FMO DATABASE

FMODB ID: 7GKQK

Calculation Name: 3MIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MIX

Chain ID: A

ChEMBL ID:

UniProt ID: P35620

Base Structure: X-ray

Registration Date: 2023-03-14

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	319
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4495798.236606
FMO2-HF: Nuclear repulsion	4372275.984728
FMO2-HF: Total energy	-123522.251878
FMO2-MP2: Total energy	-123889.037866

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(A:318:GLU)

Summations of interaction energy for fragment #1(A:318: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.
161.951	163.257	12.573	-7.347	-6.532	-0.051

Interaction energy analysis for fragmet #1(A:318:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.995 / q_NPA : -1.014

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	A	320	LEU	0	-0.025	-0.011	2.770	-10.261	-7.198	0.257	-1.459	-1.861	0.008
4	A	321	GLU	-1	-0.848	-0.929	1.894	23.740	21.695	12.317	-5.802	-4.471	-0.059
5	A	322	GLU	-1	-0.938	-0.966	4.476	30.111	30.399	-0.001	-0.086	-0.200	0.000
6	A	323	GLU	-1	-0.770	-0.852	6.521	21.328	21.328	0.000	0.000	0.000	0.000
7	A	324	ALA	0	-0.053	-0.041	7.202	-2.039	-2.039	0.000	0.000	0.000	0.000
8	A	325	GLU	-1	-0.982	-0.974	8.683	19.405	19.405	0.000	0.000	0.000	0.000
9	A	326	VAL	0	-0.087	-0.033	10.293	-1.299	-1.299	0.000	0.000	0.000	0.000
10	A	327	ASP	-1	-0.904	-0.932	12.019	16.925	16.925	0.000	0.000	0.000	0.000
11	A	328	GLU	-1	-0.963	-0.993	13.871	14.462	14.462	0.000	0.000	0.000	0.000
12	A	329	LEU	0	-0.011	-0.007	10.794	-0.909	-0.909	0.000	0.000	0.000	0.000
13	A	330	LYS	1	0.879	0.934	13.424	-13.086	-13.086	0.000	0.000	0.000	0.000
14	A	331	SER	0	-0.088	-0.072	15.668	-0.136	-0.136	0.000	0.000	0.000	0.000
15	A	332	PRO	0	0.017	0.008	16.817	0.377	0.377	0.000	0.000	0.000	0.000
16	A	333	GLU	-1	-0.820	-0.896	17.109	12.848	12.848	0.000	0.000	0.000	0.000
17	A	334	SER	0	-0.055	-0.024	16.014	0.186	0.186	0.000	0.000	0.000	0.000
18	A	335	VAL	0	0.071	0.032	11.672	0.595	0.595	0.000	0.000	0.000	0.000
19	A	336	VAL	0	-0.033	-0.022	12.244	0.857	0.857	0.000	0.000	0.000	0.000
20	A	337	GLN	0	-0.026	-0.012	13.583	0.394	0.394	0.000	0.000	0.000	0.000
21	A	338	LEU	0	0.052	0.042	7.391	0.521	0.521	0.000	0.000	0.000	0.000
22	A	339	LEU	0	-0.076	-0.029	9.103	1.562	1.562	0.000	0.000	0.000	0.000
23	A	340	HIS	1	0.783	0.852	9.269	-22.497	-22.497	0.000	0.000	0.000	0.000
24	A	341	ILE	0	-0.008	0.000	12.036	0.577	0.577	0.000	0.000	0.000	0.000
25	A	342	ASP	-1	-0.861	-0.909	14.971	15.824	15.824	0.000	0.000	0.000	0.000
26	A	343	PRO	0	-0.029	-0.022	16.361	0.616	0.616	0.000	0.000	0.000	0.000
27	A	344	ILE	0	0.039	-0.004	17.791	0.251	0.251	0.000	0.000	0.000	0.000
28	A	345	GLU	-1	-0.788	-0.845	12.768	19.659	19.659	0.000	0.000	0.000	0.000
29	A	346	PHE	0	-0.003	-0.009	16.094	0.598	0.598	0.000	0.000	0.000	0.000
30	A	347	GLU	-1	-0.758	-0.832	10.941	24.522	24.522	0.000	0.000	0.000	0.000
31	A	348	PHE	0	0.017	-0.013	14.933	0.223	0.223	0.000	0.000	0.000	0.000
32	A	349	GLY	0	0.087	0.066	15.843	0.150	0.150	0.000	0.000	0.000	0.000
