USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 163 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 Single : A 1 SER N :NH3+ -134:sc= 0.884 (180deg=-0.241) USER MOD Single : A 1 SER OG : rot -85:sc= 0.266 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 GLN : amide:sc= 0.0372 K(o=0.037,f=-15!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.442 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 76:sc= 0.357 USER MOD Single : A 28 SER OG : rot 180:sc= 0.0218 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.001 0.219 -0.296 1.00 0.00 N ATOM 2 CA SER A 1 1.833 -0.015 -1.470 1.00 0.00 C ATOM 3 C SER A 1 3.311 -0.039 -1.093 1.00 0.00 C ATOM 4 O SER A 1 3.749 0.692 -0.205 1.00 0.00 O ATOM 5 CB SER A 1 1.581 1.067 -2.523 1.00 0.00 C ATOM 6 OG SER A 1 0.408 0.789 -3.268 1.00 0.00 O ATOM 0 H1 SER A 1 0.206 -0.451 -0.295 1.00 0.00 H new ATOM 0 H2 SER A 1 1.569 0.083 0.565 1.00 0.00 H new ATOM 0 H3 SER A 1 0.634 1.192 -0.319 1.00 0.00 H new ATOM 0 HA SER A 1 1.567 -0.987 -1.886 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.485 2.038 -2.036 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.436 1.131 -3.196 1.00 0.00 H new ATOM 0 HG SER A 1 0.626 0.186 -4.009 1.00 0.00 H new ATOM 12 N GLY A 2 4.076 -0.885 -1.776 1.00 0.00 N ATOM 13 CA GLY A 2 5.497 -0.990 -1.498 1.00 0.00 C ATOM 14 C GLY A 2 6.204 0.348 -1.584 1.00 0.00 C ATOM 15 O GLY A 2 5.584 1.328 -1.993 1.00 0.00 O ATOM 0 H GLY A 2 3.738 -1.499 -2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.639 -1.410 -0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.952 -1.684 -2.204 1.00 0.00 H new ATOM 19 N PRO A 3 7.497 0.369 -1.194 1.00 0.00 N ATOM 20 CA PRO A 3 8.197 1.625 -0.991 1.00 0.00 C ATOM 21 C PRO A 3 8.554 2.276 -2.330 1.00 0.00 C ATOM 22 O PRO A 3 8.943 3.441 -2.405 1.00 0.00 O ATOM 23 CB PRO A 3 9.419 1.265 -0.161 1.00 0.00 C ATOM 24 CG PRO A 3 9.612 -0.233 -0.336 1.00 0.00 C ATOM 25 CD PRO A 3 8.245 -0.787 -0.707 1.00 0.00 C ATOM 0 HA PRO A 3 7.588 2.368 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.297 1.815 -0.499 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.268 1.520 0.888 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.344 -0.444 -1.115 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.983 -0.689 0.582 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.325 -1.558 -1.473 1.00 0.00 H new ATOM 0 HD3 PRO A 3 7.755 -1.242 0.154 1.00 0.00 H new ATOM 33 N ASN A 4 8.412 1.490 -3.392 1.00 0.00 N ATOM 34 CA ASN A 4 8.712 1.963 -4.738 1.00 0.00 C ATOM 35 C ASN A 4 7.435 2.367 -5.470 1.00 0.00 C ATOM 36 O ASN A 4 7.475 2.772 -6.631 1.00 0.00 O ATOM 37 CB ASN A 4 9.446 0.880 -5.530 1.00 0.00 C ATOM 38 CG ASN A 4 10.952 0.964 -5.367 1.00 0.00 C ATOM 39 OD1 ASN A 4 11.646 1.552 -6.196 1.00 0.00 O ATOM 40 ND2 ASN A 4 11.464 0.374 -4.293 1.00 0.00 N ATOM 0 H ASN A 4 8.091 0.523 -3.346 1.00 0.00 H new ATOM 0 HA ASN A 4 9.354 2.840 -4.653 1.00 0.00 H new ATOM 0 HB2 ASN A 4 9.102 -0.101 -5.203 1.00 0.00 H new ATOM 0 HB3 ASN A 4 9.192 0.971 -6.586 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.471 