USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 273 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00141 USER MOD Single : A 6 SER OG : rot 40:sc= 0.185 USER MOD Single : A 8 ASN : amide:sc=-0.00797 K(o=-0.008,f=-1.4) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 18 CYS SG : rot 25:sc= 0.146 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= -2.06 (180deg=-5.45!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.789 F(o=-2.1,f=-0.79) USER MOD Single : A 33 THR OG1 : rot 80:sc= 0 USER MOD Single : A 35 SER OG : rot 49:sc= -2.85! USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 36:sc= 1.18 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.670 -18.438 8.033 1.00 0.00 N ATOM 2 CA GLY A 1 -8.629 -19.795 8.545 1.00 0.00 C ATOM 3 C GLY A 1 -7.310 -20.122 9.217 1.00 0.00 C ATOM 4 O GLY A 1 -6.243 -19.888 8.650 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.592 -18.264 7.583 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.535 -17.767 8.816 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.913 -18.308 7.332 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.441 -19.936 9.258 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.799 -20.494 7.726 1.00 0.00 H new ATOM 8 N SER A 2 -7.383 -20.662 10.430 1.00 0.00 N ATOM 9 CA SER A 2 -6.185 -21.015 11.182 1.00 0.00 C ATOM 10 C SER A 2 -5.708 -22.418 10.817 1.00 0.00 C ATOM 11 O SER A 2 -4.518 -22.643 10.599 1.00 0.00 O ATOM 12 CB SER A 2 -6.458 -20.933 12.685 1.00 0.00 C ATOM 13 OG SER A 2 -6.466 -19.587 13.129 1.00 0.00 O ATOM 0 H SER A 2 -8.259 -20.864 10.912 1.00 0.00 H new ATOM 0 HA SER A 2 -5.401 -20.304 10.923 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.417 -21.399 12.910 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.697 -21.494 13.227 1.00 0.00 H new ATOM 0 HG SER A 2 -6.644 -19.561 14.092 1.00 0.00 H new ATOM 19 N SER A 3 -6.647 -23.357 10.751 1.00 0.00 N ATOM 20 CA SER A 3 -6.323 -24.738 10.416 1.00 0.00 C ATOM 21 C SER A 3 -5.966 -24.869 8.938 1.00 0.00 C ATOM 22 O SER A 3 -6.662 -24.345 8.070 1.00 0.00 O ATOM 23 CB SER A 3 -7.501 -25.656 10.750 1.00 0.00 C ATOM 24 OG SER A 3 -7.927 -25.471 12.089 1.00 0.00 O ATOM 0 H SER A 3 -7.637 -23.186 10.925 1.00 0.00 H new ATOM 0 HA SER A 3 -5.459 -25.036 11.009 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.329 -25.453 10.070 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.211 -26.696 10.598 1.00 0.00 H new ATOM 0 HG SER A 3 -8.682 -26.067 12.278 1.00 0.00 H new ATOM 30 N GLY A 4 -4.873 -25.575 8.660 1.00 0.00 N ATOM 31 CA GLY A 4 -4.441 -25.763 7.288 1.00 0.00 C ATOM 32 C GLY A 4 -4.102 -24.454 6.602 1.00 0.00 C ATOM 33 O GLY A 4 -4.184 -23.387 7.211 1.00 0.00 O ATOM 0 H GLY A 4 -4.280 -26.019 9.361 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.568 -26.415 7.271 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.228 -26.270 6.729 1.00 0.00 H new ATOM 37 N SER A 5 -3.718 -24.535 5.333 1.00 0.00 N ATOM 38 CA SER A 5 -3.359 -23.348 4.565 1.00 0.00 C ATOM 39 C SER A 5 -4.377 -23.090 3.458 1.00 0.00 C ATOM 40 O SER A 5 -4.152 -23.440 2.299 1.00 0.00 O ATOM 41 CB SER A 5 -1.962 -23.507 3.962 1.00 0.00 C ATOM 42 OG SER A 5 -1.699 -22.491 3.010 1.00 0.00 O ATOM 0 H SER A 5 -3.647 -25.410 4.814 1.00 0.00 H new ATOM 0 HA SER A 5 -3.359 -22.494 5.242 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.214 -23.470 4.754 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.876 -24.485 3.488 1.00 0.00 H new ATOM 0 HG SER A 5 -0.800 -22.614 2.640 1.00 0.00 H new ATOM 48 N SER A 6 -5.497 -22.475 3.824 1.00 0.00 N ATOM 49 CA SER A 6 -6.552 -22.172 2.863 1.00 0.00 C ATOM 50 C SER A 6 -6.837 -20.674 2.824 1.00 0.00 C ATOM 51 O SER A 6 -7.190 -20.071 3.837 1.00 0.00 O ATOM 52 CB SER A 6 -7.828 -22.937 3.218 1.00 0.00 C ATOM 53 OG SER A 6 -8.189 -22.728 4.572 1.00 0.00 O ATOM 0 H SER A 6 -5.698 -22.177 4.779 1.00 0.00 H new ATOM 0 HA SER A 6 -6.212 -22.485 1.876 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.641 -22.615 2.568 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.679 -24.002 3.038 1.00 0.00 H new ATOM 0 HG SER A 6 -8.041 -21.789 4.809 1.00 0.00 H new ATOM 59 N GLY A 7 -6.682 -20.079 1.645 1.00 0.00 N ATOM 60 CA GLY A 7 -6.927 -18.657 1.494 1.00 0.00 C ATOM 61 C GLY A 7 -5.673 -17.888 1.127 1.00 0.00 C ATOM 62 O GLY A 7 -5.250 -16.993 1.857 1.00 0.00 O ATOM 0 H GLY A 7 -6.391 -20.557 0.792 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.683 -18.502 