USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 14 ASN : amide:sc= -0.146 X(o=-0.0072,f=-0.2) USER MOD Set 1.2: A 15 ASN : amide:sc= 0.138 X(o=-0.0072,f=-0.15) USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -2.13 K(o=-2.1,f=-5.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.703 -2.536 -0.048 1.00 0.67 N ATOM 74 CA CYS A 5 2.401 -1.881 -0.039 1.00 0.59 C ATOM 75 C CYS A 5 1.452 -2.495 0.992 1.00 0.48 C ATOM 76 O CYS A 5 0.588 -1.808 1.530 1.00 0.51 O ATOM 77 CB CYS A 5 1.778 -1.952 -1.432 1.00 0.74 C ATOM 78 SG CYS A 5 0.477 -0.715 -1.724 1.00 1.22 S ATOM 0 HA CYS A 5 2.557 -0.840 0.244 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.563 -1.822 -2.177 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.359 -2.947 -1.581 1.00 0.74 H new ATOM 83 N CYS A 6 1.632 -3.777 1.286 1.00 0.47 N ATOM 84 CA CYS A 6 0.773 -4.469 2.242 1.00 0.51 C ATOM 85 C CYS A 6 1.032 -3.958 3.655 1.00 0.37 C ATOM 86 O CYS A 6 0.119 -3.872 4.479 1.00 0.47 O ATOM 87 CB CYS A 6 1.001 -5.984 2.176 1.00 0.67 C ATOM 88 SG CYS A 6 -0.046 -6.954 3.315 1.00 0.93 S ATOM 0 H CYS A 6 2.364 -4.359 0.877 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.265 -4.264 1.980 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.818 -6.323 1.156 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.048 -6.192 2.398 1.00 0.67 H new ATOM 0 HG CYS A 6 0.222 -8.219 3.180 1.00 0.93 H new ATOM 93 N SER A 7 2.278 -3.607 3.925 1.00 0.26 N ATOM 94 CA SER A 7 2.661 -3.067 5.209 1.00 0.30 C ATOM 95 C SER A 7 2.457 -1.567 5.236 1.00 0.25 C ATOM 96 O SER A 7 2.128 -0.990 6.271 1.00 0.36 O ATOM 97 CB SER A 7 4.131 -3.344 5.444 1.00 0.42 C ATOM 98 OG SER A 7 4.505 -4.592 4.880 1.00 1.13 O ATOM 0 H SER A 7 3.047 -3.690 3.260 1.00 0.26 H new ATOM 0 HA SER A 7 2.047 -3.534 5.979 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.731 -2.547 5.005 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.339 -3.346 6.514 1.00 0.42 H new ATOM 0 HG SER A 7 5.458 -4.751 5.041 1.00 1.13 H new ATOM 104 N ASN A 8 2.642 -0.945 4.083 1.00 0.17 N ATOM 105 CA ASN A 8 2.767 0.494 4.014 1.00 0.19 C ATOM 106 C ASN A 8 1.394 1.156 4.019 1.00 0.15 C ATOM 107 O ASN A 8 0.655 1.069 3.038 1.00 0.13 O ATOM 108 CB ASN A 8 3.519 0.900 2.746 1.00 0.28 C ATOM 109 CG ASN A 8 3.824 2.388 2.692 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.717 3.018 1.640 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.246 2.954 3.813 1.00 1.48 N ATOM 0 H ASN A 8 2.708 -1.419 3.182 1.00 0.17 H new ATOM 0 HA ASN A 8 3.324 0.826 4.890 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.453 0.340 2.688 1.00 0.28 H new ATOM 0 HB3 ASN A 8 2.927 0.623 1.874 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.495 3.943 3.823 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.322 2.401 4.666 1.00 1.48 H new ATOM 118 N PRO A 9 1.050 1.855 5.114 1.00 0.21 N ATOM 119 CA PRO A 9 -0.254 2.504 5.277 1.00 0.25 C ATOM 120 C PRO A 9 -0.518 3.527 4.191 1.00 0.22 C ATOM 121 O PRO A 9 -1.606 3.603 3.629 1.00 0.26 O ATOM 122 CB PRO A 9 -0.117 3.199 6.632 1.00 0.36 C ATOM 123 CG PRO A 9 1.331 3.355 6.834 1.00 0.76 C ATOM 124 CD PRO A 9 1.904 2.097 6.286 1.00 0.32 C ATOM 0 HA PRO A 9 -1.082 1.798 5.217 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.622 4.165 6.633 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.565 2.604 7.428 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.716 4.231 6.311 1.00 0.76 H new ATOM 0 HG3 PRO A 9 1.576 3.480 7.889 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.952 2.213 6.010 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.852 1.279 7.004 1.00 0.32 H new ATOM 132 N ALA A 10 0.499 4.307 3.914 1.00 0.23 N ATOM 133 CA ALA A 10 0.440 5.328 2.876 1.00 0.28 C ATOM 134 C ALA A 10 0.246 4.728 1.480 1.00 0.20 C ATOM 135 O ALA A 10 -0.178 5.423 0.559 1.00 0.22 O ATOM 136 CB ALA A 10 1.697 6.183 2.907 1.00 0.41 C ATOM 0 H ALA A 10 1.395 4.258 4.398 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.430 5.951 3.086 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.640 6.942 2.127 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.783 6.668 3.879 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.570 5.553 2.737 1.00 0.41 H new ATOM 142 N CYS A 11 0.537 3.440 1.313 1.00 0.16 N ATOM 143 CA CYS A 11 0.434 2.829 0.005 1.00 0.19 C ATOM 144 C CYS A 11 -0.954 2.295 -0.062 1.00 0.16 C ATOM 145 O CYS A 11 -1.711 2.501 -1.012 1.00 0.21 O ATOM 146 CB CYS A 11 1.456 1.708 -0.178 1.00 0.27 C ATOM 147 SG CYS A 11 1.509 1.027 -1.867 1.00 0.58 S ATOM 0 H CYS A 11 0.841 2.814 2.059 1.00 0.16 H new ATOM 0 HA CYS A 11 0.640 3.548 -0.788 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.445 2.085 