USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 201 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 13 SER OG : rot 180:sc= 0.00555 USER MOD Set 1.2: A 17 HIS : no HD1:sc= -3.17! C(o=-3.2!,f=-2.9!) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -168:sc= 0 (180deg=0) USER MOD Set 2.2: A 9 GLN :FLIP amide:sc= -1.24 F(o=-1.8,f=-1.2) USER MOD Set 3.1: A 5 CYS SG : rot 174:sc= -1.6! USER MOD Set 3.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 8 CYS SG : rot -56:sc= -1.23 USER MOD Set 3.4: A 21 HIS : no HE2:sc= -4.05! X(o=-8.3!,f=-8.7) USER MOD Set 3.5: A 25 HIS : no HE2:sc= -1.41 X(o=-8.3,f=-8.8) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc=-0.00635 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.622 USER MOD Single : A 22 THR OG1 : rot 17:sc= 0.744 USER MOD Single : A 24 THR OG1 : rot 97:sc= 0.902 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.533 9.140 -2.257 1.00 0.00 N ATOM 26 CA PRO A 2 -7.394 7.721 -1.822 1.00 0.00 C ATOM 27 C PRO A 2 -6.868 6.793 -2.933 1.00 0.00 C ATOM 28 O PRO A 2 -7.127 6.989 -4.105 1.00 0.00 O ATOM 29 CB PRO A 2 -8.806 7.322 -1.355 1.00 0.00 C ATOM 30 CG PRO A 2 -9.625 8.648 -1.419 1.00 0.00 C ATOM 31 CD PRO A 2 -8.959 9.433 -2.557 1.00 0.00 C ATOM 0 HA PRO A 2 -6.650 7.621 -1.032 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.237 6.557 -2.001 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.790 6.913 -0.345 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.678 8.458 -1.626 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.579 9.193 -0.476 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.261 9.079 -3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.185 10.499 -2.518 1.00 0.00 H new ATOM 39 N PHE A 3 -6.138 5.806 -2.480 1.00 0.00 N ATOM 40 CA PHE A 3 -5.516 4.759 -3.357 1.00 0.00 C ATOM 41 C PHE A 3 -5.903 3.394 -2.771 1.00 0.00 C ATOM 42 O PHE A 3 -6.214 3.332 -1.602 1.00 0.00 O ATOM 43 CB PHE A 3 -3.987 4.910 -3.330 1.00 0.00 C ATOM 44 CG PHE A 3 -3.542 6.165 -4.089 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.583 7.411 -3.492 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.091 6.055 -5.392 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.177 8.530 -4.189 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.685 7.171 -6.087 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.728 8.411 -5.486 1.00 0.00 C ATOM 0 H PHE A 3 -5.937 5.676 -1.488 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.860 4.857 -4.387 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.642 4.965 -2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.524 4.029 -3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.934 7.509 -2.475 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.057 5.086 -5.867 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.211 9.501 -3.717 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.333 7.076 -7.103 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.410 9.288 -6.031 1.00 0.00 H new ATOM 59 N GLN A 4 -5.881 2.349 -3.561 1.00 0.00 N ATOM 60 CA GLN A 4 -6.245 0.996 -3.024 1.00 0.00 C ATOM 61 C GLN A 4 -5.333 -0.102 -3.583 1.00 0.00 C ATOM 62 O GLN A 4 -4.768 0.024 -4.652 1.00 0.00 O ATOM 63 CB GLN A 4 -7.736 0.675 -3.376 1.00 0.00 C ATOM 64 CG GLN A 4 -8.102 -0.784 -2.940 1.00 0.00 C ATOM 65 CD GLN A 4 -9.594 -1.087 -3.132 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.187 -0.776 -4.146 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.236 -1.705 -2.176 1.00 0.00 N ATOM 0 H GLN A 4 -5.629 2.371 -4.549 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.114 1.018 -1.942 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.395 1.386 -2.877 