FMO DATABASE

FMODB ID: YQ422

Calculation Name: 2G1Y-B-Xray76

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2h-1,4-benzoxazin-3(4h)-one

ligand 3-letter code: 5IG

PDB ID: 2G1Y

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

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	5IG
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5185556.35224
FMO2-HF: Nuclear repulsion	5054998.279149
FMO2-HF: Total energy	-130558.073091
FMO2-MP2: Total energy	-130936.208742

3D Structure

Snapshot

Ligand structure

5IG

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.
-95.233	-71.956	103.452	-36.786	-89.944	0.127

Interactive mode: IFIE and PIEDA for fragment #331(B:886:5IG )

Summations of interaction energy for fragment #331(B:886:5IG )

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.
-95.233	-71.956	103.452	-36.786	-89.944	-0.127

Interaction energy analysis for fragmet #331(B:886:5IG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.128 / q_NPA : -0.050

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	3	SER	1	0.731	0.837	17.056	0.613	0.613	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.058	0.037	14.167	-0.080	-0.080	0.000	0.000	0.000	0.000
3	B	5	VAL	0	0.032	0.034	9.949	0.103	0.103	0.000	0.000	0.000	0.000
4	B	6	ILE	0	-0.002	-0.006	10.778	-0.157	-0.157	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.051	-0.029	5.264	0.035	0.035	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.011	-0.004	7.898	-0.092	-0.092	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.025	-0.019	6.756	0.656	0.656	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.041	0.021	5.511	-0.344	-0.344	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.053	0.021	6.732	0.653	0.653	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.807	-0.889	7.128	-0.493	-0.493	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.094	-0.040	3.977	-0.632	-0.262	0.001	-0.070	-0.300	0.000
12	B	14	GLN	0	0.058	0.061	1.987	-11.682	-7.330	9.519	-4.466	-9.404	0.000
13	B	15	TYR	0	0.003	-0.005	2.071	-6.675	-6.490	5.208	-1.082	-4.311	0.017
14	B	16	TYR	0	0.031	-0.003	2.755	-1.756	-0.441	0.474	-0.517	-1.273	-0.010
15	B	17	GLY	0	0.055	0.030	5.447	-0.181	-0.181	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.989	-0.982	8.837	0.192	0.192	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.022	-0.004	9.929	-0.153	-0.153	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.035	-0.016	13.221	0.096	0.096	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.008	0.009	12.329	-0.061	-0.061	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.033	0.008	16.734	0.042	0.042	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.103	-0.022	20.330	-0.024	-0.024	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.022	-0.026	23.773	0.006	0.006	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.003	0.007	19.423	0.013	0.013	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.012	0.001	17.587	0.058	0.058	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.006	-0.021	15.245	-0.025	-0.025	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.008	-0.001	11.056	0.063	0.063	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.988	1.004	9.633	-0.922	-0.922	0.000	0.000	0.000	0.000
28	B	30	VAL	0	0.010	0.007	6.149	0.199	0.199	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.080	0.044	2.362	-3.262	-0.875	3.440	-1.368	-4.459	0.005
30	B	32	PHE	0	-0.030	-0.017	3.891	-0.763	-0.338	0.004	-0.107	-0.322	0.000
31	B	33	ASP	-1	-0.650	-0.793	2.060	-4.783	-23.529	36.552	-7.435	-10.372	-0.047
32	B	34	THR	0	-0.048	-0.006	3.893	0.357	0.628	0.003	-0.056	-0.218	0.000
33	B	35	GLY	0	0.008	-0.005	2.322	2.528	2.591	1.992	-1.079	-0.977	0.002
34	B	36	SER	0	-0.103	-0.074	2.875	3.917	5.978	1.120	-0.699	-2.483	0.006
35	B	37	SER	0	0.015	-0.017	4.333	-0.737	-0.660	0.000	-0.012	-0.065	0.000
36	B	38	ASN	0	-0.018	-0.012	7.107	0.127	0.127	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.018	0.017	6.742	-0.160	-0.160	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.051	-0.024	4.231	-0.182	0.194	-0.001	-0.024	-0.352	0.000
39	B	41	VAL	0	0.058	0.028	8.043	-0.044	-0.044	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.047	0.025	10.173	0.005	0.005	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.008	-0.033	12.644	-0.080	-0.080	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.036	0.010	16.146	0.047	0.047	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.876	0.941	19.191	-0.255	-0.255	0.000	0.000	0.000	0.000
