FMO DATABASE

FMODB ID: 94112

Calculation Name: 3LQ6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LQ6

Chain ID: B

ChEMBL ID:

UniProt ID: Q2V8W4

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4353531.773265
FMO2-HF: Nuclear repulsion	4234674.298471
FMO2-HF: Total energy	-118857.474794
FMO2-MP2: Total energy	-119206.473163

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:228:ARG)

Summations of interaction energy for fragment #1(B:228:ARG)

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.
-141.011	-137.006	0.248	-1.509	-2.745	0.002

Interaction energy analysis for fragmet #1(B:228:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.005 / q_NPA : 0.990

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	230	VAL	0	0.063	0.048	3.869	0.157	2.383	-0.007	-0.973	-1.246	0.003
4	B	231	ASP	-1	-0.857	-0.930	6.058	-30.709	-30.709	0.000	0.000	0.000	0.000
5	B	232	LEU	0	0.003	-0.008	8.864	1.277	1.277	0.000	0.000	0.000	0.000
6	B	233	PRO	0	0.005	0.030	11.732	0.102	0.102	0.000	0.000	0.000	0.000
7	B	234	VAL	0	0.001	-0.010	13.754	0.875	0.875	0.000	0.000	0.000	0.000
8	B	235	ILE	0	-0.035	-0.022	16.964	0.873	0.873	0.000	0.000	0.000	0.000
9	B	236	GLN	0	0.018	0.009	19.356	0.261	0.261	0.000	0.000	0.000	0.000
10	B	237	PRO	0	0.060	0.015	21.943	0.228	0.228	0.000	0.000	0.000	0.000
11	B	238	ARG	1	0.885	0.930	23.538	11.178	11.178	0.000	0.000	0.000	0.000
12	B	239	LEU	0	-0.099	-0.037	23.238	0.395	0.395	0.000	0.000	0.000	0.000
13	B	240	CYS	0	-0.051	0.007	21.004	-0.526	-0.526	0.000	0.000	0.000	0.000
14	B	241	THR	0	-0.016	-0.033	22.244	0.779	0.779	0.000	0.000	0.000	0.000
15	B	242	HIS	0	-0.033	-0.031	22.822	-0.590	-0.590	0.000	0.000	0.000	0.000
16	B	243	ALA	0	0.014	0.002	21.555	0.136	0.136	0.000	0.000	0.000	0.000
17	B	244	ARG	1	0.718	0.815	23.551	10.018	10.018	0.000	0.000	0.000	0.000
18	B	245	TRP	0	0.070	0.024	26.967	0.358	0.358	0.000	0.000	0.000	0.000
19	B	246	PRO	0	0.000	0.016	28.173	-0.300	-0.300	0.000	0.000	0.000	0.000
20	B	247	ALA	0	-0.014	-0.005	28.577	0.305	0.305	0.000	0.000	0.000	0.000
21	B	248	PRO	0	0.026	0.008	27.089	-0.378	-0.378	0.000	0.000	0.000	0.000
22	B	249	VAL	0	-0.036	0.006	23.780	0.281	0.281	0.000	0.000	0.000	0.000
23	B	250	TYR	0	-0.001	-0.004	27.032	-0.069	-0.069	0.000	0.000	0.000	0.000
24	B	251	GLY	0	-0.038	-0.021	29.174	0.195	0.195	0.000	0.000	0.000	0.000
25	B	252	LEU	0	0.004	0.006	23.736	-0.316	-0.316	0.000	0.000	0.000	0.000
26	B	253	LEU	0	-0.043	-0.017	27.610	0.303	0.303	0.000	0.000	0.000	0.000
27	B	254	VAL	0	0.034	0.034	26.941	-0.364	-0.364	0.000	0.000	0.000	0.000
28	B	255	ASP	-1	-0.775	-0.902	29.353	-8.432	-8.432	0.000	0.000	0.000	0.000
29	B	256	PRO	0	-0.032	-0.006	31.684	-0.181	-0.181	0.000	0.000	0.000	0.000
30	B	257	SER	0	-0.078	-0.050	33.477	0.206	0.206	0.000	0.000	0.000	0.000
31	B	258	LEU	0	0.017	0.014	32.965	0.143	0.143	0.000	0.000	0.000	0.000
32	B	259	PRO	0	0.024	0.000	32.091	-0.144	-0.144	0.000	0.000	0.000	0.000
33	B	260	SER	0	0.019	0.011	30.353	-0.188	-0.188	0.000	0.000	0.000	0.000
