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 5 HIS : no HE2:sc= -8.96! C(o=-16!,f=-18!) USER MOD Set 1.2: A 7 CYS SG : rot 52:sc= -6.27! USER MOD Set 1.3: A 9 CYS SG : rot -105:sc= 1.27 USER MOD Set 1.4: A 11 CYS SG : rot -130:sc= 0.215 USER MOD Set 1.5: A 13 SER OG : rot 180:sc= -0.472 USER MOD Set 1.6: A 14 CYS SG : rot -178:sc= 0.426 USER MOD Set 1.7: A 20 CYS SG : rot -49:sc= 0.145 USER MOD Set 1.8: A 24 CYS SG : rot 21:sc= -3.47! USER MOD Set 1.9: A 26 CYS SG : rot -173:sc= 0.372 USER MOD Set 1.10: A 30 CYS SG : rot 67:sc= 0.00629 USER MOD Set 1.11: A 36 CYS SG : rot 158:sc= 0.284 USER MOD Set 2.1: A 10 GLN : amide:sc= -1.75 K(o=-3.4,f=-6.9!) USER MOD Set 2.2: A 31 ASN : amide:sc= -1.7 K(o=-3.4,f=-6.5!) USER MOD Single : A 2 ASN : amide:sc= -0.0973 K(o=-0.097,f=-0.75) USER MOD Single : A 8 GLN : amide:sc= -0.26 K(o=-0.26,f=-1.8!) USER MOD Single : A 15 LYS NZ :NH3+ 151:sc= -0.221 (180deg=-1.54!) USER MOD Single : A 16 ASN : amide:sc= -1.35 K(o=-1.3,f=-0.13) USER MOD Single : A 17 ASN : amide:sc= -1.33 K(o=-1.3,f=-4.6!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 21 GLN : amide:sc= -5.36! C(o=-5.4!,f=-6.4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 52:sc= 0.088 USER MOD Single : A 25 SER OG : rot -37:sc= 0.656 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot 180:sc= -0.567 USER MOD Single : A 40 ASN : amide:sc= -0.46 K(o=-0.46,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 -0.035 10.772 -4.462 1.00 0.00 N ATOM 21 CA ASN A 2 0.505 11.176 -3.131 1.00 0.00 C ATOM 22 C ASN A 2 1.086 9.960 -2.402 1.00 0.00 C ATOM 23 O ASN A 2 0.971 9.830 -1.199 1.00 0.00 O ATOM 24 CB ASN A 2 -0.699 11.736 -2.369 1.00 0.00 C ATOM 25 CG ASN A 2 -0.245 12.873 -1.453 1.00 0.00 C ATOM 26 OD1 ASN A 2 0.552 13.704 -1.845 1.00 0.00 O ATOM 27 ND2 ASN A 2 -0.722 12.949 -0.240 1.00 0.00 N ATOM 0 HA ASN A 2 1.309 11.907 -3.216 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.449 12.099 -3.071 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.168 10.947 -1.781 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.426 13.705 0.378 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.390 12.253 0.090 1.00 0.00 H new ATOM 34 N GLU A 3 1.711 9.071 -3.124 1.00 0.00 N ATOM 35 CA GLU A 3 2.305 7.859 -2.480 1.00 0.00 C ATOM 36 C GLU A 3 3.738 8.138 -2.068 1.00 0.00 C ATOM 37 O GLU A 3 4.597 7.281 -2.114 1.00 0.00 O ATOM 38 CB GLU A 3 2.265 6.786 -3.560 1.00 0.00 C ATOM 39 CG GLU A 3 3.128 7.225 -4.745 1.00 0.00 C ATOM 40 CD GLU A 3 2.241 7.435 -5.972 1.00 0.00 C ATOM 41 OE1 GLU A 3 1.535 6.507 -6.335 1.00 0.00 O ATOM 42 OE2 GLU A 3 2.280 8.520 -6.530 1.00 0.00 O ATOM 0 H GLU A 3 1.838 9.129 -4.134 1.00 0.00 H new ATOM 0 HA GLU A 3 1.766 7.559 -1.582 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.630 5.839 -3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.238 6.620 -3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.655 8.147 -4.502 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.886 6.470 -4.956 1.00 0.00 H new ATOM 49 N GLY A 4 3.982 9.320 -1.622 1.00 0.00 N ATOM 50 CA GLY A 4 5.343 9.673 -1.144 1.00 0.00 C ATOM 51 C GLY A 4 5.357 9.356 0.340 1.00 0.00 C ATOM 52 O GLY A 4 5.678 10.183 1.171 1.00 0.00 O ATOM 0 H GLY A 4 3.295 10.072 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.104 9.099 -1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.558 10.727 -1.320 1.00 0.00 H new ATOM 56 N HIS A 5 4.948 8.165 0.675 1.00 0.00 N ATOM 57 CA HIS A 5 4.862 7.783 2.108 1.00 0.00 C ATOM 58 C HIS A 5 5.461 6.405 2.363 1.00 0.00 C ATOM 59 O HIS A 5 6.008 5.770 1.483 1.00 0.00 O ATOM 60 CB HIS A 5 3.349 7.742 2.375 1.00 0.00 C ATOM 61 CG HIS A 5 2.670 6.671 1.525 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.362 5.798 0.691 1.00 0.00 N ATOM 63 CD2 HIS A 5 1.348 6.299 1.401 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.461 4.967 0.138 1.00 0.00 C ATOM 65 NE2 HIS A 5 1.228 5.230 