USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 220 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 Set 1.1: A 448 TYR OH : rot -88:sc= 0.504 USER MOD Set 1.2: A 450 ASN :FLIP amide:sc= 0.465 F(o=0,f=0.97) USER MOD Single : A 436 THR OG1 : rot 95:sc= 0.0106 USER MOD Single : A 439 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 440 THR OG1 : rot 32:sc= 0.405 USER MOD Single : A 444 LYS NZ :NH3+ 166:sc= 0.762 (180deg=0.236) USER MOD Single : A 445 THR OG1 : rot 180:sc= 0 USER MOD Single : A 446 TYR OH : rot 0:sc= -0.835 USER MOD Single : A 447 TYR OH : rot 180:sc= 0 USER MOD Single : A 449 ASN : amide:sc= 1.13 K(o=1.1,f=-13!) USER MOD Single : A 452 THR OG1 : rot -170:sc= -0.193 USER MOD Single : A 455 SER OG : rot -114:sc= 0.767 USER MOD Single : A 456 THR OG1 : rot -130:sc= -3.15! USER MOD Single : A 459 LYS NZ :NH3+ -131:sc= -1.63 (180deg=-4.15!) USER MOD Single : A 461 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 435 0.109 6.972 -1.353 1.00 15.00 N ATOM 28 CA TRP A 435 0.345 5.578 -1.001 1.00 15.00 C ATOM 29 C TRP A 435 0.876 4.851 -2.222 1.00 15.00 C ATOM 30 O TRP A 435 0.321 4.974 -3.315 1.00 15.00 O ATOM 31 CB TRP A 435 -0.948 4.893 -0.518 1.00 15.00 C ATOM 32 CG TRP A 435 -1.513 5.476 0.742 1.00 15.00 C ATOM 33 CD1 TRP A 435 -2.534 6.375 0.840 1.00 15.00 C ATOM 34 CD2 TRP A 435 -1.086 5.204 2.083 1.00 15.00 C ATOM 35 NE1 TRP A 435 -2.757 6.691 2.157 1.00 15.00 N ATOM 36 CE2 TRP A 435 -1.878 5.987 2.941 1.00 15.00 C ATOM 37 CE3 TRP A 435 -0.105 4.381 2.643 1.00 15.00 C ATOM 38 CZ2 TRP A 435 -1.712 5.974 4.326 1.00 15.00 C ATOM 39 CZ3 TRP A 435 0.059 4.375 4.016 1.00 15.00 C ATOM 40 CH2 TRP A 435 -0.739 5.166 4.844 1.00 15.00 C ATOM 0 HA TRP A 435 1.068 5.541 -0.187 1.00 15.00 H new ATOM 0 HB2 TRP A 435 -1.699 4.960 -1.306 1.00 15.00 H new ATOM 0 HB3 TRP A 435 -0.748 3.834 -0.358 1.00 15.00 H new ATOM 0 HD1 TRP A 435 -3.086 6.779 0.004 1.00 15.00 H new ATOM 0 HE1 TRP A 435 -3.463 7.344 2.498 1.00 15.00 H new ATOM 0 HE3 TRP A 435 0.515 3.760 2.014 1.00 15.00 H new ATOM 0 HZ2 TRP A 435 -2.332 6.582 4.968 1.00 15.00 H new ATOM 0 HZ3 TRP A 435 0.819 3.746 4.456 1.00 15.00 H new ATOM 0 HH2 TRP A 435 -0.585 5.139 5.913 1.00 15.00 H new ATOM 51 N THR A 436 1.936 4.082 -2.042 1.00 15.00 N ATOM 52 CA THR A 436 2.512 3.354 -3.149 1.00 15.00 C ATOM 53 C THR A 436 1.859 2.001 -3.259 1.00 15.00 C ATOM 54 O THR A 436 2.208 1.067 -2.529 1.00 15.00 O ATOM 55 CB THR A 436 4.034 3.156 -3.001 1.00 15.00 C ATOM 56 OG1 THR A 436 4.694 4.428 -2.930 1.00 15.00 O ATOM 57 CG2 THR A 436 4.594 2.332 -4.166 1.00 15.00 C ATOM 0 H THR A 436 2.408 3.949 -1.148 1.00 15.00 H new ATOM 0 HA THR A 436 2.336 3.948 -4.046 1.00 15.00 H new ATOM 0 HB THR A 436 4.219 2.609 -2.077 1.00 15.00 H new ATOM 0 HG1 THR A 436 4.822 4.678 -1.991 1.00 15.00 H new ATOM 0 HG21 THR A 436 5.669 2.206 -4.039 1.00 15.00 H new ATOM 0 HG22 THR A 436 4.114 1.354 -4.184 1.00 15.00 H new ATOM 0 HG23 THR A 436 4.398 2.850 -5.105 1.00 15.00 H new ATOM 65 N GLU A 437 0.889 1.928 -4.157 1.00 15.00 N ATOM 66 CA GLU A 437 0.251 0.682 -4.492 1.00 15.00 C ATOM 67 C GLU A 437 1.032 0.069 -5.634 1.00 15.00 C ATOM 68 O GLU A 437 0.844 0.418 -6.800 1.00 15.00 O ATOM 69 CB GLU A 437 -1.221 0.910 -4.877 1.00 15.00 C ATOM 70 CG GLU A 437 -2.036 -0.365 -5.065 1.00 15.00 C ATOM 71 CD GLU A 