FMO DATABASE

FMODB ID: 4JJ8N

Calculation Name: 5GVU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GVU

Chain ID: B

ChEMBL ID:

UniProt ID: P19711

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5674229.006559
FMO2-HF: Nuclear repulsion	5532526.033796
FMO2-HF: Total energy	-141702.972763
FMO2-MP2: Total energy	-142114.439801

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:208:GLU)

Summations of interaction energy for fragment #1(B:208:GLU)

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.
-163.327	-159.245	15.216	-9.852	-9.447	0.115

Interaction energy analysis for fragmet #1(B:208:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.830 / q_NPA : -0.919

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].
3	B	210	VAL	0	0.042	0.019	2.680	-12.418	-9.209	1.439	-2.021	-2.628	0.014
4	B	211	LYS	1	0.836	0.918	3.118	-40.479	-39.630	0.033	-0.206	-0.676	0.000
5	B	212	LYS	1	0.867	0.939	1.828	-134.895	-134.871	13.744	-7.625	-6.143	0.101
6	B	213	ILE	0	0.041	0.023	6.949	-4.264	-4.264	0.000	0.000	0.000	0.000
7	B	214	THR	0	-0.022	-0.041	6.866	-3.285	-3.285	0.000	0.000	0.000	0.000
8	B	215	SER	0	-0.061	-0.022	8.997	-2.061	-2.061	0.000	0.000	0.000	0.000
9	B	216	MET	0	-0.095	0.025	11.299	-0.231	-0.231	0.000	0.000	0.000	0.000
10	B	217	ASN	0	0.013	0.007	13.751	-1.458	-1.458	0.000	0.000	0.000	0.000
11	B	218	ARG	1	0.826	0.893	17.435	-12.709	-12.709	0.000	0.000	0.000	0.000
12	B	219	GLY	0	0.075	0.034	20.037	-0.486	-0.486	0.000	0.000	0.000	0.000
13	B	220	ASP	-1	-0.883	-0.927	15.010	22.082	22.082	0.000	0.000	0.000	0.000
14	B	221	PHE	0	0.073	0.015	16.369	-0.040	-0.040	0.000	0.000	0.000	0.000
15	B	222	LYS	1	0.796	0.875	9.125	-24.726	-24.726	0.000	0.000	0.000	0.000
16	B	223	GLN	0	0.096	0.061	12.119	-1.366	-1.366	0.000	0.000	0.000	0.000
17	B	224	ILE	0	-0.046	-0.030	7.276	3.097	3.097	0.000	0.000	0.000	0.000
18	B	225	THR	0	0.025	-0.002	9.525	-1.909	-1.909	0.000	0.000	0.000	0.000
19	B	226	LEU	0	0.011	0.022	5.502	-0.862	-0.862	0.000	0.000	0.000	0.000
20	B	227	ALA	0	0.004	-0.012	9.304	-0.203	-0.203	0.000	0.000	0.000	0.000
21	B	228	THR	0	0.003	0.006	8.194	-0.695	-0.695	0.000	0.000	0.000	0.000
22	B	229	GLY	0	0.026	0.012	11.286	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	230	ALA	0	0.007	0.009	14.761	-0.537	-0.537	0.000	0.000	0.000	0.000
24	B	231	GLY	0	-0.029	-0.007	11.101	-0.110	-0.110	0.000	0.000	0.000	0.000
25	B	232	LYS	1	0.836	0.852	10.351	-17.563	-17.563	0.000	0.000	0.000	0.000
26	B	233	THR	0	-0.002	-0.016	11.322	-0.045	-0.045	0.000	0.000	0.000	0.000
27	B	234	THR	0	-0.031	-0.051	13.759	-0.636	-0.636	0.000	0.000	0.000	0.000
28	B	235	GLU	-1	-0.793	-0.902	10.519	18.892	18.892	0.000	0.000	0.000	0.000
29	B	236	LEU	0	-0.032	0.001	6.243	1.549	1.549	0.000	0.000	0.000	0.000
30	B	237	PRO	0	0.046	0.013	8.917	1.271	1.271	0.000	0.000	0.000	0.000
31	B	238	LYS	1	0.853	0.928	11.418	-20.788	-20.788	0.000	0.000	0.000	0.000
32	B	239	ALA	0	0.013	0.003	6.378	-0.586	-0.586	0.000	0.000	0.000	0.000
33	B	240	VAL	0	0.011	0.000	8.038	0.473	0.473	0.000	0.000	0.000	0.000
34	B	241	ILE	0	-0.013	-0.012	9.302	-0.756	-0.756	0.000	0.000	0.000	0.000
35	B	242	GLU	-1	-0.805	-0.883	10.224	17.846	17.846	0.000	0.000	0.000	0.000
36	B	243	GLU	-1	-0.849	-0.883	6.047	30.534	30.534	0.000	0.000	0.000	0.000
37	B	244	ILE	0	-0.025	0.003	9.678	-1.184	-1.184	0.000	0.000	0.000	0.000
