FMO DATABASE

FMODB ID: VN611

Calculation Name: 4YO7-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2,3,4,5,6-hexahydroxy-cyclohexane

Ligand 3-letter code: INS

Ligand of Interest (LOI):

PDB ID: 4YO7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KAG4

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	287
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3807299.987787
FMO2-HF: Nuclear repulsion	3696969.316599
FMO2-HF: Total energy	-110330.671188
FMO2-MP2: Total energy	-110647.441155

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:37:THR)

Summations of interaction energy for fragment #1(A:37: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.
-424.9	-422.168	12.702	-8.107	-7.328	-0.055

Interaction energy analysis for fragmet #1(A:37:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.901

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	39	ASP	-1	-0.875	-0.930	2.337	-43.376	-39.035	1.351	-2.519	-3.173	0.006
4	A	40	SER	0	-0.069	-0.042	1.781	-29.434	-31.207	11.353	-5.547	-4.033	-0.061
5	A	41	GLY	0	-0.017	0.001	4.434	4.956	5.072	-0.001	-0.041	-0.075	0.000
7	A	43	LYS	1	0.895	0.970	5.003	36.146	36.194	-0.001	0.000	-0.047	0.000
6	A	42	GLN	0	-0.085	-0.052	6.677	-3.433	-3.433	0.000	0.000	0.000	0.000
8	A	44	VAL	0	-0.060	-0.036	9.521	1.939	1.939	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.036	0.027	13.094	-0.338	-0.338	0.000	0.000	0.000	0.000
10	A	46	GLY	0	-0.023	-0.005	15.626	0.724	0.724	0.000	0.000	0.000	0.000
11	A	47	VAL	0	0.017	0.001	19.030	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	48	SER	0	-0.006	-0.013	22.047	0.469	0.469	0.000	0.000	0.000	0.000
13	A	49	ILE	0	-0.003	0.006	25.597	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	50	SER	0	0.002	-0.017	28.437	0.278	0.278	0.000	0.000	0.000	0.000
15	A	51	ASN	0	-0.042	-0.050	31.758	0.449	0.449	0.000	0.000	0.000	0.000
16	A	52	LEU	0	-0.032	-0.012	30.597	-0.233	-0.233	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.765	-0.858	34.347	-8.381	-8.381	0.000	0.000	0.000	0.000
18	A	54	GLU	-1	-0.886	-0.942	36.085	-7.936	-7.936	0.000	0.000	0.000	0.000
19	A	55	PHE	0	0.015	0.005	32.528	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	56	LEU	0	-0.010	-0.022	30.860	-0.336	-0.336	0.000	0.000	0.000	0.000
21	A	57	THR	0	-0.055	-0.034	31.303	-0.393	-0.393	0.000	0.000	0.000	0.000
22	A	58	TYR	0	0.006	-0.005	31.510	-0.333	-0.333	0.000	0.000	0.000	0.000
23	A	59	MET	0	-0.011	0.012	27.106	-0.309	-0.309	0.000	0.000	0.000	0.000
24	A	60	GLN	0	0.010	-0.010	26.758	-0.820	-0.820	0.000	0.000	0.000	0.000
25	A	61	ASP	-1	-0.931	-0.972	26.584	-10.374	-10.374	0.000	0.000	0.000	0.000
26	A	62	ALA	0	-0.056	-0.011	26.856	-0.354	-0.354	0.000	0.000	0.000	0.000
27	A	63	MET	0	-0.029	0.003	22.918	-0.664	-0.664	0.000	0.000	0.000	0.000
