FMO DATABASE

FMODB ID: GQMN1

Calculation Name: 3H4J-B-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H4J

Chain ID: B

ChEMBL ID:

UniProt ID: O74536

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5234618.42753
FMO2-HF: Nuclear repulsion	5099511.476484
FMO2-HF: Total energy	-135106.951046
FMO2-MP2: Total energy	-135497.882863

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:ACE )

Summations of interaction energy for fragment #1(B:26:ACE )

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.
1.195	2.126	-0.006	-0.425	-0.5	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.000

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].
3	B	28	LYS	1	1.012	1.004	3.857	1.349	2.169	-0.006	-0.401	-0.413
4	B	29	ARG	1	0.953	0.985	5.873	0.244	0.244	0.000	0.000	0.000
5	B	30	HIS	0	-0.010	-0.011	7.045	0.224	0.224	0.000	0.000	0.000
6	B	31	ILE	0	0.019	0.001	8.601	-0.230	-0.230	0.000	0.000	0.000
7	B	32	GLY	0	0.041	0.046	11.475	0.080	0.080	0.000	0.000	0.000
8	B	33	PRO	0	-0.016	-0.016	15.054	-0.002	-0.002	0.000	0.000	0.000
9	B	34	TYR	0	0.070	0.032	13.484	0.036	0.036	0.000	0.000	0.000
10	B	35	ILE	0	-0.026	0.007	11.410	-0.096	-0.096	0.000	0.000	0.000
11	B	36	ILE	0	-0.050	-0.054	6.401	0.013	0.013	0.000	0.000	0.000
12	B	37	ARG	1	0.893	0.924	9.340	0.125	0.125	0.000	0.000	0.000
13	B	38	GLU	-1	-0.886	-0.932	9.299	0.173	0.173	0.000	0.000	0.000
14	B	39	THR	0	-0.113	-0.055	6.869	-0.059	-0.059	0.000	0.000	0.000
15	B	40	LEU	0	0.064	0.021	9.437	0.043	0.043	0.000	0.000	0.000
16	B	41	GLY	0	0.069	0.043	12.023	0.011	0.011	0.000	0.000	0.000
17	B	42	GLU	-1	-0.962	-0.982	9.288	0.251	0.251	0.000	0.000	0.000
18	B	43	GLY	0	0.062	0.035	12.574	-0.006	-0.006	0.000	0.000	0.000
19	B	44	SER	0	0.019	-0.012	13.283	-0.007	-0.007	0.000	0.000	0.000
20	B	45	PHE	0	-0.070	-0.027	13.817	0.007	0.007	0.000	0.000	0.000
21	B	46	GLY	0	0.035	0.015	9.783	-0.073	-0.073	0.000	0.000	0.000
22	B	47	LYS	1	0.924	0.972	4.432	-0.861	-0.823	0.000	-0.007	-0.031
23	B	48	VAL	0	0.051	0.029	9.233	-0.110	-0.110	0.000	0.000	0.000
24	B	49	LYS	1	0.850	0.927	4.000	0.482	0.555	0.000	-0.017	-0.056
25	B	50	LEU	0	0.072	0.067	10.566	-0.046	-0.046	0.000	0.000	0.000
26	B	51	ALA	0	-0.047	-0.041	11.491	-0.021	-0.021	0.000	0.000	0.000
27	B	52	THR	0	0.058	0.030	13.210	0.029	0.029	0.000	0.000	0.000
28	B	53	HIS	0	0.018	0.012	15.759	-0.021	-0.021	0.000	0.000	0.000
29	B	54	TYR	0	-0.004	-0.016	16.413	0.024	0.024	0.000	0.000	0.000
30	B	55	LYS	1	0.897	0.975	17.864	0.087	0.087	0.000	0.000	0.000
31	B	56	THR	0	-0.013	-0.024	21.543	0.015	0.015	0.000	0.000	0.000
32	B	57	GLN	0	-0.002	-0.003	19.284	0.006	0.006	0.000	0.000	0.000
33	B	58	GLN	0	-0.050	-0.043	19.926	0.011	0.011	0.000	0.000	0.000
34	B	59	LYN	0	0.066	0.065	17.644	-0.030	-0.030	0.000	0.000	0.000
35	B	60	VAL	0	-0.015	-0.003	15.309	-0.004	-0.004	0.000	0.000	0.000
36	B	61	ALA	0	0.066	0.022	15.105	0.002	0.002	0.000	0.000	0.000