0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.333 -18.261 2.425 1.00 0.00 H new ATOM 66 N ASN A 8 -5.075 -18.241 -0.007 1.00 0.00 N ATOM 67 CA ASN A 8 -3.860 -17.579 -0.468 1.00 0.00 C ATOM 68 C ASN A 8 -4.191 -16.277 -1.192 1.00 0.00 C ATOM 69 O ASN A 8 -4.375 -16.261 -2.408 1.00 0.00 O ATOM 70 CB ASN A 8 -3.071 -18.505 -1.395 1.00 0.00 C ATOM 71 CG ASN A 8 -2.501 -19.706 -0.665 1.00 0.00 C ATOM 72 OD1 ASN A 8 -2.734 -19.887 0.530 1.00 0.00 O ATOM 73 ND2 ASN A 8 -1.750 -20.533 -1.382 1.00 0.00 N ATOM 0 H ASN A 8 -5.412 -18.981 -0.623 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.250 -17.344 0.404 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.721 -18.848 -2.200 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.258 -17.945 -1.857 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.340 -21.358 -0.945 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.583 -20.343 -2.370 1.00 0.00 H new ATOM 80 N GLY A 9 -4.265 -15.187 -0.435 1.00 0.00 N ATOM 81 CA GLY A 9 -4.573 -13.896 -1.021 1.00 0.00 C ATOM 82 C GLY A 9 -3.327 -13.093 -1.342 1.00 0.00 C ATOM 83 O GLY A 9 -2.240 -13.401 -0.856 1.00 0.00 O ATOM 0 H GLY A 9 -4.117 -15.175 0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.152 -14.043 -1.933 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.200 -13.329 -0.333 1.00 0.00 H new ATOM 87 N ALA A 10 -3.486 -12.061 -2.165 1.00 0.00 N ATOM 88 CA ALA A 10 -2.366 -11.212 -2.550 1.00 0.00 C ATOM 89 C ALA A 10 -2.464 -9.841 -1.891 1.00 0.00 C ATOM 90 O ALA A 10 -2.180 -8.819 -2.515 1.00 0.00 O ATOM 91 CB ALA A 10 -2.309 -11.069 -4.064 1.00 0.00 C ATOM 0 H ALA A 10 -4.380 -11.793 -2.577 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.447 -11.686 -2.205 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.468 -10.432 -4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.183 -12.052 -4.518 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.235 -10.620 -4.422 1.00 0.00 H new ATOM 97 N PHE A 11 -2.869 -9.826 -0.625 1.00 0.00 N ATOM 98 CA PHE A 11 -3.007 -8.580 0.119 1.00 0.00 C ATOM 99 C PHE A 11 -2.065 -8.556 1.320 1.00 0.00 C ATOM 100 O PHE A 11 -2.467 -8.213 2.432 1.00 0.00 O ATOM 101 CB PHE A 11 -4.452 -8.397 0.587 1.00 0.00 C ATOM 102 CG PHE A 11 -5.461 -8.524 -0.519 1.00 0.00 C ATOM 103 CD1 PHE A 11 -5.369 -7.731 -1.651 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.500 -9.435 -0.426 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.297 -7.845 -2.670 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.430 -9.554 -1.441 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.327 -8.758 -2.565 1.00 0.00 C ATOM 0 H PHE A 11 -3.107 -10.663 -0.093 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.741 -7.758 -0.546 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.673 -9.137 1.356 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.554 -7.416 1.050 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.564 -7.016 -1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.584 -10.060 0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.216 -7.220 -3.547 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.236 -10.268 -1.356 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.051 -8.850 -3.361 1.00 0.00 H new ATOM 117 N PHE A 12 -0.809 -8.924 1.086 1.00 0.00 N ATOM 118 CA PHE A 12 0.190 -8.947 2.147 1.00 0.00 C ATOM 119 C PHE A 12 0.972 -7.638 2.187 1.00 0.00 C ATOM 120 O PHE A 12 1.386 -7.117 1.151 1.00 0.00 O ATOM 121 CB PHE A 12 1.150 -10.122 1.947 1.00 0.00 C ATOM 122 CG PHE A 12 1.733 -10.190 0.565 1.00 0.00 C ATOM 123 CD1 PHE A 12 1.047 -10.821 -0.460 1.00 0.00 C ATOM 124 CD2 PHE A 12 2.968 -9.624 0.290 1.00 0.00 C ATOM 125 CE1 PHE A 12 1.581 -10.886 -1.733 1.00 0.00 C ATOM 126 CE2 PHE A 12 3.507 -9.686 -0.981 1.00 0.00 C ATOM 127 CZ PHE A 12 2.813 -10.317 -1.994 1.00 0.00 C ATOM 0 H PHE A 12 -0.460 -9.210 0.171 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.329 -9.068 3.098 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.961 -10.046 2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.622 -11.052 2.156 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.084 -11.267 -0.262 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.515 -9.129 1.078 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.036 -11.381 -2.523 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.470 -9.241 -1.182 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.232 -10.366 -2.988 1.00 0.00 H new ATOM 137 N