USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 153:sc= 0.00171 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00306 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -123:sc= 0.489 (180deg=-1.89!) USER MOD Single : A 13 GLN : amide:sc= -1.35! C(o=-1.3!,f=-6.2!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -0.0448 (180deg=-0.357) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.066 0.602 8.396 1.00 0.00 N ATOM 2 CA HIS A 1 5.772 -0.622 8.025 1.00 0.00 C ATOM 3 C HIS A 1 4.834 -1.783 8.294 1.00 0.00 C ATOM 4 O HIS A 1 4.374 -1.953 9.419 1.00 0.00 O ATOM 5 CB HIS A 1 7.080 -0.745 8.862 1.00 0.00 C ATOM 6 CG HIS A 1 8.006 -1.882 8.499 1.00 0.00 C ATOM 7 ND1 HIS A 1 8.987 -1.807 7.523 1.00 0.00 N ATOM 8 CD2 HIS A 1 8.130 -3.114 9.052 1.00 0.00 C ATOM 9 CE1 HIS A 1 9.659 -2.958 7.516 1.00 0.00 C ATOM 10 NE2 HIS A 1 9.180 -3.792 8.429 1.00 0.00 N ATOM 0 H1 HIS A 1 5.756 1.332 8.667 1.00 0.00 H new ATOM 0 H2 HIS A 1 4.505 0.938 7.587 1.00 0.00 H new ATOM 0 H3 HIS A 1 4.434 0.408 9.199 1.00 0.00 H new ATOM 0 HA HIS A 1 6.057 -0.615 6.973 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.634 0.189 8.769 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.805 -0.850 9.912 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.515 -3.508 9.847 1.00 0.00 H new ATOM 0 HE1 HIS A 1 10.483 -3.182 6.855 1.00 0.00 H new ATOM 0 HE2 HIS A 1 9.511 -4.735 8.634 1.00 0.00 H new ATOM 20 N GLY A 2 4.521 -2.548 7.280 1.00 0.00 N ATOM 21 CA GLY A 2 3.609 -3.647 7.447 1.00 0.00 C ATOM 22 C GLY A 2 3.833 -4.711 6.416 1.00 0.00 C ATOM 23 O GLY A 2 4.576 -5.659 6.659 1.00 0.00 O ATOM 0 H GLY A 2 4.883 -2.430 6.334 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.730 -4.073 8.443 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.584 -3.283 7.379 1.00 0.00 H new ATOM 27 N GLU A 3 3.197 -4.567 5.273 1.00 0.00 N ATOM 28 CA GLU A 3 3.369 -5.512 4.198 1.00 0.00 C ATOM 29 C GLU A 3 4.251 -4.904 3.125 1.00 0.00 C ATOM 30 O GLU A 3 4.403 -3.670 3.046 1.00 0.00 O ATOM 31 CB GLU A 3 2.019 -5.923 3.559 1.00 0.00 C ATOM 32 CG GLU A 3 1.304 -4.798 2.799 1.00 0.00 C ATOM 33 CD GLU A 3 0.127 -5.287 1.987 1.00 0.00 C ATOM 34 OE1 GLU A 3 0.347 -5.879 0.908 1.00 0.00 O ATOM 35 OE2 GLU A 3 -1.041 -5.080 2.398 1.00 0.00 O ATOM 0 H GLU A 3 2.555 -3.801 5.067 1.00 0.00 H new ATOM 0 HA GLU A 3 3.830 -6.405 4.620 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.194 -6.753 2.874 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.358 -6.291 4.343 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.960 -4.048 3.511 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.016 -4.306 2.136 1.00 0.00 H new ATOM 42 N GLY A 4 4.833 -5.754 2.325 1.00 0.00 N ATOM 43 CA GLY A 4 5.585 -5.325 1.177 1.00 0.00 C ATOM 44 C GLY A 4 5.037 -6.006 -0.041 1.00 0.00 C ATOM 45 O GLY A 4 5.716 -6.169 -1.057 1.00 0.00 O ATOM 0 H GLY A 4 4.800 -6.766 2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.520 -4.243 1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.640 -5.569 1.304 1.00 0.00 H new ATOM 49 N THR A 5 3.798 -6.417 0.073 1.00 0.00 N ATOM 50 CA THR A 5 3.138 -7.117 -0.964 1.00 0.00 C ATOM 51 C THR A 5 2.487 -6.141 -1.938 1.00 0.00 C ATOM 52 O THR A 5 2.958 -5.976 -3.068 1.00 0.00 O ATOM 53 CB THR A 5 2.087 -8.087 -0.379 1.00 0.00 C ATOM 54 OG1 THR A 5 2.725 -8.974 0.568 1.00 0.00 O ATOM 55 CG2 THR A 5 1.417 -8.905 -1.480 1.00 0.00 C ATOM 0 H THR A 5 3.226 -6.266 0.904 1.00 0.00 H new ATOM 0 HA THR A 5 3.878 -7.703 -1.510 1.00 0.00 H