USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 241 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 Set 1.1: A 24 SER OG : rot 180:sc= 0.0302 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -136:sc= 0.0211 (180deg=-0.0101) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.504 K(o=-0.5,f=-2.3) 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 23 ASN : amide:sc= -0.663 K(o=-0.66,f=-2.7!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 12.751 5.680 3.911 1.00 0.00 N ATOM 2 CA GLU A 1 11.498 5.582 4.718 1.00 0.00 C ATOM 3 C GLU A 1 10.287 5.361 3.801 1.00 0.00 C ATOM 4 O GLU A 1 10.251 5.833 2.679 1.00 0.00 O ATOM 5 CB GLU A 1 11.384 6.925 5.447 1.00 0.00 C ATOM 6 CG GLU A 1 10.573 6.741 6.732 1.00 0.00 C ATOM 7 CD GLU A 1 10.929 7.850 7.726 1.00 0.00 C ATOM 8 OE1 GLU A 1 11.850 7.651 8.501 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.273 8.879 7.696 1.00 0.00 O ATOM 0 H1 GLU A 1 13.562 5.829 4.545 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.888 4.799 3.375 1.00 0.00 H new ATOM 0 H3 GLU A 1 12.677 6.480 3.250 1.00 0.00 H new ATOM 0 HA GLU A 1 11.524 4.743 5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 1 12.377 7.308 5.683 1.00 0.00 H new ATOM 0 HB3 GLU A 1 10.903 7.661 4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 1 9.507 6.768 6.508 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.782 5.765 7.170 1.00 0.00 H new ATOM 18 N CYS A 2 9.295 4.645 4.273 1.00 0.00 N ATOM 19 CA CYS A 2 8.081 4.385 3.435 1.00 0.00 C ATOM 20 C CYS A 2 6.846 4.168 4.324 1.00 0.00 C ATOM 21 O CYS A 2 6.921 4.246 5.537 1.00 0.00 O ATOM 22 CB CYS A 2 8.406 3.119 2.633 1.00 0.00 C ATOM 23 SG CYS A 2 9.186 1.886 3.708 1.00 0.00 S ATOM 0 H CYS A 2 9.273 4.229 5.204 1.00 0.00 H new ATOM 0 HA CYS A 2 7.849 5.227 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.494 2.710 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.071 3.364 1.805 1.00 0.00 H new ATOM 28 N LYS A 3 5.708 3.904 3.726 1.00 0.00 N ATOM 29 CA LYS A 3 4.462 3.691 4.531 1.00 0.00 C ATOM 30 C LYS A 3 4.425 2.270 5.104 1.00 0.00 C ATOM 31 O LYS A 3 4.760 1.312 4.434 1.00 0.00 O ATOM 32 CB LYS A 3 3.301 3.904 3.552 1.00 0.00 C ATOM 33 CG LYS A 3 3.193 5.388 3.187 1.00 0.00 C ATOM 34 CD LYS A 3 2.634 6.176 4.377 1.00 0.00 C ATOM 35 CE LYS A 3 3.679 7.189 4.861 1.00 0.00 C ATOM 36 NZ LYS A 3 3.176 8.517 4.405 1.00 0.00 N ATOM 0 H LYS A 3 5.588 3.827 2.716 1.00 0.00 H new ATOM 0 HA LYS A 3 4.409 4.374 5.379 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.459 3.310 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.368 3.562 4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.173 5.776 2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.544 5.512 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.719 6.693 4.086 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.372 5.494 5.186 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.784 7.159 5.946 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.661 6.974 4.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.841 9.260 4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.093 8.519 3.