FMO DATABASE

FMODB ID: 8237Y

Calculation Name: 3VJJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VJJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q913E4

Base Structure: X-ray

Registration Date: 2023-06-20

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3900160.543058
FMO2-HF: Nuclear repulsion	3788301.4386
FMO2-HF: Total energy	-111859.104457
FMO2-MP2: Total energy	-112188.583689

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:26:GLU)

Summations of interaction energy for fragment #1(B:26: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.
37.272	38.424	-0.011	-0.515	-0.625	0.002

Interaction energy analysis for fragmet #1(B:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.974

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	28	ARG	1	0.769	0.863	3.830	-32.218	-31.212	-0.010	-0.488	-0.507	0.002
4	B	29	THR	0	0.028	0.035	6.575	-0.821	-0.821	0.000	0.000	0.000	0.000
5	B	30	PHE	0	0.056	0.031	10.193	-0.661	-0.661	0.000	0.000	0.000	0.000
6	B	31	GLY	0	0.003	0.004	12.279	-1.053	-1.053	0.000	0.000	0.000	0.000
7	B	32	SER	0	-0.118	-0.065	10.242	-0.297	-0.297	0.000	0.000	0.000	0.000
8	B	33	TYR	0	-0.003	-0.020	11.369	0.519	0.519	0.000	0.000	0.000	0.000
9	B	34	LYS	1	0.918	0.933	5.570	-32.457	-32.457	0.000	0.000	0.000	0.000
10	B	35	ILE	0	-0.005	0.000	11.400	-0.831	-0.831	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.938	-0.960	11.288	22.235	22.235	0.000	0.000	0.000	0.000
12	B	37	GLU	-1	-0.790	-0.876	14.781	12.698	12.698	0.000	0.000	0.000	0.000
13	B	38	LEU	0	-0.005	-0.003	17.757	0.188	0.188	0.000	0.000	0.000	0.000
14	B	39	THR	0	-0.002	-0.014	19.844	-0.470	-0.470	0.000	0.000	0.000	0.000
15	B	40	ILE	0	-0.063	-0.032	23.050	-0.030	-0.030	0.000	0.000	0.000	0.000
16	B	41	LYS	1	1.003	0.908	25.961	-9.399	-9.399	0.000	0.000	0.000	0.000
17	B	42	ASN	0	0.056	0.055	26.010	0.233	0.233	0.000	0.000	0.000	0.000
18	B	63	THR	0	-0.084	0.025	27.863	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	64	LYS	1	0.905	0.937	21.486	-12.718	-12.718	0.000	0.000	0.000	0.000
20	B	65	LYS	1	0.911	0.970	22.760	-11.180	-11.180	0.000	0.000	0.000	0.000
21	B	66	ILE	0	0.061	0.007	18.957	0.212	0.212	0.000	0.000	0.000	0.000
22	B	67	PRO	0	-0.033	0.006	15.657	-0.368	-0.368	0.000	0.000	0.000	0.000
23	B	68	LEU	0	0.034	0.016	15.504	0.556	0.556	0.000	0.000	0.000	0.000
24	B	69	LEU	0	-0.030	-0.019	11.248	0.325	0.325	0.000	0.000	0.000	0.000
25	B	70	ASP	-1	-0.763	-0.842	8.564	25.564	25.564	0.000	0.000	0.000	0.000
26	B	71	ASP	-1	-0.664	-0.830	11.856	16.125	16.125	0.000	0.000	0.000	0.000
27	B	72	GLY	0	-0.026	0.048	10.623	0.061	0.061	0.000	0.000	0.000	0.000
