FMO DATABASE

FMODB ID: 535VZ

Calculation Name: 3MYD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MYD

Chain ID: A

ChEMBL ID:

UniProt ID: O06758

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	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5321874.173908
FMO2-HF: Nuclear repulsion	5186041.108919
FMO2-HF: Total energy	-135833.064988
FMO2-MP2: Total energy	-136232.357798

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:385:GLU)

Summations of interaction energy for fragment #1(A:385: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.
-37.977	-44.325	33.118	-13.34	-13.432	0.152

Interaction energy analysis for fragmet #1(A:385:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.812 / q_NPA : -0.907

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	387	GLN	0	-0.018	-0.026	1.731	-48.408	-55.399	28.382	-11.199	-10.193	0.113
4	A	388	ALA	0	-0.038	-0.017	2.016	-27.632	-27.276	4.723	-1.968	-3.112	0.038
5	A	389	ILE	0	-0.037	-0.017	4.022	-12.579	-12.292	0.013	-0.173	-0.127	0.001
6	A	390	ASP	-1	-0.871	-0.942	6.281	35.352	35.352	0.000	0.000	0.000	0.000
7	A	391	GLU	-1	-0.858	-0.915	6.668	25.736	25.736	0.000	0.000	0.000	0.000
8	A	392	VAL	0	-0.065	-0.032	8.317	-4.553	-4.553	0.000	0.000	0.000	0.000
9	A	393	LEU	0	-0.035	-0.012	10.262	-3.438	-3.438	0.000	0.000	0.000	0.000
10	A	394	LYS	1	0.802	0.898	11.152	-29.549	-29.549	0.000	0.000	0.000	0.000
11	A	395	ILE	0	-0.043	-0.014	13.134	-1.278	-1.278	0.000	0.000	0.000	0.000
12	A	396	GLU	-1	-0.812	-0.892	16.617	17.746	17.746	0.000	0.000	0.000	0.000
13	A	397	PHE	0	-0.045	-0.045	15.753	-1.110	-1.110	0.000	0.000	0.000	0.000
14	A	398	LEU	0	0.048	0.027	20.610	0.315	0.315	0.000	0.000	0.000	0.000
15	A	399	GLU	-1	-0.895	-0.954	17.087	19.192	19.192	0.000	0.000	0.000	0.000
16	A	400	LEU	0	-0.012	0.013	21.184	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	401	ALA	0	-0.008	-0.013	20.054	0.293	0.293	0.000	0.000	0.000	0.000
18	A	402	LEU	0	0.008	-0.005	22.077	-0.637	-0.637	0.000	0.000	0.000	0.000
19	A	403	GLY	0	0.073	0.046	23.471	0.559	0.559	0.000	0.000	0.000	0.000
20	A	404	TYR	0	0.005	-0.016	24.948	-0.438	-0.438	0.000	0.000	0.000	0.000
21	A	405	GLN	0	-0.011	-0.013	26.453	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	406	LEU	0	-0.013	-0.003	28.111	-0.431	-0.431	0.000	0.000	0.000	0.000
23	A	407	ILE	0	-0.004	0.008	24.406	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	408	SER	0	0.016	0.013	28.402	-0.052	-0.052	0.000	0.000	0.000	0.000
25	A	409	LEU	0	0.016	0.009	31.565	-0.236	-0.236	0.000	0.000	0.000	0.000
26	A	410	ALA	0	-0.028	-0.018	28.784	-0.117	-0.117	0.000	0.000	0.000	0.000
27	A	411	ASP	-1	-0.780	-0.873	30.763	10.096	10.096	0.000	0.000	0.000	0.000
28	A	412	MET	0	0.007	0.002	32.183	-0.198	-0.198	0.000	0.000	0.000	0.000
29	A	413	LYS	1	0.757	0.868	31.745	-10.240	-10.240	0.000	0.000	0.000	0.000
30	A	414	GLN	0	-0.044	-0.023	34.586	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	415	GLY	0	0.017	0.013	36.824	-0.221	-0.221	0.000	0.000	0.000	0.000
32	A	416	GLY	0	-0.032	0.004	34.331	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	417	ASP	-1	-0.765	-0.866	34.838	8.908	8.908	0.000	0.000	0.000	0.000
34	A	418	LEU	0	0.032	0.019	29.167	0.037	0.037	0.000	0.000	0.000	0.000
35	A	419	LEU	0	0.037	0.023	27.679	0.171	0.171	0.000	0.000	0.000	0.000
36	A	420	GLU	-1	-0.902	-0.938	30.658	9.360	9.360	0.000	0.000	0.000	0.000
