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 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.232 X(o=-0.23,f=0.045) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.575 K(o=-0.58,f=-0.056) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0533 X(o=-0.053,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.768 K(o=-0.77,f=-2.3!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.919 9.601 -1.660 1.00 33.12 C HETATM 2 O ACE A 1 3.761 9.585 -2.077 1.00 33.41 O HETATM 3 CH3 ACE A 1 5.945 10.528 -2.215 1.00 21.25 C HETATM 0 H1 ACE A 1 6.318 11.175 -1.421 1.00 21.25 H new HETATM 0 H2 ACE A 1 6.771 9.950 -2.631 1.00 21.25 H new HETATM 0 H3 ACE A 1 5.498 11.138 -3.000 1.00 21.25 H new ATOM 7 N SER A 2 5.349 8.802 -0.689 1.00 24.12 N ATOM 8 CA SER A 2 4.467 7.836 -0.046 1.00 34.50 C ATOM 9 C SER A 2 4.369 8.102 1.453 1.00 2.01 C ATOM 10 O SER A 2 4.908 9.088 1.957 1.00 73.10 O ATOM 11 CB SER A 2 4.970 6.412 -0.291 1.00 32.43 C ATOM 12 OG SER A 2 5.692 6.328 -1.507 1.00 60.01 O ATOM 0 H SER A 2 6.304 8.805 -0.330 1.00 24.12 H new ATOM 0 HA SER A 2 3.474 7.943 -0.482 1.00 34.50 H new ATOM 0 HB2 SER A 2 5.608 6.101 0.536 1.00 32.43 H new ATOM 0 HB3 SER A 2 4.125 5.724 -0.318 1.00 32.43 H new ATOM 0 HG SER A 2 6.004 5.408 -1.639 1.00 60.01 H new ATOM 18 N LYS A 3 3.678 7.216 2.161 1.00 31.54 N ATOM 19 CA LYS A 3 3.509 7.352 3.603 1.00 21.32 C ATOM 20 C LYS A 3 4.724 6.806 4.347 1.00 12.02 C ATOM 21 O LYS A 3 5.074 7.290 5.425 1.00 73.15 O ATOM 22 CB LYS A 3 2.246 6.619 4.061 1.00 11.00 C ATOM 23 CG LYS A 3 1.524 7.309 5.205 1.00 33.24 C ATOM 24 CD LYS A 3 0.575 6.360 5.919 1.00 64.00 C ATOM 25 CE LYS A 3 -0.544 7.114 6.620 1.00 32.32 C ATOM 26 NZ LYS A 3 -0.120 7.623 7.953 1.00 5.54 N ATOM 0 H LYS A 3 3.225 6.395 1.759 1.00 31.54 H new ATOM 0 HA LYS A 3 3.410 8.413 3.833 1.00 21.32 H new ATOM 0 HB2 LYS A 3 1.564 6.525 3.216 1.00 11.00 H new ATOM 0 HB3 LYS A 3 2.514 5.608 4.368 1.00 11.00 H new ATOM 0 HG2 LYS A 3 2.254 7.698 5.915 1.00 33.24 H new ATOM 0 HG3 LYS A 3 0.966 8.163 4.822 1.00 33.24 H new ATOM 0 HD2 LYS A 3 0.149 5.660 5.200 1.00 64.00 H new ATOM 0 HD3 LYS A 3 1.130 5.769 6.648 1.00 64.00 H new ATOM 0 HE2 LYS A 3 -0.864 7.949 5.997 1.00 32.32 H new ATOM 0 HE3 LYS A 3 -1.405 6.457 6.739 1.00 32.32 H new ATOM 0 HZ1 LYS A 3 -0.911 8.131 8.398 1.00 5.54 H new ATOM 0 HZ2 LYS A 3 0.162 6.824 8.556 1.00 5.54 H new ATOM 0 HZ3 LYS A 3 0.686 8.270 7.837 1.00 5.54 H new ATOM 40 N LEU A 4 5.364 5.798 3.766 1.00 70.33 N ATOM 41 CA LEU A 4 6.541 5.187 4.373 1.00 5.01 C ATOM 42 C LEU A 4 7.774 6.063 4.172 1.00 60.32 C ATOM 43 O LEU A 4 8.650 6.128 5.035 1.00 1.22 O ATOM 44 CB LEU A 4 6.785 3.799 3.778 1.00 50.23 C ATOM 45 CG LEU A 4 7.173 3.762 2.299 1.00 35.31 C ATOM 46 CD1 LEU A 4 8.681 3.644 2.145 1.00 10.14 C ATOM 47 CD2 LEU A 4 6.471 2.610 1.593 1.00 43.51 C ATOM 0 H LEU A 4 5.088 5.386 2.875 1.00 70.33 H new ATOM 0 HA LEU A 4 6.358 5.089 5.443 1.00 5.01 H new ATOM 0 HB2 LEU A 4 7.574 3.313 4.352 1.00 50.23 H new ATOM 0 HB3 LEU A 4 5.881 3.204 3.911 1.00 50.23 H new ATOM 0 HG LEU A 4 6.854 4.696 1.836 1.00 35.31 H new ATOM 0 HD11 LEU A 4 8.938 3.619 1.086 1.00 10.14 H new ATOM 0 HD12 LEU A 4 9.163 4.501 2.615 1.00 10.14 H new ATOM 0 HD13 LEU A 4 9.025 2.727 2.623 1.00 10.14 H new ATOM 0 HD21 LEU A 4 6.758 2.598 0.542 1.00 43.51 H new ATOM 0 HD22 LEU A 4 6.760 1.668 2.059 1.00 43.51 H new ATOM 0 HD23 LEU A 4 5.391 2.738 1.673 1.00 43.51 H new ATOM 59 N LEU A 5 7.835 6.736 3.028 1.00 34.31 N ATOM 60 CA LEU A 5 8.959 7.610 2.714 1.00 41.33 C ATOM 61 C LEU A 5 8.953 8.847 3.606 1.00 2.23 C ATOM 62 O LEU A 5 10.001 9.437 3.875 1.00 34.14 O ATOM 63 CB LEU A 5 8.910 8.028 1.243 1.00 12.51 C ATOM 64 CG LEU A 5 10.260 8.291 0.574 1.00 34.42 C ATOM 65 CD1 LEU A 5 10.678 7.097 -0.270 1.00 72.11 C ATOM 66 CD2 LEU A 5 10.198 9.552 -0.275 1.00 71.44 C ATOM 0 H LEU A 5 7.119 6.693 2.303 1.00 34.31 H new ATOM 0 HA LEU A 5 9.880 7.057 2.898 1.00 41.33 H new ATOM 0 HB2 LEU A 5 8.395 7.249 0.682 1.00 12.51 H new ATOM 0 HB3 LEU A 5 8.305 8.931 1.163 1.00 12.51 H new ATOM 0 HG LEU A 5 11.008 8.439 1.353 1.00 34.42 H new ATOM 0 HD11 LEU A 5 11.641 7.302 -0.738 1.00 72.11 H new ATOM 0 HD12 LEU A 5 10.764 6.215 0.365 1.00 72.11 H new ATOM 0 HD13 LEU A 5 9.930 6.917 -1.042 1.00 72.11 H new ATOM 0 HD21 LEU A 5 11.167 9.723 -0.743 1.00 71.44 H new ATOM 0 HD22 LEU A 5 9.438 9.434 -1.047 1.00 71.44 H new ATOM 0 HD23 LEU A 5 9.944 10.404 0.356 1.00 71.44 H new ATOM 78 N LEU A 6 7.768 9.234 4.064 1.00 33.15 N ATOM 79 CA LEU A 6 7.625 10.400 4.930 1.00 61.24 C ATOM 80 C LEU A 6 8.228 10.134 6.305 1.00 4.31 C ATOM 81 O LEU A 6 8.960 10.964 6.843 1.00 24.22 O ATOM 82 CB LEU A 6 6.149 10.777 5.072 1.00 63.45 C ATOM 83 CG LEU A 6 5.863 12.188 5.587 1.00 64.35 C ATOM 84 CD1 LEU A 6 4.835 12.879 4.705 1.00 2.50 C ATOM 85 CD2 LEU A 6 5.386 12.142 7.031 1.00 71.23 C ATOM 0 H LEU A 6 6.892 8.758 3.850 1.00 33.15 H