FMO DATABASE

FMODB ID: 7JRNK

Calculation Name: 1HQN-B-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HQN

Chain ID: B

ChEMBL ID:

UniProt ID: P22535

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	372
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5913873.454027
FMO2-HF: Nuclear repulsion	5771301.542206
FMO2-HF: Total energy	-142571.911821
FMO2-MP2: Total energy	-142992.979152

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:14:ACE )

Summations of interaction energy for fragment #1(B:14: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.
0.928	2.189	-0.003	-0.675	-0.581	0

Interaction energy analysis for fragmet #1(B:14:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.001

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	16	ARG	1	0.979	0.984	3.841	0.659	1.869	-0.003	-0.635	-0.571
4	B	17	ASN	0	0.022	0.003	4.358	0.073	0.193	0.000	-0.017	-0.103
5	B	18	GLN	0	0.088	0.031	4.752	-0.556	-0.625	0.000	-0.023	0.093
6	B	19	GLN	0	-0.026	0.000	7.633	0.255	0.255	0.000	0.000	0.000
7	B	20	ALA	0	0.006	0.003	8.983	0.116	0.116	0.000	0.000	0.000
8	B	21	MET	0	0.018	0.006	9.967	0.044	0.044	0.000	0.000	0.000
9	B	22	ALA	0	0.014	0.018	11.753	0.049	0.049	0.000	0.000	0.000
10	B	23	ALA	0	0.016	0.008	13.505	0.044	0.044	0.000	0.000	0.000
11	B	24	ASN	0	0.019	0.008	14.590	0.056	0.056	0.000	0.000	0.000
12	B	25	LEU	0	0.005	-0.002	16.008	0.023	0.023	0.000	0.000	0.000
13	B	26	GLN	0	0.024	0.015	17.814	0.021	0.021	0.000	0.000	0.000
14	B	27	ALA	0	0.033	0.004	19.248	0.015	0.015	0.000	0.000	0.000
15	B	28	ARG	1	0.839	0.876	19.171	0.093	0.093	0.000	0.000	0.000
16	B	29	GLN	0	-0.028	-0.026	21.867	0.003	0.003	0.000	0.000	0.000
17	B	30	ILE	0	0.013	0.014	23.326	0.008	0.008	0.000	0.000	0.000
18	B	31	VAL	0	0.009	0.006	24.467	0.008	0.008	0.000	0.000	0.000
19	B	32	LEU	0	-0.065	0.000	25.583	0.006	0.006	0.000	0.000	0.000
20	B	33	GLN	0	-0.066	-0.030	27.440	0.003	0.003	0.000	0.000	0.000
21	B	34	GLN	0	-0.054	-0.029	29.423	0.007	0.007	0.000	0.000	0.000
22	B	35	SER	0	-0.058	-0.026	30.184	0.004	0.004	0.000	0.000	0.000
23	B	36	TYR	0	-0.009	-0.016	32.416	-0.002	-0.002	0.000	0.000	0.000
24	B	37	PRO	0	-0.015	-0.026	33.673	0.003	0.003	0.000	0.000	0.000
25	B	38	VAL	0	0.016	0.030	35.537	0.001	0.001	0.000	0.000	0.000
26	B	39	ILE	0	0.003	-0.003	37.099	0.001	0.001	0.000	0.000	0.000
27	B	40	GLN	0	-0.014	-0.006	39.578	0.001	0.001	0.000	0.000	0.000
28	B	41	GLN	0	0.013	0.019	41.605	0.002	0.002	0.000	0.000	0.000
29	B	42	VAL	0	-0.056	-0.028	39.891	0.000	0.000	0.000	0.000	0.000
30	B	43	GLU	-1	-0.828	-0.896	43.310	0.008	0.008	0.000	0.000	0.000
31	B	44	THR	0	-0.012	-0.023	45.970	-0.001	-0.001	0.000	0.000	0.000
32	B	45	GLN	0	-0.034	-0.006	48.640	0.001	0.001	0.000	0.000	0.000
33	B	46	THR	0	0.032	0.019	51.025	0.000	0.000	0.000	0.000	0.000
34	B	47	PHE	0	-0.105	-0.059	49.462	0.001	0.001	0.000	0.000	0.000
35	B	48	ASP	-1	-0.702	-0.839	54.579	0.006	0.006	0.000	0.000	0.000
36	B	49	PRO	0	-0.033	-0.039	52.443	0.001	0.001	0.000	0.000	0.000
37	B	50	ALA	0	-0.039	-0.009	53.977	0.001	0.001	0.000	0.000	0.000
38	B	51	ASN	0	-0.069	-0.026	56.263	0.001	0.001	0.000	0.000	0.000
39	B	52	ARG	1	0.871	0.909	51.460	-0.007	-0.007	0.000	0.000	0.000
40	B	53	SER	0	0.041	0.034	49.222	0.000	0.000	0.000	0.000	0.000