37	A	421	ARG	1	0.782	0.878	33.687	-8.474	-8.474	0.000	0.000	0.000	0.000
38	A	422	ILE	0	0.031	0.021	27.644	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	423	ARG	1	0.808	0.866	29.170	-10.253	-10.253	0.000	0.000	0.000	0.000
40	A	424	GLY	0	0.020	0.013	30.965	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	425	ILE	0	0.029	0.021	30.838	-0.210	-0.210	0.000	0.000	0.000	0.000
42	A	426	ARG	1	0.888	0.938	28.498	-11.457	-11.457	0.000	0.000	0.000	0.000
43	A	427	LYS	1	0.932	0.958	32.166	-8.955	-8.955	0.000	0.000	0.000	0.000
44	A	428	LYS	1	0.853	0.919	35.718	-8.250	-8.250	0.000	0.000	0.000	0.000
45	A	429	ILE	0	0.056	0.021	33.198	-0.216	-0.216	0.000	0.000	0.000	0.000
46	A	430	ALA	0	-0.012	0.009	34.760	-0.134	-0.134	0.000	0.000	0.000	0.000
47	A	431	SER	0	-0.048	-0.050	36.309	-0.148	-0.148	0.000	0.000	0.000	0.000
48	A	432	ASP	-1	-0.808	-0.857	39.129	7.809	7.809	0.000	0.000	0.000	0.000
49	A	433	TYR	0	0.032	-0.007	36.461	-0.124	-0.124	0.000	0.000	0.000	0.000
50	A	434	GLY	0	0.008	0.015	37.522	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	435	PHE	0	0.012	0.007	30.403	0.037	0.037	0.000	0.000	0.000	0.000
52	A	436	LEU	0	-0.061	-0.039	31.210	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	437	MET	0	0.032	0.042	27.498	0.390	0.390	0.000	0.000	0.000	0.000
54	A	438	PRO	0	0.022	0.009	23.188	-0.290	-0.290	0.000	0.000	0.000	0.000
55	A	439	GLN	0	-0.062	-0.028	25.350	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	440	ILE	0	0.031	0.026	24.066	0.726	0.726	0.000	0.000	0.000	0.000
57	A	441	ARG	1	0.867	0.934	18.798	-16.207	-16.207	0.000	0.000	0.000	0.000
58	A	442	ILE	0	-0.016	-0.007	22.203	-0.299	-0.299	0.000	0.000	0.000	0.000
59	A	443	ARG	1	0.873	0.920	14.262	-19.372	-19.372	0.000	0.000	0.000	0.000
60	A	444	ASP	-1	-0.844	-0.896	19.149	16.468	16.468	0.000	0.000	0.000	0.000
61	A	445	ASN	0	0.007	-0.036	18.500	1.432	1.432	0.000	0.000	0.000	0.000
62	A	446	LEU	0	-0.002	-0.004	19.291	-0.775	-0.775	0.000	0.000	0.000	0.000
63	A	447	GLN	0	-0.019	0.005	16.937	-0.255	-0.255	0.000	0.000	0.000	0.000
64	A	448	LEU	0	-0.019	0.009	20.299	-0.444	-0.444	0.000	0.000	0.000	0.000
65	A	449	PRO	0	0.031	0.010	23.311	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	450	PRO	0	0.001	-0.006	26.897	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	451	THR	0	0.016	0.005	28.135	0.109	0.109	0.000	0.000	0.000	0.000
68	A	452	HIS	0	-0.012	-0.014	27.133	-0.378	-0.378	0.000	0.000	0.000	0.000
69	A	453	TYR	0	-0.048	-0.046	25.652	0.230	0.230	0.000	0.000	0.000	0.000
70	A	454	GLU	-1	-0.752	-0.861	19.643	16.664	16.664	0.000	0.000	0.000	0.000
71	A	455	ILE	0	0.005	-0.002	23.557	0.175	0.175	0.000	0.000	0.000	0.000
72	A	456	LYS	1	0.824	0.909	16.937	-18.459	-18.459	0.000	0.000	0.000	0.000
73	A	457	LEU	0	0.014	0.004	21.114	-0.319	-0.319	0.000	0.000	0.000	0.000
74	A	458	LYS	1	0.787	0.872	18.175	-16.087	-16.087	0.000	0.000	0.000	0.000
75	A	459	GLY	0	0.028	0.025	15.493	1.079	1.079	0.000	0.000	0.000	0.000
76	A	460	ILE	0	-0.034	-0.004	16.314	0.589	0.589	0.000	0.000	0.000	0.000
77	A	461	VAL	0	0.012	-0.005	19.016	-0.440	-0.440	0.000	0.000	0.000	0.000
78	A	462	ILE	0	-0.052	-0.030	21.621	-0.257	-0.257	0.000	0.000	0.000	0.000
79	A	463	GLY	0	0.002	0.000	25.111	-0.668	-0.668	0.000	0.000	0.000	0.000
80	A	464	GLU	-1	-0.959	-0.973	25.526	13.158	13.158	0.000	0.000	0.000	0.000
