USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 90 hydrogens (36 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 NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 ALA C :(H bumps) USER MOD NoAdj-H: A 6 IAM HN2 : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 6 IAM H : A 6 IAM N : A 5 DTR C :(H bumps) USER MOD NoAdj-H: A 8 IYR H2 : A 8 IYR N : A 7 THR C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -80:sc= -8.42! USER MOD Single : A 8 IYR OF : rot 1:sc= 1.07 USER MOD Single : A 9 THR OG1 : rot 134:sc= -0.146 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.609 -7.481 3.901 1.00 0.00 N ATOM 2 CA CYS A 1 2.248 -7.193 3.478 1.00 0.00 C ATOM 3 C CYS A 1 2.138 -5.692 3.205 1.00 0.00 C ATOM 4 O CYS A 1 1.398 -4.986 3.887 1.00 0.00 O ATOM 5 CB CYS A 1 1.225 -7.663 4.513 1.00 0.00 C ATOM 6 SG CYS A 1 -0.424 -8.070 3.832 1.00 0.00 S ATOM 0 H1 CYS A 1 3.705 -8.499 4.092 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.272 -7.206 3.148 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.825 -6.945 4.766 1.00 0.00 H new ATOM 0 HA CYS A 1 2.022 -7.744 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.620 -8.543 5.020 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.109 -6.885 5.268 1.00 0.00 H new ATOM 12 N LYS A 2 2.884 -5.249 2.203 1.00 0.00 N ATOM 13 CA LYS A 2 2.879 -3.844 1.832 1.00 0.00 C ATOM 14 C LYS A 2 3.856 -3.624 0.675 1.00 0.00 C ATOM 15 O LYS A 2 4.977 -4.129 0.700 1.00 0.00 O ATOM 16 CB LYS A 2 3.162 -2.965 3.051 1.00 0.00 C ATOM 17 CG LYS A 2 4.546 -2.318 2.952 1.00 0.00 C ATOM 18 CD LYS A 2 4.521 -1.113 2.009 1.00 0.00 C ATOM 19 CE LYS A 2 5.522 -0.047 2.457 1.00 0.00 C ATOM 20 NZ LYS A 2 6.895 -0.423 2.050 1.00 0.00 N ATOM 0 H LYS A 2 3.495 -5.838 1.637 1.00 0.00 H new ATOM 0 HA LYS A 2 1.892 -3.548 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.399 -2.190 3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.102 -3.566 3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.876 -2.003 3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.269 -3.050 2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.757 -1.435 0.995 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.518 -0.687 1.983 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.257 0.916 2.020 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.477 0.071 3.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.563 0.311 2.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.150 -1.331 2.