USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=16 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 7 CYS SG : rot -119:sc= -6.19! USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0.365 USER MOD Set 1.3: A 14 CYS SG : rot -105:sc= 0.0606 USER MOD Set 1.4: A 26 CYS SG : rot -171:sc= -0.348 USER MOD Set 1.5: A 30 CYS SG : rot 180:sc= -1.98 USER MOD Set 1.6: A 36 CYS SG : rot 180:sc= -2.49! USER MOD Set 1.7: A 38 CYS SG : rot 178:sc= -0.269 USER MOD Set 2.1: A 5 HIS : no HE2:sc= -13.9! C(o=-17!,f=-12!) USER MOD Set 2.2: A 24 CYS SG : rot 180:sc= -2.81! USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 GLN : amide:sc= -12.7! C(o=-13!,f=-14!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 CYS SG : rot 170:sc= 0.0801 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.437 X(o=-0.44,f=-0.081) USER MOD Single : A 17 ASN : amide:sc= -0.193 K(o=-0.19,f=-2.1!) USER MOD Single : A 19 GLN : amide:sc= -0.416 K(o=-0.42,f=-2.6!) USER MOD Single : A 20 CYS SG : rot -47:sc= -0.931! USER MOD Single : A 21 GLN : amide:sc= -4.1 K(o=-4.1,f=-5.1!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -12:sc= 0.486 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= 0.171 X(o=0.17,f=0) USER MOD Single : A 32 SER OG : rot 55:sc= 0.0906 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -2.38 K(o=-2.4,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 -0.511 11.925 -3.316 1.00 0.00 N ATOM 21 CA ASN A 2 -0.460 11.597 -1.862 1.00 0.00 C ATOM 22 C ASN A 2 0.121 10.196 -1.656 1.00 0.00 C ATOM 23 O ASN A 2 -0.341 9.438 -0.827 1.00 0.00 O ATOM 24 CB ASN A 2 -1.914 11.652 -1.391 1.00 0.00 C ATOM 25 CG ASN A 2 -2.130 12.912 -0.551 1.00 0.00 C ATOM 26 OD1 ASN A 2 -2.521 12.832 0.598 1.00 0.00 O ATOM 27 ND2 ASN A 2 -1.888 14.081 -1.077 1.00 0.00 N ATOM 0 HA ASN A 2 0.174 12.287 -1.305 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.586 11.655 -2.249 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.151 10.765 -0.803 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.027 14.927 -0.525 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.560 14.149 -2.040 1.00 0.00 H new ATOM 34 N GLU A 3 1.135 9.848 -2.402 1.00 0.00 N ATOM 35 CA GLU A 3 1.747 8.494 -2.245 1.00 0.00 C ATOM 36 C GLU A 3 3.230 8.625 -1.949 1.00 0.00 C ATOM 37 O GLU A 3 4.037 7.792 -2.311 1.00 0.00 O ATOM 38 CB GLU A 3 1.531 7.790 -3.585 1.00 0.00 C ATOM 39 CG GLU A 3 2.214 8.590 -4.697 1.00 0.00 C ATOM 40 CD GLU A 3 3.464 7.843 -5.171 1.00 0.00 C ATOM 41 OE1 GLU A 3 3.767 6.808 -4.598 1.00 0.00 O ATOM 42 OE2 GLU A 3 4.096 8.317 -6.100 1.00 0.00 O ATOM 0 H GLU A 3 1.566 10.440 -3.112 1.00 0.00 H new ATOM 0 HA GLU A 3 1.301 7.937 -1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.938 6.779 -3.547 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.465 7.697 -3.791 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.526 8.735 -5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.486 9.581 -4.332 1.00 0.00 H new ATOM 49 N GLY A 4 3.570 9.648 -1.251 1.00 0.00 N ATOM 50 CA GLY A 4 4.986 9.857 -0.852 1.00 0.00 C ATOM 51 C GLY A 4 5.066 9.446 0.605 1.00 0.00 C ATOM 52 O GLY A 4 5.546 10.170 1.456 1.00 0.00 O ATOM 0 H GLY A 4 2.923 10.368 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.658 9.257 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.280 10.899 -0.982 1.00 0.00 H new ATOM 56 N HIS A 5 4.527 8.297 0.898 1.00 0.00 N ATOM 57 CA HIS A 5 4.484 7.828 2.305 1.00 0.00 C ATOM 58 C HIS A 5 5.114 6.454 2.478 1.00 0.00 C ATOM 59 O HIS A 5 5.649 5.868 1.557 1.00 0.00 O ATOM 60 CB HIS A 5 2.985 7.736 2.604 1.00 0.00 C ATOM 61 CG HIS A 5 2.298 6.760 1.656 1.00 0.00 C ATOM 62 ND1 HIS A 5 2.975 5.961 0.739 1.00 0.00 N ATOM 63 CD2 HIS A 5 0.975 6.439 1.492 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.052 5.217 0.094 1.00 0.00 C ATOM 65 NE2 HIS A 5 0.827 5.470 0.520 1.00 0.00 N ATOM 0 H HIS A 5 4.112 7.660 0.217 