37	B	62	LEU	0	-0.056	-0.036	10.533	-0.032	-0.032	0.000	0.000	0.000
38	B	63	LYS	1	0.939	0.964	11.759	0.114	0.114	0.000	0.000	0.000
39	B	64	PHE	0	-0.060	-0.038	7.067	-0.126	-0.126	0.000	0.000	0.000
40	B	65	ILE	0	0.021	0.029	10.905	0.070	0.070	0.000	0.000	0.000
41	B	66	SER	0	0.073	0.058	10.681	-0.053	-0.053	0.000	0.000	0.000
42	B	67	ARG	1	0.919	0.947	11.892	0.408	0.408	0.000	0.000	0.000
43	B	68	GLN	0	-0.049	-0.018	9.108	0.126	0.126	0.000	0.000	0.000
44	B	69	LEU	0	0.022	-0.016	12.363	0.029	0.029	0.000	0.000	0.000
45	B	70	LEU	0	0.008	0.030	15.683	0.020	0.020	0.000	0.000	0.000
46	B	71	LYS	1	0.921	0.961	17.861	0.189	0.189	0.000	0.000	0.000
47	B	72	LYS	1	0.942	0.959	16.375	0.049	0.049	0.000	0.000	0.000
48	B	73	SER	0	-0.017	0.008	19.599	0.017	0.017	0.000	0.000	0.000
49	B	74	ASP	-1	-0.914	-0.930	22.085	-0.054	-0.054	0.000	0.000	0.000
50	B	75	MET	0	-0.071	-0.053	23.028	0.000	0.000	0.000	0.000	0.000
51	B	76	HIS	0	0.021	0.015	20.092	-0.016	-0.016	0.000	0.000	0.000
52	B	77	MET	0	0.064	0.034	22.257	-0.009	-0.009	0.000	0.000	0.000
53	B	78	ARG	1	0.961	0.957	25.455	0.056	0.056	0.000	0.000	0.000
54	B	79	VAL	0	0.056	0.042	19.384	0.002	0.002	0.000	0.000	0.000
55	B	80	GLU	-1	-0.911	-0.965	21.847	-0.130	-0.130	0.000	0.000	0.000
56	B	81	ARG	1	0.974	0.983	22.761	0.072	0.072	0.000	0.000	0.000
57	B	82	GLU	-1	-0.958	-0.971	23.357	-0.082	-0.082	0.000	0.000	0.000
58	B	83	ILE	0	-0.022	-0.025	20.181	-0.001	-0.001	0.000	0.000	0.000
59	B	84	SER	0	-0.026	-0.041	23.338	0.002	0.002	0.000	0.000	0.000
60	B	85	TYR	0	0.040	0.026	25.246	0.004	0.004	0.000	0.000	0.000
61	B	86	LEU	0	0.037	0.006	23.422	0.003	0.003	0.000	0.000	0.000
62	B	87	LYS	1	0.817	0.958	22.681	0.157	0.157	0.000	0.000	0.000
63	B	88	LEU	0	-0.022	-0.002	25.807	0.000	0.000	0.000	0.000	0.000
64	B	89	LEU	0	0.012	0.024	28.297	0.007	0.007	0.000	0.000	0.000
65	B	90	ARG	1	0.782	0.883	24.793	0.096	0.096	0.000	0.000	0.000
66	B	91	HIS	0	0.110	0.080	30.437	0.002	0.002	0.000	0.000	0.000
67	B	92	PRO	0	0.011	-0.008	30.810	-0.003	-0.003	0.000	0.000	0.000
68	B	93	HIS	0	0.000	0.020	31.532	0.002	0.002	0.000	0.000	0.000
69	B	94	ILE	0	-0.023	0.016	27.895	0.003	0.003	0.000	0.000	0.000
70	B	95	ILE	0	-0.027	-0.003	22.467	-0.004	-0.004	0.000	0.000	0.000
71	B	96	LYS	1	0.935	0.962	24.851	0.061	0.061	0.000	0.000	0.000
72	B	97	LEU	0	-0.003	0.021	19.480	-0.010	-0.010	0.000	0.000	0.000
73	B	98	TYR	0	-0.007	-0.038	20.756	0.006	0.006	0.000	0.000	0.000
74	B	99	ASP	-1	-0.850	-0.947	19.201	-0.207	-0.207	0.000	0.000	0.000
75	B	100	VAL	0	-0.043	-0.001	17.859	-0.011	-0.011	0.000	0.000	0.000
76	B	101	ILE	0	0.034	0.021	14.057	-0.004	-0.004	0.000	0.000	0.000
77	B	102	THR	0	-0.027	-0.004	14.323	-0.037	-0.037	0.000	0.000	0.000
78	B	103	THR	0	-0.005	-0.006	10.078	-0.063	-0.063	0.000	0.000	0.000
79	B	104	PRO	0	-0.008	-0.043	11.648	0.039	0.039	0.000	0.000	0.000
