USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 79 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 GLU N :NH3+ 148:sc= 0.00206 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.03 K(o=-1,f=0.49) USER MOD Single : A 10 HIS : no HD1:sc= -1.01 X(o=-1,f=-1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 5.318 -5.236 5.905 1.00 0.00 N ATOM 2 CA GLU A 1 4.900 -4.502 4.680 1.00 0.00 C ATOM 3 C GLU A 1 3.858 -5.374 3.967 1.00 0.00 C ATOM 4 O GLU A 1 4.111 -6.525 3.665 1.00 0.00 O ATOM 5 CB GLU A 1 6.130 -4.272 3.761 1.00 0.00 C ATOM 6 CG GLU A 1 5.827 -3.258 2.622 1.00 0.00 C ATOM 7 CD GLU A 1 4.687 -3.741 1.702 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.909 -4.733 1.027 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.656 -3.091 1.725 1.00 0.00 O ATOM 0 H1 GLU A 1 6.313 -5.020 6.116 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.723 -4.943 6.706 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.211 -6.259 5.750 1.00 0.00 H new ATOM 0 HA GLU A 1 4.480 -3.528 4.929 1.00 0.00 H new ATOM 0 HB2 GLU A 1 6.965 -3.907 4.358 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.440 -5.222 3.327 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.558 -2.295 3.057 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.728 -3.100 2.029 1.00 0.00 H new ATOM 18 N CYS A 2 2.714 -4.789 3.722 1.00 0.00 N ATOM 19 CA CYS A 2 1.601 -5.514 3.030 1.00 0.00 C ATOM 20 C CYS A 2 0.652 -4.502 2.435 1.00 0.00 C ATOM 21 O CYS A 2 0.317 -4.479 1.267 1.00 0.00 O ATOM 22 CB CYS A 2 0.735 -6.368 4.004 1.00 0.00 C ATOM 23 SG CYS A 2 -0.281 -5.554 5.282 1.00 0.00 S ATOM 0 H CYS A 2 2.499 -3.825 3.975 1.00 0.00 H new ATOM 0 HA CYS A 2 2.072 -6.161 2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.064 -6.973 3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.408 -7.056 4.516 1.00 0.00 H new ATOM 28 N CYS A 3 0.282 -3.694 3.378 1.00 0.00 N ATOM 29 CA CYS A 3 -0.659 -2.582 3.210 1.00 0.00 C ATOM 30 C CYS A 3 0.057 -1.245 3.349 1.00 0.00 C ATOM 31 O CYS A 3 -0.460 -0.230 2.924 1.00 0.00 O ATOM 32 CB CYS A 3 -1.677 -2.927 4.277 1.00 0.00 C ATOM 33 SG CYS A 3 -1.958 -4.713 4.495 1.00 0.00 S ATOM 0 H CYS A 3 0.630 -3.777 4.333 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.130 -2.466 2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.348 -2.504 5.226 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.624 -2.450 4.027 1.00 0.00 H new ATOM 38 N ASN A 4 1.227 -1.302 3.942 1.00 0.00 N ATOM 39 CA ASN A 4 2.059 -0.089 4.153 1.00 0.00 C ATOM 40 C ASN A 4 3.399 -0.230 3.393 1.00 0.00 C ATOM 41 O ASN A 4 4.446 -0.340 4.003 1.00 0.00 O ATOM 42 CB ASN A 4 2.272 0.045 5.666 1.00 0.00 C ATOM 43 CG ASN A 4 2.782 1.455 6.004 1.00 0.00 C ATOM 44 OD1 ASN A 4 3.914 1.805 5.737 1.00 0.00 O ATOM 45 ND2 ASN A 4 1.975 2.295 6.593 1.00 0.00 N ATOM 0 H ASN A 4 1.644 -2.164 4.295 1.00 0.00 H new ATOM 0 HA ASN A 4 1.573 0.807 3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.337 -0.148 6.191 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.989 -0.701 6.008 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.297 3.235 6.824 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.022 2.012 6.822 1.00 0.00 H new ATOM 52 N PRO A 5 3.340 -0.228 2.081 1.00 0.00 N ATOM 53 CA PRO A 5 4.529 0.046 1.228 1.00 0.00 C ATOM 54 C PRO A 5 4.757 1.551 1.283 1.00 0.00 C ATOM 55 O PRO A 5 5.806 2.049 1.638 1.00 0.00 O ATOM 56 CB PRO A 5 4.161 -0.434 -0.150 1.00 0.00 C ATOM 57 CG PRO A 5 2.625 -0.502 -0.197 