28	B	73	ILE	0	0.005	-0.023	11.234	0.497	0.497	0.000	0.000	0.000	0.000
29	B	74	PHE	0	0.003	0.000	12.041	-0.348	-0.348	0.000	0.000	0.000	0.000
30	B	75	GLU	-1	-0.762	-0.850	6.274	31.034	31.034	0.000	0.000	0.000	0.000
31	B	76	LEU	0	-0.029	0.000	10.849	0.228	0.228	0.000	0.000	0.000	0.000
32	B	77	LEU	0	-0.008	-0.021	12.811	-0.525	-0.525	0.000	0.000	0.000	0.000
33	B	78	ASN	0	-0.024	-0.008	12.450	-1.007	-1.007	0.000	0.000	0.000	0.000
34	B	79	TYR	0	-0.005	-0.040	6.341	1.079	1.079	0.000	0.000	0.000	0.000
35	B	80	LEU	0	-0.042	-0.020	13.265	-0.548	-0.548	0.000	0.000	0.000	0.000
36	B	81	ILE	0	0.032	0.019	16.775	-0.552	-0.552	0.000	0.000	0.000	0.000
37	B	82	ASP	-1	-0.868	-0.930	13.805	18.785	18.785	0.000	0.000	0.000	0.000
38	B	83	GLY	0	-0.023	-0.004	16.834	-0.040	-0.040	0.000	0.000	0.000	0.000
39	B	84	THR	0	-0.112	-0.039	12.583	0.722	0.722	0.000	0.000	0.000	0.000
40	B	85	ASN	0	-0.003	-0.026	14.981	-1.203	-1.203	0.000	0.000	0.000	0.000
41	B	86	PHE	0	0.006	-0.004	12.846	2.001	2.001	0.000	0.000	0.000	0.000
42	B	87	ASP	-1	-0.873	-0.917	11.161	24.328	24.328	0.000	0.000	0.000	0.000
43	B	88	LYS	1	0.910	0.956	10.101	-18.925	-18.925	0.000	0.000	0.000	0.000
44	B	89	THR	0	-0.020	-0.004	8.210	1.543	1.543	0.000	0.000	0.000	0.000
45	B	90	CYS	0	0.001	-0.011	4.309	1.030	1.176	-0.001	-0.027	-0.118	0.000
46	B	91	TYR	0	0.013	0.000	5.626	1.214	1.214	0.000	0.000	0.000	0.000
47	B	92	CYS	0	0.002	0.030	7.005	-2.107	-2.107	0.000	0.000	0.000	0.000
48	B	93	GLY	0	0.075	0.032	8.430	2.935	2.935	0.000	0.000	0.000	0.000
49	B	94	PHE	0	-0.024	-0.009	6.722	0.783	0.783	0.000	0.000	0.000	0.000
50	B	95	ASN	0	-0.019	-0.021	11.880	-1.357	-1.357	0.000	0.000	0.000	0.000
51	B	96	TYR	0	-0.033	-0.024	11.011	-0.970	-0.970	0.000	0.000	0.000	0.000
52	B	97	SER	0	0.073	0.035	17.067	0.062	0.062	0.000	0.000	0.000	0.000
53	B	98	HIS	0	-0.023	0.012	19.510	-1.027	-1.027	0.000	0.000	0.000	0.000
54	B	99	LEU	0	-0.016	-0.039	17.006	-0.637	-0.637	0.000	0.000	0.000	0.000
55	B	100	PRO	0	0.025	0.009	20.285	0.600	0.600	0.000	0.000	0.000	0.000
56	B	101	ASN	0	-0.037	-0.023	20.817	-0.419	-0.419	0.000	0.000	0.000	0.000
57	B	102	LEU	0	0.071	0.038	14.534	-0.365	-0.365	0.000	0.000	0.000	0.000
58	B	103	GLU	-1	-0.914	-0.956	15.543	19.274	19.274	0.000	0.000	0.000	0.000
59	B	104	ARG	1	0.896	0.929	17.509	-12.250	-12.250	0.000	0.000	0.000	0.000
60	B	105	ASP	-1	-0.764	-0.867	20.959	12.810	12.810	0.000	0.000	0.000	0.000
61	B	106	PHE	0	0.006	-0.001	13.422	-0.126	-0.126	0.000	0.000	0.000	0.000
62	B	107	ASN	0	0.075	0.024	17.023	0.583	0.583	0.000	0.000	0.000	0.000
63	B	108	VAL	0	0.029	0.023	19.222	-0.145	-0.145	0.000	0.000	0.000	0.000
64	B	109	ALA	0	-0.003	-0.002	20.115	-0.274	-0.274	0.000	0.000	0.000	0.000
