FMO DATABASE

FMODB ID: Z252N

Calculation Name: 3OAD-A-Xray78

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,4r)-n-[2-chloro-5-(2-methoxyethyl)benzyl]-n-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide

ligand 3-letter code: LPO

PDB ID: 3OAD

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName	LPO
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5256497.039313
FMO2-HF: Nuclear repulsion	5124021.014163
FMO2-HF: Total energy	-132476.025151
FMO2-MP2: Total energy	-132856.122974

3D Structure

Snapshot

Ligand structure

LPO

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-160.296	-120.939	133.283	-43.599	-129.046	0.227

Interactive mode: IFIE and PIEDA for fragment #331(A:167:LPO )

Summations of interaction energy for fragment #331(A:167:LPO )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-160.296	-120.939	133.283	-43.599	-129.046	-0.227

Interaction energy analysis for fragmet #331(A:167:LPO )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.230 / q_NPA : -0.067

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	8	SER	1	0.785	0.889	18.319	0.740	0.740	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.058	0.039	15.665	-0.063	-0.063	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.045	0.025	12.296	0.067	0.067	0.000	0.000	0.000	0.000
4	A	11	ILE	0	-0.006	0.001	12.283	-0.077	-0.077	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.033	-0.014	6.319	-0.037	-0.037	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.041	-0.025	8.721	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.029	-0.011	7.103	0.541	0.541	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.018	0.005	5.926	-0.207	-0.207	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.053	0.016	6.914	-0.176	-0.176	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.803	-0.894	7.683	-1.226	-1.226	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.072	-0.041	4.167	-0.894	-0.500	0.000	-0.077	-0.317	0.000
12	A	19	GLN	0	-0.001	0.009	1.976	-8.469	-7.155	9.652	-4.236	-6.731	-0.013
13	A	20	TYR	0	0.018	0.022	1.971	-7.052	-9.784	6.221	0.754	-4.243	0.024
14	A	21	TYR	0	0.028	0.007	3.708	-0.351	0.375	0.025	-0.163	-0.588	0.001
15	A	22	GLY	0	0.021	0.005	6.244	-0.235	-0.235	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.975	-0.970	9.954	-0.842	-0.842	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.033	-0.011	9.239	0.034	0.034	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.009	0.006	12.624	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.029	-0.026	9.190	0.069	0.069	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.042	0.024	13.465	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.112	-0.069	16.239	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.021	-0.014	19.837	0.027	0.027	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.009	-0.008	16.828	0.008	0.008	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.039	0.035	12.534	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.020	-0.014	12.477	0.043	0.043	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.023	-0.013	6.672	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.908	0.969	6.789	2.251	2.251	0.000	0.000	0.000	0.000
28	A	35	VAL	0	0.012	0.004	5.799	-0.391	-0.391	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.044	0.040	2.168	-3.457	-1.241	4.203	-1.330	-5.089	0.001
30	A	37	PHE	0	-0.007	-0.012	4.576	-0.794	-0.475	-0.001	-0.020	-0.299	0.000
31	A	38	ASP	-1	-0.694	-0.825	2.294	-30.639	-26.322	10.045	-4.991	-9.371	-0.060
32	A	39	THR	0	-0.032	-0.031	4.355	0.568	0.829	0.000	-0.032	-0.230	0.000
33	A	40	GLY	0	0.016	0.017	2.430	1.505	1.936	0.847	-0.263	-1.014	0.001
34	A	41	SER	0	-0.094	-0.068	2.015	1.285	2.820	5.669	-2.325	-4.878	-0.019
35	A	42	SER	0	0.012	-0.020	3.966	-0.162	0.110	0.005	-0.077	-0.200	0.000
36	A	43	ASN	0	0.011	0.019	5.714	0.194	0.194	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.029	0.022	6.257	-0.470	-0.470	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.025	-0.005	2.702	-6.070	-2.565	4.019	-1.607	-5.917	-0.002
39	A	46	VAL	0	0.009	0.007	3.335	0.500	1.300	0.763	-0.289	-1.273	0.000
40	A	47	PRO	0	0.063	0.026	2.279	-1.116	0.308	1.512	-0.133	-2.802	-0.001
41	A	48	SER	0	0.005	-0.006	4.591	-0.312	-0.228	0.006	-0.002	-0.089	0.000
42	A	49	SER	0	-0.009	0.007	7.908	-0.212	-0.212	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.930	0.961	10.647	-0.366	-0.366	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.084	-0.016	3.638	-2.353	-1.827	0.009	-0.126	-0.410	-0.001
45	A	52	SER	0	0.014	0.023	9.815	-0.275	-0.275	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.043	0.999	10.888	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.102	-0.064	12.460	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.012	0.019	8.512	0.171	0.171	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.020	0.005	8.491	-0.335	-0.335	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.014	-0.005	4.092	-0.469	-0.301	0.000	-0.012	-0.155	0.000
51	A	59	VAL	0	-0.064	-0.033	6.186	-0.226	-0.226	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.053	-0.022	6.886	0.461	0.461	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.004	0.025	2.764	-3.719	-2.235	2.846	-0.992	-3.339	-0.011
54	A	62	LYS	1	0.895	0.946	5.288	2.621	2.689	-0.001	-0.002	-0.065	0.000
