USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 350 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.129 X(o=-0.13,f=-0.2) USER MOD Single : A 13 HIS : no HD1:sc= -0.0746 X(o=-0.075,f=0.0035) USER MOD Single : A 17 SER OG : rot -41:sc= 0.798 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 35 HIS : no HD1:sc= -0.737 K(o=-0.74,f=-1.8) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.388 X(o=-0.39,f=-0.39) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 6.866 8.919 -4.041 1.00 32.34 C HETATM 2 O ACE A 1 5.805 8.312 -4.187 1.00 14.32 O HETATM 3 CH3 ACE A 1 7.257 10.051 -4.926 1.00 52.51 C HETATM 0 H1 ACE A 1 7.388 10.952 -4.327 1.00 52.51 H new HETATM 0 H2 ACE A 1 8.193 9.812 -5.431 1.00 52.51 H new HETATM 0 H3 ACE A 1 6.477 10.219 -5.668 1.00 52.51 H new ATOM 7 N SER A 2 7.746 8.619 -3.090 1.00 74.24 N ATOM 8 CA SER A 2 7.510 7.533 -2.146 1.00 65.10 C ATOM 9 C SER A 2 7.117 8.079 -0.777 1.00 54.21 C ATOM 10 O SER A 2 6.967 9.288 -0.597 1.00 63.00 O ATOM 11 CB SER A 2 8.760 6.660 -2.019 1.00 22.41 C ATOM 12 OG SER A 2 9.641 6.868 -3.110 1.00 32.35 O ATOM 0 H SER A 2 8.628 9.113 -2.953 1.00 74.24 H new ATOM 0 HA SER A 2 6.688 6.926 -2.526 1.00 65.10 H new ATOM 0 HB2 SER A 2 9.273 6.888 -1.085 1.00 22.41 H new ATOM 0 HB3 SER A 2 8.471 5.610 -1.976 1.00 22.41 H new ATOM 0 HG SER A 2 10.433 6.300 -3.004 1.00 32.35 H new ATOM 18 N LYS A 3 6.949 7.179 0.186 1.00 4.32 N ATOM 19 CA LYS A 3 6.574 7.568 1.540 1.00 10.24 C ATOM 20 C LYS A 3 7.794 8.027 2.333 1.00 50.24 C ATOM 21 O LYS A 3 7.705 8.938 3.157 1.00 51.10 O ATOM 22 CB LYS A 3 5.896 6.400 2.259 1.00 20.42 C ATOM 23 CG LYS A 3 4.488 6.713 2.735 1.00 20.32 C ATOM 24 CD LYS A 3 4.138 5.933 3.991 1.00 34.42 C ATOM 25 CE LYS A 3 2.706 5.419 3.947 1.00 5.44 C ATOM 26 NZ LYS A 3 1.717 6.525 4.069 1.00 53.32 N ATOM 0 H LYS A 3 7.067 6.175 0.054 1.00 4.32 H new ATOM 0 HA LYS A 3 5.874 8.400 1.471 1.00 10.24 H new ATOM 0 HB2 LYS A 3 5.861 5.542 1.588 1.00 20.42 H new ATOM 0 HB3 LYS A 3 6.504 6.110 3.116 1.00 20.42 H new ATOM 0 HG2 LYS A 3 4.399 7.781 2.932 1.00 20.32 H new ATOM 0 HG3 LYS A 3 3.775 6.474 1.946 1.00 20.32 H new ATOM 0 HD2 LYS A 3 4.824 5.093 4.102 1.00 34.42 H new ATOM 0 HD3 LYS A 3 4.270 6.570 4.865 1.00 34.42 H new ATOM 0 HE2 LYS A 3 2.540 4.885 3.011 1.00 5.44 H new ATOM 0 HE3 LYS A 3 2.552 4.703 4.754 1.00 5.44 H new ATOM 0 HZ1 LYS A 3 0.754 6.135 4.035 1.00 53.32 H new ATOM 0 HZ2 LYS A 3 1.858 7.019 4.973 1.00 53.32 H new ATOM 0 HZ3 LYS A 3 1.847 7.195 3.284 1.00 53.32 H new ATOM 40 N LEU A 4 8.933 7.393 2.077 1.00 74.41 N ATOM 41 CA LEU A 4 10.172 7.737 2.765 1.00 12.13 C ATOM 42 C LEU A 4 10.664 9.118 2.343 1.00 34.20 C ATOM 43 O LEU A 4 11.343 9.807 3.105 1.00 30.34 O ATOM 44 CB LEU A 4 11.248 6.689 2.475 1.00 12.21 C ATOM 45 CG LEU A 4 11.700 6.577 1.019 1.00 73.33 C ATOM 46 CD1 LEU A 4 13.186 6.875 0.896 1.00 12.53 C ATOM 47 CD2 LEU A 4 11.385 5.193 0.468 1.00 51.51 C ATOM 0 H LEU A 4 9.024 6.638 1.398 1.00 74.41 H new ATOM 0 HA LEU A 4 9.971 7.755 3.836 1.00 12.13 H new ATOM 0 HB2 LEU A 4 12.120 6.913 3.089 1.00 12.21 H new ATOM 0 HB3 LEU A 4 10.875 5.716 2.795 1.00 12.21 H new ATOM 0 HG LEU A 4 11.153 7.314 0.432 1.00 73.33 H new ATOM 0 HD11 LEU A 4 13.489 6.790 -0.148 1.00 12.53 H new ATOM 0 HD12 LEU A 4 13.385 7.886 1.251 1.00 12.53 H new ATOM 0 HD13 LEU A 4 13.751 6.162 1.497 1.00 12.53 H new ATOM 0 HD21 LEU A 4 11.713 5.131 -0.569 1.00 51.51 H new ATOM 0 HD22 LEU A 4 11.905 4.439 1.059 1.00 51.51 H new ATOM 0 HD23 LEU A 4 10.311 5.017 0.520 1.00 51.51 H new ATOM 59 N LEU A 5 10.315 9.517 1.125 1.00 14.41 N ATOM 60 CA LEU A 5 10.718 10.818 0.602 1.00 64.25 C ATOM 61 C LEU A 5 10.225 11.945 1.503 1.00 21.11 C ATOM 62 O LEU A 5 10.815 13.025 1.544 1.00 42.32 O ATOM 63 CB LEU A 5 10.177 11.009 -0.816 1.00 52.22 C ATOM 64 CG LEU A 5 11.086 11.766 -1.785 1.00 55.23 C ATOM 65 CD1 LEU A 5 10.926 11.227 -3.198 1.00 62.13 C ATOM 66 CD2 LEU A 5 10.784 13.257 -1.744 1.00 43.35 C ATOM 0 H LEU A 5 9.754 8.959 0.481 1.00 14.41 H new ATOM 0 HA LEU A 5 11.807 10.850 0.576 1.00 64.25 H new ATOM 0 HB2 LEU A 5 9.967 10.026 -1.239 1.00 52.22 H new ATOM 0 HB3 LEU A 5 9.226 11.538 -0.752 1.00 52.22 H new ATOM 0 HG LEU A 5 12.120 11.616 -1.476 1.00 55.23 H new ATOM 0 HD11 LEU A 5 11.580 11.778 -3.874 1.00 62.13 H new ATOM 0 HD12 LEU A 5 11.192 10.170 -3.217 1.00 62.13 H new ATOM 0 HD13 LEU A 5 9.891 11.346 -3.518 1.00 62.13 H new ATOM 0 HD21 LEU A 5 11.440 13.780 -2.440 1.00 43.35 H new ATOM 0 HD22 LEU A 5 9.745 13.426 -2.028 1.00 43.35 H new ATOM 0 HD23 LEU A 5 10.950 13.634 -0.735 1.00 43.35 H new ATOM 78 N LEU A 6 9.141 11.686 2.226 1.00 22.41 N ATOM 79 CA LEU A 6 8.569 12.678 3.130 1.00 22.50 C ATOM 80 C LEU A 6 8.601 12.183 4.572 1.00 24.44 C ATOM 81 O LEU A 6 9.291 12.750 5.418 1.00 23.03 O ATOM 82 CB LEU A 6 7.131 12.999 2.721 1.00 13.32 C ATOM 83 CG LEU A 6 6.944 14.235 1.840 1.00 33.11 C ATOM 84 CD1 LEU A 6 7.340 15.494 2.595 