80	B	105	THR	0	-0.024	-0.012	7.388	0.153	0.153	0.000	0.000	0.000
81	B	106	ASP	-1	-0.868	-0.937	7.786	-0.882	-0.882	0.000	0.000	0.000
82	B	107	ILE	0	-0.013	-0.006	11.078	-0.005	-0.005	0.000	0.000	0.000
83	B	108	VAL	0	-0.017	-0.032	10.391	-0.002	-0.002	0.000	0.000	0.000
84	B	109	MET	0	0.007	0.018	13.262	0.028	0.028	0.000	0.000	0.000
85	B	110	VAL	0	-0.039	-0.014	15.420	-0.011	-0.011	0.000	0.000	0.000
86	B	111	ILE	0	0.031	-0.002	16.995	0.021	0.021	0.000	0.000	0.000
87	B	112	GLU	-1	-0.827	-0.908	18.940	-0.067	-0.067	0.000	0.000	0.000
88	B	113	TYR	0	-0.003	-0.013	18.457	0.001	0.001	0.000	0.000	0.000
89	B	114	ALA	0	0.016	-0.009	20.886	0.003	0.003	0.000	0.000	0.000
90	B	115	GLY	0	0.001	0.003	22.444	0.002	0.002	0.000	0.000	0.000
91	B	116	GLY	0	0.043	0.046	23.385	0.008	0.008	0.000	0.000	0.000
92	B	117	GLU	-1	-0.846	-0.946	26.346	0.002	0.002	0.000	0.000	0.000
93	B	118	LEU	0	0.001	-0.007	28.398	0.002	0.002	0.000	0.000	0.000
94	B	119	PHE	0	0.010	-0.021	31.647	0.001	0.001	0.000	0.000	0.000
95	B	120	ASP	-1	-0.857	-0.910	28.428	0.021	0.021	0.000	0.000	0.000
96	B	121	TYR	0	-0.012	-0.016	32.014	0.001	0.001	0.000	0.000	0.000
97	B	122	ILE	0	-0.044	-0.019	34.153	0.000	0.000	0.000	0.000	0.000
98	B	123	VAL	0	-0.001	-0.012	35.066	0.000	0.000	0.000	0.000	0.000
99	B	124	GLU	-1	-1.008	-0.981	33.868	0.017	0.017	0.000	0.000	0.000
100	B	125	LYS	1	0.860	0.926	37.046	-0.002	-0.002	0.000	0.000	0.000
101	B	126	LYS	1	0.890	0.970	39.344	-0.014	-0.014	0.000	0.000	0.000
102	B	127	ARG	1	0.868	0.941	40.910	-0.005	-0.005	0.000	0.000	0.000
103	B	128	MET	0	-0.019	0.006	39.888	0.000	0.000	0.000	0.000	0.000
104	B	129	THR	0	-0.027	-0.030	43.457	0.000	0.000	0.000	0.000	0.000
105	B	130	GLU	-1	-0.764	-0.902	45.059	-0.005	-0.005	0.000	0.000	0.000
106	B	131	ASP	-1	-0.893	-0.949	46.018	-0.008	-0.008	0.000	0.000	0.000
107	B	132	GLU	-1	-0.874	-0.926	41.464	-0.003	-0.003	0.000	0.000	0.000
108	B	133	GLY	0	0.029	-0.001	41.383	-0.001	-0.001	0.000	0.000	0.000
109	B	134	ARG	1	0.879	0.946	41.679	0.008	0.008	0.000	0.000	0.000
110	B	135	ARG	1	0.888	0.965	36.003	0.014	0.014	0.000	0.000	0.000
111	B	136	PHE	0	0.011	-0.008	35.209	-0.002	-0.002	0.000	0.000	0.000
112	B	137	PHE	0	0.001	-0.015	37.975	-0.002	-0.002	0.000	0.000	0.000
113	B	138	GLN	0	-0.014	-0.022	40.268	-0.002	-0.002	0.000	0.000	0.000
114	B	139	GLN	0	0.043	0.027	35.719	-0.001	-0.001	0.000	0.000	0.000
115	B	140	ILE	0	0.004	0.003	34.739	-0.003	-0.003	0.000	0.000	0.000
116	B	141	ILE	0	-0.024	-0.009	36.565	-0.002	-0.002	0.000	0.000	0.000
117	B	142	CYS	0	-0.037	-0.018	38.788	-0.001	-0.001	0.000	0.000	0.000
118	B	143	ALA	0	0.009	0.021	33.495	-0.002	-0.002	0.000	0.000	0.000
119	B	144	ILE	0	0.052	-0.001	34.899	-0.003	-0.003	0.000	0.000	0.000
120	B	145	GLU	-1	-0.895	-0.939	36.280	-0.029	-0.029	0.000	0.000	0.000
121	B	146	TYR	0	0.008	-0.050	32.640	-0.003	-0.003	0.000	0.000	0.000
122	B	147	CYS	0	-0.043	-0.012	33.263	-0.004	-0.004	0.000	0.000	0.000
