MOR 100
MOR 100
pBrBz-(Aib)2-L-(alphaMe)Phg-(Aib)2-OtBu + H2O
PDB Coordinates
REMARK MOR100 2-SEP-96
REMARK BrBz-(Aib)2-L-(aMe)Phg-(Aib)2-OtBu C37H53N5O8 Z=1 P1
REMARK CELL 1.5418 10.7490 11.8197 9.4886 91.153 112.152 65.192
REMARK Total number of l.s. parameters=464 Maximum vector length=511
REMARK wR2 = 0.1054 before cycle 51 for 6358 data and 2/464 parameters
REMARK GooF=S=1.061; Restrained GooF=1.061 for 3 restraints
REMARK Weight=1/[sigma^2(Fo^2) + ( 0.0557 * P )^2 + 0.46 * P ]
REMARK where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3
REMARK R1=0.0399 for 6088 Fo > 4.sigma(Fo) and 0.0435 for all 6379 data
REMARK wR2=0.1103, GooF=S=1.109, Restrained GooF= 1.108 for all data
ATOM 3 BR BNZ 1 5.1959 10.6183 7.7019 1.00 0.04
ATOM 4 CB1ZBNZ 1 4.3057 9.5996 6.3793 1.00 0.02
ATOM 5 CB2ZBNZ 1 2.9380 9.5531 6.3612 1.00 0.02
ATOM 6 HB2ZBNZ 1 2.4454 10.0625 6.9635 1.00 0.05
ATOM 7 CB3ZBNZ 1 2.2916 8.7460 5.4443 1.00 0.01
ATOM 8 HB3ZBNZ 1 1.3622 8.7202 5.4278 1.00 0.05
ATOM 9 CB4ZBNZ 1 3.0141 7.9768 4.5513 1.00 0.01
ATOM 10 CB5ZBNZ 1 4.4023 8.0821 4.5806 1.00 0.02
ATOM 11 HB5ZBNZ 1 4.9079 7.5978 3.9685 1.00 0.05
ATOM 12 CB6ZBNZ 1 5.0469 8.8922 5.5009 1.00 0.02
ATOM 13 HB6ZBNZ 1 5.9753 8.9478 5.5133 1.00 0.05
ATOM 14 CB7ZBNZ 1 2.2606 7.0633 3.6480 1.00 0.01
ATOM 15 OB7ZBNZ 1 1.0276 7.1600 3.5444 1.00 0.01
ATOM 16 N AIB 2 2.9519 6.1148 3.0025 1.00 0.01
ATOM 17 H AIB 2 3.8034 6.0666 3.1128 1.00 0.05
ATOM 18 CA AIB 2 2.2881 5.1559 2.1107 1.00 0.02
ATOM 19 CB1 AIB 2 3.2822 4.0036 1.8377 1.00 0.03
ATOM 20 HB1 AIB 2 3.9870 4.3176 1.2665 1.00 0.05
ATOM 21 HB2 AIB 2 2.8217 3.2786 1.4088 1.00 0.05
ATOM 22 HB3 AIB 2 3.6551 3.6991 2.6683 1.00 0.05
ATOM 23 CB2 AIB 2 1.8497 5.8491 0.8316 1.00 0.04
ATOM 24 HB4 AIB 2 1.4737 5.2025 0.2299 1.00 0.05
ATOM 25 HB5 AIB 2 2.6083 6.2678 0.4183 1.00 0.05
ATOM 26 HB6 AIB 2 1.1899 6.5150 1.0386 1.00 0.05
ATOM 27 C AIB 2 1.0817 4.5192 2.7993 1.00 0.01
ATOM 28 O AIB 2 0.0760 4.2084 2.1575 1.00 0.01
ATOM 29 N AIB 3 1.2076 4.2314 4.0996 1.00 0.01
ATOM 30 H AIB 3 1.8944 4.5234 4.5271 1.00 0.05
ATOM 31 CA AIB 3 0.2168 3.4390 4.8123 1.00 0.01
ATOM 32 CB1 AIB 3 0.5079 3.5694 6.3107 1.00 0.01
ATOM 33 HB1 AIB 3 -0.1761 3.1175 6.8101 1.00 0.05
ATOM 34 HB2 AIB 3 0.5214 4.4979 6.5544 1.00 0.05
ATOM 35 HB3 AIB 3 1.3609 3.1748 6.5064 1.00 0.05
ATOM 36 CB2 AIB 3 0.2670 1.9754 4.3735 1.00 0.01
ATOM 37 HB4 AIB 3 -0.3505 1.4621 4.8998 1.00 0.05
ATOM 38 HB5 AIB 3 1.1554 1.6340 4.4991 1.00 0.05
ATOM 39 HB6 AIB 3 0.0276 1.9110 3.4460 1.00 0.05
ATOM 40 C AIB 3 -1.1968 3.9944 4.5740 1.00 0.01
ATOM 41 O AIB 3 -2.1650 3.2445 4.4913 1.00 0.01
ATOM 42 N PHG 4 -1.3330 5.3298 4.5512 1.00 0.01
ATOM 43 H PHG 4 -0.6318 5.8270 4.5762 1.00 0.05
ATOM 44 CA PHG 4 -2.6638 5.9571 4.4844 1.00 0.01
ATOM 45 CB1 PHG 4 -3.4931 5.5852 5.7184 1.00 0.02
ATOM 46 HB1 PHG 4 -4.3161 6.0794 5.7119 1.00 0.05
ATOM 47 HB2 PHG 4 -2.9981 5.7983 6.5128 1.00 0.05