1.00 15.15 C ATOM 85 CD2 LEU A 6 7.753 14.103 0.558 1.00 11.21 C ATOM 0 H LEU A 6 8.640 10.798 2.204 1.00 22.41 H new ATOM 0 HA LEU A 6 9.171 13.584 3.063 1.00 22.50 H new ATOM 0 HB2 LEU A 6 6.723 12.137 2.194 1.00 13.32 H new ATOM 0 HB3 LEU A 6 6.537 13.129 3.626 1.00 13.32 H new ATOM 0 HG LEU A 6 5.890 14.312 1.575 1.00 33.11 H new ATOM 0 HD11 LEU A 6 7.200 16.363 1.952 1.00 15.15 H new ATOM 0 HD12 LEU A 6 6.717 15.596 3.484 1.00 15.15 H new ATOM 0 HD13 LEU A 6 8.387 15.427 2.891 1.00 15.15 H new ATOM 0 HD21 LEU A 6 7.608 14.991 -0.057 1.00 11.21 H new ATOM 0 HD22 LEU A 6 8.810 14.000 0.804 1.00 11.21 H new ATOM 0 HD23 LEU A 6 7.421 13.223 0.007 1.00 11.21 H new ATOM 97 N ASN A 7 7.852 11.120 4.845 1.00 74.52 N ATOM 98 CA ASN A 7 7.796 10.547 6.185 1.00 73.32 C ATOM 99 C ASN A 7 9.187 10.141 6.662 1.00 41.53 C ATOM 100 O ASN A 7 9.465 10.131 7.860 1.00 64.10 O ATOM 101 CB ASN A 7 6.864 9.333 6.205 1.00 51.32 C ATOM 102 CG ASN A 7 5.470 9.666 5.709 1.00 41.34 C ATOM 103 OD1 ASN A 7 5.162 9.496 4.529 1.00 60.01 O ATOM 104 ND2 ASN A 7 4.620 10.144 6.610 1.00 51.32 N ATOM 0 H ASN A 7 7.275 10.638 4.156 1.00 74.52 H new ATOM 0 HA ASN A 7 7.406 11.307 6.862 1.00 73.32 H new ATOM 0 HB2 ASN A 7 7.288 8.543 5.586 1.00 51.32 H new ATOM 0 HB3 ASN A 7 6.802 8.943 7.221 1.00 51.32 H new ATOM 0 HD21 ASN A 7 3.668 10.387 6.335 1.00 51.32 H new ATOM 0 HD22 ASN A 7 4.919 10.268 7.577 1.00 51.32 H new ATOM 111 N GLY A 8 10.058 9.809 5.714 1.00 62.32 N ATOM 112 CA GLY A 8 11.410 9.408 6.056 1.00 22.24 C ATOM 113 C GLY A 8 12.353 10.589 6.172 1.00 23.23 C ATOM 114 O GLY A 8 13.302 10.560 6.956 1.00 3.22 O ATOM 0 H GLY A 8 9.851 9.811 4.715 1.00 62.32 H new ATOM 0 HA2 GLY A 8 11.396 8.864 7.000 1.00 22.24 H new ATOM 0 HA3 GLY A 8 11.785 8.721 5.297 1.00 22.24 H new ATOM 118 N PHE A 9 12.094 11.630 5.389 1.00 51.32 N ATOM 119 CA PHE A 9 12.929 12.826 5.405 1.00 73.11 C ATOM 120 C PHE A 9 12.773 13.580 6.722 1.00 3.03 C ATOM 121 O PHE A 9 13.679 14.294 7.152 1.00 44.44 O ATOM 122 CB PHE A 9 12.567 13.742 4.234 1.00 0.00 C ATOM 123 CG PHE A 9 13.761 14.369 3.572 1.00 31.05 C ATOM 124 CD1 PHE A 9 14.568 15.255 4.267 1.00 4.20 C ATOM 125 CD2 PHE A 9 14.076 14.072 2.256 1.00 30.24 C ATOM 126 CE1 PHE A 9 15.667 15.834 3.660 1.00 0.13 C ATOM 127 CE2 PHE A 9 15.174 14.647 1.645 1.00 53.25 C ATOM 128 CZ PHE A 9 15.971 15.529 2.348 1.00 72.21 C ATOM 0 H PHE A 9 11.312 11.670 4.735 1.00 51.32 H new ATOM 0 HA PHE A 9 13.969 12.514 5.306 1.00 73.11 H new ATOM 0 HB2 PHE A 9 12.010 13.168 3.493 1.00 0.00 H new ATOM 0 HB3 PHE A 9 11.904 14.530 4.591 1.00 0.00 H new ATOM 0 HD1 PHE A 9 14.336 15.496 5.294 1.00 4.20 H new ATOM 0 HD2 PHE A 9 13.456 13.383 1.701 1.00 30.24 H new ATOM 0 HE1 PHE A 9 16.288 16.525 4.212 1.00 0.13 H new ATOM 0 HE2 PHE A 9 15.409 14.407 0.619 1.00 53.25 H new ATOM 0 HZ PHE A 9 16.830 15.979 1.873 1.00 72.21 H new ATOM 138 N ASP A 10 11.619 13.416 7.358 1.00 35.01 N ATOM 139 CA ASP A 10 11.343 14.080 8.627 1.00 41.22 C ATOM 140 C ASP A 10 12.460 13.816 9.632 1.00 51.31 C ATOM 141 O ASP A 10 13.026 14.748 10.204 1.00 23.32 O ATOM 142 CB ASP A 10 10.005 13.605 9.196 1.00 43.23 C ATOM 143 CG ASP A 10 9.465 14.539 10.261 1.00 20.31 C ATOM 144 OD1 ASP A 10 10.273 15.262 10.880 1.00 14.23 O ATOM 145 OD2 ASP A 10 8.235 14.545 10.476 1.00 13.24 O ATOM 0 H ASP A 10 10.859 12.829 7.016 1.00 35.01 H new ATOM 0 HA ASP A 10 11.290 15.153 8.443 1.00 41.22 H new ATOM 0 HB2 ASP A 10 9.279 13.522 8.388 1.00 43.23 H new ATOM 0 HB3 ASP A 10 10.127 12.608 9.619 1.00 43.23 H new ATOM 150 N ASP A 11 12.770 12.542 9.842 1.00 24.04 N ATOM 151 CA ASP A 11 13.819 12.155 10.779 1.00 44.23 C ATOM 152 C ASP A 11 15.146 12.811 10.410 1.00 42.54 C ATOM 153 O ASP A 11 16.005 13.023 11.266 1.00 64.05 O ATOM 154 CB ASP A 11 13.977 10.634 10.801 1.00 44.03 C ATOM 155 CG ASP A 11 13.411 10.011 12.062 1.00 45.42 C ATOM 156 OD1 ASP A 11 12.188 9.763 12.104 1.00 0.41 O ATOM 157 OD2 ASP A 11 14.192 9.771 13.006 1.00 1.32 O ATOM 0 H ASP A 11 12.310 11.759 9.377 1.00 24.04 H new ATOM 0 HA ASP A 11 13.529 12.497 11.772 1.00 44.23 H new ATOM 0 HB2 ASP A 11 13.476 10.207 9.932 1.00 44.03 H new ATOM 0 HB3 ASP A 11 15.034 10.380 10.717 1.00 44.03 H new ATOM 162 N VAL A 12 15.307 13.131 9.129 1.00 32.33 N ATOM 163 CA VAL A 12 16.529 13.763 8.647 1.00 72.25 C ATOM 164 C VAL A 12 16.502 15.268 8.889 1.00 73.32 C ATOM 165 O VAL A 12 17.510 15.865 9.268 1.00 33.33 O ATOM 166 CB VAL A 12 16.741 13.500 7.144 1.00 71.32 C ATOM 167 CG1 VAL A 12 18.085 14.048 6.690 1.00 1.20 C ATOM 168 CG2 VAL A 12 16.634 12.012 6.844 1.00 50.24 C ATOM 0 H VAL A 12 14.606 12.963 8.407 1.00 32.33 H new ATOM 0 HA VAL A 12 17.355 13.323 9.206 1.00 72.25 H new ATOM 0 HB VAL A 12 15.959 14.017 6.588 1.00 71.32 H new ATOM 0 HG11 VAL A 12 18.217 13.853 5.626 1.00 1.20 H new ATOM 0 HG12 VAL A 12 18.119 15.123 6.869 1.00 1.20 H new ATOM 0 HG13 VAL A 12 18.884 13.562 7.250 1.00 1.20 H new ATOM 0 HG21 