USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 29 ASN : amide:sc= 0.624! C(o=1.4!,f=-8.6!) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.75 K(o=1.4,f=-6.3!) USER MOD Single : A 1 GLY N :NH3+ -122:sc= 0.0718 (180deg=0) USER MOD Single : A 2 SER OG : rot 11:sc= 1.16 USER MOD Single : A 5 GLN : amide:sc= 0.691 K(o=0.69,f=-5.3!) USER MOD Single : A 7 GLN : amide:sc= 1.17 K(o=1.2,f=-0.12) USER MOD Single : A 15 ASN : amide:sc= -0.212 X(o=-0.21,f=-0.017) USER MOD Single : A 16 SER OG : rot 85:sc= 0.969 USER MOD Single : A 20 GLN : amide:sc= 1.55 K(o=1.5,f=-7.9!) USER MOD Single : A 24 LYS NZ :NH3+ 138:sc= 2.53 (180deg=0.868) USER MOD Single : A 35 SER OG : rot 81:sc= 1.09 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 1.19 K(o=1.2,f=-0.0084) USER MOD Single : A 45 HIS : no HD1:sc= -0.155 X(o=-0.15,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.205 0.385 -6.444 1.00 0.00 N ATOM 2 CA GLY A 1 2.404 1.556 -6.106 1.00 0.00 C ATOM 3 C GLY A 1 2.425 1.860 -4.605 1.00 0.00 C ATOM 4 O GLY A 1 3.106 1.192 -3.823 1.00 0.00 O ATOM 0 H1 GLY A 1 3.937 0.652 -7.133 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.658 0.014 -5.584 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.592 -0.347 -6.856 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.778 2.420 -6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.375 1.395 -6.428 1.00 0.00 H new ATOM 8 N SER A 2 1.694 2.896 -4.184 1.00 0.00 N ATOM 9 CA SER A 2 1.452 3.244 -2.777 1.00 0.00 C ATOM 10 C SER A 2 0.268 4.220 -2.671 1.00 0.00 C ATOM 11 O SER A 2 -0.028 4.904 -3.653 1.00 0.00 O ATOM 12 CB SER A 2 2.714 3.877 -2.173 1.00 0.00 C ATOM 13 OG SER A 2 3.665 2.862 -1.932 1.00 0.00 O ATOM 0 H SER A 2 1.239 3.538 -4.833 1.00 0.00 H new ATOM 0 HA SER A 2 1.209 2.337 -2.223 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.124 4.623 -2.853 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.469 4.392 -1.244 1.00 0.00 H new ATOM 0 HG SER A 2 3.372 2.031 -2.361 1.00 0.00 H new ATOM 19 N PRO A 3 -0.417 4.305 -1.515 1.00 0.00 N ATOM 20 CA PRO A 3 -1.561 5.197 -1.333 1.00 0.00 C ATOM 21 C PRO A 3 -1.103 6.666 -1.197 1.00 0.00 C ATOM 22 O PRO A 3 -0.343 6.970 -0.278 1.00 0.00 O ATOM 23 CB PRO A 3 -2.266 4.686 -0.072 1.00 0.00 C ATOM 24 CG PRO A 3 -1.135 4.071 0.753 1.00 0.00 C ATOM 25 CD PRO A 3 -0.201 3.502 -0.316 1.00 0.00 C ATOM 0 HA PRO A 3 -2.235 5.189 -2.190 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.760 5.495 0.466 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -3.032 3.949 -0.313 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.635 4.816 1.371 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.501 3.294 1.424 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.839 3.556 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.421 2.452 -0.506 1.00 0.00 H new ATOM 33 N PRO A 4 -1.554 7.597 -2.065 1.00 0.00 N ATOM 34 CA PRO A 4 -1.185 9.016 -1.975 1.00 0.00 C ATOM 35 C PRO A 4 -1.855 9.715 -0.785 1.00 0.00 C ATOM 36 O PRO A 4 -1.198 10.440 -0.043 1.00 0.00 O ATOM 37 CB PRO A 4 -1.598 9.610 -3.329 1.00 0.00 C ATOM 38 CG PRO A 4 -2.756 8.730 -3.793 1.00 0.00 C ATOM 39 CD PRO A 4 -2.398 7.357 -3.229 1.00 0.00 C ATOM 0 HA PRO A 4 -0.120 9.153 -1.788 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.905 10.651 -3.229 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.773 9.588 -4.041 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.712 9.086 -3.409 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.837 8.710 -4.880 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.296 6.806 -2.950 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.873 6.757 -3.972 1.00 0.00 H new ATOM 47 N GLN A 5 -3.156 9.447 -0.599 1.00 0.00 N ATOM 48 CA GLN A 5 -4.028 9.753 0.541 1.00 0.00 C ATOM 49 C GLN A 5 -4.706 11.136 0.521 1.00 0.00 C ATOM 50 O GLN A 5 -5.786 11.239 1.089 1.00 0.00 O ATOM 51 CB GLN A 5 -3.349 9.453 1.894 1.00 0.00 C ATOM 52 CG GLN A 5 -3.018 7.959 2.061 1.00 0.00 C ATOM 53 CD GLN A 5 -2.753 7.511 3.502 1.00 0.00 C ATOM 54 OE1 GLN A 5 -2.501 8.279 4.421 1.00 0.00 O ATOM 55 NE2 GLN A 5 -2.845 6.221 3.766 1.00 0.00 N ATOM 0 H GLN A 5 -3.678 8.956 -1.325 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.860 9.060 0.419 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.433 10.038 1.976 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.004 9.771 2.705 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.845 7.372 1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.141 7.727 1.457 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.054 5.561 3.017 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.707 5.884 4.719 1.00 0.00 H new ATOM 64 N CYS A 6 -4.158 12.156 -0.158 1.00 0.00 N ATOM 65 CA CYS A 6 -4.795 13.477 -0.397 1.00 0.00 C ATOM 66 C CYS A 6 -4.204 14.140 -1.643 1.00 0.00 C ATOM 67 O CYS A 6 -4.907 14.549 -2.561 1.00 0.00 O ATOM 68 CB CYS A 6 -4.606 14.383 0.841 