65	B	110	SER	0	-0.043	-0.033	16.883	-0.333	-0.333	0.000	0.000	0.000	0.000
66	B	111	ILE	0	0.021	0.015	19.495	-0.074	-0.074	0.000	0.000	0.000	0.000
67	B	112	TYR	0	0.075	0.050	22.412	-0.272	-0.272	0.000	0.000	0.000	0.000
68	B	113	VAL	0	-0.073	-0.029	19.693	-0.323	-0.323	0.000	0.000	0.000	0.000
69	B	114	ARG	1	0.833	0.903	20.110	-14.397	-14.397	0.000	0.000	0.000	0.000
70	B	115	GLU	-1	-0.899	-0.957	22.227	11.141	11.141	0.000	0.000	0.000	0.000
71	B	116	ASN	0	-0.026	-0.016	25.530	-0.465	-0.465	0.000	0.000	0.000	0.000
72	B	117	PHE	0	0.000	-0.011	22.898	-0.283	-0.283	0.000	0.000	0.000	0.000
73	B	118	GLU	-1	-0.798	-0.889	24.320	12.313	12.313	0.000	0.000	0.000	0.000
74	B	119	LEU	0	0.020	0.006	27.018	-0.339	-0.339	0.000	0.000	0.000	0.000
75	B	120	CYS	0	-0.101	-0.050	27.818	-0.414	-0.414	0.000	0.000	0.000	0.000
76	B	121	THR	0	-0.099	-0.057	26.067	-0.137	-0.137	0.000	0.000	0.000	0.000
77	B	122	GLU	-1	-0.896	-0.925	29.356	9.092	9.092	0.000	0.000	0.000	0.000
78	B	123	ASN	0	-0.121	-0.056	31.980	-0.262	-0.262	0.000	0.000	0.000	0.000
79	B	124	LEU	0	-0.078	-0.050	31.582	-0.304	-0.304	0.000	0.000	0.000	0.000
80	B	125	ASP	-1	-0.852	-0.917	32.157	9.723	9.723	0.000	0.000	0.000	0.000
81	B	126	LEU	0	0.028	0.023	27.949	0.267	0.267	0.000	0.000	0.000	0.000
82	B	127	LYS	1	0.747	0.849	23.926	-12.568	-12.568	0.000	0.000	0.000	0.000
83	B	128	ASP	-1	-0.881	-0.925	24.015	12.635	12.635	0.000	0.000	0.000	0.000
84	B	164	GLU	-1	-0.918	-0.959	19.389	14.570	14.570	0.000	0.000	0.000	0.000
85	B	165	LYS	1	0.847	0.918	18.844	-12.093	-12.093	0.000	0.000	0.000	0.000
86	B	166	GLU	-1	-0.811	-0.899	12.952	19.712	19.712	0.000	0.000	0.000	0.000
87	B	167	GLU	-1	-0.902	-0.958	17.202	12.393	12.393	0.000	0.000	0.000	0.000
88	B	168	ASN	0	0.033	0.029	17.167	-0.810	-0.810	0.000	0.000	0.000	0.000
89	B	169	SER	0	-0.033	-0.046	20.429	-0.239	-0.239	0.000	0.000	0.000	0.000
90	B	170	LYS	1	0.863	0.930	20.301	-12.981	-12.981	0.000	0.000	0.000	0.000
91	B	171	PRO	0	0.013	0.018	24.687	-0.138	-0.138	0.000	0.000	0.000	0.000
92	B	172	VAL	0	-0.023	0.019	26.760	0.264	0.264	0.000	0.000	0.000	0.000
93	B	173	THR	0	0.025	-0.025	29.268	-0.277	-0.277	0.000	0.000	0.000	0.000
94	B	174	PRO	0	0.020	0.014	28.960	0.280	0.280	0.000	0.000	0.000	0.000
95	B	175	LYN	0	0.007	0.036	20.854	0.455	0.455	0.000	0.000	0.000	0.000
96	B	176	VAL	0	-0.015	0.020	25.556	0.283	0.283	0.000	0.000	0.000	0.000
97	B	177	VAL	0	-0.036	-0.031	21.448	0.108	0.108	0.000	0.000	0.000	0.000
98	B	178	THR	0	-0.015	-0.014	23.627	-0.301	-0.301	0.000	0.000	0.000	0.000
99	B	179	PRO	0	0.042	0.041	21.340	0.051	0.051	0.000	0.000	0.000	0.000
100	B	180	LYS	1	0.863	0.915	22.819	-11.098	-11.098	0.000	0.000	0.000	0.000