55	A	63	LEU	0	-0.004	-0.006	6.235	-0.312	-0.312	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.024	0.000	8.166	0.092	0.092	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.845	-0.941	10.039	0.068	0.068	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.011	-0.016	13.392	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.144	-0.072	14.963	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.864	-0.917	17.014	-0.173	-0.173	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.118	-0.078	16.404	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.034	-0.027	18.471	0.037	0.037	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.047	0.000	18.567	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.014	0.010	14.227	0.012	0.012	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.905	0.938	17.259	-0.142	-0.142	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.006	0.004	16.764	0.022	0.022	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.001	-0.005	15.466	0.054	0.054	0.000	0.000	0.000	0.000
68	A	76	GLY	0	-0.011	-0.014	14.811	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.038	-0.015	13.450	0.021	0.021	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.931	-0.953	12.397	1.226	1.226	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.068	-0.036	7.673	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.007	-0.012	7.709	0.133	0.133	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.033	0.017	2.971	-3.484	-0.816	0.416	-0.745	-2.339	0.006
74	A	82	ARG	1	0.925	0.951	6.165	-2.963	-2.963	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.077	0.046	1.959	-7.991	-4.498	5.093	-2.532	-6.054	0.015
76	A	84	SER	0	-0.017	-0.016	5.992	-1.300	-1.300	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.042	-0.030	7.435	-0.655	-0.655	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.007	-0.002	8.722	-0.813	-0.813	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.068	-0.046	7.399	1.112	1.112	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.040	0.031	2.600	-2.225	-0.546	0.663	-0.532	-1.810	0.002
81	A	89	SER	0	-0.005	-0.013	5.850	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.103	0.045	7.269	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.045	-0.006	8.474	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.027	-0.008	10.149	0.016	0.016	0.000	0.000	0.000	0.000
85	A	93	SER	0	0.012	-0.003	11.217	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.017	-0.002	12.921	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.669	-0.781	14.247	0.024	0.024	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.015	-0.021	15.796	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.021	0.005	11.320	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.027	-0.012	15.297	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.059	0.023	13.177	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.036	0.013	15.652	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.058	-0.027	18.166	0.047	0.047	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.045	-0.024	18.414	0.036	0.036	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.051	0.032	18.966	0.000	0.000	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.022	0.003	16.585	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.005	0.009	17.471	0.020	0.020	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.014	-0.017	11.998	-0.180	-0.180	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.048	-0.025	13.314	0.035	0.035	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.004	-0.002	8.049	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.014	0.005	7.067	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.789	-0.875	5.775	1.097	1.165	-0.001	-0.003	-0.064	0.000
103	A	111	VAL	0	-0.023	-0.010	2.695	-0.583	-1.225	3.649	-0.686	-2.321	0.003
104	A	112	THR	0	0.005	-0.027	5.362	-0.652	-0.588	-0.001	-0.007	-0.056	0.000
105	A	113	GLU	-1	-0.898	-0.946	7.588	1.258	1.258	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.002	0.004	2.269	-2.815	-0.846	2.711	-0.833	-3.847	0.007
107	A	115	PRO	0	-0.029	0.009	5.851	-0.882	-0.882	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.002	-0.008	6.973	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.003	0.031	7.151	-0.395	-0.395	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.055	0.008	2.846	-1.560	-0.877	1.397	-0.414	-1.667	0.004
111	A	119	PHE	0	0.072	0.004	1.823	-5.454	-4.328	13.636	-3.188	-11.574	-0.002
112	A	120	MET	0	-0.034	-0.024	2.979	-4.996	-3.816	0.223	-0.418	-0.985	-0.004
113	A	121	LEU	0	-0.040	-0.016	4.922	-0.393	-0.393	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.024	0.018	2.225	-1.194	-0.291	2.028	-0.797	-2.134	0.001
115	A	123	GLU	-1	-0.903	-0.969	4.048	-3.412	-2.927	0.003	-0.075	-0.412	0.000
116	A	124	PHE	0	-0.106	-0.063	2.572	-7.962	-2.269	5.903	-2.141	-9.456	-0.004
117	A	125	ASP	-1	-0.751	-0.901	2.434	-9.037	-7.690	2.645	-1.367	-2.625	-0.015
118	A	126	GLY	0	0.032	-0.008	2.507	-4.473	-3.975	7.806	-2.457	-5.848	-0.020
119	A	127	VAL	0	-0.064	-0.014	1.983	-5.857	-3.111	5.615	-1.289	-7.072	0.009
120	A	128	VAL	0	0.046	0.021	4.421	0.538	0.864	0.000	-0.034	-0.293	0.000
121	A	129	GLY	0	0.010	0.006	5.661	-1.283	-1.283	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.094	-0.049	6.516	1.199	1.199	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.019	0.004	7.604	0.148	0.148	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.025	-0.003	8.501	0.451	0.451	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.049	0.026	10.538	0.098	0.098	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.971	-1.001	12.403	-0.148	-0.148	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.047	-0.025	6.762	0.055	0.055	0.000	0.000	0.000	0.000
