USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 Single : A 1 SER N :NH3+ 154:sc= 0.0679 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0533 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0834 K(o=-0.083,f=-1.5) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 12 GLN : amide:sc= -1.67 K(o=-1.7,f=-5.8!) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00987) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.44) USER MOD Single : A 30 LYS NZ :NH3+ -147:sc= -0.16 (180deg=-1.52!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0601) USER MOD Single : A 39 GLN : amide:sc= -0.0164 K(o=-0.016,f=-1.5) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 4.163 -3.754 5.757 1.00 0.00 N ATOM 2 CA SER A 1 4.208 -3.362 4.353 1.00 0.00 C ATOM 3 C SER A 1 5.120 -2.156 4.154 1.00 0.00 C ATOM 4 O SER A 1 4.905 -1.098 4.744 1.00 0.00 O ATOM 5 CB SER A 1 2.801 -3.040 3.846 1.00 0.00 C ATOM 6 OG SER A 1 1.883 -4.058 4.207 1.00 0.00 O ATOM 0 H1 SER A 1 3.265 -4.240 5.953 1.00 0.00 H new ATOM 0 H2 SER A 1 4.956 -4.395 5.964 1.00 0.00 H new ATOM 0 H3 SER A 1 4.237 -2.907 6.356 1.00 0.00 H new ATOM 0 HA SER A 1 4.610 -4.198 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.472 -2.086 4.259 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.818 -2.929 2.762 1.00 0.00 H new ATOM 0 HG SER A 1 0.991 -3.828 3.873 1.00 0.00 H new ATOM 12 N GLU A 2 6.140 -2.324 3.319 1.00 0.00 N ATOM 13 CA GLU A 2 7.086 -1.250 3.042 1.00 0.00 C ATOM 14 C GLU A 2 7.224 -1.020 1.540 1.00 0.00 C ATOM 15 O GLU A 2 6.931 -1.904 0.735 1.00 0.00 O ATOM 16 CB GLU A 2 8.453 -1.575 3.647 1.00 0.00 C ATOM 17 CG GLU A 2 8.709 -3.064 3.808 1.00 0.00 C ATOM 18 CD GLU A 2 8.606 -3.819 2.497 1.00 0.00 C ATOM 19 OE1 GLU A 2 9.447 -3.577 1.605 1.00 0.00 O ATOM 20 OE2 GLU A 2 7.685 -4.651 2.363 1.00 0.00 O ATOM 0 H GLU A 2 6.332 -3.194 2.822 1.00 0.00 H new ATOM 0 HA GLU A 2 6.703 -0.337 3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 2 9.231 -1.147 3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.533 -1.094 4.622 1.00 0.00 H new ATOM 0 HG2 GLU A 2 9.702 -3.214 4.232 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.993 -3.477 4.518 1.00 0.00 H new ATOM 27 N LYS A 3 7.673 0.175 1.169 1.00 0.00 N ATOM 28 CA LYS A 3 7.852 0.523 -0.236 1.00 0.00 C ATOM 29 C LYS A 3 8.789 1.717 -0.385 1.00 0.00 C ATOM 30 O LYS A 3 9.015 2.480 0.554 1.00 0.00 O ATOM 31 CB LYS A 3 6.500 0.838 -0.881 1.00 0.00 C ATOM 32 CG LYS A 3 5.811 -0.379 -1.473 1.00 0.00 C ATOM 33 CD LYS A 3 4.740 0.019 -2.475 1.00 0.00 C ATOM 34 CE LYS A 3 3.496 0.551 -1.780 1.00 0.00 C ATOM 35 NZ LYS A 3 2.537 -0.539 -1.449 1.00 0.00 N ATOM 0 H LYS A 3 7.920 0.919 1.822 1.00 0.00 H new ATOM 0 HA LYS A 3 8.299 -0.333 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.846 1.288 -0.134 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.645 1.581 -1.666 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.550 -1.015 -1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.362 -0.969 -0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.135 0.780 -3.148 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.475 -0.843 -3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.785 1.071 -0.866 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.006 1.283 -2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.703 -0.136 -0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.242 -1.019 -2.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.996 -1.225 -0.816 1.00 0.00 H new ATOM 49 N PRO A 4 9.346 1.886 -1.594 1.00 0.00 N ATOM 50 CA PRO A 4 10.266 2.987 -1.894 1.00 0.00 C ATOM 51 C PRO A 4 9.563 4.339 -1.922 1.00 0.00 C ATOM 52 O PRO A 4 10.211 5.385 -1.925 1.00 0.00 O ATOM 53 CB PRO A 4 10.800 2.633 -3.285 1.00 0.00 C ATOM 54 CG PRO A 4 9.737 1.785 -3.894 1.00 0.00 C ATOM 55 CD PRO A 4 9.121 1.015 -2.759 1.00 0.00 C ATOM 0 HA PRO A 4 11.043 3.087 -1.136 1.00 0.00 H new ATOM 0 HB2 PRO A 4 10.981 3.529 -3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.747 2.096 -3.221 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.991 2.398 -4.400 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.156 1.111 -4.641 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.059 0.834 -2.926 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.594 0.042 -2.630 1.00 0.00 H new ATOM 63 N GLN A 5 8.234 4.310 -1.941 1.00 0.00 N ATOM 64 CA GLN A 5 7.444 5.534 -1.966 1.00 0.00 C ATOM 65 C GLN A 5 7.626 6.327 -0.675 1.00 0.00 C ATOM 66 O GLN A 5 7.272 7.503 -0.604 1.00 0.00 O ATOM 67 CB GLN A 5 5.964 5.207 -2.173 1.00 0.00 C ATOM 68 CG GLN A 5 5.696 4.349 -3.399 1.00 0.00 C ATOM 69 CD GLN A 5 6.381 4.879 -4.643 1.00 0.00 C ATOM 70 OE1 GLN A 5 7.544 4.570 -4.904 1.00 0.00 O ATOM 71 NE2 GLN A 5 5.663 5.681 -5.419 1.00 0.00 N ATOM 0 H GLN A 5 7.683 3.452 -1.940 1.00 0.00 H new ATOM 0 HA GLN A 5 7.794 6.145 -2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.587 4.691 -1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.404 6.138 -2.262 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.036 3.331 -3.207 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.621 4.298 -3.574 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.702 5.911 -5.165 