USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 262 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 25 ASN : amide:sc= 0.534 K(o=0.85,f=-2.9) USER MOD Set 1.2: A 40 ASN : amide:sc= 0.315 K(o=0.85,f=-2.9) USER MOD Single : A 2 THR OG1 : rot 23:sc= 0.583 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -56:sc= 0.272 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.104 F(o=-1.8,f=-0.1) USER MOD Single : A 13 HIS : no HE2:sc= -3.96! C(o=-4!,f=-9.1!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN :FLIP amide:sc= -0.399 F(o=-1.8!,f=-0.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N THR A 2 -5.812 9.650 -2.626 1.00 0.00 N ATOM 14 CA THR A 2 -5.881 8.793 -1.407 1.00 0.00 C ATOM 15 C THR A 2 -4.409 8.835 -0.949 1.00 0.00 C ATOM 16 O THR A 2 -3.689 9.737 -1.341 1.00 0.00 O ATOM 17 CB THR A 2 -6.322 7.377 -1.844 1.00 0.00 C ATOM 18 OG1 THR A 2 -7.446 7.615 -2.677 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.926 6.565 -0.685 1.00 0.00 C ATOM 0 HA THR A 2 -6.577 9.099 -0.626 1.00 0.00 H new ATOM 0 HB THR A 2 -5.469 6.850 -2.270 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.404 8.528 -3.031 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.219 5.579 -1.046 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.186 6.456 0.108 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.802 7.084 -0.295 1.00 0.00 H new ATOM 27 N CYS A 3 -3.977 7.893 -0.151 1.00 0.00 N ATOM 28 CA CYS A 3 -2.554 7.909 0.303 1.00 0.00 C ATOM 29 C CYS A 3 -1.868 6.919 -0.655 1.00 0.00 C ATOM 30 O CYS A 3 -1.355 5.875 -0.299 1.00 0.00 O ATOM 31 CB CYS A 3 -2.542 7.466 1.781 1.00 0.00 C ATOM 32 SG CYS A 3 -0.980 7.323 2.682 1.00 0.00 S ATOM 0 H CYS A 3 -4.541 7.121 0.203 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.044 8.872 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.169 8.167 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.032 6.494 1.830 1.00 0.00 H new ATOM 37 N ASP A 4 -1.924 7.336 -1.893 1.00 0.00 N ATOM 38 CA ASP A 4 -1.342 6.578 -3.034 1.00 0.00 C ATOM 39 C ASP A 4 -0.217 7.423 -3.652 1.00 0.00 C ATOM 40 O ASP A 4 -0.473 8.418 -4.302 1.00 0.00 O ATOM 41 CB ASP A 4 -2.481 6.281 -4.070 1.00 0.00 C ATOM 42 CG ASP A 4 -3.126 7.549 -4.670 1.00 0.00 C ATOM 43 OD1 ASP A 4 -3.666 8.333 -3.908 1.00 0.00 O ATOM 44 OD2 ASP A 4 -3.051 7.675 -5.880 1.00 0.00 O ATOM 0 H ASP A 4 -2.370 8.211 -2.167 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.920 5.626 -2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.074 5.675 -4.879 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.255 5.687 -3.584 1.00 0.00 H new ATOM 49 N LEU A 5 0.993 6.974 -3.399 1.00 0.00 N ATOM 50 CA LEU A 5 2.274 7.609 -3.886 1.00 0.00 C ATOM 51 C LEU A 5 2.105 9.033 -4.466 1.00 0.00 C ATOM 52 O LEU A 5 2.255 9.255 -5.653 1.00 0.00 O ATOM 53 CB LEU A 5 2.877 6.649 -4.953 1.00 0.00 C ATOM 54 CG LEU A 5 3.099 5.218 -4.368 1.00 0.00 C ATOM 55 CD1 LEU A 5 3.427 4.229 -5.514 1.00 0.00 C ATOM 56 CD2 LEU A 5 4.284 5.235 -3.368 1.00 0.00 C ATOM 0 H LEU A 5 1.156 6.138 -2.838 1.00 0.00 H new ATOM 0 HA LEU A 5 2.935 7.744 -3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.210 6.593 -5.813 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.826 7.049 -5.311 1.00 0.00 H new ATOM 0 HG LEU A 5 2.190 4.903 -3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.581 3.232 -5.101 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.598 4.205 -6.222 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.333 4.553 -6.027 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.433 4.234 -2.964 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.189 5.558 -3.882 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.063 5.926 -2.554 1.00 0.00 H new ATOM 68 N LEU A 6 1.798 9.957 -3.589 1.00 0.00 N ATOM 69 CA LEU A 6 1.597 11.380 -4.006 1.00 0.00 C ATOM 70 C LEU A 6 2.919 12.100 -4.305 1.00 0.00 C ATOM 71 O LEU A 6 3.055 12.700 -5.354 1.00 0.00 O ATOM 72 CB LEU A 6 0.851 12.130 -2.883 1.00 0.00 C ATOM 73 CG LEU A 6 -0.505 11.452 -2.531 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.162 12.241 -1.380 1.00 0.00 C ATOM 75 CD2 LEU A 6 -1.456 11.456 -3.743 1.00 0.00 C ATOM 0 H LEU A 6 1.677 9.784 -2.591 1.00 0.00 H new ATOM 0 HA LEU A 6 1.015 11.375 -4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.479 12.168 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.672 13.160 -3.191 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.318 10.418 -2.241 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.115 11.779 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.505 12.231 -0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.332 13.271 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.396 10.976 -3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.649 12.484 -4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.997 10.911 -4.568 1.00 0.00 H new ATOM 87 N SER A 7 3.851 12.028 -3.390 1.00 0.00 N ATOM 88 CA SER A 7 5.168 12.705 -3.609 1.00 0.00 C ATOM 89 C SER A 7 6.245 11.637 -3.801 1.00 0.00 C ATOM 90 O SER A 7 6.215 10.624 -3.129 1.00 0.00 O ATOM 91 CB SER A 7 5.502 13.573 -2.382 1.00 0.00 C ATOM 92 OG SER A 7 6.733 14.198 -2.723 1.00 0.00 O ATOM 0 H SER A 7 3.760 11.532 -2.503 1.00 0.00 H new ATOM 0 HA SER A 7 5.123 13.340 -4.494 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.721 14.309 -2.190 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.599 12.968 -1.480 1.00 0.00 H new ATOM 0 HG SER A 7 7.020 14.778 -1.987 1.00 0.00 H new ATOM 98 N GLY A 8 7.139 11.937 -4.717 1.00 0.00 N ATOM 99 CA GLY A 8 8.299 11.058 -5.097 1.00 0.00 C ATOM 100 C GLY A 8 8.564 9.918 -4.113 1.00 0.00 C ATOM 101 O GLY A 8 8.371 8.755 -4.416 1.00 0.00 O ATOM 0 H GLY A 8 7.108 12.808 -5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.113 10.636 -6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.196 11.672 -5.176 1.00 0.00 H new ATOM 105 N THR A 9 9.007 10.325 -2.956 1.00 0.00 N ATOM 106 CA THR A 9 9.326 9.379 -1.849 1.00 0.00 C ATOM 107 C THR A 9 8.774 10.014 -0.548 1.00 0.00 C ATOM 108 O THR A 9 9.492 10.244 0.405 1.00 0.00 O ATOM 109 CB THR A 9 10.884 9.187 -1.876 1.00 0.00 C ATOM 110 OG1 THR A 9 11.188 8.335 -0.784 1.00 0.00 O ATOM 111 CG2 THR A 9 11.678 10.488 -1.636 1.00 0.00 C ATOM 0 H THR A 9 9.166 11.306 -2.725 1.00 0.00 H new ATOM 0 HA THR A 9 8.874 8.391 -1.935 1.00 0.00 H new ATOM 0 HB THR A 9 11.159 8.807 -2.860 1.00 0.00 H new ATOM 0 HG1 THR A 9 10.840 8.728 0.044 1.00 0.00 H new ATOM 0 HG21 THR A 9 12.746 10.274 -1.669 1.00 0.00 H new ATOM 0 HG22 THR A 9 11.429 11.214 -2.410 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.420 10.896 -0.659 1.00 0.00 H new ATOM 119 N GLY A 10 7.489 10.277 -0.544 1.00 0.00 N ATOM 120 CA GLY A 10 6.840 10.904 0.658 1.00 0.00 C ATOM 121 C GLY A 10 6.248 9.918 1.670 1.00 0.00 C ATOM 122 O GLY A 10 6.690 9.911 2.802 1.00 0.00 O ATOM 0 H GLY A 10 6.858 10.085 -1.322 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.578 11.523 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.047 11.569 0.317 1.00 0.00 H new ATOM 126 N ILE A 11 5.288 9.115 1.280 1.00 0.00 N ATOM 127 CA ILE A 11 4.693 8.139 2.261 1.00 0.00 C ATOM 128 C ILE A 11 5.178 6.716 1.950 1.00 0.00 C ATOM 129 O ILE A 11 4.520 5.747 2.271 1.00 0.00 O ATOM 130 CB ILE A 11 3.114 8.203 2.195 1.00 0.00 C ATOM 131 CG1 ILE A 11 2.493 8.104 0.754 1.00 0.00 C ATOM 132 CG2 ILE A 11 2.632 9.530 2.823 1.00 0.00 C ATOM 133 CD1 ILE A 11 3.017 6.909 -0.057 1.00 0.00 C ATOM 0 H ILE A 11 4.892 9.088 0.340 1.00 0.00 H new ATOM 0 HA ILE A 11 5.016 8.407 3.267 1.00 0.00 H new ATOM 0 HB ILE A 11 2.774 7.323 2.741 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.409 8.029 0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.707 9.024 0.210 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.544 9.579 2.780 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.957 9.580 3.862 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.055 10.369 2.270 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.547 6.902 -1.040 