VAL A 12 16.786 11.844 5.778 1.00 50.24 H new ATOM 0 HG22 VAL A 12 17.394 11.471 7.409 1.00 50.24 H new ATOM 0 HG23 VAL A 12 15.645 11.653 7.130 1.00 50.24 H new ATOM 178 N HIS A 13 15.341 15.876 8.668 1.00 52.53 N ATOM 179 CA HIS A 13 15.181 17.313 8.863 1.00 4.12 C ATOM 180 C HIS A 13 15.575 17.715 10.281 1.00 10.33 C ATOM 181 O HIS A 13 15.961 18.858 10.529 1.00 62.21 O ATOM 182 CB HIS A 13 13.737 17.730 8.585 1.00 60.14 C ATOM 183 CG HIS A 13 13.593 18.638 7.402 1.00 20.40 C ATOM 184 ND1 HIS A 13 13.384 19.996 7.517 1.00 61.22 N ATOM 185 CD2 HIS A 13 13.631 18.375 6.075 1.00 53.13 C ATOM 186 CE1 HIS A 13 13.298 20.529 6.311 1.00 13.13 C ATOM 187 NE2 HIS A 13 13.445 19.567 5.418 1.00 35.14 N ATOM 0 H HIS A 13 14.497 15.396 8.354 1.00 52.53 H new ATOM 0 HA HIS A 13 15.840 17.825 8.162 1.00 4.12 H new ATOM 0 HB2 HIS A 13 13.134 16.836 8.422 1.00 60.14 H new ATOM 0 HB3 HIS A 13 13.335 18.229 9.467 1.00 60.14 H new ATOM 0 HD2 HIS A 13 13.780 17.408 5.618 1.00 53.13 H new ATOM 0 HE1 HIS A 13 13.135 21.574 6.093 1.00 13.13 H new ATOM 0 HE2 HIS A 13 13.424 19.689 4.406 1.00 35.14 H new ATOM 195 N PHE A 14 15.474 16.769 11.209 1.00 15.42 N ATOM 196 CA PHE A 14 15.817 17.026 12.603 1.00 21.30 C ATOM 197 C PHE A 14 17.326 16.944 12.815 1.00 10.11 C ATOM 198 O PHE A 14 17.917 17.793 13.484 1.00 63.30 O ATOM 199 CB PHE A 14 15.107 16.025 13.518 1.00 43.34 C ATOM 200 CG PHE A 14 15.167 16.396 14.972 1.00 23.40 C ATOM 201 CD1 PHE A 14 14.297 17.337 15.497 1.00 33.34 C ATOM 202 CD2 PHE A 14 16.095 15.803 15.814 1.00 73.23 C ATOM 203 CE1 PHE A 14 14.349 17.679 16.835 1.00 11.54 C ATOM 204 CE2 PHE A 14 16.151 16.141 17.152 1.00 3.25 C ATOM 205 CZ PHE A 14 15.278 17.082 17.664 1.00 63.43 C ATOM 0 H PHE A 14 15.158 15.818 11.021 1.00 15.42 H new ATOM 0 HA PHE A 14 15.486 18.034 12.853 1.00 21.30 H new ATOM 0 HB2 PHE A 14 14.063 15.944 13.214 1.00 43.34 H new ATOM 0 HB3 PHE A 14 15.555 15.041 13.384 1.00 43.34 H new ATOM 0 HD1 PHE A 14 13.569 17.809 14.853 1.00 33.34 H new ATOM 0 HD2 PHE A 14 16.782 15.069 15.419 1.00 73.23 H new ATOM 0 HE1 PHE A 14 13.663 18.413 17.232 1.00 11.54 H new ATOM 0 HE2 PHE A 14 16.877 15.670 17.798 1.00 3.25 H new ATOM 0 HZ PHE A 14 15.322 17.350 18.709 1.00 63.43 H new ATOM 215 N LEU A 15 17.943 15.917 12.242 1.00 61.04 N ATOM 216 CA LEU A 15 19.383 15.723 12.367 1.00 24.43 C ATOM 217 C LEU A 15 20.145 16.935 11.840 1.00 35.22 C ATOM 218 O LEU A 15 21.200 17.292 12.361 1.00 42.41 O ATOM 219 CB LEU A 15 19.816 14.466 11.610 1.00 23.34 C ATOM 220 CG LEU A 15 20.413 13.343 12.460 1.00 61.02 C ATOM 221 CD1 LEU A 15 21.678 13.817 13.159 1.00 54.20 C ATOM 222 CD2 LEU A 15 19.395 12.844 13.475 1.00 64.41 C ATOM 0 H LEU A 15 17.469 15.206 11.686 1.00 61.04 H new ATOM 0 HA LEU A 15 19.617 15.602 13.425 1.00 24.43 H new ATOM 0 HB2 LEU A 15 18.951 14.071 11.077 1.00 23.34 H new ATOM 0 HB3 LEU A 15 20.550 14.754 10.857 1.00 23.34 H new ATOM 0 HG LEU A 15 20.676 12.515 11.801 1.00 61.02 H new ATOM 0 HD11 LEU A 15 22.088 13.005 13.759 1.00 54.20 H new ATOM 0 HD12 LEU A 15 22.412 14.125 12.414 1.00 54.20 H new ATOM 0 HD13 LEU A 15 21.442 14.662 13.806 1.00 54.20 H new ATOM 0 HD21 LEU A 15 19.837 12.045 14.071 1.00 64.41 H new ATOM 0 HD22 LEU A 15 19.101 13.665 14.129 1.00 64.41 H new ATOM 0 HD23 LEU A 15 18.517 12.464 12.953 1.00 64.41 H new ATOM 234 N GLY A 16 19.599 17.565 10.804 1.00 43.10 N ATOM 235 CA GLY A 16 20.239 18.732 10.225 1.00 22.20 C ATOM 236 C GLY A 16 20.532 19.804 11.256 1.00 63.21 C ATOM 237 O GLY A 16 21.680 20.216 11.424 1.00 21.51 O ATOM 0 H GLY A 16 18.726 17.288 10.356 1.00 43.10 H new ATOM 0 HA2 GLY A 16 21.170 18.431 9.744 1.00 22.20 H new ATOM 0 HA3 GLY A 16 19.597 19.146 9.447 1.00 22.20 H new ATOM 241 N SER A 17 19.492 20.258 11.947 1.00 52.31 N ATOM 242 CA SER A 17 19.642 21.293 12.963 1.00 4.40 C ATOM 243 C SER A 17 20.642 20.864 14.032 1.00 24.32 C ATOM 244 O SER A 17 21.341 21.693 14.613 1.00 12.03 O ATOM 245 CB SER A 17 18.291 21.604 13.608 1.00 14.55 C ATOM 246 OG SER A 17 17.791 20.481 14.312 1.00 31.25 O ATOM 0 H SER A 17 18.536 19.925 11.822 1.00 52.31 H new ATOM 0 HA SER A 17 20.020 22.192 12.477 1.00 4.40 H new ATOM 0 HB2 SER A 17 18.396 22.448 14.290 1.00 14.55 H new ATOM 0 HB3 SER A 17 17.578 21.902 12.840 1.00 14.55 H new ATOM 0 HG SER A 17 17.953 19.668 13.789 1.00 31.25 H new ATOM 252 N ASN A 18 20.704 19.560 14.286 1.00 44.52 N ATOM 253 CA ASN A 18 21.618 19.019 15.285 1.00 0.03 C ATOM 254 C ASN A 18 23.063 19.100 14.802 1.00 11.02 C ATOM 255 O ASN A 18 23.937 19.603 15.507 1.00 5.45 O ATOM 256 CB ASN A 18 21.256 17.567 15.604 1.00 12.13 C ATOM 257 CG ASN A 18 21.323 17.267 17.089 1.00 14.44 C ATOM 258 OD1 ASN A 18 22.388 17.341 17.701 1.00 23.53 O ATOM 259 ND2 ASN A 18 20.181 16.928 17.676 1.00 32.51 N ATOM 0 H ASN A 18 20.132 18.860 13.814 1.00 44.52 H new ATOM 0 HA ASN A 18 21.523 19.618 16.191 1.00 0.03 H new ATOM 0 HB2 ASN A 18 20.251 17.358 15.239 1.00 