1.00 0.00 C ATOM 69 SG CYS A 6 -5.732 15.797 1.065 1.00 0.00 S ATOM 0 H CYS A 6 -3.229 12.090 -0.573 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.862 13.329 -0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.685 13.753 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.588 14.771 0.815 1.00 0.00 H new ATOM 74 N GLN A 7 -2.876 14.177 -1.654 1.00 0.00 N ATOM 75 CA GLN A 7 -1.937 14.557 -2.702 1.00 0.00 C ATOM 76 C GLN A 7 -0.844 13.457 -2.678 1.00 0.00 C ATOM 77 O GLN A 7 -0.965 12.549 -1.852 1.00 0.00 O ATOM 78 CB GLN A 7 -1.406 15.982 -2.427 1.00 0.00 C ATOM 79 CG GLN A 7 -2.444 16.939 -1.808 1.00 0.00 C ATOM 80 CD GLN A 7 -1.918 18.369 -1.758 1.00 0.00 C ATOM 81 OE1 GLN A 7 -2.136 19.165 -2.658 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.194 18.739 -0.719 1.00 0.00 N ATOM 0 H GLN A 7 -2.366 13.904 -0.814 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.378 14.609 -3.697 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.548 15.914 -1.758 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.048 16.410 -3.363 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.364 16.908 -2.392 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.694 16.606 -0.801 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.009 18.078 0.035 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.819 19.686 -0.670 1.00 0.00 H new ATOM 91 N PRO A 8 0.202 13.434 -3.527 1.00 0.00 N ATOM 92 CA PRO A 8 1.144 12.307 -3.566 1.00 0.00 C ATOM 93 C PRO A 8 2.123 12.286 -2.368 1.00 0.00 C ATOM 94 O PRO A 8 3.317 12.526 -2.535 1.00 0.00 O ATOM 95 CB PRO A 8 1.820 12.416 -4.940 1.00 0.00 C ATOM 96 CG PRO A 8 1.829 13.920 -5.199 1.00 0.00 C ATOM 97 CD PRO A 8 0.512 14.389 -4.581 1.00 0.00 C ATOM 0 HA PRO A 8 0.641 11.346 -3.456 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.828 12.002 -4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.264 11.877 -5.707 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.687 14.404 -4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.876 14.145 -6.265 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.607 15.397 -4.178 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.281 14.417 -5.328 1.00 0.00 H new ATOM 105 N GLY A 9 1.621 11.962 -1.166 1.00 0.00 N ATOM 106 CA GLY A 9 2.410 11.837 0.068 1.00 0.00 C ATOM 107 C GLY A 9 1.748 12.422 1.317 1.00 0.00 C ATOM 108 O GLY A 9 2.378 13.224 1.999 1.00 0.00 O ATOM 0 H GLY A 9 0.629 11.775 -1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.617 10.781 0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.371 12.330 -0.081 1.00 0.00 H new ATOM 112 N GLU A 10 0.488 12.074 1.604 1.00 0.00 N ATOM 113 CA GLU A 10 -0.353 12.785 2.583 1.00 0.00 C ATOM 114 C GLU A 10 -1.005 11.844 3.606 1.00 0.00 C ATOM 115 O GLU A 10 -0.573 10.699 3.757 1.00 0.00 O ATOM 116 CB GLU A 10 -1.384 13.613 1.804 1.00 0.00 C ATOM 117 CG GLU A 10 -0.752 14.720 0.946 1.00 0.00 C ATOM 118 CD GLU A 10 -0.240 15.940 1.719 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.452 15.763 2.749 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.608 17.062 1.298 1.00 0.00 O ATOM 0 H GLU A 10 0.017 11.285 1.161 1.00 0.00 H new ATOM 0 HA GLU A 10 0.272 13.446 3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.961 12.949 1.160 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.084 14.063 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.079 14.292 0.385 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.489 15.056 0.217 1.00 0.00 H new ATOM 127 N PHE A 11 -2.007 12.309 4.369 1.00 0.00 N ATOM 128 CA PHE A 11 -2.716 11.545 5.408 1.00 0.00 C ATOM 129 C PHE A 11 -4.241 11.294 5.192 1.00 0.00 C ATOM 130 O PHE A 11 -5.149 12.127 5.052 1.00 0.00 O ATOM 131 CB PHE A 11 -2.381 12.180 6.762 1.00 0.00 C ATOM 132 CG PHE A 11 -3.084 11.656 8.004 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.475 10.308 8.141 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.353 12.554 9.052 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.220 9.896 9.260 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.097 12.142 10.164 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.546 10.820 10.264 1.00 0.00 C ATOM 0 H PHE A 11 -2.358 13.262 4.276 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.349 10.520 5.356 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.308 12.076 6.920 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.590 13.247 6.688 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.201 9.589 7.383 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.984 13.567 8.999 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.541 8.869 9.347 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.326 12.848 10.949 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.141 10.512 11.111 1.00 0.00 H new ATOM 147 N ALA A 12 -4.579 9.993 5.210 1.00 0.00 N ATOM 148 CA ALA A 12 -5.943 9.452 5.266 1.00 0.00 C ATOM 149 C ALA