FMO DATABASE

FMODB ID: GQ2Q1

Calculation Name: 3SFC-B-Xray86

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1h-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone

ligand 3-letter code: S53

PDB ID: 3SFC

Chain ID: B

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	S53
LigandFragmentNumber	331
LigandCharge	S53=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5239185.72922
FMO2-HF: Nuclear repulsion	5108198.037814
FMO2-HF: Total energy	-130987.691406
FMO2-MP2: Total energy	-131367.053421

3D Structure

Snapshot

Ligand structure

S53

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.
-355.277	-313.467	67.523	-36.824	-72.506	0.247

Interactive mode: IFIE and PIEDA for fragment #331(B:328:S53 )

Summations of interaction energy for fragment #331(B:328:S53 )

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.
-355.277	-313.467	67.523	-36.824	-72.506	-0.247

Interaction energy analysis for fragmet #331(B:328:S53 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.754 / q_NPA : 0.863

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	B	2	SER	1	0.737	0.851	19.133	14.691	14.691	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.047	0.026	17.812	-0.463	-0.463	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.036	0.023	12.925	0.470	0.470	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.028	0.013	14.994	-0.684	-0.684	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.057	-0.021	10.228	-0.667	-0.667	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.000	0.006	11.056	1.644	1.644	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.044	-0.026	9.828	-2.855	-2.855	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.043	0.018	5.629	1.368	1.368	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.008	-0.012	7.023	-1.555	-1.555	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.788	-0.884	9.090	-19.495	-19.495	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.095	-0.050	4.442	-2.195	-1.971	-0.001	-0.014	-0.210	0.000
12	B	13	GLN	0	-0.007	-0.002	2.157	-7.467	-5.950	1.644	-0.725	-2.436	-0.005
13	B	14	TYR	0	0.023	0.011	4.790	3.009	3.156	-0.001	-0.015	-0.130	0.000
14	B	15	TYR	0	-0.046	-0.043	7.023	-2.586	-2.586	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.060	0.030	9.244	1.915	1.915	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.958	-0.970	11.550	-16.552	-16.552	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.049	-0.023	11.298	0.086	0.086	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.012	0.013	14.659	0.282	0.282	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.041	-0.038	13.021	-0.252	-0.252	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.060	0.028	17.730	0.345	0.345	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.079	-0.015	21.175	0.070	0.070	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.036	0.003	24.825	0.325	0.325	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.009	-0.011	20.680	-0.265	-0.265	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.006	0.019	18.748	-0.189	-0.189	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.001	-0.013	17.069	-0.421	-0.421	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.001	0.015	12.153	0.395	0.395	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.883	0.944	10.798	17.941	17.941	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.017	-0.022	7.842	-0.772	-0.772	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.052	0.031	2.867	-0.606	0.777	0.442	-0.559	-1.267	0.004
30	B	31	PHE	0	-0.001	-0.001	5.239	-0.541	-0.416	-0.001	-0.007	-0.116	0.000
31	B	32	ASP	-1	-0.732	-0.845	1.905	-138.022	-136.139	17.027	-9.125	-9.784	-0.092
32	B	33	THR	0	-0.025	-0.013	4.389	-1.267	-1.029	0.000	-0.029	-0.209	0.000
33	B	34	GLY	0	0.021	0.005	2.473	8.906	9.606	0.414	-0.435	-0.678	-0.001
34	B	35	SER	0	-0.088	-0.055	2.958	3.721	6.010	0.265	-0.857	-1.697	-0.008
35	B	36	SER	0	0.039	0.003	4.517	2.669	2.717	0.000	-0.012	-0.035	0.000
36	B	37	ASN	0	-0.014	-0.011	6.846	2.293	2.293	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.032	0.026	6.472	-2.739	-2.739	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.031	-0.019	3.334	2.476	3.285	0.012	-0.141	-0.680	0.001
39	B	40	VAL	0	0.052	0.032	8.254	-1.445	-1.445	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.026	0.016	9.680	0.550	0.550	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.007	-0.031	11.824	0.832	0.832	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.005	-0.015	15.212	-0.102	-0.102	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.938	0.965	18.062	12.933	12.933	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.084	-0.013	10.564	-0.120	-0.120	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.020	0.012	16.077	0.477	0.477	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.882	0.922	16.553	12.436	12.436	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.011	0.007	18.077	0.198	0.198	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.076	-0.059	12.182	-0.380	-0.380	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.009	-0.011	11.491	-0.276	-0.276	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.085	0.038	8.697	0.223	0.223	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.062	-0.022	13.689	0.859	0.859	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.060	-0.035	12.003	0.839	0.839	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.008	-0.004	7.021	0.833	0.833	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.814	0.906	11.767	16.437	16.437	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.028	-0.022	13.718	-0.704	-0.704	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.051	-0.023	15.425	0.283	0.283	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.786	