123	B	148	HIS	0	-0.049	-0.032	35.339	-0.001	-0.001	0.000	0.000	0.000
124	B	149	ARG	1	0.837	0.924	38.471	0.034	0.034	0.000	0.000	0.000
125	B	150	HIS	0	-0.049	-0.022	35.420	-0.001	-0.001	0.000	0.000	0.000
126	B	151	LYS	1	0.923	0.958	35.331	0.035	0.035	0.000	0.000	0.000
127	B	152	ILE	0	-0.021	0.020	30.152	-0.003	-0.003	0.000	0.000	0.000
128	B	153	VAL	0	-0.011	-0.037	29.854	0.004	0.004	0.000	0.000	0.000
129	B	154	HIS	0	-0.035	0.008	25.544	0.003	0.003	0.000	0.000	0.000
130	B	155	ARG	1	0.920	0.954	29.760	0.028	0.028	0.000	0.000	0.000
131	B	156	ASP	-1	-0.928	-0.936	28.283	-0.022	-0.022	0.000	0.000	0.000
132	B	157	LEU	0	-0.022	-0.024	30.071	0.000	0.000	0.000	0.000	0.000
133	B	158	LYS	1	0.891	0.946	29.506	0.011	0.011	0.000	0.000	0.000
134	B	159	PRO	0	-0.020	-0.028	29.962	-0.002	-0.002	0.000	0.000	0.000
135	B	160	GLU	-1	-0.789	-0.836	25.362	-0.001	-0.001	0.000	0.000	0.000
136	B	161	ASN	0	-0.011	-0.012	25.660	0.003	0.003	0.000	0.000	0.000
137	B	162	LEU	0	-0.057	-0.017	27.347	-0.005	-0.005	0.000	0.000	0.000
138	B	163	LEU	0	0.049	0.024	23.188	0.003	0.003	0.000	0.000	0.000
139	B	164	LEU	0	-0.029	-0.007	27.517	-0.001	-0.001	0.000	0.000	0.000
140	B	165	ASP	-1	-0.805	-0.898	27.130	-0.028	-0.028	0.000	0.000	0.000
141	B	166	ASP	-1	-0.929	-0.977	27.413	-0.021	-0.021	0.000	0.000	0.000
142	B	167	ASN	0	-0.053	-0.006	29.550	0.004	0.004	0.000	0.000	0.000
143	B	168	LEU	0	-0.003	-0.011	31.807	0.001	0.001	0.000	0.000	0.000
144	B	169	ASN	0	-0.047	-0.028	31.492	0.002	0.002	0.000	0.000	0.000
145	B	170	VAL	0	0.036	0.011	30.976	0.000	0.000	0.000	0.000	0.000
146	B	171	LYS	1	0.771	0.896	27.101	0.041	0.041	0.000	0.000	0.000
147	B	172	ILE	0	0.017	-0.002	27.958	0.002	0.002	0.000	0.000	0.000
148	B	173	ALA	0	-0.007	-0.013	23.493	-0.009	-0.009	0.000	0.000	0.000
149	B	174	ASP	-1	-0.795	-0.890	24.846	-0.032	-0.032	0.000	0.000	0.000
150	B	175	PHE	0	0.010	-0.003	19.632	-0.012	-0.012	0.000	0.000	0.000
151	B	176	GLY	0	-0.017	-0.002	19.383	-0.008	-0.008	0.000	0.000	0.000
152	B	177	LEU	0	-0.010	-0.017	16.943	-0.004	-0.004	0.000	0.000	0.000
153	B	178	SER	0	-0.022	-0.002	19.264	0.018	0.018	0.000	0.000	0.000
154	B	179	ASN	0	0.090	0.036	21.284	-0.012	-0.012	0.000	0.000	0.000
155	B	180	ILE	0	-0.070	-0.032	14.877	0.008	0.008	0.000	0.000	0.000
156	B	181	MET	0	-0.070	-0.049	18.180	0.002	0.002	0.000	0.000	0.000
157	B	182	THR	0	0.000	0.031	19.654	0.003	0.003	0.000	0.000	0.000
158	B	183	ASP	-1	-0.822	-0.910	21.920	0.055	0.055	0.000	0.000	0.000
159	B	184	GLY	0	-0.027	0.009	17.697	0.014	0.014	0.000	0.000	0.000
160	B	185	ASN	0	-0.035	-0.022	17.514	0.019	0.019	0.000	0.000	0.000
161	B	186	PHE	0	0.027	-0.016	15.010	-0.012	-0.012	0.000	0.000	0.000
162	B	187	LEU	0	-0.067	-0.035	18.027	-0.007	-0.007	0.000	0.000	0.000
163	B	188	LYS	1	0.938	1.001	20.832	-0.030	-0.030	0.000	0.000	0.000
164	B	189	THR	0	0.008	0.008	23.585	-0.009	-0.009	0.000	0.000	0.000