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.896 0.791 -4.448 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.511 -1.494 -3.519 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.835 -0.927 -1.893 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.746 -1.970 -1.321 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.227 -1.922 -2.285 1.00 0.00 H new ATOM 76 N CYS A 5 -5.236 -1.152 -2.807 1.00 0.00 N ATOM 77 CA CYS A 5 -4.415 -2.341 -3.157 1.00 0.00 C ATOM 78 C CYS A 5 -5.424 -3.406 -3.591 1.00 0.00 C ATOM 79 O CYS A 5 -6.301 -3.753 -2.822 1.00 0.00 O ATOM 80 CB CYS A 5 -3.655 -2.809 -1.929 1.00 0.00 C ATOM 81 SG CYS A 5 -2.818 -4.403 -2.094 1.00 0.00 S ATOM 0 H CYS A 5 -5.714 -1.231 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.685 -2.131 -3.938 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.913 -2.053 -1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.352 -2.869 -1.093 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.100 -4.628 -1.034 1.00 0.00 H new ATOM 86 N LYS A 6 -5.268 -3.900 -4.796 1.00 0.00 N ATOM 87 CA LYS A 6 -6.204 -4.943 -5.314 1.00 0.00 C ATOM 88 C LYS A 6 -5.570 -6.317 -5.128 1.00 0.00 C ATOM 89 O LYS A 6 -5.550 -7.161 -6.003 1.00 0.00 O ATOM 90 CB LYS A 6 -6.489 -4.652 -6.815 1.00 0.00 C ATOM 91 CG LYS A 6 -7.563 -3.546 -6.967 1.00 0.00 C ATOM 92 CD LYS A 6 -8.942 -4.115 -6.538 1.00 0.00 C ATOM 93 CE LYS A 6 -10.053 -3.107 -6.846 1.00 0.00 C ATOM 94 NZ LYS A 6 -11.373 -3.692 -6.471 1.00 0.00 N ATOM 0 H LYS A 6 -4.530 -3.624 -5.444 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.148 -4.925 -4.769 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.569 -4.342 -7.311 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.826 -5.563 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.304 -2.684 -6.353 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.604 -3.201 -8.000 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.136 -5.051 -7.062 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.933 -4.342 -5.472 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.883 -2.182 -6.294 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.044 -2.852 -7.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.137 -3.104 -6.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.447 -4.656 -6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.456 -3.725 -5.435 1.00 0.00 H new ATOM 108 N THR A 7 -5.064 -6.459 -3.933 1.00 0.00 N ATOM 109 CA THR A 7 -4.396 -7.712 -3.503 1.00 0.00 C ATOM 110 C THR A 7 -5.043 -8.089 -2.173 1.00 0.00 C ATOM 111 O THR A 7 -5.359 -9.243 -1.955 1.00 0.00 O ATOM 112 CB THR A 7 -2.894 -7.484 -3.299 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.430 -6.917 -4.517 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.173 -8.842 -3.188 1.00 0.00 C ATOM 0 H THR A 7 -5.089 -5.732 -3.218 1.00 0.00 H new ATOM 0 HA THR A 7 -4.507 -8.495 -4.253 1.00 0.00 H new ATOM 0 HB THR A 7 -2.715 -6.875 -2.413 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.468 -6.744 -4.451 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.105 -8.676 -3.043 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.572 -9.398 -2.340 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.331 -9.413 -4.103 1.00 0.00 H new ATOM 122 N CYS A 8 -5.219 -7.098 -1.323 1.00 0.00 N ATOM 123 CA CYS A 8 -5.845 -7.357 0.015 1.00 0.00 C ATOM 124 C CYS A 8 -7.104 -6.509 0.239 1.00 0.00 C ATOM 125 O CYS A 8 -7.949 -6.883 1.028 1.00 0.00 O ATOM 126 CB CYS A 8 -4.804 -7.064 1.107 1.00 0.00 C ATOM 127 SG CYS A 8 -4.193 -5.369 1.261 1.00 0.00 S ATOM 0 H CYS A 8 -4.957 -6.128 -1.499 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.157 -8.400 