FMO DATABASE

FMODB ID: ZLR8N

Calculation Name: 2OOL-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 3-[2-[(z)-[3-(2-carboxyethyl)-5-[(z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(z)-[(3e)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1h-pyrrol-3-yl]propanoic acid

Ligand 3-letter code: LBV

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OOL

Chain ID: A

ChEMBL ID:

UniProt ID: Q6N5G2

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	308
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4479238.915395
FMO2-HF: Nuclear repulsion	4359481.782254
FMO2-HF: Total energy	-119757.133141
FMO2-MP2: Total energy	-120108.310489

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:26:THR)

Summations of interaction energy for fragment #1(A:26:THR)

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.
-85.351	-80.292	1.805	-2.349	-4.514	-0.016

Interaction energy analysis for fragmet #1(A:26:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.815 / q_NPA : 0.894

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	28	CYS	0	0.015	0.024	2.703	5.940	9.027	0.967	-1.334	-2.720	-0.003
4	A	29	ASP	-1	-0.829	-0.913	2.618	-47.349	-45.607	0.840	-0.989	-1.593	-0.013
5	A	30	ARG	1	0.901	0.947	4.976	51.503	51.619	-0.001	-0.010	-0.104	0.000
190	A	215	SER	0	-0.069	-0.039	4.434	-1.234	-1.120	-0.001	-0.016	-0.097	0.000
6	A	31	GLU	-1	-0.785	-0.853	7.110	-23.714	-23.714	0.000	0.000	0.000	0.000
7	A	32	PRO	0	0.007	0.016	9.372	0.870	0.870	0.000	0.000	0.000	0.000
8	A	33	ILE	0	0.009	-0.014	11.267	1.756	1.756	0.000	0.000	0.000	0.000
9	A	34	HIS	0	0.034	0.031	13.942	0.307	0.307	0.000	0.000	0.000	0.000
10	A	35	ILE	0	-0.006	0.001	16.611	1.052	1.052	0.000	0.000	0.000	0.000
11	A	36	PRO	0	-0.030	-0.007	17.360	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	37	GLY	0	0.061	0.040	18.608	0.263	0.263	0.000	0.000	0.000	0.000
13	A	38	ALA	0	-0.057	-0.034	21.800	0.705	0.705	0.000	0.000	0.000	0.000
14	A	39	ILE	0	-0.013	-0.008	22.391	-0.429	-0.429	0.000	0.000	0.000	0.000
15	A	40	GLN	0	-0.009	-0.013	21.733	0.209	0.209	0.000	0.000	0.000	0.000
16	A	41	PRO	0	-0.025	-0.019	24.837	0.358	0.358	0.000	0.000	0.000	0.000
17	A	42	HIS	0	-0.008	-0.002	25.672	0.316	0.316	0.000	0.000	0.000	0.000
18	A	43	GLY	0	0.050	0.019	29.547	0.345	0.345	0.000	0.000	0.000	0.000
19	A	44	TYR	0	-0.032	-0.002	30.525	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	45	LEU	0	0.013	0.014	26.679	0.066	0.066	0.000	0.000	0.000	0.000
21	A	46	PHE	0	0.003	-0.012	30.694	0.151	0.151	0.000	0.000	0.000	0.000
22	A	47	VAL	0	0.026	0.022	29.470	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	48	VAL	0	-0.006	-0.007	32.486	0.257	0.257	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.017	-0.011	35.540	-0.122	-0.122	0.000	0.000	0.000	0.000
25	A	50	GLU	-1	-0.787	-0.889	36.580	-8.332	-8.332	0.000	0.000	0.000	0.000
26	A	51	THR	0	-0.056	-0.005	38.719	0.231	0.231	0.000	0.000	0.000	0.000
27	A	52	ASP	-1	-0.822	-0.922	42.292	-7.204	-7.204	0.000	0.000	0.000	0.000