81	A	465	GLY	0	0.041	0.018	27.348	-0.504	-0.504	0.000	0.000	0.000	0.000
82	A	466	MET	0	-0.054	-0.006	29.268	0.244	0.244	0.000	0.000	0.000	0.000
83	A	467	VAL	0	0.019	-0.002	31.721	-0.280	-0.280	0.000	0.000	0.000	0.000
84	A	468	MET	0	-0.001	0.009	33.948	0.099	0.099	0.000	0.000	0.000	0.000
85	A	469	PRO	0	-0.005	-0.005	33.276	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	470	ASP	-1	-0.863	-0.928	35.687	8.271	8.271	0.000	0.000	0.000	0.000
87	A	471	LYS	1	0.759	0.876	38.974	-8.096	-8.096	0.000	0.000	0.000	0.000
88	A	472	PHE	0	0.038	-0.003	40.400	0.093	0.093	0.000	0.000	0.000	0.000
89	A	473	LEU	0	0.033	0.030	39.565	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	474	ALA	0	0.001	-0.005	42.455	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	475	MET	0	0.025	0.005	43.234	0.125	0.125	0.000	0.000	0.000	0.000
92	A	476	ASN	0	0.067	0.028	47.025	-0.140	-0.140	0.000	0.000	0.000	0.000
93	A	477	THR	0	0.022	0.001	47.956	0.065	0.065	0.000	0.000	0.000	0.000
94	A	478	GLY	0	0.019	0.014	50.559	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	479	PHE	0	-0.062	-0.031	53.431	-0.156	-0.156	0.000	0.000	0.000	0.000
96	A	480	VAL	0	-0.044	-0.001	52.407	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	481	ASN	0	-0.060	-0.024	55.597	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	482	ARG	1	0.797	0.883	57.574	-5.594	-5.594	0.000	0.000	0.000	0.000
99	A	483	GLU	-1	-0.907	-0.956	52.881	6.226	6.226	0.000	0.000	0.000	0.000
100	A	484	ILE	0	-0.062	-0.032	50.122	-0.107	-0.107	0.000	0.000	0.000	0.000
101	A	485	GLU	-1	-0.944	-0.969	51.501	6.164	6.164	0.000	0.000	0.000	0.000
102	A	486	GLY	0	0.002	-0.016	47.513	0.048	0.048	0.000	0.000	0.000	0.000
103	A	487	ILE	0	-0.056	-0.018	41.825	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	488	PRO	0	0.015	0.004	43.827	0.129	0.129	0.000	0.000	0.000	0.000
105	A	489	THR	0	-0.035	-0.020	38.975	0.214	0.214	0.000	0.000	0.000	0.000
106	A	490	LYS	1	0.817	0.897	38.911	-7.664	-7.664	0.000	0.000	0.000	0.000
107	A	491	GLU	-1	-0.773	-0.889	38.354	8.625	8.625	0.000	0.000	0.000	0.000
108	A	492	PRO	0	-0.024	-0.017	33.672	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	493	ALA	0	-0.070	-0.032	34.704	0.276	0.276	0.000	0.000	0.000	0.000
110	A	494	PHE	0	-0.046	-0.038	36.117	0.047	0.047	0.000	0.000	0.000	0.000
111	A	495	GLY	0	0.024	0.027	39.106	-0.106	-0.106	0.000	0.000	0.000	0.000
112	A	496	MET	0	-0.052	-0.015	40.075	-0.251	-0.251	0.000	0.000	0.000	0.000
113	A	497	ASP	-1	-0.830	-0.901	42.564	7.346	7.346	0.000	0.000	0.000	0.000
114	A	498	ALA	0	-0.007	-0.004	42.476	-0.067	-0.067	0.000	0.000	0.000	0.000
115	A	499	LEU	0	0.004	0.013	44.638	0.006	0.006	0.000	0.000	0.000	0.000
116	A	500	TRP	0	0.028	0.009	36.791	0.073	0.073	0.000	0.000	0.000	0.000
117	A	501	ILE	0	0.013	0.000	42.935	-0.158	-0.158	0.000	0.000	0.000	0.000
118	A	502	ASP	-1	-0.786	-0.893	44.223	7.318	7.318	0.000	0.000	0.000	0.000
119	A	503	ALA	0	0.019	-0.001	45.381	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	504	LYS	1	0.870	0.914	46.913	-6.858	-6.858	0.000	0.000	0.000	0.000
121	A	505	ASN	0	0.027	0.012	48.919	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	506	LYS	1	0.866	0.953	44.933	-7.236	-7.236	0.000	0.000	0.000	0.000
123	A	507	GLU	-1	-0.925	-0.945	50.277	5.804	5.804	0.000	0.000	0.000	0.000
124	A	508	GLU	-1	-0.715	-0.852	53.925	5.586	5.586	0.000	0.000	0.000	0.000
