FMO DATABASE

FMODB ID: QMYQY

Calculation Name: 3FV3-A-Xray547

Preferred Name:

Target Type:

Ligand Name: statine | sulfate ion | isovaleric acid | glycerol

Ligand 3-letter code: STA | SO4 | IVA | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FV3

Chain ID: A

ChEMBL ID:

UniProt ID: P32951

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	337
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4898646.434654
FMO2-HF: Nuclear repulsion	4773477.50034
FMO2-HF: Total energy	-125168.934314
FMO2-MP2: Total energy	-125538.228321

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:ASP)

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

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.
-7.101	-2.142	1.463	-2.674	-3.747	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.125 / q_NPA : -0.061

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	-0.016	-0.002	3.839	3.207	4.904	-0.017	-0.784	-0.896	0.000
151	A	152	LYS	1	0.858	0.935	3.355	1.111	1.708	0.018	-0.109	-0.506	0.000
152	A	153	ILE	0	-0.018	0.005	2.530	-7.206	-5.684	1.382	-1.384	-1.520	-0.017
153	A	154	ARG	1	0.879	0.953	3.589	9.787	10.394	0.003	-0.171	-0.439	-0.001
154	A	155	THR	0	-0.050	-0.056	4.738	3.445	3.561	-0.001	-0.008	-0.106	0.000
175	A	176	GLY	0	0.006	0.009	5.134	-5.323	-5.424	-0.001	-0.014	0.116	0.000
336	A	338	ALA	0	0.023	-0.001	2.920	-1.096	-0.713	0.080	-0.194	-0.268	-0.002
337	A	339	VAL	-1	-0.815	-0.883	4.837	-8.153	-8.015	-0.001	-0.010	-0.128	0.000
4	A	4	SER	0	0.014	0.013	6.444	-0.195	-0.195	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.021	-0.003	9.662	0.599	0.599	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.003	0.002	12.653	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.017	0.018	16.254	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.045	0.006	18.985	0.047	0.047	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.002	-0.010	22.295	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.876	-0.943	25.234	-0.425	-0.425	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.008	0.008	27.733	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.040	-0.016	30.061	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.089	0.064	25.987	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.003	0.002	21.491	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.040	0.042	21.571	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.038	-0.049	16.729	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.854	0.947	18.023	0.365	0.365	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.014	-0.002	15.660	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.036	-0.012	16.607	0.084	0.084	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.001	17.469	0.014	0.014	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.074	0.037	19.778	0.026	0.026	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.048	-0.012	20.194	0.036	0.036	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.051	-0.019	21.577	0.063	0.063	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.911	0.963	14.750	-0.827	-0.827	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.055	0.018	20.460	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.002	-0.006	20.300	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.014	-0.017	21.028	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.029	-0.023	20.987	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.017	0.017	19.761	0.031	0.031	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.084	0.046	21.086	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.057	-0.027	16.737	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.750	-0.840	19.731	-0.912	-0.912	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.046	-0.033	18.519	-0.061	-0.061	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.050	0.038	20.957	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.066	-0.059	23.327	0.075	0.075	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.018	-0.036	20.309	-0.135	-0.135	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.703	-0.829	20.018	-0.673	-0.673	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.042	-0.018	17.957	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.000	-0.009	20.455	0.107	0.107	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.010	-0.003	22.436	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.046	0.028	25.142	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.809	-0.906	28.669	-0.041	-0.041	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.022	-0.012	30.573	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.099	-0.046	32.440	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.034	-0.005	32.962	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.038	-0.012	35.081	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.039	-0.002	32.463	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.030	0.012	37.024	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.925	0.942	39.028	0.184	0.184	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.024	-0.016	41.576	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.009	0.019	35.032	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.843	-0.907	35.369	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.872	0.910	31.267	0.116	0.116	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.047	-0.031	31.087	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.014	0.016	26.653	