A 12 -6.372 9.089 6.702 1.00 0.00 C ATOM 150 O ALA A 12 -5.908 8.104 7.275 1.00 0.00 O ATOM 151 CB ALA A 12 -6.073 8.244 4.329 1.00 0.00 C ATOM 0 H ALA A 12 -3.873 9.257 5.185 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.621 10.236 4.928 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.089 7.852 4.380 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.853 8.551 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.370 7.469 4.634 1.00 0.00 H new ATOM 157 N CYS A 13 -7.280 9.886 7.272 1.00 0.00 N ATOM 158 CA CYS A 13 -7.892 9.698 8.576 1.00 0.00 C ATOM 159 C CYS A 13 -9.008 8.670 8.496 1.00 0.00 C ATOM 160 O CYS A 13 -9.976 8.853 7.752 1.00 0.00 O ATOM 161 CB CYS A 13 -8.518 11.019 8.967 1.00 0.00 C ATOM 162 SG CYS A 13 -9.595 11.024 10.393 1.00 0.00 S ATOM 0 H CYS A 13 -7.622 10.725 6.804 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.141 9.361 9.291 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.714 11.733 9.148 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.086 11.389 8.114 1.00 0.00 H new ATOM 167 N ALA A 14 -8.951 7.639 9.351 1.00 0.00 N ATOM 168 CA ALA A 14 -10.012 6.640 9.512 1.00 0.00 C ATOM 169 C ALA A 14 -11.423 7.200 9.818 1.00 0.00 C ATOM 170 O ALA A 14 -12.399 6.496 9.570 1.00 0.00 O ATOM 171 CB ALA A 14 -9.574 5.640 10.588 1.00 0.00 C ATOM 0 H ALA A 14 -8.150 7.475 9.961 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.133 6.160 8.541 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.351 4.887 10.723 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.648 5.155 10.278 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.411 6.166 11.529 1.00 0.00 H new ATOM 177 N ASN A 15 -11.575 8.463 10.264 1.00 0.00 N ATOM 178 CA ASN A 15 -12.894 9.116 10.327 1.00 0.00 C ATOM 179 C ASN A 15 -13.457 9.406 8.917 1.00 0.00 C ATOM 180 O ASN A 15 -14.673 9.484 8.754 1.00 0.00 O ATOM 181 CB ASN A 15 -12.831 10.382 11.210 1.00 0.00 C ATOM 182 CG ASN A 15 -14.204 10.884 11.644 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.595 10.767 12.792 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.989 11.467 10.762 1.00 0.00 N ATOM 0 H ASN A 15 -10.803 9.048 10.584 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.594 8.425 10.797 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.233 10.169 12.096 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.319 11.173 10.662 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.907 11.811 11.045 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.679 11.574 9.796 1.00 0.00 H new ATOM 191 N SER A 16 -12.584 9.527 7.904 1.00 0.00 N ATOM 192 CA SER A 16 -12.771 9.550 6.432 1.00 0.00 C ATOM 193 C SER A 16 -12.191 10.844 5.845 1.00 0.00 C ATOM 194 O SER A 16 -12.905 11.589 5.166 1.00 0.00 O ATOM 195 CB SER A 16 -14.214 9.328 5.934 1.00 0.00 C ATOM 196 OG SER A 16 -14.782 8.168 6.495 1.00 0.00 O ATOM 0 H SER A 16 -11.593 9.625 8.123 1.00 0.00 H new ATOM 0 HA SER A 16 -12.223 8.681 6.068 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.825 10.194 6.190 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.216 9.246 4.847 1.00 0.00 H new ATOM 0 HG SER A 16 -15.168 8.383 7.370 1.00 0.00 H new ATOM 202 N ARG A 17 -10.928 11.173 6.177 1.00 0.00 N ATOM 203 CA ARG A 17 -10.392 12.527 5.888 1.00 0.00 C ATOM 204 C ARG A 17 -9.074 12.560 5.125 1.00 0.00 C ATOM 205 O ARG A 17 -8.103 11.883 5.424 1.00 0.00 O ATOM 206 CB ARG A 17 -10.322 13.460 7.121 1.00 0.00 C ATOM 207 CG ARG A 17 -11.450 13.377 8.169 1.00 0.00 C ATOM 208 CD ARG A 17 -12.862 13.753 7.693 1.00 0.00 C ATOM 209 NE ARG A 17 -12.901 15.035 6.963 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.183 15.237 5.680 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.421 14.264 4.827 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.224 16.463 5.214 1.00 0.00 N ATOM 0 H ARG A 17 -10.270 10.542 6.634 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.150 12.923 5.212 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.379 13.265 7.632 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.281 14.487 6.758 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.481 12.358 8.556 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.188 14.027 9.004 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.245 12.962 7.048 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.527 13.811 8.555 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.685 15.868 7.510 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.394 13.294 5.140 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.632 14.480 3.853 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.040 17.251 5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.440 16.628 4.231 1.00 0.00 H new ATOM 226 N CYS A 18 -8.977 13.445 4.124 1.00 0.00 N ATOM 227 CA CYS A 18 -7.673 13.787 3.548 1.00 0.00 C ATOM 228 C CYS A 18 -7.148 15.096 4.121 1.00 0.00 C ATOM 229 O CYS A 18 -7.757 16.156 3.971 