125	A	509	ALA	0	-0.014	-0.007	50.700	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	510	ILE	0	-0.003	-0.003	50.415	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	511	ILE	0	-0.040	-0.011	53.674	-0.075	-0.075	0.000	0.000	0.000	0.000
128	A	512	GLN	0	-0.069	-0.033	55.641	-0.151	-0.151	0.000	0.000	0.000	0.000
129	A	513	GLY	0	0.046	0.028	55.278	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	514	TYR	0	-0.015	-0.012	49.226	0.043	0.043	0.000	0.000	0.000	0.000
131	A	515	THR	0	0.003	0.011	46.297	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	516	ILE	0	-0.030	-0.033	45.365	0.091	0.091	0.000	0.000	0.000	0.000
133	A	517	ILE	0	-0.007	-0.002	40.061	0.024	0.024	0.000	0.000	0.000	0.000
134	A	518	ASP	-1	-0.786	-0.862	38.678	8.366	8.366	0.000	0.000	0.000	0.000
135	A	519	PRO	0	0.067	0.014	35.689	0.140	0.140	0.000	0.000	0.000	0.000
136	A	520	SER	0	-0.016	-0.024	33.947	0.336	0.336	0.000	0.000	0.000	0.000
137	A	521	THR	0	0.003	-0.034	34.312	0.246	0.246	0.000	0.000	0.000	0.000
138	A	522	VAL	0	-0.034	0.020	35.078	0.048	0.048	0.000	0.000	0.000	0.000
139	A	523	ILE	0	0.030	0.021	29.485	0.129	0.129	0.000	0.000	0.000	0.000
140	A	524	ALA	0	-0.006	-0.001	31.738	0.254	0.254	0.000	0.000	0.000	0.000
141	A	525	THR	0	0.001	-0.016	33.125	0.013	0.013	0.000	0.000	0.000	0.000
142	A	526	HIS	0	0.042	0.045	30.688	0.110	0.110	0.000	0.000	0.000	0.000
143	A	527	THR	0	-0.008	-0.029	28.017	0.342	0.342	0.000	0.000	0.000	0.000
144	A	528	SER	0	-0.029	-0.016	30.498	0.190	0.190	0.000	0.000	0.000	0.000
145	A	529	GLU	-1	-0.775	-0.887	33.269	8.838	8.838	0.000	0.000	0.000	0.000
146	A	530	LEU	0	-0.008	0.010	27.908	0.033	0.033	0.000	0.000	0.000	0.000
147	A	531	VAL	0	-0.025	-0.030	27.905	0.201	0.201	0.000	0.000	0.000	0.000
148	A	532	LYS	1	0.782	0.885	30.202	-8.723	-8.723	0.000	0.000	0.000	0.000
149	A	533	LYS	1	0.930	0.977	30.970	-10.288	-10.288	0.000	0.000	0.000	0.000
150	A	534	TYR	0	-0.002	-0.004	27.276	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	535	ALA	0	0.012	0.008	28.774	0.333	0.333	0.000	0.000	0.000	0.000
152	A	536	GLU	-1	-0.824	-0.905	30.317	10.116	10.116	0.000	0.000	0.000	0.000
153	A	537	ASP	-1	-0.898	-0.942	24.963	12.720	12.720	0.000	0.000	0.000	0.000
154	A	538	PHE	0	-0.023	-0.022	25.089	0.409	0.409	0.000	0.000	0.000	0.000
155	A	539	ILE	0	0.028	0.042	27.585	-0.080	-0.080	0.000	0.000	0.000	0.000
156	A	540	THR	0	0.043	0.025	24.560	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	541	LYS	1	0.964	0.956	26.152	-12.287	-12.287	0.000	0.000	0.000	0.000
158	A	542	ASP	-1	-0.794	-0.891	26.570	11.353	11.353	0.000	0.000	0.000	0.000
159	A	543	GLU	-1	-0.689	-0.797	28.682	9.930	9.930	0.000	0.000	0.000	0.000
160	A	544	VAL	0	0.002	0.003	30.439	-0.376	-0.376	0.000	0.000	0.000	0.000
161	A	545	LYS	1	0.801	0.888	28.322	-11.371	-11.371	0.000	0.000	0.000	0.000
162	A	546	SER	0	-0.019	-0.013	31.881	-0.265	-0.265	0.000	0.000	0.000	0.000
163	A	547	LEU	0	-0.015	-0.015	33.696	-0.278	-0.278	0.000	0.000	0.000	0.000
164	A	548	LEU	0	0.009	0.020	36.185	-0.272	-0.272	0.000	0.000	0.000	0.000
165	A	549	GLU	-1	-0.799	-0.890	34.956	8.883	8.883	0.000	0.000	0.000	0.000
166	A	550	ARG	1	0.742	0.835	32.475	-9.741	-9.741	0.000	0.000	0.000	0.000
167	A	551	LEU	0	0.042	0.030	38.643	-0.118	-0.118	0.000	0.000	0.000	0.000
168	A	552	ALA	0	-0.013	-0.018	41.143	-0.216	-0.216	0.000	0.000	0.000	0.000
169	A	553	LYS	1	0.749	0.855	38.139	-8.440	-8.440	0.000	0.000	0.000	0.000
