FMO DATABASE

FMODB ID: PGY11

Calculation Name: 3G6Z-A-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1r,5s)-n-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-n-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ligand 3-letter code: A7T

PDB ID: 3G6Z

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	A7T=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5188145.9433
FMO2-HF: Nuclear repulsion	5056201.095929
FMO2-HF: Total energy	-131944.847371
FMO2-MP2: Total energy	-132324.413544

3D Structure

Snapshot

Ligand structure

A7T

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.
-380.096	-308.021	65.362	-41.009	-96.429	0.319

Interactive mode: IFIE and PIEDA for fragment #331(A:342:A7T)

Summations of interaction energy for fragment #331(A:342:A7T)

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.
-380.096	-308.021	65.362	-41.009	-96.429	-0.319

Interaction energy analysis for fragmet #331(A:342:A7T)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.681 / q_NPA : 0.862

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	0.813	0.902	19.664	14.376	14.376	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.063	0.037	18.227	-0.437	-0.437	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.041	0.028	13.052	0.574	0.574	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.002	0.005	15.332	-0.584	-0.584	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.051	-0.026	10.265	-0.660	-0.660	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.010	0.012	11.943	1.609	1.609	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.036	-0.017	10.371	-2.649	-2.649	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.062	0.029	5.354	1.148	1.148	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.034	-0.001	7.342	-1.479	-1.479	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.800	-0.887	8.964	-19.160	-19.160	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.102	-0.046	4.119	-2.098	-1.924	0.000	-0.014	-0.159	0.000
12	A	19	GLN	0	0.031	0.034	2.934	-8.545	-5.715	0.754	-1.012	-2.572	-0.001
13	A	20	TYR	0	0.026	0.025	5.247	2.193	2.299	-0.001	-0.004	-0.101	0.000
14	A	21	TYR	0	-0.003	-0.012	6.834	-2.024	-2.024	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.036	0.019	8.442	1.902	1.902	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.970	-0.976	10.403	-17.658	-17.658	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.035	-0.016	9.388	0.347	0.347	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.006	-0.002	12.943	0.203	0.203	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.019	-0.026	9.086	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.051	0.030	13.357	0.299	0.299	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.102	-0.037	16.263	0.079	0.079	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.035	0.002	19.780	0.342	0.342	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.001	-0.012	16.834	-0.271	-0.271	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.004	0.013	12.807	-0.323	-0.323	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.014	-0.010	12.331	-0.367	-0.367	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.002	-0.007	6.533	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	34	LYS	1	1.006	1.026	6.974	20.306	20.306	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.013	-0.011	6.402	-1.421	-1.421	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.058	0.041	2.595	-0.635	0.903	0.543	-0.311	-1.770	0.001
30	A	37	PHE	0	0.005	-0.003	4.745	-1.092	-0.964	-0.001	-0.007	-0.121	0.000
31	A	38	ASP	-1	-0.705	-0.800	1.835	-134.561	-129.630	12.788	-8.475	-9.243	-0.104
32	A	39	THR	0	-0.012	-0.015	4.702	-0.027	0.226	-0.001	-0.015	-0.237	0.000
33	A	40	GLY	0	0.019	0.015	2.457	8.006	8.528	0.573	-0.306	-0.791	-0.002
34	A	41	SER	0	-0.087	-0.071	2.298	-1.807	2.138	1.785	-1.964	-3.767	-0.021
35	A	42	SER	0	0.018	-0.003	4.237	1.638	1.818	0.001	-0.031	-0.149	0.000
36	A	43	ASN	0	0.001	0.017	5.437	2.951	2.951	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.031	0.021	5.529	-3.209	-3.209	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.021	-0.010	2.908	-4.365	0.437	3.312	-1.788	-6.325	-0.007
39	A	46	VAL	0	0.024	0.011	3.244	-0.619	0.083	0.788	-0.341	-1.150	0.000
40	A	47	PRO	0	0.017	0.026	2.090	0.140	0.579	2.287	0.006	-2.733	-0.002
41	A	48	SER	0	0.007	0.000	4.390	0.680	0.743	0.013	0.026	-0.102	0.000
42	A	49	SER	0	0.024	0.004	7.878	-0.306	-0.306	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.904	0.957	10.999	13.122	13.122	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.028	0.010	4.093	-2.777	-2.483	0.000	-0.035	-0.259	0.000
45	A	52	SER	0	0.041	0.038	10.195	0.372	0.372	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.971	0.976	11.440	13.287	13.287	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.004	-0.021	12.790	0.167	0.167	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.000	0.010	8.856	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	56	THR	0	-0.006	-0.030	9.053	-0.378	-0.378	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.012	0.004	3.827	-0.256	-0.068	0.001	-0.021	-0.168	0.000
51	A	59	VAL	0	-0.061	-0.020	6.230	0.442	0.442	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.060	-0.041	7.137	1.480	1.480	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.024	0.041	2.878	-5.025	-2.675	1.429	-1.206	-2.573	-0.018
