USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 hydrogens (3 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 120 SER OG : rot 180:sc= 0 USER MOD Single : A 122 GLN : amide:sc= -1.76 K(o=-1.8,f=-0.65) USER MOD Single : A 137 LYS NZ :NH3+ 171:sc= 1.08 (180deg=0.989) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 14.669 5.107 -1.029 1.00 1.83 C HETATM 2 O ACE A 119 13.656 4.745 -1.632 1.00 2.58 O HETATM 3 CH3 ACE A 119 14.941 6.567 -0.782 1.00 2.30 C HETATM 0 H1 ACE A 119 15.001 6.749 0.291 1.00 2.30 H new HETATM 0 H2 ACE A 119 15.885 6.846 -1.251 1.00 2.30 H new HETATM 0 H3 ACE A 119 14.134 7.164 -1.207 1.00 2.30 H new ATOM 7 N SER A 120 15.572 4.255 -0.568 1.00 0.79 N ATOM 8 CA SER A 120 15.425 2.821 -0.745 1.00 0.48 C ATOM 9 C SER A 120 14.386 2.264 0.219 1.00 0.38 C ATOM 10 O SER A 120 13.613 1.382 -0.129 1.00 0.44 O ATOM 11 CB SER A 120 16.775 2.134 -0.537 1.00 0.83 C ATOM 12 OG SER A 120 17.771 2.706 -1.371 1.00 1.27 O ATOM 0 H SER A 120 16.416 4.534 -0.068 1.00 0.79 H new ATOM 0 HA SER A 120 15.081 2.625 -1.760 1.00 0.48 H new ATOM 0 HB2 SER A 120 17.075 2.223 0.507 1.00 0.83 H new ATOM 0 HB3 SER A 120 16.682 1.070 -0.753 1.00 0.83 H new ATOM 0 HG SER A 120 18.626 2.251 -1.219 1.00 1.27 H new ATOM 18 N ARG A 121 14.362 2.807 1.423 1.00 0.38 N ATOM 19 CA ARG A 121 13.376 2.414 2.426 1.00 0.33 C ATOM 20 C ARG A 121 12.022 3.026 2.090 1.00 0.25 C ATOM 21 O ARG A 121 10.986 2.591 2.597 1.00 0.26 O ATOM 22 CB ARG A 121 13.818 2.871 3.818 1.00 0.41 C ATOM 23 CG ARG A 121 15.150 2.293 4.268 1.00 1.22 C ATOM 24 CD ARG A 121 15.081 0.786 4.448 1.00 2.04 C ATOM 25 NE ARG A 121 16.349 0.230 4.917 1.00 3.05 N ATOM 26 CZ ARG A 121 16.613 -1.074 4.990 1.00 3.89 C ATOM 27 NH1 ARG A 121 15.695 -1.965 4.631 1.00 3.88 N ATOM 28 NH2 ARG A 121 17.796 -1.484 5.428 1.00 4.83 N ATOM 0 H ARG A 121 15.015 3.525 1.735 1.00 0.38 H new ATOM 0 HA ARG A 121 13.292 1.327 2.423 1.00 0.33 H new ATOM 0 HB2 ARG A 121 13.885 3.959 3.827 1.00 0.41 H new ATOM 0 HB3 ARG A 121 13.051 2.593 4.541 1.00 0.41 H new ATOM 0 HG2 ARG A 121 15.918 2.536 3.534 1.00 1.22 H new ATOM 0 HG3 ARG A 121 15.449 2.758 5.208 1.00 1.22 H new ATOM 0 HD2 ARG A 121 14.293 0.542 5.160 1.00 2.04 H new ATOM 0 HD3 ARG A 121 14.810 0.320 3.501 1.00 2.04 H new ATOM 0 HE ARG A 121 17.078 0.882 5.207 1.00 3.05 H new ATOM 0 HH11 ARG A 121 14.783 -1.652 4.298 1.00 3.88 H new ATOM 0 HH12 ARG A 121 15.902 -2.962 4.689 1.00 3.88 H new ATOM 0 HH21 ARG A 121 18.501 -0.802 5.708 1.00 4.83 H new ATOM 0 HH22 ARG A 121 18.001 -2.482 5.485 1.00 4.83 H new ATOM 42 N GLN A 122 12.038 4.029 1.217 1.00 0.25 N ATOM 43 CA GLN A 122 10.814 4.692 0.800 1.00 0.22 C ATOM 44 C GLN A 122 9.978 3.747 -0.050 1.00 0.13 C ATOM 45 O GLN A 122 8.817 3.501 0.257 1.00 0.11 O ATOM 46 CB GLN