FMO DATABASE

FMODB ID: MVZQZ

Calculation Name: 3O3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O3V

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5178289.604175
FMO2-HF: Nuclear repulsion	5050335.815786
FMO2-HF: Total energy	-127953.788389
FMO2-MP2: Total energy	-128328.785397

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:41:GLU)

Summations of interaction energy for fragment #1(A:41: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.
-64.472	-60.728	0.031	-1.688	-2.088	0.008

Interaction energy analysis for fragmet #1(A:41:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.852 / q_NPA : -0.924

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	43	LEU	0	0.034	0.020	3.800	0.853	2.830	-0.021	-1.036	-0.921	0.005
4	A	44	SER	0	0.039	0.003	6.584	-0.781	-0.781	0.000	0.000	0.000	0.000
5	A	45	THR	0	-0.002	-0.002	3.897	-6.588	-5.934	0.012	-0.290	-0.376	0.002
6	A	46	LEU	0	0.019	0.025	4.494	-2.307	-2.169	-0.001	-0.009	-0.127	0.000
7	A	47	ILE	0	0.019	-0.001	5.951	-3.294	-3.294	0.000	0.000	0.000	0.000
8	A	48	HIS	0	-0.019	-0.008	9.357	-2.223	-2.223	0.000	0.000	0.000	0.000
9	A	49	GLN	0	-0.027	-0.026	7.679	-0.495	-0.495	0.000	0.000	0.000	0.000
10	A	50	ARG	1	0.840	0.882	9.535	-28.504	-28.504	0.000	0.000	0.000	0.000
11	A	51	MET	0	-0.026	0.007	11.419	-1.654	-1.654	0.000	0.000	0.000	0.000
12	A	52	GLN	0	-0.025	-0.005	12.693	-0.977	-0.977	0.000	0.000	0.000	0.000
13	A	53	GLU	-1	-0.849	-0.908	12.053	22.498	22.498	0.000	0.000	0.000	0.000
14	A	54	ALA	0	-0.042	-0.025	15.051	-1.223	-1.223	0.000	0.000	0.000	0.000
15	A	55	LYS	1	0.843	0.922	17.221	-18.096	-18.096	0.000	0.000	0.000	0.000
16	A	56	VAL	0	0.027	0.003	18.012	-0.835	-0.835	0.000	0.000	0.000	0.000
17	A	57	PRO	0	-0.053	-0.019	19.846	0.506	0.506	0.000	0.000	0.000	0.000
18	A	58	ALA	0	0.010	0.021	21.103	0.277	0.277	0.000	0.000	0.000	0.000
19	A	59	LEU	0	0.000	-0.009	14.423	0.059	0.059	0.000	0.000	0.000	0.000
20	A	60	SER	0	-0.008	-0.004	18.360	0.267	0.267	0.000	0.000	0.000	0.000
21	A	61	VAL	0	-0.004	-0.006	13.736	-0.117	-0.117	0.000	0.000	0.000	0.000
22	A	62	SER	0	-0.041	-0.044	16.736	0.260	0.260	0.000	0.000	0.000	0.000
23	A	63	VAL	0	0.001	-0.003	12.611	0.043	0.043	0.000	0.000	0.000	0.000
24	A	64	THR	0	-0.014	-0.007	15.810	0.210	0.210	0.000	0.000	0.000	0.000
25	A	65	ILE	0	0.068	0.021	13.741	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	66	LYS	1	0.916	0.957	17.029	-14.454	-14.454	0.000	0.000	0.000	0.000
27	A	67	GLY	0	0.025	0.019	19.827	-0.223	-0.223	0.000	0.000	0.000	0.000
28	A	68	VAL	0	-0.022	0.013	16.234	-0.241	-0.241	0.000	0.000	0.000	0.000
29	A	69	ARG	1	0.870	0.923	17.656	-12.931	-12.931	0.000	0.000	0.000	0.000
30	A	70	GLN	0	-0.007	0.019	11.532	0.793	0.793	0.000	0.000	0.000	0.000
31	A	71	ARG	1	0.870	0.894	15.929	-13.029	-13.029	0.000	0.000	0.000	0.000
32	A	72	PHE	0	-0.050	-0.036	10.843	1.019	1.019	0.000	0.000	0.000	0.000
33	A	73	VAL	0	0.023	0.028	15.679	-0.369	-0.369	0.000	0.000	0.000	0.000
34	A	74	TYR	0	0.010	-0.005	12.377	0.852	0.852	0.000	0.000	0.000	0.000
35	A	75	GLY	0	0.048	0.022	18.301	-0.466	-0.466	0.000	0.000	0.000	0.000
36	A	76	VAL	0	-0.027	-0.015	20.846	-0.309	-0.309	0.000	0.000	0.000	0.000