28	A	64	LYS	1	0.908	0.955	22.175	10.266	10.266	0.000	0.000	0.000	0.000
29	A	65	GLU	-1	-0.925	-0.959	22.789	-11.394	-11.394	0.000	0.000	0.000	0.000
30	A	66	GLU	-1	-0.821	-0.869	19.082	-15.513	-15.513	0.000	0.000	0.000	0.000
31	A	67	ALA	0	0.022	0.000	18.246	-0.820	-0.820	0.000	0.000	0.000	0.000
32	A	68	ALA	0	-0.043	-0.017	17.668	-0.795	-0.795	0.000	0.000	0.000	0.000
33	A	69	ASN	0	-0.104	-0.052	17.508	0.087	0.087	0.000	0.000	0.000	0.000
34	A	70	TYR	0	-0.055	-0.035	12.841	-1.067	-1.067	0.000	0.000	0.000	0.000
35	A	71	PRO	0	-0.020	-0.008	13.020	0.074	0.074	0.000	0.000	0.000	0.000
36	A	72	ASP	-1	-0.916	-0.959	8.581	-26.829	-26.829	0.000	0.000	0.000	0.000
37	A	73	PHE	0	0.008	-0.007	9.497	-1.545	-1.545	0.000	0.000	0.000	0.000
38	A	74	GLU	-1	-0.926	-0.943	12.423	-16.679	-16.679	0.000	0.000	0.000	0.000
39	A	75	PHE	0	0.034	0.002	15.199	-0.242	-0.242	0.000	0.000	0.000	0.000
40	A	76	ILE	0	-0.074	-0.036	17.987	0.778	0.778	0.000	0.000	0.000	0.000
41	A	77	PHE	0	0.005	-0.003	20.563	0.196	0.196	0.000	0.000	0.000	0.000
42	A	78	SER	0	-0.070	-0.028	23.601	0.426	0.426	0.000	0.000	0.000	0.000
43	A	79	ASP	-1	-0.814	-0.915	26.187	-9.388	-9.388	0.000	0.000	0.000	0.000
44	A	80	ALA	0	0.013	0.028	29.721	0.081	0.081	0.000	0.000	0.000	0.000
45	A	81	GLN	0	-0.048	-0.018	31.510	0.235	0.235	0.000	0.000	0.000	0.000
46	A	82	ASN	0	-0.028	-0.014	34.720	0.149	0.149	0.000	0.000	0.000	0.000
47	A	83	ASP	-1	-0.861	-0.924	35.153	-8.177	-8.177	0.000	0.000	0.000	0.000
48	A	84	SER	0	0.047	0.015	33.057	-0.249	-0.249	0.000	0.000	0.000	0.000
49	A	85	THR	0	-0.036	-0.024	32.315	-0.255	-0.255	0.000	0.000	0.000	0.000
50	A	86	GLN	0	-0.125	-0.062	31.231	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	87	GLN	0	0.015	-0.002	28.066	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	88	MET	0	-0.015	-0.001	27.662	-0.326	-0.326	0.000	0.000	0.000	0.000
53	A	89	ALA	0	0.035	0.022	27.379	-0.379	-0.379	0.000	0.000	0.000	0.000
54	A	90	GLN	0	-0.072	-0.044	25.380	-0.493	-0.493	0.000	0.000	0.000	0.000
55	A	91	VAL	0	0.046	0.029	22.975	-0.574	-0.574	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.889	-0.952	22.650	-10.927	-10.927	0.000	0.000	0.000	0.000
57	A	93	ASN	0	-0.069	-0.020	22.842	-0.650	-0.650	0.000	0.000	0.000	0.000
58	A	94	PHE	0	0.018	0.003	19.185	-0.594	-0.594	0.000	0.000	0.000	0.000
59	A	95	ILE	0	0.085	0.046	18.267	-0.833	-0.833	0.000	0.000	0.000	0.000
60	A	96	SER	0	-0.151	-0.080	18.836	-0.388	-0.388	0.000	0.000	0.000	0.000
61	A	97	ARG	1	0.827	0.896	16.897	13.806	13.806	0.000	0.000	0.000	0.000
62	A	98	ASN	0	-0.077	-0.026	12.384	-0.290	-0.290	0.000	0.000	0.000	0.000
63	A	99	VAL	0	-0.035	-0.015	13.153	-1.054	-1.054	0.000	0.000	0.000	0.000
64	A	100	ASP	-1	-0.801	-0.893	8.458	-27.209	-27.209	0.000	0.000	0.000	0.000
65	A	101	ALA	0	0.011	0.008	11.619	-0.301	-0.301	0.000	0.000	0.000	0.000
