USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 hydrogens (0 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 1 ALA N :NH3+ -110:sc= 0.0436 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -84:sc= 1.22 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.989 25.026 15.700 1.00 0.00 N ATOM 2 CA ALA A 1 23.713 25.773 15.794 1.00 0.00 C ATOM 3 C ALA A 1 23.529 26.401 17.183 1.00 0.00 C ATOM 4 O ALA A 1 24.061 25.896 18.177 1.00 0.00 O ATOM 5 CB ALA A 1 22.511 24.903 15.409 1.00 0.00 C ATOM 0 H1 ALA A 1 25.643 25.534 15.071 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.413 24.942 16.646 1.00 0.00 H new ATOM 0 H3 ALA A 1 24.808 24.076 15.316 1.00 0.00 H new ATOM 0 HA ALA A 1 23.765 26.586 15.070 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.596 25.490 15.492 1.00 0.00 H new ATOM 0 HB2 ALA A 1 22.628 24.555 14.383 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.454 24.045 16.079 1.00 0.00 H new ATOM 13 N PHE A 2 22.808 27.530 17.234 1.00 0.00 N ATOM 14 CA PHE A 2 22.702 28.434 18.396 1.00 0.00 C ATOM 15 C PHE A 2 22.111 27.823 19.684 1.00 0.00 C ATOM 16 O PHE A 2 21.357 26.844 19.628 1.00 0.00 O ATOM 17 CB PHE A 2 21.899 29.688 18.008 1.00 0.00 C ATOM 18 CG PHE A 2 22.273 30.360 16.697 1.00 0.00 C ATOM 19 CD1 PHE A 2 23.620 30.538 16.328 1.00 0.00 C ATOM 20 CD2 PHE A 2 21.257 30.807 15.833 1.00 0.00 C ATOM 21 CE1 PHE A 2 23.941 31.133 15.094 1.00 0.00 C ATOM 22 CE2 PHE A 2 21.579 31.417 14.609 1.00 0.00 C ATOM 23 CZ PHE A 2 22.922 31.578 14.234 1.00 0.00 C ATOM 0 H PHE A 2 22.260 27.854 16.437 1.00 0.00 H new ATOM 0 HA PHE A 2 23.735 28.674 18.650 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.844 29.416 17.962 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.005 30.421 18.808 1.00 0.00 H new ATOM 0 HD1 PHE A 2 24.408 30.217 16.993 1.00 0.00 H new ATOM 0 HD2 PHE A 2 20.222 30.680 16.113 1.00 0.00 H new ATOM 0 HE1 PHE A 2 24.976 31.248 14.806 1.00 0.00 H new ATOM 0 HE2 PHE A 2 20.792 31.763 13.955 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.171 32.041 13.291 1.00 0.00 H new ATOM 33 N CYS A 3 22.452 28.433 20.826 1.00 0.00 N ATOM 34 CA CYS A 3 22.135 27.989 22.190 1.00 0.00 C ATOM 35 C CYS A 3 20.628 27.838 22.530 1.00 0.00 C ATOM 36 O CYS A 3 19.744 28.355 21.835 1.00 0.00 O ATOM 37 CB CYS A 3 22.791 28.994 23.156 1.00 0.00 C ATOM 38 SG CYS A 3 21.901 30.567 23.311 1.00 0.00 S ATOM 0 H CYS A 3 22.988 29.301 20.823 1.00 0.00 H new ATOM 0 HA CYS A 3 22.524 26.976 22.287 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.869 28.535 24.142 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.807 29.196 22.817 1.00 0.00 H new ATOM 43 N ASN A 4 20.350 27.192 23.668 1.00 0.00 N ATOM 44 CA ASN A 4 19.035 27.128 24.319 1.00 0.00 C ATOM 45 C ASN A 4 18.932 28.271 25.351 1.00 0.00 C ATOM 46 O ASN A 4 19.293 28.110 26.520 1.00 0.00 O ATOM 47 CB ASN A 4 18.855 25.721 24.927 1.00 0.00 C ATOM 48 CG ASN A 4 18.545 24.679 23.865 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.391 24.284 23.075 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.318 24.230 23.760 1.00 0.00 N ATOM 0 H ASN A 4 21.065 26.678 24.183 1.00 0.00 H new ATOM 0 HA ASN A 4 18.220 27.274 23.610 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.763 25.437 25.460 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.049 25.743 25.660 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.081 23.561 23.027 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.601 24.549 24.411 1.00 0.00 H new ATOM 57 N LEU A 5 18.490 29.453 24.909 1.00 0.00 N ATOM 