FMO DATABASE

FMODB ID: 5JJ8Z

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	OptAll
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	-5682541.581545
FMO2-HF: Nuclear repulsion	5540837.350178
FMO2-HF: Total energy	-141704.231367
FMO2-MP2: Total energy	-142115.597396

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.
-172.579	-179.158	30.751	-13.578	-10.591	0.152

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 : -0.775 / q_NPA : -0.885

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	0.041	0.028	3.017	-14.203	-10.639	0.477	-1.805	-2.236	0.010
4	B	211	LYS	1	0.838	0.910	3.370	-39.190	-38.620	0.006	-0.111	-0.464	0.000
5	B	212	LYS	1	0.803	0.902	1.775	-145.897	-156.638	30.269	-11.662	-7.865	0.142
6	B	213	ILE	0	0.042	0.027	7.200	-3.923	-3.923	0.000	0.000	0.000	0.000
7	B	214	THR	0	-0.027	-0.034	7.064	-3.296	-3.296	0.000	0.000	0.000	0.000
8	B	215	SER	0	-0.047	-0.025	9.379	-2.256	-2.256	0.000	0.000	0.000	0.000
9	B	216	MET	0	-0.087	0.021	11.589	-0.314	-0.314	0.000	0.000	0.000	0.000
10	B	217	ASN	0	0.008	0.012	14.002	-1.761	-1.761	0.000	0.000	0.000	0.000
11	B	218	ARG	1	0.803	0.881	17.777	-12.908	-12.908	0.000	0.000	0.000	0.000
12	B	219	GLY	0	0.058	0.029	20.496	-0.247	-0.247	0.000	0.000	0.000	0.000
13	B	220	ASP	-1	-0.830	-0.894	14.889	22.504	22.504	0.000	0.000	0.000	0.000
14	B	221	PHE	0	0.071	0.022	15.960	0.047	0.047	0.000	0.000	0.000	0.000
15	B	222	LYS	1	0.783	0.865	9.036	-24.864	-24.864	0.000	0.000	0.000	0.000
16	B	223	GLN	0	0.081	0.055	11.443	-1.687	-1.687	0.000	0.000	0.000	0.000
17	B	224	ILE	0	-0.044	-0.018	7.278	3.386	3.386	0.000	0.000	0.000	0.000
18	B	225	THR	0	0.014	-0.001	9.538	-2.184	-2.184	0.000	0.000	0.000	0.000
19	B	226	LEU	0	0.025	0.015	5.542	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	227	ALA	0	-0.002	-0.008	9.650	-0.386	-0.386	0.000	0.000	0.000	0.000
21	B	228	THR	0	0.036	0.007	8.385	-0.138	-0.138	0.000	0.000	0.000	0.000
22	B	229	GLY	0	0.026	0.016	11.555	-0.109	-0.109	0.000	0.000	0.000	0.000
23	B	230	ALA	0	0.017	0.003	14.859	0.110	0.110	0.000	0.000	0.000	0.000
24	B	231	GLY	0	-0.009	-0.008	11.006	0.165	0.165	0.000	0.000	0.000	0.000
25	B	232	LYS	1	0.777	0.853	10.699	-17.965	-17.965	0.000	0.000	0.000	0.000
26	B	233	THR	0	0.009	-0.005	11.661	-0.203	-0.203	0.000	0.000	0.000	0.000
27	B	234	THR	0	-0.016	-0.025	13.642	-0.785	-0.785	0.000	0.000	0.000	0.000
28	B	235	GLU	-1	-0.766	-0.879	10.487	18.985	18.985	0.000	0.000	0.000	0.000
29	B	236	LEU	0	-0.012	0.014	6.315	1.342	1.342	0.000	0.000	0.000	0.000
30	B	237	PRO	0	0.042	0.011	8.980	0.868	0.868	0.000	0.000	0.000	0.000
31	B	238	LYS	1	0.873	0.932	11.049	-20.692	-20.692	0.000	0.000	0.000	0.000
32	B	239	ALA	0	0.002	-0.005	6.124	-0.638	-0.638	0.000	0.000	0.000	0.000
33	B	240	VAL	0	0.020	0.008	7.897	-0.083	-0.083	0.000	0.000	0.000	0.000
34	B	241	ILE	0	-0.005	-0.003	9.127	-0.920	-0.920	0.000	0.000	0.000	0.000
35	B	242	GLU	-1	-0.848	-0.895	10.080	17.646	17.646	0.000	0.000	0.000	0.000
36	B	243	GLU	-1	-0.823	-0.884	5.045	31.815	31.843	-0.001	0.000	-0.026	0.000
37	B	244	ILE	0	-0.021	0.009	9.760	-1.159	-1.159	0.000	0.000	0.000	0.000
38	B	245	GLY	0	0.018	0.012	12.583	-1.383	-1.383	0.000	0.000	0.000	0.000
39	B	246	ARG	1	0.813	0.843	14.645	-16.041	-16.041	0.000	0.000	0.000	0.000
40	B	247	HIS	0	-0.009	0.014	17.402	-0.257	-0.257	0.000	0.000	0.000	0.000
