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+ -175:sc= 0 (180deg=-0.0255) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc=-0.00475 K(o=-0.0047,f=-0.94) USER MOD Single : A 11 HIS : no HD1:sc= -0.0338 X(o=-0.034,f=-0.0087) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.823 -3.345 5.013 1.00 5.33 N ATOM 2 CA ARG A 1 0.031 -2.265 4.470 1.00 4.32 C ATOM 3 C ARG A 1 1.495 -2.549 4.773 1.00 4.18 C ATOM 4 O ARG A 1 1.998 -2.206 5.844 1.00 4.74 O ATOM 5 CB ARG A 1 -0.364 -0.913 5.070 1.00 4.91 C ATOM 6 CG ARG A 1 -1.692 -0.374 4.573 1.00 5.44 C ATOM 7 CD ARG A 1 -2.079 0.907 5.299 1.00 6.11 C ATOM 8 NE ARG A 1 -2.381 0.670 6.708 1.00 6.79 N ATOM 9 CZ ARG A 1 -2.264 1.590 7.667 1.00 7.57 C ATOM 10 NH1 ARG A 1 -1.818 2.806 7.382 1.00 7.74 N ATOM 11 NH2 ARG A 1 -2.591 1.284 8.914 1.00 8.39 N ATOM 0 H1 ARG A 1 -1.810 -3.184 4.727 1.00 5.33 H new ATOM 0 H2 ARG A 1 -0.501 -4.262 4.643 1.00 5.33 H new ATOM 0 H3 ARG A 1 -0.759 -3.349 6.051 1.00 5.33 H new ATOM 0 HA ARG A 1 -0.112 -2.228 3.390 1.00 4.32 H new ATOM 0 HB2 ARG A 1 -0.407 -1.009 6.155 1.00 4.91 H new ATOM 0 HB3 ARG A 1 0.417 -0.187 4.845 1.00 4.91 H new ATOM 0 HG2 ARG A 1 -1.630 -0.182 3.502 1.00 5.44 H new ATOM 0 HG3 ARG A 1 -2.468 -1.125 4.718 1.00 5.44 H new ATOM 0 HD2 ARG A 1 -1.266 1.628 5.219 1.00 6.11 H new ATOM 0 HD3 ARG A 1 -2.947 1.351 4.812 1.00 6.11 H new ATOM 0 HE ARG A 1 -2.703 -0.260 6.977 1.00 6.79 H new ATOM 0 HH11 ARG A 1 -1.562 3.044 6.424 1.00 7.74 H new ATOM 0 HH12 ARG A 1 -1.732 3.504 8.121 1.00 7.74 H new ATOM 0 HH21 ARG A 1 -2.930 0.348 9.137 1.00 8.39 H new ATOM 0 HH22 ARG A 1 -2.503 1.984 9.651 1.00 8.39 H new ATOM 27 N LEU A 2 2.172 -3.182 3.826 1.00 3.65 N ATOM 28 CA LEU A 2 3.566 -3.558 4.005 1.00 3.53 C ATOM 29 C LEU A 2 4.481 -2.422 3.570 1.00 2.73 C ATOM 30 O LEU A 2 5.179 -1.828 4.394 1.00 3.21 O ATOM 31 CB LEU A 2 3.879 -4.833 3.214 1.00 3.90 C ATOM 32 CG LEU A 2 5.321 -5.335 3.318 1.00 4.38 C ATOM 33 CD1 LEU A 2 5.636 -5.783 4.735 1.00 5.35 C ATOM 34 CD2 LEU A 2 5.560 -6.466 2.332 1.00 4.39 C ATOM 0 H LEU A 2 1.777 -3.446 2.924 1.00 3.65 H new ATOM 0 HA LEU A 2 3.741 -3.756 5.063 1.00 3.53 H new ATOM 0 HB2 LEU A 2 3.212 -5.624 3.555 1.00 3.90 H new ATOM 0 HB3 LEU A 2 3.650 -4.654 2.164 1.00 3.90 H new ATOM 0 HG LEU A 2 5.990 -4.511 3.068 1.00 4.38 H new ATOM 0 HD11 LEU A 2 6.666 -6.136 4.785 1.00 5.35 H new ATOM 0 HD12 LEU A 2 5.506 -4.944 5.419 1.00 5.35 H new ATOM 0 HD13 LEU A 2 4.962 -6.591 5.019 1.00 5.35 H new ATOM 0 HD21 LEU A 2 6.590 -6.812 2.418 1.00 4.39 H new ATOM 0 HD22 LEU A 2 4.881 -7.290 2.552 1.00 4.39 H new ATOM 0 HD23 LEU A 2 5.381 -6.109 1.318 1.00 4.39 