1.00 0.00 O ATOM 230 CB CYS A 18 -7.617 13.640 2.027 1.00 0.00 C ATOM 231 SG CYS A 18 -7.635 15.060 0.908 1.00 0.00 S ATOM 0 H CYS A 18 -9.771 13.928 3.704 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.952 13.034 3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.710 13.078 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.461 13.010 1.744 1.00 0.00 H new ATOM 236 N ILE A 19 -6.026 14.975 4.829 1.00 0.00 N ATOM 237 CA ILE A 19 -5.238 16.072 5.385 1.00 0.00 C ATOM 238 C ILE A 19 -3.792 15.762 5.035 1.00 0.00 C ATOM 239 O ILE A 19 -3.568 14.592 4.734 1.00 0.00 O ATOM 240 CB ILE A 19 -5.424 16.180 6.921 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.260 14.822 7.646 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.798 16.814 7.204 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.493 13.928 7.830 1.00 0.00 C ATOM 0 H ILE A 19 -5.622 14.063 5.041 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.554 17.031 4.974 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.634 16.814 7.322 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.513 14.245 7.101 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.848 15.024 8.635 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.945 16.897 8.281 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.841 17.806 6.754 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.582 16.188 6.778 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.207 13.017 8.355 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.245 14.461 8.412 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.905 13.670 6.854 1.00 0.00 H new ATOM 255 N GLN A 20 -2.963 16.789 5.142 1.00 0.00 N ATOM 256 CA GLN A 20 -1.568 16.819 4.778 1.00 0.00 C ATOM 257 C GLN A 20 -0.676 16.306 5.907 1.00 0.00 C ATOM 258 O GLN A 20 -0.952 16.672 7.050 1.00 0.00 O ATOM 259 CB GLN A 20 -1.205 18.271 4.403 1.00 0.00 C ATOM 260 CG GLN A 20 -1.366 19.272 5.570 1.00 0.00 C ATOM 261 CD GLN A 20 -1.267 20.720 5.119 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.230 21.357 5.246 1.00 0.00 O ATOM 263 NE2 GLN A 20 -2.339 21.304 4.619 1.00 0.00 N ATOM 0 H GLN A 20 -3.278 17.685 5.513 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.400 16.156 3.929 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.174 18.299 4.051 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.834 18.591 3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.331 19.111 6.051 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.599 19.076 6.320 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.205 20.775 4.512 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.302 22.284 4.339 1.00 0.00 H new ATOM 272 N GLU A 21 0.375 15.572 5.522 1.00 0.00 N ATOM 273 CA GLU A 21 1.277 14.766 6.352 1.00 0.00 C ATOM 274 C GLU A 21 1.990 15.563 7.448 1.00 0.00 C ATOM 275 O GLU A 21 2.368 15.009 8.470 1.00 0.00 O ATOM 276 CB GLU A 21 2.260 14.045 5.402 1.00 0.00 C ATOM 277 CG GLU A 21 3.413 13.297 6.086 1.00 0.00 C ATOM 278 CD GLU A 21 3.909 12.096 5.263 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.178 11.073 5.240 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.025 12.184 4.709 1.00 0.00 O ATOM 0 H GLU A 21 0.638 15.523 4.538 1.00 0.00 H new ATOM 0 HA GLU A 21 0.690 14.038 6.912 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.697 13.334 4.797 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.683 14.781 4.718 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.241 13.986 6.251 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.086 12.951 7.066 1.00 0.00 H new ATOM 287 N ARG A 22 2.029 16.897 7.367 1.00 0.00 N ATOM 288 CA ARG A 22 2.363 17.731 8.525 1.00 0.00 C ATOM 289 C ARG A 22 1.494 17.422 9.774 1.00 0.00 C ATOM 290 O ARG A 22 1.930 17.733 10.877 1.00 0.00 O ATOM 291 CB ARG A 22 2.449 19.199 8.062 1.00 0.00 C ATOM 292 CG ARG A 22 1.774 20.196 8.997 1.00 0.00 C ATOM 293 CD ARG A 22 2.009 21.660 8.612 1.00 0.00 C ATOM 294 NE ARG A 22 1.703 21.975 7.203 1.00 0.00 N ATOM 295 CZ ARG A 22 2.324 22.842 6.413 1.00 0.00 C ATOM 296 NH1 ARG A 22 3.347 23.563 6.812 1.00 0.00 N ATOM 297 NH2 ARG A 22 1.901 22.995 5.185 1.00 0.00 N ATOM 0 H ARG A 22 1.834 17.421 6.514 1.00 0.00 H new ATOM 0 HA ARG A 22 3.351 17.482 8.911 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.499 19.473 7.956 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.996 19.282 7.074 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.702 20.001 9.009 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.139 20.033 10.011 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.399 22.295 9.255 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.051 21.913 8.811 1.00 0.00 H new ATOM 0 HE ARG A 22 0.922 21.467 6.787 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.696 23.469 7.766 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.792 24.217 6.168 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.106 