USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 95 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 ARG N :NH3+ -171:sc= 0 (180deg=-0.0731) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 11 HIS : no HD1:sc=-0.00777 X(o=-0.0078,f=0) USER MOD Single : A 12 ASN : amide:sc= 0.391 K(o=0.39,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.643 -1.891 -6.367 1.00 5.33 N ATOM 2 CA ARG A 1 1.217 -2.160 -4.973 1.00 4.32 C ATOM 3 C ARG A 1 2.248 -3.021 -4.259 1.00 4.18 C ATOM 4 O ARG A 1 2.294 -4.237 -4.439 1.00 4.74 O ATOM 5 CB ARG A 1 -0.150 -2.847 -4.957 1.00 4.91 C ATOM 6 CG ARG A 1 -1.285 -1.944 -5.407 1.00 5.44 C ATOM 7 CD ARG A 1 -2.620 -2.670 -5.399 1.00 6.11 C ATOM 8 NE ARG A 1 -3.015 -3.092 -4.057 1.00 6.79 N ATOM 9 CZ ARG A 1 -3.187 -4.365 -3.691 1.00 7.57 C ATOM 10 NH1 ARG A 1 -2.954 -5.349 -4.553 1.00 7.74 N ATOM 11 NH2 ARG A 1 -3.587 -4.650 -2.460 1.00 8.39 N ATOM 0 H1 ARG A 1 1.012 -1.182 -6.792 1.00 5.33 H new ATOM 0 H2 ARG A 1 2.619 -1.531 -6.369 1.00 5.33 H new ATOM 0 H3 ARG A 1 1.598 -2.771 -6.920 1.00 5.33 H new ATOM 0 HA ARG A 1 1.135 -1.209 -4.447 1.00 4.32 H new ATOM 0 HB2 ARG A 1 -0.115 -3.724 -5.604 1.00 4.91 H new ATOM 0 HB3 ARG A 1 -0.357 -3.203 -3.948 1.00 4.91 H new ATOM 0 HG2 ARG A 1 -1.340 -1.075 -4.752 1.00 5.44 H new ATOM 0 HG3 ARG A 1 -1.079 -1.573 -6.411 1.00 5.44 H new ATOM 0 HD2 ARG A 1 -3.388 -2.017 -5.813 1.00 6.11 H new ATOM 0 HD3 ARG A 1 -2.560 -3.543 -6.049 1.00 6.11 H new ATOM 0 HE ARG A 1 -3.169 -2.368 -3.355 1.00 6.79 H new ATOM 0 HH11 ARG A 1 -2.642 -5.134 -5.500 1.00 7.74 H new ATOM 0 HH12 ARG A 1 -3.087 -6.319 -4.268 1.00 7.74 H new ATOM 0 HH21 ARG A 1 -3.763 -3.898 -1.794 1.00 8.39 H new ATOM 0 HH22 ARG A 1 -3.719 -5.622 -2.179 1.00 8.39 H new ATOM 27 N LEU A 2 3.062 -2.370 -3.443 1.00 3.65 N ATOM 28 CA LEU A 2 4.148 -3.015 -2.725 1.00 3.53 C ATOM 29 C LEU A 2 4.714 -2.041 -1.700 1.00 2.73 C ATOM 30 O LEU A 2 5.157 -0.951 -2.066 1.00 3.21 O ATOM 31 CB LEU A 2 5.243 -3.457 -3.701 1.00 3.90 C ATOM 32 CG LEU A 2 6.444 -4.174 -3.076 1.00 4.38 C ATOM 33 CD1 LEU A 2 6.001 -5.424 -2.334 1.00 5.35 C ATOM 34 CD2 LEU A 2 7.466 -4.526 -4.147 1.00 4.39 C ATOM 0 H LEU A 2 2.986 -1.370 -3.259 1.00 3.65 H new ATOM 0 HA LEU A 2 3.770 -3.901 -2.214 1.00 3.53 H new ATOM 0 HB2 LEU A 2 4.796 -4.117 -4.444 1.00 3.90 H new ATOM 0 HB3 LEU A 2 5.606 -2.578 -4.233 1.00 3.90 H new ATOM 0 HG LEU A 2 6.909 -3.499 -2.358 1.00 4.38 H new ATOM 0 HD11 LEU A 2 6.871 -5.916 -1.899 1.00 5.35 H new ATOM 0 HD12 LEU A 2 5.305 -5.149 -1.541 1.00 5.35 H new ATOM 0 HD13 LEU A 2 5.509 -6.104 -3.029 1.00 5.35 H new ATOM 0 HD21 LEU A 2 8.314 -5.035 -3.688 1.00 4.39 H new ATOM 0 HD22 