41	B	54	VAL	0	-0.014	0.002	44.014	0.000	0.000	0.000	0.000	0.000
42	B	55	PHE	0	-0.014	-0.003	44.768	0.000	0.000	0.000	0.000	0.000
43	B	56	ASP	-1	-0.881	-0.933	41.097	0.020	0.020	0.000	0.000	0.000
44	B	57	VAL	0	0.015	0.018	40.662	-0.001	-0.001	0.000	0.000	0.000
45	B	58	THR	0	-0.023	-0.021	39.346	0.002	0.002	0.000	0.000	0.000
46	B	59	PRO	0	-0.044	-0.002	36.043	-0.002	-0.002	0.000	0.000	0.000
47	B	60	ALA	0	0.028	0.016	38.423	0.001	0.001	0.000	0.000	0.000
48	B	61	ASN	0	-0.014	-0.039	34.338	-0.001	-0.001	0.000	0.000	0.000
49	B	62	VAL	0	0.004	-0.002	35.169	0.000	0.000	0.000	0.000	0.000
50	B	63	GLY	0	0.066	0.051	31.684	-0.003	-0.003	0.000	0.000	0.000
51	B	64	ILE	0	-0.041	-0.020	25.783	0.003	0.003	0.000	0.000	0.000
52	B	65	VAL	0	0.005	-0.007	29.428	-0.003	-0.003	0.000	0.000	0.000
53	B	66	LYS	1	0.880	0.922	29.125	0.027	0.027	0.000	0.000	0.000
54	B	67	GLY	0	0.038	0.020	30.299	0.001	0.001	0.000	0.000	0.000
55	B	68	PHE	0	-0.013	-0.007	32.849	-0.001	-0.001	0.000	0.000	0.000
56	B	69	LEU	0	-0.002	0.014	36.470	0.000	0.000	0.000	0.000	0.000
57	B	70	VAL	0	-0.020	-0.025	39.275	0.000	0.000	0.000	0.000	0.000
58	B	71	LYS	1	0.967	0.996	41.849	0.003	0.003	0.000	0.000	0.000
59	B	72	VAL	0	-0.004	-0.011	44.956	0.001	0.001	0.000	0.000	0.000
60	B	73	THR	0	0.025	0.005	47.653	-0.001	-0.001	0.000	0.000	0.000
61	B	74	ALA	0	-0.023	-0.018	51.361	0.001	0.001	0.000	0.000	0.000
62	B	75	ALA	0	0.084	0.072	53.986	-0.001	-0.001	0.000	0.000	0.000
63	B	76	ILE	0	-0.039	-0.019	54.080	0.001	0.001	0.000	0.000	0.000
64	B	77	THR	0	0.049	0.000	58.491	-0.001	-0.001	0.000	0.000	0.000
65	B	78	ASN	0	-0.059	-0.028	61.929	0.001	0.001	0.000	0.000	0.000
66	B	79	ASN	0	-0.031	-0.026	63.419	-0.001	-0.001	0.000	0.000	0.000
67	B	80	HIS	0	0.032	0.054	65.586	0.000	0.000	0.000	0.000	0.000
68	B	81	ALA	0	-0.023	-0.020	67.398	0.000	0.000	0.000	0.000	0.000
69	B	82	THR	0	-0.066	-0.052	69.894	0.000	0.000	0.000	0.000	0.000
70	B	83	GLU	-1	-0.941	-0.967	65.751	0.003	0.003	0.000	0.000	0.000
71	B	84	ALA	0	0.003	0.009	63.622	0.000	0.000	0.000	0.000	0.000
72	B	85	VAL	0	-0.044	-0.012	58.769	0.001	0.001	0.000	0.000	0.000
73	B	86	ALA	0	-0.003	-0.031	57.638	-0.001	-0.001	0.000	0.000	0.000
74	B	87	LEU	0	-0.021	0.010	51.919	0.001	0.001	0.000	0.000	0.000
75	B	88	THR	0	-0.041	-0.024	49.868	0.000	0.000	0.000	0.000	0.000
76	B	89	ASP	-1	-0.921	-0.981	47.390	0.003	0.003	0.000	0.000	0.000
77	B	90	PHE	0	-0.051	-0.040	42.760	-0.001	-0.001	0.000	0.000	0.000
78	B	91	GLY	0	0.066	0.048	46.544	-0.001	-0.001	0.000	0.000	0.000
79	B	92	PRO	0	0.098	0.028	47.691	0.001	0.001	0.000	0.000	0.000
80	B	93	ALA	0	-0.010	0.008	42.930	0.000	0.000	0.000	0.000	0.000
81	B	94	ASN	0	-0.034	-0.013	43.703	0.002	0.002	0.000	0.000	0.000
82	B	95	LEU	0	0.032	0.019	45.948	0.001	0.001	0.000	0.000	0.000
83	B	96	VAL	0	-0.046	-0.007	41.288	0.001	0.001	0.000	0.000	0.000
84	B	97	GLN	0	-0.028	-0.018	43.105	0.001	0.001	0.000	0.000	0.000
85	B	98	ARG	1	0.866	0.923	36.793	-0.024	-0.024	0.000	0.000	0.000
86	B	99	VAL	0	0.017	0.022	36.061	-0.001	-0.001	0.000	0.000	0.000
87	B	100	ILE	0	-0.033	-0.021	33.956	0.002	0.002	0.000	0.000	0.000
88	B	101	TYR	0	-0.005	-0.034	29.501	-0.002	-0.002	0.000	0.000	0.000