new ATOM 0 HB THR A 5 1.318 -7.499 0.122 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.059 -9.588 0.941 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.683 -9.578 -1.038 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.919 -8.234 -2.180 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.170 -9.488 -2.010 1.00 0.00 H new ATOM 63 N PHE A 6 1.465 -5.456 -1.509 1.00 0.00 N ATOM 64 CA PHE A 6 0.743 -4.621 -2.405 1.00 0.00 C ATOM 65 C PHE A 6 0.975 -3.146 -2.108 1.00 0.00 C ATOM 66 O PHE A 6 1.227 -2.754 -0.971 1.00 0.00 O ATOM 67 CB PHE A 6 -0.736 -4.975 -2.365 1.00 0.00 C ATOM 68 CG PHE A 6 -1.489 -4.516 -3.569 1.00 0.00 C ATOM 69 CD1 PHE A 6 -1.398 -5.222 -4.748 1.00 0.00 C ATOM 70 CD2 PHE A 6 -2.280 -3.394 -3.528 1.00 0.00 C ATOM 71 CE1 PHE A 6 -2.080 -4.821 -5.864 1.00 0.00 C ATOM 72 CE2 PHE A 6 -2.968 -2.982 -4.647 1.00 0.00 C ATOM 73 CZ PHE A 6 -2.866 -3.699 -5.818 1.00 0.00 C ATOM 0 H PHE A 6 1.120 -5.464 -0.549 1.00 0.00 H new ATOM 0 HA PHE A 6 1.113 -4.798 -3.415 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.841 -6.056 -2.271 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.184 -4.532 -1.475 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.779 -6.106 -4.792 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.363 -2.830 -2.610 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.999 -5.388 -6.780 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.587 -2.098 -4.606 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.404 -3.378 -6.698 1.00 0.00 H new ATOM 83 N THR A 7 0.904 -2.361 -3.152 1.00 0.00 N ATOM 84 CA THR A 7 1.117 -0.940 -3.123 1.00 0.00 C ATOM 85 C THR A 7 0.045 -0.202 -2.279 1.00 0.00 C ATOM 86 O THR A 7 0.370 0.696 -1.472 1.00 0.00 O ATOM 87 CB THR A 7 1.072 -0.445 -4.571 1.00 0.00 C ATOM 88 OG1 THR A 7 1.969 -1.251 -5.363 1.00 0.00 O ATOM 89 CG2 THR A 7 1.473 1.009 -4.666 1.00 0.00 C ATOM 0 H THR A 7 0.687 -2.712 -4.085 1.00 0.00 H new ATOM 0 HA THR A 7 2.079 -0.730 -2.656 1.00 0.00 H new ATOM 0 HB THR A 7 0.051 -0.534 -4.943 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.948 -0.945 -6.294 1.00 0.00 H new ATOM 0 HG21 THR A 7 1.431 1.331 -5.707 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.789 1.615 -4.071 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.488 1.132 -4.289 1.00 0.00 H new ATOM 97 N SER A 8 -1.206 -0.570 -2.474 1.00 0.00 N ATOM 98 CA SER A 8 -2.298 0.052 -1.770 1.00 0.00 C ATOM 99 C SER A 8 -2.352 -0.428 -0.321 1.00 0.00 C ATOM 100 O SER A 8 -2.766 -1.549 -0.028 1.00 0.00 O ATOM 101 CB SER A 8 -3.643 -0.199 -2.494 1.00 0.00 C ATOM 102 OG SER A 8 -4.726 0.496 -1.879 1.00 0.00 O ATOM 0 H SER A 8 -1.488 -1.305 -3.122 1.00 0.00 H new ATOM 0 HA SER A 8 -2.125 1.128 -1.761 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.557 0.114 -3.534 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.856 -1.268 -2.499 1.00 0.00 H new ATOM 0 HG SER A 8 -5.554 0.310 -2.369 1.00 0.00 H new ATOM 108 N ASP A 9 -1.852 0.401 0.541 1.00 0.00 N ATOM 109 CA ASP A 9 -1.906 0.226 1.972 1.00 0.00 C ATOM 110 C ASP A 9 -2.085 1.583 2.525 1.00 0.00 C ATOM 111 O ASP A 9 -1.263 2.461 2.246 1.00 0.00 O ATOM 112 CB ASP A 9 -0.612 -0.342 2.524 1.00 0.00 C ATOM 113 CG ASP A 9 -0.630 -0.441 4.022 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.292 -1.335 4.576 1.00 0.00 O ATOM 115 OD2 ASP A 9 0.024 0.361 4.673 1.00 0.00 O ATOM 0 H ASP A 9 -1.373 1.257 0.262 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.705 -0.466 2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.440 -1.331 2.098 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.221 0.288 2.213 1.00 0.00 H new ATOM 120 N CYS A 10 -3.112 1.792 3.287 1.00 0.00 N ATOM 121 CA CYS A 10 -3.412 3.116 3.751 1.00 0.00 C ATOM 122 C CYS A 10 -2.332 3.651 4.678 1.00 0.00 C ATOM 123 O CYS A 10 -2.081 4.860 4.720 1.00 0.00 O ATOM 124 CB CYS A 10 -4.779 3.210 4.401 1.00 0.00 C ATOM 125 SG CYS A 10 -5.429 4.888 4.292 1.00 0.00 S ATOM 0 H CYS A 10 -3.757 1.067 3.602 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.434 3.748 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.466 2.517 3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.710 2.909 5.446 1.00 0.00 H new ATOM 130 N SER A 11 -1.651 2.762 5.371 1.00 0.00 N ATOM 131 CA SER A 11 -0.602 3.176 6.239 1.00 0.00 C ATOM 132 C SER A 11 0.584 3.679 5.405 1.00 0.00 C ATOM 133 O SER A 11 1.210 4.686 5.741 1.00 0.00 O ATOM 134 CB SER A 11 -0.212 2.035 7.167 1.00 0.00 C ATOM 135 OG SER A 11 -1.374 1.461 7.762 1.00 0.00 O ATOM 0 H SER A 11 -1.814 1.756 5.341 1.00 0.00 H new ATOM 0 HA SER A 11 -0.940 4.000 6.867 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.333 1.274 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.459 2.402 7.944 1.00 0.00 H new ATOM 0 HG SER A 11 -1.109 0.727 8.355 1.00 0.00 H new ATOM 141 N LYS A 12 0.823 3.017 4.275 1.00 0.00 N ATOM 142 CA LYS A 12 1.893 3.396 3.378 1.00 0.00 C ATOM 143 C LYS A 12 1.561 4.643 2.635 1.00 0.00 C ATOM 144 O LYS A 12 2.360 5.531 2.527 1.00 0.00 O ATOM 145 CB LYS A 12 2.195 2.318 2.377 1.00 0.00 C ATOM 146 CG LYS A 12 2.759 1.085 2.991 1.00 0.00 C ATOM 147 CD LYS A 12 3.198 0.084 1.959 1.00 0.00 C ATOM 148 CE LYS A 12 4.373 0.586 1.111 1.00 0.00 C ATOM 149 NZ LYS A 12 3.983 1.398 -0.078 1.00 0.00 N ATOM 0 H LYS A 12 0.281 2.211 3.964 1.00 0.00 H new ATOM 0 HA LYS A 12 2.769 3.560 4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.281 2.063 1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.900 2.703 1.640 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.608 1.351 3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.011 0.630 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.484 -0.843 2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.358 -0.151 1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.030 1.184 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.952 -0.273 0.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.371 0.962 -0.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.946 1.437 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.360 2.362 0.021 1.00 0.00 H new ATOM 163 N GLN A 13 0.366 4.715 2.136 1.00 0.00 N ATOM 164 CA GLN A 13 -0.049 5.846 1.358 1.00 0.00 C ATOM 165 C GLN A 13 -0.131 7.133 2.179 1.00 0.00 C ATOM 166 O GLN A 13 0.140 8.227 1.662 1.00 0.00 O ATOM 167 CB GLN A 13 -1.310 5.527 0.581 1.00 0.00 C ATOM 168 CG GLN A 13 -1.103 4.348 -0.378 1.00 0.00 C ATOM 169 CD GLN A 13 0.102 4.559 -1.296 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.447 5.680 -1.633 1.00 0.00 O ATOM 171 NE2 GLN A 13 0.740 3.494 -1.701 1.00 0.00 N ATOM 0 H GLN A 13 -0.348 3.996 2.254 1.00 0.00 H new ATOM 0 HA GLN A 13 0.727 6.051 0.621 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.116 5.293 1.276 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.621 6.406 0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.964 3.433 0.198 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.000 4.211 -0.983 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.429 