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.072 6.067 -6.270 1.00 0.00 H new ATOM 80 N GLN A 6 8.179 5.673 0.341 1.00 0.00 N ATOM 81 CA GLN A 6 8.406 6.317 1.630 1.00 0.00 C ATOM 82 C GLN A 6 9.227 7.591 1.464 1.00 0.00 C ATOM 83 O GLN A 6 9.075 8.542 2.231 1.00 0.00 O ATOM 84 CB GLN A 6 9.118 5.357 2.584 1.00 0.00 C ATOM 85 CG GLN A 6 10.539 5.022 2.161 1.00 0.00 C ATOM 86 CD GLN A 6 11.072 3.777 2.842 1.00 0.00 C ATOM 87 OE1 GLN A 6 10.593 3.383 3.906 1.00 0.00 O ATOM 88 NE2 GLN A 6 12.070 3.148 2.232 1.00 0.00 N ATOM 0 H GLN A 6 8.478 4.699 0.297 1.00 0.00 H new ATOM 0 HA GLN A 6 7.437 6.584 2.051 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.139 5.797 3.581 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.542 4.434 2.655 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.569 4.882 1.080 1.00 0.00 H new ATOM 0 HG3 GLN A 6 11.191 5.865 2.391 1.00 0.00 H new ATOM 0 HE21 GLN A 6 12.437 3.508 1.351 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.469 2.305 2.644 1.00 0.00 H new ATOM 97 N GLU A 7 10.096 7.603 0.459 1.00 0.00 N ATOM 98 CA GLU A 7 10.941 8.762 0.194 1.00 0.00 C ATOM 99 C GLU A 7 10.127 9.900 -0.416 1.00 0.00 C ATOM 100 O GLU A 7 10.371 11.074 -0.132 1.00 0.00 O ATOM 101 CB GLU A 7 12.088 8.381 -0.744 1.00 0.00 C ATOM 102 CG GLU A 7 13.447 8.356 -0.065 1.00 0.00 C ATOM 103 CD GLU A 7 14.569 7.993 -1.018 1.00 0.00 C ATOM 104 OE1 GLU A 7 14.281 7.377 -2.066 1.00 0.00 O ATOM 105 OE2 GLU A 7 15.735 8.324 -0.717 1.00 0.00 O ATOM 0 H GLU A 7 10.234 6.824 -0.185 1.00 0.00 H new ATOM 0 HA GLU A 7 11.355 9.102 1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.886 7.398 -1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.118 9.088 -1.573 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.649 9.334 0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.426 7.639 0.755 1.00 0.00 H new ATOM 112 N LEU A 8 9.161 9.545 -1.255 1.00 0.00 N ATOM 113 CA LEU A 8 8.309 10.535 -1.905 1.00 0.00 C ATOM 114 C LEU A 8 7.607 11.411 -0.872 1.00 0.00 C ATOM 115 O LEU A 8 7.603 12.636 -0.984 1.00 0.00 O ATOM 116 CB LEU A 8 7.273 9.843 -2.792 1.00 0.00 C ATOM 117 CG LEU A 8 6.492 10.749 -3.744 1.00 0.00 C ATOM 118 CD1 LEU A 8 7.412 11.326 -4.808 1.00 0.00 C ATOM 119 CD2 LEU A 8 5.344 9.984 -4.387 1.00 0.00 C ATOM 0 H LEU A 8 8.948 8.579 -1.502 1.00 0.00 H new ATOM 0 HA LEU A 8 8.941 11.171 -2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 8 7.781 9.081 -3.383 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.561 9.326 -2.149 1.00 0.00 H new ATOM 0 HG LEU A 8 6.075 11.575 -3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.838 11.968 -5.476 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.199 11.910 -4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.860 10.514 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.799 10.645 -5.061 1.00 0.00 H new ATOM 0 HD22 LEU A 8 5.740 9.138 -4.949 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.670 9.621 -3.612 1.00 0.00 H new ATOM 131 N GLU A 9 7.016 10.773 0.133 1.00 0.00 N ATOM 132 CA GLU A 9 6.313 11.496 1.187 1.00 0.00 C ATOM 133 C GLU A 9 7.199 12.585 1.785 1.00 0.00 C ATOM 134 O GLU A 9 6.717 13.650 2.167 1.00 0.00 O ATOM 135 CB GLU A 9 5.862 10.530 2.285 1.00 0.00 C ATOM 136 CG GLU A 9 4.776 9.565 1.839 1.00 0.00 C ATOM 137 CD GLU A 9 4.498 8.485 2.866 1.00 0.00 C ATOM 138 OE1 GLU A 9 5.197 8.454 3.900 1.00 0.00 O ATOM 139 OE2 GLU A 9 3.580 7.670 2.635 1.00 0.00 O ATOM 0 H GLU A 9 7.010 9.759 0.240 1.00 0.00 H new ATOM 0 HA GLU A 9 5.436 11.968 0.745 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.724 9.959 2.631 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.498 11.105 3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.859 10.121 1.644 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.072 9.100 0.899 1.00 0.00 H new ATOM 146 N GLU A 10 8.497 12.307 1.862 1.00 0.00 N ATOM 147 CA GLU A 10 9.450 13.262 2.415 1.00 0.00 C ATOM 148 C GLU A 10 9.672 14.427 1.455 1.00 0.00 C ATOM 149 O GLU A 10 9.705 15.588 1.866 1.00 0.00 O ATOM 150 CB GLU A 10 10.783 12.572 2.714 1.00 0.00 C ATOM 151 CG GLU A 10 10.664 11.420 3.698 1.00 0.00 C ATOM 152 CD GLU A 10 10.382 11.888 5.112 1.00 0.00 C ATOM 153 OE1 GLU A 10 10.433 13.113 5.352 1.00 0.00 O ATOM 154 OE2 GLU A 10 10.110 11.031 5.978 1.00 0.00 O ATOM 0 H GLU A 10 8.912 11.429 1.549 1.00 0.00 H new ATOM 0 HA GLU A 10 9.035 13.653 3.344 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.207 12.200 1.781 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.482 13.308 3.111 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.866 10.752 3.374 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.588 10.842 3.688 1.00 0.00 H new ATOM 161 N CYS A 11 9.826 14.110 0.174 1.00 0.00 N ATOM 162 CA CYS A 11 10.044 15.128 -0.846 1.00 0.00 C ATOM 163 C CYS A 11 8.849 16.074 -0.935 1.00 0.00 C ATOM 164 O CYS A 11 9.009 17.294 -0.921 1.00 0.00 O ATOM 165 CB CYS A 11 10.292 14.473 -2.206 1.00 0.00 C ATOM 166 SG CYS A 11 11.269 15.493 -3.356 1.00 0.00 S ATOM 0 H CYS A 11 9.804 13.155 -0.183 1.00 0.00 H new ATOM 0 HA CYS A 11 10.923 15.707 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.806 13.524 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.331 