170	A	554	ASP	-1	-0.883	-0.949	44.158	7.020	7.020	0.000	0.000	0.000	0.000
171	A	555	TYR	0	0.011	0.018	45.958	-0.233	-0.233	0.000	0.000	0.000	0.000
172	A	556	PRO	0	0.007	0.004	45.312	0.062	0.062	0.000	0.000	0.000	0.000
173	A	557	THR	0	-0.012	-0.025	46.163	0.100	0.100	0.000	0.000	0.000	0.000
174	A	558	ILE	0	0.029	0.030	45.994	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	559	VAL	0	0.009	0.007	41.768	0.089	0.089	0.000	0.000	0.000	0.000
176	A	560	GLU	-1	-0.852	-0.907	42.902	7.568	7.568	0.000	0.000	0.000	0.000
177	A	561	GLU	-1	-0.812	-0.884	45.063	6.522	6.522	0.000	0.000	0.000	0.000
178	A	562	SER	0	0.016	-0.008	42.546	0.039	0.039	0.000	0.000	0.000	0.000
179	A	563	LYS	1	0.749	0.863	40.548	-7.480	-7.480	0.000	0.000	0.000	0.000
180	A	564	LYS	1	0.754	0.867	42.226	-6.459	-6.459	0.000	0.000	0.000	0.000
181	A	565	ILE	0	-0.013	0.011	41.560	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	566	PRO	0	0.007	-0.001	38.684	0.222	0.222	0.000	0.000	0.000	0.000
183	A	567	THR	0	0.051	0.013	34.879	0.078	0.078	0.000	0.000	0.000	0.000
184	A	568	GLY	0	-0.043	-0.016	34.038	0.163	0.163	0.000	0.000	0.000	0.000
185	A	569	ALA	0	0.038	0.023	35.004	0.116	0.116	0.000	0.000	0.000	0.000
186	A	570	ILE	0	0.025	0.018	37.569	0.029	0.029	0.000	0.000	0.000	0.000
187	A	571	ARG	1	0.851	0.912	28.070	-10.971	-10.971	0.000	0.000	0.000	0.000
188	A	572	SER	0	0.021	0.009	34.680	0.154	0.154	0.000	0.000	0.000	0.000
189	A	573	VAL	0	0.014	0.015	35.602	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	574	LEU	0	-0.026	-0.015	35.517	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	575	GLN	0	-0.052	-0.042	29.342	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	576	ALA	0	0.024	0.011	34.520	0.016	0.016	0.000	0.000	0.000	0.000
193	A	577	LEU	0	-0.004	-0.002	37.496	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	578	LEU	0	-0.009	-0.006	33.765	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	579	HIS	1	0.761	0.861	33.662	-9.360	-9.360	0.000	0.000	0.000	0.000
196	A	580	GLU	-1	-0.809	-0.854	35.882	7.743	7.743	0.000	0.000	0.000	0.000
197	A	581	LYS	1	0.837	0.897	37.065	-8.839	-8.839	0.000	0.000	0.000	0.000
198	A	582	ILE	0	-0.001	0.004	38.846	-0.176	-0.176	0.000	0.000	0.000	0.000
199	A	583	PRO	0	-0.083	-0.045	39.431	0.181	0.181	0.000	0.000	0.000	0.000
200	A	584	ILE	0	0.036	0.015	35.290	-0.155	-0.155	0.000	0.000	0.000	0.000
201	A	585	LYS	1	0.844	0.913	39.758	-7.719	-7.719	0.000	0.000	0.000	0.000
202	A	586	ASP	-1	-0.864	-0.892	41.074	6.903	6.903	0.000	0.000	0.000	0.000
203	A	587	MET	0	0.034	-0.001	38.662	0.014	0.014	0.000	0.000	0.000	0.000
204	A	588	LEU	0	-0.007	0.026	42.465	0.013	0.013	0.000	0.000	0.000	0.000
205	A	589	THR	0	0.040	-0.008	46.050	-0.087	-0.087	0.000	0.000	0.000	0.000
206	A	590	ILE	0	-0.046	0.000	41.033	-0.037	-0.037	0.000	0.000	0.000	0.000
207	A	591	LEU	0	0.003	-0.002	40.593	0.018	0.018	0.000	0.000	0.000	0.000
208	A	592	GLU	-1	-0.891	-0.929	44.409	6.415	6.415	0.000	0.000	0.000	0.000
209	A	593	THR	0	-0.038	-0.037	47.000	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	594	ILE	0	-0.013	-0.021	41.340	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	595	THR	0	-0.038	-0.044	45.595	0.024	0.024	0.000	0.000	0.000	0.000
212	A	596	ASP	-1	-0.828	-0.887	47.299	6.214	6.214	0.000	0.000	0.000	0.000