128	A	136	ALA	0	0.002	0.028	8.194	0.258	0.258	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.009	-0.013	5.818	0.020	0.020	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.015	-0.006	9.776	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.882	0.946	12.744	-0.330	-0.330	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.007	0.012	10.878	-0.121	-0.121	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.008	-0.013	12.918	-0.056	-0.056	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.068	0.049	10.773	0.119	0.119	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.063	0.030	11.244	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.024	-0.003	13.015	0.031	0.031	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.846	-0.920	14.812	-0.603	-0.603	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.005	-0.027	15.942	0.052	0.052	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.026	-0.015	15.202	0.019	0.019	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.003	0.005	17.950	0.032	0.032	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.063	-0.033	20.772	0.054	0.054	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.113	-0.063	21.776	0.014	0.014	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.020	0.002	23.935	0.020	0.020	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.022	-0.013	23.094	0.010	0.010	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.063	-0.023	18.815	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.927	0.967	23.477	0.561	0.561	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.929	-0.968	22.118	-0.632	-0.632	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.891	-0.933	19.969	-0.636	-0.636	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.021	-0.015	17.884	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.005	-0.010	11.134	0.096	0.096	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.002	-0.030	13.088	-0.132	-0.132	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.028	-0.025	6.138	0.002	0.002	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.030	0.011	9.928	0.025	0.025	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.042	-0.039	2.681	0.694	1.562	0.142	-0.341	-0.669	-0.002
155	A	163	ASN	0	0.061	0.046	8.184	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.948	0.958	9.499	0.913	0.913	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.804	-0.917	11.401	-0.654	-0.654	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.195	-0.101	13.040	0.033	0.033	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.840	-0.914	15.245	-0.580	-0.580	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.081	-0.036	11.705	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.014	0.007	14.674	0.009	0.009	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.047	-0.002	16.990	0.012	0.012	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.036	-0.035	17.021	0.001	0.001	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.009	0.006	13.656	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.084	0.042	10.427	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.040	0.003	8.886	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.061	-0.037	9.740	0.090	0.090	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.038	0.048	9.719	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.057	-0.023	11.421	0.210	0.210	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.009	-0.001	13.520	-0.096	-0.096	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.003	-0.008	16.678	0.117	0.117	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.047	0.010	18.153	0.081	0.081	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.027	0.059	16.693	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.797	-0.908	16.545	-0.666	-0.666	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.021	-0.016	17.782	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.128	-0.070	18.711	0.061	0.061	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.012	-0.001	14.867	0.048	0.048	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.037	0.000	15.792	-0.077	-0.077	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.946	-0.978	17.970	-0.553	-0.553	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.048	-0.017	21.098	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.039	-0.037	23.019	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.027	0.022	16.069	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.022	0.000	20.159	0.100	0.100	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.032	-0.025	19.507	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.054	-0.021	17.186	0.105	0.105	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.003	-0.006	17.747	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.009	0.010	12.967	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.065	-0.021	14.413	0.131	0.131	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.925	0.961	12.622	0.474	0.474	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.015	0.020	14.449	-0.133	-0.133	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.026	0.008	12.765	0.149	0.149	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.010	-0.020	7.575	-0.054	-0.054	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.012	0.018	8.081	0.365	0.365	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.064	-0.038	9.285	-0.339	-0.339	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.021	