37	A	77	ALA	0	0.020	0.012	24.597	0.081	0.081	0.000	0.000	0.000	0.000
38	A	78	ASP	-1	-0.769	-0.855	26.820	9.533	9.533	0.000	0.000	0.000	0.000
39	A	79	VAL	0	-0.032	-0.027	26.481	0.111	0.111	0.000	0.000	0.000	0.000
40	A	80	ALA	0	-0.018	0.003	28.993	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	81	SER	0	-0.045	-0.056	32.610	-0.084	-0.084	0.000	0.000	0.000	0.000
42	A	82	GLN	0	-0.032	-0.012	29.009	0.215	0.215	0.000	0.000	0.000	0.000
43	A	83	LYS	1	0.950	0.999	29.217	-9.572	-9.572	0.000	0.000	0.000	0.000
44	A	84	ALA	0	0.041	0.002	25.030	0.314	0.314	0.000	0.000	0.000	0.000
45	A	85	ASN	0	-0.047	-0.024	20.787	-0.928	-0.928	0.000	0.000	0.000	0.000
46	A	86	THR	0	-0.002	-0.005	23.674	0.167	0.167	0.000	0.000	0.000	0.000
47	A	87	LEU	0	0.015	-0.008	22.330	0.139	0.139	0.000	0.000	0.000	0.000
48	A	88	ASP	-1	-0.893	-0.950	25.415	10.185	10.185	0.000	0.000	0.000	0.000
49	A	89	THR	0	-0.107	-0.034	25.727	-0.285	-0.285	0.000	0.000	0.000	0.000
50	A	90	VAL	0	0.012	0.003	27.207	0.241	0.241	0.000	0.000	0.000	0.000
51	A	91	TYR	0	-0.023	-0.029	22.946	0.259	0.259	0.000	0.000	0.000	0.000
52	A	92	GLU	-1	-0.787	-0.864	27.803	9.272	9.272	0.000	0.000	0.000	0.000
53	A	93	LEU	0	0.002	-0.020	26.363	0.453	0.453	0.000	0.000	0.000	0.000
54	A	94	GLY	0	0.071	0.040	27.134	0.346	0.346	0.000	0.000	0.000	0.000
55	A	95	SER	0	-0.033	-0.008	28.018	-0.363	-0.363	0.000	0.000	0.000	0.000
56	A	96	MET	0	-0.036	0.018	23.016	0.022	0.022	0.000	0.000	0.000	0.000
57	A	97	SER	0	-0.006	-0.019	27.775	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	98	LYS	1	0.836	0.920	31.030	-9.690	-9.690	0.000	0.000	0.000	0.000
59	A	99	ALA	0	0.039	0.039	29.225	-0.258	-0.258	0.000	0.000	0.000	0.000
60	A	100	PHE	0	-0.022	-0.013	29.012	-0.201	-0.201	0.000	0.000	0.000	0.000
61	A	101	THR	0	-0.001	-0.021	33.606	-0.267	-0.267	0.000	0.000	0.000	0.000
62	A	102	GLY	0	0.015	0.004	34.796	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	103	LEU	0	-0.016	0.002	33.374	-0.171	-0.171	0.000	0.000	0.000	0.000
64	A	104	VAL	0	0.011	0.003	35.905	-0.204	-0.204	0.000	0.000	0.000	0.000
65	A	105	VAL	0	0.018	0.009	39.046	-0.222	-0.222	0.000	0.000	0.000	0.000
66	A	106	GLN	0	-0.011	-0.023	37.019	-0.318	-0.318	0.000	0.000	0.000	0.000
67	A	107	ILE	0	-0.018	-0.001	38.070	-0.127	-0.127	0.000	0.000	0.000	0.000
68	A	108	LEU	0	-0.013	-0.006	41.397	-0.182	-0.182	0.000	0.000	0.000	0.000
69	A	109	ILE	0	-0.014	-0.013	41.614	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	110	GLN	0	-0.073	-0.025	41.992	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	111	GLU	-1	-0.859	-0.907	44.102	6.636	6.636	0.000	0.000	0.000	0.000
72	A	112	GLY	0	-0.044	-0.008	47.091	-0.158	-0.158	0.000	0.000	0.000	0.000
73	A	113	ARG	1	0.843	0.910	47.743	-6.392	-6.392	0.000	0.000	0.000	0.000
74	A	114	LEU	0	-0.020	0.014	44.226	-0.048	-0.048	0.000	0.000	0.000	0.000
75	A	115	ARG	1	0.957	0.967	46.378	-6.095	-6.095	0.000	0.000	0.000	0.000
76	A	116	GLN	0	0.028	0.006	40.454	0.101	0.101	0.000	0.000	0.000	0.000
77	A	117	GLY	0	0.008	-0.001	44.811	0.023	0.023	0.000	0.000	0.000	0.000
78	A	118	ASP	-1	-0.789	-0.878	47.952	6.165	6.165	0.000	0.000	0.000	0.000
79	A	119	ASP	-1	-0.828	-0.929	48.652	6.084	6.084	0.000	0.000	0.000	0.000