14.243 -2.667 1.00 0.00 H new ATOM 171 N GLN A 12 7.654 15.501 -1.027 1.00 0.00 N ATOM 172 CA GLN A 12 6.433 16.292 -1.117 1.00 0.00 C ATOM 173 C GLN A 12 6.201 17.085 0.165 1.00 0.00 C ATOM 174 O GLN A 12 5.846 18.262 0.123 1.00 0.00 O ATOM 175 CB GLN A 12 5.232 15.387 -1.395 1.00 0.00 C ATOM 176 CG GLN A 12 5.388 14.534 -2.644 1.00 0.00 C ATOM 177 CD GLN A 12 4.316 14.814 -3.679 1.00 0.00 C ATOM 178 OE1 GLN A 12 3.189 15.175 -3.340 1.00 0.00 O ATOM 179 NE2 GLN A 12 4.663 14.647 -4.950 1.00 0.00 N ATOM 0 H GLN A 12 7.505 14.492 -1.041 1.00 0.00 H new ATOM 0 HA GLN A 12 6.547 16.995 -1.942 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.074 14.734 -0.537 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.339 16.004 -1.496 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.369 14.716 -3.084 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.354 13.480 -2.367 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.609 14.346 -5.185 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.984 14.819 -5.691 1.00 0.00 H new ATOM 188 N ASN A 13 6.405 16.430 1.304 1.00 0.00 N ATOM 189 CA ASN A 13 6.215 17.073 2.599 1.00 0.00 C ATOM 190 C ASN A 13 7.052 18.345 2.703 1.00 0.00 C ATOM 191 O ASN A 13 6.607 19.350 3.257 1.00 0.00 O ATOM 192 CB ASN A 13 6.588 16.111 3.729 1.00 0.00 C ATOM 193 CG ASN A 13 6.422 16.737 5.100 1.00 0.00 C ATOM 194 OD1 ASN A 13 5.304 16.984 5.551 1.00 0.00 O ATOM 195 ND2 ASN A 13 7.539 16.998 5.770 1.00 0.00 N ATOM 0 H ASN A 13 6.702 15.455 1.356 1.00 0.00 H new ATOM 0 HA ASN A 13 5.163 17.342 2.692 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.966 15.218 3.663 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.622 15.789 3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.491 17.420 6.697 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.445 16.776 5.357 1.00 0.00 H new ATOM 202 N VAL A 14 8.266 18.294 2.164 1.00 0.00 N ATOM 203 CA VAL A 14 9.164 19.442 2.192 1.00 0.00 C ATOM 204 C VAL A 14 8.683 20.540 1.250 1.00 0.00 C ATOM 205 O VAL A 14 8.746 21.725 1.577 1.00 0.00 O ATOM 206 CB VAL A 14 10.600 19.041 1.805 1.00 0.00 C ATOM 207 CG1 VAL A 14 11.514 20.257 1.810 1.00 0.00 C ATOM 208 CG2 VAL A 14 11.125 17.966 2.745 1.00 0.00 C ATOM 0 H VAL A 14 8.650 17.469 1.703 1.00 0.00 H new ATOM 0 HA VAL A 14 9.163 19.819 3.215 1.00 0.00 H new ATOM 0 HB VAL A 14 10.584 18.632 0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.524 19.954 1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.147 20.991 1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.527 20.698 2.807 1.00 0.00 H new ATOM 0 HG21 VAL A 14 12.141 17.695 2.457 1.00 0.00 H new ATOM 0 HG22 VAL A 14 11.127 18.345 3.767 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.484 17.086 2.686 1.00 0.00 H new ATOM 218 N CYS A 15 8.202 20.137 0.079 1.00 0.00 N ATOM 219 CA CYS A 15 7.710 21.086 -0.913 1.00 0.00 C ATOM 220 C CYS A 15 6.586 21.942 -0.337 1.00 0.00 C ATOM 221 O CYS A 15 6.540 23.153 -0.555 1.00 0.00 O ATOM 222 CB CYS A 15 7.215 20.345 -2.157 1.00 0.00 C ATOM 223 SG CYS A 15 8.525 19.472 -3.073 1.00 0.00 S ATOM 0 H CYS A 15 8.142 19.160 -0.207 1.00 0.00 H new ATOM 0 HA CYS A 15 8.535 21.741 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.453 19.625 -1.859 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.734 21.059 -2.825 1.00 0.00 H new ATOM 228 N ARG A 16 5.683 21.304 0.400 1.00 0.00 N ATOM 229 CA ARG A 16 4.558 22.007 1.007 1.00 0.00 C ATOM 230 C ARG A 16 5.043 23.007 2.053 1.00 0.00 C ATOM 231 O ARG A 16 4.325 23.939 2.413 1.00 0.00 O ATOM 232 CB ARG A 16 3.593 21.009 1.649 1.00 0.00 C ATOM 233 CG ARG A 16 3.083 19.949 0.686 1.00 0.00 C ATOM 234 CD ARG A 16 2.820 18.630 1.396 1.00 0.00 C ATOM 235 NE ARG A 16 2.738 17.512 0.461 1.00 0.00 N ATOM 236 CZ ARG A 16 1.646 17.214 -0.235 1.00 0.00 C ATOM 237 NH1 ARG A 16 0.550 17.949 -0.101 1.00 0.00 N ATOM 238 NH2 ARG A 16 1.649 16.180 -1.066 1.00 0.00 N ATOM 0 H ARG A 16 5.708 20.302 0.591 1.00 0.00 H new ATOM 0 HA ARG A 16 4.036 22.553 0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.093 20.519 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.743 21.552 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.165 20.298 0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.813 19.796 -0.109 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.615 18.442 2.117 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.889 18.701 1.959 1.00 0.00 H new ATOM 0 HE ARG A 16 3.564 16.927 0.335 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.544 18.745 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.287 17.719 -0.636 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.490 15.613 -1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.810 15.952 -1.600 1.00 0.00 H new ATOM 252 N MET A 17 6.264 22.804 2.537 1.00 0.00 N ATOM 253 CA MET A 17 6.844 23.689 3.540 1.00 0.00 C ATOM 254 C MET A 17 7.528 24.883 2.883 1.00 0.00 C ATOM 255 O MET A 17 8.106 25.732 3.561 1.00 0.00 O ATOM 256 CB MET A 17 7.848 22.925 4.406 1.00 0.00 C ATOM 257 CG MET A 17 7.211 22.209 5.587 1.00 0.00 C ATOM 258 SD MET A 17 8.328 22.066 6.995 1.00 0.00 S ATOM 259 CE MET A 17 7.677 20.601 7.795 1.00 0.00 C