28	A	53	LEU	0	0.005	0.004	38.992	0.087	0.087	0.000	0.000	0.000	0.000
29	A	54	ARG	1	0.794	0.903	40.493	7.157	7.157	0.000	0.000	0.000	0.000
30	A	55	ILE	0	0.014	0.012	35.966	-0.222	-0.222	0.000	0.000	0.000	0.000
31	A	56	ALA	0	-0.020	-0.018	33.985	0.099	0.099	0.000	0.000	0.000	0.000
32	A	57	SER	0	-0.030	-0.037	29.850	-0.159	-0.159	0.000	0.000	0.000	0.000
33	A	58	VAL	0	0.028	0.020	32.251	0.190	0.190	0.000	0.000	0.000	0.000
34	A	59	SER	0	0.056	0.025	29.130	-0.202	-0.202	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.008	-0.006	30.085	0.371	0.371	0.000	0.000	0.000	0.000
36	A	61	ASN	0	0.028	0.015	30.869	0.292	0.292	0.000	0.000	0.000	0.000
37	A	62	VAL	0	0.010	0.000	33.034	0.296	0.296	0.000	0.000	0.000	0.000
38	A	63	GLU	-1	-0.914	-0.957	35.664	-8.233	-8.233	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.913	-0.967	35.396	-8.506	-8.506	0.000	0.000	0.000	0.000
40	A	65	LEU	0	-0.129	-0.044	37.006	0.188	0.188	0.000	0.000	0.000	0.000
41	A	66	LEU	0	0.008	-0.020	39.109	0.231	0.231	0.000	0.000	0.000	0.000
42	A	67	ARG	1	0.823	0.927	39.412	8.048	8.048	0.000	0.000	0.000	0.000
43	A	68	GLN	0	0.017	0.004	40.914	0.093	0.093	0.000	0.000	0.000	0.000
44	A	69	PRO	0	0.072	0.044	38.589	-0.186	-0.186	0.000	0.000	0.000	0.000
45	A	70	PRO	0	0.027	0.033	34.159	0.105	0.105	0.000	0.000	0.000	0.000
46	A	71	ALA	0	0.028	0.000	36.126	0.031	0.031	0.000	0.000	0.000	0.000
47	A	72	SER	0	-0.102	-0.064	37.300	0.186	0.186	0.000	0.000	0.000	0.000
48	A	73	LEU	0	0.030	0.020	37.439	0.188	0.188	0.000	0.000	0.000	0.000
49	A	74	LEU	0	-0.026	-0.001	34.931	0.021	0.021	0.000	0.000	0.000	0.000
50	A	75	ASN	0	-0.024	-0.026	38.895	0.144	0.144	0.000	0.000	0.000	0.000
51	A	76	VAL	0	0.012	0.021	40.806	0.267	0.267	0.000	0.000	0.000	0.000
52	A	77	PRO	0	-0.022	-0.014	41.462	-0.180	-0.180	0.000	0.000	0.000	0.000
53	A	78	ILE	0	0.059	0.024	37.616	0.105	0.105	0.000	0.000	0.000	0.000
54	A	79	ALA	0	-0.020	-0.020	41.605	0.047	0.047	0.000	0.000	0.000	0.000
55	A	80	HIS	0	-0.028	-0.014	44.943	0.115	0.115	0.000	0.000	0.000	0.000
56	A	81	TYR	0	0.025	0.022	42.255	0.065	0.065	0.000	0.000	0.000	0.000
57	A	82	LEU	0	-0.017	0.006	40.962	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	83	THR	0	0.068	0.048	44.959	0.141	0.141	0.000	0.000	0.000	0.000
59	A	84	ALA	0	0.027	0.003	47.302	-0.078	-0.078	0.000	0.000	0.000	0.000
60	A	85	ALA	0	-0.001	-0.005	48.983	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	86	SER	0	0.018	0.007	43.581	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	87	ALA	0	0.036	0.026	43.998	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	88	ALA	0	-0.006	0.009	45.103	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	89	ARG	1	0.866	0.929	43.272	6.920	6.920	0.000	0.000	0.000	0.000
65	A	90	LEU	0	0.039	0.023	38.241	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	91	THR	0	-0.011	-0.025	41.433	-0.124	-0.124	0.000	0.000	0.000	0.000
67	A	92	HIS	0	-0.004	-0.008	43.661	0.032	0.032	0.000	0.000	0.000	0.000