80	A	120	ILE	0	-0.003	-0.006	46.176	0.020	0.020	0.000	0.000	0.000	0.000
81	A	121	ILE	0	-0.049	-0.027	49.477	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	122	THR	0	-0.036	-0.016	52.838	-0.052	-0.052	0.000	0.000	0.000	0.000
83	A	123	TYR	0	-0.033	-0.032	48.967	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	124	LEU	0	-0.033	-0.024	46.877	0.029	0.029	0.000	0.000	0.000	0.000
85	A	125	PRO	0	0.050	0.042	51.363	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	126	GLU	-1	-0.882	-0.955	52.650	5.822	5.822	0.000	0.000	0.000	0.000
87	A	127	MET	0	-0.019	0.025	46.784	0.020	0.020	0.000	0.000	0.000	0.000
88	A	128	ARG	1	0.834	0.920	51.845	-5.607	-5.607	0.000	0.000	0.000	0.000
89	A	129	LEU	0	0.051	0.030	46.759	0.049	0.049	0.000	0.000	0.000	0.000
90	A	130	ASN	0	0.025	0.022	50.684	-0.161	-0.161	0.000	0.000	0.000	0.000
91	A	131	TYR	0	-0.002	0.033	47.584	0.105	0.105	0.000	0.000	0.000	0.000
92	A	132	GLN	0	-0.021	-0.017	50.603	-0.215	-0.215	0.000	0.000	0.000	0.000
93	A	133	GLY	0	0.018	0.015	53.086	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	134	LYS	1	0.941	0.970	55.716	-5.573	-5.573	0.000	0.000	0.000	0.000
95	A	135	PRO	0	0.047	0.012	54.055	0.097	0.097	0.000	0.000	0.000	0.000
96	A	136	ALA	0	-0.048	-0.031	49.816	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	137	SER	0	-0.020	-0.007	51.434	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	138	LEU	0	-0.001	-0.010	45.312	0.113	0.113	0.000	0.000	0.000	0.000
99	A	139	THR	0	0.011	0.003	45.817	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	140	VAL	0	0.022	-0.001	43.006	0.160	0.160	0.000	0.000	0.000	0.000
101	A	141	ALA	0	0.034	0.005	41.605	0.214	0.214	0.000	0.000	0.000	0.000
102	A	142	ASP	-1	-0.781	-0.871	40.545	7.210	7.210	0.000	0.000	0.000	0.000
103	A	143	PHE	0	-0.037	-0.027	40.310	0.198	0.198	0.000	0.000	0.000	0.000
104	A	144	LEU	0	0.003	0.008	37.595	0.230	0.230	0.000	0.000	0.000	0.000
105	A	145	TYR	0	0.009	0.021	35.653	0.236	0.236	0.000	0.000	0.000	0.000
106	A	146	HIS	0	-0.024	0.009	33.516	0.028	0.028	0.000	0.000	0.000	0.000
107	A	147	THR	0	0.011	0.010	37.292	0.118	0.118	0.000	0.000	0.000	0.000
108	A	148	SER	0	-0.007	-0.015	40.115	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	149	GLY	0	0.054	0.023	41.035	-0.173	-0.173	0.000	0.000	0.000	0.000
110	A	150	LEU	0	-0.011	-0.010	40.925	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	151	PRO	0	0.024	0.023	40.535	0.223	0.223	0.000	0.000	0.000	0.000
112	A	152	PHE	0	0.035	0.025	33.712	0.050	0.050	0.000	0.000	0.000	0.000
113	A	153	SER	0	0.007	0.001	38.800	0.130	0.130	0.000	0.000	0.000	0.000
114	A	154	THR	0	-0.040	-0.039	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	155	LEU	0	-0.019	0.003	33.886	-0.048	-0.048	0.000	0.000	0.000	0.000
116	A	156	ALA	0	0.060	0.025	38.294	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	157	ARG	1	0.790	0.878	39.840	-6.817	-6.817	0.000	0.000	0.000	0.000
118	A	158	LEU	0	-0.015	-0.023	39.946	-0.131	-0.131	0.000	0.000	0.000	0.000
119	A	159	GLU	-1	-0.945	-0.984	35.507	8.665	8.665	0.000	0.000	0.000	0.000
120	A	160	ASN	0	-0.021	-0.002	39.249	0.030	0.030	0.000	0.000	0.000	0.000
121	A	161	PRO	0	0.001	-0.005	41.523	-0.103	-0.103	0.000	0.000	0.000	0.000