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.098 6.993 -0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.779 5.982 0.465 1.00 0.00 H new ATOM 145 N ASN A 12 6.333 6.685 1.328 1.00 0.00 N ATOM 146 CA ASN A 12 7.047 5.432 0.900 1.00 0.00 C ATOM 147 C ASN A 12 6.544 4.134 1.574 1.00 0.00 C ATOM 148 O ASN A 12 7.119 3.660 2.535 1.00 0.00 O ATOM 149 CB ASN A 12 8.559 5.637 1.185 1.00 0.00 C ATOM 150 CG ASN A 12 9.405 4.481 0.616 1.00 0.00 C ATOM 151 OD1 ASN A 12 8.865 3.579 -0.159 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 10.587 4.389 0.873 1.00 0.00 N flip ATOM 0 H ASN A 12 6.843 7.534 1.084 1.00 0.00 H new ATOM 0 HA ASN A 12 6.843 5.284 -0.160 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.888 6.579 0.747 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.720 5.712 2.260 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.033 5.080 1.476 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.135 3.620 0.486 1.00 0.00 H new ATOM 159 N HIS A 13 5.476 3.591 1.043 1.00 0.00 N ATOM 160 CA HIS A 13 4.902 2.332 1.616 1.00 0.00 C ATOM 161 C HIS A 13 5.278 1.118 0.756 1.00 0.00 C ATOM 162 O HIS A 13 4.453 0.321 0.350 1.00 0.00 O ATOM 163 CB HIS A 13 3.354 2.534 1.719 1.00 0.00 C ATOM 164 CG HIS A 13 2.738 3.044 0.406 1.00 0.00 C ATOM 165 ND1 HIS A 13 1.748 3.897 0.355 1.00 0.00 N ATOM 166 CD2 HIS A 13 3.056 2.749 -0.919 1.00 0.00 C ATOM 167 CE1 HIS A 13 1.426 4.153 -0.877 1.00 0.00 C ATOM 168 NE2 HIS A 13 2.219 3.455 -1.633 1.00 0.00 N ATOM 0 H HIS A 13 4.976 3.965 0.237 1.00 0.00 H new ATOM 0 HA HIS A 13 5.310 2.130 2.607 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.885 1.589 1.994 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.136 3.242 2.518 1.00 0.00 H new ATOM 0 HD1 HIS A 13 1.291 4.305 1.171 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.826 2.082 -1.278 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.645 4.821 -1.210 1.00 0.00 H new ATOM 177 N SER A 14 6.564 1.026 0.520 1.00 0.00 N ATOM 178 CA SER A 14 7.106 -0.098 -0.303 1.00 0.00 C ATOM 179 C SER A 14 6.887 -1.405 0.467 1.00 0.00 C ATOM 180 O SER A 14 6.370 -2.347 -0.102 1.00 0.00 O ATOM 181 CB SER A 14 8.610 0.147 -0.563 1.00 0.00 C ATOM 182 OG SER A 14 9.011 -0.990 -1.314 1.00 0.00 O ATOM 0 H SER A 14 7.264 1.684 0.864 1.00 0.00 H new ATOM 0 HA SER A 14 6.598 -0.161 -1.265 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.775 1.071 -1.117 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.169 0.229 0.369 1.00 0.00 H new ATOM 0 HG SER A 14 9.965 -0.920 -1.529 1.00 0.00 H new ATOM 188 N ALA A 15 7.294 -1.430 1.717 1.00 0.00 N ATOM 189 CA ALA A 15 7.122 -2.652 2.572 1.00 0.00 C ATOM 190 C ALA A 15 5.731 -3.252 2.326 1.00 0.00 C ATOM 191 O ALA A 15 5.598 -4.418 2.008 1.00 0.00 O ATOM 192 CB ALA A 15 7.271 -2.259 4.052 1.00 0.00 C ATOM 0 H ALA A 15 7.744 -0.645 2.187 1.00 0.00 H new ATOM 0 HA ALA A 15 7.881 -3.393 2.319 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.147 -3.143 4.677 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.261 -1.833 4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.511 -1.522 4.311 1.00 0.00 H new ATOM 198 N CYS A 16 4.743 -2.402 2.488 1.00 0.00 N ATOM 199 CA CYS A 16 3.313 -2.796 2.288 1.00 0.00 C ATOM 200 C CYS A 16 3.198 -3.561 0.957 1.00 0.00 C ATOM 201 O CYS A 16 2.837 -4.722 0.941 1.00 0.00 O ATOM 202 CB CYS A 16 2.442 -1.512 2.268 1.00 0.00 C ATOM 203 SG CYS A 16 2.598 -0.384 3.676 1.00 0.00 S ATOM 0 H CYS A 16 4.874 -1.427 2.757 1.00 0.00 H new ATOM 0 HA CYS A 16 2.966 -3.441 3.096 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.681 -0.956 1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.397 -1.814 2.191 1.00 0.00 H new ATOM 208 N ALA A 17 3.518 -2.886 -0.124 1.00 0.00 N ATOM 209 CA ALA A 17 3.451 -3.524 -1.481 1.00 0.00 C ATOM 210 C ALA A 17 4.173 -4.875 -1.491 1.00 0.00 C ATOM 211 O ALA A 17 3.575 -5.877 -1.815 1.00 0.00 O ATOM 212 CB ALA A 17 4.091 -2.580 -2.516 1.00 0.00 C ATOM 0 H ALA A 17 3.825 -1.913 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 