89	B	102	TYR	0	-0.019	-0.014	31.281	0.005	0.005	0.000	0.000	0.000
90	B	103	ASP	-1	-0.712	-0.850	26.726	0.035	0.035	0.000	0.000	0.000
91	B	104	PRO	0	-0.009	-0.027	29.102	0.002	0.002	0.000	0.000	0.000
92	B	105	ASP	-1	-0.946	-0.951	25.997	0.043	0.043	0.000	0.000	0.000
93	B	106	ASN	0	-0.108	-0.063	29.205	0.002	0.002	0.000	0.000	0.000
94	B	107	GLN	0	0.005	0.014	24.840	0.007	0.007	0.000	0.000	0.000
95	B	108	ARG	1	0.911	0.954	28.200	-0.050	-0.050	0.000	0.000	0.000
96	B	109	HIS	0	-0.069	-0.054	25.231	0.002	0.002	0.000	0.000	0.000
97	B	110	THR	0	-0.016	-0.016	28.196	0.002	0.002	0.000	0.000	0.000
98	B	111	GLU	-1	-0.922	-0.968	30.620	0.036	0.036	0.000	0.000	0.000
99	B	112	THR	0	-0.026	-0.034	33.188	0.002	0.002	0.000	0.000	0.000
100	B	113	SER	0	0.022	0.014	35.129	-0.001	-0.001	0.000	0.000	0.000
101	B	114	GLY	0	0.074	0.037	37.873	-0.001	-0.001	0.000	0.000	0.000
102	B	115	TRP	0	0.044	0.021	37.735	-0.002	-0.002	0.000	0.000	0.000
103	B	116	HIS	0	-0.027	0.028	31.540	-0.001	-0.001	0.000	0.000	0.000
104	B	117	LEU	0	0.009	-0.003	34.190	-0.002	-0.002	0.000	0.000	0.000
105	B	118	HIS	0	0.070	0.036	35.932	-0.003	-0.003	0.000	0.000	0.000
106	B	119	PHE	0	-0.015	-0.018	36.871	-0.003	-0.003	0.000	0.000	0.000
107	B	120	VAL	0	0.012	0.012	30.966	-0.003	-0.003	0.000	0.000	0.000
108	B	121	ASN	0	-0.044	-0.021	33.660	-0.003	-0.003	0.000	0.000	0.000
109	B	122	THR	0	0.035	0.024	35.655	-0.003	-0.003	0.000	0.000	0.000
110	B	123	ALA	0	-0.051	-0.036	32.884	-0.002	-0.002	0.000	0.000	0.000
111	B	124	LYS	1	0.768	0.886	28.210	0.011	0.011	0.000	0.000	0.000
112	B	125	GLN	0	0.008	0.023	32.661	-0.002	-0.002	0.000	0.000	0.000
113	B	126	GLY	0	0.015	0.018	35.752	-0.002	-0.002	0.000	0.000	0.000
114	B	127	ALA	0	-0.042	-0.033	36.392	0.000	0.000	0.000	0.000	0.000
115	B	128	PRO	0	-0.025	-0.008	39.574	0.001	0.001	0.000	0.000	0.000
116	B	129	PHE	0	0.037	0.001	37.608	-0.001	-0.001	0.000	0.000	0.000
117	B	130	LEU	0	-0.047	-0.026	40.821	0.001	0.001	0.000	0.000	0.000
118	B	131	SER	0	-0.021	0.009	43.178	0.000	0.000	0.000	0.000	0.000
119	B	132	SER	0	-0.002	-0.003	45.736	-0.002	-0.002	0.000	0.000	0.000
120	B	133	MET	0	-0.019	-0.016	44.234	0.000	0.000	0.000	0.000	0.000
121	B	134	VAL	0	0.023	0.016	48.538	0.000	0.000	0.000	0.000	0.000
122	B	135	THR	0	-0.044	-0.031	50.591	-0.001	-0.001	0.000	0.000	0.000
123	B	136	ASP	-1	-0.907	-0.954	53.276	-0.014	-0.014	0.000	0.000	0.000
124	B	137	SER	0	-0.023	-0.013	54.693	0.000	0.000	0.000	0.000	0.000
125	B	138	PRO	0	0.015	0.009	56.687	0.001	0.001	0.000	0.000	0.000
126	B	139	ILE	0	-0.036	-0.014	56.670	0.001	0.001	0.000	0.000	0.000
127	B	140	LYS	1	0.954	0.969	57.471	0.009	0.009	0.000	0.000	0.000
128	B	141	TYR	0	-0.008	0.008	52.055	0.000	0.000	0.000	0.000	0.000
129	B	142	GLY	0	0.050	0.007	52.975	0.000	0.000	0.000	0.000	0.000
130	B	143	ASP	-1	-0.928	-0.956	52.545	-0.007	-0.007	0.000	0.000	0.000
131	B	144	VAL	0	-0.053	-0.023	53.499	0.000	0.000	0.000	0.000	0.000
132	B	145	MET	0	-0.034	-0.036	50.773	0.001	0.001	0.000	0.000	0.000
133	B	146	ASN	0	0.047	0.046	52.278	0.001	0.001	0.000	0.000	0.000
134	B	147	VAL	0	-0.051	-0.024	45.758	0.001	0.001	0.000	0.000	0.000
135	B	148	ILE	0	-0.042	-0.037	43.516	0.001	0.001	0.000	0.000	0.000
136	B	149	ASP	-1	-0.926	-0.971	48.158	-0.004	-0.004	0.000	0.000	0.000
