USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= 0.443 (180deg=0.276) USER MOD Single : A 13 ASN : amide:sc= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 17 ASN : amide:sc= 0.555 K(o=0.56,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.407 5.166 5.100 1.00 0.00 N ATOM 63 CA GLY A 5 5.295 6.635 5.152 1.00 0.00 C ATOM 64 C GLY A 5 4.338 7.177 4.086 1.00 0.00 C ATOM 65 O GLY A 5 4.742 7.989 3.254 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.946 6.937 6.139 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.281 7.079 5.013 1.00 0.00 H new ATOM 69 N VAL A 6 3.087 6.699 4.096 1.00 0.00 N ATOM 70 CA VAL A 6 2.064 6.976 3.059 1.00 0.00 C ATOM 71 C VAL A 6 0.647 6.547 3.478 1.00 0.00 C ATOM 72 O VAL A 6 -0.308 7.282 3.239 1.00 0.00 O ATOM 73 CB VAL A 6 2.477 6.381 1.675 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.785 5.072 1.241 1.00 0.00 C ATOM 75 CG2 VAL A 6 2.287 7.427 0.566 1.00 0.00 C ATOM 0 H VAL A 6 2.742 6.093 4.841 1.00 0.00 H new ATOM 0 HA VAL A 6 2.021 8.060 2.949 1.00 0.00 H new ATOM 0 HB VAL A 6 3.524 6.114 1.822 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.161 4.768 0.264 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.996 4.290 1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.708 5.232 1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.579 6.998 -0.393 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.240 7.728 0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.907 8.298 0.777 1.00 0.00 H new ATOM 85 N GLY A 7 0.509 5.378 4.126 1.00 0.00 N ATOM 86 CA GLY A 7 -0.785 4.872 4.629 1.00 0.00 C ATOM 87 C GLY A 7 -1.695 4.299 3.533 1.00 0.00 C ATOM 88 O GLY A 7 -2.917 4.411 3.632 1.00 0.00 O ATOM 0 H GLY A 7 1.292 4.754 4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.597 4.098 5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.309 5.682 5.136 1.00 0.00 H new ATOM 92 N GLN A 8 -1.083 3.724 2.489 1.00 0.00 N ATOM 93 CA GLN A 8 -1.683 3.283 1.219 1.00 0.00 C ATOM 94 C GLN A 8 -2.411 4.436 0.469 1.00 0.00 C ATOM 95 O GLN A 8 -3.629 4.580 0.553 1.00 0.00 O ATOM 96 CB GLN A 8 -2.571 2.020 1.395 1.00 0.00 C ATOM 97 CG GLN A 8 -1.850 0.656 1.283 1.00 0.00 C ATOM 98 CD GLN A 8 -1.274 0.159 2.611 1.00 0.00 C ATOM 99 OE1 GLN A 8 -1.956 -0.462 3.413 1.00 0.00 O ATOM 100 NE2 GLN A 8 -0.007 0.392 2.894 1.00 0.00 N ATOM 0 H GLN A 8 -0.080 3.540 2.510 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.857 2.985 0.573 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.053 2.073 2.371 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.363 2.051 0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.551 -0.086 0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.043 0.739 0.555 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.576 0.909 2.236 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.390 0.055 3.771 1.00 0.00 H new ATOM 107 N SER A 9 -1.680 5.238 -0.322 1.00 0.00 N ATOM 108 CA SER A 9 -2.249 6.284 -1.216 1.00 0.00 C ATOM 109 C SER A 9 -2.158 5.933 -2.724 1.00 0.00 C ATOM 110 O SER A 9 -2.523 6.734 -3.587 1.00 0.00 O ATOM 111 CB SER A 9 -1.541 7.629 -0.970 1.00 0.00 C ATOM 112 OG SER A 9 -1.708 8.078 0.373 1.00 0.00 O ATOM 0 H SER A 9 -0.662 5.185 -0.366 1.00 0.00 H new ATOM 0 HA SER A 9 -3.308 6.349 -0.967 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.478 7.526 -1.189 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.936 8.379 -1.656 1.00 0.00 H new ATOM 0 HG SER A 9 -1.244 8.933 0.492 1.00 0.00 H new ATOM 118 N TRP A 10 -1.644 4.741 -3.051 1.00 0.00 N ATOM 119 CA TRP A 10 -1.268 4.277 -4.395 1.00 0.00 C ATOM 120 C TRP A 10 -2.461 4.137 -5.376 1.00 0.00 C ATOM 121 O TRP A 10 -2.386 4.652 -6.491 1.00 0.00 O ATOM 122 CB TRP A 10 -0.487 2.963 -4.202 1.00 0.00 C ATOM 123 CG TRP A 10 -1.244 1.876 -3.497 1.00 0.00 C ATOM 124 CD1 TRP A 10 -1.455 1.762 -2.166 1.00 0.00 C ATOM 125 CD2 TRP A 10 -1.909 0.722 -4.078 1.00 0.00 C ATOM 126 NE1 TRP A 10 -2.321 0.723 -1.914 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.589 0.017 -3.050 1.00 0.00 C ATOM 128 CE3 TRP A 10 -2.038 0.219 -5.380 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -3.356 -1.123 -3.280 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -2.767 -0.958 -5.618 1.00 0.00 C ATOM 131 CH2 TRP A 10 -3.430 -1.631 -4.581 1.00 0.00 C ATOM 0 H TRP A 10 -1.468 4.030 -2.341 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.647 5.029 -4.882 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.177 2.595 -5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.422 3.177 -3.639 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.009 2.394 -1.412 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.712 0.508 -0.997 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.574 0.739 -6.