CYS A 13 1.170 -7.109 3.390 1.00 0.00 N ATOM 138 CA CYS A 13 1.900 -5.860 3.567 1.00 0.00 C ATOM 139 C CYS A 13 3.272 -5.934 2.904 1.00 0.00 C ATOM 140 O CYS A 13 3.793 -7.020 2.651 1.00 0.00 O ATOM 141 CB CYS A 13 2.057 -5.543 5.055 1.00 0.00 C ATOM 142 SG CYS A 13 2.184 -3.764 5.427 1.00 0.00 S ATOM 0 H CYS A 13 0.834 -7.527 4.258 1.00 0.00 H new ATOM 0 HA CYS A 13 1.328 -5.063 3.091 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.205 -5.956 5.595 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.948 -6.046 5.431 1.00 0.00 H new ATOM 147 N ASN A 14 3.852 -4.771 2.625 1.00 0.00 N ATOM 148 CA ASN A 14 5.164 -4.704 1.991 1.00 0.00 C ATOM 149 C ASN A 14 6.254 -4.438 3.024 1.00 0.00 C ATOM 150 O ASN A 14 7.179 -5.234 3.184 1.00 0.00 O ATOM 151 CB ASN A 14 5.181 -3.609 0.922 1.00 0.00 C ATOM 152 CG ASN A 14 4.146 -3.843 -0.161 1.00 0.00 C ATOM 153 OD1 ASN A 14 3.757 -4.980 -0.429 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.694 -2.764 -0.790 1.00 0.00 N ATOM 0 H ASN A 14 3.435 -3.863 2.828 1.00 0.00 H new ATOM 0 HA ASN A 14 5.362 -5.667 1.519 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.999 -2.643 1.392 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.172 -3.562 0.470 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.996 -2.859 -1.528 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.045 -1.841 -0.535 1.00 0.00 H new ATOM 161 N GLU A 15 6.138 -3.313 3.724 1.00 0.00 N ATOM 162 CA GLU A 15 7.114 -2.943 4.742 1.00 0.00 C ATOM 163 C GLU A 15 7.208 -4.016 5.822 1.00 0.00 C ATOM 164 O GLU A 15 8.172 -4.062 6.586 1.00 0.00 O ATOM 165 CB GLU A 15 6.741 -1.600 5.373 1.00 0.00 C ATOM 166 CG GLU A 15 5.293 -1.521 5.824 1.00 0.00 C ATOM 167 CD GLU A 15 4.370 -1.003 4.738 1.00 0.00 C ATOM 168 OE1 GLU A 15 3.858 -1.826 3.951 1.00 0.00 O ATOM 169 OE2 GLU A 15 4.161 0.227 4.675 1.00 0.00 O ATOM 0 H GLU A 15 5.378 -2.643 3.604 1.00 0.00 H new ATOM 0 HA GLU A 15 8.087 -2.852 4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.390 -1.418 6.230 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.932 -0.804 4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.960 -2.510 6.137 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.223 -0.870 6.696 1.00 0.00 H new ATOM 176 N CYS A 16 6.199 -4.879 5.880 1.00 0.00 N ATOM 177 CA CYS A 16 6.165 -5.952 6.866 1.00 0.00 C ATOM 178 C CYS A 16 5.434 -7.173 6.316 1.00 0.00 C ATOM 179 O CYS A 16 4.909 -7.146 5.202 1.00 0.00 O ATOM 180 CB CYS A 16 5.485 -5.472 8.149 1.00 0.00 C ATOM 181 SG CYS A 16 3.673 -5.661 8.146 1.00 0.00 S ATOM 0 H CYS A 16 5.393 -4.856 5.255 1.00 0.00 H new ATOM 0 HA CYS A 16 7.193 -6.237 7.092 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.896 -6.025 8.994 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.730 -4.422 8.306 1.00 0.00 H new ATOM 186 N ASP A 17 5.403 -8.242 7.104 1.00 0.00 N ATOM 187 CA ASP A 17 4.736 -9.473 6.697 1.00 0.00 C ATOM 188 C ASP A 17 3.416 -9.648 7.443 1.00 0.00 C ATOM 189 O ASP A 17 3.394 -10.106 8.586 1.00 0.00 O ATOM 190 CB ASP A 17 5.643 -10.678 6.951 1.00 0.00 C ATOM 191 CG ASP A 17 5.961 -10.864 8.422 1.00 0.00 C ATOM 192 OD1 ASP A 17 5.848 -9.879 9.182 1.00 0.00 O ATOM 193 OD2 ASP A 17 6.323 -11.993 8.814 1.00 0.00 O ATOM 0 H ASP A 17 5.832 -8.281 8.029 1.00 0.00 H new ATOM 0 HA ASP A 17 4.524 -9.406 5.630 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.161 -11.578 6.570 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.572 -10.554 6.394 1.00 0.00 H new ATOM 198 N CYS A 18 2.320 -9.279 6.789 1.00 0.00 N ATOM 199 CA CYS A 18 0.996 -9.392 7.391 1.00 0.00 C ATOM 200 C CYS A 18 -0.061 -9.677 6.329 1.00 0.00 C ATOM 201 O CYS A 18 -0.365 -8.822 5.497 1.00 0.00 O ATOM 202 CB CYS A 18 0.645 -8.110 8.147 1.00 0.00 C ATOM 203 SG CYS A 18 1.222 -8.082 9.861 1.00 0.00 S ATOM 0 H CYS A 18 2.322 -8.899 5.842 1.00 0.00 H new ATOM 0 HA CYS A 18 1.013 -10.225 8.093 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.073 -7.259 7.