LEU A 2 7.007 -5.181 -4.887 1.00 4.39 H new ATOM 0 HD23 LEU A 2 7.811 -3.614 -4.634 1.00 4.39 H new ATOM 46 N VAL A 3 4.665 -2.428 -0.424 1.00 1.81 N ATOM 47 CA VAL A 3 5.156 -1.593 0.676 1.00 1.16 C ATOM 48 C VAL A 3 4.202 -0.422 0.941 1.00 0.79 C ATOM 49 O VAL A 3 3.756 0.250 0.010 1.00 1.09 O ATOM 50 CB VAL A 3 6.590 -1.070 0.397 1.00 1.42 C ATOM 51 CG1 VAL A 3 7.045 -0.086 1.463 1.00 2.24 C ATOM 52 CG2 VAL A 3 7.568 -2.231 0.307 1.00 2.32 C ATOM 0 H VAL A 3 4.285 -3.326 -0.124 1.00 1.81 H new ATOM 0 HA VAL A 3 5.195 -2.218 1.568 1.00 1.16 H new ATOM 0 HB VAL A 3 6.569 -0.544 -0.557 1.00 1.42 H new ATOM 0 HG11 VAL A 3 8.053 0.258 1.234 1.00 2.24 H new ATOM 0 HG12 VAL A 3 6.366 0.767 1.484 1.00 2.24 H new ATOM 0 HG13 VAL A 3 7.042 -0.577 2.436 1.00 2.24 H new ATOM 0 HG21 VAL A 3 8.570 -1.849 0.111 1.00 2.32 H new ATOM 0 HG22 VAL A 3 7.567 -2.781 1.248 1.00 2.32 H new ATOM 0 HG23 VAL A 3 7.269 -2.897 -0.503 1.00 2.32 H new ATOM 62 N PRO A 4 3.852 -0.178 2.221 1.00 1.19 N ATOM 63 CA PRO A 4 2.937 0.907 2.607 1.00 1.55 C ATOM 64 C PRO A 4 3.504 2.291 2.294 1.00 1.20 C ATOM 65 O PRO A 4 4.132 2.929 3.141 1.00 1.69 O ATOM 66 CB PRO A 4 2.771 0.720 4.120 1.00 2.47 C ATOM 67 CG PRO A 4 3.978 -0.040 4.545 1.00 2.67 C ATOM 68 CD PRO A 4 4.318 -0.941 3.394 1.00 1.97 C ATOM 0 HA PRO A 4 1.998 0.858 2.056 1.00 1.55 H new ATOM 0 HB2 PRO A 4 2.708 1.680 4.632 1.00 2.47 H new ATOM 0 HB3 PRO A 4 1.857 0.173 4.353 1.00 2.47 H new ATOM 0 HG2 PRO A 4 4.804 0.633 4.772 1.00 2.67 H new ATOM 0 HG3 PRO A 4 3.779 -0.617 5.448 1.00 2.67 H new ATOM 0 HD2 PRO A 4 5.388 -1.144 3.344 1.00 1.97 H new ATOM 0 HD3 PRO A 4 3.814 -1.904 3.474 1.00 1.97 H new ATOM 76 N SER A 5 3.285 2.742 1.072 1.00 0.70 N ATOM 77 CA SER A 5 3.749 4.045 0.641 1.00 1.12 C ATOM 78 C SER A 5 2.773 4.627 -0.372 1.00 0.92 C ATOM 79 O SER A 5 2.496 4.012 -1.403 1.00 1.52 O ATOM 80 CB SER A 5 5.147 3.927 0.028 1.00 1.85 C ATOM 81 OG SER A 5 5.715 5.203 -0.210 1.00 2.58 O ATOM 0 H SER A 5 2.783 2.218 0.355 1.00 0.70 H new ATOM 0 HA SER A 5 3.803 4.711 1.502 1.00 1.12 H new ATOM 0 HB2 SER A 5 5.793 3.358 0.697 1.00 1.85 H new ATOM 0 HB3 SER A 5 5.090 3.372 -0.908 1.00 1.85 H new ATOM 0 HG SER A 5 6.608 5.096 -0.600 1.00 2.58 H new ATOM 87 N GLY A 6 2.240 5.798 -0.063 1.00 0.53 N ATOM 88 CA GLY A 6 1.289 6.436 -0.947 1.00 0.54 C ATOM 89 C GLY A 6 -0.139 6.080 -0.589 1.00 0.40 C ATOM 90 O GLY A 6 -0.365 5.262 0.304 1.00 0.40 O ATOM 0 H GLY A 6 2.450 6.320 0.788 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.417 7.517 -0.899 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.491 6.137 -1.975 1.00 0.54 H new ATOM 94 N PRO A 7 -1.126 6.689 -1.252 1.00 