22.452 4.848 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.366 23.657 4.564 1.00 0.00 H new ATOM 311 N TRP A 23 0.318 16.785 9.631 1.00 0.00 N ATOM 312 CA TRP A 23 -0.582 16.430 10.738 1.00 0.00 C ATOM 313 C TRP A 23 -0.310 14.982 11.275 1.00 0.00 C ATOM 314 O TRP A 23 -0.733 14.506 12.341 1.00 0.00 O ATOM 315 CB TRP A 23 -2.043 16.696 10.294 1.00 0.00 C ATOM 316 CG TRP A 23 -2.494 18.085 9.881 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.683 19.149 9.803 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.835 18.650 9.667 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.364 20.296 9.471 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.712 20.052 9.409 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.154 18.156 9.723 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.810 20.901 9.203 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.272 19.002 9.567 1.00 0.00 C ATOM 324 CH2 TRP A 23 -6.105 20.368 9.290 1.00 0.00 C ATOM 0 H TRP A 23 -0.039 16.497 8.720 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.387 17.064 11.603 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.248 16.031 9.455 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.688 16.382 11.114 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.618 19.110 9.980 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.928 21.201 9.295 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.313 17.101 9.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.661 21.947 8.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.268 18.594 9.662 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.966 21.003 9.145 1.00 0.00 H new ATOM 335 N LYS A 24 0.518 14.188 10.558 1.00 0.00 N ATOM 336 CA LYS A 24 1.002 12.883 11.028 1.00 0.00 C ATOM 337 C LYS A 24 2.092 13.122 12.073 1.00 0.00 C ATOM 338 O LYS A 24 3.097 13.751 11.752 1.00 0.00 O ATOM 339 CB LYS A 24 1.581 12.094 9.845 1.00 0.00 C ATOM 340 CG LYS A 24 0.518 11.751 8.796 1.00 0.00 C ATOM 341 CD LYS A 24 1.145 11.130 7.537 1.00 0.00 C ATOM 342 CE LYS A 24 0.525 9.832 7.016 1.00 0.00 C ATOM 343 NZ LYS A 24 1.025 9.564 5.646 1.00 0.00 N ATOM 0 H LYS A 24 0.867 14.442 9.634 1.00 0.00 H new ATOM 0 HA LYS A 24 0.183 12.312 11.466 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.375 12.676 9.377 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.035 11.174 10.213 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.205 11.056 9.224 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.029 12.653 8.523 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.102 11.870 6.738 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.199 10.943 7.741 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.780 9.003 7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.562 9.912 7.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.245 8.552 5.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.296 9.828 4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.885 10.123 5.475 1.00 0.00 H new ATOM 357 N CYS A 25 1.899 12.626 13.301 1.00 0.00 N ATOM 358 CA CYS A 25 2.681 13.057 14.471 1.00 0.00 C ATOM 359 C CYS A 25 2.904 14.573 14.549 1.00 0.00 C ATOM 360 O CYS A 25 4.030 15.066 14.676 1.00 0.00 O ATOM 361 CB CYS A 25 3.967 12.261 14.711 1.00 0.00 C ATOM 362 SG CYS A 25 4.970 11.748 13.298 1.00 0.00 S ATOM 0 H CYS A 25 1.198 11.916 13.514 1.00 0.00 H new ATOM 0 HA CYS A 25 2.032 12.806 15.310 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.604 12.857 15.365 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.696 11.361 15.264 1.00 0.00 H new ATOM 367 N ASP A 26 1.799 15.305 14.571 1.00 0.00 N ATOM 368 CA ASP A 26 1.759 16.694 14.996 1.00 0.00 C ATOM 369 C ASP A 26 1.547 16.829 16.512 1.00 0.00 C ATOM 370 O ASP A 26 2.001 17.806 17.108 1.00 0.00 O ATOM 371 CB ASP A 26 0.675 17.410 14.177 1.00 0.00 C ATOM 372 CG ASP A 26 -0.526 17.929 14.965 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.422 19.088 15.425 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.536 17.204 15.108 1.00 0.00 O ATOM 0 H ASP A 26 0.889 14.942 14.288 1.00 0.00 H new ATOM 0 HA ASP A 26 2.722 17.168 14.806 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.135 18.251 13.659 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.313 16.724 13.412 1.00 0.00 H new ATOM 379 N GLY A 27 0.909 15.830 17.132 1.00 0.00 N ATOM 380 CA GLY A 27 0.514 15.833 18.533 1.00 0.00 C ATOM 381 C GLY A 27 -0.981 16.056 18.776 1.00 0.00 C ATOM 382 O GLY A 27 -1.376 15.973 19.939 1.00 0.00 O ATOM 0 H GLY A 27 0.647 14.970 16.650 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.803 14.882 18.980 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.073 16.612 19.052 1.00 0.00 H new ATOM 386 N ASP A 28 -1.818 16.294 17.751 1.00 0.00 N ATOM 387 CA ASP A 28 -3.268 16.402 17.916 1.00 0.00 C ATOM 388 C ASP A 28 -4.085 15.432 17.038 1.00 0.00 C ATOM 389 O ASP A 28 -3.779 