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.235 -7.352 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.946 -7.714 0.934 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.701 -4.980 0.122 1.00 0.00 H new ATOM 132 N GLN A 9 -7.168 -5.398 -0.460 1.00 0.00 N ATOM 133 CA GLN A 9 -8.303 -4.411 -0.410 1.00 0.00 C ATOM 134 C GLN A 9 -8.074 -3.460 0.769 1.00 0.00 C ATOM 135 O GLN A 9 -8.912 -3.272 1.631 1.00 0.00 O ATOM 136 CB GLN A 9 -9.699 -5.127 -0.244 1.00 0.00 C ATOM 137 CG GLN A 9 -9.892 -6.237 -1.305 1.00 0.00 C ATOM 138 CD GLN A 9 -9.657 -5.708 -2.726 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.731 -6.271 -3.452 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -10.306 -4.789 -3.185 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.429 -5.119 -1.106 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.324 -3.864 -1.352 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.772 -5.559 0.754 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.500 -4.393 -0.333 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.203 -7.057 -1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.901 -6.642 -1.229 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.031 -4.345 -2.621 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.126 -4.461 -4.134 1.00 0.00 H new ATOM 149 N ARG A 10 -6.902 -2.884 0.741 1.00 0.00 N ATOM 150 CA ARG A 10 -6.464 -1.915 1.794 1.00 0.00 C ATOM 151 C ARG A 10 -6.344 -0.587 1.063 1.00 0.00 C ATOM 152 O ARG A 10 -6.163 -0.600 -0.137 1.00 0.00 O ATOM 153 CB ARG A 10 -5.116 -2.400 2.346 1.00 0.00 C ATOM 154 CG ARG A 10 -4.650 -1.547 3.549 1.00 0.00 C ATOM 155 CD ARG A 10 -3.384 -2.206 4.140 1.00 0.00 C ATOM 156 NE ARG A 10 -3.766 -3.467 4.851 1.00 0.00 N ATOM 157 CZ ARG A 10 -3.488 -3.614 6.118 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.247 -3.037 7.008 1.00 0.00 N ATOM 159 NH2 ARG A 10 -2.455 -4.337 6.453 1.00 0.00 N ATOM 0 H ARG A 10 -6.209 -3.049 0.011 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.145 -1.823 2.640 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.202 -3.443 2.651 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.364 -2.359 1.558 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.436 -0.526 3.232 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.436 -1.489 4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.670 -2.425 3.346 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.892 -1.521 4.830 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.244 -4.212 4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.047 -2.479 6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.040 -3.144 8.001 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.883 -4.774 5.731 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.220 -4.465 7.437 1.00 0.00 H new ATOM 173 N LYS A 11 -6.441 0.507 1.774 1.00 0.00 N ATOM 174 CA LYS A 11 -6.332 1.828 1.090 1.00 0.00 C ATOM 175 C LYS A 11 -5.175 2.652 1.647 1.00 0.00 C ATOM 176 O LYS A 11 -4.676 2.398 2.728 1.00 0.00 O ATOM 177 CB LYS A 11 -7.664 2.626 1.247 1.00 0.00 C ATOM 178 CG LYS A 11 -8.066 2.928 2.718 1.00 0.00 C ATOM 179 CD LYS A 11 -8.755 1.712 3.384 1.00 0.00 C ATOM 180 CE LYS A 11 -9.280 2.133 4.766 1.00 0.00 C ATOM 181 NZ LYS A 11 -9.969 0.985 5.420 1.00 0.00 N ATOM 0 H LYS A 11 -6.589 0.543 2.783 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.140 1.639 0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.573 3.569 0.708 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.468 2.063 0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.179 3.201 3.289 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.738 3.786 2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.576 1.356 2.761 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.050 0.887 3.484 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.454 2.475 5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.970 2.971 4.