USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 227 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 38 CYS SG : rot -160:sc= -0.439 USER MOD Set 1.2: A 40 ASN : amide:sc= -0.461 X(o=-0.9,f=-0.45) USER MOD Set 2.1: A 5 HIS : no HE2:sc= -10.5! C(o=-29!,f=-32!) USER MOD Set 2.2: A 7 CYS SG : rot 57:sc= -6.51! USER MOD Set 2.3: A 9 CYS SG : rot -151:sc= -1.06 USER MOD Set 2.4: A 14 CYS SG : rot -98:sc= -2.41! USER MOD Set 2.5: A 20 CYS SG : rot -43:sc= -1.08 USER MOD Set 2.6: A 24 CYS SG : rot 13:sc= -3.43! USER MOD Set 2.7: A 26 CYS SG : rot 116:sc= -0.22 USER MOD Set 2.8: A 30 CYS SG : rot 180:sc= -3.88! USER MOD Set 3.1: A 15 LYS NZ :NH3+ -157:sc= -0.102 (180deg=0) USER MOD Set 3.2: A 16 ASN : amide:sc= -9.07! C(o=-9.2!,f=-9.5!) USER MOD Set 4.1: A 11 CYS SG : rot 173:sc= -0.525 USER MOD Set 4.2: A 36 CYS SG : rot 178:sc= -2.56! USER MOD Single : A 2 ASN : amide:sc= -1.71 K(o=-1.7,f=-5.3!) USER MOD Single : A 8 GLN : amide:sc= -0.174 K(o=-0.17,f=-1.3!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -136:sc= 1.1 USER MOD Single : A 17 ASN : amide:sc= -0.0259 X(o=-0.026,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.881 K(o=-0.88,f=-0.026) USER MOD Single : A 21 GLN : amide:sc= -4.3! C(o=-4.3!,f=-8.1!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 46:sc= 0.553 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0983 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 -0.268 11.874 -1.153 1.00 0.00 N ATOM 21 CA ASN A 2 -0.065 10.945 -2.302 1.00 0.00 C ATOM 22 C ASN A 2 0.631 9.668 -1.826 1.00 0.00 C ATOM 23 O ASN A 2 0.354 9.162 -0.756 1.00 0.00 O ATOM 24 CB ASN A 2 0.823 11.711 -3.281 1.00 0.00 C ATOM 25 CG ASN A 2 0.557 11.215 -4.704 1.00 0.00 C ATOM 26 OD1 ASN A 2 -0.385 10.485 -4.938 1.00 0.00 O ATOM 27 ND2 ASN A 2 1.353 11.584 -5.669 1.00 0.00 N ATOM 0 HA ASN A 2 -1.005 10.642 -2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.620 12.780 -3.213 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.873 11.569 -3.025 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.185 11.259 -6.621 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.144 12.197 -5.471 1.00 0.00 H new ATOM 34 N GLU A 3 1.534 9.140 -2.608 1.00 0.00 N ATOM 35 CA GLU A 3 2.243 7.896 -2.188 1.00 0.00 C ATOM 36 C GLU A 3 3.680 8.213 -1.830 1.00 0.00 C ATOM 37 O GLU A 3 4.571 7.395 -1.946 1.00 0.00 O ATOM 38 CB GLU A 3 2.187 6.967 -3.395 1.00 0.00 C ATOM 39 CG GLU A 3 3.053 7.540 -4.519 1.00 0.00 C ATOM 40 CD GLU A 3 2.175 7.860 -5.729 1.00 0.00 C ATOM 41 OE1 GLU A 3 1.185 8.552 -5.552 1.00 0.00 O ATOM 42 OE2 GLU A 3 2.507 7.409 -6.812 1.00 0.00 O ATOM 0 H GLU A 3 1.811 9.514 -3.516 1.00 0.00 H new ATOM 0 HA GLU A 3 1.785 7.441 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.540 5.973 -3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.157 6.856 -3.735 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.561 8.442 -4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.826 6.824 -4.797 1.00 0.00 H new ATOM 49 N GLY A 4 3.887 9.382 -1.344 1.00 0.00 N ATOM 50 CA GLY A 4 5.246 9.783 -0.899 1.00 0.00 C ATOM 51 C GLY A 4 5.278 9.492 0.587 1.00 0.00 C ATOM 52 O GLY A 4 5.600 10.331 1.404 1.00 0.00 O ATOM 0 H GLY A 4 3.168 10.097 -1.230 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.016 9.220 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.430 10.839 -1.098 1.00 0.00 H new ATOM 56 N HIS A 5 4.868 8.306 0.934 1.00 0.00 N ATOM 57 CA HIS A 5 4.777 7.933 2.366 1.00 0.00 C ATOM 58 C HIS A 5 5.410 6.576 2.641 1.00 0.00 C ATOM 59 O HIS A 5 5.954 5.930 1.767 1.00 0.00 O ATOM 60 CB HIS A 5 3.261 7.845 2.602 1.00 0.00 C ATOM 61 CG HIS A 5 2.642 6.712 1.784 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.378 5.856 0.968 1.00 0.00 N ATOM 63 CD2 HIS A 5 1.345 6.257 1.684 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.523 4.950 0.455 1.00 0.00 C ATOM 65 NE2 HIS A 5 1.282 5.154 0.858 1.00 0.00 N