USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 11 SER OG : rot 180:sc= 0.006 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -87:sc= 1.16 USER MOD Single : A 17 GLN : amide:sc= 0.976 K(o=0.98,f=-6.7!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 1.19 (180deg=1.03) USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.09) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N GLU A 3 5.889 2.416 2.947 1.00 0.00 N ATOM 27 CA GLU A 3 5.841 3.104 1.651 1.00 0.00 C ATOM 28 C GLU A 3 4.953 2.292 0.685 1.00 0.00 C ATOM 29 O GLU A 3 4.708 1.107 0.916 1.00 0.00 O ATOM 30 CB GLU A 3 7.273 3.198 1.078 1.00 0.00 C ATOM 31 CG GLU A 3 7.480 4.395 0.143 1.00 0.00 C ATOM 32 CD GLU A 3 8.900 4.394 -0.437 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.856 4.713 0.300 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.081 4.051 -1.629 1.00 0.00 O ATOM 0 HA GLU A 3 5.429 4.106 1.773 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.982 3.265 1.903 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.500 2.280 0.536 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.751 4.360 -0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.306 5.323 0.688 1.00 0.00 H new ATOM 41 N CYS A 4 4.508 2.878 -0.431 1.00 0.00 N ATOM 42 CA CYS A 4 4.372 2.149 -1.693 1.00 0.00 C ATOM 43 C CYS A 4 5.763 2.117 -2.334 1.00 0.00 C ATOM 44 O CYS A 4 6.184 3.129 -2.887 1.00 0.00 O ATOM 45 CB CYS A 4 3.364 2.827 -2.629 1.00 0.00 C ATOM 46 SG CYS A 4 1.712 3.085 -1.949 1.00 0.00 S ATOM 0 H CYS A 4 4.235 3.859 -0.484 1.00 0.00 H new ATOM 0 HA CYS A 4 3.996 1.142 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.768 3.794 -2.929 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.274 2.225 -3.533 1.00 0.00 H new ATOM 51 N VAL A 5 6.495 1.005 -2.199 1.00 0.00 N ATOM 52 CA VAL A 5 7.954 0.893 -2.378 1.00 0.00 C ATOM 53 C VAL A 5 8.383 1.340 -3.781 1.00 0.00 C ATOM 54 O VAL A 5 8.298 0.574 -4.742 1.00 0.00 O ATOM 55 CB VAL A 5 8.440 -0.536 -2.051 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.971 -0.635 -2.140 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.027 -0.957 -0.631 1.00 0.00 C ATOM 0 H VAL A 5 6.068 0.113 -1.950 1.00 0.00 H new ATOM 0 HA VAL A 5 8.434 1.570 -1.672 1.00 0.00 H new ATOM 0 HB VAL A 5 7.976 -1.195 -2.785 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.284 -1.652 -1.905 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.294 -0.380 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.422 0.057 -1.429 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.384 -1.967 -0.433 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.463 -0.269 0.094 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.941 -0.933 -0.546 1.00 0.00 H new ATOM 67 N ARG A 6 8.766 2.615 -3.923 1.00 0.00 N ATOM 68 CA ARG A 6 8.908 3.342 -5.194 1.00 0.00 C ATOM 69 C ARG A 6 7.745 3.060 -6.167 1.00 0.00 C ATOM 70 O ARG A 6 7.940 2.902 -7.373 1.00 0.00 O ATOM 71 CB ARG A 6 10.305 3.086 -5.801 1.00 0.00 C ATOM 72 CG ARG A 6 11.485 3.247 -4.819 1.00 0.00 C ATOM 73 CD ARG A 6 11.571 4.632 -4.152 1.00 0.00 C ATOM 74 NE ARG A 6 11.538 4.542 -2.679 1.00 0.00 N ATOM 75 CZ ARG A 6 12.562 4.525 -1.834 1.00 0.00 C ATOM 76 NH1 ARG A 6 13.808 4.527 -2.250 1.00 0.00 N ATOM 77 NH2 ARG A 6 12.357 4.502 -0.542 1.00 0.00 N ATOM 0 H ARG A 6 8.997 3.197 -3.118 1.00 0.00 H new ATOM 0 HA ARG A 6 8.840 4.411 -4.991 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.327 2.075 -6.209 