66	A	102	ILE	0	-0.036	-0.023	14.758	0.505	0.505	0.000	0.000	0.000	0.000
67	A	103	ILE	0	0.010	0.016	18.542	0.028	0.028	0.000	0.000	0.000	0.000
68	A	104	VAL	0	-0.009	-0.014	21.259	0.312	0.312	0.000	0.000	0.000	0.000
69	A	105	ASN	0	0.057	0.048	24.846	0.223	0.223	0.000	0.000	0.000	0.000
70	A	106	PRO	0	-0.001	0.007	28.117	0.176	0.176	0.000	0.000	0.000	0.000
71	A	107	VAL	0	-0.021	-0.015	30.425	0.237	0.237	0.000	0.000	0.000	0.000
72	A	108	ASP	-1	-0.807	-0.876	33.581	-8.427	-8.427	0.000	0.000	0.000	0.000
73	A	109	THR	0	0.021	-0.006	33.628	-0.241	-0.241	0.000	0.000	0.000	0.000
74	A	110	THR	0	-0.065	-0.021	34.626	0.013	0.013	0.000	0.000	0.000	0.000
75	A	111	SER	0	-0.025	-0.054	32.435	-0.282	-0.282	0.000	0.000	0.000	0.000
76	A	112	ALA	0	0.011	0.010	29.638	-0.328	-0.328	0.000	0.000	0.000	0.000
77	A	113	VAL	0	0.008	0.015	28.773	-0.390	-0.390	0.000	0.000	0.000	0.000
78	A	114	ASP	-1	-0.933	-0.970	29.125	-9.631	-9.631	0.000	0.000	0.000	0.000
79	A	115	ILE	0	-0.040	-0.028	25.295	-0.382	-0.382	0.000	0.000	0.000	0.000
80	A	116	VAL	0	0.030	0.016	24.444	-0.505	-0.505	0.000	0.000	0.000	0.000
81	A	117	ASN	0	-0.042	-0.017	24.281	-0.573	-0.573	0.000	0.000	0.000	0.000
82	A	118	MET	0	0.004	0.004	24.669	-0.320	-0.320	0.000	0.000	0.000	0.000
83	A	119	VAL	0	-0.028	-0.017	19.573	-0.366	-0.366	0.000	0.000	0.000	0.000
84	A	120	ASN	0	-0.009	-0.009	20.013	-1.185	-1.185	0.000	0.000	0.000	0.000
85	A	121	ASP	-1	-0.986	-0.989	20.446	-12.365	-12.365	0.000	0.000	0.000	0.000
86	A	122	ALA	0	-0.111	-0.057	19.348	-0.201	-0.201	0.000	0.000	0.000	0.000
87	A	123	GLY	0	-0.054	-0.024	16.773	-0.769	-0.769	0.000	0.000	0.000	0.000
88	A	124	ILE	0	-0.059	-0.018	14.989	-1.141	-1.141	0.000	0.000	0.000	0.000
89	A	125	PRO	0	0.011	0.007	13.211	0.908	0.908	0.000	0.000	0.000	0.000
90	A	126	ILE	0	-0.001	-0.004	16.464	0.168	0.168	0.000	0.000	0.000	0.000
91	A	127	ILE	0	0.002	0.002	17.526	0.146	0.146	0.000	0.000	0.000	0.000
92	A	128	ILE	0	-0.005	-0.003	21.136	0.315	0.315	0.000	0.000	0.000	0.000
93	A	129	ALA	0	0.040	0.013	24.723	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	130	ASN	0	-0.007	-0.022	26.508	0.457	0.457	0.000	0.000	0.000	0.000
95	A	131	ARG	1	0.882	0.964	30.070	9.144	9.144	0.000	0.000	0.000	0.000
96	A	132	THR	0	0.040	0.011	30.335	-0.379	-0.379	0.000	0.000	0.000	0.000
97	A	133	PHE	0	-0.012	-0.026	27.815	0.292	0.292	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.907	-0.947	32.496	-8.609	-8.609	0.000	0.000	0.000	0.000
99	A	135	GLY	0	0.031	0.005	31.080	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	136	VAL	0	-0.039	-0.014	27.524	-0.382	-0.382	0.000	0.000	0.000	0.000
101	A	137	ASP	-1	-0.935	-0.967	26.601	-10.756	-10.756	0.000	0.000	0.000	0.000
102	A	138	GLN	0	-0.062	-0.027	25.575	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	139	ALA	0	-0.025	0.000	23.090	-0.410	-0.410	0.000	0.000	0.000	0.000
