USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 76 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 5 SER OG : rot -83:sc= 1.18 USER MOD Set 1.2: A 11 SER OG : rot 90:sc= 1.07 USER MOD Single : A 1 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.034) USER MOD Single : A 1 HIS N :NH3+ -168:sc= -0.123 (180deg=-0.358) USER MOD Single : A 8 ASN : amide:sc= -0.09 X(o=-0.09,f=-0.24) USER MOD Single : A 10 SER OG : rot -41:sc= 0.569 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.0257 F(o=-1.1!,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.238 -0.656 -1.133 1.00 2.27 N ATOM 2 CA HIS A 1 -7.961 0.392 -0.367 1.00 2.26 C ATOM 3 C HIS A 1 -7.127 1.662 -0.312 1.00 1.76 C ATOM 4 O HIS A 1 -7.618 2.735 0.034 1.00 2.08 O ATOM 5 CB HIS A 1 -8.301 -0.097 1.053 1.00 2.81 C ATOM 6 CG HIS A 1 -7.119 -0.291 1.966 1.00 3.60 C ATOM 7 ND1 HIS A 1 -6.604 -1.529 2.282 1.00 4.28 N ATOM 8 CD2 HIS A 1 -6.369 0.606 2.650 1.00 4.28 C ATOM 9 CE1 HIS A 1 -5.591 -1.384 3.116 1.00 5.11 C ATOM 10 NE2 HIS A 1 -5.426 -0.099 3.354 1.00 5.12 N ATOM 0 H1 HIS A 1 -7.886 -1.442 -1.342 1.00 2.27 H new ATOM 0 H2 HIS A 1 -6.884 -0.253 -2.024 1.00 2.27 H new ATOM 0 H3 HIS A 1 -6.437 -1.007 -0.570 1.00 2.27 H new ATOM 0 HA HIS A 1 -8.900 0.608 -0.877 1.00 2.26 H new ATOM 0 HB2 HIS A 1 -8.981 0.620 1.513 1.00 2.81 H new ATOM 0 HB3 HIS A 1 -8.838 -1.042 0.975 1.00 2.81 H new ATOM 0 HD2 HIS A 1 -6.491 1.679 2.642 1.00 4.28 H new ATOM 0 HE1 HIS A 1 -4.997 -2.184 3.533 1.00 5.11 H new ATOM 0 HE2 HIS A 1 -4.714 0.305 3.962 1.00 5.12 H new ATOM 21 N GLU A 2 -5.855 1.518 -0.636 1.00 1.24 N ATOM 22 CA GLU A 2 -4.951 2.638 -0.752 1.00 0.93 C ATOM 23 C GLU A 2 -4.157 2.460 -2.031 1.00 1.04 C ATOM 24 O GLU A 2 -4.125 1.358 -2.578 1.00 2.06 O ATOM 25 CB GLU A 2 -4.016 2.683 0.460 1.00 0.96 C ATOM 26 CG GLU A 2 -3.163 3.941 0.535 1.00 1.86 C ATOM 27 CD GLU A 2 -3.976 5.208 0.392 1.00 2.49 C ATOM 28 OE1 GLU A 2 -4.533 5.681 1.402 1.00 2.96 O ATOM 29 OE2 GLU A 2 -4.059 5.737 -0.737 1.00 2.85 O ATOM 0 H GLU A 2 -5.422 0.614 -0.826 1.00 1.24 H new ATOM 0 HA GLU A 2 -5.504 3.577 -0.782 1.00 0.93 H new ATOM 0 HB2 GLU A 2 -4.612 2.605 1.369 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -3.361 1.813 0.433 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -2.634 