FMO DATABASE

FMODB ID: ZG23N

Calculation Name: 2VSG-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VSG

Chain ID: A

ChEMBL ID:

UniProt ID: P26329

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4564749.625355
FMO2-HF: Nuclear repulsion	4430585.295522
FMO2-HF: Total energy	-134164.329832
FMO2-MP2: Total energy	-134556.999706

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:THR)

Summations of interaction energy for fragment #1(A:1: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.
-81.51	-73.263	15.534	-11.383	-12.4	-0.119

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.883

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	PHE	0	0.013	0.024	2.502	-8.446	-4.861	2.755	-3.088	-3.252	-0.027
4	A	4	GLY	0	0.056	0.047	5.264	4.762	4.895	-0.001	-0.007	-0.126	0.000
177	A	178	SER	0	0.010	-0.008	1.964	-24.006	-24.156	5.822	-2.960	-2.712	-0.037
178	A	179	GLY	0	-0.036	-0.016	3.903	9.428	9.908	-0.001	-0.194	-0.286	0.000
183	A	185	GLN	0	0.023	0.026	2.587	-16.679	-14.572	1.060	-1.221	-1.946	-0.017
216	A	218	GLN	0	-0.091	-0.065	2.159	-22.052	-19.933	5.900	-3.909	-4.110	-0.038
217	A	219	GLN	0	-0.010	-0.011	5.058	0.701	0.674	-0.001	-0.004	0.032	0.000
5	A	5	VAL	0	0.001	-0.012	8.538	-2.051	-2.051	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.881	0.946	11.004	23.133	23.133	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.040	0.027	12.035	1.482	1.482	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.856	-0.951	15.432	-18.857	-18.857	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.053	0.002	13.502	0.609	0.609	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.042	0.010	14.684	1.780	1.780	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.021	0.026	18.044	1.334	1.334	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.005	-0.008	19.880	0.627	0.627	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.817	-0.921	19.554	-15.357	-15.357	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.135	-0.025	22.266	0.663	0.663	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.829	-0.928	24.280	-11.762	-11.762	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.022	0.014	26.047	0.516	0.516	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.056	-0.046	25.581	0.424	0.424	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.059	-0.033	28.186	0.415	0.415	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.775	-0.871	30.491	-9.076	-9.076	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.002	-0.005	29.220	0.376	0.376	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.840	0.925	29.382	10.959	10.959	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.842	0.930	34.642	9.185	9.185	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.022	-0.002	36.090	0.292	0.292	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.009	0.016	38.748	0.223	0.223	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.016	-0.009	40.733	0.232	0.232	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.046	0.030	40.233	0.231	0.231	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.020	-0.008	42.619	0.211	0.211	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.917	0.969	44.343	6.977	6.977	0.000	0.000	0.000	0.000
29	A	29	MET	0	0.020	0.016	45.952	0.240	0.240	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.841	0.922	45.532	7.032	7.032	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.034	0.028	48.910	0.160	0.160	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.044	-0.036	50.665	0.119	0.119	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.005	-0.004	51.074	0.146	0.146	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.762	-0.864	53.666	-5.850	-5.850	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.011	-0.007	55.034	0.139	0.139	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.025	-0.021	55.549	0.146	0.146	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.009	0.002	57.318	0.117	0.117	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.013	-0.014	59.706	0.093	0.093	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.954	0.967	58.056	5.651	5.651	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.010	0.001	61.404	0.075	0.075	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.011	-0.006	63.220	0.099	0.099	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.828	-0.918	65.539	-4.767	-4.767	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.045	0.036	67.307	0.088	0.088	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.027	-0.021	67.710	0.092	0.092	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.873	0.929	69.669	4.736	4.736	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.009	-0.006	71.785	0.093	0.093	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.869	0.944	70.503	4.671	4.671	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.070	-0.027	72.915	0.061	0.061	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.021	