104	A	140	THR	0	-0.028	-0.019	16.577	-0.242	-0.242	0.000	0.000	0.000	0.000
105	A	141	ALA	0	0.034	0.022	20.038	-0.333	-0.333	0.000	0.000	0.000	0.000
106	A	142	PHE	0	-0.019	-0.007	21.994	0.158	0.158	0.000	0.000	0.000	0.000
107	A	143	VAL	0	-0.003	0.001	22.410	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	144	GLY	0	0.010	-0.005	25.589	0.203	0.203	0.000	0.000	0.000	0.000
109	A	145	SER	0	0.000	-0.005	29.312	-0.137	-0.137	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.904	-0.950	32.665	-8.805	-8.805	0.000	0.000	0.000	0.000
111	A	147	SER	0	-0.021	-0.043	35.302	0.223	0.223	0.000	0.000	0.000	0.000
112	A	148	ILE	0	0.040	0.030	37.865	0.198	0.198	0.000	0.000	0.000	0.000
113	A	149	GLN	0	0.007	0.008	37.057	0.055	0.055	0.000	0.000	0.000	0.000
114	A	150	SER	0	-0.020	-0.024	39.370	0.158	0.158	0.000	0.000	0.000	0.000
115	A	151	GLY	0	0.064	0.024	41.177	0.158	0.158	0.000	0.000	0.000	0.000
116	A	152	LEU	0	-0.049	-0.011	42.851	0.179	0.179	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.004	-0.005	41.022	0.152	0.152	0.000	0.000	0.000	0.000
118	A	154	GLN	0	0.016	0.000	45.008	0.128	0.128	0.000	0.000	0.000	0.000
119	A	155	MET	0	-0.025	0.003	46.658	0.144	0.144	0.000	0.000	0.000	0.000
120	A	156	GLU	-1	-0.956	-0.984	46.836	-6.608	-6.608	0.000	0.000	0.000	0.000
121	A	157	GLU	-1	-0.877	-0.927	48.966	-6.123	-6.123	0.000	0.000	0.000	0.000
122	A	158	VAL	0	0.044	0.012	50.949	0.133	0.133	0.000	0.000	0.000	0.000
123	A	159	ALA	0	-0.004	0.008	52.982	0.140	0.140	0.000	0.000	0.000	0.000
124	A	160	LYS	1	0.820	0.903	49.717	6.445	6.445	0.000	0.000	0.000	0.000
125	A	161	LEU	0	-0.014	0.000	53.216	0.127	0.127	0.000	0.000	0.000	0.000
126	A	162	LEU	0	0.006	0.007	56.848	0.102	0.102	0.000	0.000	0.000	0.000
127	A	163	ASN	0	-0.113	-0.052	58.888	0.111	0.111	0.000	0.000	0.000	0.000
128	A	164	ASN	0	-0.084	-0.054	57.145	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	165	GLU	-1	-0.989	-0.998	59.360	-4.858	-4.858	0.000	0.000	0.000	0.000
130	A	166	GLY	0	0.040	0.017	60.935	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	167	ASN	0	-0.092	-0.052	60.039	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	168	ILE	0	0.013	-0.005	53.836	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	169	ALA	0	-0.009	-0.011	55.677	0.042	0.042	0.000	0.000	0.000	0.000
134	A	170	ILE	0	0.021	0.010	49.607	-0.070	-0.070	0.000	0.000	0.000	0.000
135	A	171	MET	0	-0.061	-0.030	49.297	0.009	0.009	0.000	0.000	0.000	0.000
136	A	172	ASP	-1	-0.771	-0.841	46.717	-6.731	-6.731	0.000	0.000	0.000	0.000
137	A	173	GLY	0	0.051	0.004	43.038	0.047	0.047	0.000	0.000	0.000	0.000
138	A	174	GLU	-1	-0.930	-0.963	39.312	-7.758	-7.758	0.000	0.000	0.000	0.000
139	A	175	LEU	0	-0.040	-0.028	41.778	-0.081	-0.081	0.000	0.000	0.000	0.000