0.538 1.00 0.00 N ATOM 0 H HIS A 5 4.669 7.439 0.015 1.00 0.00 H new ATOM 0 HA HIS A 5 5.410 8.475 2.748 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.168 7.541 3.431 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.911 8.716 2.156 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.369 5.790 0.529 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.523 6.777 1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.715 4.176 -0.553 1.00 0.00 H new ATOM 73 N GLU A 6 5.310 5.916 3.555 1.00 0.00 N ATOM 74 CA GLU A 6 5.795 4.551 3.844 1.00 0.00 C ATOM 75 C GLU A 6 4.631 3.620 3.562 1.00 0.00 C ATOM 76 O GLU A 6 3.537 3.825 4.050 1.00 0.00 O ATOM 77 CB GLU A 6 6.162 4.515 5.318 1.00 0.00 C ATOM 78 CG GLU A 6 7.451 5.305 5.544 1.00 0.00 C ATOM 79 CD GLU A 6 7.785 5.327 7.037 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.925 5.717 7.810 1.00 0.00 O ATOM 81 OE2 GLU A 6 8.894 4.955 7.381 1.00 0.00 O ATOM 0 H GLU A 6 4.873 6.402 4.338 1.00 0.00 H new ATOM 0 HA GLU A 6 6.660 4.261 3.248 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.354 4.939 5.915 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.293 3.484 5.646 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.270 4.852 4.985 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.335 6.323 5.172 1.00 0.00 H new ATOM 88 N CYS A 7 4.828 2.624 2.774 1.00 0.00 N ATOM 89 CA CYS A 7 3.691 1.722 2.471 1.00 0.00 C ATOM 90 C CYS A 7 3.002 1.333 3.775 1.00 0.00 C ATOM 91 O CYS A 7 3.550 0.625 4.596 1.00 0.00 O ATOM 92 CB CYS A 7 4.308 0.528 1.764 1.00 0.00 C ATOM 93 SG CYS A 7 3.001 -0.412 0.946 1.00 0.00 S ATOM 0 H CYS A 7 5.714 2.389 2.326 1.00 0.00 H new ATOM 0 HA CYS A 7 2.927 2.180 1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.045 0.863 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.834 -0.103 2.480 1.00 0.00 H new ATOM 0 HG CYS A 7 2.284 0.388 0.214 1.00 0.00 H new ATOM 98 N GLN A 8 1.809 1.821 3.982 1.00 0.00 N ATOM 99 CA GLN A 8 1.090 1.512 5.252 1.00 0.00 C ATOM 100 C GLN A 8 0.075 0.393 5.042 1.00 0.00 C ATOM 101 O GLN A 8 -0.912 0.299 5.745 1.00 0.00 O ATOM 102 CB GLN A 8 0.385 2.813 5.633 1.00 0.00 C ATOM 103 CG GLN A 8 1.327 3.678 6.471 1.00 0.00 C ATOM 104 CD GLN A 8 0.932 3.590 7.946 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.218 2.691 8.344 1.00 0.00 O ATOM 106 NE2 GLN A 8 1.370 4.493 8.781 1.00 0.00 N ATOM 0 H GLN A 8 1.302 2.419 3.329 1.00 0.00 H new ATOM 0 HA GLN A 8 1.770 1.169 6.032 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.082 3.351 4.735 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.523 2.596 6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.356 3.344 6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.282 4.714 6.134 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.969 5.248 8.448 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.113 4.444 9.767 1.00 0.00 H new ATOM 115 N CYS A 9 0.304 -0.459 4.086 1.00 0.00 N ATOM 116 CA CYS A 9 -0.650 -1.568 3.845 1.00 0.00 C ATOM 117 C CYS A 9 -0.546 -2.603 4.966 1.00 0.00 C ATOM 118 O CYS A 9 0.524 -3.089 5.275 1.00 0.00 O ATOM 119 CB CYS A 9 -0.183 -2.162 2.526 1.00 0.00 C ATOM 120 SG CYS A 9 -0.958 -1.283 1.154 1.00 0.00 S ATOM 0 H CYS A 9 1.111 -0.434 3.462 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.690 -1.242 3.817 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.902 -2.092 2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.438 -3.221 2.482 1.00 0.00 H new ATOM 0 HG CYS A 9 -1.900 -2.019 0.644 1.00 0.00 H new ATOM 125 N GLN A 10 -1.646 -2.958 5.572 1.00 0.00 N ATOM 126 CA GLN A 10 -1.594 -3.976 6.658 1.00 0.00 C ATOM 127 C GLN A 10 -1.765 -5.366 6.045 1.00 0.00 C ATOM 128 O GLN A 10 -2.109 -6.322 6.713 1.00 0.00 O ATOM 129 CB GLN A 10 -2.767 -3.643 7.581 1.00 0.00 C ATOM 130 CG GLN A 10 -2.274 -3.573 9.029 1.00 0.00 C ATOM 131 CD GLN A 10 -3.473 -3.493 9.975 1.00 0.00 C ATOM 132 OE1 GLN A 10 -4.578 -3.839 9.606 1.00 0.00 O ATOM 133 NE2 GLN A 10 -3.301 -3.051 11.192 1.00 0.00 N ATOM 0 H GLN A 10 -2.574 -2.589 5.363 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.650 -3.968 7.202 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.213 -2.692 7.291 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.544 -4.401 7.487 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.672 -4.451 9.262 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.633 -2.702 9.164 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.374 -2.760 11.503 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.094 -2.997 11.832 1.00 0.00 H new ATOM 142 N CYS A 11 -1.538 -5.470 4.764 1.00 0.00 N ATOM 143 CA CYS A 11 -1.686 -6.752 4.059 1.00 0.00 C ATOM 144 C CYS A 11 -0.422 -7.594 4.198 1.00 0.00 C ATOM 145 O CYS A 11 0.420 -7.355 5.038 1.00 0.00 O ATOM 146 CB CYS A 11 -1.856 -6.338 2.599 1.00 0.00 C ATOM 147 SG CYS A 11 -2.956 -4.903 2.449 1.00 0.00 S ATOM 0 H CYS A 11 -1.249 -4.692 4.171 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.511 -7.348 4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.883 -6.100 2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.262 -7.172 2.026 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.866 -5.145 1.552 1.00 0.00 H new ATOM 152 N GLY A 12 -0.285 -8.563 3.344 1.00 0.00 N ATOM 153 CA GLY A 12 0.924 -9.426 3.367 1.00 0.00 C ATOM 154 C GLY A 12 1.738 -9.138 2.105 1.00 0.00 C ATOM 155 O GLY A 12 2.903 -9.471 2.011 1.00 0.00 O ATOM 0 H GLY A 12 -0.967 -8.797 2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.519 -9.224 4.258 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.640 -10.478 3.405 1.00 0.00 H new ATOM 159 N SER A 13 1.126 -8.508 1.136 1.00 0.00 N ATOM 160 CA SER A 13 1.851 -8.180 -0.123 1.00 0.00 C ATOM 161 C SER A 13 2.722 -6.938 0.086 1.00 0.00 C ATOM 162 O SER A 13 3.830 -6.856 -0.406 1.00 0.00 O ATOM 163 CB SER A 13 0.753 -7.899 -1.150 1.00 0.00 C ATOM 164 OG SER A 13 0.298 -6.561 -0.997 1.00 0.00 O ATOM 0 H SER A 13 0.152 -8.206 1.165 1.00 0.00 H new ATOM 0 HA SER A 13 2.512 -8.985 -0.445 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.135 -8.052 -2.159 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.075 -8.595 -1.014 1.00 0.00 H new ATOM 0 HG SER A 13 -0.405 -6.377 -1.655 1.00 0.00 H new ATOM 170 N CYS A 14 2.229 -5.968 0.812 1.00 0.00 N ATOM 171 CA CYS A 14 3.010 -4.746 1.052 1.00 0.00 C ATOM 172 C CYS A 14 3.865 -4.914 2.306 1.00 0.00 C ATOM 173 O CYS A 14 5.074 -4.808 2.269 1.00 0.00 O ATOM 174 CB CYS A 14 1.935 -3.687 1.255 1.00 0.00 C ATOM 175 SG CYS A 14 0.840 -3.670 -0.190 1.00 0.00 S ATOM 0 H CYS A 14 1.307 -5.983 1.248 1.00 0.00 H new ATOM 0 HA CYS A 14 3.700 -4.496 0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.363 -3.900 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.393 -2.707 1.391 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.062 -2.746 -0.040 1.00 0.00 H new ATOM 180 N LYS A 15 3.238 -5.184 3.412 1.00 0.00 N ATOM 181 CA LYS A 15 3.994 -5.375 4.684 1.00 0.00 C ATOM 182 C LYS A 15 5.295 -6.152 4.437 1.00 0.00 C ATOM 183 O LYS A 15 6.249 -6.029 5.181 1.00 0.00 O ATOM 184 CB LYS A 15 3.059 -6.198 5.570 1.00 0.00 C ATOM 185 CG LYS A 15 1.835 -5.365 5.952 1.00 0.00 C ATOM 186 CD LYS A 15 1.194 -5.956 7.209 1.00 0.00 C ATOM 187 CE LYS A 15 2.083 -5.670 8.422 1.00 0.00 C ATOM 188 NZ LYS A 15 2.085 -4.186 8.559 1.00 0.00 N ATOM 0 H LYS A 15 2.226 -5.282 3.494 1.00 0.00 H new ATOM 0 HA LYS A 15 4.275 -4.423 5.135 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.746 -7.100 5.044 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.585 -6.520 6.469 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.126 -4.330 6.131 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.116 -5.357 5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.204 -5.526 7.361 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.059 -7.031 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.691 -6.148 9.320 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.092 -6.054 8.