165	B	190	SER	0	-0.026	-0.074	25.962	0.002	0.002	0.000	0.000	0.000
166	B	191	CYS	0	-0.032	-0.044	29.487	-0.003	-0.003	0.000	0.000	0.000
167	B	192	GLY	0	0.056	0.029	31.680	-0.002	-0.002	0.000	0.000	0.000
168	B	193	SER	0	0.009	0.028	25.538	-0.004	-0.004	0.000	0.000	0.000
169	B	194	PRO	0	0.039	0.000	26.304	0.004	0.004	0.000	0.000	0.000
170	B	195	ASN	0	-0.022	-0.012	22.133	0.000	0.000	0.000	0.000	0.000
171	B	196	TYR	0	-0.073	-0.023	25.946	0.007	0.007	0.000	0.000	0.000
172	B	197	ALA	0	-0.020	-0.013	28.933	0.003	0.003	0.000	0.000	0.000
173	B	198	ALA	0	0.034	0.025	31.241	-0.002	-0.002	0.000	0.000	0.000
174	B	199	PRO	0	0.019	-0.009	31.628	-0.001	-0.001	0.000	0.000	0.000
175	B	200	GLU	-1	-0.915	-0.971	33.960	0.000	0.000	0.000	0.000	0.000
176	B	201	VAL	0	-0.049	0.002	35.883	0.000	0.000	0.000	0.000	0.000
177	B	202	ILE	0	-0.023	-0.004	34.175	0.000	0.000	0.000	0.000	0.000
178	B	203	ASN	0	0.034	0.031	37.425	-0.002	-0.002	0.000	0.000	0.000
179	B	204	GLY	0	-0.004	-0.035	38.601	0.000	0.000	0.000	0.000	0.000
180	B	205	LYS	1	0.963	1.001	36.401	0.027	0.027	0.000	0.000	0.000
181	B	206	LEU	0	-0.005	-0.012	38.089	-0.002	-0.002	0.000	0.000	0.000
182	B	207	TYR	0	-0.015	-0.004	32.041	0.002	0.002	0.000	0.000	0.000
183	B	208	ALA	0	-0.026	-0.024	35.580	-0.001	-0.001	0.000	0.000	0.000
184	B	209	GLY	0	0.028	0.032	36.902	-0.001	-0.001	0.000	0.000	0.000
185	B	210	PRO	0	0.053	0.022	39.425	0.000	0.000	0.000	0.000	0.000
186	B	211	GLU	-1	-0.831	-0.932	40.772	-0.018	-0.018	0.000	0.000	0.000
187	B	212	VAL	0	-0.046	-0.008	37.502	0.002	0.002	0.000	0.000	0.000
188	B	213	ASP	-1	-0.803	-0.920	35.930	-0.024	-0.024	0.000	0.000	0.000
189	B	214	VAL	0	-0.033	-0.004	38.573	0.001	0.001	0.000	0.000	0.000
190	B	215	TRP	0	0.010	0.008	39.934	0.002	0.002	0.000	0.000	0.000
191	B	216	SER	0	-0.016	-0.019	36.662	0.002	0.002	0.000	0.000	0.000
192	B	217	CYS	0	-0.001	0.007	38.280	0.001	0.001	0.000	0.000	0.000
193	B	218	GLY	0	0.043	0.009	39.641	0.001	0.001	0.000	0.000	0.000
194	B	219	ILE	0	-0.068	-0.030	39.205	0.002	0.002	0.000	0.000	0.000
195	B	220	VAL	0	0.048	0.016	36.219	0.002	0.002	0.000	0.000	0.000
196	B	221	LEU	0	0.006	0.011	39.026	0.001	0.001	0.000	0.000	0.000
197	B	222	TYR	0	0.022	0.004	42.118	0.001	0.001	0.000	0.000	0.000
198	B	223	VAL	0	-0.011	-0.008	38.323	0.001	0.001	0.000	0.000	0.000
199	B	224	MET	0	-0.039	0.008	38.535	0.001	0.001	0.000	0.000	0.000
200	B	225	LEU	0	0.016	0.005	40.971	0.001	0.001	0.000	0.000	0.000
201	B	226	VAL	0	-0.054	-0.035	44.488	0.001	0.001	0.000	0.000	0.000
202	B	227	GLY	0	-0.007	0.005	41.934	0.001	0.001	0.000	0.000	0.000
203	B	228	ARG	1	0.948	0.986	41.525	-0.004	-0.004	0.000	0.000	0.000
204	B	229	LEU	0	0.042	0.009	38.656	-0.002	-0.002	0.000	0.000	0.000
205	B	230	PRO	0	0.016	-0.004	42.740	0.000	0.000	0.000	0.000	0.000
206	B	231	PHE	0	-0.037	-0.030	43.703	0.001	0.001	0.000	0.000	0.000