41	B	248	LYS	1	0.833	0.924	16.055	-16.440	-16.440	0.000	0.000	0.000	0.000
42	B	249	ARG	1	0.906	0.960	17.837	-11.632	-11.632	0.000	0.000	0.000	0.000
43	B	250	VAL	0	-0.032	-0.015	14.665	0.549	0.549	0.000	0.000	0.000	0.000
44	B	251	LEU	0	0.002	0.014	17.882	-0.667	-0.667	0.000	0.000	0.000	0.000
45	B	252	VAL	0	-0.023	-0.013	16.157	1.020	1.020	0.000	0.000	0.000	0.000
46	B	253	LEU	0	-0.003	0.014	18.858	-0.853	-0.853	0.000	0.000	0.000	0.000
47	B	254	ILE	0	0.024	0.002	19.362	0.625	0.625	0.000	0.000	0.000	0.000
48	B	255	PRO	0	0.010	-0.001	21.696	-0.660	-0.660	0.000	0.000	0.000	0.000
49	B	256	LEU	0	0.029	0.018	24.892	-0.536	-0.536	0.000	0.000	0.000	0.000
50	B	257	ARG	1	0.987	0.981	26.100	-9.166	-9.166	0.000	0.000	0.000	0.000
51	B	258	ALA	0	0.049	0.029	27.596	0.163	0.163	0.000	0.000	0.000	0.000
52	B	259	ALA	0	0.019	0.017	23.033	0.100	0.100	0.000	0.000	0.000	0.000
53	B	260	ALA	0	0.038	0.013	22.950	0.365	0.365	0.000	0.000	0.000	0.000
54	B	261	GLU	-1	-0.931	-0.977	23.901	10.223	10.223	0.000	0.000	0.000	0.000
55	B	262	SER	0	-0.017	-0.004	24.564	0.071	0.071	0.000	0.000	0.000	0.000
56	B	263	VAL	0	0.032	0.015	18.985	0.139	0.139	0.000	0.000	0.000	0.000
57	B	264	TYR	0	0.007	0.001	21.101	0.123	0.123	0.000	0.000	0.000	0.000
58	B	265	GLN	0	0.013	0.011	22.977	0.018	0.018	0.000	0.000	0.000	0.000
59	B	266	TYR	0	-0.002	-0.017	16.326	-0.250	-0.250	0.000	0.000	0.000	0.000
60	B	267	MET	0	-0.037	-0.001	14.929	0.179	0.179	0.000	0.000	0.000	0.000
61	B	268	ARG	1	0.839	0.919	20.034	-10.550	-10.550	0.000	0.000	0.000	0.000
62	B	269	LEU	0	-0.015	0.001	22.755	-0.338	-0.338	0.000	0.000	0.000	0.000
63	B	270	LYS	1	0.833	0.934	14.596	-17.115	-17.115	0.000	0.000	0.000	0.000
64	B	271	HIS	0	-0.036	-0.031	14.610	0.909	0.909	0.000	0.000	0.000	0.000
65	B	272	PRO	0	0.059	0.028	19.155	0.027	0.027	0.000	0.000	0.000	0.000
66	B	273	SER	0	-0.007	0.007	18.799	-0.158	-0.158	0.000	0.000	0.000	0.000
67	B	274	ILE	0	-0.025	-0.006	15.016	0.309	0.309	0.000	0.000	0.000	0.000
68	B	275	SER	0	0.013	0.029	19.320	-0.480	-0.480	0.000	0.000	0.000	0.000
69	B	276	PHE	0	0.061	0.024	17.072	0.695	0.695	0.000	0.000	0.000	0.000
70	B	277	ASN	0	-0.064	-0.050	21.895	-0.456	-0.456	0.000	0.000	0.000	0.000
71	B	278	LEU	0	0.021	0.028	23.461	0.476	0.476	0.000	0.000	0.000	0.000
72	B	279	ARG	1	0.767	0.860	26.061	-11.246	-11.246	0.000	0.000	0.000	0.000
73	B	280	ILE	0	0.013	-0.005	27.787	0.261	0.261	0.000	0.000	0.000	0.000
74	B	281	GLY	0	-0.001	0.003	30.263	-0.208	-0.208	0.000	0.000	0.000	0.000
75	B	282	ASP	-1	-0.868	-0.921	33.628	8.679	8.679	0.000	0.000	0.000	0.000
76	B	283	MET	0	-0.021	-0.016	33.478	0.304	0.304	0.000	0.000	0.000	0.000
77	B	284	LYS	1	0.882	0.942	30.330	-9.910	-9.910	0.000	0.000	0.000	0.000
78	B	285	GLU	-1	-0.788	-0.878	32.597	8.848	8.848	0.000	0.000	0.000	0.000
79	B	286	GLY	0	-0.010	-0.011	33.061	0.009	0.009	0.000	0.000	0.000	0.000
80	B	287	ASP	-1	-0.793	-0.859	27.930	10.773	10.773	0.000	0.000	0.000	0.000
81	B	288	MET	0	0.009	0.003	27.120	0.531	0.531	0.000	0.000	0.000	0.000
82	B	289	ALA	0	-0.053	-0.016	25.793	0.102	0.102	0.000	0.000	0.000	0.000
83	B	290	THR	0	0.033	0.001	22.574	0.341	0.341	0.000	0.000	0.000	0.000
84	B	291	GLY	0	0.022	0.019	19.966	0.406	0.406	0.000	0.000	0.000	0.000
85	B	292	ILE	0	-0.005	0.004	14.196	0.239	0.239	0.000	0.000	0.000	0.000
86	B	293	THR	0	-0.027	-0.007	18.610	-0.842	-0.842	0.000	0.000	0.000	0.000