17 2.405 -3.699 -1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.045 -3.038 -3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.550 -1.634 -2.529 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.132 -2.398 -2.248 1.00 0.00 H new ATOM 218 N ALA A 18 5.432 -4.868 -1.133 1.00 0.00 N ATOM 219 CA ALA A 18 6.243 -6.130 -1.103 1.00 0.00 C ATOM 220 C ALA A 18 5.433 -7.258 -0.448 1.00 0.00 C ATOM 221 O ALA A 18 5.188 -8.290 -1.042 1.00 0.00 O ATOM 222 CB ALA A 18 7.535 -5.869 -0.309 1.00 0.00 C ATOM 0 H ALA A 18 5.943 -4.030 -0.855 1.00 0.00 H new ATOM 0 HA ALA A 18 6.495 -6.434 -2.119 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.134 -6.779 -0.280 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.105 -5.075 -0.792 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.283 -5.568 0.708 1.00 0.00 H new ATOM 228 N HIS A 19 5.042 -7.007 0.774 1.00 0.00 N ATOM 229 CA HIS A 19 4.241 -7.989 1.565 1.00 0.00 C ATOM 230 C HIS A 19 3.036 -8.475 0.736 1.00 0.00 C ATOM 231 O HIS A 19 2.844 -9.661 0.540 1.00 0.00 O ATOM 232 CB HIS A 19 3.783 -7.286 2.854 1.00 0.00 C ATOM 233 CG HIS A 19 2.928 -8.249 3.676 1.00 0.00 C ATOM 234 ND1 HIS A 19 3.388 -9.290 4.320 1.00 0.00 N ATOM 235 CD2 HIS A 19 1.557 -8.233 3.900 1.00 0.00 C ATOM 236 CE1 HIS A 19 2.421 -9.914 4.920 1.00 0.00 C ATOM 237 NE2 HIS A 19 1.322 -9.269 4.661 1.00 0.00 N ATOM 0 H HIS A 19 5.250 -6.140 1.269 1.00 0.00 H new ATOM 0 HA HIS A 19 4.837 -8.866 1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.648 -6.964 3.434 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.211 -6.391 2.610 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.839 -7.518 3.526 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.512 -10.805 5.523 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.400 -9.536 5.006 1.00 0.00 H new ATOM 246 N CYS A 20 2.259 -7.522 0.283 1.00 0.00 N ATOM 247 CA CYS A 20 1.050 -7.825 -0.542 1.00 0.00 C ATOM 248 C CYS A 20 1.425 -8.809 -1.664 1.00 0.00 C ATOM 249 O CYS A 20 0.812 -9.849 -1.807 1.00 0.00 O ATOM 250 CB CYS A 20 0.514 -6.503 -1.123 1.00 0.00 C ATOM 251 SG CYS A 20 0.067 -5.202 0.053 1.00 0.00 S ATOM 0 H CYS A 20 2.416 -6.529 0.454 1.00 0.00 H new ATOM 0 HA CYS A 20 0.275 -8.289 0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.268 -6.102 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.366 -6.731 -1.725 1.00 0.00 H new ATOM 256 N LEU A 21 2.424 -8.431 -2.423 1.00 0.00 N ATOM 257 CA LEU A 21 2.924 -9.275 -3.553 1.00 0.00 C ATOM 258 C LEU A 21 3.158 -10.717 -3.088 1.00 0.00 C ATOM 259 O LEU A 21 2.585 -11.632 -3.647 1.00 0.00 O ATOM 260 CB LEU A 21 4.247 -8.650 -4.096 1.00 0.00 C ATOM 261 CG LEU A 21 4.015 -7.651 -5.273 1.00 0.00 C ATOM 262 CD1 LEU A 21 3.581 -8.417 -6.544 1.00 0.00 C ATOM 263 CD2 LEU A 21 2.954 -6.576 -4.937 1.00 0.00 C ATOM 0 H LEU A 21 2.926 -7.551 -2.303 1.00 0.00 H new ATOM 0 HA LEU A 21 2.179 -9.302 -4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.757 -8.133 -3.284 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.909 -9.449 -4.431 1.00 0.00 H new ATOM 0 HG LEU A 21 4.962 -7.141 -5.446 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.422 -7.710 -7.358 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.360 -9.126 -6.825 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.655 -8.956 -6.345 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.831 -5.907 -5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.003 -7.060 -4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.280 -6.002 -4.069 1.00 0.00 H new ATOM 275 N LEU A 22 3.993 -10.868 -2.088 1.00 0.00 N ATOM 276 CA LEU A 22 4.305 -12.231 -1.533 1.00 0.00 C ATOM 277 C LEU A 22 3.021 -13.054 -1.349 1.00 0.00 C ATOM 278 O LEU A 22 2.941 -14.167 -1.830 1.00 0.00 O ATOM 279 CB LEU A 22 5.022 -12.113 -0.161 1.00 0.00 C ATOM 280 CG LEU A 22 6.335 -11.288 -0.250 1.00 0.00 C ATOM 281 CD1 LEU A 22 7.004 -11.276 1.138 1.00 0.00 C ATOM 282 CD2 LEU A 22 7.316 -11.891 -1.279 1.00 0.00 C ATOM 0 H LEU A 22 4.478 -10.099 -1.626 1.00 