0.397 -4.129 1.00 0.00 H new ATOM 0 HD22 ASN A 4 10.851 -0.102 -3.632 1.00 0.00 H new ATOM 47 N GLY A 5 6.304 2.253 -4.782 1.00 0.00 N ATOM 48 CA GLY A 5 5.031 2.610 -5.381 1.00 0.00 C ATOM 49 C GLY A 5 4.391 1.449 -6.117 1.00 0.00 C ATOM 50 O GLY A 5 3.639 1.650 -7.070 1.00 0.00 O ATOM 0 H GLY A 5 6.246 1.920 -3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.353 2.961 -4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.178 3.439 -6.074 1.00 0.00 H new ATOM 54 N GLN A 6 4.692 0.233 -5.675 1.00 0.00 N ATOM 55 CA GLN A 6 4.141 -0.964 -6.300 1.00 0.00 C ATOM 56 C GLN A 6 2.637 -1.058 -6.067 1.00 0.00 C ATOM 57 O GLN A 6 2.165 -0.937 -4.936 1.00 0.00 O ATOM 58 CB GLN A 6 4.833 -2.215 -5.754 1.00 0.00 C ATOM 59 CG GLN A 6 6.324 -2.263 -6.050 1.00 0.00 C ATOM 60 CD GLN A 6 7.165 -1.754 -4.896 1.00 0.00 C ATOM 61 OE1 GLN A 6 7.000 -0.620 -4.446 1.00 0.00 O ATOM 62 NE2 GLN A 6 8.073 -2.592 -4.410 1.00 0.00 N ATOM 0 H GLN A 6 5.314 0.050 -4.887 1.00 0.00 H new ATOM 0 HA GLN A 6 4.320 -0.897 -7.373 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.683 -2.261 -4.675 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.358 -3.098 -6.180 1.00 0.00 H new ATOM 0 HG2 GLN A 6 6.612 -3.289 -6.280 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.534 -1.667 -6.938 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.176 -3.523 -4.814 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.668 -2.305 -3.633 1.00 0.00 H new ATOM 71 N CYS A 7 1.889 -1.274 -7.143 1.00 0.00 N ATOM 72 CA CYS A 7 0.437 -1.383 -7.057 1.00 0.00 C ATOM 73 C CYS A 7 -0.038 -2.736 -7.577 1.00 0.00 C ATOM 74 O CYS A 7 0.558 -3.306 -8.490 1.00 0.00 O ATOM 75 CB CYS A 7 -0.228 -0.256 -7.850 1.00 0.00 C ATOM 76 SG CYS A 7 0.457 -0.019 -9.521 1.00 0.00 S ATOM 0 H CYS A 7 2.264 -1.377 -8.086 1.00 0.00 H new ATOM 0 HA CYS A 7 0.152 -1.297 -6.008 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.295 -0.464 -7.932 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.127 0.675 -7.292 1.00 0.00 H new ATOM 81 N GLY A 8 -1.117 -3.244 -6.989 1.00 0.00 N ATOM 82 CA GLY A 8 -1.655 -4.526 -7.406 1.00 0.00 C ATOM 83 C GLY A 8 -1.798 -5.498 -6.252 1.00 0.00 C ATOM 84 O GLY A 8 -1.859 -5.059 -5.105 1.00 0.00 O ATOM 0 H GLY A 8 -1.628 -2.791 -6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.629 -4.374 -7.871 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.004 -4.961 -8.164 1.00 0.00 H new ATOM 88 N PRO A 9 -1.852 -6.809 -6.574 1.00 0.00 N ATOM 89 CA PRO A 9 -2.467 -7.774 -5.680 1.00 0.00 C ATOM 90 C PRO A 9 -1.560 -8.070 -4.484 1.00 0.00 C ATOM 91 O PRO A 9 -0.866 -9.084 -4.431 1.00 0.00 O ATOM 92 CB PRO A 9 -2.729 -8.998 -6.544 1.00 0.00 C ATOM 93 CG PRO A 9 -2.637 -8.528 -7.986 1.00 0.00 C ATOM 94 CD PRO A 9 -1.775 -7.277 -7.955 1.00 0.00 C ATOM 0 HA PRO A 9 -3.394 -7.408 -5.239 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.997 -9.780 -6.342 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.712 -9.419 -6.334 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.192 -9.295 -8.620 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.625 -8.313 -8.392 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.747 -7.497 -8.242 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.145 -6.523 -8.650 1.00 0.00 H new ATOM 102 N GLY A 10 -1.664 -7.211 -3.474 1.00 0.00 N ATOM 103 CA GLY A 10 -0.945 -7.434 -2.233 1.00 0.00 C ATOM 104 C GLY A 10 -0.276 -6.177 -1.716 1.00 0.00 C ATOM 105 O GLY A 10 0.205 -6.142 -0.584 1.00 0.00 O ATOM 0 H GLY A 10 -2.233 -6.365 -3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.636 -7.810 -1.479 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.191 -8.206 -2.387 1.00 0.00 H new ATOM 109 N TRP A 11 -0.243 -5.141 -2.548 1.00 0.00 N ATOM 110 CA TRP A 11 0.374 -3.876 -2.168 1.00 0.00 C ATOM 111 C TRP A 11 -0.664 -2.761 -2.105 1.00 0.00 C ATOM 112 O TRP A 11 -0.562 -1.850 -1.284 1.00 0.00 O ATOM 113 CB TRP A 11 1.478 -3.505 -3.159 1.00 0.00 C ATOM 114 CG TRP A 11 2.396 -4.646 -3.479 1.00 0.00 C ATOM 115 CD1 TRP A 11 2.264 -5.543 -4.500 1.00 0.00 C ATOM 116 CD2 TRP A 11 3.586 -5.013 -2.771 1.00 0.00 C ATOM 117 NE1 TRP A 11 3.300 -6.445 -4.470 1.00 0.00 N ATOM 118 CE2 TRP A 11 4.125 -6.141 -3.420 1.00 0.00 C ATOM 119 CE3 TRP A 11 4.249 -4.497 -1.655 1.00 0.00 C ATOM 120 CZ2 TRP A 11 5.295 -6.760 -2.987 1.00 0.00 C ATOM 121 CZ3 TRP A 11 5.410 -5.113 -1.226 1.00 0.00 C ATOM 122 CH2 TRP A 11 5.923 -6.234 -1.891 1.00 0.00 C ATOM 0 H TRP A 11 -0.636 -5.153 -3.489 1.00 0.00 H new ATOM 0 HA TRP A 11 0.811 -3.997 -1.177 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.023 -3.145 -4.081 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.063 -2.681 -2.749 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.463 -5.543 -5.225 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.433 -7.216 -5.124 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.862 -3.632 -1.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.692 -7.624 -3.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.930 -4.723 -0.364 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.832 -6.692 -1.531 1.00 0.00 H new ATOM 133 N GLY A 12 -1.665 -2.839 -2.978 1.00 0.00 N ATOM 134 CA GLY A 12 -2.707 -1.830 -3.004 1.00 0.00 C ATOM 135 C GLY A 12 -2.650 -0.970 -4.250 1.00 0.00 C ATOM 136 O GLY A 12 -2.000 -1.328 -5.231 1.00 0.00 O ATOM 0 H GLY A 12 -1.772 -3.583 -3.667 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.681 -2.316 -2.946 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.615 -1.195 -2.123 1.00 0.00 H new ATOM 195 N LEU A 18 -1.289 10.053 -7.661 1.00 0.00 N ATOM 196 CA LEU A 18 -0.562 8.930 -8.244 1.00 0.00 C ATOM 197 C LEU A 18 -1.524 7.928 -8.874 1.00 0.00 C ATOM 198 O LEU A 18 -2.697 7.861 -8.508 1.00 0.00 O ATOM 199 CB LEU A 18 0.286 8.237 -7.176 1.00 0.00 C ATOM 200 CG LEU A 18 1.278 9.127 -6.425 1.00 0.00 C ATOM 201 CD1 LEU A 18 2.147 8.293 -5.497 1.00 0.00 C ATOM 202 CD2 LEU A 18 2.140 9.910 -7.405 1.00 0.00 C ATOM 0 HA LEU A 18 0.093 9.318 -9.024 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.385 7.780 -6.448 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.841 7.428 -7.650 1.00 0.00 H new ATOM 