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.452 3.770 -6.637 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.402 2.487 -4.042 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.416 3.056 -5.353 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.490 5.128 -4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.743 5.251 -4.496 1.00 0.00 H new ATOM 0 HE ARG A 6 10.611 4.486 -2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.012 4.542 -3.249 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.571 4.514 -1.574 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.405 4.497 -0.177 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.150 4.489 0.100 1.00 0.00 H new ATOM 91 N GLY A 7 6.528 2.921 -5.631 1.00 0.00 N ATOM 92 CA GLY A 7 5.282 2.584 -6.326 1.00 0.00 C ATOM 93 C GLY A 7 4.887 1.097 -6.320 1.00 0.00 C ATOM 94 O GLY A 7 3.817 0.781 -6.830 1.00 0.00 O ATOM 0 H GLY A 7 6.378 3.050 -4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.471 3.157 -5.875 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.367 2.913 -7.362 1.00 0.00 H new ATOM 98 N ARG A 8 5.706 0.182 -5.775 1.00 0.00 N ATOM 99 CA ARG A 8 5.411 -1.255 -5.695 1.00 0.00 C ATOM 100 C ARG A 8 4.760 -1.654 -4.358 1.00 0.00 C ATOM 101 O ARG A 8 4.714 -0.885 -3.398 1.00 0.00 O ATOM 102 CB ARG A 8 6.700 -2.072 -5.938 1.00 0.00 C ATOM 103 CG ARG A 8 7.178 -2.148 -7.399 1.00 0.00 C ATOM 104 CD ARG A 8 8.257 -1.130 -7.807 1.00 0.00 C ATOM 105 NE ARG A 8 7.731 0.185 -8.214 1.00 0.00 N ATOM 106 CZ ARG A 8 7.084 0.506 -9.327 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.710 -0.385 -10.214 1.00 0.00 N ATOM 108 NH2 ARG A 8 6.817 1.766 -9.563 1.00 0.00 N ATOM 0 H ARG A 8 6.609 0.427 -5.370 1.00 0.00 H new ATOM 0 HA ARG A 8 4.684 -1.481 -6.475 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.500 -1.641 -5.336 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.538 -3.087 -5.575 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.564 -3.151 -7.583 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.315 -2.014 -8.051 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.942 -0.991 -6.971 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.839 -1.546 -8.630 1.00 0.00 H new ATOM 0 HE ARG A 8 7.884 0.948 -7.554 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.915 -1.373 -10.062 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.214 -0.090 -11.055 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.106 2.482 -8.896 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.320 2.031 -10.413 1.00 0.00 H new ATOM 122 N CYS A 9 4.299 -2.907 -4.308 1.00 0.00 N ATOM 123 CA CYS A 9 3.788 -3.616 -3.143 1.00 0.00 C ATOM 124 C CYS A 9 4.202 -5.099 -3.226 1.00 0.00 C ATOM 125 O CYS A 9 4.349 -5.613 -4.338 1.00 0.00 O ATOM 126 CB CYS A 9 2.258 -3.513 -3.147 1.00 0.00 C ATOM 127 SG CYS A 9 1.583 -2.130 -2.208 1.00 0.00 S ATOM 0 H CYS A 9 4.274 -3.490 -5.144 1.00 0.00 H new ATOM 0 HA CYS A 9 4.192 -3.181 -2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.917 -3.432 -4.179 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.846 -4.439 -2.747 1.00 0.00 H new ATOM 132 N PRO A 10 4.351 -5.805 -2.088 1.00 0.00 N ATOM 133 CA PRO A 10 4.438 -7.266 -2.043 1.00 0.00 C ATOM 134 C PRO A 10 3.213 -7.981 -2.639 1.00 0.00 C ATOM 135 O PRO A 10 2.143 -7.392 -2.810 1.00 0.00 O ATOM 136 CB PRO A 10 4.597 -7.628 -0.560 1.00 0.00 C ATOM 137 CG PRO A 10 5.149 -6.354 0.076 1.00 0.00 C ATOM 138 CD PRO A 10 