3.960 1.488 1.00 1.86 H new ATOM 0 HG3 GLU A 2 -2.407 3.909 -0.249 1.00 1.86 H new ATOM 36 N VAL A 3 -3.547 3.523 -2.525 1.00 0.41 N ATOM 37 CA VAL A 3 -2.701 3.415 -3.701 1.00 0.51 C ATOM 38 C VAL A 3 -1.235 3.352 -3.282 1.00 0.36 C ATOM 39 O VAL A 3 -0.605 4.382 -3.036 1.00 0.47 O ATOM 40 CB VAL A 3 -2.908 4.588 -4.675 1.00 0.84 C ATOM 41 CG1 VAL A 3 -2.197 4.304 -5.986 1.00 1.85 C ATOM 42 CG2 VAL A 3 -4.389 4.844 -4.909 1.00 1.56 C ATOM 0 H VAL A 3 -3.620 4.463 -2.135 1.00 0.41 H new ATOM 0 HA VAL A 3 -2.982 2.499 -4.221 1.00 0.51 H new ATOM 0 HB VAL A 3 -2.481 5.488 -4.232 1.00 0.84 H new ATOM 0 HG11 VAL A 3 -2.348 5.139 -6.670 1.00 1.85 H new ATOM 0 HG12 VAL A 3 -1.131 4.175 -5.801 1.00 1.85 H new ATOM 0 HG13 VAL A 3 -2.601 3.394 -6.429 1.00 1.85 H new ATOM 0 HG21 VAL A 3 -4.509 5.678 -5.601 1.00 1.56 H new ATOM 0 HG22 VAL A 3 -4.850 3.952 -5.332 1.00 1.56 H new ATOM 0 HG23 VAL A 3 -4.870 5.086 -3.962 1.00 1.56 H new ATOM 52 N PRO A 4 -0.688 2.133 -3.162 1.00 0.22 N ATOM 53 CA PRO A 4 0.678 1.899 -2.735 1.00 0.10 C ATOM 54 C PRO A 4 1.593 1.575 -3.915 1.00 0.12 C ATOM 55 O PRO A 4 1.402 2.095 -5.015 1.00 0.23 O ATOM 56 CB PRO A 4 0.477 0.674 -1.850 1.00 0.29 C ATOM 57 CG PRO A 4 -0.594 -0.118 -2.539 1.00 0.42 C ATOM 58 CD PRO A 4 -1.359 0.852 -3.418 1.00 0.43 C ATOM 0 HA PRO A 4 1.152 2.752 -2.249 1.00 0.10 H new ATOM 0 HB2 PRO A 4 1.397 0.098 -1.755 1.00 0.29 H new ATOM 0 HB3 PRO A 4 0.174 0.958 -0.842 1.00 0.29 H new ATOM 0 HG2 PRO A 4 -0.159 -0.920 -3.136 1.00 0.42 H new ATOM 0 HG3 PRO A 4 -1.257 -0.586 -1.812 1.00 0.42 H new ATOM 0 HD2 PRO A 4 -1.305 0.572 -4.470 1.00 0.43 H new ATOM 0 HD3 PRO A 4 -2.415 0.890 -3.152 1.00 0.43 H new ATOM 66 N SER A 5 2.581 0.717 -3.695 1.00 0.13 N ATOM 67 CA SER A 5 3.412 0.238 -4.788 1.00 0.18 C ATOM 68 C SER A 5 2.704 -0.905 -5.509 1.00 0.18 C ATOM 69 O SER A 5 3.003 -1.222 -6.661 1.00 0.47 O ATOM 70 CB SER A 5 4.771 -0.222 -4.256 1.00 0.37 C ATOM 71 OG SER A 5 4.617 -1.098 -3.150 1.00 1.59 O ATOM 0 H SER A 5 2.824 0.342 -2.778 1.00 0.13 H new ATOM 0 HA SER A 5 3.578 1.051 -5.495 1.00 0.18 H new ATOM 0 HB2 SER A 5 5.324 -0.726 -5.049 1.00 0.37 H new ATOM 0 HB3 SER A 5 5.361 0.645 -3.958 1.00 0.37 H new ATOM 0 HG SER A 5 4.496 -0.573 -2.331 1.00 1.59 H new ATOM 77 