0.00 H new ATOM 0 HA LEU A 22 4.959 -12.733 -2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.350 -11.645 0.558 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.247 -13.111 0.215 1.00 0.00 H new ATOM 0 HG LEU A 22 6.087 -10.277 -0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.928 -10.700 1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.329 -10.821 1.863 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.229 -12.298 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.223 -11.288 -1.314 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.569 -12.910 -0.986 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.849 -11.902 -2.264 1.00 0.00 H new ATOM 294 N ARG A 23 2.061 -12.487 -0.658 1.00 0.00 N ATOM 295 CA ARG A 23 0.773 -13.224 -0.437 1.00 0.00 C ATOM 296 C ARG A 23 0.124 -13.559 -1.789 1.00 0.00 C ATOM 297 O ARG A 23 -0.341 -14.666 -1.979 1.00 0.00 O ATOM 298 CB ARG A 23 -0.181 -12.346 0.425 1.00 0.00 C ATOM 299 CG ARG A 23 0.292 -12.322 1.912 1.00 0.00 C ATOM 300 CD ARG A 23 0.255 -13.760 2.503 1.00 0.00 C ATOM 301 NE ARG A 23 0.679 -13.738 3.934 1.00 0.00 N ATOM 302 CZ ARG A 23 -0.013 -14.393 4.824 1.00 0.00 C ATOM 303 NH1 ARG A 23 0.179 -15.679 4.919 1.00 0.00 N ATOM 304 NH2 ARG A 23 -0.859 -13.757 5.583 1.00 0.00 N ATOM 0 H ARG A 23 2.110 -11.557 -0.241 1.00 0.00 H new ATOM 0 HA ARG A 23 0.970 -14.157 0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.207 -11.331 0.029 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.197 -12.737 0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.303 -11.920 1.975 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.350 -11.663 2.496 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.752 -14.170 2.420 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.913 -14.414 1.931 1.00 0.00 H new ATOM 0 HE ARG A 23 1.507 -13.213 4.215 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.853 -16.140 4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.345 -16.224 5.604 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.979 -12.749 5.480 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.402 -14.267 6.280 1.00 0.00 H new ATOM 318 N GLY A 24 0.114 -12.589 -2.667 1.00 0.00 N ATOM 319 CA GLY A 24 -0.476 -12.772 -4.030 1.00 0.00 C ATOM 320 C GLY A 24 -1.431 -11.652 -4.429 1.00 0.00 C ATOM 321 O GLY A 24 -2.565 -11.902 -4.789 1.00 0.00 O ATOM 0 H GLY A 24 0.497 -11.660 -2.494 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.329 -12.831 -4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.008 -13.723 -4.063 1.00 0.00 H new ATOM 325 N ASN A 25 -0.939 -10.442 -4.349 1.00 0.00 N ATOM 326 CA ASN A 25 -1.748 -9.231 -4.706 1.00 0.00 C ATOM 327 C ASN A 25 -0.917 -8.322 -5.630 1.00 0.00 C ATOM 328 O ASN A 25 0.223 -8.635 -5.913 1.00 0.00 O ATOM 329 CB ASN A 25 -2.106 -8.517 -3.403 1.00 0.00 C ATOM 330 CG ASN A 25 -2.935 -9.472 -2.537 1.00 0.00 C ATOM 331 OD1 ASN A 25 -4.140 -9.561 -2.661 1.00 0.00 O ATOM 332 ND2 ASN A 25 -2.303 -10.205 -1.661 1.00 0.00 N ATOM 0 H ASN A 25 0.012 -10.236 -4.044 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.661 -9.501 -5.236 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.201 -8.216 -2.875 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.671 -7.608 -3.612 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.821 -10.859 -1.074 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.291 -10.124 -1.563 1.00 0.00 H new ATOM 339 N ARG A 26 -1.492 -7.235 -6.079 1.00 0.00 N ATOM 340 CA ARG A 26 -0.750 -6.292 -6.979 1.00 0.00 C ATOM 341 C ARG A 26 -1.055 -4.854 -6.540 1.00 0.00 C ATOM 342 O ARG A 26 -1.294 -3.971 -7.344 1.00 0.00 O ATOM 343 CB ARG A 26 -1.175 -6.494 -8.473 1.00 0.00 C ATOM 344 CG ARG A 26 -2.718 -6.449 -8.705 1.00 0.00 C ATOM 345 CD ARG A 26 -3.321 -7.860 -8.599 1.00 0.00 C ATOM 346 NE ARG A 26 -2.702 -8.718 -9.655 1.00 0.00 N ATOM 347 CZ ARG A 26 -1.909 -9.694 -9.317 1.00 0.00 C ATOM 348 NH1 ARG A 26 -2.299 -10.568 -8.433 1.00 0.00 N ATOM 349 NH2 ARG A 26 -0.745 -9.746 -9.888 1.00 