A 122 11.122 5.976 0.026 1.00 0.28 C ATOM 47 CG GLN A 122 9.879 6.743 -0.414 1.00 0.33 C ATOM 48 CD GLN A 122 8.951 7.120 0.736 1.00 1.07 C ATOM 49 OE1 GLN A 122 7.737 7.202 0.561 1.00 2.08 O ATOM 50 NE2 GLN A 122 9.506 7.378 1.909 1.00 1.48 N ATOM 0 H GLN A 122 12.886 4.398 0.787 1.00 0.25 H new ATOM 0 HA GLN A 122 10.248 4.965 1.691 1.00 0.22 H new ATOM 0 HB2 GLN A 122 11.737 6.626 0.649 1.00 0.28 H new ATOM 0 HB3 GLN A 122 11.713 5.725 -0.855 1.00 0.28 H new ATOM 0 HG2 GLN A 122 10.188 7.651 -0.932 1.00 0.33 H new ATOM 0 HG3 GLN A 122 9.325 6.138 -1.132 1.00 0.33 H new ATOM 0 HE21 GLN A 122 10.517 7.301 2.023 1.00 1.48 H new ATOM 0 HE22 GLN A 122 8.923 7.654 2.699 1.00 1.48 H new ATOM 59 N VAL A 123 10.578 3.190 -1.098 1.00 0.12 N ATOM 60 CA VAL A 123 9.876 2.230 -1.945 1.00 0.08 C ATOM 61 C VAL A 123 9.430 1.022 -1.120 1.00 0.05 C ATOM 62 O VAL A 123 8.377 0.442 -1.362 1.00 0.05 O ATOM 63 CB VAL A 123 10.745 1.766 -3.141 1.00 0.13 C ATOM 64 CG1 VAL A 123 12.042 1.130 -2.674 1.00 0.16 C ATOM 65 CG2 VAL A 123 9.967 0.800 -4.017 1.00 0.14 C ATOM 0 H VAL A 123 11.539 3.384 -1.380 1.00 0.12 H new ATOM 0 HA VAL A 123 8.999 2.735 -2.351 1.00 0.08 H new ATOM 0 HB VAL A 123 11.001 2.648 -3.728 1.00 0.13 H new ATOM 0 HG11 VAL A 123 12.626 0.817 -3.539 1.00 0.16 H new ATOM 0 HG12 VAL A 123 12.614 1.854 -2.093 1.00 0.16 H new ATOM 0 HG13 VAL A 123 11.819 0.262 -2.053 1.00 0.16 H new ATOM 0 HG21 VAL A 123 10.591 0.483 -4.853 1.00 0.14 H new ATOM 0 HG22 VAL A 123 9.677 -0.071 -3.430 1.00 0.14 H new ATOM 0 HG23 VAL A 123 9.073 1.294 -4.398 1.00 0.14 H new ATOM 75 N GLU A 124 10.238 0.681 -0.128 1.00 0.07 N ATOM 76 CA GLU A 124 9.934 -0.392 0.806 1.00 0.08 C ATOM 77 C GLU A 124 8.606 -0.148 1.522 1.00 0.05 C ATOM 78 O GLU A 124 7.836 -1.081 1.749 1.00 0.09 O ATOM 79 CB GLU A 124 11.068 -0.518 1.829 1.00 0.14 C ATOM 80 CG GLU A 124 12.381 -0.981 1.225 1.00 1.00 C ATOM 81 CD GLU A 124 12.284 -2.341 0.566 1.00 1.33 C ATOM 82 OE1 GLU A 124 11.989 -2.401 -0.647 1.00 2.28 O ATOM 83 OE2 GLU A 124 12.529 -3.357 1.252 1.00 1.43 O ATOM 0 H GLU A 124 11.129 1.144 0.053 1.00 0.07 H new ATOM 0 HA GLU A 124 9.843 -1.321 0.243 1.00 0.08 H new ATOM 0 HB2 GLU A 124 11.220 0.447 2.312 1.00 0.14 H new ATOM 0 HB3 GLU A 124 10.768 -1.220 2.607 1.00 0.14 H new ATOM 0 HG2 GLU A 124 12.713 -0.250 0.488 1.00 1.00 H new ATOM 0 HG3 GLU A 124 13.141 -1.015 2.005 1.00 1.00 H new ATOM 90 N LEU A 125 8.333 1.101 1.876 1.00 0.03 N ATOM 91 CA LEU A 125 7.088 1.430 2.562 1.00 0.05 C ATOM 92 C LEU A 125 5.983 1.785 1.563 1.00 0.05 C ATOM 93 O LEU A 125 4.800 1.687 1.878 1.00 0.09 O ATOM 94 CB LEU A 125 7.308 2.565 3.576 1.00 0.07 C ATOM 95 CG LEU A 125 7.494 3.969 2.995 1.00 0.06 C ATOM 96 CD1 LEU A 125 6.153 4.672 2.851 1.00 0.13 C ATOM 97 CD2 LEU A 125 