101	B	181	GLU	-1	-0.835	-0.917	23.190	12.603	12.603	0.000	0.000	0.000	0.000
102	B	182	GLU	-1	-0.874	-0.923	22.836	12.415	12.415	0.000	0.000	0.000	0.000
103	B	183	LYS	1	0.877	0.927	25.797	-9.557	-9.557	0.000	0.000	0.000	0.000
104	B	184	LYS	1	0.877	0.928	29.074	-10.377	-10.377	0.000	0.000	0.000	0.000
105	B	185	THR	0	-0.028	-0.011	27.704	0.331	0.331	0.000	0.000	0.000	0.000
106	B	186	VAL	0	0.043	0.029	25.006	-0.323	-0.323	0.000	0.000	0.000	0.000
107	B	187	GLU	-1	-0.980	-1.001	26.677	9.736	9.736	0.000	0.000	0.000	0.000
108	B	188	MET	0	0.025	0.045	23.663	-0.076	-0.076	0.000	0.000	0.000	0.000
109	B	189	SER	0	0.047	-0.015	26.129	0.230	0.230	0.000	0.000	0.000	0.000
110	B	190	LEU	0	-0.007	0.010	21.727	-0.067	-0.067	0.000	0.000	0.000	0.000
111	B	191	LEU	0	-0.037	-0.015	25.162	-0.189	-0.189	0.000	0.000	0.000	0.000
112	B	192	PRO	0	0.054	0.032	28.723	-0.183	-0.183	0.000	0.000	0.000	0.000
113	B	193	ILE	0	-0.024	-0.002	31.485	-0.319	-0.319	0.000	0.000	0.000	0.000
114	B	194	LEU	0	-0.102	-0.041	29.637	-0.217	-0.217	0.000	0.000	0.000	0.000
115	B	195	ASN	0	-0.045	-0.045	33.556	0.046	0.046	0.000	0.000	0.000	0.000
116	B	196	ARG	1	0.883	0.928	34.045	-8.401	-8.401	0.000	0.000	0.000	0.000
117	B	197	GLU	-1	-0.830	-0.907	37.251	7.817	7.817	0.000	0.000	0.000	0.000
118	B	198	SER	0	-0.019	-0.019	36.040	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	199	GLU	-1	-0.916	-0.933	36.889	7.802	7.802	0.000	0.000	0.000	0.000
120	B	200	GLU	-1	-0.903	-0.946	37.378	7.483	7.483	0.000	0.000	0.000	0.000
121	B	201	SER	0	-0.063	-0.046	33.787	0.152	0.152	0.000	0.000	0.000	0.000
122	B	202	LEU	0	-0.075	-0.027	35.145	0.185	0.185	0.000	0.000	0.000	0.000
123	B	203	SER	0	-0.011	-0.008	34.454	0.008	0.008	0.000	0.000	0.000	0.000
124	B	204	SER	0	0.038	0.000	34.634	0.061	0.061	0.000	0.000	0.000	0.000
125	B	205	GLU	-1	-0.848	-0.907	31.169	9.237	9.237	0.000	0.000	0.000	0.000
126	B	206	ILE	0	0.009	0.009	30.055	0.489	0.489	0.000	0.000	0.000	0.000
127	B	207	LEU	0	-0.013	-0.016	29.926	0.293	0.293	0.000	0.000	0.000	0.000
128	B	208	GLU	-1	-0.976	-0.974	28.229	10.866	10.866	0.000	0.000	0.000	0.000
129	B	209	GLY	0	0.060	0.006	25.993	0.437	0.437	0.000	0.000	0.000	0.000
130	B	210	GLU	-1	-0.859	-0.955	25.416	10.173	10.173	0.000	0.000	0.000	0.000
131	B	211	ALA	0	-0.021	-0.017	26.363	0.287	0.287	0.000	0.000	0.000	0.000
132	B	212	ALA	0	0.010	0.025	23.406	0.284	0.284	0.000	0.000	0.000	0.000
133	B	213	VAL	0	0.004	0.000	21.133	0.598	0.598	0.000	0.000	0.000	0.000
134	B	214	VAL	0	-0.001	-0.001	22.194	0.315	0.315	0.000	0.000	0.000	0.000
135	B	215	ASN	0	-0.052	-0.039	23.422	-0.101	-0.101	0.000	0.000	0.000	0.000
