USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 23 ASN : amide:sc= 0.633 K(o=1,f=-0.66) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -109:sc= 0.398 (180deg=-0.0265) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -149:sc= 0.306 (180deg=0.0695) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 177:sc= -0.637 (180deg=-0.654) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0.26) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 1.016 2.456 -10.272 1.00 0.00 N ATOM 19 CA CYS A 2 0.584 1.215 -9.551 1.00 0.00 C ATOM 20 C CYS A 2 1.731 0.678 -8.683 1.00 0.00 C ATOM 21 O CYS A 2 2.777 0.310 -9.184 1.00 0.00 O ATOM 22 CB CYS A 2 0.231 0.204 -10.650 1.00 0.00 C ATOM 23 SG CYS A 2 -1.544 -0.149 -10.601 1.00 0.00 S ATOM 0 HA CYS A 2 -0.260 1.404 -8.888 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.506 0.602 -11.627 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.799 -0.715 -10.509 1.00 0.00 H new ATOM 28 N LYS A 3 1.540 0.627 -7.387 1.00 0.00 N ATOM 29 CA LYS A 3 2.618 0.110 -6.483 1.00 0.00 C ATOM 30 C LYS A 3 2.581 -1.424 -6.436 1.00 0.00 C ATOM 31 O LYS A 3 1.672 -2.048 -6.952 1.00 0.00 O ATOM 32 CB LYS A 3 2.306 0.695 -5.102 1.00 0.00 C ATOM 33 CG LYS A 3 2.576 2.202 -5.106 1.00 0.00 C ATOM 34 CD LYS A 3 4.072 2.459 -4.912 1.00 0.00 C ATOM 35 CE LYS A 3 4.499 3.656 -5.766 1.00 0.00 C ATOM 36 NZ LYS A 3 5.928 3.899 -5.416 1.00 0.00 N ATOM 0 H LYS A 3 0.685 0.921 -6.915 1.00 0.00 H new ATOM 0 HA LYS A 3 3.612 0.396 -6.828 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.265 0.503 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.919 0.208 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.241 2.639 -6.047 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.008 2.685 -4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.285 2.654 -3.861 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.643 1.575 -5.194 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.385 3.442 -6.829 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.887 4.532 -5.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.287 4.706 -5.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.006 4.108 -4.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.489 3.052 -5.639 1.00 0.00 H new ATOM 50 N GLY A 4 3.565 -2.035 -5.822 1.00 0.00 N ATOM 51 CA GLY A 4 3.594 -3.526 -5.743 1.00 0.00 C ATOM 52 C GLY A 4 3.473 -3.971 -4.283 1.00 0.00 C ATOM 53 O GLY A 4 2.652 -3.471 -3.538 1.00 0.00 O ATOM 0 H GLY A 4 4.350 -1.563 -5.372 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.777 -3.946 -6.330 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.522 -3.904 -6.172 1.00 0.00 H new ATOM 57 N PHE A 5 4.290 -4.911 -3.874 1.00 0.00 N ATOM 58 CA PHE A 5 4.237 -5.402 -2.464 1.00 0.00 C ATOM 59 C PHE A 5 5.543 -5.053 -1.740 1.00 0.00 C ATOM 60 O PHE A 5 6.625 -5.323 -2.229 1.00 0.00 O ATOM 61 CB PHE A 5 4.061 -6.922 -2.584 1.00 0.00 C ATOM 62 CG PHE A 5 4.217 -7.572 -1.227 1.00 0.00 C ATOM 63 CD1 PHE A 5 3.356 -7.227 -0.177 1.00 0.00 C ATOM 64 CD2 PHE A 5 5.223 -8.524 -1.023 1.00 0.00 C ATOM 65 CE1 PHE A 5 3.504 -7.834 1.076 1.00 0.00 C ATOM 66 CE2 PHE A 5 5.370 -9.131 0.229 1.00 0.00 C ATOM 67 CZ PHE A 5 4.511 -8.786 1.279 1.00 