58 CA LEU A 5 18.525 30.684 25.703 1.00 0.00 C ATOM 59 C LEU A 5 17.573 30.642 26.910 1.00 0.00 C ATOM 60 O LEU A 5 17.957 31.101 27.985 1.00 0.00 O ATOM 61 CB LEU A 5 18.232 31.867 24.761 1.00 0.00 C ATOM 62 CG LEU A 5 18.238 33.252 25.438 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.577 33.574 26.112 1.00 0.00 C ATOM 64 CD2 LEU A 5 17.966 34.333 24.393 1.00 0.00 C ATOM 0 H LEU A 5 18.093 29.582 23.978 1.00 0.00 H new ATOM 0 HA LEU A 5 19.516 30.802 26.141 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.972 31.867 23.960 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.259 31.710 24.296 1.00 0.00 H new ATOM 0 HG LEU A 5 17.463 33.231 26.204 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.525 34.561 26.572 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.788 32.827 26.877 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.372 33.563 25.366 1.00 0.00 H new ATOM 0 HD21 LEU A 5 17.970 35.312 24.872 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.740 34.301 23.626 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.993 34.158 23.934 1.00 0.00 H new ATOM 76 N ARG A 6 16.371 30.065 26.786 1.00 0.00 N ATOM 77 CA ARG A 6 15.432 29.957 27.918 1.00 0.00 C ATOM 78 C ARG A 6 15.967 29.051 29.035 1.00 0.00 C ATOM 79 O ARG A 6 15.922 29.449 30.198 1.00 0.00 O ATOM 80 CB ARG A 6 14.041 29.549 27.411 1.00 0.00 C ATOM 81 CG ARG A 6 12.983 29.567 28.530 1.00 0.00 C ATOM 82 CD ARG A 6 11.562 29.456 27.967 1.00 0.00 C ATOM 83 NE ARG A 6 11.375 28.210 27.205 1.00 0.00 N ATOM 84 CZ ARG A 6 10.609 28.016 26.152 1.00 0.00 C ATOM 85 NH1 ARG A 6 9.763 28.900 25.710 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 10.725 26.887 25.522 1.00 0.00 N ATOM 0 H ARG A 6 16.023 29.665 25.915 1.00 0.00 H new ATOM 0 HA ARG A 6 15.332 30.938 28.382 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.735 30.226 26.613 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.093 28.550 26.979 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.167 28.742 29.219 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.076 30.489 29.104 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.842 29.494 28.785 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.358 30.311 27.323 1.00 0.00 H new ATOM 0 HE ARG A 6 11.902 27.400 27.532 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.669 29.798 26.185 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.194 28.695 24.888 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.392 26.188 25.847 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.149 26.699 24.702 1.00 0.00 H new ATOM 100 N ARG A 7 16.567 27.896 28.714 1.00 0.00 N ATOM 101 CA ARG A 7 17.278 27.040 29.693 1.00 0.00 C ATOM 102 C ARG A 7 18.367 27.813 30.440 1.00 0.00 C ATOM 103 O ARG A 7 18.509 27.686 31.659 1.00 0.00 O ATOM 104 CB ARG A 7 17.869 25.831 28.949 1.00 0.00 C ATOM 105 CG ARG A 7 18.712 24.908 29.853 1.00 0.00 C ATOM 106 CD ARG A 7 19.132 23.631 29.116 1.00 0.00 C ATOM 107 NE ARG A 7 17.958 22.832 28.724 1.00 0.00 N ATOM 108 CZ ARG A 7 17.831 22.112 27.628 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.826 21.833 26.840 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.669 21.658 27.274 1.00 0.00 N ATOM 0 H ARG A 7 16.577 27.522 27.765 1.00 0.00 H new ATOM 0 HA ARG A 7 16.569 26.699 30.448 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.057 25.253 28.508 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.489 26.187 28.127 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.599 25.442 30.193 