new ATOM 0 HA LEU A 6 8.163 11.230 4.472 1.00 61.24 H new ATOM 0 HB2 LEU A 6 5.670 10.663 4.099 1.00 63.45 H new ATOM 0 HB3 LEU A 6 5.676 10.063 5.746 1.00 63.45 H new ATOM 0 HG LEU A 6 6.788 12.763 5.550 1.00 64.35 H new ATOM 0 HD11 LEU A 6 4.644 13.882 5.086 1.00 2.50 H new ATOM 0 HD12 LEU A 6 5.216 12.945 3.686 1.00 2.50 H new ATOM 0 HD13 LEU A 6 3.908 12.306 4.710 1.00 2.50 H new ATOM 0 HD21 LEU A 6 5.187 13.155 7.381 1.00 71.23 H new ATOM 0 HD22 LEU A 6 4.473 11.551 7.094 1.00 71.23 H new ATOM 0 HD23 LEU A 6 6.156 11.687 7.654 1.00 71.23 H new ATOM 97 N ASN A 7 7.917 8.971 6.868 1.00 63.15 N ATOM 98 CA ASN A 7 8.430 8.595 8.180 1.00 44.00 C ATOM 99 C ASN A 7 9.953 8.687 8.216 1.00 52.42 C ATOM 100 O ASN A 7 10.546 8.925 9.267 1.00 23.40 O ATOM 101 CB ASN A 7 7.986 7.175 8.537 1.00 51.22 C ATOM 102 CG ASN A 7 7.446 7.076 9.951 1.00 44.43 C ATOM 103 OD1 ASN A 7 8.177 6.742 10.884 1.00 73.44 O ATOM 104 ND2 ASN A 7 6.161 7.368 10.115 1.00 4.02 N ATOM 0 H ASN A 7 7.312 8.273 6.436 1.00 63.15 H new ATOM 0 HA ASN A 7 8.024 9.291 8.914 1.00 44.00 H new ATOM 0 HB2 ASN A 7 7.219 6.850 7.834 1.00 51.22 H new ATOM 0 HB3 ASN A 7 8.830 6.494 8.425 1.00 51.22 H new ATOM 0 HD21 ASN A 7 5.742 7.320 11.044 1.00 4.02 H new ATOM 0 HD22 ASN A 7 5.593 7.640 9.312 1.00 4.02 H new ATOM 111 N GLY A 8 10.579 8.499 7.058 1.00 23.32 N ATOM 112 CA GLY A 8 12.027 8.565 6.979 1.00 52.13 C ATOM 113 C GLY A 8 12.522 9.934 6.555 1.00 60.41 C ATOM 114 O GLY A 8 13.565 10.396 7.019 1.00 34.21 O ATOM 0 H GLY A 8 10.110 8.302 6.174 1.00 23.32 H new ATOM 0 HA2 GLY A 8 12.453 8.313 7.950 1.00 52.13 H new ATOM 0 HA3 GLY A 8 12.384 7.817 6.271 1.00 52.13 H new ATOM 118 N PHE A 9 11.774 10.584 5.669 1.00 22.34 N ATOM 119 CA PHE A 9 12.145 11.907 5.181 1.00 75.34 C ATOM 120 C PHE A 9 11.950 12.962 6.266 1.00 70.42 C ATOM 121 O PHE A 9 12.476 14.070 6.170 1.00 4.43 O ATOM 122 CB PHE A 9 11.315 12.269 3.947 1.00 33.31 C ATOM 123 CG PHE A 9 11.736 13.556 3.298 1.00 62.34 C ATOM 124 CD1 PHE A 9 12.860 13.603 2.489 1.00 50.34 C ATOM 125 CD2 PHE A 9 11.009 14.718 3.497 1.00 52.24 C ATOM 126 CE1 PHE A 9 13.250 14.786 1.889 1.00 25.01 C ATOM 127 CE2 PHE A 9 11.394 15.903 2.899 1.00 2.55 C ATOM 128 CZ PHE A 9 12.517 15.938 2.096 1.00 70.22 C ATOM 0 H PHE A 9 10.908 10.216 5.275 1.00 22.34 H new ATOM 0 HA PHE A 9 13.200 11.884 4.908 1.00 75.34 H new ATOM 0 HB2 PHE A 9 11.391 11.462 3.218 1.00 33.31 H new ATOM 0 HB3 PHE A 9 10.266 12.342 4.233 1.00 33.31 H new ATOM 0 HD1 PHE A 9 13.438 12.705 2.325 1.00 50.34 H new ATOM 0 HD2 PHE A 9 10.132 14.698 4.126 1.00 52.24 H new ATOM 0 HE1 PHE A 9 14.127 14.809 1.259 1.00 25.01 H new ATOM 0 HE2 PHE A 9 10.817 16.802 3.060 1.00 2.55 H new ATOM 0 HZ PHE A 9 12.821 16.864 1.631 1.00 70.22 H new ATOM 138 N ASP A 10 11.190 12.608 7.296 1.00 0.04 N ATOM 139 CA ASP A 10 10.925 13.523 8.401 1.00 44.03 C ATOM 140 C ASP A 10 12.094 13.543 9.381 1.00 13.35 C ATOM 141 O ASP A 10 12.290 14.517 10.108 1.00 2.52 O ATOM 142 CB ASP A 10 9.641 13.122 9.127 1.00 34.40 C ATOM 143 CG ASP A 10 8.971 14.297 9.811 1.00 12.10 C ATOM 144 OD1 ASP A 10 8.944 15.394 9.214 1.00 30.43 O ATOM 145 OD2 ASP A 10 8.474 14.121 10.943 1.00 22.15 O ATOM 0 H ASP A 10 10.746 11.694 7.389 1.00 0.04 H new ATOM 0 HA ASP A 10 10.802 14.525 7.990 1.00 44.03 H new ATOM 0 HB2 ASP A 10 8.947 12.677 8.413 1.00 34.40 H new ATOM 0 HB3 ASP A 10 9.870 12.356 9.868 1.00 34.40 H new ATOM 150 N ASP A 11 12.865 12.462 9.397 1.00 42.00 N ATOM 151 CA ASP A 11 14.014 12.355 10.288 1.00 3.35 C ATOM 152 C ASP A 11 15.277 12.879 9.612 1.00 24.00 C ATOM 153 O ASP A 11 16.165 13.424 10.268 1.00 42.00 O ATOM 154 CB ASP A 11 14.218 10.903 10.722 1.00 74.44 C ATOM 155 CG ASP A 11 13.822 10.668 12.166 1.00 11.32 C ATOM 156 OD1 ASP A 11 12.613 10.747 12.471 1.00 61.12 O ATOM 157 OD2 ASP A 11 14.721 10.406 12.992 1.00 73.50 O ATOM 0 H ASP A 11 12.715 11.647 8.803 1.00 42.00 H new ATOM 0 HA ASP A 11 13.816 12.964 11.170 1.00 3.35 H new ATOM 0 HB2 ASP A 11 13.632 10.249 10.077 1.00 74.44 H new ATOM 0 HB3 ASP A 11 15.265 10.630 10.587 1.00 74.44 H new ATOM 162 N VAL A 12 15.352 12.709 8.296 1.00 74.23 N ATOM 163 CA VAL A 12 16.506 13.164 7.530 1.00 52.10 C ATOM 164 C VAL A 12 16.490 14.679 7.361 1.00 41.12 C ATOM 165 O VAL A 12 17.537 15.308 7.206 1.00 44.31 O ATOM 166 CB VAL A 12 16.553 12.504 6.139 1.00 34.33 C ATOM 167 CG1 VAL A 12 15.468 13.076 5.239 1.00 30.04 C ATOM 168 CG2 VAL A 12 17.927 12.682 5.511 1.00 33.33 C ATOM 0 H VAL A 12 14.627 12.259 7.738 1.00 74.23 H new ATOM 0 HA VAL A 12 17.393 12.873 8.092 1.00 52.10 H new ATOM 0 HB VAL A 12 16.368 11.436 6.256 1.00 34.33 H new ATOM 0 HG11 VAL A 12 15.517 12.598 4.261 1.00 30.04 H new ATOM 0 HG12 VAL A 12 14.491 12.891 5.685 1.00 30.04 H new ATOM 0 HG13 VAL A 12 15.618 14.150 5.126 1.00 30.04 H new ATOM 0 HG21 VAL A 12 17.942 12.210 4.529 1.00 33.33 H new ATOM 0 HG22 VAL A 12 18.144 13.745 5.406 1.00 33.33 H new