0.00 C ATOM 0 H PHE A 5 4.994 -5.360 -4.460 1.00 0.00 H new ATOM 0 HA PHE A 5 3.430 -4.948 -1.889 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.078 -7.151 -2.995 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.798 -7.328 -3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.579 -6.494 -0.334 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.886 -8.790 -1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.841 -7.568 1.886 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.146 -9.866 0.385 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.625 -9.254 2.246 1.00 0.00 H new ATOM 77 N GLY A 6 5.448 -4.450 -0.581 1.00 0.00 N ATOM 78 CA GLY A 6 6.679 -4.074 0.177 1.00 0.00 C ATOM 79 C GLY A 6 7.253 -2.770 -0.388 1.00 0.00 C ATOM 80 O GLY A 6 8.454 -2.610 -0.491 1.00 0.00 O ATOM 0 H GLY A 6 4.569 -4.202 -0.127 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.444 -3.952 1.234 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.420 -4.870 0.105 1.00 0.00 H new ATOM 84 N LYS A 7 6.403 -1.840 -0.754 1.00 0.00 N ATOM 85 CA LYS A 7 6.894 -0.543 -1.315 1.00 0.00 C ATOM 86 C LYS A 7 6.383 0.622 -0.463 1.00 0.00 C ATOM 87 O LYS A 7 5.206 0.724 -0.183 1.00 0.00 O ATOM 88 CB LYS A 7 6.313 -0.467 -2.733 1.00 0.00 C ATOM 89 CG LYS A 7 6.836 -1.635 -3.578 1.00 0.00 C ATOM 90 CD LYS A 7 8.351 -1.498 -3.770 1.00 0.00 C ATOM 91 CE LYS A 7 8.898 -2.750 -4.468 1.00 0.00 C ATOM 92 NZ LYS A 7 9.023 -3.778 -3.394 1.00 0.00 N ATOM 0 H LYS A 7 5.389 -1.924 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 7 7.982 -0.484 -1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.224 -0.497 -2.691 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.588 0.480 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.606 -2.582 -3.089 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.337 -1.647 -4.547 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.573 -0.612 -4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.839 -1.365 -2.805 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.225 -3.086 -5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.862 -2.550 -4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.815 -4.415 -3.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.199 -3.308 -2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.142 -4.328 -3.336 1.00 0.00 H new ATOM 106 N SER A 8 7.263 1.499 -0.049 1.00 0.00 N ATOM 107 CA SER A 8 6.836 2.662 0.793 1.00 0.00 C ATOM 108 C SER A 8 5.735 3.468 0.090 1.00 0.00 C ATOM 109 O SER A 8 5.875 3.859 -1.054 1.00 0.00 O ATOM 110 CB SER A 8 8.095 3.513 0.964 1.00 0.00 C ATOM 111 OG SER A 8 8.875 2.989 2.031 1.00 0.00 O ATOM 0 H SER A 8 8.261 1.461 -0.257 1.00 0.00 H new ATOM 0 HA SER A 8 6.424 2.341 1.750 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.675 3.515 0.041 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.823 4.548 1.171 1.00 0.00 H new ATOM 0 HG SER A 8 9.684 3.531 2.142 1.00 0.00 H new ATOM 117 N CYS A 9 4.643 3.722 0.772 1.00 0.00 N ATOM 118 CA CYS A 9 3.531 4.507 0.148 1.00 0.00 C ATOM 119 C CYS A 9 2.888 5.436 1.187 1.00 0.00 C ATOM 120 O CYS A 9 3.357 5.546 2.304 1.00 0.00 O ATOM 121 CB CYS A 9 2.525 3.461 -0.348 1.00 0.00 C ATOM 122 SG CYS A 9 