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.883 -1.605 -2.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.818 -1.354 -6.622 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.991 -2.531 -4.785 1.00 0.00 H new ATOM 141 N LYS A 11 -3.553 3.491 -4.934 1.00 0.00 N ATOM 142 CA LYS A 11 -4.903 3.392 -5.562 1.00 0.00 C ATOM 143 C LYS A 11 -5.903 2.634 -4.656 1.00 0.00 C ATOM 144 O LYS A 11 -7.065 3.030 -4.562 1.00 0.00 O ATOM 145 CB LYS A 11 -4.921 2.891 -7.034 1.00 0.00 C ATOM 146 CG LYS A 11 -4.725 1.381 -7.220 1.00 0.00 C ATOM 147 CD LYS A 11 -6.024 0.559 -7.276 1.00 0.00 C ATOM 148 CE LYS A 11 -5.741 -0.906 -6.896 1.00 0.00 C ATOM 149 NZ LYS A 11 -6.972 -1.737 -6.959 1.00 0.00 N ATOM 0 H LYS A 11 -3.523 2.977 -4.053 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.245 4.424 -5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.872 3.174 -7.484 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.139 3.412 -7.586 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.166 1.213 -8.141 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.110 1.006 -6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.762 0.983 -6.595 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.451 0.607 -8.278 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.989 -1.318 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.325 -0.947 -5.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.710 -2.743 -7.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.551 -1.565 -6.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.517 -1.486 -7.808 1.00 0.00 H new ATOM 159 N GLU A 12 -5.417 1.573 -3.990 1.00 0.00 N ATOM 160 CA GLU A 12 -6.031 0.787 -2.897 1.00 0.00 C ATOM 161 C GLU A 12 -6.858 -0.441 -3.318 1.00 0.00 C ATOM 162 O GLU A 12 -7.442 -0.478 -4.399 1.00 0.00 O ATOM 163 CB GLU A 12 -6.746 1.655 -1.855 1.00 0.00 C ATOM 164 CG GLU A 12 -5.754 2.669 -1.271 1.00 0.00 C ATOM 165 CD GLU A 12 -6.407 3.371 -0.069 1.00 0.00 C ATOM 166 OE1 GLU A 12 -6.447 2.779 1.038 1.00 0.00 O ATOM 167 OE2 GLU A 12 -6.956 4.487 -0.241 1.00 0.00 O ATOM 0 H GLU A 12 -4.495 1.205 -4.223 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.163 0.345 -2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.587 2.175 -2.314 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.153 1.029 -1.061 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.839 2.165 -0.961 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.474 3.401 -2.028 1.00 0.00 H new ATOM 172 N ASN A 13 -6.841 -1.455 -2.435 1.00 0.00 N ATOM 173 CA ASN A 13 -7.334 -2.840 -2.565 1.00 0.00 C ATOM 174 C ASN A 13 -6.213 -3.763 -3.103 1.00 0.00 C ATOM 175 O ASN A 13 -6.110 -3.976 -4.314 1.00 0.00 O ATOM 176 CB ASN A 13 -8.661 -2.951 -3.344 1.00 0.00 C ATOM 177 CG ASN A 13 -9.318 -4.317 -3.161 1.00 0.00 C ATOM 178 OD1 ASN A 13 -10.219 -4.490 -2.348 1.00 0.00 O ATOM 179 ND2 ASN A 13 -8.888 -5.329 -3.896 1.00 0.00 N ATOM 0 H ASN A 13 -6.437 -1.309 -1.510 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.592 -3.193 -1.567 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.345 -2.172 -3.008 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.475 -2.777 -4.404 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.306 -6.253 -3.786 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.138 -5.186 -4.573 1.00 0.00 H new ATOM 198 N PRO A 15 -2.143 -3.968 -2.229 1.00 0.00 N ATOM 199 CA PRO A 15 -0.936 -3.314 -2.736 1.00 0.00 C ATOM 200 C PRO A 15 0.116 -4.348 -3.153 1.00 0.00 C ATOM 201 O PRO A 15 0.412 -5.286 -2.410 1.00 0.00 O ATOM 202 CB PRO A 15 -0.426 -2.395 -1.615 1.00 0.00 C ATOM 203 CG PRO A 15 -0.977 -3.056 -0.351 1.00 0.00 C ATOM 204 CD PRO A 15 -2.290 -3.695 -0.805 1.00 0.00 C ATOM 0 HA PRO A 15 -1.151 -2.731 -3.631 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.663 -2.342 -1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.794 -1.375 -1.730 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.286 -3.802 0.042 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.142 -2.326 0.441 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.487 -4.613 -0.252 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.131 -3.026 -0.622 1.00 0.00 H new ATOM 209 N LEU A 16 0.706 -4.138 -4.335 1.00 0.00 N ATOM 210 CA LEU A 16 1.763 -4.974 -4.914 1.00 0.00 C ATOM 211 C LEU A 16 2.518 -4.197 -5.996 1.00 0.00 C ATOM 212 O LEU A 16 1.918 -3.644 -6.920 1.00 0.00 O ATOM 213 CB LEU A 16 1.149 -6.256 -5.505 1.00 0.00 C ATOM 214 CG LEU A 16 2.140 -7.298 -6.060 1.00 0.00 C ATOM 215 CD1 LEU A 16 2.956 -7.951 -4.937 1.00 0.00 C ATOM 216 CD2 LEU A 16 1.373 -8.384 -6.828 1.00 0.00 C ATOM 0 H LEU A 16 0.452 -3.354 -4.936 1.00 0.00 H new ATOM 0 HA LEU A 16 2.469 -5.250 -4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.548 -6.734 -4.732 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.469 -5.970 -6.307 1.00 0.00 H new ATOM 0 HG LEU A 16 2.829 -6.782 -6.728 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.644 -8.680 -5.364 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.522 -7.186 -4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.282 -8.452 -4.242 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.077 -9.119 -7.219 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.670 -8.876 -6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.827 -7.929 -7.654 1.00 0.00 H new ATOM 227 N ASN A 17 3.847 -4.189 -5.871 1.00 0.00 N ATOM 228 CA ASN A 17 4.749 -3.421 -6.758 1.00 0.00 C ATOM 229 C ASN A 17 6.262 -3.704 -6.676 1.00 0.00 C ATOM 230 O ASN A 17 7.038 -3.095 -7.414 1.00 0.00 O ATOM 231 CB ASN A 17 4.483 -1.905 -6.566 1.00 0.00 C ATOM 232 CG ASN A 17 4.381 -1.130 -7.884 1.00 0.00 C ATOM 233 OD1 ASN A 17 3.341 -0.576 -8.220 1.00 0.00 O ATOM 234 ND2 ASN A 17 5.444 -1.059 -8.667 1.00 0.00 N ATOM 0 H ASN A 17 4.339 -4.716 -5.149 1.00 0.00 H new ATOM 0 HA ASN A 17 4.491 -3.774 -7.756 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.558 -1.775 -6.005 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.284 -1.477 -5.963 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.396 -0.545 -9.547 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.312 -1.519 -8.392 1.00 0.00 H new ATOM 240 N VAL A 18 6.694 -4.599 -5.789 1.00 0.00 N ATOM 241 CA VAL A 18 8.117 -4.802 -5.435 1.00 0.00 C ATOM 242 C VAL A 18 8.401 -6.255 -5.009 1.00 0.00 C ATOM 243 O VAL A 18 9.404 -6.824 -5.443 1.00 0.00 O ATOM 244 CB VAL A 18 8.485 -3.807 -4.301 1.00 0.00 C ATOM 245 CG1 VAL A 18 9.768 -4.166 -3.526 1.00 0.00 C ATOM 246 CG2 VAL A 18 8.646 -2.357 -4.798 1.00 0.00 C ATOM 0 H VAL A 18 6.062 -5.219 -5.282 1.00 0.00 H new ATOM 0 HA VAL A 18 8.735 -4.613 -6.313 1.00 0.00 H new ATOM 0 HB VAL A 18 7.630 -3.889 -3.629 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.948 -3.418 -2.754 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.651 -5.145 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.614 -4.189 -4.213 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.903 -1.711 -3.958 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.439 -2.314 -5.545 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.710 -2.019 -5.243 1.00 0.00 H new ATOM 256 N SER A 19 7.509 -6.856 -4.203 1.00 0.00 N ATOM 257 CA SER A 19 7.664 -8.213 -3.627 1.00 0.00 C ATOM 258 C SER A 19 6.326 -8.944 -3.480 1.00 0.00 C ATOM 259 O SER A 19 5.463 -8.469 -2.707 1.00 0.00 O ATOM 260 CB SER A 19 8.341 -8.158 -2.250 1.00 0.00 C ATOM 261 OG SER A 19 9.707 -7.785 -2.379 1.00 0.00 O ATOM 262 OXT SER A 19 6.154 -9.998 -4.135 1.00 0.00 O ATOM 0 H SER A 19 6.638 -6.405 -3.924 1.00 0.00 H new ATOM 0 HA SER A 19 8.289 -8.764 -4.330 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.822 -7.443 -1.612 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.268 -9.131 -1.764 1.00 0.00 H new ATOM 0 HG SER A 19 10.123 -7.753 -1.492 1.00 0.00 H new