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.138 24.645 30.742 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.710 23.893 28.229 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.783 23.036 29.756 1.00 0.00 H new ATOM 0 HE ARG A 7 17.165 22.837 29.365 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.761 22.176 27.058 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.672 21.271 26.003 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.848 21.858 27.845 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.576 21.101 26.425 1.00 0.00 H new ATOM 124 N CYS A 8 19.112 28.641 29.715 1.00 0.00 N ATOM 125 CA CYS A 8 20.131 29.509 30.286 1.00 0.00 C ATOM 126 C CYS A 8 19.515 30.561 31.226 1.00 0.00 C ATOM 127 O CYS A 8 19.916 30.647 32.381 1.00 0.00 O ATOM 128 CB CYS A 8 20.911 30.121 29.128 1.00 0.00 C ATOM 129 SG CYS A 8 22.365 31.097 29.545 1.00 0.00 S ATOM 0 H CYS A 8 19.023 28.728 28.703 1.00 0.00 H new ATOM 0 HA CYS A 8 20.816 28.941 30.916 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.224 29.313 28.466 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.230 30.754 28.559 1.00 0.00 H new ATOM 134 N GLU A 9 18.480 31.294 30.806 1.00 0.00 N ATOM 135 CA GLU A 9 17.805 32.278 31.663 1.00 0.00 C ATOM 136 C GLU A 9 17.191 31.671 32.939 1.00 0.00 C ATOM 137 O GLU A 9 17.345 32.261 34.011 1.00 0.00 O ATOM 138 CB GLU A 9 16.725 33.029 30.868 1.00 0.00 C ATOM 139 CG GLU A 9 17.306 34.090 29.920 1.00 0.00 C ATOM 140 CD GLU A 9 16.386 35.313 29.836 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.795 36.412 30.280 1.00 0.00 O ATOM 142 OE2 GLU A 9 15.233 35.202 29.360 1.00 0.00 O1- ATOM 0 H GLU A 9 18.087 31.224 29.868 1.00 0.00 H new ATOM 0 HA GLU A 9 18.579 32.972 31.991 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.143 32.312 30.289 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.037 33.509 31.564 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.292 34.395 30.270 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.439 33.662 28.927 1.00 0.00 H new ATOM 149 N LEU A 10 16.542 30.503 32.870 1.00 0.00 N ATOM 150 CA LEU A 10 15.987 29.826 34.054 1.00 0.00 C ATOM 151 C LEU A 10 17.085 29.387 35.023 1.00 0.00 C ATOM 152 O LEU A 10 17.012 29.684 36.218 1.00 0.00 O ATOM 153 CB LEU A 10 15.145 28.605 33.638 1.00 0.00 C ATOM 154 CG LEU A 10 13.903 28.974 32.818 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.252 27.717 32.241 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.861 29.734 33.642 1.00 0.00 C ATOM 0 H LEU A 10 16.386 30.000 31.997 1.00 0.00 H new ATOM 0 HA LEU A 10 15.349 30.547 34.566 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.767 27.925 33.056 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.834 28.065 34.533 1.00 0.00 H new ATOM 0 HG LEU A 10 14.245 29.627 32.015 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.372 27.996 31.662 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.963 27.203 31.595 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.956 27.055 33.054 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.002 29.971 33.014 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.538 29.116 34.480 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.299 30.657 34.020 1.00 0.00 H new ATOM 168 N SER A 11 18.117 28.722 34.502 1.00 0.00 N ATOM 169 CA SER A 11 19.240 28.244 35.327 1.00 0.00 C ATOM 170 C SER A 11 20.088 29.392 35.908 1.00 0.00 C ATOM 171 O SER A 11 20.538 29.277 37.050 1.00 0.00 O ATOM 172 CB SER A 11 20.085 27.205 34.577 1.00 0.00 C ATOM 173 OG SER A 11 20.647 27.695 33.372 1.00 