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.321 1.278 6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.768 0.678 4.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.299 0.197 5.534 1.00 0.00 H new ATOM 195 N PHE A 12 -4.800 3.620 0.853 1.00 0.00 N ATOM 196 CA PHE A 12 -3.680 4.551 1.186 1.00 0.00 C ATOM 197 C PHE A 12 -4.062 5.989 0.843 1.00 0.00 C ATOM 198 O PHE A 12 -5.140 6.245 0.345 1.00 0.00 O ATOM 199 CB PHE A 12 -2.446 4.053 0.388 1.00 0.00 C ATOM 200 CG PHE A 12 -2.274 2.581 0.790 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.606 2.256 1.952 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.831 1.576 0.018 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.502 0.939 2.342 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.726 0.261 0.407 1.00 0.00 C ATOM 205 CZ PHE A 12 -2.064 -0.052 1.568 1.00 0.00 C ATOM 0 H PHE A 12 -5.241 3.810 -0.047 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.453 4.554 2.252 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.605 4.152 -0.686 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.557 4.635 0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.164 3.034 2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.351 1.826 -0.895 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.981 0.684 3.253 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.162 -0.521 -0.197 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.983 -1.084 1.877 1.00 0.00 H new ATOM 215 N SER A 13 -3.138 6.870 1.119 1.00 0.00 N ATOM 216 CA SER A 13 -3.319 8.332 0.861 1.00 0.00 C ATOM 217 C SER A 13 -2.517 8.769 -0.369 1.00 0.00 C ATOM 218 O SER A 13 -2.904 9.692 -1.061 1.00 0.00 O ATOM 219 CB SER A 13 -2.852 9.095 2.113 1.00 0.00 C ATOM 220 OG SER A 13 -1.520 8.654 2.345 1.00 0.00 O ATOM 0 H SER A 13 -2.234 6.629 1.526 1.00 0.00 H new ATOM 0 HA SER A 13 -4.368 8.549 0.658 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.887 10.173 1.953 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.493 8.878 2.968 1.00 0.00 H new ATOM 0 HG SER A 13 -1.159 9.107 3.135 1.00 0.00 H new ATOM 226 N ARG A 14 -1.419 8.095 -0.596 1.00 0.00 N ATOM 227 CA ARG A 14 -0.539 8.415 -1.764 1.00 0.00 C ATOM 228 C ARG A 14 -0.318 7.181 -2.651 1.00 0.00 C ATOM 229 O ARG A 14 -0.780 6.095 -2.358 1.00 0.00 O ATOM 230 CB ARG A 14 0.807 8.917 -1.239 1.00 0.00 C ATOM 231 CG ARG A 14 0.619 10.233 -0.476 1.00 0.00 C ATOM 232 CD ARG A 14 1.950 10.622 0.170 1.00 0.00 C ATOM 233 NE ARG A 14 1.783 11.982 0.762 1.00 0.00 N ATOM 234 CZ ARG A 14 1.799 12.134 2.058 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.874 11.824 2.730 1.00 0.00 N ATOM 236 NH2 ARG A 14 0.730 12.594 2.645 1.00 0.00 N ATOM 0 H ARG A 14 -1.089 7.325 -0.014 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.023 9.180 -2.370 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.252 8.168 -0.584 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.497 9.065 -2.069 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.285 11.018 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.152 10.121 0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.228 9.901 0.939 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.750 10.622 -0.571 1.00 0.00 H new ATOM 0 HE ARG A 14 1.657 12.791 0.154 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.695 11.465 2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.893 11.940 3.743 