USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 59 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 ASP N :NH3+ -141:sc= -9.61! (180deg=-13.3!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.932 K(o=-0.93,f=-2!) USER MOD Single : A 9 SER OG : rot 180:sc= -1.46! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.054 -1.108 2.576 1.00 0.00 N ATOM 2 CA ASP A 1 -4.075 -1.835 1.787 1.00 0.00 C ATOM 3 C ASP A 1 -4.453 -1.749 0.306 1.00 0.00 C ATOM 4 O ASP A 1 -5.118 -2.640 -0.221 1.00 0.00 O ATOM 5 CB ASP A 1 -4.039 -3.314 2.180 1.00 0.00 C ATOM 6 CG ASP A 1 -5.246 -3.798 2.985 1.00 0.00 C ATOM 7 OD1 ASP A 1 -6.324 -3.187 2.815 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.065 -4.769 3.752 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.572 -0.599 3.344 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.552 -0.426 1.969 1.00 0.00 H new ATOM 0 H3 ASP A 1 -5.740 -1.777 2.981 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.097 -1.389 1.969 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.962 -3.914 1.273 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -3.136 -3.498 2.762 1.00 0.00 H new ATOM 12 N LYS A 2 -4.013 -0.669 -0.322 1.00 0.00 N ATOM 13 CA LYS A 2 -4.297 -0.455 -1.730 1.00 0.00 C ATOM 14 C LYS A 2 -3.910 0.975 -2.112 1.00 0.00 C ATOM 15 O LYS A 2 -4.772 1.845 -2.226 1.00 0.00 O ATOM 16 CB LYS A 2 -5.754 -0.802 -2.042 1.00 0.00 C ATOM 17 CG LYS A 2 -5.855 -2.148 -2.762 1.00 0.00 C ATOM 18 CD LYS A 2 -7.229 -2.784 -2.544 1.00 0.00 C ATOM 19 CE LYS A 2 -7.262 -3.590 -1.244 1.00 0.00 C ATOM 20 NZ LYS A 2 -8.454 -4.465 -1.206 1.00 0.00 N ATOM 0 H LYS A 2 -3.462 0.067 0.119 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.696 -1.124 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.329 -0.836 -1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.193 -0.020 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.680 -2.008 -3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.078 -2.819 -2.397 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.992 -2.007 -2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.470 -3.434 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.358 -4.193 -1.160 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.273 -2.913 -0.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.460 -5.005 -0.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.314 -3.883 -1.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.427 -5.124 -2.010 1.00 0.00 H new ATOM 30 N ASN A 3 -2.614 1.174 -2.300 1.00 0.00 N ATOM 31 CA ASN A 3 -2.102 2.483 -2.667 1.00 0.00 C ATOM 32 C ASN A 3 -2.204 3.422 -1.463 1.00 0.00 C ATOM 33 O ASN A 3 -1.483 4.415 -1.383 1.00 0.00 O ATOM 34 CB ASN A 3 -2.917 3.092 -3.810 1.00 0.00 C ATOM 35 CG ASN A 3 -3.437 4.481 -3.434 1.00 0.00 C ATOM 36 OD1 ASN A 3 -4.277 4.642 -2.563 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.895 5.471 -4.137 1.00 0.00 N ATOM 0 H ASN A 3 -1.902 0.450 -2.205 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.066 2.363 -2.985 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.299 3.161 -4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.756 2.439 -4.051 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.177 6.435 -3.961 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.197 5.266 -4.852 1.00 0.00 H new ATOM 43 N GLY A 4 -3.105 3.073 -0.556 1.00 0.00 N ATOM 