0.000	75.744	0.077	0.077	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.018	0.017	78.050	0.061	0.061	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.029	0.007	80.078	0.063	0.063	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.051	-0.042	80.598	0.056	0.056	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.014	0.013	82.316	0.038	0.038	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.803	0.915	83.989	3.798	3.798	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.034	-0.012	85.967	0.061	0.061	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.068	0.050	86.146	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.879	-0.951	87.224	-3.667	-3.667	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.024	-0.009	86.588	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.941	0.964	84.491	3.788	3.788	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.800	-0.895	83.094	-3.862	-3.862	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.046	0.038	82.005	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.034	0.007	81.830	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.005	-0.032	78.836	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.026	-0.014	77.533	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.918	0.941	76.832	3.867	3.867	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.055	-0.010	76.914	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	-0.004	73.547	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.836	-0.928	72.373	-4.497	-4.497	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.003	0.009	72.297	-0.059	-0.059	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.012	-0.002	70.196	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.017	0.031	67.796	-0.089	-0.089	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	-0.024	67.505	-0.144	-0.144	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.137	-0.075	67.424	-0.043	-0.043	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.767	-0.878	64.097	-5.131	-5.131	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.004	-0.012	63.008	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.847	0.932	63.510	4.775	4.775	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.086	0.040	60.801	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.017	0.005	57.736	-0.120	-0.120	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.921	0.966	57.967	5.014	5.014	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.910	-0.946	57.823	-5.430	-5.430	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.083	-0.064	53.213	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.005	0.002	53.498	-0.142	-0.142	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.024	-0.010	53.055	-0.128	-0.128	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.028	-0.027	51.281	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.054	0.019	49.532	-0.158	-0.158	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.027	-0.020	48.350	-0.174	-0.174	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.810	-0.860	47.522	-6.963	-6.963	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.923	0.953	45.297	6.632	6.632	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.029	0.006	43.782	-0.222	-0.222	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.016	-0.002	42.959	-0.240	-0.240	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.827	0.878	41.617	6.857	6.857	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.023	0.013	39.266	-0.248	-0.248	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.002	-0.022	37.963	-0.291	-0.291	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.006	0.020	37.506	-0.249	-0.249	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.025	0.009	34.551	-0.334	-0.334	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.020	0.009	33.406	-0.369	-0.369	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.049	-0.037	32.652	-0.341	-0.341	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.936	-0.961	31.716	-9.772	-9.772	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.018	-0.012	29.000	-0.444	-0.444	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.002	0.001	27.897	-0.499	-0.499	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.017	-0.009	28.259	-0.284	-0.284	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.021	-0.011	25.894	-0.435	-0.435	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.020	0.005	23.290	-0.658	-0.658	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.009	0.005	22.838	-0.594	-0.594	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.010	0.011	23.459	-0.633	-0.633	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.001	-0.006	20.517	-0.510	-0.510	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.033	-0.004	18.503	-1.052	-1.052	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.038	-0.033	19.199	-0.570	-0.570	