136	B	216	VAL	0	0.020	0.011	18.064	0.408	0.408	0.000	0.000	0.000	0.000
137	B	217	PHE	0	0.012	0.000	18.900	0.546	0.546	0.000	0.000	0.000	0.000
138	B	218	LYS	1	0.859	0.927	20.482	-10.649	-10.649	0.000	0.000	0.000	0.000
139	B	219	MET	0	-0.053	-0.020	18.653	0.377	0.377	0.000	0.000	0.000	0.000
140	B	220	TYR	0	0.015	0.028	11.440	0.418	0.418	0.000	0.000	0.000	0.000
141	B	221	ILE	0	-0.028	-0.008	17.353	0.273	0.273	0.000	0.000	0.000	0.000
142	B	222	LYS	1	0.900	0.937	19.653	-12.839	-12.839	0.000	0.000	0.000	0.000
143	B	223	GLY	0	0.036	0.025	16.127	0.026	0.026	0.000	0.000	0.000	0.000
144	B	224	PHE	0	-0.007	-0.013	16.278	0.064	0.064	0.000	0.000	0.000	0.000
145	B	225	LEU	0	-0.062	-0.032	17.154	-0.161	-0.161	0.000	0.000	0.000	0.000
146	B	226	MET	0	-0.019	-0.010	18.171	-0.460	-0.460	0.000	0.000	0.000	0.000
147	B	227	TYR	0	-0.008	0.001	12.033	0.454	0.454	0.000	0.000	0.000	0.000
148	B	228	LEU	0	0.039	0.024	17.146	0.067	0.067	0.000	0.000	0.000	0.000
149	B	229	GLY	0	-0.056	-0.036	19.349	-0.266	-0.266	0.000	0.000	0.000	0.000
150	B	230	GLU	-1	-0.924	-0.956	18.333	13.255	13.255	0.000	0.000	0.000	0.000
151	B	231	ASN	0	-0.118	-0.058	15.544	0.677	0.677	0.000	0.000	0.000	0.000
152	B	232	PRO	0	-0.031	-0.019	18.191	0.089	0.089	0.000	0.000	0.000	0.000
153	B	233	ASN	0	0.046	0.026	16.553	-0.119	-0.119	0.000	0.000	0.000	0.000
154	B	234	SER	0	0.020	0.015	20.048	-0.324	-0.324	0.000	0.000	0.000	0.000
155	B	235	TYR	0	-0.054	-0.063	19.694	-0.791	-0.791	0.000	0.000	0.000	0.000
156	B	236	ASP	-1	-0.744	-0.869	20.608	13.475	13.475	0.000	0.000	0.000	0.000
157	B	237	ARG	1	0.964	0.983	22.897	-10.378	-10.378	0.000	0.000	0.000	0.000
158	B	238	GLN	0	-0.115	-0.064	24.200	-0.512	-0.512	0.000	0.000	0.000	0.000
159	B	239	LEU	0	-0.017	0.008	19.013	0.094	0.094	0.000	0.000	0.000	0.000
160	B	240	ASN	0	0.001	0.008	22.896	0.023	0.023	0.000	0.000	0.000	0.000
161	B	241	ILE	0	0.009	0.015	21.834	0.598	0.598	0.000	0.000	0.000	0.000
162	B	242	GLU	-1	-0.790	-0.866	22.948	10.797	10.797	0.000	0.000	0.000	0.000
163	B	243	LYS	1	0.776	0.880	16.740	-15.305	-15.305	0.000	0.000	0.000	0.000
164	B	244	TYR	0	0.041	0.027	15.676	0.384	0.384	0.000	0.000	0.000	0.000
165	B	245	ARG	1	0.794	0.900	21.231	-9.732	-9.732	0.000	0.000	0.000	0.000
166	B	246	PRO	0	0.005	0.009	22.784	-0.189	-0.189	0.000	0.000	0.000	0.000
167	B	247	LEU	0	0.072	0.034	18.312	-0.215	-0.215	0.000	0.000	0.000	0.000
168	B	248	LEU	0	-0.007	0.014	23.003	-0.280	-0.280	0.000	0.000	0.000	0.000
169	B	249	ILE	0	0.012	-0.005	25.440	-0.339	-0.339	0.000	0.000	0.000	0.000
170	B	250	SER	0	0.024	0.011	25.581	-0.195	-0.195	0.000	0.000	0.000	0.000