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.243 8.699 4.828 1.00 0.00 H new ATOM 50 N GLY A 4 4.014 2.133 6.341 1.00 0.00 N ATOM 51 CA GLY A 4 3.946 0.779 6.972 1.00 0.00 C ATOM 52 C GLY A 4 2.671 0.057 6.519 1.00 0.00 C ATOM 53 O GLY A 4 1.895 0.577 5.740 1.00 0.00 O ATOM 0 H GLY A 4 3.722 2.903 6.942 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.823 0.195 6.695 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.955 0.873 8.058 1.00 0.00 H new ATOM 57 N PHE A 5 2.452 -1.140 7.004 1.00 0.00 N ATOM 58 CA PHE A 5 1.229 -1.907 6.606 1.00 0.00 C ATOM 59 C PHE A 5 -0.006 -1.361 7.338 1.00 0.00 C ATOM 60 O PHE A 5 0.065 -0.969 8.488 1.00 0.00 O ATOM 61 CB PHE A 5 1.518 -3.355 7.021 1.00 0.00 C ATOM 62 CG PHE A 5 0.284 -4.206 6.823 1.00 0.00 C ATOM 63 CD1 PHE A 5 -0.005 -4.743 5.562 1.00 0.00 C ATOM 64 CD2 PHE A 5 -0.570 -4.459 7.903 1.00 0.00 C ATOM 65 CE1 PHE A 5 -1.148 -5.531 5.383 1.00 0.00 C ATOM 66 CE2 PHE A 5 -1.712 -5.247 7.724 1.00 0.00 C ATOM 67 CZ PHE A 5 -2.001 -5.783 6.464 1.00 0.00 C ATOM 0 H PHE A 5 3.068 -1.621 7.660 1.00 0.00 H new ATOM 0 HA PHE A 5 1.017 -1.827 5.540 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.343 -3.753 6.431 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.829 -3.388 8.065 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.654 -4.549 4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.347 -4.045 8.875 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.372 -5.945 4.411 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.370 -5.442 8.558 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.883 -6.391 6.326 1.00 0.00 H new ATOM 77 N GLY A 6 -1.136 -1.332 6.672 1.00 0.00 N ATOM 78 CA GLY A 6 -2.380 -0.811 7.315 1.00 0.00 C ATOM 79 C GLY A 6 -2.361 0.723 7.316 1.00 0.00 C ATOM 80 O GLY A 6 -2.872 1.354 8.222 1.00 0.00 O ATOM 0 H GLY A 6 -1.249 -1.648 5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.257 -1.173 6.778 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.456 -1.184 8.337 1.00 0.00 H new ATOM 84 N LYS A 7 -1.779 1.322 6.305 1.00 0.00 N ATOM 85 CA LYS A 7 -1.724 2.814 6.232 1.00 0.00 C ATOM 86 C LYS A 7 -2.480 3.300 4.993 1.00 0.00 C ATOM 87 O LYS A 7 -2.277 2.804 3.901 1.00 0.00 O ATOM 88 CB LYS A 7 -0.234 3.156 6.129 1.00 0.00 C ATOM 89 CG LYS A 7 0.230 3.844 7.418 1.00 0.00 C ATOM 90 CD LYS A 7 -0.032 2.926 8.616 1.00 0.00 C ATOM 91 CE LYS A 7 0.942 3.265 9.750 1.00 0.00 C ATOM 92 NZ LYS A 7 2.123 2.381 9.530 1.00 0.00 N ATOM 0 H LYS A 7 -1.338 0.838 5.523 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.185 3.292 7.096 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.346 2.249 5.961 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.059 3.809 5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.292 4.080 7.354 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.299 4.788 7.548 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.060 3.044 8.959 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.087 1.884 8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.227 4.317 9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.490 3.082 10.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.832 2.558 10.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.824 1.386 9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.538 2.582 8.598 1.00 0.00 H new ATOM 106 N SER A 8 -3.354 4.260 5.160 1.00 0.00 N ATOM 107 CA SER A 8 -4.142 4.782 3.998 1.00 0.00 C ATOM 108 C SER A 8 -3.211 5.281 2.885 1.00 0.00 C ATOM 109 O SER A 8 -2.399 6.165 3.089 1.00 0.00 O ATOM 110 CB SER A 8 -4.973 5.935 4.562 1.00 0.00 C ATOM 111 OG SER A 8 -5.985 6.287 3.627 1.00 0.00 O ATOM 0 H SER A 8 -3.558 4.707 6.054 1.00 0.00 H new ATOM 0 HA SER A 8 -4.767 4.007 3.554 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.424 5.643 5.511 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.334 6.794 4.764 1.00 0.00 H new ATOM 0 HG SER A 8 -6.520 7.025 3.987 1.00 0.00 H new ATOM 117 N CYS A 9 -3.330 4.716 1.708 1.00 0.00 N ATOM 118 CA CYS A 9 -2.464 5.145 0.566 1.00 0.00 C ATOM 119 C CYS A 9 -3.226 4.999 -0.758 1.00 0.00 C ATOM 120 O CYS A 9 -4.197 4.269 -0.848 1.00 0.00 O ATOM 121 CB CYS A 9 -1.252 4.207 0.603 