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.048	-0.023	26.044	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.012	-0.016	27.519	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.011	0.010	23.790	0.036	0.036	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.033	0.018	26.984	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.068	0.046	27.093	0.049	0.049	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.041	-0.023	28.048	0.034	0.034	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.042	-0.022	28.535	0.014	0.014	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.078	-0.048	23.297	0.065	0.065	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.033	-0.039	24.793	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.078	-0.074	21.237	0.037	0.037	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.033	0.032	23.053	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.878	0.935	23.977	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	69	ASN	0	0.065	0.029	25.968	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.020	-0.015	24.288	0.024	0.024	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.038	-0.005	28.767	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.016	-0.006	29.949	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.019	0.008	31.045	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.012	0.006	26.835	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.017	-0.021	30.957	0.023	0.023	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.023	0.026	27.080	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.941	0.960	31.080	0.420	0.420	0.000	0.000	0.000	0.000
77	A	78	TYR	0	0.048	0.040	25.644	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.021	0.002	31.421	0.031	0.031	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.808	-0.874	32.899	-0.441	-0.441	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.043	-0.016	35.087	0.030	0.030	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.079	-0.049	32.414	0.026	0.026	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.052	-0.043	33.013	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	SER	0	0.024	0.020	29.501	0.018	0.018	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.006	0.004	32.089	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.010	0.007	31.418	0.012	0.012	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.037	-0.004	30.352	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	TRP	0	-0.013	0.002	23.236	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.042	0.017	25.329	0.048	0.048	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.888	0.952	20.625	0.046	0.046	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.671	-0.787	20.039	0.253	0.253	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.080	-0.044	15.661	0.016	0.016	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.011	0.017	14.443	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.101	-0.070	12.109	0.160	0.160	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.095	0.038	10.754	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.010	-0.018	10.018	0.300	0.300	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.013	0.018	9.987	0.180	0.180	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.010	0.011	5.768	0.598	0.598	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.049	-0.019	8.810	-0.485	-0.485	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.010	0.003	9.486	0.378	0.378	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.022	-0.028	11.924	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.026	0.015	15.261	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.016	-0.008	14.997	-0.132	-0.132	0.000	0.000	0.000	0.000
103	A	104	GLN	0	-0.030	-0.021	17.187	0.105	0.105	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.011	0.011	19.709	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.021	0.015	22.018	0.049	0.049	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.868	-0.945	25.490	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.037	-0.013	27.640	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.044	0.007	30.136	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.048	-0.028	33.653	0.033	0.033	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.030	0.000	31.463	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.029	-0.020	34.030	0.016	0.016	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.040	0.029	28.879	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.864	-0.947	31.061	-0.308	-0.308	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.078	-0.051	25.254	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.031	0.015	24.918	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.007	0.000	22.590	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.035	-0.022	14.987	0.031	0.031	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.051	0.035	19.121	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.092	-0.060	15.045	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.079	0.048	16.904	-0.251	-0.251	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.037	-0.041	18.585	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.025	0.024	18.321	0.077	0.077	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.063	-0.047	21.033	0.082	0.082	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.016	-0.004	23.499	0.115	0.115	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.789	-0.882	20.694	