33	A	350	TYR	0	0.018	-0.022	16.480	-1.185	-1.185	0.000	0.000	0.000	0.000
34	A	351	GLY	0	-0.002	0.004	19.682	-0.712	-0.712	0.000	0.000	0.000	0.000
35	A	352	LEU	0	-0.025	-0.013	18.710	-0.776	-0.776	0.000	0.000	0.000	0.000
36	A	353	ILE	0	0.026	0.025	21.482	-0.291	-0.291	0.000	0.000	0.000	0.000
37	A	354	PRO	0	-0.010	-0.008	23.430	-0.321	-0.321	0.000	0.000	0.000	0.000
38	A	355	LEU	0	-0.033	-0.009	22.441	-0.434	-0.434	0.000	0.000	0.000	0.000
39	A	356	ALA	0	-0.032	-0.037	22.770	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	357	ASP	-1	-0.815	-0.902	24.848	11.119	11.119	0.000	0.000	0.000	0.000
41	A	358	ALA	0	-0.019	0.011	27.173	-0.343	-0.343	0.000	0.000	0.000	0.000
42	A	359	ASN	0	-0.170	-0.105	29.628	-0.537	-0.537	0.000	0.000	0.000	0.000
43	A	360	GLN	0	-0.031	-0.013	28.842	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	361	GLY	0	0.011	0.015	31.885	0.051	0.051	0.000	0.000	0.000	0.000
45	A	362	GLY	0	0.033	0.015	28.623	0.228	0.228	0.000	0.000	0.000	0.000
46	A	363	ASP	-1	-0.849	-0.915	29.127	9.984	9.984	0.000	0.000	0.000	0.000
47	A	364	LEU	0	-0.003	0.021	21.988	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	365	LEU	0	0.045	0.014	25.616	0.085	0.085	0.000	0.000	0.000	0.000
49	A	366	ASP	-1	-0.873	-0.940	27.865	9.157	9.157	0.000	0.000	0.000	0.000
50	A	367	ARG	1	0.744	0.847	27.770	-10.557	-10.557	0.000	0.000	0.000	0.000
51	A	368	ILE	0	0.024	0.017	22.841	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	369	VAL	0	-0.046	-0.027	26.941	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	370	MET	0	-0.036	-0.005	30.360	-0.281	-0.281	0.000	0.000	0.000	0.000
54	A	371	ILE	0	0.042	0.024	25.560	-0.189	-0.189	0.000	0.000	0.000	0.000
55	A	372	ARG	1	0.827	0.901	25.728	-11.248	-11.248	0.000	0.000	0.000	0.000
56	A	373	ARG	1	0.923	0.941	29.805	-9.083	-9.083	0.000	0.000	0.000	0.000
57	A	374	GLN	0	-0.042	-0.027	29.476	-0.178	-0.178	0.000	0.000	0.000	0.000
58	A	375	LEU	0	0.022	0.003	26.569	-0.163	-0.163	0.000	0.000	0.000	0.000
59	A	376	ALA	0	0.003	0.012	30.939	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	377	LEU	0	-0.049	-0.030	33.437	-0.281	-0.281	0.000	0.000	0.000	0.000
61	A	378	GLU	-1	-0.808	-0.887	31.535	10.010	10.010	0.000	0.000	0.000	0.000
62	A	379	LEU	0	0.007	0.007	28.080	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	380	GLY	0	0.028	0.007	32.559	-0.104	-0.104	0.000	0.000	0.000	0.000
64	A	381	LEU	0	-0.035	-0.016	26.367	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	382	VAL	0	-0.010	-0.007	30.144	0.118	0.118	0.000	0.000	0.000	0.000
66	A	383	ILE	0	0.014	0.018	24.961	0.135	0.135	0.000	0.000	0.000	0.000
67	A	384	PRO	0	0.054	0.032	22.902	-0.322	-0.322	0.000	0.000	0.000	0.000
68	A	385	VAL	0	-0.007	-0.003	23.188	0.037	0.037	0.000	0.000	0.000	0.000
69	A	386	VAL	0	-0.009	0.004	19.885	0.337	0.337	0.000	0.000	0.000	0.000
70	A	387	ARG	1	0.846	0.906	14.970	-16.869	-16.869	0.000	0.000	0.000	0.000
71	A	388	ILE	0	-0.021	-0.026	18.425	0.635	0.635	0.000	0.000	0.000	0.000
72	A	389	ARG	1	0.762	0.840	10.295	-21.422	-21.422	0.000	0.000	0.000	0.000
73	A	390	ASP	-1	-0.888	-0.922	16.954	15.804	15.804	0.000	0.000	0.000	0.000