87	B	294	TYR	0	0.018	-0.009	16.427	0.368	0.368	0.000	0.000	0.000	0.000
88	B	295	ALA	0	0.020	-0.002	21.914	-0.722	-0.722	0.000	0.000	0.000	0.000
89	B	296	SER	0	-0.011	0.013	23.929	0.243	0.243	0.000	0.000	0.000	0.000
90	B	297	TYR	0	0.042	-0.004	20.671	-0.306	-0.306	0.000	0.000	0.000	0.000
91	B	298	GLY	0	0.069	0.017	26.743	-0.206	-0.206	0.000	0.000	0.000	0.000
92	B	299	TYR	0	-0.071	-0.024	28.519	-0.350	-0.350	0.000	0.000	0.000	0.000
93	B	300	PHE	0	0.067	0.002	25.433	-0.203	-0.203	0.000	0.000	0.000	0.000
94	B	301	CYS	0	-0.056	0.012	30.039	-0.031	-0.031	0.000	0.000	0.000	0.000
95	B	302	GLN	0	-0.059	-0.029	32.647	-0.524	-0.524	0.000	0.000	0.000	0.000
96	B	303	MET	0	-0.050	-0.014	29.605	-0.147	-0.147	0.000	0.000	0.000	0.000
97	B	304	PRO	0	0.037	0.036	34.355	0.136	0.136	0.000	0.000	0.000	0.000
98	B	305	GLN	0	0.042	-0.017	30.944	0.142	0.142	0.000	0.000	0.000	0.000
99	B	306	PRO	0	-0.024	-0.009	33.100	0.292	0.292	0.000	0.000	0.000	0.000
100	B	307	LYS	1	0.851	0.895	33.424	-8.469	-8.469	0.000	0.000	0.000	0.000
101	B	308	LEU	0	-0.005	0.005	28.485	0.272	0.272	0.000	0.000	0.000	0.000
102	B	309	ARG	1	0.861	0.917	28.888	-10.571	-10.571	0.000	0.000	0.000	0.000
103	B	310	ALA	0	-0.028	-0.019	28.471	0.345	0.345	0.000	0.000	0.000	0.000
104	B	311	ALA	0	-0.013	-0.005	28.417	0.162	0.162	0.000	0.000	0.000	0.000
105	B	312	MET	0	-0.039	-0.010	24.208	0.520	0.520	0.000	0.000	0.000	0.000
106	B	313	VAL	0	-0.044	-0.022	23.653	0.587	0.587	0.000	0.000	0.000	0.000
107	B	314	GLU	-1	-0.864	-0.925	24.408	11.610	11.610	0.000	0.000	0.000	0.000
108	B	315	TYR	0	-0.051	-0.037	20.318	-0.155	-0.155	0.000	0.000	0.000	0.000
109	B	316	SER	0	-0.043	-0.019	16.712	0.168	0.168	0.000	0.000	0.000	0.000
110	B	317	TYR	0	-0.044	-0.056	12.100	0.210	0.210	0.000	0.000	0.000	0.000
111	B	318	ILE	0	0.033	0.026	16.474	-0.660	-0.660	0.000	0.000	0.000	0.000
112	B	319	PHE	0	-0.004	-0.014	11.145	0.882	0.882	0.000	0.000	0.000	0.000
113	B	320	LEU	0	0.002	-0.002	16.575	-1.224	-1.224	0.000	0.000	0.000	0.000
114	B	321	ASP	-1	-0.703	-0.841	16.266	19.296	19.296	0.000	0.000	0.000	0.000
115	B	322	GLU	-1	-0.864	-0.920	17.399	14.429	14.429	0.000	0.000	0.000	0.000
116	B	323	TYR	0	0.031	0.007	15.348	-1.142	-1.142	0.000	0.000	0.000	0.000
117	B	324	HIS	0	0.007	0.012	19.461	-0.910	-0.910	0.000	0.000	0.000	0.000
118	B	325	CYS	0	-0.077	-0.024	22.039	-0.567	-0.567	0.000	0.000	0.000	0.000
119	B	326	ALA	0	0.023	0.019	24.897	-0.574	-0.574	0.000	0.000	0.000	0.000
120	B	327	THR	0	-0.006	-0.020	26.822	-0.292	-0.292	0.000	0.000	0.000	0.000
121	B	328	PRO	0	0.055	0.022	29.273	0.260	0.260	0.000	0.000	0.000	0.000
122	B	329	GLU	-1	-0.819	-0.897	29.464	10.087	10.087	0.000	0.000	0.000	0.000
123	B	330	GLN	0	-0.036	-0.022	22.530	-0.142	-0.142	0.000	0.000	0.000	0.000
124	B	331	LEU	0	0.020	0.012	26.300	0.358	0.358	0.000	0.000	0.000	0.000
125	B	332	ALA	0	0.011	0.012	28.072	0.031	0.031	0.000	0.000	0.000	0.000
126	B	333	ILE	0	-0.034	-0.020	25.566	0.106	0.106	0.000	0.000	0.000	0.000
127	B	334	ILE	0	-0.009	-0.010	22.554	0.196	0.196	0.000	0.000	0.000	0.000
128	B	335	GLY	0	0.069	0.044	25.015	0.232	0.232	0.000	0.000	0.000	0.000
129	B	336	LYS	1	0.807	0.890	27.778	-9.759	-9.759	0.000	0.000	0.000	0.000
130	B	337	ILE	0	-0.009	-0.016	22.652	-0.132	-0.132	0.000	0.000	0.000	0.000
131	B	338	HIS	0	-0.037	-0.010	23.585	-0.158	-0.158	0.000	0.000	0.000	0.000