1.00 0.00 H new ATOM 0 HA HIS A 5 5.037 8.496 2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.835 7.414 3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.530 8.722 2.509 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.983 5.941 0.583 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.161 6.883 2.047 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.287 4.500 -0.679 1.00 0.00 H new ATOM 73 N GLU A 6 5.003 5.917 3.654 1.00 0.00 N ATOM 74 CA GLU A 6 5.522 4.556 3.890 1.00 0.00 C ATOM 75 C GLU A 6 4.379 3.596 3.610 1.00 0.00 C ATOM 76 O GLU A 6 3.288 3.761 4.115 1.00 0.00 O ATOM 77 CB GLU A 6 5.931 4.499 5.354 1.00 0.00 C ATOM 78 CG GLU A 6 7.151 5.390 5.574 1.00 0.00 C ATOM 79 CD GLU A 6 7.543 5.369 7.054 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.858 4.710 7.818 1.00 0.00 O ATOM 81 OE2 GLU A 6 8.520 6.014 7.397 1.00 0.00 O ATOM 0 H GLU A 6 4.573 6.366 4.463 1.00 0.00 H new ATOM 0 HA GLU A 6 6.373 4.298 3.260 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.107 4.829 5.986 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.160 3.472 5.639 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.983 5.042 4.962 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.930 6.410 5.261 1.00 0.00 H new ATOM 88 N CYS A 7 4.605 2.622 2.800 1.00 0.00 N ATOM 89 CA CYS A 7 3.512 1.666 2.471 1.00 0.00 C ATOM 90 C CYS A 7 2.724 1.319 3.732 1.00 0.00 C ATOM 91 O CYS A 7 3.189 0.595 4.590 1.00 0.00 O ATOM 92 CB CYS A 7 4.230 0.451 1.913 1.00 0.00 C ATOM 93 SG CYS A 7 3.020 -0.785 1.390 1.00 0.00 S ATOM 0 H CYS A 7 5.499 2.437 2.344 1.00 0.00 H new ATOM 0 HA CYS A 7 2.790 2.069 1.761 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.855 0.742 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.892 0.029 2.669 1.00 0.00 H new ATOM 0 HG CYS A 7 3.194 -1.878 2.071 1.00 0.00 H new ATOM 98 N GLN A 8 1.539 1.852 3.862 1.00 0.00 N ATOM 99 CA GLN A 8 0.735 1.575 5.076 1.00 0.00 C ATOM 100 C GLN A 8 -0.321 0.514 4.797 1.00 0.00 C ATOM 101 O GLN A 8 -1.355 0.469 5.435 1.00 0.00 O ATOM 102 CB GLN A 8 0.080 2.908 5.404 1.00 0.00 C ATOM 103 CG GLN A 8 0.406 3.267 6.844 1.00 0.00 C ATOM 104 CD GLN A 8 1.419 4.411 6.881 1.00 0.00 C ATOM 105 OE1 GLN A 8 2.113 4.655 5.915 1.00 0.00 O ATOM 106 NE2 GLN A 8 1.532 5.127 7.965 1.00 0.00 N ATOM 0 H GLN A 8 1.097 2.466 3.178 1.00 0.00 H new ATOM 0 HA GLN A 8 1.342 1.193 5.897 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.442 3.684 4.729 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.999 2.844 5.265 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.503 3.558 7.370 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.809 2.397 7.362 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.948 4.921 8.776 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.204 5.893 8.002 1.00 0.00 H new ATOM 115 N CYS A 9 -0.074 -0.344 3.854 1.00 0.00 N ATOM 116 CA CYS A 9 -1.056 -1.399 3.540 1.00 0.00 C ATOM 117 C CYS A 9 -0.898 -2.562 4.521 1.00 0.00 C ATOM 118 O CYS A 9 0.181 -3.095 4.692 1.00 0.00 O ATOM 119 CB CYS A 9 -0.649 -1.813 2.140 1.00 0.00 C ATOM 120 SG CYS A 9 -0.994 -0.474 0.985 1.00 0.00 S ATOM 0 H CYS A 9 0.773 -0.356 3.286 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.096 -1.080 3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.412 -2.061 2.118 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.192 -2.710 1.844 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.642 -0.833 -0.214 1.00 0.00 H new ATOM 125 N GLN A 10 -1.957 -2.971 5.159 1.00 0.00 N ATOM 126 CA GLN A 10 -1.850 -4.104 6.114 1.00 0.00 C ATOM 127 C GLN A 10 -2.082 -5.411 5.357 1.00 0.00 C ATOM 128 O GLN A 10 -2.334 -6.450 5.935 1.00 0.00 O ATOM 129 CB GLN A 10 -2.962 -3.864 7.136 1.00 0.00 C ATOM 130 CG GLN A 10 -3.109 -5.096 8.025 1.00 0.00 C ATOM 131 CD GLN A 10 -3.217 -4.660 9.487 1.00 0.00 C ATOM 132 OE1 GLN A 10 -4.304 -4.518 10.013 1.00 0.00 O ATOM 133 