34	B	261	ASN	0	-0.083	-0.055	26.888	-0.080	-0.080	0.000	0.000	0.000	0.000
35	B	262	PRO	0	0.022	0.034	26.923	0.183	0.183	0.000	0.000	0.000	0.000
36	B	263	GLN	0	-0.015	-0.029	26.816	-0.156	-0.156	0.000	0.000	0.000	0.000
37	B	264	TRP	0	0.001	-0.014	24.294	-0.176	-0.176	0.000	0.000	0.000	0.000
38	B	265	GLN	0	0.007	0.008	24.634	-0.497	-0.497	0.000	0.000	0.000	0.000
39	B	266	ASN	0	0.008	0.013	23.298	-0.460	-0.460	0.000	0.000	0.000	0.000
40	B	267	GLY	0	0.038	0.000	20.456	0.057	0.057	0.000	0.000	0.000	0.000
41	B	268	ARG	1	0.737	0.864	19.097	12.030	12.030	0.000	0.000	0.000	0.000
42	B	269	VAL	0	-0.014	-0.007	13.033	0.225	0.225	0.000	0.000	0.000	0.000
43	B	270	HIS	0	0.047	0.039	12.294	0.174	0.174	0.000	0.000	0.000	0.000
44	B	271	VAL	0	-0.024	-0.017	8.028	-0.694	-0.694	0.000	0.000	0.000	0.000
45	B	272	ASP	-1	-0.850	-0.922	7.387	-21.739	-21.739	0.000	0.000	0.000	0.000
46	B	273	GLY	0	0.005	0.006	8.466	-0.511	-0.511	0.000	0.000	0.000	0.000
47	B	274	THR	0	-0.062	-0.057	10.555	1.355	1.355	0.000	0.000	0.000	0.000
48	B	275	LEU	0	-0.014	-0.006	13.658	0.269	0.269	0.000	0.000	0.000	0.000
49	B	276	LEU	0	-0.015	-0.010	16.600	0.456	0.456	0.000	0.000	0.000	0.000
50	B	277	GLY	0	0.016	0.011	19.757	0.109	0.109	0.000	0.000	0.000	0.000
51	B	278	THR	0	0.005	-0.020	23.468	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	279	THR	0	-0.018	0.007	18.807	0.170	0.170	0.000	0.000	0.000	0.000
53	B	280	PRO	0	0.029	0.036	20.606	-0.282	-0.282	0.000	0.000	0.000	0.000
54	B	281	ILE	0	0.042	0.016	15.714	-0.418	-0.418	0.000	0.000	0.000	0.000
55	B	282	SER	0	0.011	0.016	19.094	-0.127	-0.127	0.000	0.000	0.000	0.000
56	B	283	GLY	0	0.082	0.027	21.875	0.297	0.297	0.000	0.000	0.000	0.000
57	B	284	SER	0	-0.057	-0.034	23.753	0.405	0.405	0.000	0.000	0.000	0.000
58	B	285	TRP	0	0.012	0.008	25.055	0.284	0.284	0.000	0.000	0.000	0.000
59	B	286	VAL	0	0.016	0.033	24.741	0.204	0.204	0.000	0.000	0.000	0.000
60	B	287	SER	0	-0.009	-0.003	27.304	0.288	0.288	0.000	0.000	0.000	0.000
61	B	288	CYS	0	-0.094	-0.024	30.124	0.387	0.387	0.000	0.000	0.000	0.000
62	B	289	PHE	0	-0.002	-0.010	31.282	-0.155	-0.155	0.000	0.000	0.000	0.000
63	B	290	ALA	0	0.014	0.007	32.981	0.073	0.073	0.000	0.000	0.000	0.000
64	B	291	ALA	0	-0.002	-0.005	34.672	-0.045	-0.045	0.000	0.000	0.000	0.000
65	B	292	GLU	-1	-0.857	-0.918	37.699	-7.292	-7.292	0.000	0.000	0.000	0.000
66	B	293	ALA	0	-0.039	-0.021	40.593	0.029	0.029	0.000	0.000	0.000	0.000
67	B	294	ALA	0	0.010	0.006	43.291	0.073	0.073	0.000	0.000	0.000	0.000
68	B	295	TYR	0	-0.041	-0.029	44.623	-0.114	-0.114	0.000	0.000	0.000	0.000
69	B	296	GLU	-1	-0.938	-0.960	49.648	-5.411	-5.411	0.000	0.000	0.000	0.000
70	B	297	PHE	0	-0.018	0.011	52.789	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	298	GLN	0	0.009	0.003	52.880	0.007	0.007	0.000	0.000	0.000	0.000
72	B	299	SER	0	0.027	-0.011	56.529	-0.031	-0.031	0.000	0.000	0.000	0.000
73	B	300	GLY	0	-0.051	-0.022	59.412	0.015	0.015	0.000	0.000	0.000	0.000