1.00 0.00 C ATOM 122 SG CYS A 9 -1.765 2.520 0.192 1.00 0.00 S ATOM 0 H CYS A 9 -3.993 3.973 1.489 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.164 6.190 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.495 4.548 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.796 4.227 1.593 1.00 0.00 H new ATOM 127 N VAL A 10 -2.793 5.689 -1.784 1.00 0.00 N ATOM 128 CA VAL A 10 -3.491 5.594 -3.103 1.00 0.00 C ATOM 129 C VAL A 10 -2.791 4.559 -3.997 1.00 0.00 C ATOM 130 O VAL A 10 -1.599 4.647 -4.226 1.00 0.00 O ATOM 131 CB VAL A 10 -3.392 6.998 -3.716 1.00 0.00 C ATOM 132 CG1 VAL A 10 -4.047 7.006 -5.101 1.00 0.00 C ATOM 133 CG2 VAL A 10 -4.110 8.004 -2.811 1.00 0.00 C ATOM 0 H VAL A 10 -1.987 6.314 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.528 5.274 -2.999 1.00 0.00 H new ATOM 0 HB VAL A 10 -2.342 7.274 -3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.974 8.004 -5.532 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.537 6.293 -5.749 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -5.096 6.726 -5.009 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -4.039 9.001 -3.247 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.159 7.723 -2.715 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.643 8.005 -1.826 1.00 0.00 H new ATOM 143 N PRO A 11 -3.562 3.609 -4.479 1.00 0.00 N ATOM 144 CA PRO A 11 -3.008 2.549 -5.362 1.00 0.00 C ATOM 145 C PRO A 11 -2.688 3.118 -6.752 1.00 0.00 C ATOM 146 O PRO A 11 -3.301 4.070 -7.200 1.00 0.00 O ATOM 147 CB PRO A 11 -4.131 1.518 -5.436 1.00 0.00 C ATOM 148 CG PRO A 11 -5.382 2.285 -5.150 1.00 0.00 C ATOM 149 CD PRO A 11 -5.003 3.432 -4.249 1.00 0.00 C ATOM 0 HA PRO A 11 -2.075 2.126 -4.989 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.172 1.049 -6.419 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.982 0.720 -4.708 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.828 2.652 -6.074 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.124 1.647 -4.670 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.560 4.335 -4.498 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.215 3.205 -3.204 1.00 0.00 H new ATOM 157 N GLY A 12 -1.727 2.542 -7.429 1.00 0.00 N ATOM 158 CA GLY A 12 -1.351 3.040 -8.786 1.00 0.00 C ATOM 159 C GLY A 12 0.175 3.099 -8.895 1.00 0.00 C ATOM 160 O GLY A 12 0.777 2.373 -9.663 1.00 0.00 O ATOM 0 H GLY A 12 -1.184 1.744 -7.098 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.757 2.381 -9.554 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.778 4.028 -8.955 1.00 0.00 H new ATOM 164 N LYS A 13 0.802 3.953 -8.123 1.00 0.00 N ATOM 165 CA LYS A 13 2.295 4.057 -8.168 1.00 0.00 C ATOM 166 C LYS A 13 2.928 3.330 -6.967 1.00 0.00 C ATOM 167 O LYS A 13 4.117 3.441 -6.732 1.00 0.00 O ATOM 168 CB LYS A 13 2.593 5.559 -8.105 1.00 0.00 C ATOM 169 CG LYS A 13 2.995 6.062 -9.495 1.00 0.00 C ATOM 170 CD LYS A 13 2.124 7.260 -9.882 1.00 0.00 C ATOM 171 CE LYS A 13 2.821 8.558 -9.464 1.00 0.00 C ATOM 172 NZ LYS A 13 1.793 9.624 -9.634 1.00 0.00 N ATOM 0 H LYS A 13 0.345 4.583 -7.464 1.00 0.00 H new ATOM 0 HA LYS A 13 2.708 3.595 -9.065 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.715 6.100 -7.751 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.394 5.751 -7.392 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.047 6.348 -9.499 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.880 5.264 -10.229 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.946 7.261 -10.957 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.150 7.186 -9.398 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.167 8.505 -8.432 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.696 8.752 -10.