12.13 H new ATOM 0 HB3 ASN A 18 21.934 16.901 15.071 1.00 12.13 H new ATOM 0 HD21 ASN A 18 20.164 16.716 18.674 1.00 32.51 H new ATOM 0 HD22 ASN A 18 19.321 16.879 17.129 1.00 32.51 H new ATOM 266 N VAL A 19 23.306 18.601 13.594 1.00 2.33 N ATOM 267 CA VAL A 19 24.644 18.619 13.015 1.00 22.53 C ATOM 268 C VAL A 19 25.175 20.043 12.901 1.00 62.02 C ATOM 269 O VAL A 19 26.385 20.264 12.862 1.00 22.23 O ATOM 270 CB VAL A 19 24.661 17.962 11.622 1.00 43.41 C ATOM 271 CG1 VAL A 19 26.089 17.820 11.116 1.00 53.41 C ATOM 272 CG2 VAL A 19 23.964 16.611 11.661 1.00 31.03 C ATOM 0 H VAL A 19 22.594 18.179 12.998 1.00 2.33 H new ATOM 0 HA VAL A 19 25.287 18.048 13.685 1.00 22.53 H new ATOM 0 HB VAL A 19 24.118 18.605 10.930 1.00 43.41 H new ATOM 0 HG11 VAL A 19 26.081 17.354 10.131 1.00 53.41 H new ATOM 0 HG12 VAL A 19 26.550 18.805 11.048 1.00 53.41 H new ATOM 0 HG13 VAL A 19 26.660 17.199 11.807 1.00 53.41 H new ATOM 0 HG21 VAL A 19 23.986 16.162 10.668 1.00 31.03 H new ATOM 0 HG22 VAL A 19 24.477 15.957 12.367 1.00 31.03 H new ATOM 0 HG23 VAL A 19 22.929 16.744 11.976 1.00 31.03 H new ATOM 282 N MET A 20 24.262 21.007 12.847 1.00 35.42 N ATOM 283 CA MET A 20 24.638 22.411 12.739 1.00 43.32 C ATOM 284 C MET A 20 24.867 23.021 14.118 1.00 31.23 C ATOM 285 O MET A 20 25.753 23.855 14.298 1.00 2.14 O ATOM 286 CB MET A 20 23.556 23.196 11.995 1.00 60.23 C ATOM 287 CG MET A 20 23.848 24.684 11.890 1.00 34.02 C ATOM 288 SD MET A 20 22.430 25.630 11.301 1.00 62.33 S ATOM 289 CE MET A 20 22.906 25.928 9.600 1.00 72.23 C ATOM 0 H MET A 20 23.256 20.841 12.876 1.00 35.42 H new ATOM 0 HA MET A 20 25.570 22.468 12.177 1.00 43.32 H new ATOM 0 HB2 MET A 20 23.445 22.784 10.992 1.00 60.23 H new ATOM 0 HB3 MET A 20 22.602 23.056 12.504 1.00 60.23 H new ATOM 0 HG2 MET A 20 24.151 25.061 12.867 1.00 34.02 H new ATOM 0 HG3 MET A 20 24.689 24.839 11.214 1.00 34.02 H new ATOM 0 HE1 MET A 20 22.128 26.505 9.100 1.00 72.23 H new ATOM 0 HE2 MET A 20 23.842 26.486 9.577 1.00 72.23 H new ATOM 0 HE3 MET A 20 23.038 24.975 9.087 1.00 72.23 H new ATOM 299 N GLU A 21 24.061 22.598 15.088 1.00 5.50 N ATOM 300 CA GLU A 21 24.177 23.105 16.451 1.00 73.14 C ATOM 301 C GLU A 21 25.425 22.553 17.132 1.00 23.34 C ATOM 302 O GLU A 21 25.983 23.182 18.031 1.00 31.52 O ATOM 303 CB GLU A 21 22.933 22.736 17.262 1.00 24.44 C ATOM 304 CG GLU A 21 23.067 23.028 18.747 1.00 1.05 C ATOM 305 CD GLU A 21 21.833 23.694 19.324 1.00 31.34 C ATOM 306 OE1 GLU A 21 21.560 24.856 18.957 1.00 74.44 O ATOM 307 OE2 GLU A 21 21.141 23.054 20.143 1.00 31.33 O ATOM 0 H GLU A 21 23.322 21.907 14.956 1.00 5.50 H new ATOM 0 HA GLU A 21 24.262 24.191 16.403 1.00 73.14 H new ATOM 0 HB2 GLU A 21 22.077 23.284 16.868 1.00 24.44 H new ATOM 0 HB3 GLU A 21 22.722 21.675 17.126 1.00 24.44 H new ATOM 0 HG2 GLU A 21 23.256 22.097 19.281 1.00 1.05 H new ATOM 0 HG3 GLU A 21 23.932 23.670 18.911 1.00 1.05 H new ATOM 314 N GLU A 22 25.857 21.373 16.698 1.00 61.12 N ATOM 315 CA GLU A 22 27.039 20.736 17.267 1.00 35.43 C ATOM 316 C GLU A 22 28.313 21.301 16.648 1.00 65.54 C ATOM 317 O GLU A 22 29.345 21.404 17.311 1.00 34.23 O ATOM 318 CB GLU A 22 26.982 19.222 17.053 1.00 32.42 C ATOM 319 CG GLU A 22 26.954 18.814 15.590 1.00 51.54 C ATOM 320 CD GLU A 22 28.339 18.743 14.977 1.00 3.24 C ATOM 321 OE1 GLU A 22 29.326 18.727 15.742 1.00 44.11 O ATOM 322 OE2 GLU A 22 28.436 18.703 13.733 1.00 51.32 O ATOM 0 H GLU A 22 25.406 20.839 15.955 1.00 61.12 H new ATOM 0 HA GLU A 22 27.053 20.944 18.337 1.00 35.43 H new ATOM 0 HB2 GLU A 22 27.846 18.763 17.533 1.00 32.42 H new ATOM 0 HB3 GLU A 22 26.095 18.827 17.549 1.00 32.42 H new ATOM 0 HG2 GLU A 22 26.470 17.842 15.497 1.00 51.54 H new ATOM 0 HG3 GLU A 22 26.349 19.527 15.030 1.00 51.54 H new ATOM 329 N GLN A 23 28.234 21.664 15.372 1.00 74.44 N ATOM 330 CA GLN A 23 29.381 22.217 14.662 1.00 61.51 C ATOM 331 C GLN A 23 29.482 23.723 14.881 1.00 62.55 C ATOM 332 O GLN A 23 30.553 24.311 14.729 1.00 51.10 O ATOM 333 CB GLN A 23 29.278 21.912 13.166 1.00 13.14 C ATOM 334 CG GLN A 23 30.530 21.274 12.587 1.00 21.15 C ATOM 335 CD GLN A 23 30.573 21.342 11.074 1.00 45.33 C ATOM 336 OE1 GLN A 23 31.421 22.023 10.496 1.00 51.45 O ATOM 337 NE2 GLN A 23 29.658 20.635 10.422 1.00 32.23 N ATOM 0 H GLN A 23 27.387 21.585 14.809 1.00 74.44 H new ATOM 0 HA GLN A 23 30.282 21.749 15.059 1.00 61.51 H new ATOM 0 HB2 GLN A 23 28.430 21.248 12.997 1.00 13.14 H new ATOM 0 HB3 GLN A 23 29.070 22.837 12.629 1.00 13.14 H new ATOM 0 HG2 GLN A 23 31.409 21.773 12.994 1.00 21.15 H new ATOM 0 HG3 GLN A 23 30.581 20.232 12.902 1.00 21.15 H new ATOM 0 HE21 GLN A 23 28.974 20.084 10.941 1.00 32.23 H new ATOM 0 HE22 GLN A 23 29.639 20.642 9.402 1.00 32.23 H new ATOM 346 N ASP A 24 28.361 24.340 15.237 1.00 44.12 N ATOM 347 CA ASP A 24 28.324 25.778 15.477 1.00 32.00 C ATOM 348 C ASP A 24 28.898 26.115 16.849 1.00 24.25 C ATOM 349 O ASP A 24 29.432 27.205 17.060 1.00 20.25 O ATOM 350 