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.095 12.827 2.092 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.719 12.721 3.657 1.00 0.00 H new ATOM 250 N SER A 15 0.408 7.407 -3.717 1.00 0.00 N ATOM 251 CA SER A 15 0.723 6.320 -4.691 1.00 0.00 C ATOM 252 C SER A 15 2.076 5.714 -4.318 1.00 0.00 C ATOM 253 O SER A 15 2.258 4.523 -4.464 1.00 0.00 O ATOM 254 CB SER A 15 0.767 6.915 -6.117 1.00 0.00 C ATOM 255 OG SER A 15 1.801 7.892 -6.123 1.00 0.00 O ATOM 0 H SER A 15 0.802 8.317 -3.957 1.00 0.00 H new ATOM 0 HA SER A 15 -0.040 5.542 -4.663 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.966 6.137 -6.854 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.191 7.364 -6.378 1.00 0.00 H new ATOM 0 HG SER A 15 1.865 8.295 -7.014 1.00 0.00 H new ATOM 261 N ASP A 16 2.989 6.530 -3.836 1.00 0.00 N ATOM 262 CA ASP A 16 4.333 6.001 -3.447 1.00 0.00 C ATOM 263 C ASP A 16 4.038 5.069 -2.266 1.00 0.00 C ATOM 264 O ASP A 16 4.681 4.053 -2.090 1.00 0.00 O ATOM 265 CB ASP A 16 5.269 7.179 -3.029 1.00 0.00 C ATOM 266 CG ASP A 16 4.866 7.814 -1.684 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.732 8.251 -1.593 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.727 7.829 -0.819 1.00 0.00 O ATOM 0 H ASP A 16 2.860 7.532 -3.697 1.00 0.00 H new ATOM 0 HA ASP A 16 4.845 5.481 -4.257 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.294 6.816 -2.961 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.252 7.943 -3.806 1.00 0.00 H new ATOM 273 N HIS A 17 3.054 5.463 -1.487 1.00 0.00 N ATOM 274 CA HIS A 17 2.651 4.649 -0.311 1.00 0.00 C ATOM 275 C HIS A 17 2.163 3.315 -0.882 1.00 0.00 C ATOM 276 O HIS A 17 2.767 2.296 -0.619 1.00 0.00 O ATOM 277 CB HIS A 17 1.512 5.365 0.468 1.00 0.00 C ATOM 278 CG HIS A 17 2.067 6.555 1.267 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.378 7.285 2.081 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.339 7.103 1.328 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.136 8.196 2.601 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.364 8.121 2.162 1.00 0.00 N ATOM 0 H HIS A 17 2.516 6.319 -1.623 1.00 0.00 H new ATOM 0 HA HIS A 17 3.474 4.504 0.389 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.750 5.712 -0.230 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.028 4.660 1.144 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.191 6.745 0.769 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.794 8.932 3.314 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.157 8.713 2.408 1.00 0.00 H new ATOM 290 N LEU A 18 1.095 3.349 -1.647 1.00 0.00 N ATOM 291 CA LEU A 18 0.544 2.100 -2.263 1.00 0.00 C ATOM 292 C LEU A 18 1.683 1.207 -2.817 1.00 0.00 C ATOM 293 O LEU A 18 1.754 0.045 -2.501 1.00 0.00 O ATOM 294 CB LEU A 18 -0.430 2.485 -3.402 1.00 0.00 C ATOM 295 CG LEU A 18 -1.073 1.202 -4.019 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.015 0.499 -3.030 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.850 1.587 -5.294 1.00 0.00 C ATOM 0 H LEU A 18 0.577 4.199 -1.872 1.00 0.00 H new ATOM 0 HA LEU A 18 0.014 1.532 -1.498 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.210 3.142 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.103 3.041 -4.174 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.271 0.505 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.440 -0.388 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.456 0.206 -2.141 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.818 1.179 -2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.301 0.695 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.632 2.303 -5.041 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.167 2.036 -6.015 1.00 0.00 