0.007	11.258	0.251	0.251	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.025	-0.025	14.277	0.033	0.033	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.054	-0.021	14.151	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.906	0.941	17.537	0.598	0.598	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.071	0.041	19.780	0.055	0.055	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.032	-0.023	17.062	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.034	-0.020	20.195	0.097	0.097	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.016	0.001	21.427	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.007	0.017	23.539	0.051	0.051	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.049	-0.037	25.385	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.036	-0.005	27.499	0.019	0.019	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.046	0.004	23.830	-0.019	-0.019	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.008	0.002	23.660	0.035	0.035	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.012	-0.001	19.452	0.055	0.055	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.124	-0.033	16.879	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.829	-0.934	20.687	-0.136	-0.136	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.947	-0.953	23.642	-0.092	-0.092	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.072	-0.027	20.994	0.006	0.006	0.000	0.000	0.000	0.000
213	A	222	LEU	0	0.026	0.015	13.282	-0.098	-0.098	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.043	0.015	11.308	0.057	0.057	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.026	-0.004	4.488	0.153	0.277	-0.001	-0.006	-0.117	0.000
216	A	225	VAL	0	0.010	-0.001	8.061	-0.168	-0.168	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.818	-0.884	1.826	-26.010	-29.871	12.878	-4.488	-4.529	-0.052
218	A	227	THR	0	0.040	-0.019	4.757	-1.421	-1.090	-0.001	-0.041	-0.290	0.000
219	A	228	GLY	0	0.041	0.029	2.081	0.283	-0.818	5.784	-1.259	-3.424	-0.015
220	A	229	ALA	0	0.021	0.022	2.194	-11.699	-12.537	13.314	-2.621	-9.855	-0.069
221	A	230	SER	0	-0.009	-0.031	1.985	-1.720	0.261	3.481	-1.516	-3.946	-0.011
222	A	231	TYR	0	-0.047	-0.028	3.411	1.351	1.448	0.033	0.200	-0.330	0.000
223	A	232	ILE	0	-0.029	0.009	6.888	-0.575	-0.575	0.000	0.000	0.000	0.000
224	A	233	SER	0	0.008	-0.005	8.267	0.355	0.355	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.066	0.029	10.127	-0.264	-0.264	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.030	0.057	12.334	0.218	0.218	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.009	-0.054	14.060	-0.106	-0.106	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.027	-0.009	16.180	-0.119	-0.119	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.063	-0.072	16.446	-0.087	-0.087	0.000	0.000	0.000	0.000
230	A	239	ILE	0	0.001	0.005	13.849	-0.081	-0.081	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.928	-0.961	17.301	0.473	0.473	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.961	0.988	20.384	-0.157	-0.157	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.007	-0.002	17.172	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.051	-0.035	15.901	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.943	-0.973	21.212	0.064	0.064	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.033	-0.006	23.848	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.037	-0.015	19.154	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	247	GLY	0	-0.010	0.008	23.374	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.039	-0.009	19.860	0.019	0.019	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.892	0.922	21.449	-0.054	-0.054	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.992	1.005	18.868	-0.793	-0.793	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.846	0.928	16.278	-0.238	-0.238	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.068	-0.047	15.875	0.042	0.042	0.000	0.000	0.000	0.000
244	A	253	PHE	0	-0.004	-0.009	11.588	0.184	0.184	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.766	-0.868	12.609	0.375	0.375	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.061	0.021	14.360	0.028	0.028	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.019	-0.010	16.142	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.087	0.057	18.707	0.038	0.038	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.912	0.949	21.390	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.009	0.021	18.118	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.019	-0.016	23.038	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.881	-0.946	24.694	-0.104	-0.104	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.030	0.030	21.360	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.000	-0.019	21.950	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.112	-0.048	23.587	0.001	0.001	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.038	-0.006	20.017	0.012	0.012	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.019	0.020	23.014	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.841	-0.907	20.936	-0.536	-0.536	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.031	-0.012	17.375	0.053	0.053	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.023	0.018	18.649	-0.108	-0.108	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.026	0.017	15.003	0.022	0.022	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.035	0.023	18.627	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.013	-0.009	15.283	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.036	