0.00 O ATOM 0 H SER A 11 18.203 28.499 33.510 1.00 0.00 H new ATOM 0 HA SER A 11 18.805 27.740 36.190 1.00 0.00 H new ATOM 0 HB2 SER A 11 20.888 26.862 35.230 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.464 26.338 34.352 1.00 0.00 H new ATOM 0 HG SER A 11 19.992 27.612 32.648 1.00 0.00 H new ATOM 179 N CYS A 12 20.234 30.526 35.206 1.00 0.00 N ATOM 180 CA CYS A 12 20.844 31.745 35.754 1.00 0.00 C ATOM 181 C CYS A 12 19.941 32.479 36.765 1.00 0.00 C ATOM 182 O CYS A 12 20.457 33.061 37.721 1.00 0.00 O ATOM 183 CB CYS A 12 21.228 32.692 34.617 1.00 0.00 C ATOM 184 SG CYS A 12 22.446 32.044 33.456 1.00 0.00 S ATOM 0 H CYS A 12 19.930 30.623 34.237 1.00 0.00 H new ATOM 0 HA CYS A 12 21.733 31.430 36.300 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.326 32.954 34.064 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.616 33.614 35.049 1.00 0.00 H new ATOM 189 N ARG A 13 18.603 32.388 36.653 1.00 0.00 N ATOM 190 CA ARG A 13 17.676 33.057 37.590 1.00 0.00 C ATOM 191 C ARG A 13 17.856 32.541 39.017 1.00 0.00 C ATOM 192 O ARG A 13 17.898 33.358 39.933 1.00 0.00 O ATOM 193 CB ARG A 13 16.226 32.872 37.125 1.00 0.00 C ATOM 194 CG ARG A 13 15.239 33.748 37.916 1.00 0.00 C ATOM 195 CD ARG A 13 13.803 33.292 37.661 1.00 0.00 C ATOM 196 NE ARG A 13 13.555 31.989 38.299 1.00 0.00 N ATOM 197 CZ ARG A 13 12.512 31.204 38.145 1.00 0.00 C ATOM 198 NH1 ARG A 13 11.565 31.419 37.282 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 12.409 30.149 38.887 1.00 0.00 N ATOM 0 H ARG A 13 18.136 31.855 35.919 1.00 0.00 H new ATOM 0 HA ARG A 13 17.910 34.122 37.594 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.154 33.115 36.065 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.944 31.825 37.232 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.463 33.689 38.981 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.354 34.792 37.624 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.105 34.033 38.051 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.624 33.218 36.588 1.00 0.00 H new ATOM 0 HE ARG A 13 14.278 31.656 38.936 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.605 32.237 36.674 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.781 30.770 37.213 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.130 29.938 39.577 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.607 29.528 38.782 1.00 0.00 H new ATOM 213 N SER A 14 18.088 31.234 39.193 1.00 0.00 N ATOM 214 CA SER A 14 18.424 30.633 40.494 1.00 0.00 C ATOM 215 C SER A 14 19.655 31.283 41.133 1.00 0.00 C ATOM 216 O SER A 14 19.706 31.437 42.353 1.00 0.00 O ATOM 217 CB SER A 14 18.676 29.126 40.343 1.00 0.00 C ATOM 218 OG SER A 14 17.523 28.481 39.831 1.00 0.00 O ATOM 0 H SER A 14 18.048 30.557 38.431 1.00 0.00 H new ATOM 0 HA SER A 14 17.569 30.805 41.147 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.521 28.957 39.676 1.00 0.00 H new ATOM 0 HB3 SER A 14 18.942 28.697 41.309 1.00 0.00 H new ATOM 0 HG SER A 14 17.699 27.521 39.738 1.00 0.00 H new ATOM 224 N LEU A 15 20.620 31.726 40.319 1.00 0.00 N ATOM 225 CA LEU A 15 21.867 32.368 40.756 1.00 0.00 C ATOM 226 C LEU A 15 21.705 33.880 40.999 1.00 0.00 C ATOM 227 O LEU A 15 22.562 34.484 41.647 1.00 0.00 O ATOM 228 CB LEU A 15 22.981 32.095 39.725 1.00 0.00 C ATOM 229 CG LEU A 15 23.123 30.642 39.228 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.313 30.525 38.279 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.310 29.655 40.373 1.00 0.00 C ATOM 0 H LEU A 15 20.553 31.645 39.304 1.00 0.00 H new ATOM 0 HA LEU A 