USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 39 LYS NZ :NH3+ 167:sc=-0.00133 (180deg=-0.0692) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -21:sc= 0.604 USER MOD Single : A 3 SER OG : rot 32:sc= 1.3 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0207 USER MOD Single : A 12 HIS : no HD1:sc= -1.04 X(o=-1,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.19 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -109:sc= -1.42 (180deg=-4.84!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -130:sc= -0.904 USER MOD Single : A 30 MET CE :methyl 134:sc= -0.859 (180deg=-2.4) USER MOD Single : A 32 GLN : amide:sc= -0.941 X(o=-0.94,f=-0.93) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -44:sc= 1.09 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.017 -25.739 7.690 1.00 0.00 N ATOM 2 CA GLY A 1 -2.953 -26.871 6.783 1.00 0.00 C ATOM 3 C GLY A 1 -4.309 -27.232 6.210 1.00 0.00 C ATOM 4 O GLY A 1 -4.742 -28.381 6.301 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.065 -25.532 8.055 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.382 -24.908 7.183 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.650 -25.965 8.484 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.267 -26.641 5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.544 -27.733 7.310 1.00 0.00 H new ATOM 8 N SER A 2 -4.981 -26.250 5.619 1.00 0.00 N ATOM 9 CA SER A 2 -6.298 -26.469 5.034 1.00 0.00 C ATOM 10 C SER A 2 -6.620 -25.393 4.001 1.00 0.00 C ATOM 11 O SER A 2 -5.957 -24.358 3.940 1.00 0.00 O ATOM 12 CB SER A 2 -7.369 -26.480 6.126 1.00 0.00 C ATOM 13 OG SER A 2 -7.040 -27.397 7.154 1.00 0.00 O ATOM 0 H SER A 2 -4.635 -25.294 5.533 1.00 0.00 H new ATOM 0 HA SER A 2 -6.289 -27.437 4.534 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.474 -25.480 6.547 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.333 -26.746 5.692 1.00 0.00 H new ATOM 0 HG SER A 2 -6.403 -28.058 6.811 1.00 0.00 H new ATOM 19 N SER A 3 -7.642 -25.647 3.189 1.00 0.00 N ATOM 20 CA SER A 3 -8.050 -24.704 2.156 1.00 0.00 C ATOM 21 C SER A 3 -9.348 -25.153 1.492 1.00 0.00 C ATOM 22 O SER A 3 -9.575 -26.345 1.290 1.00 0.00 O ATOM 23 CB SER A 3 -6.949 -24.560 1.103 1.00 0.00 C ATOM 24 OG SER A 3 -6.033 -23.539 1.459 1.00 0.00 O ATOM 0 H SER A 3 -8.202 -26.499 3.227 1.00 0.00 H new ATOM 0 HA SER A 3 -8.220 -23.737 2.629 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.419 -25.506 0.994 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.395 -24.331 0.135 1.00 0.00 H new ATOM 0 HG SER A 3 -5.961 -23.489 2.435 1.00 0.00 H new ATOM 30 N GLY A 4 -10.198 -24.187 1.154 1.00 0.00 N ATOM 31 CA GLY A 4 -11.463 -24.502 0.517 1.00 0.00 C ATOM 32 C GLY A 4 -12.340 -23.279 0.333 1.00 0.00 C ATOM 33 O GLY A 4 -12.289 -22.622 -0.706 1.00 0.00 O ATOM 0 H GLY A 4 -10.033 -23.193 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.273 -24.959 -0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.995 -25.240 1.118 1.00 0.00 H new ATOM 37 N SER A 5 -13.146 -22.973 1.344 1.00 0.00 N ATOM 38 CA SER A 5 -14.042 -21.824 1.287 1.00 0.00 C ATOM 39 C SER A 5 -13.257 -20.534 1.073 1.00 0.00 C ATOM 40 O SER A 5 -12.133 -20.390 1.554 1.00 0.00 O ATOM 41 CB SER A 5 -14.864 -21.727 2.573 1.00 0.00 C ATOM 42 OG SER A 5 -15.583 -20.507 2.628 1.00 0.00 O ATOM 0 H SER A 5 -13.197 -23.505 2.213 1.00 0.00 H new ATOM 0 HA SER A 5 -14.717 -21.962 0.443 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.559 -22.565 2.628 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.204 -21.803 3.437 1.00 0.00 H new ATOM 0 HG SER A 5 -16.102 -20.470 3.459 1.00 0.00 H new ATOM 48 N SER A 6 -13.858 -19.597 0.346 1.00 0.00 N ATOM 49 CA SER A 6 -13.215 -18.319 0.064 1.00 0.00 C ATOM 50 C SER A 6 -14.016 -17.164 0.658 1.00 0.00 C ATOM 51 O SER A 6 -13.472 -16.313 1.361 1.00 0.00 O ATOM 52 CB SER A 6 -13.061 -18.124 -1.446 1.00 0.00 C ATOM 53 OG SER A 6 -12.415 -19.236 -2.041 1.00 0.00 O ATOM 0 H SER A 6 -14.789 -19.699 -0.058 1.00 0.00 H new ATOM 0 HA SER A 6 -12.227 -18.328 0.525 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.042 -17.984 -1.900 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.487 -17.218 -1.642 1.00 0.00 H new ATOM 0 HG SER A 6 -12.330 -19.087 -3.006 1.00 0.00 H new ATOM 59 N GLY A 7 -15.314 -17.143 0.371 1.00 0.00 N ATOM 60 CA GLY A 7 -16.170 -16.089 0.884 1.00 0.00 C ATOM 61 C GLY A 7 -16.674 -15.168 -0.209 1.00 0.00 C ATOM 62 O GLY A 7 -16.235 -15.254 -1.356 1.00 0.00 O ATOM 0 H GLY A 7 -15.788 -17.837 -0.207 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.020 -16.535 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.620 -15.505 1.622 1.00 0.00 H new ATOM 66 N THR A 8 -17.600 -14.282 0.146 1.00 0.00 N ATOM 67 CA THR A 8 -18.166 -13.343 -0.813 1.00 0.00 C ATOM 68 C THR A 8 -17.095 -12.805 -1.754 1.00 0.00 C ATOM 69 O THR A 8 -17.302 -12.721 -2.964 1.00 0.00 O ATOM 70 CB THR A 8 -18.851 -12.159 -0.104 1.00 0.00 C ATOM 71 OG1 THR A 8 -17.902 -11.459 0.708 1.00 0.00 O ATOM 72 CG2 THR A 8 -20.006 -12.642 0.760 1.00 0.00 C ATOM 0 H THR A 8 -17.973 -14.196 1.091 1.00 0.00 H new ATOM 0 HA THR A 8 -18.910 -13.892 -1.390 1.00 0.00 H new ATOM 0 HB THR A 8 -19.244 -11.485 -0.866 1.00 0.00 H new ATOM 0 HG1 THR A 8 -18.345 -10.707 1.154 1.00 0.00 H new ATOM 0 HG21 THR A 8 -20.475 -11.789 1.251 1.00 0.00 H new ATOM 0 HG22 THR A 8 -20.741 -13.150 0.135 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.632 -13.334 1.514 1.00 0.00 H new ATOM 80 N GLY A 9 -15.946 -12.442 -1.191 1.00 0.00 N ATOM 81 CA GLY A 9 -14.858 -11.917 -1.995 1.00 0.00 C ATOM 82 C GLY A 9 -13.688 -11.450 -1.153 1.00 0.00 C ATOM 83 O GLY A 9 -13.836 -10.566 -0.310 1.00 0.00 O ATOM 0 H GLY A 9 -15.750 -12.502 -0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.518 -12.687 -2.688 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.224 -11.085 -2.597 1.00 0.00 H new ATOM 87 N GLU A 10 -12.522 -12.046 -1.381 1.00 0.00 N ATOM 88 CA GLU A 10 -11.322 -11.687 -0.634 1.00 0.00 C ATOM 89 C GLU A 10 -10.253 -11.117 -1.563 1.00 0.00 C ATOM 90 O GLU A 10 -9.408 -11.850 -2.077 1.00 0.00 O ATOM 91 CB GLU A 10 -10.771 -12.907 0.107 1.00 0.00 C ATOM 92 CG GLU A 10 -9.864 -12.552 1.273 1.00 0.00 C ATOM 93 CD GLU A 10 -10.625 -12.386 2.574 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.343 -13.330 2.966 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.503 -11.313 3.201 1.00 0.00 O ATOM 0 H GLU A 10 -12.383 -12.779 -2.076 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.593 -10.921 0.093 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.605 -13.505 0.475 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.218 -13.530 -0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.111 -13.331 1.393 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.332 -11.628 1.047 1.00 0.00 H new ATOM 102 N ARG A 11 -10.298 -9.805 -1.773 1.00 0.00 N ATOM 103 CA ARG A 11 -9.335 -9.137 -2.640 1.00 0.00 C ATOM 104 C ARG A 11 -8.428 -8.212 -1.835 1.00 0.00 C ATOM 105 O ARG A 11 -8.607 -6.994 -1.836 1.00 0.00 O ATOM 106 CB ARG A 11 -10.062 -8.339 -3.724 1.00 0.00 C ATOM 107 CG ARG A 11 -9.202 -8.042 -4.942 1.00 0.00 C ATOM 108 CD ARG A 11 -9.087 -9.255 -5.852 1.00 0.00 C ATOM 109 NE ARG A 11 -8.266 -8.981 -7.028 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.939 -9.046 -7.029 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.287 -9.374 -5.923 1.00 0.00 N ATOM 112 NH2 ARG A 11 -6.262 -8.782 -8.140 1.00 0.00 N ATOM 0 H ARG A 11 -10.991 -9.184 -1.355 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.718 -9.901 -3.112 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.946 -8.893 -4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.411 -7.398 -3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.632 -7.208 -5.498 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.208 -7.732 -4.620 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.656 -10.087 -5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.082 -9.566 -6.169 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.737 -8.726 -7.896 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.804 -9.577 -5.068 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.268 -9.423 -5.927 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.761 -8.529 -8.993 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.243 -8.832 -8.140 1.00 0.00 H new ATOM 126 N HIS A 12 -7.453 -8.799 -1.147 1.00 0.00 N ATOM 127 CA HIS A 12 -6.518 -8.028 -0.337 1.00 0.00 C ATOM 128 C HIS A 12 -5.261 -7.688 -1.133 1.00 0.00 C ATOM 129 O HIS A 12 -4.480 -8.572 -1.486 1.00 0.00 O ATOM 130 CB HIS A 12 -6.141 -8.805 0.925 1.00 0.00 C ATOM 131 CG HIS A 12 -5.134 -9.887 0.683 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.434 -11.062 0.026 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.824 -9.967 1.015 1.00 0.00 C ATOM 134 CE1 HIS A 12 -4.352 -11.818 -0.035 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.361 -11.176 0.557 1.00 0.00 N ATOM 0 H HIS A 12 -7.291 -9.806 -1.135 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.008 -7.098 -0.049 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.745 -8.110 1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -7.041 -9.247 1.353 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.250 -9.219 1.542 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.289 -12.795 -0.491 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.407 -11.522 0.658 1.00 0.00 H new ATOM 143 N TYR A 13 -5.073 -6.404 -1.413 1.00 0.00 N ATOM 144 CA TYR A 13 -3.914 -5.948 -2.170 1.00 0.00 C ATOM 145 C TYR A 13 -2.743 -5.640 -1.242 1.00 0.00 C ATOM 146 O TYR A 13 -2.846 -4.790 -0.358 1.00 0.00 O ATOM 147 CB TYR A 13 -4.269 -4.706 -2.990 1.00 0.00 C ATOM 148 CG TYR A 13 -5.362 -4.945 -4.007 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.659 -5.241 -3.607 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.098 -4.874 -5.370 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.660 -5.460 -4.533 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.093 -5.091 -6.303 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.372 -5.384 -5.879 1.00 0.00 C ATOM 154 OH TYR A 13 -8.368 -5.601 -6.805 1.00 0.00 O ATOM 0 H TYR A 13 -5.709 -5.660 -1.127 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.617 -6.749 -2.847 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.581 -3.911 -2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.376 -4.353 -3.505 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.889 -5.301 -2.553 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.097 -4.645 -5.705 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.663 -5.690 -4.204 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.871 -5.032 -7.358 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.000 -5.509 -7.709 1.00 0.00 H new ATOM 164 N GLU A 14 -1.631 -6.338 -1.450 1.00 0.00 N ATOM 165 CA GLU A 14 -0.441 -6.139 -0.632 1.00 0.00 C ATOM 166 C GLU A 14 0.459 -5.063 -1.233 1.00 0.00 C ATOM 167 O GLU A 14 0.380 -4.766 -2.425 1.00 0.00 O ATOM 168 CB GLU A 14 0.336 -7.450 -0.494 1.00 0.00 C ATOM 169 CG GLU A 14 1.112 -7.565 0.806 1.00 0.00 C ATOM 170 CD GLU A 14 1.345 -9.004 1.222 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.553 -9.877 0.808 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.318 -9.259 1.962 1.00 0.00 O ATOM 0 H GLU A 14 -1.530 -7.046 -2.178 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.762 -5.810 0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.361 -8.285 -0.566 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.029 -7.541 -1.330 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.073 -7.062 0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.569 -7.046 1.596 1.00 0.00 H new ATOM 179 N CYS A 15 1.315 -4.482 -0.398 1.00 0.00 N ATOM 180 CA CYS A 15 2.229 -3.438 -0.844 1.00 0.00 C ATOM 181 C CYS A 15 3.574 -4.032 -1.255 1.00 0.00 C ATOM 182 O CYS A 15 4.291 -4.599 -0.431 1.00 0.00 O ATOM 183 CB CYS A 15 2.434 -2.402 0.263 1.00 0.00 C ATOM 184 SG CYS A 15 3.488 -0.997 -0.219 1.00 0.00 S ATOM 0 H CYS A 15 1.394 -4.717 0.591 1.00 0.00 H new ATOM 0 HA CYS A 15 1.786 -2.949 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.461 -2.022 0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.877 -2.894 1.129 1.00 0.00 H new ATOM 189 N SER A 16 3.908 -3.898 -2.534 1.00 0.00 N ATOM 190 CA SER A 16 5.164 -4.424 -3.056 1.00 0.00 C ATOM 191 C SER A 16 6.354 -3.665 -2.475 1.00 0.00 C ATOM 192 O SER A 16 7.502 -4.076 -2.634 1.00 0.00 O ATOM 193 CB SER A 16 5.184 -4.335 -4.583 1.00 0.00 C ATOM 194 OG SER A 16 5.988 -5.358 -5.143 1.00 0.00 O ATOM 0 H SER A 16 3.326 -3.429 -3.229 1.00 0.00 H new ATOM 0 HA SER A 16 5.242 -5.470 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.168 -4.415 -4.968 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.565 -3.361 -4.889 1.00 0.00 H new ATOM 0 HG SER A 16 5.983 -5.280 -6.120 1.00 0.00 H new ATOM 200 N GLU A 17 6.068 -2.555 -1.802 1.00 0.00 N ATOM 201 CA GLU A 17 7.114 -1.737 -1.199 1.00 0.00 C ATOM 202 C GLU A 17 7.512 -2.286 0.168 1.00 0.00 C ATOM 203 O GLU A 17 8.697 -2.421 0.474 1.00 0.00 O ATOM 204 CB GLU A 17 6.644 -0.287 -1.062 1.00 0.00 C ATOM 205 CG GLU A 17 7.776 0.726 -1.105 1.00 0.00 C ATOM 206 CD GLU A 17 8.369 0.880 -2.492 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.240 -0.063 -3.300 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.962 1.943 -2.769 1.00 0.00 O ATOM 0 H GLU A 17 5.122 -2.202 -1.661 1.00 0.00 H new ATOM 0 HA GLU A 17 7.986 -1.768 -1.852 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.939 -0.065 -1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.104 -0.176 -0.122 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.407 1.693 -0.763 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.559 0.420 -0.411 1.00 0.00 H new ATOM 215 N CYS A 18 6.513 -2.598 0.987 1.00 0.00 N ATOM 216 CA CYS A 18 6.757 -3.131 2.322 1.00 0.00 C ATOM 217 C CYS A 18 6.154 -4.525 2.470 1.00 0.00 C ATOM 218 O CYS A 18 6.802 -5.443 2.972 1.00 0.00 O ATOM 219 CB CYS A 18 6.171 -2.195 3.382 1.00 0.00 C ATOM 220 SG CYS A 18 4.393 -1.856 3.174 1.00 0.00 S ATOM 0 H CYS A 18 5.527 -2.491 0.749 1.00 0.00 H new ATOM 0 HA CYS A 18 7.835 -3.203 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.334 -2.632 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.715 -1.251 3.358 1.00 0.00 H new ATOM 225 N GLY A 19 4.909 -4.676 2.028 1.00 0.00 N ATOM 226 CA GLY A 19 4.240 -5.960 2.120 1.00 0.00 C ATOM 227 C GLY A 19 2.959 -5.890 2.928 1.00 0.00 C ATOM 228 O GLY A 19 2.411 -6.918 3.328 1.00 0.00 O ATOM 0 H GLY A 19 4.352 -3.932 1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.014 -6.321 1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.914 -6.686 2.575 1.00 0.00 H new ATOM 232 N LYS A 20 2.480 -4.675 3.170 1.00 0.00 N ATOM 233 CA LYS A 20 1.256 -4.473 3.936 1.00 0.00 C ATOM 234 C LYS A 20 0.029 -4.848 3.110 1.00 0.00 C ATOM 235 O LYS A 20 -0.090 -4.461 1.948 1.00 0.00 O ATOM 236 CB LYS A 20 1.150 -3.016 4.393 1.00 0.00 C ATOM 237 CG LYS A 20 