2npu h ARG 2076CO -0.86 1.01 -0.35 -0.44 -3.11 0.00 0.00 179.97 176.23 2npu h ASP 2077N -0.86 -1.07 -0.95 -3.80 5.19 -0.72 0.19 116.42 114.40 2npu h ASP 2077Ca -0.02 0.15 0.17 0.00 -0.62 0.00 0.00 57.03 56.70 2npu h ASP 2077Cb 1.08 0.44 -0.08 0.00 0.18 0.00 0.00 39.33 40.95 2npu h ASP 2077CO 0.03 -0.39 0.60 -0.07 -3.12 0.00 0.00 179.24 176.29 2npu h LEU 2078N -0.45 0.67 -0.34 1.55 3.38 0.17 0.60 115.31 120.89 2npu h LEU 2078Ca 0.08 0.06 0.00 0.00 0.09 0.00 0.00 57.88 58.11 2npu h LEU 2078Cb 0.58 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.24 2npu h LEU 2078CO -0.34 0.29 0.22 -0.03 0.09 0.00 0.00 178.44 178.67 2npu h MET 2079N 0.68 0.45 0.39 1.13 4.05 -0.54 0.20 114.93 121.29 2npu h MET 2079Ca 0.50 -0.03 -0.02 0.00 -0.28 0.00 0.00 59.70 59.87 2npu h MET 2079Cb 0.86 -0.10 0.00 0.00 -0.80 0.00 0.00 31.60 31.57 2npu h MET 2079CO -0.26 0.31 -0.19 1.49 0.23 0.00 0.00 176.91 178.49 2npu h GLU 2080N 0.45 -0.50 -0.96 0.39 4.81 0.97 -1.06 114.58 118.69 2npu h GLU 2080Ca 0.12 0.03 0.13 0.00 -0.13 0.00 0.00 59.36 59.52 2npu h GLU 2080Cb -0.04 0.11 -0.09 0.00 0.63 0.00 0.00 28.75 29.37 2npu h GLU 2080CO -0.03 -0.27 0.58 0.00 -0.73 0.00 0.00 179.01 178.57 2npu h ALA 2081N -0.06 1.46 -0.93 2.92 0.00 -0.99 0.16 119.26 121.83 2npu h ALA 2081Ca -0.05 0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.90 2npu h ALA 2081Cb 0.46 -0.16 -0.05 0.00 0.00 0.00 0.00 17.79 18.05 2npu h ALA 2081CO 0.09 0.13 0.58 0.37 0.00 0.00 0.00 179.25 180.42 2npu h GLN 2082N 0.89 1.24 -0.47 0.00 4.15 -0.27 0.26 115.11 120.91 2npu h GLN 2082Ca 0.49 -0.10 -0.07 0.00 0.77 0.00 0.00 58.65 59.74 2npu h GLN 2082Cb 0.55 -0.27 -0.02 0.00 0.21 0.00 0.00 27.48 27.95 2npu h GLN 2082CO -0.29 0.85 0.00 1.49 -1.93 0.00 0.00 178.83 178.96 2npu h GLU 2083N 1.27 0.77 0.00 1.69 4.81 0.60 -1.14 114.58 122.58 2npu h GLU 2083Ca 0.33 -0.20 -0.06 0.00 -0.13 0.00 0.00 59.36 59.30 2npu h GLU 2083Cb -0.09 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.19 2npu h GLU 2083CO -0.07 0.77 -0.31 -1.49 -0.73 0.00 0.00 179.01 177.19 2npu h TRP 2084N 0.72 0.00 0.58 0.92 4.06 -0.25 -1.48 115.95 120.50 2npu h TRP 2084Ca 0.14 0.00 -0.03 0.00 2.06 0.00 0.00 58.89 61.06 2npu h TRP 2084Cb 0.43 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 28.60 2npu h TRP 2084CO 0.02 0.31 -0.28 0.00 -3.56 0.00 0.00 178.44 174.93 2npu h ARG 2086N -1.11 0.00 0.05 0.00 0.11 -1.30 0.80 114.38 112.92 2npu h ARG 2086Ca -0.08 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 60.00 2npu h ARG 2086Cb 0.65 