15 22.142 31.931 41.716 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.808 32.735 38.860 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.932 32.400 40.162 1.00 0.00 H new ATOM 0 HG LEU A 15 22.196 30.393 38.711 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.404 29.495 37.934 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.161 31.182 37.423 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.225 30.814 38.801 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.405 28.646 39.972 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.211 29.910 40.930 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.447 29.701 41.038 1.00 0.00 H new ATOM 243 N GLY A 16 20.602 34.494 40.551 1.00 0.00 N ATOM 244 CA GLY A 16 20.282 35.908 40.792 1.00 0.00 C ATOM 245 C GLY A 16 20.635 36.876 39.656 1.00 0.00 C ATOM 246 O GLY A 16 20.860 38.056 39.935 1.00 0.00 O ATOM 0 H GLY A 16 19.892 34.012 39.999 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.214 35.990 40.995 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.803 36.230 41.693 1.00 0.00 H new ATOM 250 N LEU A 17 20.747 36.400 38.407 1.00 0.00 N ATOM 251 CA LEU A 17 21.122 37.213 37.238 1.00 0.00 C ATOM 252 C LEU A 17 20.612 36.633 35.895 1.00 0.00 C ATOM 253 O LEU A 17 19.972 35.575 35.851 1.00 0.00 O ATOM 254 CB LEU A 17 22.646 37.485 37.277 1.00 0.00 C ATOM 255 CG LEU A 17 23.605 36.355 36.856 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.051 36.814 37.055 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.440 35.071 37.666 1.00 0.00 C ATOM 0 H LEU A 17 20.577 35.421 38.176 1.00 0.00 H new ATOM 0 HA LEU A 17 20.610 38.173 37.299 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.846 38.345 36.638 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.905 37.778 38.295 1.00 0.00 H new ATOM 0 HG LEU A 17 23.366 36.140 35.815 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.730 36.015 36.757 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.240 37.697 36.445 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.214 37.057 38.105 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.149 34.323 37.311 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.628 35.279 38.719 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.424 34.694 37.547 1.00 0.00 H new ATOM 269 N LEU A 18 20.845 37.359 34.795 1.00 0.00 N ATOM 270 CA LEU A 18 20.441 36.989 33.433 1.00 0.00 C ATOM 271 C LEU A 18 21.334 35.915 32.803 1.00 0.00 C ATOM 272 O LEU A 18 22.415 35.611 33.299 1.00 0.00 O ATOM 273 CB LEU A 18 20.473 38.234 32.533 1.00 0.00 C ATOM 274 CG LEU A 18 19.446 39.305 32.909 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.804 40.569 32.147 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.022 38.894 32.544 1.00 0.00 C ATOM 0 H LEU A 18 21.337 38.252 34.830 1.00 0.00 H new ATOM 0 HA LEU A 18 19.436 36.576 33.512 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.470 38.672 32.573 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.301 37.928 31.501 1.00 0.00 H new ATOM 0 HG LEU A 18 19.475 39.454 33.988 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.090 41.356 32.392 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.808 40.890 32.426 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.771 40.370 31.076 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.330 39.686 32.830 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.956 38.726 31.469 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.762 37.976 33.072 1.00 0.00 H new ATOM 288 N GLY A 19 20.887 35.394 