437 -2.012 -0.900 -6.486 1.00 15.00 C ATOM 72 OE1 GLU A 437 -1.081 -1.647 -6.830 1.00 15.00 O1- ATOM 73 OE2 GLU A 437 -2.937 -0.576 -7.263 1.00 15.00 O ATOM 0 H GLU A 437 0.529 2.734 -4.668 1.00 15.00 H new ATOM 0 HA GLU A 437 0.248 0.007 -3.636 1.00 15.00 H new ATOM 0 HB2 GLU A 437 -1.694 1.517 -4.105 1.00 15.00 H new ATOM 0 HB3 GLU A 437 -1.255 1.486 -5.801 1.00 15.00 H new ATOM 0 HG2 GLU A 437 -1.655 -1.132 -4.391 1.00 15.00 H new ATOM 0 HG3 GLU A 437 -3.069 -0.171 -4.776 1.00 15.00 H new ATOM 80 N ARG A 438 1.993 -0.757 -5.275 1.00 15.00 N ATOM 81 CA ARG A 438 2.826 -1.405 -6.255 1.00 15.00 C ATOM 82 C ARG A 438 2.396 -2.852 -6.359 1.00 15.00 C ATOM 83 O ARG A 438 2.620 -3.654 -5.445 1.00 15.00 O ATOM 84 CB ARG A 438 4.301 -1.269 -5.873 1.00 15.00 C ATOM 85 CG ARG A 438 5.272 -1.591 -6.997 1.00 15.00 C ATOM 86 CD ARG A 438 6.684 -1.164 -6.630 1.00 15.00 C ATOM 87 NE ARG A 438 7.651 -1.447 -7.690 1.00 15.00 N ATOM 88 CZ ARG A 438 8.818 -2.062 -7.487 1.00 15.00 C ATOM 89 NH1 ARG A 438 9.116 -2.541 -6.286 1.00 15.00 N1+ ATOM 90 NH2 ARG A 438 9.675 -2.221 -8.486 1.00 15.00 N ATOM 0 H ARG A 438 2.213 -0.993 -4.308 1.00 15.00 H new ATOM 0 HA ARG A 438 2.711 -0.932 -7.230 1.00 15.00 H new ATOM 0 HB2 ARG A 438 4.483 -0.250 -5.532 1.00 15.00 H new ATOM 0 HB3 ARG A 438 4.508 -1.928 -5.030 1.00 15.00 H new ATOM 0 HG2 ARG A 438 5.253 -2.661 -7.204 1.00 15.00 H new ATOM 0 HG3 ARG A 438 4.960 -1.084 -7.910 1.00 15.00 H new ATOM 0 HD2 ARG A 438 6.692 -0.096 -6.412 1.00 15.00 H new ATOM 0 HD3 ARG A 438 6.989 -1.677 -5.718 1.00 15.00 H new ATOM 0 HE ARG A 438 7.420 -1.157 -8.640 1.00 15.00 H new ATOM 0 HH11 ARG A 438 8.453 -2.439 -5.517 1.00 15.00 H new ATOM 0 HH12 ARG A 438 10.008 -3.011 -6.131 1.00 15.00 H new ATOM 0 HH21 ARG A 438 9.444 -1.872 -9.416 1.00 15.00 H new ATOM 0 HH22 ARG A 438 10.565 -2.692 -8.324 1.00 15.00 H new ATOM 104 N LYS A 439 1.718 -3.157 -7.447 1.00 15.00 N ATOM 105 CA LYS A 439 1.086 -4.444 -7.618 1.00 15.00 C ATOM 106 C LYS A 439 2.036 -5.423 -8.281 1.00 15.00 C ATOM 107 O LYS A 439 2.264 -5.371 -9.491 1.00 15.00 O ATOM 108 CB LYS A 439 -0.189 -4.275 -8.445 1.00 15.00 C ATOM 109 CG LYS A 439 -1.186 -5.414 -8.314 1.00 15.00 C ATOM 110 CD LYS A 439 -2.541 -5.005 -8.869 1.00 15.00 C ATOM 111 CE LYS A 439 -3.047 -3.745 -8.185 1.00 15.00 C ATOM 112 NZ LYS A 439 -4.306 -3.238 -8.787 1.00 15.00 N1+ ATOM 0 H LYS A 439 1.591 -2.520 -8.234 1.00 15.00 H new ATOM 0 HA LYS A 439 0.824 -4.849 -6.641 1.00 15.00 H new ATOM 0 HB2 LYS A 439 -0.678 -3.347 -8.149 1.00 15.00 H new ATOM 0 HB3 LYS A 439 0.086 -4.170 -9.494 1.00 15.00 H new ATOM 0 HG2 LYS A 439 -0.818 -6.290 -8.848 1.00 15.00 H new ATOM 0 HG3 LYS A 439 -1.287 -5.698 -7.266 1.00 15.00 H new ATOM 0 HD2 LYS A 439 -2.463 -4.835 -9.943 1.00 15.00 H new ATOM 0 HD3 LYS A 439 -3.257 -5.814 -8.726 1.00 15.00 H new ATOM 0 HE2 LYS A 439 -3.211 -3.950 -7.127 1.00 15.00 H new ATOM 0 HE3 LYS A 439 -2.282 -2.971 -8.245 1.00 15.00 H new ATOM 0 HZ1 LYS A 439 -4.609 -2.379 -8.286 1.00 15.00 H new ATOM 0 HZ2 LYS A 439 -4.146 -3.015 -9.790 1.00 15.00 H new ATOM 0 HZ3 LYS A 439 -5.046 -3.964 -8.707 1.00 15.00 H new ATOM 126 N THR A 440 2.616 -6.287 -7.475 1.00 15.00 N ATOM 127 CA THR A 440 3.487 -7.325 -7.994 1.00 15.00 C ATOM 128 C THR A 440 2.695 -8.583 -8.326 1.00 15.00 C ATOM 129 O THR A 440 1.854 -9.033 -7.541 1.00 15.00 O ATOM 130 CB THR A 440 4.609 -7.662 -6.996 1.00 15.00 C ATOM 131 OG1 THR A 440 4.097 -7.651 -5.656 1.00 15.00 O ATOM 132 CG2 THR A 440 5.760 -6.674 -7.121 1.00 15.00 C ATOM 0 H THR A 440 2.502 -6.293 -6.461 1.00 15.00 H new ATOM 0 HA THR A 440 3.941 -6.943 -8.908 1.00 15.00 H new ATOM 0 HB THR A 440 4.984 -8.659 -7.228 1.00 15.00 H new ATOM 0 HG1 THR A 440 3.160 -7.939 -5.661 1.00 15.00 H new ATOM 0 HG21 THR A 440 6.541 -6.933 -6.406 1.00 15.00 H new ATOM 0 HG22 THR A 440 6.166 -6.714 -8.132 1.00 15.00 H new ATOM 0 HG23 THR A 440 5.399 -5.666 -6.915 1.00 15.00 H new ATOM 140 N ALA A 441 2.993 -9.158 -9.489 1.00 15.00 N ATOM 141 CA ALA A 441 2.221 -10.267 -10.041 1.00 15.00 C ATOM 142 C ALA A 441 2.510 -11.586 -9.331 1.00 15.00 C ATOM 143 O ALA A 441 2.147 -12.655 -9.816 1.00 15.00 O ATOM 144 CB ALA A 441 2.492 -10.401 -11.533 1.00 15.00 C ATOM 0 H ALA A 441 3.776 -8.868 -10.074 1.00 15.00 H new ATOM 0 HA ALA A 441 1.167 -10.040 -9.880 1.00 15.00 H new ATOM 0 HB1 ALA A 441 1.911 -11.231 -11.935 1.00 15.00 H new ATOM 0 HB2 ALA A 441 2.206 -9.479 -12.039 1.00 15.00 H new ATOM 0 HB3 ALA A 441 3.553 -10.589 -11.695 1.00 15.00 H new ATOM 150 N ASP A 442 3.146 -11.508 -8.172 1.00 15.00 N ATOM 151 CA ASP A 442 3.380 -12.689 -7.350 1.00 15.00 C ATOM 152 C ASP A 442 2.138 -12.964 -6.500 1.00 15.00 C ATOM 153 O ASP A 442 2.109 -13.874 -5.669 1.00 15.00 O ATOM 154 CB ASP A 442 4.614 -12.481 -6.465 1.00 15.00 C ATOM 155 CG ASP A 442 5.082 -13.759 -5.793 1.00 15.00 C ATOM 156 OD1 ASP A 442 5.629 -14.639 -6.492 1.00 15.00 O ATOM 157 OD2 ASP A 442 4.925 -13.880 -4.561 1.00 15.00 O1- ATOM 0 H ASP A 442 3.510 -10.640 -7.778 1.00 15.00 H new ATOM 0 HA ASP A 442 3.568 -13.551 -7.990 1.00 15.00 H new ATOM 0 HB2 ASP A 442 5.425 -12.077 -7.071 1.00 15.00 H new ATOM 0 HB3 ASP A 442 4.386 -11.738 -5.701 1.00 15.00 H new ATOM 162 N GLY A 443 1.104 -12.162 -6.730 1.00 15.00 N ATOM 163 CA GLY A 443 -0.149 -12.334 -6.025 1.00 15.00 C ATOM 164 C GLY A 443 -0.193 -11.535 -4.744 1.00 15.00 C ATOM 165 O GLY A 443 -0.775 -11.975 -3.752 1.00 15.00 O ATOM 0 H GLY A 443 1.114 -11.391 -7.398 1.00 15.00 H new ATOM 0 HA2 GLY A 443 -0.973 -12.029 -6.671 1.00 15.00 H new ATOM 0 HA3 GLY A 443 -0.295 -13.390 -5.799 1.00 15.00 H new ATOM 169 N LYS A 444 0.436 -10.366 -4.753 1.00 15.00 N ATOM 170 CA LYS A 444 0.477 -9.519 -3.572 1.00 15.00 C ATOM 171 C LYS A 444 0.555 -8.040 -3.952 1.00 15.00 C ATOM 172 O LYS A 444 1.406 -7.632 -4.754 1.00 15.00 O ATOM 173 CB LYS A 444 1.664 -9.907 -2.679 1.00 15.00 C ATOM 174 CG LYS A 444 3.024 -9.727 -3.340 1.00 15.00 C ATOM 175 CD LYS A 444 4.162 -10.092 -2.402 1.00 15.00 C ATOM 176 CE LYS A 444 4.757 -11.447 -2.738 1.00 15.00 C ATOM 177 NZ LYS A 444 3.777 -12.554 -2.586 1.00 15.00 N1+ ATOM 0 H LYS A 444 0.923 -9.985 -5.564 1.00 15.00 H new ATOM 0 HA LYS A 444 -0.448 -9.672 -3.015 1.00 15.00 H new ATOM 0 HB2 LYS A 444 1.632 -9.307 -1.769 1.00 15.00 H new ATOM 0 HB3 LYS A 444 1.553 -10.949 -2.378 1.00 15.00 H new ATOM 0 HG2 LYS A 444 3.078 -10.347 -4.235 1.00 15.00 H new ATOM 0 HG3 LYS A 444 3.137 -8.692 -3.662 1.00 15.00 H new ATOM 0 HD2 LYS A 444 4.939 -9.330 -2.459 1.00 15.00 H new ATOM 0 HD3 LYS A 444 3.798 -10.100 -1.375 1.00 15.00 H new ATOM 0 HE2 LYS A 444 5.128 -11.433 -3.763 1.00 15.00 H new ATOM 0 HE3 LYS A 444 5.614 -11.634 -2.091 1.00 15.00 H new ATOM 0 HZ1 LYS A 444 4.147 -13.411 -3.045 1.00 15.00 H new ATOM 0 HZ2 LYS A 444 3.621 -12.743 -1.575 1.00 15.00 H new ATOM 0 HZ3 LYS A 444 2.877 -12.284 -3.031 1.00 15.00 H new ATOM 191 N THR A 445 -0.339 -7.249 -3.383 1.00 15.00 N ATOM 192 CA THR A 445 -0.277 -5.803 -3.514 1.00 15.00 C ATOM 193 C THR A 445 0.245 -5.206 -2.221 1.00 15.00 C ATOM 194 O THR A 445 -0.246 -5.543 -1.142 1.00 15.00 O ATOM 195 CB THR A 445 -1.658 -5.185 -3.800 1.00 15.00 C ATOM 196 OG1 THR A 445 -2.410 -6.032 -4.679 1.00 15.00 O ATOM 197 CG2 THR A 445 -1.503 -3.816 -4.433 1.00 15.00 C ATOM 0 H THR A 445 -1.121 -7.587 -2.822 1.00 15.00 H new ATOM 0 HA THR A 445 0.383 -5.581 -4.353 1.00 15.00 H new ATOM 0 HB THR A 445 -2.190 -5.085 -2.854 1.00 15.00 H new ATOM 0 HG1 THR A 445 -3.286 -5.629 -4.851 1.00 15.00 H new ATOM 0 HG21 THR A 445 -2.488 -3.392 -4.629 1.00 15.00 H new ATOM 0 HG22 THR A 445 -0.955 -3.162 -3.755 1.00 15.00 H new ATOM 0 HG23 THR A 445 -0.955 -3.909 -5.370 1.00 15.00 H new ATOM 205 N TYR A 446 1.236 -4.342 -2.313 1.00 15.00 N ATOM 206 CA TYR A 446 1.744 -3.691 -1.123 1.00 15.00 C ATOM 207 C TYR A 446 1.639 -2.196 -1.230 1.00 15.00 C ATOM 208 O TYR A 446 1.983 -1.610 -2.256 1.00 15.00 O ATOM 209 CB TYR A 446 3.185 -4.090 -0.831 1.00 15.00 C ATOM 210 CG TYR A 446 4.152 -3.992 -1.992 1.00 15.00 C ATOM 211 CD1 TYR A 446 4.347 -5.074 -2.838 1.00 15.00 C ATOM 212 CD2 TYR A 446 4.901 -2.841 -2.215 1.00 15.00 C ATOM 213 CE1 TYR A 446 5.251 -5.017 -3.873 1.00 15.00 C ATOM 214 CE2 TYR A 446 5.815 -2.780 -3.250 1.00 15.00 C ATOM 215 CZ TYR A 446 5.984 -3.873 -4.076 1.00 15.00 C ATOM 216 OH TYR A 446 6.896 -3.822 -5.102 1.00 15.00 O ATOM 0 H TYR A 446 1.699 -4.078 -3.183 1.00 15.00 H new ATOM 0 HA TYR A 446 1.122 -4.027 -0.293 1.00 15.00 H new ATOM 0 HB2 TYR A 446 3.557 -3.463 -0.021 1.00 15.00 H new ATOM 0 HB3 TYR A 446 3.189 -5.117 -0.467 1.00 15.00 H new ATOM 0 HD1 TYR A 446 3.778 -5.978 -2.681 1.00 15.00 H new ATOM 0 HD2 TYR A 446 4.767 -1.984 -1.571 1.00 15.00 H new ATOM 0 HE1 TYR A 446 5.384 -5.869 -4.524 1.00 15.00 H new ATOM 0 HE2 TYR A 446 6.394 -1.882 -3.412 1.00 15.00 H new ATOM 0 HH TYR A 446 6.896 -4.676 -5.582 1.00 15.00 H new ATOM 226 N TYR A 447 1.165 -1.584 -0.162 1.00 15.00 N ATOM 227 CA TYR A 447 1.081 -0.146 -0.095 1.00 15.00 C ATOM 228 C TYR A 447 2.130 0.391 0.879 1.00 15.00 C ATOM 229 O TYR A 447 1.886 0.458 2.085 1.00 15.00 O ATOM 230 CB TYR A 447 -0.319 0.295 0.353 1.00 15.00 C ATOM 231 CG TYR A 447 -1.471 -0.182 -0.519 1.00 15.00 C ATOM 232 CD1 TYR A 447 -1.772 -1.540 -0.665 1.00 15.00 C ATOM 233 CD2 TYR A 447 -2.280 0.736 -1.174 1.00 15.00 C ATOM 234 CE1 TYR A 447 -2.838 -1.955 -1.441 1.00 15.00 C ATOM 235 CE2 TYR A 447 -3.350 0.325 -1.943 1.00 15.00 C ATOM 236 CZ TYR A 447 -3.622 -1.019 -2.074 1.00 15.00 C ATOM 237 OH TYR A 447 -4.692 -1.430 -2.838 1.00 15.00 O ATOM 0 H TYR A 447 0.832 -2.067 0.672 1.00 15.00 H new ATOM 0 HA TYR A 447 1.270 0.258 -1.089 1.00 15.00 H new ATOM 0 HB2 TYR A 447 -0.485 -0.062 1.369 1.00 15.00 H new ATOM 0 HB3 TYR A 447 -0.342 1.384 0.390 1.00 15.00 H new ATOM 0 HD1 TYR A 447 -1.162 -2.276 -0.163 1.00 15.00 H new ATOM 0 HD2 TYR A 447 -2.069 1.791 -1.080 1.00 15.00 H new ATOM 0 HE1 TYR A 447 -3.054 -3.008 -1.550 1.00 15.00 H new ATOM 0 HE2 TYR A 447 -3.972 1.055 -2.440 1.00 15.00 H new ATOM 