38	B	245	GLY	0	0.004	-0.001	12.739	-1.256	-1.256	0.000	0.000	0.000	0.000
39	B	246	ARG	1	0.838	0.880	15.066	-16.010	-16.010	0.000	0.000	0.000	0.000
40	B	247	HIS	0	0.002	0.004	17.450	-0.150	-0.150	0.000	0.000	0.000	0.000
41	B	248	LYS	1	0.873	0.961	16.090	-16.080	-16.080	0.000	0.000	0.000	0.000
42	B	249	ARG	1	0.933	0.987	18.980	-12.059	-12.059	0.000	0.000	0.000	0.000
43	B	250	VAL	0	-0.020	-0.009	14.555	0.486	0.486	0.000	0.000	0.000	0.000
44	B	251	LEU	0	0.001	0.004	17.764	-0.548	-0.548	0.000	0.000	0.000	0.000
45	B	252	VAL	0	-0.001	0.001	16.043	1.025	1.025	0.000	0.000	0.000	0.000
46	B	253	LEU	0	-0.014	0.006	18.727	-0.860	-0.860	0.000	0.000	0.000	0.000
47	B	254	ILE	0	0.022	-0.004	19.544	0.508	0.508	0.000	0.000	0.000	0.000
48	B	255	PRO	0	0.015	0.008	21.807	-0.612	-0.612	0.000	0.000	0.000	0.000
49	B	256	LEU	0	0.027	0.015	25.036	-0.490	-0.490	0.000	0.000	0.000	0.000
50	B	257	ARG	1	1.019	0.984	26.012	-9.063	-9.063	0.000	0.000	0.000	0.000
51	B	258	ALA	0	0.014	0.011	28.058	0.087	0.087	0.000	0.000	0.000	0.000
52	B	259	ALA	0	0.026	0.011	23.206	0.064	0.064	0.000	0.000	0.000	0.000
53	B	260	ALA	0	0.035	0.016	23.151	0.363	0.363	0.000	0.000	0.000	0.000
54	B	261	GLU	-1	-0.930	-0.972	24.054	10.155	10.155	0.000	0.000	0.000	0.000
55	B	262	SER	0	-0.013	-0.002	24.574	0.045	0.045	0.000	0.000	0.000	0.000
56	B	263	VAL	0	0.033	0.015	18.931	0.152	0.152	0.000	0.000	0.000	0.000
57	B	264	TYR	0	-0.022	-0.012	21.445	0.123	0.123	0.000	0.000	0.000	0.000
58	B	265	GLN	0	0.027	0.017	23.387	0.112	0.112	0.000	0.000	0.000	0.000
59	B	266	TYR	0	0.029	0.017	16.853	-0.147	-0.147	0.000	0.000	0.000	0.000
60	B	267	MET	0	-0.023	0.003	15.169	0.258	0.258	0.000	0.000	0.000	0.000
61	B	268	ARG	1	0.872	0.938	20.294	-10.481	-10.481	0.000	0.000	0.000	0.000
62	B	269	LEU	0	-0.022	-0.004	22.832	-0.260	-0.260	0.000	0.000	0.000	0.000
63	B	270	LYS	1	0.838	0.942	15.207	-16.972	-16.972	0.000	0.000	0.000	0.000
64	B	271	HIS	0	-0.055	-0.049	15.341	0.874	0.874	0.000	0.000	0.000	0.000
65	B	272	PRO	0	0.070	0.033	19.830	-0.080	-0.080	0.000	0.000	0.000	0.000
66	B	273	SER	0	-0.004	-0.003	19.406	-0.046	-0.046	0.000	0.000	0.000	0.000
67	B	274	ILE	0	-0.064	-0.015	15.527	0.035	0.035	0.000	0.000	0.000	0.000
68	B	275	SER	0	0.032	0.032	19.751	-0.446	-0.446	0.000	0.000	0.000	0.000
69	B	276	PHE	0	0.067	0.022	17.630	0.662	0.662	0.000	0.000	0.000	0.000
70	B	277	ASN	0	-0.088	-0.058	22.405	-0.489	-0.489	0.000	0.000	0.000	0.000
71	B	278	LEU	0	0.045	0.030	23.778	0.453	0.453	0.000	0.000	0.000	0.000
72	B	279	ARG	1	0.763	0.867	26.340	-11.215	-11.215	0.000	0.000	0.000	0.000
73	B	280	ILE	0	-0.008	-0.028	27.993	0.247	0.247	0.000	0.000	0.000	0.000
74	B	281	GLY	0	-0.010	0.012	30.358	-0.139	-0.139	0.000	0.000	0.000	0.000
75	B	282	ASP	-1	-0.867	-0.933	33.885	8.504	8.504	0.000	0.000	0.000	0.000
76	B	283	MET	0	-0.026	-0.020	33.532	0.251	0.251	0.000	0.000	0.000	0.000
77	B	284	LYS	1	0.904	0.947	30.429	-9.946	-9.946	0.000	0.000	0.000	0.000
78	B	285	GLU	-1	-0.830	-0.908	32.704	8.715	8.715	0.000	0.000	0.000	0.000
79	B	286	GLY	0	-0.012	0.000	33.239	-0.044	-0.044	0.000	0.000	0.000	0.000
80	B	287	ASP	-1	-0.809	-0.874	27.998	10.737	10.737	0.000	0.000	0.000	0.000
81	B	288	MET	0	0.027	0.004	27.189	0.343	0.343	0.000	0.000	0.000	0.000
82	B	289	ALA	0	-0.084	-0.030	26.012	0.123	0.123	0.000	0.000	0.000	0.000
83	B	290	THR	0	0.023	-0.003	22.488	0.256	0.256	0.000	0.000	0.000	0.000