N GLY A 6 1.742 -1.498 -4.814 1.00 0.16 N ATOM 78 CA GLY A 6 1.023 -2.640 -5.335 1.00 0.19 C ATOM 79 C GLY A 6 0.492 -3.523 -4.221 1.00 0.17 C ATOM 80 O GLY A 6 -0.721 -3.680 -4.078 1.00 0.25 O ATOM 0 H GLY A 6 1.445 -1.201 -3.885 1.00 0.16 H new ATOM 0 HA2 GLY A 6 0.194 -2.297 -5.954 1.00 0.19 H new ATOM 0 HA3 GLY A 6 1.682 -3.223 -5.979 1.00 0.19 H new ATOM 84 N PRO A 7 1.388 -4.108 -3.409 1.00 0.14 N ATOM 85 CA PRO A 7 1.014 -4.963 -2.274 1.00 0.21 C ATOM 86 C PRO A 7 0.059 -4.282 -1.291 1.00 0.24 C ATOM 87 O PRO A 7 -1.133 -4.589 -1.249 1.00 0.42 O ATOM 88 CB PRO A 7 2.357 -5.260 -1.584 1.00 0.26 C ATOM 89 CG PRO A 7 3.314 -4.260 -2.144 1.00 0.22 C ATOM 90 CD PRO A 7 2.848 -4.011 -3.543 1.00 0.15 C ATOM 0 HA PRO A 7 0.479 -5.850 -2.613 1.00 0.21 H new ATOM 0 HB2 PRO A 7 2.274 -5.162 -0.502 1.00 0.26 H new ATOM 0 HB3 PRO A 7 2.688 -6.278 -1.788 1.00 0.26 H new ATOM 0 HG2 PRO A 7 3.310 -3.341 -1.558 1.00 0.22 H new ATOM 0 HG3 PRO A 7 4.335 -4.642 -2.131 1.00 0.22 H new ATOM 0 HD2 PRO A 7 3.159 -3.032 -3.907 1.00 0.15 H new ATOM 0 HD3 PRO A 7 3.242 -4.750 -4.241 1.00 0.15 H new ATOM 98 N ASN A 8 0.589 -3.350 -0.512 1.00 0.16 N ATOM 99 CA ASN A 8 -0.179 -2.677 0.526 1.00 0.24 C ATOM 100 C ASN A 8 0.482 -1.346 0.857 1.00 0.13 C ATOM 101 O ASN A 8 1.670 -1.163 0.578 1.00 0.24 O ATOM 102 CB ASN A 8 -0.270 -3.555 1.783 1.00 0.52 C ATOM 103 CG ASN A 8 1.082 -3.868 2.398 1.00 1.15 C ATOM 104 OD1 ASN A 8 1.602 -3.100 3.203 1.00 2.04 O ATOM 105 ND2 ASN A 8 1.649 -5.010 2.042 1.00 1.87 N ATOM 0 H ASN A 8 1.558 -3.040 -0.581 1.00 0.16 H new ATOM 0 HA ASN A 8 -1.191 -2.498 0.164 1.00 0.24 H new ATOM 0 HB2 ASN A 8 -0.891 -3.052 2.525 1.00 0.52 H new ATOM 0 HB3 ASN A 8 -0.771 -4.489 1.529 1.00 0.52 H new ATOM 0 HD21 ASN A 8 2.549 -5.278 2.440 1.00 1.87 H new ATOM 0 HD22 ASN A 8 1.186 -5.622 1.370 1.00 1.87 H new ATOM 112 N PRO A 9 -0.283 -0.385 1.413 1.00 0.18 N ATOM 113 CA PRO A 9 0.228 0.955 1.741 1.00 0.28 C ATOM 114 C PRO A 9 1.231 0.970 2.892 1.00 0.34 C ATOM 115 O PRO A 9 0.998 1.583 3.934 1.00 0.82 O ATOM 116 CB PRO A 9 -1.029 1.735 2.115 1.00 0.37 C ATOM 117 CG PRO A 9 -2.002 0.705 2.564 1.00 0.39 C ATOM 118 CD PRO A 9 -1.719 -0.512 1.733 1.00 0.32 C ATOM 0 HA PRO A 9 0.783 1.376 0.903 1.00 0.28 H new ATOM 0 HB2 PRO A 9 -0.825 