FMO DATABASE

FMODB ID: 5521Z

Calculation Name: 1VGP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VGP

Chain ID: A

ChEMBL ID:

UniProt ID: Q974S5

Base Structure: X-ray

Registration Date: 2025-10-05

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	373
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6486080.361108
FMO2-HF: Nuclear repulsion	6337182.17067
FMO2-HF: Total energy	-148898.190438
FMO2-MP2: Total energy	-149339.362213

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:1:MET)

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

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.
70.401	72.809	0.003	-1.121	-1.291	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.914

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	3	ILE	0	-0.035	-0.018	3.438	-5.660	-3.559	0.003	-1.045	-1.060	-0.002
358	A	358	TYR	0	-0.029	-0.020	4.314	-4.158	-3.851	0.000	-0.076	-0.231	0.000
4	A	4	LYS	1	1.000	1.017	5.755	38.569	38.569	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.936	0.955	8.515	24.054	24.054	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.031	0.013	11.041	0.564	0.564	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.069	-0.035	10.873	1.069	1.069	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.935	-0.954	13.154	-19.224	-19.224	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.907	-0.956	13.009	-21.034	-21.034	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.099	-0.054	10.601	-2.399	-2.399	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.019	0.012	13.430	1.386	1.386	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.048	-0.027	14.855	-0.464	-0.464	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.744	0.856	16.814	12.822	12.822	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.913	-0.935	20.167	-13.793	-13.793	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.099	-0.099	22.798	0.210	0.210	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.906	-0.944	26.173	-10.197	-10.197	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.120	-0.040	28.438	0.454	0.454	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.001	-0.040	29.306	0.563	0.563	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.048	-0.013	27.822	-0.501	-0.501	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.004	-0.013	28.095	0.349	0.349	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.816	-0.902	28.845	-10.635	-10.635	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.029	-0.001	28.913	0.296	0.296	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.857	-0.923	27.599	-11.165	-11.165	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.041	-0.028	31.347	0.412	0.412	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.010	0.013	33.601	0.327	0.327	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.856	0.926	33.881	8.926	8.926	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.016	0.002	32.428	-0.336	-0.336	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.010	-0.006	33.674	0.290	0.290	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.010	-0.010	33.544	-0.415	-0.415	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.838	0.922	31.567	9.922	9.922	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.018	0.017	34.935	0.141	0.141	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.016	0.006	36.294	0.176	0.176	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.005	-0.003	38.177	-0.278	-0.278	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.020	0.002	37.332	0.163	0.163	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.006	-0.014	39.596	0.157	0.157	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.851	-0.926	42.957	-7.204	-7.204	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.029	-0.019	39.413	0.141	0.141	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.020	-0.011	42.874	0.093	0.093	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.983	-0.981	44.487	-6.312	-6.312	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.024	-0.032	47.360	0.134	0.134	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.049	-0.038	44.553	0.036	0.036	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.001	-0.005	45.841	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.022	-0.001	39.776	-0.156	-0.156	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.783	-0.887	42.655	-6.810	-6.810	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.848	-0.896	43.653	-7.016	-7.016	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.004	-0.005	38.890	-0.174	-0.174	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.008	-0.023	38.906	-0.322	-0.322	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.005	0.006	38.829	-0.213	-0.213	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.020	0.000	38.130	-0.156	-0.156	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.005	-0.013	33.656	-0.227	-0.227	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.031	-0.016	34.575	-0.310	-0.310	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.084	-0.077	35.529	-0.142	-0.142	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.018	0.000	35.837	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.823	0.901	36.641	