1.00 0.00 C ATOM 58 CD PRO A 5 2.122 -0.494 1.254 1.00 0.00 C ATOM 0 HA PRO A 5 5.446 -0.452 1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.542 0.246 -0.912 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.598 -1.412 -0.349 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.220 0.346 -0.749 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.296 -1.404 -0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.365 0.276 1.406 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.665 -1.447 1.519 1.00 0.00 H new ATOM 66 N ALA A 6 3.688 2.190 0.905 1.00 0.00 N ATOM 67 CA ALA A 6 3.597 3.667 0.853 1.00 0.00 C ATOM 68 C ALA A 6 2.118 4.029 0.672 1.00 0.00 C ATOM 69 O ALA A 6 1.767 4.938 -0.057 1.00 0.00 O ATOM 70 CB ALA A 6 4.447 4.183 -0.332 1.00 0.00 C ATOM 0 H ALA A 6 2.831 1.718 0.616 1.00 0.00 H new ATOM 0 HA ALA A 6 3.977 4.127 1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.386 5.270 -0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.486 3.884 -0.192 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.069 3.759 -1.262 1.00 0.00 H new ATOM 76 N CYS A 7 1.295 3.283 1.367 1.00 0.00 N ATOM 77 CA CYS A 7 -0.174 3.483 1.320 1.00 0.00 C ATOM 78 C CYS A 7 -0.893 2.807 2.489 1.00 0.00 C ATOM 79 O CYS A 7 -2.055 2.463 2.412 1.00 0.00 O ATOM 80 CB CYS A 7 -0.678 2.940 -0.043 1.00 0.00 C ATOM 81 SG CYS A 7 -2.461 2.810 -0.316 1.00 0.00 S ATOM 0 H CYS A 7 1.596 2.525 1.980 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.398 4.545 1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.269 3.579 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.248 1.948 -0.184 1.00 0.00 H new ATOM 86 N GLY A 8 -0.151 2.650 3.549 1.00 0.00 N ATOM 87 CA GLY A 8 -0.693 2.007 4.792 1.00 0.00 C ATOM 88 C GLY A 8 -0.944 3.026 5.904 1.00 0.00 C ATOM 89 O GLY A 8 -1.424 2.668 6.963 1.00 0.00 O ATOM 0 H GLY A 8 0.824 2.943 3.613 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.624 1.491 4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.009 1.252 5.145 1.00 0.00 H new ATOM 93 N ARG A 9 -0.614 4.264 5.637 1.00 0.00 N ATOM 94 CA ARG A 9 -0.812 5.345 6.649 1.00 0.00 C ATOM 95 C ARG A 9 -2.305 5.658 6.837 1.00 0.00 C ATOM 96 O ARG A 9 -2.762 5.805 7.954 1.00 0.00 O ATOM 97 CB ARG A 9 -0.067 6.609 6.174 1.00 0.00 C ATOM 98 CG ARG A 9 -0.128 7.702 7.273 1.00 0.00 C ATOM 99 CD ARG A 9 0.524 8.997 6.767 1.00 0.00 C ATOM 100 NE ARG A 9 -0.281 9.510 5.615 1.00 0.00 N ATOM 101 CZ ARG A 9 -0.031 10.671 5.065 1.00 0.00 C ATOM 102 NH1 ARG A 9 0.940 11.424 5.510 1.00 0.00 N ATOM 103 NH2 ARG A 9 -0.778 11.048 4.065 1.00 0.00 N ATOM 0 H ARG A 9 -0.212 4.575 4.753 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.416 5.012 7.609 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.971 6.366 5.948 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.515 6.982 5.253 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.165 7.892 7.550 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.384 7.355 8.171 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.562 9.739 7.564 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.552 8.809 6.458 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.044 8.941 5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.512 11.109 6.294 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.126 12.327 5.074 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.530 10.444 3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.610 11.947 3.614 1.00 0.00 H new