0 HG LEU A 18 0.714 9.837 -5.820 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.846 8.943 -4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.516 7.778 -4.773 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.703 7.559 -6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.840 10.538 -6.853 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.695 9.216 -8.036 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.503 10.538 -8.028 1.00 0.00 H new ATOM 214 N CYS A 19 -1.018 7.148 -9.824 1.00 0.00 N ATOM 215 CA CYS A 19 -1.830 6.147 -10.505 1.00 0.00 C ATOM 216 C CYS A 19 -0.989 4.932 -10.887 1.00 0.00 C ATOM 217 O CYS A 19 0.220 5.041 -11.096 1.00 0.00 O ATOM 218 CB CYS A 19 -2.475 6.748 -11.756 1.00 0.00 C ATOM 219 SG CYS A 19 -3.802 7.946 -11.405 1.00 0.00 S ATOM 0 H CYS A 19 -0.049 7.190 -10.139 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.614 5.824 -9.820 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.704 7.239 -12.349 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.881 5.941 -12.366 1.00 0.00 H new ATOM 224 N CYS A 20 -1.637 3.776 -10.977 1.00 0.00 N ATOM 225 CA CYS A 20 -0.951 2.540 -11.333 1.00 0.00 C ATOM 226 C CYS A 20 -0.509 2.565 -12.794 1.00 0.00 C ATOM 227 O CYS A 20 -1.337 2.605 -13.703 1.00 0.00 O ATOM 228 CB CYS A 20 -1.862 1.336 -11.085 1.00 0.00 C ATOM 229 SG CYS A 20 -0.973 -0.239 -10.874 1.00 0.00 S ATOM 0 H CYS A 20 -2.637 3.669 -10.808 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.065 2.452 -10.704 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.461 1.525 -10.194 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.555 1.240 -11.921 1.00 0.00 H new ATOM 234 N SER A 21 0.802 2.540 -13.010 1.00 0.00 N ATOM 235 CA SER A 21 1.355 2.563 -14.359 1.00 0.00 C ATOM 236 C SER A 21 1.305 1.175 -14.991 1.00 0.00 C ATOM 237 O SER A 21 0.934 0.199 -14.340 1.00 0.00 O ATOM 238 CB SER A 21 2.798 3.071 -14.333 1.00 0.00 C ATOM 239 OG SER A 21 3.690 2.053 -13.913 1.00 0.00 O ATOM 0 H SER A 21 1.501 2.504 -12.268 1.00 0.00 H new ATOM 0 HA SER A 21 0.749 3.240 -14.961 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.082 3.420 -15.326 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.874 3.925 -13.661 1.00 0.00 H new ATOM 0 HG SER A 21 4.606 2.403 -13.906 1.00 0.00 H new ATOM 245 N GLN A 22 1.680 1.097 -16.263 1.00 0.00 N ATOM 246 CA GLN A 22 1.677 -0.170 -16.984 1.00 0.00 C ATOM 247 C GLN A 22 2.747 -1.110 -16.438 1.00 0.00 C ATOM 248 O GLN A 22 2.776 -2.295 -16.771 1.00 0.00 O ATOM 249 CB GLN A 22 1.904 0.068 -18.478 1.00 0.00 C ATOM 250 CG GLN A 22 1.489 -1.106 -19.351 1.00 0.00 C ATOM 251 CD GLN A 22 2.550 -1.481 -20.366 1.00 0.00 C ATOM 252 OE1 GLN A 22 3.268 -2.467 -20.196 1.00 0.00 O ATOM 253 NE2 GLN A 22 2.655 -0.695 -21.432 1.00 0.00 N ATOM 0 H GLN A 22 1.990 1.896 -16.816 1.00 0.00 H new ATOM 0 HA GLN A 22 0.702 -0.637 -16.842 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.347 0.953 -18.785 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.960 0.281 -18.647 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.276 -1.967 -18.718 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.564 -0.858 -19.872 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.040 0.112 -21.533 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.351 -0.899 -22.149 1.00 0.00 H new ATOM 262 N TYR A 23 3.626 -0.573 -15.599 1.00 0.00 N ATOM 263 CA TYR A 23 4.701 -1.363 -15.009 1.00 0.00 C ATOM 264 C TYR A 23 4.423 -1.646 -13.536 1.00 0.00 C ATOM 265 O TYR A 23 5.296 -2.116 -12.807 1.00 0.00 O ATOM 266 CB TYR A 23 6.037 -0.634 -15.156 1.00 0.00 C ATOM 267 CG TYR A 23 6.566 -0.618 -16.573 1.00 0.00 C ATOM 268 CD1 TYR A 23 6.913 -1.798 -17.219 1.00 0.00 C ATOM 269 CD2 TYR A 23 6.719 0.577 -17.265 1.00 0.00 C ATOM 270 CE1 TYR A 23 7.397 -1.788 -18.513 1.00 0.00 C ATOM 271 CE2 TYR A 23 7.200 0.597 -18.559 1.00 0.00 C ATOM 272 CZ TYR A 23 7.538 -0.589 -19.179 1.00 0.00 C ATOM 273 OH TYR A 23 8.019 -0.574 -20.468 1.00 0.00 O ATOM 0 H TYR A 23 3.615 0.406 -15.312 1.00 0.00 H new ATOM 0 HA TYR A 23 4.753 -2.314 -15.540 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.921 0.393 -14.809 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.773 -1.109 -14.508 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.803 -2.739 -16.701 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.457 1.507 -16.782 1.00 0.00 H new ATOM 0 HE1 TYR A 23 7.663 -2.714 -19.000 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.311 1.535 -19.083 1.00 0.00 H new ATOM 0 HH TYR A 23 8.056 0.350 -20.793 1.00 0.00 H new ATOM 283 N GLY A 24 3.198 -1.358 -13.105 1.00 0.00 N ATOM 284 CA GLY A 24 2.825 -1.589 -11.722 1.00 0.00 C ATOM 285 C GLY A 24 3.454 -0.585 -10.777 1.00 0.00 C ATOM 286 O GLY A 24 3.481 -0.796 -9.564 1.00 0.00 O ATOM 0 H GLY A 24 2.458 -0.969 -13.689 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.740 -1.541 -11.629 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.126 -2.595 -11.431 1.00 0.00 H new ATOM 290 N TYR A 25 3.964 0.509 -11.332 1.00 0.00 N ATOM 291 CA TYR A 25 4.600 1.548 -10.530 1.00 0.00 C ATOM 292 C TYR A 25 3.727 2.798 -10.466 1.00 0.00 C ATOM 293 O TYR A 25 3.240 3.282 -11.488 1.00 0.00 O ATOM 294 CB TYR A 25 5.972 1.898 -11.108 1.00 0.00 C ATOM 295 CG TYR A 25 6.880 0.702 -11.280 1.00 0.00 C ATOM 296 CD1 TYR A 25 7.008 -0.248 -10.275 1.00 0.00 C ATOM 297 CD2 TYR A 25 7.612 0.523 -12.448 1.00 0.00 C ATOM 298 CE1 TYR A 25 7.837 -1.343 -10.427 1.00 0.00 C ATOM 299 CE2 TYR A 25 8.442 -0.569 -12.610 1.00 0.00 C ATOM 300 CZ TYR A 25 8.552 -1.499 -11.597 1.00 0.00 C ATOM 301 OH TYR A 25 9.379 -2.587 -11.754 1.00 0.00 O ATOM 0 H TYR A 25 3.949 0.699 -12.334 1.00 0.00 H new ATOM 0 HA TYR A 25 4.727 1.164 -9.518 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.837 2.383 -12.075 1.00 0.00 H new ATOM 0 HB3 TYR A 25 6.458 2.622 -10.454 1.00 0.00 H new ATOM 0 HD1 TYR A 25 6.450 -0.129 -9.358 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.530 1.250 -13.242 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.925 -2.072 -9.635 1.00 0.00 H new ATOM 0 HE2 TYR A 25 9.002 -0.694 -13.525 1.00 0.00 H new ATOM 0 HH TYR A 25 9.808 -2.547 -12.634 1.00 