ATOM 0 H MET A 17 6.870 22.035 2.251 1.00 0.00 H new ATOM 0 HA MET A 17 6.036 24.058 4.172 1.00 0.00 H new ATOM 0 HB2 MET A 17 8.368 22.195 3.786 1.00 0.00 H new ATOM 0 HB3 MET A 17 8.600 23.622 4.777 1.00 0.00 H new ATOM 0 HG2 MET A 17 6.314 22.747 5.893 1.00 0.00 H new ATOM 0 HG3 MET A 17 6.895 21.213 5.276 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.265 20.382 8.686 1.00 0.00 H new ATOM 0 HE2 MET A 17 6.638 20.772 8.078 1.00 0.00 H new ATOM 0 HE3 MET A 17 7.731 19.757 7.108 1.00 0.00 H new ATOM 269 N LYS A 18 7.459 24.942 1.557 1.00 0.00 N ATOM 270 CA LYS A 18 8.071 26.032 0.806 1.00 0.00 C ATOM 271 C LYS A 18 7.248 27.310 0.933 1.00 0.00 C ATOM 272 O LYS A 18 6.092 27.359 0.513 1.00 0.00 O ATOM 273 CB LYS A 18 8.211 25.648 -0.668 1.00 0.00 C ATOM 274 CG LYS A 18 9.168 24.492 -0.907 1.00 0.00 C ATOM 275 CD LYS A 18 10.554 24.794 -0.363 1.00 0.00 C ATOM 276 CE LYS A 18 11.581 23.791 -0.867 1.00 0.00 C ATOM 277 NZ LYS A 18 11.977 24.063 -2.276 1.00 0.00 N ATOM 0 H LYS A 18 6.985 24.247 0.980 1.00 0.00 H new ATOM 0 HA LYS A 18 9.061 26.215 1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.229 25.383 -1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.556 26.516 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.778 23.592 -0.432 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.232 24.287 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.851 25.800 -0.659 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.530 24.776 0.727 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.464 23.824 -0.229 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.171 22.784 -0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.738 23.412 -2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.157 23.924 -2.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.313 25.044 -2.359 1.00 0.00 H new ATOM 291 N ARG A 19 7.851 28.342 1.514 1.00 0.00 N ATOM 292 CA ARG A 19 7.173 29.620 1.697 1.00 0.00 C ATOM 293 C ARG A 19 7.417 30.540 0.505 1.00 0.00 C ATOM 294 O ARG A 19 7.739 31.717 0.673 1.00 0.00 O ATOM 295 CB ARG A 19 7.650 30.295 2.984 1.00 0.00 C ATOM 296 CG ARG A 19 7.131 29.632 4.249 1.00 0.00 C ATOM 297 CD ARG A 19 7.577 30.382 5.495 1.00 0.00 C ATOM 298 NE ARG A 19 8.929 30.012 5.902 1.00 0.00 N ATOM 299 CZ ARG A 19 9.219 28.895 6.561 1.00 0.00 C ATOM 300 NH1 ARG A 19 8.255 28.044 6.885 1.00 0.00 N ATOM 301 NH2 ARG A 19 10.475 28.628 6.897 1.00 0.00 N ATOM 0 H ARG A 19 8.808 28.318 1.866 1.00 0.00 H new ATOM 0 HA ARG A 19 6.103 29.428 1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 19 8.740 30.292 3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 19 7.335 31.338 2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.042 29.590 4.219 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.488 28.603 4.295 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.536 31.455 5.306 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.884 30.175 6.310 1.00 0.00 H new ATOM 0 HE ARG A 19 9.693 30.646 5.668 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.289 28.246 6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.480 27.187 7.391 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.219 29.280 6.649 1.00 0.00 H new ATOM 0 HH22 ARG A 19 10.696 27.770 7.403 1.00 0.00 H new ATOM 315 N TRP A 20 7.264 29.997 -0.697 1.00 0.00 N ATOM 316 CA TRP A 20 7.468 30.770 -1.916 1.00 0.00 C ATOM 317 C TRP A 20 6.135 31.123 -2.567 1.00 0.00 C ATOM 318 O TRP A 20 5.782 32.297 -2.683 1.00 0.00 O ATOM 319 CB TRP A 20 8.339 29.987 -2.901 1.00 0.00 C ATOM 320 CG TRP A 20 9.766 29.862 -2.461 1.00 0.00 C ATOM 321 CD1 TRP A 20 10.224 29.251 -1.329 1.00 0.00 C ATOM 322 CD2 TRP A 20 10.921 30.361 -3.145 1.00 0.00 C ATOM 323 NE1 TRP A 20 11.594 29.341 -1.268 1.00 0.00 N ATOM 324 CE2 TRP A 20 12.046 30.016 -2.371 1.00 0.00 C ATOM 325 CE3 TRP A 20 11.114 31.063 -4.338 1.00 0.00 C ATOM 326 CZ2 TRP A 20 13.342 30.352 -2.751 1.00 0.00 C ATOM 327 CZ3 TRP A 20 12.401 31.396 -4.714 1.00 0.00 C ATOM 328 CH2 TRP A 20 13.502 31.040 -3.923 1.00 0.00 C ATOM 0 H TRP A 20 6.999 29.024 -0.854 1.00 0.00 H new ATOM 0 HA TRP A 20 7.976 31.696 -1.648 1.00 0.00 H new ATOM 0 HB2 TRP A 20 7.919 28.990 -3.034 1.00 0.00 H new ATOM 0 HB3 TRP A 20 8.308 30.479 -3.873 1.00 0.00 H new ATOM 0 HD1 TRP A 20 9.601 28.768 -0.590 1.00 0.00 H new ATOM 0 HE1 TRP A 20 12.180 28.966 -0.522 1.00 0.00 H new ATOM 0 HE3 TRP A 20 10.272 31.340 -4.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 14.191 30.079 -2.