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.938 -0.513 1.015 1.00 0.00 H new ATOM 33 N PHE A 3 3.393 -2.871 -0.313 1.00 0.00 N ATOM 34 CA PHE A 3 4.212 -2.578 -1.476 1.00 0.00 C ATOM 35 C PHE A 3 4.811 -1.172 -1.386 1.00 0.00 C ATOM 36 O PHE A 3 6.031 -1.014 -1.368 1.00 0.00 O ATOM 37 CB PHE A 3 3.294 -2.650 -2.698 1.00 0.00 C ATOM 38 CG PHE A 3 3.576 -3.840 -3.618 1.00 0.00 C ATOM 39 CD1 PHE A 3 3.547 -5.105 -3.119 1.00 0.00 C ATOM 40 CD2 PHE A 3 3.852 -3.632 -4.933 1.00 0.00 C ATOM 41 CE1 PHE A 3 3.808 -6.211 -3.973 1.00 0.00 C ATOM 42 CE2 PHE A 3 4.112 -4.738 -5.787 1.00 0.00 C ATOM 43 CZ PHE A 3 4.085 -6.002 -5.289 1.00 0.00 C ATOM 0 H PHE A 3 2.462 -2.456 -0.331 1.00 0.00 H new ATOM 0 HA PHE A 3 5.034 -3.291 -1.541 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.259 -2.702 -2.360 1.00 0.00 H new ATOM 0 HB3 PHE A 3 3.396 -1.728 -3.271 1.00 0.00 H new ATOM 0 HD1 PHE A 3 3.326 -5.269 -2.075 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.874 -2.627 -5.328 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.787 -7.216 -3.578 1.00 0.00 H new ATOM 0 HE2 PHE A 3 4.331 -4.574 -6.832 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.284 -6.842 -5.938 1.00 0.00 H new ATOM 53 N ALA A 4 3.925 -0.188 -1.332 1.00 0.00 N ATOM 54 CA ALA A 4 4.351 1.199 -1.246 1.00 0.00 C ATOM 55 C ALA A 4 3.125 2.092 -1.047 1.00 0.00 C ATOM 56 O ALA A 4 2.598 2.651 -2.008 1.00 0.00 O ATOM 57 CB ALA A 4 5.148 1.568 -2.499 1.00 0.00 C ATOM 0 H ALA A 4 2.914 -0.324 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 4 5.008 1.347 -0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.467 2.608 -2.434 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.024 0.924 -2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 4 4.521 1.435 -3.381 1.00 0.00 H new HETATM 63 N DTR A 5 2.705 2.199 0.205 1.00 0.00 N HETATM 64 CA DTR A 5 1.552 3.016 0.540 1.00 0.00 C HETATM 65 CB DTR A 5 2.096 4.397 0.915 1.00 0.00 C HETATM 66 CG DTR A 5 3.408 4.758 0.217 1.00 0.00 C HETATM 67 CD1 DTR A 5 3.603 5.652 -0.762 1.00 0.00 C HETATM 68 NE1 DTR A 5 4.929 5.704 -1.143 1.00 0.00 N HETATM 69 CE2 DTR A 5 5.622 4.789 -0.358 1.00 0.00 C HETATM 70 CZ2 DTR A 5 6.986 4.471 -0.362 1.00 0.00 C HETATM 71 CH2 DTR A 5 7.400 3.496 0.554 1.00 0.00 C HETATM 72 CZ3 DTR A 5 6.467 2.906 1.398 1.00 0.00 C HETATM 73 CE3 DTR A 5 5.101 3.213 1.414 1.00 0.00 C HETATM 74 CD2 DTR A 5 4.709 4.195 0.486 1.00 0.00 C HETATM 75 C DTR A 5 0.808 2.333 1.688 1.00 0.00 C HETATM 76 O DTR A 5 1.423 1.907 2.667 1.00 0.00 O HETATM 0 HZ3 DTR A 5 6.824 2.150 2.098 1.00 0.00 H new HETATM 0 HZ2 DTR A 5 7.687 4.956 -1.041 1.00 0.00 H new HETATM 0 HH2 DTR A 5 8.448 3.202 0.605 1.00 0.00 H new HETATM 0 HE3 DTR A 5 4.397 2.730 2.092 1.00 0.00 H new HETATM 0 HE1 DTR A 5 5.327 6.303 -1.867 1.00 0.00 H new HETATM 0 HD1 DTR A 5 2.814 6.262 -1.202 1.00 0.00 H new HETATM 0 HB3 DTR A 5 1.347 5.150 0.671 1.00 0.00 H new HETATM 0 HB2 DTR A 5 2.247 4.436 1.994 1.00 0.00 H new HETATM 0 HA DTR A 5 0.842 3.131 -0.279 1.00 0.00 H new HETATM 87 N IAM A 6 -0.504 2.248 1.534 1.00 0.00 N HETATM 88 CA IAM A 6 -1.340 1.624 2.546 1.00 0.00 C HETATM 89 CB IAM A 6 -1.530 2.650 3.666 1.00 0.00 C HETATM 