0.00 H new ATOM 311 N CYS A 26 3.536 3.316 -9.258 1.00 0.00 N ATOM 312 CA CYS A 26 2.723 4.510 -9.058 1.00 0.00 C ATOM 313 C CYS A 26 3.403 5.738 -9.657 1.00 0.00 C ATOM 314 O CYS A 26 4.591 5.971 -9.439 1.00 0.00 O ATOM 315 CB CYS A 26 2.466 4.733 -7.566 1.00 0.00 C ATOM 316 SG CYS A 26 1.237 3.598 -6.845 1.00 0.00 S ATOM 0 H CYS A 26 3.933 2.928 -8.402 1.00 0.00 H new ATOM 0 HA CYS A 26 1.770 4.360 -9.566 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.406 4.624 -7.026 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.130 5.759 -7.416 1.00 0.00 H new ATOM 0 HG CYS A 26 1.778 2.429 -6.667 1.00 0.00 H new ATOM 321 N GLY A 27 2.639 6.519 -10.415 1.00 0.00 N ATOM 322 CA GLY A 27 3.184 7.713 -11.034 1.00 0.00 C ATOM 323 C GLY A 27 2.124 8.763 -11.303 1.00 0.00 C ATOM 324 O GLY A 27 0.929 8.469 -11.273 1.00 0.00 O ATOM 0 H GLY A 27 1.653 6.346 -10.611 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.953 8.135 -10.387 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.670 7.443 -11.972 1.00 0.00 H new ATOM 328 N SER A 28 2.561 9.990 -11.566 1.00 0.00 N ATOM 329 CA SER A 28 1.640 11.088 -11.836 1.00 0.00 C ATOM 330 C SER A 28 1.616 11.424 -13.324 1.00 0.00 C ATOM 331 O SER A 28 2.591 11.195 -14.039 1.00 0.00 O ATOM 332 CB SER A 28 2.038 12.325 -11.029 1.00 0.00 C ATOM 333 OG SER A 28 3.435 12.355 -10.797 1.00 0.00 O ATOM 0 H SER A 28 3.547 10.249 -11.598 1.00 0.00 H new ATOM 0 HA SER A 28 0.640 10.773 -11.536 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.736 13.225 -11.564 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.508 12.328 -10.077 1.00 0.00 H new ATOM 0 HG SER A 28 3.664 13.156 -10.281 1.00 0.00 H new ATOM 339 N GLY A 29 0.494 11.968 -13.784 1.00 0.00 N ATOM 340 CA GLY A 29 0.362 12.326 -15.184 1.00 0.00 C ATOM 341 C GLY A 29 -0.693 11.503 -15.897 1.00 0.00 C ATOM 342 O GLY A 29 -1.163 10.516 -15.333 1.00 0.00 O ATOM 0 H GLY A 29 -0.327 12.167 -13.212 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.108 13.383 -15.263 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.322 12.191 -15.682 1.00 0.00 H new ATOM 346 N PRO A 30 -1.052 11.927 -17.138 1.00 0.00 N ATOM 347 CA PRO A 30 -2.055 11.214 -17.910 1.00 0.00 C ATOM 348 C PRO A 30 -1.486 9.913 -18.481 1.00 0.00 C ATOM 349 O PRO A 30 -2.211 9.004 -18.885 1.00 0.00 O ATOM 350 CB PRO A 30 -2.493 12.194 -18.987 1.00 0.00 C ATOM 351 CG PRO A 30 -1.396 13.242 -19.066 1.00 0.00 C ATOM 352 CD PRO A 30 -0.516 13.091 -17.836 1.00 0.00 C ATOM 0 HA PRO A 30 -2.906 10.900 -17.305 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.622 11.690 -19.945 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -3.451 12.649 -18.735 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.808 13.111 -19.974 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.826 14.243 -19.107 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.528 12.941 -18.112 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -0.556 13.982 -17.209 1.00 0.00 H new ATOM 360 N LYS A 31 -0.159 9.845 -18.507 1.00 0.00 N ATOM 361 CA LYS A 31 0.537 8.672 -19.020 1.00 