44	B	53	CYS	0	0.018	0.020	9.954	0.028	0.028	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.020	0.006	17.035	-0.009	-0.009	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.914	0.948	16.804	-0.436	-0.436	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.012	-0.006	17.224	0.011	0.011	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.026	0.015	12.618	0.009	0.009	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.034	0.002	12.040	0.030	0.030	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.019	-0.007	8.414	-0.027	-0.027	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.085	-0.028	12.656	-0.062	-0.062	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.055	-0.032	10.526	-0.079	-0.079	0.000	0.000	0.000	0.000
53	B	56	HIS	0	0.015	0.029	6.237	-0.083	-0.083	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.889	0.964	11.386	-0.405	-0.405	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.047	-0.031	13.315	0.020	0.020	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.035	-0.014	15.408	-0.051	-0.051	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.866	-0.884	17.191	0.236	0.236	0.000	0.000	0.000	0.000
58	B	61	ALA	0	0.001	-0.016	20.835	-0.027	-0.027	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.198	-0.131	21.951	-0.025	-0.025	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.834	-0.911	23.351	0.157	0.157	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.060	-0.028	21.907	-0.022	-0.022	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.071	-0.037	24.239	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.039	-0.037	22.298	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	67	TYR	0	0.022	0.030	20.306	-0.012	-0.012	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.900	0.941	22.072	0.011	0.011	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.049	0.028	22.206	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.883	0.909	20.396	-0.088	-0.088	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.064	0.042	20.063	0.003	0.003	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.074	-0.016	18.605	0.012	0.012	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.899	-0.940	17.599	0.424	0.424	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.058	-0.024	11.804	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.022	-0.005	10.786	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.046	-0.012	6.690	-0.055	-0.055	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.938	0.959	6.907	-1.433	-1.433	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.061	0.047	2.740	-9.241	-1.984	3.322	-2.061	-8.518	0.004
76	B	79	SER	0	0.006	-0.006	2.636	-2.462	0.207	0.591	-1.152	-2.108	0.006
77	B	80	THR	0	-0.013	0.011	2.380	-8.379	-5.812	6.087	-2.670	-5.983	0.023
78	B	81	GLY	0	0.037	0.020	3.243	-2.644	-1.676	0.025	-0.472	-0.520	0.004
79	B	82	THR	0	-0.053	-0.050	4.599	-0.155	0.063	-0.001	-0.013	-0.204	0.000
80	B	83	VAL	0	0.001	0.023	6.060	-0.133	-0.133	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.034	0.010	8.556	0.022	0.022	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.043	0.028	12.090	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.042	-0.006	14.652	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.028	-0.022	14.295	-0.015	-0.015	0.000	0.000	0.000	0.000
85	B	88	SER	0	-0.078	-0.063	16.408	0.007	0.007	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.023	-0.014	17.128	-0.044	-0.044	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.713	-0.825	18.216	0.033	0.033	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.018	-0.005	18.338	-0.041	-0.041	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.032	0.006	12.796	0.024	0.024	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.065	-0.037	16.436	-0.031	-0.031	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.029	0.000	12.828	0.018	0.018	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.108	0.057	15.325	-0.026	-0.026	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.031	0.007	16.640	-0.038	-0.038	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.008	0.007	18.097	0.020	0.020	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.017	-0.009	18.410	0.012	0.012	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.005	0.009	16.356	0.004	0.004	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.025	-0.012	18.054	0.015	0.015	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.026	0.022	13.461	-0.082	-0.082	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.055	-0.026	16.380	0.064	0.064	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.003	-0.004	12.001	-0.059	-0.059	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.028	-0.001	11.471	0.036	0.036	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.770	-0.830	12.018	0.262	0.262	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.004	0.001	9.327	0.008	0.008	0.000	0.000	0.000	0.000