2.569 -1.403 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.549 3.587 -2.315 1.00 0.00 H new ATOM 180 N CYS A 14 -0.451 7.013 3.458 1.00 0.00 N ATOM 181 CA CYS A 14 -0.394 8.167 4.339 1.00 0.00 C ATOM 182 C CYS A 14 1.057 8.438 4.764 1.00 0.00 C ATOM 183 O CYS A 14 1.399 9.540 5.127 1.00 0.00 O ATOM 184 CB CYS A 14 -1.332 8.024 5.550 1.00 0.00 C ATOM 185 SG CYS A 14 -3.112 7.977 5.103 1.00 0.00 S ATOM 0 H CYS A 14 -0.748 6.144 3.903 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.754 9.032 3.782 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.078 7.112 6.090 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.160 8.856 6.232 1.00 0.00 H new ATOM 190 N GLU A 15 1.903 7.427 4.662 1.00 0.00 N ATOM 191 CA GLU A 15 3.332 7.544 4.942 1.00 0.00 C ATOM 192 C GLU A 15 4.045 8.228 3.758 1.00 0.00 C ATOM 193 O GLU A 15 4.994 8.989 3.927 1.00 0.00 O ATOM 194 CB GLU A 15 3.889 6.128 5.157 1.00 0.00 C ATOM 195 CG GLU A 15 5.387 6.000 5.218 1.00 0.00 C ATOM 196 CD GLU A 15 5.821 4.565 5.361 1.00 0.00 C ATOM 197 OE1 GLU A 15 5.331 3.686 4.604 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.653 4.274 6.224 1.00 0.00 O ATOM 0 H GLU A 15 1.618 6.489 4.379 1.00 0.00 H new ATOM 0 HA GLU A 15 3.499 8.150 5.832 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.475 5.735 6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.524 5.491 4.351 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.825 6.424 4.314 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.767 6.580 6.059 1.00 0.00 H new ATOM 205 N GLU A 16 3.560 7.959 2.577 1.00 0.00 N ATOM 206 CA GLU A 16 4.096 8.520 1.356 1.00 0.00 C ATOM 207 C GLU A 16 3.401 9.837 1.021 1.00 0.00 C ATOM 208 O GLU A 16 3.811 10.567 0.114 1.00 0.00 O ATOM 209 CB GLU A 16 3.978 7.476 0.244 1.00 0.00 C ATOM 210 CG GLU A 16 4.808 6.242 0.574 1.00 0.00 C ATOM 211 CD GLU A 16 4.599 5.059 -0.334 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.122 5.061 -1.469 1.00 0.00 O ATOM 213 OE2 GLU A 16 3.997 4.053 0.106 1.00 0.00 O ATOM 0 H GLU A 16 2.768 7.334 2.428 1.00 0.00 H new ATOM 0 HA GLU A 16 5.152 8.762 1.476 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.933 7.193 0.113 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.313 7.904 -0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.862 6.517 0.547 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.584 5.937 1.596 1.00 0.00 H new ATOM 220 N GLY A 17 2.339 10.117 1.765 1.00 0.00 N ATOM 221 CA GLY A 17 1.640 11.375 1.669 1.00 0.00 C ATOM 222 C GLY A 17 0.933 11.562 0.358 1.00 0.00 C ATOM 223 O GLY A 17 0.908 12.667 -0.190 1.00 0.00 O ATOM 0 H GLY A 17 1.944 9.473 2.450 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.913 11.442 2.479 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.351 12.189 1.810 1.00 0.00 H new ATOM 227 N ILE A 18 0.363 10.504 -0.155 1.00 0.00 N ATOM 228 CA ILE A 18 -0.337 10.595 -1.411 1.00 0.00 C ATOM 229 C ILE A 18 -1.834 10.731 -1.147 1.00 0.00 C ATOM 230 O ILE A 18 -2.379 11.825 -1.183 1.00 0.00 O ATOM 231 CB ILE A 18 -0.052 9.372 -2.339 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.457 9.166 -2.494 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.683 9.587 -3.719 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.828 7.978 -3.350 1.00 0.00 C ATOM 0 H ILE A 18 0.368 9.577 0.271 1.00 0.00 H new ATOM 0 HA ILE A 18 0.027 11.478 -1.936 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.492 8.486 -1.881 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.894 