54	A	62	LYS	1	0.880	0.953	5.445	17.824	17.824	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.040	-0.022	6.093	-1.240	-1.240	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.063	-0.036	8.147	0.662	0.662	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.851	-0.932	9.885	-12.150	-12.150	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.006	-0.006	13.281	0.366	0.366	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.122	-0.054	14.766	0.471	0.471	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.856	-0.920	17.033	-11.096	-11.096	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.100	-0.074	16.410	0.187	0.187	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.035	-0.038	18.364	0.205	0.205	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.068	-0.038	18.363	0.322	0.322	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.018	0.018	13.858	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.893	0.948	17.109	11.612	11.612	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.020	0.018	16.943	-0.460	-0.460	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.826	0.917	15.492	13.419	13.419	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.028	0.009	15.122	0.467	0.467	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.033	-0.021	14.230	0.258	0.258	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.836	-0.916	12.349	-14.471	-14.471	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.072	-0.040	7.801	-0.438	-0.438	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.004	-0.010	7.905	0.211	0.211	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.025	-0.016	2.516	-3.351	-1.506	1.844	-0.825	-2.864	0.008
74	A	82	ARG	1	0.902	0.976	6.309	24.738	24.738	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.084	0.026	2.331	-6.348	-3.489	0.961	-0.887	-2.933	0.000
76	A	84	SER	0	-0.013	-0.009	5.883	1.169	1.169	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.020	-0.018	7.379	0.770	0.770	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.003	-0.006	8.596	0.847	0.847	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.046	-0.018	7.764	-1.187	-1.187	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.037	0.024	2.818	-1.288	0.261	0.230	-0.440	-1.340	0.002
81	A	89	SER	0	-0.037	-0.031	6.233	0.064	0.064	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.078	0.034	7.261	-0.125	-0.125	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.012	0.029	8.397	0.297	0.297	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.015	-0.009	9.861	-0.521	-0.521	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.046	-0.049	11.634	1.073	1.073	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.002	-0.014	13.140	-0.170	-0.170	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.694	-0.802	14.256	-12.700	-12.700	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.017	-0.009	15.790	-0.431	-0.431	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.014	0.005	11.227	-0.249	-0.249	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.024	-0.015	15.214	0.640	0.640	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.054	0.016	13.576	-0.666	-0.666	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.027	0.016	16.470	0.309	0.309	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.042	-0.024	18.508	0.561	0.561	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.002	0.018	19.079	0.630	0.630	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.003	0.002	19.691	-0.353	-0.353	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.011	0.002	17.351	0.469	0.469	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.025	-0.003	17.541	-0.073	-0.073	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.016	-0.002	12.346	0.360	0.360	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.020	-0.017	13.409	0.731	0.731	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.016	-0.008	7.941	-1.200	-1.200	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.013	0.004	6.943	1.135	1.135	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.757	-0.855	5.809	-15.619	-15.533	-0.001	-0.002	-0.083	0.000
103	A	111	VAL	0	-0.036	-0.029	2.548	-0.298	-0.481	3.111	-0.537	-2.392	0.003
104	A	112	THR	0	-0.003	-0.026	5.275	0.033	0.107	-0.001	-0.008	-0.065	0.000
105	A	113	GLU	-1	-0.900	-0.944	7.421	-14.240	-14.240	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.005	-0.005	2.702	-2.663	-0.315	1.441	-0.662	-3.126	0.005
107	A	115	PRO	0	-0.018	0.014	6.075	0.710	0.710	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.022	0.001	7.035	-1.196	-1.196	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.009	0.026	5.985	-1.200	-1.200	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.018	0.001	2.408	-0.442	1.055	0.859	-0.467	-1.888	0.002
111	A	119	PHE	0	0.041	-0.010	2.393	-9.914	-4.477	8.136	-3.026	-10.547	-0.007
112	A	120	MET	0	-0.004	-0.003	2.695	-5.037	-3.520	0.523	-0.671	-1.368	-0.011
113	A	121	LEU	0	-0.056	-0.022	3.481	0.922	1.446	0.023	-0.075	-0.473	0.000
114	A	122	ALA	0	-0.020	0.003	2.390	-3.052	-0.893	2.152	-1.339	-2.972	-0.005
115	A	123	GLU	-1	-0.898	-0.953	3.207	-19.260	-19.167	0.070	0.288	-0.450	-0.001
116	A	124	PHE	0	-0.089	-0.040	2.633	-7.420	-1.629	3.671	-1.807	-7.656	-0.002
117	A	125	ASP	-1	-0.797	-0.937	2.594	-31.037	-28.628	0.809	-1.173	-2.045	-0.016
118	A	126	GLY	0	0.013	-0.004	2.738	-3.944	-1.080	2.227	-1.622	-3.469	-0.008
119	A	127	VAL	0	-0.061	-0.022	2.350	-8.137	-3.789	3.264	-1.196	-6.416	0.003
120	A	128	VAL	0	0.042	0.021	5.173	2.964	3.266	-0.001	-0.022	-0.280	0.000
121	A	129	GLY	0	-0.013	-0.002	5.974	-2.916	-2.916	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.056	-0.036	6.637	5.584	5.584	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.019	0.011	7.614	1.650	1.650	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.018	0.008	8.390	2.974	2.974	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.072	0.033	10.976	-1.201	-1.201	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.962	-1.001	13.264	-19.159	-19.159	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.039	-0.017	7.299	-2.200	-2.200	0.000	0.000	0.000	0.000