74	A	391	ASN	0	-0.023	-0.049	9.450	0.321	0.321	0.000	0.000	0.000	0.000
75	A	392	ILE	0	0.027	0.009	12.647	0.179	0.179	0.000	0.000	0.000	0.000
76	A	393	ALA	0	0.037	0.035	8.273	-0.330	-0.330	0.000	0.000	0.000	0.000
77	A	394	LEU	0	-0.087	-0.026	9.952	1.777	1.777	0.000	0.000	0.000	0.000
78	A	395	GLN	0	0.040	0.018	12.149	-2.856	-2.856	0.000	0.000	0.000	0.000
79	A	396	PRO	0	-0.049	-0.024	14.963	-0.281	-0.281	0.000	0.000	0.000	0.000
80	A	397	ASN	0	0.029	-0.001	18.233	-0.968	-0.968	0.000	0.000	0.000	0.000
81	A	398	GLU	-1	-0.852	-0.931	13.025	20.945	20.945	0.000	0.000	0.000	0.000
82	A	399	TYR	0	-0.041	-0.045	15.782	-0.672	-0.672	0.000	0.000	0.000	0.000
83	A	400	ARG	1	0.814	0.874	6.469	-31.440	-31.440	0.000	0.000	0.000	0.000
84	A	401	LEU	0	-0.023	-0.004	13.623	-1.296	-1.296	0.000	0.000	0.000	0.000
85	A	402	LYS	1	0.840	0.894	9.529	-23.162	-23.162	0.000	0.000	0.000	0.000
86	A	403	ILE	0	-0.010	-0.012	13.972	-1.689	-1.689	0.000	0.000	0.000	0.000
87	A	404	LYS	1	0.787	0.885	15.037	-13.086	-13.086	0.000	0.000	0.000	0.000
88	A	405	GLY	0	0.044	0.052	12.111	0.272	0.272	0.000	0.000	0.000	0.000
89	A	406	ASN	0	-0.044	-0.012	10.472	3.413	3.413	0.000	0.000	0.000	0.000
90	A	407	GLU	-1	-0.786	-0.871	7.931	33.011	33.011	0.000	0.000	0.000	0.000
91	A	408	VAL	0	-0.042	-0.024	10.846	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	409	ALA	0	-0.058	-0.038	13.533	-1.275	-1.275	0.000	0.000	0.000	0.000
93	A	410	LYS	1	0.944	0.972	8.039	-33.727	-33.727	0.000	0.000	0.000	0.000
94	A	411	GLY	0	0.011	0.016	13.721	-0.454	-0.454	0.000	0.000	0.000	0.000
95	A	412	GLU	-1	-0.895	-0.931	16.396	17.105	17.105	0.000	0.000	0.000	0.000
96	A	413	LEU	0	-0.056	-0.032	18.759	-0.848	-0.848	0.000	0.000	0.000	0.000
97	A	414	LEU	0	0.008	-0.002	22.173	0.164	0.164	0.000	0.000	0.000	0.000
98	A	415	LEU	0	0.010	-0.004	23.865	-0.356	-0.356	0.000	0.000	0.000	0.000
99	A	416	ASP	-1	-0.923	-0.956	27.186	10.507	10.507	0.000	0.000	0.000	0.000
100	A	417	HIS	0	-0.068	-0.024	28.301	-0.419	-0.419	0.000	0.000	0.000	0.000
101	A	418	TYR	0	-0.001	-0.020	30.062	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	419	LEU	0	0.002	0.012	25.827	0.029	0.029	0.000	0.000	0.000	0.000
103	A	420	ALA	0	-0.048	-0.043	29.447	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	461	THR	0	0.049	0.026	33.575	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	462	VAL	0	-0.043	-0.021	33.496	0.191	0.191	0.000	0.000	0.000	0.000
106	A	463	VAL	0	-0.010	0.012	29.238	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	464	ASP	-1	-0.737	-0.827	30.388	10.418	10.418	0.000	0.000	0.000	0.000
108	A	465	PRO	0	0.058	0.020	25.679	0.252	0.252	0.000	0.000	0.000	0.000
109	A	466	ALA	0	0.075	0.035	25.402	0.478	0.478	0.000	0.000	0.000	0.000
110	A	467	SER	0	-0.021	-0.028	26.480	0.240	0.240	0.000	0.000	0.000	0.000
111	A	468	VAL	0	-0.017	0.013	23.278	0.084	0.084	0.000	0.000	0.000	0.000
112	A	469	VAL	0	0.039	0.030	20.461	0.314	0.314	0.000	0.000	0.000	0.000
113	A	470	SER	0	-0.055	-0.053	22.803	0.137	0.137	0.000	0.000	0.000	0.000
114	A	471	THR	0	-0.027	-0.036	25.213	0.153	0.153	0.000	0.000	0.000	0.000