10.065 -2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.900 9.042 -1.506 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.474 8.725 -4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.761 9.706 -3.612 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.263 10.483 -4.176 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.913 7.899 -3.412 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.423 7.069 -2.906 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.416 8.108 -4.351 1.00 0.00 H new ATOM 246 N GLY A 19 -2.483 9.620 -0.851 1.00 0.00 N ATOM 247 CA GLY A 19 -3.918 9.623 -0.559 1.00 0.00 C ATOM 248 C GLY A 19 -4.787 9.675 -1.811 1.00 0.00 C ATOM 249 O GLY A 19 -5.981 9.439 -1.749 1.00 0.00 O ATOM 0 H GLY A 19 -2.045 8.700 -0.805 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.168 8.728 0.012 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.152 10.480 0.073 1.00 0.00 H new ATOM 253 N HIS A 20 -4.167 9.932 -2.937 1.00 0.00 N ATOM 254 CA HIS A 20 -4.845 10.020 -4.215 1.00 0.00 C ATOM 255 C HIS A 20 -5.139 8.626 -4.720 1.00 0.00 C ATOM 256 O HIS A 20 -4.224 7.830 -4.839 1.00 0.00 O ATOM 257 CB HIS A 20 -3.949 10.762 -5.218 1.00 0.00 C ATOM 258 CG HIS A 20 -4.526 10.895 -6.604 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.877 10.485 -7.743 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.704 11.421 -7.017 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.653 10.766 -8.792 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.782 11.340 -8.406 1.00 0.00 N ATOM 0 H HIS A 20 -3.161 10.089 -2.996 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.781 10.566 -4.100 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.741 11.759 -4.829 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.994 10.240 -5.286 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.463 11.838 -6.372 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.394 10.553 -9.819 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.548 11.656 -9.001 1.00 0.00 H new ATOM 270 N LYS A 21 -6.416 8.358 -5.016 1.00 0.00 N ATOM 271 CA LYS A 21 -6.914 7.050 -5.496 1.00 0.00 C ATOM 272 C LYS A 21 -7.061 6.076 -4.344 1.00 0.00 C ATOM 273 O LYS A 21 -7.319 4.870 -4.537 1.00 0.00 O ATOM 274 CB LYS A 21 -6.046 6.457 -6.631 1.00 0.00 C ATOM 275 CG LYS A 21 -5.985 7.300 -7.900 1.00 0.00 C ATOM 276 CD LYS A 21 -7.336 7.398 -8.586 1.00 0.00 C ATOM 277 CE LYS A 21 -7.226 8.124 -9.919 1.00 0.00 C ATOM 278 NZ LYS A 21 -6.377 7.384 -10.886 1.00 0.00 N ATOM 0 H LYS A 21 -7.154 9.056 -4.929 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.899 7.225 -5.928 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.032 6.316 -6.257 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.432 5.470 -6.886 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.631 8.301 -7.653 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.260 6.866 -8.588 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.739 6.398 -8.746 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.038 7.925 -7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.222 8.260 -10.341 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.809 9.118 -9.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.565 7.730 -11.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.374 7.534 -10.