0.014	19.230	0.000	0.000	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.036	-0.029	21.604	0.059	0.059	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.921	0.967	21.281	0.756	0.756	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.860	-0.921	22.096	-0.579	-0.579	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.056	-0.033	16.818	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.001	-0.020	18.222	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.047	-0.024	12.886	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.030	0.006	17.179	0.098	0.098	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.054	0.017	17.299	-0.082	-0.082	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.014	-0.007	17.187	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.799	-0.885	13.978	-0.971	-0.971	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.054	-0.070	12.551	-0.164	-0.164	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.018	0.003	13.877	0.067	0.067	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.032	0.026	8.801	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.048	-0.059	14.956	0.085	0.085	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.901	-0.945	15.316	-0.337	-0.337	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.055	-0.044	18.813	0.046	0.046	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.093	0.056	22.359	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.041	-0.011	25.226	0.026	0.026	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.109	0.044	25.904	0.000	0.000	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.847	0.914	27.920	0.082	0.082	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.905	0.955	22.722	0.102	0.102	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.007	-0.003	20.530	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.042	0.026	12.544	0.029	0.029	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.014	0.015	14.308	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.024	-0.004	9.465	0.083	0.083	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.012	-0.014	10.182	-0.369	-0.369	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.012	0.004	10.036	0.530	0.530	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.004	0.000	11.789	-0.221	-0.221	0.000	0.000	0.000	0.000
293	A	303	MET	0	0.009	0.000	5.142	0.447	0.447	0.000	0.000	0.000	0.000
294	A	304	ASP	-1	-0.837	-0.877	10.058	0.851	0.851	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.003	0.004	6.007	0.564	0.564	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.011	0.008	7.831	-0.508	-0.508	0.000	0.000	0.000	0.000
297	A	307	PRO	0	-0.006	0.014	9.865	-0.080	-0.080	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.031	-0.028	10.022	0.203	0.203	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.007	-0.005	6.576	-0.049	-0.049	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.044	0.025	9.615	-0.282	-0.282	0.000	0.000	0.000	0.000
301	A	311	PRO	0	-0.004	-0.020	10.565	0.085	0.085	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.085	-0.072	8.564	-0.188	-0.188	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.062	0.027	10.624	0.239	0.239	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.007	0.036	5.765	-0.144	-0.144	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.013	-0.017	7.883	0.323	0.323	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.068	0.040	5.801	-0.500	-0.500	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.012	-0.006	3.185	1.025	1.352	0.048	-0.085	-0.290	0.000
308	A	318	THR	0	-0.048	-0.036	5.217	0.830	0.861	-0.001	-0.001	-0.029	0.000
309	A	319	PHE	0	-0.034	-0.009	8.352	0.524	0.524	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.007	-0.016	6.087	0.314	0.314	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.862	0.946	6.740	2.207	2.207	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.768	0.910	9.553	1.159	1.159	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.034	-0.021	11.824	0.255	0.255	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.140	0.091	11.740	-0.279	-0.279	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.028	-0.037	10.541	0.020	0.020	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.914	-0.951	12.381	-1.109	-1.109	0.000	0.000	0.000	0.000
317	A	327	PHE	0	0.009	-0.007	9.484	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.738	-0.861	14.539	-0.729	-0.729	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.915	0.936	13.913	0.962	0.962	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.932	0.983	17.604	0.538	0.538	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.114	-0.084	20.702	0.134	0.134	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.017	0.012	17.052	-0.036	-0.036	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.894	0.946	17.639	0.814	0.814	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.034	0.008	11.620	-0.112	-0.112	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.004	-0.007	15.878	0.159	0.159	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.015	0.002	12.307	-0.115	-0.115	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.028	0.018	15.871	0.149	0.149	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.024	-0.020	15.876	-0.127	-0.127	0.000	0.000	0.000	0.000
329	A	339	ALA	0	-0.016	-0.013	13.439	0.044	0.044	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.014	0.015	15.552	-0.146	-0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:167:LPO )