USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 107 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 9 ASN : amide:sc= -1.46 K(o=-3.2,f=-5.1!) USER MOD Set 1.2: A 14 THR OG1 : rot -129:sc= -1.72 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 61:sc= 1.16 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.546 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0093) USER MOD Single : A 16 SER OG : rot -62:sc= 0.955 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.701 5.938 -5.384 1.00 0.00 N ATOM 2 CA SER A 1 2.468 4.677 -5.554 1.00 0.00 C ATOM 3 C SER A 1 3.722 4.672 -4.688 1.00 0.00 C ATOM 4 O SER A 1 4.786 5.122 -5.114 1.00 0.00 O ATOM 5 CB SER A 1 2.845 4.532 -7.031 1.00 0.00 C ATOM 6 OG SER A 1 3.836 5.476 -7.398 1.00 0.00 O ATOM 0 H1 SER A 1 0.853 5.912 -5.986 1.00 0.00 H new ATOM 0 H2 SER A 1 1.416 6.040 -4.389 1.00 0.00 H new ATOM 0 H3 SER A 1 2.296 6.746 -5.658 1.00 0.00 H new ATOM 0 HA SER A 1 1.849 3.837 -5.239 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.212 3.523 -7.219 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.959 4.670 -7.651 1.00 0.00 H new ATOM 0 HG SER A 1 4.645 5.324 -6.867 1.00 0.00 H new ATOM 14 N GLY A 2 3.591 4.160 -3.469 1.00 0.00 N ATOM 15 CA GLY A 2 4.722 4.107 -2.561 1.00 0.00 C ATOM 16 C GLY A 2 4.743 5.273 -1.591 1.00 0.00 C ATOM 17 O GLY A 2 5.212 5.139 -0.461 1.00 0.00 O ATOM 0 H GLY A 2 2.722 3.781 -3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.690 3.173 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.647 4.102 -3.138 1.00 0.00 H new ATOM 21 N THR A 3 4.233 6.419 -2.035 1.00 0.00 N ATOM 22 CA THR A 3 4.193 7.617 -1.203 1.00 0.00 C ATOM 23 C THR A 3 5.599 8.155 -0.953 1.00 0.00 C ATOM 24 O THR A 3 5.963 9.220 -1.452 1.00 0.00 O ATOM 25 CB THR A 3 3.503 7.321 0.132 1.00 0.00 C ATOM 26 OG1 THR A 3 2.680 6.173 0.026 1.00 0.00 O ATOM 27 CG2 THR A 3 2.638 8.462 0.624 1.00 0.00 C ATOM 0 H THR A 3 3.841 6.543 -2.969 1.00 0.00 H new ATOM 0 HA THR A 3 3.621 8.376 -1.737 1.00 0.00 H new ATOM 0 HB THR A 3 4.311 7.164 0.847 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.249 5.999 0.889 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.179 8.187 1.573 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.253 9.351 0.762 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.859 8.670 -0.109 1.00 0.00 H new ATOM 32 N GLU A 4 6.385 7.414 -0.178 1.00 0.00 N ATOM 33 CA GLU A 4 7.750 7.818 0.136 1.00 0.00 C ATOM 34 C GLU A 4 8.455 6.753 0.968 1.00 0.00 C ATOM 35 O GLU A 4 9.396 6.111 0.503 1.00 0.00 O ATOM 36 CB GLU A 4 7.749 9.151 0.888 1.00 0.00 C ATOM 37 CG GLU A 4 8.920 10.052 0.530 1.00 0.00 C ATOM 38 CD GLU A 4 10.200 9.650 1.235 1.00 0.00 C ATOM 39 OE1 GLU A 4 10.210 9.629 2.484 1.00 0.00 O ATOM 40 OE2 GLU A 4 11.194 9.355 0.538 1.00 0.00 O ATOM 0 H GLU A 4 6.099 6.530 0.244 1.00 0.00 H new ATOM 0 HA GLU A 4 8.292 7.938 -0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.818 9.677 0.676 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.767 8.954 1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.079 10.024 -0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.674 