8.431 4.784 3.869 1.00 0.09 C ATOM 0 H LEU A 125 8.948 1.896 1.703 1.00 0.03 H new ATOM 0 HA LEU A 125 6.762 0.547 3.111 1.00 0.05 H new ATOM 0 HB2 LEU A 125 6.456 2.586 4.255 1.00 0.07 H new ATOM 0 HB3 LEU A 125 8.187 2.323 4.174 1.00 0.07 H new ATOM 0 HG LEU A 125 7.939 3.875 2.004 1.00 0.06 H new ATOM 0 HD11 LEU A 125 6.307 5.668 2.436 1.00 0.13 H new ATOM 0 HD12 LEU A 125 5.510 4.097 2.184 1.00 0.13 H new ATOM 0 HD13 LEU A 125 5.679 4.755 3.829 1.00 0.13 H new ATOM 0 HD21 LEU A 125 8.553 5.780 3.442 1.00 0.09 H new ATOM 0 HD22 LEU A 125 8.012 4.868 4.872 1.00 0.09 H new ATOM 0 HD23 LEU A 125 9.401 4.290 3.921 1.00 0.09 H new ATOM 109 N GLU A 126 6.366 2.195 0.361 1.00 0.04 N ATOM 110 CA GLU A 126 5.396 2.528 -0.680 1.00 0.05 C ATOM 111 C GLU A 126 4.813 1.266 -1.275 1.00 0.04 C ATOM 112 O GLU A 126 3.615 1.182 -1.548 1.00 0.05 O ATOM 113 CB GLU A 126 6.060 3.342 -1.781 1.00 0.06 C ATOM 114 CG GLU A 126 6.504 4.710 -1.321 1.00 0.13 C ATOM 115 CD GLU A 126 5.443 5.774 -1.519 1.00 0.47 C ATOM 116 OE1 GLU A 126 4.520 5.863 -0.680 1.00 0.74 O ATOM 117 OE2 GLU A 126 5.515 6.522 -2.512 1.00 0.81 O ATOM 0 H GLU A 126 7.340 2.306 0.080 1.00 0.04 H new ATOM 0 HA GLU A 126 4.598 3.117 -0.228 1.00 0.05 H new ATOM 0 HB2 GLU A 126 6.923 2.794 -2.159 1.00 0.06 H new ATOM 0 HB3 GLU A 126 5.364 3.453 -2.612 1.00 0.06 H new ATOM 0 HG2 GLU A 126 6.771 4.663 -0.265 1.00 0.13 H new ATOM 0 HG3 GLU A 126 7.404 4.996 -1.865 1.00 0.13 H new ATOM 124 N ARG A 127 5.681 0.293 -1.473 1.00 0.03 N ATOM 125 CA ARG A 127 5.284 -0.995 -2.020 1.00 0.04 C ATOM 126 C ARG A 127 4.202 -1.636 -1.152 1.00 0.03 C ATOM 127 O ARG A 127 3.257 -2.233 -1.667 1.00 0.05 O ATOM 128 CB ARG A 127 6.494 -1.932 -2.142 1.00 0.04 C ATOM 129 CG ARG A 127 7.009 -2.456 -0.813 1.00 0.06 C ATOM 130 CD ARG A 127 8.052 -3.541 -1.007 1.00 0.12 C ATOM 131 NE ARG A 127 8.405 -4.189 0.253 1.00 1.21 N ATOM 132 CZ ARG A 127 9.435 -5.017 0.401 1.00 1.61 C ATOM 133 NH1 ARG A 127 10.230 -5.285 -0.628 1.00 1.38 N ATOM 134 NH2 ARG A 127 9.667 -5.581 1.578 1.00 2.65 N ATOM 0 H ARG A 127 6.676 0.369 -1.262 1.00 0.03 H new ATOM 0 HA ARG A 127 4.877 -0.829 -3.017 1.00 0.04 H new ATOM 0 HB2 ARG A 127 6.223 -2.778 -2.773 1.00 0.04 H new ATOM 0 HB3 ARG A 127 7.301 -1.402 -2.649 1.00 0.04 H new ATOM 0 HG2 ARG A 127 7.439 -1.635 -0.240 1.00 0.06 H new ATOM 0 HG3 ARG A 127 6.177 -2.850 -0.230 1.00 0.06 H new ATOM 0 HD2 ARG A 127 7.674 -4.287 -1.705 1.00 0.12 H new ATOM 0 HD3 ARG A 127 8.946 -3.109 -1.456 1.00 0.12 H new ATOM 0 HE ARG A 127 7.826 -3.995 1.070 1.00 1.21 H new ATOM 0 HH11 ARG A 127 10.052 -4.855 -1.536 1.00 1.38 H new ATOM 0 HH12 ARG A 127 11.019 -5.921 -0.511 1.00 1.38 H new ATOM 0 HH21 ARG A 127 9.056 -5.380 2.369 1.00 2.65 H new ATOM 0 HH22 ARG A 127 10.457 -6.216 1.692 