-0.867	17.040	-11.935	-11.935	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.009	0.000	20.416	0.111	0.111	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.127	-0.088	21.536	0.419	0.419	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.878	-0.934	23.349	-10.794	-10.794	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.120	-0.074	22.146	0.259	0.259	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.022	-0.022	24.510	0.193	0.193	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.071	-0.054	22.801	0.325	0.325	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.036	-0.019	18.957	-0.043	-0.043	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.817	0.890	21.804	12.638	12.638	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.030	0.041	20.993	-0.744	-0.744	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.017	-0.006	19.795	-0.067	-0.067	0.000	0.000	0.000	0.000
68	B	70	GLY	0	-0.025	-0.021	19.603	0.500	0.500	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.041	-0.027	18.519	0.348	0.348	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.764	-0.865	14.234	-18.101	-18.101	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.007	-0.002	10.095	-0.394	-0.394	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.034	-0.024	9.754	0.146	0.146	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.049	-0.014	5.780	-0.585	-0.585	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.818	0.885	6.071	20.285	20.285	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.028	0.001	2.550	-11.178	-5.578	2.526	-1.750	-6.376	-0.007
76	B	78	SER	0	0.011	-0.012	2.598	-3.195	-0.411	1.249	-1.093	-2.940	-0.002
77	B	79	THR	0	-0.005	0.010	2.108	-12.703	-5.288	8.252	-4.472	-11.195	0.021
78	B	80	GLY	0	0.036	0.018	4.511	-0.257	0.172	0.001	-0.044	-0.385	0.000
79	B	81	THR	0	-0.071	-0.038	5.219	-0.984	-0.807	-0.001	-0.003	-0.173	0.000
80	B	82	VAL	0	0.005	0.021	4.868	0.748	0.748	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.042	-0.051	7.201	-0.435	-0.435	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.065	0.018	10.866	-0.139	-0.139	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.064	-0.001	12.998	0.489	0.489	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.023	0.000	14.233	-0.702	-0.702	0.000	0.000	0.000	0.000
85	B	87	SER	0	0.008	-0.023	15.966	1.216	1.216	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.034	0.008	16.760	-0.398	-0.398	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.686	-0.797	18.229	-12.391	-12.391	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.012	-0.005	18.798	-0.473	-0.473	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.018	0.007	13.456	-0.272	-0.272	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.024	-0.010	17.331	0.676	0.676	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.041	0.010	14.145	-0.586	-0.586	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.085	0.049	16.721	0.403	0.403	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.028	0.002	18.505	0.469	0.469	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.012	-0.004	19.422	0.618	0.618	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.006	0.000	19.613	-0.412	-0.412	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.007	0.006	16.995	0.291	0.291	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.026	-0.001	18.977	-0.067	-0.067	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.017	-0.016	13.427	-0.041	-0.041	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.013	-0.001	16.014	0.641	0.641	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.045	-0.022	11.937	-1.285	-1.285	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.047	0.014	10.731	1.017	1.017	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.722	-0.810	11.195	-15.009	-15.009	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.041	-0.010	8.057	0.474	0.474	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.027	-0.005	11.393	0.535	0.535	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.839	-0.868	11.734	-14.380	-14.380	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.021	0.012	6.931	-0.802	-0.802	0.000	0.000	0.000	0.000
107	B	109	PRO	0	0.001	0.006	7.235	0.952	0.952	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.029	0.002	8.043	-1.091	-1.091	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.022	0.012	4.830	-0.725	-0.725	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.033	-0.001	2.403	-0.775	1.083	0.990	-0.638	-2.210	0.001
111	B	113	PHE	0	0.049	-0.002	2.878	-5.798	-2.840	0.693	-1.183	-2.467	-0.012
112	B	114	MET	0	-0.029	0.001	4.755	-0.260	-0.124	-0.001	-0.005	-0.130	0.000
113	B	115	LEU	0	-0.040	-0.010	2.312	0.040	1.068	1.470	-0.424	-2.074	-0.003
114	B	116	ALA	0	-0.008	0.014	3.062	-4.995	-3.385	0.122	-0.681	-1.051	-0.006
115	B	117	GLU	-1	-0.795	-0.857	3.816	-16.214	-16.057	0.006	-0.014	-0.149	0.000
116	B	118	PHE	0	-0.031	-0.021	3.209	-2.606	0.020	0.285	-0.626	-2.285	0.006
117	B	119	ASP	-1	-0.815	-0.898	7.658	-19.660	-19.660	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.013	-0.011	6.888	0.172	0.172	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.054	-0.013	2.233	-2.953	-3.064	4.347	-0.823	-3.413	0.000
120	B	122	VAL	0	0.024	0.006	4.917	3.190	3.282	-0.001	-0.007	-0.085	0.000
121	B	123	GLY	0	-0.001	0.008	5.678	-3.059	-3.059	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.055	-0.036	6.462	5.874	5.874	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.029	0.028	7.963	1.483	1.483	0.000	0.000	0.000	0.000