1.573 2.808 1.047 1.00 0.00 S ATOM 0 H CYS A 9 4.474 3.420 1.732 1.00 0.00 H new ATOM 0 HA CYS A 9 3.882 5.142 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.853 3.909 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.050 2.650 -0.852 1.00 0.00 H new ATOM 127 N VAL A 10 1.820 6.104 0.827 1.00 0.00 N ATOM 128 CA VAL A 10 1.152 7.024 1.797 1.00 0.00 C ATOM 129 C VAL A 10 -0.182 6.425 2.270 1.00 0.00 C ATOM 130 O VAL A 10 -1.126 6.342 1.504 1.00 0.00 O ATOM 131 CB VAL A 10 0.915 8.329 1.029 1.00 0.00 C ATOM 132 CG1 VAL A 10 0.285 9.362 1.967 1.00 0.00 C ATOM 133 CG2 VAL A 10 2.248 8.871 0.503 1.00 0.00 C ATOM 0 H VAL A 10 1.384 6.052 -0.093 1.00 0.00 H new ATOM 0 HA VAL A 10 1.760 7.187 2.687 1.00 0.00 H new ATOM 0 HB VAL A 10 0.247 8.136 0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.115 10.291 1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.666 8.982 2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.956 9.549 2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.074 9.799 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 10 2.919 9.063 1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.701 8.138 -0.164 1.00 0.00 H new ATOM 143 N PRO A 11 -0.219 6.033 3.524 1.00 0.00 N ATOM 144 CA PRO A 11 -1.455 5.447 4.105 1.00 0.00 C ATOM 145 C PRO A 11 -2.515 6.535 4.311 1.00 0.00 C ATOM 146 O PRO A 11 -2.228 7.610 4.806 1.00 0.00 O ATOM 147 CB PRO A 11 -0.992 4.875 5.442 1.00 0.00 C ATOM 148 CG PRO A 11 0.224 5.668 5.801 1.00 0.00 C ATOM 149 CD PRO A 11 0.872 6.093 4.508 1.00 0.00 C ATOM 0 HA PRO A 11 -1.913 4.693 3.465 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.766 4.973 6.203 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.760 3.813 5.358 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.046 6.537 6.401 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.912 5.070 6.398 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.288 7.098 4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.692 5.428 4.235 1.00 0.00 H new ATOM 157 N GLY A 12 -3.737 6.264 3.924 1.00 0.00 N ATOM 158 CA GLY A 12 -4.821 7.278 4.083 1.00 0.00 C ATOM 159 C GLY A 12 -5.145 7.887 2.718 1.00 0.00 C ATOM 160 O GLY A 12 -6.294 8.120 2.391 1.00 0.00 O ATOM 0 H GLY A 12 -4.030 5.382 3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.711 6.813 4.507 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.507 8.058 4.777 1.00 0.00 H new ATOM 164 N LYS A 13 -4.137 8.139 1.915 1.00 0.00 N ATOM 165 CA LYS A 13 -4.377 8.728 0.562 1.00 0.00 C ATOM 166 C LYS A 13 -4.597 7.622 -0.485 1.00 0.00 C ATOM 167 O LYS A 13 -4.866 7.906 -1.636 1.00 0.00 O ATOM 168 CB LYS A 13 -3.105 9.521 0.239 1.00 0.00 C ATOM 169 CG LYS A 13 -3.072 10.806 1.074 1.00 0.00 C ATOM 170 CD LYS A 13 -2.565 11.968 0.213 1.00 0.00 C ATOM 171 CE LYS A 13 -1.057 12.147 0.422 1.00 0.00 C ATOM 172 NZ LYS A 13 -0.414 11.346 -0.660 1.00 0.00 N ATOM 0 H LYS A 13 -3.158 7.961 2.141 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.269 9.355 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.224 8.915 0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.077 9.765 -0.823 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.069 11.030 1.454 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.423 10.672 1.940 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.775 11.773 -0.839 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.090 12.886 0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.772 13.197 0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.751 11.795 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.618 11.462 -0.