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= -0.0218 X(o=-0.022,f=0.015) USER MOD Set 1.2: A 15 ASN : amide:sc=-9.88e-05 K(o=-0.022,f=-1) USER MOD Single : A 6 CYS SG : rot -21:sc=0.000685 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0138 USER MOD Single : A 8 ASN : amide:sc= -0.685 K(o=-0.69,f=-7.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.785 -2.283 0.478 1.00 0.67 N ATOM 74 CA CYS A 5 3.565 -1.545 0.231 1.00 0.59 C ATOM 75 C CYS A 5 2.405 -2.049 1.076 1.00 0.48 C ATOM 76 O CYS A 5 1.638 -1.252 1.606 1.00 0.51 O ATOM 77 CB CYS A 5 3.220 -1.636 -1.251 1.00 0.74 C ATOM 78 SG CYS A 5 3.131 -0.025 -2.104 1.00 1.22 S ATOM 0 HA CYS A 5 3.733 -0.506 0.515 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.966 -2.256 -1.748 1.00 0.74 H new ATOM 0 HB3 CYS A 5 2.261 -2.144 -1.358 1.00 0.74 H new ATOM 83 N CYS A 6 2.290 -3.364 1.219 1.00 0.47 N ATOM 84 CA CYS A 6 1.189 -3.955 1.972 1.00 0.51 C ATOM 85 C CYS A 6 1.322 -3.643 3.455 1.00 0.37 C ATOM 86 O CYS A 6 0.323 -3.491 4.156 1.00 0.47 O ATOM 87 CB CYS A 6 1.124 -5.467 1.738 1.00 0.67 C ATOM 88 SG CYS A 6 -0.292 -6.287 2.546 1.00 0.93 S ATOM 0 H CYS A 6 2.944 -4.040 0.825 1.00 0.47 H new ATOM 0 HA CYS A 6 0.257 -3.516 1.616 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.076 -5.656 0.666 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.047 -5.920 2.100 1.00 0.67 H new ATOM 0 HG CYS A 6 -0.724 -5.545 3.522 1.00 0.93 H new ATOM 93 N SER A 7 2.553 -3.522 3.927 1.00 0.26 N ATOM 94 CA SER A 7 2.801 -3.104 5.290 1.00 0.30 C ATOM 95 C SER A 7 2.555 -1.616 5.420 1.00 0.25 C ATOM 96 O SER A 7 2.242 -1.111 6.499 1.00 0.36 O ATOM 97 CB SER A 7 4.248 -3.358 5.653 1.00 0.42 C ATOM 98 OG SER A 7 4.755 -4.510 4.993 1.00 1.13 O ATOM 0 H SER A 7 3.395 -3.709 3.382 1.00 0.26 H new ATOM 0 HA SER A 7 2.137 -3.665 5.947 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.849 -2.489 5.385 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.337 -3.487 6.732 1.00 0.42 H new ATOM 0 HG SER A 7 5.692 -4.646 5.246 1.00 1.13 H new ATOM 104 N ASN A 8 2.701 -0.918 4.307 1.00 0.17 N ATOM 105 CA ASN A 8 2.761 0.522 4.329 1.00 0.19 C ATOM 106 C ASN A 8 1.371 1.125 4.152 1.00 0.15 C ATOM 107 O ASN A 8 0.755 0.997 3.090 1.00 0.13 O ATOM 108 CB ASN A 8 3.701 1.030 3.232 1.00 0.28 C ATOM 109 CG ASN A 8 3.823 2.544 3.218 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.104 3.227 2.497 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.732 3.079 4.014 1.00 1.48 N ATOM 0 H ASN A 8 2.780 -1.332 3.378 1.00 0.17 H new ATOM 0 HA ASN A 8 3.149 0.833 5.299 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.689 0.591 3.374 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.338 0.690 2.262 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.853 4.091 4.042 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.313 2.480 4.600 1.00 1.48 H new ATOM 118 N PRO A 9 0.867 1.810 5.187 1.00 0.21 N ATOM 119 CA PRO A 9 -0.482 2.385 5.196 1.00 0.25 C ATOM 120 C PRO A 9 -0.669 3.433 4.119 1.00 0.22 C ATOM 121 O PRO A 9 -1.714 3.526 3.492 1.00 0.26 O ATOM 122 CB PRO A 9 -0.555 3.037 6.575 1.00 0.36 C ATOM 123 CG PRO A 9 0.845 3.309 6.937 1.00 0.76 C ATOM 124 CD PRO A 9 1.576 2.111 6.442 1.00 0.32 C ATOM 0 HA PRO A 9 -1.252 1.637 5.005 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -1.142 3.955 6.548 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.030 2.376 7.300 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.210 4.223 6.468 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.963 3.434 8.013 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.632 2.320 6.273 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.524 1.282 7.148 1.00 0.32 H new ATOM 132 N ALA A 10 0.363 4.219 3.934 1.00 0.23 N ATOM 133 CA ALA A 10 0.378 5.269 2.919 1.00 0.28 C ATOM 134 C ALA A 10 0.235 4.710 1.498 1.00 0.20 C ATOM 135 O ALA A 10 -0.191 5.421 0.590 1.00 0.22 O ATOM 136 CB ALA A 10 1.650 6.092 3.033 1.00 0.41 C ATOM 0 H ALA A 10 1.223 4.157 4.479 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.486 5.907 3.103 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.649 6.871 2.271 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.699 6.551 4.021 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.516 5.445 2.889 1.00 0.41 H new ATOM 142 N CYS A 11 0.579 3.440 1.299 1.00 0.16 N ATOM 143 CA CYS A 11 0.509 2.850 -0.021 1.00 0.19 C ATOM 144 C CYS A 11 -0.859 2.270 -0.130 1.00 0.16 C ATOM 145 O CYS A 11 -1.606 2.476 -1.088 1.00 0.21 O ATOM 146 CB CYS A 11 1.573 1.763 -0.203 1.00 0.27 C ATOM 147 SG CYS A 11 1.287 0.684 -1.644 1.00 0.58 S ATOM 0 H CYS A 11 0.905 2.810 2.032 1.00 0.16 H new ATOM 0 HA CYS A 11 0.698 3.594 -0.795 