H new ATOM 46 N VAL A 3 4.465 -2.106 2.281 1.00 1.81 N ATOM 47 CA VAL A 3 5.299 -1.033 1.765 1.00 1.16 C ATOM 48 C VAL A 3 4.480 0.244 1.624 1.00 0.79 C ATOM 49 O VAL A 3 3.423 0.253 0.993 1.00 1.09 O ATOM 50 CB VAL A 3 5.968 -1.396 0.413 1.00 1.42 C ATOM 51 CG1 VAL A 3 6.879 -2.602 0.578 1.00 2.24 C ATOM 52 CG2 VAL A 3 4.938 -1.655 -0.678 1.00 2.32 C ATOM 0 H VAL A 3 3.889 -2.574 1.581 1.00 1.81 H new ATOM 0 HA VAL A 3 6.102 -0.875 2.484 1.00 1.16 H new ATOM 0 HB VAL A 3 6.566 -0.539 0.103 1.00 1.42 H new ATOM 0 HG11 VAL A 3 7.340 -2.843 -0.380 1.00 2.24 H new ATOM 0 HG12 VAL A 3 7.656 -2.374 1.308 1.00 2.24 H new ATOM 0 HG13 VAL A 3 6.295 -3.455 0.924 1.00 2.24 H new ATOM 0 HG21 VAL A 3 5.448 -1.906 -1.608 1.00 2.32 H new ATOM 0 HG22 VAL A 3 4.295 -2.484 -0.382 1.00 2.32 H new ATOM 0 HG23 VAL A 3 4.332 -0.761 -0.826 1.00 2.32 H new ATOM 62 N PRO A 4 4.936 1.331 2.253 1.00 1.19 N ATOM 63 CA PRO A 4 4.230 2.605 2.224 1.00 1.55 C ATOM 64 C PRO A 4 4.435 3.346 0.904 1.00 1.20 C ATOM 65 O PRO A 4 5.388 4.110 0.745 1.00 1.69 O ATOM 66 CB PRO A 4 4.850 3.374 3.390 1.00 2.47 C ATOM 67 CG PRO A 4 6.228 2.823 3.531 1.00 2.67 C ATOM 68 CD PRO A 4 6.177 1.398 3.046 1.00 1.97 C ATOM 0 HA PRO A 4 3.150 2.485 2.310 1.00 1.55 H new ATOM 0 HB2 PRO A 4 4.873 4.445 3.188 1.00 2.47 H new ATOM 0 HB3 PRO A 4 4.274 3.234 4.305 1.00 2.47 H new ATOM 0 HG2 PRO A 4 6.939 3.406 2.946 1.00 2.67 H new ATOM 0 HG3 PRO A 4 6.558 2.867 4.569 1.00 2.67 H new ATOM 0 HD2 PRO A 4 7.050 1.151 2.442 1.00 1.97 H new ATOM 0 HD3 PRO A 4 6.157 0.694 3.878 1.00 1.97 H new ATOM 76 N SER A 5 3.549 3.100 -0.046 1.00 0.70 N ATOM 77 CA SER A 5 3.647 3.724 -1.356 1.00 1.12 C ATOM 78 C SER A 5 2.439 4.618 -1.610 1.00 0.92 C ATOM 79 O SER A 5 1.506 4.235 -2.319 1.00 1.52 O ATOM 80 CB SER A 5 3.752 2.646 -2.436 1.00 1.85 C ATOM 81 OG SER A 5 4.814 1.747 -2.154 1.00 2.58 O ATOM 0 H SER A 5 2.753 2.472 0.065 1.00 0.70 H new ATOM 0 HA SER A 5 4.543 4.344 -1.388 1.00 1.12 H new ATOM 0 HB2 SER A 5 2.813 2.097 -2.500 1.00 1.85 H new ATOM 0 HB3 SER A 5 3.914 3.113 -3.407 1.00 1.85 H new ATOM 0 HG SER A 5 4.861 1.066 -2.857 1.00 2.58 H new ATOM 87 N GLY A 6 2.459 5.809 -1.021 1.00 0.53 N ATOM 88 CA GLY A 6 1.351 6.733 -1.172 1.00 0.54 C ATOM 89 C GLY A 6 0.090 6.219 -0.506 1.00 0.40 C ATOM 90 O GLY A 6 0.165 5.393 0.406 1.00 0.40 O ATOM 0 H GLY A 6 3.225 6.151 -0.441 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.621 7.697 -0.742 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.159 6.900 -2.232 1.00 0.54 H new ATOM 94 N PRO A 7 -1.088 6.701 -0.926 1.00 0.49 N ATOM 95 CA PRO A 7 -2.365 6.197 -0.422 1.00 0.53 C ATOM 96 