90 CG IAM A 6 -2.533 3.755 3.332 1.00 0.00 C HETATM 91 CD1 IAM A 6 -3.780 3.728 3.873 1.00 0.00 C HETATM 92 CE1 IAM A 6 -4.712 4.755 3.564 1.00 0.00 C HETATM 93 CZ IAM A 6 -4.355 5.766 2.727 1.00 0.00 C HETATM 94 CE2 IAM A 6 -3.108 5.795 2.187 1.00 0.00 C HETATM 95 CD2 IAM A 6 -2.176 4.766 2.496 1.00 0.00 C HETATM 96 CT IAM A 6 -5.363 6.880 2.394 1.00 0.00 C HETATM 97 NH IAM A 6 -4.761 7.809 1.413 1.00 0.00 N HETATM 98 CI IAM A 6 -5.259 7.837 0.019 1.00 0.00 C HETATM 99 CK1 IAM A 6 -6.777 8.097 0.023 1.00 0.00 C HETATM 100 CK2 IAM A 6 -4.969 6.486 -0.657 1.00 0.00 C HETATM 101 C IAM A 6 -2.709 1.251 1.974 1.00 0.00 C HETATM 102 O IAM A 6 -3.206 0.152 2.208 1.00 0.00 O HETATM 0 HK23 IAM A 6 -3.894 6.303 -0.659 1.00 0.00 H new HETATM 0 HK22 IAM A 6 -5.471 5.689 -0.108 1.00 0.00 H new HETATM 0 HK21 IAM A 6 -5.336 6.507 -1.683 1.00 0.00 H new HETATM 0 HK13 IAM A 6 -7.281 7.302 0.573 1.00 0.00 H new HETATM 0 HK12 IAM A 6 -6.981 9.055 0.501 1.00 0.00 H new HETATM 0 HK11 IAM A 6 -7.145 8.118 -1.003 1.00 0.00 H new HETATM 0 HT2 IAM A 6 -6.278 6.448 1.989 1.00 0.00 H new HETATM 0 HT1 IAM A 6 -5.639 7.419 3.300 1.00 0.00 H new HETATM 0 HI IAM A 6 -4.756 8.632 -0.532 1.00 0.00 H new HETATM 0 HH IAM A 6 -4.003 8.430 1.697 1.00 0.00 H new HETATM 0 HE2 IAM A 6 -2.822 6.606 1.518 1.00 0.00 H new HETATM 0 HE1 IAM A 6 -5.712 4.733 3.997 1.00 0.00 H new HETATM 0 HD2 IAM A 6 -1.176 4.788 2.063 1.00 0.00 H new HETATM 0 HD1 IAM A 6 -4.065 2.918 4.544 1.00 0.00 H new HETATM 0 HB1 IAM A 6 -1.861 2.133 4.567 1.00 0.00 H new HETATM 0 HB IAM A 6 -0.566 3.105 3.896 1.00 0.00 H new HETATM 0 HA IAM A 6 -0.867 0.711 2.907 1.00 0.00 H new ATOM 121 N THR A 7 -3.282 2.191 1.236 1.00 0.00 N ATOM 122 CA THR A 7 -4.584 1.978 0.629 1.00 0.00 C ATOM 123 C THR A 7 -4.583 0.687 -0.193 1.00 0.00 C ATOM 124 O THR A 7 -4.572 -0.411 0.365 1.00 0.00 O ATOM 125 CB THR A 7 -4.935 3.221 -0.191 1.00 0.00 C ATOM 126 OG1 THR A 7 -5.120 4.241 0.786 1.00 0.00 O ATOM 127 CG2 THR A 7 -6.300 3.106 -0.873 1.00 0.00 C ATOM 0 H THR A 7 -2.867 3.103 1.045 1.00 0.00 H new ATOM 0 HA THR A 7 -5.356 1.844 1.387 1.00 0.00 H new ATOM 0 HB THR A 7 -4.165 3.388 -0.945 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.013 4.158 1.181 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.500 4.014 -1.442 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.299 2.249 -1.546 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.074 2.973 -0.117 1.00 0.00 H new HETATM 135 N IYR A 8 -4.596 0.862 -1.507 1.00 0.00 N HETATM 136 CA IYR A 8 -4.597 -0.277 -2.412 1.00 0.00 C HETATM 137 CB IYR A 8 -3.925 0.209 -3.730 1.00 0.00 C HETATM 138 CC IYR A 8 -2.943 1.379 -3.611 1.00 0.00 C HETATM 139 CD IYR A 8 -2.834 2.303 -4.657 1.00 0.00 C HETATM 140 CE IYR A 8 -1.946 3.370 -4.559 1.00 0.00 C HETATM 141 IE IYR A 8 -1.788 4.753 -6.170 1.00 0.00 