0.109 -2.793 5.476 1.00 0.00 C ATOM 238 CD LYS A 20 0.263 -1.427 6.124 1.00 0.00 C ATOM 239 CE LYS A 20 -0.533 -1.331 7.417 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.856 0.081 7.765 1.00 0.00 N ATOM 0 H LYS A 20 2.921 -3.814 2.846 1.00 0.00 H new ATOM 0 HA LYS A 20 1.295 -5.120 4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.122 -2.688 4.762 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.908 -2.391 3.533 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.889 -2.883 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.200 -3.570 6.235 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.317 -1.237 6.329 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.071 -0.655 5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.457 -1.901 7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.036 -1.784 8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.399 0.105 8.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.026 0.620 7.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.421 0.506 7.002 1.00 0.00 H new ATOM 254 N ALA A 21 -0.880 -5.603 3.718 1.00 0.00 N ATOM 255 CA ALA A 21 -2.098 -6.027 3.040 1.00 0.00 C ATOM 256 C ALA A 21 -3.259 -5.092 3.362 1.00 0.00 C ATOM 257 O ALA A 21 -3.481 -4.736 4.519 1.00 0.00 O ATOM 258 CB ALA A 21 -2.447 -7.457 3.426 1.00 0.00 C ATOM 0 H ALA A 21 -0.796 -5.934 4.679 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.919 -5.986 1.966 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.359 -7.760 2.912 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.631 -8.121 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.601 -7.516 4.503 1.00 0.00 H new ATOM 264 N PHE A 22 -3.998 -4.697 2.330 1.00 0.00 N ATOM 265 CA PHE A 22 -5.136 -3.802 2.503 1.00 0.00 C ATOM 266 C PHE A 22 -6.412 -4.431 1.953 1.00 0.00 C ATOM 267 O PHE A 22 -6.373 -5.484 1.317 1.00 0.00 O ATOM 268 CB PHE A 22 -4.871 -2.465 1.806 1.00 0.00 C ATOM 269 CG PHE A 22 -3.647 -1.757 2.313 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.394 -2.066 1.810 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.751 -0.782 3.291 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.266 -1.417 2.275 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.626 -0.129 3.760 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.383 -0.446 3.250 1.00 0.00 C ATOM 0 H PHE A 22 -3.829 -4.983 1.366 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.270 -3.627 3.571 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.764 -2.638 0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.737 -1.817 1.939 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.297 -2.823 1.046 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.721 -0.529 3.692 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.294 -1.669 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.720 0.628 4.524 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.503 0.065 3.613 1.00 0.00 H new ATOM 284 N ALA A 23 -7.543 -3.778 2.203 1.00 0.00 N ATOM 285 CA ALA A 23 -8.830 -4.272 1.731 1.00 0.00 C ATOM 286 C ALA A 23 -9.215 -3.624 0.406 1.00 0.00 C ATOM 287 O ALA A 23 -9.698 -4.295 -0.507 1.00 0.00 O ATOM 288 CB ALA A 23 -9.907 -4.020 2.777 1.00 0.00 C ATOM 0 H ALA A 23 -7.593 -2.906 2.730 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.741 -5.346 1.567 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.864 -4.394 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.645 -4.536 3.701 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.985 -2.950 2.968 1.00 0.00 H new ATOM 294 N ARG A 24 -8.999 -2.317 0.307 1.00 0.00 N ATOM 295 CA ARG A 24 -9.325 -1.578 -0.907 1.00 0.00 C ATOM 296 C ARG A 24 -8.064 -1.258 -1.704 1.00 0.00 C ATOM 297 O ARG A 24 -6.986 -1.080 -1.136 1.00 0.00 O ATOM 298 CB ARG A 24 -10.064 -0.285 -0.559 1.00 0.00 C ATOM 299 CG ARG A 24 -11.121 -0.458 0.520 1.00 0.00 C ATOM 300 CD ARG A 24 -11.314 0.820 1.321 1.00 0.00 C ATOM 301 NE ARG A 24 -12.602 0.845 2.008 1.00 0.00 N ATOM 302 CZ ARG A 24 -12.875 0.119 3.087 1.00 0.00 C ATOM 303 NH1 ARG A 24 -11.953 -0.685 3.598 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.071 0.197 3.656 1.00 0.00 N ATOM 0 H ARG A 24 -8.600 -1.747 1.053 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.972 -2.204 -1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.340 0.460 -0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.537 0.107 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.067 -0.748 0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.830 -1.268 1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.511 0.914 2.052 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.241 1.680 0.655 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.333 1.454 1.639 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.033 -0.747 3.163 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.164 -1.242 4.426 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.782 0.815 3.265 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.279 -0.361 4.484 1.00 0.00 H new ATOM 318 N LYS A 25 -8.207 -1.185 -3.023 1.00 0.00 N ATOM 319 CA LYS A 25 -7.080 -0.885 -3.899 1.00 0.00 C ATOM 320 C LYS A 25 -6.582 0.539 -3.677 1.00 0.00 C ATOM 321 O LYS A 25 -5.427 0.753 -3.309 1.00 0.00 O ATOM 322 CB LYS A 25 -7.483 -1.074 -5.364 1.00 0.00 C ATOM 323 CG LYS A 25 -6.432 -0.594 -6.350 1.00 0.00 C ATOM 324 CD LYS A 25 -5.413 -1.681 -6.651 1.00 0.00 C ATOM 325 CE LYS A 25 -4.238 -1.627 -5.687 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.181 -0.687 -6.153 1.00 0.00 N ATOM 0 H LYS A 25 -9.092 -1.329 -3.509 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.271 -1.575 -3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.683 -2.130 -5.544 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.414 -0.538 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.916 -0.281 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.924 0.281 -5.944 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.892 -2.658 -6.587 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.052 -1.569 -7.673 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.590 -1.319 -4.702 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.813 -2.625 -5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.349 -1.227 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.545 -0.121 -6.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.910 -0.055 -5.373 1.00 0.00 H new ATOM 340 N SER A 26 -7.462 1.510 -3.901 1.00 0.00 N ATOM 341 CA SER A 26 -7.110 2.915 -3.728 1.00 0.00 C ATOM 342 C SER A 26 -6.404 3.137 -2.394 1.00 0.00 C ATOM 343 O SER A 26 -5.374 3.809 -2.327 1.00 0.00 O ATOM 344 CB SER A 26 -8.363 3.789 -3.806 1.00 0.00 C ATOM 345 OG SER A 26 -8.873 3.833 -5.128 1.00 0.00 O ATOM 0 H SER A 26 -8.423 1.350 -4.202 1.00 0.00 H new ATOM 0 HA SER A 26 -6.429 3.196 -4.531 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.125 3.398 -3.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.127 4.799 -3.470 1.00 0.00 H new ATOM 0 HG SER A 26 -9.675 4.396 -5.151 1.00 0.00 H new ATOM 351 N THR A 27 -6.965 2.567 -1.332 1.00 0.00 N ATOM 352 CA THR A 27 -6.391 2.703 0.001 1.00 0.00 C ATOM 353 C THR A 27 -4.892 2.427 -0.015 1.00 0.00 C ATOM 354 O THR A 27 -4.099 3.215 0.502 1.00 0.00 O ATOM 355 CB THR A 27 -7.067 1.748 1.003 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.463 2.052 1.104 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.419 1.857 2.375 1.00 0.00 C ATOM 0 H THR A 27 -7.816 2.007 -1.369 1.00 0.00 H new ATOM 0 HA THR A 27 -6.564 3.732 0.317 1.00 0.00 H new ATOM 0 HB THR A 27 -6.943 0.728 0.640 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.712 2.136 2.048 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.913 1.174 3.066 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.363 1.597 2.300 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.516 2.878 2.743 1.00 0.00 H new ATOM 365 N LEU A 28 -4.508 1.304 -0.612 1.00 0.00 N ATOM 366 CA LEU A 28 -3.103 0.924 -0.696 1.00 0.00 C ATOM 367 C LEU A 28 -2.265 2.059 -1.276 1.00 0.00 C ATOM 368 O LEU A 28 -1.208 2.399 -0.743 1.00 0.00 O ATOM 369 CB LEU A 28 -2.944 -0.332 -1.555 1.00 0.00 C ATOM 370 CG LEU A 28 -1.529 -0.632 -2.051 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.579 -0.811 -0.877 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.525 -1.870 -2.936 1.00 0.00 C ATOM 0 H LEU A 28 -5.151 0.641 -1.045 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.749 0.714 0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.295 -1.188 -0.979 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.599 -0.241 -2.421 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.185 0.215 -2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.423 -1.024 -1.249 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.559 0.102 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.919 -1.640 -0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.510 -2.068 -3.280 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.889 -2.725 -2.367 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.173 -1.704 -3.796 1.00 0.00 H new ATOM 384 N ILE A 29 -2.746 2.643 -2.368 1.00 0.00 N ATOM 385 CA ILE A 29 -2.043 3.743 -3.018 1.00 0.00 C ATOM 386 C ILE A 29 -1.706 4.846 -2.020 1.00 0.00 C ATOM 387 O ILE A 29 -0.545 5.226 -1.869 1.00 0.00 O ATOM 388 CB ILE A 29 -2.875 4.343 -4.167 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.871 3.402 -5.373 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.334 5.711 -4.554 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.851 2.256 -5.248 1.00 0.00 C ATOM 0 H ILE A 29 -3.619 2.373 -2.821 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.120 3.330 -3.426 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.904 4.464 -3.827 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.106 3.974 -6.271 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.867 2.998 -5.505 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.932 6.122 -5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.383 