84	B	291	GLY	0	0.010	0.029	20.358	0.394	0.394	0.000	0.000	0.000	0.000
85	B	292	ILE	0	0.002	0.010	14.670	0.326	0.326	0.000	0.000	0.000	0.000
86	B	293	THR	0	-0.039	-0.028	18.921	-0.917	-0.917	0.000	0.000	0.000	0.000
87	B	294	TYR	0	0.022	0.012	16.515	0.240	0.240	0.000	0.000	0.000	0.000
88	B	295	ALA	0	0.026	0.006	22.073	-0.700	-0.700	0.000	0.000	0.000	0.000
89	B	296	SER	0	0.004	0.018	23.807	0.262	0.262	0.000	0.000	0.000	0.000
90	B	297	TYR	0	0.021	-0.010	20.481	-0.140	-0.140	0.000	0.000	0.000	0.000
91	B	298	GLY	0	0.070	0.018	26.588	-0.208	-0.208	0.000	0.000	0.000	0.000
92	B	299	TYR	0	-0.053	-0.010	28.265	-0.374	-0.374	0.000	0.000	0.000	0.000
93	B	300	PHE	0	0.054	-0.002	25.290	-0.193	-0.193	0.000	0.000	0.000	0.000
94	B	301	CYS	0	-0.066	0.003	29.729	-0.012	-0.012	0.000	0.000	0.000	0.000
95	B	302	GLN	0	-0.052	-0.019	32.122	-0.496	-0.496	0.000	0.000	0.000	0.000
96	B	303	MET	0	-0.041	-0.008	29.644	-0.145	-0.145	0.000	0.000	0.000	0.000
97	B	304	PRO	0	0.045	0.045	34.434	0.101	0.101	0.000	0.000	0.000	0.000
98	B	305	GLN	0	0.053	-0.010	31.127	0.128	0.128	0.000	0.000	0.000	0.000
99	B	306	PRO	0	-0.034	-0.022	33.167	0.277	0.277	0.000	0.000	0.000	0.000
100	B	307	LYS	1	0.867	0.903	33.507	-8.323	-8.323	0.000	0.000	0.000	0.000
101	B	308	LEU	0	-0.012	0.009	28.413	0.258	0.258	0.000	0.000	0.000	0.000
102	B	309	ARG	1	0.887	0.937	28.646	-10.331	-10.331	0.000	0.000	0.000	0.000
103	B	310	ALA	0	-0.022	-0.014	28.370	0.330	0.330	0.000	0.000	0.000	0.000
104	B	311	ALA	0	0.006	0.013	28.130	0.158	0.158	0.000	0.000	0.000	0.000
105	B	312	MET	0	-0.035	-0.019	23.291	0.453	0.453	0.000	0.000	0.000	0.000
106	B	313	VAL	0	-0.029	-0.018	23.417	0.599	0.599	0.000	0.000	0.000	0.000
107	B	314	GLU	-1	-0.904	-0.936	24.206	11.423	11.423	0.000	0.000	0.000	0.000
108	B	315	TYR	0	-0.058	-0.036	20.058	-0.116	-0.116	0.000	0.000	0.000	0.000
109	B	316	SER	0	-0.075	-0.040	16.405	0.182	0.182	0.000	0.000	0.000	0.000
110	B	317	TYR	0	-0.015	-0.042	11.896	0.008	0.008	0.000	0.000	0.000	0.000
111	B	318	ILE	0	0.039	0.033	16.242	-0.603	-0.603	0.000	0.000	0.000	0.000
112	B	319	PHE	0	-0.003	-0.017	11.012	1.115	1.115	0.000	0.000	0.000	0.000
113	B	320	LEU	0	0.011	-0.011	16.263	-1.010	-1.010	0.000	0.000	0.000	0.000
114	B	321	ASP	-1	-0.723	-0.841	16.062	19.026	19.026	0.000	0.000	0.000	0.000
115	B	322	GLU	-1	-0.872	-0.928	17.311	14.178	14.178	0.000	0.000	0.000	0.000
116	B	323	TYR	0	0.042	0.022	15.753	-1.171	-1.171	0.000	0.000	0.000	0.000
117	B	324	HIS	0	0.018	0.013	19.026	-0.961	-0.961	0.000	0.000	0.000	0.000
118	B	325	CYS	0	-0.075	-0.018	21.938	-0.534	-0.534	0.000	0.000	0.000	0.000
119	B	326	ALA	0	0.034	0.018	24.621	-0.563	-0.563	0.000	0.000	0.000	0.000
120	B	327	THR	0	-0.017	-0.018	26.521	-0.259	-0.259	0.000	0.000	0.000	0.000
121	B	328	PRO	0	0.063	0.028	28.963	0.244	0.244	0.000	0.000	0.000	0.000
122	B	329	GLU	-1	-0.848	-0.927	29.092	10.000	10.000	0.000	0.000	0.000	0.000
123	B	330	GLN	0	-0.031	-0.028	22.432	-0.077	-0.077	0.000	0.000	0.000	0.000
124	B	331	LEU	0	0.025	0.009	26.423	0.301	0.301	0.000	0.000	0.000	0.000
125	B	332	ALA	0	0.024	0.030	28.287	-0.036	-0.036	0.000	0.000	0.000	0.000
126	B	333	ILE	0	-0.023	-0.014	25.227	0.080	0.080	0.000	0.000	0.000	0.000
127	B	334	ILE	0	-0.020	-0.021	22.604	0.160	0.160	0.000	0.000	0.000	0.000
128	B	335	GLY	0	0.064	0.049	25.162	0.244	0.244	0.000	0.000	0.000	0.000
129	B	336	LYS	1	0.829	0.899	28.202	-9.607	-9.607	0.000	0.000	0.000	0.000