74	B	301	THR	0	-0.041	-0.005	52.844	-0.030	-0.030	0.000	0.000	0.000	0.000
75	B	302	GLY	0	0.004	-0.014	53.961	-0.061	-0.061	0.000	0.000	0.000	0.000
76	B	303	GLU	-1	-0.805	-0.877	51.024	-5.533	-5.533	0.000	0.000	0.000	0.000
77	B	304	VAL	0	-0.005	-0.008	48.878	-0.116	-0.116	0.000	0.000	0.000	0.000
78	B	305	ALA	0	0.000	0.002	45.115	0.037	0.037	0.000	0.000	0.000	0.000
79	B	306	THR	0	0.008	0.008	44.195	-0.046	-0.046	0.000	0.000	0.000	0.000
80	B	307	PHE	0	-0.024	-0.036	39.432	-0.016	-0.016	0.000	0.000	0.000	0.000
81	B	308	THR	0	0.044	0.022	39.113	-0.066	-0.066	0.000	0.000	0.000	0.000
82	B	309	LEU	0	-0.059	-0.017	34.239	-0.101	-0.101	0.000	0.000	0.000	0.000
83	B	310	ILE	0	-0.040	-0.013	33.637	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	311	GLU	-1	-0.678	-0.835	27.734	-10.088	-10.088	0.000	0.000	0.000	0.000
85	B	312	GLN	0	-0.024	-0.037	28.364	0.306	0.306	0.000	0.000	0.000	0.000
86	B	313	ASP	-1	-0.881	-0.918	26.936	-9.704	-9.704	0.000	0.000	0.000	0.000
87	B	314	GLY	0	-0.029	-0.002	29.036	0.144	0.144	0.000	0.000	0.000	0.000
88	B	315	SER	0	-0.043	-0.050	28.876	0.268	0.268	0.000	0.000	0.000	0.000
89	B	316	ALA	0	0.028	-0.002	31.501	0.046	0.046	0.000	0.000	0.000	0.000
90	B	317	TYR	0	-0.031	-0.019	29.578	-0.303	-0.303	0.000	0.000	0.000	0.000
91	B	318	VAL	0	-0.038	-0.022	30.840	0.280	0.280	0.000	0.000	0.000	0.000
92	B	319	PRO	0	-0.007	0.012	30.632	-0.252	-0.252	0.000	0.000	0.000	0.000
93	B	320	GLY	0	0.042	0.022	28.687	0.021	0.021	0.000	0.000	0.000	0.000
94	B	321	ASP	-1	-0.947	-0.971	24.551	-10.182	-10.182	0.000	0.000	0.000	0.000
95	B	322	ARG	1	0.737	0.846	23.787	10.128	10.128	0.000	0.000	0.000	0.000
96	B	323	ALA	0	0.019	0.004	26.687	0.231	0.231	0.000	0.000	0.000	0.000
97	B	324	ALA	0	0.024	0.022	28.763	0.321	0.321	0.000	0.000	0.000	0.000
98	B	325	PRO	0	0.034	0.018	28.268	-0.361	-0.361	0.000	0.000	0.000	0.000
99	B	326	LEU	0	-0.035	-0.019	22.417	-0.113	-0.113	0.000	0.000	0.000	0.000
100	B	327	GLY	0	-0.061	-0.035	25.352	0.240	0.240	0.000	0.000	0.000	0.000
101	B	328	TYR	0	0.063	0.038	26.658	0.192	0.192	0.000	0.000	0.000	0.000
102	B	329	PRO	0	-0.011	0.004	29.158	-0.267	-0.267	0.000	0.000	0.000	0.000
103	B	330	ASP	-1	-0.733	-0.853	27.127	-10.104	-10.104	0.000	0.000	0.000	0.000
104	B	331	PHE	0	-0.067	-0.025	30.459	-0.114	-0.114	0.000	0.000	0.000	0.000
105	B	332	SER	0	0.033	0.000	33.445	0.153	0.153	0.000	0.000	0.000	0.000
106	B	333	GLY	0	0.050	0.024	37.285	-0.059	-0.059	0.000	0.000	0.000	0.000
107	B	334	GLN	0	-0.067	-0.044	40.389	-0.009	-0.009	0.000	0.000	0.000	0.000
108	B	335	LEU	0	-0.005	-0.008	36.197	-0.033	-0.033	0.000	0.000	0.000	0.000
109	B	336	GLU	-1	-0.721	-0.796	40.308	-6.820	-6.820	0.000	0.000	0.000	0.000
110	B	337	ILE	0	-0.009	-0.023	37.910	-0.243	-0.243	0.000	0.000	0.000	0.000
111	B	338	GLU	-1	-0.808	-0.875	39.181	-6.767	-6.767	0.000	0.000	0.000	0.000
112	B	339	VAL	0	0.013	0.002	39.080	-0.209	-0.209	0.000	0.000	0.000	0.000
113	B	340	GLN	0	-0.010	-0.014	38.934	0.258	0.258	0.000	0.000	0.000	0.000