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.656 10.342 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.756 11.675 -1.585 1.00 0.00 H new ATOM 186 N ASN A 14 -4.485 6.365 -0.098 1.00 0.00 N ATOM 187 CA ASN A 14 -4.686 5.245 -1.071 1.00 0.00 C ATOM 188 C ASN A 14 -3.743 5.411 -2.273 1.00 0.00 C ATOM 189 O ASN A 14 -4.173 5.518 -3.407 1.00 0.00 O ATOM 190 CB ASN A 14 -6.155 5.343 -1.502 1.00 0.00 C ATOM 191 CG ASN A 14 -6.647 3.970 -1.965 1.00 0.00 C ATOM 192 OD1 ASN A 14 -6.146 3.425 -2.930 1.00 0.00 O ATOM 193 ND2 ASN A 14 -7.612 3.382 -1.313 1.00 0.00 N ATOM 0 H ASN A 14 -4.262 6.072 0.853 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.464 4.272 -0.634 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.765 5.698 -0.672 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.260 6.069 -2.308 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.946 2.466 -1.613 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.033 3.838 -0.504 1.00 0.00 H new ATOM 200 N GLU A 15 -2.457 5.436 -2.021 1.00 0.00 N ATOM 201 CA GLU A 15 -1.468 5.600 -3.129 1.00 0.00 C ATOM 202 C GLU A 15 -0.859 4.242 -3.499 1.00 0.00 C ATOM 203 O GLU A 15 0.324 4.010 -3.327 1.00 0.00 O ATOM 204 CB GLU A 15 -0.397 6.546 -2.570 1.00 0.00 C ATOM 205 CG GLU A 15 -0.938 7.980 -2.542 1.00 0.00 C ATOM 206 CD GLU A 15 0.124 8.944 -3.079 1.00 0.00 C ATOM 207 OE1 GLU A 15 0.998 9.318 -2.314 1.00 0.00 O ATOM 208 OE2 GLU A 15 0.045 9.293 -4.245 1.00 0.00 O ATOM 0 H GLU A 15 -2.049 5.349 -1.090 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.923 5.997 -4.036 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.112 6.235 -1.565 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.501 6.498 -3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.843 8.049 -3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.211 8.256 -1.524 1.00 0.00 H new ATOM 215 N CYS A 16 -1.665 3.344 -4.005 1.00 0.00 N ATOM 216 CA CYS A 16 -1.146 1.996 -4.393 1.00 0.00 C ATOM 217 C CYS A 16 -1.872 1.485 -5.647 1.00 0.00 C ATOM 218 O CYS A 16 -2.746 2.142 -6.181 1.00 0.00 O ATOM 219 CB CYS A 16 -1.446 1.095 -3.192 1.00 0.00 C ATOM 220 SG CYS A 16 0.022 0.981 -2.141 1.00 0.00 S ATOM 0 H CYS A 16 -2.662 3.486 -4.167 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.083 2.017 -4.631 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.284 1.497 -2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.740 0.102 -3.533 1.00 0.00 H new ATOM 225 N CYS A 17 -1.512 0.316 -6.118 1.00 0.00 N ATOM 226 CA CYS A 17 -2.176 -0.248 -7.335 1.00 0.00 C ATOM 227 C CYS A 17 -3.538 -0.849 -6.963 1.00 0.00 C ATOM 228 O CYS A 17 -3.813 -1.112 -5.807 1.00 0.00 O ATOM 229 CB CYS A 17 -1.227 -1.342 -7.833 1.00 0.00 C ATOM 230 SG CYS A 17 -1.690 -1.843 -9.511 1.00 0.00 S ATOM 0 H CYS A 17 -0.785 -0.273 -5.711 