6.378 -3.694 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.298 5.614 -4.879 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.794 1.630 -6.138 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.604 1.660 -4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.862 2.651 -5.146 1.00 0.00 H new ATOM 403 N MET A 30 -2.728 5.354 -1.340 1.00 0.00 N ATOM 404 CA MET A 30 -2.540 6.411 -0.353 1.00 0.00 C ATOM 405 C MET A 30 -1.431 6.046 0.629 1.00 0.00 C ATOM 406 O MET A 30 -0.675 6.910 1.076 1.00 0.00 O ATOM 407 CB MET A 30 -3.843 6.670 0.404 1.00 0.00 C ATOM 408 CG MET A 30 -5.069 6.716 -0.494 1.00 0.00 C ATOM 409 SD MET A 30 -4.822 7.744 -1.955 1.00 0.00 S ATOM 410 CE MET A 30 -5.679 6.779 -3.197 1.00 0.00 C ATOM 0 H MET A 30 -3.695 5.051 -1.454 1.00 0.00 H new ATOM 0 HA MET A 30 -2.250 7.319 -0.881 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.980 5.889 1.152 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.760 7.615 0.941 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.324 5.703 -0.806 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.917 7.097 0.075 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.314 7.435 -3.793 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.951 6.291 -3.845 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.295 6.023 -2.710 1.00 0.00 H new ATOM 420 N HIS A 31 -1.339 4.763 0.961 1.00 0.00 N ATOM 421 CA HIS A 31 -0.322 4.284 1.891 1.00 0.00 C ATOM 422 C HIS A 31 1.063 4.337 1.255 1.00 0.00 C ATOM 423 O HIS A 31 1.990 4.923 1.813 1.00 0.00 O ATOM 424 CB HIS A 31 -0.639 2.856 2.335 1.00 0.00 C ATOM 425 CG HIS A 31 0.574 2.068 2.726 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.066 2.034 4.014 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.393 1.281 1.991 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.136 1.261 4.053 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.356 0.791 2.838 1.00 0.00 N ATOM 0 H HIS A 31 -1.956 4.036 0.600 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.326 4.937 2.764 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.327 2.891 3.179 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.153 2.338 1.526 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.666 2.528 4.811 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.305 1.076 0.934 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.730 1.049 4.929 1.00 0.00 H new ATOM 437 N GLN A 32 1.196 3.720 0.085 1.00 0.00 N ATOM 438 CA GLN A 32 2.469 3.696 -0.626 1.00 0.00 C ATOM 439 C GLN A 32 3.159 5.053 -0.552 1.00 0.00 C ATOM 440 O GLN A 32 4.383 5.145 -0.652 1.00 0.00 O ATOM 441 CB GLN A 32 2.254 3.299 -2.087 1.00 0.00 C ATOM 442 CG GLN A 32 1.880 1.837 -2.272 1.00 0.00 C ATOM 443 CD GLN A 32 1.744 1.449 -3.731 1.00 0.00 C ATOM 444 OE1 GLN A 32 2.288 2.111 -4.615 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.015 0.370 -3.991 1.00 0.00 N ATOM 0 H GLN A 32 0.438 3.230 -0.390 1.00 0.00 H new ATOM 0 HA GLN A 32 3.110 2.956 -0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.468 3.923 -2.512 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.165 3.506 -2.649 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.638 1.210 -1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.939 1.639 -1.758 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.582 -0.149 -3.227 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.888 0.060 -4.955 1.00 0.00 H new ATOM 454 N ARG A 33 2.367 6.106 -0.376 1.00 0.00 N ATOM 455 CA ARG A 33 2.903 7.459 -0.290 1.00 0.00 C ATOM 456 C ARG A 33 3.970 7.554 0.796 1.00 0.00 C ATOM 457 O ARG A 33 5.043 8.117 0.578 1.00 0.00 O ATOM 458 CB ARG A 33 1.779 8.458 -0.004 1.00 0.00 C ATOM 459 CG ARG A 33 0.750 8.552 -1.119 1.00 0.00 C ATOM 460 CD ARG A 33 -0.460 9.369 -0.692 1.00 0.00 C ATOM 461 NE ARG A 33 -0.111 10.760 -0.417 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.914 11.607 0.218 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.104 11.206 0.642 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.526 12.858 0.431 1.00 0.00 N ATOM 0 H ARG A 33 1.352 6.048 -0.290 1.00 0.00 H new ATOM 0 HA ARG A 33 3.362 7.702 -1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.276 8.172 0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.214 9.444 0.162 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.205 9.007 -1.999 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.431 7.550 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.217 9.333 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.902 8.923 0.199 1.00 0.00 H new ATOM 0 HE ARG A 33 0.799 11.100 -0.729 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.405 10.245 0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.718 11.858 1.129 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.389 13.170 0.107 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.143 13.507 0.919 1.00 0.00 H new ATOM 478 N ILE A 34 3.668 7.001 1.966 1.00 0.00 N ATOM 479 CA ILE A 34 4.601 