-0.765	-0.765	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.002	-0.004	24.734	0.046	0.046	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.074	-0.040	25.695	0.045	0.045	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.009	0.009	28.555	0.028	0.028	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.749	-0.851	32.346	-0.229	-0.229	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.009	-0.020	35.566	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.077	-0.044	37.732	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.001	0.010	35.583	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.823	0.907	35.567	0.201	0.201	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.034	-0.026	28.581	0.006	0.006	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.101	-0.063	31.898	0.023	0.023	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.022	-0.004	26.989	0.042	0.042	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.004	-0.006	25.787	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.032	0.022	23.759	0.053	0.053	0.000	0.000	0.000	0.000
139	A	140	TYR	0	-0.131	-0.092	19.592	0.051	0.051	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.804	-0.880	15.616	-0.690	-0.690	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.027	0.006	16.408	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.033	0.017	12.557	-0.104	-0.104	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.019	0.011	11.161	-0.158	-0.158	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.011	0.021	10.706	-0.464	-0.464	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.019	-0.033	11.654	0.054	0.054	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.022	-0.009	7.387	0.435	0.435	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.835	0.923	6.764	3.220	3.220	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.794	0.877	8.273	1.368	1.368	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.010	-0.009	9.385	0.696	0.696	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.024	-0.009	6.187	0.964	0.964	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.011	-0.013	7.825	-1.011	-1.011	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.008	0.002	9.437	0.672	0.672	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.001	-0.034	9.720	-0.993	-0.993	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.025	-0.020	11.488	0.696	0.696	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.008	0.002	13.456	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	161	TYR	0	0.030	0.002	16.589	0.113	0.113	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.058	0.027	18.468	0.044	0.044	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.042	-0.015	21.373	0.110	0.110	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.016	-0.003	22.851	0.036	0.036	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.000	-0.015	26.655	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.008	0.004	29.333	0.024	0.024	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.071	-0.019	24.548	0.036	0.036	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.881	-0.937	25.170	-0.371	-0.371	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.018	-0.013	20.165	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.028	0.026	19.934	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.134	-0.080	13.376	0.050	0.050	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.050	0.040	13.061	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.023	-0.020	8.069	0.057	0.057	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.050	0.029	8.032	-0.341	-0.341	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.057	0.011	5.308	-1.916	-1.916	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.008	0.032	7.436	1.533	1.533	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.744	-0.847	10.590	-2.056	-2.056	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.000	-0.002	11.962	0.381	0.381	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.015	0.032	15.287	0.233	0.233	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.828	0.910	15.453	1.600	1.600	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.010	0.002	15.668	0.137	0.137	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.013	-0.018	20.737	0.065	0.065	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.022	-0.004	23.626	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.933	0.948	20.745	1.002	1.002	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.010	0.018	15.539	0.065	0.065	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.014	-0.001	19.640	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.011	0.008	19.317	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.766	-0.874	20.803	-0.912	-0.912	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.012	-0.017	21.756	-0.173	-0.173	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.018	-0.001	20.382	0.070	0.070	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.078	-0.053	23.423	0.069	0.069	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.011	0.015	25.531	0.072	0.072	0.000	0.000	0.000	0.000
193	A	194	SER	0	0.000	0.003	24.564	-0.076	-0.076	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.046	-0.013	24.380	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.076	0.038	23.890	-0.051	-0.051	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.015	0.005	18.721	-0.047	-0.047	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.027	-0.024	22.641	0.023	0.023	0.000	0.000	0.000	0.000