128	A	136	ALA	0	0.002	0.026	9.056	-2.061	-2.061	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.017	-0.031	6.257	2.178	2.178	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.006	-0.009	9.833	0.360	0.360	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.887	0.944	12.727	17.886	17.886	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.012	0.011	11.231	0.885	0.885	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.012	-0.007	12.964	-1.141	-1.141	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.045	0.041	11.094	0.177	0.177	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.071	0.024	11.510	1.312	1.312	0.000	0.000	0.000	0.000
136	A	144	PHE	0	-0.006	-0.005	13.407	1.118	1.118	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.828	-0.928	14.732	-18.708	-18.708	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.017	-0.020	15.990	1.667	1.667	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.012	0.006	15.997	0.942	0.942	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.005	0.015	18.994	0.921	0.921	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.108	-0.053	21.348	0.955	0.955	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.035	-0.033	22.245	0.808	0.808	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.045	-0.019	24.790	0.500	0.500	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.028	-0.011	23.274	0.392	0.392	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.072	-0.036	19.427	0.164	0.164	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.935	0.970	24.062	11.585	11.585	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.902	-0.947	23.081	-12.020	-12.020	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.887	-0.957	19.271	-16.599	-16.599	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.008	-0.002	17.827	-0.596	-0.596	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.013	0.001	11.098	0.449	0.449	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.053	0.003	15.039	-0.359	-0.359	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.032	-0.008	8.775	0.009	0.009	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.035	0.030	14.039	0.214	0.214	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.043	-0.052	7.338	0.072	0.072	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.073	0.050	13.498	0.591	0.591	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.935	0.946	13.423	13.166	13.166	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.840	-0.928	13.033	-16.042	-16.042	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.035	-0.024	15.053	0.715	0.715	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.814	-0.918	15.948	-13.566	-13.566	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.104	-0.044	18.520	0.135	0.135	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.126	-0.084	21.352	0.636	0.636	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.019	0.017	20.096	0.411	0.411	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.001	0.009	16.763	0.096	0.096	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.018	0.006	18.265	-0.236	-0.236	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.042	0.008	14.515	-0.221	-0.221	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.059	0.009	13.810	-1.169	-1.169	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.063	-0.027	15.029	0.706	0.706	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.018	0.031	10.382	-0.588	-0.588	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.029	-0.019	14.757	1.188	1.188	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.020	-0.023	14.437	-0.718	-0.718	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.022	-0.008	18.019	0.938	0.938	0.000	0.000	0.000	0.000
172	A	180	GLY	0	-0.039	-0.027	20.166	0.927	0.927	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.009	0.014	19.779	-1.261	-1.261	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.844	-0.938	21.231	-12.747	-12.747	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.039	-0.032	23.066	-0.195	-0.195	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.071	-0.032	25.112	0.509	0.509	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.002	0.008	20.523	0.315	0.315	0.000	0.000	0.000	0.000
178	A	186	TYR	0	0.008	0.000	21.466	-0.679	-0.679	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.942	-0.961	23.347	-11.120	-11.120	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.029	-0.010	25.403	-0.258	-0.258	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.034	-0.034	26.434	-0.098	-0.098	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.026	0.024	19.200	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.085	-0.031	21.651	0.813	0.813	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.039	-0.029	19.949	-0.413	-0.413	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.055	-0.017	17.544	0.763	0.763	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.005	-0.008	18.244	-0.920	-0.920	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.018	0.004	13.074	-0.422	-0.422	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.044	-0.016	14.381	1.092	1.092	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.937	0.968	13.552	20.676	20.676	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.049	0.016	14.937	-0.992	-0.992	0.000	0.000	0.000	0.000