207	B	232	ASP	-1	-0.804	-0.880	45.585	0.009	0.009	0.000	0.000	0.000
208	B	233	ASP	-1	-0.883	-0.940	47.945	0.007	0.007	0.000	0.000	0.000
209	B	234	GLU	-1	-0.985	-1.002	50.786	0.005	0.005	0.000	0.000	0.000
210	B	235	PHE	0	-0.060	-0.015	53.174	0.000	0.000	0.000	0.000	0.000
211	B	236	ILE	0	-0.050	-0.029	48.823	0.001	0.001	0.000	0.000	0.000
212	B	237	PRO	0	-0.015	-0.012	47.099	0.000	0.000	0.000	0.000	0.000
213	B	238	ASN	0	-0.038	-0.021	42.821	0.000	0.000	0.000	0.000	0.000
214	B	239	LEU	0	0.007	0.016	44.586	0.001	0.001	0.000	0.000	0.000
215	B	240	PHE	0	-0.008	0.006	43.833	-0.001	-0.001	0.000	0.000	0.000
216	B	241	LYS	1	0.889	0.943	45.918	-0.005	-0.005	0.000	0.000	0.000
217	B	242	LYS	1	0.940	0.951	48.779	-0.002	-0.002	0.000	0.000	0.000
218	B	243	VAL	0	0.011	0.019	45.403	0.000	0.000	0.000	0.000	0.000
219	B	244	ASN	0	-0.051	-0.025	48.751	0.000	0.000	0.000	0.000	0.000
220	B	245	SER	0	0.033	0.009	50.888	0.000	0.000	0.000	0.000	0.000
221	B	246	CYS	0	0.041	0.023	51.607	-0.001	-0.001	0.000	0.000	0.000
222	B	247	VAL	0	0.044	0.017	48.879	0.001	0.001	0.000	0.000	0.000
223	B	248	TYR	0	0.021	0.006	52.279	0.000	0.000	0.000	0.000	0.000
224	B	249	VAL	0	0.030	0.022	54.685	0.000	0.000	0.000	0.000	0.000
225	B	250	MET	0	-0.030	0.002	50.108	0.000	0.000	0.000	0.000	0.000
226	B	251	PRO	0	0.017	0.006	49.880	0.000	0.000	0.000	0.000	0.000
227	B	252	ASP	-1	-0.845	-0.921	53.122	0.000	0.000	0.000	0.000	0.000
228	B	253	PHE	0	-0.126	-0.054	48.583	0.000	0.000	0.000	0.000	0.000
229	B	254	LEU	0	-0.012	0.000	48.357	0.000	0.000	0.000	0.000	0.000
230	B	255	SER	0	0.011	-0.004	51.665	0.000	0.000	0.000	0.000	0.000
231	B	256	PRO	0	0.050	-0.004	53.522	0.000	0.000	0.000	0.000	0.000
232	B	257	GLY	0	-0.023	-0.006	53.358	0.000	0.000	0.000	0.000	0.000
233	B	258	ALA	0	0.055	0.034	49.118	-0.001	-0.001	0.000	0.000	0.000
234	B	259	GLN	0	-0.004	-0.026	49.818	0.000	0.000	0.000	0.000	0.000
235	B	260	SER	0	-0.031	-0.009	51.677	0.000	0.000	0.000	0.000	0.000
236	B	261	LEU	0	0.021	0.016	47.335	0.000	0.000	0.000	0.000	0.000
237	B	262	ILE	0	0.054	0.017	46.224	0.000	0.000	0.000	0.000	0.000
238	B	263	ARG	1	0.804	0.893	48.226	0.003	0.003	0.000	0.000	0.000
239	B	264	ARG	1	0.846	0.922	50.566	0.010	0.010	0.000	0.000	0.000
240	B	265	MET	0	-0.026	0.016	44.753	-0.001	-0.001	0.000	0.000	0.000
241	B	266	ILE	0	-0.036	-0.011	44.790	0.000	0.000	0.000	0.000	0.000
242	B	267	VAL	0	-0.003	0.013	46.784	0.001	0.001	0.000	0.000	0.000
243	B	268	ALA	0	0.004	-0.002	47.622	-0.001	-0.001	0.000	0.000	0.000
244	B	269	ASP	-1	-0.840	-0.909	47.614	-0.010	-0.010	0.000	0.000	0.000
245	B	270	PRO	0	0.000	-0.028	45.623	0.000	0.000	0.000	0.000	0.000
246	B	271	MET	0	0.011	-0.010	47.321	-0.001	-0.001	0.000	0.000	0.000
247	B	272	GLN	0	-0.118	-0.035	50.310	0.000	0.000	0.000	0.000	0.000
248	B	273	ARG	1	0.749	0.869	43.509	0.011	0.011	0.000	0.000	0.000
249	B	274	ILE	0	-0.014	0.003	47.096	-0.001	-0.001	0.000	0.000	0.000