114	B	341	THR	0	0.023	0.017	39.772	-0.095	-0.095	0.000	0.000	0.000	0.000
115	B	342	GLU	-1	-0.823	-0.881	36.562	-7.801	-7.801	0.000	0.000	0.000	0.000
116	B	343	THR	0	-0.052	-0.032	35.361	0.151	0.151	0.000	0.000	0.000	0.000
117	B	344	THR	0	0.006	0.016	36.001	-0.224	-0.224	0.000	0.000	0.000	0.000
118	B	345	LYS	1	0.840	0.889	37.158	6.684	6.684	0.000	0.000	0.000	0.000
119	B	346	THR	0	0.014	-0.004	39.406	0.061	0.061	0.000	0.000	0.000	0.000
120	B	347	GLY	0	0.002	0.005	41.600	0.104	0.104	0.000	0.000	0.000	0.000
121	B	348	ASP	-1	-0.785	-0.873	40.872	-6.828	-6.828	0.000	0.000	0.000	0.000
122	B	349	LYS	1	0.852	0.917	44.041	6.100	6.100	0.000	0.000	0.000	0.000
123	B	350	LEU	0	0.008	0.008	40.585	0.048	0.048	0.000	0.000	0.000	0.000
124	B	351	LYS	1	0.854	0.936	44.309	6.002	6.002	0.000	0.000	0.000	0.000
125	B	352	VAL	0	0.022	0.001	42.511	-0.137	-0.137	0.000	0.000	0.000	0.000
126	B	353	THR	0	-0.062	-0.042	44.228	0.224	0.224	0.000	0.000	0.000	0.000
127	B	354	THR	0	-0.021	-0.010	43.450	-0.090	-0.090	0.000	0.000	0.000	0.000
128	B	355	PHE	0	-0.025	-0.015	43.417	0.154	0.154	0.000	0.000	0.000	0.000
129	B	356	GLU	-1	-0.898	-0.932	43.653	-6.393	-6.393	0.000	0.000	0.000	0.000
130	B	357	MET	0	-0.011	-0.011	36.997	0.089	0.089	0.000	0.000	0.000	0.000
131	B	358	ILE	0	-0.015	0.001	40.997	-0.157	-0.157	0.000	0.000	0.000	0.000
132	B	359	LEU	0	-0.027	0.000	35.605	-0.021	-0.021	0.000	0.000	0.000	0.000
133	B	360	GLY	0	0.031	0.012	38.476	-0.114	-0.114	0.000	0.000	0.000	0.000
134	B	361	PRO	0	0.033	-0.001	40.149	0.089	0.089	0.000	0.000	0.000	0.000
135	B	362	THR	0	-0.035	-0.011	42.750	0.121	0.121	0.000	0.000	0.000	0.000
136	B	363	THR	0	-0.060	-0.012	45.313	0.146	0.146	0.000	0.000	0.000	0.000
137	B	364	ASN	0	-0.034	-0.041	48.303	-0.020	-0.020	0.000	0.000	0.000	0.000
138	B	365	ALA	0	0.021	0.018	45.123	0.075	0.075	0.000	0.000	0.000	0.000
139	B	366	ASP	-1	-0.803	-0.854	43.244	-6.739	-6.739	0.000	0.000	0.000	0.000
140	B	367	GLN	0	0.025	0.005	39.907	-0.044	-0.044	0.000	0.000	0.000	0.000
141	B	368	ALA	0	0.039	0.028	38.437	-0.178	-0.178	0.000	0.000	0.000	0.000
142	B	369	PRO	0	0.005	-0.006	33.982	-0.074	-0.074	0.000	0.000	0.000	0.000
143	B	370	TYR	0	-0.077	-0.038	30.426	-0.029	-0.029	0.000	0.000	0.000	0.000
144	B	371	GLN	0	-0.042	-0.035	34.095	-0.075	-0.075	0.000	0.000	0.000	0.000
145	B	372	GLY	0	0.008	0.005	35.523	0.109	0.109	0.000	0.000	0.000	0.000
146	B	373	ARG	1	0.745	0.853	36.417	7.037	7.037	0.000	0.000	0.000	0.000
147	B	374	VAL	0	-0.002	0.009	37.772	-0.058	-0.058	0.000	0.000	0.000	0.000
148	B	375	PHE	0	0.002	-0.004	40.522	0.089	0.089	0.000	0.000	0.000	0.000
149	B	376	ALA	0	-0.020	-0.005	42.721	-0.112	-0.112	0.000	0.000	0.000	0.000
150	B	377	SER	0	0.020	0.012	44.749	0.119	0.119	0.000	0.000	0.000	0.000
151	B	378	VAL	0	0.013	0.008	47.434	-0.094	-0.094	0.000	0.000	0.000	0.000
152	B	379	THR	0	0.009	0.018	49.914	0.092	0.092	0.000	0.000	0.000	0.000
153	B	380	ALA	0	-0.003	-0.009	53.410	0.007	0.007	0.000	0.000	0.000	0.000