0.00 N ATOM 0 H ARG A 26 -2.449 -6.956 -5.861 1.00 0.00 H new ATOM 0 HA ARG A 26 0.319 -6.491 -6.904 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.704 -5.722 -9.082 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.793 -7.453 -8.822 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.183 -5.792 -7.970 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.932 -6.029 -9.688 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.133 -8.280 -7.611 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.403 -7.821 -8.728 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.901 -8.539 -10.639 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.223 -10.486 -8.008 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.681 -11.334 -8.166 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.481 -9.038 -10.574 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.094 -10.495 -9.651 1.00 0.00 H new ATOM 363 N GLY A 27 -1.031 -4.684 -5.245 1.00 0.00 N ATOM 364 CA GLY A 27 -1.303 -3.361 -4.612 1.00 0.00 C ATOM 365 C GLY A 27 -0.196 -3.024 -3.619 1.00 0.00 C ATOM 366 O GLY A 27 0.888 -3.571 -3.688 1.00 0.00 O ATOM 0 H GLY A 27 -0.828 -5.431 -4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.365 -2.588 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.266 -3.383 -4.103 1.00 0.00 H new ATOM 370 N GLY A 28 -0.522 -2.128 -2.722 1.00 0.00 N ATOM 371 CA GLY A 28 0.446 -1.681 -1.672 1.00 0.00 C ATOM 372 C GLY A 28 0.384 -0.168 -1.519 1.00 0.00 C ATOM 373 O GLY A 28 1.311 0.535 -1.880 1.00 0.00 O ATOM 0 H GLY A 28 -1.436 -1.678 -2.672 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.212 -2.161 -0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.457 -1.986 -1.943 1.00 0.00 H new ATOM 377 N TYR A 29 -0.725 0.282 -0.985 1.00 0.00 N ATOM 378 CA TYR A 29 -0.931 1.745 -0.773 1.00 0.00 C ATOM 379 C TYR A 29 -1.632 1.961 0.575 1.00 0.00 C ATOM 380 O TYR A 29 -2.003 1.001 1.224 1.00 0.00 O ATOM 381 CB TYR A 29 -1.782 2.293 -1.958 1.00 0.00 C ATOM 382 CG TYR A 29 -3.294 2.048 -1.740 1.00 0.00 C ATOM 383 CD1 TYR A 29 -3.857 0.793 -1.875 1.00 0.00 C ATOM 384 CD2 TYR A 29 -4.112 3.107 -1.394 1.00 0.00 C ATOM 385 CE1 TYR A 29 -5.210 0.607 -1.669 1.00 0.00 C ATOM 386 CE2 TYR A 29 -5.462 2.918 -1.190 1.00 0.00 C ATOM 387 CZ TYR A 29 -6.027 1.666 -1.327 1.00 0.00 C ATOM 388 OH TYR A 29 -7.386 1.476 -1.137 1.00 0.00 O ATOM 0 H TYR A 29 -1.501 -0.308 -0.685 1.00 0.00 H new ATOM 0 HA TYR A 29 0.018 2.280 -0.747 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.600 3.361 -2.073 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.466 1.814 -2.885 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.235 -0.048 -2.143 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.688 4.094 -1.282 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.635 -0.380 -1.777 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.084 3.758 -0.920 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.806 2.329 -0.900 1.00 0.00 H new ATOM 398 N CYS A 30 -1.803 3.199 0.963 1.00 0.00 N ATOM 399 CA CYS A 30 -2.479 3.475 2.263 1.00 0.00 C ATOM 400 C CYS A 30 -3.825 4.159 2.013 1.00 0.00 C ATOM 401 O CYS A 30 -4.058 4.769 0.984 1.00 0.00 O ATOM 402 CB CYS A 30 -1.503 4.342 3.110 1.00 0.00 C ATOM 403 SG CYS A 30 -0.370 5.450 2.232 1.00 0.00 S ATOM 0 H CYS A 30 -1.506 4.023 0.440 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.704 2.560 2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.100 4.947 3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.904 3.668 3.723 1.00 0.00 H new ATOM 408 N ASN A 31 -4.684 4.020 2.988 1.00 0.00 N ATOM 409 CA ASN A 31 -6.054 4.623 2.899 1.00 0.00 C ATOM 410 C ASN A 31 -6.599 5.271 4.190 1.00 0.00 C ATOM 411 O ASN A 31 -5.986 5.216 5.240 1.00 0.00 O ATOM 412 CB ASN A 31 -7.033 3.503 2.410 1.00 0.00 C ATOM 413 CG ASN A 31 -7.306 2.402 3.458 1.00 0.00 C ATOM 414 OD1 ASN A 31 -6.726 2.419 4.625 1.00 0.00 O flip ATOM 415 ND2 ASN A 31 -8.071 1.494 3.205 1.00 0.00 N flip ATOM 0 H ASN A 31 -4.497 3.510 3.852 