171	B	251	ILE	0	-0.047	-0.020	22.920	-0.250	-0.250	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.061	-0.035	27.284	-0.272	-0.272	0.000	0.000	0.000	0.000
173	B	253	GLY	0	0.022	0.010	30.650	-0.303	-0.303	0.000	0.000	0.000	0.000
174	B	254	TYR	0	0.052	0.007	29.653	-0.235	-0.235	0.000	0.000	0.000	0.000
175	B	255	GLU	-1	-0.841	-0.920	29.985	9.654	9.654	0.000	0.000	0.000	0.000
176	B	256	HIS	0	0.001	0.009	32.752	-0.131	-0.131	0.000	0.000	0.000	0.000
177	B	257	LEU	0	-0.014	0.012	35.199	-0.241	-0.241	0.000	0.000	0.000	0.000
178	B	258	ILE	0	0.012	0.009	33.044	-0.210	-0.210	0.000	0.000	0.000	0.000
179	B	259	GLY	0	0.013	0.006	36.301	-0.065	-0.065	0.000	0.000	0.000	0.000
180	B	260	THR	0	-0.065	-0.045	38.034	-0.253	-0.253	0.000	0.000	0.000	0.000
181	B	261	ARG	1	0.896	0.951	40.212	-7.471	-7.471	0.000	0.000	0.000	0.000
182	B	262	VAL	0	0.045	0.025	38.242	0.069	0.069	0.000	0.000	0.000	0.000
183	B	263	PRO	0	0.004	-0.016	36.744	-0.032	-0.032	0.000	0.000	0.000	0.000
184	B	264	ASN	0	-0.028	0.001	39.812	0.052	0.052	0.000	0.000	0.000	0.000
185	B	265	LYS	1	0.836	0.925	33.124	-9.099	-9.099	0.000	0.000	0.000	0.000
186	B	266	GLU	-1	-0.799	-0.875	37.961	7.551	7.551	0.000	0.000	0.000	0.000
187	B	267	VAL	0	-0.007	0.003	33.735	0.237	0.237	0.000	0.000	0.000	0.000
188	B	268	ASN	0	0.012	-0.003	30.059	-0.035	-0.035	0.000	0.000	0.000	0.000
189	B	269	HIS	0	0.040	0.008	31.775	0.201	0.201	0.000	0.000	0.000	0.000
190	B	270	ILE	0	0.045	0.035	27.349	0.023	0.023	0.000	0.000	0.000	0.000
191	B	271	PHE	0	0.030	0.004	24.291	0.123	0.123	0.000	0.000	0.000	0.000
192	B	272	TYR	0	0.045	0.002	28.353	-0.063	-0.063	0.000	0.000	0.000	0.000
193	B	273	GLN	0	0.000	0.016	31.038	-0.160	-0.160	0.000	0.000	0.000	0.000
194	B	274	LEU	0	0.004	-0.011	24.539	-0.025	-0.025	0.000	0.000	0.000	0.000
195	B	275	ALA	0	0.009	0.021	27.550	0.153	0.153	0.000	0.000	0.000	0.000
196	B	276	THR	0	-0.067	-0.025	28.963	-0.196	-0.196	0.000	0.000	0.000	0.000
197	B	277	PHE	0	-0.058	-0.030	30.921	-0.249	-0.249	0.000	0.000	0.000	0.000
198	B	278	ASP	-1	-0.792	-0.893	26.721	10.184	10.184	0.000	0.000	0.000	0.000
199	B	279	ASN	0	0.013	-0.016	26.372	0.411	0.411	0.000	0.000	0.000	0.000
200	B	280	TYR	0	-0.032	-0.010	26.618	-0.109	-0.109	0.000	0.000	0.000	0.000
201	B	281	PRO	0	0.035	0.008	25.749	0.420	0.420	0.000	0.000	0.000	0.000
202	B	282	PHE	0	0.000	-0.009	17.865	-0.052	-0.052	0.000	0.000	0.000	0.000
203	B	283	ASP	-1	-0.840	-0.922	23.745	10.619	10.619	0.000	0.000	0.000	0.000
204	B	284	LEU	0	-0.006	-0.017	26.066	-0.158	-0.158	0.000	0.000	0.000	0.000
205	B	285	LEU	0	-0.008	0.002	23.640	-0.243	-0.243	0.000	0.000	0.000	0.000
206	B	286	ARG	1	0.793	0.887	21.498	-12.938	-12.938	0.000	0.000	0.000	0.000