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.359 0.511 -8.095 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.200 -0.977 -7.824 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.266 -2.201 -7.164 1.00 0.00 H new ATOM 235 N SER A 18 -4.389 -1.070 -7.937 1.00 0.00 N ATOM 236 CA SER A 18 -5.734 -1.660 -7.650 1.00 0.00 C ATOM 237 C SER A 18 -5.577 -3.017 -6.950 1.00 0.00 C ATOM 238 O SER A 18 -4.908 -3.905 -7.446 1.00 0.00 O ATOM 239 CB SER A 18 -6.393 -1.837 -9.020 1.00 0.00 C ATOM 240 OG SER A 18 -6.987 -0.609 -9.420 1.00 0.00 O ATOM 0 H SER A 18 -4.209 -0.866 -8.920 1.00 0.00 H new ATOM 0 HA SER A 18 -6.330 -1.028 -6.991 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.652 -2.151 -9.755 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.149 -2.621 -8.974 1.00 0.00 H new ATOM 0 HG SER A 18 -7.408 -0.720 -10.298 1.00 0.00 H new ATOM 246 N GLY A 19 -6.180 -3.178 -5.798 1.00 0.00 N ATOM 247 CA GLY A 19 -6.061 -4.470 -5.060 1.00 0.00 C ATOM 248 C GLY A 19 -5.139 -4.288 -3.850 1.00 0.00 C ATOM 249 O GLY A 19 -5.415 -4.778 -2.772 1.00 0.00 O ATOM 0 H GLY A 19 -6.750 -2.468 -5.338 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.045 -4.805 -4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.664 -5.242 -5.719 1.00 0.00 H new ATOM 253 N TYR A 20 -4.044 -3.585 -4.022 1.00 0.00 N ATOM 254 CA TYR A 20 -3.100 -3.369 -2.884 1.00 0.00 C ATOM 255 C TYR A 20 -3.406 -2.042 -2.178 1.00 0.00 C ATOM 256 O TYR A 20 -3.693 -1.042 -2.811 1.00 0.00 O ATOM 257 CB TYR A 20 -1.708 -3.329 -3.518 1.00 0.00 C ATOM 258 CG TYR A 20 -1.167 -4.735 -3.641 1.00 0.00 C ATOM 259 CD1 TYR A 20 -1.703 -5.611 -4.592 1.00 0.00 C ATOM 260 CD2 TYR A 20 -0.129 -5.161 -2.803 1.00 0.00 C ATOM 261 CE1 TYR A 20 -1.201 -6.912 -4.706 1.00 0.00 C ATOM 262 CE2 TYR A 20 0.372 -6.463 -2.917 1.00 0.00 C ATOM 263 CZ TYR A 20 -0.163 -7.338 -3.868 1.00 0.00 C ATOM 264 OH TYR A 20 0.334 -8.621 -3.981 1.00 0.00 O ATOM 0 H TYR A 20 -3.765 -3.152 -4.903 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.183 -4.154 -2.132 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.758 -2.860 -4.501 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.037 -2.722 -2.910 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.504 -5.283 -5.238 1.00 0.00 H new ATOM 0 HD2 TYR A 20 0.285 -4.485 -2.069 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.614 -7.588 -5.440 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.172 -6.792 -2.270 1.00 0.00 H new ATOM 0 HH TYR A 20 1.051 -8.753 -3.326 1.00 0.00 H new ATOM 274 N ALA A 21 -3.348 -2.034 -0.870 1.00 0.00 N ATOM 275 CA ALA A 21 -3.634 -0.782 -0.104 1.00 0.00 C ATOM 276 C ALA A 21 -2.445 -0.416 0.794 1.00 0.00 C ATOM 277 O ALA A 21 -1.589 -1.235 1.077 1.00 0.00 O ATOM 278 CB ALA A 21 -4.862 -1.116 0.744 1.00 0.00 C ATOM 0 H ALA A 21 -3.114 -2.845 -0.297 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.805 0.072 -0.760 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.140 -0.247 1.340 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.691 -1.389 0.092 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.631 -1.951 1.406 1.00 0.00 H new ATOM 284 N CYS A 22 -2.391 0.813 1.248 1.00 0.00 N ATOM 285 CA CYS A 22 -1.263 1.241 2.131 1.00 