USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 7 ASN : amide:sc= -1.5! C(o=-1.5!,f=-4.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.111 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -8.044 3.991 -2.208 1.00 0.00 N ATOM 68 CA PRO A 5 -7.791 4.400 -3.617 1.00 0.00 C ATOM 69 C PRO A 5 -6.338 4.165 -4.043 1.00 0.00 C ATOM 70 O PRO A 5 -5.456 4.006 -3.224 1.00 0.00 O ATOM 71 CB PRO A 5 -8.112 5.894 -3.621 1.00 0.00 C ATOM 72 CG PRO A 5 -7.908 6.363 -2.215 1.00 0.00 C ATOM 73 CD PRO A 5 -8.040 5.143 -1.295 1.00 0.00 C ATOM 0 HA PRO A 5 -8.390 3.820 -4.319 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.460 6.431 -4.310 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.137 6.072 -3.947 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.926 6.822 -2.103 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.646 7.121 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.211 5.087 -0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.957 5.187 -0.707 1.00 0.00 H new ATOM 81 N GLU A 6 -6.086 4.136 -5.324 1.00 0.00 N ATOM 82 CA GLU A 6 -4.704 3.909 -5.812 1.00 0.00 C ATOM 83 C GLU A 6 -3.891 5.200 -5.685 1.00 0.00 C ATOM 84 O GLU A 6 -3.277 5.653 -6.631 1.00 0.00 O ATOM 85 CB GLU A 6 -4.747 3.473 -7.278 1.00 0.00 C ATOM 86 CG GLU A 6 -5.675 4.403 -8.063 1.00 0.00 C ATOM 87 CD GLU A 6 -7.106 3.866 -8.001 1.00 0.00 C ATOM 88 OE1 GLU A 6 -7.696 3.928 -6.936 1.00 0.00 O ATOM 89 OE2 GLU A 6 -7.586 3.400 -9.022 1.00 0.00 O ATOM 0 H GLU A 6 -6.786 4.261 -6.055 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.234 3.129 -5.213 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.744 3.498 -7.705 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.099 2.444 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.635 5.410 -7.648 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.346 4.472 -9.100 1.00 0.00 H new ATOM 96 N ASN A 7 -3.877 5.794 -4.522 1.00 0.00 N ATOM 97 CA ASN A 7 -3.104 7.047 -4.332 1.00 0.00 C ATOM 98 C ASN A 7 -2.862 7.273 -2.840 1.00 0.00 C ATOM 99 O ASN A 7 -3.018 8.364 -2.331 1.00 0.00 O ATOM 100 CB ASN A 7 -3.884 8.228 -4.913 1.00 0.00 C ATOM 101 CG ASN A 7 -3.103 9.516 -4.708 1.00 0.00 C ATOM 102 OD1 ASN A 7 -1.961 9.500 -4.294 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.688 10.640 -4.984 1.00 0.00 N ATOM 0 H ASN A 7 -4.371 5.461 -3.694 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.147 6.964 -4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.065 8.068 -5.976 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.859 8.303 -4.431 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.189 11.520 -4.854 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.647 10.644 -5.331 1.00 0.00 H new ATOM 110 N TYR A 8 -2.483 6.245 -2.140 1.00 0.00 N ATOM 111 CA TYR A 8 -2.230 6.385 -0.679 1.00 0.00 C ATOM 112 C TYR A 8 -1.351 5.223 -0.215 1.00 0.00 C ATOM 113 O TYR A 8 -0.165 5.376 0.004 1.00 0.00 O ATOM 114 CB TYR A 8 -3.566 6.356 0.068 1.00 0.00 C ATOM 115 CG TYR A 8 -3.325 6.059 1.527 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.396 6.815 2.251 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.032 5.027 2.158 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.172 6.539 3.604 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.808 4.751 3.511 1.00 0.00 C ATOM 120 CZ TYR A 8 -2.878 5.508 4.235 1.00 0.00 C ATOM 121 OH TYR A 8 -2.655 5.234 5.569 1.00 0.00 O ATOM 0 H TYR A 8 -2.336 5.309 -2.517 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.724 7.329 -0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.075 7.314 -0.039 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.219 5.598 -0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.852 7.611 1.765 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -4.750 4.445 1.600 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.454 7.122 4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -4.352 3.955 3.997 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.227 4.490 5.850 1.00 0.00 H new ATOM 131 N PHE A 9 -1.921 4.060 -0.083 1.00 0.00 N ATOM 132 CA PHE A 9 -1.121 2.880 0.343 1.00 0.00 C ATOM 133 C PHE A 9 -0.455 2.271 -0.880 1.00 0.00 C ATOM 134 O PHE A 9 -0.245 2.926 -1.881 1.00 0.00 O ATOM 135 CB PHE A 9 -2.040 1.841 0.991 1.00 0.00 C ATOM 136 CG PHE A 9 -2.689 0.994 -0.082 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.156 1.589 -1.263 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.827 -0.387 0.105 1.00 0.00 C ATOM 139 CE1 PHE A 9 -3.757 0.803 -2.254 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.428 -1.172 -0.887 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.893 -0.578 -2.066 1.00 0.00 C ATOM 0 H PHE A 9 -2.910 3.875 -0.252 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.365 3.189 1.065 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.468 1.209 1.670 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.805 2.339 1.587 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.052 2.654 -1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.470 -0.847 1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.116 1.262 -3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.533 -2.237 -0.742 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.356 -1.184 -2.830 1.00 0.00 H new ATOM 151 N SER A 10 -0.132 1.018 -0.813 1.00 0.00 N ATOM 152 CA SER A 10 0.514 0.359 -1.978 1.00 0.00 C ATOM 153 C SER A 10 -0.561 0.055 -3.022 1.00 0.00 C ATOM 154 O SER A 10 -1.377 -0.829 -2.853 1.00 0.00 O ATOM 155 CB SER A 10 1.179 -0.942 -1.534 1.00 0.00 C ATOM 156 OG SER A 10 0.678 -1.314 -0.256 1.00 0.00 O ATOM 0 H SER A 10 -0.286 0.418 -0.003 1.00 0.00 H new ATOM 0 HA SER A 10 1.274 1.016 -2.402 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.980 -1.731 -2.259 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.261 -0.814 -1.490 1.00 0.00 H new ATOM 0 HG SER A 10 1.102 -2.150 0.031 1.00 0.00 H new ATOM 162 N GLU A 11 -0.576 0.803 -4.090 1.00 0.00 N ATOM 163 CA GLU A 11 -1.596 0.588 -5.141 1.00 0.00 C ATOM 164 C GLU A 11 -1.200 -0.605 -6.011 1.00 0.00 C ATOM 165 O GLU A 11 -1.128 -0.513 -7.221 1.00 0.00 O ATOM 166 CB GLU A 11 -1.699 1.846 -6.003 1.00 0.00 C ATOM 167 CG GLU A 11 -0.330 2.156 -6.613 1.00 0.00 C ATOM 168 CD GLU A 11 0.482 3.001 -5.632 1.00 0.00 C ATOM 169 OE1 GLU A 11 0.086 4.129 -5.383 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.484 2.507 -5.142 1.00 0.00 O ATOM 0 H GLU A 11 0.083 1.559 -4.277 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.561 0.382 -4.678 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.437 1.700 -6.792 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.040 2.687 -5.399 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.199 1.230 -6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.452 2.689 -7.556 1.00 0.00 H new ATOM 177 N ARG A 12 -0.954 -1.729 -5.399 1.00 0.00 N ATOM 178 CA ARG A 12 -0.576 -2.937 -6.165 1.00 0.00 C ATOM 179 C ARG A 12 -1.300 -4.143 -5.562 1.00 0.00 C ATOM 180 O ARG A 12 -1.852 -4.069 -4.482 1.00 0.00 O ATOM 181 CB ARG A 12 0.944 -3.175 -6.108 1.00 0.00 C ATOM 182 CG ARG A 12 1.650 -2.068 -5.308 1.00 0.00 C ATOM 183 CD ARG A 12 1.988 -0.883 -6.221 1.00 0.00 C ATOM 184 NE ARG A 12 1.275 -1.019 -7.523 1.00 0.00 N ATOM 185 CZ ARG A 12 1.951 -0.999 -8.642 1.00 0.00 C ATOM 186 NH1 ARG A 12 3.089 -0.364 -8.709 1.00 0.00 N ATOM 187 NH2 ARG A 12 1.488 -1.618 -9.693 1.00 0.00 N ATOM 0 H ARG A 12 -1.001 -1.858 -4.388 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.860 -2.798 -7.208 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.146 -4.143 -5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.348 -3.210 -7.120 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.009 -1.735 -4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.562 -2.461 -4.858 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.703 0.051 -5.737 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.064 -0.839 -6.390 1.00 0.00 H new ATOM 0 HE ARG A 12 0.261 -1.128 -7.541 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.453 0.118 -7.887 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.614 -0.350 -9.583 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.600 -2.117 -9.641 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.014 -1.603 -10.567 1.00 0.00 H new