68	A	93	ALA	0	0.003	0.004	39.376	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	94	LEU	0	0.002	0.010	38.080	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	95	HIS	1	0.793	0.882	40.066	7.260	7.260	0.000	0.000	0.000	0.000
71	A	96	GLY	0	-0.020	-0.001	42.990	0.111	0.111	0.000	0.000	0.000	0.000
72	A	97	GLY	0	-0.020	0.001	41.452	0.115	0.115	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.851	-0.921	36.127	-8.233	-8.233	0.000	0.000	0.000	0.000
74	A	99	PRO	0	0.000	0.009	37.833	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	100	ALA	0	0.038	0.003	33.486	-0.078	-0.078	0.000	0.000	0.000	0.000
76	A	101	ALA	0	-0.045	-0.035	34.795	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	102	ILE	0	-0.040	-0.009	35.345	0.165	0.165	0.000	0.000	0.000	0.000
78	A	103	ASN	0	-0.048	0.014	32.067	0.279	0.279	0.000	0.000	0.000	0.000
79	A	104	PRO	0	0.007	0.006	35.186	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	105	ILE	0	0.042	0.015	36.489	0.297	0.297	0.000	0.000	0.000	0.000
81	A	106	ARG	1	0.813	0.886	38.949	6.807	6.807	0.000	0.000	0.000	0.000
82	A	107	LEU	0	-0.028	-0.013	37.945	0.168	0.168	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.813	-0.885	41.220	-7.087	-7.087	0.000	0.000	0.000	0.000
84	A	109	VAL	0	0.013	-0.001	39.641	0.072	0.072	0.000	0.000	0.000	0.000
85	A	110	VAL	0	-0.012	-0.009	43.105	0.079	0.079	0.000	0.000	0.000	0.000
86	A	111	THR	0	-0.045	-0.039	42.182	-0.132	-0.132	0.000	0.000	0.000	0.000
87	A	112	PRO	0	-0.016	-0.020	44.569	0.158	0.158	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.889	-0.937	44.070	-6.990	-6.990	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.012	0.003	46.834	0.045	0.045	0.000	0.000	0.000	0.000
90	A	115	GLU	-1	-0.958	-0.967	46.267	-6.627	-6.627	0.000	0.000	0.000	0.000
91	A	116	ARG	1	0.918	0.960	37.477	7.970	7.970	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.000	0.006	42.127	-0.057	-0.057	0.000	0.000	0.000	0.000
93	A	118	PHE	0	-0.002	-0.013	36.271	-0.130	-0.130	0.000	0.000	0.000	0.000
94	A	119	ASN	0	-0.052	-0.031	35.321	0.449	0.449	0.000	0.000	0.000	0.000
95	A	120	GLY	0	0.017	0.004	34.838	-0.261	-0.261	0.000	0.000	0.000	0.000
96	A	121	ILE	0	-0.025	-0.006	29.745	0.152	0.152	0.000	0.000	0.000	0.000
97	A	122	LEU	0	-0.012	-0.009	32.013	-0.168	-0.168	0.000	0.000	0.000	0.000
98	A	123	HIS	0	0.026	0.005	26.798	-0.250	-0.250	0.000	0.000	0.000	0.000
99	A	124	ARG	1	0.767	0.861	30.510	8.650	8.650	0.000	0.000	0.000	0.000
100	A	125	HIS	0	0.012	-0.002	22.347	0.289	0.289	0.000	0.000	0.000	0.000
101	A	126	ASP	-1	-0.856	-0.923	24.053	-12.197	-12.197	0.000	0.000	0.000	0.000
102	A	127	SER	0	-0.044	-0.032	27.414	0.250	0.250	0.000	0.000	0.000	0.000
103	A	128	ILE	0	-0.057	-0.029	27.738	0.395	0.395	0.000	0.000	0.000	0.000
104	A	129	VAL	0	0.028	0.016	31.127	-0.108	-0.108	0.000	0.000	0.000	0.000
105	A	130	ILE	0	0.001	0.002	26.854	0.044	0.044	0.000	0.000	0.000	0.000
106	A	131	LEU	0	-0.015	-0.009	30.985	0.178	0.178	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.737	-0.828	26.737	-11.560	-11.560	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.055	-0.020	31.480	0.286	0.286	0.000	0.000	0.000	0.000