31.660 1.00 0.00 N ATOM 289 CA GLY A 19 21.667 34.555 30.749 1.00 0.00 C ATOM 290 C GLY A 19 21.727 35.185 29.353 1.00 0.00 C ATOM 291 O GLY A 19 20.696 35.655 28.858 1.00 0.00 O ATOM 0 H GLY A 19 19.935 35.551 31.330 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.677 34.426 31.139 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.220 33.563 30.687 1.00 0.00 H new ATOM 295 N LYS A 20 22.918 35.219 28.736 1.00 0.00 N ATOM 296 CA LYS A 20 23.156 35.644 27.340 1.00 0.00 C ATOM 297 C LYS A 20 23.889 34.594 26.502 1.00 0.00 C ATOM 298 O LYS A 20 24.857 33.974 26.949 1.00 0.00 O ATOM 299 CB LYS A 20 23.925 36.975 27.282 1.00 0.00 C ATOM 300 CG LYS A 20 23.201 38.139 27.960 1.00 0.00 C ATOM 301 CD LYS A 20 21.890 38.522 27.270 1.00 0.00 C ATOM 302 CE LYS A 20 21.136 39.421 28.237 1.00 0.00 C ATOM 303 NZ LYS A 20 19.810 39.789 27.699 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.777 34.941 29.210 1.00 0.00 H new ATOM 0 HA LYS A 20 22.165 35.775 26.905 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.899 36.842 27.753 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.108 37.232 26.239 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.994 37.874 28.997 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.861 39.007 27.978 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.084 39.040 26.331 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.305 37.634 27.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.015 38.911 29.193 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.717 40.323 28.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.317 40.403 28.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.929 40.296 26.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.249 38.928 27.540 1.00 0.00 H new ATOM 317 N CYS A 21 23.411 34.418 25.274 1.00 0.00 N ATOM 318 CA CYS A 21 23.935 33.489 24.276 1.00 0.00 C ATOM 319 C CYS A 21 25.299 33.974 23.757 1.00 0.00 C ATOM 320 O CYS A 21 25.434 35.126 23.339 1.00 0.00 O ATOM 321 CB CYS A 21 22.902 33.398 23.144 1.00 0.00 C ATOM 322 SG CYS A 21 22.900 31.896 22.135 1.00 0.00 S ATOM 0 H CYS A 21 22.608 34.945 24.930 1.00 0.00 H new ATOM 0 HA CYS A 21 24.095 32.502 24.709 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.911 33.510 23.583 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.054 34.249 22.480 1.00 0.00 H new ATOM 327 N ILE A 22 26.319 33.117 23.792 1.00 0.00 N ATOM 328 CA ILE A 22 27.673 33.384 23.261 1.00 0.00 C ATOM 329 C ILE A 22 27.785 33.020 21.779 1.00 0.00 C ATOM 330 O ILE A 22 28.500 33.641 20.991 1.00 0.00 O ATOM 331 CB ILE A 22 28.734 32.660 24.130 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.645 33.159 25.592 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.156 32.866 23.574 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.539 32.405 26.584 1.00 0.00 C ATOM 0 H ILE A 22 26.232 32.187 24.201 1.00 0.00 H new ATOM 0 HA ILE A 22 27.865 34.455 23.320 1.00 0.00 H new ATOM 0 HB ILE A 22 28.524 31.591 24.103 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.909 34.216 25.617 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.610 33.081 25.925 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.874 32.345 24.208 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.211 32.469 22.560 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.390 33.930 23.560 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.410 32.824 27.582 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.262 31.351 26.595 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.582 