137	B	150	ALA	0	0.043	0.013	51.522	0.001	0.001	0.000	0.000	0.000
138	B	151	PRO	0	0.013	0.055	53.671	0.000	0.000	0.000	0.000	0.000
139	B	152	ALA	0	0.041	0.005	55.922	0.001	0.001	0.000	0.000	0.000
140	B	153	THR	0	-0.065	-0.038	56.979	0.001	0.001	0.000	0.000	0.000
141	B	154	ILE	0	0.043	0.039	57.798	0.000	0.000	0.000	0.000	0.000
142	B	155	ALA	0	0.001	-0.016	61.524	0.000	0.000	0.000	0.000	0.000
143	B	156	ALA	0	0.052	0.029	65.189	0.000	0.000	0.000	0.000	0.000
144	B	157	GLY	0	-0.021	-0.008	67.092	0.000	0.000	0.000	0.000	0.000
145	B	158	ALA	0	-0.085	-0.034	64.673	0.000	0.000	0.000	0.000	0.000
146	B	159	THR	0	0.033	-0.010	61.481	0.000	0.000	0.000	0.000	0.000
147	B	160	GLY	0	-0.067	-0.028	59.241	-0.001	-0.001	0.000	0.000	0.000
148	B	161	GLU	-1	-0.888	-0.951	56.755	0.000	0.000	0.000	0.000	0.000
149	B	162	LEU	0	-0.052	-0.043	51.669	0.000	0.000	0.000	0.000	0.000
150	B	163	THR	0	-0.027	-0.001	48.827	0.000	0.000	0.000	0.000	0.000
151	B	164	MET	0	-0.041	0.000	43.269	-0.001	-0.001	0.000	0.000	0.000
152	B	165	TYR	0	-0.020	-0.028	42.351	0.000	0.000	0.000	0.000	0.000
153	B	166	TYR	0	-0.002	-0.019	38.965	0.000	0.000	0.000	0.000	0.000
154	B	167	TRP	0	-0.019	0.001	31.986	0.000	0.000	0.000	0.000	0.000
155	B	168	VAL	0	0.018	0.001	33.168	0.001	0.001	0.000	0.000	0.000
156	B	169	PRO	0	-0.067	-0.026	29.458	-0.002	-0.002	0.000	0.000	0.000
157	B	170	LEU	0	0.006	0.018	28.052	0.004	0.004	0.000	0.000	0.000
158	B	171	ALA	0	0.005	-0.015	25.563	0.001	0.001	0.000	0.000	0.000
159	B	172	TYR	0	-0.013	0.009	23.773	0.004	0.004	0.000	0.000	0.000
160	B	173	SER	0	-0.029	-0.033	25.841	0.001	0.001	0.000	0.000	0.000
161	B	174	GLU	-1	-0.826	-0.912	27.896	-0.029	-0.029	0.000	0.000	0.000
162	B	175	THR	0	-0.030	-0.011	26.554	-0.001	-0.001	0.000	0.000	0.000
163	B	176	ASP	-1	-0.843	-0.890	21.608	-0.068	-0.068	0.000	0.000	0.000
164	B	177	LEU	0	0.015	-0.011	23.147	0.009	0.009	0.000	0.000	0.000
165	B	178	THR	0	-0.061	-0.056	19.190	0.006	0.006	0.000	0.000	0.000
166	B	179	GLY	0	-0.005	-0.009	21.373	0.002	0.002	0.000	0.000	0.000
167	B	180	ALA	0	-0.043	-0.009	23.309	0.004	0.004	0.000	0.000	0.000
168	B	181	VAL	0	0.024	0.009	24.611	0.005	0.005	0.000	0.000	0.000
169	B	182	LEU	0	-0.035	-0.001	25.284	-0.005	-0.005	0.000	0.000	0.000
170	B	183	ALA	0	0.002	0.009	27.685	0.005	0.005	0.000	0.000	0.000
171	B	184	ASN	0	0.011	-0.014	30.849	-0.002	-0.002	0.000	0.000	0.000
172	B	185	VAL	0	0.033	0.025	29.733	0.000	0.000	0.000	0.000	0.000
173	B	186	PRO	0	0.004	-0.003	32.663	0.001	0.001	0.000	0.000	0.000
174	B	187	GLN	0	-0.043	-0.026	35.865	0.001	0.001	0.000	0.000	0.000
175	B	188	SER	0	-0.020	0.000	33.488	0.003	0.003	0.000	0.000	0.000
176	B	189	LYS	1	0.933	0.974	33.904	-0.010	-0.010	0.000	0.000	0.000
177	B	190	GLN	0	0.051	0.070	32.294	0.002	0.002	0.000	0.000	0.000
178	B	191	ARG	1	0.888	0.936	34.563	-0.026	-0.026	0.000	0.000	0.000
179	B	192	LEU	0	-0.002	0.004	35.482	0.001	0.001	0.000	0.000	0.000
180	B	193	LYS	1	0.936	0.973	37.497	-0.023	-0.023	0.000	0.000	0.000
181	B	194	LEU	0	-0.008	-0.011	39.128	0.000	0.000	0.000	0.000	0.000
182	B	195	GLU	-1	-0.920	-0.960	41.483	0.021	0.021	0.000	0.000	0.000
183	B	196	PHE	0	0.008	-0.014	43.962	0.000	0.000	0.000	0.000	0.000