7.312	7.312	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.048	0.012	40.260	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.031	0.005	43.269	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.041	0.017	45.609	0.184	0.184	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.984	0.963	49.070	5.784	5.784	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.919	-0.950	51.736	-5.898	-5.898	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.830	-0.894	45.963	-7.068	-7.068	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.027	0.010	46.578	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.022	-0.008	48.220	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.052	0.028	43.305	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.025	-0.011	41.127	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.026	-0.025	46.337	-0.141	-0.141	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.931	-0.953	48.324	-6.124	-6.124	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.873	0.937	45.471	6.599	6.599	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.022	-0.012	42.615	-0.078	-0.078	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.770	0.884	46.549	6.281	6.281	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.853	-0.934	49.070	-6.254	-6.254	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.858	-0.918	45.505	-6.904	-6.904	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.826	0.938	46.389	6.315	6.315	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.031	0.028	47.849	-0.065	-0.065	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.035	-0.022	44.940	-0.166	-0.166	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.069	0.037	46.115	0.125	0.125	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.836	-0.928	48.638	-6.157	-6.157	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.025	-0.002	44.436	0.034	0.034	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.022	0.000	43.808	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.025	0.012	46.351	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.865	0.917	49.437	6.180	6.180	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.016	0.005	41.830	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.001	0.002	44.143	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.892	0.915	47.469	5.920	5.920	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.855	-0.901	49.766	-6.159	-6.159	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.095	-0.022	43.758	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.860	0.903	43.412	7.366	7.366	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.851	0.909	45.677	6.378	6.378	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.817	-0.887	45.299	-7.106	-7.106	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.019	0.005	41.571	-0.201	-0.201	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.063	0.027	36.060	-0.069	-0.069	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.044	0.023	39.788	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.014	0.023	33.384	0.063	0.063	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.824	-0.888	35.078	-9.280	-9.280	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.004	0.025	37.050	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.004	0.008	36.903	0.024	0.024	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.892	0.942	32.256	9.364	9.364	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.041	-0.041	35.711	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.026	0.009	38.215	0.068	0.068	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.000	-0.003	35.197	0.088	0.088	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.011	-0.012	35.573	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.013	-0.004	36.955	0.065	0.065	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.034	-0.027	40.001	0.139	0.139	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.001	-0.003	37.696	0.050	0.050	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.057	-0.026	38.747	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.933	-0.976	40.966	-6.821	-6.821	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.830	-0.862	40.492	-7.649	-7.649	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.030	0.014	41.485	-0.136	-0.136	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.841	0.917	43.099	7.114	7.114	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.007	-0.016	39.771	-0.326	-0.326	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.904	-0.943	39.393	-7.580	-7.580	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.891	-0.935	40.968	-7.353	-7.353	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.890	0.947	38.428	7.476	7.476	0.000	0.000	0.000	0.000