4.501 -5.250 -0.754 1.00 0.00 C ATOM 0 HA PRO A 10 5.277 -7.598 -2.655 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.644 -7.915 -0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.278 -8.468 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.879 -6.279 1.129 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.237 -6.314 0.022 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.536 -4.962 -0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.122 -4.354 -0.769 1.00 0.00 H new ATOM 146 N SER A 11 3.367 -9.286 -2.885 1.00 0.00 N ATOM 147 CA SER A 11 2.384 -10.197 -3.480 1.00 0.00 C ATOM 148 C SER A 11 0.987 -10.081 -2.861 1.00 0.00 C ATOM 149 O SER A 11 0.751 -10.541 -1.746 1.00 0.00 O ATOM 150 CB SER A 11 2.897 -11.638 -3.364 1.00 0.00 C ATOM 151 OG SER A 11 4.196 -11.733 -3.917 1.00 0.00 O ATOM 0 H SER A 11 4.239 -9.765 -2.659 1.00 0.00 H new ATOM 0 HA SER A 11 2.274 -9.911 -4.526 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.914 -11.944 -2.318 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.221 -12.317 -3.883 1.00 0.00 H new ATOM 0 HG SER A 11 4.518 -12.655 -3.838 1.00 0.00 H new ATOM 157 N GLY A 12 0.053 -9.460 -3.591 1.00 0.00 N ATOM 158 CA GLY A 12 -1.344 -9.300 -3.176 1.00 0.00 C ATOM 159 C GLY A 12 -1.610 -8.113 -2.243 1.00 0.00 C ATOM 160 O GLY A 12 -2.747 -7.964 -1.783 1.00 0.00 O ATOM 0 H GLY A 12 0.251 -9.048 -4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.962 -9.188 -4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.666 -10.214 -2.678 1.00 0.00 H new ATOM 164 N MET A 13 -0.601 -7.279 -1.952 1.00 0.00 N ATOM 165 CA MET A 13 -0.771 -6.013 -1.237 1.00 0.00 C ATOM 166 C MET A 13 -1.026 -4.849 -2.209 1.00 0.00 C ATOM 167 O MET A 13 -0.784 -4.957 -3.412 1.00 0.00 O ATOM 168 CB MET A 13 0.435 -5.732 -0.330 1.00 0.00 C ATOM 169 CG MET A 13 0.767 -6.887 0.618 1.00 0.00 C ATOM 170 SD MET A 13 1.922 -6.424 1.935 1.00 0.00 S ATOM 171 CE MET A 13 2.099 -8.033 2.749 1.00 0.00 C ATOM 0 H MET A 13 0.367 -7.470 -2.211 1.00 0.00 H new ATOM 0 HA MET A 13 -1.653 -6.103 -0.603 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.305 -5.520 -0.951 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.237 -4.835 0.257 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.155 -7.256 1.066 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.193 -7.709 0.043 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.782 -7.940 3.594 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.125 -8.370 3.105 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.497 -8.758 2.039 1.00 0.00 H new ATOM 181 N CYS A 14 -1.518 -3.729 -1.677 1.00 0.00 N ATOM 182 CA CYS A 14 -2.116 -2.631 -2.433 1.00 0.00 C ATOM 183 C CYS A 14 -1.571 -1.279 -1.967 1.00 0.00 C ATOM 184 O CYS A 14 -1.504 -1.016 -0.764 1.00 0.00 O ATOM 185 CB CYS A 14 -3.630 -2.683 -2.213 1.00 0.00 C ATOM 186 SG CYS A 14 -4.402 -4.279 -2.606 1.00 0.00 S ATOM 0 H CYS A 14 -1.510 -3.557 -0.672 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.871 -2.738 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.840 -2.440 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.098 -1.909 -2.821 1.00 0.00 H new ATOM 191 N CYS A 15 -1.192 -0.420 -2.918 1.00 0.00 N ATOM 192 CA CYS A 15 -0.797 0.957 -2.635 1.00 0.00 C ATOM 193 C CYS A 15 -2.029 1.815 -2.311 1.00 0.00 C ATOM 194 O CYS A 15 -3.064 1.681 -2.959 1.00 0.00 O ATOM 195 CB CYS A 15 -0.039 1.527 -3.840 1.00 0.00 C ATOM 196 SG CYS A 15 0.540 