104	B	107	THR	0	-0.048	-0.040	12.725	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.896	-0.960	12.148	0.827	0.827	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.014	-0.005	7.715	0.082	0.082	0.000	0.000	0.000	0.000
107	B	110	PRO	0	0.001	0.001	7.279	-0.097	-0.097	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.030	0.011	7.655	0.197	0.197	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.036	0.024	6.002	0.025	0.025	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.039	-0.017	2.127	-2.729	-0.953	2.253	-1.084	-2.946	0.007
111	B	114	PHE	0	0.082	0.005	2.813	-4.021	-1.114	0.418	-1.159	-2.166	-0.013
112	B	115	MET	0	-0.062	0.014	4.371	-0.503	-0.325	-0.001	-0.008	-0.169	0.000
113	B	116	LEU	0	-0.050	-0.027	2.804	-0.985	-0.029	0.203	-0.199	-0.960	0.001
114	B	117	ALA	0	-0.032	-0.014	2.220	-1.467	-1.108	4.748	-2.201	-2.906	-0.006
115	B	118	GLU	-1	-0.887	-0.949	2.919	4.405	1.303	0.339	3.259	-0.495	-0.003
116	B	119	PHE	0	-0.127	-0.052	2.108	-5.312	-1.666	3.859	-1.534	-5.971	-0.006
117	B	120	ASP	-1	-0.801	-0.917	6.072	0.718	0.718	0.000	0.000	0.000	0.000
118	B	121	GLY	0	-0.001	-0.031	6.759	0.113	0.113	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.059	-0.009	2.187	-0.040	-1.527	5.684	-0.800	-3.397	0.000
120	B	123	VAL	0	0.014	-0.001	4.185	0.250	0.413	0.000	-0.015	-0.148	0.000
121	B	124	GLY	0	-0.007	-0.002	5.847	-0.490	-0.490	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.065	-0.042	6.508	0.555	0.555	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.032	0.011	7.243	-0.075	-0.075	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.059	-0.014	8.062	0.354	0.354	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.060	0.029	10.857	0.082	0.082	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.898	-0.959	13.472	-0.452	-0.452	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.032	-0.006	8.442	0.230	0.230	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.025	-0.001	9.833	0.206	0.206	0.000	0.000	0.000	0.000
129	B	132	ILE	0	0.002	0.005	9.982	0.032	0.032	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.022	0.004	12.650	-0.034	-0.034	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.883	0.938	15.606	-0.022	-0.022	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.027	-0.010	13.639	-0.034	-0.034	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.013	0.008	14.410	-0.033	-0.033	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.055	0.041	11.478	0.045	0.045	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.050	0.015	10.521	0.026	0.026	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.026	-0.001	12.934	0.033	0.033	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.771	-0.867	14.603	-0.664	-0.664	0.000	0.000	0.000	0.000
138	B	141	ASN	0	-0.023	-0.031	16.513	0.077	0.077	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.030	-0.019	14.904	0.043	0.043	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.007	0.008	17.881	0.034	0.034	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.029	-0.020	20.532	0.057	0.057	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.100	-0.040	21.359	0.027	0.027	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.016	-0.004	24.028	0.019	0.019	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.027	-0.012	22.539	0.021	0.021	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.069	-0.032	18.661	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.928	0.964	22.726	0.480	0.480	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.912	-0.954	21.564	-0.599	-0.599	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.899	-0.936	19.406	-0.645	-0.645	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.007	-0.009	16.871	-0.069	-0.069	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.019	-0.010	10.232	0.132	0.132	0.000	0.000	0.000	0.000
151	B	154	SER	0	-0.001	-0.004	12.639	-0.152	-0.152	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.012	-0.009	5.057	0.098	0.098	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.026	0.026	8.865	0.069	0.069	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.028	-0.022	2.648	-0.731	0.846	0.623	-0.774	-1.426	-0.004
155	B	158	ASN	0	0.049	0.026	7.710	0.019	0.019	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.881	0.939	8.951	0.660	0.660	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.843	-0.922	10.919	0.422	0.422	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.105	-0.058	12.357	-0.090	-0.090	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.877	-0.929	16.054	0.315	0.315	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.114	-0.053	18.430	0.017	0.017	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.020	-0.031	18.114	-0.033	-0.033	0.000	0.000	0.000	0.000