0.083 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.227 0.903 0.521 1.00 0.27 H new ATOM 152 N ARG A 12 -1.260 1.635 1.036 1.00 0.16 N ATOM 153 CA ARG A 12 -2.551 1.120 1.334 1.00 0.20 C ATOM 154 C ARG A 12 -3.652 2.165 1.186 1.00 0.16 C ATOM 155 O ARG A 12 -4.798 1.830 0.893 1.00 0.16 O ATOM 156 CB ARG A 12 -2.496 0.593 2.748 1.00 0.26 C ATOM 157 CG ARG A 12 -2.187 -0.886 2.815 1.00 0.41 C ATOM 158 CD ARG A 12 -1.391 -1.230 4.058 1.00 0.64 C ATOM 159 NE ARG A 12 -2.063 -0.805 5.284 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.886 -1.385 6.471 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.100 -2.452 6.591 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.514 -0.906 7.535 1.00 3.00 N ATOM 0 H ARG A 12 -0.575 1.442 1.767 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.802 0.332 0.624 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.738 1.143 3.306 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.451 0.782 3.238 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -3.117 -1.454 2.808 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.626 -1.182 1.929 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.224 -2.307 4.093 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.411 -0.757 4.001 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.707 -0.016 5.228 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.627 -2.832 5.771 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.970 -2.890 7.503 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.129 -0.098 7.443 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.382 -1.346 8.446 1.00 3.00 H new ATOM 176 N TYR A 13 -3.295 3.427 1.384 1.00 0.18 N ATOM 177 CA TYR A 13 -4.228 4.530 1.243 1.00 0.22 C ATOM 178 C TYR A 13 -4.911 4.517 -0.128 1.00 0.23 C ATOM 179 O TYR A 13 -6.059 4.939 -0.257 1.00 0.31 O ATOM 180 CB TYR A 13 -3.492 5.845 1.454 1.00 0.29 C ATOM 181 CG TYR A 13 -4.401 7.019 1.607 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.166 7.158 2.739 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.485 7.988 0.628 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.001 8.230 2.903 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.323 9.073 0.779 1.00 0.75 C ATOM 186 CZ TYR A 13 -6.087 9.194 1.860 1.00 0.89 C ATOM 187 OH TYR A 13 -6.914 10.273 2.089 1.00 1.11 O ATOM 0 H TYR A 13 -2.351 3.712 1.646 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.007 4.420 1.998 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.865 5.763 2.342 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.826 6.019 0.609 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.108 6.408 3.514 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.888 7.896 -0.267 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.583 8.342 3.806 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.359 9.832 0.011 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.896 10.869 1.312 1.00 1.11 H new ATOM 197 N ASN A 14 -4.209 4.027 -1.145 1.00 0.24 N ATOM 198 CA ASN A 14 -4.771 3.949 -2.488 1.00 0.34 C ATOM 199 C ASN A 14 -4.941 2.487 -2.866 1.00 0.32 C ATOM 200 O ASN A 14 -5.483 2.140 -3.912 1.00 0.46 O ATOM 201 CB ASN A 14 -3.854 4.673 -3.485 1.00 0.48 C ATOM 202 CG ASN A 14 -4.347 4.607 -4.921 1.00 1.36 C ATOM 203 OD1 ASN A 14 -3.931 3.746 -5.699 1.00 2.20 O ATOM 204 ND2 ASN A 14 -5.244 5.511 -5.282 1.00 2.15 N ATOM 0 H ASN A 14 -3.253 3.679 -1.065 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.745 4.438 -2.514 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.762 5.718 -3.189 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -2.856 4.237 -3.431 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -5.615 5.510 -6.232 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -5.564 6.208 -4.610 1.00 2.15 H new ATOM 211 N ASN A 15 -4.506 1.635 -1.959 1.00 0.21 N ATOM 212 CA ASN A 15 -4.316 0.225 -2.245 1.00 0.29 C ATOM 213 C ASN A 15 -4.761 -0.639 -1.076 1.00 0.28 C ATOM 214 O ASN A 15 -3.947 -1.271 -0.409 1.00 0.47 O ATOM 215 CB ASN A 15 -2.845 0.011 -2.497 1.00 0.39 C ATOM 216 CG ASN A 15 -2.412 0.418 -3.891 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.542 -0.351 -4.843 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.869 1.618 -4.013 1.00 1.75 N ATOM 0 H ASN A 15 -4.274 1.900 -1.002 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.914 -0.058 -3.111 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.271 0.579 -1.765 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.606 -1.041 -2.342 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.538 1.938 -4.923 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.781 2.223 -3.197 1.00 1.75 H new