130	B	337	ILE	0	-0.043	-0.040	22.626	-0.112	-0.112	0.000	0.000	0.000	0.000
131	B	338	HIS	0	-0.037	-0.017	23.798	-0.060	-0.060	0.000	0.000	0.000	0.000
132	B	339	ARG	1	0.912	0.963	26.078	-9.743	-9.743	0.000	0.000	0.000	0.000
133	B	340	PHE	0	-0.033	-0.004	25.867	-0.232	-0.232	0.000	0.000	0.000	0.000
134	B	341	SER	0	0.066	0.014	23.098	0.336	0.336	0.000	0.000	0.000	0.000
135	B	342	GLU	-1	-0.798	-0.885	22.835	12.357	12.357	0.000	0.000	0.000	0.000
136	B	343	SER	0	-0.052	-0.027	23.799	0.078	0.078	0.000	0.000	0.000	0.000
137	B	344	ILE	0	-0.005	0.004	21.083	-0.059	-0.059	0.000	0.000	0.000	0.000
138	B	345	ARG	1	0.882	0.960	14.738	-17.609	-17.609	0.000	0.000	0.000	0.000
139	B	346	VAL	0	0.005	0.014	17.438	-0.048	-0.048	0.000	0.000	0.000	0.000
140	B	347	VAL	0	0.008	-0.004	11.179	1.400	1.400	0.000	0.000	0.000	0.000
141	B	348	ALA	0	0.003	0.032	14.375	-1.051	-1.051	0.000	0.000	0.000	0.000
142	B	349	MET	0	-0.065	-0.022	12.059	2.365	2.365	0.000	0.000	0.000	0.000
143	B	350	THR	0	0.012	0.006	13.412	-1.759	-1.759	0.000	0.000	0.000	0.000
144	B	351	ALA	0	-0.015	-0.018	13.253	1.525	1.525	0.000	0.000	0.000	0.000
145	B	352	THR	0	-0.008	0.017	14.953	0.579	0.579	0.000	0.000	0.000	0.000
146	B	404	PHE	0	0.017	-0.005	33.010	-0.054	-0.054	0.000	0.000	0.000	0.000
147	B	405	VAL	0	0.034	0.022	38.219	-0.117	-0.117	0.000	0.000	0.000	0.000
148	B	406	PRO	0	-0.018	0.011	39.229	0.148	0.148	0.000	0.000	0.000	0.000
149	B	407	THR	0	0.007	-0.015	40.200	0.065	0.065	0.000	0.000	0.000	0.000
150	B	408	ARG	1	0.995	1.004	42.940	-6.880	-6.880	0.000	0.000	0.000	0.000
151	B	468	ASP	-1	-0.782	-0.895	35.716	8.852	8.852	0.000	0.000	0.000	0.000
152	B	469	THR	0	-0.048	-0.050	38.413	-0.114	-0.114	0.000	0.000	0.000	0.000
153	B	470	GLY	0	-0.001	0.005	36.323	-0.085	-0.085	0.000	0.000	0.000	0.000
154	B	471	LEU	0	0.020	0.011	37.379	0.045	0.045	0.000	0.000	0.000	0.000
155	B	472	LYS	1	0.785	0.891	31.260	-9.874	-9.874	0.000	0.000	0.000	0.000
156	B	473	CYS	0	-0.045	-0.018	37.125	-0.239	-0.239	0.000	0.000	0.000	0.000
157	B	474	GLU	-1	-0.837	-0.936	32.710	9.866	9.866	0.000	0.000	0.000	0.000
158	B	475	LYS	1	0.858	0.934	37.473	-7.911	-7.911	0.000	0.000	0.000	0.000
159	B	476	ARG	1	0.894	0.941	35.135	-8.601	-8.601	0.000	0.000	0.000	0.000
160	B	477	VAL	0	0.022	0.003	37.766	-0.198	-0.198	0.000	0.000	0.000	0.000
161	B	478	ARG	1	0.760	0.889	40.337	-6.638	-6.638	0.000	0.000	0.000	0.000
162	B	479	VAL	0	0.012	-0.012	41.072	-0.028	-0.028	0.000	0.000	0.000	0.000
163	B	480	SER	0	-0.038	-0.010	43.984	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	481	SER	0	0.024	-0.003	47.279	-0.039	-0.039	0.000	0.000	0.000	0.000
165	B	482	LYS	1	0.805	0.916	49.188	-5.857	-5.857	0.000	0.000	0.000	0.000
166	B	483	ILE	0	-0.001	0.028	51.043	0.128	0.128	0.000	0.000	0.000	0.000
167	B	484	PRO	0	0.043	0.020	49.740	-0.118	-0.118	0.000	0.000	0.000	0.000
168	B	485	PHE	0	-0.045	-0.025	46.754	0.073	0.073	0.000	0.000	0.000	0.000
169	B	486	ILE	0	-0.008	-0.007	43.137	0.176	0.176	0.000	0.000	0.000	0.000
170	B	487	VAL	0	0.028	0.027	44.938	-0.138	-0.138	0.000	0.000	0.000	0.000
171	B	488	THR	0	-0.038	-0.023	41.365	0.171	0.171	0.000	0.000	0.000	0.000
172	B	489	GLY	0	0.074	0.012	42.697	-0.198	-0.198	0.000	0.000	0.000	0.000
173	B	490	LEU	0	-0.073	-0.031	40.431	0.224	0.224	0.000	0.000	0.000	0.000
174	B	491	LYS	1	0.889	0.925	40.744	-7.377	-7.377	0.000	0.000	0.000	0.000