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.221 -3.930 9.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.859 -3.786 7.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.177 -3.805 8.224 1.00 0.00 H new ATOM 202 N ASN A 16 5.341 -6.966 3.415 1.00 0.00 N ATOM 203 CA ASN A 16 6.579 -7.759 3.149 1.00 0.00 C ATOM 204 C ASN A 16 7.282 -7.284 1.872 1.00 0.00 C ATOM 205 O ASN A 16 8.307 -6.633 1.924 1.00 0.00 O ATOM 206 CB ASN A 16 6.091 -9.197 2.982 1.00 0.00 C ATOM 207 CG ASN A 16 5.642 -9.746 4.337 1.00 0.00 C ATOM 208 OD1 ASN A 16 6.257 -10.645 4.874 1.00 0.00 O ATOM 209 ND2 ASN A 16 4.589 -9.238 4.916 1.00 0.00 N ATOM 0 H ASN A 16 4.578 -7.116 2.755 1.00 0.00 H new ATOM 0 HA ASN A 16 7.306 -7.653 3.954 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.264 -9.231 2.272 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.888 -9.817 2.573 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.282 -9.596 5.820 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.073 -8.483 4.464 1.00 0.00 H new ATOM 216 N ASN A 17 6.749 -7.619 0.728 1.00 0.00 N ATOM 217 CA ASN A 17 7.398 -7.202 -0.552 1.00 0.00 C ATOM 218 C ASN A 17 7.720 -5.711 -0.535 1.00 0.00 C ATOM 219 O ASN A 17 6.847 -4.872 -0.642 1.00 0.00 O ATOM 220 CB ASN A 17 6.377 -7.521 -1.644 1.00 0.00 C ATOM 221 CG ASN A 17 7.114 -7.855 -2.942 1.00 0.00 C ATOM 222 OD1 ASN A 17 8.254 -7.473 -3.121 1.00 0.00 O ATOM 223 ND2 ASN A 17 6.511 -8.560 -3.862 1.00 0.00 N ATOM 0 H ASN A 17 5.893 -8.163 0.623 1.00 0.00 H new ATOM 0 HA ASN A 17 8.343 -7.721 -0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.753 -8.361 -1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.713 -6.670 -1.798 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.997 -8.789 -4.729 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.554 -8.881 -3.713 1.00 0.00 H new ATOM 230 N GLU A 18 8.975 -5.379 -0.417 1.00 0.00 N ATOM 231 CA GLU A 18 9.368 -3.945 -0.409 1.00 0.00 C ATOM 232 C GLU A 18 9.486 -3.439 -1.846 1.00 0.00 C ATOM 233 O GLU A 18 9.953 -2.345 -2.094 1.00 0.00 O ATOM 234 CB GLU A 18 10.730 -3.907 0.287 1.00 0.00 C ATOM 235 CG GLU A 18 10.530 -3.898 1.803 1.00 0.00 C ATOM 236 CD GLU A 18 11.641 -3.079 2.462 1.00 0.00 C ATOM 237 OE1 GLU A 18 12.732 -3.605 2.607 1.00 0.00 O ATOM 238 OE2 GLU A 18 11.383 -1.938 2.809 1.00 0.00 O ATOM 0 H GLU A 18 9.746 -6.041 -0.326 1.00 0.00 H new ATOM 0 HA GLU A 18 8.639 -3.314 0.100 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.324 -4.772 -0.007 1.00 0.00 H new ATOM 0 HB3 GLU A 18 11.283 -3.020 -0.022 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.557 -3.474 2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.539 -4.918 2.187 1.00 0.00 H new ATOM 245 N GLN A 19 9.069 -4.232 -2.794 1.00 0.00 N ATOM 246 CA GLN A 19 9.160 -3.798 -4.220 1.00 0.00 C ATOM 247 C GLN A 19 8.009 -2.860 -4.566 1.00 0.00 C ATOM 248 O GLN A 19 8.007 -2.196 -5.583 1.00 0.00 O ATOM 249 CB GLN A 19 9.074 -5.088 -5.036 1.00 0.00 C ATOM 250 CG GLN A 19 10.175 -5.101 -6.098 1.00 0.00 C ATOM 251 CD GLN A 19 10.451 -6.544 -6.526 1.00 0.00 C ATOM 252 OE1 GLN A 19 9.536 -7.294 -6.799 1.00 0.00 O ATOM 253 NE2 GLN A 19 11.684 -6.966 -6.596 1.00 0.00 N ATOM 0 H GLN A 19 8.670 -5.159 -2.646 1.00 0.00 H new ATOM 0 HA GLN A 19 10.080 -3.250 -4.425 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.178 -5.952 -4.380 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.096 -5.164 -5.511 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.872 -4.506 -6.960 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.083 -4.647 -5.702 1.00 0.00 H new ATOM 0 HE21 GLN A 19 12.453 -6.336 -6.367 1.00 0.00 H new ATOM 0 HE22 GLN A 19 11.879 -7.926 -6.880 1.00 0.00 H new ATOM 262 N CYS A 20 7.034 -2.816 -3.723 1.00 0.00 N ATOM 263 CA CYS A 20 5.859 -1.952 -3.953 1.00 0.00 C ATOM 264 C CYS A 20 5.593 -1.095 -2.714 1.00 0.00 C ATOM 265 O CYS A 20 4.649 -0.331 -2.663 1.00 0.00 O ATOM 266 CB CYS A 20 4.734 -2.953 -4.180 1.00 0.00 C ATOM 267 SG CYS A 20 4.221 -3.697 -2.607 1.00 0.00 S ATOM 0 H CYS A 20 7.000 -3.357 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 20 5.978 -1.257 -4.784 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.885 -2.455 -4.648 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.065 -3.732 -4.867 1.00 0.00 H new ATOM 0 HG CYS A 20 5.271 -4.102 -1.956 1.00 0.00 H new ATOM 272 N GLN A 21 6.412 -1.231 -1.709 1.00 0.00 N ATOM 273 CA GLN A 21 6.205 -0.442 -0.467 1.00 0.00 C ATOM 274 C GLN A 21 6.863 0.933 -0.580 1.00 0.00 C ATOM 275 O GLN A 21 7.391 1.450 0.385 1.00 0.00 O ATOM 276 CB GLN A 21 6.883 -1.257 0.634 1.00 0.00 C ATOM 277 CG GLN A 21 5.921 -2.332 1.145 1.00 0.00 C ATOM 278 CD GLN A 21 6.069 -2.470 2.662 1.00 0.00 C ATOM 279 OE1 GLN A 21 5.231 -2.008 3.410 1.00 0.00 O ATOM 280 NE2 GLN A 21 7.108 -3.091 3.149 1.00 0.00 N ATOM 0 H GLN A 21 7.217 -1.857 -1.696 1.00 0.00 H new ATOM 0 HA GLN A 21 5.147 -0.270 -0.269 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.791 -1.721 0.250 1.00 0.00 H new ATOM 0 HB3 GLN A 21 7.181 -0.603 1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.895 -2.067 0.892 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.133 -3.285 0.660 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.811 -3.479 2.520 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.217 -3.189 4.158 1.00 0.00 H new ATOM 289 N LYS A 22 6.858 1.538 -1.739 1.00 0.00 N ATOM 290 CA LYS A 22 7.514 2.874 -1.844 1.00 0.00 C ATOM 291 C LYS A 22 6.835 3.801 -2.858 1.00 0.00 C ATOM 292 O LYS A 22 7.337 4.869 -3.145 1.00 0.00 O ATOM 293 CB LYS A 22 8.949 2.574 -2.273 1.00 0.00 C ATOM 294 CG LYS A 22 9.543 1.511 -1.348 1.00 0.00 C ATOM 295 CD LYS A 22 11.034 1.351 -1.645 1.00 0.00 C ATOM 296 CE LYS A 22 11.843 2.227 -0.685 1.00 0.00 C ATOM 297 NZ LYS A 22 12.962 1.359 -0.226 1.00 0.00 N ATOM 0 H LYS A 22 6.440 1.177 -2.596 1.00 0.00 H new ATOM 0 HA LYS A 22 7.452 3.404 -0.894 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.966 2.225 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.550 3.483 -2.234 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.398 1.798 -0.307 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.029 0.561 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.327 0.307 -1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.243 1.635 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.216 3.121 -1.185 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.233 2.562 0.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.563 1.889 0.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.577 0.519 0.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.529 1.061 -1.045 1.00 0.00 H new ATOM 311 N SER A 23 5.708 3.438 -3.398 1.00 0.00 N ATOM 312 CA SER A 23 5.060 4.370 -4.372 1.00 0.00 C ATOM 313 C SER A 23 3.576 4.073 -4.570 1.00 0.00 C ATOM 314 O SER A 23 3.038 4.208 -5.651 1.00 0.00 O ATOM 315 CB SER A 23 5.833 4.197 -5.678 1.00 0.00 C ATOM 316 OG SER A 23 6.518 5.405 -5.984 1.00 0.00 O ATOM 0 H SER A 23 5.215 2.563 -3.218 1.00 0.00 H new ATOM 0 HA SER A 23 5.096 5.396 -4.005 1.00 0.00 H new ATOM 0 HB2 SER A 23 6.544 3.376 -5.587 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.149 3.939 -6.487 1.00 0.00 H new ATOM 0 HG SER A 23 7.047 5.686 -5.209 1.00 0.00 H new ATOM 322 N CYS A 24 2.917 3.694 -3.532 1.00 0.00 N ATOM 323 CA CYS A 24 1.481 3.407 -3.602 1.00 0.00 C ATOM 324 C CYS A 24 0.719 4.561 -2.949 1.00 0.00 C ATOM 325 O CYS A 24 1.031 4.982 -1.866 1.00 0.00 O ATOM 326 CB CYS A 24 1.390 2.094 -2.844 1.00 0.00 C ATOM 327 SG CYS A 24 1.190 2.360 -1.074 1.00 0.00 S ATOM 0 H CYS A 24 3.330 3.568 -2.608 1.00 0.00 H new ATOM 0 HA CYS A 24 1.050 3.319 -4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.549 