I HETATM 142 CF IYR A 8 -1.164 3.520 -3.416 1.00 0.00 C HETATM 143 OF IYR A 8 -0.289 4.566 -3.320 1.00 0.00 O HETATM 144 CG IYR A 8 -1.269 2.607 -2.372 1.00 0.00 C HETATM 145 CH IYR A 8 -2.157 1.538 -2.467 1.00 0.00 C HETATM 146 C IYR A 8 -3.758 -1.427 -1.849 1.00 0.00 C HETATM 147 O IYR A 8 -4.271 -2.272 -1.116 1.00 0.00 O HETATM 0 HH IYR A 8 -2.239 0.824 -1.647 1.00 0.00 H new HETATM 0 HG IYR A 8 -0.656 2.728 -1.479 1.00 0.00 H new HETATM 0 HF IYR A 8 -0.346 5.116 -4.129 1.00 0.00 H new HETATM 0 HD IYR A 8 -3.447 2.186 -5.551 1.00 0.00 H new HETATM 0 HB3 IYR A 8 -3.397 -0.635 -4.174 1.00 0.00 H new HETATM 0 HB2 IYR A 8 -4.712 0.495 -4.428 1.00 0.00 H new HETATM 0 HA IYR A 8 -5.616 -0.634 -2.561 1.00 0.00 H new HETATM 0 H IYR A 8 -4.198 1.752 -1.808 1.00 0.00 H new ATOM 156 N THR A 9 -2.484 -1.420 -2.212 1.00 0.00 N ATOM 157 CA THR A 9 -1.571 -2.452 -1.754 1.00 0.00 C ATOM 158 C THR A 9 -2.252 -3.822 -1.787 1.00 0.00 C ATOM 159 O THR A 9 -3.272 -3.994 -2.451 1.00 0.00 O ATOM 160 CB THR A 9 -1.071 -2.056 -0.362 1.00 0.00 C ATOM 161 OG1 THR A 9 -2.177 -2.329 0.495 1.00 0.00 O ATOM 162 CG2 THR A 9 -0.856 -0.547 -0.224 1.00 0.00 C ATOM 0 H THR A 9 -2.063 -0.716 -2.818 1.00 0.00 H new ATOM 0 HA THR A 9 -0.708 -2.538 -2.415 1.00 0.00 H new ATOM 0 HB THR A 9 -0.137 -2.576 -0.151 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.865 -2.814 1.287 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.502 -0.320 0.782 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.116 -0.217 -0.953 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.797 -0.028 -0.402 1.00 0.00 H new ATOM 170 N SER A 10 -1.658 -4.759 -1.063 1.00 0.00 N ATOM 171 CA SER A 10 -2.195 -6.109 -1.003 1.00 0.00 C ATOM 172 C SER A 10 -3.233 -6.208 0.115 1.00 0.00 C ATOM 173 O SER A 10 -4.345 -6.690 -0.106 1.00 0.00 O ATOM 174 CB SER A 10 -1.052 -7.137 -0.813 1.00 0.00 C ATOM 175 OG SER A 10 -1.369 -8.427 -1.347 1.00 0.00 O ATOM 0 H SER A 10 -0.811 -4.611 -0.514 1.00 0.00 H new ATOM 0 HA SER A 10 -2.691 -6.341 -1.945 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.149 -6.762 -1.294 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.830 -7.234 0.250 1.00 0.00 H new ATOM 0 HG SER A 10 -0.615 -9.035 -1.202 1.00 0.00 H new ATOM 181 N CYS A 11 -2.837 -5.747 1.291 1.00 0.00 N ATOM 182 CA CYS A 11 -3.720 -5.778 2.445 1.00 0.00 C ATOM 183 C CYS A 11 -4.157 -4.345 2.755 1.00 0.00 C ATOM 184 O CYS A 11 -3.262 -3.376 2.771 1.00 0.00 O ATOM 185 CB CYS A 11 -3.053 -6.444 3.651 1.00 0.00 C ATOM 186 SG CYS A 11 -1.256 -6.135 3.802 1.00 0.00 S ATOM 0 H CYS A 11 -1.915 -5.349 1.471 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.597 -6.383 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.545 -6.095 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.219 -7.520 3.592 1.00 0.00 H new TER 191 CYS A 11