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.038	-0.024	17.538	-0.264	-0.264	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.037	-0.024	13.306	-0.913	-0.913	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.854	0.920	15.714	14.270	14.270	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.803	-0.874	18.386	-14.686	-14.686	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.028	0.000	14.101	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.046	-0.055	14.465	-1.190	-1.190	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.795	-0.890	13.071	-21.376	-21.376	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.044	-0.015	16.165	0.856	0.856	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.088	-0.035	14.266	0.914	0.914	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.086	-0.031	10.193	-1.298	-1.298	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.042	0.020	11.908	2.100	2.100	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.032	0.005	7.021	1.744	1.744	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.015	0.027	12.125	-0.323	-0.323	0.000	0.000	0.000	0.000
122	A	122	SER	0	0.000	0.014	9.995	-0.962	-0.962	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.025	0.010	12.399	1.588	1.588	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.003	-0.007	14.180	-0.897	-0.897	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.005	-0.005	15.489	0.259	0.259	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.037	-0.022	8.154	2.201	2.201	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.031	0.024	10.860	-1.701	-1.701	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.048	-0.050	11.478	-0.208	-0.208	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.046	0.013	12.511	-0.434	-0.434	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.028	0.012	14.887	1.094	1.094	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.000	-0.028	16.519	0.697	0.697	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.048	-0.017	18.919	0.858	0.858	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.010	0.011	19.926	0.665	0.665	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.011	0.006	20.190	0.626	0.626	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.032	0.015	22.134	0.346	0.346	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.027	-0.012	25.191	0.616	0.616	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.036	-0.026	21.742	0.423	0.423	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.018	0.015	24.916	0.086	0.086	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.940	0.961	25.412	10.717	10.717	0.000	0.000	0.000	0.000
140	A	141	PRO	0	0.043	0.016	28.170	0.109	0.109	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.015	0.001	30.857	0.038	0.038	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.011	0.005	33.720	0.166	0.166	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.005	-0.002	36.917	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	145	PRO	0	-0.023	0.002	39.155	0.068	0.068	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.910	-0.966	41.579	-6.754	-6.754	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.017	-0.011	44.698	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.017	-0.008	41.776	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.033	-0.020	43.779	0.223	0.223	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.837	-0.948	39.218	-8.321	-8.321	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.891	-0.941	42.894	-7.085	-7.085	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.059	-0.022	40.488	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.012	-0.030	36.141	-0.114	-0.114	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.027	-0.024	32.725	0.320	0.320	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.030	0.010	34.283	-0.203	-0.203	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.841	-0.903	30.919	-10.319	-10.319	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.042	-0.016	28.869	-0.427	-0.427	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.039	-0.032	30.510	-0.301	-0.301	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.056	0.047	33.335	0.272	0.272	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.853	-0.922	35.412	-8.392	-8.392	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.785	0.884	34.330	8.657	8.657	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.049	0.009	31.293	-0.100	-0.100	0.000	0.000	0.000	0.000
162	A	163	PHE	0	0.017	0.002	27.852	0.235	0.235	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.002	0.000	27.451	-0.486	-0.486	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.846	0.922	24.984	10.994	10.994	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.066	-0.017	22.616	-0.729	-0.729	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.065	0.037	22.077	0.124	0.124	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.005	0.007	20.416	-0.661	-0.661	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.066	-0.029	15.123	-0.524	-0.524	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.048	0.010	15.986	-0.530	-0.530	0.000	0.000	0.000	0.000