32.503 26.282 1.00 0.00 H new ATOM 346 N GLY A 23 27.008 32.011 21.432 1.00 0.00 N ATOM 347 CA GLY A 23 26.889 31.372 20.121 1.00 0.00 C ATOM 348 C GLY A 23 26.127 30.051 20.223 1.00 0.00 C ATOM 349 O GLY A 23 24.904 30.035 20.350 1.00 0.00 O ATOM 0 H GLY A 23 26.388 31.575 22.114 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.374 32.041 19.432 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.882 31.192 19.708 1.00 0.00 H new ATOM 353 N GLU A 24 26.845 28.928 20.193 1.00 0.00 N ATOM 354 CA GLU A 24 26.261 27.603 20.473 1.00 0.00 C ATOM 355 C GLU A 24 25.987 27.379 21.972 1.00 0.00 C ATOM 356 O GLU A 24 25.162 26.548 22.339 1.00 0.00 O ATOM 357 CB GLU A 24 27.183 26.509 19.919 1.00 0.00 C ATOM 358 CG GLU A 24 28.454 26.275 20.754 1.00 0.00 C ATOM 359 CD GLU A 24 29.456 25.325 20.092 1.00 0.00 C ATOM 360 OE1 GLU A 24 30.598 25.220 20.601 1.00 0.00 O ATOM 361 OE2 GLU A 24 29.118 24.672 19.074 1.00 0.00 O1- ATOM 0 H GLU A 24 27.841 28.904 19.976 1.00 0.00 H new ATOM 0 HA GLU A 24 25.293 27.556 19.974 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.624 25.575 19.858 1.00 0.00 H new ATOM 0 HB3 GLU A 24 27.473 26.774 18.902 1.00 0.00 H new ATOM 0 HG2 GLU A 24 28.940 27.233 20.936 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.171 25.871 21.726 1.00 0.00 H new ATOM 368 N GLU A 25 26.675 28.124 22.835 1.00 0.00 N ATOM 369 CA GLU A 25 26.597 28.064 24.297 1.00 0.00 C ATOM 370 C GLU A 25 26.071 29.390 24.874 1.00 0.00 C ATOM 371 O GLU A 25 25.991 30.402 24.175 1.00 0.00 O ATOM 372 CB GLU A 25 27.996 27.726 24.850 1.00 0.00 C ATOM 373 CG GLU A 25 28.285 26.212 24.920 1.00 0.00 C ATOM 374 CD GLU A 25 28.010 25.557 26.287 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.504 26.222 27.227 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.317 24.351 26.448 1.00 0.00 O1- ATOM 0 H GLU A 25 27.341 28.827 22.516 1.00 0.00 H new ATOM 0 HA GLU A 25 25.894 27.287 24.597 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.750 28.202 24.223 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.095 28.153 25.848 1.00 0.00 H new ATOM 0 HG2 GLU A 25 27.682 25.707 24.165 1.00 0.00 H new ATOM 0 HG3 GLU A 25 29.330 26.045 24.658 1.00 0.00 H new ATOM 383 N CYS A 26 25.707 29.397 26.158 1.00 0.00 N ATOM 384 CA CYS A 26 25.193 30.562 26.886 1.00 0.00 C ATOM 385 C CYS A 26 25.784 30.639 28.307 1.00 0.00 C ATOM 386 O CYS A 26 26.140 29.605 28.882 1.00 0.00 O ATOM 387 CB CYS A 26 23.661 30.473 26.869 1.00 0.00 C ATOM 388 SG CYS A 26 22.764 31.811 27.695 1.00 0.00 S ATOM 0 H CYS A 26 25.764 28.562 26.741 1.00 0.00 H new ATOM 0 HA CYS A 26 25.499 31.491 26.406 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.333 30.433 25.830 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.369 29.530 27.332 1.00 0.00 H new ATOM 393 N ALA A 27 25.892 31.840 28.886 1.00 0.00 N ATOM 394 CA ALA A 27 26.462 32.050 30.222 1.00 0.00 C ATOM 395 C ALA A 27 25.763 33.173 31.011 1.00 0.00 C ATOM 396 O ALA A 27 25.167 34.086 30.430 1.00 0.00 O ATOM 397 CB ALA A 27 27.968 32.313 30.091 1.00 0.00 C ATOM 0 H ALA A 27 25.583 32.702 28.436 1.00 0.00 H new ATOM 0 HA ALA A 27 26.295 31.142 30.802 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.397 32.470 31.081 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.447 31.455 29.619 1.00 0.00 H new ATOM 0 HB3 ALA A 27 28.130 33.201 29.480 1.00 0.00 H new ATOM 403 N CYS A 28 25.841 33.094 32.344 1.00 0.00 N ATOM 404 CA CYS A 28 25.175 34.030 33.244 1.00 0.00 C ATOM 405 C CYS A 28 25.926 35.363 33.398 1.00 0.00 C ATOM 406 O CYS A 28 