C PRO A 7 -2.683 4.820 -0.985 1.00 0.57 C ATOM 97 O PRO A 7 -2.335 4.514 -2.127 1.00 0.78 O ATOM 98 CB PRO A 7 -3.375 7.233 -0.910 1.00 0.79 C ATOM 99 CG PRO A 7 -2.754 7.817 -2.135 1.00 0.90 C ATOM 100 CD PRO A 7 -1.266 7.783 -1.909 1.00 0.71 C ATOM 0 HA PRO A 7 -2.368 6.074 0.661 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -4.337 6.773 -1.134 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.555 7.997 -0.154 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -3.026 7.243 -3.021 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -3.100 8.838 -2.298 1.00 0.90 H new ATOM 0 HD2 PRO A 7 -0.725 7.578 -2.833 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.897 8.735 -1.528 1.00 0.71 H new ATOM 108 N ASN A 8 -3.354 4.003 -0.179 1.00 0.65 N ATOM 109 CA ASN A 8 -3.578 2.593 -0.503 1.00 0.83 C ATOM 110 C ASN A 8 -2.257 1.902 -0.857 1.00 0.79 C ATOM 111 O ASN A 8 -2.121 1.344 -1.946 1.00 1.02 O ATOM 112 CB ASN A 8 -4.578 2.446 -1.659 1.00 1.11 C ATOM 113 CG ASN A 8 -5.991 2.834 -1.267 1.00 1.84 C ATOM 114 OD1 ASN A 8 -6.395 2.679 -0.116 1.00 2.65 O ATOM 115 ND2 ASN A 8 -6.755 3.342 -2.221 1.00 2.25 N ATOM 0 H ASN A 8 -3.756 4.294 0.712 1.00 0.65 H new ATOM 0 HA ASN A 8 -3.999 2.111 0.379 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.254 3.067 -2.495 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -4.573 1.414 -2.008 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -7.714 3.620 -2.013 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -6.385 3.456 -3.165 1.00 2.25 H new ATOM 122 N PRO A 9 -1.262 1.943 0.066 1.00 0.71 N ATOM 123 CA PRO A 9 0.066 1.348 -0.146 1.00 0.86 C ATOM 124 C PRO A 9 0.015 -0.055 -0.748 1.00 0.96 C ATOM 125 O PRO A 9 0.482 -0.277 -1.863 1.00 1.99 O ATOM 126 CB PRO A 9 0.641 1.298 1.269 1.00 0.94 C ATOM 127 CG PRO A 9 0.041 2.473 1.948 1.00 0.91 C ATOM 128 CD PRO A 9 -1.350 2.601 1.390 1.00 0.73 C ATOM 0 HA PRO A 9 0.656 1.924 -0.858 1.00 0.86 H new ATOM 0 HB2 PRO A 9 0.377 0.369 1.774 1.00 0.94 H new ATOM 0 HB3 PRO A 9 1.729 1.357 1.259 1.00 0.94 H new ATOM 0 HG2 PRO A 9 0.018 2.331 3.028 1.00 0.91 H new ATOM 0 HG3 PRO A 9 0.623 3.374 1.758 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.084 2.113 2.031 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -1.650 3.645 1.299 1.00 0.73 H new ATOM 136 N LEU A 10 -0.547 -0.997 -0.002 1.00 0.60 N ATOM 137 CA LEU A 10 -0.702 -2.363 -0.482 1.00 0.59 C ATOM 138 C LEU A 10 -2.048 -2.928 -0.065 1.00 0.53 C ATOM 139 O LEU A 10 -2.221 -4.138 0.068 1.00 0.85 O ATOM 140 CB LEU A 10 0.427 -3.251 0.036 1.00 0.85 C ATOM 141 CG LEU A 10 1.638 -3.372 -0.889 1.00 1.22 C ATOM 142 CD1 LEU