213	A	597	ILE	0	-0.032	-0.017	48.674	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	598	ALA	0	-0.002	0.010	44.712	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	599	PRO	0	-0.001	-0.015	46.713	0.026	0.026	0.000	0.000	0.000	0.000
216	A	600	LEU	0	-0.040	-0.012	48.919	-0.084	-0.084	0.000	0.000	0.000	0.000
217	A	601	VAL	0	-0.019	0.001	46.661	-0.078	-0.078	0.000	0.000	0.000	0.000
218	A	602	GLN	0	-0.027	-0.012	46.073	0.074	0.074	0.000	0.000	0.000	0.000
219	A	603	ASN	0	-0.011	-0.026	42.265	0.171	0.171	0.000	0.000	0.000	0.000
220	A	604	ASP	-1	-0.769	-0.856	42.338	7.531	7.531	0.000	0.000	0.000	0.000
221	A	605	VAL	0	0.047	0.009	38.347	-0.083	-0.083	0.000	0.000	0.000	0.000
222	A	606	ASN	0	-0.049	0.004	41.612	0.154	0.154	0.000	0.000	0.000	0.000
223	A	607	ILE	0	0.019	-0.005	43.728	-0.079	-0.079	0.000	0.000	0.000	0.000
224	A	608	LEU	0	-0.021	-0.006	43.125	-0.091	-0.091	0.000	0.000	0.000	0.000
225	A	609	THR	0	0.000	-0.012	41.464	0.036	0.036	0.000	0.000	0.000	0.000
226	A	610	GLU	-1	-0.779	-0.864	43.651	7.117	7.117	0.000	0.000	0.000	0.000
227	A	611	GLN	0	-0.028	-0.015	47.038	-0.171	-0.171	0.000	0.000	0.000	0.000
228	A	612	VAL	0	-0.007	-0.002	43.509	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	613	ARG	1	0.815	0.874	42.998	-7.397	-7.397	0.000	0.000	0.000	0.000
230	A	614	ALA	0	-0.015	-0.005	46.843	-0.077	-0.077	0.000	0.000	0.000	0.000
231	A	615	ARG	1	0.817	0.896	49.379	-6.493	-6.493	0.000	0.000	0.000	0.000
232	A	616	LEU	0	-0.006	0.010	44.300	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	617	SER	0	0.055	0.043	48.523	0.087	0.087	0.000	0.000	0.000	0.000
234	A	618	ARG	1	0.988	0.992	50.575	-6.313	-6.313	0.000	0.000	0.000	0.000
235	A	619	VAL	0	-0.026	-0.011	44.619	0.029	0.029	0.000	0.000	0.000	0.000
236	A	620	ILE	0	0.042	0.024	45.613	0.124	0.124	0.000	0.000	0.000	0.000
237	A	621	THR	0	0.009	0.005	47.169	0.020	0.020	0.000	0.000	0.000	0.000
238	A	622	ASN	0	-0.073	-0.037	48.297	-0.142	-0.142	0.000	0.000	0.000	0.000
239	A	623	ALA	0	-0.046	-0.014	43.243	0.051	0.051	0.000	0.000	0.000	0.000
240	A	624	PHE	0	0.016	0.006	41.869	0.164	0.164	0.000	0.000	0.000	0.000
241	A	625	LYS	1	0.779	0.881	46.378	-6.495	-6.495	0.000	0.000	0.000	0.000
242	A	626	SER	0	0.008	0.009	47.416	0.161	0.161	0.000	0.000	0.000	0.000
243	A	627	GLU	-1	-0.913	-0.970	48.129	6.656	6.656	0.000	0.000	0.000	0.000
244	A	628	ASP	-1	-0.799	-0.877	49.802	6.050	6.050	0.000	0.000	0.000	0.000
245	A	629	GLY	0	-0.008	-0.003	52.256	-0.137	-0.137	0.000	0.000	0.000	0.000
246	A	630	ARG	1	0.734	0.843	53.174	-5.884	-5.884	0.000	0.000	0.000	0.000
247	A	631	LEU	0	0.011	0.026	49.624	0.114	0.114	0.000	0.000	0.000	0.000
248	A	632	LYS	1	0.811	0.876	50.631	-6.366	-6.366	0.000	0.000	0.000	0.000
249	A	633	PHE	0	-0.039	-0.018	50.323	0.127	0.127	0.000	0.000	0.000	0.000
250	A	634	LEU	0	0.009	0.026	50.146	-0.120	-0.120	0.000	0.000	0.000	0.000
251	A	635	THR	0	0.009	0.003	53.048	0.056	0.056	0.000	0.000	0.000	0.000
252	A	636	PHE	0	0.027	0.010	50.454	0.032	0.032	0.000	0.000	0.000	0.000
253	A	637	SER	0	0.051	0.029	56.209	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	638	THR	0	0.029	-0.009	59.323	0.031	0.031	0.000	0.000	0.000	0.000
255	A	639	ASP	-1	-0.905	-0.944	61.324	5.182	5.182	0.000	0.000	0.000	0.000
256	A	640	SER	0	0.007	-0.009	56.505	0.060	0.060	0.000	0.000	0.000	0.000
257	A	641	GLU	-1	-0.899	-0.942	56.631	5.754	5.754	0.000	0.000	0.000	0.000
258	A	642	GLN	0	0.001	-0.007	57.474	0.032	0.032	0.000	0.000	0.000	0.000
