USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 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 3 ASN : amide:sc= -0.874 K(o=-0.87,f=-7.6!) USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0122 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -10.5! C(o=-10!,f=-12!) USER MOD Single : A 13 SER OG : rot 152:sc= 0.914 USER MOD Single : A 15 CYS SG : rot 180:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 0.233 5.102 -3.199 1.00 0.00 N ATOM 12 CA CYS A 2 -1.154 4.587 -3.395 1.00 0.00 C ATOM 13 C CYS A 2 -1.928 4.615 -2.072 1.00 0.00 C ATOM 14 O CYS A 2 -1.462 5.139 -1.080 1.00 0.00 O ATOM 15 CB CYS A 2 -0.980 3.148 -3.887 1.00 0.00 C ATOM 16 SG CYS A 2 0.233 2.293 -2.849 1.00 0.00 S ATOM 0 HA CYS A 2 -1.720 5.193 -4.102 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.935 2.624 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.650 3.146 -4.926 1.00 0.00 H new ATOM 21 N ASN A 3 -3.108 4.057 -2.052 1.00 0.00 N ATOM 22 CA ASN A 3 -3.915 4.055 -0.796 1.00 0.00 C ATOM 23 C ASN A 3 -3.540 2.856 0.076 1.00 0.00 C ATOM 24 O ASN A 3 -3.634 1.716 -0.336 1.00 0.00 O ATOM 25 CB ASN A 3 -5.369 3.948 -1.257 1.00 0.00 C ATOM 26 CG ASN A 3 -5.599 2.581 -1.905 1.00 0.00 C ATOM 27 OD1 ASN A 3 -4.756 2.091 -2.630 1.00 0.00 O ATOM 28 ND2 ASN A 3 -6.712 1.941 -1.673 1.00 0.00 N ATOM 0 H ASN A 3 -3.549 3.602 -2.851 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.742 4.948 -0.196 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -6.041 4.078 -0.409 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.596 4.742 -1.968 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.875 1.029 -2.100 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.420 2.352 -1.064 1.00 0.00 H new ATOM 35 N CYS A 4 -3.119 3.113 1.280 1.00 0.00 N ATOM 36 CA CYS A 4 -2.735 2.003 2.196 1.00 0.00 C ATOM 37 C CYS A 4 -3.929 1.075 2.438 1.00 0.00 C ATOM 38 O CYS A 4 -3.774 -0.060 2.844 1.00 0.00 O ATOM 39 CB CYS A 4 -2.331 2.704 3.491 1.00 0.00 C ATOM 40 SG CYS A 4 -0.857 3.718 3.207 1.00 0.00 S ATOM 0 H CYS A 4 -3.023 4.049 1.673 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.935 1.384 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.150 3.329 3.848 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.131 1.966 4.268 1.00 0.00 H new ATOM 45 N SER A 5 -5.120 1.549 2.198 1.00 0.00 N ATOM 46 CA SER A 5 -6.323 0.697 2.421 1.00 0.00 C ATOM 47 C SER A 5 -6.223 -0.597 1.606 1.00 0.00 C ATOM 48 O SER A 5 -6.941 -1.548 1.845 1.00 0.00 O ATOM 49 CB SER A 5 -7.500 1.544 1.937 1.00 0.00 C ATOM 50 OG SER A 5 -7.461 2.812 2.580 1.00 0.00 O ATOM 0 H SER A 5 -5.313 2.491 1.857 1.00 0.00 H new ATOM 0 HA SER A 5 -6.430 0.403 3.465 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.452 1.670 0.855 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.441 1.040 2.158 1.00 0.00 H new ATOM 0 HG SER A 5 -8.213 3.359 2.271 1.00 0.00 H new ATOM 56 N SER A 6 -5.345 -0.641 0.642 1.00 0.00 N ATOM 57 CA SER A 6 -5.209 -1.873 -0.188 1.00 0.00 C ATOM 58 C SER A 6 -3.935 -2.636 0.181 1.00 0.00 C ATOM 59 O SER A 6 -2.837 -2.138 0.036 1.00 0.00 O ATOM 60 CB SER A 6 -5.131 -1.367 -1.627 1.00 0.00 C ATOM 61 OG SER A 6 -6.421 -1.443 -2.221 1.00 0.00 O ATOM 0 H SER A 6 -4.716 0.122 0.393 1.00 0.00 H new ATOM 0 HA SER A 6 -6.039 -2.563 -0.037 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.770 -0.339 -1.644 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.419 -1.964 -2.197 1.00 0.00 H new ATOM 0 HG SER A 6 -6.376 -1.117 -3.144 1.00 0.00 H new ATOM 67 N LYS A 7 -4.075 -3.849 0.650 1.00 0.00 N ATOM 68 CA LYS A 7 -2.879 -4.656 1.021 1.00 0.00 C ATOM 69 C LYS A 7 -1.772 -4.464 -0.018 1.00 0.00 C ATOM 70 O LYS A 7 -0.623 -4.247 0.313 1.00 0.00 O ATOM 71 CB LYS A 7 -3.379 -6.097 1.014 1.00 0.00 C ATOM 72 CG LYS A 7 -2.203 -7.054 1.179 1.00 0.00 C ATOM 73 CD LYS A 7 -2.719 -8.381 1.728 1.00 0.00 C ATOM 74 CE LYS A 7 -1.607 -9.430 1.667 1.00 0.00 C ATOM 75 NZ LYS A 7 -1.957 -10.288 0.501 1.00 0.00 N ATOM 0 H LYS A 7 -4.971 -4.315 0.792 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.458 -4.369 1.985 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.097 -6.246 1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.901 -6.306 0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.707 -7.210 0.221 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.463 -6.628 1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.056 -8.254 2.757 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.580 -8.715 1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.630 -8.964 1.536 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.562 -10.012 2.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.241 -11.034 0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.889 -10.723 0.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.986 -9.707 -0.361 1.00 0.00 H new ATOM 89 N TRP A 8 -2.115 -4.534 -1.273 1.00 0.00 N ATOM 90 CA TRP A 8 -1.093 -4.346 -2.340 1.00 0.00 C ATOM 91 C TRP A 8 -0.312 -3.058 -2.079 1.00 0.00 C ATOM 92 O TRP A 8 0.896 -3.064 -1.964 1.00 0.00 O ATOM 93 CB TRP A 8 -1.898 -4.238 -3.636 1.00 0.00 C ATOM 94 CG TRP A 8 -1.018 -3.735 -4.736 1.00 0.00 C ATOM 95 CD1 TRP A 8 -0.298 -4.518 -5.573 1.00 0.00 C ATOM 96 CD2 TRP A 8 -0.757 -2.359 -5.135 1.00 0.00 C ATOM 97 NE1 TRP A 8 0.391 -3.709 -6.458 1.00 0.00 N ATOM 98 CE2 TRP A 8 0.142 -2.371 -6.229 1.00 0.00 C ATOM 99 CE3 TRP A 8 -1.205 -1.113 -4.659 1.00 0.00 C ATOM 100 CZ2 TRP A 8 0.579 -1.189 -6.829 1.00 0.00 C ATOM 101 CZ3 TRP A 8 -0.766 0.078 -5.261 1.00 0.00 C ATOM 102 CH2 TRP A 8 0.124 0.040 -6.343 1.00 0.00 C ATOM 0 H TRP A 8 -3.062 -4.714 -1.607 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.368 -5.159 -2.381 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.309 -5.212 -3.902 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.743 -3.563 -3.496 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.267 -5.597 -5.553 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.008 -4.059 -7.191 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.891 -1.072 -3.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.264 -1.224 -7.