0 HH TYR A 447 -5.144 -0.647 -3.216 1.00 15.00 H new ATOM 247 N TYR A 448 3.323 0.679 0.367 1.00 15.00 N ATOM 248 CA TYR A 448 4.349 1.388 1.148 1.00 15.00 C ATOM 249 C TYR A 448 4.242 2.901 0.994 1.00 15.00 C ATOM 250 O TYR A 448 4.178 3.435 -0.113 1.00 15.00 O ATOM 251 CB TYR A 448 5.750 0.901 0.749 1.00 15.00 C ATOM 252 CG TYR A 448 6.896 1.774 1.241 1.00 15.00 C ATOM 253 CD1 TYR A 448 7.095 2.037 2.598 1.00 15.00 C ATOM 254 CD2 TYR A 448 7.792 2.327 0.333 1.00 15.00 C ATOM 255 CE1 TYR A 448 8.153 2.828 3.026 1.00 15.00 C ATOM 256 CE2 TYR A 448 8.844 3.114 0.754 1.00 15.00 C ATOM 257 CZ TYR A 448 9.021 3.361 2.098 1.00 15.00 C ATOM 258 OH TYR A 448 10.076 4.141 2.513 1.00 15.00 O ATOM 0 H TYR A 448 3.609 0.436 -0.581 1.00 15.00 H new ATOM 0 HA TYR A 448 4.178 1.160 2.200 1.00 15.00 H new ATOM 0 HB2 TYR A 448 5.891 -0.109 1.134 1.00 15.00 H new ATOM 0 HB3 TYR A 448 5.801 0.838 -0.338 1.00 15.00 H new ATOM 0 HD1 TYR A 448 6.416 1.619 3.326 1.00 15.00 H new ATOM 0 HD2 TYR A 448 7.662 2.137 -0.722 1.00 15.00 H new ATOM 0 HE1 TYR A 448 8.295 3.024 4.079 1.00 15.00 H new ATOM 0 HE2 TYR A 448 9.527 3.536 0.032 1.00 15.00 H new ATOM 0 HH TYR A 448 9.788 5.076 2.574 1.00 15.00 H new ATOM 268 N ASN A 449 4.231 3.578 2.135 1.00 15.00 N ATOM 269 CA ASN A 449 4.176 5.033 2.196 1.00 15.00 C ATOM 270 C ASN A 449 5.097 5.514 3.312 1.00 15.00 C ATOM 271 O ASN A 449 5.250 4.833 4.337 1.00 15.00 O ATOM 272 CB ASN A 449 2.738 5.483 2.478 1.00 15.00 C ATOM 273 CG ASN A 449 2.492 6.979 2.318 1.00 15.00 C ATOM 274 OD1 ASN A 449 3.394 7.801 2.455 1.00 15.00 O ATOM 275 ND2 ASN A 449 1.243 7.342 2.054 1.00 15.00 N ATOM 0 H ASN A 449 4.260 3.130 3.051 1.00 15.00 H new ATOM 0 HA ASN A 449 4.498 5.457 1.245 1.00 15.00 H new ATOM 0 HB2 ASN A 449 2.066 4.945 1.809 1.00 15.00 H new ATOM 0 HB3 ASN A 449 2.474 5.193 3.495 1.00 15.00 H new ATOM 0 HD21 ASN A 449 1.008 8.330 1.959 1.00 15.00 H new ATOM 0 HD22 ASN A 449 0.518 6.633 1.946 1.00 15.00 H new ATOM 282 N ASN A 450 5.654 6.703 3.137 1.00 15.00 N ATOM 283 CA ASN A 450 6.595 7.274 4.087 1.00 15.00 C ATOM 284 C ASN A 450 5.833 8.032 5.161 1.00 15.00 C ATOM 285 O ASN A 450 6.418 8.596 6.080 1.00 15.00 O ATOM 286 CB ASN A 450 7.581 8.203 3.375 1.00 15.00 C ATOM 287 CG ASN A 450 8.471 7.463 2.392 1.00 15.00 C ATOM 288 OD1 ASN A 450 9.651 7.066 2.840 1.00 15.00 O flip ATOM 289 ND2 ASN A 450 8.108 7.271 1.229 1.00 15.00 N flip ATOM 0 H ASN A 450 5.466 7.299 2.331 1.00 15.00 H new ATOM 0 HA ASN A 450 7.164 6.469 4.552 1.00 15.00 H new ATOM 0 HB2 ASN A 450 7.027 8.979 2.846 1.00 15.00 H new ATOM 0 HB3 ASN A 450 8.203 8.705 4.117 1.00 15.00 H new ATOM 0 HD21 ASN A 450 7.190 7.592 0.922 1.00 15.00 H new ATOM 0 HD22 ASN A 450 8.726 6.791 0.575 1.00 15.00 H new ATOM 296 N ARG A 451 4.513 8.054 5.021 1.00 15.00 N ATOM 297 CA ARG A 451 3.644 8.574 6.072 1.00 15.00 C ATOM 298 C ARG A 451 3.689 7.681 7.302 1.00 15.00 C ATOM 299 O ARG A 451 3.509 8.144 8.427 1.00 15.00 O ATOM 300 CB ARG A 451 2.206 8.737 5.586 1.00 15.00 C ATOM 301 CG ARG A 451 1.928 10.107 4.986 1.00 15.00 C ATOM 302 CD ARG A 451 0.490 10.227 4.519 1.00 15.00 C ATOM 303 NE ARG A 451 -0.461 9.820 5.550 1.00 15.00 N ATOM 304 CZ ARG A 451 -1.653 9.288 5.284 1.00 15.00 C ATOM 305 NH1 ARG A 451 -2.043 9.128 4.028 1.00 15.00 N1+ ATOM 306 NH2 ARG A 451 -2.451 8.901 6.272 1.00 