0.00 C ATOM 362 C LYS A 31 0.510 7.535 -18.003 1.00 0.00 C ATOM 363 O LYS A 31 0.885 6.404 -18.312 1.00 0.00 O ATOM 364 CB LYS A 31 1.985 9.024 -19.368 1.00 0.00 C ATOM 365 CG LYS A 31 2.603 8.102 -20.405 1.00 0.00 C ATOM 366 CD LYS A 31 4.121 8.103 -20.318 1.00 0.00 C ATOM 367 CE LYS A 31 4.647 6.794 -19.750 1.00 0.00 C ATOM 368 NZ LYS A 31 5.956 6.415 -20.351 1.00 0.00 N ATOM 0 H LYS A 31 0.456 10.590 -18.178 1.00 0.00 H new ATOM 0 HA LYS A 31 0.023 8.342 -19.922 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.022 10.049 -19.737 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.587 8.990 -18.460 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.230 7.088 -20.260 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.295 8.416 -21.402 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.543 8.266 -21.309 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.450 8.931 -19.691 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.756 6.885 -18.669 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.921 6.002 -19.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.281 5.518 -19.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.847 6.303 -21.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.656 7.159 -20.156 1.00 0.00 H new ATOM 382 N TYR A 32 0.063 7.842 -16.791 1.00 0.00 N ATOM 383 CA TYR A 32 -0.012 6.846 -15.729 1.00 0.00 C ATOM 384 C TYR A 32 -1.446 6.685 -15.234 1.00 0.00 C ATOM 385 O TYR A 32 -1.855 5.599 -14.823 1.00 0.00 O ATOM 386 CB TYR A 32 0.899 7.241 -14.565 1.00 0.00 C ATOM 387 CG TYR A 32 2.373 7.109 -14.879 1.00 0.00 C ATOM 388 CD1 TYR A 32 2.858 6.010 -15.578 1.00 0.00 C ATOM 389 CD2 TYR A 32 3.279 8.081 -14.475 1.00 0.00 C ATOM 390 CE1 TYR A 32 4.203 5.884 -15.866 1.00 0.00 C ATOM 391 CE2 TYR A 32 4.626 7.964 -14.760 1.00 0.00 C ATOM 392 CZ TYR A 32 5.083 6.864 -15.455 1.00 0.00 C ATOM 393 OH TYR A 32 6.424 6.744 -15.740 1.00 0.00 O ATOM 0 H TYR A 32 -0.253 8.773 -16.519 1.00 0.00 H new ATOM 0 HA TYR A 32 0.323 5.892 -16.136 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.687 8.272 -14.282 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.663 6.619 -13.702 1.00 0.00 H new ATOM 0 HD1 TYR A 32 2.172 5.241 -15.901 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.925 8.943 -13.929 1.00 0.00 H new ATOM 0 HE1 TYR A 32 4.564 5.023 -16.410 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.317 8.730 -14.440 1.00 0.00 H new ATOM 0 HH TYR A 32 6.905 7.519 -15.382 1.00 0.00 H new ATOM 403 N CYS A 33 -2.206 7.774 -15.276 1.00 0.00 N ATOM 404 CA CYS A 33 -3.595 7.756 -14.833 1.00 0.00 C ATOM 405 C CYS A 33 -4.524 7.350 -15.973 1.00 0.00 C ATOM 406 O CYS A 33 -5.491 6.617 -15.768 1.00 0.00 O ATOM 407 CB CYS A 33 -3.998 9.131 -14.297 1.00 0.00 C ATOM 408 SG CYS A 33 -3.413 9.471 -12.605 1.00 0.00 S ATOM 0 H CYS A 33 -1.883 8.681 -15.613 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.687 7.020 -14.034 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.608 9.898 -14.966 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.085 9.213 -14.317 1.00 0.00 H new