113	A	113	THR	0	0.041	-0.005	33.281	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.761	-0.863	36.003	-8.165	-8.165	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.026	-0.007	37.613	0.080	0.080	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.828	0.916	36.909	8.165	8.165	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.065	0.025	36.935	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.005	-0.002	37.585	0.048	0.048	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.916	0.963	40.934	7.747	7.747	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.009	0.003	35.925	0.073	0.073	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.004	-0.002	37.236	0.079	0.079	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.001	-0.011	40.129	0.092	0.092	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.765	0.870	42.258	7.291	7.291	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.010	-0.003	35.288	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.011	0.011	41.430	0.032	0.032	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.031	-0.012	44.423	0.107	0.107	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.044	-0.017	41.031	0.092	0.092	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.043	-0.022	41.026	0.071	0.071	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.011	43.984	0.057	0.057	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.064	0.024	47.672	0.201	0.201	0.000	0.000	0.000	0.000
131	A	131	TYR	0	-0.028	-0.025	43.762	0.124	0.124	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.002	-0.002	47.149	0.054	0.054	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.798	0.897	48.530	5.975	5.975	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.007	-0.001	49.688	0.073	0.073	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.782	0.870	43.850	7.157	7.157	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.836	0.915	50.256	6.327	6.327	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.017	0.005	53.447	0.117	0.117	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.033	0.000	54.641	0.126	0.126	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.790	-0.882	55.015	-5.796	-5.796	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.042	-0.037	51.306	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.057	-0.004	53.584	0.128	0.128	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.920	-0.963	53.433	-5.831	-5.831	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.034	-0.026	50.333	0.035	0.035	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.808	-0.903	52.657	-5.545	-5.545	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.030	-0.020	53.280	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.919	0.948	54.261	5.381	5.381	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.015	0.015	53.491	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.061	0.039	50.344	-0.102	-0.102	0.000	0.000	0.000	0.000
149	A	149	HIS	0	-0.022	-0.019	42.802	0.133	0.133	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.028	-0.055	46.276	-0.061	-0.061	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.804	-0.887	47.736	-5.807	-5.807	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.032	-0.008	48.950	0.176	0.176	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.003	0.000	42.648	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.002	-0.005	48.471	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.015	0.011	50.923	0.085	0.085	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.008	0.023	47.905	0.060	0.060	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.037	-0.004	48.300	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.061	-0.059	51.651	0.075	0.075	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.034	-0.006	55.244	0.086	0.086	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.855	-0.921	57.272	-5.201	-5.201	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.826	0.882	56.893	5.434	5.434	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.018	0.003	53.313	0.044	0.044	0.000	0.000	0.000	0.000
163	A	163	ASN	0	0.032	0.009	56.012	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.819	-0.929	55.295	-5.678	-5.678	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.040	-0.012	53.933	-0.122	-0.122	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.862	0.928	51.951	5.734	5.734	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.049	0.021	50.542	-0.165	-0.165	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.903	0.957	48.014	6.497	6.497	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.029	0.016	48.121	-0.169	-0.169	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.015	0.018	44.269	-0.222	-0.222	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.793	-0.876	44.755	-7.165	-7.165	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.012	0.013	43.829	-0.216	-0.216	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.012	-0.035	41.432	-0.247	-0.247	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.021	0.001	40.352	-0.277	-0.277	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.046	0.026	39.077	-0.303	-0.303	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.052	-0.016	38.138	-0.307	-0.307	0.000	0.000	0.000	0.000
177	A	177	HIS	0	-0.070	-0.055	35.358	-0.370	-0.370	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.019	0.037	34.535	-0.299	-0.299	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.785	-0.881	29.550	-11.109	-11.109	0.000	0.000	0.000	0.000
180	A	180	HIS	0	-0.088	-0.056	29.145	0.513	0.513	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.819	-0.888	24.887	-11.727	-11.727	0.000	0.000	0.000	0.000