124	B	126	PHE	0	0.015	0.009	9.140	3.166	3.166	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.038	0.013	11.454	-1.709	-1.709	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.833	-0.911	13.811	-18.470	-18.470	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.087	-0.041	8.497	-0.575	-0.575	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.015	0.031	8.816	-2.829	-2.829	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.007	-0.003	7.629	2.356	2.356	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.037	0.008	11.595	0.307	0.307	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.740	0.867	14.318	18.646	18.646	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.014	0.011	12.666	0.786	0.786	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.027	0.004	13.980	-1.315	-1.315	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.037	0.030	11.139	0.168	0.168	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.050	0.025	11.314	1.311	1.311	0.000	0.000	0.000	0.000
136	B	138	PHE	0	-0.005	-0.005	13.062	1.176	1.176	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.767	-0.873	14.821	-19.387	-19.387	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.010	-0.004	15.928	1.824	1.824	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.021	-0.006	15.632	0.973	0.973	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.036	-0.013	19.022	0.882	0.882	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.042	-0.036	20.644	0.858	0.858	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.068	-0.045	22.191	0.640	0.640	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.001	0.008	23.843	0.487	0.487	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.070	-0.025	22.143	0.280	0.280	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.027	-0.031	18.833	-0.387	-0.387	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.813	0.908	23.520	12.336	12.336	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.798	-0.894	22.920	-12.080	-12.080	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.793	-0.901	18.294	-17.801	-17.801	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.016	-0.013	17.673	-0.405	-0.405	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.008	-0.003	10.664	0.531	0.531	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.017	-0.007	15.012	-0.731	-0.731	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.013	-0.013	7.976	-0.150	-0.150	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.061	-0.052	13.527	0.237	0.237	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.031	-0.037	7.034	0.225	0.225	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.053	0.044	14.091	0.833	0.833	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.841	0.890	13.594	14.817	14.817	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.774	-0.877	14.860	-14.497	-14.497	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.068	-0.012	11.546	-0.341	-0.341	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.960	-0.982	13.629	-12.939	-12.939	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.091	-0.044	16.154	0.722	0.722	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.001	-0.006	16.268	0.253	0.253	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.051	-0.032	18.278	0.740	0.740	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.052	-0.037	18.002	-0.024	-0.024	0.000	0.000	0.000	0.000
164	B	166	LEU	0	0.007	0.016	17.689	-0.308	-0.308	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.039	0.014	13.842	-0.146	-0.146	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.060	0.002	13.692	-1.074	-1.074	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.062	-0.031	14.721	1.225	1.225	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.010	0.025	9.572	-0.686	-0.686	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.046	-0.023	14.096	1.305	1.305	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.015	0.006	13.762	-0.669	-0.669	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.019	-0.003	17.587	0.951	0.951	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.035	-0.026	19.931	0.954	0.954	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.012	-0.010	19.548	-1.290	-1.290	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.811	-0.899	20.646	-13.029	-13.029	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.008	0.007	22.352	-0.280	-0.280	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.076	-0.040	23.743	0.847	0.847	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.023	-0.022	20.062	0.299	0.299	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.024	-0.003	20.652	-0.714	-0.714	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.893	-0.928	22.297	-11.075	-11.075	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.010	0.000	24.183	-0.379	-0.379	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.053	-0.037	25.803	0.010	0.010	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.019	0.011	18.593	-0.138	-0.138	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.051	-0.012	21.765	0.805	0.805	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.053	-0.049	19.699	-0.641	-0.641	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.038	-0.016	16.587	0.718	0.718	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.026	-0.013	17.309	-0.246	-0.246	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.056	-0.011	12.348	-0.273	-0.273	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.048	-0.018	14.723	1.383	1.383	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.839	0.917	10.169	28.599	28.599	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.078	0.026	13.297	-1.425	-1.425	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.059	-0.024	11.519	-0.569	-0.569	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.004	-0.014	5.650	-2.181	-2.181	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.022	0.000	7.742	4.092	4.092	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.038	