170	A	171	ASN	0	0.037	0.005	11.708	-0.372	-0.372	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.009	0.009	9.288	-1.440	-1.440	0.000	0.000	0.000	0.000
172	A	173	GLN	0	0.018	0.000	9.837	-2.935	-2.935	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.065	0.033	11.685	0.975	0.975	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.046	-0.017	5.881	-2.604	-2.604	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.043	0.017	8.101	2.459	2.459	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.797	0.890	6.803	30.229	30.229	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.765	-0.862	5.635	-22.877	-22.877	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.008	-0.008	6.645	-6.026	-6.026	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.005	-0.005	8.152	0.476	0.476	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.039	0.010	6.582	1.853	1.853	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.011	0.007	6.123	3.352	3.352	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.010	0.007	8.810	-0.819	-0.819	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.052	-0.040	11.515	-0.196	-0.196	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.023	0.007	12.588	1.091	1.091	0.000	0.000	0.000	0.000
188	A	190	ALA	0	0.007	0.000	15.631	-0.428	-0.428	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.041	0.005	17.023	-0.250	-0.250	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.032	-0.004	18.108	0.233	0.233	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.030	-0.019	19.876	0.274	0.274	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.015	0.020	14.727	-0.867	-0.867	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.035	0.015	13.071	0.520	0.520	0.000	0.000	0.000	0.000
194	A	196	GLY	0	0.022	0.014	12.199	-1.540	-1.540	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.025	0.006	12.075	1.615	1.615	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.033	0.018	11.627	-1.931	-1.931	0.000	0.000	0.000	0.000
197	A	199	PHE	0	-0.042	-0.018	9.523	-0.496	-0.496	0.000	0.000	0.000	0.000
198	A	200	SER	0	0.022	0.021	13.927	0.323	0.323	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.001	0.000	16.954	0.314	0.314	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.013	0.013	19.477	0.590	0.590	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.068	-0.034	16.905	-0.258	-0.258	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.953	0.970	15.349	14.306	14.306	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.016	0.025	11.935	0.919	0.919	0.000	0.000	0.000	0.000
204	A	206	ASN	0	-0.026	-0.027	15.515	-0.394	-0.394	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.019	0.018	15.796	0.598	0.598	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.080	0.039	19.219	0.035	0.035	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.036	-0.011	22.210	0.289	0.289	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.003	0.003	20.934	0.448	0.448	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.023	0.007	20.801	-0.242	-0.242	0.000	0.000	0.000	0.000
210	A	212	ILE	0	0.050	0.018	14.693	-0.820	-0.820	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.036	-0.018	15.985	0.323	0.323	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.024	0.036	10.850	-0.972	-0.972	0.000	0.000	0.000	0.000
213	A	215	SER	0	0.010	-0.017	12.868	0.247	0.247	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.018	0.011	11.084	0.878	0.878	0.000	0.000	0.000	0.000
215	A	217	ALA	0	0.044	0.028	7.036	-0.968	-0.968	0.000	0.000	0.000	0.000
218	A	220	PRO	0	-0.013	0.000	7.862	2.805	2.805	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.070	-0.041	11.053	0.263	0.263	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.862	0.927	14.403	16.203	16.203	0.000	0.000	0.000	0.000
221	A	223	PRO	0	0.005	0.003	18.001	0.075	0.075	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.846	-0.927	21.365	-12.220	-12.220	0.000	0.000	0.000	0.000
223	A	225	LEU	0	0.000	-0.015	24.092	0.399	0.399	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.028	0.013	26.172	0.264	0.264	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.805	-0.886	28.602	-9.058	-9.058	0.000	0.000	0.000	0.000
226	A	228	PHE	0	0.011	0.022	29.001	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	229	SER	0	-0.048	-0.044	32.967	0.245	0.245	0.000	0.000	0.000	0.000
228	A	230	GLY	0	-0.006	-0.017	34.007	0.299	0.299	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.003	-0.001	27.959	0.046	0.046	0.000	0.000	0.000	0.000
230	A	232	ALA	0	0.015	0.018	28.322	-0.382	-0.382	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.876	0.948	29.264	8.734	8.734	0.000	0.000	0.000	0.000
232	A	234	ASN	0	-0.036	-0.016	26.384	0.432	0.432	0.000	0.000	0.000	0.000