1.513 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.290 1.506 -3.024 1.00 0.00 H new ATOM 0 HG CYS A 24 0.721 3.554 -0.865 1.00 0.00 H new ATOM 332 N SER A 25 -0.247 5.114 -3.621 1.00 0.00 N ATOM 333 CA SER A 25 -0.975 6.282 -3.036 1.00 0.00 C ATOM 334 C SER A 25 -1.907 5.865 -1.904 1.00 0.00 C ATOM 335 O SER A 25 -2.776 6.614 -1.505 1.00 0.00 O ATOM 336 CB SER A 25 -1.768 6.880 -4.197 1.00 0.00 C ATOM 337 OG SER A 25 -2.373 8.097 -3.778 1.00 0.00 O ATOM 0 H SER A 25 -0.566 4.815 -4.543 1.00 0.00 H new ATOM 0 HA SER A 25 -0.281 6.997 -2.595 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.109 7.062 -5.046 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.532 6.177 -4.531 1.00 0.00 H new ATOM 0 HG SER A 25 -2.670 8.011 -2.848 1.00 0.00 H new ATOM 343 N CYS A 26 -1.732 4.700 -1.359 1.00 0.00 N ATOM 344 CA CYS A 26 -2.598 4.289 -0.244 1.00 0.00 C ATOM 345 C CYS A 26 -2.591 5.365 0.840 1.00 0.00 C ATOM 346 O CYS A 26 -1.558 5.662 1.406 1.00 0.00 O ATOM 347 CB CYS A 26 -1.930 3.030 0.264 1.00 0.00 C ATOM 348 SG CYS A 26 -2.576 1.606 -0.645 1.00 0.00 S ATOM 0 H CYS A 26 -1.026 4.020 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.638 4.136 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.850 3.100 0.135 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.116 2.910 1.331 1.00 0.00 H new ATOM 0 HG CYS A 26 -2.114 0.510 -0.120 1.00 0.00 H new ATOM 353 N PRO A 27 -3.744 5.906 1.113 1.00 0.00 N ATOM 354 CA PRO A 27 -3.850 6.943 2.162 1.00 0.00 C ATOM 355 C PRO A 27 -3.591 6.289 3.498 1.00 0.00 C ATOM 356 O PRO A 27 -4.479 5.704 4.060 1.00 0.00 O ATOM 357 CB PRO A 27 -5.288 7.439 2.039 1.00 0.00 C ATOM 358 CG PRO A 27 -6.025 6.303 1.402 1.00 0.00 C ATOM 359 CD PRO A 27 -5.040 5.609 0.496 1.00 0.00 C ATOM 0 HA PRO A 27 -3.140 7.765 2.066 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.707 7.686 3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.346 8.341 1.429 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.408 5.617 2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.883 6.666 0.837 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.226 4.536 0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -5.096 5.989 -0.524 1.00 0.00 H new ATOM 367 N THR A 28 -2.353 6.365 3.949 1.00 0.00 N ATOM 368 CA THR A 28 -1.896 5.709 5.215 1.00 0.00 C ATOM 369 C THR A 28 -3.028 5.525 6.196 1.00 0.00 C ATOM 370 O THR A 28 -3.144 6.131 7.242 1.00 0.00 O ATOM 371 CB THR A 28 -0.797 6.610 5.764 1.00 0.00 C ATOM 372 OG1 THR A 28 -1.248 7.957 5.775 1.00 0.00 O ATOM 373 CG2 THR A 28 0.427 6.483 4.862 1.00 0.00 C ATOM 0 H THR A 28 -1.615 6.878 3.466 1.00 0.00 H new ATOM 0 HA THR A 28 -1.525 4.701 5.032 1.00 0.00 H new ATOM 0 HB THR A 28 -0.542 6.315 6.782 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.541 8.536 6.130 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.225 7.122 5.240 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.765 5.447 4.852 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.166 6.789 3.849 1.00 0.00 H new ATOM 381 N GLY A 29 -3.833 4.635 5.784 1.00 0.00 N ATOM 382 CA GLY A 29 -5.037 4.194 6.506 1.00 0.00 C ATOM 383 C GLY A 29 -5.468 2.842 5.912 1.00 0.00 C ATOM 384 O GLY A 29 -6.285 2.146 6.481 1.00 0.00 O ATOM 0 H GLY A 29 -3.700 4.147 4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.830 4.095 7.572 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.835 4.929 6.404 1.00 0.00 H new ATOM 388 N CYS A 30 -4.937 2.458 4.754 1.00 0.00 N ATOM 389 CA CYS A 30 -5.349 1.163 4.152 1.00 0.00 C ATOM 390 C CYS A 30 -5.344 0.053 5.203 1.00 0.00 C ATOM 391 O CYS A 30 -4.327 -0.262 5.790 1.00 0.00 O ATOM 392 CB CYS A 30 -4.304 0.894 3.072 1.00 0.00 C ATOM 393 SG CYS A 30 -4.933 -0.348 1.915 1.00 0.00 S ATOM 0 H CYS A 30 -4.248 2.989 4.221 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.361 1.196 3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.070 