109	A	134	GLU	-1	-0.723	-0.843	28.858	-10.503	-10.503	0.000	0.000	0.000	0.000
110	A	135	PRO	0	0.007	-0.003	32.251	0.352	0.352	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.890	0.938	34.848	7.484	7.484	0.000	0.000	0.000	0.000
112	A	137	ASP	-1	-0.806	-0.875	36.957	-8.153	-8.153	0.000	0.000	0.000	0.000
113	A	138	GLU	-1	-0.954	-0.972	38.073	-7.739	-7.739	0.000	0.000	0.000	0.000
114	A	139	SER	0	-0.045	-0.015	39.633	0.206	0.206	0.000	0.000	0.000	0.000
115	A	140	ARG	1	0.933	0.960	41.348	6.970	6.970	0.000	0.000	0.000	0.000
116	A	141	TYR	0	0.024	0.009	42.557	0.151	0.151	0.000	0.000	0.000	0.000
117	A	142	THR	0	0.072	0.032	41.294	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	143	ASN	0	0.022	0.005	42.932	-0.115	-0.115	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.910	-0.947	43.626	-6.674	-6.674	0.000	0.000	0.000	0.000
120	A	145	PHE	0	0.032	0.030	35.492	0.007	0.007	0.000	0.000	0.000	0.000
121	A	146	PHE	0	0.032	0.009	39.959	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	147	ARG	1	0.800	0.890	41.921	6.710	6.710	0.000	0.000	0.000	0.000
123	A	148	SER	0	-0.068	-0.060	38.201	0.087	0.087	0.000	0.000	0.000	0.000
124	A	149	VAL	0	0.122	0.060	36.041	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	150	ARG	1	0.959	0.991	38.275	6.684	6.684	0.000	0.000	0.000	0.000
126	A	151	VAL	0	-0.107	-0.071	41.070	0.089	0.089	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.011	0.019	35.985	0.023	0.023	0.000	0.000	0.000	0.000
128	A	153	ILE	0	0.076	0.033	36.140	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	154	ARG	1	0.931	0.968	37.725	6.876	6.876	0.000	0.000	0.000	0.000
130	A	155	ARG	1	0.922	0.960	38.654	7.451	7.451	0.000	0.000	0.000	0.000
131	A	156	LEU	0	0.013	0.020	31.851	0.011	0.011	0.000	0.000	0.000	0.000
132	A	157	GLN	0	0.004	-0.006	35.569	0.007	0.007	0.000	0.000	0.000	0.000
133	A	158	THR	0	-0.098	-0.050	37.642	0.129	0.129	0.000	0.000	0.000	0.000
134	A	159	ALA	0	-0.035	0.002	34.888	0.107	0.107	0.000	0.000	0.000	0.000
135	A	160	ALA	0	0.036	0.009	36.165	-0.084	-0.084	0.000	0.000	0.000	0.000
136	A	161	ASP	-1	-0.789	-0.862	33.109	-8.786	-8.786	0.000	0.000	0.000	0.000
137	A	162	LEU	0	0.108	0.048	25.622	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	163	PRO	0	0.055	0.021	28.642	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	164	THR	0	-0.060	-0.045	29.898	0.001	0.001	0.000	0.000	0.000	0.000
140	A	165	ALA	0	-0.005	-0.012	30.892	0.079	0.079	0.000	0.000	0.000	0.000
141	A	166	CYS	0	-0.025	-0.013	27.006	-0.141	-0.141	0.000	0.000	0.000	0.000
142	A	167	TRP	0	-0.014	-0.010	28.937	0.067	0.067	0.000	0.000	0.000	0.000
143	A	168	ILE	0	-0.060	-0.026	31.106	0.161	0.161	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.005	0.001	29.416	0.114	0.114	0.000	0.000	0.000	0.000
145	A	170	ALA	0	0.022	0.009	27.909	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	SER	0	-0.006	-0.006	29.341	0.124	0.124	0.000	0.000	0.000	0.000