175	B	492	ARG	1	0.948	0.963	40.228	-6.895	-6.895	0.000	0.000	0.000	0.000
176	B	493	MET	0	-0.046	-0.014	34.346	-0.067	-0.067	0.000	0.000	0.000	0.000
177	B	494	ALA	0	0.070	0.039	35.881	-0.169	-0.169	0.000	0.000	0.000	0.000
178	B	495	VAL	0	-0.067	-0.029	32.739	0.216	0.216	0.000	0.000	0.000	0.000
179	B	496	THR	0	0.014	-0.035	28.376	0.184	0.184	0.000	0.000	0.000	0.000
180	B	497	VAL	0	0.042	0.060	24.526	-0.168	-0.168	0.000	0.000	0.000	0.000
181	B	498	GLY	0	0.002	-0.033	25.115	0.042	0.042	0.000	0.000	0.000	0.000
182	B	499	GLU	-1	-0.766	-0.850	25.615	10.561	10.561	0.000	0.000	0.000	0.000
183	B	500	GLN	0	-0.018	-0.024	27.890	-0.263	-0.263	0.000	0.000	0.000	0.000
184	B	501	ALA	0	-0.049	-0.010	25.054	-0.181	-0.181	0.000	0.000	0.000	0.000
185	B	502	GLN	0	0.010	-0.004	23.536	-0.329	-0.329	0.000	0.000	0.000	0.000
186	B	503	ARG	1	0.797	0.909	27.338	-9.231	-9.231	0.000	0.000	0.000	0.000
187	B	504	ARG	1	0.891	0.950	26.998	-11.076	-11.076	0.000	0.000	0.000	0.000
188	B	505	GLY	0	0.003	0.017	27.558	-0.192	-0.192	0.000	0.000	0.000	0.000
189	B	517	ARG	1	0.856	0.930	33.116	-9.024	-9.024	0.000	0.000	0.000	0.000
190	B	518	SER	0	-0.033	-0.033	39.345	-0.026	-0.026	0.000	0.000	0.000	0.000
191	B	519	GLN	0	-0.018	-0.017	37.969	0.226	0.226	0.000	0.000	0.000	0.000
192	B	520	GLU	-1	-0.807	-0.878	36.599	7.967	7.967	0.000	0.000	0.000	0.000
193	B	521	THR	0	-0.034	-0.019	33.380	0.179	0.179	0.000	0.000	0.000	0.000
194	B	522	ALA	0	-0.021	-0.009	29.659	-0.046	-0.046	0.000	0.000	0.000	0.000
195	B	523	THR	0	-0.011	-0.008	29.607	0.257	0.257	0.000	0.000	0.000	0.000
196	B	524	GLY	0	0.008	-0.011	25.836	0.188	0.188	0.000	0.000	0.000	0.000
197	B	525	SER	0	0.014	0.012	24.785	0.472	0.472	0.000	0.000	0.000	0.000
198	B	526	LYS	1	0.851	0.923	26.599	-11.113	-11.113	0.000	0.000	0.000	0.000
199	B	527	ASP	-1	-0.785	-0.881	28.830	9.549	9.549	0.000	0.000	0.000	0.000
200	B	528	TYR	0	-0.048	-0.045	27.747	-0.241	-0.241	0.000	0.000	0.000	0.000
201	B	529	HIS	0	0.051	0.021	30.971	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	530	TYR	0	-0.015	-0.028	34.139	-0.153	-0.153	0.000	0.000	0.000	0.000
203	B	531	ASP	-1	-0.812	-0.917	31.662	9.656	9.656	0.000	0.000	0.000	0.000
204	B	532	LEU	0	-0.027	-0.024	30.929	0.057	0.057	0.000	0.000	0.000	0.000
205	B	533	LEU	0	-0.018	-0.004	33.323	-0.079	-0.079	0.000	0.000	0.000	0.000
206	B	534	GLN	0	-0.018	-0.019	35.707	-0.215	-0.215	0.000	0.000	0.000	0.000
207	B	535	ALA	0	-0.001	0.005	32.550	-0.096	-0.096	0.000	0.000	0.000	0.000
208	B	536	GLN	0	0.024	0.022	34.508	-0.180	-0.180	0.000	0.000	0.000	0.000
209	B	537	ARG	1	0.975	0.999	37.174	-7.881	-7.881	0.000	0.000	0.000	0.000
210	B	538	TYR	0	-0.098	-0.069	33.685	-0.213	-0.213	0.000	0.000	0.000	0.000
211	B	539	GLY	0	0.016	0.003	36.066	0.201	0.201	0.000	0.000	0.000	0.000
212	B	540	ILE	0	-0.005	0.007	37.561	-0.078	-0.078	0.000	0.000	0.000	0.000
213	B	541	GLU	-1	-0.840	-0.898	40.027	7.276	7.276	0.000	0.000	0.000	0.000
214	B	542	ASP	-1	-0.815	-0.905	36.149	8.804	8.804	0.000	0.000	0.000	0.000
215	B	543	GLY	0	0.046	0.048	39.231	0.027	0.027	0.000	0.000	0.000	0.000
216	B	544	ILE	0	-0.129	-0.068	34.156	0.139	0.139	0.000	0.000	0.000	0.000
217	B	545	ASN	0	0.055	0.030	37.036	0.214	0.214	0.000	0.000	0.000	0.000
218	B	546	VAL	0	0.035	0.023	32.527	0.288	0.288	0.000	0.000	0.000	0.000
219	B	547	THR	0	0.004	-0.006	32.694	0.370	0.370	0.000	0.000	0.000	0.000