15.00 N ATOM 0 H ARG A 451 4.021 7.719 4.193 1.00 15.00 H new ATOM 0 HA ARG A 451 4.018 9.561 6.343 1.00 15.00 H new ATOM 0 HB2 ARG A 451 1.992 7.971 4.841 1.00 15.00 H new ATOM 0 HB3 ARG A 451 1.526 8.568 6.421 1.00 15.00 H new ATOM 0 HG2 ARG A 451 2.137 10.879 5.727 1.00 15.00 H new ATOM 0 HG3 ARG A 451 2.600 10.281 4.146 1.00 15.00 H new ATOM 0 HD2 ARG A 451 0.289 11.258 4.229 1.00 15.00 H new ATOM 0 HD3 ARG A 451 0.346 9.612 3.631 1.00 15.00 H new ATOM 0 HE ARG A 451 -0.198 9.950 6.527 1.00 15.00 H new ATOM 0 HH11 ARG A 451 -1.430 9.412 3.264 1.00 15.00 H new ATOM 0 HH12 ARG A 451 -2.956 8.721 3.825 1.00 15.00 H new ATOM 0 HH21 ARG A 451 -2.153 9.010 7.241 1.00 15.00 H new ATOM 0 HH22 ARG A 451 -3.363 8.494 6.062 1.00 15.00 H new ATOM 320 N THR A 452 3.884 6.395 7.076 1.00 15.00 N ATOM 321 CA THR A 452 4.001 5.440 8.161 1.00 15.00 C ATOM 322 C THR A 452 5.350 4.719 8.140 1.00 15.00 C ATOM 323 O THR A 452 5.754 4.116 9.133 1.00 15.00 O ATOM 324 CB THR A 452 2.865 4.406 8.075 1.00 15.00 C ATOM 325 OG1 THR A 452 2.741 3.936 6.724 1.00 15.00 O ATOM 326 CG2 THR A 452 1.543 5.009 8.529 1.00 15.00 C ATOM 0 H THR A 452 3.965 5.987 6.145 1.00 15.00 H new ATOM 0 HA THR A 452 3.929 5.995 9.097 1.00 15.00 H new ATOM 0 HB THR A 452 3.108 3.573 8.735 1.00 15.00 H new ATOM 0 HG1 THR A 452 1.924 3.402 6.637 1.00 15.00 H new ATOM 0 HG21 THR A 452 0.757 4.257 8.458 1.00 15.00 H new ATOM 0 HG22 THR A 452 1.632 5.345 9.562 1.00 15.00 H new ATOM 0 HG23 THR A 452 1.292 5.857 7.892 1.00 15.00 H new ATOM 334 N LEU A 453 6.043 4.805 7.000 1.00 15.00 N ATOM 335 CA LEU A 453 7.216 3.966 6.731 1.00 15.00 C ATOM 336 C LEU A 453 6.823 2.502 6.754 1.00 15.00 C ATOM 337 O LEU A 453 7.644 1.618 7.009 1.00 15.00 O ATOM 338 CB LEU A 453 8.365 4.232 7.712 1.00 15.00 C ATOM 339 CG LEU A 453 9.353 5.311 7.273 1.00 15.00 C ATOM 340 CD1 LEU A 453 10.097 4.856 6.027 1.00 15.00 C ATOM 341 CD2 LEU A 453 8.633 6.609 6.989 1.00 15.00 C ATOM 0 H LEU A 453 5.811 5.450 6.245 1.00 15.00 H new ATOM 0 HA LEU A 453 7.583 4.227 5.738 1.00 15.00 H new ATOM 0 HB2 LEU A 453 7.942 4.518 8.675 1.00 15.00 H new ATOM 0 HB3 LEU A 453 8.912 3.302 7.868 1.00 15.00 H new ATOM 0 HG LEU A 453 10.065 5.476 8.082 1.00 15.00 H new ATOM 0 HD11 LEU A 453 10.800 5.630 5.720 1.00 15.00 H new ATOM 0 HD12 LEU A 453 10.642 3.937 6.244 1.00 15.00 H new ATOM 0 HD13 LEU A 453 9.384 4.674 5.223 1.00 15.00 H new ATOM 0 HD21 LEU A 453 9.354 7.365 6.678 1.00 15.00 H new ATOM 0 HD22 LEU A 453 7.904 6.454 6.194 1.00 15.00 H new ATOM 0 HD23 LEU A 453 8.121 6.946 7.890 1.00 15.00 H new ATOM 353 N GLU A 454 5.576 2.252 6.402 1.00 15.00 N ATOM 354 CA GLU A 454 5.021 0.917 6.492 1.00 15.00 C ATOM 355 C GLU A 454 4.542 0.433 5.142 1.00 15.00 C ATOM 356 O GLU A 454 3.854 1.152 4.414 1.00 15.00 O ATOM 357 CB GLU A 454 3.850 0.874 7.472 1.00 15.00 C ATOM 358 CG GLU A 454 4.223 1.204 8.904 1.00 15.00 C ATOM 359 CD GLU A 454 3.057 1.021 9.849 1.00 15.00 C ATOM 360 OE1 GLU A 454 2.824 -0.120 10.304 1.00 15.00 O1- ATOM 361 OE2 GLU A 454 2.361 2.014 10.135 1.00 15.00 O ATOM 0 H GLU A 454 4.928 2.958 6.051 1.00 15.00 H new ATOM 0 HA GLU A 454 5.818 0.264 6.849 1.00 15.00 H new ATOM 0 HB2 GLU A 454 3.085 1.575 7.137 1.00 15.00 H new ATOM 0 HB3 GLU A 454 3.405 -0.121 7.445 1.00 15.00 H new ATOM 0 HG2 GLU A 454 5.049 0.567 9.220 1.00 15.00 H