ATOM 0 H HIS A 5 4.590 7.575 0.279 1.00 0.00 H new ATOM 0 HA HIS A 5 5.296 8.643 3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.064 7.683 3.662 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.792 8.791 2.332 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.381 5.906 0.791 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.497 6.702 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.818 4.150 -0.208 1.00 0.00 H new ATOM 73 N GLU A 6 5.292 6.112 3.846 1.00 0.00 N ATOM 74 CA GLU A 6 5.807 4.763 4.148 1.00 0.00 C ATOM 75 C GLU A 6 4.653 3.812 3.916 1.00 0.00 C ATOM 76 O GLU A 6 3.592 3.968 4.487 1.00 0.00 O ATOM 77 CB GLU A 6 6.224 4.755 5.608 1.00 0.00 C ATOM 78 CG GLU A 6 5.057 5.211 6.484 1.00 0.00 C ATOM 79 CD GLU A 6 5.483 6.423 7.312 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.219 7.244 6.788 1.00 0.00 O ATOM 81 OE2 GLU A 6 5.068 6.510 8.455 1.00 0.00 O ATOM 0 H GLU A 6 4.864 6.607 4.629 1.00 0.00 H new ATOM 0 HA GLU A 6 6.660 4.477 3.533 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.540 3.753 5.900 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.080 5.414 5.755 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.199 5.466 5.862 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.744 4.400 7.142 1.00 0.00 H new ATOM 88 N CYS A 7 4.826 2.853 3.077 1.00 0.00 N ATOM 89 CA CYS A 7 3.700 1.920 2.808 1.00 0.00 C ATOM 90 C CYS A 7 3.074 1.500 4.134 1.00 0.00 C ATOM 91 O CYS A 7 3.720 0.902 4.971 1.00 0.00 O ATOM 92 CB CYS A 7 4.321 0.741 2.074 1.00 0.00 C ATOM 93 SG CYS A 7 2.998 -0.326 1.464 1.00 0.00 S ATOM 0 H CYS A 7 5.687 2.666 2.564 1.00 0.00 H new ATOM 0 HA CYS A 7 2.905 2.365 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.935 1.093 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.978 0.184 2.742 1.00 0.00 H new ATOM 0 HG CYS A 7 2.203 0.362 0.699 1.00 0.00 H new ATOM 98 N GLN A 8 1.829 1.837 4.355 1.00 0.00 N ATOM 99 CA GLN A 8 1.205 1.474 5.664 1.00 0.00 C ATOM 100 C GLN A 8 0.006 0.549 5.475 1.00 0.00 C ATOM 101 O GLN A 8 -0.968 0.623 6.196 1.00 0.00 O ATOM 102 CB GLN A 8 0.769 2.803 6.280 1.00 0.00 C ATOM 103 CG GLN A 8 1.912 3.364 7.129 1.00 0.00 C ATOM 104 CD GLN A 8 1.338 4.183 8.285 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.337 3.814 8.867 1.00 0.00 O ATOM 106 NE2 GLN A 8 1.933 5.286 8.646 1.00 0.00 N ATOM 0 H GLN A 8 1.227 2.338 3.701 1.00 0.00 H new ATOM 0 HA GLN A 8 1.904 0.933 6.302 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.502 3.511 5.495 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.119 2.658 6.895 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.525 2.550 7.516 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.562 3.988 6.515 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.773 5.596 8.158 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.558 5.839 9.417 1.00 0.00 H new ATOM 115 N CYS A 9 0.072 -0.330 4.524 1.00 0.00 N ATOM 116 CA CYS A 9 -1.058 -1.267 4.306 1.00 0.00 C ATOM 117 C CYS A 9 -0.724 -2.624 4.932 1.00 0.00 C ATOM 118 O CYS A 9 0.415 -3.048 4.939 1.00 0.00 O ATOM 119 CB CYS A 9 -1.151 -1.381 2.797 1.00 0.00 C ATOM 120 SG CYS A 9 -1.330 0.261 2.072 1.00 0.00 S ATOM 0 H CYS A 9 0.860 -0.442 3.886 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.993 -0.931 4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.258 -1.867 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.001 -2.005 2.522 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.992 0.173 0.957 1.00 0.00 H new ATOM 125 N GLN A 10 -1.698 -3.309 5.463 1.00 0.00 N ATOM 126 CA GLN A 10 -1.414 -4.632 6.091 1.00 0.00 C ATOM 127 C GLN A 10 -1.726 -5.770 5.116 1.00 0.00 C ATOM 128 O GLN A 10 -1.998 -6.885 5.518 1.00 0.00 O ATOM 129 CB GLN A 10 -2.337 -4.700 7.309 1.00 0.00 C ATOM 130 CG GLN A 10 -1.516 -5.056 8.551 1.00 0.00 C ATOM 131 CD GLN A 10 -2.436 -5.131 9.773 1.00 0.00 C ATOM 132 OE1 GLN A 10 -2.702 -6.201 10.283 