207	B	287	PHE	0	-0.064	-0.020	26.021	-0.167	-0.167	0.000	0.000	0.000	0.000
208	B	288	GLN	0	0.012	-0.013	29.616	-0.243	-0.243	0.000	0.000	0.000	0.000
209	B	289	LEU	0	-0.039	0.001	25.439	-0.159	-0.159	0.000	0.000	0.000	0.000
210	B	290	SER	0	-0.065	0.008	29.446	-0.035	-0.035	0.000	0.000	0.000	0.000
211	B	291	SER	0	0.025	-0.013	31.517	-0.042	-0.042	0.000	0.000	0.000	0.000
212	B	292	LEU	0	0.021	0.005	30.205	-0.143	-0.143	0.000	0.000	0.000	0.000
213	B	293	ILE	0	-0.037	-0.018	34.441	-0.103	-0.103	0.000	0.000	0.000	0.000
214	B	294	SER	0	0.005	0.000	36.525	0.162	0.162	0.000	0.000	0.000	0.000
215	B	295	THR	0	-0.004	-0.008	37.627	-0.063	-0.063	0.000	0.000	0.000	0.000
216	B	296	PRO	0	0.040	0.023	39.281	-0.156	-0.156	0.000	0.000	0.000	0.000
217	B	297	ALA	0	0.058	0.024	42.694	0.030	0.030	0.000	0.000	0.000	0.000
218	B	298	LEU	0	0.034	0.015	45.460	0.018	0.018	0.000	0.000	0.000	0.000
219	B	299	ILE	0	-0.006	-0.012	39.791	-0.031	-0.031	0.000	0.000	0.000	0.000
220	B	300	ARG	1	0.881	0.921	41.163	-7.325	-7.325	0.000	0.000	0.000	0.000
221	B	301	GLU	-1	-0.944	-0.962	43.122	6.247	6.247	0.000	0.000	0.000	0.000
222	B	302	LYS	1	0.749	0.844	44.156	-6.493	-6.493	0.000	0.000	0.000	0.000
223	B	303	ILE	0	-0.035	-0.015	39.167	0.032	0.032	0.000	0.000	0.000	0.000
224	B	304	ALA	0	0.009	0.027	42.382	0.070	0.070	0.000	0.000	0.000	0.000
225	B	305	LYS	1	0.915	0.952	44.772	-5.930	-5.930	0.000	0.000	0.000	0.000
226	B	306	GLU	-1	-0.816	-0.867	44.674	6.396	6.396	0.000	0.000	0.000	0.000
227	B	307	GLY	0	0.095	0.052	41.148	0.069	0.069	0.000	0.000	0.000	0.000
228	B	308	LEU	0	-0.009	-0.016	34.007	-0.049	-0.049	0.000	0.000	0.000	0.000
229	B	309	PHE	0	0.000	-0.020	32.556	0.162	0.162	0.000	0.000	0.000	0.000
230	B	310	LYS	1	0.842	0.921	38.275	-6.988	-6.988	0.000	0.000	0.000	0.000
231	B	311	ILE	0	-0.004	-0.005	38.980	0.150	0.150	0.000	0.000	0.000	0.000
232	B	312	ILE	0	0.009	0.005	40.448	-0.218	-0.218	0.000	0.000	0.000	0.000
233	B	313	THR	0	0.017	0.014	41.248	0.144	0.144	0.000	0.000	0.000	0.000
234	B	324	THR	0	-0.046	-0.023	36.405	0.049	0.049	0.000	0.000	0.000	0.000
235	B	325	VAL	0	0.025	0.009	33.868	-0.200	-0.200	0.000	0.000	0.000	0.000
236	B	326	LEU	0	-0.020	-0.010	35.717	0.139	0.139	0.000	0.000	0.000	0.000
237	B	327	PHE	0	0.053	0.022	32.951	-0.019	-0.019	0.000	0.000	0.000	0.000
238	B	328	ARG	1	0.792	0.878	35.809	-7.236	-7.236	0.000	0.000	0.000	0.000
239	B	329	GLY	0	-0.098	-0.002	36.663	0.114	0.114	0.000	0.000	0.000	0.000
240	B	330	ILE	0	0.063	0.001	35.073	0.083	0.083	0.000	0.000	0.000	0.000
241	B	331	ASN	0	0.046	0.005	37.163	-0.157	-0.157	0.000	0.000	0.000	0.000
242	B	332	GLY	0	0.063	0.024	39.353	-0.165	-0.165	0.000	0.000	0.000	0.000