new ATOM 0 HG3 GLU A 454 4.576 2.234 8.959 1.00 15.00 H new ATOM 368 N SER A 455 4.907 -0.787 4.815 1.00 15.00 N ATOM 369 CA SER A 455 4.318 -1.471 3.696 1.00 15.00 C ATOM 370 C SER A 455 3.104 -2.224 4.201 1.00 15.00 C ATOM 371 O SER A 455 3.225 -3.147 5.003 1.00 15.00 O ATOM 372 CB SER A 455 5.332 -2.411 3.042 1.00 15.00 C ATOM 373 OG SER A 455 4.870 -2.864 1.781 1.00 15.00 O ATOM 0 H SER A 455 5.615 -1.325 5.315 1.00 15.00 H new ATOM 0 HA SER A 455 4.014 -0.758 2.929 1.00 15.00 H new ATOM 0 HB2 SER A 455 6.284 -1.895 2.920 1.00 15.00 H new ATOM 0 HB3 SER A 455 5.514 -3.265 3.694 1.00 15.00 H new ATOM 0 HG SER A 455 4.715 -3.831 1.818 1.00 15.00 H new ATOM 379 N THR A 456 1.935 -1.777 3.789 1.00 15.00 N ATOM 380 CA THR A 456 0.697 -2.389 4.221 1.00 15.00 C ATOM 381 C THR A 456 0.257 -3.452 3.225 1.00 15.00 C ATOM 382 O THR A 456 0.139 -3.190 2.028 1.00 15.00 O ATOM 383 CB THR A 456 -0.410 -1.333 4.419 1.00 15.00 C ATOM 384 OG1 THR A 456 -0.518 -0.498 3.264 1.00 15.00 O ATOM 385 CG2 THR A 456 -0.114 -0.471 5.635 1.00 15.00 C ATOM 0 H THR A 456 1.817 -0.989 3.153 1.00 15.00 H new ATOM 0 HA THR A 456 0.874 -2.867 5.185 1.00 15.00 H new ATOM 0 HB THR A 456 -1.352 -1.859 4.572 1.00 15.00 H new ATOM 0 HG1 THR A 456 -0.508 0.443 3.538 1.00 15.00 H new ATOM 0 HG21 THR A 456 -0.906 0.268 5.759 1.00 15.00 H new ATOM 0 HG22 THR A 456 -0.063 -1.100 6.523 1.00 15.00 H new ATOM 0 HG23 THR A 456 0.840 0.039 5.496 1.00 15.00 H new ATOM 393 N TRP A 457 0.064 -4.662 3.725 1.00 15.00 N ATOM 394 CA TRP A 457 -0.302 -5.794 2.887 1.00 15.00 C ATOM 395 C TRP A 457 -1.760 -6.142 3.132 1.00 15.00 C ATOM 396 O TRP A 457 -2.315 -7.077 2.553 1.00 15.00 O ATOM 397 CB TRP A 457 0.667 -6.956 3.158 1.00 15.00 C ATOM 398 CG TRP A 457 2.077 -6.497 2.920 1.00 15.00 C ATOM 399 CD1 TRP A 457 2.829 -5.729 3.759 1.00 15.00 C ATOM 400 CD2 TRP A 457 2.884 -6.722 1.758 1.00 15.00 C ATOM 401 NE1 TRP A 457 4.026 -5.416 3.173 1.00 15.00 N ATOM 402 CE2 TRP A 457 4.092 -6.021 1.952 1.00 15.00 C ATOM 403 CE3 TRP A 457 2.709 -7.440 0.572 1.00 15.00 C ATOM 404 CZ2 TRP A 457 5.105 -5.995 1.000 1.00 15.00 C ATOM 405 CZ3 TRP A 457 3.724 -7.431 -0.365 1.00 15.00 C ATOM 406 CH2 TRP A 457 4.907 -6.709 -0.150 1.00 15.00 C ATOM 0 H TRP A 457 0.156 -4.887 4.716 1.00 15.00 H new ATOM 0 HA TRP A 457 -0.212 -5.554 1.828 1.00 15.00 H new ATOM 0 HB2 TRP A 457 0.555 -7.305 4.184 1.00 15.00 H new ATOM 0 HB3 TRP A 457 0.433 -7.799 2.507 1.00 15.00 H new ATOM 0 HD1 TRP A 457 2.524 -5.413 4.745 1.00 15.00 H new ATOM 0 HE1 TRP A 457 4.751 -4.826 3.583 1.00 15.00 H new ATOM 0 HE3 TRP A 457 1.798 -7.991 0.391 1.00 15.00 H new ATOM 0 HZ2 TRP A 457 6.013 -5.433 1.162 1.00 15.00 H new ATOM 0 HZ3 TRP A 457 3.604 -7.991 -1.281 1.00 15.00 H new ATOM 0 HH2 TRP A 457 5.677 -6.717 -0.907 1.00 15.00 H new ATOM 417 N GLU A 458 -2.358 -5.351 4.011 1.00 15.00 N ATOM 418 CA GLU A 458 -3.797 -5.268 4.151 1.00 15.00 C ATOM 419 C GLU A 458 -4.205 -3.880 3.659 1.00 15.00 C ATOM 420 O GLU A 458 -3.587 -2.881 4.033 1.00 15.00 O ATOM 421 CB GLU A 458 -4.208 -5.481 5.614 1.00 15.00 C ATOM 422 CG GLU A 458 -5.511 -6.250 5.791 1.00 15.00 C ATOM 423 CD GLU A 458 -6.721 -5.530 5.231 1.00 15.00 C ATOM 424 OE1 GLU A 458 -7.000 -5.675 4.025 1.00 15.00 O ATOM 425 OE2 GLU A 458 -7.413 -4.832 6.006 1.00 15.00 O1- ATOM 0 H GLU A 458 -1.848 -4.744 