H new ATOM 309 N LYS A 19 2.549 1.752 -3.634 1.00 0.00 N ATOM 310 CA LYS A 19 3.697 0.971 -4.222 1.00 0.00 C ATOM 311 C LYS A 19 4.516 0.208 -3.157 1.00 0.00 C ATOM 312 O LYS A 19 4.815 -0.963 -3.315 1.00 0.00 O ATOM 313 CB LYS A 19 4.599 1.973 -4.984 1.00 0.00 C ATOM 314 CG LYS A 19 5.804 1.258 -5.654 1.00 0.00 C ATOM 315 CD LYS A 19 6.829 2.292 -6.194 1.00 0.00 C ATOM 316 CE LYS A 19 7.522 3.026 -5.021 1.00 0.00 C ATOM 317 NZ LYS A 19 8.563 3.960 -5.537 1.00 0.00 N ATOM 0 H LYS A 19 2.513 2.728 -3.929 1.00 0.00 H new ATOM 0 HA LYS A 19 3.298 0.208 -4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.011 2.488 -5.744 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.964 2.734 -4.294 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.290 0.601 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.451 0.629 -6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.575 1.788 -6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.324 3.014 -6.836 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.783 3.579 -4.442 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.977 2.300 -4.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.020 4.446 -4.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.277 3.424 -6.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.120 4.663 -6.162 1.00 0.00 H new ATOM 331 N THR A 20 4.863 0.919 -2.114 1.00 0.00 N ATOM 332 CA THR A 20 5.654 0.325 -0.991 1.00 0.00 C ATOM 333 C THR A 20 4.807 -0.745 -0.286 1.00 0.00 C ATOM 334 O THR A 20 5.311 -1.769 0.133 1.00 0.00 O ATOM 335 CB THR A 20 6.024 1.461 -0.029 1.00 0.00 C ATOM 336 OG1 THR A 20 6.745 2.361 -0.857 1.00 0.00 O ATOM 337 CG2 THR A 20 7.045 1.002 1.027 1.00 0.00 C ATOM 0 H THR A 20 4.628 1.904 -1.991 1.00 0.00 H new ATOM 0 HA THR A 20 6.563 -0.153 -1.355 1.00 0.00 H new ATOM 0 HB THR A 20 5.136 1.848 0.471 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.121 2.984 -1.284 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.282 1.834 1.690 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.623 0.183 1.609 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.954 0.663 0.531 1.00 0.00 H new ATOM 345 N HIS A 21 3.534 -0.467 -0.177 1.00 0.00 N ATOM 346 CA HIS A 21 2.595 -1.425 0.483 1.00 0.00 C ATOM 347 C HIS A 21 2.564 -2.730 -0.332 1.00 0.00 C ATOM 348 O HIS A 21 2.773 -3.797 0.203 1.00 0.00 O ATOM 349 CB HIS A 21 1.183 -0.808 0.538 1.00 0.00 C ATOM 350 CG HIS A 21 0.243 -1.937 0.926 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.048 -2.370 2.127 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.550 -2.731 0.123 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.791 -3.355 2.094 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.180 -3.607 0.868 1.00 0.00 N ATOM 0 H HIS A 21 3.100 0.390 -0.520 1.00 0.00 H new ATOM 0 HA HIS A 21 2.929 -1.635 1.499 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.140 0.002 1.266 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.905 -0.384 -0.427 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.486 -1.995 2.968 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.638 -2.645 -0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.127 -3.899 2.964 1.00 0.00 H new ATOM 362 N THR A 22 2.295 -2.601 -1.604 1.00 0.00 N ATOM 363 CA THR A 22 2.233 -3.758 -2.533 1.00 0.00 C ATOM 364 C THR A 22 3.598 -4.471 -2.582 1.00 0.00 C ATOM 365 O THR A 22 3.725 -5.532 -3.164 1.00 0.00 O ATOM 366 CB THR A 22 1.819 -3.210 -3.911 1.00 0.00 C ATOM 367 OG1 THR A 22 2.690 -2.125 -4.172 1.00 0.00 O ATOM 368 CG2 THR A 22 0.393 -2.621 -3.899 1.00 0.00 C ATOM 0 H THR A 22 2.109 -1.703 -2.050 1.00 0.00 H new ATOM 0 HA THR A 22 1.506 -4.499 -2.201 1.00 0.00 