182	A	182	MET	0	0.043	0.029	20.441	0.100	0.100	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.039	-0.015	22.459	-0.314	-0.314	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.067	0.024	21.607	-0.151	-0.151	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.019	0.010	22.632	-0.092	-0.092	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.010	-0.023	24.655	0.309	0.309	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.058	0.009	15.899	-0.146	-0.146	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.020	-0.011	21.650	-0.216	-0.216	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.001	-0.001	22.995	0.240	0.240	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.010	0.003	21.767	0.178	0.178	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.032	-0.009	18.450	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.010	0.020	21.130	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.073	0.051	24.455	0.098	0.098	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.043	-0.011	21.068	-0.078	-0.078	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.102	-0.076	22.255	-0.079	-0.079	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.030	-0.018	24.311	0.201	0.201	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.001	0.021	27.193	0.561	0.561	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.730	-0.832	29.051	-9.581	-9.581	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.016	0.009	30.934	-0.323	-0.323	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.016	-0.019	32.533	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.032	-0.046	29.618	-0.153	-0.153	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.050	-0.043	27.985	-0.461	-0.461	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.007	-0.001	28.634	-0.274	-0.274	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.011	0.004	30.638	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.003	0.018	25.788	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.021	0.018	27.384	-0.259	-0.259	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.001	-0.014	28.479	-0.084	-0.084	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.084	-0.070	28.242	0.144	0.144	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.020	-0.006	24.986	-0.107	-0.107	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.024	-0.005	26.774	-0.147	-0.147	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.786	0.892	29.428	9.645	9.645	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.016	0.016	27.397	0.107	0.107	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.003	-0.017	28.461	-0.080	-0.080	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.013	-0.012	23.180	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.027	0.005	25.363	-0.799	-0.799	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.008	0.001	26.300	0.214	0.214	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.025	-0.012	27.736	0.083	0.083	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.017	0.000	31.475	-0.099	-0.099	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.055	-0.024	31.535	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	220	TYR	0	0.045	0.006	34.816	0.112	0.112	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.813	-0.918	36.687	-8.060	-8.060	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.040	-0.010	39.176	0.144	0.144	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.030	0.013	40.993	0.177	0.177	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.799	0.909	40.962	8.030	8.030	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.004	0.008	41.729	0.080	0.080	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.008	-0.022	43.406	0.136	0.136	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.927	0.973	46.790	6.717	6.717	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.843	-0.884	44.174	-7.351	-7.351	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.076	-0.035	45.467	0.104	0.104	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.006	0.002	49.464	0.047	0.047	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.010	-0.026	52.952	0.114	0.114	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.010	-0.003	52.538	-0.124	-0.124	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.794	-0.895	53.622	-5.783	-5.783	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.884	0.944	52.505	5.953	5.953	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.029	0.016	47.779	-0.131	-0.131	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.016	-0.009	47.909	-0.238	-0.238	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.853	-0.923	47.550	-6.462	-6.462	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.072	-0.059	43.059	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.015	-0.002	42.220	-0.215	-0.215	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.012	-0.006	42.723	-0.209	-0.209	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.009	0.015	43.484	-0.146	-0.146	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.907	0.967	38.211	8.141	8.141	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.019	-0.015	37.960	-0.304	-0.304	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.077	-0.036	38.682	-0.172	-0.172	0.000	0.000	0.000	0.000