11.082 0.790 1.00 0.00 H new ATOM 47 N ALA A 5 7.993 6.570 2.201 1.00 0.00 N ATOM 48 CA ALA A 5 8.580 5.582 3.098 1.00 0.00 C ATOM 49 C ALA A 5 7.895 4.228 2.947 1.00 0.00 C ATOM 50 O ALA A 5 7.021 4.055 2.097 1.00 0.00 O ATOM 51 CB ALA A 5 8.493 6.061 4.539 1.00 0.00 C ATOM 0 H ALA A 5 7.214 7.093 2.601 1.00 0.00 H new ATOM 0 HA ALA A 5 9.629 5.461 2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.935 5.314 5.198 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.034 7.002 4.643 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.448 6.211 4.810 1.00 0.00 H new ATOM 57 N GLU A 6 8.297 3.271 3.776 1.00 0.00 N ATOM 58 CA GLU A 6 7.721 1.932 3.735 1.00 0.00 C ATOM 59 C GLU A 6 6.512 1.830 4.660 1.00 0.00 C ATOM 60 O GLU A 6 6.435 0.936 5.504 1.00 0.00 O ATOM 61 CB GLU A 6 8.772 0.891 4.128 1.00 0.00 C ATOM 62 CG GLU A 6 9.609 0.400 2.958 1.00 0.00 C ATOM 63 CD GLU A 6 10.325 -0.903 3.260 1.00 0.00 C ATOM 64 OE1 GLU A 6 9.707 -1.788 3.888 1.00 0.00 O ATOM 65 OE2 GLU A 6 11.502 -1.037 2.868 1.00 0.00 O ATOM 0 H GLU A 6 9.020 3.398 4.485 1.00 0.00 H new ATOM 0 HA GLU A 6 7.390 1.736 2.715 1.00 0.00 H new ATOM 0 HB2 GLU A 6 9.432 1.320 4.882 1.00 0.00 H new ATOM 0 HB3 GLU A 6 8.273 0.039 4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.967 0.264 2.088 1.00 0.00 H new ATOM 0 HG3 GLU A 6 10.343 1.162 2.696 1.00 0.00 H new ATOM 72 N THR A 7 5.569 2.753 4.497 1.00 0.00 N ATOM 73 CA THR A 7 4.364 2.767 5.317 1.00 0.00 C ATOM 74 C THR A 7 3.447 1.602 4.957 1.00 0.00 C ATOM 75 O THR A 7 2.732 1.076 5.809 1.00 0.00 O ATOM 76 CB THR A 7 3.618 4.090 5.141 1.00 0.00 C ATOM 77 OG1 THR A 7 2.492 4.150 5.998 1.00 0.00 O ATOM 78 CG2 THR A 7 3.131 4.320 3.726 1.00 0.00 C ATOM 0 H THR A 7 5.617 3.500 3.805 1.00 0.00 H new ATOM 0 HA THR A 7 4.663 2.662 6.360 1.00 0.00 H new ATOM 0 HB THR A 7 4.344 4.865 5.388 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.030 5.005 5.871 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.611 5.276 3.671 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.982 4.331 3.045 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.449 3.519 3.441 1.00 0.00 H new ATOM 83 N GLU A 8 3.474 1.204 3.690 1.00 0.00 N ATOM 84 CA GLU A 8 2.646 0.101 3.217 1.00 0.00 C ATOM 85 C GLU A 8 1.165 0.410 3.414 1.00 0.00 C ATOM 86 O GLU A 8 0.368 -0.482 3.707 1.00 0.00 O ATOM 87 CB GLU A 8 3.012 -1.190 3.952 1.00 0.00 C ATOM 88 CG GLU A 8 4.149 -1.959 3.300 1.00 0.00 C ATOM 89 CD GLU A 8 4.496 -3.231 4.048 1.00 0.00 C ATOM 90 OE1 GLU A 8 3.588 -4.063 4.257 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.676 -3.396 4.424 1.00 0.00 O ATOM 0 H GLU A 8 4.061 1.629 2.972 1.00 0.00 H new ATOM 0 HA GLU A 8 2.833 -0.030 2.151 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.289 -0.948 4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.132 -1.832 4.002 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.874 -2.208 2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.031 -1.321 3.247 1.00 0.00 H new ATOM 98 N ASN A 9 0.803 1.678 3.253 1.00 0.00 N ATOM 99 CA ASN A 9 -0.582 2.104 3.412 1.00 0.00 C ATOM 100 