USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 Set 1.1: A 12 ASN : amide:sc= -0.0147 X(o=0.98,f=0.68) USER MOD Set 1.2: A 16 THR OG1 : rot 84:sc= 0.991 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.050 -1.269 2.511 1.00 0.00 N ATOM 77 CA PHE A 7 -5.207 -2.402 2.032 1.00 0.00 C ATOM 78 C PHE A 7 -4.157 -1.896 1.039 1.00 0.00 C ATOM 79 O PHE A 7 -2.974 -1.892 1.319 1.00 0.00 O ATOM 80 CB PHE A 7 -6.181 -3.357 1.342 1.00 0.00 C ATOM 81 CG PHE A 7 -6.977 -4.105 2.385 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.413 -5.206 3.039 1.00 0.00 C ATOM 83 CD2 PHE A 7 -8.279 -3.697 2.698 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.151 -5.900 4.006 1.00 0.00 C ATOM 85 CE2 PHE A 7 -9.018 -4.390 3.664 1.00 0.00 C ATOM 86 CZ PHE A 7 -8.453 -5.492 4.318 1.00 0.00 C ATOM 0 HA PHE A 7 -4.668 -2.888 2.845 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.852 -2.800 0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.634 -4.060 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.408 -5.521 2.798 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -8.714 -2.847 2.194 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -6.716 -6.750 4.511 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -10.023 -4.075 3.905 1.00 0.00 H new ATOM 0 HZ PHE A 7 -9.022 -6.027 5.064 1.00 0.00 H new ATOM 96 N PHE A 8 -4.579 -1.469 -0.120 1.00 0.00 N ATOM 97 CA PHE A 8 -3.604 -0.965 -1.129 1.00 0.00 C ATOM 98 C PHE A 8 -2.610 -0.007 -0.469 1.00 0.00 C ATOM 99 O PHE A 8 -1.410 -0.168 -0.578 1.00 0.00 O ATOM 100 CB PHE A 8 -4.452 -0.229 -2.166 1.00 0.00 C ATOM 101 CG PHE A 8 -3.632 0.011 -3.410 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.777 1.117 -3.481 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.727 -0.872 -4.492 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.015 1.340 -4.636 1.00 0.00 C ATOM 105 CE2 PHE A 8 -2.966 -0.650 -5.646 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.111 0.456 -5.717 1.00 0.00 C ATOM 0 H PHE A 8 -5.556 -1.447 -0.412 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.020 -1.769 -1.578 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.338 -0.816 -2.409 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.800 0.720 -1.759 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.705 1.798 -2.646 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.387 -1.725 -4.437 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.355 2.193 -4.692 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.039 -1.331 -6.481 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.524 0.628 -6.607 1.00 0.00 H new ATOM 116 N ARG A 9 -3.098 0.993 0.214 1.00 0.00 N ATOM 117 CA ARG A 9 -2.180 1.961 0.880 1.00 0.00 C ATOM 118 C ARG A 9 -1.157 1.213 1.741 1.00 0.00 C ATOM 119 O ARG A 9 0.037 1.366 1.577 1.00 0.00 O ATOM 120 CB ARG A 9 -3.085 2.828 1.754 1.00 0.00 C ATOM 121 CG ARG A 9 -2.909 4.299 1.371 1.00 0.00 C ATOM 122 CD ARG A 9 -3.745 4.607 0.127 1.00 0.00 C ATOM 123 NE ARG A 9 -4.667 5.699 0.545 1.00 0.00 N ATOM 124 CZ ARG A 9 -4.506 6.905 0.073 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.537 7.656 0.518 1.00 0.00 N ATOM 126 NH2 ARG A 9 -5.315 7.359 -0.846 1.00 0.00 N ATOM 0 H ARG A 9 -4.093 1.181 0.340 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.616 2.556 0.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.126 2.530 1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.839 2.683 2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.217 4.940 2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.858 4.512 1.177 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.114 4.920 -0.705 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.298 3.728 -0.205 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.424 5.504 1.200 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.905 7.301 1.235 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.412 8.599 0.149 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.072 6.771 -1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.190 8.302 -1.215 1.00 0.00 H new ATOM 140 N LEU A 10 -1.617 0.406 2.657 