115	A	472	HIS	0	0.008	0.025	17.405	0.104	0.104	0.000	0.000	0.000	0.000
116	A	473	ILE	0	0.022	0.009	20.376	0.390	0.390	0.000	0.000	0.000	0.000
117	A	474	THR	0	-0.019	-0.003	22.062	0.026	0.026	0.000	0.000	0.000	0.000
118	A	475	GLU	-1	-0.775	-0.879	24.020	11.590	11.590	0.000	0.000	0.000	0.000
119	A	476	LYS	1	0.851	0.915	17.012	-17.736	-17.736	0.000	0.000	0.000	0.000
120	A	477	ILE	0	-0.001	-0.006	20.755	0.285	0.285	0.000	0.000	0.000	0.000
121	A	478	LYS	1	0.793	0.885	22.414	-11.028	-11.028	0.000	0.000	0.000	0.000
122	A	479	GLN	0	-0.008	0.009	19.299	0.542	0.542	0.000	0.000	0.000	0.000
123	A	480	HIS	1	0.838	0.882	16.933	-17.265	-17.265	0.000	0.000	0.000	0.000
124	A	481	ALA	0	0.048	0.039	21.582	0.024	0.024	0.000	0.000	0.000	0.000
125	A	482	HIS	0	-0.017	-0.013	21.173	-0.905	-0.905	0.000	0.000	0.000	0.000
126	A	483	GLU	-1	-0.829	-0.881	18.333	16.605	16.605	0.000	0.000	0.000	0.000
127	A	484	LEU	0	-0.030	-0.026	20.605	0.010	0.010	0.000	0.000	0.000	0.000
128	A	485	ILE	0	0.008	0.041	23.634	-0.343	-0.343	0.000	0.000	0.000	0.000
129	A	486	GLY	0	0.027	0.013	24.934	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	487	ARG	1	0.959	0.981	25.679	-10.221	-10.221	0.000	0.000	0.000	0.000
131	A	488	GLN	0	-0.035	-0.019	25.347	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	489	GLU	-1	-0.758	-0.888	24.650	11.468	11.468	0.000	0.000	0.000	0.000
133	A	490	THR	0	0.006	-0.014	29.375	-0.350	-0.350	0.000	0.000	0.000	0.000
134	A	491	LYS	1	0.858	0.905	31.486	-8.844	-8.844	0.000	0.000	0.000	0.000
135	A	492	GLN	0	-0.004	0.010	32.239	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	493	LEU	0	0.013	0.012	32.688	-0.275	-0.275	0.000	0.000	0.000	0.000
137	A	494	ILE	0	0.005	0.004	35.076	-0.242	-0.242	0.000	0.000	0.000	0.000
138	A	495	ASP	-1	-0.836	-0.909	37.141	7.783	7.783	0.000	0.000	0.000	0.000
139	A	496	HIS	0	0.036	0.023	38.384	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	497	LEU	0	-0.004	0.005	39.992	-0.202	-0.202	0.000	0.000	0.000	0.000
141	A	498	LYS	1	0.860	0.918	40.162	-7.724	-7.724	0.000	0.000	0.000	0.000
142	A	499	GLU	-1	-0.950	-0.973	42.244	7.011	7.011	0.000	0.000	0.000	0.000
143	A	500	SER	0	-0.070	-0.034	45.003	-0.142	-0.142	0.000	0.000	0.000	0.000
144	A	501	TYR	0	-0.003	-0.003	45.557	-0.139	-0.139	0.000	0.000	0.000	0.000
145	A	502	PRO	0	0.004	0.000	45.904	0.070	0.070	0.000	0.000	0.000	0.000
146	A	503	VAL	0	-0.008	-0.012	46.622	0.062	0.062	0.000	0.000	0.000	0.000
147	A	504	LEU	0	0.029	0.026	45.040	0.010	0.010	0.000	0.000	0.000	0.000
148	A	505	VAL	0	-0.032	-0.016	41.216	0.137	0.137	0.000	0.000	0.000	0.000
149	A	506	GLU	-1	-0.952	-0.983	43.278	6.682	6.682	0.000	0.000	0.000	0.000
150	A	507	GLU	-1	-0.878	-0.910	45.488	6.462	6.462	0.000	0.000	0.000	0.000
151	A	508	VAL	0	-0.017	0.007	40.299	0.048	0.048	0.000	0.000	0.000	0.000
152	A	509	THR	0	-0.079	-0.063	38.591	0.246	0.246	0.000	0.000	0.000	0.000
153	A	510	PRO	0	-0.052	-0.027	39.499	-0.077	-0.077	0.000	0.000	0.000	0.000
154	A	511	ASN	0	-0.045	-0.024	40.416	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	512	PRO	0	0.055	0.044	42.550	-0.098	-0.098	0.000	0.000	0.000	0.000