162	B	165	GLN	0	0.019	0.041	17.160	0.041	0.041	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.022	-0.021	15.438	-0.037	-0.037	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.009	0.015	12.057	0.069	0.069	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.065	0.030	9.780	-0.033	-0.033	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.055	-0.003	7.990	-0.193	-0.193	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.099	-0.054	9.065	0.292	0.292	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.026	0.033	8.281	-0.196	-0.196	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.048	-0.033	10.205	0.258	0.258	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.003	-0.007	12.394	-0.106	-0.106	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.007	-0.020	15.521	0.121	0.121	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.005	-0.010	17.320	0.093	0.093	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.025	0.013	16.288	-0.128	-0.128	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.808	-0.919	16.059	-0.534	-0.534	0.000	0.000	0.000	0.000
175	B	178	PRO	0	0.020	0.003	17.578	-0.034	-0.034	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.039	-0.015	19.025	0.020	0.020	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.046	-0.013	14.664	0.054	0.054	0.000	0.000	0.000	0.000
178	B	181	TYR	0	0.012	0.002	15.795	-0.103	-0.103	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.956	-0.963	18.109	-0.478	-0.478	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.034	-0.020	21.284	-0.038	-0.038	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.046	-0.038	23.253	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.014	0.017	16.422	-0.015	-0.015	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.031	0.001	20.665	0.107	0.107	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.069	-0.058	19.330	-0.059	-0.059	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.046	-0.006	17.121	0.109	0.109	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.010	-0.022	17.538	-0.127	-0.127	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.022	-0.001	13.070	-0.030	-0.030	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.065	-0.019	15.617	0.115	0.115	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.938	0.955	14.320	0.656	0.656	0.000	0.000	0.000	0.000
190	B	193	THR	0	-0.005	0.003	15.223	-0.081	-0.081	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.028	0.011	13.399	0.077	0.077	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.027	-0.026	9.012	-0.016	-0.016	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.017	0.025	7.776	0.293	0.293	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.018	-0.024	9.144	-0.339	-0.339	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.014	-0.003	11.268	0.236	0.236	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.011	-0.013	14.532	0.029	0.029	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.014	0.006	15.011	-0.085	-0.085	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.836	0.909	18.141	0.679	0.679	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.083	0.047	20.271	0.054	0.054	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.036	-0.029	17.650	-0.081	-0.081	0.000	0.000	0.000	0.000
201	B	204	SER	0	0.009	0.008	20.770	0.080	0.080	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.032	0.029	22.121	-0.052	-0.052	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.000	-0.004	24.473	0.049	0.049	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.052	-0.030	26.717	-0.017	-0.017	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.018	-0.013	28.221	0.023	0.023	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.015	-0.018	24.071	-0.009	-0.009	0.000	0.000	0.000	0.000
207	B	210	LEU	0	0.004	0.008	23.959	0.016	0.016	0.000	0.000	0.000	0.000
208	B	211	LEU	0	0.014	-0.005	19.023	0.013	0.013	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.147	-0.059	16.845	-0.044	-0.044	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.861	-0.930	21.116	-0.314	-0.314	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.948	-0.960	24.422	-0.280	-0.280	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.040	-0.013	21.191	0.002	0.002	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.017	-0.006	13.408	-0.054	-0.054	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.044	0.018	11.616	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	219	LEU	0	0.009	0.011	4.826	0.154	0.154	0.000	0.000	0.000	0.000
216	B	220	VAL	0	-0.003	0.010	8.147	-0.247	-0.247	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.800	-0.905	2.089	-25.330	-23.085	4.055	-2.790	-3.510	-0.043