NE2 GLN A 10 -2.128 -4.437 10.171 1.00 0.00 N ATOM 0 H GLN A 10 -2.890 -2.570 5.060 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.875 -4.170 6.596 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.730 -2.989 7.744 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.902 -3.657 6.625 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.995 -5.662 7.737 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.252 -5.757 7.894 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.216 -4.556 9.731 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.189 -4.144 11.146 1.00 0.00 H new ATOM 142 N CYS A 11 -1.997 -5.354 4.057 1.00 0.00 N ATOM 143 CA CYS A 11 -2.204 -6.544 3.223 1.00 0.00 C ATOM 144 C CYS A 11 -0.990 -7.470 3.303 1.00 0.00 C ATOM 145 O CYS A 11 -0.148 -7.341 4.170 1.00 0.00 O ATOM 146 CB CYS A 11 -2.335 -5.955 1.823 1.00 0.00 C ATOM 147 SG CYS A 11 -3.524 -4.586 1.828 1.00 0.00 S ATOM 0 H CYS A 11 -1.786 -4.503 3.535 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.064 -7.143 3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.364 -5.601 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.660 -6.726 1.125 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.469 -3.959 0.691 1.00 0.00 H new ATOM 152 N GLY A 12 -0.897 -8.394 2.394 1.00 0.00 N ATOM 153 CA GLY A 12 0.259 -9.332 2.389 1.00 0.00 C ATOM 154 C GLY A 12 1.149 -9.015 1.190 1.00 0.00 C ATOM 155 O GLY A 12 2.295 -9.410 1.130 1.00 0.00 O ATOM 0 H GLY A 12 -1.576 -8.543 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.826 -9.236 3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.092 -10.362 2.336 1.00 0.00 H new ATOM 159 N SER A 13 0.629 -8.296 0.233 1.00 0.00 N ATOM 160 CA SER A 13 1.446 -7.942 -0.960 1.00 0.00 C ATOM 161 C SER A 13 2.230 -6.659 -0.680 1.00 0.00 C ATOM 162 O SER A 13 3.356 -6.501 -1.106 1.00 0.00 O ATOM 163 CB SER A 13 0.432 -7.718 -2.082 1.00 0.00 C ATOM 164 OG SER A 13 -0.184 -8.957 -2.412 1.00 0.00 O ATOM 0 H SER A 13 -0.326 -7.939 0.227 1.00 0.00 H new ATOM 0 HA SER A 13 2.169 -8.715 -1.219 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.322 -6.996 -1.768 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.928 -7.300 -2.958 1.00 0.00 H new ATOM 0 HG SER A 13 -0.836 -8.817 -3.130 1.00 0.00 H new ATOM 170 N CYS A 14 1.638 -5.740 0.029 1.00 0.00 N ATOM 171 CA CYS A 14 2.316 -4.473 0.339 1.00 0.00 C ATOM 172 C CYS A 14 3.095 -4.618 1.643 1.00 0.00 C ATOM 173 O CYS A 14 4.308 -4.544 1.675 1.00 0.00 O ATOM 174 CB CYS A 14 1.159 -3.486 0.494 1.00 0.00 C ATOM 175 SG CYS A 14 -0.052 -3.750 -0.840 1.00 0.00 S ATOM 0 H CYS A 14 0.695 -5.825 0.409 1.00 0.00 H new ATOM 0 HA CYS A 14 3.034 -4.157 -0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.681 -3.620 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.534 -2.463 0.462 1.00 0.00 H new ATOM 0 HG CYS A 14 0.052 -2.795 -1.716 1.00 0.00 H new ATOM 180 N LYS A 15 2.397 -4.834 2.715 1.00 0.00 N ATOM 181 CA LYS A 15 3.066 -5.000 4.035 1.00 0.00 C ATOM 182 C LYS A 15 4.331 -5.874 3.900 1.00 0.00 C ATOM 183 O LYS A 15 5.241 -5.783 4.699 1.00 0.00 O ATOM 184 CB LYS A 15 1.992 -5.667 4.918 1.00 0.00 C ATOM 185 CG LYS A 15 2.330 -7.139 5.197 1.00 0.00 C ATOM 186 CD LYS A 15 1.391 -7.682 6.274 1.00 0.00 C ATOM 187 CE LYS A 15 2.212 -8.343 7.382 1.00 0.00 C ATOM 188 NZ LYS A 15 2.115 -7.412 8.542 1.00 0.00 N ATOM 0 H LYS A 15 1.380 -4.904 2.737 1.00 0.00 H new ATOM 0 HA LYS A 15 3.412 -4.058 4.461 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.907 -5.127 5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.022 -5.602 4.425 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.231 -7.725 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.366 -7.230 5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.788 -6.873 6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.700 -8.404 5.839 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.817 -9.328 7.632 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.248 -8.484 7.