0.49 N ATOM 95 CA PRO A 7 -2.528 6.401 -1.001 1.00 0.53 C ATOM 96 C PRO A 7 -3.038 5.230 -1.829 1.00 0.57 C ATOM 97 O PRO A 7 -2.749 5.115 -3.025 1.00 0.78 O ATOM 98 CB PRO A 7 -3.221 7.703 -1.387 1.00 0.79 C ATOM 99 CG PRO A 7 -2.335 8.341 -2.416 1.00 0.90 C ATOM 100 CD PRO A 7 -0.960 7.722 -2.287 1.00 0.71 C ATOM 0 HA PRO A 7 -2.714 6.100 0.030 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -4.216 7.513 -1.790 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.346 8.352 -0.521 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -2.734 8.180 -3.417 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -2.285 9.419 -2.262 1.00 0.90 H new ATOM 0 HD2 PRO A 7 -0.627 7.290 -3.231 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.215 8.463 -1.995 1.00 0.71 H new ATOM 108 N ASN A 8 -3.823 4.384 -1.174 1.00 0.65 N ATOM 109 CA ASN A 8 -4.239 3.094 -1.720 1.00 0.83 C ATOM 110 C ASN A 8 -3.043 2.319 -2.266 1.00 0.79 C ATOM 111 O ASN A 8 -2.993 1.984 -3.451 1.00 1.02 O ATOM 112 CB ASN A 8 -5.307 3.249 -2.802 1.00 1.11 C ATOM 113 CG ASN A 8 -6.586 3.860 -2.267 1.00 1.84 C ATOM 114 OD1 ASN A 8 -6.931 3.681 -1.099 1.00 2.65 O ATOM 115 ND2 ASN A 8 -7.299 4.583 -3.116 1.00 2.25 N ATOM 0 H ASN A 8 -4.193 4.573 -0.242 1.00 0.65 H new ATOM 0 HA ASN A 8 -4.678 2.528 -0.898 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.918 3.873 -3.606 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -5.527 2.273 -3.234 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -8.170 5.017 -2.810 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -6.977 4.707 -4.076 1.00 2.25 H new ATOM 122 N PRO A 9 -2.050 2.038 -1.405 1.00 0.71 N ATOM 123 CA PRO A 9 -0.887 1.239 -1.784 1.00 0.86 C ATOM 124 C PRO A 9 -1.220 -0.252 -1.778 1.00 0.96 C ATOM 125 O PRO A 9 -2.363 -0.637 -2.028 1.00 1.99 O ATOM 126 CB PRO A 9 0.128 1.581 -0.690 1.00 0.94 C ATOM 127 CG PRO A 9 -0.691 1.898 0.512 1.00 0.91 C ATOM 128 CD PRO A 9 -1.986 2.476 0.007 1.00 0.73 C ATOM 0 HA PRO A 9 -0.526 1.451 -2.790 1.00 0.86 H new ATOM 0 HB2 PRO A 9 0.800 0.744 -0.500 1.00 0.94 H new ATOM 0 HB3 PRO A 9 0.749 2.429 -0.979 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -0.872 1.002 1.106 1.00 0.91 H new ATOM 0 HG3 PRO A 9 -0.174 2.609 1.157 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.837 2.106 0.578 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -1.996 3.563 0.088 1.00 0.73 H new ATOM 136 N LEU A 10 -0.226 -1.095 -1.524 1.00 0.60 N ATOM 137 CA LEU A 10 -0.492 -2.510 -1.293 1.00 0.59 C ATOM 138 C LEU A 10 -1.470 -2.645 -0.125 1.00 0.53 C ATOM 139 O LEU A 10 -2.390 -3.460 -0.154 1.00 0.85 O ATOM 140 CB LEU A 10 0.817 -3.274 -1.014 1.00 