ATOM 117 N HIS A 10 -3.009 5.746 5.734 1.00 0.00 N ATOM 118 CA HIS A 10 -4.475 6.050 5.776 1.00 0.00 C ATOM 119 C HIS A 10 -5.288 5.156 4.833 1.00 0.00 C ATOM 120 O HIS A 10 -6.039 4.309 5.277 1.00 0.00 O ATOM 121 CB HIS A 10 -4.686 7.515 5.381 1.00 0.00 C ATOM 122 CG HIS A 10 -4.028 8.454 6.398 1.00 0.00 C ATOM 123 ND1 HIS A 10 -4.057 8.314 7.682 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.288 9.607 6.199 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.402 9.279 8.243 1.00 0.00 C ATOM 126 NE2 HIS A 10 -2.905 10.108 7.357 1.00 0.00 N ATOM 0 H HIS A 10 -2.627 5.619 4.797 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.825 5.859 6.790 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.267 7.693 4.391 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.753 7.729 5.319 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.058 10.034 5.234 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.280 9.388 9.310 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.350 10.947 7.525 1.00 0.00 H new ATOM 134 N TYR A 11 -5.097 5.394 3.557 1.00 0.00 N ATOM 135 CA TYR A 11 -5.792 4.639 2.465 1.00 0.00 C ATOM 136 C TYR A 11 -5.859 3.142 2.759 1.00 0.00 C ATOM 137 O TYR A 11 -6.859 2.488 2.537 1.00 0.00 O ATOM 138 CB TYR A 11 -5.026 4.863 1.165 1.00 0.00 C ATOM 139 CG TYR A 11 -5.812 4.290 -0.029 1.00 0.00 C ATOM 140 CD1 TYR A 11 -5.694 2.955 -0.376 1.00 0.00 C ATOM 141 CD2 TYR A 11 -6.649 5.100 -0.773 1.00 0.00 C ATOM 142 CE1 TYR A 11 -6.399 2.443 -1.443 1.00 0.00 C ATOM 143 CE2 TYR A 11 -7.354 4.586 -1.840 1.00 0.00 C ATOM 144 CZ TYR A 11 -7.233 3.254 -2.184 1.00 0.00 C ATOM 145 OH TYR A 11 -7.939 2.741 -3.252 1.00 0.00 O ATOM 0 H TYR A 11 -4.459 6.113 3.214 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.816 5.005 2.388 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.853 5.929 1.017 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.047 4.387 1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.043 2.309 0.195 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.751 6.144 -0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -6.298 1.399 -1.701 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.006 5.230 -2.411 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.477 3.451 -3.660 1.00 0.00 H new ATOM 155 N SER A 12 -4.742 2.689 3.258 1.00 0.00 N ATOM 156 CA SER A 12 -4.551 1.251 3.629 1.00 0.00 C ATOM 157 C SER A 12 -4.825 0.358 2.402 1.00 0.00 C ATOM 158 O SER A 12 -5.878 -0.240 2.271 1.00 0.00 O ATOM 159 CB SER A 12 -5.517 0.911 4.800 1.00 0.00 C ATOM 160 OG SER A 12 -5.206 -0.437 5.128 1.00 0.00 O ATOM 0 H SER A 12 -3.924 3.274 3.431 1.00 0.00 H new ATOM 0 HA SER A 12 -3.525 1.071 3.951 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.361 1.574 5.651 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.560 1.018 4.500 1.00 0.00 H new ATOM 0 HG SER A 12 -5.776 -0.734 5.868 1.00 0.00 H new ATOM 166 N CYS A 13 -3.846 0.305 1.533 1.00 0.00 N ATOM 167 CA CYS A 13 -3.950 -0.515 0.288 1.00 0.00 C ATOM 168 C CYS A 13 -4.065 -2.013 0.596 1.00 0.00 C ATOM 169 O CYS A 13 -4.678 -2.773 -0.127 1.00 0.00 O ATOM 170 CB CYS A 13 -2.708 -0.248 -0.570 1.00 0.00 C ATOM 171 SG CYS A 13 -2.665 1.251 -1.585 1.00 0.00 S ATOM 0 H CYS A 13 -2.963 0.805 1.637 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.856 -0.229 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.845 -0.223 0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.574 -1.102 -1.234 1.00 0.00 H new