184	B	197	ALA	0	-0.013	0.005	46.702	0.001	0.001	0.000	0.000	0.000
185	B	198	ASN	0	0.052	0.016	49.056	-0.001	-0.001	0.000	0.000	0.000
186	B	199	ASN	0	0.089	0.021	52.456	-0.001	-0.001	0.000	0.000	0.000
187	B	200	ASN	0	-0.025	0.002	53.128	-0.001	-0.001	0.000	0.000	0.000
188	B	201	THR	0	-0.010	-0.012	48.481	0.000	0.000	0.000	0.000	0.000
189	B	202	ALA	0	0.012	0.015	51.170	0.000	0.000	0.000	0.000	0.000
190	B	203	PHE	0	0.050	0.034	52.373	-0.001	-0.001	0.000	0.000	0.000
191	B	204	ALA	0	0.019	0.019	53.410	0.001	0.001	0.000	0.000	0.000
192	B	205	ALA	0	0.077	0.027	55.475	-0.001	-0.001	0.000	0.000	0.000
193	B	206	VAL	0	0.043	0.007	57.477	0.000	0.000	0.000	0.000	0.000
194	B	207	GLY	0	-0.038	-0.015	57.633	0.000	0.000	0.000	0.000	0.000
195	B	208	ALA	0	-0.029	0.000	54.903	0.001	0.001	0.000	0.000	0.000
196	B	209	ASN	0	0.003	-0.030	47.726	-0.001	-0.001	0.000	0.000	0.000
197	B	210	PRO	0	0.027	0.016	50.002	0.000	0.000	0.000	0.000	0.000
198	B	211	LEU	0	-0.052	-0.014	43.072	0.000	0.000	0.000	0.000	0.000
199	B	212	GLU	-1	-0.941	-0.982	44.360	0.015	0.015	0.000	0.000	0.000
200	B	213	ALA	0	0.016	0.031	47.013	0.000	0.000	0.000	0.000	0.000
201	B	214	ILE	0	-0.077	-0.015	49.454	0.000	0.000	0.000	0.000	0.000
202	B	215	TYR	0	0.047	-0.009	51.334	-0.001	-0.001	0.000	0.000	0.000
203	B	216	GLN	0	-0.036	-0.029	54.642	0.001	0.001	0.000	0.000	0.000
204	B	217	GLY	0	-0.005	0.001	56.541	-0.001	-0.001	0.000	0.000	0.000
205	B	218	ALA	0	-0.022	-0.018	60.221	0.001	0.001	0.000	0.000	0.000
206	B	219	GLY	0	0.044	0.034	62.953	0.000	0.000	0.000	0.000	0.000
207	B	220	ALA	0	-0.038	-0.032	58.631	0.000	0.000	0.000	0.000	0.000
208	B	221	ALA	0	-0.069	-0.037	60.292	0.000	0.000	0.000	0.000	0.000
209	B	222	ASP	-1	-0.841	-0.910	62.175	0.006	0.006	0.000	0.000	0.000
210	B	223	CYS	0	-0.100	-0.033	59.255	-0.001	-0.001	0.000	0.000	0.000
211	B	224	GLU	-1	-0.899	-0.955	58.895	0.006	0.006	0.000	0.000	0.000
212	B	225	PHE	0	-0.104	-0.067	51.987	-0.001	-0.001	0.000	0.000	0.000
213	B	226	GLU	-1	-0.805	-0.858	57.642	0.004	0.004	0.000	0.000	0.000
214	B	227	GLU	-1	-0.985	-1.011	56.558	0.002	0.002	0.000	0.000	0.000
215	B	228	ILE	0	-0.024	-0.004	49.934	0.000	0.000	0.000	0.000	0.000
216	B	229	SER	0	0.014	0.024	51.539	0.000	0.000	0.000	0.000	0.000
217	B	230	TYR	0	-0.086	-0.072	45.443	0.000	0.000	0.000	0.000	0.000
218	B	231	THR	0	0.004	-0.008	45.718	0.000	0.000	0.000	0.000	0.000
219	B	232	VAL	0	-0.023	0.005	40.200	-0.001	-0.001	0.000	0.000	0.000
220	B	233	TYR	0	0.018	0.002	41.101	-0.001	-0.001	0.000	0.000	0.000
221	B	234	GLN	0	0.018	0.004	34.710	0.001	0.001	0.000	0.000	0.000
222	B	235	SER	0	-0.001	-0.005	34.641	-0.002	-0.002	0.000	0.000	0.000
223	B	236	TYR	0	0.008	-0.021	32.634	0.001	0.001	0.000	0.000	0.000
224	B	237	LEU	0	-0.034	-0.005	28.465	-0.002	-0.002	0.000	0.000	0.000
225	B	238	ASP	-1	-0.801	-0.899	32.459	-0.014	-0.014	0.000	0.000	0.000
226	B	239	GLN	0	-0.084	-0.053	34.031	-0.002	-0.002	0.000	0.000	0.000
227	B	240	LEU	0	0.005	0.004	28.580	-0.004	-0.004	0.000	0.000	0.000
228	B	241	PRO	0	0.017	0.024	27.299	0.002	0.002	0.000	0.000	0.000
229	B	242	VAL	0	0.007	0.003	27.968	0.000	0.000	0.000	0.000	0.000
230	B	243	GLY	0	0.002	0.002	26.386	-0.003	-0.003	0.000	0.000	0.000
231	B	244	GLN	0	-0.055	-0.038	23.494	0.007	0.007	0.000	0.000	0.000