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.437 -7.980 8.137 1.00 0.00 H new ATOM 0 HG CYS A 18 2.249 -8.869 9.986 1.00 0.00 H new ATOM 209 N ARG A 19 -0.616 -10.884 6.363 1.00 0.00 N ATOM 210 CA ARG A 19 -1.637 -11.282 5.402 1.00 0.00 C ATOM 211 C ARG A 19 -3.019 -10.817 5.853 1.00 0.00 C ATOM 212 O ARG A 19 -3.270 -10.648 7.046 1.00 0.00 O ATOM 213 CB ARG A 19 -1.632 -12.801 5.221 1.00 0.00 C ATOM 214 CG ARG A 19 -2.535 -13.283 4.096 1.00 0.00 C ATOM 215 CD ARG A 19 -2.340 -14.767 3.823 1.00 0.00 C ATOM 216 NE ARG A 19 -1.066 -15.039 3.162 1.00 0.00 N ATOM 217 CZ ARG A 19 -0.531 -16.251 3.070 1.00 0.00 C ATOM 218 NH1 ARG A 19 -1.155 -17.297 3.594 1.00 0.00 N ATOM 219 NH2 ARG A 19 0.632 -16.419 2.453 1.00 0.00 N ATOM 0 H ARG A 19 -0.376 -11.603 7.046 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.407 -10.808 4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.612 -13.132 5.024 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.945 -13.271 6.153 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.576 -13.094 4.357 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.325 -12.714 3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.386 -15.318 4.763 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.157 -15.131 3.200 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.560 -14.256 2.749 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.049 -17.172 4.069 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.741 -18.227 3.522 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.116 -15.617 2.049 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.042 -17.350 2.383 1.00 0.00 H new ATOM 233 N PHE A 20 -3.912 -10.613 4.890 1.00 0.00 N ATOM 234 CA PHE A 20 -5.268 -10.166 5.187 1.00 0.00 C ATOM 235 C PHE A 20 -6.254 -10.693 4.149 1.00 0.00 C ATOM 236 O PHE A 20 -6.064 -10.509 2.947 1.00 0.00 O ATOM 237 CB PHE A 20 -5.326 -8.638 5.232 1.00 0.00 C ATOM 238 CG PHE A 20 -4.359 -8.030 6.208 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.709 -7.865 7.538 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.100 -7.624 5.795 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.822 -7.305 8.438 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.208 -7.064 6.690 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.569 -6.905 8.013 1.00 0.00 C ATOM 0 H PHE A 20 -3.721 -10.750 3.897 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.548 -10.562 6.163 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.120 -8.245 4.236 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.338 -8.328 5.494 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.686 -8.177 7.876 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.812 -7.747 4.761 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.108 -7.180 9.472 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.230 -6.751 6.355 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.874 -6.469 8.715 1.00 0.00 H new ATOM 253 N SER A 21 -7.307 -11.351 4.623 1.00 0.00 N ATOM 254 CA SER A 21 -8.322 -11.909 3.736 1.00 0.00 C ATOM 255 C SER A 21 -8.938 -10.821 2.862 1.00 0.00 C ATOM 256 O SER A 21 -9.082 -10.991 1.652 1.00 0.00 O ATOM 257 CB SER A 21 -9.414 -12.605 4.551 1.00 0.00 C ATOM 258 OG SER A 21 -10.488 -13.013 3.721 1.00 0.00 O ATOM 0 H SER A 21 -7.480 -11.511 5.615 1.00 0.00 H new ATOM 0 HA SER A 21 -7.840 -12.641 3.088 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.995 -13.472 5.061 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.783 -11.929 5.323 1.00 0.00 H new ATOM 0 HG SER A 21 -11.172 -13.456 4.265 1.00 0.00 H new ATOM 264 N GLU A 22 -9.299 -9.704 3.485 1.00 0.00 N ATOM 265 CA GLU A 22 -9.901 -8.588 2.765 1.00 0.00 C ATOM 266 C GLU A 22 -8.862 -7.512 2.463 1.00 0.00 C ATOM 267 O GLU A 22 -7.973 -7.250 3.272 1.00 0.00 O ATOM 268 CB GLU A 22 -11.051 -7.989 3.577 1.00 0.00 C ATOM 269 CG GLU A 22 -11.958 -7.078 2.766 1.00 0.00 C ATOM 270 CD GLU A 22 -13.210 -6.678 3.522 1.00 0.00 C ATOM 271 OE1 GLU A 22 -13.150 -6.598 4.767 1.00 0.00 O ATOM 272 OE2 GLU A 22 -14.249 -6.447 2.870 1.00 0.00 O ATOM 0 H GLU A 22 -9.185 -9.548 4.487 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.292 -8.967 1.821 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.647 -8.798 4.000 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.639 -7.426 4.414 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.407 -6.181 2.483 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.241 -7.583 1.842 1.00 0.00 H new ATOM 279 N GLU A 23 -8.982 -6.895 1.292 1.00 0.00 N ATOM 280 CA GLU A 23 -8.052 -5.849 0.882 1.00 0.00 C ATOM 281 C GLU A 23 -8.115 -4.660 1.837 1.00 0.00 C ATOM 282 O GLU A 23 -7.087 -4.113 2.233 1.00 0.00 O ATOM 283 CB GLU A 23 -8.363 -5.389 -0.544 1.00 0.00 C ATOM 284 CG GLU A 23 -7.317 -4.450 -1.123 1.00 0.00 C ATOM 285 CD GLU A 23 -7.605 -4.074 -2.563 1.00 0.00 C ATOM 286 OE1 GLU A 23 -8.394 -3.131 -2.783 1.00 0.00 O ATOM 287 OE2 GLU A 23 -7.042 -4.721 -3.470 1.00 0.00 O ATOM 