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.117 1.029 -4.888 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.458 0.959 -6.801 1.00 0.00 H new ATOM 113 N CYS A 9 -0.998 -1.954 -1.971 1.00 0.00 N ATOM 114 CA CYS A 9 -0.303 -0.663 -1.703 1.00 0.00 C ATOM 115 C CYS A 9 0.690 -0.832 -0.554 1.00 0.00 C ATOM 116 O CYS A 9 1.824 -0.402 -0.623 1.00 0.00 O ATOM 117 CB CYS A 9 -1.420 0.298 -1.296 1.00 0.00 C ATOM 118 SG CYS A 9 -0.745 1.968 -1.115 1.00 0.00 S ATOM 0 H CYS A 9 -2.012 -1.890 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 9 0.260 -0.305 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.210 0.293 -2.047 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.870 -0.027 -0.358 1.00 0.00 H new ATOM 123 N ARG A 10 0.260 -1.455 0.506 1.00 0.00 N ATOM 124 CA ARG A 10 1.152 -1.658 1.677 1.00 0.00 C ATOM 125 C ARG A 10 2.310 -2.597 1.322 1.00 0.00 C ATOM 126 O ARG A 10 3.375 -2.528 1.904 1.00 0.00 O ATOM 127 CB ARG A 10 0.246 -2.299 2.725 1.00 0.00 C ATOM 128 CG ARG A 10 -0.791 -1.279 3.202 1.00 0.00 C ATOM 129 CD ARG A 10 -2.101 -2.001 3.530 1.00 0.00 C ATOM 130 NE ARG A 10 -1.694 -3.210 4.300 1.00 0.00 N ATOM 131 CZ ARG A 10 -2.577 -4.122 4.606 1.00 0.00 C ATOM 132 NH1 ARG A 10 -3.824 -3.976 4.247 1.00 0.00 N ATOM 133 NH2 ARG A 10 -2.211 -5.181 5.275 1.00 0.00 N ATOM 0 H ARG A 10 -0.681 -1.835 0.611 1.00 0.00 H new ATOM 0 HA ARG A 10 1.606 -0.729 2.022 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.254 -3.171 2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.841 -2.650 3.569 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.422 -0.754 4.083 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.960 -0.528 2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.766 -1.366 4.115 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.639 -2.274 2.622 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.723 -3.326 4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.111 -3.148 3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.511 -4.690 4.488 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.237 -5.295 5.557 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.898 -5.895 5.516 1.00 0.00 H new ATOM 147 N ASP A 11 2.112 -3.481 0.381 1.00 0.00 N ATOM 148 CA ASP A 11 3.208 -4.426 0.011 1.00 0.00 C ATOM 149 C ASP A 11 3.936 -3.951 -1.253 1.00 0.00 C ATOM 150 O ASP A 11 5.061 -4.333 -1.509 1.00 0.00 O ATOM 151 CB ASP A 11 2.504 -5.759 -0.244 1.00 0.00 C ATOM 152 CG ASP A 11 1.529 -6.046 0.900 1.00 0.00 C ATOM 153 OD1 ASP A 11 1.631 -5.384 1.919 1.00 0.00 O ATOM 154 OD2 ASP A 11 0.697 -6.923 0.737 1.00 0.00 O ATOM 0 H ASP A 11 1.245 -3.590 -0.145 1.00 0.00 H new ATOM 0 HA ASP A 11 3.965 -4.500 0.792 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.969 -5.724 -1.193 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.238 -6.561 -0.321 1.00 0.00 H new ATOM 159 N HIS A 12 3.307 -3.130 -2.047 1.00 0.00 N ATOM 160 CA HIS A 12 3.970 -2.643 -3.294 1.00 0.00 C ATOM 161 C HIS A 12 4.553 -1.245 -3.081 1.00 0.00 C ATOM 162 O HIS A 12 4.984 -0.593 -4.012 1.00 0.00 O ATOM 163 CB HIS A 12 2.860 -2.609 -4.344 1.00 0.00 C ATOM 164 CG HIS A 12 2.604 -4.006 -4.839 1.00 0.00 C ATOM 165 ND1 HIS A 12 2.898 -4.397 -6.135 1.00 0.00 N ATOM 166 CD2 HIS A 12 2.083 -5.115 -4.221 1.00 0.00 C ATOM 167 CE1 HIS A 12 2.555 -5.693 -6.254 1.00 0.00 C ATOM 168 NE2 HIS A 12 2.053 -6.179 -5.116 1.00 0.00 N ATOM 0 H HIS A 12 2.364 -2.774 -1.889 1.00 0.00 H new ATOM 0 HA HIS A 12 4.799 -3.284 -3.595 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.950 -2.190 -3.915 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.148 -1.963 -5.174 1.00 0.00 H new ATOM 0 HD2 HIS A 12 1.747 -5.155 -3.195 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.672 -6.270 -7.160 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.719 -7.127 -4.941 1.00 0.00 H new ATOM 176 N SER A 13 4.570 -0.776 -1.864 1.00 0.00 N ATOM 177 CA SER A 13 5.124 0.577 -1.595 1.00 0.00 C ATOM 178 C SER A 13 5.746 0.624 -0.197 1.00 0.00 C ATOM 179 O SER A 13 5.537 -0.254 0.616 1.00 0.00 O ATOM 180 CB SER A 13 3.920 1.510 -1.673 1.00 0.00 C ATOM 181 OG SER A 13 3.012 1.022 -2.654 1.00 0.00 O ATOM 0 H SER A 13 4.223 -1.274 -1.044 1.00 0.00 H new ATOM 0 HA SER A 13 5.907 0.854 -2.301 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.428 1.570 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.243 2.519 -1.929 1.00 0.00 H new ATOM 0 HG SER A 13 2.101 1.299 -2.423 1.00 0.00 H new ATOM 187 N ARG A 14 6.508 1.644 0.092 1.00 0.00 N ATOM 188 CA ARG A 14 7.137 1.743 1.440 1.00 0.00 C ATOM 189 C ARG A 14 6.673 3.020 2.147 1.00 0.00 C ATOM 190 O ARG A 14 7.159 3.369 3.204 1.00 0.00 O ATOM 191 CB ARG A 14 8.644 1.780 1.178 1.00 0.00 C ATOM 192 CG ARG A 14 9.025 3.113 0.532 1.00 0.00 C ATOM 193 CD ARG A 14 9.617 4.043 1.593 1.00 0.00 C ATOM 194 NE ARG A 14 10.272 5.135 0.822 1.00 0.00 N ATOM 195 CZ ARG A 14 10.912 6.085 1.447 1.00 0.00 C ATOM 196 NH1 ARG A 14 10.986 6.079 2.751 1.00 0.00 N ATOM 197 NH2 ARG A 14 11.480 7.043 0.767 1.00 0.00 N ATOM 0 H ARG A 14 6.722 2.411 -0.545 1.00 0.00 H new ATOM 0 HA ARG A 14 6.863 0.909 2.087 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.188 1.650 2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.929 0.955 0.526 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.748 2.949 -0.267 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.147 3.573 0.078 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.842 4.434 2.252 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.335 3.518 2.222 1.00 0.00 H new ATOM 0 HE ARG A 14 10.220 5.141 -0.197 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.543 5.330 3.284 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.487 6.823 3.237 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.423 7.048 -0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.981 7.786 1.254 1.00 0.00 H new ATOM 211 N CYS A 15 5.728 3.717 1.572 1.00 0.00 N ATOM 212 CA CYS A 15 5.227 4.966 2.211 1.00 0.00 C ATOM 213 C CYS A 15 4.019 4.656 3.099 1.00 0.00 C ATOM 214 O CYS A 15 3.601 5.468 3.902 1.00 0.00 O ATOM 215 CB CYS A 15 4.813 5.861 1.044 1.00 0.00 C ATOM 216 SG CYS A 15 3.514 5.041 0.087 1.00 0.00 S ATOM 0 H CYS A 15 5.282 3.474 0.687 1.00 0.00 H new ATOM 0 HA CYS A 15 5.977 5.438 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.454 6.820 1.417 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.673 6.068 0.407 1.00 0.00 H new ATOM 0 HG CYS A 15 3.159 5.803 -0.905 1.00 0.00 H new ATOM 221 N CYS A 16 3.453 3.487 2.961 1.00 0.00 N ATOM 222 CA CYS A 16 2.271 3.124 3.793 1.00 0.00 C ATOM 223 C CYS A 16 2.721 2.674 5.186 1.00 0.00 C ATOM 224 O CYS A 16 2.715 3.448 6.123 1.00 0.00 O ATOM 225 CB CYS A 16 1.604 1.965 3.051 1.00 0.00 C ATOM 226 SG CYS A 16 0.298 2.609 1.976 1.00 0.00 S ATOM 0 H CYS A 16 3.759 2.767 2.307 1.00 0.00 H new ATOM 0 HA CYS A 16 1.593 3.966 3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.343 1.424 2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.185 1.255 3.764 1.00 0.00 H new