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.654 -7.798 9.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.505 -6.485 8.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.118 -7.302 8.817 1.00 0.00 H new ATOM 202 N ASN A 16 4.389 -6.727 2.908 1.00 0.00 N ATOM 203 CA ASN A 16 5.590 -7.604 2.754 1.00 0.00 C ATOM 204 C ASN A 16 6.388 -7.240 1.495 1.00 0.00 C ATOM 205 O ASN A 16 7.486 -6.726 1.574 1.00 0.00 O ATOM 206 CB ASN A 16 5.031 -9.023 2.639 1.00 0.00 C ATOM 207 CG ASN A 16 4.908 -9.639 4.033 1.00 0.00 C ATOM 208 OD1 ASN A 16 3.895 -10.223 4.366 1.00 0.00 O ATOM 209 ND2 ASN A 16 5.906 -9.535 4.869 1.00 0.00 N ATOM 0 H ASN A 16 3.663 -6.854 2.203 1.00 0.00 H new ATOM 0 HA ASN A 16 6.277 -7.494 3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.056 -9.003 2.152 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.685 -9.633 2.017 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.835 -9.944 5.801 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.756 -9.045 4.590 1.00 0.00 H new ATOM 216 N ASN A 17 5.854 -7.509 0.332 1.00 0.00 N ATOM 217 CA ASN A 17 6.600 -7.180 -0.921 1.00 0.00 C ATOM 218 C ASN A 17 7.102 -5.742 -0.864 1.00 0.00 C ATOM 219 O ASN A 17 6.360 -4.806 -1.073 1.00 0.00 O ATOM 220 CB ASN A 17 5.581 -7.348 -2.049 1.00 0.00 C ATOM 221 CG ASN A 17 6.263 -7.979 -3.264 1.00 0.00 C ATOM 222 OD1 ASN A 17 7.474 -8.041 -3.334 1.00 0.00 O ATOM 223 ND2 ASN A 17 5.530 -8.455 -4.234 1.00 0.00 N ATOM 0 H ASN A 17 4.940 -7.940 0.195 1.00 0.00 H new ATOM 0 HA ASN A 17 7.471 -7.819 -1.065 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.754 -7.976 -1.716 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.158 -6.380 -2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.974 -8.878 -5.049 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.513 -8.404 -4.177 1.00 0.00 H new ATOM 230 N GLU A 18 8.364 -5.565 -0.582 1.00 0.00 N ATOM 231 CA GLU A 18 8.921 -4.187 -0.505 1.00 0.00 C ATOM 232 C GLU A 18 9.087 -3.598 -1.905 1.00 0.00 C ATOM 233 O GLU A 18 9.567 -2.495 -2.073 1.00 0.00 O ATOM 234 CB GLU A 18 10.276 -4.340 0.185 1.00 0.00 C ATOM 235 CG GLU A 18 11.234 -5.104 -0.728 1.00 0.00 C ATOM 236 CD GLU A 18 11.875 -6.253 0.053 1.00 0.00 C ATOM 237 OE1 GLU A 18 11.167 -6.896 0.810 1.00 0.00 O ATOM 238 OE2 GLU A 18 13.063 -6.470 -0.120 1.00 0.00 O ATOM 0 H GLU A 18 9.032 -6.315 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 18 8.264 -3.510 0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.688 -3.359 0.421 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.156 -4.871 1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.697 -5.493 -1.593 1.00 0.00 H new ATOM 0 HG3 GLU A 18 12.005 -4.433 -1.107 1.00 0.00 H new ATOM 245 N GLN A 19 8.685 -4.321 -2.910 1.00 0.00 N ATOM 246 CA GLN A 19 8.815 -3.795 -4.300 1.00 0.00 C ATOM 247 C GLN A 19 7.741 -2.746 -4.567 1.00 0.00 C ATOM 248 O GLN A 19 7.805 -1.985 -5.513 1.00 0.00 O ATOM 249 CB GLN A 19 8.628 -5.008 -5.212 1.00 0.00 C ATOM 250 CG GLN A 19 9.879 -5.889 -5.159 1.00 0.00 C ATOM 251 CD GLN A 19 10.654 -5.752 -6.471 1.00 0.00 C ATOM 252 OE1 GLN A 19 10.380 -4.873 -7.265 1.00 0.00 O ATOM 253 NE2 GLN A 19 11.619 -6.591 -6.737 1.00 0.00 N ATOM 0 H GLN A 19 8.273 -5.251 -2.832 1.00 0.00 H new ATOM 0 HA GLN A 19 9.778 -3.313 -4.469 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.755 -5.580 -4.898 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.444 -4.681 -6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 19 10.509 -5.595 -4.320 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.598 -6.930 -4.997 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.851 -7.329 -6.072 1.00 0.00 H new ATOM 0 HE22 GLN A 19 12.141 -6.508 -7.609 1.00 0.00 H new ATOM 262 N CYS A 20 6.757 -2.714 -3.734 1.00 0.00 N ATOM 263 CA CYS A 20 5.650 -1.750 -3.883 1.00 0.00 C ATOM 264 C CYS A 20 5.448 -0.995 -2.572 1.00 0.00 C ATOM 265 O CYS A 20 4.553 -0.183 -2.439 1.00 0.00 O ATOM 266 CB CYS A 20 4.455 -2.641 -4.178 1.00 0.00 C ATOM 267 SG CYS A 20 3.953 -3.528 -2.677 1.00 0.00 S ATOM 0 H CYS A 20 6.670 -3.335 -2.930 1.00 0.00 H new ATOM 0 HA CYS A 20 5.820 -0.999 -4.655 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.625 -2.039 -4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.708 -3.353 -4.963 1.00 0.00 H new ATOM 0 HG CYS A 20 5.002 -4.035 -2.101 1.00 0.00 H new ATOM 272 N GLN A 21 6.263 -1.273 -1.594 1.00 0.00 N ATOM 273 CA GLN A 21 6.109 -0.594 -0.283 1.00 0.00 C ATOM 274 C GLN A 21 6.705 0.816 -0.315 1.00 0.00 C ATOM 275 O GLN A 21 7.248 1.276 0.670 1.00 0.00 O ATOM 276 CB GLN A 21 6.896 -1.452 0.704 1.00 0.00 C ATOM 277 CG GLN A 21 6.037 -2.628 1.171 1.00 0.00 C ATOM 278 CD GLN A 21 6.615 -3.188 2.471 1.00 0.00 C ATOM 279 OE1 GLN A 21 5.896 -3.737 3.282 1.00 0.00 O ATOM 280 NE2 GLN A 21 7.895 -3.070 2.706 1.00 0.00 N ATOM 0 H GLN A 21 7.030 -1.943 -1.648 1.00 0.00 H new ATOM 0 HA GLN A 21 5.058 -0.491 -0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.807 -1.820 0.233 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.201 -0.850 1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.008 -2.303 1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.014 -3.404 0.405 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.498 -2.609 2.025 1.00 0.00 H new ATOM 0 HE22 GLN A 21 8.291 -3.439 3.571 1.00 0.00 H new ATOM 289 N LYS A 22 6.642 1.510 -1.421 1.00 0.00 N ATOM 290 CA LYS A 22 7.256 2.871 -1.430 1.00 0.00 C ATOM 291 C LYS A 22 6.618 3.826 -2.438 1.00 0.00 C ATOM 292 O LYS A 22 7.166 4.873 -2.722 1.00 0.00 O ATOM 293 CB LYS A 22 8.717 2.640 -1.796 1.00 0.00 C ATOM 294 CG LYS A 22 8.837 1.553 -2.872 1.00 0.00 C ATOM 295 CD LYS A 22 10.312 1.191 -3.066 1.00 0.00 C ATOM 296 CE LYS A 22 10.417 -0.079 -3.913 1.00 0.00 C ATOM 297 NZ LYS A 22 11.734 -0.674 -3.553 1.00 0.00 N ATOM 0 H LYS A 22 6.207 1.207 -2.292 1.00 0.00 H new ATOM 0 HA LYS A 22 7.115 3.347 -0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.158 3.569 -2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.278 2.345 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.270 0.670 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.411 1.907 -3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.838 2.011 -3.554 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.790 1.037 -2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.600 -0.767 -3.695 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.365 0.151 -4.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.879 -1.550 -4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.493 0.001 -3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.751 -0.889 -2.536 1.00 0.00 H new ATOM 311 N SER A 23 5.487 3.513 -2.985 1.00 0.00 N ATOM 312 CA SER A 23 4.896 4.479 -3.965 1.00 0.00 C ATOM 313 C SER A 23 3.391 4.289 -4.191 1.00 0.00 C ATOM 314 O SER A 23 2.924 4.280 -5.313 1.00 0.00 O ATOM 315 CB SER A 23 5.671 4.248 -5.260 1.00 0.00 C ATOM 316 OG SER A 23 7.003 4.716 -5.097 1.00 0.00 O ATOM 0 H SER A 23 4.952 2.662 -2.811 1.00 0.00 H new ATOM 0 HA SER A 23 4.984 5.498 -3.587 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.674 3.188 -5.512 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.188 4.771 -6.085 1.00 0.00 H new ATOM 0 HG SER A 23 7.065 5.248 -4.276 1.00 0.00 H new ATOM 322 N CYS A 24 2.624 4.188 -3.148 1.00 0.00 N ATOM 323 CA CYS A 24 1.165 4.054 -3.303 1.00 0.00 C ATOM 324 C CYS A 24 0.440 5.281 -2.757 1.00 0.00 C ATOM 325 O CYS A 24 0.923 5.966 -1.894 1.00 0.00 O ATOM 326 CB CYS A 24 0.770 2.795 -2.541 1.00 0.00 C ATOM 327 SG CYS A 24 1.862 2.356 -1.170 1.00 0.00 S ATOM 0 H CYS A 24 2.956 4.193 -2.183 1.00 0.00 H new ATOM 0 HA CYS A 24 0.886 3.979 -4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.240 