ATOM 0 HG23 VAL A 12 18.681 12.219 6.148 1.00 33.33 H new ATOM 178 N HIS A 13 15.295 15.260 7.392 1.00 50.32 N ATOM 179 CA HIS A 13 15.142 16.703 7.243 1.00 4.20 C ATOM 180 C HIS A 13 15.731 17.438 8.443 1.00 2.53 C ATOM 181 O HIS A 13 16.116 18.604 8.343 1.00 70.32 O ATOM 182 CB HIS A 13 13.666 17.067 7.081 1.00 3.20 C ATOM 183 CG HIS A 13 13.413 18.077 6.004 1.00 21.02 C ATOM 184 ND1 HIS A 13 13.054 19.382 6.266 1.00 51.31 N ATOM 185 CD2 HIS A 13 13.471 17.967 4.656 1.00 13.23 C ATOM 186 CE1 HIS A 13 12.900 20.031 5.126 1.00 52.34 C ATOM 187 NE2 HIS A 13 13.147 19.195 4.134 1.00 43.14 N ATOM 0 H HIS A 13 14.419 14.754 7.519 1.00 50.32 H new ATOM 0 HA HIS A 13 15.684 17.011 6.349 1.00 4.20 H new ATOM 0 HB2 HIS A 13 13.099 16.163 6.860 1.00 3.20 H new ATOM 0 HB3 HIS A 13 13.290 17.455 8.028 1.00 3.20 H new ATOM 0 HD2 HIS A 13 13.725 17.079 4.096 1.00 13.23 H new ATOM 0 HE1 HIS A 13 12.620 21.069 5.023 1.00 52.34 H new ATOM 0 HE2 HIS A 13 13.104 19.424 3.141 1.00 43.14 H new ATOM 195 N PHE A 14 15.797 16.750 9.578 1.00 5.42 N ATOM 196 CA PHE A 14 16.338 17.339 10.798 1.00 35.44 C ATOM 197 C PHE A 14 17.863 17.323 10.781 1.00 62.03 C ATOM 198 O PHE A 14 18.511 18.243 11.282 1.00 31.25 O ATOM 199 CB PHE A 14 15.823 16.583 12.025 1.00 32.13 C ATOM 200 CG PHE A 14 16.484 17.000 13.308 1.00 42.44 C ATOM 201 CD1 PHE A 14 16.412 18.314 13.744 1.00 20.51 C ATOM 202 CD2 PHE A 14 17.177 16.080 14.077 1.00 65.13 C ATOM 203 CE1 PHE A 14 17.020 18.700 14.923 1.00 4.42 C ATOM 204 CE2 PHE A 14 17.788 16.461 15.257 1.00 34.20 C ATOM 205 CZ PHE A 14 17.708 17.773 15.681 1.00 30.32 C ATOM 0 H PHE A 14 15.483 15.785 9.679 1.00 5.42 H new ATOM 0 HA PHE A 14 16.004 18.375 10.850 1.00 35.44 H new ATOM 0 HB2 PHE A 14 14.748 16.738 12.113 1.00 32.13 H new ATOM 0 HB3 PHE A 14 15.980 15.515 11.876 1.00 32.13 H new ATOM 0 HD1 PHE A 14 15.875 19.044 13.156 1.00 20.51 H new ATOM 0 HD2 PHE A 14 17.241 15.052 13.751 1.00 65.13 H new ATOM 0 HE1 PHE A 14 16.957 19.727 15.252 1.00 4.42 H new ATOM 0 HE2 PHE A 14 18.327 15.734 15.846 1.00 34.20 H new ATOM 0 HZ PHE A 14 18.183 18.073 16.603 1.00 30.32 H new ATOM 215 N LEU A 15 18.431 16.272 10.200 1.00 22.11 N ATOM 216 CA LEU A 15 19.881 16.135 10.117 1.00 62.45 C ATOM 217 C LEU A 15 20.507 17.358 9.453 1.00 34.53 C ATOM 218 O LEU A 15 21.481 17.917 9.954 1.00 41.54 O ATOM 219 CB LEU A 15 20.250 14.872 9.335 1.00 15.22 C ATOM 220 CG LEU A 15 21.393 14.036 9.911 1.00 34.23 C ATOM 221 CD1 LEU A 15 22.692 14.825 9.896 1.00 43.45 C ATOM 222 CD2 LEU A 15 21.060 13.580 11.325 1.00 43.32 C ATOM 0 H LEU A 15 17.910 15.503 9.780 1.00 22.11 H new ATOM 0 HA LEU A 15 20.272 16.055 11.131 1.00 62.45 H new ATOM 0 HB2 LEU A 15 19.364 14.241 9.265 1.00 15.22 H new ATOM 0 HB3 LEU A 15 20.516 15.163 8.319 1.00 15.22 H new ATOM 0 HG LEU A 15 21.522 13.152 9.286 1.00 34.23 H new ATOM 0 HD11 LEU A 15 23.494 14.214 10.310 1.00 43.45 H new ATOM 0 HD12 LEU A 15 22.938 15.101 8.871 1.00 43.45 H new ATOM 0 HD13 LEU A 15 22.577 15.727 10.497 1.00 43.45 H new ATOM 0 HD21 LEU A 15 21.885 12.986 11.719 1.00 43.32 H new ATOM 0 HD22 LEU A 15 20.904 14.451 11.961 1.00 43.32 H new ATOM 0 HD23 LEU A 15 20.153 12.976 11.308 1.00 43.32 H new ATOM 234 N GLY A 16 19.937 17.768 8.324 1.00 43.20 N ATOM 235 CA GLY A 16 20.451 18.924 7.612 1.00 60.53 C ATOM 236 C GLY A 16 20.589 20.141 8.504 1.00 31.24 C ATOM 237 O GLY A 16 21.622 20.810 8.498 1.00 61.02 O ATOM 0 H GLY A 16 19.129 17.321 7.890 1.00 43.20 H new ATOM 0 HA2 GLY A 16 21.423 18.680 7.183 1.00 60.53 H new ATOM 0 HA3 GLY A 16 19.786 19.160 6.781 1.00 60.53 H new ATOM 241 N SER A 17 19.544 20.430 9.274 1.00 63.03 N ATOM 242 CA SER A 17 19.551 21.579 10.172 1.00 22.41 C ATOM 243 C SER A 17 20.440 21.315 11.384 1.00 41.22 C ATOM 244 O SER A 17 20.754 22.228 12.147 1.00 72.40 O ATOM 245 CB SER A 17 18.128 21.903 10.630 1.00 1.03 C ATOM 246 OG SER A 17 17.894 23.301 10.616 1.00 72.52 O ATOM 0 H SER A 17 18.682 19.884 9.294 1.00 63.03 H new ATOM 0 HA SER A 17 19.953 22.433 9.627 1.00 22.41 H new ATOM 0 HB2 SER A 17 17.410 21.404 9.978 1.00 1.03 H new ATOM 0 HB3 SER A 17 17.969 21.514 11.636 1.00 1.03 H new ATOM 0 HG SER A 17 16.977 23.482 10.911 1.00 72.52 H new ATOM 252 N ASN A 18 20.842 20.060 11.553 1.00 64.21 N ATOM 253 CA ASN A 18 21.695 19.675 12.672 1.00 72.42 C ATOM 254 C ASN A 18 23.169 19.804 12.302 1.00 64.10 C ATOM 255 O ASN A 18 23.976 20.302 13.087 1.00 22.34 O ATOM 256 CB ASN A 18 21.389 18.238 13.102 1.00 44.42 C ATOM 257 CG ASN A 18 22.451 17.673 14.025 1.00 3.12 C ATOM 258 OD1 ASN A 18 22.330 17.748 15.248 1.00 20.20 O ATOM 259 ND2 ASN A 18 23.500 17.104 13.442 1.00 31.32 N ATOM 0 H ASN A 18 20.591 19.292 10.930 1.00 64.21 H new ATOM 0 HA ASN A 18 21.488 20.348 13.504 1.00 72.42 H new ATOM 0 HB2 ASN A 18 20.422 18.210 13.605 1.00 44.42 H new ATOM 0 HB3 ASN A 18 21.307 17.606 12.217 1.00 44.42 H new ATOM 0 HD21 ASN A 18 24.247 16.707 14.012 1.00 