7.022 3.085 1.00 0.00 C ATOM 480 C ILE A 34 6.010 6.651 2.633 1.00 0.00 C ATOM 481 O ILE A 34 6.994 7.227 3.096 1.00 0.00 O ATOM 482 CB ILE A 34 4.162 6.059 4.203 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.572 4.625 3.860 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.659 6.149 4.420 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.114 3.606 4.881 1.00 0.00 C ATOM 0 H ILE A 34 2.784 6.533 2.163 1.00 0.00 H new ATOM 0 HA ILE A 34 4.603 8.040 3.475 1.00 0.00 H new ATOM 0 HB ILE A 34 4.660 6.348 5.128 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.161 4.361 2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.657 4.577 3.772 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.364 5.462 5.213 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.393 7.167 4.704 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.142 5.882 3.498 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.439 2.612 4.574 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.546 3.845 5.853 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.027 3.626 4.953 1.00 0.00 H new ATOM 497 N HIS A 35 6.098 5.685 1.724 1.00 0.00 N ATOM 498 CA HIS A 35 7.387 5.238 1.207 1.00 0.00 C ATOM 499 C HIS A 35 8.024 6.313 0.332 1.00 0.00 C ATOM 500 O HIS A 35 9.060 6.879 0.680 1.00 0.00 O ATOM 501 CB HIS A 35 7.218 3.946 0.406 1.00 0.00 C ATOM 502 CG HIS A 35 6.660 2.812 1.209 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.227 2.373 2.387 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.577 2.027 0.999 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.518 1.366 2.865 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.511 1.136 2.042 1.00 0.00 N ATOM 0 H HIS A 35 5.293 5.197 1.331 1.00 0.00 H new ATOM 0 HA HIS A 35 8.045 5.048 2.055 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.561 4.138 -0.442 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.185 3.651 -0.000 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.063 2.764 2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.892 2.090 0.166 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.727 0.823 3.775 1.00 0.00 H new ATOM 514 N THR A 36 7.397 6.591 -0.808 1.00 0.00 N ATOM 515 CA THR A 36 7.904 7.596 -1.733 1.00 0.00 C ATOM 516 C THR A 36 7.993 8.963 -1.065 1.00 0.00 C ATOM 517 O THR A 36 6.982 9.533 -0.656 1.00 0.00 O ATOM 518 CB THR A 36 7.013 7.707 -2.985 1.00 0.00 C ATOM 519 OG1 THR A 36 7.461 8.787 -3.811 1.00 0.00 O ATOM 520 CG2 THR A 36 5.559 7.929 -2.596 1.00 0.00 C ATOM 0 H THR A 36 6.537 6.134 -1.112 1.00 0.00 H new ATOM 0 HA THR A 36 8.902 7.275 -2.033 1.00 0.00 H new ATOM 0 HB THR A 36 7.086 6.772 -3.540 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.890 8.850 -4.605 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.949 8.004 -3.496 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.212 7.091 -1.992 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.473 8.851 -2.021 1.00 0.00 H new ATOM 528 N GLY A 37 9.211 9.486 -0.957 1.00 0.00 N ATOM 529 CA GLY A 37 9.410 10.783 -0.338 1.00 0.00 C ATOM 530 C GLY A 37 10.691 10.850 0.469 1.00 0.00 C ATOM 531 O GLY A 37 11.647 10.127 0.189 1.00 0.00 O ATOM 0 H GLY A 37 10.064 9.034 -1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.430 11.552 -1.111 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.563 11.006 0.311 1.00 0.00 H new ATOM 535 N GLU A 38 10.712 11.721 1.473 1.00 0.00 N ATOM 536 CA GLU A 38 11.887 11.880 2.322 1.00 0.00 C ATOM 537 C GLU A 38 11.821 10.944 3.524 1.00 0.00 C ATOM 538 O GLU A 38 11.451 11.353 4.625 1.00 0.00 O ATOM 539 CB GLU A 38 12.008 13.330 2.796 1.00 0.00 C ATOM 540 CG GLU A 38 13.416 13.719 3.213 1.00 0.00 C ATOM 541 CD GLU A 38 14.050 12.704 4.145 1.00 0.00 C ATOM 542 OE1 GLU A 38 14.405 11.605 3.671 1.00 0.00 O ATOM 543 OE2 GLU A 38 14.190 13.009 5.348 1.00 0.00 O ATOM 0 H GLU A 38 9.929 12.327 1.718 1.00 0.00 H new ATOM 0 HA GLU A 38 12.767 11.623 1.732 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.679 13.993 1.996 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.333 13.486 3.637 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.037 13.828 2.324 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.390 14.691 3.705 1.00 0.00 H new ATOM 550 N LYS A 39 12.183 9.684 3.306 1.00 0.00 N ATOM 551 CA LYS A 39 12.166 8.687 4.370 1.00 0.00 C ATOM 552 C LYS A 39 13.366 7.752 4.258 1.00 0.00 C ATOM 553 O LYS A 39 13.763 7.341 3.168 1.00 0.00 O ATOM 554 CB LYS A 39 10.868 7.878 4.319 1.00 0.00 C ATOM 555 CG LYS A 39 10.698 6.927 5.491 1.00 0.00 C ATOM 556 CD LYS A 39 9.515 5.995 5.286 1.00 0.00 C ATOM 557 CE LYS A 39 9.909 4.766 4.481 1.00 0.00 C ATOM 558 NZ LYS A 39 10.703 3.803 5.292 1.00 0.00 N ATOM 0 H LYS A 39 12.492 9.329 2.401 1.00 0.00 H new ATOM 0 HA LYS A 39 12.223 9.210 5.325 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.022 8.565 4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.842 7.306 3.391 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.607 6.340 5.619 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.557 7.499 6.408 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.121 5.686 6.254 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.715 6.528 4.772 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.011 4.273 4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.489 5.073 3.