1.00 2.65 H new ATOM 148 N GLU A 128 4.331 -1.489 0.166 1.00 0.03 N ATOM 149 CA GLU A 128 3.340 -2.028 1.078 1.00 0.03 C ATOM 150 C GLU A 128 2.090 -1.162 1.072 1.00 0.04 C ATOM 151 O GLU A 128 0.982 -1.685 1.088 1.00 0.07 O ATOM 152 CB GLU A 128 3.894 -2.170 2.496 1.00 0.07 C ATOM 153 CG GLU A 128 4.424 -0.888 3.086 1.00 0.09 C ATOM 154 CD GLU A 128 4.654 -0.986 4.578 1.00 0.24 C ATOM 155 OE1 GLU A 128 5.711 -1.501 4.992 1.00 0.39 O ATOM 156 OE2 GLU A 128 3.770 -0.554 5.345 1.00 0.42 O ATOM 0 H GLU A 128 5.107 -1.005 0.617 1.00 0.03 H new ATOM 0 HA GLU A 128 3.077 -3.027 0.731 1.00 0.03 H new ATOM 0 HB2 GLU A 128 3.107 -2.556 3.144 1.00 0.07 H new ATOM 0 HB3 GLU A 128 4.694 -2.911 2.489 1.00 0.07 H new ATOM 0 HG2 GLU A 128 5.361 -0.626 2.594 1.00 0.09 H new ATOM 0 HG3 GLU A 128 3.720 -0.081 2.883 1.00 0.09 H new ATOM 163 N LEU A 129 2.266 0.161 1.028 1.00 0.03 N ATOM 164 CA LEU A 129 1.132 1.073 0.900 1.00 0.05 C ATOM 165 C LEU A 129 0.271 0.668 -0.286 1.00 0.06 C ATOM 166 O LEU A 129 -0.935 0.464 -0.153 1.00 0.09 O ATOM 167 CB LEU A 129 1.611 2.513 0.715 1.00 0.06 C ATOM 168 CG LEU A 129 2.257 3.154 1.940 1.00 0.09 C ATOM 169 CD1 LEU A 129 2.850 4.497 1.572 1.00 0.11 C ATOM 170 CD2 LEU A 129 1.242 3.309 3.059 1.00 0.14 C ATOM 0 H LEU A 129 3.176 0.619 1.079 1.00 0.03 H new ATOM 0 HA LEU A 129 0.543 1.015 1.815 1.00 0.05 H new ATOM 0 HB2 LEU A 129 2.328 2.536 -0.106 1.00 0.06 H new ATOM 0 HB3 LEU A 129 0.761 3.124 0.413 1.00 0.06 H new ATOM 0 HG LEU A 129 3.057 2.503 2.293 1.00 0.09 H new ATOM 0 HD11 LEU A 129 3.308 4.946 2.453 1.00 0.11 H new ATOM 0 HD12 LEU A 129 3.606 4.361 0.799 1.00 0.11 H new ATOM 0 HD13 LEU A 129 2.063 5.152 1.199 1.00 0.11 H new ATOM 0 HD21 LEU A 129 1.721 3.768 3.924 1.00 0.14 H new ATOM 0 HD22 LEU A 129 0.421 3.942 2.721 1.00 0.14 H new ATOM 0 HD23 LEU A 129 0.854 2.329 3.337 1.00 0.14 H new ATOM 182 N ALA A 130 0.915 0.514 -1.435 1.00 0.07 N ATOM 183 CA ALA A 130 0.239 0.117 -2.661 1.00 0.11 C ATOM 184 C ALA A 130 -0.398 -1.266 -2.529 1.00 0.14 C ATOM 185 O ALA A 130 -1.327 -1.602 -3.260 1.00 0.19 O ATOM 186 CB ALA A 130 1.219 0.128 -3.821 1.00 0.13 C ATOM 0 H ALA A 130 1.919 0.661 -1.543 1.00 0.07 H new ATOM 0 HA ALA A 130 -0.558 0.836 -2.851 1.00 0.11 H new ATOM 0 HB1 ALA A 130 0.705 -0.170 -4.735 1.00 0.13 H new ATOM 0 HB2 ALA A 130 1.625 1.132 -3.945 1.00 0.13 H new ATOM 0 HB3 ALA A 130 2.031 -0.570 -3.618 1.00 0.13 H new ATOM 192 N GLU A 131 0.101 -2.056 -1.590 1.00 0.14 N ATOM 193 CA GLU A 131 -0.392 -3.405 -1.367 1.00 0.18 C ATOM 194 C GLU A 131 -1.731 -3.356 -0.624 1.00 0.22 C ATOM 195 O GLU A 131 -2.692 -4.026 -1.011 1.00 0.26 O ATOM 196 CB GLU A 131 0.681 -4.203 -0.603 1.00 0.17 C ATOM 197 CG GLU A 131 0.217 -4.865 0.685 1.00 0.23 C ATOM 198 CD GLU A 131 -0.479 -6.192 0.456 