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= -2.87! C(o=-2.9!,f=-5.6!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -8.497 5.122 -4.036 1.00 0.00 N ATOM 68 CA PRO A 5 -7.864 4.771 -5.339 1.00 0.00 C ATOM 69 C PRO A 5 -6.341 4.634 -5.236 1.00 0.00 C ATOM 70 O PRO A 5 -5.747 4.949 -4.225 1.00 0.00 O ATOM 71 CB PRO A 5 -8.233 5.942 -6.250 1.00 0.00 C ATOM 72 CG PRO A 5 -8.465 7.105 -5.341 1.00 0.00 C ATOM 73 CD PRO A 5 -8.878 6.542 -3.979 1.00 0.00 C ATOM 0 HA PRO A 5 -8.211 3.805 -5.705 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.433 6.153 -6.959 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.126 5.717 -6.834 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.561 7.708 -5.250 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.243 7.756 -5.740 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -8.368 7.057 -3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.948 6.659 -3.809 1.00 0.00 H new ATOM 81 N GLU A 6 -5.710 4.159 -6.276 1.00 0.00 N ATOM 82 CA GLU A 6 -4.232 3.991 -6.250 1.00 0.00 C ATOM 83 C GLU A 6 -3.560 5.328 -5.924 1.00 0.00 C ATOM 84 O GLU A 6 -2.910 5.927 -6.759 1.00 0.00 O ATOM 85 CB GLU A 6 -3.745 3.494 -7.615 1.00 0.00 C ATOM 86 CG GLU A 6 -4.417 4.293 -8.736 1.00 0.00 C ATOM 87 CD GLU A 6 -4.403 3.473 -10.026 1.00 0.00 C ATOM 88 OE1 GLU A 6 -4.880 2.350 -9.996 1.00 0.00 O ATOM 89 OE2 GLU A 6 -3.919 3.981 -11.024 1.00 0.00 O ATOM 0 H GLU A 6 -6.160 3.879 -7.147 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.971 3.262 -5.483 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.662 3.597 -7.683 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.972 2.434 -7.727 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.443 4.537 -8.459 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.895 5.238 -8.887 1.00 0.00 H new ATOM 96 N ASN A 7 -3.704 5.794 -4.716 1.00 0.00 N ATOM 97 CA ASN A 7 -3.070 7.078 -4.328 1.00 0.00 C ATOM 98 C ASN A 7 -2.999 7.184 -2.802 1.00 0.00 C ATOM 99 O ASN A 7 -3.336 8.196 -2.222 1.00 0.00 O ATOM 100 CB ASN A 7 -3.881 8.248 -4.891 1.00 0.00 C ATOM 101 CG ASN A 7 -3.277 8.705 -6.209 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.313 8.140 -6.688 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.814 9.718 -6.814 1.00 0.00 N ATOM 0 H ASN A 7 -4.238 5.336 -3.978 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.060 7.113 -4.735 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.917 7.946 -5.041 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.889 9.073 -4.179 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.428 10.047 -7.699 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.623 10.186 -6.405 1.00 0.00 H new ATOM 110 N TYR A 8 -2.558 6.145 -2.149 1.00 0.00 N ATOM 111 CA TYR A 8 -2.456 6.178 -0.660 1.00 0.00 C ATOM 112 C TYR A 8 -1.498 5.075 -0.209 1.00 0.00 C ATOM 113 O TYR A 8 -0.313 5.292 -0.053 1.00 0.00 O ATOM 114 CB TYR A 8 -3.836 5.947 -0.044 1.00 0.00 C ATOM 115 CG TYR A 8 -3.776 6.237 1.436 1.00 0.00 C ATOM 116 CD1 TYR A 8 -3.993 7.540 1.902 1.00 0.00 C ATOM 117 CD2 TYR A 8 -3.501 5.206 2.342 1.00 0.00 C ATOM 118 CE1 TYR A 8 -3.936 7.811 3.274 1.00 0.00 C ATOM 119 CE2 TYR A 8 -3.444 5.478 3.714 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.661 6.781 4.179 1.00 0.00 C ATOM 121 OH TYR A 8 -3.606 7.047 5.532 1.00 0.00 O ATOM 0 H TYR A 8 -2.262 5.270 -2.583 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.082 7.149 -0.335 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.573 6.591 -0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.155 4.918 -0.212 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.204 8.335 1.203 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.333 4.201 1.983 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -4.104 8.815 3.634 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.233 4.683 4.414 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.406 6.221 6.020 1.00 0.00 H new ATOM 131 N PHE A 9 -1.998 3.883 -0.026 1.00 0.00 N ATOM 132 CA PHE A 9 -1.112 2.760 0.380 1.00 0.00 C ATOM 133 C PHE A 9 -0.378 