147	A	172	GLU	-1	-0.789	-0.872	32.767	-7.947	-7.947	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.046	0.013	27.348	0.097	0.097	0.000	0.000	0.000	0.000
149	A	174	ARG	1	0.842	0.944	30.365	9.076	9.076	0.000	0.000	0.000	0.000
150	A	175	ARG	1	0.777	0.888	31.612	8.350	8.350	0.000	0.000	0.000	0.000
151	A	176	ILE	0	-0.041	-0.026	32.300	0.199	0.199	0.000	0.000	0.000	0.000
152	A	177	THR	0	0.005	-0.012	29.125	0.005	0.005	0.000	0.000	0.000	0.000
153	A	178	GLY	0	-0.033	-0.014	32.162	0.028	0.028	0.000	0.000	0.000	0.000
154	A	179	PHE	0	-0.021	-0.015	24.830	0.021	0.021	0.000	0.000	0.000	0.000
155	A	180	ASP	-1	-0.817	-0.897	27.834	-9.933	-9.933	0.000	0.000	0.000	0.000
156	A	181	ARG	1	0.813	0.858	21.427	12.933	12.933	0.000	0.000	0.000	0.000
157	A	182	ILE	0	-0.032	-0.004	25.344	-0.384	-0.384	0.000	0.000	0.000	0.000
158	A	183	LYS	0	0.033	0.032	20.435	0.343	0.343	0.000	0.000	0.000	0.000
159	A	184	VAL	0	-0.016	-0.009	22.975	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	185	TYR	0	-0.003	0.002	13.078	0.214	0.214	0.000	0.000	0.000	0.000
161	A	186	GLN	0	0.036	0.024	19.329	0.110	0.110	0.000	0.000	0.000	0.000
162	A	187	PHE	0	-0.009	-0.017	12.249	-0.651	-0.651	0.000	0.000	0.000	0.000
163	A	188	ALA	0	0.031	0.021	14.925	0.950	0.950	0.000	0.000	0.000	0.000
164	A	189	ALA	0	-0.022	-0.028	14.774	-0.657	-0.657	0.000	0.000	0.000	0.000
165	A	190	ASP	-1	-0.869	-0.906	11.054	-20.825	-20.825	0.000	0.000	0.000	0.000
166	A	191	TRP	0	-0.093	-0.054	9.582	-2.311	-2.311	0.000	0.000	0.000	0.000
167	A	192	SER	0	-0.036	-0.032	10.824	-0.728	-0.728	0.000	0.000	0.000	0.000
168	A	193	GLY	0	0.057	0.011	11.948	0.763	0.763	0.000	0.000	0.000	0.000
169	A	194	GLN	0	-0.044	-0.008	15.344	-0.309	-0.309	0.000	0.000	0.000	0.000
170	A	195	VAL	0	-0.020	-0.013	18.626	0.195	0.195	0.000	0.000	0.000	0.000
171	A	196	ILE	0	0.024	0.015	21.146	0.374	0.374	0.000	0.000	0.000	0.000
172	A	197	ALA	0	0.001	-0.005	24.098	0.570	0.570	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.728	-0.833	25.116	-11.716	-11.716	0.000	0.000	0.000	0.000
174	A	199	ASP	-1	-0.834	-0.895	27.185	-8.651	-8.651	0.000	0.000	0.000	0.000
175	A	200	ARG	1	0.857	0.912	27.982	9.779	9.779	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.835	-0.899	30.366	-8.249	-8.249	0.000	0.000	0.000	0.000
177	A	202	SER	0	-0.075	-0.056	32.369	-0.127	-0.127	0.000	0.000	0.000	0.000
178	A	203	GLY	0	-0.034	-0.021	33.431	-0.034	-0.034	0.000	0.000	0.000	0.000
179	A	204	ILE	0	-0.014	0.008	27.535	-0.260	-0.260	0.000	0.000	0.000	0.000
180	A	205	PRO	0	-0.005	-0.009	25.282	0.075	0.075	0.000	0.000	0.000	0.000
181	A	206	SER	0	-0.077	-0.062	25.926	-0.203	-0.203	0.000	0.000	0.000	0.000
182	A	207	LEU	0	-0.012	-0.017	19.315	-0.265	-0.265	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.014	-0.006	22.109	-0.409	-0.409	0.000	0.000	0.000	0.000
184	A	209	ASP	-1	-0.899	-0.942	23.302	-11.178	-11.178	0.000	0.000	0.000	0.000
185	A	210	PHE	0	-0.050	-0.023	18.865	-0.335	-0.335	0.000	0.000	0.000	0.000
186	A	211	HIS	0	0.000	-0.001	15.966	-0.671	-0.671	0.000	0.000	0.000	0.000