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.561 31.940 -5.633 1.00 0.00 H new ATOM 0 HH2 TRP A 20 14.496 31.314 -4.245 1.00 0.00 H new ATOM 339 N SER A 21 5.399 30.101 -2.990 1.00 0.00 N ATOM 340 CA SER A 21 4.105 30.304 -3.631 1.00 0.00 C ATOM 341 C SER A 21 3.436 28.968 -3.941 1.00 0.00 C ATOM 342 O SER A 21 4.108 27.953 -4.131 1.00 0.00 O ATOM 343 CB SER A 21 4.271 31.115 -4.917 1.00 0.00 C ATOM 344 OG SER A 21 5.172 30.480 -5.808 1.00 0.00 O ATOM 0 H SER A 21 5.676 29.124 -2.901 1.00 0.00 H new ATOM 0 HA SER A 21 3.468 30.857 -2.941 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.302 31.238 -5.401 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.636 32.114 -4.676 1.00 0.00 H new ATOM 0 HG SER A 21 5.259 31.017 -6.623 1.00 0.00 H new ATOM 350 N THR A 22 2.108 28.976 -3.992 1.00 0.00 N ATOM 351 CA THR A 22 1.347 27.766 -4.280 1.00 0.00 C ATOM 352 C THR A 22 1.853 27.087 -5.547 1.00 0.00 C ATOM 353 O THR A 22 1.968 25.863 -5.602 1.00 0.00 O ATOM 354 CB THR A 22 -0.154 28.072 -4.438 1.00 0.00 C ATOM 355 OG1 THR A 22 -0.852 26.893 -4.855 1.00 0.00 O ATOM 356 CG2 THR A 22 -0.376 29.184 -5.452 1.00 0.00 C ATOM 0 H THR A 22 1.537 29.807 -3.838 1.00 0.00 H new ATOM 0 HA THR A 22 1.486 27.095 -3.432 1.00 0.00 H new ATOM 0 HB THR A 22 -0.539 28.400 -3.473 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.806 27.095 -4.952 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.444 29.382 -5.547 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.133 30.088 -5.118 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.023 28.879 -6.419 1.00 0.00 H new ATOM 364 N GLU A 23 2.152 27.889 -6.564 1.00 0.00 N ATOM 365 CA GLU A 23 2.647 27.363 -7.831 1.00 0.00 C ATOM 366 C GLU A 23 3.947 26.591 -7.629 1.00 0.00 C ATOM 367 O GLU A 23 4.128 25.505 -8.179 1.00 0.00 O ATOM 368 CB GLU A 23 2.867 28.501 -8.830 1.00 0.00 C ATOM 369 CG GLU A 23 1.584 29.197 -9.253 1.00 0.00 C ATOM 370 CD GLU A 23 0.746 28.353 -10.194 1.00 0.00 C ATOM 371 OE1 GLU A 23 -0.088 27.566 -9.700 1.00 0.00 O ATOM 372 OE2 GLU A 23 0.925 28.480 -11.423 1.00 0.00 O ATOM 0 H GLU A 23 2.060 28.904 -6.535 1.00 0.00 H new ATOM 0 HA GLU A 23 1.897 26.680 -8.229 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.540 29.236 -8.388 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.364 28.105 -9.715 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.997 29.438 -8.367 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.830 30.141 -9.739 1.00 0.00 H new ATOM 379 N MET A 24 4.849 27.160 -6.836 1.00 0.00 N ATOM 380 CA MET A 24 6.134 26.525 -6.562 1.00 0.00 C ATOM 381 C MET A 24 5.943 25.221 -5.794 1.00 0.00 C ATOM 382 O MET A 24 6.688 24.260 -5.988 1.00 0.00 O ATOM 383 CB MET A 24 7.035 27.472 -5.766 1.00 0.00 C ATOM 384 CG MET A 24 7.870 28.393 -6.640 1.00 0.00 C ATOM 385 SD MET A 24 9.357 27.593 -7.271 1.00 0.00 S ATOM 386 CE MET A 24 10.038 28.899 -8.290 1.00 0.00 C ATOM 0 H MET A 24 4.715 28.058 -6.372 1.00 0.00 H new ATOM 0 HA MET A 24 6.610 26.298 -7.516 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.417 28.076 -5.102 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.700 26.883 -5.134 1.00 0.00 H new ATOM 0 HG2 MET A 24 7.265 28.739 -7.478 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.153 29.275 -6.065 1.00 0.00 H new ATOM 0 HE1 MET A 24 10.964 28.556 -8.751 1.00 0.00 H new ATOM 0 HE2 MET A 24 9.322 29.164 -9.068 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.243 29.773 -7.672 1.00 0.00 H new ATOM 396 N VAL A 25 4.940 25.194 -4.922 1.00 0.00 N ATOM 397 CA VAL A 25 4.650 24.006 -4.127 1.00 0.00 C ATOM 398 C VAL A 25 4.130 22.872 -5.003 1.00 0.00 C ATOM 399 O VAL A 25 4.596 21.736 -4.908 1.00 0.00 O ATOM 400 CB VAL A 25 3.616 24.307 -3.026 1.00 0.00 C ATOM 401 CG1 VAL A 25 3.323 23.056 -2.212 1.00 0.00 C ATOM 402 CG2 VAL A 25 4.104 25.434 -2.130 1.00 0.00 C ATOM 0 H VAL A 25 4.315 25.981 -4.748 1.00 0.00 H new ATOM 0 HA VAL A 25 5.587 23.700 -3.661 1.00 0.00 H new ATOM 0 HB VAL A 25 2.689 24.628 -3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.590 23.288 -1.439 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.926 22.280 -2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.242 22.702 -1.746 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.361 25.633 -1.358 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.045 25.145 -1.662 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.257 26.333 -2.727 1.00 0.00 H new ATOM 412 N HIS A 26 3.161 23.188 -5.856 1.00 0.00 N ATOM 413 CA HIS A 26 2.579 22.195 -6.753 1.00 0.00 C ATOM 414 C HIS A 26 3.627 21.657 -7.722 1.00 0.00 C ATOM 415 O HIS A 26 3.817 20.446 -7.836 1.00 0.00 O ATOM 416 CB HIS A 26 1.411 22.802 -7.531 1.00 0.00 C ATOM 417 CG HIS A 26 0.332 21.817 -7.857 1.00 0.00 C ATOM 418 ND1 HIS A 26 -0.214 21.688 -9.117 1.00 0.00 N ATOM 419 CD2 HIS A 26 -0.302 20.909 -7.079 1.00 0.00 C ATOM 420 CE1 HIS A 26 -1.138 20.744 -9.099 1.00 0.00 C ATOM 421 NE2 HIS A 26 -1.211 20.255 -7.875 1.00 0.00 N ATOM 0 H HIS A 26 2.762 24.123 -5.945 1.00 0.00 H new ATOM 0 HA HIS A 26 2.211 21.367 -6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.983 23.618 -6.949 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.788 23.235 -8.457 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.126 20.732 -6.028 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.733 20.426 -9.943 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.840 19.512 -7.570 1.00 0.00 H new ATOM 429 N ARG A 27 4.303 22.565 -8.418 1.00 0.00 N ATOM 430 CA ARG A 27 5.330 22.182 -9.379 1.00 0.00 C ATOM 431 C ARG A 27 6.386 21.297 -8.723 1.00 0.00 C ATOM 432 O ARG A 27 6.882 20.348 -9.331 1.00 0.00 O ATOM 433 CB ARG A 27 5.991 23.426 -9.975 1.00 0.00 C ATOM 434 CG ARG A 27 5.178 24.076 -11.083 1.00 0.00 C ATOM 435 CD ARG A 27 5.525 25.549 -11.237 1.00 0.00 C ATOM 436 NE ARG A 27 5.020 26.101 -12.491 1.00 0.00 N ATOM 437 CZ ARG A 27 3.734 26.331 -12.728 1.00 0.00 