4.652 1.00 15.00 H new ATOM 0 HA GLU A 458 -4.296 -6.043 3.569 1.00 15.00 H new ATOM 0 HB2 GLU A 458 -3.410 -6.016 6.129 1.00 15.00 H new ATOM 0 HB3 GLU A 458 -4.304 -4.509 6.098 1.00 15.00 H new ATOM 0 HG2 GLU A 458 -5.419 -7.221 5.304 1.00 15.00 H new ATOM 0 HG3 GLU A 458 -5.670 -6.439 6.853 1.00 15.00 H new ATOM 432 N LYS A 459 -5.232 -3.822 2.830 1.00 15.00 N ATOM 433 CA LYS A 459 -5.573 -2.599 2.110 1.00 15.00 C ATOM 434 C LYS A 459 -5.984 -1.459 3.044 1.00 15.00 C ATOM 435 O LYS A 459 -6.919 -1.598 3.833 1.00 15.00 O ATOM 436 CB LYS A 459 -6.695 -2.882 1.114 1.00 15.00 C ATOM 437 CG LYS A 459 -6.293 -3.837 0.002 1.00 15.00 C ATOM 438 CD LYS A 459 -7.443 -4.126 -0.958 1.00 15.00 C ATOM 439 CE LYS A 459 -7.876 -2.895 -1.749 1.00 15.00 C ATOM 440 NZ LYS A 459 -8.695 -1.947 -0.943 1.00 15.00 N1+ ATOM 0 H LYS A 459 -5.850 -4.610 2.635 1.00 15.00 H new ATOM 0 HA LYS A 459 -4.675 -2.275 1.584 1.00 15.00 H new ATOM 0 HB2 LYS A 459 -7.548 -3.299 1.649 1.00 15.00 H new ATOM 0 HB3 LYS A 459 -7.024 -1.941 0.673 1.00 15.00 H new ATOM 0 HG2 LYS A 459 -5.457 -3.412 -0.554 1.00 15.00 H new ATOM 0 HG3 LYS A 459 -5.943 -4.773 0.438 1.00 15.00 H new ATOM 0 HD2 LYS A 459 -7.142 -4.911 -1.652 1.00 15.00 H new ATOM 0 HD3 LYS A 459 -8.294 -4.508 -0.394 1.00 15.00 H new ATOM 0 HE2 LYS A 459 -6.991 -2.378 -2.120 1.00 15.00 H new ATOM 0 HE3 LYS A 459 -8.449 -3.212 -2.620 1.00 15.00 H new ATOM 0 HZ1 LYS A 459 -9.550 -1.688 -1.475 1.00 15.00 H new ATOM 0 HZ2 LYS A 459 -8.968 -2.399 -0.047 1.00 15.00 H new ATOM 0 HZ3 LYS A 459 -8.139 -1.091 -0.743 1.00 15.00 H new ATOM 454 N PRO A 460 -5.276 -0.313 2.957 1.00 15.00 N ATOM 455 CA PRO A 460 -5.637 0.912 3.685 1.00 15.00 C ATOM 456 C PRO A 460 -7.018 1.415 3.277 1.00 15.00 C ATOM 457 O PRO A 460 -7.341 1.483 2.088 1.00 15.00 O ATOM 458 CB PRO A 460 -4.562 1.924 3.264 1.00 15.00 C ATOM 459 CG PRO A 460 -3.432 1.100 2.755 1.00 15.00 C ATOM 460 CD PRO A 460 -4.056 -0.130 2.156 1.00 15.00 C ATOM 0 HA PRO A 460 -5.679 0.750 4.762 1.00 15.00 H new ATOM 0 HB2 PRO A 460 -4.936 2.599 2.494 1.00 15.00 H new ATOM 0 HB3 PRO A 460 -4.251 2.542 4.106 1.00 15.00 H new ATOM 0 HG2 PRO A 460 -2.854 1.647 2.010 1.00 15.00 H new ATOM 0 HG3 PRO A 460 -2.746 0.837 3.561 1.00 15.00 H new ATOM 0 HD2 PRO A 460 -4.285 0.009 1.099 1.00 15.00 H new ATOM 0 HD3 PRO A 460 -3.394 -0.993 2.228 1.00 15.00 H new ATOM 468 N GLN A 461 -7.818 1.799 4.257 1.00 15.00 N ATOM 469 CA GLN A 461 -9.206 2.145 4.002 1.00 15.00 C ATOM 470 C GLN A 461 -9.361 3.623 3.650 1.00 15.00 C ATOM 471 O GLN A 461 -10.384 4.030 3.103 1.00 15.00 O ATOM 472 CB GLN A 461 -10.075 1.803 5.215 1.00 15.00 C ATOM 473 CG GLN A 461 -11.562 1.766 4.903 1.00 15.00 C ATOM 474 CD GLN A 461 -12.423 1.503 6.123 1.00 15.00 C ATOM 475 OE1 GLN A 461 -11.871 0.811 7.110 1.00 15.00 O flip ATOM 476 NE2 GLN A 461 -13.576 1.926 6.181 1.00 15.00 N flip ATOM 0 H GLN A 461 -7.532 1.879 5.233 1.00 15.00 H new ATOM 0 HA GLN A 461 -9.538 1.557 3.146 1.00 15.00 H new ATOM 0 HB2 GLN A 461 -9.770 0.834 5.609 1.00 15.00 H new ATOM 0 HB3 GLN A 461 -9.895 2.537 6.000 1.00 15.00 H new ATOM 0 HG2 GLN A 461 -11.857 2.716 4.457 1.00 15.00 H new ATOM 0 HG3 GLN A 461 -11.751 0.992 4.159 1.00 15.00 H new ATOM 0 HE21 GLN A 461 -13.965 2.455 5.400 1.00 15.00 H new ATOM 0 HE22 GLN A 461 -14.143 1.748 7.010 1.00 15.00 H new