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.977 5.457 2.202 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.980 3.962 2.126 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.621 3.041 1.513 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.538 1.458 2.299 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.247 0.767 3.899 1.00 0.00 H new ATOM 422 N GLY A 32 -7.758 5.851 3.982 1.00 0.00 N ATOM 423 CA GLY A 32 -8.590 6.576 4.996 1.00 0.00 C ATOM 424 C GLY A 32 -8.116 6.640 6.450 1.00 0.00 C ATOM 425 O GLY A 32 -8.578 5.852 7.251 1.00 0.00 O ATOM 0 H GLY A 32 -8.196 5.847 3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.712 7.601 4.646 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.579 6.119 4.994 1.00 0.00 H new ATOM 429 N LYS A 33 -7.224 7.572 6.702 1.00 0.00 N ATOM 430 CA LYS A 33 -6.592 7.858 8.048 1.00 0.00 C ATOM 431 C LYS A 33 -5.071 7.750 7.976 1.00 0.00 C ATOM 432 O LYS A 33 -4.379 8.586 8.524 1.00 0.00 O ATOM 433 CB LYS A 33 -7.098 6.866 9.182 1.00 0.00 C ATOM 434 CG LYS A 33 -6.374 7.106 10.546 1.00 0.00 C ATOM 435 CD LYS A 33 -5.052 6.287 10.617 1.00 0.00 C ATOM 436 CE LYS A 33 -4.253 6.638 11.868 1.00 0.00 C ATOM 437 NZ LYS A 33 -2.913 5.981 11.788 1.00 0.00 N ATOM 0 H LYS A 33 -6.880 8.196 5.972 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.892 8.874 8.304 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.173 6.990 9.317 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.933 5.837 8.862 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.157 8.167 10.667 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.030 6.819 11.368 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.281 5.221 10.615 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.450 6.485 9.730 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.138 7.719 11.951 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.784 6.304 12.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.360 6.215 12.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.035 4.950 11.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.410 6.320 10.944 1.00 0.00 H new ATOM 451 N GLY A 34 -4.590 6.735 7.310 1.00 0.00 N ATOM 452 CA GLY A 34 -3.118 6.529 7.186 1.00 0.00 C ATOM 453 C GLY A 34 -2.754 5.127 7.673 1.00 0.00 C ATOM 454 O GLY A 34 -1.914 4.959 8.535 1.00 0.00 O ATOM 0 H GLY A 34 -5.161 6.032 6.841 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.809 6.656 6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.585 7.278 7.772 1.00 0.00 H new ATOM 458 N VAL A 35 -3.433 4.168 7.098 1.00 0.00 N ATOM 459 CA VAL A 35 -3.218 2.720 7.425 1.00 0.00 C ATOM 460 C VAL A 35 -2.842 2.096 6.069 1.00 0.00 C ATOM 461 O VAL A 35 -3.262 2.624 5.058 1.00 0.00 O ATOM 462 CB VAL A 35 -4.538 2.099 7.961 1.00 0.00 C ATOM 463 CG1 VAL A 35 -4.295 0.633 8.396 1.00 0.00 C ATOM 464 CG2 VAL A 35 -5.068 2.904 9.165 1.00 0.00 C ATOM 0 H VAL A 35 -4.151 4.332 6.392 1.00 0.00 H new ATOM 0 HA VAL A 35 -2.459 2.557 8.190 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.278 2.127 7.161 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.225 0.206 8.770 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.947 0.053 7.541 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.541 0.607 9.183 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -5.993 2.453 9.526 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.325 2.897 9.963 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.261 3.932 8.859 1.00 0.00 H new ATOM 474 N CYS A 36 -2.102 1.013 6.061 1.00 0.00 N ATOM 475 CA CYS A 36 -1.698 0.366 4.763 1.00 0.00 C ATOM 476 C CYS A 36 -2.530 -0.885 4.484 1.00 0.00 C ATOM 477 O CYS A 36 -2.776 -1.680 5.371 1.00 0.00 O ATOM 478 CB CYS A 36 -0.190 -0.003 4.835 1.00 0.00 C ATOM 479 SG CYS A 36 0.937 0.767 3.645 1.00 0.00 S ATOM 0 H CYS A 36 -1.757 0.544 6.899 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.875 1.069 3.949 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.165 0.241 5.836 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.106 -1.084 4.722 1.00 0.00 H new ATOM 484 N VAL A 37 -2.932 -1.001 3.243 1.00 0.00 N ATOM 485 CA VAL A 37 -3.757 -2.157 2.780 1.00 0.00 C ATOM 486 C VAL A 37 -3.287 -2.656 1.400 1.00 0.00 C ATOM 487 O VAL A 37 -2.522 -1.992 0.720 1.00 0.00 O ATOM 488 CB VAL A 37 -5.253 -1.709 2.713 1.00 0.00 C ATOM 489 CG1 VAL A 37 -5.804 -1.491 4.139 1.00 0.00 C ATOM 490 CG2 VAL A 37 -5.375 -0.373 1.938 1.00 0.00 C ATOM 0 H VAL A 37 -2.716 -0.323 2.512 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.645 -2.982 3.484 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.821 -2.489 2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.847 -1.179 4.082 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.734 -2.421 4.702 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.221 -0.718 4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -6.421 -0.070 1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -4.794 0.397 2.446 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.996 -0.504 0.925 1.00 0.00 H new ATOM 500 N CYS A 38 -3.783 -3.818 1.034 1.00 0.00 N ATOM 501 CA CYS A 38 -3.426 -4.440 -0.281 1.00 0.00 C ATOM 502 C CYS A 38 -4.686 -4.533 -1.153 1.00 0.00 C ATOM 503 O CYS A 38 -5.782 -4.656 -0.641 1.00 0.00 O ATOM 504 CB CYS A 38 -2.866 -5.845 -0.041 1.00 0.00 C ATOM 505 SG CYS A 38 -1.463 -6.016 1.088 1.00 0.00 S ATOM 0 H CYS A 38 -4.429 -4.367 1.601 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.676 -3.831 -0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.677 -6.468 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.571 -6.257 -1.006 1.00 0.00 H new ATOM 510 N ARG A 39 -4.478 -4.470 -2.446 1.00 0.00 N ATOM 511 CA ARG A 39 -5.600 -4.546 -3.434 1.00 0.00 C ATOM 512 C ARG A 39 -5.219 -5.388 -4.664 1.00 0.00 C ATOM 513 O ARG A 39 -4.103 -5.850 -4.816 1.00 0.00 O ATOM 514 CB ARG A 39 -5.984 -3.098 -3.871 1.00 0.00 C ATOM 515 CG ARG A 39 -6.998 -2.448 -2.896 1.00 0.00 C ATOM 516 CD ARG A 39 -8.397 -3.081 -3.071 1.00 0.00 C ATOM 517 NE ARG A 39 -9.374 -2.308 -2.245 1.00 0.00 N ATOM 518 CZ ARG A 39 -10.326 -1.636 -2.828 1.00 0.00 C ATOM 519 NH1 ARG A 39 -11.173 -2.262 -3.597 1.00 0.00 N ATOM 520 NH2 ARG A 39 -10.382 -0.353 -2.617 1.00 0.00 N ATOM 0 H ARG A 39 -3.555 -4.367 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.451 -5.035 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -5.085 -2.484 -3.922 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.410 -3.123 -4.874 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.659 -2.579 -1.868 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.052 -1.375 -3.080 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -8.692 -3.065 -4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.382 -4.126 -2.761 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.296 -2.307 -1.228 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.087 -3.269 -3.738 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.922 -1.745 -4.058 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.694 0.095 -2.012 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.114 0.205 -3.057 1.00 0.00 H new ATOM 534 N ASN A 40 -6.202 -5.555 -5.513 1.00 0.00 N ATOM 535 CA ASN A 40 -6.037 -6.334 -6.775 1.00 0.00 C ATOM 536 C ASN A 40 -6.598 -5.507 -7.936 1.00 0.00 C ATOM 537 O ASN A 40 -5.851 -5.317 -8.882 1.00 0.00 O ATOM 538 CB ASN A 40 -6.788 -7.666 -6.628 1.00 0.00 C ATOM 539 CG ASN A 40 -5.958 -8.540 -5.682 1.00 0.00 C ATOM 540 OD1 ASN A 40 -4.942 -9.086 -6.070 1.00 0.00 O ATOM 541 ND2 ASN A 40 -6.338 -8.694 -4.443 1.00 0.00 N ATOM 542 OXT ASN A 40 -7.746 -5.111 -7.803 1.00 0.00 O ATOM 0 H ASN A 40 -7.138 -5.172 -5.378 1.00 0.00 H new ATOM 0 HA ASN A 40 -4.987 -6.546 -6.975 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -7.788 -7.504 -6.226 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.908 -8.151 -7.597 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -5.785 -9.269 -3.808 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -7.188 -8.240 -4.110 1.00 0.00 H new