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.199 10.543 -9.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.488 9.657 -10.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.974 9.417 -9.027 1.00 0.00 H new ATOM 186 N ASN A 14 2.143 2.585 -6.212 1.00 0.00 N ATOM 187 CA ASN A 14 2.683 1.841 -5.028 1.00 0.00 C ATOM 188 C ASN A 14 3.385 2.799 -4.052 1.00 0.00 C ATOM 189 O ASN A 14 4.596 2.924 -4.047 1.00 0.00 O ATOM 190 CB ASN A 14 3.671 0.817 -5.608 1.00 0.00 C ATOM 191 CG ASN A 14 3.081 -0.591 -5.487 1.00 0.00 C ATOM 192 OD1 ASN A 14 3.610 -1.423 -4.778 1.00 0.00 O ATOM 193 ND2 ASN A 14 2.001 -0.896 -6.157 1.00 0.00 N ATOM 0 H ASN A 14 1.143 2.463 -6.371 1.00 0.00 H new ATOM 0 HA ASN A 14 1.891 1.356 -4.458 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.877 1.047 -6.653 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.621 0.871 -5.076 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.603 -1.832 -6.084 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.556 -0.198 -6.753 1.00 0.00 H new ATOM 200 N GLU A 15 2.626 3.471 -3.221 1.00 0.00 N ATOM 201 CA GLU A 15 3.235 4.417 -2.235 1.00 0.00 C ATOM 202 C GLU A 15 3.420 3.714 -0.882 1.00 0.00 C ATOM 203 O GLU A 15 2.876 4.127 0.127 1.00 0.00 O ATOM 204 CB GLU A 15 2.236 5.574 -2.117 1.00 0.00 C ATOM 205 CG GLU A 15 2.274 6.419 -3.394 1.00 0.00 C ATOM 206 CD GLU A 15 1.126 7.431 -3.371 1.00 0.00 C ATOM 207 OE1 GLU A 15 0.039 7.074 -3.793 1.00 0.00 O ATOM 208 OE2 GLU A 15 1.354 8.547 -2.932 1.00 0.00 O ATOM 0 H GLU A 15 1.609 3.405 -3.183 1.00 0.00 H new ATOM 0 HA GLU A 15 4.218 4.768 -2.548 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.231 5.185 -1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.480 6.192 -1.253 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.229 6.938 -3.471 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.189 5.777 -4.270 1.00 0.00 H new ATOM 215 N CYS A 16 4.183 2.647 -0.860 1.00 0.00 N ATOM 216 CA CYS A 16 4.410 1.900 0.415 1.00 0.00 C ATOM 217 C CYS A 16 5.822 1.299 0.438 1.00 0.00 C ATOM 218 O CYS A 16 6.568 1.414 -0.517 1.00 0.00 O ATOM 219 CB CYS A 16 3.357 0.788 0.409 1.00 0.00 C ATOM 220 SG CYS A 16 3.015 0.268 2.108 1.00 0.00 S ATOM 0 H CYS A 16 4.660 2.261 -1.675 1.00 0.00 H new ATOM 0 HA CYS A 16 4.326 2.543 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.442 1.142 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.712 -0.060 -0.177 1.00 0.00 H new ATOM 225 N CYS A 17 6.189 0.656 1.521 1.00 0.00 N ATOM 226 CA CYS A 17 7.552 0.038 1.610 1.00 0.00 C ATOM 227 C CYS A 17 7.725 -1.031 0.521 1.00 0.00 C ATOM 228 O CYS A 17 6.765 -1.624 0.062 1.00 0.00 O ATOM 229 CB CYS A 17 7.618 -0.604 3.000 1.00 0.00 C ATOM 230 SG CYS A 17 7.664 0.685 4.270 1.00 0.00 S ATOM 0 H CYS A 17 5.604 0.532 2.347 1.00 0.00 H new ATOM 0 HA CYS A 17 8.342 0.775 1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.753 -1.248 3.154 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.503 -1.235 3.077 1.00 0.00 H new ATOM 235 N SER A 18 8.946 -1.276 0.107 1.00 0.00 N ATOM 236 CA SER A 18 9.198 -2.303 -0.955 1.00 0.00 C ATOM 237 C SER A 18 8.683 -3.677 -0.507 1.00 0.00 C ATOM 238 O SER A 18 8.908 -4.100 0.612 1.00 0.00 O ATOM 239 CB SER A 18 10.718 -2.331 -1.132 1.00 0.00 C ATOM 240 OG SER A 18 11.122 -1.204 -1.898 1.00 0.00 O ATOM 0 H SER A 18 9.781 -0.808 0.460 1.00 0.00 H new ATOM 0 HA SER A 18 8.684 -2.063 -1.885 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.209 -2.319 -0.159 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.021 -3.252 -1.631 1.00 0.00 H new ATOM 0 HG SER A 18 12.095 -1.218 -2.012 1.00 0.00 H new ATOM 246 N GLY A 19 7.986 -4.370 -1.375 1.00 0.00 N ATOM 247 CA GLY A 19 7.443 -5.714 -1.009 1.00 0.00 C ATOM 248 C GLY A 19 5.926 -5.620 -0.806 1.00 0.00 C ATOM 249 O GLY A 19 5.198 -6.552 -1.094 1.00 0.00 O ATOM 0 H GLY A 19 7.770 -4.061 -2.323 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.671 -6.435 -1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.920 -6.074 -0.097 1.00 0.00 H new ATOM 253 N TYR A 20 5.445 -4.503 -0.312 1.00 0.00 N ATOM 254 CA TYR A 20 3.973 -4.343 -0.089 1.00 0.00 C ATOM 255 C TYR A 20 3.397 -3.350 -1.106 1.00 0.00 C ATOM 256 O TYR A 20 4.037 -2.379 -1.466 1.00 0.00 O ATOM 257 CB TYR A 20 3.823 -3.790 1.338 1.00 0.00 C ATOM 258 CG TYR A 20 4.763 -4.505 2.288 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.764 -5.905 2.361 1.00 0.00 C ATOM 260 CD2 TYR A 20 5.636 -3.763 3.091 1.00 0.00 C ATOM 261 CE1 TYR A 20 5.638 -6.558 3.237 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.509 -4.417 3.967 1.00 0.00 C ATOM 263 CZ TYR A 20 6.511 -5.815 4.040 1.00 0.00 C ATOM 264 OH TYR A 20 7.373 -6.460 4.902 1.00 0.00 O ATOM 0 H TYR A 20 6.010 -3.694 -0.053 1.00 0.00 H new ATOM 0 HA TYR A 20 3.439 -5.286 -0.210 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.035 -2.721 1.344 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.794 -3.913 1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.091 -6.479 1.742 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.636 -2.684 3.035 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.639 -7.637 3.294 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.182 -3.843 4.587 1.00 0.00 H new ATOM 0 HH TYR A 20 7.910 -5.797 5.384 1.00 0.00 H new ATOM 274 N ALA A 21 2.195 -3.587 -1.571 1.00 0.00 N ATOM 275 CA ALA A 21 1.575 -2.659 -2.567 1.00 0.00 C ATOM 276 C ALA A 21 0.214 -2.163 -2.063 1.00 0.00 C ATOM 277 O ALA A 21 -0.456 -2.831 -1.296 1.00 0.00 O ATOM 278 CB ALA A 21 1.404 -3.498 -3.835 1.00 0.00 C ATOM 0 H ALA A 21 1.616 -4.383 -1.304 1.00 0.00 H new ATOM 0 HA ALA A 21 2.187 -1.774 -2.740 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.953 -2.887 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.378 -3.855 -4.169 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.759 -4.350 -3.623 1.00 0.00 H new ATOM 284 N CYS A 22 -0.200 -0.996 -2.495 1.00 0.00 N ATOM 285 CA CYS A 22 -1.521 -0.452 -2.051 1.00 0.00 C ATOM 286 C CYS A 22 -2.656 -1.176 -2.784 1.00 0.00 C ATOM 287 O CYS A 22 -2.648 -1.289 -3.996 1.00 0.00 O ATOM 288 CB CYS A 22 -1.497 1.032 -2.426 1.00 0.00 C ATOM 289 SG CYS A 22 -0.469 1.940 -1.244 1.00 0.00 S ATOM 0 H CYS A 22 0.320 -0.397 -3.136 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.687 -0.592 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.105 1.156 -3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.510 1.434 -2.426 1.00 0.00 H new ATOM 294 N ASN A 23 -3.627 -1.673 -2.058 1.00 0.00 N ATOM 295 CA ASN A 23 -4.761 -2.399 -2.711 1.00 0.00 C ATOM 296 C ASN A 23 -6.063 -1.598 -2.592 1.00 0.00 C ATOM 297 O ASN A 23 -6.154 -0.644 -1.841 1.00 0.00 O ATOM 298 CB ASN A 23 -4.873 -3.724 -1.952 1.00 0.00 C ATOM 299 CG ASN A 23 -3.813 -4.700 -2.472 1.00 0.00 C ATOM 300 OD1 ASN A 23 -2.743 -4.811 -1.906 1.00 0.00 O ATOM 301 ND2 ASN A 23 -4.063 -5.414 -3.536 1.00 0.00 N ATOM 0 H ASN A 23 -3.684 -1.608 -1.042 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.587 -2.549 -3.777 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.736 -3.556 -0.884 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.869 -4.148 -2.083 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.361 -6.063 -3.891 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.960 -5.322 -4.012 1.00 0.00 H new ATOM 308 N SER