2.264 -0.856 1.00 0.00 C ATOM 134 O PHE A 9 -0.185 2.995 -1.807 1.00 0.00 O ATOM 135 CB PHE A 9 -1.947 1.617 0.987 1.00 0.00 C ATOM 136 CG PHE A 9 -3.242 1.395 0.218 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.417 1.893 -1.087 1.00 0.00 C ATOM 138 CD2 PHE A 9 -4.280 0.678 0.829 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.623 1.673 -1.764 1.00 0.00 C ATOM 140 CE2 PHE A 9 -5.484 0.460 0.147 1.00 0.00 C ATOM 141 CZ PHE A 9 -5.655 0.957 -1.149 1.00 0.00 C ATOM 0 H PHE A 9 -2.982 3.640 -0.141 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.400 3.100 1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.361 0.698 0.986 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.177 1.847 2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.621 2.445 -1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.151 0.292 1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.757 2.058 -2.764 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.281 -0.092 0.622 1.00 0.00 H new ATOM 0 HZ PHE A 9 -6.583 0.788 -1.674 1.00 0.00 H new ATOM 151 N SER A 10 0.012 1.035 -0.869 1.00 0.00 N ATOM 152 CA SER A 10 0.707 0.510 -2.070 1.00 0.00 C ATOM 153 C SER A 10 -0.357 0.244 -3.133 1.00 0.00 C ATOM 154 O SER A 10 -1.254 -0.552 -2.939 1.00 0.00 O ATOM 155 CB SER A 10 1.433 -0.790 -1.727 1.00 0.00 C ATOM 156 OG SER A 10 2.837 -0.564 -1.759 1.00 0.00 O ATOM 0 H SER A 10 -0.116 0.369 -0.107 1.00 0.00 H new ATOM 0 HA SER A 10 1.444 1.227 -2.431 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.131 -1.139 -0.740 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.162 -1.570 -2.438 1.00 0.00 H new ATOM 0 HG SER A 10 3.307 -1.395 -1.538 1.00 0.00 H new ATOM 162 N GLU A 11 -0.289 0.927 -4.242 1.00 0.00 N ATOM 163 CA GLU A 11 -1.318 0.730 -5.286 1.00 0.00 C ATOM 164 C GLU A 11 -1.042 -0.569 -6.035 1.00 0.00 C ATOM 165 O GLU A 11 -0.793 -0.584 -7.224 1.00 0.00 O ATOM 166 CB GLU A 11 -1.302 1.913 -6.259 1.00 0.00 C ATOM 167 CG GLU A 11 0.139 2.227 -6.661 1.00 0.00 C ATOM 168 CD GLU A 11 0.221 2.383 -8.181 1.00 0.00 C ATOM 169 OE1 GLU A 11 -0.088 3.462 -8.664 1.00 0.00 O ATOM 170 OE2 GLU A 11 0.589 1.423 -8.837 1.00 0.00 O ATOM 0 H GLU A 11 0.435 1.610 -4.465 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.301 0.671 -4.820 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.894 1.677 -7.144 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.759 2.786 -5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.473 3.142 -6.172 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.803 1.428 -6.330 1.00 0.00 H new ATOM 177 N ARG A 12 -1.104 -1.663 -5.333 1.00 0.00 N ATOM 178 CA ARG A 12 -0.873 -2.981 -5.956 1.00 0.00 C ATOM 179 C ARG A 12 -1.747 -4.008 -5.238 1.00 0.00 C ATOM 180 O ARG A 12 -2.100 -3.835 -4.087 1.00 0.00 O ATOM 181 CB ARG A 12 0.603 -3.364 -5.830 1.00 0.00 C ATOM 182 CG ARG A 12 1.345 -2.946 -7.104 1.00 0.00 C ATOM 183 CD ARG A 12 2.774 -2.508 -6.765 1.00 0.00 C ATOM 184 NE ARG A 12 3.637 -3.711 -6.595 1.00 0.00 N ATOM 185 CZ ARG A 12 4.828 -3.740 -7.129 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.075 -3.060 -8.215 1.00 0.00 N ATOM 187 NH2 ARG A 12 5.773 -4.451 -6.576 1.00 0.00 N ATOM 0 H ARG A 12 -1.309 -1.694 -4.334 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.130 -2.949 -7.015 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.044 -2.875 -4.961 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.700 -4.439 -5.675 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.369 -3.777 -7.809 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.813 -2.130 -7.592 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.169 -1.874 -7.559 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.776 -1.914 -5.851 1.00 0.00 H new ATOM 0 HE ARG A 12 3.297 -4.511 -6.062 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.337 -2.505 -8.648 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.006 -3.084 -8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.581 -4.983 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.704 -4.474 -6.993 1.00 0.00 H new