154	B	381	ALA	0	-0.013	-0.018	56.068	0.043	0.043	0.000	0.000	0.000	0.000
155	B	382	ALA	0	-0.057	-0.034	58.719	0.092	0.092	0.000	0.000	0.000	0.000
156	B	383	SER	0	-0.042	-0.025	55.424	-0.059	-0.059	0.000	0.000	0.000	0.000
157	B	384	LEU	0	-0.012	-0.011	51.388	0.061	0.061	0.000	0.000	0.000	0.000
158	B	385	ASP	-1	-0.886	-0.930	53.574	-5.569	-5.569	0.000	0.000	0.000	0.000
159	B	386	LEU	0	-0.043	-0.023	48.228	-0.109	-0.109	0.000	0.000	0.000	0.000
160	B	387	VAL	0	-0.041	-0.022	48.968	0.098	0.098	0.000	0.000	0.000	0.000
161	B	388	ASP	-1	-0.822	-0.909	47.075	-6.138	-6.138	0.000	0.000	0.000	0.000
162	B	389	GLY	0	-0.035	-0.025	44.322	0.044	0.044	0.000	0.000	0.000	0.000
163	B	390	ARG	1	0.715	0.849	34.899	7.710	7.710	0.000	0.000	0.000	0.000
164	B	391	VAL	0	-0.020	-0.013	39.134	0.068	0.068	0.000	0.000	0.000	0.000
165	B	392	ARG	1	0.862	0.928	30.194	8.789	8.789	0.000	0.000	0.000	0.000
166	B	393	ALA	0	0.011	0.009	35.493	0.223	0.223	0.000	0.000	0.000	0.000
167	B	394	VAL	0	-0.012	-0.018	33.443	-0.309	-0.309	0.000	0.000	0.000	0.000
168	B	395	PRO	0	0.031	0.020	33.122	0.245	0.245	0.000	0.000	0.000	0.000
169	B	396	ARG	1	0.707	0.832	36.286	6.878	6.878	0.000	0.000	0.000	0.000
170	B	397	SER	0	-0.071	-0.080	38.882	0.009	0.009	0.000	0.000	0.000	0.000
171	B	398	ILE	0	-0.014	0.000	37.858	-0.032	-0.032	0.000	0.000	0.000	0.000
172	B	399	TYR	0	0.014	0.003	40.320	0.088	0.088	0.000	0.000	0.000	0.000
173	B	400	GLY	0	0.029	0.011	42.560	-0.040	-0.040	0.000	0.000	0.000	0.000
174	B	401	PHE	0	-0.008	-0.008	33.513	-0.078	-0.078	0.000	0.000	0.000	0.000
175	B	402	GLN	0	-0.007	-0.005	37.865	0.152	0.152	0.000	0.000	0.000	0.000
176	B	403	ASP	-1	-0.796	-0.862	31.108	-9.509	-9.509	0.000	0.000	0.000	0.000
177	B	404	THR	0	-0.053	-0.045	33.210	-0.116	-0.116	0.000	0.000	0.000	0.000
178	B	405	ILE	0	-0.006	0.001	29.993	0.106	0.106	0.000	0.000	0.000	0.000
179	B	406	PRO	0	0.023	0.035	32.548	0.168	0.168	0.000	0.000	0.000	0.000
180	B	407	GLU	-1	-0.894	-0.955	34.956	-7.265	-7.265	0.000	0.000	0.000	0.000
181	B	408	TYR	0	-0.033	-0.043	29.963	0.020	0.020	0.000	0.000	0.000	0.000
182	B	409	ASN	0	-0.008	-0.012	35.151	0.095	0.095	0.000	0.000	0.000	0.000
183	B	410	ASP	-1	-0.797	-0.892	37.104	-6.917	-6.917	0.000	0.000	0.000	0.000
184	B	411	GLY	0	-0.013	0.000	39.200	-0.127	-0.127	0.000	0.000	0.000	0.000
185	B	412	LEU	0	-0.086	-0.038	38.368	0.068	0.068	0.000	0.000	0.000	0.000
186	B	413	LEU	0	-0.026	-0.014	32.468	-0.151	-0.151	0.000	0.000	0.000	0.000
187	B	414	VAL	0	0.034	0.014	31.080	0.074	0.074	0.000	0.000	0.000	0.000
188	B	415	PRO	0	-0.039	-0.001	27.237	-0.134	-0.134	0.000	0.000	0.000	0.000
189	B	416	LEU	0	0.010	0.007	26.863	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	417	ALA	0	-0.005	-0.005	22.381	-0.223	-0.223	0.000	0.000	0.000	0.000
191	B	418	PRO	0	0.041	0.023	21.980	0.455	0.455	0.000	0.000	0.000	0.000
192	B	419	PRO	0	0.009	-0.009	24.295	-0.257	-0.257	0.000	0.000	0.000	0.000
193	B	420	ILE	0	-0.017	0.014	22.421	-0.418	-0.418	0.000	0.000	0.000	0.000