233	A	235	GLN	0	-0.005	-0.013	25.778	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.007	0.020	29.029	0.040	0.040	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.842	-0.918	32.717	-8.764	-8.764	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.053	-0.046	27.519	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	239	LEU	0	0.018	0.012	27.998	0.225	0.225	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.013	-0.023	24.499	0.308	0.308	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.037	0.030	29.682	0.159	0.159	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.839	0.917	32.149	9.300	9.300	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.012	0.015	32.151	0.296	0.296	0.000	0.000	0.000	0.000
242	A	244	HIS	0	-0.033	-0.012	32.688	0.227	0.227	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.025	0.009	34.644	0.264	0.264	0.000	0.000	0.000	0.000
244	A	246	SER	0	-0.009	-0.015	37.461	0.319	0.319	0.000	0.000	0.000	0.000
245	A	247	ILE	0	-0.011	-0.009	34.900	0.216	0.216	0.000	0.000	0.000	0.000
246	A	248	THR	0	-0.017	-0.005	37.904	0.238	0.238	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.944	-0.986	40.404	-7.102	-7.102	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.056	-0.007	41.960	0.235	0.235	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.015	-0.025	40.166	0.198	0.198	0.000	0.000	0.000	0.000
250	A	252	GLN	0	-0.018	0.004	44.168	0.164	0.164	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.045	0.007	46.253	0.151	0.151	0.000	0.000	0.000	0.000
252	A	254	ALA	0	0.041	0.030	49.073	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	255	GLN	0	0.014	0.019	51.708	-0.028	-0.028	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.024	0.011	53.477	0.066	0.066	0.000	0.000	0.000	0.000
255	A	257	PRO	0	-0.074	-0.029	56.974	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	258	LYS	1	0.931	0.953	54.599	5.879	5.879	0.000	0.000	0.000	0.000
257	A	259	PRO	0	-0.005	0.002	60.248	0.066	0.066	0.000	0.000	0.000	0.000
258	A	260	GLY	0	0.035	0.026	61.687	-0.079	-0.079	0.000	0.000	0.000	0.000
259	A	261	GLN	0	-0.045	-0.042	59.116	0.024	0.024	0.000	0.000	0.000	0.000
260	A	262	THR	0	0.025	0.015	63.745	0.059	0.059	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.792	-0.891	67.434	-4.694	-4.694	0.000	0.000	0.000	0.000
262	A	264	VAL	0	-0.005	-0.006	69.935	0.023	0.023	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.899	-0.964	65.613	-4.891	-4.891	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.012	-0.004	66.569	-0.043	-0.043	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.016	-0.009	67.905	0.015	0.015	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.842	0.927	69.871	4.608	4.608	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.055	0.020	64.113	0.018	0.018	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.080	-0.033	68.112	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.007	-0.001	70.292	0.036	0.036	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.048	-0.015	68.512	0.021	0.021	0.000	0.000	0.000	0.000
271	A	273	LYS	1	0.812	0.906	64.281	4.962	4.962	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.009	-0.006	70.321	0.045	0.045	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.054	0.032	71.064	0.069	0.069	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.020	0.028	72.880	0.060	0.060	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.001	-0.008	74.952	0.077	0.077	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.905	-0.963	74.239	-4.301	-4.301	0.000	0.000	0.000	0.000
277	A	279	SER	0	-0.034	-0.008	76.795	0.088	0.088	0.000	0.000	0.000	0.000
278	A	280	ILE	0	0.019	0.013	78.516	0.061	0.061	0.000	0.000	0.000	0.000
279	A	281	LYS	1	0.850	0.913	78.619	4.184	4.184	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.021	-0.009	80.688	0.058	0.058	0.000	0.000	0.000	0.000
281	A	283	GLN	0	0.008	0.011	81.057	0.078	0.078	0.000	0.000	0.000	0.000
282	A	284	LEU	0	0.041	0.043	84.231	0.058	0.058	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.037	0.000	85.427	0.061	0.061	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.019	-0.010	85.810	0.048	0.048	0.000	0.000	0.000	0.000
285	A	287	SER	0	-0.026	-0.026	87.777	0.047	0.047	0.000	0.000	0.000	0.000
286	A	288	THR	0	-0.028	-0.038	90.180	0.048	0.048	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.014	0.024	91.505	0.031	0.031	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.815	0.920	89.362	3.610	3.610	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.894	0.919	86.120	3.626	3.626	0.000	0.000	0.000	0.000
290	A	292	THR	0	0.085	0.030	80.365	0.031	0.031	0.000	0.000	0.000	0.000
291	A	293	SER	0	0.005	0.005	83.068	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	294	ASP	-1	-0.836	-0.907	83.970	-3.655	-3.655	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.003	0.002	84.321	0.024	0.024	0.000	0.000	0.000	0.000