218	B	222	THR	0	0.016	-0.010	4.642	-0.713	-0.385	-0.001	-0.082	-0.245	0.000
219	B	223	GLY	0	0.039	0.030	2.245	-3.600	-3.110	5.653	-2.441	-3.702	-0.019
220	B	224	ALA	0	-0.028	0.000	2.372	-10.818	-7.012	4.703	-2.272	-6.237	-0.044
221	B	225	SER	0	-0.037	-0.055	2.259	-2.552	-0.573	2.564	-1.337	-3.206	-0.007
222	B	226	TYR	0	-0.011	-0.017	3.725	1.279	1.572	0.012	-0.012	-0.292	0.000
223	B	227	ILE	0	-0.023	0.014	7.411	-0.656	-0.656	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.053	-0.032	7.683	0.527	0.527	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.094	0.028	9.700	-0.082	-0.082	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.041	0.024	11.645	0.084	0.084	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.006	-0.036	13.666	-0.060	-0.060	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.020	0.002	14.996	-0.050	-0.050	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.049	-0.019	15.962	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.022	0.010	13.120	-0.018	-0.018	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.946	-0.966	16.480	0.009	0.009	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.947	0.970	19.463	0.202	0.202	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.004	0.008	16.624	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.023	-0.022	16.106	0.019	0.019	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-1.013	-0.997	20.724	-0.094	-0.094	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.028	-0.015	23.744	0.015	0.015	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.016	-0.006	19.578	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	242	GLY	0	0.001	0.016	23.835	0.016	0.016	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.039	-0.009	20.087	0.035	0.035	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.916	0.944	21.768	0.082	0.082	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.943	0.984	14.982	-0.134	-0.134	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.927	0.981	14.639	-0.228	-0.228	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.025	-0.019	16.622	0.004	0.004	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.006	0.003	11.908	0.010	0.010	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.846	-0.922	10.898	0.307	0.307	0.000	0.000	0.000	0.000
246	B	250	TYR	0	0.012	-0.009	14.071	0.029	0.029	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.040	-0.028	16.278	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.079	0.037	18.758	-0.008	-0.008	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.919	0.972	21.637	0.053	0.053	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.014	0.013	17.979	0.026	0.026	0.000	0.000	0.000	0.000
251	B	255	ASN	0	0.000	-0.024	23.009	-0.017	-0.017	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.922	-0.977	25.668	-0.091	-0.091	0.000	0.000	0.000	0.000
253	B	257	GLY	0	-0.002	0.040	22.313	-0.021	-0.021	0.000	0.000	0.000	0.000
254	B	258	PRO	0	-0.001	-0.031	23.001	-0.033	-0.033	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.097	-0.044	24.638	-0.013	-0.013	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.028	0.002	21.120	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	261	PRO	0	0.000	0.006	23.879	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.834	-0.914	21.846	-0.500	-0.500	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.026	-0.013	18.024	0.026	0.026	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.059	-0.038	19.290	-0.060	-0.060	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.024	0.010	15.453	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.084	0.059	19.157	-0.040	-0.040	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.014	-0.011	15.613	-0.010	-0.010	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.011	-0.008	19.574	0.029	0.029	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.046	-0.044	21.770	0.035	0.035	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.920	0.992	20.479	0.828	0.828	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.833	-0.946	22.639	-0.652	-0.652	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.066	-0.036	17.288	0.005	0.005	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.065	0.035	18.938	-0.048	-0.048	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.036	0.004	13.270	-0.036	-0.036	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.030	0.011	17.677	0.079	0.079	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.047	0.023	18.187	-0.059	-0.059	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.007	-0.019	18.270	-0.007	-0.007	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.800	-0.876	14.824	-0.769	-0.769	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.034	-0.023	13.452	-0.134	-0.134	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.026	-0.002	14.689	0.036	0.036	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.037	0.013	9.137	0.009	0.009	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.036	-0.033	15.137	0.051	0.051	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.879	-0.933	15.144	0.266	0.266	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.074	-0.043	18.472	0.012	0.012	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.105	0.041	21.080	-0.022	-0.022	0.000	0.000	0.000	0.000