0 H GLU A 23 -9.713 -7.101 0.611 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.044 -6.263 0.911 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -8.450 -6.264 -1.188 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.332 -4.890 -0.552 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.271 -3.545 -0.517 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.337 -4.923 -1.064 1.00 0.00 H new ATOM 294 N ALA A 24 -9.331 -4.265 2.201 1.00 0.00 N ATOM 295 CA ALA A 24 -9.530 -3.143 3.110 1.00 0.00 C ATOM 296 C ALA A 24 -8.642 -3.271 4.343 1.00 0.00 C ATOM 297 O ALA A 24 -7.867 -2.368 4.658 1.00 0.00 O ATOM 298 CB ALA A 24 -10.992 -3.047 3.518 1.00 0.00 C ATOM 0 H ALA A 24 -10.193 -4.706 1.880 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.250 -2.229 2.586 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.126 -2.205 4.197 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.608 -2.900 2.631 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.291 -3.968 4.019 1.00 0.00 H new ATOM 304 N SER A 25 -8.760 -4.399 5.037 1.00 0.00 N ATOM 305 CA SER A 25 -7.971 -4.643 6.239 1.00 0.00 C ATOM 306 C SER A 25 -6.514 -4.243 6.022 1.00 0.00 C ATOM 307 O SER A 25 -5.962 -3.434 6.770 1.00 0.00 O ATOM 308 CB SER A 25 -8.053 -6.117 6.638 1.00 0.00 C ATOM 309 OG SER A 25 -9.153 -6.352 7.500 1.00 0.00 O ATOM 0 H SER A 25 -9.394 -5.158 4.787 1.00 0.00 H new ATOM 0 HA SER A 25 -8.382 -4.033 7.044 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.149 -6.734 5.745 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.129 -6.415 7.133 1.00 0.00 H new ATOM 0 HG SER A 25 -9.184 -7.302 7.739 1.00 0.00 H new ATOM 315 N LEU A 26 -5.897 -4.816 4.995 1.00 0.00 N ATOM 316 CA LEU A 26 -4.504 -4.520 4.679 1.00 0.00 C ATOM 317 C LEU A 26 -4.222 -3.027 4.803 1.00 0.00 C ATOM 318 O LEU A 26 -3.432 -2.601 5.647 1.00 0.00 O ATOM 319 CB LEU A 26 -4.169 -4.998 3.264 1.00 0.00 C ATOM 320 CG LEU A 26 -2.892 -4.427 2.648 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.664 -4.983 3.352 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.837 -4.729 1.157 1.00 0.00 C ATOM 0 H LEU A 26 -6.339 -5.488 4.367 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.875 -5.050 5.394 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.087 -6.085 3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.006 -4.751 2.611 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.901 -3.345 2.779 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.765 -4.565 2.900 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.697 -4.715 4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.649 -6.068 3.254 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.921 -4.315 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.852 -5.808 1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.699 -4.281 0.663 1.00 0.00 H new ATOM 334 N LYS A 27 -4.874 -2.234 3.960 1.00 0.00 N ATOM 335 CA LYS A 27 -4.697 -0.787 3.977 1.00 0.00 C ATOM 336 C LYS A 27 -4.741 -0.250 5.404 1.00 0.00 C ATOM 337 O LYS A 27 -3.773 0.340 5.885 1.00 0.00 O ATOM 338 CB LYS A 27 -5.780 -0.110 3.133 1.00 0.00 C ATOM 339 CG LYS A 27 -5.401 0.049 1.671 1.00 0.00 C ATOM 340 CD LYS A 27 -5.601 -1.245 0.899 1.00 0.00 C ATOM 341 CE LYS A 27 -5.131 -1.112 -0.542 1.00 0.00 C ATOM 342 NZ LYS A 27 -5.138 -2.422 -1.250 1.00 0.00 N ATOM 0 H LYS A 27 -5.531 -2.570 3.255 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.719 -0.561 3.552 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.699 -0.693 3.200 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.995 0.873 3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.003 0.839 1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.359 0.361 1.596 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.054 -2.050 1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.656 -1.520 0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.775 -0.410 -1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.124 -0.695 -0.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.234 -2.553 -1.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.269 -3.189 -0.