140	A	176	GLY	0	-0.015	-0.002	41.507	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	177	HIS	0	-0.002	-0.001	37.619	-0.306	-0.306	0.000	0.000	0.000	0.000
142	A	178	GLU	-1	-0.779	-0.874	35.920	-8.402	-8.402	0.000	0.000	0.000	0.000
143	A	179	ALA	0	0.072	0.030	36.823	0.174	0.174	0.000	0.000	0.000	0.000
144	A	180	GLN	0	-0.055	-0.041	38.673	0.070	0.070	0.000	0.000	0.000	0.000
145	A	181	ILE	0	-0.037	-0.016	40.558	0.168	0.168	0.000	0.000	0.000	0.000
146	A	182	MET	0	0.025	0.003	39.084	0.272	0.272	0.000	0.000	0.000	0.000
147	A	183	ARG	1	0.792	0.898	37.412	8.101	8.101	0.000	0.000	0.000	0.000
148	A	184	THR	0	0.017	-0.012	43.121	0.146	0.146	0.000	0.000	0.000	0.000
149	A	185	GLU	-1	-0.906	-0.929	44.343	-6.586	-6.586	0.000	0.000	0.000	0.000
150	A	186	GLY	0	-0.006	-0.005	44.772	0.110	0.110	0.000	0.000	0.000	0.000
151	A	187	ASN	0	-0.046	-0.048	45.751	0.122	0.122	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.917	0.947	48.763	6.313	6.313	0.000	0.000	0.000	0.000
153	A	189	GLN	0	-0.037	-0.029	45.459	0.075	0.075	0.000	0.000	0.000	0.000
154	A	190	ILE	0	-0.028	-0.011	48.344	0.107	0.107	0.000	0.000	0.000	0.000
155	A	191	ILE	0	-0.023	-0.019	51.470	0.119	0.119	0.000	0.000	0.000	0.000
156	A	192	GLU	-1	-0.936	-0.976	53.152	-5.914	-5.914	0.000	0.000	0.000	0.000
157	A	193	GLU	-1	-1.010	-0.984	52.590	-5.861	-5.861	0.000	0.000	0.000	0.000
158	A	194	HIS	1	0.763	0.871	54.470	5.815	5.815	0.000	0.000	0.000	0.000
159	A	195	ASP	-1	-0.876	-0.937	58.561	-5.140	-5.140	0.000	0.000	0.000	0.000
160	A	196	GLY	0	-0.031	-0.004	61.647	0.065	0.065	0.000	0.000	0.000	0.000
161	A	197	LEU	0	-0.043	-0.001	55.860	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	198	GLU	-1	-0.924	-0.958	59.170	-5.114	-5.114	0.000	0.000	0.000	0.000
163	A	199	VAL	0	-0.033	-0.013	54.301	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	200	VAL	0	-0.011	0.007	57.383	0.041	0.041	0.000	0.000	0.000	0.000
165	A	201	LEU	0	-0.062	-0.031	57.238	0.046	0.046	0.000	0.000	0.000	0.000
166	A	202	GLN	0	0.019	0.002	49.948	0.012	0.012	0.000	0.000	0.000	0.000
167	A	203	GLY	0	-0.047	-0.020	52.168	0.097	0.097	0.000	0.000	0.000	0.000
168	A	204	THR	0	-0.087	-0.041	46.419	-0.055	-0.055	0.000	0.000	0.000	0.000
169	A	205	ALA	0	0.042	0.013	48.156	0.114	0.114	0.000	0.000	0.000	0.000
170	A	206	LYS	1	0.888	0.931	44.576	6.541	6.541	0.000	0.000	0.000	0.000
171	A	207	PHE	0	0.071	0.027	39.582	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	208	ASP	-1	-0.756	-0.849	43.111	-6.837	-6.837	0.000	0.000	0.000	0.000
173	A	209	ARG	1	0.857	0.898	44.520	7.021	7.021	0.000	0.000	0.000	0.000
174	A	210	SER	0	-0.105	-0.069	47.741	0.193	0.193	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.833	-0.903	48.343	-5.996	-5.996	0.000	0.000	0.000	0.000
176	A	212	GLY	0	0.056	0.022	49.269	0.100	0.100	0.000	0.000	0.000	0.000