156	A	513	LEU	0	0.011	0.012	37.593	0.181	0.181	0.000	0.000	0.000	0.000
157	A	514	SER	0	0.004	-0.012	34.189	0.015	0.015	0.000	0.000	0.000	0.000
158	A	515	VAL	0	0.034	-0.005	31.929	0.119	0.119	0.000	0.000	0.000	0.000
159	A	516	GLY	0	-0.010	-0.013	30.551	0.229	0.229	0.000	0.000	0.000	0.000
160	A	517	ASP	-1	-0.807	-0.853	30.744	9.386	9.386	0.000	0.000	0.000	0.000
161	A	518	ILE	0	0.069	0.033	33.404	0.094	0.094	0.000	0.000	0.000	0.000
162	A	519	GLN	0	-0.020	-0.006	25.682	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	520	LYS	1	0.834	0.902	28.819	-9.729	-9.729	0.000	0.000	0.000	0.000
164	A	521	VAL	0	0.044	0.026	30.144	0.181	0.181	0.000	0.000	0.000	0.000
165	A	522	LEU	0	0.006	-0.002	31.307	0.053	0.053	0.000	0.000	0.000	0.000
166	A	523	ALA	0	-0.003	-0.004	26.484	0.167	0.167	0.000	0.000	0.000	0.000
167	A	524	LYS	1	0.755	0.875	28.107	-9.298	-9.298	0.000	0.000	0.000	0.000
168	A	525	LEU	0	0.012	0.002	29.807	0.055	0.055	0.000	0.000	0.000	0.000
169	A	526	LEU	0	0.033	0.015	28.287	0.074	0.074	0.000	0.000	0.000	0.000
170	A	527	LYS	1	0.823	0.895	24.789	-12.085	-12.085	0.000	0.000	0.000	0.000
171	A	528	GLU	-1	-0.828	-0.890	27.444	10.203	10.203	0.000	0.000	0.000	0.000
172	A	529	LYS	1	0.788	0.898	25.334	-12.477	-12.477	0.000	0.000	0.000	0.000
173	A	530	VAL	0	0.030	0.042	30.854	-0.281	-0.281	0.000	0.000	0.000	0.000
174	A	531	SER	0	-0.028	-0.034	33.645	0.093	0.093	0.000	0.000	0.000	0.000
175	A	532	ILE	0	0.036	0.009	31.979	-0.231	-0.231	0.000	0.000	0.000	0.000
176	A	533	ARG	1	0.900	0.951	35.700	-8.348	-8.348	0.000	0.000	0.000	0.000
177	A	534	ASN	0	-0.013	0.015	38.140	-0.228	-0.228	0.000	0.000	0.000	0.000
178	A	535	LEU	0	0.029	0.000	36.512	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	536	VAL	0	0.003	0.015	40.234	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	537	THR	0	0.067	0.034	43.586	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	538	ILE	0	-0.026	0.009	36.906	0.017	0.017	0.000	0.000	0.000	0.000
182	A	539	PHE	0	0.011	-0.017	37.608	0.051	0.051	0.000	0.000	0.000	0.000
183	A	540	GLU	-1	-0.889	-0.949	42.221	6.609	6.609	0.000	0.000	0.000	0.000
184	A	541	THR	0	-0.012	-0.014	42.125	-0.123	-0.123	0.000	0.000	0.000	0.000
185	A	542	LEU	0	-0.047	-0.033	37.750	0.024	0.024	0.000	0.000	0.000	0.000
186	A	543	ALA	0	-0.032	-0.004	42.099	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	544	ASP	-1	-0.925	-0.958	45.464	6.451	6.451	0.000	0.000	0.000	0.000
188	A	545	TYR	0	0.009	-0.006	43.351	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	546	GLY	0	0.017	0.014	41.899	0.061	0.061	0.000	0.000	0.000	0.000
190	A	547	LYS	1	0.729	0.827	42.824	-6.649	-6.649	0.000	0.000	0.000	0.000
191	A	548	LEU	0	-0.061	-0.014	45.273	-0.124	-0.124	0.000	0.000	0.000	0.000
192	A	549	THR	0	-0.018	-0.016	40.591	0.081	0.081	0.000	0.000	0.000	0.000
193	A	550	THR	0	0.049	0.021	37.579	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	551	ASP	-1	-0.895	-0.933	36.069	9.088	9.088	0.000	0.000	0.000	0.000
195	A	552	SER	0	0.039	-0.008	32.443	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	553	ASP	-1	-0.843	-0.912	31.491	10.156	10.156	0.000	0.000	0.000	0.000