122	A	162	MET	0	-0.061	-0.020	43.987	-0.162	-0.162	0.000	0.000	0.000	0.000
123	A	163	PRO	0	0.005	0.002	47.510	0.002	0.002	0.000	0.000	0.000	0.000
124	A	164	GLY	0	0.040	0.019	49.790	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	165	SER	0	-0.024	-0.017	48.857	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	166	ALA	0	0.050	0.055	48.689	0.119	0.119	0.000	0.000	0.000	0.000
127	A	167	VAL	0	0.090	0.023	43.839	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	168	ALA	0	0.022	0.012	46.872	0.023	0.023	0.000	0.000	0.000	0.000
129	A	169	GLN	0	0.015	-0.009	49.556	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	170	GLN	0	-0.028	0.000	44.449	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	171	LEU	0	-0.015	-0.021	43.654	0.063	0.063	0.000	0.000	0.000	0.000
132	A	172	ARG	1	0.878	0.941	47.840	-5.608	-5.608	0.000	0.000	0.000	0.000
133	A	173	ASN	0	-0.085	-0.046	51.455	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	174	GLU	-1	-0.783	-0.855	45.591	6.773	6.773	0.000	0.000	0.000	0.000
135	A	175	ASN	0	-0.030	-0.030	48.395	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	176	LEU	0	-0.010	-0.015	45.341	0.131	0.131	0.000	0.000	0.000	0.000
137	A	177	LEU	0	-0.017	-0.018	40.381	-0.075	-0.075	0.000	0.000	0.000	0.000
138	A	178	PHE	0	-0.075	-0.050	39.518	0.002	0.002	0.000	0.000	0.000	0.000
139	A	179	ALA	0	0.035	0.019	45.106	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	180	PRO	0	0.008	-0.004	44.726	0.141	0.141	0.000	0.000	0.000	0.000
141	A	181	GLY	0	0.040	0.008	42.615	-0.097	-0.097	0.000	0.000	0.000	0.000
142	A	182	ALA	0	-0.062	-0.009	42.683	0.077	0.077	0.000	0.000	0.000	0.000
143	A	183	LYS	1	0.931	0.951	38.652	-7.743	-7.743	0.000	0.000	0.000	0.000
144	A	184	PHE	0	0.054	0.038	31.104	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	185	SER	0	-0.046	-0.030	35.308	0.150	0.150	0.000	0.000	0.000	0.000
146	A	186	TYR	0	-0.026	-0.002	30.414	-0.160	-0.160	0.000	0.000	0.000	0.000
147	A	187	ALA	0	0.034	0.015	33.938	0.011	0.011	0.000	0.000	0.000	0.000
148	A	188	SER	0	0.009	-0.016	33.523	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	189	ALA	0	0.066	0.033	35.174	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	190	ASN	0	0.022	0.032	37.111	-0.392	-0.392	0.000	0.000	0.000	0.000
151	A	191	TYR	0	0.002	-0.052	35.033	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	192	ASP	-1	-0.737	-0.859	37.940	8.046	8.046	0.000	0.000	0.000	0.000
153	A	193	VAL	0	-0.021	-0.003	40.268	-0.177	-0.177	0.000	0.000	0.000	0.000
154	A	194	LEU	0	-0.003	0.002	38.222	-0.138	-0.138	0.000	0.000	0.000	0.000
155	A	195	GLY	0	0.029	0.015	41.062	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	196	ALA	0	0.009	0.004	41.949	-0.119	-0.119	0.000	0.000	0.000	0.000
157	A	197	VAL	0	-0.002	0.004	44.531	-0.147	-0.147	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.010	0.003	40.274	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	199	GLU	-1	-0.795	-0.869	44.879	6.687	6.687	0.000	0.000	0.000	0.000
160	A	200	ASN	0	-0.046	-0.015	47.165	-0.151	-0.151	0.000	0.000	0.000	0.000
161	A	201	VAL	0	-0.003	0.002	47.720	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	202	THR	0	-0.083	-0.068	45.895	-0.085	-0.085	0.000	0.000	0.000	0.000