31.32 H new ATOM 0 HD22 ASN A 18 23.559 17.064 12.424 1.00 31.32 H new ATOM 266 N VAL A 19 23.514 19.353 11.100 1.00 22.31 N ATOM 267 CA VAL A 19 24.891 19.419 10.625 1.00 51.24 C ATOM 268 C VAL A 19 25.415 20.850 10.658 1.00 3.31 C ATOM 269 O VAL A 19 26.609 21.080 10.851 1.00 13.30 O ATOM 270 CB VAL A 19 25.016 18.871 9.191 1.00 45.55 C ATOM 271 CG1 VAL A 19 26.478 18.781 8.779 1.00 21.25 C ATOM 272 CG2 VAL A 19 24.337 17.515 9.077 1.00 1.14 C ATOM 0 H VAL A 19 22.859 18.938 10.437 1.00 22.31 H new ATOM 0 HA VAL A 19 25.488 18.801 11.296 1.00 51.24 H new ATOM 0 HB VAL A 19 24.514 19.561 8.513 1.00 45.55 H new ATOM 0 HG11 VAL A 19 26.546 18.392 7.763 1.00 21.25 H new ATOM 0 HG12 VAL A 19 26.929 19.773 8.819 1.00 21.25 H new ATOM 0 HG13 VAL A 19 27.007 18.114 9.459 1.00 21.25 H new ATOM 0 HG21 VAL A 19 24.435 17.143 8.057 1.00 1.14 H new ATOM 0 HG22 VAL A 19 24.808 16.813 9.766 1.00 1.14 H new ATOM 0 HG23 VAL A 19 23.281 17.615 9.326 1.00 1.14 H new ATOM 282 N MET A 20 24.515 21.809 10.469 1.00 13.22 N ATOM 283 CA MET A 20 24.887 23.219 10.480 1.00 53.34 C ATOM 284 C MET A 20 25.077 23.721 11.908 1.00 62.25 C ATOM 285 O MET A 20 25.910 24.590 12.163 1.00 22.52 O ATOM 286 CB MET A 20 23.819 24.056 9.771 1.00 65.40 C ATOM 287 CG MET A 20 22.646 24.427 10.664 1.00 64.43 C ATOM 288 SD MET A 20 21.191 24.928 9.725 1.00 11.31 S ATOM 289 CE MET A 20 21.592 26.637 9.367 1.00 74.12 C ATOM 0 H MET A 20 23.523 21.636 10.306 1.00 13.22 H new ATOM 0 HA MET A 20 25.833 23.323 9.948 1.00 53.34 H new ATOM 0 HB2 MET A 20 24.278 24.968 9.390 1.00 65.40 H new ATOM 0 HB3 MET A 20 23.448 23.502 8.909 1.00 65.40 H new ATOM 0 HG2 MET A 20 22.391 23.576 11.295 1.00 64.43 H new ATOM 0 HG3 MET A 20 22.942 25.239 11.328 1.00 64.43 H new ATOM 0 HE1 MET A 20 20.785 27.087 8.789 1.00 74.12 H new ATOM 0 HE2 MET A 20 21.718 27.185 10.301 1.00 74.12 H new ATOM 0 HE3 MET A 20 22.518 26.681 8.793 1.00 74.12 H new ATOM 299 N GLU A 21 24.299 23.168 12.833 1.00 25.31 N ATOM 300 CA GLU A 21 24.383 23.561 14.235 1.00 42.13 C ATOM 301 C GLU A 21 25.670 23.042 14.870 1.00 61.14 C ATOM 302 O GLU A 21 26.225 23.668 15.771 1.00 4.44 O ATOM 303 CB GLU A 21 23.172 23.036 15.008 1.00 30.21 C ATOM 304 CG GLU A 21 23.308 23.169 16.516 1.00 52.24 C ATOM 305 CD GLU A 21 22.071 23.761 17.163 1.00 53.24 C ATOM 306 OE1 GLU A 21 20.952 23.341 16.800 1.00 41.52 O ATOM 307 OE2 GLU A 21 22.222 24.645 18.032 1.00 21.45 O ATOM 0 H GLU A 21 23.604 22.447 12.637 1.00 25.31 H new ATOM 0 HA GLU A 21 24.390 24.650 14.281 1.00 42.13 H new ATOM 0 HB2 GLU A 21 22.282 23.575 14.683 1.00 30.21 H new ATOM 0 HB3 GLU A 21 23.018 21.987 14.757 1.00 30.21 H new ATOM 0 HG2 GLU A 21 23.505 22.187 16.947 1.00 52.24 H new ATOM 0 HG3 GLU A 21 24.169 23.796 16.746 1.00 52.24 H new ATOM 314 N GLU A 22 26.137 21.893 14.392 1.00 61.34 N ATOM 315 CA GLU A 22 27.357 21.289 14.913 1.00 24.35 C ATOM 316 C GLU A 22 28.593 21.932 14.290 1.00 53.11 C ATOM 317 O GLU A 22 29.661 21.967 14.900 1.00 51.02 O ATOM 318 CB GLU A 22 27.363 19.782 14.645 1.00 53.44 C ATOM 319 CG GLU A 22 27.257 19.427 13.171 1.00 23.32 C ATOM 320 CD GLU A 22 27.246 17.929 12.932 1.00 45.42 C ATOM 321 OE1 GLU A 22 26.937 17.179 13.880 1.00 31.42 O ATOM 322 OE2 GLU A 22 27.548 17.509 11.795 1.00 73.10 O ATOM 0 H GLU A 22 25.689 21.362 13.645 1.00 61.34 H new ATOM 0 HA GLU A 22 27.384 21.459 15.989 1.00 24.35 H new ATOM 0 HB2 GLU A 22 28.280 19.353 15.049 1.00 53.44 H new ATOM 0 HB3 GLU A 22 26.533 19.322 15.182 1.00 53.44 H new ATOM 0 HG2 GLU A 22 26.347 19.864 12.760 1.00 23.32 H new ATOM 0 HG3 GLU A 22 28.094 19.871 12.633 1.00 23.32 H new ATOM 329 N GLN A 23 28.437 22.439 13.071 1.00 22.11 N ATOM 330 CA GLN A 23 29.540 23.080 12.364 1.00 31.33 C ATOM 331 C GLN A 23 29.594 24.571 12.677 1.00 14.34 C ATOM 332 O GLN A 23 30.619 25.222 12.474 1.00 21.35 O ATOM 333 CB GLN A 23 29.399 22.868 10.856 1.00 35.20 C ATOM 334 CG GLN A 23 30.550 22.089 10.240 1.00 10.44 C ATOM 335 CD GLN A 23 30.121 21.259 9.047 1.00 40.23 C ATOM 336 OE1 GLN A 23 30.497 20.093 8.920 1.00 55.44 O ATOM 337 NE2 GLN A 23 29.330 21.857 8.163 1.00 34.55 N ATOM 0 H GLN A 23 27.559 22.418 12.553 1.00 22.11 H new ATOM 0 HA GLN A 23 30.470 22.623 12.702 1.00 31.33 H new ATOM 0 HB2 GLN A 23 28.467 22.340 10.658 1.00 35.20 H new ATOM 0 HB3 GLN A 23 29.326 23.839 10.366 1.00 35.20 H new ATOM 0 HG2 GLN A 23 31.331 22.785 9.932 1.00 10.44 H new ATOM 0 HG3 GLN A 23 30.986 21.435 10.995 1.00 10.44 H new ATOM 0 HE21 GLN A 23 29.043 22.825 8.308 1.00 34.55 H new ATOM 0 HE22 GLN A 23 29.010 21.348 7.339 1.00 34.55 H new ATOM 346 N ASP A 24 28.483 25.107 13.172 1.00 3.21 N ATOM 347 CA ASP A 24 28.404 26.523 13.514 1.00 31.40 C ATOM 348 C ASP A 24 28.986 26.780 14.900 1.00 2.23 C ATOM 349 O ASP A 24 29.506 27.862 15.176 1.00 43.34 O ATOM 350 CB ASP A 24 26.952 27.002 13.460 1.00 64.41 C ATOM 351 CG ASP A 24 26.826 28.493 13.698 1.00 12.44 C ATOM 352 OD1 