1.00 0.00 O ATOM 133 NE2 GLN A 10 -2.935 -4.030 10.270 1.00 0.00 N ATOM 0 H GLN A 10 -2.674 -3.013 5.490 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.365 -4.736 6.366 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.838 -3.743 7.453 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.115 -5.446 7.148 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.012 -6.011 8.404 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.740 -4.308 8.713 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.712 -3.131 9.843 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.547 -4.070 11.085 1.00 0.00 H new ATOM 142 N CYS A 11 -1.689 -5.505 3.836 1.00 0.00 N ATOM 143 CA CYS A 11 -1.979 -6.553 2.847 1.00 0.00 C ATOM 144 C CYS A 11 -0.736 -7.404 2.608 1.00 0.00 C ATOM 145 O CYS A 11 0.347 -7.081 3.042 1.00 0.00 O ATOM 146 CB CYS A 11 -2.322 -5.794 1.566 1.00 0.00 C ATOM 147 SG CYS A 11 -3.293 -4.301 1.909 1.00 0.00 S ATOM 0 H CYS A 11 -1.466 -4.591 3.441 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.780 -7.216 3.175 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.403 -5.519 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.882 -6.446 0.896 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.433 -3.614 0.815 1.00 0.00 H new ATOM 152 N GLY A 12 -0.882 -8.472 1.897 1.00 0.00 N ATOM 153 CA GLY A 12 0.292 -9.335 1.599 1.00 0.00 C ATOM 154 C GLY A 12 1.151 -8.650 0.535 1.00 0.00 C ATOM 155 O GLY A 12 2.253 -9.069 0.246 1.00 0.00 O ATOM 0 H GLY A 12 -1.767 -8.792 1.504 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.876 -9.504 2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.038 -10.312 1.246 1.00 0.00 H new ATOM 159 N SER A 13 0.649 -7.591 -0.049 1.00 0.00 N ATOM 160 CA SER A 13 1.429 -6.870 -1.094 1.00 0.00 C ATOM 161 C SER A 13 2.294 -5.784 -0.446 1.00 0.00 C ATOM 162 O SER A 13 3.381 -5.494 -0.897 1.00 0.00 O ATOM 163 CB SER A 13 0.379 -6.243 -2.012 1.00 0.00 C ATOM 164 OG SER A 13 0.592 -6.683 -3.351 1.00 0.00 O ATOM 0 H SER A 13 -0.269 -7.196 0.155 1.00 0.00 H new ATOM 0 HA SER A 13 2.102 -7.532 -1.640 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.621 -6.522 -1.681 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.440 -5.156 -1.962 1.00 0.00 H new ATOM 0 HG SER A 13 0.513 -5.921 -3.962 1.00 0.00 H new ATOM 170 N CYS A 14 1.819 -5.174 0.602 1.00 0.00 N ATOM 171 CA CYS A 14 2.598 -4.122 1.264 1.00 0.00 C ATOM 172 C CYS A 14 3.347 -4.705 2.465 1.00 0.00 C ATOM 173 O CYS A 14 4.537 -4.525 2.624 1.00 0.00 O ATOM 174 CB CYS A 14 1.521 -3.151 1.714 1.00 0.00 C ATOM 175 SG CYS A 14 0.751 -2.385 0.261 1.00 0.00 S ATOM 0 H CYS A 14 0.912 -5.370 1.025 1.00 0.00 H new ATOM 0 HA CYS A 14 3.355 -3.660 0.630 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.769 -3.674 2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.953 -2.384 2.356 1.00 0.00 H new ATOM 0 HG CYS A 14 1.277 -1.214 0.058 1.00 0.00 H new ATOM 180 N LYS A 15 2.644 -5.397 3.311 1.00 0.00 N ATOM 181 CA LYS A 15 3.277 -6.000 4.520 1.00 0.00 C ATOM 182 C LYS A 15 4.660 -6.597 4.204 1.00 0.00 C ATOM 183 O LYS A 15 5.576 -6.483 4.993 1.00 0.00 O ATOM 184 CB LYS A 15 2.293 -7.088 4.977 1.00 0.00 C ATOM 185 CG LYS A 15 2.516 -8.376 4.179 1.00 0.00 C ATOM 186 CD LYS A 15 1.679 -9.503 4.787 1.00 0.00 C ATOM 187 CE LYS A 15 2.164 -9.790 6.211 1.00 0.00 C ATOM 188 NZ LYS A 15 2.742 -11.162 6.152 1.00 0.00 N ATOM 0 H LYS A 15 1.644 -5.575 3.218 1.00 0.00 H new ATOM 0 HA LYS A 15 3.456 -5.254 5.294 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.425 -7.284 6.041 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.268 -6.741 4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.238 -8.223 3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.572 -8.646 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.626 -9.222 4.800 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.761 -10.402 4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.909 -9.061 6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.343 -9.738 6.