163	A	203	GLY	0	0.002	0.015	49.213	-0.095	-0.095	0.000	0.000	0.000	0.000
164	A	204	LYS	1	0.812	0.919	47.554	-6.483	-6.483	0.000	0.000	0.000	0.000
165	A	205	THR	0	-0.034	-0.047	45.787	0.129	0.129	0.000	0.000	0.000	0.000
166	A	206	PHE	0	0.026	-0.008	37.279	0.078	0.078	0.000	0.000	0.000	0.000
167	A	207	THR	0	-0.021	-0.036	40.518	0.079	0.079	0.000	0.000	0.000	0.000
168	A	208	GLU	-1	-0.807	-0.876	41.561	6.538	6.538	0.000	0.000	0.000	0.000
169	A	209	VAL	0	0.013	0.018	41.972	0.050	0.050	0.000	0.000	0.000	0.000
170	A	210	ILE	0	-0.028	-0.009	36.391	0.115	0.115	0.000	0.000	0.000	0.000
171	A	211	ALA	0	-0.013	-0.001	38.685	0.153	0.153	0.000	0.000	0.000	0.000
172	A	212	GLU	-1	-0.905	-0.959	40.344	6.698	6.698	0.000	0.000	0.000	0.000
173	A	213	ARG	1	0.792	0.858	40.711	-7.003	-7.003	0.000	0.000	0.000	0.000
174	A	214	LEU	0	0.001	-0.003	34.432	0.127	0.127	0.000	0.000	0.000	0.000
175	A	215	THR	0	0.010	-0.002	34.438	0.026	0.026	0.000	0.000	0.000	0.000
176	A	216	GLN	0	0.010	0.014	36.274	0.018	0.018	0.000	0.000	0.000	0.000
177	A	217	PRO	0	-0.048	-0.012	38.459	0.042	0.042	0.000	0.000	0.000	0.000
178	A	218	LEU	0	-0.039	-0.028	32.540	0.103	0.103	0.000	0.000	0.000	0.000
179	A	219	GLY	0	0.006	0.020	33.775	0.223	0.223	0.000	0.000	0.000	0.000
180	A	220	MET	0	-0.140	-0.043	30.053	0.136	0.136	0.000	0.000	0.000	0.000
181	A	221	SER	0	-0.005	-0.010	33.307	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	222	ALA	0	-0.003	-0.005	31.183	-0.179	-0.179	0.000	0.000	0.000	0.000
183	A	223	THR	0	-0.063	-0.037	31.343	0.166	0.166	0.000	0.000	0.000	0.000
184	A	224	VAL	0	-0.005	-0.002	33.189	-0.293	-0.293	0.000	0.000	0.000	0.000
185	A	225	ALA	0	0.019	0.015	35.158	0.208	0.208	0.000	0.000	0.000	0.000
186	A	226	VAL	0	-0.015	0.006	36.323	-0.202	-0.202	0.000	0.000	0.000	0.000
187	A	227	LYS	1	0.871	0.910	38.880	-7.303	-7.303	0.000	0.000	0.000	0.000
188	A	228	GLY	0	-0.005	-0.016	41.530	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	229	ASP	-1	-0.940	-0.953	40.475	7.215	7.215	0.000	0.000	0.000	0.000
190	A	230	GLU	-1	-0.772	-0.868	40.679	7.338	7.338	0.000	0.000	0.000	0.000
191	A	231	ILE	0	-0.026	-0.015	38.154	0.220	0.220	0.000	0.000	0.000	0.000
192	A	232	ILE	0	0.021	0.011	34.681	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	233	VAL	0	0.022	0.004	35.860	0.158	0.158	0.000	0.000	0.000	0.000
194	A	234	ASN	0	0.009	-0.012	31.279	0.117	0.117	0.000	0.000	0.000	0.000
195	A	235	LYS	1	0.788	0.909	30.658	-8.880	-8.880	0.000	0.000	0.000	0.000
196	A	236	ALA	0	-0.013	-0.005	27.252	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	237	SER	0	-0.034	-0.040	29.253	-0.324	-0.324	0.000	0.000	0.000	0.000
198	A	238	GLY	0	0.047	0.015	28.410	0.418	0.418	0.000	0.000	0.000	0.000
199	A	239	TYR	0	-0.061	-0.053	26.566	-0.266	-0.266	0.000	0.000	0.000	0.000
200	A	240	LYS	1	0.978	0.991	27.493	-9.209	-9.209	0.000	0.000	0.000	0.000
201	A	241	LEU	0	0.005	-0.013	22.794	-0.134	-0.134	0.000	0.000	0.000	0.000
202	A	242	GLY	0	-0.026	0.044	26.811	-0.229	-0.229	0.000	0.000	0.000	0.000
203	A	243	PHE	0	0.059	-0.020	28.770	-0.288	-0.288	0.000	0.000	0.000	0.000
204	A	244	GLY	0	0.019	0.003	27.164	0.501	0.501	0.000	0.000	0.000	0.000
205	A	245	LYS	1	0.937	0.968	25.156	-11.979	-11.979	0.000	0.000	0.000	0.000