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.917 -2.440 -1.939 1.00 0.00 H new ATOM 356 N ARG A 28 -5.868 -0.460 6.076 1.00 0.00 N ATOM 357 CA ARG A 28 -6.036 0.003 7.448 1.00 0.00 C ATOM 358 C ARG A 28 -4.805 -0.325 8.288 1.00 0.00 C ATOM 359 O ARG A 28 -4.195 0.561 8.887 1.00 0.00 O ATOM 360 CB ARG A 28 -7.278 -0.634 8.075 1.00 0.00 C ATOM 361 CG ARG A 28 -7.503 -0.233 9.524 1.00 0.00 C ATOM 362 CD ARG A 28 -7.975 1.208 9.636 1.00 0.00 C ATOM 363 NE ARG A 28 -9.278 1.408 9.008 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.068 2.443 9.268 1.00 0.00 C ATOM 365 NH1 ARG A 28 -9.689 3.368 10.139 1.00 0.00 N ATOM 366 NH2 ARG A 28 -11.240 2.555 8.655 1.00 0.00 N ATOM 0 H ARG A 28 -6.678 -0.948 5.693 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.162 1.085 7.426 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.154 -0.355 7.489 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.188 -1.719 8.017 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.242 -0.895 9.975 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.577 -0.359 10.085 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.032 1.490 10.687 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.243 1.867 9.169 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.599 0.714 8.332 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.789 3.286 10.611 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.298 4.162 10.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.534 1.846 7.984 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.846 3.350 8.855 1.00 0.00 H new ATOM 380 N HIS A 29 -4.445 -1.604 8.327 1.00 0.00 N ATOM 381 CA HIS A 29 -3.287 -2.049 9.093 1.00 0.00 C ATOM 382 C HIS A 29 -2.098 -1.119 8.870 1.00 0.00 C ATOM 383 O HIS A 29 -1.433 -0.704 9.820 1.00 0.00 O ATOM 384 CB HIS A 29 -2.910 -3.479 8.704 1.00 0.00 C ATOM 385 CG HIS A 29 -1.465 -3.801 8.930 1.00 0.00 C ATOM 386 ND1 HIS A 29 -0.988 -4.329 10.111 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.391 -3.669 8.117 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.318 -4.505 10.016 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.705 -4.113 8.815 1.00 0.00 N ATOM 0 H HIS A 29 -4.939 -2.350 7.837 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.551 -2.026 10.150 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.523 -4.176 9.276 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.148 -3.635 7.652 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.555 -4.549 10.930 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.395 -3.286 7.107 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.960 -4.902 10.789 1.00 0.00 H new ATOM 397 N THR A 30 -1.834 -0.796 7.608 1.00 0.00 N ATOM 398 CA THR A 30 -0.725 0.083 7.260 1.00 0.00 C ATOM 399 C THR A 30 -0.891 1.457 7.898 1.00 0.00 C ATOM 400 O THR A 30 0.081 2.067 8.344 1.00 0.00 O ATOM 401 CB THR A 30 -0.598 0.250 5.734 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.472 -1.033 5.109 1.00 0.00 O ATOM 403 CG2 THR A 30 0.605 1.111 5.382 1.00 0.00 C ATOM 0 H THR A 30 -2.374 -1.130 6.810 1.00 0.00 H new ATOM 0 HA THR A 30 0.181 -0.385 7.644 1.00 0.00 H new ATOM 0 HB THR A 30 -1.498 0.745 5.369 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.394 -0.918 4.139 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.674 1.215 4.299 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.492 2.096 5.834 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.513 0.640 5.760 1.00 0.00 H new ATOM 411 N LEU A 31 -2.128 1.939 7.939 1.00 0.00 N ATOM 412 CA LEU A 31 -2.422 3.243 8.525 1.00 0.00 C ATOM 413 C LEU A 31 -2.310 3.195 10.045 1.00 0.00 C ATOM 414 O LEU A 31 -1.841 4.144 10.672 1.00 0.00 O ATOM 415 CB LEU A 31 -3.824 3.701 8.119 1.00 0.00 C ATOM 416 CG LEU A 31 -3.932 4.423 6.775 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.267 5.789 6.848 1.00 0.00 C ATOM 418 CD2 LEU A 31 -3.311 3.584 5.668 1.00 0.00 C ATOM 0 H LEU A 31 -2.944 1.447 7.574 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.690 3.957 8.148 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.476 2.828 8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.207 4.362 8.896 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.988 4.568 6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.354 6.288 5.883 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.756 6.392 7.613 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.214 5.668 7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.397 4.113 4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.259 3.408 5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.832 2.629 5.599 1.00 0.00 H new ATOM 430 N GLN A 32 -2.742 2.082 10.630 1.00 0.00 N ATOM 431 CA GLN A 32 -2.689 1.910 12.077 1.00 0.00 C ATOM 432 C GLN A 32 -1.273 1.572 12.533 