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.736 -11.582 7.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.174 -11.751 5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.720 -11.112 5.802 1.00 0.00 H new ATOM 202 N ASN A 16 4.831 -7.243 3.075 1.00 0.00 N ATOM 203 CA ASN A 16 6.174 -7.836 2.775 1.00 0.00 C ATOM 204 C ASN A 16 6.680 -7.433 1.382 1.00 0.00 C ATOM 205 O ASN A 16 7.854 -7.177 1.198 1.00 0.00 O ATOM 206 CB ASN A 16 5.987 -9.356 2.863 1.00 0.00 C ATOM 207 CG ASN A 16 4.663 -9.768 2.216 1.00 0.00 C ATOM 208 OD1 ASN A 16 4.444 -9.533 1.046 1.00 0.00 O ATOM 209 ND2 ASN A 16 3.767 -10.391 2.932 1.00 0.00 N ATOM 0 H ASN A 16 4.116 -7.384 2.362 1.00 0.00 H new ATOM 0 HA ASN A 16 6.922 -7.475 3.480 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.815 -9.860 2.365 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.003 -9.671 3.906 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.885 -10.679 2.508 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.949 -10.590 3.916 1.00 0.00 H new ATOM 216 N ASN A 17 5.824 -7.374 0.400 1.00 0.00 N ATOM 217 CA ASN A 17 6.294 -6.985 -0.965 1.00 0.00 C ATOM 218 C ASN A 17 6.812 -5.549 -0.942 1.00 0.00 C ATOM 219 O ASN A 17 6.053 -4.602 -0.979 1.00 0.00 O ATOM 220 CB ASN A 17 5.066 -7.107 -1.866 1.00 0.00 C ATOM 221 CG ASN A 17 5.344 -8.117 -2.981 1.00 0.00 C ATOM 222 OD1 ASN A 17 5.218 -7.800 -4.147 1.00 0.00 O ATOM 223 ND2 ASN A 17 5.717 -9.329 -2.670 1.00 0.00 N ATOM 0 H ASN A 17 4.827 -7.576 0.479 1.00 0.00 H new ATOM 0 HA ASN A 17 7.110 -7.614 -1.320 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.203 -7.425 -1.281 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.819 -6.136 -2.295 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.903 -10.010 -3.406 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.823 -9.595 -1.691 1.00 0.00 H new ATOM 230 N GLU A 18 8.105 -5.381 -0.878 1.00 0.00 N ATOM 231 CA GLU A 18 8.670 -4.005 -0.849 1.00 0.00 C ATOM 232 C GLU A 18 8.711 -3.420 -2.258 1.00 0.00 C ATOM 233 O GLU A 18 9.263 -2.361 -2.485 1.00 0.00 O ATOM 234 CB GLU A 18 10.081 -4.158 -0.281 1.00 0.00 C ATOM 235 CG GLU A 18 10.887 -5.117 -1.158 1.00 0.00 C ATOM 236 CD GLU A 18 11.301 -6.339 -0.333 1.00 0.00 C ATOM 237 OE1 GLU A 18 11.818 -6.148 0.755 1.00 0.00 O ATOM 238 OE2 GLU A 18 11.092 -7.444 -0.805 1.00 0.00 O ATOM 0 H GLU A 18 8.791 -6.135 -0.845 1.00 0.00 H new ATOM 0 HA GLU A 18 8.067 -3.327 -0.245 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.574 -3.187 -0.239 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.034 -4.536 0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.292 -5.429 -2.016 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.771 -4.613 -1.549 1.00 0.00 H new ATOM 245 N GLN A 19 8.132 -4.096 -3.208 1.00 0.00 N ATOM 246 CA GLN A 19 8.141 -3.565 -4.601 1.00 0.00 C ATOM 247 C GLN A 19 7.126 -2.440 -4.738 1.00 0.00 C ATOM 248 O GLN A 19 7.213 -1.593 -5.605 1.00 0.00 O ATOM 249 CB GLN A 19 7.764 -4.750 -5.491 1.00 0.00 C ATOM 250 CG GLN A 19 8.449 -4.607 -6.851 1.00 0.00 C ATOM 251 CD GLN A 19 7.574 -5.245 -7.932 1.00 0.00 C ATOM 252 OE1 GLN A 19 7.660 -4.887 -9.090 1.00 0.00 O ATOM 253 NE2 GLN A 19 6.729 -6.184 -7.602 1.00 0.00 N ATOM 0 H GLN A 19 7.655 -4.989 -3.084 1.00 0.00 H new ATOM 0 HA GLN A 19 9.111 -3.152 -4.878 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.065 -5.684 -5.017 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.682 -4.792 -5.620 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.615 -3.554 -7.077 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.427 -5.087 -6.830 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.656 -6.486 -6.630 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.142 -6.616 -8.316 1.00 0.00 H new ATOM 262 N CYS A 20 6.166 -2.440 -3.881 1.00 