1.00 0.00 N ATOM 141 CA LEU A 10 -0.670 -0.350 3.527 1.00 0.00 C ATOM 142 C LEU A 10 0.339 -1.117 2.669 1.00 0.00 C ATOM 143 O LEU A 10 1.524 -1.114 2.934 1.00 0.00 O ATOM 144 CB LEU A 10 -1.549 -1.320 4.318 1.00 0.00 C ATOM 145 CG LEU A 10 -1.886 -0.709 5.679 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.835 -1.639 6.437 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.599 -0.526 6.489 1.00 0.00 C ATOM 0 H LEU A 10 -2.606 0.237 2.841 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.096 0.306 4.181 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.465 -1.531 3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.031 -2.270 4.452 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.366 0.259 5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.075 -1.203 7.407 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.752 -1.771 5.862 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.356 -2.607 6.583 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.838 -0.091 7.459 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.120 -1.494 6.634 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.078 0.137 5.951 1.00 0.00 H new ATOM 159 N PHE A 11 -0.122 -1.775 1.640 1.00 0.00 N ATOM 160 CA PHE A 11 0.811 -2.541 0.766 1.00 0.00 C ATOM 161 C PHE A 11 1.860 -1.604 0.161 1.00 0.00 C ATOM 162 O PHE A 11 3.047 -1.791 0.333 1.00 0.00 O ATOM 163 CB PHE A 11 -0.072 -3.136 -0.332 1.00 0.00 C ATOM 164 CG PHE A 11 0.304 -4.581 -0.554 1.00 0.00 C ATOM 165 CD1 PHE A 11 -0.234 -5.580 0.267 1.00 0.00 C ATOM 166 CD2 PHE A 11 1.193 -4.923 -1.581 1.00 0.00 C ATOM 167 CE1 PHE A 11 0.116 -6.920 0.060 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.543 -6.263 -1.787 1.00 0.00 C ATOM 169 CZ PHE A 11 1.004 -7.261 -0.966 1.00 0.00 C ATOM 0 H PHE A 11 -1.104 -1.815 1.367 1.00 0.00 H new ATOM 0 HA PHE A 11 1.352 -3.311 1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.122 -3.062 -0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.049 -2.572 -1.257 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.919 -5.317 1.060 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.609 -4.153 -2.214 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.300 -7.690 0.693 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.228 -6.527 -2.579 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.274 -8.295 -1.125 1.00 0.00 H new ATOM 179 N ASN A 12 1.429 -0.594 -0.545 1.00 0.00 N ATOM 180 CA ASN A 12 2.401 0.355 -1.159 1.00 0.00 C ATOM 181 C ASN A 12 3.305 0.958 -0.080 1.00 0.00 C ATOM 182 O ASN A 12 4.515 0.943 -0.191 1.00 0.00 O ATOM 183 CB ASN A 12 1.540 1.441 -1.807 1.00 0.00 C ATOM 184 CG ASN A 12 2.445 2.493 -2.450 1.00 0.00 C ATOM 185 OD1 ASN A 12 2.878 3.421 -1.796 1.00 0.00 O ATOM 186 ND2 ASN A 12 2.749 2.389 -3.714 1.00 0.00 N ATOM 0 H ASN A 12 0.447 -0.385 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 12 3.054 -0.133 -1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.885 1.001 -2.559 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.898 1.906 -1.059 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.350 3.086 -4.153 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.386 1.610 -4.263 1.00 0.00 H new ATOM 193 N ARG A 13 2.727 1.487 0.963 1.00 0.00 N ATOM 194 CA ARG A 13 3.554 2.090 2.047 1.00 0.00 C ATOM 195 C ARG A 13 4.564 1.066 2.573 1.00 0.00 C ATOM 196 O ARG A 13 5.755 1.307 2.589 1.00 0.00 O ATOM 197 CB ARG A 13 2.556 2.470 3.142 1.00 0.00 C ATOM 198 CG ARG A 13 2.803 3.915 3.580 1.00 0.00 C ATOM 199 CD ARG A 13 3.602 3.924 4.885 1.00 0.00 C ATOM 200 NE ARG A 13 4.181 5.292 4.972 1.00 0.00 N ATOM 201 CZ ARG A 13 4.315 5.872 6.134 1.00 0.00 C ATOM 202 NH1 ARG A 13 4.229 5.166 7.228 1.00 0.00 N ATOM 203 NH2 ARG A 13 4.538 7.156 6.201 1.00 0.00 N ATOM 0 H ARG A 13 1.719 1.528 1.112 1.00 0.00 H new ATOM 0 HA ARG A 13 4.126 2.951 1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.536 2.360 2.773 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.661 1.798 3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.348 4.453 2.804 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.853 