2.925 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.737 1.960 -3.241 1.00 0.00 H new ATOM 0 HG CYS A 24 1.426 1.273 -0.598 1.00 0.00 H new ATOM 332 N SER A 25 -0.723 5.574 -3.258 1.00 0.00 N ATOM 333 CA SER A 25 -1.456 6.760 -2.738 1.00 0.00 C ATOM 334 C SER A 25 -2.284 6.335 -1.540 1.00 0.00 C ATOM 335 O SER A 25 -3.112 7.072 -1.043 1.00 0.00 O ATOM 336 CB SER A 25 -2.350 7.232 -3.884 1.00 0.00 C ATOM 337 OG SER A 25 -3.658 6.707 -3.703 1.00 0.00 O ATOM 0 H SER A 25 -1.195 5.052 -3.996 1.00 0.00 H new ATOM 0 HA SER A 25 -0.791 7.561 -2.415 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.383 8.321 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.942 6.902 -4.839 1.00 0.00 H new ATOM 0 HG SER A 25 -4.236 7.009 -4.435 1.00 0.00 H new ATOM 343 N CYS A 26 -2.049 5.150 -1.060 1.00 0.00 N ATOM 344 CA CYS A 26 -2.788 4.668 0.111 1.00 0.00 C ATOM 345 C CYS A 26 -2.597 5.640 1.271 1.00 0.00 C ATOM 346 O CYS A 26 -1.507 5.782 1.778 1.00 0.00 O ATOM 347 CB CYS A 26 -2.121 3.337 0.389 1.00 0.00 C ATOM 348 SG CYS A 26 -2.531 2.197 -0.953 1.00 0.00 S ATOM 0 H CYS A 26 -1.366 4.495 -1.441 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.865 4.580 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.041 3.463 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.460 2.936 1.344 1.00 0.00 H new ATOM 0 HG CYS A 26 -2.137 0.998 -0.640 1.00 0.00 H new ATOM 353 N PRO A 27 -3.663 6.279 1.656 1.00 0.00 N ATOM 354 CA PRO A 27 -3.598 7.253 2.773 1.00 0.00 C ATOM 355 C PRO A 27 -3.194 6.534 4.039 1.00 0.00 C ATOM 356 O PRO A 27 -4.009 5.899 4.655 1.00 0.00 O ATOM 357 CB PRO A 27 -5.021 7.800 2.853 1.00 0.00 C ATOM 358 CG PRO A 27 -5.864 6.743 2.220 1.00 0.00 C ATOM 359 CD PRO A 27 -5.020 6.147 1.123 1.00 0.00 C ATOM 0 HA PRO A 27 -2.868 8.050 2.632 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.319 7.980 3.886 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.112 8.749 2.325 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.152 5.984 2.948 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.785 7.166 1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.281 5.106 0.931 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -5.140 6.684 0.182 1.00 0.00 H new ATOM 367 N THR A 28 -1.919 6.631 4.374 1.00 0.00 N ATOM 368 CA THR A 28 -1.313 5.938 5.560 1.00 0.00 C ATOM 369 C THR A 28 -2.321 5.681 6.655 1.00 0.00 C ATOM 370 O THR A 28 -2.306 6.218 7.744 1.00 0.00 O ATOM 371 CB THR A 28 -0.189 6.853 6.026 1.00 0.00 C ATOM 372 OG1 THR A 28 -0.667 8.188 6.107 1.00 0.00 O ATOM 373 CG2 THR A 28 0.951 6.772 5.016 1.00 0.00 C ATOM 0 H THR A 28 -1.249 7.189 3.845 1.00 0.00 H new ATOM 0 HA THR A 28 -0.944 4.948 5.292 1.00 0.00 H new ATOM 0 HB THR A 28 0.164 6.544 7.010 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.056 8.777 6.409 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.766 7.422 5.334 1.00 0.00 H new ATOM 0 HG22 THR A 28 1.310 5.745 4.954 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.593 7.091 4.037 1.00 0.00 H new ATOM 381 N GLY A 29 -3.166 4.811 6.296 1.00 0.00 N ATOM 382 CA GLY A 29 -4.265 4.313 7.138 1.00 0.00 C ATOM 383 C GLY A 29 -4.769 2.999 6.518 1.00 0.00 C ATOM 384 O GLY A 29 -5.549 2.288 7.120 1.00 0.00 O ATOM 0 H GLY A 29 -3.146 4.380 5.372 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.920 4.147 8.159 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.070 5.046 7.189 1.00 0.00 H new ATOM 388 N CYS A 30 -4.355 2.671 5.295 1.00 0.00 N ATOM 389 CA CYS A 30 -4.851 1.426 4.661 1.00 0.00 C ATOM 390 C CYS A 30 -4.766 0.233 5.609 1.00 0.00 C ATOM 391 O CYS A 30 -3.759 -0.443 5.700 1.00 0.00 O ATOM 392 CB CYS A 30 -3.944 1.235 3.461 1.00 0.00 C ATOM 393 SG CYS A 30 -4.789 0.225 2.219 1.00 0.00 S ATOM 0 H CYS A 30 -3.703 3.218 4.732 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.903 1.498 4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.676 2.203 