0.00 N ATOM 263 CA CYS A 20 5.112 -1.401 -3.910 1.00 0.00 C ATOM 264 C CYS A 20 5.057 -0.661 -2.571 1.00 0.00 C ATOM 265 O CYS A 20 4.175 0.138 -2.325 1.00 0.00 O ATOM 266 CB CYS A 20 3.838 -2.199 -4.150 1.00 0.00 C ATOM 267 SG CYS A 20 3.381 -3.107 -2.653 1.00 0.00 S ATOM 0 H CYS A 20 6.060 -3.133 -3.140 1.00 0.00 H new ATOM 0 HA CYS A 20 5.278 -0.636 -4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.029 -1.528 -4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.986 -2.895 -4.976 1.00 0.00 H new ATOM 0 HG CYS A 20 4.444 -3.638 -2.126 1.00 0.00 H new ATOM 272 N GLN A 21 5.998 -0.924 -1.706 1.00 0.00 N ATOM 273 CA GLN A 21 6.011 -0.242 -0.382 1.00 0.00 C ATOM 274 C GLN A 21 6.746 1.098 -0.478 1.00 0.00 C ATOM 275 O GLN A 21 7.298 1.575 0.494 1.00 0.00 O ATOM 276 CB GLN A 21 6.783 -1.183 0.539 1.00 0.00 C ATOM 277 CG GLN A 21 5.852 -2.273 1.069 1.00 0.00 C ATOM 278 CD GLN A 21 6.639 -3.200 1.997 1.00 0.00 C ATOM 279 OE1 GLN A 21 6.814 -4.367 1.703 1.00 0.00 O ATOM 280 NE2 GLN A 21 7.126 -2.729 3.112 1.00 0.00 N ATOM 0 H GLN A 21 6.760 -1.584 -1.860 1.00 0.00 H new ATOM 0 HA GLN A 21 5.003 -0.036 -0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.614 -1.634 -0.002 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.211 -0.622 1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.017 -1.824 1.607 1.00 0.00 H new ATOM 0 HG3 GLN A 21 5.430 -2.841 0.240 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.980 -1.750 3.359 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.653 -3.339 3.736 1.00 0.00 H new ATOM 289 N LYS A 22 6.783 1.706 -1.634 1.00 0.00 N ATOM 290 CA LYS A 22 7.517 3.001 -1.741 1.00 0.00 C ATOM 291 C LYS A 22 6.835 3.981 -2.692 1.00 0.00 C ATOM 292 O LYS A 22 7.327 5.066 -2.927 1.00 0.00 O ATOM 293 CB LYS A 22 8.899 2.629 -2.270 1.00 0.00 C ATOM 294 CG LYS A 22 8.755 1.824 -3.563 1.00 0.00 C ATOM 295 CD LYS A 22 9.635 0.576 -3.490 1.00 0.00 C ATOM 296 CE LYS A 22 11.036 0.905 -4.013 1.00 0.00 C ATOM 297 NZ LYS A 22 11.607 -0.404 -4.432 1.00 0.00 N ATOM 0 H LYS A 22 6.346 1.371 -2.493 1.00 0.00 H new ATOM 0 HA LYS A 22 7.552 3.506 -0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.483 3.530 -2.454 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.440 2.045 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.714 1.539 -3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.043 2.435 -4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.694 0.220 -2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.194 -0.227 -4.081 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.991 1.602 -4.850 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.646 1.373 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.568 -0.261 -4.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.643 -1.045 -3.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.009 -0.822 -5.173 1.00 0.00 H new ATOM 311 N SER A 23 5.713 3.631 -3.238 1.00 0.00 N ATOM 312 CA SER A 23 5.038 4.591 -4.164 1.00 0.00 C ATOM 313 C SER A 23 3.558 4.276 -4.340 1.00 0.00 C ATOM 314 O SER A 23 2.987 4.457 -5.397 1.00 0.00 O ATOM 315 CB SER A 23 5.783 4.474 -5.490 1.00 0.00 C ATOM 316 OG SER A 23 6.659 5.584 -5.635 1.00 0.00 O ATOM 0 H SER A 23 5.235 2.742 -3.093 1.00 0.00 H new ATOM 0 HA SER A 23 5.073 5.604 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.349 3.543 -5.522 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.074 4.445 -6.317 1.00 0.00 H new ATOM 0 HG SER A 23 7.144 5.730 -4.796 1.00 0.00 H new ATOM 322 N CYS A 24 2.936 3.836 -3.303 1.00 0.00 N ATOM 323 CA CYS A 24 1.504 3.533 -3.350 1.00 0.00 C ATOM 324 C CYS A 24 0.751 4.669 -2.658 1.00 0.00 C ATOM 325 O CYS A 24 1.056 5.047 -1.554 1.00 0.00 O ATOM 326 CB CYS A 24 1.441 2.199 -2.624 1.00 0.00 C ATOM 327 SG CYS A 24 1.260 2.411 -0.847 1.00 0.00 S ATOM 0 H CYS A 24 3.376 3.670 -2.398 1.00 0.00 H new ATOM 0 HA CYS A 24 1.049 3.459 -4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.603 1.616 -3.007 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.347 1.630 -2.831 1.00 0.00 H new ATOM 0 HG CYS A 24 0.941 3.644 -0.587 1.00 0.00 H new ATOM 332 N SER A 25 -0.194 5.260 -3.327 1.00 0.00 N ATOM 333 CA SER A 25 -0.919 6.422 -2.722 1.00 0.00 C ATOM 334 C SER A 25 -1.777 6.013 -1.531 1.00 0.00 C ATOM 335 O SER A 25 -2.550 6.802 -1.027 1.00 0.00 O ATOM 336 CB SER A 25 -1.787 6.978 -3.849 1.00 0.00 C ATOM 337 OG SER A 25 -2.759 6.008 -4.216 1.00 0.00 O ATOM 0 H SER A 25 -0.500 4.995 -4.263 1.00 0.00 H new ATOM 0 HA SER A 25 -0.218 7.159 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.277 7.897 -3.527 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.167 7.232 -4.709 1.00 0.00 H new ATOM 0 HG SER A 25 -3.319 6.363 -4.938 1.00 0.00 H new ATOM 343 N CYS A 26 -1.648 4.817 -1.047 1.00 0.00 N ATOM 344 CA CYS A 26 -2.448 4.430 0.119 1.00 0.00 C ATOM 345 C CYS A 26 -2.255 5.453 1.236 1.00 0.00 C ATOM 346 O CYS A 26 -1.197 5.527 1.826 1.00 0.00 O ATOM 347 CB CYS A 26 -1.855 3.098 0.515 1.00 0.00 C ATOM 348 SG CYS A 26 -2.547 1.809 -0.548 1.00 0.00 S ATOM 0 H CYS A 26 -1.023 4.098 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.518 4.377 -0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.770 3.125 0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.076 2.883 1.561 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.599 1.283 -1.265 1.00 0.00 H new ATOM 353 N PRO A 27 -3.285 6.202 1.501 1.00 0.00 N ATOM 354 CA PRO A 27 -3.215 7.220 2.575 1.00 0.00 C ATOM 355 C PRO A 27 -3.023 6.522 3.902 1.00 0.00 C ATOM 356 O PRO A 27 -3.964 6.011 4.450 1.00 0.00 O ATOM 357 CB PRO A 27 -4.568 7.925 2.489 1.00 0.00 C ATOM 358 CG PRO A 27 -5.465 6.930 1.827 1.00 0.00 C ATOM 359 CD PRO A 27 -4.599 6.172 0.856 1.00 0.00 C ATOM 0 HA PRO A 27 -2.389 7.925 2.476 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.938 8.197 3.478 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.500 8.846 1.910 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.910 6.257 2.560 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.286 7.428 1.311 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.954 5.152 0.709 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.579 6.647 -0.125 1.00 0.00 H new ATOM 367 N THR A 28 -1.785 6.483 4.363 1.00 0.00 N ATOM 368 CA THR A 28 -1.394 5.777 5.631 1.00 0.00 C ATOM 369 C THR A 28 -2.538 5.696 6.609 1.00 0.00 C ATOM 370 O THR A 28 -2.589 6.298 7.664 1.00 0.00 O ATOM 371 CB THR A 28 -0.221 6.569 6.196 1.00 0.00 C ATOM 372 OG1 THR A 28 -0.448 7.959 5.999 1.00 0.00 O ATOM 373 CG2 THR A 28 1.052 6.145 5.470 1.00 0.00 C ATOM 0 H THR A 28 -1.001 6.932 3.889 1.00 0.00 H new ATOM 0 HA THR A 28 -1.118 4.741 5.436 1.00 0.00 H new ATOM 0 HB THR A 28 -0.118 6.374 7.264 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.305 8.468 6.364 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.900 6.705 5.865 1.00 0.00 H new ATOM 0 HG22 THR A 28 1.219 5.079 5.621 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.948 6.348 4.404 1.00 0.00 H new ATOM 381 N GLY A 29 -3.428 4.899 6.194 1.00 0.00 N ATOM 382 CA GLY A 29 -4.664 4.575 6.920 1.00 0.00 C ATOM 383 C GLY A 29 -5.241 3.287 6.308 1.00 0.00 C ATOM 384 O GLY A 29 -6.130 2.679 6.869 1.00 0.00 O ATOM 0 H GLY A 29 -3.351 4.410 5.302 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.459 4.436 7.981 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.381 5.392 6.838 1.00 0.00 H new ATOM 388 N CYS A 30 -4.761 2.867 5.138 1.00 0.00 N ATOM 389 CA CYS A 30 -5.328 1.639 4.517 1.00 0.00 C ATOM 390 C CYS A 30 -5.320 0.463 5.493 1.00 0.00 C ATOM 391 O CYS A 30 -4.331 -0.221 5.667 1.00 0.00 O ATOM 392 CB CYS A 30 -4.430 1.361 3.322 1.00 0.00 C ATOM 393 SG CYS A 30 -5.286 0.273 2.160 1.00 0.00 S ATOM 0 H CYS A 30 -4.017 3.323 4.610 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.370 1.775 