27.148 35.379 33.578 1.00 0.00 O ATOM 407 CB CYS A 28 24.923 33.374 34.607 1.00 0.00 C ATOM 408 SG CYS A 28 24.115 31.752 34.571 1.00 0.00 S ATOM 0 H CYS A 28 26.374 32.371 32.828 1.00 0.00 H new ATOM 0 HA CYS A 28 24.217 34.278 32.787 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.879 33.270 35.120 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.311 34.049 35.205 1.00 0.00 H new ATOM 413 N VAL A 29 25.180 36.471 33.390 1.00 0.00 N ATOM 414 CA VAL A 29 25.684 37.861 33.441 1.00 0.00 C ATOM 415 C VAL A 29 24.695 38.818 34.144 1.00 0.00 C ATOM 416 O VAL A 29 23.497 38.523 34.180 1.00 0.00 O ATOM 417 CB VAL A 29 26.005 38.404 32.029 1.00 0.00 C ATOM 418 CG1 VAL A 29 27.152 37.650 31.344 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.792 38.385 31.091 1.00 0.00 C ATOM 0 H VAL A 29 24.162 36.430 33.346 1.00 0.00 H new ATOM 0 HA VAL A 29 26.603 37.824 34.026 1.00 0.00 H new ATOM 0 HB VAL A 29 26.308 39.436 32.204 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.330 38.077 30.357 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.056 37.738 31.946 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.886 36.598 31.241 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.080 38.778 30.116 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.435 37.361 30.979 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.998 39.002 31.511 1.00 0.00 H new ATOM 429 N PRO A 30 25.143 39.961 34.704 1.00 0.00 N ATOM 430 CA PRO A 30 24.278 40.935 35.385 1.00 0.00 C ATOM 431 C PRO A 30 23.208 41.596 34.497 1.00 0.00 C ATOM 432 O PRO A 30 23.248 41.515 33.264 1.00 0.00 O ATOM 433 CB PRO A 30 25.223 41.995 35.967 1.00 0.00 C ATOM 434 CG PRO A 30 26.531 41.236 36.143 1.00 0.00 C ATOM 435 CD PRO A 30 26.535 40.330 34.919 1.00 0.00 C ATOM 0 HA PRO A 30 23.695 40.411 36.142 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.338 42.845 35.294 1.00 0.00 H new ATOM 0 HB3 PRO A 30 24.854 42.387 36.915 1.00 0.00 H new ATOM 0 HG2 PRO A 30 27.392 41.904 36.159 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.551 40.667 37.072 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.943 40.846 34.050 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.154 39.448 35.085 1.00 0.00 H new ATOM 443 N TYR A 31 22.268 42.300 35.143 1.00 0.00 N ATOM 444 CA TYR A 31 21.210 43.126 34.531 1.00 0.00 C ATOM 445 C TYR A 31 21.757 44.417 33.930 1.00 0.00 C ATOM 446 O TYR A 31 22.182 45.303 34.701 1.00 0.00 O ATOM 447 CB TYR A 31 20.118 43.427 35.571 1.00 0.00 C ATOM 448 CG TYR A 31 19.353 42.206 36.038 1.00 0.00 C ATOM 449 CD1 TYR A 31 19.713 41.543 37.227 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.270 41.730 35.276 1.00 0.00 C ATOM 451 CE1 TYR A 31 19.021 40.382 37.628 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.565 40.581 35.681 1.00 0.00 C ATOM 453 CZ TYR A 31 17.954 39.886 36.847 1.00 0.00 C ATOM 454 OH TYR A 31 17.315 38.746 37.216 1.00 0.00 O ATOM 455 OXT TYR A 31 21.805 44.533 32.686 1.00 0.00 O1- ATOM 0 H TYR A 31 22.220 42.311 36.162 1.00 0.00 H new ATOM 0 HA TYR A 31 20.778 42.557 33.708 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.577 43.907 36.435 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.414 44.142 35.146 1.00 0.00 H new ATOM 0 HD1 TYR A 31 20.521 41.925 37.833 1.00 0.00 H new ATOM 0 HD2 TYR A 31 17.978 42.249 34.375 1.00 0.00 H new ATOM 0 HE1 TYR A 31 19.308 39.870 38.535 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.725 40.230 35.099 1.00 0.00 H new ATOM 0 HH TYR A 31 16.605 38.545 36.571 1.00 0.00 H new TER 465 TYR A 31