3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.016 0.753 3.767 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.012 0.063 1.190 1.00 0.00 H new ATOM 398 N ASN A 31 -5.840 -0.044 6.280 1.00 0.00 N ATOM 399 CA ASN A 31 -5.886 -1.215 7.203 1.00 0.00 C ATOM 400 C ASN A 31 -6.850 -2.240 6.610 1.00 0.00 C ATOM 401 O ASN A 31 -6.460 -3.311 6.188 1.00 0.00 O ATOM 402 CB ASN A 31 -6.419 -0.672 8.531 1.00 0.00 C ATOM 403 CG ASN A 31 -5.244 -0.274 9.426 1.00 0.00 C ATOM 404 OD1 ASN A 31 -4.545 -1.121 9.943 1.00 0.00 O ATOM 405 ND2 ASN A 31 -4.999 0.990 9.634 1.00 0.00 N ATOM 0 H ASN A 31 -6.704 0.496 6.231 1.00 0.00 H new ATOM 0 HA ASN A 31 -4.917 -1.693 7.345 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.062 0.190 8.352 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.029 -1.427 9.027 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.220 1.267 10.231 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.587 1.702 9.199 1.00 0.00 H new ATOM 412 N SER A 32 -8.102 -1.887 6.530 1.00 0.00 N ATOM 413 CA SER A 32 -9.106 -2.795 5.912 1.00 0.00 C ATOM 414 C SER A 32 -9.282 -2.369 4.461 1.00 0.00 C ATOM 415 O SER A 32 -10.091 -1.520 4.140 1.00 0.00 O ATOM 416 CB SER A 32 -10.391 -2.576 6.708 1.00 0.00 C ATOM 417 OG SER A 32 -10.466 -1.214 7.112 1.00 0.00 O ATOM 0 H SER A 32 -8.475 -1.001 6.869 1.00 0.00 H new ATOM 0 HA SER A 32 -8.819 -3.846 5.929 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.258 -2.836 6.100 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.407 -3.228 7.581 1.00 0.00 H new ATOM 0 HG SER A 32 -10.393 -0.635 6.325 1.00 0.00 H new ATOM 423 N ASP A 33 -8.509 -2.938 3.584 1.00 0.00 N ATOM 424 CA ASP A 33 -8.602 -2.558 2.158 1.00 0.00 C ATOM 425 C ASP A 33 -8.351 -3.774 1.285 1.00 0.00 C ATOM 426 O ASP A 33 -7.297 -3.944 0.706 1.00 0.00 O ATOM 427 CB ASP A 33 -7.510 -1.515 1.945 1.00 0.00 C ATOM 428 CG ASP A 33 -7.991 -0.155 2.455 1.00 0.00 C ATOM 429 OD1 ASP A 33 -7.835 0.101 3.638 1.00 0.00 O ATOM 430 OD2 ASP A 33 -8.506 0.607 1.654 1.00 0.00 O ATOM 0 H ASP A 33 -7.814 -3.653 3.798 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.586 -2.168 1.898 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.603 -1.812 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.258 -1.449 0.887 1.00 0.00 H new ATOM 435 N ASP A 34 -9.334 -4.607 1.177 1.00 0.00 N ATOM 436 CA ASP A 34 -9.214 -5.824 0.326 1.00 0.00 C ATOM 437 C ASP A 34 -9.538 -5.468 -1.119 1.00 0.00 C ATOM 438 O ASP A 34 -9.937 -6.287 -1.924 1.00 0.00 O ATOM 439 CB ASP A 34 -10.213 -6.828 0.902 1.00 0.00 C ATOM 440 CG ASP A 34 -10.390 -7.996 -0.068 1.00 0.00 C ATOM 441 OD1 ASP A 34 -9.413 -8.681 -0.324 1.00 0.00 O ATOM 442 OD2 ASP A 34 -11.498 -8.186 -0.540 1.00 0.00 O ATOM 0 H ASP A 34 -10.233 -4.501 1.647 1.00 0.00 H new ATOM 0 HA ASP A 34 -8.208 -6.243 0.327 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.860 -7.194 1.866 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.172 -6.341 1.078 1.00 0.00 H new ATOM 447 N LYS A 35 -9.297 -4.246 -1.437 1.00 0.00 N ATOM 448 CA LYS A 35 -9.487 -3.735 -2.809 1.00 0.00 C ATOM 449 C LYS A 35 -8.209 -2.995 -3.146 1.00 0.00 C ATOM 450 O LYS A 35 -8.176 -2.031 -3.885 1.00 0.00 O ATOM 451 CB LYS A 35 -10.691 -2.794 -2.747 1.00 0.00 C ATOM 452 CG LYS A 35 -11.141 -2.441 -4.165 1.00 0.00 C ATOM 453 CD LYS A 35 -11.286 -0.922 -4.291 1.00 0.00 C ATOM 454 CE LYS A 35 -12.599 -0.592 -5.005 1.00 0.00 C ATOM 455 NZ LYS A 35 -13.362 0.246 -4.039 1.00 0.00 N ATOM 0 H LYS A 35 -8.961 -3.546 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.674 -4.500 -3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -11.508 -3.268 -2.203 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -10.429 -1.887 -2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.416 -2.809 -4.890 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.090 -2.928 -4.388 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.271 -0.461 -3.303 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.444 -0.510 -4.847 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.418 -0.055 -5.936 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.148 -1.498 -5.