177	A	213	MET	0	-0.057	-0.001	50.677	0.102	0.102	0.000	0.000	0.000	0.000
178	A	214	ARG	1	0.807	0.871	52.356	6.006	6.006	0.000	0.000	0.000	0.000
179	A	215	LEU	0	-0.049	-0.022	51.873	0.127	0.127	0.000	0.000	0.000	0.000
180	A	216	MET	0	0.049	0.043	54.764	0.077	0.077	0.000	0.000	0.000	0.000
181	A	217	GLU	-1	-0.904	-0.962	56.523	-5.364	-5.364	0.000	0.000	0.000	0.000
182	A	218	ASN	0	-0.109	-0.063	57.192	0.198	0.198	0.000	0.000	0.000	0.000
183	A	219	TRP	0	0.032	0.003	53.204	0.100	0.100	0.000	0.000	0.000	0.000
184	A	220	LEU	0	0.010	0.035	59.899	0.114	0.114	0.000	0.000	0.000	0.000
185	A	221	ASN	0	-0.079	-0.048	62.448	0.152	0.152	0.000	0.000	0.000	0.000
186	A	222	SER	0	-0.092	-0.049	62.657	0.086	0.086	0.000	0.000	0.000	0.000
187	A	223	GLY	0	-0.064	-0.031	64.692	0.060	0.060	0.000	0.000	0.000	0.000
188	A	224	THR	0	-0.043	-0.028	62.145	0.065	0.065	0.000	0.000	0.000	0.000
189	A	225	GLU	-1	-0.962	-0.971	63.999	-4.721	-4.721	0.000	0.000	0.000	0.000
190	A	226	ILE	0	-0.021	-0.027	58.146	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	227	ASP	-1	-0.807	-0.880	60.412	-5.073	-5.073	0.000	0.000	0.000	0.000
192	A	228	ALA	0	0.009	0.000	55.016	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	229	VAL	0	-0.038	-0.020	52.262	0.004	0.004	0.000	0.000	0.000	0.000
194	A	230	VAL	0	0.024	0.009	49.041	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	231	ALA	0	-0.006	0.008	47.619	0.008	0.008	0.000	0.000	0.000	0.000
196	A	232	ASN	0	0.038	0.004	43.063	-0.160	-0.160	0.000	0.000	0.000	0.000
197	A	233	ASN	0	0.064	0.010	41.132	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	234	ASP	-1	-0.677	-0.805	42.276	-7.155	-7.155	0.000	0.000	0.000	0.000
199	A	235	GLU	-1	-0.801	-0.851	42.448	-6.958	-6.958	0.000	0.000	0.000	0.000
200	A	236	MET	0	-0.069	0.006	44.848	0.192	0.192	0.000	0.000	0.000	0.000
201	A	237	ALA	0	0.050	0.026	47.337	0.169	0.169	0.000	0.000	0.000	0.000
202	A	238	LEU	0	0.011	-0.001	45.664	0.163	0.163	0.000	0.000	0.000	0.000
203	A	239	GLY	0	0.003	-0.007	49.356	0.121	0.121	0.000	0.000	0.000	0.000
204	A	240	ALA	0	-0.019	-0.028	51.217	0.150	0.150	0.000	0.000	0.000	0.000
205	A	241	ILE	0	0.048	0.027	50.779	0.133	0.133	0.000	0.000	0.000	0.000
206	A	242	LEU	0	-0.012	0.005	51.588	0.124	0.124	0.000	0.000	0.000	0.000
207	A	243	ALA	0	-0.026	-0.017	55.339	0.124	0.124	0.000	0.000	0.000	0.000
208	A	244	LEU	0	0.015	0.002	56.204	0.131	0.131	0.000	0.000	0.000	0.000
209	A	245	GLU	-1	-0.854	-0.932	56.019	-5.564	-5.564	0.000	0.000	0.000	0.000
210	A	246	ALA	0	-0.079	-0.031	59.513	0.119	0.119	0.000	0.000	0.000	0.000
211	A	247	VAL	0	-0.102	-0.057	61.396	0.116	0.116	0.000	0.000	0.000	0.000
212	A	248	GLY	0	-0.062	-0.029	63.123	0.085	0.085	0.000	0.000	0.000	0.000
213	A	249	LYS	1	0.918	0.955	62.596	4.942	4.942	0.000	0.000	0.000	0.000
214	A	250	LEU	0	0.017	0.014	55.885	-0.036	-0.036	0.000	0.000	0.000	0.000