ASP A 24 27.441 29.271 12.938 1.00 30.52 O ATOM 353 OD2 ASP A 24 26.111 28.884 14.645 1.00 72.14 O ATOM 0 H ASP A 24 27.625 24.583 13.345 1.00 3.21 H new ATOM 0 HA ASP A 24 28.990 27.081 12.784 1.00 31.40 H new ATOM 0 HB2 ASP A 24 26.527 26.755 12.487 1.00 64.41 H new ATOM 0 HB3 ASP A 24 26.368 26.467 14.208 1.00 64.41 H new ATOM 358 N LEU A 25 28.895 25.780 15.770 1.00 54.21 N ATOM 359 CA LEU A 25 29.411 25.898 17.129 1.00 44.40 C ATOM 360 C LEU A 25 30.916 25.651 17.163 1.00 43.54 C ATOM 361 O LEU A 25 31.613 26.125 18.060 1.00 0.04 O ATOM 362 CB LEU A 25 28.700 24.909 18.054 1.00 0.40 C ATOM 363 CG LEU A 25 29.211 23.469 18.016 1.00 33.43 C ATOM 364 CD1 LEU A 25 30.314 23.266 19.043 1.00 2.41 C ATOM 365 CD2 LEU A 25 28.069 22.492 18.258 1.00 63.30 C ATOM 0 H LEU A 25 28.468 24.878 15.558 1.00 54.21 H new ATOM 0 HA LEU A 25 29.219 26.913 17.477 1.00 44.40 H new ATOM 0 HB2 LEU A 25 28.782 25.276 19.077 1.00 0.40 H new ATOM 0 HB3 LEU A 25 27.640 24.904 17.801 1.00 0.40 H new ATOM 0 HG LEU A 25 29.625 23.277 17.026 1.00 33.43 H new ATOM 0 HD11 LEU A 25 30.665 22.235 19.001 1.00 2.41 H new ATOM 0 HD12 LEU A 25 31.142 23.940 18.826 1.00 2.41 H new ATOM 0 HD13 LEU A 25 29.926 23.477 20.040 1.00 2.41 H new ATOM 0 HD21 LEU A 25 28.451 21.471 18.228 1.00 63.30 H new ATOM 0 HD22 LEU A 25 27.626 22.685 19.235 1.00 63.30 H new ATOM 0 HD23 LEU A 25 27.311 22.619 17.485 1.00 63.30 H new ATOM 377 N ARG A 26 31.411 24.909 16.178 1.00 40.14 N ATOM 378 CA ARG A 26 32.833 24.600 16.094 1.00 4.30 C ATOM 379 C ARG A 26 33.569 25.648 15.265 1.00 44.55 C ATOM 380 O ARG A 26 34.731 25.960 15.529 1.00 51.14 O ATOM 381 CB ARG A 26 33.041 23.213 15.483 1.00 11.21 C ATOM 382 CG ARG A 26 32.628 23.123 14.023 1.00 35.43 C ATOM 383 CD ARG A 26 33.787 23.447 13.095 1.00 64.33 C ATOM 384 NE ARG A 26 33.985 22.412 12.084 1.00 74.35 N ATOM 385 CZ ARG A 26 34.639 21.278 12.310 1.00 45.31 C ATOM 386 NH1 ARG A 26 35.157 21.035 13.506 1.00 11.42 N ATOM 387 NH2 ARG A 26 34.777 20.385 11.339 1.00 63.24 N ATOM 0 H ARG A 26 30.848 24.511 15.427 1.00 40.14 H new ATOM 0 HA ARG A 26 33.241 24.609 17.105 1.00 4.30 H new ATOM 0 HB2 ARG A 26 34.092 22.940 15.572 1.00 11.21 H new ATOM 0 HB3 ARG A 26 32.472 22.483 16.058 1.00 11.21 H new ATOM 0 HG2 ARG A 26 32.259 22.120 13.809 1.00 35.43 H new ATOM 0 HG3 ARG A 26 31.805 23.812 13.833 1.00 35.43 H new ATOM 0 HD2 ARG A 26 33.602 24.402 12.604 1.00 64.33 H new ATOM 0 HD3 ARG A 26 34.699 23.561 13.681 1.00 64.33 H new ATOM 0 HE ARG A 26 33.600 22.568 11.153 1.00 74.35 H new ATOM 0 HH11 ARG A 26 35.054 21.720 14.255 1.00 11.42 H new ATOM 0 HH12 ARG A 26 35.659 20.164 13.677 1.00 11.42 H new ATOM 0 HH21 ARG A 26 34.381 20.569 10.417 1.00 63.24 H new ATOM 0 HH22 ARG A 26 35.279 19.515 11.514 1.00 63.24 H new ATOM 401 N ASP A 27 32.886 26.188 14.261 1.00 20.12 N ATOM 402 CA ASP A 27 33.474 27.201 13.393 1.00 2.41 C ATOM 403 C ASP A 27 33.974 28.391 14.207 1.00 20.33 C ATOM 404 O ASP A 27 35.044 28.936 13.935 1.00 23.53 O ATOM 405 CB ASP A 27 32.452 27.671 12.356 1.00 25.42 C ATOM 406 CG ASP A 27 32.731 27.112 10.975 1.00 44.04 C ATOM 407 OD1 ASP A 27 32.874 25.878 10.852 1.00 72.31 O ATOM 408 OD2 ASP A 27 32.808 27.909 10.016 1.00 3.43 O ATOM 0 H ASP A 27 31.924 25.941 14.028 1.00 20.12 H new ATOM 0 HA ASP A 27 34.324 26.753 12.878 1.00 2.41 H new ATOM 0 HB2 ASP A 27 31.453 27.370 12.672 1.00 25.42 H new ATOM 0 HB3 ASP A 27 32.458 28.760 12.312 1.00 25.42 H new ATOM 413 N ILE A 28 33.192 28.788 15.205 1.00 2.33 N ATOM 414 CA ILE A 28 33.556 29.913 16.058 1.00 32.25 C ATOM 415 C ILE A 28 34.940 29.715 16.668 1.00 15.50 C ATOM 416 O ILE A 28 35.628 30.681 16.996 1.00 22.44 O ATOM 417 CB ILE A 28 32.532 30.114 17.191 1.00 1.04 C ATOM 418 CG1 ILE A 28 31.137 30.354 16.611 1.00 50.51 C ATOM 419 CG2 ILE A 28 32.949 31.275 18.082 1.00 53.34 C ATOM 420 CD1 ILE A 28 31.030 31.629 15.804 1.00 51.24 C ATOM 0 H ILE A 28 32.303 28.348 15.443 1.00 2.33 H new ATOM 0 HA ILE A 28 33.564 30.800 15.425 1.00 32.25 H new ATOM 0 HB ILE A 28 32.501 29.209 17.798 1.00 1.04 H new ATOM 0 HG12 ILE A 28 30.865 29.509 15.978 1.00 50.51 H new ATOM 0 HG13 ILE A 28 30.414 30.388 17.426 1.00 50.51 H new ATOM 0 HG21 ILE A 28 32.216 31.405 18.878 1.00 53.34 H new ATOM 0 HG22 ILE A 28 33.925 31.066 18.519 1.00 53.34 H new ATOM 0 HG23 ILE A 28 33.005 32.187 17.488 1.00 53.34 H new ATOM 0 HD11 ILE A 28 30.014 31.735 15.424 1.00 51.24 H new ATOM 0 HD12 ILE A 28 31.271 32.482 16.438 1.00 51.24 H new ATOM 0 HD13 ILE A 28 31.728 31.590 14.968 1.00 51.24 H new ATOM 432 N GLY A 29 35.342 28.457 16.815 1.00 73.40 N ATOM 433 CA GLY A 29 36.642 28.155 17.383 1.00 25.11 C ATOM 434 C GLY A 29 37.732 28.086 16.332 1.00 64.31 C ATOM 435 O GLY A 29 38.913 28.253 16.640 1.00 32.45 O ATOM 0 H GLY A 29 34.790 27.641 16.551 1.00 73.40 H new ATOM 0 HA2 GLY A 29 36.899 28.917 18.119 1.00 25.11 H new ATOM 0 HA3 GLY A 29 36.592 27.204 17.913 1.00 25.11 