3.230 -3.602 1.00 0.00 S ATOM 0 H CYS A 15 -1.151 -0.664 -3.908 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.142 0.971 -1.764 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.818 0.888 -4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.688 1.493 -4.715 1.00 0.00 H new ATOM 201 N SER A 16 -1.897 2.717 -1.333 1.00 0.00 N ATOM 202 CA SER A 16 -2.962 3.614 -0.882 1.00 0.00 C ATOM 203 C SER A 16 -2.644 5.097 -1.100 1.00 0.00 C ATOM 204 O SER A 16 -1.487 5.496 -1.244 1.00 0.00 O ATOM 205 CB SER A 16 -3.265 3.335 0.589 1.00 0.00 C ATOM 206 OG SER A 16 -2.176 3.720 1.410 1.00 0.00 O ATOM 0 H SER A 16 -1.024 2.845 -0.821 1.00 0.00 H new ATOM 0 HA SER A 16 -3.841 3.408 -1.493 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.162 3.877 0.889 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.473 2.274 0.727 1.00 0.00 H new ATOM 0 HG SER A 16 -1.534 2.982 1.470 1.00 0.00 H new ATOM 212 N GLN A 17 -3.689 5.930 -1.036 1.00 0.00 N ATOM 213 CA GLN A 17 -3.640 7.393 -1.178 1.00 0.00 C ATOM 214 C GLN A 17 -2.725 8.086 -0.155 1.00 0.00 C ATOM 215 O GLN A 17 -2.307 9.220 -0.365 1.00 0.00 O ATOM 216 CB GLN A 17 -5.070 7.970 -1.111 1.00 0.00 C ATOM 217 CG GLN A 17 -5.803 7.798 0.233 1.00 0.00 C ATOM 218 CD GLN A 17 -6.631 6.521 0.300 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.144 5.417 0.098 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.910 6.629 0.592 1.00 0.00 N ATOM 0 H GLN A 17 -4.637 5.588 -0.876 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.198 7.599 -2.153 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.023 9.034 -1.343 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.668 7.499 -1.892 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.072 7.793 1.041 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.455 8.656 0.398 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.319 7.548 0.761 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.492 5.794 0.649 1.00 0.00 H new ATOM 255 N GLY A 19 0.297 7.134 0.355 1.00 0.00 N ATOM 256 CA GLY A 19 1.651 6.830 -0.118 1.00 0.00 C ATOM 257 C GLY A 19 2.221 5.539 0.478 1.00 0.00 C ATOM 258 O GLY A 19 3.433 5.337 0.463 1.00 0.00 O ATOM 0 HA2 GLY A 19 1.639 6.747 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.311 7.661 0.131 1.00 0.00 H new ATOM 262 N TYR A 20 1.349 4.679 1.025 1.00 0.00 N ATOM 263 CA TYR A 20 1.681 3.514 1.842 1.00 0.00 C ATOM 264 C TYR A 20 1.032 2.242 1.280 1.00 0.00 C ATOM 265 O TYR A 20 -0.160 2.250 0.956 1.00 0.00 O ATOM 266 CB TYR A 20 1.176 3.758 3.279 1.00 0.00 C ATOM 267 CG TYR A 20 2.154 4.271 4.322 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.342 4.940 3.966 1.00 0.00 C ATOM 269 CD2 TYR A 20 1.865 4.044 5.684 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.265 5.318 4.956 1.00 0.00 C ATOM 271 CE2 TYR A 20 2.799 4.397 6.676 1.00 0.00 C ATOM 272 CZ TYR A 20 4.014 5.013 6.309 1.00 0.00 C ATOM 273 OH TYR A 20 4.937 5.304 7.262 1.00 0.00 O ATOM 0 H TYR A 20 0.343 4.788 0.900 1.00 0.00 H new ATOM 0 HA TYR A 20 2.762 3.374 1.835 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.351 4.468 3.223 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.763 2.819 3.648 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.544 5.163 2.929 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.923 3.597 5.967 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.168 5.843 4.680 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.586 4.197 7.716 