0.85 C ATOM 141 CG LEU A 10 0.718 -4.811 -1.074 1.00 1.22 C ATOM 142 CD1 LEU A 10 2.089 -5.429 -1.284 1.00 1.94 C ATOM 143 CD2 LEU A 10 0.095 -5.375 0.194 1.00 1.97 C ATOM 0 H LEU A 10 0.757 -0.829 -1.473 1.00 0.60 H new ATOM 0 HA LEU A 10 -0.937 -2.949 -2.186 1.00 0.59 H new ATOM 0 HB2 LEU A 10 1.567 -2.948 -1.734 1.00 0.85 H new ATOM 0 HB3 LEU A 10 1.179 -2.990 -0.026 1.00 0.85 H new ATOM 0 HG LEU A 10 0.077 -5.063 -1.918 1.00 1.22 H new ATOM 0 HD11 LEU A 10 1.997 -6.514 -1.323 1.00 1.94 H new ATOM 0 HD12 LEU A 10 2.512 -5.067 -2.221 1.00 1.94 H new ATOM 0 HD13 LEU A 10 2.744 -5.150 -0.459 1.00 1.94 H new ATOM 0 HD21 LEU A 10 0.039 -6.461 0.120 1.00 1.97 H new ATOM 0 HD22 LEU A 10 0.707 -5.101 1.053 1.00 1.97 H new ATOM 0 HD23 LEU A 10 -0.908 -4.968 0.319 1.00 1.97 H new ATOM 155 N HIS A 11 -1.279 -1.808 0.886 1.00 0.78 N ATOM 156 CA HIS A 11 -2.179 -1.763 2.030 1.00 1.07 C ATOM 157 C HIS A 11 -3.257 -0.702 1.816 1.00 1.13 C ATOM 158 O HIS A 11 -3.338 0.269 2.566 1.00 1.78 O ATOM 159 CB HIS A 11 -1.411 -1.452 3.318 1.00 1.65 C ATOM 160 CG HIS A 11 -0.558 -2.574 3.821 1.00 2.27 C ATOM 161 ND1 HIS A 11 0.224 -2.467 4.949 1.00 2.69 N ATOM 162 CD2 HIS A 11 -0.371 -3.831 3.357 1.00 3.00 C ATOM 163 CE1 HIS A 11 0.853 -3.607 5.157 1.00 3.39 C ATOM 164 NE2 HIS A 11 0.510 -4.451 4.207 1.00 3.63 N ATOM 0 H HIS A 11 -0.504 -1.147 0.937 1.00 0.78 H new ATOM 0 HA HIS A 11 -2.647 -2.743 2.126 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -0.779 -0.581 3.147 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -2.126 -1.180 4.095 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -0.830 -4.265 2.481 1.00 3.00 H new ATOM 0 HE1 HIS A 11 1.534 -3.813 5.969 1.00 3.39 H new ATOM 0 HE2 HIS A 11 0.845 -5.410 4.117 1.00 3.63 H new ATOM 173 N ASN A 12 -4.061 -0.877 0.778 1.00 1.22 N ATOM 174 CA ASN A 12 -5.150 0.049 0.487 1.00 1.61 C ATOM 175 C ASN A 12 -6.309 -0.167 1.454 1.00 2.36 C ATOM 176 O ASN A 12 -6.684 0.799 2.152 1.00 2.92 O ATOM 177 CB ASN A 12 -5.622 -0.087 -0.971 1.00 1.56 C ATOM 178 CG ASN A 12 -5.864 -1.527 -1.386 1.00 2.33 C ATOM 179 OD1 ASN A 12 -4.940 -2.234 -1.791 1.00 2.99 O ATOM 180 ND2 ASN A 12 -7.108 -1.967 -1.310 1.00 2.95 N ATOM 181 OXT ASN A 12 -6.813 -1.309 1.547 1.00 2.95 O ATOM 0 H ASN A 12 -3.981 -1.653 0.121 1.00 1.22 H new ATOM 0 HA ASN A 12 -4.774 1.063 0.621 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -6.542 0.483 -1.104 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -4.876 0.355 -1.631 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -7.329 -2.922 -1.592 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -7.847 -1.352 -0.969 1.00 2.95 H new TER 188 ASN A 12