132	B	339	ARG	1	0.907	0.950	25.701	-9.773	-9.773	0.000	0.000	0.000	0.000
133	B	340	PHE	0	-0.040	-0.005	25.798	-0.393	-0.393	0.000	0.000	0.000	0.000
134	B	341	SER	0	0.080	0.033	22.725	0.333	0.333	0.000	0.000	0.000	0.000
135	B	342	GLU	-1	-0.780	-0.877	22.902	12.420	12.420	0.000	0.000	0.000	0.000
136	B	343	SER	0	-0.064	-0.041	24.392	0.051	0.051	0.000	0.000	0.000	0.000
137	B	344	ILE	0	-0.012	0.009	21.441	-0.035	-0.035	0.000	0.000	0.000	0.000
138	B	345	ARG	1	0.838	0.911	15.106	-18.145	-18.145	0.000	0.000	0.000	0.000
139	B	346	VAL	0	0.005	0.010	17.230	-0.142	-0.142	0.000	0.000	0.000	0.000
140	B	347	VAL	0	0.003	-0.009	11.453	1.439	1.439	0.000	0.000	0.000	0.000
141	B	348	ALA	0	0.030	0.040	14.353	-0.657	-0.657	0.000	0.000	0.000	0.000
142	B	349	MET	0	-0.078	-0.027	12.428	2.686	2.686	0.000	0.000	0.000	0.000
143	B	350	THR	0	0.012	0.003	13.501	-2.001	-2.001	0.000	0.000	0.000	0.000
144	B	351	ALA	0	-0.018	-0.014	13.394	1.783	1.783	0.000	0.000	0.000	0.000
145	B	352	THR	0	0.000	0.014	15.218	-0.335	-0.335	0.000	0.000	0.000	0.000
146	B	404	PHE	0	0.028	0.004	33.391	-0.072	-0.072	0.000	0.000	0.000	0.000
147	B	405	VAL	0	0.047	0.030	38.326	-0.038	-0.038	0.000	0.000	0.000	0.000
148	B	406	PRO	0	-0.020	0.006	39.234	0.171	0.171	0.000	0.000	0.000	0.000
149	B	407	THR	0	0.030	-0.002	40.291	0.050	0.050	0.000	0.000	0.000	0.000
150	B	408	ARG	1	1.001	1.010	42.890	-6.988	-6.988	0.000	0.000	0.000	0.000
151	B	468	ASP	-1	-0.780	-0.885	35.446	8.987	8.987	0.000	0.000	0.000	0.000
152	B	469	THR	0	-0.024	-0.040	38.064	-0.137	-0.137	0.000	0.000	0.000	0.000
153	B	470	GLY	0	0.006	0.020	36.621	-0.113	-0.113	0.000	0.000	0.000	0.000
154	B	471	LEU	0	0.003	0.002	37.286	0.092	0.092	0.000	0.000	0.000	0.000
155	B	472	LYS	1	0.776	0.889	31.508	-9.941	-9.941	0.000	0.000	0.000	0.000
156	B	473	CYS	0	-0.039	-0.010	37.399	-0.293	-0.293	0.000	0.000	0.000	0.000
157	B	474	GLU	-1	-0.836	-0.918	32.661	10.094	10.094	0.000	0.000	0.000	0.000
158	B	475	LYS	1	0.858	0.925	37.014	-8.154	-8.154	0.000	0.000	0.000	0.000
159	B	476	ARG	1	0.899	0.932	35.065	-8.690	-8.690	0.000	0.000	0.000	0.000
160	B	477	VAL	0	0.028	0.004	37.579	-0.156	-0.156	0.000	0.000	0.000	0.000
161	B	478	ARG	1	0.761	0.874	40.203	-6.649	-6.649	0.000	0.000	0.000	0.000
162	B	479	VAL	0	0.005	-0.012	40.649	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	480	SER	0	-0.049	-0.025	43.654	-0.005	-0.005	0.000	0.000	0.000	0.000
164	B	481	SER	0	0.020	0.001	46.879	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	482	LYS	1	0.754	0.890	49.059	-5.874	-5.874	0.000	0.000	0.000	0.000
166	B	483	ILE	0	-0.004	0.018	50.894	0.145	0.145	0.000	0.000	0.000	0.000
167	B	484	PRO	0	0.051	0.030	49.545	-0.104	-0.104	0.000	0.000	0.000	0.000
168	B	485	PHE	0	-0.033	-0.013	46.630	0.071	0.071	0.000	0.000	0.000	0.000
169	B	486	ILE	0	-0.015	0.000	42.955	0.205	0.205	0.000	0.000	0.000	0.000
170	B	487	VAL	0	0.029	0.020	44.738	-0.143	-0.143	0.000	0.000	0.000	0.000
171	B	488	THR	0	-0.016	-0.020	41.254	0.136	0.136	0.000	0.000	0.000	0.000
172	B	489	GLY	0	0.064	0.019	42.294	-0.226	-0.226	0.000	0.000	0.000	0.000
173	B	490	LEU	0	-0.070	-0.029	40.439	0.241	0.241	0.000	0.000	0.000	0.000
174	B	491	LYS	1	0.874	0.916	40.817	-7.469	-7.469	0.000	0.000	0.000	0.000
175	B	492	ARG	1	0.935	0.950	40.146	-6.985	-6.985	0.000	0.000	0.000	0.000
176	B	493	MET	0	-0.046	-0.009	34.173	-0.063	-0.063	0.000	0.000	0.000	0.000