1.00 0.00 C ATOM 433 O GLN A 32 -0.632 2.353 13.237 1.00 0.00 O ATOM 434 CB GLN A 32 -3.656 0.810 12.518 1.00 0.00 C ATOM 435 CG GLN A 32 -5.118 1.158 12.288 1.00 0.00 C ATOM 436 CD GLN A 32 -6.041 0.491 13.289 1.00 0.00 C ATOM 437 OE1 GLN A 32 -7.178 0.000 12.810 1.00 0.00 O flip ATOM 438 NE2 GLN A 32 -5.735 0.417 14.479 1.00 0.00 N flip ATOM 0 H GLN A 32 -3.132 1.287 10.124 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.986 2.851 12.540 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.420 -0.107 11.979 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.502 0.605 13.578 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.244 2.239 12.348 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.405 0.859 11.280 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.851 0.808 14.803 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.366 -0.036 15.141 1.00 0.00 H new ATOM 447 N THR A 33 -0.790 0.401 12.129 1.00 0.00 N ATOM 448 CA THR A 33 0.548 -0.042 12.497 1.00 0.00 C ATOM 449 C THR A 33 1.611 0.904 11.948 1.00 0.00 C ATOM 450 O THR A 33 2.464 1.392 12.689 1.00 0.00 O ATOM 451 CB THR A 33 0.830 -1.466 11.982 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.182 -2.365 12.449 1.00 0.00 O ATOM 453 CG2 THR A 33 2.196 -1.949 12.446 1.00 0.00 C ATOM 0 H THR A 33 -1.307 -0.258 11.546 1.00 0.00 H new ATOM 0 HA THR A 33 0.592 -0.042 13.586 1.00 0.00 H new ATOM 0 HB THR A 33 0.821 -1.443 10.892 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.983 -2.273 11.892 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.373 -2.957 12.070 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.967 -1.279 12.065 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.228 -1.957 13.535 1.00 0.00 H new ATOM 461 N HIS A 34 1.553 1.159 10.645 1.00 0.00 N ATOM 462 CA HIS A 34 2.510 2.049 9.997 1.00 0.00 C ATOM 463 C HIS A 34 1.902 3.430 9.771 1.00 0.00 C ATOM 464 O HIS A 34 0.777 3.700 10.191 1.00 0.00 O ATOM 465 CB HIS A 34 2.968 1.456 8.664 1.00 0.00 C ATOM 466 CG HIS A 34 3.250 -0.014 8.727 1.00 0.00 C ATOM 467 ND1 HIS A 34 3.977 -0.597 9.743 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.897 -1.020 7.893 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.061 -1.898 9.531 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.413 -2.181 8.415 1.00 0.00 N ATOM 0 H HIS A 34 0.854 0.762 10.017 1.00 0.00 H new ATOM 0 HA HIS A 34 3.373 2.155 10.655 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.200 1.638 7.912 1.00 0.00 H new ATOM 0 HB3 HIS A 34 3.867 1.976 8.334 1.00 0.00 H new ATOM 0 HD1 HIS A 34 4.386 -0.101 10.535 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.318 -0.927 6.986 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.572 -2.609 10.163 1.00 0.00 H new ATOM 478 N SER A 35 2.655 4.300 9.106 1.00 0.00 N ATOM 479 CA SER A 35 2.192 5.655 8.828 1.00 0.00 C ATOM 480 C SER A 35 3.092 6.338 7.803 1.00 0.00 C ATOM 481 O SER A 35 4.306 6.134 7.794 1.00 0.00 O ATOM 482 CB SER A 35 2.153 6.478 10.118 1.00 0.00 C ATOM 483 OG SER A 35 1.792 7.822 9.854 1.00 0.00 O ATOM 0 H SER A 35 3.588 4.091 8.750 1.00 0.00 H new ATOM 0 HA SER A 35 1.185 5.591 8.415 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.439 6.036 10.814 1.00 0.00 H new ATOM 0 HB3 SER A 35 3.129 6.449 10.602 1.00 0.00 H new ATOM 0 HG SER A 35 0.994 7.841 9.285 1.00 0.00 H new ATOM 489 N ASP A 36 2.488 7.148 6.941 1.00 0.00 N ATOM 490 CA ASP A 36 3.234 7.862 5.912 1.00 0.00 C ATOM 491 C ASP A 36 2.724 9.293 5.766 1.00 0.00 C ATOM 492 O ASP A 36 1.519 9.528 5.672 1.00 0.00 O ATOM 493 CB ASP A 36 3.126 7.130 4.573 1.00 0.00 C ATOM 494 CG ASP A 36 3.139 5.623 4.735 1.00 0.00 C ATOM 495 OD1 ASP A 36 2.125 5.068 5.207 1.00 0.00 O ATOM 496 OD2 ASP A 36 4.164 4.998 4.390 1.00 0.00 O ATOM 0 H ASP A 36 1.484 7.327 6.934 1.00 0.00 H new ATOM 0 HA ASP A 36 4.281 7.897 6.215 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.206 7.431 4.071 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.953 7.431 3.930 1.00 0.00 H new ATOM 501 N LYS A 37 3.650 10.246 5.748 1.00 0.00 N ATOM 502 CA LYS A 37 3.296 11.654 5.613 1.00 0.00 C ATOM 503 C LYS A 37 2.560 11.907 4.301 1.00 0.00 C ATOM 504 O LYS A 37 1.483 12.503 4.288 1.00 0.00 O ATOM 505 CB LYS A 37 4.553 12.525 5.681 1.00 0.00 C ATOM 506 CG LYS A 37 5.297 12.418 7.000 1.00 0.00 C ATOM 507 CD LYS A 37 4.527 13.081 8.130 1.00 0.00 C ATOM 508 CE LYS A 37 5.268 12.964 9.453 1.00 0.00 C ATOM 509 NZ LYS A 37 6.269 14.053 9.626 1.00 0.00 N ATOM 0 H LYS A 37 4.651 10.069 5.825 1.00 0.00 H new ATOM 0 HA LYS A 37 2.633 11.917 6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.225 12.242 4.871 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.273 13.565 5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 37 5.465 11.368 7.240 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.278 12.884 6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.366 14.133 7.894 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.543 12.620 8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.552 12.995 10.274 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.770 11.998 9.