191	A	199	GLY	0	-0.013	-0.006	12.976	0.286	0.286	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.026	-0.019	7.966	-1.917	-1.917	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.029	0.020	8.155	3.422	3.422	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.051	-0.032	9.534	-1.736	-1.736	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.011	0.000	11.052	2.037	2.037	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.019	-0.014	14.002	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.044	-0.014	14.307	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.865	0.920	17.598	13.634	13.634	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.069	0.047	20.116	0.691	0.691	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.018	-0.012	17.176	-0.439	-0.439	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.035	-0.020	20.329	0.561	0.561	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.053	0.038	21.962	-0.332	-0.332	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.001	0.004	24.148	0.482	0.482	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.034	-0.023	27.242	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.040	-0.023	27.649	0.319	0.319	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.013	-0.002	24.032	-0.169	-0.169	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.033	0.004	23.322	0.215	0.215	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.021	-0.002	18.522	-0.171	-0.171	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.092	-0.038	15.827	-0.563	-0.563	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.847	-0.910	20.453	-12.215	-12.215	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.957	-0.987	23.222	-11.246	-11.246	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.057	-0.010	20.557	-0.182	-0.182	0.000	0.000	0.000	0.000
213	A	222	LEU	0	0.001	0.000	12.383	0.055	0.055	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.031	0.006	11.066	-0.426	-0.426	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.025	-0.003	3.946	0.976	1.156	0.001	-0.018	-0.163	0.000
216	A	225	VAL	0	0.027	0.014	8.218	-0.699	-0.699	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.790	-0.872	1.889	-127.364	-123.309	9.678	-7.244	-6.489	-0.095
218	A	227	THR	0	-0.003	-0.036	5.071	-2.047	-1.859	-0.001	-0.007	-0.180	0.000
219	A	228	GLY	0	0.047	0.038	2.664	5.334	6.543	0.420	-0.564	-1.064	-0.002
220	A	229	ALA	0	-0.064	-0.020	2.700	-10.568	-5.227	1.325	-2.591	-4.074	-0.034
221	A	230	SER	0	0.011	-0.025	2.756	4.492	6.105	0.353	-0.586	-1.379	-0.007
222	A	231	TYR	0	-0.021	-0.015	4.722	3.511	3.694	-0.001	-0.012	-0.170	0.000
223	A	232	ILE	0	-0.025	0.008	7.343	-2.986	-2.986	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.042	-0.022	7.024	0.860	0.860	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.082	0.021	9.005	-0.423	-0.423	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.067	0.080	11.308	-0.171	-0.171	0.000	0.000	0.000	0.000
227	A	236	THR	0	-0.011	-0.046	12.842	0.415	0.415	0.000	0.000	0.000	0.000
228	A	237	SER	0	0.030	0.013	14.889	0.109	0.109	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.037	-0.060	15.544	0.770	0.770	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.027	-0.011	13.130	0.437	0.437	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.942	-0.972	16.502	-12.702	-12.702	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.957	0.981	19.747	12.257	12.257	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.002	0.003	16.692	0.405	0.405	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.030	-0.016	16.097	0.515	0.515	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.985	-0.988	20.720	-10.462	-10.462	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.036	-0.011	23.340	0.498	0.498	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.037	-0.023	19.739	0.229	0.229	0.000	0.000	0.000	0.000
238	A	247	GLY	0	-0.021	0.007	24.083	0.235	0.235	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.033	-0.007	20.312	0.154	0.154	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.945	0.961	22.134	10.545	10.545	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.890	0.961	16.053	14.745	14.745	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.913	0.966	15.287	14.091	14.091	0.000	0.000	0.000	0.000
243	A	252	LEU	0	0.008	-0.004	15.400	0.175	0.175	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.033	-0.001	12.051	0.130	0.130	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.874	-0.926	11.922	-17.430	-17.430	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.033	0.004	14.373	1.022	1.022	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.027	-0.020	16.704	-0.338	-0.338	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.082	0.051	19.124	0.371	0.371	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.914	0.959	21.703	9.349	9.349	0.000	0.000	0.000	0.000
250	A	296	CYS	0	-0.071	-0.008	18.017	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.027	-0.008	23.418	-0.116	-0.116	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.857	-0.935	26.185	-9.785	-9.785	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.038	0.042	22.911	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.006	-0.005	23.562	-0.186	-0.186	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.121	-0.071	25.246	0.230	0.230	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.026	-0.004	21.512	0.182	0.182	0.000	0.000	0.000	0.000
257	A	266	PRO	0	-0.004	0.008	24.562	0.074	0.074	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.854	-0.921	23.331	-12.426	-12.426	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.014	-0.006	17.833	0.094	0.094	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.013	-0.003	20.568	-0.348	-0.348	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.036	0.014	14.910	-0.399	-0.399	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.089	0.065	18.997	0.154	0.154	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.020	-0.015	15.983	-0.387	-0.387	0.000	0.000	0.000	0.000