14.967 15.929 1.00 0.00 O ATOM 390 CB ASP A 28 -3.728 17.869 17.769 1.00 0.00 C ATOM 391 CG ASP A 28 -5.122 18.173 18.358 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.679 17.317 19.094 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.632 19.280 18.080 1.00 0.00 O ATOM 0 H ASP A 28 -1.503 16.416 16.788 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.482 16.078 18.934 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.996 18.515 18.254 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.732 18.129 16.711 1.00 0.00 H new ATOM 398 N ASN A 29 -5.267 15.119 17.582 1.00 0.00 N ATOM 399 CA ASN A 29 -6.388 14.428 16.953 1.00 0.00 C ATOM 400 C ASN A 29 -6.956 15.268 15.791 1.00 0.00 C ATOM 401 O ASN A 29 -8.150 15.565 15.720 1.00 0.00 O ATOM 402 CB ASN A 29 -7.496 14.072 17.977 1.00 0.00 C ATOM 403 CG ASN A 29 -7.124 14.008 19.459 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.176 12.952 20.074 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.784 15.101 20.118 1.00 0.00 N ATOM 0 H ASN A 29 -5.476 15.364 18.550 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.012 13.488 16.550 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.297 14.803 17.867 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.908 13.103 17.696 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.573 15.051 21.115 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.733 15.995 19.630 1.00 0.00 H new ATOM 412 N ASP A 30 -6.107 15.627 14.838 1.00 0.00 N ATOM 413 CA ASP A 30 -6.448 16.355 13.631 1.00 0.00 C ATOM 414 C ASP A 30 -7.522 15.587 12.833 1.00 0.00 C ATOM 415 O ASP A 30 -8.391 16.167 12.181 1.00 0.00 O ATOM 416 CB ASP A 30 -5.115 16.572 12.903 1.00 0.00 C ATOM 417 CG ASP A 30 -4.642 15.346 12.123 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.316 15.052 11.107 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.618 14.720 12.475 1.00 0.00 O ATOM 0 H ASP A 30 -5.113 15.406 14.892 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.909 17.326 13.811 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.217 17.413 12.217 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.352 16.846 13.632 1.00 0.00 H new ATOM 424 N CYS A 31 -7.507 14.262 13.016 1.00 0.00 N ATOM 425 CA CYS A 31 -8.444 13.279 12.520 1.00 0.00 C ATOM 426 C CYS A 31 -9.751 13.135 13.317 1.00 0.00 C ATOM 427 O CYS A 31 -10.684 12.504 12.828 1.00 0.00 O ATOM 428 CB CYS A 31 -7.638 11.975 12.449 1.00 0.00 C ATOM 429 SG CYS A 31 -8.445 10.448 11.938 1.00 0.00 S ATOM 0 H CYS A 31 -6.768 13.824 13.566 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.829 13.593 11.550 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.804 12.145 11.768 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.212 11.802 13.437 1.00 0.00 H new ATOM 434 N LEU A 32 -9.855 13.682 14.536 1.00 0.00 N ATOM 435 CA LEU A 32 -10.956 13.514 15.505 1.00 0.00 C ATOM 436 C LEU A 32 -11.162 12.069 16.019 1.00 0.00 C ATOM 437 O LEU A 32 -11.495 11.878 17.183 1.00 0.00 O ATOM 438 CB LEU A 32 -12.233 14.225 14.982 1.00 0.00 C ATOM 439 CG LEU A 32 -13.375 13.343 14.428 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.366 12.915 15.518 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.166 14.121 13.369 1.00 0.00 C ATOM 0 H LEU A 32 -9.125 14.295 14.899 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.664 14.018 16.426 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.639 14.826 15.796 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.932 14.917 14.195 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.905 12.454 14.007 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.148 12.298 15.076 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.841 12.343 16.283 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.814 13.800 15.970 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.970 13.494 12.982 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.590 15.019 13.819 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.501 14.403 12.553 1.00 0.00 H new ATOM 453 N ASP A 33 -10.893 11.061 15.183 1.00 0.00 N ATOM 454 CA ASP A 33 -10.799 9.631 15.502 1.00 0.00 C ATOM 455 C ASP A 33 -9.500 9.323 16.257 1.00 0.00 C ATOM 456 O ASP A 33 -9.438 8.342 16.993 1.00 0.00 O ATOM 457 CB ASP A 33 -10.902 8.853 14.170 1.00 0.00 C ATOM 458 CG ASP A 33 -10.037 7.594 14.034 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.845 7.755 13.666 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.598 6.489 14.185 1.00 0.00 O ATOM 0 H ASP A 33 -10.723 11.235 14.193 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.609 9.326 16.165 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.944 8.567 14.024 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.642 9.533 13.359 1.00 0.00 H new ATOM 465 N ASN A 34 -8.506 10.206 16.097 1.00 0.00 N ATOM 466 CA ASN A 34 -7.115 10.048 16.487 1.00 0.00 C ATOM 467 C ASN A 34 -6.486 8.823 15.804 1.00 