0.00 C ATOM 286 C CYS A 22 -1.496 0.746 3.563 1.00 0.00 C ATOM 287 O CYS A 22 -2.536 0.985 4.151 1.00 0.00 O ATOM 288 CB CYS A 22 -1.269 2.771 2.078 1.00 0.00 C ATOM 289 SG CYS A 22 -0.335 3.329 0.632 1.00 0.00 S ATOM 0 H CYS A 22 -3.080 1.537 1.045 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.307 0.831 1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.294 3.140 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.829 3.179 2.988 1.00 0.00 H new ATOM 294 N ASN A 23 -0.535 0.053 4.124 1.00 0.00 N ATOM 295 CA ASN A 23 -0.690 -0.469 5.517 1.00 0.00 C ATOM 296 C ASN A 23 -0.076 0.505 6.528 1.00 0.00 C ATOM 297 O ASN A 23 0.902 1.172 6.245 1.00 0.00 O ATOM 298 CB ASN A 23 0.071 -1.798 5.530 1.00 0.00 C ATOM 299 CG ASN A 23 -0.790 -2.879 6.191 1.00 0.00 C ATOM 300 OD1 ASN A 23 -1.842 -3.225 5.690 1.00 0.00 O ATOM 301 ND2 ASN A 23 -0.384 -3.433 7.302 1.00 0.00 N ATOM 0 H ASN A 23 0.352 -0.174 3.675 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.738 -0.591 5.792 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.324 -2.093 4.512 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.010 -1.685 6.072 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.950 -4.155 7.748 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.499 -3.144 7.723 1.00 0.00 H new ATOM 308 N SER A 24 -0.640 0.583 7.707 1.00 0.00 N ATOM 309 CA SER A 24 -0.091 1.506 8.747 1.00 0.00 C ATOM 310 C SER A 24 1.004 0.804 9.567 1.00 0.00 C ATOM 311 O SER A 24 1.832 1.449 10.182 1.00 0.00 O ATOM 312 CB SER A 24 -1.284 1.866 9.637 1.00 0.00 C ATOM 313 OG SER A 24 -1.782 0.689 10.262 1.00 0.00 O ATOM 0 H SER A 24 -1.458 0.046 7.995 1.00 0.00 H new ATOM 0 HA SER A 24 0.367 2.391 8.305 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.982 2.592 10.392 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.068 2.334 9.041 1.00 0.00 H new ATOM 0 HG SER A 24 -2.544 0.919 10.833 1.00 0.00 H new ATOM 319 N ARG A 25 1.014 -0.510 9.582 1.00 0.00 N ATOM 320 CA ARG A 25 2.056 -1.248 10.362 1.00 0.00 C ATOM 321 C ARG A 25 3.437 -1.051 9.727 1.00 0.00 C ATOM 322 O ARG A 25 4.399 -0.741 10.403 1.00 0.00 O ATOM 323 CB ARG A 25 1.641 -2.721 10.299 1.00 0.00 C ATOM 324 CG ARG A 25 1.691 -3.330 11.704 1.00 0.00 C ATOM 325 CD ARG A 25 2.424 -4.674 11.658 1.00 0.00 C ATOM 326 NE ARG A 25 3.853 -4.351 11.938 1.00 0.00 N ATOM 327 CZ ARG A 25 4.680 -5.304 12.275 1.00 0.00 C ATOM 328 NH1 ARG A 25 5.336 -5.954 11.350 1.00 0.00 N ATOM 329 NH2 ARG A 25 4.844 -5.611 13.535 1.00 0.00 N ATOM 0 H ARG A 25 0.345 -1.101 9.088 1.00 0.00 H new ATOM 0 HA ARG A 25 2.126 -0.890 11.389 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.635 -2.808 9.889 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.306 -3.268 9.631 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.200 -2.650 12.388 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.680 -3.469 12.087 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.024 -5.366 12.399 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.312 -5.150 10.684 1.00 0.00 H new ATOM 0 HE ARG A 25 4.183 -3.389 11.866 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.202 -5.717 10.367 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.982 -6.699 