220	B	548	LYS	1	0.828	0.900	32.790	-9.054	-9.054	0.000	0.000	0.000	0.000
221	B	549	SER	0	-0.066	-0.050	31.025	0.219	0.219	0.000	0.000	0.000	0.000
222	B	550	PHE	0	0.008	0.010	26.596	0.438	0.438	0.000	0.000	0.000	0.000
223	B	551	ARG	1	0.818	0.870	27.959	-9.321	-9.321	0.000	0.000	0.000	0.000
224	B	552	GLU	-1	-0.795	-0.883	28.359	10.052	10.052	0.000	0.000	0.000	0.000
225	B	553	MET	0	-0.026	0.012	23.821	0.639	0.639	0.000	0.000	0.000	0.000
226	B	554	ASN	0	-0.043	-0.049	23.887	1.297	1.297	0.000	0.000	0.000	0.000
227	B	555	TYR	0	-0.010	-0.016	23.968	0.134	0.134	0.000	0.000	0.000	0.000
228	B	556	ASP	-1	-0.851	-0.891	22.213	13.757	13.757	0.000	0.000	0.000	0.000
229	B	557	TRP	0	-0.066	-0.060	19.329	0.696	0.696	0.000	0.000	0.000	0.000
230	B	558	SER	0	-0.032	0.001	18.823	0.784	0.784	0.000	0.000	0.000	0.000
231	B	559	LEU	0	-0.054	-0.025	17.795	0.765	0.765	0.000	0.000	0.000	0.000
232	B	560	TYR	0	-0.073	-0.065	20.547	0.170	0.170	0.000	0.000	0.000	0.000
233	B	561	GLU	-1	-0.870	-0.928	23.694	12.474	12.474	0.000	0.000	0.000	0.000
234	B	562	GLU	-1	-0.886	-0.915	25.759	10.776	10.776	0.000	0.000	0.000	0.000
235	B	563	ASP	-1	-0.840	-0.910	29.196	9.007	9.007	0.000	0.000	0.000	0.000
236	B	564	SER	0	0.004	-0.040	31.282	-0.171	-0.171	0.000	0.000	0.000	0.000
237	B	565	LEU	0	-0.045	0.012	33.574	-0.148	-0.148	0.000	0.000	0.000	0.000
238	B	566	LEU	0	0.029	0.014	35.659	-0.202	-0.202	0.000	0.000	0.000	0.000
239	B	567	ILE	0	0.024	0.010	31.717	-0.152	-0.152	0.000	0.000	0.000	0.000
240	B	568	THR	0	0.001	-0.008	35.124	-0.094	-0.094	0.000	0.000	0.000	0.000
241	B	569	GLN	0	-0.013	-0.015	37.572	-0.069	-0.069	0.000	0.000	0.000	0.000
242	B	570	LEU	0	0.007	-0.008	36.132	-0.178	-0.178	0.000	0.000	0.000	0.000
243	B	571	GLU	-1	-0.801	-0.879	35.283	9.097	9.097	0.000	0.000	0.000	0.000
244	B	572	ILE	0	-0.037	-0.015	38.351	-0.122	-0.122	0.000	0.000	0.000	0.000
245	B	573	LEU	0	0.017	0.010	41.965	-0.170	-0.170	0.000	0.000	0.000	0.000
246	B	574	ASN	0	0.014	0.017	37.646	0.151	0.151	0.000	0.000	0.000	0.000
247	B	575	ASN	0	-0.012	-0.017	40.366	0.090	0.090	0.000	0.000	0.000	0.000
248	B	576	LEU	0	0.018	0.021	42.726	-0.097	-0.097	0.000	0.000	0.000	0.000
249	B	577	LEU	0	-0.041	-0.001	40.836	-0.102	-0.102	0.000	0.000	0.000	0.000
250	B	578	ILE	0	-0.044	-0.023	40.340	-0.064	-0.064	0.000	0.000	0.000	0.000
251	B	579	SER	0	-0.067	-0.028	44.188	-0.051	-0.051	0.000	0.000	0.000	0.000
252	B	580	GLU	-1	-0.861	-0.930	47.075	6.098	6.098	0.000	0.000	0.000	0.000
253	B	581	ASP	-1	-0.975	-0.962	47.707	6.845	6.845	0.000	0.000	0.000	0.000
254	B	582	LEU	0	-0.006	-0.001	46.130	-0.124	-0.124	0.000	0.000	0.000	0.000
255	B	583	PRO	0	0.041	0.011	49.284	-0.025	-0.025	0.000	0.000	0.000	0.000
256	B	584	ALA	0	0.031	0.006	51.137	0.086	0.086	0.000	0.000	0.000	0.000
257	B	585	ALA	0	-0.022	-0.014	51.719	0.059	0.059	0.000	0.000	0.000	0.000
258	B	586	VAL	0	0.078	0.035	49.180	0.025	0.025	0.000	0.000	0.000	0.000
259	B	587	LYS	1	0.872	0.917	45.254	-6.977	-6.977	0.000	0.000	0.000	0.000
260	B	588	ASN	0	-0.045	-0.033	47.589	0.191	0.191	0.000	0.000	0.000	0.000
261	B	589	ILE	0	-0.015	-0.005	49.549	0.056	0.056	0.000	0.000	0.000	0.000
262	B	590	MET	0	-0.010	0.006	44.031	0.045	0.045	0.000	0.000	0.000	0.000
263	B	591	ALA	0	-0.063	-0.027	44.648	0.131	0.131	0.000	0.000	0.000	0.000
264	B	592	ARG	1	0.893	0.942	45.449	-6.236	-6.236	0.000	0.000	0.000	0.000
265	B	593	THR	0	-0.054	-0.011	47.027	-0.014	-0.014	0.000	0.000	0.000	0.000