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.549 2.237 -0.305 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.609 1.149 0.697 1.00 0.27 H new ATOM 152 N ARG A 12 -1.163 1.542 0.922 1.00 0.16 N ATOM 153 CA ARG A 12 -2.456 0.998 1.159 1.00 0.20 C ATOM 154 C ARG A 12 -3.563 2.041 1.064 1.00 0.16 C ATOM 155 O ARG A 12 -4.710 1.712 0.773 1.00 0.16 O ATOM 156 CB ARG A 12 -2.435 0.374 2.526 1.00 0.26 C ATOM 157 CG ARG A 12 -2.541 -1.128 2.504 1.00 0.41 C ATOM 158 CD ARG A 12 -1.310 -1.811 1.934 1.00 0.64 C ATOM 159 NE ARG A 12 -1.000 -1.445 0.547 1.00 1.53 N ATOM 160 CZ ARG A 12 -0.814 -2.327 -0.435 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.126 -3.601 -0.261 1.00 2.03 N ATOM 162 NH2 ARG A 12 -0.346 -1.928 -1.611 1.00 3.00 N ATOM 0 H ARG A 12 -0.487 1.313 1.651 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.678 0.260 0.388 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.512 0.657 3.032 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.258 0.780 3.114 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.710 -1.488 3.519 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -3.412 -1.415 1.915 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.452 -1.569 2.561 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -1.450 -2.891 1.989 1.00 0.64 H new ATOM 0 HE ARG A 12 -0.922 -0.454 0.320 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -1.512 -3.915 0.630 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.981 -4.270 -1.017 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -0.127 -0.944 -1.766 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -0.205 -2.606 -2.360 1.00 3.00 H new ATOM 176 N TYR A 13 -3.208 3.286 1.322 1.00 0.18 N ATOM 177 CA TYR A 13 -4.118 4.408 1.222 1.00 0.22 C ATOM 178 C TYR A 13 -4.916 4.397 -0.083 1.00 0.23 C ATOM 179 O TYR A 13 -6.113 4.683 -0.083 1.00 0.31 O ATOM 180 CB TYR A 13 -3.322 5.699 1.349 1.00 0.29 C ATOM 181 CG TYR A 13 -4.150 6.933 1.220 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.093 7.262 2.166 1.00 0.69 C ATOM 183 CD2 TYR A 13 -3.972 7.765 0.143 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.857 8.403 2.035 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.720 8.905 -0.002 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.665 9.225 0.945 1.00 0.89 C ATOM 187 OH TYR A 13 -6.427 10.364 0.799 1.00 1.11 O ATOM 0 H TYR A 13 -2.266 3.548 1.611 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.845 4.332 2.031 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.818 5.710 2.315 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.545 5.712 0.584 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.237 6.619 3.022 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.231 7.518 -0.602 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.599 8.650 2.780 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.568 9.549 -0.856 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.164 10.830 -0.022 1.00 1.11 H new ATOM 197 N ASN A 14 -4.266 4.061 -1.190 1.00 0.24 N ATOM 198 CA ASN A 14 -4.957 4.017 -2.473 1.00 0.34 C ATOM 199 C ASN A 14 -5.004 2.582 -2.957 1.00 0.32 C ATOM 200 O ASN A 14 -5.448 2.284 -4.064 1.00 0.46 O ATOM 201 CB ASN A 14 -4.270 4.923 -3.503 1.00 0.48 C ATOM 202 CG ASN A 14 -2.845 4.509 -3.812 1.00 1.36 C ATOM 203 OD1 ASN A 14 -1.907 4.921 -3.132 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.669 3.710 -4.850 1.00 2.15 N ATOM 0 H ASN A 14 -3.276 3.818 -1.227 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.974 4.389 -2.347 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.850 4.917 -4.426 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.271 5.948 -3.132 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -1.729 3.414 -5.112 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -3.473 3.390 -5.389 1.00 2.15 H new ATOM 211 N ASN A 15 -4.548 1.700 -2.085 1.00 0.21 N ATOM 212 CA ASN A 15 -4.340 0.301 -2.414 1.00 0.29 C ATOM 213 C ASN A 15 -4.722 -0.597 -1.236 1.00 0.28 C ATOM 214 O ASN A 15 -3.881 -1.290 -0.670 1.00 0.47 O ATOM 215 CB ASN A 15 -2.868 0.126 -2.734 1.00 0.39 C ATOM 216 CG ASN A 15 -2.495 0.559 -4.144 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.302 0.469 -5.068 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.270 1.033 -4.317 1.00 1.75 N ATOM 0 H ASN A 15 -4.310 1.936 -1.122 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.964 0.019 -3.262 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.279 0.700 -2.019 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.598 -0.922 -2.601 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.967 1.339 -5.242 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.629 1.092 -3.525 1.00 1.75 H new