197	A	554	LEU	0	0.049	0.003	34.378	-0.095	-0.095	0.000	0.000	0.000	0.000
198	A	555	LEU	0	-0.015	-0.001	37.175	-0.135	-0.135	0.000	0.000	0.000	0.000
199	A	556	THR	0	-0.012	0.001	33.494	-0.048	-0.048	0.000	0.000	0.000	0.000
200	A	557	GLU	-1	-0.768	-0.862	35.949	8.971	8.971	0.000	0.000	0.000	0.000
201	A	558	TYR	0	-0.005	0.002	39.039	-0.182	-0.182	0.000	0.000	0.000	0.000
202	A	559	THR	0	-0.007	-0.021	38.417	-0.172	-0.172	0.000	0.000	0.000	0.000
203	A	560	ARG	1	0.790	0.860	34.435	-9.074	-9.074	0.000	0.000	0.000	0.000
204	A	561	GLN	0	0.000	0.006	39.822	-0.107	-0.107	0.000	0.000	0.000	0.000
205	A	562	ALA	0	-0.012	-0.002	43.262	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	563	LEU	0	-0.047	-0.021	38.688	-0.104	-0.104	0.000	0.000	0.000	0.000
207	A	564	ALA	0	0.057	0.036	42.236	0.090	0.090	0.000	0.000	0.000	0.000
208	A	565	LYS	1	0.838	0.907	43.827	-6.548	-6.548	0.000	0.000	0.000	0.000
209	A	566	GLN	0	-0.084	-0.051	37.787	-0.118	-0.118	0.000	0.000	0.000	0.000
210	A	567	ILE	0	0.008	0.008	38.561	0.170	0.170	0.000	0.000	0.000	0.000
211	A	568	THR	0	-0.032	-0.040	40.583	0.111	0.111	0.000	0.000	0.000	0.000
212	A	569	ALA	0	-0.020	-0.007	42.606	0.029	0.029	0.000	0.000	0.000	0.000
213	A	570	GLN	0	-0.084	-0.031	34.079	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	571	PHE	0	-0.014	-0.019	34.379	0.253	0.253	0.000	0.000	0.000	0.000
215	A	572	ALA	0	-0.017	0.002	39.690	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	573	LYS	1	0.847	0.909	42.075	-7.415	-7.415	0.000	0.000	0.000	0.000
217	A	574	GLU	-1	-0.880	-0.944	45.647	6.298	6.298	0.000	0.000	0.000	0.000
218	A	575	ASN	0	-0.120	-0.068	49.196	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	576	GLU	-1	-0.788	-0.857	45.963	7.094	7.094	0.000	0.000	0.000	0.000
220	A	577	VAL	0	0.007	0.012	47.749	0.140	0.140	0.000	0.000	0.000	0.000
221	A	578	LEU	0	0.016	0.017	41.227	0.083	0.083	0.000	0.000	0.000	0.000
222	A	579	LYS	1	0.789	0.873	42.406	-7.290	-7.290	0.000	0.000	0.000	0.000
223	A	580	VAL	0	0.001	0.003	40.185	0.202	0.202	0.000	0.000	0.000	0.000
224	A	581	VAL	0	-0.002	0.015	37.855	-0.181	-0.181	0.000	0.000	0.000	0.000
225	A	582	THR	0	0.028	0.004	40.537	0.035	0.035	0.000	0.000	0.000	0.000
226	A	583	CYS	0	-0.018	0.005	39.471	0.183	0.183	0.000	0.000	0.000	0.000
227	A	584	SER	0	-0.025	-0.030	41.688	-0.292	-0.292	0.000	0.000	0.000	0.000
228	A	585	GLY	0	0.028	0.006	43.503	0.097	0.097	0.000	0.000	0.000	0.000
229	A	586	ARG	1	0.779	0.845	44.034	-7.073	-7.073	0.000	0.000	0.000	0.000
230	A	587	VAL	0	0.042	0.021	38.297	0.060	0.060	0.000	0.000	0.000	0.000
231	A	588	GLU	-1	-0.795	-0.874	40.325	7.664	7.664	0.000	0.000	0.000	0.000
232	A	589	LYS	1	0.850	0.911	41.983	-7.377	-7.377	0.000	0.000	0.000	0.000
233	A	590	ALA	0	-0.024	-0.007	40.091	0.019	0.019	0.000	0.000	0.000	0.000
234	A	591	ILE	0	0.012	-0.002	36.164	0.146	0.146	0.000	0.000	0.000	0.000
235	A	592	ALA	0	-0.008	-0.008	38.614	0.100	0.100	0.000	0.000	0.000	0.000
236	A	593	ASP	-1	-0.847	-0.918	41.247	7.466	7.466	0.000	0.000	0.000	0.000
237	A	594	GLY	0	0.029	0.022	37.418	0.001	0.001	0.000	0.000	0.000	0.000