C ATOM 438 NH1 ARG A 27 2.826 26.058 -11.801 1.00 0.00 N ATOM 439 NH2 ARG A 27 3.352 26.836 -13.895 1.00 0.00 N ATOM 0 H ARG A 27 4.158 23.571 -8.334 1.00 0.00 H new ATOM 0 HA ARG A 27 4.851 21.616 -10.178 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.156 24.155 -9.182 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.971 23.154 -10.367 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.363 23.557 -12.024 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.115 23.972 -10.865 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.108 26.109 -10.400 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.607 25.673 -11.196 1.00 0.00 H new ATOM 0 HE ARG A 27 5.692 26.322 -13.225 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.115 25.670 -10.903 1.00 0.00 H new ATOM 0 HH12 ARG A 27 1.839 26.236 -11.986 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.047 27.048 -14.611 1.00 0.00 H new ATOM 0 HH22 ARG A 27 2.364 27.012 -14.076 1.00 0.00 H new ATOM 453 N CYS A 28 6.725 21.614 -7.478 1.00 0.00 N ATOM 454 CA CYS A 28 7.721 20.848 -6.737 1.00 0.00 C ATOM 455 C CYS A 28 7.264 19.405 -6.545 1.00 0.00 C ATOM 456 O CYS A 28 7.971 18.467 -6.910 1.00 0.00 O ATOM 457 CB CYS A 28 7.985 21.497 -5.377 1.00 0.00 C ATOM 458 SG CYS A 28 9.337 20.721 -4.434 1.00 0.00 S ATOM 0 H CYS A 28 6.325 22.396 -6.960 1.00 0.00 H new ATOM 0 HA CYS A 28 8.645 20.844 -7.315 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.220 22.551 -5.528 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.072 21.456 -4.783 1.00 0.00 H new ATOM 463 N GLU A 29 6.077 19.237 -5.970 1.00 0.00 N ATOM 464 CA GLU A 29 5.528 17.909 -5.727 1.00 0.00 C ATOM 465 C GLU A 29 5.465 17.101 -7.020 1.00 0.00 C ATOM 466 O GLU A 29 5.924 15.960 -7.076 1.00 0.00 O ATOM 467 CB GLU A 29 4.131 18.015 -5.111 1.00 0.00 C ATOM 468 CG GLU A 29 4.120 18.664 -3.737 1.00 0.00 C ATOM 469 CD GLU A 29 2.775 18.545 -3.047 1.00 0.00 C ATOM 470 OE1 GLU A 29 1.981 17.666 -3.443 1.00 0.00 O ATOM 471 OE2 GLU A 29 2.516 19.331 -2.112 1.00 0.00 O ATOM 0 H GLU A 29 5.478 20.004 -5.664 1.00 0.00 H new ATOM 0 HA GLU A 29 6.187 17.394 -5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.491 18.590 -5.780 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.699 17.017 -5.036 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.886 18.201 -3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.382 19.717 -3.835 1.00 0.00 H new ATOM 478 N LYS A 30 4.892 17.701 -8.058 1.00 0.00 N ATOM 479 CA LYS A 30 4.770 17.041 -9.353 1.00 0.00 C ATOM 480 C LYS A 30 6.130 16.559 -9.848 1.00 0.00 C ATOM 481 O LYS A 30 6.236 15.506 -10.477 1.00 0.00 O ATOM 482 CB LYS A 30 4.149 17.993 -10.378 1.00 0.00 C ATOM 483 CG LYS A 30 2.648 18.159 -10.222 1.00 0.00 C ATOM 484 CD LYS A 30 2.175 19.495 -10.769 1.00 0.00 C ATOM 485 CE LYS A 30 1.947 19.434 -12.271 1.00 0.00 C ATOM 486 NZ LYS A 30 3.231 19.391 -13.025 1.00 0.00 N ATOM 0 H LYS A 30 4.504 18.644 -8.028 1.00 0.00 H new ATOM 0 HA LYS A 30 4.120 16.175 -9.232 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.625 18.969 -10.290 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.363 17.624 -11.381 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.136 17.350 -10.742 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.380 18.081 -9.168 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.250 19.786 -10.271 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.914 20.264 -10.543 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.354 18.552 -12.513 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.369 20.303 -12.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.118 19.888 -13.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.977 19.853 -12.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.495 18.401 -13.204 1.00 0.00 H new ATOM 500 N LYS A 31 7.168 17.336 -9.561 1.00 0.00 N ATOM 501 CA LYS A 31 8.522 16.989 -9.976 1.00 0.00 C ATOM 502 C LYS A 31 9.029 15.768 -9.213 1.00 0.00 C ATOM 503 O LYS A 31 9.473 14.789 -9.813 1.00 0.00 O ATOM 504 CB LYS A 31 9.466 18.172 -9.750 1.00 0.00 C ATOM 505 CG LYS A 31 9.618 19.069 -10.966 1.00 0.00 C ATOM 506 CD LYS A 31 10.967 19.768 -10.978 1.00 0.00 C ATOM 507 CE LYS A 31 11.339 20.238 -12.377 1.00 0.00 C ATOM 508 NZ LYS A 31 10.592 21.466 -12.766 1.00 0.00 N ATOM 0 H LYS A 31 7.098 18.211 -9.042 1.00 0.00 H new ATOM 0 HA LYS A 31 8.499 16.748 -11.039 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.097 18.766 -8.914 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.447 17.794 -9.463 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.507 18.475 -11.873 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.822 19.813 -10.972 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.942 20.622 -10.301 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.733 19.088 -10.605 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.410 20.435 -12.421 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.131 19.444 -13.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.873 21.754 -13.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.571 21.271 -12.