0.00 C ATOM 468 O ASN A 34 -6.470 7.719 16.351 1.00 0.00 O ATOM 469 CB ASN A 34 -7.004 10.068 18.024 1.00 0.00 C ATOM 470 CG ASN A 34 -5.572 10.197 18.508 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.669 9.536 18.034 1.00 0.00 O ATOM 472 ND2 ASN A 34 -5.310 11.055 19.469 1.00 0.00 N ATOM 0 H ASN A 34 -8.674 11.112 15.659 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.521 10.890 16.132 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.591 10.899 18.415 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.438 9.153 18.427 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.355 11.162 19.811 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -6.062 11.614 19.873 1.00 0.00 H new ATOM 479 N SER A 35 -5.964 9.041 14.590 1.00 0.00 N ATOM 480 CA SER A 35 -5.298 8.007 13.808 1.00 0.00 C ATOM 481 C SER A 35 -3.801 8.259 13.821 1.00 0.00 C ATOM 482 O SER A 35 -3.077 7.480 14.415 1.00 0.00 O ATOM 483 CB SER A 35 -5.873 7.945 12.389 1.00 0.00 C ATOM 484 OG SER A 35 -7.017 7.121 12.274 1.00 0.00 O ATOM 0 H SER A 35 -5.995 9.948 14.125 1.00 0.00 H new ATOM 0 HA SER A 35 -5.478 7.029 14.254 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.129 8.954 12.066 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.103 7.579 11.710 1.00 0.00 H new ATOM 0 HG SER A 35 -7.807 7.614 12.580 1.00 0.00 H new ATOM 490 N ASP A 36 -3.386 9.392 13.267 1.00 0.00 N ATOM 491 CA ASP A 36 -2.107 10.063 13.386 1.00 0.00 C ATOM 492 C ASP A 36 -1.443 9.772 14.731 1.00 0.00 C ATOM 493 O ASP A 36 -0.434 9.074 14.940 1.00 0.00 O ATOM 494 CB ASP A 36 -2.352 11.589 13.131 1.00 0.00 C ATOM 495 CG ASP A 36 -3.711 12.229 13.607 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.765 11.532 13.572 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.763 13.408 14.014 1.00 0.00 O ATOM 0 H ASP A 36 -4.012 9.917 12.656 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.401 9.689 12.644 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.542 12.138 13.611 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.263 11.763 12.059 1.00 0.00 H new ATOM 502 N GLU A 37 -2.094 10.314 15.750 1.00 0.00 N ATOM 503 CA GLU A 37 -1.553 10.337 17.091 1.00 0.00 C ATOM 504 C GLU A 37 -1.773 9.040 17.865 1.00 0.00 C ATOM 505 O GLU A 37 -1.476 8.984 19.059 1.00 0.00 O ATOM 506 CB GLU A 37 -1.968 11.610 17.826 1.00 0.00 C ATOM 507 CG GLU A 37 -1.883 12.812 16.887 1.00 0.00 C ATOM 508 CD GLU A 37 -0.468 13.131 16.402 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.518 12.624 17.002 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.326 13.949 15.465 1.00 0.00 O ATOM 0 H GLU A 37 -3.013 10.749 15.665 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.467 10.381 17.007 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.985 11.505 18.204 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.322 11.767 18.690 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.519 12.628 16.021 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.286 13.687 17.398 1.00 0.00 H new ATOM 517 N ALA A 38 -2.199 7.969 17.186 1.00 0.00 N ATOM 518 CA ALA A 38 -2.111 6.617 17.698 1.00 0.00 C ATOM 519 C ALA A 38 -0.998 5.905 16.906 1.00 0.00 C ATOM 520 O ALA A 38 -1.098 5.978 15.680 1.00 0.00 O ATOM 521 CB ALA A 38 -3.475 5.962 17.456 1.00 0.00 C ATOM 0 H ALA A 38 -2.617 8.028 16.257 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.874 6.572 18.761 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.457 4.937 17.827 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.247 6.525 17.981 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.692 5.958 16.388 1.00 0.00 H new ATOM 527 N PRO A 39 -0.042 5.204 17.554 1.00 0.00 N ATOM 528 CA PRO A 39 1.168 4.625 16.949 1.00 0.00 C ATOM 529 C PRO A 39 0.902 3.448 15.987 1.00 0.00 C ATOM 530 O PRO A 39 1.788 2.645 15.708 1.00 0.00 O ATOM 531 CB PRO A 39 2.060 4.240 18.138 1.00 0.00 C ATOM 532 CG PRO A 39 1.053 3.918 19.238 1.00 0.00 C ATOM 533 CD PRO A 39 -0.035 4.958 18.992 1.00 0.00 C ATOM 0 HA PRO A 39 1.651 5.349 16.293 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.692 3.382 17.907 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.723 5.056 18.425 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.670 2.901 19.155 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.491 4.014 20.232 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.005 4.594 19.330 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.171 5.875 19.543 1.00 0.00 H new ATOM 541 N ALA A 40 -0.318 3.367 15.453 1.00 0.00 N ATOM 542 CA ALA A 40 -0.614 2.713 14.184 1.00 0.00 C ATOM 543 C ALA A 40 -0.143 3.591 13.010 1.00 0.00 C ATOM 544 O ALA A 40 0.086 3.079 11.915 1.00 0.00 O ATOM 545 CB ALA A 40 -2.126 2.468 14.107 1.00 0.00 C ATOM 0 H ALA A 40 -1.143 3.764 15.903 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.086 1.762 14.120 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.368 1.979 13.163 