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.764 2.894 4.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.660 4.181 5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.240 3.660 6.212 1.00 0.00 H new ATOM 572 N PRO A 40 13.957 7.405 5.411 1.00 0.00 N ATOM 573 CA PRO A 40 15.118 6.513 5.469 1.00 0.00 C ATOM 574 C PRO A 40 14.763 5.075 5.105 1.00 0.00 C ATOM 575 O PRO A 40 14.112 4.372 5.879 1.00 0.00 O ATOM 576 CB PRO A 40 15.561 6.601 6.931 1.00 0.00 C ATOM 577 CG PRO A 40 14.330 6.982 7.678 1.00 0.00 C ATOM 578 CD PRO A 40 13.536 7.858 6.748 1.00 0.00 C ATOM 0 HA PRO A 40 15.891 6.804 4.757 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.958 5.649 7.282 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.349 7.343 7.062 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.759 6.099 7.965 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.580 7.513 8.597 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.463 7.733 6.896 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.758 8.914 6.903 1.00 0.00 H new ATOM 586 N SER A 41 15.194 4.644 3.924 1.00 0.00 N ATOM 587 CA SER A 41 14.918 3.291 3.457 1.00 0.00 C ATOM 588 C SER A 41 16.205 2.475 3.364 1.00 0.00 C ATOM 589 O SER A 41 17.305 3.020 3.443 1.00 0.00 O ATOM 590 CB SER A 41 14.227 3.330 2.093 1.00 0.00 C ATOM 591 OG SER A 41 12.823 3.459 2.237 1.00 0.00 O ATOM 0 H SER A 41 15.736 5.212 3.273 1.00 0.00 H new ATOM 0 HA SER A 41 14.256 2.813 4.178 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.614 4.165 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 41 14.457 2.420 1.539 1.00 0.00 H new ATOM 0 HG SER A 41 12.404 3.483 1.351 1.00 0.00 H new ATOM 597 N GLY A 42 16.057 1.165 3.197 1.00 0.00 N ATOM 598 CA GLY A 42 17.213 0.294 3.096 1.00 0.00 C ATOM 599 C GLY A 42 17.392 -0.273 1.702 1.00 0.00 C ATOM 600 O GLY A 42 18.006 0.344 0.831 1.00 0.00 O ATOM 0 H GLY A 42 15.156 0.691 3.130 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.108 0.849 3.377 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.110 -0.525 3.808 1.00 0.00 H new ATOM 604 N PRO A 43 16.849 -1.478 1.475 1.00 0.00 N ATOM 605 CA PRO A 43 16.940 -2.156 0.178 1.00 0.00 C ATOM 606 C PRO A 43 16.103 -1.468 -0.895 1.00 0.00 C ATOM 607 O PRO A 43 15.440 -0.466 -0.631 1.00 0.00 O ATOM 608 CB PRO A 43 16.390 -3.555 0.470 1.00 0.00 C ATOM 609 CG PRO A 43 15.491 -3.371 1.644 1.00 0.00 C ATOM 610 CD PRO A 43 16.104 -2.272 2.467 1.00 0.00 C ATOM 0 HA PRO A 43 17.958 -2.156 -0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.846 -3.953 -0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 43 17.193 -4.258 0.693 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.483 -3.104 1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 43 15.410 -4.292 2.221 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.344 -1.675 2.970 1.00 0.00 H new ATOM 0 HD3 PRO A 43 16.762 -2.668 3.241 1.00 0.00 H new ATOM 618 N SER A 44 16.139 -2.013 -2.107 1.00 0.00 N ATOM 619 CA SER A 44 15.387 -1.450 -3.221 1.00 0.00 C ATOM 620 C SER A 44 14.654 -2.545 -3.991 1.00 0.00 C ATOM 621 O SER A 44 14.549 -2.493 -5.216 1.00 0.00 O ATOM 622 CB SER A 44 16.322 -0.688 -4.162 1.00 0.00 C ATOM 623 OG SER A 44 15.605 -0.120 -5.244 1.00 0.00 O ATOM 0 H SER A 44 16.681 -2.844 -2.342 1.00 0.00 H new ATOM 0 HA SER A 44 14.648 -0.758 -2.816 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.837 0.098 -3.610 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.088 -1.363 -4.544 1.00 0.00 H new ATOM 0 HG SER A 44 14.968 -0.777 -5.595 1.00 0.00 H new ATOM 629 N SER A 45 14.149 -3.535 -3.262 1.00 0.00 N ATOM 630 CA SER A 45 13.429 -4.645 -3.875 1.00 0.00 C ATOM 631 C SER A 45 12.435 -4.139 -4.917 1.00 0.00 C ATOM 632 O SER A 45 12.148 -2.944 -4.989 1.00 0.00 O ATOM 633 CB SER A 45 12.695 -5.457 -2.806 1.00 0.00 C ATOM 634 OG SER A 45 13.558 -6.408 -2.207 1.00 0.00 O ATOM 0 H SER A 45 14.225 -3.591 -2.246 1.00 0.00 H new ATOM 0 HA SER A 45 14.156 -5.286 -4.373 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.301 -4.787 -2.042 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.842 -5.967 -3.254 1.00 0.00 H new ATOM 0 HG SER A 45 13.066 -6.913 -1.526 1.00 0.00 H new ATOM 640 N GLY A 46 11.913 -5.058 -5.723 1.00 0.00 N ATOM 641 CA GLY A 46 10.957 -4.687 -6.750 1.00 0.00 C ATOM 642 C GLY A 46 9.770 -3.928 -6.191 1.00 0.00 C ATOM 643 O GLY A 46 9.216 -4.346 -5.175 1.00 0.00 O ATOM 0 H GLY A 46 12.135 -6.053 -5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 46 11.455 -4.074 -7.501 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.604 -5.586 -7.255 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.030 -0.087 1.924 1.00 0.00 ZN