177	B	494	ALA	0	0.076	0.032	35.461	-0.072	-0.072	0.000	0.000	0.000	0.000
178	B	495	VAL	0	-0.041	-0.015	32.602	0.155	0.155	0.000	0.000	0.000	0.000
179	B	496	THR	0	0.038	-0.017	28.338	0.148	0.148	0.000	0.000	0.000	0.000
180	B	497	VAL	0	0.004	0.010	24.373	-0.141	-0.141	0.000	0.000	0.000	0.000
181	B	498	GLY	0	0.009	-0.025	25.391	0.009	0.009	0.000	0.000	0.000	0.000
182	B	499	GLU	-1	-0.782	-0.848	26.141	10.616	10.616	0.000	0.000	0.000	0.000
183	B	500	GLN	0	-0.015	-0.017	28.179	-0.257	-0.257	0.000	0.000	0.000	0.000
184	B	501	ALA	0	-0.043	-0.016	25.158	-0.171	-0.171	0.000	0.000	0.000	0.000
185	B	502	GLN	0	0.005	0.003	23.948	-0.338	-0.338	0.000	0.000	0.000	0.000
186	B	503	ARG	1	0.759	0.866	27.714	-9.325	-9.325	0.000	0.000	0.000	0.000
187	B	504	ARG	1	0.902	0.953	26.905	-11.266	-11.266	0.000	0.000	0.000	0.000
188	B	505	GLY	0	-0.009	0.010	27.463	-0.109	-0.109	0.000	0.000	0.000	0.000
189	B	517	ARG	1	0.817	0.911	33.477	-9.085	-9.085	0.000	0.000	0.000	0.000
190	B	518	SER	0	-0.050	-0.058	39.645	0.005	0.005	0.000	0.000	0.000	0.000
191	B	519	GLN	0	0.007	-0.020	38.316	0.207	0.207	0.000	0.000	0.000	0.000
192	B	520	GLU	-1	-0.836	-0.867	36.713	8.155	8.155	0.000	0.000	0.000	0.000
193	B	521	THR	0	0.000	-0.004	33.433	0.175	0.175	0.000	0.000	0.000	0.000
194	B	522	ALA	0	-0.020	-0.006	29.862	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	523	THR	0	-0.002	0.011	29.350	0.366	0.366	0.000	0.000	0.000	0.000
196	B	524	GLY	0	0.031	0.000	25.664	0.191	0.191	0.000	0.000	0.000	0.000
197	B	525	SER	0	0.003	0.009	24.433	0.507	0.507	0.000	0.000	0.000	0.000
198	B	526	LYS	1	0.814	0.909	26.371	-11.124	-11.124	0.000	0.000	0.000	0.000
199	B	527	ASP	-1	-0.792	-0.882	28.563	9.745	9.745	0.000	0.000	0.000	0.000
200	B	528	TYR	0	-0.018	-0.034	27.565	-0.089	-0.089	0.000	0.000	0.000	0.000
201	B	529	HIS	0	0.038	0.015	30.948	0.017	0.017	0.000	0.000	0.000	0.000
202	B	530	TYR	0	-0.016	-0.027	33.754	-0.168	-0.168	0.000	0.000	0.000	0.000
203	B	531	ASP	-1	-0.800	-0.911	31.724	9.728	9.728	0.000	0.000	0.000	0.000
204	B	532	LEU	0	-0.006	-0.008	30.571	-0.005	-0.005	0.000	0.000	0.000	0.000
205	B	533	LEU	0	-0.003	0.004	33.197	-0.099	-0.099	0.000	0.000	0.000	0.000
206	B	534	GLN	0	-0.013	-0.011	35.878	-0.244	-0.244	0.000	0.000	0.000	0.000
207	B	535	ALA	0	-0.024	-0.014	32.472	-0.090	-0.090	0.000	0.000	0.000	0.000
208	B	536	GLN	0	0.041	0.039	34.458	-0.193	-0.193	0.000	0.000	0.000	0.000
209	B	537	ARG	1	0.956	0.976	37.022	-7.939	-7.939	0.000	0.000	0.000	0.000
210	B	538	TYR	0	-0.093	-0.077	33.704	-0.196	-0.196	0.000	0.000	0.000	0.000
211	B	539	GLY	0	0.000	-0.008	35.623	0.229	0.229	0.000	0.000	0.000	0.000
212	B	540	ILE	0	0.013	0.015	37.035	-0.083	-0.083	0.000	0.000	0.000	0.000
213	B	541	GLU	-1	-0.829	-0.889	40.014	7.311	7.311	0.000	0.000	0.000	0.000
214	B	542	ASP	-1	-0.826	-0.899	36.441	8.880	8.880	0.000	0.000	0.000	0.000
215	B	543	GLY	0	0.039	0.033	39.273	0.043	0.043	0.000	0.000	0.000	0.000
216	B	544	ILE	0	-0.108	-0.060	33.901	0.148	0.148	0.000	0.000	0.000	0.000
217	B	545	ASN	0	0.056	0.022	36.434	0.205	0.205	0.000	0.000	0.000	0.000
218	B	546	VAL	0	0.028	0.024	32.080	0.308	0.308	0.000	0.000	0.000	0.000
219	B	547	THR	0	0.004	-0.009	32.145	0.383	0.383	0.000	0.000	0.000	0.000
220	B	548	LYS	1	0.837	0.907	32.182	-9.201	-9.201	0.000	0.000	0.000	0.000
221	B	549	SER	0	-0.055	-0.035	30.543	0.230	0.230	0.000	0.000	0.000	0.000