282	B	286	SER	0	-0.033	-0.006	24.853	0.003	0.003	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.027	0.003	26.013	0.001	0.001	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.882	0.920	27.352	-0.025	-0.025	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.957	0.987	22.032	-0.096	-0.096	0.000	0.000	0.000	0.000
286	B	290	LEU	0	0.012	0.010	19.779	-0.021	-0.021	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.025	0.017	12.431	-0.011	-0.011	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.031	0.026	14.483	-0.024	-0.024	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.009	0.006	10.001	0.065	0.065	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.016	0.006	10.684	-0.396	-0.396	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.010	0.004	9.330	0.014	0.014	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.016	-0.010	10.739	-0.186	-0.186	0.000	0.000	0.000	0.000
293	B	298	MET	0	-0.010	-0.023	4.556	0.336	0.436	-0.001	-0.003	-0.096	0.000
294	B	299	ASP	-1	-0.852	-0.889	8.942	0.039	0.039	0.000	0.000	0.000	0.000
295	B	300	ILE	0	0.001	0.010	6.529	0.357	0.357	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.010	-0.002	9.209	-0.240	-0.240	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.005	0.026	11.425	-0.007	-0.007	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.039	-0.044	12.453	0.138	0.138	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.011	-0.019	7.131	-0.183	-0.183	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.036	0.058	10.556	-0.234	-0.234	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.047	-0.039	11.654	0.076	0.076	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.023	-0.028	9.549	0.010	0.010	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.005	-0.001	10.739	0.024	0.024	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.009	0.002	6.310	-0.093	-0.093	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.027	-0.015	8.364	0.204	0.204	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.078	0.037	6.551	-0.435	-0.435	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.008	-0.022	3.582	0.920	1.146	0.006	-0.049	-0.183	0.000
308	B	313	THR	0	-0.065	-0.037	5.211	0.720	0.742	-0.001	-0.002	-0.020	0.000
309	B	314	PHE	0	0.006	0.003	8.758	0.418	0.418	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.003	0.002	6.102	0.273	0.273	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.864	0.948	6.504	1.694	1.694	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.775	0.877	9.644	1.087	1.087	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.049	-0.039	12.266	0.257	0.257	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.095	0.065	11.962	-0.303	-0.303	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.019	-0.027	10.809	-0.025	-0.025	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.856	-0.913	12.651	-1.029	-1.029	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.005	-0.018	9.518	-0.029	-0.029	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.728	-0.887	14.205	-0.717	-0.717	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.880	0.911	13.505	0.937	0.937	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.918	0.980	16.838	0.590	0.590	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.108	-0.063	20.027	0.125	0.125	0.000	0.000	0.000	0.000
322	B	327	ASN	0	-0.002	0.015	16.763	-0.065	-0.065	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.902	0.962	17.308	0.799	0.799	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.025	0.003	11.767	-0.081	-0.081	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.000	0.012	15.937	0.125	0.125	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.011	-0.011	12.626	-0.142	-0.142	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.052	0.014	16.257	0.143	0.143	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.054	0.000	16.233	-0.122	-0.122	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.029	0.007	13.645	0.049	0.049	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.038	-0.015	15.633	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:886:5IG )