11.611 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.326 -5.106 14.254 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.490 -6.355 13.799 1.00 0.00 H new ATOM 343 N ASP A 26 3.538 -1.229 8.433 1.00 0.00 N ATOM 344 CA ASP A 26 4.856 -1.052 7.746 1.00 0.00 C ATOM 345 C ASP A 26 4.878 0.240 6.910 1.00 0.00 C ATOM 346 O ASP A 26 5.896 0.595 6.345 1.00 0.00 O ATOM 347 CB ASP A 26 4.992 -2.272 6.834 1.00 0.00 C ATOM 348 CG ASP A 26 5.553 -3.454 7.629 1.00 0.00 C ATOM 349 OD1 ASP A 26 4.850 -3.949 8.496 1.00 0.00 O ATOM 350 OD2 ASP A 26 6.676 -3.844 7.354 1.00 0.00 O ATOM 0 H ASP A 26 2.764 -1.490 7.822 1.00 0.00 H new ATOM 0 HA ASP A 26 5.674 -0.971 8.462 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.021 -2.533 6.413 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.650 -2.040 5.997 1.00 0.00 H new ATOM 355 N LYS A 27 3.766 0.944 6.825 1.00 0.00 N ATOM 356 CA LYS A 27 3.716 2.213 6.026 1.00 0.00 C ATOM 357 C LYS A 27 4.126 1.954 4.564 1.00 0.00 C ATOM 358 O LYS A 27 4.819 2.748 3.948 1.00 0.00 O ATOM 359 CB LYS A 27 4.699 3.165 6.722 1.00 0.00 C ATOM 360 CG LYS A 27 3.985 4.475 7.063 1.00 0.00 C ATOM 361 CD LYS A 27 4.146 4.776 8.556 1.00 0.00 C ATOM 362 CE LYS A 27 2.952 5.600 9.049 1.00 0.00 C ATOM 363 NZ LYS A 27 3.108 5.666 10.531 1.00 0.00 N ATOM 0 H LYS A 27 2.888 0.690 7.278 1.00 0.00 H new ATOM 0 HA LYS A 27 2.711 2.634 5.987 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.088 2.703 7.630 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.553 3.362 6.073 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.399 5.291 6.471 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.928 4.401 6.809 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.215 3.845 9.119 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.073 5.322 8.729 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.953 6.597 8.608 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.008 5.130 8.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.325 6.216 10.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.097 4.703 10.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.012 6.125 10.765 1.00 0.00 H new ATOM 377 N TRP A 28 3.692 0.852 4.002 1.00 0.00 N ATOM 378 CA TRP A 28 4.048 0.542 2.583 1.00 0.00 C ATOM 379 C TRP A 28 2.845 -0.037 1.824 1.00 0.00 C ATOM 380 O TRP A 28 1.727 -0.020 2.306 1.00 0.00 O ATOM 381 CB TRP A 28 5.209 -0.468 2.661 1.00 0.00 C ATOM 382 CG TRP A 28 4.788 -1.776 3.278 1.00 0.00 C ATOM 383 CD1 TRP A 28 3.530 -2.130 3.643 1.00 0.00 C ATOM 384 CD2 TRP A 28 5.635 -2.914 3.601 1.00 0.00 C ATOM 385 NE1 TRP A 28 3.558 -3.409 4.165 1.00 0.00 N ATOM 386 CE2 TRP A 28 4.833 -3.935 4.161 1.00 0.00 C ATOM 387 CE3 TRP A 28 7.013 -3.153 3.462 1.00 0.00 C ATOM 388 CZ2 TRP A 28 5.380 -5.152 4.568 1.00 0.00 C ATOM 389 CZ3 TRP A 28 7.568 -4.376 3.871 1.00 0.00 C ATOM 390 CH2 TRP A 28 6.752 -5.374 4.423 1.00 0.00 C ATOM 0 H TRP A 28 3.108 0.155 4.464 1.00 0.00 H new ATOM 0 HA TRP A 28 4.339 1.438 2.034 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.597 -0.650 1.659 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.023 -0.038 3.245 1.00 0.00 H new ATOM 0 HD1 TRP A 28 2.650 -1.512 3.542 1.00 0.00 H new ATOM 0 HE1 TRP A 28 2.736 -3.904 4.511 1.00 0.00 H new ATOM 0 HE3 TRP A 28 7.649 -2.391 3.