259	A	643	PHE	0	-0.024	-0.003	54.378	0.014	0.014	0.000	0.000	0.000	0.000
260	A	644	LEU	0	0.020	-0.002	51.748	0.066	0.066	0.000	0.000	0.000	0.000
261	A	645	LEU	0	0.009	-0.002	54.545	0.079	0.079	0.000	0.000	0.000	0.000
262	A	646	ASN	0	-0.056	-0.019	56.691	0.052	0.052	0.000	0.000	0.000	0.000
263	A	647	LYS	1	0.819	0.912	53.495	-5.965	-5.965	0.000	0.000	0.000	0.000
264	A	648	LEU	0	0.012	0.029	50.666	0.139	0.139	0.000	0.000	0.000	0.000
265	A	649	ARG	1	0.777	0.879	50.897	-6.104	-6.104	0.000	0.000	0.000	0.000
266	A	650	GLU	-1	-0.769	-0.878	49.657	6.569	6.569	0.000	0.000	0.000	0.000
267	A	651	ASN	0	-0.049	-0.019	47.128	-0.085	-0.085	0.000	0.000	0.000	0.000
268	A	652	GLY	0	0.014	0.003	47.012	0.175	0.175	0.000	0.000	0.000	0.000
269	A	653	THR	0	-0.018	-0.032	45.361	-0.100	-0.100	0.000	0.000	0.000	0.000
270	A	654	SER	0	-0.012	0.005	44.082	0.122	0.122	0.000	0.000	0.000	0.000
271	A	655	LYS	1	0.801	0.890	45.726	-6.508	-6.508	0.000	0.000	0.000	0.000
272	A	656	SER	0	-0.023	-0.010	46.071	0.158	0.158	0.000	0.000	0.000	0.000
273	A	657	LEU	0	0.033	0.008	47.559	-0.168	-0.168	0.000	0.000	0.000	0.000
274	A	658	LEU	0	-0.022	-0.007	48.795	0.111	0.111	0.000	0.000	0.000	0.000
275	A	659	LEU	0	-0.037	-0.016	49.051	-0.158	-0.158	0.000	0.000	0.000	0.000
276	A	660	ASN	0	0.002	-0.001	49.752	0.174	0.174	0.000	0.000	0.000	0.000
277	A	661	VAL	0	0.049	0.005	47.618	0.018	0.018	0.000	0.000	0.000	0.000
278	A	662	GLY	0	0.041	0.027	49.743	0.059	0.059	0.000	0.000	0.000	0.000
279	A	663	GLU	-1	-0.802	-0.893	52.636	5.976	5.976	0.000	0.000	0.000	0.000
280	A	664	LEU	0	0.003	0.002	44.824	0.000	0.000	0.000	0.000	0.000	0.000
281	A	665	GLN	0	-0.037	-0.022	48.124	0.190	0.190	0.000	0.000	0.000	0.000
282	A	666	LYS	1	0.861	0.921	49.657	-6.002	-6.002	0.000	0.000	0.000	0.000
283	A	667	LEU	0	-0.015	-0.003	48.419	-0.039	-0.039	0.000	0.000	0.000	0.000
284	A	668	ILE	0	0.025	0.004	44.239	0.037	0.037	0.000	0.000	0.000	0.000
285	A	669	GLU	-1	-0.812	-0.862	47.681	6.353	6.353	0.000	0.000	0.000	0.000
286	A	670	GLY	0	0.036	0.025	50.102	0.002	0.002	0.000	0.000	0.000	0.000
287	A	671	VAL	0	-0.019	-0.027	46.926	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	672	SER	0	-0.039	-0.034	45.781	0.035	0.035	0.000	0.000	0.000	0.000
289	A	673	GLU	-1	-0.905	-0.957	47.257	6.286	6.286	0.000	0.000	0.000	0.000
290	A	674	GLU	-1	-0.870	-0.927	50.262	5.998	5.998	0.000	0.000	0.000	0.000
291	A	675	ALA	0	0.019	-0.003	45.742	0.003	0.003	0.000	0.000	0.000	0.000
292	A	676	MET	0	-0.026	-0.005	46.682	0.083	0.083	0.000	0.000	0.000	0.000
293	A	677	LYS	1	0.867	0.914	47.631	-6.084	-6.084	0.000	0.000	0.000	0.000
294	A	678	VAL	0	-0.055	-0.025	47.982	-0.095	-0.095	0.000	0.000	0.000	0.000
295	A	679	LEU	0	0.031	0.015	43.097	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	680	GLN	0	-0.023	-0.024	46.822	-0.035	-0.035	0.000	0.000	0.000	0.000
297	A	681	LYS	1	0.861	0.945	49.364	-6.138	-6.138	0.000	0.000	0.000	0.000
298	A	682	GLY	0	0.016	0.024	47.598	-0.069	-0.069	0.000	0.000	0.000	0.000
299	A	683	ILE	0	-0.062	-0.033	47.758	0.004	0.004	0.000	0.000	0.000	0.000
300	A	684	ALA	0	0.030	0.019	42.581	0.069	0.069	0.000	0.000	0.000	0.000
301	A	685	PRO	0	-0.005	-0.006	41.491	0.010	0.010	0.000	0.000	0.000	0.000
302	A	686	VAL	0	0.035	0.020	43.391	-0.191	-0.191	0.000	0.000	0.000	0.000
303	A	687	ILE	0	-0.007	0.000	45.148	0.136	0.136	0.000	0.000	0.000	0.000