198	A	199	ILE	0	0.035	0.023	23.415	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.022	-0.003	26.410	0.054	0.054	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.006	0.001	29.523	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.044	0.019	31.503	0.048	0.048	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.018	-0.023	33.932	0.035	0.035	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.060	0.045	34.371	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.086	-0.051	36.460	0.046	0.046	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.095	0.048	37.848	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.851	0.910	40.517	0.365	0.365	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.032	0.023	42.342	0.019	0.019	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.051	-0.033	42.701	0.027	0.027	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.012	-0.002	40.201	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	211	PHE	0	0.004	0.009	39.933	0.024	0.024	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.016	-0.020	38.866	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	213	PHE	0	0.015	0.000	33.815	0.020	0.020	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.010	0.002	35.145	0.020	0.020	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.855	-0.913	34.274	-0.563	-0.563	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.043	-0.027	30.369	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.029	0.003	29.423	0.042	0.042	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.037	-0.010	24.789	-0.085	-0.085	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.021	-0.009	22.417	0.031	0.031	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.782	-0.864	22.845	-1.028	-1.028	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.023	-0.044	21.231	0.011	0.011	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.006	0.009	23.448	0.038	0.038	0.000	0.000	0.000	0.000
222	A	223	THR	0	-0.049	-0.036	25.424	0.102	0.102	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.012	-0.022	28.349	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.061	-0.028	30.385	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	THR	0	-0.043	-0.025	31.502	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.001	-0.002	32.872	0.043	0.043	0.000	0.000	0.000	0.000
227	A	228	PHE	0	0.010	-0.005	34.028	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	229	PRO	0	0.103	0.055	36.754	0.026	0.026	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.032	0.006	39.751	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.893	-0.937	42.967	-0.335	-0.335	0.000	0.000	0.000	0.000
231	A	232	PHE	0	0.004	0.001	37.300	0.006	0.006	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.006	-0.007	40.200	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.021	0.009	41.499	0.007	0.007	0.000	0.000	0.000	0.000
234	A	235	GLN	0	-0.054	-0.031	43.880	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.015	-0.002	38.569	0.006	0.006	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.022	0.012	42.757	0.004	0.004	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.955	-0.973	44.575	-0.281	-0.281	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.879	0.955	44.386	0.353	0.353	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.010	-0.006	42.697	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.018	0.001	44.624	0.008	0.008	0.000	0.000	0.000	0.000
241	A	242	ALA	0	-0.031	0.004	44.287	0.011	0.011	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.890	0.926	46.434	0.282	0.282	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.010	0.016	45.794	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.009	0.000	47.303	0.016	0.016	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.054	-0.024	47.411	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.018	-0.017	44.051	0.009	0.009	0.000	0.000	0.000	0.000
247	A	248	ALA	0	0.021	0.023	46.056	0.008	0.008	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.896	0.937	47.924	0.206	0.206	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.904	-0.960	44.982	-0.270	-0.270	0.000	0.000	0.000	0.000
250	A	251	GLN	0	0.050	0.040	40.227	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	252	TYR	0	-0.005	-0.013	44.482	0.016	0.016	0.000	0.000	0.000	0.000
252	A	253	LEU	0	0.033	0.021	40.375	-0.018	-0.018	0.000	0.000	0.000	0.000
253	A	254	TYR	0	-0.016	-0.013	41.942	0.028	0.028	0.000	0.000	0.000	0.000
254	A	255	PHE	0	0.035	0.022	42.782	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.052	-0.035	42.471	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.853	-0.936	45.620	-0.253	-0.253	0.000	0.000	0.000	0.000
257	A	258	CYS	0	0.005	-0.003	42.175	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	259	ASN	0	-0.058	-0.018	44.682	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.020	0.003	43.682	0.004	0.004	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.850	-0.901	44.223	-0.336	-0.336	0.000	0.000	0.000	0.000
261	A	262	THR	0	-0.040	-0.029	39.418	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.083	-0.059	39.263	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.008	0.002	39.700	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.042	-0.032	35.430	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	266	THR	0	-0.002	-0.003	35.521	0.034	0.034	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.089	-0.040	32.723	-0.033	-0.033	0.000	0.000	0.000	0.000