187	A	212	PHE	0	-0.022	-0.009	12.757	0.086	0.086	0.000	0.000	0.000	0.000
188	A	213	PRO	0	0.004	0.006	8.253	0.195	0.195	0.000	0.000	0.000	0.000
189	A	214	SER	0	0.027	0.006	6.927	-1.441	-1.441	0.000	0.000	0.000	0.000
191	A	216	ASP	-1	-0.802	-0.899	5.581	-26.296	-26.296	0.000	0.000	0.000	0.000
192	A	217	ILE	0	-0.012	0.000	8.772	1.769	1.769	0.000	0.000	0.000	0.000
193	A	218	PRO	0	0.003	0.022	5.281	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	219	ALA	0	0.001	-0.015	6.447	3.365	3.365	0.000	0.000	0.000	0.000
195	A	220	GLN	0	0.015	-0.013	7.569	2.493	2.493	0.000	0.000	0.000	0.000
196	A	221	SER	0	0.007	0.003	9.630	2.519	2.519	0.000	0.000	0.000	0.000
197	A	222	ARG	1	0.876	0.950	7.288	28.049	28.049	0.000	0.000	0.000	0.000
198	A	223	ALA	0	-0.005	0.014	12.425	1.479	1.479	0.000	0.000	0.000	0.000
199	A	224	LEU	0	0.005	0.003	14.009	1.207	1.207	0.000	0.000	0.000	0.000
200	A	225	TYR	0	-0.003	-0.022	14.039	0.872	0.872	0.000	0.000	0.000	0.000
201	A	226	THR	0	-0.020	0.003	16.511	0.858	0.858	0.000	0.000	0.000	0.000
202	A	227	ILE	0	-0.029	-0.008	18.550	0.739	0.739	0.000	0.000	0.000	0.000
203	A	228	ASN	0	-0.021	-0.008	19.845	0.995	0.995	0.000	0.000	0.000	0.000
204	A	229	PRO	0	0.038	0.031	20.450	-0.671	-0.671	0.000	0.000	0.000	0.000
205	A	230	VAL	0	0.030	0.006	22.611	-0.026	-0.026	0.000	0.000	0.000	0.000
206	A	231	ARG	1	0.791	0.886	17.604	14.669	14.669	0.000	0.000	0.000	0.000
207	A	232	ILE	0	-0.006	-0.019	21.792	0.119	0.119	0.000	0.000	0.000	0.000
208	A	233	ILE	0	0.032	0.023	17.543	-0.353	-0.353	0.000	0.000	0.000	0.000
209	A	234	PRO	0	-0.006	-0.002	22.236	0.097	0.097	0.000	0.000	0.000	0.000
210	A	235	ASP	-1	-0.822	-0.921	24.651	-11.219	-11.219	0.000	0.000	0.000	0.000
211	A	236	ILE	0	-0.054	-0.014	19.703	-0.265	-0.265	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.001	0.002	20.985	-0.597	-0.597	0.000	0.000	0.000	0.000
213	A	238	TYR	0	-0.073	-0.037	19.753	0.267	0.267	0.000	0.000	0.000	0.000
214	A	239	ARG	1	0.978	0.983	23.053	10.542	10.542	0.000	0.000	0.000	0.000
215	A	240	PRO	0	0.019	-0.002	21.075	0.448	0.448	0.000	0.000	0.000	0.000
216	A	241	SER	0	-0.018	-0.003	24.053	0.446	0.446	0.000	0.000	0.000	0.000
217	A	242	PRO	0	0.011	0.004	25.389	-0.195	-0.195	0.000	0.000	0.000	0.000
218	A	243	LEU	0	0.015	0.004	25.482	0.535	0.535	0.000	0.000	0.000	0.000
219	A	244	VAL	0	-0.057	-0.007	27.921	-0.127	-0.127	0.000	0.000	0.000	0.000
220	A	245	PRO	0	0.021	-0.006	30.246	0.333	0.333	0.000	0.000	0.000	0.000
221	A	246	ASP	-1	-0.784	-0.896	23.178	-13.344	-13.344	0.000	0.000	0.000	0.000
222	A	247	ILE	0	-0.030	-0.023	26.306	-0.210	-0.210	0.000	0.000	0.000	0.000
223	A	248	ASN	0	0.039	0.031	26.853	0.745	0.745	0.000	0.000	0.000	0.000
224	A	249	PRO	0	-0.028	-0.021	28.769	0.162	0.162	0.000	0.000	0.000	0.000
225	A	250	ARG	1	0.865	0.931	31.593	9.188	9.188	0.000	0.000	0.000	0.000
226	A	251	LEU	0	-0.019	-0.005	27.470	0.194	0.194	0.000	0.000	0.000	0.000
227	A	252	GLY	0	-0.011	0.013	28.918	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	253	GLY	0	-0.002	-0.005	24.755	-0.270	-0.270	0.000	0.000	0.000	0.000