245	A	245	ASN	0	-0.043	-0.031	38.461	-0.217	-0.217	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.923	0.961	32.185	9.346	9.346	0.000	0.000	0.000	0.000
247	A	247	GLN	0	0.048	0.038	34.456	-0.206	-0.206	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.879	0.949	32.045	9.673	9.673	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.038	0.023	35.484	0.209	0.209	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.007	-0.005	36.548	-0.339	-0.339	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.060	0.029	36.359	0.213	0.213	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.024	-0.007	36.268	0.061	0.061	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.028	-0.013	32.477	-0.235	-0.235	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.007	0.014	28.520	0.122	0.122	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.925	0.972	21.040	14.039	14.039	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.002	-0.002	25.083	-0.471	-0.471	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.032	-0.038	27.284	0.047	0.047	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.865	0.938	25.935	11.866	11.866	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.005	-0.003	31.779	0.323	0.323	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.088	-0.090	35.366	-0.134	-0.134	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.733	-0.829	35.048	-9.207	-9.207	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.014	0.010	35.308	0.290	0.290	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.900	0.919	32.747	9.720	9.720	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.018	-0.002	38.504	0.214	0.214	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.927	0.966	40.212	7.910	7.910	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.009	0.019	40.874	0.196	0.196	0.000	0.000	0.000	0.000
267	A	267	LEU	0	0.003	-0.002	41.074	0.171	0.171	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.858	0.920	43.924	7.036	7.036	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.001	0.002	45.991	0.040	0.040	0.000	0.000	0.000	0.000
270	A	270	TYR	0	0.029	0.007	46.641	0.191	0.191	0.000	0.000	0.000	0.000
271	A	271	ALA	0	-0.006	-0.012	46.278	0.100	0.100	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.860	0.929	48.401	6.115	6.115	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.007	-0.003	51.362	0.132	0.132	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.001	-0.010	49.483	0.125	0.125	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.047	0.032	51.587	0.117	0.117	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.896	-0.942	53.564	-5.732	-5.732	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.869	0.934	56.310	5.616	5.616	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.851	-0.907	54.354	-5.712	-5.712	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.030	-0.003	57.410	0.082	0.082	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.001	-0.006	58.475	0.046	0.046	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.900	-0.957	53.836	-5.973	-5.973	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.013	-0.008	50.420	-0.115	-0.115	0.000	0.000	0.000	0.000
283	A	283	TYR	0	0.005	0.022	52.468	-0.139	-0.139	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.047	0.016	53.896	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.041	-0.023	49.107	-0.107	-0.107	0.000	0.000	0.000	0.000
286	A	286	TYR	0	-0.041	-0.049	48.208	-0.210	-0.210	0.000	0.000	0.000	0.000
287	A	287	GLN	0	0.010	-0.003	50.250	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.046	-0.003	47.740	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.006	0.013	45.975	-0.111	-0.111	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.815	-0.897	46.425	-6.491	-6.491	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.882	0.932	48.329	6.173	6.173	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.028	-0.018	42.967	-0.096	-0.096	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.799	-0.856	43.501	-7.351	-7.351	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.868	-0.911	44.124	-6.517	-6.517	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.025	-0.019	45.031	-0.090	-0.090	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.040	0.013	41.650	-0.127	-0.127	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.001	-0.016	40.658	-0.215	-0.215	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.920	0.980	41.273	6.693	6.693	0.000	0.000	0.000	0.000
299	A	299	TYR	0	0.000	-0.001	40.434	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.073	-0.036	36.484	-0.247	-0.247	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.104	0.062	36.267	-0.258	-0.258	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.040	-0.024	36.893	-0.213	-0.213	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.817	0.901	33.209	8.556	8.556	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.042	0.039	32.185	-0.348	-0.348	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.075	-0.036	31.615	-0.213	-0.213	0.000	0.000	0.000	0.000