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.810 22.232 -12.097 1.00 0.00 H new ATOM 522 N CYS A 32 8.958 15.833 -7.888 1.00 0.00 N ATOM 523 CA CYS A 32 9.407 14.733 -7.043 1.00 0.00 C ATOM 524 C CYS A 32 8.707 13.432 -7.427 1.00 0.00 C ATOM 525 O CYS A 32 9.249 12.344 -7.233 1.00 0.00 O ATOM 526 CB CYS A 32 9.142 15.052 -5.571 1.00 0.00 C ATOM 527 SG CYS A 32 10.296 16.265 -4.853 1.00 0.00 S ATOM 0 H CYS A 32 8.594 16.636 -7.376 1.00 0.00 H new ATOM 0 HA CYS A 32 10.479 14.607 -7.193 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.125 15.430 -5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 32 9.197 14.129 -4.995 1.00 0.00 H new ATOM 532 N GLU A 33 7.501 13.553 -7.973 1.00 0.00 N ATOM 533 CA GLU A 33 6.728 12.387 -8.383 1.00 0.00 C ATOM 534 C GLU A 33 7.302 11.775 -9.658 1.00 0.00 C ATOM 535 O GLU A 33 7.586 10.579 -9.710 1.00 0.00 O ATOM 536 CB GLU A 33 5.263 12.770 -8.602 1.00 0.00 C ATOM 537 CG GLU A 33 4.391 12.570 -7.375 1.00 0.00 C ATOM 538 CD GLU A 33 3.791 11.179 -7.306 1.00 0.00 C ATOM 539 OE1 GLU A 33 4.325 10.268 -7.974 1.00 0.00 O ATOM 540 OE2 GLU A 33 2.787 11.001 -6.584 1.00 0.00 O ATOM 0 H GLU A 33 7.039 14.446 -8.141 1.00 0.00 H new ATOM 0 HA GLU A 33 6.786 11.645 -7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.211 13.815 -8.907 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.860 12.178 -9.424 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.985 12.750 -6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 33 3.589 13.308 -7.380 1.00 0.00 H new ATOM 547 N GLU A 34 7.468 12.605 -10.683 1.00 0.00 N ATOM 548 CA GLU A 34 8.005 12.145 -11.958 1.00 0.00 C ATOM 549 C GLU A 34 9.449 11.675 -11.802 1.00 0.00 C ATOM 550 O GLU A 34 9.853 10.669 -12.385 1.00 0.00 O ATOM 551 CB GLU A 34 7.931 13.262 -13.001 1.00 0.00 C ATOM 552 CG GLU A 34 8.596 14.554 -12.557 1.00 0.00 C ATOM 553 CD GLU A 34 8.500 15.649 -13.602 1.00 0.00 C ATOM 554 OE1 GLU A 34 7.452 16.325 -13.658 1.00 0.00 O ATOM 555 OE2 GLU A 34 9.473 15.829 -14.365 1.00 0.00 O ATOM 0 H GLU A 34 7.239 13.598 -10.655 1.00 0.00 H new ATOM 0 HA GLU A 34 7.401 11.303 -12.295 1.00 0.00 H new ATOM 0 HB2 GLU A 34 8.402 12.919 -13.922 1.00 0.00 H new ATOM 0 HB3 GLU A 34 6.885 13.463 -13.233 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.132 14.898 -11.632 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.645 14.360 -12.335 1.00 0.00 H new ATOM 562 N LYS A 35 10.222 12.411 -11.011 1.00 0.00 N ATOM 563 CA LYS A 35 11.621 12.072 -10.776 1.00 0.00 C ATOM 564 C LYS A 35 11.739 10.775 -9.982 1.00 0.00 C ATOM 565 O LYS A 35 12.807 10.164 -9.927 1.00 0.00 O ATOM 566 CB LYS A 35 12.324 13.206 -10.028 1.00 0.00 C ATOM 567 CG LYS A 35 13.486 13.813 -10.795 1.00 0.00 C ATOM 568 CD LYS A 35 14.584 12.792 -11.042 1.00 0.00 C ATOM 569 CE LYS A 35 15.813 13.436 -11.667 1.00 0.00 C ATOM 570 NZ LYS A 35 16.558 14.274 -10.687 1.00 0.00 N ATOM 0 H LYS A 35 9.903 13.247 -10.521 1.00 0.00 H new ATOM 0 HA LYS A 35 12.103 11.931 -11.744 1.00 0.00 H new ATOM 0 HB2 LYS A 35 11.598 13.988 -9.806 1.00 0.00 H new ATOM 0 HB3 LYS A 35 12.688 12.829 -9.072 1.00 0.00 H new ATOM 0 HG2 LYS A 35 13.130 14.204 -11.748 1.00 0.00 H new ATOM 0 HG3 LYS A 35 13.891 14.657 -10.236 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.860 12.317 -10.100 1.00 0.00 H new ATOM 0 HD3 LYS A 35 14.210 12.006 -11.698 1.00 0.00 H new ATOM 0 HE2 LYS A 35 16.472 12.660 -12.056 1.00 0.00 H new ATOM 0 HE3 LYS A 35 15.510 14.051 -12.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 17.464 14.571 -11.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 15.994 15.115 -10.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 16.737 13.722 -9.824 1.00 0.00 H new ATOM 584 N PHE A 36 10.636 10.358 -9.370 1.00 0.00 N ATOM 585 CA PHE A 36 10.616 9.132 -8.581 1.00 0.00 C ATOM 586 C PHE A 36 10.609 7.903 -9.485 1.00 0.00 C ATOM 587 O PHE A 36 11.548 7.108 -9.476 1.00 0.00 O ATOM 588 CB PHE A 36 9.393 9.111 -7.662 1.00 0.00 C ATOM 589 CG PHE A 36 9.706 8.687 -6.256 1.00 0.00 C ATOM 590 CD1 PHE A 36 10.229 9.592 -5.346 1.00 0.00 C ATOM 591 CD2 PHE A 36 9.476 7.385 -5.843 1.00 0.00 C ATOM 592 CE1 PHE A 36 10.519 9.205 -4.052 1.00 0.00 C ATOM 593 CE2 PHE A 36 9.763 6.992 -4.549 1.00 0.00 C ATOM 594 CZ PHE A 36 10.285 7.903 -3.652 1.00 0.00 C ATOM 0 H PHE A 36 9.744 10.851 -9.405 1.00 0.00 H new ATOM 0 HA PHE A 36 11.519 9.107 -7.972 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.947 10.105 -7.642 1.00 0.00 H new ATOM 0 HB3 PHE A 36 8.647 8.435 -8.079 1.00 0.00 H new ATOM 0 HD1 PHE A 36 10.412 10.611 -5.652 1.00 0.00 H new ATOM 0 HD2 PHE A 36 9.068 6.668 -6.540 1.00 0.00 H new ATOM 0 HE1 PHE A 36 10.928 9.920 -3.353 1.00 0.00 H new ATOM 0 HE2 PHE A 36 9.579 5.974 -4.240 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.510 7.599 -2.640 1.00 0.00 H new ATOM 604 N GLU A 37 9.542 7.756 -10.264 1.00 0.00 N ATOM 605 CA GLU A 37 9.411 6.622 -11.173 1.00 0.00 C ATOM 606 C GLU A 37 8.497 6.968 -12.345 1.00 0.00 C ATOM 607 O GLU A 37 7.818 7.995 -12.335 1.00 0.00 O ATOM 608 CB GLU A 37 8.863 5.404 -10.427 1.00 0.00 C ATOM 609 CG GLU A 37 7.360 5.449 -10.208 1.00 0.00 C ATOM 610 CD GLU A 37 6.908 4.549 -9.075 1.00 0.00 C ATOM 611 OE1 GLU A 37 7.728 4.269 -8.175 1.00 0.00 O ATOM 612 OE2 GLU A 37 5.734 4.123 -9.088 1.00 0.00 O