194	B	421	GLY	0	0.023	0.025	23.053	0.469	0.469	0.000	0.000	0.000	0.000
195	B	422	PRO	0	-0.033	-0.006	22.434	-0.164	-0.164	0.000	0.000	0.000	0.000
196	B	423	PHE	0	0.044	0.013	23.418	-0.521	-0.521	0.000	0.000	0.000	0.000
197	B	424	LEU	0	-0.033	-0.014	24.390	0.360	0.360	0.000	0.000	0.000	0.000
198	B	425	PRO	0	-0.002	-0.019	27.073	0.209	0.209	0.000	0.000	0.000	0.000
199	B	426	GLY	0	0.042	0.036	30.421	-0.062	-0.062	0.000	0.000	0.000	0.000
200	B	427	GLU	-1	-0.771	-0.846	23.544	-13.377	-13.377	0.000	0.000	0.000	0.000
201	B	428	VAL	0	-0.035	-0.018	26.877	0.390	0.390	0.000	0.000	0.000	0.000
202	B	429	LEU	0	0.033	0.019	23.482	-0.464	-0.464	0.000	0.000	0.000	0.000
203	B	430	LEU	0	-0.067	-0.029	21.285	0.372	0.372	0.000	0.000	0.000	0.000
204	B	431	ARG	1	0.768	0.885	24.118	9.764	9.764	0.000	0.000	0.000	0.000
205	B	432	PHE	0	0.026	0.007	20.081	0.124	0.124	0.000	0.000	0.000	0.000
206	B	433	ARG	1	0.852	0.895	25.300	9.463	9.463	0.000	0.000	0.000	0.000
207	B	434	THR	0	-0.006	-0.029	28.793	0.012	0.012	0.000	0.000	0.000	0.000
208	B	435	TYR	0	-0.033	-0.028	30.790	0.084	0.084	0.000	0.000	0.000	0.000
209	B	436	MET	0	0.013	0.035	34.091	-0.034	-0.034	0.000	0.000	0.000	0.000
210	B	437	ARG	1	0.859	0.921	36.036	7.280	7.280	0.000	0.000	0.000	0.000
211	B	438	GLN	0	0.007	-0.004	39.637	-0.028	-0.028	0.000	0.000	0.000	0.000
212	B	439	ILE	0	-0.026	-0.023	41.753	0.060	0.060	0.000	0.000	0.000	0.000
213	B	440	ASP	-1	-0.771	-0.862	45.429	-6.053	-6.053	0.000	0.000	0.000	0.000
214	B	441	THR	0	-0.068	-0.058	48.918	0.031	0.031	0.000	0.000	0.000	0.000
215	B	442	ALA	0	-0.093	-0.044	51.912	0.067	0.067	0.000	0.000	0.000	0.000
216	B	443	ASP	-1	-0.892	-0.936	49.282	-6.226	-6.226	0.000	0.000	0.000	0.000
217	B	444	ALA	0	-0.039	-0.032	44.720	-0.086	-0.086	0.000	0.000	0.000	0.000
218	B	445	ALA	0	-0.015	0.008	43.617	0.015	0.015	0.000	0.000	0.000	0.000
219	B	446	ALA	0	-0.036	-0.021	38.336	-0.109	-0.109	0.000	0.000	0.000	0.000
220	B	447	GLU	-1	-0.821	-0.899	37.233	-7.603	-7.603	0.000	0.000	0.000	0.000
221	B	448	ALA	0	-0.073	-0.038	33.937	-0.226	-0.226	0.000	0.000	0.000	0.000
222	B	449	ILE	0	0.037	0.025	29.780	0.028	0.028	0.000	0.000	0.000	0.000
223	B	450	ASP	-1	-0.776	-0.862	27.686	-10.019	-10.019	0.000	0.000	0.000	0.000
224	B	451	CYS	0	-0.035	-0.004	23.445	-0.075	-0.075	0.000	0.000	0.000	0.000
225	B	452	ALA	0	0.054	0.020	20.754	0.000	0.000	0.000	0.000	0.000	0.000
226	B	453	LEU	0	-0.006	-0.007	15.455	-0.651	-0.651	0.000	0.000	0.000	0.000
227	B	454	PRO	0	0.030	0.032	18.296	0.570	0.570	0.000	0.000	0.000	0.000
228	B	455	GLN	0	0.039	-0.009	18.320	-0.584	-0.584	0.000	0.000	0.000	0.000
229	B	456	GLU	-1	-0.792	-0.866	17.001	-13.850	-13.850	0.000	0.000	0.000	0.000
230	B	457	PHE	0	-0.006	-0.018	14.085	-1.126	-1.126	0.000	0.000	0.000	0.000
231	B	458	VAL	0	-0.020	0.002	13.471	-1.005	-1.005	0.000	0.000	0.000	0.000
232	B	459	SER	0	-0.001	-0.025	14.009	-0.724	-0.724	0.000	0.000	0.000	0.000
233	B	460	TRP	0	-0.050	-0.003	8.517	0.728	0.728	0.000	0.000	0.000	0.000