232	B	245	ASN	0	-0.031	-0.023	22.453	-0.004	-0.004	0.000	0.000	0.000
233	B	246	GLY	0	0.055	0.039	24.938	0.002	0.002	0.000	0.000	0.000
234	B	247	TYR	0	0.028	0.004	26.572	-0.005	-0.005	0.000	0.000	0.000
235	B	248	ILE	0	-0.056	0.009	23.272	-0.002	-0.002	0.000	0.000	0.000
236	B	249	LEU	0	0.024	-0.013	22.059	0.003	0.003	0.000	0.000	0.000
237	B	250	PRO	0	-0.032	0.006	18.862	-0.006	-0.006	0.000	0.000	0.000
238	B	251	LEU	0	0.031	-0.009	16.321	0.012	0.012	0.000	0.000	0.000
239	B	252	ILE	0	-0.007	0.008	12.092	0.014	0.014	0.000	0.000	0.000
240	B	253	ASP	-1	-0.757	-0.819	16.018	-0.053	-0.053	0.000	0.000	0.000
241	B	254	LEU	0	0.045	0.014	19.292	0.012	0.012	0.000	0.000	0.000
242	B	255	SER	0	-0.095	-0.035	16.754	0.017	0.017	0.000	0.000	0.000
243	B	256	THR	0	-0.058	-0.058	17.241	0.023	0.023	0.000	0.000	0.000
244	B	257	LEU	0	-0.037	-0.013	19.196	-0.007	-0.007	0.000	0.000	0.000
245	B	258	TYR	0	-0.051	-0.064	21.913	0.000	0.000	0.000	0.000	0.000
246	B	259	ASN	0	0.010	0.023	24.112	-0.006	-0.006	0.000	0.000	0.000
247	B	260	LEU	0	0.004	0.000	26.829	-0.001	-0.001	0.000	0.000	0.000
248	B	261	GLU	-1	-0.819	-0.871	27.957	0.050	0.050	0.000	0.000	0.000
249	B	262	ASN	0	0.025	0.018	31.029	-0.001	-0.001	0.000	0.000	0.000
250	B	263	SER	0	-0.021	-0.002	33.029	0.003	0.003	0.000	0.000	0.000
251	B	264	ALA	0	0.024	0.007	34.965	-0.003	-0.003	0.000	0.000	0.000
252	B	265	GLN	0	-0.026	-0.007	34.026	0.004	0.004	0.000	0.000	0.000
253	B	266	ALA	0	0.063	0.021	38.128	-0.003	-0.003	0.000	0.000	0.000
254	B	267	GLY	0	0.010	0.008	40.418	0.002	0.002	0.000	0.000	0.000
255	B	268	LEU	0	-0.019	0.001	40.510	0.000	0.000	0.000	0.000	0.000
256	B	269	THR	0	0.025	0.001	43.051	-0.001	-0.001	0.000	0.000	0.000
257	B	270	PRO	0	0.000	-0.004	44.588	0.000	0.000	0.000	0.000	0.000
258	B	271	ASN	0	-0.012	-0.030	45.073	0.000	0.000	0.000	0.000	0.000
259	B	272	VAL	0	0.003	0.025	41.011	0.000	0.000	0.000	0.000	0.000
260	B	273	ASP	-1	-0.778	-0.832	36.932	0.020	0.020	0.000	0.000	0.000
261	B	274	PHE	0	0.005	0.016	37.509	0.002	0.002	0.000	0.000	0.000
262	B	275	VAL	0	-0.042	-0.036	31.522	-0.001	-0.001	0.000	0.000	0.000
263	B	276	VAL	0	0.032	0.023	31.017	0.002	0.002	0.000	0.000	0.000
264	B	277	GLN	0	0.025	0.017	27.419	0.002	0.002	0.000	0.000	0.000
265	B	278	TYR	0	-0.002	0.032	24.273	-0.003	-0.003	0.000	0.000	0.000
266	B	279	ALA	0	0.025	0.005	23.947	0.007	0.007	0.000	0.000	0.000
267	B	280	ASN	0	0.023	-0.013	18.548	-0.015	-0.015	0.000	0.000	0.000
268	B	281	LEU	0	-0.030	-0.023	15.907	0.002	0.002	0.000	0.000	0.000
269	B	282	TYR	0	-0.005	0.008	17.465	-0.001	-0.001	0.000	0.000	0.000
270	B	283	ARG	1	0.934	0.973	15.136	-0.038	-0.038	0.000	0.000	0.000
271	B	284	TYR	0	0.032	0.002	19.441	-0.011	-0.011	0.000	0.000	0.000
272	B	285	LEU	0	-0.012	-0.007	21.099	-0.006	-0.006	0.000	0.000	0.000
273	B	286	SER	0	-0.070	-0.050	24.274	-0.005	-0.005	0.000	0.000	0.000
274	B	287	THR	0	0.020	-0.018	27.875	0.005	0.005	0.000	0.000	0.000
275	B	288	ILE	0	-0.014	-0.006	30.252	-0.004	-0.004	0.000	0.000	0.000
276	B	289	ALA	0	0.001	0.003	33.961	0.003	0.003	0.000	0.000	0.000
277	B	290	VAL	0	0.016	0.002	36.323	-0.002	-0.002	0.000	0.000	0.000
278	B	291	PHE	0	-0.054	-0.036	39.917	0.002	0.002	0.000	0.000	0.000