306	A	306	TYR	0	0.027	0.020	34.244	0.424	0.424	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.006	0.020	36.359	-0.245	-0.245	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.009	-0.028	33.592	0.097	0.097	0.000	0.000	0.000	0.000
309	A	309	VAL	0	0.056	0.015	35.049	0.234	0.234	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.798	-0.894	34.369	-9.155	-9.155	0.000	0.000	0.000	0.000
311	A	311	PHE	0	-0.082	-0.032	37.739	0.174	0.174	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.024	0.012	40.441	0.201	0.201	0.000	0.000	0.000	0.000
313	A	313	SER	0	0.042	0.018	38.553	0.193	0.193	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.032	-0.025	41.019	0.183	0.183	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.023	0.015	42.594	0.142	0.142	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.006	0.026	44.705	0.175	0.175	0.000	0.000	0.000	0.000
317	A	317	PHE	0	0.027	-0.006	39.641	0.114	0.114	0.000	0.000	0.000	0.000
318	A	318	TYR	0	0.051	0.027	45.462	0.105	0.105	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.013	-0.033	47.910	0.169	0.169	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.051	-0.013	46.806	0.134	0.134	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.021	0.033	50.054	0.050	0.050	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.027	-0.009	45.280	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.834	-0.918	46.248	-6.488	-6.488	0.000	0.000	0.000	0.000
324	A	324	PRO	0	0.032	-0.008	42.496	-0.139	-0.139	0.000	0.000	0.000	0.000
325	A	325	ASP	-1	-0.840	-0.886	40.220	-7.653	-7.653	0.000	0.000	0.000	0.000
326	A	326	PHE	0	0.013	-0.012	40.150	-0.180	-0.180	0.000	0.000	0.000	0.000
327	A	327	PHE	0	-0.020	0.012	39.912	-0.091	-0.091	0.000	0.000	0.000	0.000
328	A	328	PRO	0	0.032	0.015	35.245	-0.095	-0.095	0.000	0.000	0.000	0.000
329	A	329	ALA	0	0.051	0.011	36.137	-0.196	-0.196	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.017	0.017	38.434	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.007	-0.001	31.635	-0.063	-0.063	0.000	0.000	0.000	0.000
332	A	332	ALA	0	-0.008	-0.018	34.503	-0.119	-0.119	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.046	-0.042	35.505	0.017	0.017	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.008	0.020	37.087	0.102	0.102	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.829	0.917	29.411	10.117	10.117	0.000	0.000	0.000	0.000
336	A	336	VAL	0	-0.002	0.006	32.491	-0.320	-0.320	0.000	0.000	0.000	0.000
337	A	337	VAL	0	0.024	0.010	33.783	-0.131	-0.131	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.061	0.040	31.659	-0.092	-0.092	0.000	0.000	0.000	0.000
339	A	339	TRP	0	-0.054	-0.035	28.289	-0.167	-0.167	0.000	0.000	0.000	0.000
340	A	340	VAL	0	0.023	0.011	29.567	-0.262	-0.262	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.041	0.033	31.643	-0.088	-0.088	0.000	0.000	0.000	0.000
342	A	342	HIS	0	0.008	-0.016	26.294	-0.567	-0.567	0.000	0.000	0.000	0.000
343	A	343	ILE	0	-0.005	-0.009	26.872	-0.445	-0.445	0.000	0.000	0.000	0.000
344	A	344	MET	0	-0.022	-0.001	28.162	-0.093	-0.093	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.734	-0.834	27.294	-11.324	-11.324	0.000	0.000	0.000	0.000
346	A	346	TYR	0	-0.063	-0.038	19.570	-0.276	-0.276	0.000	0.000	0.000	0.000
347	A	347	ILE	0	-0.012	-0.026	25.310	-0.221	-0.221	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.873	0.939	27.150	10.967	10.967	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.920	-0.950	24.366	-12.266	-12.266	0.000	0.000	0.000	0.000
350	A	350	ASN	0	-0.038	-0.013	23.299	-0.975	-0.975	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.945	0.973	17.961	16.128	16.128	0.000	0.000	0.000	0.000
352	A	352	ILE	0	0.034	0.029	18.707	-0.336	-0.336	0.000	0.000	0.000	0.000
353	A	353	ILE	0	0.005	0.001	15.787	-1.248	-1.248	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.930	0.971	15.086	17.127	17.127	0.000	0.000	0.000	0.000
355	A	355	PRO	0	0.018	0.015	10.700	-1.396	-1.396	0.000	0.000	0.000	0.000
356	A	356	LYS	1	0.941	0.961	6.747	33.973	33.973	0.000	0.000	0.000	0.000
357	A	357	ALA	0	0.031	0.021	8.408	-1.176	-1.176	0.000	0.000	0.000	0.000
359	A	359	TYR	0	-0.039	-0.029	7.048	2.384	2.384	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.957	0.968	8.779	22.729	22.729	0.000	0.000	0.000	0.000
361	A	361	GLY	0	0.017	0.026	10.446	1.256	1.256	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.821	-0.905	13.604	-17.115	-17.115	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.016	0.002	15.345	0.006	0.006	0.000	0.000	0.000	0.000
364	A	364	GLY	0	0.020	0.008	18.071	0.289	0.289	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.850	0.925	20.289	14.995	14.995	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.987	0.997	23.383	9.927	9.927	0.000	0.000	0.000	0.000
367	A	367	TYR	0	0.013	0.008	27.159	-0.093	-0.093	0.000	0.000	0.000	0.000
368	A	368	ILE	0	0.011	0.017	29.111	0.222	0.222	0.000	0.000	0.000	0.000
369	A	369	PRO	0	0.035	0.014	31.790	-0.120	-0.120	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.008	-0.019	34.902	-0.132	-0.132	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.868	-0.941	35.909	-8.185	-8.185	0.000	0.000	0.000	0.000
372	A	372	SER	0	-0.084	-0.040	35.593	0.103	0.103	0.000	0.000	0.000	0.000
373	A	373	ARG	0	-0.077	-0.018	31.848	0.391	0.391	0.000	0.000	0.000	0.000

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