304	A	688	LEU	0	-0.018	-0.007	47.539	-0.172	-0.172	0.000	0.000	0.000	0.000
305	A	689	ILE	0	-0.009	-0.006	49.586	0.076	0.076	0.000	0.000	0.000	0.000
306	A	690	VAL	0	-0.027	-0.012	50.806	-0.096	-0.096	0.000	0.000	0.000	0.000
307	A	691	GLU	-1	-0.756	-0.875	53.658	5.883	5.883	0.000	0.000	0.000	0.000
308	A	692	PRO	0	-0.002	-0.025	52.203	0.125	0.125	0.000	0.000	0.000	0.000
309	A	693	ASN	0	-0.075	-0.047	51.112	0.200	0.200	0.000	0.000	0.000	0.000
310	A	694	LEU	0	0.016	0.000	51.076	0.107	0.107	0.000	0.000	0.000	0.000
311	A	695	ARG	1	0.644	0.775	43.558	-7.166	-7.166	0.000	0.000	0.000	0.000
312	A	696	LYS	1	0.915	0.943	40.242	-7.890	-7.890	0.000	0.000	0.000	0.000
313	A	697	ALA	0	0.012	0.014	44.441	0.166	0.166	0.000	0.000	0.000	0.000
314	A	698	LEU	0	0.017	-0.001	45.693	0.100	0.100	0.000	0.000	0.000	0.000
315	A	699	SER	0	-0.017	-0.029	42.316	0.184	0.184	0.000	0.000	0.000	0.000
316	A	700	ASN	0	0.031	0.024	40.874	0.219	0.219	0.000	0.000	0.000	0.000
317	A	701	GLN	0	0.009	0.002	41.194	0.304	0.304	0.000	0.000	0.000	0.000
318	A	702	MET	0	-0.018	0.000	42.753	0.014	0.014	0.000	0.000	0.000	0.000
319	A	703	GLU	-1	-0.836	-0.896	36.398	9.098	9.098	0.000	0.000	0.000	0.000
320	A	704	GLN	0	-0.086	-0.049	37.504	0.275	0.275	0.000	0.000	0.000	0.000
321	A	705	ALA	0	-0.035	-0.012	38.664	0.130	0.130	0.000	0.000	0.000	0.000
322	A	706	ARG	1	0.888	0.945	32.834	-9.657	-9.657	0.000	0.000	0.000	0.000
323	A	707	ILE	0	0.012	0.015	38.298	0.036	0.036	0.000	0.000	0.000	0.000
324	A	708	ASP	-1	-0.847	-0.914	38.091	8.646	8.646	0.000	0.000	0.000	0.000
325	A	709	VAL	0	-0.022	-0.007	40.070	-0.172	-0.172	0.000	0.000	0.000	0.000
326	A	710	VAL	0	-0.016	0.003	42.154	0.159	0.159	0.000	0.000	0.000	0.000
327	A	711	VAL	0	-0.009	-0.001	43.984	-0.206	-0.206	0.000	0.000	0.000	0.000
328	A	712	LEU	0	0.021	0.008	46.254	0.096	0.096	0.000	0.000	0.000	0.000
329	A	713	SER	0	0.019	0.005	48.836	-0.152	-0.152	0.000	0.000	0.000	0.000
330	A	714	HIS	0	0.062	0.011	51.613	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	715	ALA	0	-0.037	-0.011	53.066	-0.070	-0.070	0.000	0.000	0.000	0.000
332	A	716	GLU	-1	-0.774	-0.865	48.035	6.948	6.948	0.000	0.000	0.000	0.000
333	A	717	LEU	0	-0.032	-0.010	51.435	0.086	0.086	0.000	0.000	0.000	0.000
334	A	718	ASP	-1	-0.787	-0.886	53.599	5.864	5.864	0.000	0.000	0.000	0.000
335	A	719	PRO	0	0.004	-0.002	55.291	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	720	ASN	0	-0.103	-0.057	57.315	-0.181	-0.181	0.000	0.000	0.000	0.000
337	A	721	SER	0	-0.038	-0.023	54.553	0.062	0.062	0.000	0.000	0.000	0.000
338	A	722	ASN	0	-0.024	-0.004	56.433	-0.145	-0.145	0.000	0.000	0.000	0.000
339	A	723	PHE	0	0.013	-0.001	53.624	0.143	0.143	0.000	0.000	0.000	0.000
340	A	724	GLU	-1	-0.797	-0.889	55.210	5.775	5.775	0.000	0.000	0.000	0.000
341	A	725	ALA	0	0.015	0.020	55.117	0.122	0.122	0.000	0.000	0.000	0.000
342	A	726	LEU	0	-0.010	-0.014	51.578	-0.081	-0.081	0.000	0.000	0.000	0.000
343	A	727	GLY	0	0.004	-0.003	55.625	-0.028	-0.028	0.000	0.000	0.000	0.000
344	A	728	THR	0	-0.065	-0.037	56.360	-0.011	-0.011	0.000	0.000	0.000	0.000
345	A	729	ILE	0	0.030	0.028	51.064	-0.045	-0.045	0.000	0.000	0.000	0.000
346	A	730	HIS	0	-0.013	-0.009	55.276	-0.096	-0.096	0.000	0.000	0.000	0.000
347	A	731	ILE	0	-0.011	0.001	53.519	0.055	0.055	0.000	0.000	0.000	0.000
348	A	732	ASN	0	-0.018	-0.004	56.154	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:385:GLU)