229	A	254	PRO	0	0.015	0.008	20.853	0.498	0.498	0.000	0.000	0.000	0.000
230	A	255	ILE	0	-0.031	-0.021	23.895	0.240	0.240	0.000	0.000	0.000	0.000
231	A	256	ASP	-1	-0.779	-0.858	20.333	-15.246	-15.246	0.000	0.000	0.000	0.000
232	A	257	LEU	0	-0.007	-0.011	20.853	0.654	0.654	0.000	0.000	0.000	0.000
233	A	258	SER	0	-0.044	-0.055	19.126	-0.328	-0.328	0.000	0.000	0.000	0.000
234	A	259	PHE	0	-0.037	-0.015	20.326	-0.169	-0.169	0.000	0.000	0.000	0.000
235	A	260	SER	0	-0.094	-0.060	23.073	0.308	0.308	0.000	0.000	0.000	0.000
236	A	261	VAL	0	-0.034	-0.040	23.078	-0.446	-0.446	0.000	0.000	0.000	0.000
237	A	262	LEU	0	-0.048	-0.014	24.598	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	263	ARG	1	0.918	0.973	16.282	16.138	16.138	0.000	0.000	0.000	0.000
239	A	264	SER	0	-0.018	0.014	18.825	0.033	0.033	0.000	0.000	0.000	0.000
240	A	265	VAL	0	-0.013	-0.017	15.763	-0.626	-0.626	0.000	0.000	0.000	0.000
241	A	266	SER	0	-0.020	-0.041	10.799	0.267	0.267	0.000	0.000	0.000	0.000
242	A	267	PRO	0	0.016	-0.005	13.210	0.575	0.575	0.000	0.000	0.000	0.000
243	A	268	THR	0	0.024	0.018	7.880	0.511	0.511	0.000	0.000	0.000	0.000
244	A	269	HIS	0	0.014	0.009	11.310	-0.674	-0.674	0.000	0.000	0.000	0.000
245	A	270	LEU	0	-0.012	-0.001	12.739	1.049	1.049	0.000	0.000	0.000	0.000
246	A	271	GLU	-1	-0.944	-0.970	13.030	-21.054	-21.054	0.000	0.000	0.000	0.000
247	A	272	TYR	0	-0.082	-0.050	11.019	1.247	1.247	0.000	0.000	0.000	0.000
248	A	273	MET	0	-0.016	-0.014	13.853	0.742	0.742	0.000	0.000	0.000	0.000
249	A	274	VAL	0	-0.015	-0.007	17.237	0.926	0.926	0.000	0.000	0.000	0.000
250	A	275	ASN	0	-0.043	-0.022	14.512	1.523	1.523	0.000	0.000	0.000	0.000
251	A	276	MET	0	-0.052	-0.010	16.724	0.470	0.470	0.000	0.000	0.000	0.000
252	A	277	GLY	0	-0.015	-0.002	18.948	0.661	0.661	0.000	0.000	0.000	0.000
253	A	278	MET	0	-0.107	-0.041	21.042	0.835	0.835	0.000	0.000	0.000	0.000
254	A	279	HIS	0	0.021	-0.006	21.548	-0.673	-0.673	0.000	0.000	0.000	0.000
255	A	280	ALA	0	-0.004	0.016	23.718	0.144	0.144	0.000	0.000	0.000	0.000
256	A	281	ALA	0	-0.009	-0.008	19.814	-0.147	-0.147	0.000	0.000	0.000	0.000
257	A	282	MET	0	0.001	-0.004	21.846	0.301	0.301	0.000	0.000	0.000	0.000
258	A	283	SER	0	-0.023	0.001	18.973	-0.380	-0.380	0.000	0.000	0.000	0.000
259	A	284	ILE	0	0.021	0.013	21.276	0.154	0.154	0.000	0.000	0.000	0.000
260	A	285	SER	0	-0.027	-0.033	19.688	-0.359	-0.359	0.000	0.000	0.000	0.000
261	A	286	ILE	0	-0.021	0.013	21.034	0.582	0.582	0.000	0.000	0.000	0.000
262	A	287	VAL	0	-0.009	-0.010	20.606	-0.570	-0.570	0.000	0.000	0.000	0.000
263	A	288	ARG	1	0.938	0.981	22.510	11.128	11.128	0.000	0.000	0.000	0.000
264	A	289	ASP	-1	-0.880	-0.940	22.997	-11.528	-11.528	0.000	0.000	0.000	0.000
265	A	290	ASN	0	-0.092	-0.048	22.711	-0.209	-0.209	0.000	0.000	0.000	0.000
266	A	291	ARG	1	0.957	0.982	16.337	14.927	14.927	0.000	0.000	0.000	0.000
267	A	292	LEU	0	-0.022	-0.009	15.016	0.484	0.484	0.000	0.000	0.000	0.000
268	A	293	TRP	0	-0.010	-0.019	17.622	-0.806	-0.806	0.000	0.000	0.000	0.000