243	B	333	SER	0	-0.087	-0.040	37.246	-0.091	-0.091	0.000	0.000	0.000	0.000
244	B	334	GLU	-1	-0.736	-0.859	38.663	7.041	7.041	0.000	0.000	0.000	0.000
245	B	335	SER	0	-0.002	0.006	34.120	0.048	0.048	0.000	0.000	0.000	0.000
246	B	336	PHE	0	0.038	0.010	32.869	0.063	0.063	0.000	0.000	0.000	0.000
247	B	337	LEU	0	-0.014	0.008	30.365	0.203	0.203	0.000	0.000	0.000	0.000
248	B	338	ASN	0	-0.057	-0.035	28.044	-0.258	-0.258	0.000	0.000	0.000	0.000
249	B	339	ILE	0	0.046	0.034	26.466	0.219	0.219	0.000	0.000	0.000	0.000
250	B	340	LYS	1	0.843	0.921	22.639	-10.979	-10.979	0.000	0.000	0.000	0.000
251	B	341	ARG	1	0.959	0.977	21.897	-10.639	-10.639	0.000	0.000	0.000	0.000
252	B	342	TYR	0	-0.084	-0.054	16.616	0.042	0.042	0.000	0.000	0.000	0.000
253	B	343	ARG	1	0.903	0.940	16.397	-12.924	-12.924	0.000	0.000	0.000	0.000
254	B	344	LYS	1	0.905	0.936	7.524	-24.993	-24.993	0.000	0.000	0.000	0.000
255	B	345	PHE	0	-0.010	-0.006	12.322	-0.750	-0.750	0.000	0.000	0.000	0.000
256	B	346	LYS	1	0.916	0.957	8.838	-21.365	-21.365	0.000	0.000	0.000	0.000
257	B	347	THR	0	0.025	0.021	10.319	-1.223	-1.223	0.000	0.000	0.000	0.000
258	B	348	ARG	1	0.937	0.956	10.941	-14.138	-14.138	0.000	0.000	0.000	0.000
259	B	349	ILE	0	0.038	0.016	9.107	0.214	0.214	0.000	0.000	0.000	0.000
260	B	350	VAL	0	0.017	0.011	9.430	-1.681	-1.681	0.000	0.000	0.000	0.000
261	B	351	GLY	0	0.000	0.012	10.650	0.926	0.926	0.000	0.000	0.000	0.000
262	B	352	ASN	0	-0.024	-0.011	9.598	-0.241	-0.241	0.000	0.000	0.000	0.000
263	B	353	VAL	0	0.048	0.004	11.496	-1.303	-1.303	0.000	0.000	0.000	0.000
264	B	354	ASP	-1	-0.913	-0.949	10.457	24.499	24.499	0.000	0.000	0.000	0.000
265	B	355	CYS	0	-0.069	-0.036	13.115	-1.033	-1.033	0.000	0.000	0.000	0.000
266	B	356	VAL	0	-0.030	-0.005	15.688	-0.992	-0.992	0.000	0.000	0.000	0.000
267	B	357	ILE	0	0.013	-0.002	18.703	-0.171	-0.171	0.000	0.000	0.000	0.000
268	B	358	LYS	1	0.959	0.979	18.218	-15.699	-15.699	0.000	0.000	0.000	0.000
269	B	359	SER	0	-0.010	-0.002	23.355	-0.350	-0.350	0.000	0.000	0.000	0.000
270	B	360	ASP	-1	-0.870	-0.914	27.099	10.012	10.012	0.000	0.000	0.000	0.000
271	B	361	PHE	0	0.008	-0.027	27.535	-0.265	-0.265	0.000	0.000	0.000	0.000
272	B	362	SER	0	-0.068	-0.038	31.549	-0.349	-0.349	0.000	0.000	0.000	0.000
273	B	363	SER	0	-0.025	-0.004	33.885	-0.298	-0.298	0.000	0.000	0.000	0.000
274	B	364	LEU	0	-0.018	0.007	34.434	-0.273	-0.273	0.000	0.000	0.000	0.000
275	B	365	LYS	1	0.841	0.909	37.724	-7.011	-7.011	0.000	0.000	0.000	0.000
276	B	366	LEU	0	0.003	-0.007	36.213	-0.038	-0.038	0.000	0.000	0.000	0.000
277	B	367	ASP	-1	-0.858	-0.909	40.890	6.844	6.844	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:GLU)