ATOM 0 H GLU A 37 8.757 8.407 -10.284 1.00 0.00 H new ATOM 0 HA GLU A 37 10.401 6.385 -11.564 1.00 0.00 H new ATOM 0 HB2 GLU A 37 9.113 4.503 -10.987 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.360 5.327 -9.460 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.058 6.474 -9.995 1.00 0.00 H new ATOM 0 HG3 GLU A 37 6.854 5.152 -11.127 1.00 0.00 H new ATOM 619 N ARG A 38 8.488 6.104 -13.355 1.00 0.00 N ATOM 620 CA ARG A 38 7.661 6.318 -14.536 1.00 0.00 C ATOM 621 C ARG A 38 7.281 4.989 -15.182 1.00 0.00 C ATOM 622 O ARG A 38 8.072 4.046 -15.196 1.00 0.00 O ATOM 623 CB ARG A 38 8.398 7.197 -15.548 1.00 0.00 C ATOM 624 CG ARG A 38 9.912 7.114 -15.438 1.00 0.00 C ATOM 625 CD ARG A 38 10.411 5.697 -15.673 1.00 0.00 C ATOM 626 NE ARG A 38 11.783 5.675 -16.173 1.00 0.00 N ATOM 627 CZ ARG A 38 12.847 5.895 -15.409 1.00 0.00 C ATOM 628 NH1 ARG A 38 12.698 6.151 -14.117 1.00 0.00 N ATOM 629 NH2 ARG A 38 14.063 5.858 -15.938 1.00 0.00 N ATOM 0 H ARG A 38 9.044 5.249 -13.379 1.00 0.00 H new ATOM 0 HA ARG A 38 6.748 6.824 -14.222 1.00 0.00 H new ATOM 0 HB2 ARG A 38 8.099 6.906 -16.555 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.088 8.233 -15.410 1.00 0.00 H new ATOM 0 HG2 ARG A 38 10.368 7.787 -16.164 1.00 0.00 H new ATOM 0 HG3 ARG A 38 10.225 7.452 -14.450 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.356 5.134 -14.741 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.757 5.196 -16.387 1.00 0.00 H new ATOM 0 HE ARG A 38 11.932 5.480 -17.163 1.00 0.00 H new ATOM 0 HH11 ARG A 38 11.764 6.179 -13.707 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.517 6.320 -13.533 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.181 5.661 -16.932 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.880 6.027 -15.351 1.00 0.00 H new ATOM 643 N GLN A 39 6.065 4.922 -15.715 1.00 0.00 N ATOM 644 CA GLN A 39 5.580 3.708 -16.361 1.00 0.00 C ATOM 645 C GLN A 39 6.325 3.451 -17.667 1.00 0.00 C ATOM 646 O GLN A 39 7.085 2.490 -17.780 1.00 0.00 O ATOM 647 CB GLN A 39 4.078 3.813 -16.629 1.00 0.00 C ATOM 648 CG GLN A 39 3.239 2.893 -15.757 1.00 0.00 C ATOM 649 CD GLN A 39 3.145 1.486 -16.313 1.00 0.00 C ATOM 650 OE1 GLN A 39 3.768 1.163 -17.324 1.00 0.00 O ATOM 651 NE2 GLN A 39 2.364 0.639 -15.653 1.00 0.00 N ATOM 0 H GLN A 39 5.398 5.694 -15.712 1.00 0.00 H new ATOM 0 HA GLN A 39 5.764 2.870 -15.688 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.760 4.843 -16.468 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.887 3.581 -17.677 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.669 2.856 -14.756 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.236 3.308 -15.658 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.865 0.949 -14.819 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.263 -0.322 -15.980 1.00 0.00 H new ATOM 660 N GLN A 40 6.101 4.317 -18.650 1.00 0.00 N ATOM 661 CA GLN A 40 6.752 4.183 -19.948 1.00 0.00 C ATOM 662 C GLN A 40 7.001 5.550 -20.576 1.00 0.00 C ATOM 663 O GLN A 40 6.285 6.512 -20.297 1.00 0.00 O ATOM 664 CB GLN A 40 5.897 3.327 -20.884 1.00 0.00 C ATOM 665 CG GLN A 40 4.674 4.051 -21.425 1.00 0.00 C ATOM 666 CD GLN A 40 3.790 3.154 -22.268 1.00 0.00 C ATOM 667 OE1 GLN A 40 2.993 2.377 -21.741 1.00 0.00 O ATOM 668 NE2 GLN A 40 3.926 3.256 -23.585 1.00 0.00 N ATOM 0 H GLN A 40 5.474 5.118 -18.573 1.00 0.00 H new ATOM 0 HA GLN A 40 7.714 3.693 -19.795 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.511 2.994 -21.721 1.00 0.00 H new ATOM 0 HB3 GLN A 40 5.573 2.433 -20.351 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.093 4.448 -20.592 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.996 4.903 -22.023 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.599 3.913 -23.979 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.357 2.677 -24.203 1.00 0.00 H new ATOM 677 N ARG A 41 8.020 5.629 -21.426 1.00 0.00 N ATOM 678 CA ARG A 41 8.364 6.879 -22.092 1.00 0.00 C ATOM 679 C ARG A 41 7.589 7.031 -23.398 1.00 0.00 C ATOM 680 O ARG A 41 6.709 7.884 -23.513 1.00 0.00 O ATOM 681 CB ARG A 41 9.867 6.937 -22.370 1.00 0.00 C ATOM 682 CG ARG A 41 10.528 8.216 -21.884 1.00 0.00 C ATOM 683 CD ARG A 41 11.742 8.572 -22.728 1.00 0.00 C ATOM 684 NE ARG A 41 12.209 9.931 -22.469 1.00 0.00 N ATOM 685 CZ ARG A 41 13.372 10.404 -22.902 1.00 0.00 C ATOM 686 NH1 ARG A 41 14.183 9.630 -23.612 1.00 0.00 N ATOM 687 NH2 ARG A 41 13.727 11.652 -22.626 1.00 0.00 N ATOM 0 H ARG A 41 8.621 4.842 -21.669 1.00 0.00 H new ATOM 0 HA ARG A 41 8.092 7.701 -21.430 1.00 0.00 H new ATOM 0 HB2 ARG A 41 10.349 6.085 -21.892 1.00 0.00 H new ATOM 0 HB3 ARG A 41 10.034 6.837 -23.443 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.808 9.034 -21.917 1.00 0.00 H new ATOM 0 HG3 ARG A 41 10.829 8.098 -20.843 1.00 0.00 H new ATOM 0 HD2 ARG A 41 12.547 7.867 -22.521 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.492 8.470 -23.784 1.00 0.00 H new ATOM 0 HE ARG A 41 11.609 10.551 -21.925 1.00 0.00 H new ATOM 0 HH11 ARG A 41 13.914 8.670 -23.826 1.00 0.00 H new ATOM 0 HH12 ARG A 41 15.076 9.995 -23.944 1.00 0.00 H new ATOM 0 HH21 ARG A 41 13.106 12.250 -22.080 1.00 0.00 H new ATOM 0 HH22 ARG A 41 14.621 12.014 -22.959 1.00 0.00 H new TER 701 ARG A 41