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.73 2npu h ARG 2086CO 0.13 0.11 -0.02 0.87 0.10 0.00 0.00 179.97 181.16 2npu h LYS 2087N 0.00 -0.06 -0.10 0.08 1.57 -1.12 0.27 116.57 117.20 2npu h LYS 2087Ca -0.00 0.00 -0.06 0.00 -1.87 0.00 0.00 60.65 58.72 2npu h LYS 2087Cb 0.21 0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.54 2npu h LYS 2087CO 0.01 -0.01 -0.16 -0.92 -0.57 0.00 0.00 179.45 177.80 2npu h TYR 2088N -0.10 0.36 -0.47 -1.35 5.03 -0.78 1.62 116.97 121.29 2npu h TYR 2088Ca -0.01 -0.12 0.09 0.00 2.58 0.00 0.00 58.73 61.27 2npu h TYR 2088Cb 0.08 -0.07 -0.03 0.00 1.55 0.00 0.00 36.73 38.27 2npu h TYR 2088CO -0.07 0.76 0.32 0.52 -1.32 0.00 0.00 178.16 178.38 2npu h MET 2089N -0.14 0.26 0.00 1.82 2.86 -0.78 1.74 114.93 120.69 2npu h MET 2089Ca 0.01 -0.02 -0.09 0.00 -2.06 0.00 0.00 59.70 57.54 2npu h MET 2089Cb 0.73 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 32.32 2npu h MET 2089CO 0.04 0.17 -0.90 1.17 1.06 0.00 0.00 176.91 178.45 2npu n LYS 2090N -4.46 0.50 0.13 1.72 3.00 0.95 -4.68 118.16 115.32 2npu n LYS 2090Ca 0.07 0.48 -0.06 0.00 -0.00 0.00 0.00 58.31 58.81 2npu n LYS 2090Cb 0.35 -1.66 -0.03 0.00 0.00 0.00 0.00 35.03 33.69 2npu n LYS 2090CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 2npu h SER 2091N -1.00 -0.32 0.00 3.14 0.87 0.25 -3.50 113.55 112.99 2npu h SER 2091Ca -0.14 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.44 2npu h SER 2091Cb 0.85 0.08 0.00 0.00 -0.44 0.00 0.00 62.40 62.89 2npu h SER 2091CO -0.08 -0.08 0.00 0.61 -0.53 0.00 0.00 176.83 176.74 2npu n GLY 2092N 0.28 0.65 3.33 5.77 0.00 0.59 -4.98 105.19 110.83 2npu n GLY 2092Ca -0.05 -0.65 -0.07 0.00 0.00 0.00 0.00 46.02 45.25 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 -0.40 0.53 1.61 3.84 -1.26 -5.01 114.94 114.26 2npu s ASN 2093Ca 0.00 1.08 0.22 0.00 0.21 0.00 0.00 52.86 54.37 2npu s ASN 2093Cb 0.00 1.48 1.36 0.00 -0.55 0.00 0.00 41.25 43.54 2npu s ASN 2093CO 0.00 -0.23 2.06 1.62 -2.79 0.00 0.00 177.10 177.76 2npu h VAL 2094N 6.12 0.82 -0.17 -5.21 3.04 -1.97 -0.05 116.25 118.83 2npu h VAL 2094Ca -0.17 0.00 0.02 0.00 -1.01 0.00 0.00 66.70 65.54 2npu h VAL 2094Cb 1.11 0.84 -0.02 0.00 -2.01 0.00 0.00 31.29 31.21 2npu h VAL 2094CO 0.12 0.00 0.05 0.50 -1.01 0.00 0.00 177.57 177.23 2npu h LYS 2095N 0.00 0.12 -0.46 4.17 3.64 -1.98 1.70 116.57 123.77 2npu h LYS 2095Ca 0.15 -0.01 -0.14 0.00 -1.27 0.00 0.00 60.65 59.38 2npu h LYS 2095Cb 0.60 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.38 2npu h LYS 2095CO -0.00 0.08 -0.26 -0.44 -2.27 0.00 