-0.018	8.774	-1.478	-1.478	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.036	0.019	10.790	2.252	2.252	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.025	0.007	14.199	0.282	0.282	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.013	-0.001	14.344	0.127	0.127	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.765	0.848	18.064	14.318	14.318	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.063	0.037	20.198	0.725	0.725	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.024	-0.011	15.661	-0.798	-0.798	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.006	-0.027	19.016	0.743	0.743	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.019	0.010	19.493	-0.536	-0.536	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.019	0.019	22.190	0.496	0.496	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.090	-0.052	25.354	0.160	0.160	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.017	-0.009	26.100	0.307	0.307	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.020	-0.012	22.485	-0.266	-0.266	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.060	-0.026	21.820	0.521	0.521	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.053	0.026	16.371	-0.139	-0.139	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.159	-0.032	16.508	-0.562	-0.562	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.805	-0.912	19.068	-13.185	-13.185	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.873	-0.919	22.873	-11.462	-11.462	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.045	-0.035	20.947	-0.010	-0.010	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.005	0.000	12.799	-0.036	-0.036	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.046	0.019	11.821	-0.422	-0.422	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.017	-0.010	4.405	0.634	0.766	-0.001	-0.005	-0.126	0.000
216	B	219	VAL	0	0.020	0.016	7.993	-1.552	-1.552	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.776	-0.884	1.812	-134.290	-138.348	20.799	-8.639	-8.102	-0.121
218	B	221	THR	0	0.023	-0.017	4.691	-0.774	-0.562	-0.001	-0.030	-0.182	0.000
219	B	222	GLY	0	0.043	0.046	2.499	7.916	9.315	1.959	-1.314	-2.044	0.008
220	B	223	ALA	0	-0.066	-0.028	2.685	-11.260	-7.059	1.951	-1.530	-4.621	-0.026
221	B	224	SER	0	-0.017	-0.021	3.218	3.185	5.495	0.137	-0.602	-1.845	-0.004
222	B	225	TYR	0	-0.003	-0.003	3.184	1.631	2.694	0.034	-0.177	-0.921	-0.001
223	B	226	ILE	0	-0.013	0.012	6.803	-2.973	-2.973	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.017	-0.016	5.081	0.555	0.555	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.072	0.026	7.146	-0.316	-0.316	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.031	0.037	8.790	0.180	0.180	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.000	-0.033	10.766	0.611	0.611	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.015	-0.006	11.819	0.156	0.156	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.008	-0.007	12.738	0.973	0.973	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.028	-0.010	9.429	0.315	0.315	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.825	-0.903	12.851	-13.889	-13.889	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.870	0.920	15.732	12.405	12.405	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.006	0.003	13.597	0.351	0.351	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.030	-0.005	12.720	0.635	0.635	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.879	-0.916	17.237	-11.039	-11.039	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.021	-0.008	19.949	0.488	0.488	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.014	-0.007	16.877	0.137	0.137	0.000	0.000	0.000	0.000
238	B	241	GLY	0	0.006	0.014	20.875	0.253	0.253	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.005	0.017	17.318	0.324	0.324	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.807	0.880	18.185	11.298	11.298	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.916	0.960	11.615	14.933	14.933	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.789	0.880	10.419	15.726	15.726	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.000	0.006	12.239	-0.296	-0.296	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.035	0.015	7.498	-0.238	-0.238	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.784	-0.874	8.387	-17.430	-17.430	0.000	0.000	0.000	0.000
246	B	249	TYR	0	-0.046	-0.045	10.085	0.560	0.560	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.016	-0.018	12.736	-0.331	-0.331	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.045	0.035	15.502	0.377	0.377	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.839	0.898	18.914	9.538	9.538	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.037	0.006	16.219	-0.420	-0.420	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.006	-0.013	21.495	0.046	0.046	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.791	-0.882	22.805	-9.618	-9.618	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.002	0.035	20.349	-0.115	-0.115	0.000	0.000	0.000	0.000
254	B	257	PRO	0	-0.007	-0.018	21.094	-0.171	-0.171	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.107	-0.065	23.862	0.373	0.373	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.010	0.010	18.717	0.140	0.140	0.000	0.000	0.000	0.000
257	B	260	PRO	0	-0.002	0.011	22.302	0.010	0.010	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.785	-0.886	21.244	-13.018	-13.018	0.000	0.000	0.000	0.000