1.816 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.377 0.545 3.527 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.933 0.147 1.248 1.00 0.00 H new ATOM 398 N ASN A 31 -6.478 -0.543 5.441 1.00 0.00 N ATOM 399 CA ASN A 31 -6.554 -1.637 6.451 1.00 0.00 C ATOM 400 C ASN A 31 -7.573 -2.691 6.004 1.00 0.00 C ATOM 401 O ASN A 31 -7.978 -3.542 6.771 1.00 0.00 O ATOM 402 CB ASN A 31 -7.011 -0.957 7.741 1.00 0.00 C ATOM 403 CG ASN A 31 -5.982 -1.217 8.844 1.00 0.00 C ATOM 404 OD1 ASN A 31 -6.177 -2.072 9.685 1.00 0.00 O ATOM 405 ND2 ASN A 31 -4.887 -0.508 8.878 1.00 0.00 N ATOM 0 H ASN A 31 -7.359 -0.320 4.978 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.601 -2.150 6.581 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.125 0.115 7.580 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.987 -1.339 8.041 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -4.196 -0.672 9.610 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -4.722 0.210 8.173 1.00 0.00 H new ATOM 412 N SER A 32 -7.986 -2.640 4.767 1.00 0.00 N ATOM 413 CA SER A 32 -8.974 -3.639 4.266 1.00 0.00 C ATOM 414 C SER A 32 -8.383 -4.420 3.090 1.00 0.00 C ATOM 415 O SER A 32 -7.319 -4.107 2.595 1.00 0.00 O ATOM 416 CB SER A 32 -10.177 -2.813 3.811 1.00 0.00 C ATOM 417 OG SER A 32 -10.630 -2.006 4.889 1.00 0.00 O ATOM 0 H SER A 32 -7.682 -1.949 4.081 1.00 0.00 H new ATOM 0 HA SER A 32 -9.247 -4.369 5.028 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.902 -2.186 2.963 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.978 -3.471 3.474 1.00 0.00 H new ATOM 0 HG SER A 32 -11.400 -1.474 4.598 1.00 0.00 H new ATOM 423 N ASP A 33 -9.068 -5.434 2.639 1.00 0.00 N ATOM 424 CA ASP A 33 -8.548 -6.235 1.494 1.00 0.00 C ATOM 425 C ASP A 33 -9.163 -5.736 0.184 1.00 0.00 C ATOM 426 O ASP A 33 -8.501 -5.657 -0.832 1.00 0.00 O ATOM 427 CB ASP A 33 -8.983 -7.672 1.781 1.00 0.00 C ATOM 428 CG ASP A 33 -7.786 -8.473 2.298 1.00 0.00 C ATOM 429 OD1 ASP A 33 -7.305 -8.155 3.374 1.00 0.00 O ATOM 430 OD2 ASP A 33 -7.371 -9.390 1.609 1.00 0.00 O ATOM 0 H ASP A 33 -9.965 -5.743 3.013 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.466 -6.155 1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.786 -7.680 2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.378 -8.132 0.875 1.00 0.00 H new ATOM 435 N ASP A 34 -10.422 -5.385 0.202 1.00 0.00 N ATOM 436 CA ASP A 34 -11.069 -4.876 -1.040 1.00 0.00 C ATOM 437 C ASP A 34 -10.951 -3.368 -1.105 1.00 0.00 C ATOM 438 O ASP A 34 -11.735 -2.679 -1.729 1.00 0.00 O ATOM 439 CB ASP A 34 -12.526 -5.331 -0.978 1.00 0.00 C ATOM 440 CG ASP A 34 -12.581 -6.853 -0.845 1.00 0.00 C ATOM 441 OD1 ASP A 34 -12.393 -7.524 -1.848 1.00 0.00 O ATOM 442 OD2 ASP A 34 -12.810 -7.324 0.256 1.00 0.00 O ATOM 0 H ASP A 34 -11.028 -5.429 1.021 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.591 -5.262 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.028 -4.863 -0.131 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.055 -5.015 -1.877 1.00 0.00 H new ATOM 447 N LYS A 35 -9.935 -2.877 -0.499 1.00 0.00 N ATOM 448 CA LYS A 35 -9.655 -1.425 -0.525 1.00 0.00 C ATOM 449 C LYS A 35 -8.179 -1.271 -0.805 1.00 0.00 C ATOM 450 O LYS A 35 -7.532 -0.317 -0.423 1.00 0.00 O ATOM 451 CB LYS A 35 -10.032 -0.887 0.856 1.00 0.00 C ATOM 452 CG LYS A 35 -10.238 0.627 0.774 1.00 0.00 C ATOM 453 CD LYS A 35 -11.681 0.926 0.358 1.00 0.00 C ATOM 454 CE LYS A 35 -11.691 1.560 -1.034 1.00 0.00 C ATOM 455 NZ LYS A 35 -13.128 1.612 -1.421 1.00 0.00 N ATOM 0 H LYS A 35 -9.262 -3.430 0.031 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.215 -0.879 -1.285 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.943 -1.370 1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.247 -1.120 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.024 1.086 1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -9.544 1.060 0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.267 0.007 0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -12.146 1.598 1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -11.250 2.557 -1.017 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.112 0.967 -1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.218 2.036 -2.