279	B	292	ASP	-1	-0.746	-0.843	42.342	0.013	0.013	0.000	0.000	0.000
280	B	293	ASN	0	0.003	-0.023	44.892	0.002	0.002	0.000	0.000	0.000
281	B	294	GLY	0	0.024	0.007	47.342	-0.001	-0.001	0.000	0.000	0.000
282	B	295	GLY	0	-0.014	-0.003	48.610	-0.001	-0.001	0.000	0.000	0.000
283	B	296	SER	0	-0.044	-0.014	49.843	-0.001	-0.001	0.000	0.000	0.000
284	B	297	PHE	0	0.027	0.017	44.547	0.001	0.001	0.000	0.000	0.000
285	B	298	ASN	0	-0.052	-0.049	47.496	-0.002	-0.002	0.000	0.000	0.000
286	B	299	ALA	0	0.024	0.008	46.519	0.000	0.000	0.000	0.000	0.000
287	B	300	GLY	0	0.001	-0.006	44.743	-0.001	-0.001	0.000	0.000	0.000
288	B	301	THR	0	-0.029	-0.029	45.678	0.001	0.001	0.000	0.000	0.000
289	B	302	ASP	-1	-0.775	-0.860	46.127	0.009	0.009	0.000	0.000	0.000
290	B	303	ILE	0	-0.007	0.003	41.189	0.002	0.002	0.000	0.000	0.000
291	B	304	ASN	0	-0.106	-0.067	43.133	-0.003	-0.003	0.000	0.000	0.000
292	B	305	TYR	0	-0.072	-0.095	37.404	-0.002	-0.002	0.000	0.000	0.000
293	B	306	LEU	0	0.004	0.025	36.145	0.002	0.002	0.000	0.000	0.000
294	B	307	SER	0	-0.038	-0.045	33.012	-0.003	-0.003	0.000	0.000	0.000
295	B	308	GLN	0	0.050	0.042	27.172	0.006	0.006	0.000	0.000	0.000
296	B	309	ARG	1	0.771	0.865	28.814	-0.027	-0.027	0.000	0.000	0.000
297	B	310	THR	0	0.037	0.015	23.399	0.002	0.002	0.000	0.000	0.000
298	B	311	ALA	0	0.059	0.030	25.175	-0.003	-0.003	0.000	0.000	0.000
299	B	312	ASN	0	-0.070	-0.037	24.294	0.002	0.002	0.000	0.000	0.000
300	B	313	PHE	0	-0.021	-0.019	27.554	-0.005	-0.005	0.000	0.000	0.000
301	B	314	SER	0	-0.037	-0.009	27.323	-0.002	-0.002	0.000	0.000	0.000
302	B	315	ASP	-1	-0.785	-0.860	29.411	0.015	0.015	0.000	0.000	0.000
303	B	316	THR	0	-0.046	-0.025	26.001	-0.004	-0.004	0.000	0.000	0.000
304	B	317	ARG	1	0.914	0.954	29.454	0.000	0.000	0.000	0.000	0.000
305	B	318	LYS	1	0.996	1.013	32.245	-0.009	-0.009	0.000	0.000	0.000
306	B	319	LEU	0	-0.057	-0.029	35.035	-0.003	-0.003	0.000	0.000	0.000
307	B	320	ASP	-1	-0.783	-0.861	38.004	0.000	0.000	0.000	0.000	0.000
308	B	321	PRO	0	0.055	0.009	40.756	-0.001	-0.001	0.000	0.000	0.000
309	B	322	LYS	1	0.988	0.996	41.644	0.002	0.002	0.000	0.000	0.000
310	B	323	THR	0	-0.012	-0.023	38.511	-0.002	-0.002	0.000	0.000	0.000
311	B	324	TRP	0	-0.035	-0.017	32.635	-0.002	-0.002	0.000	0.000	0.000
312	B	325	ALA	0	0.021	-0.005	37.744	-0.001	-0.001	0.000	0.000	0.000
313	B	326	ALA	0	0.001	0.004	39.948	-0.002	-0.002	0.000	0.000	0.000
314	B	327	GLN	0	-0.027	-0.025	33.888	-0.004	-0.004	0.000	0.000	0.000
315	B	328	THR	0	0.007	0.007	35.832	-0.002	-0.002	0.000	0.000	0.000
316	B	329	ARG	1	0.793	0.881	37.083	0.007	0.007	0.000	0.000	0.000
317	B	330	ARG	1	0.868	0.940	35.898	0.024	0.024	0.000	0.000	0.000
318	B	331	ARG	1	0.912	0.949	29.590	0.023	0.023	0.000	0.000	0.000
319	B	332	ILE	0	0.009	0.015	35.487	-0.001	-0.001	0.000	0.000	0.000
320	B	333	ALA	0	0.018	0.016	38.283	0.001	0.001	0.000	0.000	0.000
321	B	334	THR	0	-0.015	-0.011	41.156	0.001	0.001	0.000	0.000	0.000
322	B	335	ASP	-1	-0.799	-0.865	41.364	-0.006	-0.006	0.000	0.000	0.000
323	B	336	PHE	0	-0.021	-0.007	36.383	0.000	0.000	0.000	0.000	0.000
324	B	337	PRO	0	0.042	0.015	41.841	0.000	0.000	0.000	0.000	0.000
325	B	338	LYS	1	0.978	0.984	43.728	-0.003	-0.003	0.000	0.000	0.000