1.00 0.35 C ATOM 199 OE1 GLU A 131 0.172 -7.126 -0.057 1.00 0.55 O ATOM 200 OE2 GLU A 131 -1.670 -6.312 0.804 1.00 0.56 O ATOM 0 H GLU A 131 0.857 -1.780 -0.963 1.00 0.14 H new ATOM 0 HA GLU A 131 -0.577 -3.911 -2.314 1.00 0.18 H new ATOM 0 HB2 GLU A 131 1.074 -4.974 -1.265 1.00 0.17 H new ATOM 0 HB3 GLU A 131 1.508 -3.533 -0.368 1.00 0.17 H new ATOM 0 HG2 GLU A 131 1.077 -5.021 1.336 1.00 0.23 H new ATOM 0 HG3 GLU A 131 -0.462 -4.191 1.208 1.00 0.23 H new ATOM 207 N LEU A 132 -1.803 -2.530 0.418 1.00 0.21 N ATOM 208 CA LEU A 132 -3.049 -2.342 1.155 1.00 0.25 C ATOM 209 C LEU A 132 -4.055 -1.626 0.272 1.00 0.29 C ATOM 210 O LEU A 132 -5.251 -1.923 0.286 1.00 0.35 O ATOM 211 CB LEU A 132 -2.827 -1.526 2.425 1.00 0.25 C ATOM 212 CG LEU A 132 -1.637 -1.955 3.268 1.00 0.23 C ATOM 213 CD1 LEU A 132 -0.648 -0.817 3.333 1.00 0.19 C ATOM 214 CD2 LEU A 132 -2.079 -2.371 4.661 1.00 0.32 C ATOM 0 H LEU A 132 -1.017 -1.983 0.769 1.00 0.21 H new ATOM 0 HA LEU A 132 -3.426 -3.325 1.440 1.00 0.25 H new ATOM 0 HB2 LEU A 132 -2.698 -0.480 2.148 1.00 0.25 H new ATOM 0 HB3 LEU A 132 -3.727 -1.585 3.038 1.00 0.25 H new ATOM 0 HG LEU A 132 -1.162 -2.821 2.808 1.00 0.23 H new ATOM 0 HD11 LEU A 132 0.210 -1.115 3.936 1.00 0.19 H new ATOM 0 HD12 LEU A 132 -0.315 -0.567 2.326 1.00 0.19 H new ATOM 0 HD13 LEU A 132 -1.124 0.053 3.784 1.00 0.19 H new ATOM 0 HD21 LEU A 132 -1.209 -2.673 5.244 1.00 0.32 H new ATOM 0 HD22 LEU A 132 -2.571 -1.532 5.152 1.00 0.32 H new ATOM 0 HD23 LEU A 132 -2.775 -3.207 4.588 1.00 0.32 H new ATOM 226 N ARG A 133 -3.547 -0.675 -0.498 1.00 0.28 N ATOM 227 CA ARG A 133 -4.350 0.059 -1.456 1.00 0.34 C ATOM 228 C ARG A 133 -4.923 -0.881 -2.510 1.00 0.40 C ATOM 229 O ARG A 133 -6.050 -0.706 -2.965 1.00 0.47 O ATOM 230 CB ARG A 133 -3.503 1.142 -2.121 1.00 0.31 C ATOM 231 CG ARG A 133 -3.043 2.235 -1.173 1.00 0.29 C ATOM 232 CD ARG A 133 -2.458 3.417 -1.934 1.00 1.03 C ATOM 233 NE ARG A 133 -1.831 4.403 -1.052 1.00 1.74 N ATOM 234 CZ ARG A 133 -2.438 5.509 -0.613 1.00 2.61 C ATOM 235 NH1 ARG A 133 -3.710 5.738 -0.914 1.00 3.04 N ATOM 236 NH2 ARG A 133 -1.773 6.383 0.133 1.00 3.48 N ATOM 0 H ARG A 133 -2.567 -0.393 -0.474 1.00 0.28 H new ATOM 0 HA ARG A 133 -5.180 0.528 -0.928 1.00 0.34 H new ATOM 0 HB2 ARG A 133 -2.628 0.677 -2.575 1.00 0.31 H new ATOM 0 HB3 ARG A 133 -4.079 1.594 -2.929 1.00 0.31 H new ATOM 0 HG2 ARG A 133 -3.884 2.571 -0.566 1.00 0.29 H new ATOM 0 HG3 ARG A 133 -2.295 1.835 -0.488 1.00 0.29 H new ATOM 0 HD2 ARG A 133 -1.720 3.054 -2.649 1.00 1.03 H new ATOM 0 HD3 ARG A 133 -3.248 3.900 -2.509 1.00 1.03 H new ATOM 0 HE ARG A 133 -0.870 4.235 -0.754 1.00 1.74 H new ATOM 0 HH11 ARG A 133 -4.228 5.068 -1.483 1.00 3.04 H new ATOM 0 HH12 ARG A 133 -4.170 6.584 -0.577 1.00 3.04 H new ATOM 0 HH21 ARG A 