C ASN A 9 -0.766 3.544 2.942 1.00 0.00 C ATOM 101 O ASN A 9 -0.460 4.489 3.669 1.00 0.00 O ATOM 102 CB ASN A 9 -1.012 1.974 4.875 1.00 0.00 C ATOM 103 CG ASN A 9 -2.472 2.324 5.083 1.00 0.00 C ATOM 104 OD1 ASN A 9 -3.326 1.442 5.174 1.00 0.00 O ATOM 105 ND2 ASN A 9 -2.766 3.616 5.157 1.00 0.00 N ATOM 0 H ASN A 9 1.450 2.429 3.012 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.208 1.457 2.797 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.834 0.953 5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.394 2.626 5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.732 3.912 5.295 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.026 4.313 5.076 1.00 0.00 H new ATOM 110 N PHE A 10 -1.269 3.701 1.722 1.00 0.00 N ATOM 111 CA PHE A 10 -1.495 5.026 1.154 1.00 0.00 C ATOM 112 C PHE A 10 -2.991 5.324 1.050 1.00 0.00 C ATOM 113 O PHE A 10 -3.572 5.937 1.947 1.00 0.00 O ATOM 114 CB PHE A 10 -0.826 5.129 -0.222 1.00 0.00 C ATOM 115 CG PHE A 10 -1.171 6.385 -0.974 1.00 0.00 C ATOM 116 CD1 PHE A 10 -1.091 7.622 -0.356 1.00 0.00 C ATOM 117 CD2 PHE A 10 -1.575 6.324 -2.297 1.00 0.00 C ATOM 118 CE1 PHE A 10 -1.408 8.778 -1.046 1.00 0.00 C ATOM 119 CE2 PHE A 10 -1.894 7.476 -2.993 1.00 0.00 C ATOM 120 CZ PHE A 10 -1.810 8.705 -2.365 1.00 0.00 C ATOM 0 H PHE A 10 -1.528 2.929 1.108 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.050 5.769 1.816 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.255 5.079 -0.094 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.116 4.266 -0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.778 7.685 0.676 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.642 5.366 -2.791 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.341 9.737 -0.554 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.208 7.416 -4.025 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.058 9.607 -2.905 1.00 0.00 H new ATOM 130 N VAL A 11 -3.611 4.888 -0.044 1.00 0.00 N ATOM 131 CA VAL A 11 -5.037 5.111 -0.257 1.00 0.00 C ATOM 132 C VAL A 11 -5.614 4.068 -1.207 1.00 0.00 C ATOM 133 O VAL A 11 -6.395 3.206 -0.803 1.00 0.00 O ATOM 134 CB VAL A 11 -5.313 6.517 -0.825 1.00 0.00 C ATOM 135 CG1 VAL A 11 -6.810 6.773 -0.921 1.00 0.00 C ATOM 136 CG2 VAL A 11 -4.639 7.582 0.028 1.00 0.00 C ATOM 0 H VAL A 11 -3.147 4.378 -0.796 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.520 5.025 0.716 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.893 6.568 -1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.983 7.771 -1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.264 6.032 -1.579 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.256 6.700 0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.846 8.567 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.025 7.531 1.046 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.562 7.412 0.039 1.00 0.00 H new ATOM 140 N HIS A 12 -5.223 4.154 -2.472 1.00 0.00 N ATOM 141 CA HIS A 12 -5.696 3.219 -3.485 1.00 0.00 C ATOM 142 C HIS A 12 -4.935 1.898 -3.403 1.00 0.00 C ATOM 143 O HIS A 12 -5.538 0.832 -3.281 1.00 0.00 O ATOM 144 CB HIS A 12 -5.542 3.827 -4.882 1.00 