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.753 13.938 10.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.967 14.008 8.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.787 14.974 9.603 1.00 0.00 H new ATOM 523 N SER A 38 3.146 11.448 3.200 1.00 0.00 N ATOM 524 CA SER A 38 2.546 11.627 1.883 1.00 0.00 C ATOM 525 C SER A 38 1.028 11.501 1.957 1.00 0.00 C ATOM 526 O SER A 38 0.489 10.856 2.856 1.00 0.00 O ATOM 527 CB SER A 38 3.108 10.599 0.900 1.00 0.00 C ATOM 528 OG SER A 38 2.978 11.048 -0.438 1.00 0.00 O ATOM 0 H SER A 38 4.036 10.949 3.194 1.00 0.00 H new ATOM 0 HA SER A 38 2.793 12.628 1.531 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.158 10.413 1.124 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.584 9.651 1.021 1.00 0.00 H new ATOM 0 HG SER A 38 3.346 10.374 -1.047 1.00 0.00 H new ATOM 534 N GLY A 39 0.341 12.123 1.002 1.00 0.00 N ATOM 535 CA GLY A 39 -1.109 12.069 0.976 1.00 0.00 C ATOM 536 C GLY A 39 -1.713 12.044 2.366 1.00 0.00 C ATOM 537 O GLY A 39 -1.898 13.080 3.005 1.00 0.00 O ATOM 0 H GLY A 39 0.763 12.663 0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.492 12.933 0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.427 11.181 0.429 1.00 0.00 H new ATOM 541 N PRO A 40 -2.033 10.836 2.854 1.00 0.00 N ATOM 542 CA PRO A 40 -2.626 10.651 4.182 1.00 0.00 C ATOM 543 C PRO A 40 -1.639 10.952 5.305 1.00 0.00 C ATOM 544 O PRO A 40 -0.834 10.100 5.682 1.00 0.00 O ATOM 545 CB PRO A 40 -3.014 9.170 4.194 1.00 0.00 C ATOM 546 CG PRO A 40 -2.092 8.529 3.215 1.00 0.00 C ATOM 547 CD PRO A 40 -1.840 9.559 2.148 1.00 0.00 C ATOM 0 HA PRO A 40 -3.464 11.327 4.352 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.898 8.738 5.188 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.056 9.031 3.906 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.161 8.228 3.695 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -2.537 7.629 2.791 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.834 9.475 1.738 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.534 9.452 1.314 1.00 0.00 H new ATOM 555 N SER A 41 -1.708 12.168 5.836 1.00 0.00 N ATOM 556 CA SER A 41 -0.818 12.583 6.914 1.00 0.00 C ATOM 557 C SER A 41 -1.472 12.361 8.275 1.00 0.00 C ATOM 558 O SER A 41 -1.409 13.220 9.154 1.00 0.00 O ATOM 559 CB SER A 41 -0.438 14.056 6.753 1.00 0.00 C ATOM 560 OG SER A 41 0.722 14.198 5.952 1.00 0.00 O ATOM 0 H SER A 41 -2.371 12.883 5.537 1.00 0.00 H new ATOM 0 HA SER A 41 0.085 11.974 6.860 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.266 14.601 6.300 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.263 14.499 7.733 1.00 0.00 H new ATOM 0 HG SER A 41 0.720 13.515 5.249 1.00 0.00 H new ATOM 566 N SER A 42 -2.100 11.201 8.440 1.00 0.00 N ATOM 567 CA SER A 42 -2.770 10.866 9.691 1.00 0.00 C ATOM 568 C SER A 42 -1.759 10.451 10.755 1.00 0.00 C ATOM 569 O SER A 42 -1.609 11.116 11.779 1.00 0.00 O ATOM 570 CB SER A 42 -3.782 9.741 9.467 1.00 0.00 C ATOM 571 OG SER A 42 -4.961 10.230 8.852 1.00 0.00 O ATOM 0 H SER A 42 -2.159 10.478 7.723 1.00 0.00 H new ATOM 0 HA SER A 42 -3.296 11.754 10.041 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.337 8.966 8.843 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.032 9.277 10.421 1.00 0.00 H new ATOM 0 HG SER A 42 -5.591 9.491 8.718 1.00 0.00 H new ATOM 577 N GLY A 43 -1.065 9.344 10.504 1.00 0.00 N ATOM 578 CA GLY A 43 -0.076 8.858 11.448 1.00 0.00 C ATOM 579 C GLY A 43 -0.489 9.086 12.889 1.00 0.00 C ATOM 580 O GLY A 43 -1.218 8.263 13.440 1.00 0.00 O ATOM 0 H GLY A 43 -1.171 8.776 9.664 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.086 7.793 11.284 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.875 9.357 11.262 1.00 0.00 H new TER 584 GLY A 43 HETATM 585 ZN ZN A 201 2.466 -3.720 7.781 1.00 0.00 ZN