ATOM 48 HB3 PHG 4 -3.6847 4.6445 5.7036 1.00 0.05
ATOM 49 CB2 PHG 4 -2.4548 7.4800 4.4632 1.00 0.01
ATOM 50 CG1 PHG 4 -2.8185 8.2751 3.4030 1.00 0.02
ATOM 51 HG1 PHG 4 -3.1664 7.8824 2.6352 1.00 0.05
ATOM 52 CD1 PHG 4 -2.6744 9.6626 3.4597 1.00 0.02
ATOM 53 HD1 PHG 4 -2.9237 10.1903 2.7356 1.00 0.05
ATOM 54 CE PHG 4 -2.1650 10.2365 4.5858 1.00 0.02
ATOM 55 HE PHG 4 -2.0847 11.1615 4.6394 1.00 0.05
ATOM 56 CD2 PHG 4 -1.7744 9.4605 5.6308 1.00 0.03
ATOM 57 HD2 PHG 4 -1.4143 9.8561 6.3916 1.00 0.05
ATOM 58 CG2 PHG 4 -1.9086 8.0927 5.5690 1.00 0.02
ATOM 59 HG2 PHG 4 -1.6258 7.5728 6.2863 1.00 0.05
ATOM 60 C PHG 4 -3.4268 5.5087 3.2246 1.00 0.01
ATOM 61 O PHG 4 -4.6703 5.4754 3.2362 1.00 0.01
ATOM 62 N AIB 5 -2.6911 5.2244 2.1558 1.00 0.01
ATOM 63 H AIB 5 -1.8387 5.2572 2.2644 1.00 0.05
ATOM 64 CA AIB 5 -3.1564 4.8608 0.8117 1.00 0.01
ATOM 65 CB1 AIB 5 -4.2854 5.7916 0.3361 1.00 0.01
ATOM 66 HB1 AIB 5 -4.5097 5.5835 -0.5738 1.00 0.05
ATOM 67 HB2 AIB 5 -3.9931 6.7042 0.3930 1.00 0.05
ATOM 68 HB3 AIB 5 -5.0579 5.6678 0.8925 1.00 0.05
ATOM 69 CB2 AIB 5 -1.9689 5.0226 -0.1272 1.00 0.02
ATOM 70 HB4 AIB 5 -2.2548 4.8792 -1.0323 1.00 0.05
ATOM 71 HB5 AIB 5 -1.2918 4.3811 0.1000 1.00 0.05
ATOM 72 HB6 AIB 5 -1.6114 5.9093 -0.0411 1.00 0.05
ATOM 73 C AIB 5 -3.6000 3.3987 0.7113 1.00 0.01
ATOM 74 O AIB 5 -3.9709 2.9608 -0.3728 1.00 0.03
ATOM 75 N AIB 6 -3.5632 2.6278 1.7995 1.00 0.01
ATOM 76 H AIB 6 -3.3466 2.9841 2.5517 1.00 0.05
ATOM 77 CA AIB 6 -3.8759 1.2064 1.7617 1.00 0.02
ATOM 78 CB1 AIB 6 -5.3275 0.9658 1.3998 1.00 0.02
ATOM 79 HB1 AIB 6 -5.4901 0.0215 1.3398 1.00 0.05
ATOM 80 HB2 AIB 6 -5.5190 1.3778 0.5542 1.00 0.05
ATOM 81 HB3 AIB 6 -5.8931 1.3454 2.0762 1.00 0.05
ATOM 82 CB2 AIB 6 -3.5749 0.6170 3.1356 1.00 0.02
ATOM 83 HB4 AIB 6 -3.7767 -0.3215 3.1324 1.00 0.05
ATOM 84 HB5 AIB 6 -4.1125 1.0576 3.7977 1.00 0.05
ATOM 85 HB6 AIB 6 -2.6459 0.7437 3.3416 1.00 0.05
ATOM 86 C AIB 6 -2.9623 0.4878 0.7681 1.00 0.03
ATOM 87 O AIB 6 -3.3212 -0.4591 0.1121 1.00 0.05
ATOM 88 O1BUTBU 7 -1.7256 0.9757 0.7928 1.00 0.02
ATOM 89 C1BUTBU 7 -0.6014 0.3285 0.0838 1.00 0.03
ATOM 90 C2BUTBU 7 0.5685 1.2483 0.3629 1.00 0.03
ATOM 91 H2B7TBU 7 1.3474 0.9230 -0.0942 1.00 0.05
ATOM 92 H2B8TBU 7 0.7385 1.2724 1.3074 1.00 0.05
ATOM 93 H2B9TBU 7 0.3613 2.1327 0.0524 1.00 0.05
ATOM 94 C3BUTBU 7 -0.4026 -1.0445 0.6766 1.00 0.04
ATOM 95 H3B4TBU 7 0.4473 -1.3933 0.3979 1.00 0.05
ATOM 96 H3B5TBU 7 -1.1026 -1.6279 0.3745 1.00 0.05
ATOM 97 H3B6TBU 7 -0.4260 -0.9859 1.6345 1.00 0.05
ATOM 98 C4BUTBU 7 -0.9185 0.3099 -1.4078 1.00 0.03
ATOM 99 H4B7TBU 7 -0.1751 -0.0619 -1.8883 1.00 0.05
ATOM 100 H4B8TBU 7 -1.0802 1.2060 -1.7118 1.00 0.05
ATOM 101 H4B9TBU 7 -1.6998 -0.2263 -1.5622 1.00 0.05
ATOM 102 O1W WAT 8 3.7619 4.4674 5.5714 1.00 0.03
ATOM 103 H1W WAT 8 4.3914 3.8608 5.0418 1.00 0.05
ATOM 104 H2W WAT 8 4.0054 4.5201 6.4436 1.00 0.05
END
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