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.434 1.830 14.936 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.652 3.421 14.167 1.00 0.00 H new ATOM 551 N LEU A 41 0.036 4.899 13.260 1.00 0.00 N ATOM 552 CA LEU A 41 0.504 5.887 12.303 1.00 0.00 C ATOM 553 C LEU A 41 1.792 6.504 12.820 1.00 0.00 C ATOM 554 O LEU A 41 2.852 6.058 12.380 1.00 0.00 O ATOM 555 CB LEU A 41 -0.595 6.915 11.991 1.00 0.00 C ATOM 556 CG LEU A 41 -0.296 7.665 10.679 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.560 8.249 10.047 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.742 8.771 10.829 1.00 0.00 C ATOM 0 H LEU A 41 -0.153 5.303 14.177 1.00 0.00 H new ATOM 0 HA LEU A 41 0.731 5.413 11.348 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.558 6.410 11.914 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.674 7.628 12.811 1.00 0.00 H new ATOM 0 HG LEU A 41 0.121 6.903 10.020 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.299 8.768 9.125 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.261 7.444 9.825 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.022 8.951 10.740 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.901 9.254 9.865 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.387 9.507 11.550 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.681 8.343 11.179 1.00 0.00 H new ATOM 570 N CYS A 42 1.737 7.499 13.724 1.00 0.00 N ATOM 571 CA CYS A 42 2.999 8.042 14.253 1.00 0.00 C ATOM 572 C CYS A 42 3.034 8.379 15.755 1.00 0.00 C ATOM 573 O CYS A 42 3.973 7.941 16.413 1.00 0.00 O ATOM 574 CB CYS A 42 3.421 9.244 13.410 1.00 0.00 C ATOM 575 SG CYS A 42 5.125 9.776 13.702 1.00 0.00 S ATOM 0 H CYS A 42 0.883 7.923 14.087 1.00 0.00 H new ATOM 0 HA CYS A 42 3.715 7.225 14.170 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.303 8.996 12.355 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.749 10.077 13.619 1.00 0.00 H new ATOM 580 N HIS A 43 2.064 9.138 16.298 1.00 0.00 N ATOM 581 CA HIS A 43 2.054 9.652 17.684 1.00 0.00 C ATOM 582 C HIS A 43 3.267 10.513 18.076 1.00 0.00 C ATOM 583 O HIS A 43 4.326 10.008 18.462 1.00 0.00 O ATOM 584 CB HIS A 43 1.796 8.490 18.660 1.00 0.00 C ATOM 585 CG HIS A 43 1.875 8.872 20.118 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.868 8.470 20.981 1.00 0.00 N ATOM 587 CD2 HIS A 43 1.029 9.696 20.812 1.00 0.00 C ATOM 588 CE1 HIS A 43 2.613 9.022 22.180 1.00 0.00 C ATOM 589 NE2 HIS A 43 1.507 9.777 22.125 1.00 0.00 N ATOM 0 H HIS A 43 1.239 9.420 15.769 1.00 0.00 H new ATOM 0 HA HIS A 43 1.231 10.364 17.748 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.809 8.075 18.459 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.520 7.699 18.464 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.154 10.192 20.418 1.00 0.00 H new ATOM 0 HE1 HIS A 43 3.216 8.877 23.065 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.094 10.308 22.892 1.00 0.00 H new ATOM 597 N GLN A 44 3.100 11.844 18.037 1.00 0.00 N ATOM 598 CA GLN A 44 4.112 12.747 18.591 1.00 0.00 C ATOM 599 C GLN A 44 4.165 12.644 20.128 1.00 0.00 C ATOM 600 O GLN A 44 3.327 13.203 20.831 1.00 0.00 O ATOM 601 CB GLN A 44 3.904 14.197 18.131 1.00 0.00 C ATOM 602 CG GLN A 44 5.235 14.961 18.225 1.00 0.00 C ATOM 603 CD GLN A 44 5.084 16.444 17.915 1.00 0.00 C ATOM 604 OE1 GLN A 44 5.233 17.293 18.782 1.00 0.00 O ATOM 605 NE2 GLN A 44 4.793 16.809 16.685 1.00 0.00 N ATOM 0 H GLN A 44 2.287 12.310 17.634 1.00 0.00 H new ATOM 0 HA GLN A 44 5.079 12.428 18.201 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.534 14.215 17.106 1.00 0.00 H new ATOM 0 HB3 GLN A 44 3.150 14.682 18.751 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.647 14.844 19.227 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.952 14.520 17.532 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.668 16.103 15.960 1.00 0.00 H new ATOM 0 HE22 GLN A 44 4.692 17.798 16.457 1.00 0.00 H new ATOM 614 N HIS A 45 5.181 11.945 20.646 1.00 0.00 N ATOM 615 CA HIS A 45 5.435 11.713 22.071 1.00 0.00 C ATOM 616 C HIS A 45 5.190 12.959 22.939 1.00 0.00 C ATOM 617 O HIS A 45 5.492 12.960 24.133 1.00 0.00 O ATOM 618 CB HIS A 45 6.862 11.163 22.240 1.00 0.00 C ATOM 619 CG HIS A 45 7.951 12.143 21.865 1.00 0.00 C ATOM 620 ND1 HIS A 45 8.632 12.187 20.667 1.00 0.00 N ATOM 621 CD2 HIS A 45 8.440 13.150 22.656 1.00 0.00 C ATOM 622 CE1 HIS A 45 9.505 13.208 20.736 1.00 0.00 C ATOM 623 NE2 HIS A 45 9.424 13.821 21.926 1.00 0.00 N ATOM 0 H HIS A 45 5.883 11.504 20.052 1.00 0.00 H new ATOM 0 HA HIS A 45 4.717 10.976 22.431 1.00 0.00 H new ATOM 0 HB2 HIS A 45 7.002 10.860 23.278 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.969 10.267 21.629 1.00 0.00 H new ATOM 0 HD2 HIS A 45 8.122 13.383 23.662 1.00 0.00 H new ATOM 0 HE1 HIS A 45 10.179 13.495 19.942 1.00 0.00 H new ATOM 0 HE2 HIS A 45 9.974 14.622 22.238 1.00 0.00 H new TER 631 HIS A 45 HETATM 632 CA CA A 46 -2.067 15.049 14.257 1.00 0.00 CA