238	A	595	VAL	0	-0.043	-0.004	36.739	0.288	0.288	0.000	0.000	0.000	0.000
239	A	596	GLN	0	-0.020	-0.007	35.979	-0.386	-0.386	0.000	0.000	0.000	0.000
240	A	597	GLN	0	-0.042	-0.045	37.978	0.049	0.049	0.000	0.000	0.000	0.000
241	A	598	THR	0	-0.047	-0.045	39.512	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	599	GLU	-1	-0.908	-0.928	37.703	7.753	7.753	0.000	0.000	0.000	0.000
243	A	600	HIS	0	-0.045	-0.003	34.081	0.441	0.441	0.000	0.000	0.000	0.000
244	A	601	GLY	0	0.009	-0.006	30.675	0.081	0.081	0.000	0.000	0.000	0.000
245	A	602	ASN	0	-0.071	-0.039	27.204	0.377	0.377	0.000	0.000	0.000	0.000
246	A	603	TYR	0	0.020	0.019	30.078	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	604	LEU	0	0.008	0.022	32.384	-0.301	-0.301	0.000	0.000	0.000	0.000
248	A	605	SER	0	-0.071	-0.043	31.921	0.387	0.387	0.000	0.000	0.000	0.000
249	A	606	LEU	0	0.015	0.005	33.178	-0.326	-0.326	0.000	0.000	0.000	0.000
250	A	607	GLU	-1	-0.897	-0.945	33.166	9.010	9.010	0.000	0.000	0.000	0.000
251	A	608	PRO	0	0.022	-0.010	30.217	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	609	ASP	-1	-0.864	-0.914	31.990	9.362	9.362	0.000	0.000	0.000	0.000
253	A	610	ILE	0	0.019	0.014	34.334	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	611	SER	0	0.017	0.007	30.602	-0.064	-0.064	0.000	0.000	0.000	0.000
255	A	612	GLU	-1	-0.849	-0.915	28.091	11.734	11.734	0.000	0.000	0.000	0.000
256	A	613	SER	0	-0.043	-0.027	31.653	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	614	ILE	0	-0.001	0.016	34.217	-0.183	-0.183	0.000	0.000	0.000	0.000
258	A	615	VAL	0	0.036	0.024	28.462	-0.113	-0.113	0.000	0.000	0.000	0.000
259	A	616	ARG	1	0.848	0.920	31.775	-9.379	-9.379	0.000	0.000	0.000	0.000
260	A	617	SER	0	-0.061	-0.037	33.103	-0.221	-0.221	0.000	0.000	0.000	0.000
261	A	618	VAL	0	0.015	-0.005	32.509	-0.170	-0.170	0.000	0.000	0.000	0.000
262	A	619	ALA	0	0.004	0.010	30.709	-0.064	-0.064	0.000	0.000	0.000	0.000
263	A	620	LYS	1	0.841	0.927	32.497	-8.227	-8.227	0.000	0.000	0.000	0.000
264	A	621	GLU	-1	-0.792	-0.904	35.768	7.789	7.789	0.000	0.000	0.000	0.000
265	A	622	ALA	0	0.012	0.000	32.952	-0.134	-0.134	0.000	0.000	0.000	0.000
266	A	623	GLU	-1	-0.875	-0.930	32.723	9.958	9.958	0.000	0.000	0.000	0.000
267	A	624	GLN	0	-0.050	-0.027	34.830	-0.282	-0.282	0.000	0.000	0.000	0.000
268	A	625	LEU	0	-0.055	-0.011	37.062	-0.268	-0.268	0.000	0.000	0.000	0.000
269	A	626	SER	0	0.062	0.031	33.230	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	627	LEU	0	-0.059	-0.037	35.218	-0.054	-0.054	0.000	0.000	0.000	0.000
271	A	628	ARG	1	0.775	0.884	37.358	-7.936	-7.936	0.000	0.000	0.000	0.000
272	A	629	GLN	0	-0.039	-0.012	36.356	-0.057	-0.057	0.000	0.000	0.000	0.000
273	A	630	GLU	-1	-0.862	-0.941	38.135	7.834	7.834	0.000	0.000	0.000	0.000
274	A	631	THR	0	-0.030	-0.009	34.581	0.315	0.315	0.000	0.000	0.000	0.000
275	A	632	ALA	0	0.000	-0.001	33.270	-0.208	-0.208	0.000	0.000	0.000	0.000
276	A	633	ILE	0	0.033	0.012	34.546	0.205	0.205	0.000	0.000	0.000	0.000
277	A	634	LEU	0	-0.031	-0.013	35.178	-0.156	-0.156	0.000	0.000	0.000	0.000
278	A	635	LEU	0	-0.014	0.003	37.635	0.016	0.016	0.000	0.000	0.000	0.000