2.456 2.906 1.00 0.37 H new ATOM 0 HB3 PRO A 9 -1.413 2.296 1.263 1.00 0.37 H new ATOM 0 HG2 PRO A 9 -1.882 0.490 3.626 1.00 0.39 H new ATOM 0 HG3 PRO A 9 -3.027 1.047 2.421 1.00 0.39 H new ATOM 0 HD2 PRO A 9 -1.928 -1.430 2.282 1.00 0.32 H new ATOM 0 HD3 PRO A 9 -2.331 -0.533 0.831 1.00 0.32 H new ATOM 126 N SER A 10 2.337 0.280 2.695 1.00 0.94 N ATOM 127 CA SER A 10 3.465 0.348 3.601 1.00 1.08 C ATOM 128 C SER A 10 4.705 0.712 2.793 1.00 0.74 C ATOM 129 O SER A 10 5.843 0.490 3.216 1.00 0.85 O ATOM 130 CB SER A 10 3.655 -0.991 4.322 1.00 1.63 C ATOM 131 OG SER A 10 4.686 -0.915 5.294 1.00 2.03 O ATOM 0 H SER A 10 2.478 -0.344 1.901 1.00 0.94 H new ATOM 0 HA SER A 10 3.288 1.107 4.363 1.00 1.08 H new ATOM 0 HB2 SER A 10 2.721 -1.283 4.802 1.00 1.63 H new ATOM 0 HB3 SER A 10 3.895 -1.767 3.595 1.00 1.63 H new ATOM 0 HG SER A 10 5.437 -0.398 4.935 1.00 2.03 H new ATOM 137 N SER A 11 4.459 1.277 1.617 1.00 0.69 N ATOM 138 CA SER A 11 5.517 1.621 0.687 1.00 1.03 C ATOM 139 C SER A 11 6.019 3.031 0.959 1.00 1.58 C ATOM 140 O SER A 11 5.240 3.983 0.981 1.00 2.41 O ATOM 141 CB SER A 11 4.991 1.516 -0.744 1.00 2.20 C ATOM 142 OG SER A 11 4.286 0.299 -0.937 1.00 2.99 O ATOM 0 H SER A 11 3.522 1.507 1.286 1.00 0.69 H new ATOM 0 HA SER A 11 6.348 0.927 0.817 1.00 1.03 H new ATOM 0 HB2 SER A 11 4.334 2.359 -0.957 1.00 2.20 H new ATOM 0 HB3 SER A 11 5.822 1.575 -1.446 1.00 2.20 H new ATOM 0 HG SER A 11 3.339 0.432 -0.722 1.00 2.99 H new ATOM 148 N ASN A 12 7.314 3.157 1.187 1.00 2.18 N ATOM 149 CA ASN A 12 7.918 4.453 1.445 1.00 3.40 C ATOM 150 C ASN A 12 9.122 4.656 0.541 1.00 4.15 C ATOM 151 O ASN A 12 8.947 5.226 -0.552 1.00 4.53 O ATOM 152 CB ASN A 12 8.327 4.576 2.915 1.00 4.29 C ATOM 153 CG ASN A 12 7.137 4.669 3.856 1.00 4.67 C ATOM 154 OD1 ASN A 12 6.080 5.343 3.428 1.00 4.87 O flip ATOM 155 ND2 ASN A 12 7.172 4.153 4.971 1.00 5.23 N flip ATOM 156 OXT ASN A 12 10.231 4.219 0.912 1.00 4.76 O ATOM 0 H ASN A 12 7.970 2.376 1.199 1.00 2.18 H new ATOM 0 HA ASN A 12 7.182 5.228 1.231 1.00 3.40 H new ATOM 0 HB2 ASN A 12 8.935 3.714 3.191 1.00 4.29 H new ATOM 0 HB3 ASN A 12 8.952 5.460 3.040 1.00 4.29 H new ATOM 0 HD21 ASN A 12 8.002 3.641 5.270 1.00 5.23 H new ATOM 0 HD22 ASN A 12 6.371 4.237 5.597 1.00 5.23 H new TER 163 ASN A 12