133 -0.796 6.211 0.372 1.00 3.48 H new ATOM 0 HH22 ARG A 133 -2.239 7.227 0.467 1.00 3.48 H new ATOM 250 N ALA A 134 -4.144 -1.888 -2.874 1.00 0.41 N ATOM 251 CA ALA A 134 -4.568 -2.874 -3.856 1.00 0.49 C ATOM 252 C ALA A 134 -5.721 -3.717 -3.330 1.00 0.60 C ATOM 253 O ALA A 134 -6.600 -4.122 -4.092 1.00 0.80 O ATOM 254 CB ALA A 134 -3.401 -3.764 -4.239 1.00 0.47 C ATOM 0 H ALA A 134 -3.208 -2.044 -2.501 1.00 0.41 H new ATOM 0 HA ALA A 134 -4.917 -2.341 -4.740 1.00 0.49 H new ATOM 0 HB1 ALA A 134 -3.730 -4.498 -4.974 1.00 0.47 H new ATOM 0 HB2 ALA A 134 -2.604 -3.155 -4.665 1.00 0.47 H new ATOM 0 HB3 ALA A 134 -3.030 -4.279 -3.353 1.00 0.47 H new ATOM 260 N ARG A 135 -5.714 -3.976 -2.026 1.00 0.53 N ATOM 261 CA ARG A 135 -6.759 -4.763 -1.392 1.00 0.63 C ATOM 262 C ARG A 135 -8.117 -4.091 -1.539 1.00 0.85 C ATOM 263 O ARG A 135 -8.213 -2.866 -1.639 1.00 0.93 O ATOM 264 CB ARG A 135 -6.442 -4.972 0.085 1.00 0.61 C ATOM 265 CG ARG A 135 -5.308 -5.948 0.336 1.00 0.73 C ATOM 266 CD ARG A 135 -4.845 -5.900 1.784 1.00 1.15 C ATOM 267 NE ARG A 135 -5.951 -6.057 2.725 1.00 1.91 N ATOM 268 CZ ARG A 135 -5.835 -5.900 4.045 1.00 2.55 C ATOM 269 NH1 ARG A 135 -4.657 -5.609 4.583 1.00 2.67 N ATOM 270 NH2 ARG A 135 -6.898 -6.039 4.821 1.00 3.53 N ATOM 0 H ARG A 135 -4.990 -3.649 -1.387 1.00 0.53 H new ATOM 0 HA ARG A 135 -6.799 -5.731 -1.891 1.00 0.63 H new ATOM 0 HB2 ARG A 135 -6.187 -4.011 0.532 1.00 0.61 H new ATOM 0 HB3 ARG A 135 -7.337 -5.332 0.592 1.00 0.61 H new ATOM 0 HG2 ARG A 135 -5.634 -6.958 0.090 1.00 0.73 H new ATOM 0 HG3 ARG A 135 -4.472 -5.714 -0.323 1.00 0.73 H new ATOM 0 HD2 ARG A 135 -4.111 -6.688 1.955 1.00 1.15 H new ATOM 0 HD3 ARG A 135 -4.343 -4.951 1.971 1.00 1.15 H new ATOM 0 HE ARG A 135 -6.868 -6.301 2.350 1.00 1.91 H new ATOM 0 HH11 ARG A 135 -3.836 -5.505 3.987 1.00 2.67 H new ATOM 0 HH12 ARG A 135 -4.573 -5.490 5.593 1.00 2.67 H new ATOM 0 HH21 ARG A 135 -7.803 -6.266 4.410 1.00 3.53 H new ATOM 0 HH22 ARG A 135 -6.812 -5.919 5.830 1.00 3.53 H new ATOM 284 N PRO A 136 -9.174 -4.898 -1.526 1.00 1.05 N ATOM 285 CA PRO A 136 -10.537 -4.430 -1.740 1.00 1.38 C ATOM 286 C PRO A 136 -11.096 -3.753 -0.496 1.00 1.44 C ATOM 287 O PRO A 136 -11.223 -4.373 0.559 1.00 1.36 O ATOM 288 CB PRO A 136 -11.305 -5.714 -2.062 1.00 1.53 C ATOM 289 CG PRO A 136 -10.525 -6.822 -1.427 1.00 1.32 C ATOM 290 CD PRO A 136 -9.106 -6.337 -1.259 1.00 1.05 C ATOM 0 HA PRO A 136 -10.607 -3.681 -2.529 1.00 1.38 H new ATOM 0 HB2 PRO A 136 -12.320 -5.673 -1.666 1.00 1.53 H new ATOM 0 HB3 PRO A 136 -11.388 -5.861 -3.139 1.00 1.53 H new ATOM 0 HG2 PRO A 136 -10.956 -7.090 -0.462 1.00 1.32 H new ATOM 0 HG3 PRO A 136 -10.554 -7.717 -2.049 1.00 1.32 H new ATOM 0 HD2 PRO A 136 -8.735 -6.537 -0.254 1.00 1.05 H new ATOM 0 HD3 PRO A 136 -8.431 -6.838 -1.953 1.00 1.05 H new ATOM 298 N LYS A 137 -11.428 -2.479 -0.628 1.00 1.71 N ATOM 299 CA LYS A 137 -11.859 -1.678 0.509 1.00 1.92 C ATOM 300 C LYS A 137 -12.960 -0.722 0.089 1.00 2.33 C ATOM 301 O LYS A 137 -13.067 -0.362 -1.086 1.00 2.38 O ATOM 302 CB LYS A 137 -10.677 -0.877 1.071 1.00 1.82 C ATOM 303 CG LYS A 137 -9.482 -1.728 1.476 1.00 1.55 C ATOM 304 CD LYS A 137 -8.312 -0.875 1.946 1.00 2.12 C ATOM 305 CE LYS A 137 -7.896 0.141 0.890 1.00 2.57 C ATOM 306 NZ LYS A 137 -7.582 -0.503 -0.412 1.00 2.91 N ATOM 0 H LYS A 137 -11.407 -1.975 -1.514 1.00 1.71 H new ATOM 0 HA LYS A 137 -12.239 -2.349 1.280 1.00 1.92 H new ATOM 0 HB2 LYS A 137 -10.356 -0.152 0.323 1.00 1.82 H new ATOM 0 HB3 LYS A 137 -11.016 -0.311 1.938 1.00 1.82 H new ATOM 0 HG2 LYS A 137 -9.776 -2.412 2.272 1.00 1.55 H new ATOM 0 HG3 LYS A 137 -9.169 -2.340 0.630 1.00 1.55 H new ATOM 0 HD2 LYS A 137 -8.586 -0.355 2.864 1.00 2.12 H new ATOM 0 HD3 LYS A 137 -7.465 -1.518 2.185 1.00 2.12 H new ATOM 0 HE2 LYS A 137 -8.697 0.867 0.751 1.00 2.57 H new ATOM 0 HE3 LYS A 137 -7.024 0.692 1.241 1.00 2.57 H new ATOM 0 HZ1 LYS A 137 -7.453 0.229 -1.139 1.00 2.91 H new ATOM 0 HZ2 LYS A 137 -6.708 -1.060 -0.322 1.00 2.91 H new ATOM 0 HZ3 LYS A 137 -8.365 -1.130 -0.687 1.00 2.91 H new ATOM 320 N PRO A 138 -13.803 -0.301 1.044 1.00 2.68 N ATOM 321 CA PRO A 138 -14.838 0.705 0.802 1.00 3.13 C ATOM 322 C PRO A 138 -14.238 2.103 0.666 1.00 3.34 C ATOM 323 O PRO A 138 -14.615 3.038 1.377 1.00 3.73 O ATOM 324 CB PRO A 138 -15.716 0.613 2.047 1.00 3.41 C ATOM 325 CG PRO A 138 -14.807 0.123 3.118 1.00 3.26 C ATOM 326 CD PRO A 138 -13.822 -0.787 2.439 1.00 2.74 C ATOM 0 HA PRO A 138 -15.384 0.531 -0.125 1.00 3.13 H new ATOM 0 HB2 PRO A 138 -16.142 1.583 2.303 1.00 3.41 H new ATOM 0 HB3 PRO A 138 -16.551 -0.071 1.893 1.00 3.41 H new ATOM 0 HG2 PRO A 138 -14.298 0.953 3.608 1.00 3.26 H new ATOM 0 HG3 PRO A 138 -15.364 -0.410 3.889 1.00 3.26 H new ATOM 0 HD2 PRO A 138 -12.836 -0.724 2.899 1.00 2.74 H new ATOM 0 HD3 PRO A 138 -14.134 -1.830 2.496 1.00 2.74 H new ATOM 334 N ASP A 139 -13.297 2.227 -0.254 1.00 3.13 N ATOM 335 CA ASP A 139 -12.580 3.468 -0.472 1.00 3.36 C ATOM 336 C ASP A 139 -12.072 3.537 -1.902 1.00 3.32 C ATOM 337 O ASP A 139 -11.198 2.768 -2.305 1.00 3.52 O ATOM 338 CB ASP A 139 -11.405 3.596 0.502 1.00 3.55 C ATOM 339 CG ASP A 139 -10.550 4.817 0.215 1.00 3.73 C ATOM 340 OD1 ASP A 139 -9.607 4.717 -0.595 1.00 4.05 O ATOM 341 OD2 ASP A 139 -10.817 5.884 0.802 1.00 4.05 O ATOM 0 H ASP A 139 -13.009 1.468 -0.871 1.00 3.13 H new ATOM 0 HA ASP A 139 -13.269 4.294 -0.296 1.00 3.36 H new ATOM 0 HB2 ASP A 139 -11.786 3.653 1.522 1.00 3.55 H new ATOM 0 HB3 ASP A 139 -10.787 2.700 0.442 1.00 3.55 H new ATOM 346 N GLU A 140 -12.649 4.440 -2.667 1.00 3.64 N