266	B	594	ASP	-1	-0.805	-0.878	46.243	6.541	6.541	0.000	0.000	0.000	0.000
267	B	595	HIS	0	0.006	0.006	46.592	0.146	0.146	0.000	0.000	0.000	0.000
268	B	596	PRO	0	-0.008	0.001	43.274	0.164	0.164	0.000	0.000	0.000	0.000
269	B	597	GLU	-1	-0.735	-0.809	41.475	7.839	7.839	0.000	0.000	0.000	0.000
270	B	598	PRO	0	0.034	0.002	42.312	-0.084	-0.084	0.000	0.000	0.000	0.000
271	B	599	ILE	0	-0.007	-0.001	40.804	-0.115	-0.115	0.000	0.000	0.000	0.000
272	B	600	GLN	0	-0.039	-0.034	43.538	-0.035	-0.035	0.000	0.000	0.000	0.000
273	B	601	LEU	0	-0.030	-0.020	46.573	-0.126	-0.126	0.000	0.000	0.000	0.000
274	B	602	ALA	0	0.001	-0.007	44.971	-0.108	-0.108	0.000	0.000	0.000	0.000
275	B	603	TYR	0	-0.019	-0.031	41.343	-0.107	-0.107	0.000	0.000	0.000	0.000
276	B	604	ASN	0	0.040	0.012	47.543	-0.045	-0.045	0.000	0.000	0.000	0.000
277	B	605	SER	0	-0.042	-0.013	49.824	-0.150	-0.150	0.000	0.000	0.000	0.000
278	B	606	TYR	0	-0.021	-0.016	47.202	-0.142	-0.142	0.000	0.000	0.000	0.000
279	B	607	GLU	-1	-0.814	-0.894	52.756	5.744	5.744	0.000	0.000	0.000	0.000
280	B	608	VAL	0	-0.029	-0.006	54.772	-0.144	-0.144	0.000	0.000	0.000	0.000
281	B	609	GLN	0	-0.014	-0.007	55.534	0.130	0.130	0.000	0.000	0.000	0.000
282	B	610	VAL	0	-0.042	-0.022	57.034	0.041	0.041	0.000	0.000	0.000	0.000
283	B	611	PRO	0	0.022	0.007	54.009	0.019	0.019	0.000	0.000	0.000	0.000
284	B	612	VAL	0	0.024	0.009	55.439	-0.130	-0.130	0.000	0.000	0.000	0.000
285	B	613	LEU	0	-0.062	-0.020	55.400	0.102	0.102	0.000	0.000	0.000	0.000
286	B	614	PHE	0	0.076	0.023	54.877	-0.124	-0.124	0.000	0.000	0.000	0.000
287	B	615	PRO	0	-0.033	-0.006	56.424	0.049	0.049	0.000	0.000	0.000	0.000
288	B	616	LYS	1	0.903	0.956	53.930	-5.686	-5.686	0.000	0.000	0.000	0.000
289	B	617	ILE	0	0.046	0.045	53.843	-0.127	-0.127	0.000	0.000	0.000	0.000
290	B	618	ARG	1	0.898	0.946	54.091	-5.411	-5.411	0.000	0.000	0.000	0.000
291	B	619	ASN	0	-0.073	-0.058	54.649	0.001	0.001	0.000	0.000	0.000	0.000
292	B	620	GLY	0	0.023	0.020	55.222	-0.031	-0.031	0.000	0.000	0.000	0.000
293	B	621	GLU	-1	-0.901	-0.938	56.344	5.155	5.155	0.000	0.000	0.000	0.000
294	B	622	VAL	0	0.032	0.014	58.897	0.068	0.068	0.000	0.000	0.000	0.000
295	B	623	THR	0	-0.077	-0.046	58.618	-0.093	-0.093	0.000	0.000	0.000	0.000
296	B	624	ASP	-1	-0.844	-0.918	61.028	4.949	4.949	0.000	0.000	0.000	0.000
297	B	625	THR	0	-0.122	-0.076	58.445	0.014	0.014	0.000	0.000	0.000	0.000
298	B	626	TYR	0	0.096	0.025	57.150	0.042	0.042	0.000	0.000	0.000	0.000
299	B	627	GLU	-1	-0.902	-0.922	50.733	6.273	6.273	0.000	0.000	0.000	0.000
300	B	628	ASN	0	-0.045	-0.017	54.315	-0.051	-0.051	0.000	0.000	0.000	0.000
301	B	629	TYR	0	0.002	-0.027	48.625	0.084	0.084	0.000	0.000	0.000	0.000
302	B	630	SER	0	-0.060	-0.062	50.634	-0.098	-0.098	0.000	0.000	0.000	0.000
303	B	631	PHE	0	-0.016	-0.031	51.262	0.084	0.084	0.000	0.000	0.000	0.000
304	B	632	LEU	0	0.022	0.028	50.765	-0.011	-0.011	0.000	0.000	0.000	0.000
305	B	633	ASN	0	-0.064	-0.040	54.516	0.004	0.004	0.000	0.000	0.000	0.000
306	B	634	ALA	0	0.018	0.023	56.488	-0.048	-0.048	0.000	0.000	0.000	0.000
307	B	635	ARG	1	0.775	0.869	58.587	-5.319	-5.319	0.000	0.000	0.000	0.000
308	B	636	LYS	1	0.923	0.959	59.963	-5.040	-5.040	0.000	0.000	0.000	0.000
309	B	637	LEU	0	0.025	0.033	58.689	-0.048	-0.048	0.000	0.000	0.000	0.000
310	B	638	GLY	0	-0.008	-0.001	61.292	-0.050	-0.050	0.000	0.000	0.000	0.000