0.00 179.45 176.55 2npu h ASP 2096N 0.12 1.02 -0.13 4.20 5.19 -1.43 -1.05 116.42 124.34 2npu h ASP 2096Ca 0.07 -0.41 -0.01 0.00 -0.62 0.00 0.00 57.03 56.07 2npu h ASP 2096Cb 0.05 -0.28 -0.01 0.00 0.18 0.00 0.00 39.33 39.28 2npu h ASP 2096CO -0.08 1.21 0.05 0.25 -3.12 0.00 0.00 179.24 177.54 2npu h LEU 2097N 0.83 0.18 -0.85 1.55 5.85 -0.51 -1.42 115.31 120.95 2npu h LEU 2097Ca 0.10 -0.17 0.04 0.00 0.84 0.00 0.00 57.88 58.69 2npu h LEU 2097Cb 0.85 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 41.78 2npu h LEU 2097CO 0.07 0.30 0.54 0.74 -0.34 0.00 0.00 178.44 179.75 2npu h THR 2098N 0.05 1.11 -0.01 1.05 2.02 0.26 -0.58 112.91 116.81 2npu h THR 2098Ca 0.04 -0.35 0.01 0.00 0.77 0.00 0.00 66.41 66.88 2npu h THR 2098Cb 0.17 -0.02 -0.01 0.00 -1.74 0.00 0.00 68.15 66.55 2npu h THR 2098CO -0.00 0.19 -0.05 1.56 0.37 0.00 0.00 175.52 177.58 2npu h GLN 2099N 1.03 -0.08 -0.38 6.66 1.08 -0.88 0.60 115.11 123.13 2npu h GLN 2099Ca 0.35 0.01 0.05 0.00 -1.45 0.00 0.00 58.65 57.60 2npu h GLN 2099Cb 0.05 0.02 -0.04 0.00 -0.05 0.00 0.00 27.48 27.46 2npu h GLN 2099CO -0.13 -0.05 0.12 0.00 -0.95 0.00 0.00 178.83 177.81 2npu h ALA 2100N 0.92 0.44 -0.77 3.87 0.00 -0.73 0.22 119.26 123.22 2npu h ALA 2100Ca 0.03 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 2npu h ALA 2100Cb 0.12 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 2npu h ALA 2100CO -0.06 -0.27 0.45 -1.49 0.00 0.00 0.00 179.25 177.88 2npu h TRP 2101N 0.27 1.02 0.08 0.00 -0.00 -0.65 -0.85 115.95 115.81 2npu h TRP 2101Ca 0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 58.89 59.06 2npu h TRP 2101Cb 0.17 -0.33 -0.00 0.00 -0.00 0.00 0.00 29.16 28.99 2npu h TRP 2101CO -0.16 0.69 -0.06 0.22 -0.00 0.00 0.00 178.44 179.13 2npu h ASP 2102N 1.06 -0.16 0.01 -3.49 3.58 0.22 0.33 116.42 117.97 2npu h ASP 2102Ca 0.28 0.01 0.03 0.00 0.42 0.00 0.00 57.03 57.77 2npu h ASP 2102Cb -0.03 0.05 -0.04 0.00 1.72 0.00 0.00 39.33 41.03 2npu h ASP 2102CO -0.05 -0.10 -0.26 -0.07 -2.88 0.00 0.00 179.24 175.88 2npu h LEU 2103N -0.15 -0.77 0.11 2.28 4.07 -0.01 -0.74 115.31 120.10 2npu h LEU 2103Ca -0.00 0.10 0.02 0.00 0.08 0.00 0.00 57.88 58.08 2npu h LEU 2103Cb 0.13 0.31 -0.04 0.00 1.08 0.00 0.00 40.66 42.15 2npu h LEU 2103CO -0.01 -0.33 -0.33 1.88 -1.08 0.00 0.00 178.44 178.57 2npu h TYR 2104N -0.41 -0.90 -1.07 1.13 0.05 -0.91 -0.99 116.97 113.87 2npu h TYR 2104Ca 0.06 0.02 0.29 0.00 0.05 0.00 0.00 58.73 59.15 2npu h TYR 2104Cb 0.49 0.38 -0.10 0.00 1.01 0.00 0.00 36.73 38.51 2npu h TYR 2104CO -0.29 -0.43 0.69 -0.92 -1.05 0.00 0.00 178.16 176.15 2npu h TYR 2105N -0.55 0.65 -0.35 4.88 5.03 0.00 2.27 116.97 128.91 2npu h TYR 2105Ca 0.03 0.02 -0.02 0.00 2.58 0.00 0.00 58.73 61.34 2npu h TYR 2105Cb 0.58 -0.19 -0.02 0.00 1.55 0.00 0.00 36.73 38.66 2npu h TYR 2105CO -0.30 0.02 0.13 1.25 -1.32 0.00 0.00 178.16 177.94 2npu h HIS 2106N 0.35 0.54 0.05 -3.82 2.76 0.18 1.80 115.15 117.02 2npu h HIS 2106Ca 0.63 -0.04 -0.24 0.00 -2.20 0.00 0.00 60.37 58.51 2npu h HIS 2106Cb 1.64 -0.16 0.00 0.00 1.55 0.00 0.00 27.41 30.45 2npu h HIS 2106CO -0.00 0.51 -1.05 -0.39 -1.30 0.00 0.00 177.93 175.70 2npu h VAL 2107N 0.41 1.42 -0.04 5.26 -1.51 0.51 -1.52 116.25 120.78 2npu h VAL 2107Ca 0.11 -2.63 -0.14 0.00 -1.23 0.00 0.00 66.70 62.81 2npu h VAL 2107Cb 0.21 2.59 -0.01 0.00 -2.13 0.00 0.00 31.29 31.94 2npu h VAL 2107CO -0.01 0.78 -0.61 -0.26 -1.23 0.00 0.00 177.57 176.24 2npu h PHE 2108N 0.18 0.19 0.03 5.19 -1.00 0.37 -1.67 116.94 120.23 2npu h PHE 2108Ca -0.10 -0.07 -0.22 0.00 2.81 0.00 0.00 57.97 60.39 2npu h PHE 2108Cb 1.71 -0.03 -0.02 0.00 3.61 0.00 0.00 35.95 41.22 2npu h PHE 2108CO 0.06 0.72 -1.03 0.07 -1.61 0.00 0.00 178.31 176.53 2npu h ARG 2109N 0.11 0.07 0.02 1.51 0.11 0.28 -3.32 114.38 113.15 2npu h ARG 2109Ca -0.01 -0.11 -0.00 0.00 0.10 0.00 0.00 59.98 59.96 2npu h ARG 2109Cb 1.10 0.04 0.00 0.00 1.11 0.00 0.00 29.97 32.22 2npu h ARG 2109CO 0.09 1.03 -0.01 -0.09 0.10 0.00 0.00 179.97 181.08 2npu h ARG 2110N 0.02 -0.03 -1.64 0.08 9.65 -1.15 0.29 114.38 121.60 2npu h ARG 2110Ca -0.04 0.00 0.48 0.00 -1.10 0.00 0.00 59.98 59.32 2npu h ARG 2110Cb 1.77 0.01 -0.07 0.00 -1.39 0.00 0.00 29.97 30.28 2npu h ARG 2110CO 0.14 0.48 1.17 -0.84 2.80 0.00 0.00 179.97 183.72 2npu h ILE 2111N -0.54 0.16 0.00 1.20 3.07 -1.40 -0.34 117.51 119.66 2npu h ILE 2111Ca -0.00 -0.00 -0.09 0.00 1.55 0.00 0.00 64.86 66.31 2npu h ILE 2111Cb 0.51 0.15 -0.01 0.00 -0.27 0.00 0.00 36.82 37.20 2npu h ILE 2111CO 0.00 0.00 -0.90 -0.24 -1.05 0.00 0.00 178.15 175.97 2npu n SER 2112N -4.09 1.85 -4.45 2.16 2.88 -1.11 -4.94 113.62 105.92 2npu n SER 2112Ca 0.37 0.53 -0.48 0.00 -1.33 0.00 0.00 58.87 57.95 2npu n SER 2112Cb 1.69 -0.88 -0.03 0.00 -0.75 0.00 0.00 64.21 64.24 2npu n SER 2112CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 2npu n LYS 2113N -4.53 0.27 0.00 -1.46 3.00 0.99 -5.13 118.16 111.31 2npu n LYS 2113Ca -0.18 0.10 0.09 0.00 -0.00 0.00 0.00 58.31 58.32 2npu n LYS 2113Cb 0.44 -1.22 0.07 0.00 0.00 0.00 0.00 35.03 34.33 2npu n LYS 2113CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.40 178.34