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.519 0.648 -1.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -13.652 2.189 -0.732 1.00 0.00 H new ATOM 469 N CYS A 36 -7.662 -2.242 -1.489 1.00 0.00 N ATOM 470 CA CYS A 36 -6.231 -2.247 -1.852 1.00 0.00 C ATOM 471 C CYS A 36 -6.076 -2.657 -3.287 1.00 0.00 C ATOM 472 O CYS A 36 -5.528 -3.702 -3.579 1.00 0.00 O ATOM 473 CB CYS A 36 -5.605 -3.317 -1.009 1.00 0.00 C ATOM 474 SG CYS A 36 -3.828 -3.008 -0.820 1.00 0.00 S ATOM 0 H CYS A 36 -8.186 -3.052 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.783 -1.264 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.083 -3.344 -0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.765 -4.292 -1.469 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.393 -3.613 0.246 1.00 0.00 H new ATOM 479 N PRO A 37 -6.511 -1.814 -4.140 1.00 0.00 N ATOM 480 CA PRO A 37 -6.365 -2.073 -5.559 1.00 0.00 C ATOM 481 C PRO A 37 -4.995 -1.561 -5.966 1.00 0.00 C ATOM 482 O PRO A 37 -4.798 -0.994 -7.023 1.00 0.00 O ATOM 483 CB PRO A 37 -7.530 -1.303 -6.174 1.00 0.00 C ATOM 484 CG PRO A 37 -7.895 -0.244 -5.166 1.00 0.00 C ATOM 485 CD PRO A 37 -7.178 -0.548 -3.876 1.00 0.00 C ATOM 0 HA PRO A 37 -6.404 -3.116 -5.873 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.245 -0.856 -7.126 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -8.375 -1.963 -6.372 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.613 0.743 -5.533 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -8.973 -0.228 -5.006 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.464 0.235 -3.621 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.874 -0.629 -3.041 1.00 0.00 H new ATOM 493 N CYS A 38 -4.046 -1.757 -5.087 1.00 0.00 N ATOM 494 CA CYS A 38 -2.664 -1.296 -5.340 1.00 0.00 C ATOM 495 C CYS A 38 -1.845 -2.337 -6.064 1.00 0.00 C ATOM 496 O CYS A 38 -1.920 -3.527 -5.827 1.00 0.00 O ATOM 497 CB CYS A 38 -2.115 -1.032 -3.954 1.00 0.00 C ATOM 498 SG CYS A 38 -0.305 -0.974 -3.967 1.00 0.00 S ATOM 0 H CYS A 38 -4.181 -2.226 -4.191 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.633 -0.418 -5.985 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.509 -0.088 -3.578 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.452 -1.813 -3.272 1.00 0.00 H new ATOM 0 HG CYS A 38 0.130 -0.744 -2.764 1.00 0.00 H new ATOM 503 N GLY A 39 -1.044 -1.844 -6.931 1.00 0.00 N ATOM 504 CA GLY A 39 -0.135 -2.703 -7.727 1.00 0.00 C ATOM 505 C GLY A 39 1.237 -2.034 -7.755 1.00 0.00 C ATOM 506 O GLY A 39 2.147 -2.483 -8.425 1.00 0.00 O ATOM 0 H GLY A 39 -0.970 -0.848 -7.137 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.066 -3.697 -7.286 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.519 -2.830 -8.739 1.00 0.00 H new ATOM 510 N ASN A 40 1.392 -0.952 -7.029 1.00 0.00 N ATOM 511 CA ASN A 40 2.707 -0.249 -7.019 1.00 0.00 C ATOM 512 C ASN A 40 2.848 0.600 -5.752 1.00 0.00 C ATOM 513 O ASN A 40 2.910 1.811 -5.879 1.00 0.00 O ATOM 514 CB ASN A 40 2.688 0.641 -8.262 1.00 0.00 C ATOM 515 CG ASN A 40 1.337 1.353 -8.362 1.00 0.00 C ATOM 516 OD1 ASN A 40 0.371 0.786 -8.833 1.00 0.00 O ATOM 517 ND2 ASN A 40 1.227 2.583 -7.937 1.00 0.00 N ATOM 518 OXT ASN A 40 2.894 0.024 -4.678 1.00 0.00 O ATOM 0 H ASN A 40 0.668 -0.530 -6.448 1.00 0.00 H new ATOM 0 HA ASN A 40 3.546 -0.945 -7.027 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.494 1.373 -8.210 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.861 0.040 -9.155 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.331 3.066 -8.001 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.037 3.060 -7.541 1.00 0.00 H new