4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.162 2.296 2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.501 0.897 3.653 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.517 0.038 1.139 1.00 0.00 H new ATOM 398 N ASN A 31 -6.440 0.215 6.104 1.00 0.00 N ATOM 399 CA ASN A 31 -6.558 -0.929 7.053 1.00 0.00 C ATOM 400 C ASN A 31 -7.537 -1.943 6.461 1.00 0.00 C ATOM 401 O ASN A 31 -7.158 -3.012 6.027 1.00 0.00 O ATOM 402 CB ASN A 31 -7.111 -0.328 8.346 1.00 0.00 C ATOM 403 CG ASN A 31 -5.999 -0.256 9.395 1.00 0.00 C ATOM 404 OD1 ASN A 31 -6.114 -0.832 10.458 1.00 0.00 O ATOM 405 ND2 ASN A 31 -4.920 0.430 9.139 1.00 0.00 N ATOM 0 H ASN A 31 -7.293 0.762 5.987 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.612 -1.438 7.236 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.509 0.668 8.155 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.936 -0.935 8.717 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.173 0.483 9.831 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.823 0.914 8.246 1.00 0.00 H new ATOM 412 N SER A 32 -8.790 -1.587 6.398 1.00 0.00 N ATOM 413 CA SER A 32 -9.795 -2.497 5.784 1.00 0.00 C ATOM 414 C SER A 32 -9.882 -2.155 4.303 1.00 0.00 C ATOM 415 O SER A 32 -10.679 -1.341 3.884 1.00 0.00 O ATOM 416 CB SER A 32 -11.116 -2.197 6.494 1.00 0.00 C ATOM 417 OG SER A 32 -10.865 -1.382 7.631 1.00 0.00 O ATOM 0 H SER A 32 -9.161 -0.703 6.746 1.00 0.00 H new ATOM 0 HA SER A 32 -9.544 -3.553 5.882 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.801 -1.691 5.814 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.598 -3.126 6.798 1.00 0.00 H new ATOM 0 HG SER A 32 -11.710 -1.187 8.087 1.00 0.00 H new ATOM 423 N ASP A 33 -9.044 -2.757 3.514 1.00 0.00 N ATOM 424 CA ASP A 33 -9.043 -2.460 2.066 1.00 0.00 C ATOM 425 C ASP A 33 -8.676 -3.711 1.286 1.00 0.00 C ATOM 426 O ASP A 33 -7.574 -3.860 0.799 1.00 0.00 O ATOM 427 CB ASP A 33 -7.982 -1.381 1.877 1.00 0.00 C ATOM 428 CG ASP A 33 -8.230 -0.241 2.867 1.00 0.00 C ATOM 429 OD1 ASP A 33 -8.980 0.658 2.525 1.00 0.00 O ATOM 430 OD2 ASP A 33 -7.666 -0.287 3.947 1.00 0.00 O ATOM 0 H ASP A 33 -8.356 -3.447 3.815 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.019 -2.130 1.709 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.989 -1.802 2.032 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.011 -1.002 0.855 1.00 0.00 H new ATOM 435 N ASP A 34 -9.611 -4.600 1.149 1.00 0.00 N ATOM 436 CA ASP A 34 -9.361 -5.848 0.379 1.00 0.00 C ATOM 437 C ASP A 34 -9.560 -5.587 -1.107 1.00 0.00 C ATOM 438 O ASP A 34 -9.729 -6.482 -1.912 1.00 0.00 O ATOM 439 CB ASP A 34 -10.355 -6.880 0.909 1.00 0.00 C ATOM 440 CG ASP A 34 -11.747 -6.588 0.344 1.00 0.00 C ATOM 441 OD1 ASP A 34 -11.905 -6.678 -0.862 1.00 0.00 O ATOM 442 OD2 ASP A 34 -12.629 -6.276 1.127 1.00 0.00 O ATOM 0 H ASP A 34 -10.549 -4.517 1.541 1.00 0.00 H new ATOM 0 HA ASP A 34 -8.339 -6.208 0.499 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.039 -7.884 0.625 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.380 -6.850 1.998 1.00 0.00 H new ATOM 447 N LYS A 35 -9.462 -4.354 -1.455 1.00 0.00 N ATOM 448 CA LYS A 35 -9.545 -3.929 -2.866 1.00 0.00 C ATOM 449 C LYS A 35 -8.199 -3.304 -3.163 1.00 0.00 C ATOM 450 O LYS A 35 -8.061 -2.345 -3.897 1.00 0.00 O ATOM 451 CB LYS A 35 -10.675 -2.899 -2.941 1.00 0.00 C ATOM 452 CG LYS A 35 -11.937 -3.561 -3.501 1.00 0.00 C ATOM 453 CD LYS A 35 -13.005 -3.634 -2.408 1.00 0.00 C ATOM 454 CE LYS A 35 -13.254 -2.234 -1.840 1.00 0.00 C ATOM 455 NZ LYS A 35 -13.245 -2.413 -0.361 1.00 0.00 N ATOM 0 H LYS A 35 -9.322 -3.589 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.753 -4.728 -3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.875 -2.491 -1.950 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.378 -2.064 -3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -12.311 -2.992 -4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.704 -4.562 -3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -13.930 -4.042 -2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.682 -4.308 -1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.480 -1.535 -2.158 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -14.207 -1.832 -2.