A 10 2.675 -4.296 -0.280 1.00 1.94 C ATOM 143 CD2 LEU A 10 1.216 -3.882 -2.258 1.00 1.97 C ATOM 0 H LEU A 10 -0.904 -0.839 0.940 1.00 0.60 H new ATOM 0 HA LEU A 10 -0.655 -2.345 -1.571 1.00 0.59 H new ATOM 0 HB2 LEU A 10 0.762 -2.861 0.997 1.00 0.85 H new ATOM 0 HB3 LEU A 10 0.028 -4.249 0.218 1.00 0.85 H new ATOM 0 HG LEU A 10 2.079 -2.383 -1.011 1.00 1.22 H new ATOM 0 HD11 LEU A 10 3.532 -4.373 -0.949 1.00 1.94 H new ATOM 0 HD12 LEU A 10 3.000 -3.896 0.680 1.00 1.94 H new ATOM 0 HD13 LEU A 10 2.240 -5.284 -0.133 1.00 1.94 H new ATOM 0 HD21 LEU A 10 2.092 -3.962 -2.902 1.00 1.97 H new ATOM 0 HD22 LEU A 10 0.752 -4.863 -2.154 1.00 1.97 H new ATOM 0 HD23 LEU A 10 0.502 -3.188 -2.701 1.00 1.97 H new ATOM 155 N HIS A 11 -2.991 -2.032 0.149 1.00 0.78 N ATOM 156 CA HIS A 11 -4.355 -2.411 0.479 1.00 1.07 C ATOM 157 C HIS A 11 -5.318 -1.556 -0.334 1.00 1.13 C ATOM 158 O HIS A 11 -6.091 -0.769 0.209 1.00 1.78 O ATOM 159 CB HIS A 11 -4.609 -2.251 1.985 1.00 1.65 C ATOM 160 CG HIS A 11 -5.916 -2.819 2.461 1.00 2.27 C ATOM 161 ND1 HIS A 11 -6.088 -4.147 2.785 1.00 2.69 N ATOM 162 CD2 HIS A 11 -7.110 -2.224 2.689 1.00 3.00 C ATOM 163 CE1 HIS A 11 -7.329 -4.342 3.189 1.00 3.39 C ATOM 164 NE2 HIS A 11 -7.971 -3.191 3.142 1.00 3.63 N ATOM 0 H HIS A 11 -2.837 -1.025 0.100 1.00 0.78 H new ATOM 0 HA HIS A 11 -4.514 -3.460 0.230 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -3.798 -2.733 2.531 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -4.576 -1.191 2.235 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -7.342 -1.180 2.541 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -7.748 -5.286 3.505 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -8.947 -3.044 3.400 1.00 3.63 H new ATOM 173 N ASN A 12 -5.226 -1.691 -1.647 1.00 1.22 N ATOM 174 CA ASN A 12 -6.088 -0.952 -2.556 1.00 1.61 C ATOM 175 C ASN A 12 -7.414 -1.679 -2.715 1.00 2.36 C ATOM 176 O ASN A 12 -8.411 -1.251 -2.096 1.00 2.92 O ATOM 177 CB ASN A 12 -5.413 -0.787 -3.920 1.00 1.56 C ATOM 178 CG ASN A 12 -6.237 0.049 -4.881 1.00 2.33 C ATOM 179 OD1 ASN A 12 -7.111 -0.462 -5.585 1.00 2.99 O ATOM 180 ND2 ASN A 12 -5.946 1.338 -4.941 1.00 2.95 N ATOM 181 OXT ASN A 12 -7.448 -2.705 -3.425 1.00 2.95 O ATOM 0 H ASN A 12 -4.559 -2.309 -2.109 1.00 1.22 H new ATOM 0 HA ASN A 12 -6.270 0.038 -2.138 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -4.437 -0.321 -3.784 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -5.239 -1.770 -4.357 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -6.452 1.945 -5.586 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -5.216 1.724 -4.342 1.00 2.95 H new TER 188 ASN A 12