CB ASP A 24 26.889 26.297 15.370 1.00 42.35 C ATOM 351 CG ASP A 24 26.805 27.803 15.525 1.00 23.01 C ATOM 352 OD1 ASP A 24 27.854 28.471 15.406 1.00 32.42 O ATOM 353 OD2 ASP A 24 25.691 28.314 15.767 1.00 64.33 O ATOM 0 H ASP A 24 27.466 23.867 15.366 1.00 44.12 H new ATOM 0 HA ASP A 24 28.936 26.264 14.718 1.00 32.00 H new ATOM 0 HB2 ASP A 24 26.473 26.010 14.404 1.00 42.35 H new ATOM 0 HB3 ASP A 24 26.276 25.821 16.135 1.00 42.35 H new ATOM 358 N LEU A 25 28.785 25.173 17.780 1.00 50.42 N ATOM 359 CA LEU A 25 29.292 25.370 19.133 1.00 3.33 C ATOM 360 C LEU A 25 30.789 25.086 19.200 1.00 5.43 C ATOM 361 O LEU A 25 31.491 25.603 20.070 1.00 50.51 O ATOM 362 CB LEU A 25 28.546 24.466 20.116 1.00 73.05 C ATOM 363 CG LEU A 25 27.742 25.177 21.205 1.00 51.13 C ATOM 364 CD1 LEU A 25 26.807 26.208 20.591 1.00 5.22 C ATOM 365 CD2 LEU A 25 26.958 24.170 22.033 1.00 73.44 C ATOM 0 H LEU A 25 28.347 24.266 17.622 1.00 50.42 H new ATOM 0 HA LEU A 25 29.125 26.411 19.408 1.00 3.33 H new ATOM 0 HB2 LEU A 25 27.867 23.829 19.549 1.00 73.05 H new ATOM 0 HB3 LEU A 25 29.271 23.810 20.598 1.00 73.05 H new ATOM 0 HG LEU A 25 28.439 25.695 21.864 1.00 51.13 H new ATOM 0 HD11 LEU A 25 26.243 26.704 21.381 1.00 5.22 H new ATOM 0 HD12 LEU A 25 27.391 26.948 20.043 1.00 5.22 H new ATOM 0 HD13 LEU A 25 26.117 25.712 19.909 1.00 5.22 H new ATOM 0 HD21 LEU A 25 26.392 24.694 22.803 1.00 73.44 H new ATOM 0 HD22 LEU A 25 26.271 23.623 21.387 1.00 73.44 H new ATOM 0 HD23 LEU A 25 27.648 23.470 22.504 1.00 73.44 H new ATOM 377 N ARG A 26 31.272 24.263 18.275 1.00 4.43 N ATOM 378 CA ARG A 26 32.687 23.912 18.229 1.00 75.21 C ATOM 379 C ARG A 26 33.441 24.821 17.263 1.00 23.23 C ATOM 380 O ARG A 26 34.647 25.029 17.404 1.00 34.53 O ATOM 381 CB ARG A 26 32.857 22.451 17.809 1.00 21.43 C ATOM 382 CG ARG A 26 32.606 22.208 16.330 1.00 40.41 C ATOM 383 CD ARG A 26 33.910 22.085 15.557 1.00 55.45 C ATOM 384 NE ARG A 26 34.535 20.779 15.743 1.00 5.20 N ATOM 385 CZ ARG A 26 35.434 20.269 14.908 1.00 2.04 C ATOM 386 NH1 ARG A 26 35.811 20.952 13.836 1.00 75.20 N ATOM 387 NH2 ARG A 26 35.959 19.074 15.146 1.00 32.41 N ATOM 0 H ARG A 26 30.705 23.827 17.548 1.00 4.43 H new ATOM 0 HA ARG A 26 33.103 24.047 19.227 1.00 75.21 H new ATOM 0 HB2 ARG A 26 33.868 22.127 18.055 1.00 21.43 H new ATOM 0 HB3 ARG A 26 32.173 21.833 18.391 1.00 21.43 H new ATOM 0 HG2 ARG A 26 32.020 21.298 16.204 1.00 40.41 H new ATOM 0 HG3 ARG A 26 32.015 23.027 15.921 1.00 40.41 H new ATOM 0 HD2 ARG A 26 33.719 22.248 14.496 1.00 55.45 H new ATOM 0 HD3 ARG A 26 34.598 22.866 15.881 1.00 55.45 H new ATOM 0 HE ARG A 26 34.267 20.228 16.558 1.00 5.20 H new ATOM 0 HH11 ARG A 26 35.411 21.872 13.650 1.00 75.20 H new ATOM 0 HH12 ARG A 26 36.501 20.558 13.197 1.00 75.20 H new ATOM 0 HH21 ARG A 26 35.673 18.546 15.970 1.00 32.41 H new ATOM 0 HH22 ARG A 26 36.649 18.683 14.505 1.00 32.41 H new ATOM 401 N ASP A 27 32.724 25.359 16.283 1.00 4.10 N ATOM 402 CA ASP A 27 33.326 26.246 15.294 1.00 12.21 C ATOM 403 C ASP A 27 33.760 27.560 15.936 1.00 45.11 C ATOM 404 O ASP A 27 34.705 28.203 15.477 1.00 1.34 O ATOM 405 CB ASP A 27 32.340 26.521 14.158 1.00 71.04 C ATOM 406 CG ASP A 27 32.473 25.525 13.022 1.00 2.31 C ATOM 407 OD1 ASP A 27 33.603 25.051 12.778 1.00 34.21 O ATOM 408 OD2 ASP A 27 31.448 25.220 12.378 1.00 21.11 O ATOM 0 H ASP A 27 31.726 25.197 16.152 1.00 4.10 H new ATOM 0 HA ASP A 27 34.208 25.752 14.888 1.00 12.21 H new ATOM 0 HB2 ASP A 27 31.323 26.489 14.548 1.00 71.04 H new ATOM 0 HB3 ASP A 27 32.503 27.528 13.775 1.00 71.04 H new ATOM 413 N ILE A 28 33.065 27.953 16.997 1.00 34.25 N ATOM 414 CA ILE A 28 33.379 29.190 17.702 1.00 60.35 C ATOM 415 C ILE A 28 34.831 29.203 18.167 1.00 1.51 C ATOM 416 O ILE A 28 35.431 30.265 18.334 1.00 74.25 O ATOM 417 CB ILE A 28 32.459 29.394 18.920 1.00 61.52 C ATOM 418 CG1 ILE A 28 30.995 29.449 18.478 1.00 64.15 C ATOM 419 CG2 ILE A 28 32.841 30.663 19.665 1.00 2.45 C ATOM 420 CD1 ILE A 28 30.039 28.832 19.474 1.00 3.44 C ATOM 0 H ILE A 28 32.280 27.433 17.388 1.00 34.25 H new ATOM 0 HA ILE A 28 33.218 30.005 16.996 1.00 60.35 H new ATOM 0 HB ILE A 28 32.583 28.548 19.596 1.00 61.52 H new ATOM 0 HG12 ILE A 28 30.713 30.489 18.312 1.00 64.15 H new ATOM 0 HG13 ILE A 28 30.893 28.935 17.522 1.00 64.15 H new ATOM 0 HG21 ILE A 28 32.182 30.794 20.523 1.00 2.45 H new ATOM 0 HG22 ILE A 28 33.873 30.587 20.008 1.00 2.45 H new ATOM 0 HG23 ILE A 28 32.743 31.520 18.998 1.00 2.45 H new ATOM 0 HD11 ILE A 28 29.020 28.907 19.095 1.00 3.44 H new ATOM 0 HD12 ILE A 28 30.295 27.783 19.622 1.00 3.44 H new ATOM 0 HD13 ILE A 28 30.112 29.361 20.424 1.00 3.44 H new ATOM 432 N GLY A 29 35.392 28.016 18.374 1.00 31.32 N ATOM 433 CA GLY A 29 36.770 27.913 18.817 1.00 41.21 C ATOM 434 C GLY A 29 37.726 27.626 17.676 1.00 53.12 C ATOM 435 O GLY A 29 38.927 27.461 17.890 1.00 30.23 O ATOM 0 H GLY A 29 34.917 27.123 18.243 1.00 31.32 H new ATOM 0 HA2 GLY A 