279	A	636	CYS	0	-0.050	-0.013	39.074	0.069	0.069	0.000	0.000	0.000	0.000
280	A	637	SER	0	0.003	-0.040	41.578	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	638	PRO	0	0.013	-0.006	41.951	0.176	0.176	0.000	0.000	0.000	0.000
282	A	639	PRO	0	-0.026	-0.011	41.063	0.164	0.164	0.000	0.000	0.000	0.000
283	A	640	VAL	0	0.011	0.007	38.933	0.126	0.126	0.000	0.000	0.000	0.000
284	A	641	ARG	1	0.749	0.818	33.741	-8.942	-8.942	0.000	0.000	0.000	0.000
285	A	642	MET	0	0.008	0.024	34.382	0.271	0.271	0.000	0.000	0.000	0.000
286	A	643	TYR	0	0.017	0.000	33.586	0.307	0.307	0.000	0.000	0.000	0.000
287	A	644	VAL	0	-0.005	-0.011	33.440	0.275	0.275	0.000	0.000	0.000	0.000
288	A	645	LYS	1	0.844	0.928	28.648	-10.799	-10.799	0.000	0.000	0.000	0.000
289	A	646	GLN	0	-0.024	-0.025	29.236	0.412	0.412	0.000	0.000	0.000	0.000
290	A	647	LEU	0	-0.035	-0.007	28.480	0.418	0.418	0.000	0.000	0.000	0.000
291	A	648	LEU	0	0.028	0.004	28.792	0.284	0.284	0.000	0.000	0.000	0.000
292	A	649	GLU	-1	-0.852	-0.885	24.194	13.036	13.036	0.000	0.000	0.000	0.000
293	A	650	ARG	1	0.917	0.945	21.242	-14.438	-14.438	0.000	0.000	0.000	0.000
294	A	651	TYR	0	-0.073	-0.057	22.693	0.642	0.642	0.000	0.000	0.000	0.000
295	A	652	PHE	0	-0.007	-0.007	25.236	0.045	0.045	0.000	0.000	0.000	0.000
296	A	653	PRO	0	-0.004	0.020	22.113	-0.448	-0.448	0.000	0.000	0.000	0.000
297	A	654	ASP	-1	-0.915	-0.965	25.337	12.123	12.123	0.000	0.000	0.000	0.000
298	A	655	LEU	0	0.009	0.018	27.391	-0.412	-0.412	0.000	0.000	0.000	0.000
299	A	656	PRO	0	-0.006	-0.003	30.526	0.016	0.016	0.000	0.000	0.000	0.000
300	A	657	VAL	0	0.000	0.012	32.547	-0.217	-0.217	0.000	0.000	0.000	0.000
301	A	658	LEU	0	0.020	0.014	35.131	0.051	0.051	0.000	0.000	0.000	0.000
302	A	659	SER	0	0.027	-0.002	38.512	-0.124	-0.124	0.000	0.000	0.000	0.000
303	A	660	TYR	0	0.005	-0.014	41.780	-0.025	-0.025	0.000	0.000	0.000	0.000
304	A	661	ASN	0	-0.032	-0.014	44.869	-0.145	-0.145	0.000	0.000	0.000	0.000
305	A	662	GLU	-1	-0.807	-0.878	39.301	8.393	8.393	0.000	0.000	0.000	0.000
306	A	663	LEU	0	0.009	-0.001	42.292	0.084	0.084	0.000	0.000	0.000	0.000
307	A	664	GLU	-1	-0.769	-0.858	45.397	6.631	6.631	0.000	0.000	0.000	0.000
308	A	665	ALA	0	0.002	-0.014	48.843	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	666	ASN	0	-0.035	-0.012	50.702	-0.076	-0.076	0.000	0.000	0.000	0.000
310	A	667	VAL	0	-0.018	-0.008	45.980	-0.020	-0.020	0.000	0.000	0.000	0.000
311	A	668	GLU	-1	-0.902	-0.941	49.464	6.172	6.172	0.000	0.000	0.000	0.000
312	A	669	VAL	0	0.000	-0.008	45.130	0.167	0.167	0.000	0.000	0.000	0.000
313	A	670	GLN	0	-0.034	-0.017	46.501	-0.098	-0.098	0.000	0.000	0.000	0.000
314	A	671	SER	0	0.012	0.005	44.841	0.188	0.188	0.000	0.000	0.000	0.000
315	A	672	ILE	0	-0.043	-0.022	41.874	-0.139	-0.139	0.000	0.000	0.000	0.000
316	A	673	GLY	0	0.001	0.008	41.788	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	674	VAL	0	-0.066	-0.034	42.388	-0.040	-0.040	0.000	0.000	0.000	0.000
318	A	675	VAL	0	0.026	0.018	36.978	0.049	0.049	0.000	0.000	0.000	0.000
319	A	676	ASP	-1	-0.756	-0.822	38.967	7.249	7.249	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:318:GLU)