326	B	339	GLY	0	0.019	0.018	43.920	0.001	0.001	0.000	0.000	0.000
327	B	340	VAL	0	-0.007	0.016	38.874	0.002	0.002	0.000	0.000	0.000
328	B	341	TYR	0	-0.037	-0.017	37.410	-0.003	-0.003	0.000	0.000	0.000
329	B	342	TYR	0	0.052	0.036	30.942	0.002	0.002	0.000	0.000	0.000
330	B	343	CYS	0	-0.085	-0.034	30.081	-0.002	-0.002	0.000	0.000	0.000
331	B	344	ASP	-1	-0.891	-0.937	27.732	-0.021	-0.021	0.000	0.000	0.000
332	B	345	ASN	0	-0.015	-0.026	24.036	-0.003	-0.003	0.000	0.000	0.000
333	B	346	ARG	1	0.854	0.884	23.316	0.016	0.016	0.000	0.000	0.000
334	B	347	ASP	-1	-0.916	-0.945	22.206	-0.059	-0.059	0.000	0.000	0.000
335	B	348	LYS	1	0.842	0.912	19.702	0.058	0.058	0.000	0.000	0.000
336	B	349	PRO	0	0.019	0.019	18.596	0.010	0.010	0.000	0.000	0.000
337	B	350	ILE	0	-0.012	0.014	19.474	0.006	0.006	0.000	0.000	0.000
338	B	351	TYR	0	0.005	0.003	12.396	0.006	0.006	0.000	0.000	0.000
339	B	352	THR	0	0.058	0.044	17.744	0.012	0.012	0.000	0.000	0.000
340	B	353	LEU	0	-0.037	-0.030	15.653	0.013	0.013	0.000	0.000	0.000
341	B	354	GLN	0	-0.019	-0.009	10.951	0.021	0.021	0.000	0.000	0.000
342	B	355	TYR	0	-0.021	-0.002	15.101	-0.030	-0.030	0.000	0.000	0.000
343	B	356	GLY	0	-0.026	-0.005	18.460	-0.006	-0.006	0.000	0.000	0.000
344	B	357	ASN	0	-0.033	-0.047	20.448	-0.001	-0.001	0.000	0.000	0.000
345	B	358	VAL	0	0.035	0.007	22.484	-0.008	-0.008	0.000	0.000	0.000
346	B	359	GLY	0	0.023	0.030	25.235	0.004	0.004	0.000	0.000	0.000
347	B	360	PHE	0	0.000	-0.006	28.687	-0.005	-0.005	0.000	0.000	0.000
348	B	361	VAL	0	-0.030	-0.028	31.181	0.002	0.002	0.000	0.000	0.000
349	B	362	VAL	0	0.055	0.020	34.404	-0.003	-0.003	0.000	0.000	0.000
350	B	363	ASN	0	-0.033	-0.004	38.008	0.001	0.001	0.000	0.000	0.000
351	B	364	PRO	0	0.041	0.026	40.831	-0.002	-0.002	0.000	0.000	0.000
352	B	365	LYS	1	0.895	0.962	43.963	-0.007	-0.007	0.000	0.000	0.000
353	B	366	THR	0	-0.001	-0.018	47.392	0.000	0.000	0.000	0.000	0.000
354	B	367	VAL	0	-0.025	-0.008	46.046	0.000	0.000	0.000	0.000	0.000
355	B	368	ASN	0	-0.030	-0.009	48.603	0.000	0.000	0.000	0.000	0.000
356	B	369	GLN	0	0.005	-0.015	49.519	0.002	0.002	0.000	0.000	0.000
357	B	370	ASN	0	-0.006	-0.009	48.131	0.000	0.000	0.000	0.000	0.000
358	B	371	ALA	0	-0.020	0.017	45.638	0.000	0.000	0.000	0.000	0.000
359	B	372	ARG	1	0.849	0.911	41.691	-0.017	-0.017	0.000	0.000	0.000
360	B	373	LEU	0	-0.004	-0.006	37.060	-0.002	-0.002	0.000	0.000	0.000
361	B	374	LEU	0	-0.006	0.004	38.086	0.003	0.003	0.000	0.000	0.000
362	B	375	MET	0	-0.042	-0.015	32.305	-0.003	-0.003	0.000	0.000	0.000
363	B	376	GLY	0	0.051	0.017	33.076	0.001	0.001	0.000	0.000	0.000
364	B	377	TYR	0	-0.033	-0.027	27.417	-0.001	-0.001	0.000	0.000	0.000
365	B	378	GLU	-1	-0.656	-0.747	26.522	-0.006	-0.006	0.000	0.000	0.000
366	B	379	TYR	0	-0.103	-0.111	22.306	0.000	0.000	0.000	0.000	0.000
367	B	380	PHE	0	0.038	0.024	18.841	-0.002	-0.002	0.000	0.000	0.000
368	B	381	THR	0	-0.009	-0.017	18.118	0.018	0.018	0.000	0.000	0.000
369	B	382	SER	0	0.011	0.015	14.224	-0.020	-0.020	0.000	0.000	0.000
370	B	383	ARG	1	0.899	0.968	17.427	-0.039	-0.039	0.000	0.000	0.000
371	B	384	THR	0	-0.024	-0.009	16.631	-0.002	-0.002	0.000	0.000	0.000
372	B	385	NME	0	0.005	0.007	14.220	0.008	0.008	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:14:ACE )