222	B	550	PHE	0	0.002	-0.001	26.088	0.471	0.471	0.000	0.000	0.000	0.000
223	B	551	ARG	1	0.799	0.871	27.322	-9.544	-9.544	0.000	0.000	0.000	0.000
224	B	552	GLU	-1	-0.784	-0.874	27.689	10.285	10.285	0.000	0.000	0.000	0.000
225	B	553	MET	0	-0.034	0.001	23.239	0.741	0.741	0.000	0.000	0.000	0.000
226	B	554	ASN	0	-0.039	-0.050	23.284	1.336	1.336	0.000	0.000	0.000	0.000
227	B	555	TYR	0	-0.018	-0.016	23.303	0.263	0.263	0.000	0.000	0.000	0.000
228	B	556	ASP	-1	-0.840	-0.886	21.940	13.862	13.862	0.000	0.000	0.000	0.000
229	B	557	TRP	0	-0.084	-0.071	18.935	0.850	0.850	0.000	0.000	0.000	0.000
230	B	558	SER	0	-0.031	-0.009	18.489	0.881	0.881	0.000	0.000	0.000	0.000
231	B	559	LEU	0	-0.060	-0.028	17.572	0.639	0.639	0.000	0.000	0.000	0.000
232	B	560	TYR	0	-0.074	-0.065	20.201	0.121	0.121	0.000	0.000	0.000	0.000
233	B	561	GLU	-1	-0.862	-0.924	23.242	12.581	12.581	0.000	0.000	0.000	0.000
234	B	562	GLU	-1	-0.842	-0.886	25.360	11.068	11.068	0.000	0.000	0.000	0.000
235	B	563	ASP	-1	-0.831	-0.896	28.652	9.095	9.095	0.000	0.000	0.000	0.000
236	B	564	SER	0	0.004	-0.042	30.746	-0.167	-0.167	0.000	0.000	0.000	0.000
237	B	565	LEU	0	-0.041	0.018	33.027	-0.181	-0.181	0.000	0.000	0.000	0.000
238	B	566	LEU	0	0.017	0.007	35.083	-0.210	-0.210	0.000	0.000	0.000	0.000
239	B	567	ILE	0	0.000	-0.012	31.270	-0.152	-0.152	0.000	0.000	0.000	0.000
240	B	568	THR	0	0.000	-0.014	34.689	-0.117	-0.117	0.000	0.000	0.000	0.000
241	B	569	GLN	0	-0.020	-0.018	37.183	-0.097	-0.097	0.000	0.000	0.000	0.000
242	B	570	LEU	0	0.022	0.000	36.040	-0.176	-0.176	0.000	0.000	0.000	0.000
243	B	571	GLU	-1	-0.813	-0.884	34.957	9.228	9.228	0.000	0.000	0.000	0.000
244	B	572	ILE	0	-0.038	-0.016	37.968	-0.120	-0.120	0.000	0.000	0.000	0.000
245	B	573	LEU	0	0.014	0.009	41.589	-0.163	-0.163	0.000	0.000	0.000	0.000
246	B	574	ASN	0	0.014	0.018	37.005	0.168	0.168	0.000	0.000	0.000	0.000
247	B	575	ASN	0	0.003	-0.001	39.635	0.085	0.085	0.000	0.000	0.000	0.000
248	B	576	LEU	0	0.015	0.026	42.050	-0.097	-0.097	0.000	0.000	0.000	0.000
249	B	577	LEU	0	-0.034	-0.002	40.603	-0.101	-0.101	0.000	0.000	0.000	0.000
250	B	578	ILE	0	-0.061	-0.027	40.023	-0.035	-0.035	0.000	0.000	0.000	0.000
251	B	579	SER	0	-0.046	-0.024	44.018	-0.051	-0.051	0.000	0.000	0.000	0.000
252	B	580	GLU	-1	-0.893	-0.939	46.745	6.144	6.144	0.000	0.000	0.000	0.000
253	B	581	ASP	-1	-0.951	-0.969	47.763	6.874	6.874	0.000	0.000	0.000	0.000
254	B	582	LEU	0	-0.001	0.003	45.872	-0.127	-0.127	0.000	0.000	0.000	0.000
255	B	583	PRO	0	0.050	0.022	48.863	-0.031	-0.031	0.000	0.000	0.000	0.000
256	B	584	ALA	0	0.021	-0.004	51.486	0.059	0.059	0.000	0.000	0.000	0.000
257	B	585	ALA	0	-0.005	0.004	52.211	0.046	0.046	0.000	0.000	0.000	0.000
258	B	586	VAL	0	0.083	0.039	49.394	0.034	0.034	0.000	0.000	0.000	0.000
259	B	587	LYS	1	0.859	0.910	45.538	-7.027	-7.027	0.000	0.000	0.000	0.000
260	B	588	ASN	0	-0.031	-0.023	47.897	0.128	0.128	0.000	0.000	0.000	0.000
261	B	589	ILE	0	0.017	0.021	49.942	0.042	0.042	0.000	0.000	0.000	0.000
262	B	590	MET	0	0.000	0.008	44.296	0.042	0.042	0.000	0.000	0.000	0.000
263	B	591	ALA	0	-0.059	-0.017	45.056	0.181	0.181	0.000	0.000	0.000	0.000
264	B	592	ARG	1	0.808	0.887	46.066	-6.358	-6.358	0.000	0.000	0.000	0.000
265	B	593	THR	0	-0.044	-0.006	47.377	-0.032	-0.032	0.000	0.000	0.000	0.000
266	B	594	ASP	-1	-0.813	-0.880	46.508	6.585	6.585	0.000	0.000	0.000	0.000