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.276 0.513 -4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.525 -0.293 -3.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.818 1.105 -3.819 1.00 0.00 H new ATOM 469 N CYS A 36 -7.152 -3.486 -2.575 1.00 0.00 N ATOM 470 CA CYS A 36 -5.811 -2.901 -2.781 1.00 0.00 C ATOM 471 C CYS A 36 -4.876 -3.941 -3.326 1.00 0.00 C ATOM 472 O CYS A 36 -4.090 -4.524 -2.606 1.00 0.00 O ATOM 473 CB CYS A 36 -5.276 -2.492 -1.433 1.00 0.00 C ATOM 474 SG CYS A 36 -3.799 -1.481 -1.709 1.00 0.00 S ATOM 0 H CYS A 36 -7.166 -4.295 -1.954 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.883 -2.060 -3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.027 -1.929 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.032 -3.371 -0.836 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.309 -1.107 -0.564 1.00 0.00 H new ATOM 479 N PRO A 37 -4.951 -4.090 -4.581 1.00 0.00 N ATOM 480 CA PRO A 37 -4.080 -4.996 -5.293 1.00 0.00 C ATOM 481 C PRO A 37 -2.897 -4.164 -5.767 1.00 0.00 C ATOM 482 O PRO A 37 -2.397 -4.291 -6.866 1.00 0.00 O ATOM 483 CB PRO A 37 -5.011 -5.527 -6.386 1.00 0.00 C ATOM 484 CG PRO A 37 -6.132 -4.513 -6.488 1.00 0.00 C ATOM 485 CD PRO A 37 -5.859 -3.432 -5.494 1.00 0.00 C ATOM 0 HA PRO A 37 -3.640 -5.834 -4.753 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -4.485 -5.628 -7.335 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.396 -6.514 -6.129 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.185 -4.101 -7.496 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -7.094 -4.985 -6.286 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.408 -2.555 -5.958 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.768 -3.096 -4.995 1.00 0.00 H new ATOM 493 N CYS A 38 -2.473 -3.286 -4.885 1.00 0.00 N ATOM 494 CA CYS A 38 -1.339 -2.372 -5.158 1.00 0.00 C ATOM 495 C CYS A 38 -0.026 -3.116 -5.241 1.00 0.00 C ATOM 496 O CYS A 38 0.295 -3.983 -4.452 1.00 0.00 O ATOM 497 CB CYS A 38 -1.396 -1.413 -3.974 1.00 0.00 C ATOM 498 SG CYS A 38 0.233 -0.777 -3.499 1.00 0.00 S ATOM 0 H CYS A 38 -2.887 -3.170 -3.960 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.409 -1.863 -6.119 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.048 -0.576 -4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.843 -1.924 -3.121 1.00 0.00 H new ATOM 0 HG CYS A 38 0.101 0.064 -2.516 1.00 0.00 H new ATOM 503 N GLY A 39 0.723 -2.740 -6.211 1.00 0.00 N ATOM 504 CA GLY A 39 2.056 -3.350 -6.442 1.00 0.00 C ATOM 505 C GLY A 39 3.039 -2.231 -6.780 1.00 0.00 C ATOM 506 O GLY A 39 4.180 -2.473 -7.122 1.00 0.00 O ATOM 0 H GLY A 39 0.469 -2.013 -6.880 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.386 -3.891 -5.555 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.008 -4.073 -7.256 1.00 0.00 H new ATOM 510 N ASN A 40 2.600 -1.001 -6.687 1.00 0.00 N ATOM 511 CA ASN A 40 3.510 0.137 -7.004 1.00 0.00 C ATOM 512 C ASN A 40 2.992 1.424 -6.355 1.00 0.00 C ATOM 513 O ASN A 40 1.786 1.575 -6.264 1.00 0.00 O ATOM 514 CB ASN A 40 3.477 0.257 -8.527 1.00 0.00 C ATOM 515 CG ASN A 40 2.033 0.467 -8.988 1.00 0.00 C ATOM 516 OD1 ASN A 40 1.415 -0.436 -9.517 1.00 0.00 O ATOM 517 ND2 ASN A 40 1.466 1.629 -8.807 1.00 0.00 N ATOM 518 OXT ASN A 40 3.814 2.234 -5.960 1.00 0.00 O ATOM 0 H ASN A 40 1.655 -0.738 -6.407 1.00 0.00 H new ATOM 0 HA ASN A 40 4.520 -0.025 -6.629 1.00 0.00 H new ATOM 0 HB2 ASN A 40 4.099 1.092 -8.851 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.889 -0.643 -8.983 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.504 1.780 -9.110 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.985 2.386 -8.363 1.00 0.00 H new