206	A	246	PRO	0	0.007	0.026	27.583	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	247	VAL	0	0.020	0.002	30.808	0.152	0.152	0.000	0.000	0.000	0.000
208	A	248	LEU	0	-0.020	-0.019	32.220	-0.231	-0.231	0.000	0.000	0.000	0.000
209	A	249	PHE	0	-0.041	-0.023	32.775	-0.079	-0.079	0.000	0.000	0.000	0.000
210	A	250	HIS	0	-0.021	0.003	34.085	-0.103	-0.103	0.000	0.000	0.000	0.000
211	A	251	ALA	0	0.038	0.023	37.721	-0.188	-0.188	0.000	0.000	0.000	0.000
212	A	252	PRO	0	0.015	0.003	39.053	0.172	0.172	0.000	0.000	0.000	0.000
213	A	253	LEU	0	-0.007	0.011	35.432	0.069	0.069	0.000	0.000	0.000	0.000
214	A	254	ALA	0	0.017	0.010	39.321	-0.191	-0.191	0.000	0.000	0.000	0.000
215	A	255	ARG	1	0.917	0.937	40.174	-6.685	-6.685	0.000	0.000	0.000	0.000
216	A	256	ASN	0	-0.068	-0.056	41.602	0.081	0.081	0.000	0.000	0.000	0.000
217	A	257	HIS	1	0.807	0.907	35.389	-8.316	-8.316	0.000	0.000	0.000	0.000
218	A	258	VAL	0	0.001	0.004	36.845	0.289	0.289	0.000	0.000	0.000	0.000
219	A	259	PRO	0	-0.005	0.007	35.794	0.260	0.260	0.000	0.000	0.000	0.000
220	A	260	ALA	0	-0.008	0.018	34.577	0.246	0.246	0.000	0.000	0.000	0.000
221	A	261	ALA	0	-0.028	-0.027	32.028	0.358	0.358	0.000	0.000	0.000	0.000
222	A	262	TYR	0	0.041	0.022	31.996	0.165	0.165	0.000	0.000	0.000	0.000
223	A	263	ILE	0	0.025	0.031	32.044	-0.149	-0.149	0.000	0.000	0.000	0.000
224	A	264	HIS	0	-0.011	-0.005	31.068	0.394	0.394	0.000	0.000	0.000	0.000
225	A	265	SER	0	0.035	-0.007	28.026	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	266	THR	0	0.070	0.038	26.855	0.216	0.216	0.000	0.000	0.000	0.000
227	A	267	LEU	0	-0.005	-0.011	19.527	0.059	0.059	0.000	0.000	0.000	0.000
228	A	268	PRO	0	0.020	-0.001	23.876	0.172	0.172	0.000	0.000	0.000	0.000
229	A	269	ASP	-1	-0.723	-0.837	25.803	9.601	9.601	0.000	0.000	0.000	0.000
230	A	270	MET	0	-0.005	0.000	24.082	-0.216	-0.216	0.000	0.000	0.000	0.000
231	A	271	GLU	-1	-0.789	-0.832	21.369	13.530	13.530	0.000	0.000	0.000	0.000
232	A	272	ILE	0	0.043	0.035	24.309	0.030	0.030	0.000	0.000	0.000	0.000
233	A	273	TRP	0	0.027	-0.002	26.417	-0.253	-0.253	0.000	0.000	0.000	0.000
234	A	274	ILE	0	-0.024	-0.022	20.920	-0.049	-0.049	0.000	0.000	0.000	0.000
235	A	275	ASP	-1	-0.825	-0.914	24.409	12.080	12.080	0.000	0.000	0.000	0.000
236	A	276	ALA	0	0.008	0.013	26.607	-0.211	-0.211	0.000	0.000	0.000	0.000
237	A	277	TRP	0	0.003	-0.010	26.997	-0.293	-0.293	0.000	0.000	0.000	0.000
238	A	278	LEU	0	-0.054	-0.019	22.281	-0.181	-0.181	0.000	0.000	0.000	0.000
239	A	279	HIS	0	-0.029	-0.006	25.637	-0.384	-0.384	0.000	0.000	0.000	0.000
240	A	280	ARG	1	0.950	0.971	28.544	-10.352	-10.352	0.000	0.000	0.000	0.000
241	A	281	LYS	1	0.900	0.928	31.670	-9.589	-9.589	0.000	0.000	0.000	0.000
242	A	282	ALA	0	-0.014	0.006	33.678	-0.246	-0.246	0.000	0.000	0.000	0.000
243	A	283	LEU	0	-0.021	0.011	33.158	-0.208	-0.208	0.000	0.000	0.000	0.000
244	A	284	PRO	0	0.051	0.011	37.011	-0.132	-0.132	0.000	0.000	0.000	0.000
245	A	285	ALA	0	0.026	0.013	39.728	0.115	0.115	0.000	0.000	0.000	0.000
246	A	286	THR	0	0.025	0.014	40.965	0.126	0.126	0.000	0.000	0.000	0.000
247	A	287	LEU	0	0.058	0.029	36.076	0.060	0.060	0.000	0.000	0.000	0.000
248	A	288	ARG	1	0.852	0.919	36.101	-7.521	-7.521	0.000	0.000	0.000	0.000