H new ATOM 439 N ILE A 30 37.337 27.838 15.088 1.00 63.32 N ATOM 440 CA ILE A 30 38.290 27.746 13.988 1.00 11.23 C ATOM 441 C ILE A 30 38.454 29.092 13.290 1.00 25.02 C ATOM 442 O ILE A 30 39.361 29.274 12.477 1.00 15.42 O ATOM 443 CB ILE A 30 37.854 26.693 12.952 1.00 4.13 C ATOM 444 CG1 ILE A 30 37.474 25.386 13.651 1.00 61.14 C ATOM 445 CG2 ILE A 30 38.965 26.456 11.940 1.00 73.53 C ATOM 446 CD1 ILE A 30 36.964 24.322 12.704 1.00 34.25 C ATOM 0 H ILE A 30 36.364 27.697 14.816 1.00 63.32 H new ATOM 0 HA ILE A 30 39.244 27.445 14.421 1.00 11.23 H new ATOM 0 HB ILE A 30 36.979 27.066 12.421 1.00 4.13 H new ATOM 0 HG12 ILE A 30 38.344 25.001 14.183 1.00 61.14 H new ATOM 0 HG13 ILE A 30 36.709 25.592 14.399 1.00 61.14 H new ATOM 0 HG21 ILE A 30 38.643 25.709 11.214 1.00 73.53 H new ATOM 0 HG22 ILE A 30 39.193 27.389 11.424 1.00 73.53 H new ATOM 0 HG23 ILE A 30 39.857 26.099 12.456 1.00 73.53 H new ATOM 0 HD11 ILE A 30 36.714 23.423 13.267 1.00 34.25 H new ATOM 0 HD12 ILE A 30 36.075 24.688 12.191 1.00 34.25 H new ATOM 0 HD13 ILE A 30 37.736 24.087 11.971 1.00 34.25 H new ATOM 458 N SER A 31 37.573 30.032 13.615 1.00 40.53 N ATOM 459 CA SER A 31 37.619 31.362 13.017 1.00 21.04 C ATOM 460 C SER A 31 38.035 32.407 14.049 1.00 60.44 C ATOM 461 O SER A 31 38.140 33.594 13.739 1.00 75.53 O ATOM 462 CB SER A 31 36.256 31.726 12.427 1.00 54.40 C ATOM 463 OG SER A 31 36.327 31.849 11.017 1.00 13.20 O ATOM 0 H SER A 31 36.819 29.898 14.289 1.00 40.53 H new ATOM 0 HA SER A 31 38.361 31.349 12.218 1.00 21.04 H new ATOM 0 HB2 SER A 31 35.526 30.962 12.692 1.00 54.40 H new ATOM 0 HB3 SER A 31 35.908 32.664 12.860 1.00 54.40 H new ATOM 0 HG SER A 31 35.443 32.080 10.664 1.00 13.20 H new ATOM 469 N ASP A 32 38.271 31.956 15.276 1.00 70.03 N ATOM 470 CA ASP A 32 38.677 32.850 16.354 1.00 53.22 C ATOM 471 C ASP A 32 39.856 33.718 15.925 1.00 13.22 C ATOM 472 O ASP A 32 40.622 33.368 15.028 1.00 62.24 O ATOM 473 CB ASP A 32 39.047 32.045 17.601 1.00 54.52 C ATOM 474 CG ASP A 32 38.096 32.296 18.755 1.00 53.03 C ATOM 475 OD1 ASP A 32 36.880 32.427 18.503 1.00 33.31 O ATOM 476 OD2 ASP A 32 38.568 32.362 19.909 1.00 13.32 O ATOM 0 H ASP A 32 38.188 30.977 15.549 1.00 70.03 H new ATOM 0 HA ASP A 32 37.836 33.502 16.589 1.00 53.22 H new ATOM 0 HB2 ASP A 32 39.046 30.983 17.358 1.00 54.52 H new ATOM 0 HB3 ASP A 32 40.061 32.301 17.907 1.00 54.52 H new ATOM 481 N PRO A 33 40.005 34.879 16.580 1.00 3.12 N ATOM 482 CA PRO A 33 41.088 35.821 16.284 1.00 43.53 C ATOM 483 C PRO A 33 42.452 35.291 16.713 1.00 40.05 C ATOM 484 O PRO A 33 43.421 35.362 15.957 1.00 74.34 O ATOM 485 CB PRO A 33 40.715 37.060 17.102 1.00 32.01 C ATOM 486 CG PRO A 33 39.880 36.538 18.220 1.00 70.30 C ATOM 487 CD PRO A 33 39.129 35.361 17.661 1.00 21.22 C ATOM 0 HA PRO A 33 41.181 36.011 15.215 1.00 43.53 H new ATOM 0 HB2 PRO A 33 41.603 37.570 17.476 1.00 32.01 H new ATOM 0 HB3 PRO A 33 40.163 37.781 16.499 1.00 32.01 H new ATOM 0 HG2 PRO A 33 40.501 36.239 19.065 1.00 70.30 H new ATOM 0 HG3 PRO A 33 39.193 37.302 18.584 1.00 70.30 H new ATOM 0 HD2 PRO A 33 38.965 34.593 18.417 1.00 21.22 H new ATOM 0 HD3 PRO A 33 38.149 35.652 17.284 1.00 21.22 H new ATOM 495 N GLN A 34 42.519 34.760 17.929 1.00 25.01 N ATOM 496 CA GLN A 34 43.766 34.218 18.457 1.00 33.14 C ATOM 497 C GLN A 34 44.366 33.197 17.496 1.00 31.15 C ATOM 498 O GLN A 34 45.580 32.993 17.469 1.00 1.53 O ATOM 499 CB GLN A 34 43.527 33.572 19.823 1.00 32.51 C ATOM 500 CG GLN A 34 43.267 34.576 20.934 1.00 34.33 C ATOM 501 CD GLN A 34 43.588 34.022 22.308 1.00 5.14 C ATOM 502 OE1 GLN A 34 44.710 34.159 22.798 1.00 31.23 O ATOM 503 NE2 GLN A 34 42.604 33.393 22.939 1.00 72.42 N ATOM 0 H GLN A 34 41.726 34.693 18.567 1.00 25.01 H new ATOM 0 HA GLN A 34 44.472 35.041 18.570 1.00 33.14 H new ATOM 0 HB2 GLN A 34 42.677 32.894 19.751 1.00 32.51 H new ATOM 0 HB3 GLN A 34 44.395 32.968 20.087 1.00 32.51 H new ATOM 0 HG2 GLN A 34 43.865 35.470 20.758 1.00 34.33 H new ATOM 0 HG3 GLN A 34 42.221 34.882 20.905 1.00 34.33 H new ATOM 0 HE21 GLN A 34 41.690 33.302 22.496 1.00 72.42 H new ATOM 0 HE22 GLN A 34 42.762 33.000 23.867 1.00 72.42 H new ATOM 512 N HIS A 35 43.507 32.557 16.709 1.00 64.30 N ATOM 513 CA HIS A 35 43.953 31.556 15.746 1.00 43.33 C ATOM 514 C HIS A 35 45.069 32.110 14.864 1.00 12.03 C ATOM 515 O HIS A 35 46.108 31.474 14.689 1.00 60.22 O ATOM 516 CB HIS A 35 42.782 31.096 14.877 1.00 1.23 C ATOM 517 CG HIS A 35 42.754 29.617 14.645 1.00 74.12 C ATOM 518 ND1 HIS A 35 41.643 28.951 14.171 1.00 63.24 N ATOM 519 CD2 HIS A 35 43.709 28.674 14.823 1.00 54.35 C ATOM 520 CE1 HIS A 35 41.916 27.662 14.068 1.00 10.23 C ATOM 521 NE2 HIS A 35 43.163 27.468 14.457 1.00 2.14 N ATOM 0 H HIS A 35 42.499 32.713 16.719 1.00 64.30 H new ATOM 0 HA HIS A 35 44.342 30.702 16.301 1.00 43.33 H new ATOM 0 HB2 HIS A 35 41.848 31.399 15.350 1.00 1.23 H new ATOM 0 HB3 HIS A 35 42.832 31.606 13.915 1.00 1.23 