264	A	273	GLY	0	-0.003	-0.011	19.785	0.359	0.359	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.055	-0.031	22.145	0.401	0.401	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.948	0.987	21.908	14.429	14.429	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.904	-0.960	22.542	-13.324	-13.324	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.027	-0.012	18.824	0.265	0.265	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.018	0.009	19.896	-0.407	-0.407	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.048	-0.024	15.396	-0.253	-0.253	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.015	-0.004	20.085	0.535	0.535	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.020	-0.001	20.158	-0.672	-0.672	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.007	-0.014	19.678	-0.402	-0.402	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.832	-0.903	17.240	-14.992	-14.992	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.033	-0.038	15.041	-1.183	-1.183	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.020	-0.002	15.521	-0.372	-0.372	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.057	0.035	9.604	0.054	0.054	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.047	-0.042	15.595	0.533	0.533	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.865	-0.925	14.936	-14.090	-14.090	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.053	-0.045	18.699	0.712	0.712	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.077	0.037	22.365	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.061	-0.029	24.922	0.486	0.486	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.047	-0.005	25.979	-0.214	-0.214	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.877	0.951	27.669	8.825	8.825	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.935	0.976	21.932	10.302	10.302	0.000	0.000	0.000	0.000
286	A	295	LEU	0	0.008	0.005	20.290	0.056	0.056	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.033	0.015	12.469	0.221	0.221	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.046	0.020	14.913	0.168	0.168	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.034	0.001	10.817	-0.665	-0.665	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.006	-0.008	11.208	-1.632	-1.632	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.021	-0.001	9.483	1.003	1.003	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.010	-0.008	10.853	-0.536	-0.536	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.028	-0.033	5.297	-2.481	-2.277	-0.001	-0.015	-0.189	0.000
294	A	304	ASP	-1	-0.800	-0.859	8.876	-18.687	-18.687	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.036	-0.020	4.482	-0.363	-0.225	-0.001	-0.003	-0.134	0.000
296	A	306	PRO	0	0.024	-0.001	6.663	1.792	1.792	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.020	0.040	8.816	-1.717	-1.717	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.029	-0.039	9.475	-0.295	-0.295	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.011	-0.007	6.008	1.938	1.938	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.015	0.029	9.053	-0.100	-0.100	0.000	0.000	0.000	0.000
301	A	311	PRO	0	-0.010	-0.019	10.087	1.098	1.098	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.056	-0.038	7.689	1.360	1.360	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.066	0.036	9.742	-0.783	-0.783	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.028	-0.012	5.656	-1.833	-1.833	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.014	-0.008	7.737	1.989	1.989	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.078	0.039	6.963	-2.052	-2.052	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.000	-0.017	7.202	3.959	3.959	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.055	-0.042	8.906	1.927	1.927	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.016	-0.009	11.369	1.948	1.948	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.013	-0.006	8.943	1.192	1.192	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.869	0.940	9.153	23.305	23.305	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.840	0.954	14.337	15.606	15.606	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.037	-0.020	16.207	1.387	1.387	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.115	0.072	15.552	-1.405	-1.405	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.028	-0.019	12.210	0.089	0.089	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.885	-0.950	15.261	-15.933	-15.933	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.021	-0.015	9.999	-0.318	-0.318	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.766	-0.893	14.951	-14.717	-14.717	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.928	0.961	14.063	19.499	19.499	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.962	1.001	17.577	12.675	12.675	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.115	-0.066	20.738	1.007	1.007	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.038	-0.013	17.164	-0.781	-0.781	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.906	0.959	17.480	14.144	14.144	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.040	0.019	12.183	-0.694	-0.694	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.011	-0.003	16.311	1.047	1.047	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.013	-0.007	13.580	-0.894	-0.894	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.015	0.000	18.578	1.039	1.039	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.038	-0.012	19.967	-0.817	-0.817	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.007	-0.007	18.787	0.381	0.381	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.031	0.000	20.849	-1.463	-1.463	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:342:A7T)