ATOM 347 CA GLU A 140 -12.184 4.712 -4.021 1.00 4.17 C ATOM 348 C GLU A 140 -11.253 5.923 -4.021 1.00 4.51 C ATOM 349 O GLU A 140 -10.989 6.509 -5.073 1.00 5.18 O ATOM 350 CB GLU A 140 -13.359 4.969 -4.975 1.00 4.94 C ATOM 351 CG GLU A 140 -14.257 3.763 -5.227 1.00 5.46 C ATOM 352 CD GLU A 140 -15.149 3.421 -4.051 1.00 5.86 C ATOM 353 OE1 GLU A 140 -16.043 4.223 -3.718 1.00 5.95 O ATOM 354 OE2 GLU A 140 -14.955 2.346 -3.447 1.00 6.40 O ATOM 0 H GLU A 140 -13.447 5.005 -2.376 1.00 3.64 H new ATOM 0 HA GLU A 140 -11.644 3.832 -4.371 1.00 4.17 H new ATOM 0 HB2 GLU A 140 -13.967 5.778 -4.570 1.00 4.94 H new ATOM 0 HB3 GLU A 140 -12.964 5.315 -5.930 1.00 4.94 H new ATOM 0 HG2 GLU A 140 -14.879 3.959 -6.100 1.00 5.46 H new ATOM 0 HG3 GLU A 140 -13.635 2.900 -5.465 1.00 5.46 H new ATOM 361 N ARG A 141 -10.762 6.270 -2.823 1.00 4.44 N ATOM 362 CA ARG A 141 -9.910 7.444 -2.581 1.00 5.18 C ATOM 363 C ARG A 141 -10.420 8.688 -3.313 1.00 5.93 C ATOM 364 O ARG A 141 -9.644 9.509 -3.811 1.00 6.44 O ATOM 365 CB ARG A 141 -8.442 7.150 -2.930 1.00 5.74 C ATOM 366 CG ARG A 141 -8.140 7.054 -4.418 1.00 6.01 C ATOM 367 CD ARG A 141 -6.694 6.670 -4.672 1.00 6.78 C ATOM 368 NE ARG A 141 -6.428 5.281 -4.308 1.00 7.19 N ATOM 369 CZ ARG A 141 -5.336 4.615 -4.672 1.00 8.07 C ATOM 370 NH1 ARG A 141 -4.360 5.241 -5.320 1.00 8.61 N ATOM 371 NH2 ARG A 141 -5.204 3.331 -4.365 1.00 8.64 N ATOM 0 H ARG A 141 -10.950 5.732 -1.977 1.00 4.44 H new ATOM 0 HA ARG A 141 -9.962 7.661 -1.514 1.00 5.18 H new ATOM 0 HB2 ARG A 141 -7.818 7.933 -2.498 1.00 5.74 H new ATOM 0 HB3 ARG A 141 -8.152 6.213 -2.455 1.00 5.74 H new ATOM 0 HG2 ARG A 141 -8.799 6.316 -4.876 1.00 6.01 H new ATOM 0 HG3 ARG A 141 -8.352 8.011 -4.895 1.00 6.01 H new ATOM 0 HD2 ARG A 141 -6.458 6.821 -5.725 1.00 6.78 H new ATOM 0 HD3 ARG A 141 -6.038 7.327 -4.101 1.00 6.78 H new ATOM 0 HE ARG A 141 -7.121 4.793 -3.741 1.00 7.19 H new ATOM 0 HH11 ARG A 141 -4.448 6.233 -5.539 1.00 8.61 H new ATOM 0 HH12 ARG A 141 -3.523 4.729 -5.599 1.00 8.61 H new ATOM 0 HH21 ARG A 141 -5.941 2.852 -3.848 1.00 8.64 H new ATOM 0 HH22 ARG A 141 -4.365 2.823 -4.646 1.00 8.64 H new ATOM 385 N ALA A 142 -11.733 8.830 -3.358 1.00 6.32 N ATOM 386 CA ALA A 142 -12.354 9.953 -4.026 1.00 7.28 C ATOM 387 C ALA A 142 -13.049 10.847 -3.011 1.00 7.83 C ATOM 388 O ALA A 142 -14.139 10.468 -2.529 1.00 8.05 O ATOM 389 CB ALA A 142 -13.333 9.465 -5.083 1.00 7.79 C ATOM 390 OXT ALA A 142 -12.500 11.919 -2.689 1.00 8.28 O ATOM 0 H ALA A 142 -12.391 8.175 -2.936 1.00 6.32 H new ATOM 0 HA ALA A 142 -11.582 10.538 -4.525 1.00 7.28 H new ATOM 0 HB1 ALA A 142 -13.792 10.321 -5.577 1.00 7.79 H new ATOM 0 HB2 ALA A 142 -12.802 8.863 -5.820 1.00 7.79 H new ATOM 0 HB3 ALA A 142 -14.107 8.861 -4.610 1.00 7.79 H new TER 396 ALA A 142