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.596 6.369 -10.834 1.00 0.00 H new ATOM 292 N TYR A 22 -6.954 6.608 -3.140 1.00 0.00 N ATOM 293 CA TYR A 22 -7.035 5.827 -1.939 1.00 0.00 C ATOM 294 C TYR A 22 -8.089 6.483 -1.070 1.00 0.00 C ATOM 295 O TYR A 22 -7.783 7.366 -0.262 1.00 0.00 O ATOM 296 CB TYR A 22 -5.668 5.782 -1.198 1.00 0.00 C ATOM 297 CG TYR A 22 -4.481 5.578 -2.122 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.483 4.582 -3.076 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.404 6.438 -2.091 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.452 4.436 -3.957 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.366 6.308 -2.980 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.391 5.306 -3.907 1.00 0.00 C ATOM 303 OH TYR A 22 -1.371 5.196 -4.802 1.00 0.00 O ATOM 0 H TYR A 22 -6.807 7.604 -2.977 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.296 4.794 -2.171 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.533 6.712 -0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.689 4.977 -0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.320 3.902 -3.127 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.376 7.228 -1.355 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.470 3.642 -4.689 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.534 6.995 -2.946 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.704 5.891 -4.625 1.00 0.00 H new ATOM 313 N PRO A 23 -9.363 6.098 -1.257 1.00 0.00 N ATOM 314 CA PRO A 23 -10.527 6.743 -0.598 1.00 0.00 C ATOM 315 C PRO A 23 -10.489 6.643 0.926 1.00 0.00 C ATOM 316 O PRO A 23 -11.096 7.438 1.645 1.00 0.00 O ATOM 317 CB PRO A 23 -11.719 5.968 -1.166 1.00 0.00 C ATOM 318 CG PRO A 23 -11.156 4.670 -1.613 1.00 0.00 C ATOM 319 CD PRO A 23 -9.793 4.990 -2.135 1.00 0.00 C ATOM 0 HA PRO A 23 -10.559 7.815 -0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.492 5.824 -0.411 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.180 6.505 -1.995 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.104 3.959 -0.789 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -11.777 4.217 -2.386 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.121 4.134 -2.066 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.820 5.290 -3.183 1.00 0.00 H new ATOM 327 N PHE A 24 -9.754 5.699 1.387 1.00 0.00 N ATOM 328 CA PHE A 24 -9.575 5.442 2.786 1.00 0.00 C ATOM 329 C PHE A 24 -8.449 6.285 3.381 1.00 0.00 C ATOM 330 O PHE A 24 -8.373 6.465 4.600 1.00 0.00 O ATOM 331 CB PHE A 24 -9.336 3.933 2.996 1.00 0.00 C ATOM 332 CG PHE A 24 -8.623 3.279 1.836 1.00 0.00 C ATOM 333 CD1 PHE A 24 -7.252 3.300 1.731 1.00 0.00 C ATOM 334 CD2 PHE A 24 -9.354 2.666 0.834 1.00 0.00 C ATOM 335 CE1 PHE A 24 -6.619 2.726 0.648 1.00 0.00 C ATOM 336 CE2 PHE A 24 -8.734 2.092 -0.245 1.00 0.00 C ATOM 337 CZ PHE A 24 -7.362 2.122 -0.342 1.00 0.00 C ATOM 0 H PHE A 24 -9.238 5.056 0.787 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.481 5.734 3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.750 3.787 3.904 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -10.294 3.438 3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -6.664 3.771 2.505 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.431 2.639 0.903 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.542 2.750 0.576 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -9.321 1.617 -1.017 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.869 1.673 -1.192 1.00 0.00 H new ATOM 347 N CYS A 25 -7.620 6.858 2.536 1.00 0.00 N ATOM 348 CA CYS A 25 -6.472 7.582 3.029 1.00 0.00 C ATOM 349 C CYS A 25 -6.657 9.065 3.021 1.00 0.00 C ATOM 350 O CYS A 25 -6.267 9.762 2.077 