234	B	461	PHE	0	0.030	0.002	8.613	-1.606	-1.606	0.000	0.000	0.000	0.000
235	B	462	ALA	0	0.012	0.004	9.097	-1.051	-1.051	0.000	0.000	0.000	0.000
236	B	463	SER	0	-0.089	-0.048	10.423	0.626	0.626	0.000	0.000	0.000	0.000
237	B	464	ASN	0	-0.084	-0.050	5.181	-1.722	-1.722	0.000	0.000	0.000	0.000
238	B	465	ALA	0	-0.044	0.001	4.880	-3.284	-3.230	-0.001	-0.003	-0.050	0.000
239	B	466	PHE	0	0.008	0.013	2.662	-3.040	-1.892	0.234	-0.404	-0.979	0.000
240	B	467	THR	0	-0.030	-0.032	2.879	1.842	2.416	0.023	-0.128	-0.470	-0.001
241	B	468	VAL	0	0.019	0.016	4.827	-3.134	-3.131	-0.001	-0.001	0.000	0.000
242	B	469	GLN	0	-0.052	-0.031	6.010	1.583	1.583	0.000	0.000	0.000	0.000
243	B	470	SER	0	-0.037	-0.011	10.372	0.235	0.235	0.000	0.000	0.000	0.000
244	B	471	GLU	-1	-0.833	-0.918	14.042	-16.406	-16.406	0.000	0.000	0.000	0.000
245	B	472	ALA	0	0.028	0.015	14.555	0.828	0.828	0.000	0.000	0.000	0.000
246	B	473	LEU	0	0.021	0.025	9.082	-1.215	-1.215	0.000	0.000	0.000	0.000
247	B	474	LEU	0	-0.057	-0.015	13.368	1.462	1.462	0.000	0.000	0.000	0.000
248	B	475	LEU	0	0.023	0.000	13.245	-1.587	-1.587	0.000	0.000	0.000	0.000
249	B	476	ARG	1	0.833	0.891	16.750	17.711	17.711	0.000	0.000	0.000	0.000
250	B	477	TYR	0	-0.017	-0.007	18.859	-0.528	-0.528	0.000	0.000	0.000	0.000
251	B	478	ARG	1	0.795	0.842	18.223	16.313	16.313	0.000	0.000	0.000	0.000
252	B	479	ASN	0	0.022	0.033	22.552	-0.264	-0.264	0.000	0.000	0.000	0.000
253	B	480	THR	0	0.018	-0.007	20.409	0.333	0.333	0.000	0.000	0.000	0.000
254	B	481	LEU	0	-0.027	0.004	23.320	0.021	0.021	0.000	0.000	0.000	0.000
255	B	482	THR	0	-0.019	-0.034	26.639	0.249	0.249	0.000	0.000	0.000	0.000
256	B	483	GLY	0	0.006	0.012	23.552	0.137	0.137	0.000	0.000	0.000	0.000
257	B	484	GLN	0	0.003	0.012	23.762	-0.723	-0.723	0.000	0.000	0.000	0.000
258	B	485	LEU	0	-0.009	-0.012	20.164	-0.339	-0.339	0.000	0.000	0.000	0.000
259	B	486	LEU	0	-0.063	-0.030	24.247	0.618	0.618	0.000	0.000	0.000	0.000
260	B	487	PHE	0	0.014	-0.004	22.093	0.427	0.427	0.000	0.000	0.000	0.000
261	B	488	GLU	-1	-0.753	-0.863	20.403	-15.741	-15.741	0.000	0.000	0.000	0.000
262	B	489	CYS	0	-0.061	-0.022	19.863	0.576	0.576	0.000	0.000	0.000	0.000
263	B	490	LYS	1	0.824	0.897	17.785	13.347	13.347	0.000	0.000	0.000	0.000
264	B	491	LEU	0	-0.005	0.015	12.645	0.905	0.905	0.000	0.000	0.000	0.000
265	B	492	TYR	0	-0.042	-0.053	14.784	-1.145	-1.145	0.000	0.000	0.000	0.000
266	B	493	ASN	0	0.032	-0.005	12.098	-0.775	-0.775	0.000	0.000	0.000	0.000
267	B	494	GLU	-1	-0.902	-0.949	13.513	-16.608	-16.608	0.000	0.000	0.000	0.000
268	B	495	GLY	0	0.021	0.020	15.309	0.694	0.694	0.000	0.000	0.000	0.000
269	B	496	TYR	0	-0.082	-0.055	16.237	0.579	0.579	0.000	0.000	0.000	0.000
270	B	497	ILE	0	0.016	0.006	17.124	-0.521	-0.521	0.000	0.000	0.000	0.000
271	B	498	ALA	0	0.009	0.017	19.715	0.798	0.798	0.000	0.000	0.000	0.000
272	B	499	LEU	0	0.037	0.013	22.080	-0.531	-0.531	0.000	0.000	0.000	0.000
273	B	500	SER	0	-0.017	0.009	24.864	0.420	0.420	0.000	0.000	0.000	0.000