44 CA GLY A 4 -3.310 3.871 0.641 1.00 0.00 C ATOM 45 C GLY A 4 -1.988 4.106 1.376 1.00 0.00 C ATOM 46 O GLY A 4 -1.856 5.067 2.132 1.00 0.00 O ATOM 0 H GLY A 4 -3.701 2.248 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.756 4.829 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.014 3.366 1.303 1.00 0.00 H new ATOM 50 N ASP A 5 -1.043 3.210 1.129 1.00 0.00 N ATOM 51 CA ASP A 5 0.262 3.307 1.759 1.00 0.00 C ATOM 52 C ASP A 5 1.327 3.529 0.683 1.00 0.00 C ATOM 53 O ASP A 5 1.967 4.577 0.645 1.00 0.00 O ATOM 54 CB ASP A 5 0.609 2.020 2.510 1.00 0.00 C ATOM 55 CG ASP A 5 1.878 2.089 3.361 1.00 0.00 C ATOM 56 OD1 ASP A 5 2.970 2.047 2.755 1.00 0.00 O ATOM 57 OD2 ASP A 5 1.727 2.184 4.598 1.00 0.00 O ATOM 0 H ASP A 5 -1.156 2.414 0.501 1.00 0.00 H new ATOM 0 HA ASP A 5 0.236 4.139 2.463 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.229 1.757 3.155 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.719 1.213 1.786 1.00 0.00 H new ATOM 61 N GLY A 6 1.485 2.522 -0.165 1.00 0.00 N ATOM 62 CA GLY A 6 2.461 2.593 -1.238 1.00 0.00 C ATOM 63 C GLY A 6 1.848 2.147 -2.567 1.00 0.00 C ATOM 64 O GLY A 6 2.020 2.810 -3.588 1.00 0.00 O ATOM 0 H GLY A 6 0.953 1.653 -0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.833 3.614 -1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.317 1.962 -0.998 1.00 0.00 H new ATOM 68 N GLU A 7 1.146 1.025 -2.510 1.00 0.00 N ATOM 69 CA GLU A 7 0.506 0.481 -3.698 1.00 0.00 C ATOM 70 C GLU A 7 -0.652 -0.437 -3.303 1.00 0.00 C ATOM 71 O GLU A 7 -1.315 -1.011 -4.165 1.00 0.00 O ATOM 72 CB GLU A 7 1.518 -0.258 -4.575 1.00 0.00 C ATOM 73 CG GLU A 7 2.604 0.692 -5.081 1.00 0.00 C ATOM 74 CD GLU A 7 1.996 1.836 -5.896 1.00 0.00 C ATOM 75 OE1 GLU A 7 0.852 1.651 -6.366 1.00 0.00 O ATOM 76 OE2 GLU A 7 2.687 2.869 -6.030 1.00 0.00 O ATOM 0 H GLU A 7 1.006 0.477 -1.661 1.00 0.00 H new ATOM 0 HA GLU A 7 0.104 1.308 -4.283 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.975 -1.067 -4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.006 -0.714 -5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.159 1.098 -4.236 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.316 0.141 -5.696 1.00 0.00 H new ATOM 81 N VAL A 8 -0.860 -0.547 -1.999 1.00 0.00 N ATOM 82 CA VAL A 8 -1.928 -1.385 -1.480 1.00 0.00 C ATOM 83 C VAL A 8 -2.300 -0.916 -0.072 1.00 0.00 C ATOM 84 O VAL A 8 -2.458 -1.731 0.836 1.00 0.00 O ATOM 85 CB VAL A 8 -1.509 -2.856 -1.530 1.00 0.00 C ATOM 86 CG1 VAL A 8 -2.717 -3.763 -1.767 1.00 0.00 C ATOM 87 CG2 VAL A 8 -0.434 -3.085 -2.594 1.00 0.00 C ATOM 0 H VAL A 8 -0.307 -0.070 -1.287 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.821 -1.294 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.081 -3.115 -0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.391 -4.803 -1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.435 -3.632 -0.957 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.188 -3.502 -2.715 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.155 -4.138 -2.608 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.823 -2.800 -3.571 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.443 -2.480 -2.362 1.00 0.00 H new ATOM 97 N SER A 9 -2.428 0.395 0.065 1.00 0.00 N ATOM 98 CA SER A 9 -2.779 0.982 1.348 1.00 0.00 C ATOM 99 C SER A 9 -1.997 0.294 2.469 1.00 0.00 C ATOM 100 O SER A 9 -2.509 0.129 3.576 1.00 0.00 O ATOM 101 CB