215	A	251	ASP	-1	-0.924	-0.966	59.544	-5.202	-5.202	0.000	0.000	0.000	0.000
216	A	252	ASP	-1	-1.005	-0.996	61.739	-4.861	-4.861	0.000	0.000	0.000	0.000
217	A	253	VAL	0	-0.085	-0.035	57.409	0.006	0.006	0.000	0.000	0.000	0.000
218	A	254	ILE	0	0.027	0.030	54.152	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	255	VAL	0	-0.030	-0.024	51.074	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	256	ALA	0	0.007	0.004	48.865	-0.062	-0.062	0.000	0.000	0.000	0.000
221	A	257	GLY	0	-0.001	-0.005	45.975	0.016	0.016	0.000	0.000	0.000	0.000
222	A	258	ILE	0	-0.074	-0.048	40.027	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	259	ASP	-1	-0.794	-0.908	38.203	-8.131	-8.131	0.000	0.000	0.000	0.000
224	A	260	ALA	0	0.002	0.015	38.404	-0.188	-0.188	0.000	0.000	0.000	0.000
225	A	261	THR	0	0.014	0.000	38.815	-0.099	-0.099	0.000	0.000	0.000	0.000
226	A	262	PRO	0	0.021	0.006	38.685	0.203	0.203	0.000	0.000	0.000	0.000
227	A	263	ALA	0	0.029	0.017	41.677	0.164	0.164	0.000	0.000	0.000	0.000
228	A	264	ALA	0	0.010	0.014	43.663	0.201	0.201	0.000	0.000	0.000	0.000
229	A	265	LEU	0	-0.007	0.000	40.875	0.158	0.158	0.000	0.000	0.000	0.000
230	A	266	GLU	-1	-0.976	-0.988	45.248	-6.441	-6.441	0.000	0.000	0.000	0.000
231	A	267	ALA	0	0.025	0.006	47.628	0.147	0.147	0.000	0.000	0.000	0.000
232	A	268	MET	0	-0.055	0.006	47.419	0.100	0.100	0.000	0.000	0.000	0.000
233	A	269	LYS	1	0.776	0.869	46.961	6.753	6.753	0.000	0.000	0.000	0.000
234	A	270	GLU	-1	-0.977	-0.990	50.913	-5.869	-5.869	0.000	0.000	0.000	0.000
235	A	271	GLY	0	-0.051	-0.022	53.138	0.130	0.130	0.000	0.000	0.000	0.000
236	A	272	LYS	1	0.793	0.899	52.926	5.905	5.905	0.000	0.000	0.000	0.000
237	A	273	LEU	0	-0.016	-0.007	46.935	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	274	ASP	-1	-0.834	-0.907	50.971	-5.874	-5.874	0.000	0.000	0.000	0.000
239	A	275	VAL	0	-0.013	-0.023	47.042	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	276	THR	0	-0.044	-0.045	43.579	-0.068	-0.068	0.000	0.000	0.000	0.000
241	A	277	VAL	0	0.013	0.003	40.189	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	278	PHE	0	0.043	0.017	34.101	-0.117	-0.117	0.000	0.000	0.000	0.000
243	A	279	GLN	0	0.040	0.020	33.576	-0.278	-0.278	0.000	0.000	0.000	0.000
244	A	280	ASP	-1	-0.808	-0.898	30.439	-10.165	-10.165	0.000	0.000	0.000	0.000
245	A	281	ALA	0	0.039	0.023	30.429	-0.377	-0.377	0.000	0.000	0.000	0.000
246	A	282	LYS	1	0.917	0.942	27.484	10.508	10.508	0.000	0.000	0.000	0.000
247	A	283	GLY	0	0.025	0.009	26.656	-0.521	-0.521	0.000	0.000	0.000	0.000
248	A	284	GLN	0	0.013	-0.003	25.603	-0.601	-0.601	0.000	0.000	0.000	0.000
249	A	285	GLY	0	0.039	0.024	25.149	-0.434	-0.434	0.000	0.000	0.000	0.000
250	A	286	ALA	0	-0.005	-0.015	22.501	-0.616	-0.616	0.000	0.000	0.000	0.000
251	A	287	THR	0	-0.038	-0.048	20.915	-0.856	-0.856	0.000	0.000	0.000	0.000