311	B	639	GLU	-1	-0.900	-0.956	64.492	4.881	4.881	0.000	0.000	0.000	0.000
312	B	640	ASP	-1	-0.863	-0.902	63.285	5.183	5.183	0.000	0.000	0.000	0.000
313	B	641	VAL	0	0.006	0.010	58.423	0.076	0.076	0.000	0.000	0.000	0.000
314	B	642	PRO	0	-0.011	0.004	56.568	-0.013	-0.013	0.000	0.000	0.000	0.000
315	B	643	VAL	0	0.046	0.008	55.793	0.053	0.053	0.000	0.000	0.000	0.000
316	B	644	TYR	0	-0.046	-0.027	51.881	0.038	0.038	0.000	0.000	0.000	0.000
317	B	645	ILE	0	0.053	0.019	47.860	0.035	0.035	0.000	0.000	0.000	0.000
318	B	646	TYR	0	-0.042	-0.045	42.323	0.220	0.220	0.000	0.000	0.000	0.000
319	B	647	ALA	0	0.022	0.017	47.868	-0.116	-0.116	0.000	0.000	0.000	0.000
320	B	648	THR	0	-0.012	-0.028	46.426	0.226	0.226	0.000	0.000	0.000	0.000
321	B	649	GLU	-1	-0.813	-0.895	45.903	6.861	6.861	0.000	0.000	0.000	0.000
322	B	650	ASP	-1	-0.906	-0.950	48.665	6.351	6.351	0.000	0.000	0.000	0.000
323	B	651	GLU	-1	-0.803	-0.886	50.505	6.249	6.249	0.000	0.000	0.000	0.000
324	B	652	ASP	-1	-0.753	-0.875	51.058	6.186	6.186	0.000	0.000	0.000	0.000
325	B	653	LEU	0	-0.046	-0.020	52.258	-0.090	-0.090	0.000	0.000	0.000	0.000
326	B	654	ALA	0	-0.007	-0.013	54.381	-0.122	-0.122	0.000	0.000	0.000	0.000
327	B	655	VAL	0	0.003	0.006	56.635	-0.126	-0.126	0.000	0.000	0.000	0.000
328	B	656	ASP	-1	-0.881	-0.927	56.243	5.666	5.666	0.000	0.000	0.000	0.000
329	B	657	LEU	0	-0.096	-0.058	57.161	-0.104	-0.104	0.000	0.000	0.000	0.000
330	B	658	LEU	0	-0.078	-0.031	60.382	-0.098	-0.098	0.000	0.000	0.000	0.000
331	B	659	GLY	0	-0.041	-0.012	62.377	-0.092	-0.092	0.000	0.000	0.000	0.000
332	B	660	LEU	0	-0.087	-0.030	61.348	-0.067	-0.067	0.000	0.000	0.000	0.000
333	B	661	ASP	-1	-0.872	-0.959	60.601	5.380	5.380	0.000	0.000	0.000	0.000
334	B	662	TRP	0	-0.043	-0.020	53.633	-0.024	-0.024	0.000	0.000	0.000	0.000
335	B	663	PRO	0	0.015	0.009	58.390	-0.018	-0.018	0.000	0.000	0.000	0.000
336	B	664	ASP	-1	-0.893	-0.949	57.595	5.726	5.726	0.000	0.000	0.000	0.000
337	B	665	PRO	0	-0.074	-0.049	54.586	-0.035	-0.035	0.000	0.000	0.000	0.000
338	B	666	GLY	0	0.011	0.014	57.028	-0.096	-0.096	0.000	0.000	0.000	0.000
339	B	667	ASN	0	-0.031	-0.018	53.545	-0.043	-0.043	0.000	0.000	0.000	0.000
340	B	668	GLN	0	0.019	-0.023	55.705	0.090	0.090	0.000	0.000	0.000	0.000
341	B	669	GLN	0	-0.010	-0.005	50.312	0.024	0.024	0.000	0.000	0.000	0.000
342	B	670	VAL	0	0.016	0.017	50.850	0.178	0.178	0.000	0.000	0.000	0.000
343	B	671	VAL	0	0.016	0.012	51.708	0.061	0.061	0.000	0.000	0.000	0.000
344	B	672	GLU	-1	-0.822	-0.888	50.519	6.251	6.251	0.000	0.000	0.000	0.000
345	B	673	THR	0	-0.009	-0.008	46.282	0.158	0.158	0.000	0.000	0.000	0.000
346	B	674	GLY	0	0.050	0.021	47.840	0.126	0.126	0.000	0.000	0.000	0.000
347	B	675	LYS	1	0.737	0.838	49.986	-6.069	-6.069	0.000	0.000	0.000	0.000
348	B	676	ALA	0	0.016	0.009	45.837	0.031	0.031	0.000	0.000	0.000	0.000
349	B	677	LEU	0	-0.005	0.003	43.669	0.153	0.153	0.000	0.000	0.000	0.000
350	B	678	LYS	1	0.924	0.954	46.196	-5.968	-5.968	0.000	0.000	0.000	0.000
351	B	679	GLN	0	-0.064	-0.021	46.966	0.039	0.039	0.000	0.000	0.000	0.000
352	B	680	VAL	0	0.010	0.012	41.142	0.049	0.049	0.000	0.000	0.000	0.000
353	B	681	THR	0	-0.017	-0.026	43.017	0.065	0.065	0.000	0.000	0.000	0.000
354	B	682	GLY	0	-0.014	0.005	43.492	0.118	0.118	0.000	0.000	0.000	0.000
355	B	683	LEU	0	-0.041	-0.004	40.627	-0.082	-0.082	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:208:GLU)