250	B	275	THR	0	0.009	-0.059	46.090	-0.001	-0.001	0.000	0.000	0.000
251	B	276	ILE	0	0.081	0.013	41.370	0.001	0.001	0.000	0.000	0.000
252	B	277	GLN	0	0.053	0.038	44.775	0.000	0.000	0.000	0.000	0.000
253	B	278	GLU	-1	-0.870	-0.889	47.439	-0.014	-0.014	0.000	0.000	0.000
254	B	279	ILE	0	0.002	0.006	44.195	0.001	0.001	0.000	0.000	0.000
255	B	280	ARG	1	0.822	0.891	42.721	0.025	0.025	0.000	0.000	0.000
256	B	281	ARG	1	0.906	0.943	47.415	0.017	0.017	0.000	0.000	0.000
257	B	282	ASP	-1	-0.850	-0.923	49.812	-0.010	-0.010	0.000	0.000	0.000
258	B	283	PRO	0	0.024	0.007	50.976	0.000	0.000	0.000	0.000	0.000
259	B	284	TRP	0	0.009	0.015	46.027	-0.001	-0.001	0.000	0.000	0.000
260	B	285	PHE	0	0.019	-0.001	43.109	0.000	0.000	0.000	0.000	0.000
261	B	286	ASN	0	-0.040	-0.031	47.062	-0.002	-0.002	0.000	0.000	0.000
262	B	287	VAL	0	-0.029	0.008	49.114	-0.001	-0.001	0.000	0.000	0.000
263	B	288	ASN	0	-0.045	-0.043	46.871	0.001	0.001	0.000	0.000	0.000
264	B	289	LEU	0	-0.029	0.016	43.807	-0.001	-0.001	0.000	0.000	0.000
265	B	290	PRO	0	0.010	0.012	41.187	0.000	0.000	0.000	0.000	0.000
266	B	291	ASP	-1	-0.821	-0.932	43.625	-0.027	-0.027	0.000	0.000	0.000
267	B	292	TYR	0	-0.068	-0.058	36.948	0.000	0.000	0.000	0.000	0.000
268	B	293	LEU	0	0.020	-0.013	38.416	-0.002	-0.002	0.000	0.000	0.000
269	B	294	ARG	1	0.896	0.973	42.020	0.022	0.022	0.000	0.000	0.000
270	B	295	PRO	0	0.004	-0.004	44.583	-0.002	-0.002	0.000	0.000	0.000
271	B	296	MET	0	-0.031	-0.006	40.796	0.000	0.000	0.000	0.000	0.000
272	B	297	GLU	-1	-0.988	-0.988	46.295	-0.022	-0.022	0.000	0.000	0.000
273	B	298	GLU	-1	-0.948	-0.988	43.625	-0.037	-0.037	0.000	0.000	0.000
274	B	299	VAL	0	-0.066	0.011	47.749	0.001	0.001	0.000	0.000	0.000
275	B	300	GLN	0	0.085	-0.013	46.159	0.000	0.000	0.000	0.000	0.000
276	B	301	GLY	0	-0.017	-0.008	47.166	-0.001	-0.001	0.000	0.000	0.000
277	B	302	SER	0	0.010	0.005	47.434	-0.002	-0.002	0.000	0.000	0.000
278	B	303	TYR	0	0.033	0.042	42.722	0.000	0.000	0.000	0.000	0.000
279	B	304	ALA	0	-0.025	-0.029	44.407	-0.002	-0.002	0.000	0.000	0.000
280	B	305	ASP	-1	-0.816	-0.880	41.581	-0.049	-0.049	0.000	0.000	0.000
281	B	306	SER	0	0.048	-0.022	41.247	-0.002	-0.002	0.000	0.000	0.000
282	B	307	ARG	1	0.946	0.976	38.840	0.043	0.043	0.000	0.000	0.000
283	B	308	ILE	0	-0.046	-0.006	36.675	-0.005	-0.005	0.000	0.000	0.000
284	B	309	VAL	0	-0.011	0.024	36.429	-0.003	-0.003	0.000	0.000	0.000
285	B	310	SER	0	-0.011	-0.031	35.117	-0.004	-0.004	0.000	0.000	0.000
286	B	311	LYS	1	0.952	0.978	32.019	0.066	0.066	0.000	0.000	0.000
287	B	312	LEU	0	-0.049	-0.032	31.796	-0.006	-0.006	0.000	0.000	0.000
288	B	313	GLY	0	0.013	0.032	32.318	-0.002	-0.002	0.000	0.000	0.000
289	B	314	GLU	-1	-0.935	-0.986	28.179	-0.105	-0.105	0.000	0.000	0.000
290	B	315	ALA	0	-0.081	-0.037	26.654	-0.013	-0.013	0.000	0.000	0.000
291	B	316	MET	0	-0.018	0.002	27.130	-0.005	-0.005	0.000	0.000	0.000