252	A	288	SER	0	0.007	-0.007	20.372	-0.587	-0.587	0.000	0.000	0.000	0.000
253	A	289	VAL	0	-0.034	-0.011	17.627	-0.664	-0.664	0.000	0.000	0.000	0.000
254	A	290	LYS	1	0.814	0.907	16.397	14.039	14.039	0.000	0.000	0.000	0.000
255	A	291	VAL	0	0.079	0.038	15.374	-1.242	-1.242	0.000	0.000	0.000	0.000
256	A	292	ALA	0	0.014	0.006	15.599	-0.857	-0.857	0.000	0.000	0.000	0.000
257	A	293	VAL	0	-0.028	-0.015	11.300	-1.229	-1.229	0.000	0.000	0.000	0.000
258	A	294	GLN	0	-0.069	-0.038	10.857	-1.071	-1.071	0.000	0.000	0.000	0.000
259	A	295	ALA	0	0.033	0.025	10.807	-2.048	-2.048	0.000	0.000	0.000	0.000
260	A	296	ALA	0	-0.025	-0.002	10.244	-1.370	-1.370	0.000	0.000	0.000	0.000
261	A	297	ASN	0	-0.061	-0.046	6.769	-4.569	-4.569	0.000	0.000	0.000	0.000
262	A	298	GLY	0	-0.084	-0.035	6.601	-4.893	-4.893	0.000	0.000	0.000	0.000
263	A	299	GLU	-1	-0.983	-0.985	8.444	-25.106	-25.106	0.000	0.000	0.000	0.000
264	A	300	ASP	-1	-0.946	-0.973	11.245	-18.841	-18.841	0.000	0.000	0.000	0.000
265	A	301	VAL	0	-0.073	-0.037	14.608	-0.134	-0.134	0.000	0.000	0.000	0.000
266	A	302	GLU	-1	-0.974	-0.985	17.390	-13.448	-13.448	0.000	0.000	0.000	0.000
267	A	303	ASP	-1	-0.853	-0.920	21.225	-12.416	-12.416	0.000	0.000	0.000	0.000
268	A	304	ALA	0	-0.055	-0.032	23.439	0.053	0.053	0.000	0.000	0.000	0.000
269	A	305	MET	0	-0.015	-0.001	25.332	0.163	0.163	0.000	0.000	0.000	0.000
270	A	306	ILE	0	-0.020	-0.008	26.885	0.085	0.085	0.000	0.000	0.000	0.000
271	A	307	PRO	0	-0.048	-0.020	30.477	0.191	0.191	0.000	0.000	0.000	0.000
272	A	308	TYR	0	0.032	0.040	34.291	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	309	GLU	-1	-0.885	-0.920	35.797	-8.476	-8.476	0.000	0.000	0.000	0.000
274	A	310	LEU	0	-0.028	-0.015	39.393	0.040	0.040	0.000	0.000	0.000	0.000
275	A	311	VAL	0	-0.015	0.001	41.934	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	312	THR	0	0.071	0.023	44.712	0.083	0.083	0.000	0.000	0.000	0.000
277	A	313	PRO	0	0.038	-0.007	48.072	-0.074	-0.074	0.000	0.000	0.000	0.000
278	A	314	GLU	-1	-1.026	-0.998	50.055	-5.983	-5.983	0.000	0.000	0.000	0.000
279	A	315	ASN	0	-0.020	-0.019	44.141	0.055	0.055	0.000	0.000	0.000	0.000
280	A	316	VAL	0	0.062	0.044	44.577	-0.196	-0.196	0.000	0.000	0.000	0.000
281	A	317	GLU	-1	-0.896	-0.959	43.995	-6.763	-6.763	0.000	0.000	0.000	0.000
282	A	318	GLU	-1	-1.051	-1.025	40.022	-7.862	-7.862	0.000	0.000	0.000	0.000
283	A	319	TYR	0	-0.040	-0.063	38.537	-0.186	-0.186	0.000	0.000	0.000	0.000
284	A	320	GLU	-1	-0.818	-0.896	39.459	-7.019	-7.019	0.000	0.000	0.000	0.000
285	A	321	ALA	0	-0.086	-0.038	39.028	-0.134	-0.134	0.000	0.000	0.000	0.000
286	A	322	LYS	1	0.789	0.910	35.202	8.362	8.362	0.000	0.000	0.000	0.000
287	A	323	TYR	-1	-1.002	-0.995	34.824	-8.870	-8.870	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:THR)