H new ATOM 0 HD2 HIS A 35 44.713 28.839 15.185 1.00 54.35 H new ATOM 0 HE1 HIS A 35 41.235 26.897 13.724 1.00 10.23 H new ATOM 0 HE2 HIS A 35 43.643 26.568 14.482 1.00 2.14 H new ATOM 529 N ARG A 36 44.845 33.298 14.312 1.00 24.00 N ATOM 530 CA ARG A 36 45.831 33.936 13.447 1.00 33.03 C ATOM 531 C ARG A 36 47.155 34.128 14.181 1.00 13.02 C ATOM 532 O ARG A 36 48.213 34.217 13.559 1.00 3.50 O ATOM 533 CB ARG A 36 45.309 35.286 12.953 1.00 13.31 C ATOM 534 CG ARG A 36 45.331 36.374 14.015 1.00 32.51 C ATOM 535 CD ARG A 36 46.489 37.336 13.803 1.00 23.44 C ATOM 536 NE ARG A 36 46.090 38.513 13.037 1.00 11.03 N ATOM 537 CZ ARG A 36 45.298 39.467 13.515 1.00 71.43 C ATOM 538 NH1 ARG A 36 44.823 39.382 14.750 1.00 44.11 N ATOM 539 NH2 ARG A 36 44.979 40.508 12.756 1.00 25.23 N ATOM 0 H ARG A 36 43.990 33.838 14.448 1.00 24.00 H new ATOM 0 HA ARG A 36 46.002 33.284 12.590 1.00 33.03 H new ATOM 0 HB2 ARG A 36 45.909 35.609 12.102 1.00 13.31 H new ATOM 0 HB3 ARG A 36 44.287 35.161 12.594 1.00 13.31 H new ATOM 0 HG2 ARG A 36 44.391 36.925 13.993 1.00 32.51 H new ATOM 0 HG3 ARG A 36 45.411 35.919 15.002 1.00 32.51 H new ATOM 0 HD2 ARG A 36 46.882 37.649 14.770 1.00 23.44 H new ATOM 0 HD3 ARG A 36 47.297 36.822 13.282 1.00 23.44 H new ATOM 0 HE ARG A 36 46.438 38.608 12.083 1.00 11.03 H new ATOM 0 HH11 ARG A 36 45.065 38.583 15.336 1.00 44.11 H new ATOM 0 HH12 ARG A 36 44.215 40.116 15.114 1.00 44.11 H new ATOM 0 HH21 ARG A 36 45.342 40.576 11.805 1.00 25.23 H new ATOM 0 HH22 ARG A 36 44.371 41.240 13.124 1.00 25.23 H new ATOM 553 N ARG A 37 47.087 34.191 15.507 1.00 52.11 N ATOM 554 CA ARG A 37 48.279 34.374 16.325 1.00 4.42 C ATOM 555 C ARG A 37 48.979 33.041 16.573 1.00 42.14 C ATOM 556 O ARG A 37 50.204 32.982 16.687 1.00 34.21 O ATOM 557 CB ARG A 37 47.913 35.026 17.660 1.00 31.40 C ATOM 558 CG ARG A 37 48.180 36.521 17.702 1.00 40.34 C ATOM 559 CD ARG A 37 49.001 36.907 18.922 1.00 32.14 C ATOM 560 NE ARG A 37 49.417 38.306 18.882 1.00 3.12 N ATOM 561 CZ ARG A 37 49.998 38.930 19.901 1.00 32.44 C ATOM 562 NH1 ARG A 37 50.229 38.281 21.034 1.00 5.24 N ATOM 563 NH2 ARG A 37 50.348 40.204 19.788 1.00 2.43 N ATOM 0 H ARG A 37 46.219 34.118 16.037 1.00 52.11 H new ATOM 0 HA ARG A 37 48.962 35.028 15.784 1.00 4.42 H new ATOM 0 HB2 ARG A 37 46.857 34.848 17.864 1.00 31.40 H new ATOM 0 HB3 ARG A 37 48.477 34.542 18.457 1.00 31.40 H new ATOM 0 HG2 ARG A 37 48.707 36.823 16.797 1.00 40.34 H new ATOM 0 HG3 ARG A 37 47.233 37.060 17.714 1.00 40.34 H new ATOM 0 HD2 ARG A 37 48.416 36.729 19.824 1.00 32.14 H new ATOM 0 HD3 ARG A 37 49.882 36.268 18.983 1.00 32.14 H new ATOM 0 HE ARG A 37 49.253 38.833 18.025 1.00 3.12 H new ATOM 0 HH11 ARG A 37 49.961 37.301 21.124 1.00 5.24 H new ATOM 0 HH12 ARG A 37 50.675 38.762 21.815 1.00 5.24 H new ATOM 0 HH21 ARG A 37 50.171 40.706 18.918 1.00 2.43 H new ATOM 0 HH22 ARG A 37 50.794 40.682 20.571 1.00 2.43 H new ATOM 577 N LYS A 38 48.193 31.973 16.655 1.00 64.24 N ATOM 578 CA LYS A 38 48.736 30.640 16.888 1.00 72.43 C ATOM 579 C LYS A 38 49.203 30.006 15.581 1.00 14.01 C ATOM 580 O LYS A 38 50.032 29.095 15.582 1.00 1.43 O ATOM 581 CB LYS A 38 47.684 29.748 17.552 1.00 24.21 C ATOM 582 CG LYS A 38 47.873 29.599 19.052 1.00 62.11 C ATOM 583 CD LYS A 38 46.576 29.209 19.741 1.00 24.11 C ATOM 584 CE LYS A 38 45.651 30.405 19.905 1.00 31.33 C ATOM 585 NZ LYS A 38 44.566 30.135 20.889 1.00 12.30 N ATOM 0 H LYS A 38 47.178 32.005 16.564 1.00 64.24 H new ATOM 0 HA LYS A 38 49.595 30.736 17.552 1.00 72.43 H new ATOM 0 HB2 LYS A 38 46.694 30.162 17.358 1.00 24.21 H new ATOM 0 HB3 LYS A 38 47.713 28.761 17.091 1.00 24.21 H new ATOM 0 HG2 LYS A 38 48.633 28.843 19.251 1.00 62.11 H new ATOM 0 HG3 LYS A 38 48.240 30.537 19.469 1.00 62.11 H new ATOM 0 HD2 LYS A 38 46.073 28.435 19.161 1.00 24.11 H new ATOM 0 HD3 LYS A 38 46.797 28.781 20.719 1.00 24.11 H new ATOM 0 HE2 LYS A 38 46.229 31.270 20.230 1.00 31.33 H new ATOM 0 HE3 LYS A 38 45.212 30.660 18.940 1.00 31.33 H new ATOM 0 HZ1 LYS A 38 43.957 30.974 20.973 1.00 12.30 H new ATOM 0 HZ2 LYS A 38 43.998 29.326 20.566 1.00 12.30 H new ATOM 0 HZ3 LYS A 38 44.984 29.917 21.816 1.00 12.30 H new ATOM 599 N LEU A 39 48.667 30.494 14.468 1.00 75.22 N ATOM 600 CA LEU A 39 49.030 29.976 13.153 1.00 13.22 C ATOM 601 C LEU A 39 50.219 30.738 12.578 1.00 63.34 C ATOM 602 O LEU A 39 50.937 30.230 11.715 1.00 74.05 O ATOM 603 CB LEU A 39 47.838 30.072 12.199 1.00 62.13 C ATOM 604 CG LEU A 39 47.774 29.014 11.097 1.00 70.50 C ATOM 605 CD1 LEU A 39 46.684 27.997 11.397 1.00 74.44 C ATOM 606 CD2 LEU A 39 47.539 29.667 9.743 1.00 71.22 C ATOM 0 H LEU A 39 47.980 31.247 14.449 1.00 75.22 H new ATOM 0 HA LEU A 39 49.313 28.930 13.267 1.00 13.22 H new ATOM 0 HB2 LEU A 39 46.922 30.012 12.787 1.00 62.13 H new ATOM 0 HB3 LEU A 39 47.852 31.056 11.730 1.00 62.13 H new ATOM 0 HG LEU A 39 48.731 28.492 11.065 1.00 70.50 H new ATOM 0 HD11 LEU A 39 46.653 