292	B	317	GLY	0	-0.026	-0.003	28.558	-0.002	-0.002	0.000	0.000	0.000
293	B	318	PHE	0	-0.064	-0.063	29.183	0.004	0.004	0.000	0.000	0.000
294	B	319	SER	0	0.068	0.042	32.605	-0.003	-0.003	0.000	0.000	0.000
295	B	320	GLU	-1	-0.869	-0.939	35.365	-0.069	-0.069	0.000	0.000	0.000
296	B	321	ASP	-1	-0.827	-0.913	37.970	-0.060	-0.060	0.000	0.000	0.000
297	B	322	TYR	0	0.012	0.013	35.135	0.004	0.004	0.000	0.000	0.000
298	B	323	ILE	0	0.005	0.003	34.862	0.003	0.003	0.000	0.000	0.000
299	B	324	VAL	0	-0.075	-0.047	39.333	0.003	0.003	0.000	0.000	0.000
300	B	325	GLU	-1	-0.964	-1.022	42.512	-0.043	-0.043	0.000	0.000	0.000
301	B	326	ALA	0	-0.062	-0.027	40.952	0.003	0.003	0.000	0.000	0.000
302	B	327	LEU	0	-0.047	-0.024	40.299	0.002	0.002	0.000	0.000	0.000
303	B	328	ARG	1	0.854	0.947	44.313	0.046	0.046	0.000	0.000	0.000
304	B	329	SER	0	-0.005	0.013	45.333	0.002	0.002	0.000	0.000	0.000
305	B	330	ASP	-1	-0.935	-0.973	48.033	-0.031	-0.031	0.000	0.000	0.000
306	B	331	GLU	-1	-1.083	-1.032	47.274	-0.031	-0.031	0.000	0.000	0.000
307	B	332	ASN	0	0.010	0.002	43.349	-0.001	-0.001	0.000	0.000	0.000
308	B	333	ASN	0	0.034	0.048	40.634	0.000	0.000	0.000	0.000	0.000
309	B	334	GLU	-1	-0.884	-0.948	35.463	-0.061	-0.061	0.000	0.000	0.000
310	B	335	VAL	0	0.032	-0.012	36.445	-0.002	-0.002	0.000	0.000	0.000
311	B	336	LYS	1	0.856	0.932	38.461	0.038	0.038	0.000	0.000	0.000
312	B	337	GLU	-1	-0.931	-0.984	37.771	-0.046	-0.046	0.000	0.000	0.000
313	B	338	ALA	0	0.047	0.039	34.409	-0.001	-0.001	0.000	0.000	0.000
314	B	339	TYR	0	0.006	-0.005	35.979	-0.003	-0.003	0.000	0.000	0.000
315	B	340	ASN	0	0.071	-0.008	38.559	0.000	0.000	0.000	0.000	0.000
316	B	341	LEU	0	0.009	0.040	33.128	0.001	0.001	0.000	0.000	0.000
317	B	342	LEU	0	-0.069	-0.042	32.361	-0.001	-0.001	0.000	0.000	0.000
318	B	343	HIS	0	-0.052	-0.010	35.779	0.000	0.000	0.000	0.000	0.000
319	B	344	GLU	-1	-0.771	-0.885	38.145	-0.038	-0.038	0.000	0.000	0.000
320	B	345	ASN	0	0.043	0.047	32.609	0.005	0.005	0.000	0.000	0.000
321	B	346	GLN	0	-0.049	-0.016	35.956	0.002	0.002	0.000	0.000	0.000
322	B	347	VAL	0	0.060	0.038	37.657	0.002	0.002	0.000	0.000	0.000
323	B	348	ILE	0	-0.053	-0.032	35.848	0.002	0.002	0.000	0.000	0.000
324	B	349	GLN	0	-0.101	-0.063	33.618	-0.001	-0.001	0.000	0.000	0.000
325	B	350	GLU	-1	-0.934	-0.977	36.802	-0.033	-0.033	0.000	0.000	0.000
326	B	351	LYS	1	0.955	0.969	40.010	0.031	0.031	0.000	0.000	0.000
327	B	352	LEU	0	-0.053	-0.020	34.901	0.002	0.002	0.000	0.000	0.000
328	B	353	GLU	-1	-0.864	-0.895	35.490	-0.047	-0.047	0.000	0.000	0.000
329	B	354	HIS	0	-0.074	0.003	38.779	0.001	0.001	0.000	0.000	0.000
330	B	355	HIS	0	-0.077	-0.084	41.739	0.004	0.004	0.000	0.000	0.000
331	B	356	HIS	0	-0.037	-0.011	41.824	0.000	0.000	0.000	0.000	0.000
332	B	357	NME	0	0.001	0.021	39.963	-0.001	-0.001	0.000	0.000	0.000

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