H new ATOM 0 HB THR A 22 1.860 -4.017 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.464 -2.176 -3.573 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.145 -2.247 -4.892 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.319 -3.396 -3.615 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.343 -1.803 -3.181 1.00 0.00 H new ATOM 376 N ARG A 23 4.571 -3.858 -1.943 1.00 0.00 N ATOM 377 CA ARG A 23 5.960 -4.412 -1.886 1.00 0.00 C ATOM 378 C ARG A 23 6.008 -5.283 -0.604 1.00 0.00 C ATOM 379 O ARG A 23 7.022 -5.415 0.054 1.00 0.00 O ATOM 380 CB ARG A 23 6.965 -3.221 -1.790 1.00 0.00 C ATOM 381 CG ARG A 23 8.313 -3.588 -2.429 1.00 0.00 C ATOM 382 CD ARG A 23 8.317 -3.263 -3.954 1.00 0.00 C ATOM 383 NE ARG A 23 6.985 -3.578 -4.566 1.00 0.00 N ATOM 384 CZ ARG A 23 6.842 -4.552 -5.430 1.00 0.00 C ATOM 385 NH1 ARG A 23 7.739 -4.739 -6.361 1.00 0.00 N ATOM 386 NH2 ARG A 23 5.793 -5.320 -5.332 1.00 0.00 N ATOM 0 H ARG A 23 4.453 -2.974 -1.447 1.00 0.00 H new ATOM 0 HA ARG A 23 6.222 -5.002 -2.764 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.548 -2.347 -2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.115 -2.950 -0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.115 -3.039 -1.935 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.513 -4.649 -2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.553 -2.210 -4.106 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.097 -3.839 -4.452 1.00 0.00 H new ATOM 0 HE ARG A 23 6.172 -3.021 -4.304 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.552 -4.126 -6.416 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.626 -5.498 -7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.107 -5.155 -4.595 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.658 -6.086 -5.992 1.00 0.00 H new ATOM 400 N THR A 24 4.861 -5.849 -0.319 1.00 0.00 N ATOM 401 CA THR A 24 4.610 -6.738 0.852 1.00 0.00 C ATOM 402 C THR A 24 3.994 -8.033 0.305 1.00 0.00 C ATOM 403 O THR A 24 4.133 -9.089 0.892 1.00 0.00 O ATOM 404 CB THR A 24 3.628 -6.034 1.812 1.00 0.00 C ATOM 405 OG1 THR A 24 4.271 -4.823 2.192 1.00 0.00 O ATOM 406 CG2 THR A 24 3.445 -6.784 3.130 1.00 0.00 C ATOM 0 H THR A 24 4.032 -5.716 -0.898 1.00 0.00 H new ATOM 0 HA THR A 24 5.526 -6.958 1.400 1.00 0.00 H new ATOM 0 HB THR A 24 2.666 -5.939 1.308 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.943 -4.089 1.632 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.744 -6.241 3.763 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.055 -7.782 2.930 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.406 -6.865 3.639 1.00 0.00 H new ATOM 414 N HIS A 25 3.330 -7.893 -0.818 1.00 0.00 N ATOM 415 CA HIS A 25 2.662 -9.050 -1.484 1.00 0.00 C ATOM 416 C HIS A 25 3.533 -9.647 -2.597 1.00 0.00 C ATOM 417 O HIS A 25 3.715 -10.849 -2.639 1.00 0.00 O ATOM 418 CB HIS A 25 1.339 -8.602 -2.111 1.00 0.00 C ATOM 419 CG HIS A 25 0.362 -7.987 -1.099 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.008 -8.493 0.038 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.351 -6.805 -1.180 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.847 -7.710 0.622 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.095 -6.650 -0.107 1.00 0.00 N ATOM 0 H HIS A 25 3.223 -7.005 -1.309 1.00 0.00 H new ATOM 0 HA HIS A 25 2.494 -9.806 -0.717 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.545 -7.873 -2.895 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.864 -9.458 -2.589 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.350 -9.375 0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.304 -6.110 -2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.296 -7.907 1.584 1.00 0.00 H new