4.431 3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.962 3.711 5.741 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.384 3.164 4.875 1.00 0.00 H new ATOM 0 HE ARG A 13 4.473 5.777 4.124 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.057 4.162 7.175 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.334 5.618 8.136 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.608 7.707 5.345 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.643 7.609 7.109 1.00 0.00 H new ATOM 217 N SER A 14 4.098 -0.074 3.002 1.00 0.00 N ATOM 218 CA SER A 14 5.032 -1.111 3.526 1.00 0.00 C ATOM 219 C SER A 14 6.130 -1.402 2.498 1.00 0.00 C ATOM 220 O SER A 14 7.303 -1.413 2.814 1.00 0.00 O ATOM 221 CB SER A 14 4.165 -2.350 3.748 1.00 0.00 C ATOM 222 OG SER A 14 4.690 -3.102 4.833 1.00 0.00 O ATOM 0 H SER A 14 3.111 -0.333 3.013 1.00 0.00 H new ATOM 0 HA SER A 14 5.530 -0.793 4.442 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.137 -2.056 3.958 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.144 -2.960 2.845 1.00 0.00 H new ATOM 0 HG SER A 14 4.135 -3.896 4.979 1.00 0.00 H new ATOM 228 N PHE A 15 5.757 -1.637 1.270 1.00 0.00 N ATOM 229 CA PHE A 15 6.779 -1.926 0.223 1.00 0.00 C ATOM 230 C PHE A 15 7.642 -0.687 -0.030 1.00 0.00 C ATOM 231 O PHE A 15 8.856 -0.752 -0.032 1.00 0.00 O ATOM 232 CB PHE A 15 5.976 -2.284 -1.028 1.00 0.00 C ATOM 233 CG PHE A 15 5.772 -3.779 -1.084 1.00 0.00 C ATOM 234 CD1 PHE A 15 6.712 -4.590 -1.734 1.00 0.00 C ATOM 235 CD2 PHE A 15 4.644 -4.356 -0.489 1.00 0.00 C ATOM 236 CE1 PHE A 15 6.523 -5.976 -1.786 1.00 0.00 C ATOM 237 CE2 PHE A 15 4.455 -5.742 -0.541 1.00 0.00 C ATOM 238 CZ PHE A 15 5.395 -6.552 -1.190 1.00 0.00 C ATOM 0 H PHE A 15 4.790 -1.642 0.946 1.00 0.00 H new ATOM 0 HA PHE A 15 7.455 -2.729 0.517 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.012 -1.775 -1.013 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.502 -1.944 -1.920 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.582 -4.146 -2.195 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.919 -3.731 0.011 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.248 -6.601 -2.286 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.585 -6.186 -0.081 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.250 -7.621 -1.231 1.00 0.00 H new ATOM 248 N THR A 16 7.026 0.444 -0.242 1.00 0.00 N ATOM 249 CA THR A 16 7.811 1.686 -0.495 1.00 0.00 C ATOM 250 C THR A 16 8.762 1.956 0.675 1.00 0.00 C ATOM 251 O THR A 16 9.949 2.138 0.493 1.00 0.00 O ATOM 252 CB THR A 16 6.768 2.798 -0.605 1.00 0.00 C ATOM 253 OG1 THR A 16 5.970 2.584 -1.761 1.00 0.00 O ATOM 254 CG2 THR A 16 7.471 4.153 -0.711 1.00 0.00 C ATOM 0 H THR A 16 6.013 0.562 -0.251 1.00 0.00 H new ATOM 0 HA THR A 16 8.424 1.612 -1.393 1.00 0.00 H new ATOM 0 HB THR A 16 6.134 2.790 0.281 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.246 1.959 -1.548 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.726 4.944 -0.789 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.082 4.316 0.177 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.107 4.165 -1.596 1.00 0.00 H new ATOM 262 N GLN A 17 8.250 1.984 1.874 1.00 0.00 N ATOM 263 CA GLN A 17 9.126 2.242 3.054 1.00 0.00 C ATOM 264 C GLN A 17 10.181 1.140 3.180 1.00 0.00 C ATOM 265 O GLN A 17 11.363 1.407 3.271 1.00 0.00 O ATOM 266 CB GLN A 17 8.183 2.224 4.258 1.00 0.00 C ATOM 267 CG GLN A 17 8.369 3.505 5.071 1.00 0.00 C ATOM 268 CD GLN A 17 9.332 3.242 6.229 1.00 0.00 C ATOM 269 OE1 GLN A 17 9.214 2.248 6.919 1.00 0.00 O ATOM 270 NE2 GLN A 17 10.288 4.095 6.475 1.00 0.00 N ATOM 0 H GLN A 17 7.263 1.840 2.089 1.00 0.00 H new ATOM 0 HA GLN A 17 9.663 3.187 2.972 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.149 2.141 3.922 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.387 1.353 4.880 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.759 4.299 4.434 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.408 3.847 5.455 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.388 4.929 5.897 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.935 3.927 7.245 1.00 0.00 H new