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.409 -1.496 0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.996 -3.078 -0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.323 -2.790 -0.063 1.00 0.00 H new ATOM 469 N CYS A 36 -7.206 -3.876 -2.545 1.00 0.00 N ATOM 470 CA CYS A 36 -5.808 -3.400 -2.691 1.00 0.00 C ATOM 471 C CYS A 36 -4.936 -4.491 -3.246 1.00 0.00 C ATOM 472 O CYS A 36 -4.183 -5.116 -2.526 1.00 0.00 O ATOM 473 CB CYS A 36 -5.290 -3.109 -1.305 1.00 0.00 C ATOM 474 SG CYS A 36 -3.715 -2.226 -1.438 1.00 0.00 S ATOM 0 H CYS A 36 -7.312 -4.679 -1.925 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.789 -2.532 -3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.012 -2.509 -0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.155 -4.038 -0.751 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.281 -1.931 -0.249 1.00 0.00 H new ATOM 479 N PRO A 37 -5.008 -4.635 -4.503 1.00 0.00 N ATOM 480 CA PRO A 37 -4.176 -5.580 -5.208 1.00 0.00 C ATOM 481 C PRO A 37 -3.009 -4.767 -5.731 1.00 0.00 C ATOM 482 O PRO A 37 -2.497 -4.958 -6.818 1.00 0.00 O ATOM 483 CB PRO A 37 -5.143 -6.104 -6.272 1.00 0.00 C ATOM 484 CG PRO A 37 -6.217 -5.041 -6.390 1.00 0.00 C ATOM 485 CD PRO A 37 -5.870 -3.944 -5.432 1.00 0.00 C ATOM 0 HA PRO A 37 -3.743 -6.419 -4.663 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -4.635 -6.258 -7.224 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.569 -7.064 -5.979 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.268 -4.658 -7.409 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -7.197 -5.458 -6.157 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.362 -3.115 -5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.753 -3.532 -4.943 1.00 0.00 H new ATOM 493 N CYS A 38 -2.618 -3.819 -4.913 1.00 0.00 N ATOM 494 CA CYS A 38 -1.515 -2.893 -5.243 1.00 0.00 C ATOM 495 C CYS A 38 -0.161 -3.528 -5.043 1.00 0.00 C ATOM 496 O CYS A 38 0.150 -4.138 -4.039 1.00 0.00 O ATOM 497 CB CYS A 38 -1.774 -1.734 -4.294 1.00 0.00 C ATOM 498 SG CYS A 38 -0.253 -0.902 -3.765 1.00 0.00 S ATOM 0 H CYS A 38 -3.041 -3.653 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.494 -2.589 -6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.427 -1.010 -4.782 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.305 -2.102 -3.416 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.481 -0.232 -2.674 1.00 0.00 H new ATOM 503 N GLY A 39 0.630 -3.351 -6.033 1.00 0.00 N ATOM 504 CA GLY A 39 2.013 -3.890 -6.030 1.00 0.00 C ATOM 505 C GLY A 39 2.871 -3.033 -6.961 1.00 0.00 C ATOM 506 O GLY A 39 3.956 -3.418 -7.350 1.00 0.00 O ATOM 0 H GLY A 39 0.379 -2.839 -6.879 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.422 -3.877 -5.020 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.015 -4.928 -6.362 1.00 0.00 H new ATOM 510 N ASN A 40 2.392 -1.871 -7.326 1.00 0.00 N ATOM 511 CA ASN A 40 3.190 -0.998 -8.237 1.00 0.00 C ATOM 512 C ASN A 40 4.247 -0.222 -7.440 1.00 0.00 C ATOM 513 O ASN A 40 4.013 0.026 -6.268 1.00 0.00 O ATOM 514 CB ASN A 40 2.169 -0.051 -8.885 1.00 0.00 C ATOM 515 CG ASN A 40 1.924 1.169 -7.990 1.00 0.00 C ATOM 516 OD1 ASN A 40 2.327 2.266 -8.321 1.00 0.00 O ATOM 517 ND2 ASN A 40 1.277 1.025 -6.867 1.00 0.00 N ATOM 518 OXT ASN A 40 5.271 0.110 -8.015 1.00 0.00 O ATOM 0 H ASN A 40 1.491 -1.492 -7.035 1.00 0.00 H new ATOM 0 HA ASN A 40 3.733 -1.570 -8.990 1.00 0.00 H new ATOM 0 HB2 ASN A 40 2.533 0.273 -9.860 1.00 0.00 H new ATOM 0 HB3 ASN A 40 1.231 -0.579 -9.054 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.110 1.833 -6.268 1.00 0.00 H new ATOM 0 HD22 ASN A 40 0.938 0.104 -6.588 1.00 0.00 H new