1.00 0.00 H new ATOM 0 HH TYR A 20 4.600 5.027 8.139 1.00 0.00 H new ATOM 283 N CYS A 21 1.793 1.143 1.226 1.00 0.00 N ATOM 284 CA CYS A 21 1.291 -0.186 0.887 1.00 0.00 C ATOM 285 C CYS A 21 0.566 -0.864 2.072 1.00 0.00 C ATOM 286 O CYS A 21 0.928 -0.646 3.231 1.00 0.00 O ATOM 287 CB CYS A 21 2.489 -1.037 0.452 1.00 0.00 C ATOM 288 SG CYS A 21 2.020 -2.614 -0.284 1.00 0.00 S ATOM 0 H CYS A 21 2.794 1.157 1.421 1.00 0.00 H new ATOM 0 HA CYS A 21 0.557 -0.092 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.084 -0.473 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.125 -1.224 1.317 1.00 0.00 H new ATOM 293 N GLY A 22 -0.409 -1.739 1.790 1.00 0.00 N ATOM 294 CA GLY A 22 -1.055 -2.605 2.781 1.00 0.00 C ATOM 295 C GLY A 22 -2.214 -3.429 2.202 1.00 0.00 C ATOM 296 O GLY A 22 -2.302 -3.609 0.987 1.00 0.00 O ATOM 0 H GLY A 22 -0.777 -1.866 0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.311 -3.282 3.202 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.428 -1.992 3.601 1.00 0.00 H new ATOM 300 N LYS A 23 -3.092 -3.961 3.069 1.00 0.00 N ATOM 301 CA LYS A 23 -4.273 -4.767 2.699 1.00 0.00 C ATOM 302 C LYS A 23 -5.511 -4.410 3.528 1.00 0.00 C ATOM 303 O LYS A 23 -5.405 -3.735 4.551 1.00 0.00 O ATOM 304 CB LYS A 23 -3.952 -6.266 2.846 1.00 0.00 C ATOM 305 CG LYS A 23 -2.945 -6.719 1.784 1.00 0.00 C ATOM 306 CD LYS A 23 -2.868 -8.245 1.606 1.00 0.00 C ATOM 307 CE LYS A 23 -4.193 -8.893 1.172 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.824 -8.183 0.037 1.00 0.00 N ATOM 0 H LYS A 23 -2.999 -3.840 4.077 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.507 -4.539 1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.549 -6.459 3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.869 -6.848 2.755 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.210 -6.265 0.829 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.957 -6.344 2.051 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.103 -8.476 0.865 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.547 -8.694 2.546 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.012 -9.931 0.892 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.882 -8.906 2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.502 -8.815 -0.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.322 -7.340 0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.091 -7.894 -0.642 1.00 0.00 H new ATOM 322 N GLY A 24 -6.685 -4.888 3.100 1.00 0.00 N ATOM 323 CA GLY A 24 -7.956 -4.635 3.782 1.00 0.00 C ATOM 324 C GLY A 24 -8.447 -3.183 3.643 1.00 0.00 C ATOM 325 O GLY A 24 -7.858 -2.402 2.887 1.00 0.00 O ATOM 0 H GLY A 24 -6.779 -5.465 2.264 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.715 -5.307 3.381 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.846 -4.874 4.840 1.00 0.00 H new ATOM 329 N PRO A 25 -9.553 -2.805 4.316 1.00 0.00 N ATOM 330 CA PRO A 25 -10.233 -1.511 4.158 1.00 0.00 C ATOM 331 C PRO A 25 -9.349 -0.259 4.231 1.00 0.00 C ATOM 332 O PRO A 25 -9.620 0.720 3.541 1.00 0.00 O ATOM 333 CB PRO A 25 -11.314 -1.488 5.241 1.00 0.00 C ATOM 334 CG PRO A 25 -11.672 -2.963 5.399 1.00 0.00 C ATOM 335 CD PRO A 25 -10.328 -3.663 5.203 1.00 0.00 C ATOM 0 HA PRO A 25 -10.624 -1.453 3.142 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.943 -1.061 6.173 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.176 -0.893 4.938 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.097 -3.173 6.380 