29 37.062 28.842 19.306 1.00 41.21 H new ATOM 0 HA3 GLY A 29 36.851 27.122 19.562 1.00 41.21 H new ATOM 439 N ILE A 30 37.192 27.565 16.460 1.00 21.25 N ATOM 440 CA ILE A 30 38.006 27.295 15.282 1.00 63.10 C ATOM 441 C ILE A 30 37.903 28.431 14.270 1.00 1.35 C ATOM 442 O ILE A 30 38.622 28.454 13.271 1.00 32.04 O ATOM 443 CB ILE A 30 37.592 25.977 14.601 1.00 55.30 C ATOM 444 CG1 ILE A 30 37.435 24.867 15.642 1.00 12.01 C ATOM 445 CG2 ILE A 30 38.614 25.581 13.546 1.00 0.43 C ATOM 446 CD1 ILE A 30 36.998 23.544 15.053 1.00 33.03 C ATOM 0 H ILE A 30 36.200 27.699 16.266 1.00 21.25 H new ATOM 0 HA ILE A 30 39.037 27.209 15.625 1.00 63.10 H new ATOM 0 HB ILE A 30 36.631 26.126 14.109 1.00 55.30 H new ATOM 0 HG12 ILE A 30 38.384 24.729 16.160 1.00 12.01 H new ATOM 0 HG13 ILE A 30 36.706 25.181 16.389 1.00 12.01 H new ATOM 0 HG21 ILE A 30 38.307 24.648 13.074 1.00 0.43 H new ATOM 0 HG22 ILE A 30 38.680 26.365 12.791 1.00 0.43 H new ATOM 0 HG23 ILE A 30 39.588 25.447 14.016 1.00 0.43 H new ATOM 0 HD11 ILE A 30 36.907 22.804 15.848 1.00 33.03 H new ATOM 0 HD12 ILE A 30 36.034 23.666 14.559 1.00 33.03 H new ATOM 0 HD13 ILE A 30 37.738 23.207 14.327 1.00 33.03 H new ATOM 458 N SER A 31 37.005 29.374 14.538 1.00 43.44 N ATOM 459 CA SER A 31 36.806 30.514 13.650 1.00 63.23 C ATOM 460 C SER A 31 37.221 31.814 14.333 1.00 62.44 C ATOM 461 O SER A 31 37.134 32.892 13.745 1.00 71.22 O ATOM 462 CB SER A 31 35.342 30.598 13.214 1.00 2.21 C ATOM 463 OG SER A 31 35.211 30.375 11.821 1.00 70.21 O ATOM 0 H SER A 31 36.404 29.371 15.362 1.00 43.44 H new ATOM 0 HA SER A 31 37.432 30.371 12.769 1.00 63.23 H new ATOM 0 HB2 SER A 31 34.754 29.861 13.760 1.00 2.21 H new ATOM 0 HB3 SER A 31 34.939 31.579 13.468 1.00 2.21 H new ATOM 0 HG SER A 31 34.266 30.432 11.568 1.00 70.21 H new ATOM 469 N ASP A 32 37.673 31.703 15.577 1.00 73.51 N ATOM 470 CA ASP A 32 38.103 32.868 16.341 1.00 33.21 C ATOM 471 C ASP A 32 39.094 33.707 15.541 1.00 22.30 C ATOM 472 O ASP A 32 39.764 33.220 14.630 1.00 72.42 O ATOM 473 CB ASP A 32 38.735 32.432 17.664 1.00 61.12 C ATOM 474 CG ASP A 32 37.917 32.861 18.866 1.00 72.42 C ATOM 475 OD1 ASP A 32 36.678 32.712 18.823 1.00 32.42 O ATOM 476 OD2 ASP A 32 38.515 33.346 19.849 1.00 62.20 O ATOM 0 H ASP A 32 37.751 30.818 16.078 1.00 73.51 H new ATOM 0 HA ASP A 32 37.225 33.479 16.551 1.00 33.21 H new ATOM 0 HB2 ASP A 32 38.844 31.348 17.671 1.00 61.12 H new ATOM 0 HB3 ASP A 32 39.737 32.854 17.741 1.00 61.12 H new ATOM 481 N PRO A 33 39.191 34.999 15.887 1.00 21.12 N ATOM 482 CA PRO A 33 40.098 35.933 15.213 1.00 12.13 C ATOM 483 C PRO A 33 41.563 35.640 15.518 1.00 50.43 C ATOM 484 O PRO A 33 42.401 35.624 14.617 1.00 5.02 O ATOM 485 CB PRO A 33 39.694 37.294 15.786 1.00 43.33 C ATOM 486 CG PRO A 33 39.096 36.984 17.114 1.00 14.11 C ATOM 487 CD PRO A 33 38.423 35.647 16.964 1.00 44.45 C ATOM 0 HA PRO A 33 40.016 35.870 14.128 1.00 12.13 H new ATOM 0 HB2 PRO A 33 40.556 37.954 15.884 1.00 43.33 H new ATOM 0 HB3 PRO A 33 38.978 37.800 15.138 1.00 43.33 H new ATOM 0 HG2 PRO A 33 39.862 36.950 17.889 1.00 14.11 H new ATOM 0 HG3 PRO A 33 38.379 37.751 17.408 1.00 14.11 H new ATOM 0 HD2 PRO A 33 38.462 35.071 17.889 1.00 44.45 H new ATOM 0 HD3 PRO A 33 37.371 35.754 16.700 1.00 44.45 H new ATOM 495 N GLN A 34 41.863 35.410 16.792 1.00 62.43 N ATOM 496 CA GLN A 34 43.228 35.118 17.214 1.00 61.34 C ATOM 497 C GLN A 34 43.801 33.942 16.428 1.00 11.35 C ATOM 498 O GLN A 34 45.016 33.820 16.273 1.00 63.14 O ATOM 499 CB GLN A 34 43.267 34.813 18.712 1.00 20.31 C ATOM 500 CG GLN A 34 43.035 36.034 19.588 1.00 61.44 C ATOM 501 CD GLN A 34 42.920 35.684 21.058 1.00 33.21 C ATOM 502 OE1 GLN A 34 42.865 34.510 21.426 1.00 2.15 O ATOM 503 NE2 GLN A 34 42.882 36.703 21.908 1.00 10.22 N ATOM 0 H GLN A 34 41.180 35.420 17.549 1.00 62.43 H new ATOM 0 HA GLN A 34 43.840 35.998 17.014 1.00 61.34 H new ATOM 0 HB2 GLN A 34 42.510 34.063 18.941 1.00 20.31 H new ATOM 0 HB3 GLN A 34 44.234 34.377 18.960 1.00 20.31 H new ATOM 0 HG2 GLN A 34 43.856 36.737 19.449 1.00 61.44 H new ATOM 0 HG3 GLN A 34 42.124 36.539 19.266 1.00 61.44 H new ATOM 0 HE21 GLN A 34 42.930 37.660 21.559 1.00 10.22 H new ATOM 0 HE22 GLN A 34 42.804 36.529 22.910 1.00 10.22 H new ATOM 512 N HIS A 35 42.918 33.079 15.936 1.00 51.40 N ATOM 513 CA HIS A 35 43.336 31.913 15.166 1.00 1.13 C ATOM 514 C HIS A 35 44.219 32.325 13.993 1.00 45.05 C ATOM 515 O HIS A 35 45.079 31.561 13.552 1.00 10.51 O ATOM 516 CB HIS A 35 42.115 31.147 14.656 1.00 12.54 C ATOM 517 CG HIS A 35 42.243 29.661 14.786 1.00 34.13 C ATOM 518 ND1 HIS A 35 41.168 28.802 14.690 1.00 63.24 N ATOM 519 CD2 HIS A 35 43.327 28.881 15.005 1.00 43.31 C ATOM 520 CE1 HIS A 35 41.586 27.558 14.845 1.00 44.41 C ATOM 521 NE2 HIS A 35 42.893 27.579 15.037 1.00 10.02 N ATOM 0 H HIS A 35 41.909 33.165 16.057 1.00 51.40 H new ATOM 0 HA HIS A 35 43.914 31.263 15.823 1.00 1.13 H new ATOM 0 HB2 HIS A 35 41.234 31.477 15.206 