259	B	262	ILE	0	0.000	-0.002	16.424	0.246	0.246	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.079	-0.020	19.381	-0.205	-0.205	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.038	0.019	13.897	-0.288	-0.288	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.024	0.015	18.413	-0.371	-0.371	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.022	0.010	15.514	-0.390	-0.390	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.038	0.013	19.302	0.489	0.489	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.021	-0.005	21.277	0.593	0.593	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.819	0.909	21.818	14.670	14.670	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.741	-0.873	21.854	-14.559	-14.559	0.000	0.000	0.000	0.000
268	B	271	TYR	0	0.002	0.008	18.621	0.386	0.386	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.018	0.002	19.399	-0.540	-0.540	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.037	-0.001	14.417	-0.127	-0.127	0.000	0.000	0.000	0.000
271	B	274	THR	0	-0.017	-0.039	19.002	0.628	0.628	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.044	0.006	18.594	-0.719	-0.719	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.030	-0.020	18.139	-0.418	-0.418	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.744	-0.829	16.571	-15.643	-15.643	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.028	-0.033	13.564	-1.291	-1.291	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.019	0.000	13.506	-0.343	-0.343	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.010	0.004	8.928	0.149	0.149	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.047	-0.042	14.624	0.361	0.361	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.786	-0.880	16.399	-11.706	-11.706	0.000	0.000	0.000	0.000
280	B	283	SER	0	0.029	0.011	18.424	0.602	0.602	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.062	0.031	21.929	-0.229	-0.229	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.001	0.003	23.732	0.412	0.412	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.018	0.002	24.117	-0.213	-0.213	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.873	0.924	25.011	8.759	8.759	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.860	0.915	19.056	11.533	11.533	0.000	0.000	0.000	0.000
286	B	289	LEU	0	-0.009	-0.002	17.364	0.161	0.161	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.034	0.021	9.675	0.402	0.402	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.024	0.024	12.341	0.064	0.064	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.001	0.011	9.115	-0.634	-0.634	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.009	-0.004	9.232	-1.636	-1.636	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.007	-0.019	6.021	0.899	0.899	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.001	0.004	7.145	-1.279	-1.279	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.016	-0.020	2.813	-1.888	-1.837	2.908	-0.831	-2.128	0.000
294	B	298	ASP	-1	-0.817	-0.878	5.944	-20.459	-20.459	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.036	-0.011	4.719	-0.391	-0.146	-0.001	-0.007	-0.236	0.000
296	B	300	PRO	0	0.037	0.017	5.996	1.745	1.745	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.003	0.013	8.004	-2.591	-2.591	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.009	0.000	8.398	0.045	0.045	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.022	-0.005	4.551	3.035	3.168	-0.001	-0.007	-0.126	0.000
300	B	304	GLY	0	0.018	0.018	7.732	-1.149	-1.149	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.001	-0.007	9.719	1.244	1.244	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.038	-0.037	8.341	1.199	1.199	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.069	0.030	10.098	-0.069	-0.069	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.037	-0.005	6.120	-1.933	-1.933	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.019	-0.018	8.156	2.561	2.561	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.076	0.045	6.686	-0.984	-0.984	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.012	-0.009	7.239	4.274	4.274	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.058	-0.047	9.154	2.102	2.102	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.012	-0.007	11.060	2.000	2.000	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.019	-0.008	8.253	1.328	1.328	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.875	0.948	9.797	23.841	23.841	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.793	0.905	14.801	16.158	16.158	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.026	-0.014	15.469	1.475	1.475	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.089	0.060	14.859	-1.628	-1.628	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.019	-0.021	11.831	0.105	0.105	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.805	-0.852	14.686	-16.007	-16.007	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.008	-0.006	9.949	-0.682	-0.682	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.756	-0.864	15.123	-14.605	-14.605	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.763	0.849	13.175	21.081	21.081	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.934	0.972	17.220	13.293	13.293	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.110	-0.068	20.388	1.388	1.388	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.003	0.010	16.266	-0.692	-0.692	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.850	0.917	16.764	14.499	14.499	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.023	0.019	11.598	-0.600	-0.600	0.000	0.000	0.000	0.000
325	B	329	GLY	0	0.019	0.002	15.776	1.243	1.243	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.022	-0.018	13.058	-1.123	-1.123	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.032	0.027	18.161	1.001	1.001	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.046	-0.019	19.297	-0.825	-0.825	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.006	-0.014	17.539	0.257	0.257	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.005	0.016	19.701	-2.214	-2.214	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:328:S53 )