SER A 9 -4.283 0.880 1.608 1.00 0.00 C ATOM 102 OG SER A 9 -5.042 1.597 0.640 1.00 0.00 O ATOM 0 H SER A 9 -2.295 1.068 -0.690 1.00 0.00 H new ATOM 0 HA SER A 9 -2.514 2.039 1.325 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.582 -0.168 1.599 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.506 1.267 2.602 1.00 0.00 H new ATOM 0 HG SER A 9 -5.997 1.506 0.840 1.00 0.00 H new ATOM 107 N PHE A 10 -0.772 -0.089 2.145 1.00 0.00 N ATOM 108 CA PHE A 10 0.084 -0.755 3.111 1.00 0.00 C ATOM 109 C PHE A 10 0.382 -2.193 2.681 1.00 0.00 C ATOM 110 O PHE A 10 1.484 -2.694 2.896 1.00 0.00 O ATOM 111 CB PHE A 10 -0.674 -0.780 4.439 1.00 0.00 C ATOM 112 CG PHE A 10 -1.483 -2.057 4.670 1.00 0.00 C ATOM 113 CD1 PHE A 10 -0.855 -3.264 4.708 1.00 0.00 C ATOM 114 CD2 PHE A 10 -2.831 -1.987 4.838 1.00 0.00 C ATOM 115 CE1 PHE A 10 -1.606 -4.450 4.920 1.00 0.00 C ATOM 116 CE2 PHE A 10 -3.583 -3.173 5.052 1.00 0.00 C ATOM 117 CZ PHE A 10 -2.955 -4.380 5.089 1.00 0.00 C ATOM 0 H PHE A 10 -0.351 0.049 1.226 1.00 0.00 H new ATOM 0 HA PHE A 10 1.033 -0.225 3.194 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.039 -0.661 5.255 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.347 0.076 4.477 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.216 -3.320 4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.330 -1.029 4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.107 -5.408 4.947 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.653 -3.117 5.185 1.00 0.00 H new ATOM 0 HZ PHE A 10 -3.527 -5.282 5.252 1.00 0.00 H new ATOM 126 N GLU A 11 -0.621 -2.817 2.080 1.00 0.00 N ATOM 127 CA GLU A 11 -0.482 -4.187 1.617 1.00 0.00 C ATOM 128 C GLU A 11 0.670 -4.294 0.615 1.00 0.00 C ATOM 129 O GLU A 11 0.969 -5.381 0.121 1.00 0.00 O ATOM 130 CB GLU A 11 -1.789 -4.696 1.007 1.00 0.00 C ATOM 131 CG GLU A 11 -1.524 -5.821 0.004 1.00 0.00 C ATOM 132 CD GLU A 11 -0.848 -7.013 0.684 1.00 0.00 C ATOM 133 OE1 GLU A 11 -0.955 -7.094 1.927 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.238 -7.817 -0.054 1.00 0.00 O ATOM 0 H GLU A 11 -1.534 -2.398 1.903 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.251 -4.818 2.475 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.447 -5.056 1.797 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.307 -3.875 0.510 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.464 -6.140 -0.447 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.892 -5.452 -0.804 1.00 0.00 H new ATOM 139 N GLU A 12 1.285 -3.152 0.345 1.00 0.00 N ATOM 140 CA GLU A 12 2.397 -3.103 -0.589 1.00 0.00 C ATOM 141 C GLU A 12 3.708 -2.851 0.159 1.00 0.00 C ATOM 142 O GLU A 12 3.700 -2.584 1.360 1.00 0.00 O ATOM 143 CB GLU A 12 2.165 -2.039 -1.664 1.00 0.00 C ATOM 144 CG GLU A 12 3.431 -1.212 -1.898 1.00 0.00 C ATOM 145 CD GLU A 12 4.579 -2.095 -2.392 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.329 -2.876 -3.334 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.680 -1.969 -1.812 1.00 0.00 O ATOM 0 H GLU A 12 1.034 -2.253 0.757 1.00 0.00 H new ATOM 0 HA GLU A 12 2.467 -4.068 -1.090 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.861 -2.518 -2.595 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.348 -1.383 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.229 -0.430 -2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.722 -0.715 -0.972 1.00 0.00 H new TER 152 GLU A 12