1.00 12.54 H new ATOM 0 HB3 HIS A 35 41.950 31.399 13.608 1.00 12.54 H new ATOM 0 HD2 HIS A 35 44.345 29.220 15.131 1.00 43.31 H new ATOM 0 HE1 HIS A 35 40.965 26.675 14.819 1.00 44.41 H new ATOM 0 HE2 HIS A 35 43.484 26.761 15.185 1.00 10.02 H new ATOM 529 N ARG A 36 44.001 33.536 13.490 1.00 22.03 N ATOM 530 CA ARG A 36 44.776 34.048 12.367 1.00 40.15 C ATOM 531 C ARG A 36 46.255 34.149 12.727 1.00 2.22 C ATOM 532 O ARG A 36 47.110 33.580 12.048 1.00 1.23 O ATOM 533 CB ARG A 36 44.249 35.419 11.939 1.00 4.32 C ATOM 534 CG ARG A 36 43.818 35.479 10.483 1.00 41.31 C ATOM 535 CD ARG A 36 45.009 35.668 9.557 1.00 62.25 C ATOM 536 NE ARG A 36 45.285 34.470 8.768 1.00 34.43 N ATOM 537 CZ ARG A 36 45.983 34.478 7.638 1.00 33.32 C ATOM 538 NH1 ARG A 36 46.474 35.615 7.167 1.00 53.44 N ATOM 539 NH2 ARG A 36 46.191 33.346 6.978 1.00 61.04 N ATOM 0 H ARG A 36 43.294 34.181 13.843 1.00 22.03 H new ATOM 0 HA ARG A 36 44.669 33.350 11.537 1.00 40.15 H new ATOM 0 HB2 ARG A 36 43.402 35.687 12.571 1.00 4.32 H new ATOM 0 HB3 ARG A 36 45.024 36.166 12.111 1.00 4.32 H new ATOM 0 HG2 ARG A 36 43.293 34.561 10.220 1.00 41.31 H new ATOM 0 HG3 ARG A 36 43.114 36.300 10.344 1.00 41.31 H new ATOM 0 HD2 ARG A 36 44.818 36.507 8.888 1.00 62.25 H new ATOM 0 HD3 ARG A 36 45.889 35.925 10.146 1.00 62.25 H new ATOM 0 HE ARG A 36 44.922 33.578 9.103 1.00 34.43 H new ATOM 0 HH11 ARG A 36 46.316 36.487 7.672 1.00 53.44 H new ATOM 0 HH12 ARG A 36 47.010 35.618 6.299 1.00 53.44 H new ATOM 0 HH21 ARG A 36 45.815 32.469 7.338 1.00 61.04 H new ATOM 0 HH22 ARG A 36 46.727 33.353 6.110 1.00 61.04 H new ATOM 553 N ARG A 37 46.549 34.877 13.799 1.00 1.53 N ATOM 554 CA ARG A 37 47.925 35.055 14.249 1.00 34.30 C ATOM 555 C ARG A 37 48.527 33.725 14.692 1.00 23.31 C ATOM 556 O ARG A 37 49.748 33.573 14.753 1.00 14.25 O ATOM 557 CB ARG A 37 47.982 36.061 15.400 1.00 52.35 C ATOM 558 CG ARG A 37 47.259 35.595 16.653 1.00 42.41 C ATOM 559 CD ARG A 37 48.005 36.009 17.912 1.00 14.41 C ATOM 560 NE ARG A 37 47.390 35.460 19.118 1.00 52.24 N ATOM 561 CZ ARG A 37 47.595 35.949 20.335 1.00 2.35 C ATOM 562 NH1 ARG A 37 48.395 36.993 20.508 1.00 32.43 N ATOM 563 NH2 ARG A 37 47.000 35.395 21.384 1.00 74.24 N ATOM 0 H ARG A 37 45.853 35.353 14.373 1.00 1.53 H new ATOM 0 HA ARG A 37 48.508 35.438 13.412 1.00 34.30 H new ATOM 0 HB2 ARG A 37 49.025 36.260 15.646 1.00 52.35 H new ATOM 0 HB3 ARG A 37 47.547 37.004 15.069 1.00 52.35 H new ATOM 0 HG2 ARG A 37 46.253 36.013 16.671 1.00 42.41 H new ATOM 0 HG3 ARG A 37 47.153 34.510 16.631 1.00 42.41 H new ATOM 0 HD2 ARG A 37 49.040 35.673 17.847 1.00 14.41 H new ATOM 0 HD3 ARG A 37 48.027 37.097 17.979 1.00 14.41 H new ATOM 0 HE ARG A 37 46.769 34.657 19.020 1.00 52.24 H new ATOM 0 HH11 ARG A 37 48.854 37.422 19.705 1.00 32.43 H new ATOM 0 HH12 ARG A 37 48.551 37.367 21.444 1.00 32.43 H new ATOM 0 HH21 ARG A 37 46.384 34.592 21.256 1.00 74.24 H new ATOM 0 HH22 ARG A 37 47.159 35.772 22.318 1.00 74.24 H new ATOM 577 N LYS A 38 47.664 32.763 15.001 1.00 54.33 N ATOM 578 CA LYS A 38 48.109 31.445 15.438 1.00 51.43 C ATOM 579 C LYS A 38 48.361 30.532 14.242 1.00 2.41 C ATOM 580 O LYS A 38 49.162 29.600 14.318 1.00 22.34 O ATOM 581 CB LYS A 38 47.068 30.814 16.364 1.00 33.14 C ATOM 582 CG LYS A 38 47.650 30.286 17.664 1.00 45.01 C ATOM 583 CD LYS A 38 47.940 31.411 18.643 1.00 41.40 C ATOM 584 CE LYS A 38 46.692 31.817 19.411 1.00 34.45 C ATOM 585 NZ LYS A 38 46.463 30.945 20.597 1.00 0.44 N ATOM 0 H LYS A 38 46.651 32.872 14.957 1.00 54.33 H new ATOM 0 HA LYS A 38 49.045 31.567 15.983 1.00 51.43 H new ATOM 0 HB2 LYS A 38 46.302 31.554 16.593 1.00 33.14 H new ATOM 0 HB3 LYS A 38 46.574 29.997 15.838 1.00 33.14 H new ATOM 0 HG2 LYS A 38 46.953 29.580 18.116 1.00 45.01 H new ATOM 0 HG3 LYS A 38 48.569 29.738 17.456 1.00 45.01 H new ATOM 0 HD2 LYS A 38 48.713 31.095 19.344 1.00 41.40 H new ATOM 0 HD3 LYS A 38 48.333 32.273 18.103 1.00 41.40 H new ATOM 0 HE2 LYS A 38 46.786 32.854 19.735 1.00 34.45 H new ATOM 0 HE3 LYS A 38 45.826 31.767 18.750 1.00 34.45 H new ATOM 0 HZ1 LYS A 38 45.603 31.254 21.094 1.00 0.44 H new ATOM 0 HZ2 LYS A 38 46.348 29.959 20.286 1.00 0.44 H new ATOM 0 HZ3 LYS A 38 47.278 31.012 21.240 1.00 0.44 H new ATOM 599 N LEU A 39 47.675 30.807 13.139 1.00 54.04 N ATOM 600 CA LEU A 39 47.826 30.011 11.926 1.00 75.15 C ATOM 601 C LEU A 39 48.850 30.639 10.986 1.00 71.01 C ATOM 602 O LEU A 39 49.377 29.976 10.092 1.00 70.42 O ATOM 603 CB LEU A 39 46.480 29.872 11.212 1.00 54.40 C ATOM 604 CG LEU A 39 46.192 28.510 10.580 1.00 42.35 C ATOM 605 CD1 LEU A 39 45.753 27.512 11.639 1.00 33.21 C ATOM 606 CD2 LEU A 39 45.134 28.639 9.494 1.00 53.02 C ATOM 0 H LEU A 39 47.009 31.575 13.059 1.00 54.04 H new ATOM 0 HA LEU A 39 48.182 29.022 12.213 1.00 75.15 H new ATOM 0 HB2 LEU A 39 45.688 30.093 11.927 1.00 54.40 H new ATOM 0 HB3 LEU A 39 46.426 30.631 10.432 1.00 54.40 H new ATOM 0 HG LEU A 39 47.110 28.142 10.123 1.00 