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.406 -3.282 4.659 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.818 -3.801 6.156 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.464 -4.653 4.768 1.00 0.00 H new ATOM 343 N LYS A 26 -8.271 -0.289 5.026 1.00 0.00 N ATOM 344 CA LYS A 26 -7.321 0.823 5.158 1.00 0.00 C ATOM 345 C LYS A 26 -6.383 1.023 3.962 1.00 0.00 C ATOM 346 O LYS A 26 -5.664 2.023 3.980 1.00 0.00 O ATOM 347 CB LYS A 26 -6.512 0.658 6.460 1.00 0.00 C ATOM 348 CG LYS A 26 -7.190 1.312 7.674 1.00 0.00 C ATOM 349 CD LYS A 26 -7.339 2.847 7.614 1.00 0.00 C ATOM 350 CE LYS A 26 -6.016 3.605 7.410 1.00 0.00 C ATOM 351 NZ LYS A 26 -5.731 3.912 5.984 1.00 0.00 N ATOM 0 H LYS A 26 -8.032 -1.096 5.602 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.926 1.729 5.190 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.367 -0.404 6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.522 1.094 6.324 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.181 0.874 7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.619 1.056 8.567 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.019 3.103 6.802 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.803 3.192 8.538 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.047 4.536 7.976 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.198 3.011 7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.738 4.203 5.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.904 3.065 5.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.352 4.683 5.664 1.00 0.00 H new ATOM 365 N TYR A 27 -6.375 0.129 2.966 1.00 0.00 N ATOM 366 CA TYR A 27 -5.450 0.186 1.823 1.00 0.00 C ATOM 367 C TYR A 27 -6.060 -0.279 0.493 1.00 0.00 C ATOM 368 O TYR A 27 -5.743 0.295 -0.544 1.00 0.00 O ATOM 369 CB TYR A 27 -4.222 -0.680 2.127 1.00 0.00 C ATOM 370 CG TYR A 27 -3.427 -0.249 3.347 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.438 0.738 3.208 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.662 -0.824 4.613 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.689 1.147 4.321 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.884 -0.448 5.725 1.00 0.00 C ATOM 375 CZ TYR A 27 -1.882 0.537 5.575 1.00 0.00 C ATOM 376 OH TYR A 27 -1.088 0.894 6.624 1.00 0.00 O ATOM 0 H TYR A 27 -7.016 -0.663 2.929 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.189 1.237 1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.547 -1.711 2.268 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.563 -0.670 1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.254 1.183 2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.445 -1.559 4.731 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.959 1.936 4.215 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.052 -0.910 6.687 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.348 0.384 7.419 1.00 0.00 H new ATOM 386 N CYS A 28 -6.895 -1.324 0.515 1.00 0.00 N ATOM 387 CA CYS A 28 -7.392 -2.021 -0.673 1.00 0.00 C ATOM 388 C CYS A 28 -8.881 -2.407 -0.636 1.00 0.00 C ATOM 389 O CYS A 28 -9.472 -2.670 -1.680 1.00 0.00 O ATOM 390 CB CYS A 28 -6.565 -3.302 -0.827 1.00 0.00 C ATOM 391 SG CYS A 28 -6.371 -3.816 -2.545 1.00 0.00 S ATOM 0 H CYS A 28 -7.253 -1.718 1.385 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.291 -1.327 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.580 -3.147 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.042 -4.105 -0.265 1.00 0.00 H new