274	B	501	TYR	0	-0.021	-0.038	27.620	0.069	0.069	0.000	0.000	0.000	0.000
275	B	502	SER	0	-0.020	-0.021	30.984	0.058	0.058	0.000	0.000	0.000	0.000
276	B	503	GLY	0	-0.011	0.015	34.620	0.284	0.284	0.000	0.000	0.000	0.000
277	B	504	SER	0	-0.017	-0.024	36.055	-0.145	-0.145	0.000	0.000	0.000	0.000
278	B	505	GLY	0	0.049	0.031	37.635	0.131	0.131	0.000	0.000	0.000	0.000
279	B	506	PRO	0	0.001	0.010	34.159	-0.233	-0.233	0.000	0.000	0.000	0.000
280	B	507	LEU	0	-0.039	-0.006	31.408	0.214	0.214	0.000	0.000	0.000	0.000
281	B	508	THR	0	0.021	0.011	31.085	-0.231	-0.231	0.000	0.000	0.000	0.000
282	B	509	PHE	0	0.000	-0.014	27.709	0.054	0.054	0.000	0.000	0.000	0.000
283	B	510	PRO	0	0.032	0.016	28.754	0.079	0.079	0.000	0.000	0.000	0.000
284	B	511	THR	0	0.033	0.042	26.693	-0.447	-0.447	0.000	0.000	0.000	0.000
285	B	512	ASP	-1	-0.885	-0.951	25.947	-11.351	-11.351	0.000	0.000	0.000	0.000
286	B	513	GLY	0	0.019	0.016	24.044	-0.131	-0.131	0.000	0.000	0.000	0.000
287	B	514	ILE	0	-0.023	-0.021	17.674	-0.031	-0.031	0.000	0.000	0.000	0.000
288	B	515	PHE	0	0.025	-0.003	16.649	0.323	0.323	0.000	0.000	0.000	0.000
289	B	516	GLU	-1	-0.796	-0.845	15.047	-18.555	-18.555	0.000	0.000	0.000	0.000
290	B	517	VAL	0	0.037	0.013	9.998	1.181	1.181	0.000	0.000	0.000	0.000
291	B	518	VAL	0	-0.082	-0.033	12.111	-0.405	-0.405	0.000	0.000	0.000	0.000
292	B	519	SER	0	-0.020	-0.037	10.455	-1.664	-1.664	0.000	0.000	0.000	0.000
293	B	520	TRP	0	0.042	0.044	6.407	2.004	2.004	0.000	0.000	0.000	0.000
294	B	521	VAL	0	-0.027	-0.008	11.645	0.805	0.805	0.000	0.000	0.000	0.000
295	B	522	PRO	0	0.028	0.006	15.249	0.089	0.089	0.000	0.000	0.000	0.000
296	B	523	ARG	1	0.998	0.990	18.052	13.141	13.141	0.000	0.000	0.000	0.000
297	B	524	LEU	0	-0.045	-0.033	20.510	0.504	0.504	0.000	0.000	0.000	0.000
298	B	525	TYR	0	-0.058	-0.022	18.920	0.245	0.245	0.000	0.000	0.000	0.000
299	B	526	GLN	0	-0.002	-0.006	21.378	0.129	0.129	0.000	0.000	0.000	0.000
300	B	527	LEU	0	-0.019	0.005	20.899	-0.171	-0.171	0.000	0.000	0.000	0.000
301	B	528	ALA	0	-0.019	-0.003	23.884	0.611	0.611	0.000	0.000	0.000	0.000
302	B	529	SER	0	-0.039	-0.025	25.976	-0.111	-0.111	0.000	0.000	0.000	0.000
303	B	530	VAL	0	-0.014	0.002	27.700	0.071	0.071	0.000	0.000	0.000	0.000
304	B	531	GLY	0	0.013	-0.015	30.591	0.265	0.265	0.000	0.000	0.000	0.000
305	B	532	SER	0	0.011	0.010	33.837	-0.166	-0.166	0.000	0.000	0.000	0.000
306	B	533	LEU	0	0.039	0.012	33.161	0.086	0.086	0.000	0.000	0.000	0.000
307	B	534	ALA	0	-0.020	0.002	37.045	0.191	0.191	0.000	0.000	0.000	0.000
308	B	535	THR	0	-0.006	-0.006	39.322	0.116	0.116	0.000	0.000	0.000	0.000
309	B	536	GLY	0	-0.026	0.002	41.625	0.149	0.149	0.000	0.000	0.000	0.000
310	B	537	ARG	1	0.973	0.972	44.979	6.920	6.920	0.000	0.000	0.000	0.000
311	B	538	MET	0	0.055	0.028	47.380	0.089	0.089	0.000	0.000	0.000	0.000
312	B	539	LEU	0	0.006	0.016	50.783	-0.087	-0.087	0.000	0.000	0.000	0.000
313	B	540	LYS	1	0.935	0.963	51.504	6.362	6.362	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:228:ARG)