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 4.747 -5.918 4.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 8.628 -4.549 3.760 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.184 -6.313 4.736 1.00 0.00 H new ATOM 401 N CYS A 29 3.070 -0.540 0.637 1.00 0.00 N ATOM 402 CA CYS A 29 1.950 -1.114 -0.164 1.00 0.00 C ATOM 403 C CYS A 29 1.802 -2.611 0.125 1.00 0.00 C ATOM 404 O CYS A 29 2.725 -3.384 -0.057 1.00 0.00 O ATOM 405 CB CYS A 29 2.344 -0.885 -1.624 1.00 0.00 C ATOM 406 SG CYS A 29 0.850 -0.792 -2.640 1.00 0.00 S ATOM 0 H CYS A 29 3.985 -0.577 0.188 1.00 0.00 H new ATOM 0 HA CYS A 29 0.994 -0.650 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.919 0.036 -1.717 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.984 -1.696 -1.971 1.00 0.00 H new ATOM 411 N LYS A 30 0.643 -3.019 0.572 1.00 0.00 N ATOM 412 CA LYS A 30 0.412 -4.462 0.876 1.00 0.00 C ATOM 413 C LYS A 30 -0.911 -4.918 0.256 1.00 0.00 C ATOM 414 O LYS A 30 -1.788 -4.117 -0.005 1.00 0.00 O ATOM 415 CB LYS A 30 0.347 -4.540 2.403 1.00 0.00 C ATOM 416 CG LYS A 30 1.114 -5.774 2.886 1.00 0.00 C ATOM 417 CD LYS A 30 0.134 -6.797 3.467 1.00 0.00 C ATOM 418 CE LYS A 30 -0.112 -6.489 4.948 1.00 0.00 C ATOM 419 NZ LYS A 30 -1.551 -6.111 5.035 1.00 0.00 N ATOM 0 H LYS A 30 -0.158 -2.411 0.740 1.00 0.00 H new ATOM 0 HA LYS A 30 1.194 -5.104 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.774 -3.639 2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.691 -4.593 2.731 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.668 -6.217 2.058 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.845 -5.487 3.642 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.807 -6.767 2.918 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.536 -7.804 3.356 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.106 -7.356 5.572 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.530 -5.678 5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.631 -5.091 5.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.024 -6.336 4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.003 -6.641 5.807 1.00 0.00 H new ATOM 433 N VAL A 31 -1.065 -6.197 0.020 1.00 0.00 N ATOM 434 CA VAL A 31 -2.340 -6.694 -0.584 1.00 0.00 C ATOM 435 C VAL A 31 -3.498 -6.509 0.408 1.00 0.00 C ATOM 436 O VAL A 31 -3.353 -6.732 1.596 1.00 0.00 O ATOM 437 CB VAL A 31 -2.099 -8.180 -0.894 1.00 0.00 C ATOM 438 CG1 VAL A 31 -1.984 -8.985 0.405 1.00 0.00 C ATOM 439 CG2 VAL A 31 -3.266 -8.720 -1.726 1.00 0.00 C ATOM 0 H VAL A 31 -0.368 -6.915 0.218 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.612 -6.147 -1.487 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.168 -8.278 -1.452 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.814 -10.035 0.168 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.150 -8.606 0.995 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.907 -8.887 0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.098 -9.774 -1.948 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.194 -8.611 -1.165 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.338 -8.160 -2.659 1.00 0.00 H new