269	A	294	GLY	0	0.041	-0.002	18.314	-0.280	-0.280	0.000	0.000	0.000	0.000
270	A	295	MET	0	-0.084	-0.026	15.718	0.038	0.038	0.000	0.000	0.000	0.000
271	A	296	ILE	0	0.030	0.024	19.968	0.244	0.244	0.000	0.000	0.000	0.000
272	A	297	SER	0	-0.037	-0.028	18.585	-0.292	-0.292	0.000	0.000	0.000	0.000
273	A	298	CYS	0	-0.007	0.001	21.139	0.549	0.549	0.000	0.000	0.000	0.000
274	A	299	HIS	0	0.045	0.018	18.368	-0.032	-0.032	0.000	0.000	0.000	0.000
275	A	300	ASN	0	0.005	-0.007	23.541	0.639	0.639	0.000	0.000	0.000	0.000
276	A	301	LEU	0	0.056	0.015	25.112	-0.387	-0.387	0.000	0.000	0.000	0.000
277	A	302	THR	0	-0.034	-0.019	26.405	-0.287	-0.287	0.000	0.000	0.000	0.000
278	A	303	PRO	0	0.038	0.018	26.926	-0.052	-0.052	0.000	0.000	0.000	0.000
279	A	304	ARG	1	0.849	0.935	27.694	9.740	9.740	0.000	0.000	0.000	0.000
280	A	305	PHE	0	0.006	0.005	27.907	-0.352	-0.352	0.000	0.000	0.000	0.000
281	A	306	VAL	0	0.014	0.003	28.642	0.211	0.211	0.000	0.000	0.000	0.000
282	A	307	SER	0	0.000	-0.018	30.325	-0.278	-0.278	0.000	0.000	0.000	0.000
283	A	308	TYR	0	0.057	0.020	29.343	-0.046	-0.046	0.000	0.000	0.000	0.000
284	A	309	GLU	-1	-0.765	-0.891	32.165	-8.522	-8.522	0.000	0.000	0.000	0.000
285	A	310	VAL	0	-0.016	-0.009	31.882	0.006	0.006	0.000	0.000	0.000	0.000
286	A	311	ARG	1	0.787	0.857	26.691	10.533	10.533	0.000	0.000	0.000	0.000
287	A	312	GLN	0	0.045	0.014	29.390	-0.077	-0.077	0.000	0.000	0.000	0.000
288	A	313	ALA	0	-0.031	-0.006	31.667	0.023	0.023	0.000	0.000	0.000	0.000
289	A	314	CYS	0	-0.045	-0.029	28.038	0.006	0.006	0.000	0.000	0.000	0.000
290	A	315	GLU	-1	-0.870	-0.934	26.898	-10.767	-10.767	0.000	0.000	0.000	0.000
291	A	316	LEU	0	-0.017	-0.002	28.807	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	317	ILE	0	-0.029	-0.019	30.194	0.114	0.114	0.000	0.000	0.000	0.000
293	A	318	ALA	0	0.034	0.022	25.953	0.018	0.018	0.000	0.000	0.000	0.000
294	A	319	GLN	0	-0.047	-0.004	27.929	0.164	0.164	0.000	0.000	0.000	0.000
295	A	320	VAL	0	-0.008	-0.012	29.688	0.105	0.105	0.000	0.000	0.000	0.000
296	A	321	LEU	0	-0.011	-0.006	26.561	0.136	0.136	0.000	0.000	0.000	0.000
297	A	322	THR	0	-0.016	-0.032	25.928	-0.173	-0.173	0.000	0.000	0.000	0.000
298	A	323	TRP	0	-0.041	-0.010	27.958	-0.041	-0.041	0.000	0.000	0.000	0.000
299	A	324	GLN	0	-0.012	-0.019	31.433	0.067	0.067	0.000	0.000	0.000	0.000
300	A	325	ILE	0	-0.014	-0.012	25.294	0.104	0.104	0.000	0.000	0.000	0.000
301	A	326	GLY	0	0.010	0.009	29.184	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	327	VAL	0	-0.051	-0.025	30.524	0.172	0.172	0.000	0.000	0.000	0.000
303	A	328	LEU	0	-0.074	-0.034	31.128	0.171	0.171	0.000	0.000	0.000	0.000
304	A	329	GLU	-1	-0.809	-0.911	25.796	-11.044	-11.044	0.000	0.000	0.000	0.000
305	A	330	GLU	-1	-0.944	-0.981	30.544	-8.758	-8.758	0.000	0.000	0.000	0.000
306	A	331	ALA	0	-0.083	-0.039	33.565	0.232	0.232	0.000	0.000	0.000	0.000
307	A	332	GLU	-1	-1.032	-1.012	30.712	-9.302	-9.302	0.000	0.000	0.000	0.000
308	A	333	ILE	-1	-1.038	-0.987	31.576	-8.178	-8.178	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:THR)