A 24 -7.072 -1.987 -3.334 1.00 0.00 N ATOM 309 CA SER A 24 -8.381 -1.261 -3.279 1.00 0.00 C ATOM 310 C SER A 24 -9.302 -1.866 -2.206 1.00 0.00 C ATOM 311 O SER A 24 -10.298 -1.271 -1.840 1.00 0.00 O ATOM 312 CB SER A 24 -8.992 -1.439 -4.671 1.00 0.00 C ATOM 313 OG SER A 24 -9.171 -0.163 -5.272 1.00 0.00 O ATOM 0 H SER A 24 -7.046 -2.778 -3.977 1.00 0.00 H new ATOM 0 HA SER A 24 -8.250 -0.211 -3.017 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.342 -2.057 -5.290 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.948 -1.957 -4.598 1.00 0.00 H new ATOM 0 HG SER A 24 -9.561 -0.273 -6.164 1.00 0.00 H new ATOM 319 N ARG A 25 -8.980 -3.038 -1.700 1.00 0.00 N ATOM 320 CA ARG A 25 -9.841 -3.675 -0.650 1.00 0.00 C ATOM 321 C ARG A 25 -10.035 -2.717 0.532 1.00 0.00 C ATOM 322 O ARG A 25 -11.148 -2.434 0.934 1.00 0.00 O ATOM 323 CB ARG A 25 -9.076 -4.926 -0.204 1.00 0.00 C ATOM 324 CG ARG A 25 -9.976 -6.154 -0.345 1.00 0.00 C ATOM 325 CD ARG A 25 -9.301 -7.361 0.311 1.00 0.00 C ATOM 326 NE ARG A 25 -10.415 -8.301 0.625 1.00 0.00 N ATOM 327 CZ ARG A 25 -10.587 -8.730 1.848 1.00 0.00 C ATOM 328 NH1 ARG A 25 -11.095 -7.935 2.755 1.00 0.00 N ATOM 329 NH2 ARG A 25 -10.252 -9.954 2.162 1.00 0.00 N ATOM 0 H ARG A 25 -8.158 -3.579 -1.970 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.833 -3.919 -1.029 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.177 -5.050 -0.808 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.752 -4.817 0.831 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.942 -5.965 0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.167 -6.359 -1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.574 -7.820 -0.359 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.763 -7.071 1.213 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.044 -8.610 -0.116 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.357 -6.981 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.229 -8.270 3.709 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.857 -10.572 1.453 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.385 -10.291 3.116 1.00 0.00 H new ATOM 343 N ASP A 26 -8.958 -2.215 1.082 1.00 0.00 N ATOM 344 CA ASP A 26 -9.067 -1.268 2.233 1.00 0.00 C ATOM 345 C ASP A 26 -8.380 0.069 1.901 1.00 0.00 C ATOM 346 O ASP A 26 -8.164 0.890 2.774 1.00 0.00 O ATOM 347 CB ASP A 26 -8.345 -1.971 3.385 1.00 0.00 C ATOM 348 CG ASP A 26 -9.019 -1.614 4.711 1.00 0.00 C ATOM 349 OD1 ASP A 26 -9.947 -2.310 5.087 1.00 0.00 O ATOM 350 OD2 ASP A 26 -8.594 -0.652 5.329 1.00 0.00 O ATOM 0 H ASP A 26 -8.005 -2.421 0.782 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.103 -1.033 2.477 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.365 -3.050 3.235 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.297 -1.672 3.407 1.00 0.00 H new ATOM 355 N LYS A 27 -8.038 0.291 0.646 1.00 0.00 N ATOM 356 CA LYS A 27 -7.363 1.568 0.240 1.00 0.00 C ATOM 357 C LYS A 27 -6.175 1.874 1.166 1.00 0.00 C ATOM 358 O LYS A 27 -5.994 2.994 1.609 1.00 0.00 O ATOM 359 CB LYS A 27 -8.442 2.653 0.355 1.00 0.00 C ATOM 360 CG LYS A 27 -9.453 2.497 -0.787 1.00 0.00 C ATOM 361 CD LYS A 27 -9.266 3.630 -1.802 1.00 0.00 C ATOM 362 CE LYS A 27 -8.174 3.248 -2.807 1.00 0.00 C ATOM 363 NZ LYS A 27 -8.876 2.486 -3.880 1.00 0.00 N ATOM 0 H LYS A 27 -8.201 -0.366 -0.117 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.958 1.509 -0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.949 2.575 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.984 3.641 0.316 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.318 1.532 -1.276 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -10.468 2.514 -0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.203 3.822 -2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.994 4.551 -1.287 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.683 4.134 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.400 2.642 -2.