267	A	268	PHE	0	0.046	0.021	30.359	0.030	0.030	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.031	-0.029	30.560	-0.055	-0.055	0.000	0.000	0.000	0.000
269	A	270	PHE	0	0.002	0.002	27.440	0.029	0.029	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.029	0.027	29.092	0.029	0.029	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.104	-0.069	24.210	0.117	0.117	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.006	-0.001	27.469	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	274	ALA	0	-0.024	-0.004	24.792	0.008	0.008	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.909	0.952	26.615	0.733	0.733	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.015	0.009	24.278	-0.050	-0.050	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.055	-0.030	28.414	0.080	0.080	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.027	0.020	30.022	-0.040	-0.040	0.000	0.000	0.000	0.000
278	A	279	PRO	0	0.012	0.012	31.676	0.036	0.036	0.000	0.000	0.000	0.000
279	A	280	ASN	0	0.056	0.014	34.665	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	281	THR	0	0.047	0.018	34.520	0.010	0.010	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.766	-0.824	30.128	-0.646	-0.646	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.032	-0.009	33.000	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.010	0.001	37.521	0.022	0.022	0.000	0.000	0.000	0.000
284	A	285	TYR	0	0.014	0.018	33.517	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	286	GLN	0	0.027	-0.002	38.111	0.031	0.031	0.000	0.000	0.000	0.000
286	A	287	ASN	0	-0.006	-0.002	38.927	-0.028	-0.028	0.000	0.000	0.000	0.000
287	A	288	GLY	0	-0.005	-0.005	41.331	0.004	0.004	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.870	-0.912	42.247	-0.237	-0.237	0.000	0.000	0.000	0.000
289	A	290	GLY	0	-0.023	-0.011	45.138	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.069	-0.052	45.927	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	293	LEU	0	0.027	0.024	39.417	0.008	0.008	0.000	0.000	0.000	0.000
292	A	294	TRP	0	-0.018	-0.016	40.442	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.000	-0.007	36.318	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	296	ILE	0	-0.016	-0.012	35.409	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	297	GLN	0	0.002	-0.002	37.313	0.047	0.047	0.000	0.000	0.000	0.000
296	A	298	PRO	0	-0.021	-0.010	38.387	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	299	SER	0	-0.036	-0.033	35.705	0.011	0.011	0.000	0.000	0.000	0.000
298	A	300	ASP	-1	-0.911	-0.943	38.430	-0.390	-0.390	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.944	-0.959	32.768	-0.569	-0.569	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.012	-0.006	32.304	0.014	0.014	0.000	0.000	0.000	0.000
301	A	303	ILE	0	-0.004	-0.003	28.538	-0.056	-0.056	0.000	0.000	0.000	0.000
302	A	304	LEU	0	-0.030	-0.021	27.810	0.046	0.046	0.000	0.000	0.000	0.000
303	A	305	GLY	0	0.101	0.053	26.984	-0.077	-0.077	0.000	0.000	0.000	0.000
304	A	306	ASP	-1	-0.813	-0.936	25.179	-0.900	-0.900	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.098	-0.050	27.042	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	308	PHE	0	-0.007	-0.005	25.626	0.014	0.014	0.000	0.000	0.000	0.000
307	A	309	LEU	0	0.002	-0.009	22.783	-0.038	-0.038	0.000	0.000	0.000	0.000
308	A	310	ARG	1	0.883	0.921	23.771	0.619	0.619	0.000	0.000	0.000	0.000
309	A	311	HIS	1	0.746	0.865	25.347	0.785	0.785	0.000	0.000	0.000	0.000
310	A	312	ALA	0	0.022	0.014	22.924	0.018	0.018	0.000	0.000	0.000	0.000
311	A	313	TYR	0	0.011	0.013	13.965	-0.179	-0.179	0.000	0.000	0.000	0.000
312	A	314	LEU	0	0.003	-0.001	18.385	0.036	0.036	0.000	0.000	0.000	0.000
313	A	315	LEU	0	-0.011	0.004	11.463	-0.204	-0.204	0.000	0.000	0.000	0.000
314	A	316	TYR	0	0.028	-0.002	15.105	0.159	0.159	0.000	0.000	0.000	0.000
315	A	317	ASN	0	-0.004	-0.021	12.542	-0.555	-0.555	0.000	0.000	0.000	0.000
316	A	318	LEU	0	0.047	0.028	13.903	0.321	0.321	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.814	-0.881	11.225	-3.094	-3.094	0.000	0.000	0.000	0.000
318	A	320	ALA	0	-0.058	-0.041	14.658	0.271	0.271	0.000	0.000	0.000	0.000
319	A	321	ASN	0	-0.004	0.024	16.394	0.209	0.209	0.000	0.000	0.000	0.000
320	A	322	THR	0	0.009	0.008	17.402	0.070	0.070	0.000	0.000	0.000	0.000
321	A	323	ILE	0	0.025	0.015	17.594	-0.222	-0.222	0.000	0.000	0.000	0.000
322	A	324	SER	0	-0.041	-0.016	16.525	0.196	0.196	0.000	0.000	0.000	0.000
323	A	325	ILE	0	0.015	0.007	18.192	-0.144	-0.144	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.007	0.013	20.582	0.063	0.063	0.000	0.000	0.000	0.000
325	A	327	GLN	0	0.038	0.026	22.265	-0.026	-0.026	0.000	0.000	0.000	0.000
326	A	328	VAL	0	-0.036	-0.007	21.203	-0.063	-0.063	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.831	0.909	21.269	1.184	1.184	0.000	0.000	0.000	0.000
328	A	330	TYR	0	-0.006	-0.033	21.755	-0.029	-0.029	0.000	0.000	0.000	0.000
329	A	331	THR	0	-0.019	-0.003	19.767	0.103	0.103	0.000	0.000	0.000	0.000
330	A	332	THR	0	0.020	0.009	19.530	-0.077	-0.077	0.000	0.000	0.000	0.000
331	A	333	ASP	-1	-0.910	-0.947	17.970	-0.736	-0.736	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.072	-0.072	13.149	-0.188	-0.188	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.045	-0.031	12.890	0.303	0.303	0.000	0.000	0.000	0.000
334	A	336	ILE	0	-0.013	0.001	6.970	-0.260	-0.260	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.055	-0.013	7.411	0.569	0.569	0.000	0.000	0.000	0.000

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