42.35 H new ATOM 0 HD11 LEU A 39 45.553 26.549 11.170 1.00 33.21 H new ATOM 0 HD12 LEU A 39 46.543 27.397 12.381 1.00 33.21 H new ATOM 0 HD13 LEU A 39 44.848 27.874 12.127 1.00 33.21 H new ATOM 0 HD21 LEU A 39 44.942 27.660 9.055 1.00 53.02 H new ATOM 0 HD22 LEU A 39 44.213 29.030 9.928 1.00 53.02 H new ATOM 0 HD23 LEU A 39 45.488 29.320 8.720 1.00 53.02 H new ATOM 618 N LEU A 40 49.129 31.921 11.195 1.00 21.33 N ATOM 619 CA LEU A 40 50.093 32.639 10.368 1.00 32.25 C ATOM 620 C LEU A 40 51.521 32.333 10.807 1.00 3.34 C ATOM 621 O LEU A 40 52.413 32.163 9.976 1.00 14.30 O ATOM 622 CB LEU A 40 49.836 34.145 10.442 1.00 34.12 C ATOM 623 CG LEU A 40 49.021 34.744 9.295 1.00 70.30 C ATOM 624 CD1 LEU A 40 48.642 36.184 9.604 1.00 30.42 C ATOM 625 CD2 LEU A 40 49.799 34.664 7.990 1.00 62.52 C ATOM 0 H LEU A 40 48.702 32.485 11.930 1.00 21.33 H new ATOM 0 HA LEU A 40 49.970 32.306 9.337 1.00 32.25 H new ATOM 0 HB2 LEU A 40 49.321 34.360 11.378 1.00 34.12 H new ATOM 0 HB3 LEU A 40 50.798 34.656 10.483 1.00 34.12 H new ATOM 0 HG LEU A 40 48.104 34.165 9.185 1.00 70.30 H new ATOM 0 HD11 LEU A 40 48.063 36.593 8.776 1.00 30.42 H new ATOM 0 HD12 LEU A 40 48.045 36.216 10.516 1.00 30.42 H new ATOM 0 HD13 LEU A 40 49.546 36.777 9.742 1.00 30.42 H new ATOM 0 HD21 LEU A 40 49.204 35.095 7.185 1.00 62.52 H new ATOM 0 HD22 LEU A 40 50.732 35.219 8.088 1.00 62.52 H new ATOM 0 HD23 LEU A 40 50.019 33.621 7.761 1.00 62.52 H new ATOM 637 N GLN A 41 51.730 32.263 12.118 1.00 0.42 N ATOM 638 CA GLN A 41 53.050 31.977 12.667 1.00 62.42 C ATOM 639 C GLN A 41 53.382 30.493 12.541 1.00 54.35 C ATOM 640 O GLN A 41 54.550 30.107 12.537 1.00 71.42 O ATOM 641 CB GLN A 41 53.120 32.404 14.134 1.00 72.21 C ATOM 642 CG GLN A 41 53.516 33.859 14.326 1.00 64.33 C ATOM 643 CD GLN A 41 54.842 34.193 13.671 1.00 1.51 C ATOM 644 OE1 GLN A 41 55.842 33.506 13.880 1.00 1.14 O ATOM 645 NE2 GLN A 41 54.857 35.254 12.873 1.00 42.34 N ATOM 0 H GLN A 41 51.002 32.400 12.819 1.00 0.42 H new ATOM 0 HA GLN A 41 53.784 32.545 12.095 1.00 62.42 H new ATOM 0 HB2 GLN A 41 52.149 32.236 14.599 1.00 72.21 H new ATOM 0 HB3 GLN A 41 53.837 31.769 14.655 1.00 72.21 H new ATOM 0 HG2 GLN A 41 52.738 34.501 13.912 1.00 64.33 H new ATOM 0 HG3 GLN A 41 53.576 34.078 15.392 1.00 64.33 H new ATOM 0 HE21 GLN A 41 54.005 35.795 12.728 1.00 42.34 H new ATOM 0 HE22 GLN A 41 55.721 35.528 12.405 1.00 42.34 H new ATOM 654 N ALA A 42 52.346 29.667 12.438 1.00 53.23 N ATOM 655 CA ALA A 42 52.527 28.227 12.310 1.00 61.44 C ATOM 656 C ALA A 42 52.676 27.820 10.848 1.00 70.15 C ATOM 657 O ALA A 42 53.438 26.911 10.521 1.00 65.11 O ATOM 658 CB ALA A 42 51.360 27.489 12.949 1.00 71.25 C ATOM 0 H ALA A 42 51.372 29.971 12.441 1.00 53.23 H new ATOM 0 HA ALA A 42 53.444 27.954 12.831 1.00 61.44 H new ATOM 0 HB1 ALA A 42 51.509 26.414 12.846 1.00 71.25 H new ATOM 0 HB2 ALA A 42 51.301 27.747 14.006 1.00 71.25 H new ATOM 0 HB3 ALA A 42 50.433 27.776 12.453 1.00 71.25 H new ATOM 664 N ALA A 43 51.942 28.498 9.972 1.00 40.53 N ATOM 665 CA ALA A 43 51.994 28.208 8.544 1.00 12.22 C ATOM 666 C ALA A 43 53.283 28.736 7.923 1.00 33.51 C ATOM 667 O ALA A 43 53.819 28.143 6.986 1.00 10.53 O ATOM 668 CB ALA A 43 50.784 28.804 7.840 1.00 11.52 C ATOM 0 H ALA A 43 51.304 29.252 10.226 1.00 40.53 H new ATOM 0 HA ALA A 43 51.978 27.125 8.417 1.00 12.22 H new ATOM 0 HB1 ALA A 43 50.836 28.580 6.775 1.00 11.52 H new ATOM 0 HB2 ALA A 43 49.873 28.375 8.257 1.00 11.52 H new ATOM 0 HB3 ALA A 43 50.775 29.884 7.983 1.00 11.52 H new ATOM 674 N ARG A 44 53.775 29.852 8.450 1.00 15.03 N ATOM 675 CA ARG A 44 55.000 30.460 7.946 1.00 72.13 C ATOM 676 C ARG A 44 56.205 29.567 8.227 1.00 42.35 C ATOM 677 O ARG A 44 57.191 29.639 7.495 1.00 42.32 O ATOM 678 CB ARG A 44 55.211 31.835 8.581 1.00 2.33 C ATOM 679 CG ARG A 44 55.700 31.773 10.019 1.00 5.10 C ATOM 680 CD ARG A 44 57.215 31.891 10.098 1.00 74.42 C ATOM 681 NE ARG A 44 57.657 33.282 10.085 1.00 10.44 N ATOM 682 CZ ARG A 44 58.908 33.654 9.839 1.00 25.53 C ATOM 683 NH1 ARG A 44 59.836 32.741 9.586 1.00 5.03 N ATOM 684 NH2 ARG A 44 59.234 34.940 9.846 1.00 73.13 N ATOM 0 H ARG A 44 53.344 30.354 9.226 1.00 15.03 H new ATOM 0 HA ARG A 44 54.900 30.578 6.867 1.00 72.13 H new ATOM 0 HB2 ARG A 44 55.932 32.394 7.985 1.00 2.33 H new ATOM 0 HB3 ARG A 44 54.273 32.389 8.549 1.00 2.33 H new ATOM 0 HG2 ARG A 44 55.241 32.576 10.596 1.00 5.10 H new ATOM 0 HG3 ARG A 44 55.383 30.834 10.472 1.00 5.10 H new ATOM 0 HD2 ARG A 44 57.569 31.407 11.008 1.00 74.42 H new ATOM 0 HD3 ARG A 44 57.664 31.360 9.259 1.00 74.42 H new ATOM 0 HE ARG A 44 56.967 34.009 10.275 1.00 10.44 H new ATOM 0 HH11 ARG A 44 59.589 31.751 9.580 1.00 5.03 H new ATOM 0 HH12 ARG A 44 60.796 33.029 9.397 1.00 5.03 H new ATOM 0 HH21 ARG A 44 58.523 35.645 10.041 1.00 73.13 H new ATOM 0 HH22 ARG A 44 60.195 35.223 9.657 1.00 73.13 H new HETATM 698 N NH2 A 45 56.101 28.755 9.268 1.00 5.34 N TER 701 NH2 A 45