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.318 1.645 -4.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.813 2.191 -3.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.987 3.090 -4.719 1.00 0.00 H new ATOM 377 N TRP A 28 -5.362 0.886 1.459 1.00 0.00 N ATOM 378 CA TRP A 28 -4.187 1.122 2.354 1.00 0.00 C ATOM 379 C TRP A 28 -3.006 0.222 1.961 1.00 0.00 C ATOM 380 O TRP A 28 -3.017 -0.417 0.924 1.00 0.00 O ATOM 381 CB TRP A 28 -4.689 0.820 3.782 1.00 0.00 C ATOM 382 CG TRP A 28 -4.967 -0.648 3.994 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.858 -1.628 3.061 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.405 -1.307 5.219 1.00 0.00 C ATOM 385 NE1 TRP A 28 -5.197 -2.837 3.638 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.542 -2.693 4.965 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.693 -0.840 6.514 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -5.951 -3.582 5.959 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -6.104 -1.733 7.517 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.233 -3.101 7.240 1.00 0.00 C ATOM 0 H TRP A 28 -5.462 -0.070 1.118 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.815 2.144 2.277 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.944 1.154 4.505 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.598 1.391 3.973 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.555 -1.486 2.034 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.193 -3.728 3.142 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.597 0.212 6.739 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.049 -4.635 5.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.322 -1.363 8.508 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.550 -3.782 8.016 1.00 0.00 H new ATOM 401 N CYS A 29 -1.985 0.175 2.780 1.00 0.00 N ATOM 402 CA CYS A 29 -0.799 -0.675 2.459 1.00 0.00 C ATOM 403 C CYS A 29 -1.110 -2.148 2.743 1.00 0.00 C ATOM 404 O CYS A 29 -1.586 -2.496 3.809 1.00 0.00 O ATOM 405 CB CYS A 29 0.317 -0.177 3.379 1.00 0.00 C ATOM 406 SG CYS A 29 1.245 1.133 2.546 1.00 0.00 S ATOM 0 H CYS A 29 -1.922 0.690 3.658 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.519 -0.605 1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.106 0.198 4.311 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.983 -1.000 3.639 1.00 0.00 H new ATOM 411 N LYS A 30 -0.846 -3.012 1.795 1.00 0.00 N ATOM 412 CA LYS A 30 -1.124 -4.464 1.999 1.00 0.00 C ATOM 413 C LYS A 30 0.043 -5.305 1.472 1.00 0.00 C ATOM 414 O LYS A 30 0.678 -4.958 0.493 1.00 0.00 O ATOM 415 CB LYS A 30 -2.397 -4.741 1.196 1.00 0.00 C ATOM 416 CG LYS A 30 -3.354 -5.597 2.030 1.00 0.00 C ATOM 417 CD LYS A 30 -3.166 -7.074 1.671 1.00 0.00 C ATOM 418 CE LYS A 30 -3.218 -7.925 2.945 1.00 0.00 C ATOM 419 NZ LYS A 30 -4.669 -8.097 3.243 1.00 0.00 N ATOM 0 H LYS A 30 -0.449 -2.772 0.887 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.246 -4.718 3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.878 -3.802 0.922 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.149 -5.255 0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.164 -5.443 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.385 -5.295 1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.945 -7.392 0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.211 -7.217 1.165 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.730 -8.888 2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.703 -7.432 3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.781 -8.670 4.