249	A	289	GLU	-1	-0.854	-0.923	36.490	7.915	7.915	0.000	0.000	0.000	0.000
250	A	290	ALA	0	0.021	0.021	38.187	0.087	0.087	0.000	0.000	0.000	0.000
251	A	291	MET	0	-0.009	0.007	31.960	0.174	0.174	0.000	0.000	0.000	0.000
252	A	292	SER	0	-0.007	-0.011	33.364	0.342	0.342	0.000	0.000	0.000	0.000
253	A	293	ASN	0	0.005	0.012	34.741	0.135	0.135	0.000	0.000	0.000	0.000
254	A	294	SER	0	-0.024	-0.021	33.359	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	295	TRP	0	-0.010	-0.018	26.421	0.224	0.224	0.000	0.000	0.000	0.000
256	A	296	ARG	1	0.905	0.965	31.604	-7.794	-7.794	0.000	0.000	0.000	0.000
257	A	297	GLY	0	0.006	-0.005	32.745	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	298	ASN	0	0.006	-0.003	33.550	-0.260	-0.260	0.000	0.000	0.000	0.000
259	A	299	SER	0	0.006	-0.015	35.521	0.156	0.156	0.000	0.000	0.000	0.000
260	A	300	ASP	-1	-0.976	-0.972	36.724	7.275	7.275	0.000	0.000	0.000	0.000
261	A	301	VAL	0	-0.023	0.000	35.695	-0.120	-0.120	0.000	0.000	0.000	0.000
262	A	302	PRO	0	-0.026	-0.022	37.279	0.144	0.144	0.000	0.000	0.000	0.000
263	A	303	LEU	0	-0.039	-0.002	32.370	0.192	0.192	0.000	0.000	0.000	0.000
264	A	304	ALA	0	0.007	0.010	30.673	-0.191	-0.191	0.000	0.000	0.000	0.000
265	A	305	ALA	0	-0.036	-0.032	31.655	0.081	0.081	0.000	0.000	0.000	0.000
266	A	306	ASP	-1	-0.918	-0.959	26.398	11.206	11.206	0.000	0.000	0.000	0.000
267	A	307	ASN	0	0.000	-0.005	26.359	0.367	0.367	0.000	0.000	0.000	0.000
268	A	308	ARG	1	0.970	0.973	28.045	-9.836	-9.836	0.000	0.000	0.000	0.000
269	A	309	ILE	0	-0.016	0.011	23.893	-0.160	-0.160	0.000	0.000	0.000	0.000
270	A	310	LEU	0	0.001	0.013	28.303	-0.342	-0.342	0.000	0.000	0.000	0.000
271	A	311	TYR	0	-0.009	-0.019	29.472	0.197	0.197	0.000	0.000	0.000	0.000
272	A	312	ALA	0	-0.001	-0.004	31.101	-0.292	-0.292	0.000	0.000	0.000	0.000
273	A	313	SER	0	-0.012	-0.003	32.857	-0.232	-0.232	0.000	0.000	0.000	0.000
274	A	314	GLY	0	0.020	0.006	31.584	0.050	0.050	0.000	0.000	0.000	0.000
275	A	315	TRP	0	-0.067	-0.035	24.413	0.493	0.493	0.000	0.000	0.000	0.000
276	A	316	PHE	0	0.002	0.021	25.275	-0.365	-0.365	0.000	0.000	0.000	0.000
277	A	317	ILE	0	-0.028	-0.029	25.837	0.355	0.355	0.000	0.000	0.000	0.000
278	A	318	ASP	-1	-0.779	-0.890	23.004	12.357	12.357	0.000	0.000	0.000	0.000
279	A	319	GLN	0	0.029	-0.001	24.554	0.267	0.267	0.000	0.000	0.000	0.000
280	A	320	ASN	0	-0.071	-0.037	22.245	0.094	0.094	0.000	0.000	0.000	0.000
281	A	321	GLN	0	-0.056	-0.028	18.254	1.178	1.178	0.000	0.000	0.000	0.000
282	A	322	GLY	0	0.010	0.025	20.210	0.570	0.570	0.000	0.000	0.000	0.000
283	A	323	PRO	0	-0.010	-0.023	22.879	-0.111	-0.111	0.000	0.000	0.000	0.000
284	A	324	TYR	0	-0.024	-0.002	16.406	0.318	0.318	0.000	0.000	0.000	0.000
285	A	325	ILE	0	-0.020	-0.003	22.219	-0.349	-0.349	0.000	0.000	0.000	0.000
286	A	326	SER	0	0.010	0.006	20.969	0.446	0.446	0.000	0.000	0.000	0.000
287	A	327	HIS	0	0.046	0.016	22.817	-0.851	-0.851	0.000	0.000	0.000	0.000
288	A	328	GLY	0	0.048	0.037	22.801	0.497	0.497	0.000	0.000	0.000	0.000
289	A	329	GLY	0	-0.040	-0.026	23.561	-0.643	-0.643	0.000	0.000	0.000	0.000
290	A	330	GLN	0	-0.046	-0.041	24.555	0.283	0.283	0.000	0.000	0.000	0.000