267	B	595	HIS	0	0.016	0.011	46.704	0.146	0.146	0.000	0.000	0.000	0.000
268	B	596	PRO	0	-0.003	-0.001	43.687	0.169	0.169	0.000	0.000	0.000	0.000
269	B	597	GLU	-1	-0.736	-0.800	41.729	7.978	7.978	0.000	0.000	0.000	0.000
270	B	598	PRO	0	0.030	0.000	42.631	-0.060	-0.060	0.000	0.000	0.000	0.000
271	B	599	ILE	0	-0.011	0.000	40.682	-0.126	-0.126	0.000	0.000	0.000	0.000
272	B	600	GLN	0	-0.044	-0.028	43.575	-0.039	-0.039	0.000	0.000	0.000	0.000
273	B	601	LEU	0	-0.021	-0.014	46.544	-0.131	-0.131	0.000	0.000	0.000	0.000
274	B	602	ALA	0	0.014	0.001	45.123	-0.110	-0.110	0.000	0.000	0.000	0.000
275	B	603	TYR	0	-0.010	-0.020	41.003	-0.125	-0.125	0.000	0.000	0.000	0.000
276	B	604	ASN	0	0.044	0.004	47.333	-0.063	-0.063	0.000	0.000	0.000	0.000
277	B	605	SER	0	-0.055	-0.028	49.867	-0.145	-0.145	0.000	0.000	0.000	0.000
278	B	606	TYR	0	-0.012	0.002	46.809	-0.124	-0.124	0.000	0.000	0.000	0.000
279	B	607	GLU	-1	-0.776	-0.887	52.362	5.780	5.780	0.000	0.000	0.000	0.000
280	B	608	VAL	0	-0.041	-0.016	54.668	-0.141	-0.141	0.000	0.000	0.000	0.000
281	B	609	GLN	0	-0.014	-0.011	55.619	0.145	0.145	0.000	0.000	0.000	0.000
282	B	610	VAL	0	-0.044	-0.020	57.737	0.002	0.002	0.000	0.000	0.000	0.000
283	B	611	PRO	0	0.015	0.009	53.891	0.013	0.013	0.000	0.000	0.000	0.000
284	B	612	VAL	0	0.013	0.005	55.548	-0.131	-0.131	0.000	0.000	0.000	0.000
285	B	613	LEU	0	-0.059	-0.024	55.703	0.103	0.103	0.000	0.000	0.000	0.000
286	B	614	PHE	0	0.083	0.025	54.954	-0.129	-0.129	0.000	0.000	0.000	0.000
287	B	615	PRO	0	-0.032	-0.001	56.828	0.041	0.041	0.000	0.000	0.000	0.000
288	B	616	LYS	1	0.851	0.917	53.735	-5.741	-5.741	0.000	0.000	0.000	0.000
289	B	617	ILE	0	0.058	0.051	54.183	-0.127	-0.127	0.000	0.000	0.000	0.000
290	B	618	ARG	1	0.894	0.937	54.614	-5.470	-5.470	0.000	0.000	0.000	0.000
291	B	619	ASN	0	-0.091	-0.063	54.755	-0.025	-0.025	0.000	0.000	0.000	0.000
292	B	620	GLY	0	0.020	0.014	55.455	-0.015	-0.015	0.000	0.000	0.000	0.000
293	B	621	GLU	-1	-0.861	-0.910	56.236	5.210	5.210	0.000	0.000	0.000	0.000
294	B	622	VAL	0	0.041	0.018	58.605	0.099	0.099	0.000	0.000	0.000	0.000
295	B	623	THR	0	-0.055	-0.032	58.840	-0.089	-0.089	0.000	0.000	0.000	0.000
296	B	624	ASP	-1	-0.877	-0.933	60.926	5.041	5.041	0.000	0.000	0.000	0.000
297	B	625	THR	0	-0.111	-0.065	58.466	0.023	0.023	0.000	0.000	0.000	0.000
298	B	626	TYR	0	0.074	0.025	57.355	0.042	0.042	0.000	0.000	0.000	0.000
299	B	627	GLU	-1	-0.843	-0.906	50.964	6.353	6.353	0.000	0.000	0.000	0.000
300	B	628	ASN	0	-0.056	-0.024	54.605	-0.026	-0.026	0.000	0.000	0.000	0.000
301	B	629	TYR	0	-0.033	-0.037	48.797	0.033	0.033	0.000	0.000	0.000	0.000
302	B	630	SER	0	-0.016	-0.040	51.014	-0.095	-0.095	0.000	0.000	0.000	0.000
303	B	631	PHE	0	-0.031	-0.037	51.550	0.081	0.081	0.000	0.000	0.000	0.000
304	B	632	LEU	0	0.018	0.016	50.693	-0.023	-0.023	0.000	0.000	0.000	0.000
305	B	633	ASN	0	-0.066	-0.041	54.526	-0.008	-0.008	0.000	0.000	0.000	0.000
306	B	634	ALA	0	0.036	0.043	56.353	-0.072	-0.072	0.000	0.000	0.000	0.000
307	B	635	ARG	1	0.752	0.857	58.465	-5.372	-5.372	0.000	0.000	0.000	0.000
308	B	636	LYS	1	0.913	0.956	60.239	-5.069	-5.069	0.000	0.000	0.000	0.000
309	B	637	LEU	0	0.025	0.025	58.690	-0.044	-0.044	0.000	0.000	0.000	0.000
310	B	638	GLY	0	0.006	0.015	61.340	-0.038	-0.038	0.000	0.000	0.000	0.000
311	B	639	GLU	-1	-0.896	-0.943	64.674	4.902	4.902	0.000	0.000	0.000	0.000