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.106 -7.165 3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.133 -8.576 2.445 1.00 0.00 H new ATOM 433 N VAL A 31 0.329 -6.410 2.114 1.00 0.00 N ATOM 434 CA VAL A 31 1.457 -7.278 1.654 1.00 0.00 C ATOM 435 C VAL A 31 1.063 -8.019 0.371 1.00 0.00 C ATOM 436 O VAL A 31 -0.019 -8.567 0.268 1.00 0.00 O ATOM 437 CB VAL A 31 1.703 -8.269 2.800 1.00 0.00 C ATOM 438 CG1 VAL A 31 2.825 -9.237 2.412 1.00 0.00 C ATOM 439 CG2 VAL A 31 2.109 -7.505 4.065 1.00 0.00 C ATOM 0 H VAL A 31 -0.170 -6.749 2.937 1.00 0.00 H new ATOM 0 HA VAL A 31 2.353 -6.700 1.425 1.00 0.00 H new ATOM 0 HB VAL A 31 0.788 -8.829 2.991 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.998 -9.939 3.227 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.538 -9.786 1.515 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.739 -8.676 2.217 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.283 -8.211 4.877 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.022 -6.942 3.872 1.00 0.00 H new ATOM 0 HG23 VAL A 31 1.311 -6.818 4.347 1.00 0.00 H new ATOM 449 N LEU A 32 1.937 -8.040 -0.604 1.00 0.00 N ATOM 450 CA LEU A 32 1.623 -8.746 -1.885 1.00 0.00 C ATOM 451 C LEU A 32 1.652 -10.264 -1.673 1.00 0.00 C ATOM 452 O LEU A 32 2.425 -10.774 -0.883 1.00 0.00 O ATOM 453 CB LEU A 32 2.723 -8.320 -2.862 1.00 0.00 C ATOM 454 CG LEU A 32 2.369 -6.962 -3.476 1.00 0.00 C ATOM 455 CD1 LEU A 32 3.653 -6.217 -3.851 1.00 0.00 C ATOM 456 CD2 LEU A 32 1.519 -7.177 -4.732 1.00 0.00 C ATOM 0 H LEU A 32 2.856 -7.598 -0.569 1.00 0.00 H new ATOM 0 HA LEU A 32 0.631 -8.494 -2.259 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.680 -8.257 -2.343 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.835 -9.067 -3.648 1.00 0.00 H new ATOM 0 HG LEU A 32 1.807 -6.372 -2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.399 -5.251 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.259 -6.063 -2.958 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.217 -6.805 -4.575 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.266 -6.211 -5.170 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.081 -7.768 -5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.604 -7.705 -4.466 1.00 0.00 H new ATOM 468 N LEU A 33 0.814 -10.986 -2.373 1.00 0.00 N ATOM 469 CA LEU A 33 0.787 -12.473 -2.216 1.00 0.00 C ATOM 470 C LEU A 33 1.766 -13.129 -3.198 1.00 0.00 C ATOM 471 O LEU A 33 2.388 -14.043 -2.683 1.00 0.00 O ATOM 472 CB LEU A 33 -0.654 -12.889 -2.533 1.00 0.00 C ATOM 473 CG LEU A 33 -1.578 -12.477 -1.382 1.00 0.00 C ATOM 474 CD1 LEU A 33 -2.817 -11.778 -1.946 1.00 0.00 C ATOM 475 CD2 LEU A 33 -2.006 -13.722 -0.599 1.00 0.00 C ATOM 0 H LEU A 33 0.147 -10.610 -3.047 1.00 0.00 H new ATOM 0 HA LEU A 33 1.085 -12.784 -1.215 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.982 -12.420 -3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.706 -13.967 -2.685 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.047 -11.795 -0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.474 -11.485 -1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.513 -10.891 -2.502 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.348 -12.459 -2.611 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.663 -13.429 0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.536 -14.405 -1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.124 -14.219 -0.196 1.00 0.00 H new HETATM 487 N NH2 A 34 2.467 -12.165 -3.759 1.00 0.00 N TER 490 NH2 A 34