291	A	331	ASN	0	0.001	-0.007	26.597	-0.375	-0.375	0.000	0.000	0.000	0.000
292	A	332	PRO	0	-0.011	-0.022	28.253	0.332	0.332	0.000	0.000	0.000	0.000
293	A	333	ASN	0	-0.028	-0.021	28.666	0.330	0.330	0.000	0.000	0.000	0.000
294	A	334	PHE	0	0.057	0.045	25.850	0.239	0.239	0.000	0.000	0.000	0.000
295	A	335	SER	0	-0.041	-0.027	21.972	0.045	0.045	0.000	0.000	0.000	0.000
296	A	336	SER	0	-0.003	0.002	21.198	0.314	0.314	0.000	0.000	0.000	0.000
297	A	337	CYS	0	0.001	-0.006	12.680	1.105	1.105	0.000	0.000	0.000	0.000
298	A	338	ILE	0	0.016	0.001	20.099	0.242	0.242	0.000	0.000	0.000	0.000
299	A	339	ALA	0	0.016	-0.002	17.666	-0.176	-0.176	0.000	0.000	0.000	0.000
300	A	340	LEU	0	-0.013	-0.008	19.652	0.223	0.223	0.000	0.000	0.000	0.000
301	A	341	ARG	1	0.865	0.919	14.768	-17.131	-17.131	0.000	0.000	0.000	0.000
302	A	342	PRO	0	0.020	-0.006	20.981	0.213	0.213	0.000	0.000	0.000	0.000
303	A	343	ASP	-1	-0.873	-0.921	23.018	11.529	11.529	0.000	0.000	0.000	0.000
304	A	344	GLN	0	-0.042	-0.018	16.534	0.508	0.508	0.000	0.000	0.000	0.000
305	A	345	GLN	0	-0.054	-0.042	19.665	0.452	0.452	0.000	0.000	0.000	0.000
306	A	346	ILE	0	-0.007	0.001	15.502	0.427	0.427	0.000	0.000	0.000	0.000
307	A	347	GLY	0	0.032	0.017	18.626	-0.637	-0.637	0.000	0.000	0.000	0.000
308	A	348	ILE	0	-0.053	-0.021	14.291	0.661	0.661	0.000	0.000	0.000	0.000
309	A	349	VAL	0	0.037	0.014	17.536	-0.636	-0.636	0.000	0.000	0.000	0.000
310	A	350	ALA	0	0.004	0.002	16.382	0.660	0.660	0.000	0.000	0.000	0.000
311	A	351	LEU	0	-0.011	-0.015	18.394	-0.649	-0.649	0.000	0.000	0.000	0.000
312	A	352	ALA	0	0.064	0.030	19.672	0.518	0.518	0.000	0.000	0.000	0.000
313	A	353	ASN	0	0.016	0.004	21.625	0.004	0.004	0.000	0.000	0.000	0.000
314	A	354	MET	0	0.024	0.034	22.935	-0.313	-0.313	0.000	0.000	0.000	0.000
315	A	355	ASN	0	-0.071	0.016	23.272	0.811	0.811	0.000	0.000	0.000	0.000
316	A	356	SER	0	0.051	0.004	19.475	0.211	0.211	0.000	0.000	0.000	0.000
317	A	357	ASN	0	0.055	0.010	20.757	-0.131	-0.131	0.000	0.000	0.000	0.000
318	A	358	LEU	0	0.016	0.009	14.660	0.081	0.081	0.000	0.000	0.000	0.000
319	A	359	ILE	0	-0.001	0.003	15.774	0.889	0.889	0.000	0.000	0.000	0.000
320	A	360	LEU	0	-0.025	-0.006	17.455	0.162	0.162	0.000	0.000	0.000	0.000
321	A	361	GLN	0	-0.027	-0.009	12.657	-1.280	-1.280	0.000	0.000	0.000	0.000
322	A	362	LEU	0	0.019	0.018	11.479	1.033	1.033	0.000	0.000	0.000	0.000
323	A	364	ALA	0	0.064	0.040	13.966	0.479	0.479	0.000	0.000	0.000	0.000
324	A	365	ASP	-1	-0.783	-0.858	9.140	25.000	25.000	0.000	0.000	0.000	0.000
325	A	366	ILE	0	-0.004	-0.007	9.261	2.091	2.091	0.000	0.000	0.000	0.000
326	A	367	ASP	-1	-0.815	-0.898	10.500	18.610	18.610	0.000	0.000	0.000	0.000
327	A	368	ASN	0	-0.021	-0.014	10.081	-0.309	-0.309	0.000	0.000	0.000	0.000
328	A	369	TYR	0	-0.012	-0.020	3.208	-2.787	-1.942	0.042	-0.351	-0.537	0.001
329	A	370	LEU	0	-0.025	-0.022	7.975	0.446	0.446	0.000	0.000	0.000	0.000
330	A	371	ARG	1	0.829	0.925	10.773	-19.798	-19.798	0.000	0.000	0.000	0.000
331	A	372	ILE	0	-0.058	-0.041	9.655	-0.783	-0.783	0.000	0.000	0.000	0.000
332	A	373	GLY	0	0.024	0.032	6.361	1.045	1.045	0.000	0.000	0.000	0.000
333	A	374	LYS	1	0.930	0.964	4.913	-25.324	-25.194	-0.001	-0.002	-0.127	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:GLU)