0.00 C ATOM 145 CG HIS A 12 -6.805 4.426 -5.416 1.00 0.00 C ATOM 146 ND1 HIS A 12 -6.978 5.782 -5.597 1.00 0.00 N ATOM 147 CD2 HIS A 12 -7.963 3.845 -5.811 1.00 0.00 C ATOM 148 CE1 HIS A 12 -8.187 6.010 -6.079 1.00 0.00 C ATOM 149 NE2 HIS A 12 -8.805 4.851 -6.219 1.00 0.00 N ATOM 0 H HIS A 12 -4.578 4.863 -2.822 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.751 3.021 -3.298 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.770 4.595 -4.852 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.197 3.055 -5.569 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.183 2.788 -5.806 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.600 6.979 -6.318 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.753 4.724 -6.573 1.00 0.00 H new ATOM 158 N PRO A 13 -3.593 1.952 -3.466 1.00 0.00 N ATOM 159 CA PRO A 13 -2.752 0.757 -3.396 1.00 0.00 C ATOM 160 C PRO A 13 -2.523 0.280 -1.963 1.00 0.00 C ATOM 161 O PRO A 13 -1.803 -0.692 -1.732 1.00 0.00 O ATOM 162 CB PRO A 13 -1.443 1.231 -4.018 1.00 0.00 C ATOM 163 CG PRO A 13 -1.367 2.679 -3.672 1.00 0.00 C ATOM 164 CD PRO A 13 -2.788 3.181 -3.610 1.00 0.00 C ATOM 0 HA PRO A 13 -3.206 -0.096 -3.901 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.591 0.682 -3.617 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.439 1.080 -5.098 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.863 2.823 -2.716 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.795 3.227 -4.420 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.937 3.857 -2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.057 3.731 -4.512 1.00 0.00 H new ATOM 172 N THR A 14 -3.135 0.969 -1.003 1.00 0.00 N ATOM 173 CA THR A 14 -2.992 0.613 0.404 1.00 0.00 C ATOM 174 C THR A 14 -3.462 -0.817 0.654 1.00 0.00 C ATOM 175 O THR A 14 -2.886 -1.539 1.469 1.00 0.00 O ATOM 176 CB THR A 14 -3.784 1.585 1.281 1.00 0.00 C ATOM 177 OG1 THR A 14 -3.550 1.325 2.654 1.00 0.00 O ATOM 178 CG2 THR A 14 -5.278 1.521 1.049 1.00 0.00 C ATOM 0 H THR A 14 -3.734 1.776 -1.175 1.00 0.00 H new ATOM 0 HA THR A 14 -1.936 0.679 0.664 1.00 0.00 H new ATOM 0 HB THR A 14 -3.433 2.578 1.001 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.407 1.244 3.122 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.779 2.235 1.703 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.496 1.766 0.009 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.637 0.515 1.268 1.00 0.00 H new ATOM 183 N GLY A 15 -4.515 -1.220 -0.051 1.00 0.00 N ATOM 184 CA GLY A 15 -5.044 -2.561 0.109 1.00 0.00 C ATOM 185 C GLY A 15 -6.517 -2.650 -0.242 1.00 0.00 C ATOM 186 O GLY A 15 -6.875 -2.802 -1.410 1.00 0.00 O ATOM 0 H GLY A 15 -5.010 -0.642 -0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.481 -3.248 -0.523 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.899 -2.885 1.140 1.00 0.00 H new ATOM 190 N SER A 16 -7.372 -2.553 0.770 1.00 0.00 N ATOM 191 CA SER A 16 -8.815 -2.623 0.565 1.00 0.00 C ATOM 192 C SER A 16 -9.208 -3.940 -0.096 1.00 0.00 C ATOM 193 O SER A 16 -10.133 -3.987 -0.908 1.00 0.00 O ATOM 194 CB SER A 16 -9.286 -1.446 -0.293 1.00 0.00 C ATOM 195 OG SER A 16 -9.091 -1.708 -1.672 1.00 0.00 O ATOM 0 H SER A 16 -7.091 -2.425 1.742 1.00 0.00 H new ATOM 0 HA SER A 16 -9.299 -2.570 1.540 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.342 -1.253 -0.102 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.741 -0.545 -0.010 1.00 0.00 H new ATOM 0 HG SER A 16 -8.134 -1.824 -1.851 1.00 0.00 H new ATOM 201 N SER A 17 -8.501 -5.008 0.258 1.00 0.00 N ATOM 202 CA SER A 17 -8.777 -6.327 -0.302 1.00 0.00 C ATOM 203 C SER A 17 -10.158 -6.819 0.123 1.00 0.00 C ATOM 204 O SER A 17 -10.318 -7.396 1.198 1.00 0.00 O ATOM 205 CB SER A 17 -7.707 -7.326 0.144 1.00 0.00 C ATOM 206 OG SER A 17 -6.547 -7.225 -0.663 1.00 0.00 O ATOM 0 H SER A 17 -7.733 -4.987 0.929 1.00 0.00 H new ATOM 0 HA SER A 17 -8.758 -6.246 -1.389 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.446 -7.143 1.186 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.105 -8.339 0.089 1.00 0.00 H new ATOM 0 HG SER A 17 -5.878 -7.872 -0.357 1.00 0.00 H new ATOM 212 N ARG A 18 -11.150 -6.588 -0.731 1.00 0.00 N ATOM 213 CA ARG A 18 -12.516 -7.009 -0.445 1.00 0.00 C ATOM 214 C ARG A 18 -13.419 -6.785 -1.654 1.00 0.00 C ATOM 215 O ARG A 18 -13.097 -5.997 -2.544 1.00 0.00 O ATOM 216 CB ARG A 18 -13.065 -6.246 0.764 1.00 0.00 C ATOM 217 CG ARG A 18 -14.264 -6.917 1.413 1.00 0.00 C ATOM 218 CD ARG A 18 -14.426 -6.486 2.862 1.00 0.00 C ATOM 219 NE ARG A 18 -15.288 -7.397 3.611 1.00 0.00 N ATOM 220 CZ ARG A 18 -15.836 -7.101 4.787 1.00 0.00 C ATOM 221 NH1 ARG A 18 -15.613 -5.919 5.351 1.00 0.00 N ATOM 222 NH2 ARG A 18 -16.607 -7.987 5.401 1.00 0.00 N ATOM 0 H ARG A 18 -11.033 -6.112 -1.626 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.501 -8.075 -0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.273 -6.139 1.506 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.347 -5.241 0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.167 -6.669 0.855 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.147 -8.000 1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.447 -6.440 3.338 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.845 -5.480 2.896 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.481 -8.314 3.209 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.020 -5.234 4.883 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.035 -5.696 6.252 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.780 -8.896 4.972 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.027 -7.760 6.302 1.00 0.00 H new ATOM 236 N SER A 19 -14.549 -7.484 -1.680 1.00 0.00 N ATOM 237 CA SER A 19 -15.499 -7.362 -2.780 1.00 0.00 C ATOM 238 C SER A 19 -16.922 -7.206 -2.256 1.00 0.00 C ATOM 239 O SER A 19 -17.642 -6.301 -2.671 1.00 99.99 O ATOM 240 CB SER A 19 -15.410 -8.584 -3.695 1.00 0.00 C ATOM 241 OG SER A 19 -14.085 -8.780 -4.159 1.00 0.00 O ATOM 0 H SER A 19 -14.829 -8.141 -0.952 1.00 0.00 H new ATOM 0 HA SER A 19 -15.243 -6.470 -3.351 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.745 -9.470 -3.156 1.00 0.00 H new ATOM 0 HB3 SER A 19 -16.081 -8.455 -4.545 1.00 0.00 H new ATOM 0 HG SER A 19 -14.055 -9.568 -4.741 1.00 0.00 H new TER 247 SER A 19