312	B	640	ASP	-1	-0.864	-0.925	62.601	5.282	5.282	0.000	0.000	0.000	0.000
313	B	641	VAL	0	0.017	0.016	58.142	0.079	0.079	0.000	0.000	0.000	0.000
314	B	642	PRO	0	-0.008	0.010	56.448	-0.005	-0.005	0.000	0.000	0.000	0.000
315	B	643	VAL	0	0.041	0.006	55.482	0.080	0.080	0.000	0.000	0.000	0.000
316	B	644	TYR	0	-0.052	-0.032	51.723	0.049	0.049	0.000	0.000	0.000	0.000
317	B	645	ILE	0	0.035	0.015	47.891	0.027	0.027	0.000	0.000	0.000	0.000
318	B	646	TYR	0	-0.030	-0.043	42.446	0.221	0.221	0.000	0.000	0.000	0.000
319	B	647	ALA	0	0.026	0.019	47.864	-0.130	-0.130	0.000	0.000	0.000	0.000
320	B	648	THR	0	-0.024	-0.027	46.290	0.238	0.238	0.000	0.000	0.000	0.000
321	B	649	GLU	-1	-0.814	-0.901	45.637	6.934	6.934	0.000	0.000	0.000	0.000
322	B	650	ASP	-1	-0.908	-0.961	48.562	6.397	6.397	0.000	0.000	0.000	0.000
323	B	651	GLU	-1	-0.798	-0.887	50.505	6.295	6.295	0.000	0.000	0.000	0.000
324	B	652	ASP	-1	-0.761	-0.861	50.944	6.231	6.231	0.000	0.000	0.000	0.000
325	B	653	LEU	0	-0.021	-0.008	52.520	-0.100	-0.100	0.000	0.000	0.000	0.000
326	B	654	ALA	0	-0.002	-0.007	54.321	-0.122	-0.122	0.000	0.000	0.000	0.000
327	B	655	VAL	0	-0.009	0.005	56.413	-0.131	-0.131	0.000	0.000	0.000	0.000
328	B	656	ASP	-1	-0.900	-0.946	56.184	5.706	5.706	0.000	0.000	0.000	0.000
329	B	657	LEU	0	-0.088	-0.054	56.925	-0.103	-0.103	0.000	0.000	0.000	0.000
330	B	658	LEU	0	-0.066	-0.025	60.035	-0.101	-0.101	0.000	0.000	0.000	0.000
331	B	659	GLY	0	-0.047	-0.012	61.998	-0.096	-0.096	0.000	0.000	0.000	0.000
332	B	660	LEU	0	-0.076	-0.028	61.098	-0.078	-0.078	0.000	0.000	0.000	0.000
333	B	661	ASP	-1	-0.862	-0.948	59.838	5.467	5.467	0.000	0.000	0.000	0.000
334	B	662	TRP	0	-0.033	-0.024	53.257	-0.013	-0.013	0.000	0.000	0.000	0.000
335	B	663	PRO	0	0.023	0.014	58.098	-0.014	-0.014	0.000	0.000	0.000	0.000
336	B	664	ASP	-1	-0.880	-0.949	56.701	5.844	5.844	0.000	0.000	0.000	0.000
337	B	665	PRO	0	-0.050	-0.025	53.865	-0.065	-0.065	0.000	0.000	0.000	0.000
338	B	666	GLY	0	-0.005	0.002	56.729	-0.078	-0.078	0.000	0.000	0.000	0.000
339	B	667	ASN	0	-0.042	-0.028	53.451	-0.062	-0.062	0.000	0.000	0.000	0.000
340	B	668	GLN	0	0.024	-0.010	54.834	0.098	0.098	0.000	0.000	0.000	0.000
341	B	669	GLN	0	-0.020	-0.006	49.933	0.022	0.022	0.000	0.000	0.000	0.000
342	B	670	VAL	0	0.010	0.013	50.320	0.179	0.179	0.000	0.000	0.000	0.000
343	B	671	VAL	0	0.004	0.007	51.198	0.072	0.072	0.000	0.000	0.000	0.000
344	B	672	GLU	-1	-0.835	-0.891	50.060	6.330	6.330	0.000	0.000	0.000	0.000
345	B	673	THR	0	-0.016	-0.018	45.863	0.160	0.160	0.000	0.000	0.000	0.000
346	B	674	GLY	0	0.050	0.019	47.490	0.130	0.130	0.000	0.000	0.000	0.000
347	B	675	LYS	1	0.771	0.855	49.411	-6.151	-6.151	0.000	0.000	0.000	0.000
348	B	676	ALA	0	0.033	0.015	45.530	0.045	0.045	0.000	0.000	0.000	0.000
349	B	677	LEU	0	-0.008	-0.005	43.286	0.145	0.145	0.000	0.000	0.000	0.000
350	B	678	LYS	1	0.933	0.971	45.835	-6.039	-6.039	0.000	0.000	0.000	0.000
351	B	679	GLN	0	-0.073	-0.023	46.720	-0.011	-0.011	0.000	0.000	0.000	0.000
352	B	680	VAL	0	0.003	0.001	40.743	0.060	0.060	0.000	0.000	0.000	0.000
353	B	681	THR	0	-0.020	-0.044	42.839	0.056	0.056	0.000	0.000	0.000	0.000
354	B	682	GLY	0	-0.026	0.007	44.132	0.040	0.040	0.000	0.000	0.000	0.000
355	B	683	LEU	0	-0.060	-0.011	40.297	-0.013	-0.013	0.000	0.000	0.000	0.000

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