1.00 0.00 O ATOM 351 CB CYS A 25 -5.197 7.200 2.311 1.00 0.00 C ATOM 352 SG CYS A 25 -4.770 5.450 2.445 1.00 0.00 S ATOM 0 H CYS A 25 -7.717 6.837 1.521 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.376 7.280 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.295 7.459 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.376 7.795 2.711 1.00 0.00 H new ATOM 357 N HIS A 26 -7.292 9.535 4.036 1.00 0.00 N ATOM 358 CA HIS A 26 -7.408 10.932 4.268 1.00 0.00 C ATOM 359 C HIS A 26 -6.513 11.266 5.436 1.00 0.00 C ATOM 360 O HIS A 26 -6.839 10.991 6.593 1.00 0.00 O ATOM 361 CB HIS A 26 -8.880 11.376 4.473 1.00 0.00 C ATOM 362 CG HIS A 26 -9.687 10.546 5.439 1.00 0.00 C ATOM 363 ND1 HIS A 26 -10.037 10.939 6.711 1.00 0.00 N ATOM 364 CD2 HIS A 26 -10.241 9.330 5.260 1.00 0.00 C ATOM 365 CE1 HIS A 26 -10.780 9.978 7.255 1.00 0.00 C ATOM 366 NE2 HIS A 26 -10.935 8.965 6.412 1.00 0.00 N ATOM 0 H HIS A 26 -7.751 8.954 4.737 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.084 11.493 3.391 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -8.883 12.409 4.820 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -9.382 11.364 3.505 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.160 8.732 4.364 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -11.200 10.017 8.249 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -11.453 8.101 6.573 1.00 0.00 H new ATOM 374 N CYS A 27 -5.359 11.783 5.129 1.00 0.00 N ATOM 375 CA CYS A 27 -4.344 12.026 6.121 1.00 0.00 C ATOM 376 C CYS A 27 -3.642 13.324 5.867 1.00 0.00 C ATOM 377 O CYS A 27 -3.717 14.271 6.642 1.00 0.00 O ATOM 378 CB CYS A 27 -3.320 10.858 6.158 1.00 0.00 C ATOM 379 SG CYS A 27 -4.029 9.190 6.467 1.00 0.00 S ATOM 0 H CYS A 27 -5.091 12.050 4.182 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.836 12.088 7.092 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.786 10.836 5.208 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.583 11.069 6.933 1.00 0.00 H new ATOM 384 N ARG A 28 -3.000 13.349 4.784 1.00 0.00 N ATOM 385 CA ARG A 28 -2.174 14.458 4.365 1.00 0.00 C ATOM 386 C ARG A 28 -2.206 14.640 2.847 1.00 0.00 C ATOM 387 O ARG A 28 -1.444 14.007 2.108 1.00 0.00 O ATOM 388 CB ARG A 28 -0.754 14.241 4.897 1.00 0.00 C ATOM 389 CG ARG A 28 -0.263 12.817 4.714 1.00 0.00 C ATOM 390 CD ARG A 28 1.014 12.533 5.462 1.00 0.00 C ATOM 391 NE ARG A 28 2.210 13.109 4.853 1.00 0.00 N ATOM 392 CZ ARG A 28 3.424 12.529 4.895 1.00 0.00 C ATOM 393 NH1 ARG A 28 3.580 11.366 5.525 1.00 0.00 N ATOM 394 NH2 ARG A 28 4.468 13.114 4.319 1.00 0.00 N ATOM 0 H ARG A 28 -3.015 12.580 4.114 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.566 15.385 4.782 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.073 14.923 4.387 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.726 14.496 5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.036 12.126 5.051 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.106 12.627 3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.918 12.915 6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.144 11.453 5.538 1.00 0.00 H new ATOM 0 HE ARG A 28 2.120 14.002 4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.781 10.918 5.974 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.498 10.924 5.559 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.352 14.008 3.841 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.385 12.669 4.354 1.00 0.00 H new HETATM 408 N NH2 A 29 -3.105 15.472 2.382 1.00 0.00 N TER 411 NH2 A 29