27.252 10.602 1.00 74.44 H new ATOM 0 HD12 LEU A 39 46.896 27.506 12.347 1.00 74.44 H new ATOM 0 HD13 LEU A 39 45.721 28.503 11.457 1.00 74.44 H new ATOM 0 HD21 LEU A 39 47.496 28.899 8.971 1.00 71.22 H new ATOM 0 HD22 LEU A 39 46.597 30.215 9.762 1.00 71.22 H new ATOM 0 HD23 LEU A 39 48.355 30.356 9.525 1.00 71.22 H new ATOM 618 N LEU A 40 50.425 31.957 13.062 1.00 14.51 N ATOM 619 CA LEU A 40 51.530 32.789 12.598 1.00 55.22 C ATOM 620 C LEU A 40 52.862 32.272 13.131 1.00 12.42 C ATOM 621 O LEU A 40 53.824 32.118 12.379 1.00 34.32 O ATOM 622 CB LEU A 40 51.320 34.240 13.035 1.00 4.11 C ATOM 623 CG LEU A 40 52.529 35.165 12.891 1.00 1.40 C ATOM 624 CD1 LEU A 40 52.885 35.355 11.425 1.00 73.35 C ATOM 625 CD2 LEU A 40 52.255 36.508 13.553 1.00 71.02 C ATOM 0 H LEU A 40 49.841 32.392 13.776 1.00 14.51 H new ATOM 0 HA LEU A 40 51.554 32.744 11.509 1.00 55.22 H new ATOM 0 HB2 LEU A 40 50.497 34.658 12.455 1.00 4.11 H new ATOM 0 HB3 LEU A 40 51.008 34.243 14.079 1.00 4.11 H new ATOM 0 HG LEU A 40 53.378 34.701 13.393 1.00 1.40 H new ATOM 0 HD11 LEU A 40 53.748 36.016 11.343 1.00 73.35 H new ATOM 0 HD12 LEU A 40 53.125 34.389 10.981 1.00 73.35 H new ATOM 0 HD13 LEU A 40 52.038 35.796 10.899 1.00 73.35 H new ATOM 0 HD21 LEU A 40 53.126 37.153 13.441 1.00 71.02 H new ATOM 0 HD22 LEU A 40 51.392 36.977 13.080 1.00 71.02 H new ATOM 0 HD23 LEU A 40 52.050 36.356 14.613 1.00 71.02 H new ATOM 637 N GLN A 41 52.909 32.006 14.432 1.00 31.54 N ATOM 638 CA GLN A 41 54.123 31.504 15.065 1.00 1.44 C ATOM 639 C GLN A 41 54.422 30.078 14.617 1.00 73.41 C ATOM 640 O GLN A 41 55.569 29.634 14.648 1.00 2.14 O ATOM 641 CB GLN A 41 53.988 31.555 16.588 1.00 12.22 C ATOM 642 CG GLN A 41 55.267 31.965 17.299 1.00 3.53 C ATOM 643 CD GLN A 41 55.093 32.067 18.802 1.00 61.32 C ATOM 644 OE1 GLN A 41 54.858 31.066 19.480 1.00 44.10 O ATOM 645 NE2 GLN A 41 55.208 33.279 19.331 1.00 53.21 N ATOM 0 H GLN A 41 52.121 32.130 15.068 1.00 31.54 H new ATOM 0 HA GLN A 41 54.952 32.142 14.759 1.00 1.44 H new ATOM 0 HB2 GLN A 41 53.196 32.256 16.851 1.00 12.22 H new ATOM 0 HB3 GLN A 41 53.679 30.574 16.950 1.00 12.22 H new ATOM 0 HG2 GLN A 41 56.050 31.240 17.076 1.00 3.53 H new ATOM 0 HG3 GLN A 41 55.602 32.926 16.910 1.00 3.53 H new ATOM 0 HE21 GLN A 41 55.403 34.081 18.731 1.00 53.21 H new ATOM 0 HE22 GLN A 41 55.101 33.409 20.337 1.00 53.21 H new ATOM 654 N ALA A 42 53.381 29.364 14.200 1.00 22.40 N ATOM 655 CA ALA A 42 53.533 27.988 13.744 1.00 74.44 C ATOM 656 C ALA A 42 53.905 27.937 12.266 1.00 52.33 C ATOM 657 O ALA A 42 54.588 27.016 11.819 1.00 2.41 O ATOM 658 CB ALA A 42 52.252 27.205 13.994 1.00 24.54 C ATOM 0 H ALA A 42 52.424 29.716 14.169 1.00 22.40 H new ATOM 0 HA ALA A 42 54.343 27.531 14.312 1.00 74.44 H new ATOM 0 HB1 ALA A 42 52.379 26.179 13.649 1.00 24.54 H new ATOM 0 HB2 ALA A 42 52.029 27.204 15.061 1.00 24.54 H new ATOM 0 HB3 ALA A 42 51.429 27.671 13.452 1.00 24.54 H new ATOM 664 N ALA A 43 53.450 28.933 11.511 1.00 22.45 N ATOM 665 CA ALA A 43 53.737 29.002 10.084 1.00 31.10 C ATOM 666 C ALA A 43 55.088 29.661 9.827 1.00 53.13 C ATOM 667 O ALA A 43 55.706 29.444 8.785 1.00 42.34 O ATOM 668 CB ALA A 43 52.632 29.757 9.360 1.00 43.41 C ATOM 0 H ALA A 43 52.881 29.702 11.865 1.00 22.45 H new ATOM 0 HA ALA A 43 53.780 27.984 9.697 1.00 31.10 H new ATOM 0 HB1 ALA A 43 52.859 29.801 8.295 1.00 43.41 H new ATOM 0 HB2 ALA A 43 51.683 29.242 9.508 1.00 43.41 H new ATOM 0 HB3 ALA A 43 52.562 30.769 9.758 1.00 43.41 H new ATOM 674 N ARG A 44 55.539 30.467 10.782 1.00 22.13 N ATOM 675 CA ARG A 44 56.816 31.159 10.658 1.00 42.25 C ATOM 676 C ARG A 44 57.978 30.172 10.722 1.00 42.33 C ATOM 677 O ARG A 44 58.982 30.379 10.041 1.00 10.05 O ATOM 678 CB ARG A 44 56.962 32.208 11.762 1.00 61.31 C ATOM 679 CG ARG A 44 56.307 33.538 11.429 1.00 13.10 C ATOM 680 CD ARG A 44 57.287 34.692 11.570 1.00 55.53 C ATOM 681 NE ARG A 44 56.810 35.899 10.900 1.00 42.55 N ATOM 682 CZ ARG A 44 56.847 36.072 9.583 1.00 74.01 C ATOM 683 NH1 ARG A 44 57.334 35.120 8.799 1.00 20.14 N ATOM 684 NH2 ARG A 44 56.394 37.199 9.047 1.00 22.44 N ATOM 0 H ARG A 44 55.039 30.657 11.650 1.00 22.13 H new ATOM 0 HA ARG A 44 56.838 31.657 9.689 1.00 42.25 H new ATOM 0 HB2 ARG A 44 56.526 31.818 12.682 1.00 61.31 H new ATOM 0 HB3 ARG A 44 58.022 32.373 11.957 1.00 61.31 H new ATOM 0 HG2 ARG A 44 55.921 33.510 10.410 1.00 13.10 H new ATOM 0 HG3 ARG A 44 55.455 33.700 12.089 1.00 13.10 H new ATOM 0 HD2 ARG A 44 57.448 34.904 12.627 1.00 55.53 H new ATOM 0 HD3 ARG A 44 58.251 34.402 11.152 1.00 55.53 H new ATOM 0 HE ARG A 44 56.428 36.650 11.474 1.00 42.55 H new ATOM 0 HH11 ARG A 44 57.682 34.252 9.206 1.00 20.14 H new ATOM 0 HH12 ARG A 44 57.361 35.256 7.788 1.00 20.14 H new ATOM 0 HH21 ARG A 44 56.017 37.933 9.646 1.00 22.44 H new ATOM 0 HH22 ARG A 44 56.423 37.331 8.036 1.00 22.44 H new HETATM 698 N NH2 A 45 57.819 29.134 11.529 1.00 64.52 N TER 701 NH2 A 45