294	A	296	LYS	1	0.847	0.911	82.775	3.726	3.726	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.888	-0.926	83.434	-3.745	-3.745	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.820	-0.897	78.353	-4.136	-4.136	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.794	-0.913	76.976	-4.246	-4.246	0.000	0.000	0.000	0.000
298	A	300	ASN	0	-0.059	-0.012	80.306	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.064	0.033	82.049	0.010	0.010	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.864	0.931	75.550	4.222	4.222	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.135	-0.093	79.639	-0.037	-0.037	0.000	0.000	0.000	0.000
302	A	304	GLU	-1	-0.924	-0.960	81.878	-3.744	-3.744	0.000	0.000	0.000	0.000
303	A	305	TYR	0	-0.042	-0.014	81.217	0.006	0.006	0.000	0.000	0.000	0.000
304	A	306	PHE	0	0.004	-0.010	76.622	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	307	GLY	0	0.064	0.047	78.955	0.009	0.009	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.903	0.936	78.191	4.054	4.054	0.000	0.000	0.000	0.000
307	A	309	THR	0	0.010	0.002	72.983	0.023	0.023	0.000	0.000	0.000	0.000
308	A	310	GLU	-1	-0.854	-0.921	72.313	-4.497	-4.497	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.024	-0.027	75.645	0.090	0.090	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.022	-0.003	77.457	0.016	0.016	0.000	0.000	0.000	0.000
311	A	313	ILE	0	0.026	0.017	73.982	0.016	0.016	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.857	-0.918	74.103	-4.441	-4.441	0.000	0.000	0.000	0.000
313	A	315	ALA	0	-0.021	-0.009	76.445	0.006	0.006	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.010	-0.004	77.737	0.030	0.030	0.000	0.000	0.000	0.000
315	A	317	TRP	0	0.064	0.020	73.354	0.031	0.031	0.000	0.000	0.000	0.000
316	A	318	ASN	0	-0.038	-0.030	76.130	0.010	0.010	0.000	0.000	0.000	0.000
317	A	319	LYS	1	0.862	0.930	79.033	3.853	3.853	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.020	0.018	77.918	0.040	0.040	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.903	0.952	76.302	4.245	4.245	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.828	-0.904	78.507	-4.068	-4.068	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.863	-0.905	81.755	-3.741	-3.741	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.920	0.961	82.896	3.736	3.736	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.014	0.011	81.017	0.037	0.037	0.000	0.000	0.000	0.000
324	A	326	LYS	1	0.866	0.923	84.397	3.614	3.614	0.000	0.000	0.000	0.000
325	A	327	GLY	0	0.073	0.026	84.132	-0.032	-0.032	0.000	0.000	0.000	0.000
326	A	328	ALA	0	-0.012	-0.005	80.051	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	329	ASP	-1	-0.900	-0.945	80.079	-4.002	-4.002	0.000	0.000	0.000	0.000
328	A	330	PRO	0	-0.062	-0.043	79.914	0.005	0.005	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.928	-0.956	81.954	-3.791	-3.791	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.825	-0.887	85.453	-3.616	-3.616	0.000	0.000	0.000	0.000
331	A	333	PRO	0	-0.025	-0.019	86.104	-0.016	-0.016	0.000	0.000	0.000	0.000
332	A	334	SER	0	-0.069	-0.057	87.162	0.012	0.012	0.000	0.000	0.000	0.000
333	A	335	LYS	1	0.913	0.948	83.300	3.920	3.920	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.855	-0.924	85.755	-3.714	-3.714	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.076	-0.035	80.825	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.846	0.922	79.872	4.061	4.061	0.000	0.000	0.000	0.000
337	A	339	ILE	0	0.018	0.011	76.853	-0.048	-0.048	0.000	0.000	0.000	0.000
338	A	340	SER	0	-0.066	-0.054	75.476	-0.058	-0.058	0.000	0.000	0.000	0.000
339	A	341	ASP	-1	-0.895	-0.942	74.869	-4.210	-4.210	0.000	0.000	0.000	0.000
340	A	342	LEU	0	-0.095	-0.036	75.091	-0.041	-0.041	0.000	0.000	0.000	0.000
341	A	343	ASN	0	0.017	-0.007	69.982	-0.050	-0.050	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.017	-0.009	70.003	-0.065	-0.065	0.000	0.000	0.000	0.000
343	A	345	GLU	-1	-0.867	-0.949	67.870	-4.733	-4.733	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.873	-0.946	70.673	-4.576	-4.576	0.000	0.000	0.000	0.000
345	A	347	GLN	0	-0.042	-0.003	74.329	0.020	0.020	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.008	-0.005	73.067	0.067	0.067	0.000	0.000	0.000	0.000
347	A	349	GLN	0	-0.027	-0.021	75.379	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.887	0.961	77.225	4.211	4.211	0.000	0.000	0.000	0.000
349	A	351	VAL	0	-0.028	-0.011	79.907	0.057	0.057	0.000	0.000	0.000	0.000
350	A	352	LEU	0	-0.033	-0.020	77.206	0.053	0.053	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.864	-0.938	80.311	-4.047	-4.047	0.000	0.000	0.000	0.000
352	A	354	TYR	0	-0.046	-0.022	83.025	0.063	0.063	0.000	0.000	0.000	0.000
353	A	355	TYR	0	0.032	-0.010	84.169	0.028	0.028	0.000	0.000	0.000	0.000
354	A	356	ALA	0	-0.043	-0.001	84.326	0.026	0.026	0.000	0.000	0.000	0.000
355	A	357	VAL	0	-0.105	-0.049	86.409	0.031	0.031	0.000	0.000	0.000	0.000
356	A	358	ALA	-1	-0.967	-0.967	89.071	-3.564	-3.564	0.000	0.000	0.000	0.000

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