FMO DATABASE

FMODB ID: KVQG3

Calculation Name: 2WOO-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2WOO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P7F8

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4599723.129878
FMO2-HF: Nuclear repulsion	4473461.935352
FMO2-HF: Total energy	-126261.194527
FMO2-MP2: Total energy	-126617.977363

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-200.338	-194.222	0.4	-2.535	-3.981	-0.016

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.927

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	9	THR	0	-0.022	-0.016	3.771	8.860	11.465	-0.016	-1.218	-1.371	-0.005
4	A	10	LEU	0	0.039	0.007	4.956	-5.057	-5.045	-0.001	-0.011	0.000	0.000
285	A	291	ASP	-1	-0.945	-0.968	4.714	-38.515	-38.438	-0.001	-0.004	-0.071	0.000
287	A	293	HIS	0	-0.094	-0.047	2.753	-18.234	-15.195	0.415	-1.261	-2.193	-0.011
288	A	294	VAL	0	0.032	0.019	3.697	9.632	10.015	0.003	-0.041	-0.346	0.000
5	A	11	GLU	-1	-0.855	-0.932	5.753	-28.921	-28.921	0.000	0.000	0.000	0.000
6	A	12	ASN	0	0.020	0.003	5.566	6.062	6.062	0.000	0.000	0.000	0.000
7	A	13	LEU	0	-0.011	-0.007	7.653	2.533	2.533	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.061	-0.030	10.460	2.265	2.265	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.967	-0.974	8.522	-27.387	-27.387	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.008	0.009	11.227	0.229	0.229	0.000	0.000	0.000	0.000
11	A	17	THR	0	-0.042	-0.044	13.028	0.710	0.710	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.044	-0.028	16.455	0.610	0.610	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.022	0.000	13.289	0.777	0.777	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.905	0.971	17.531	12.807	12.807	0.000	0.000	0.000	0.000
15	A	21	TRP	0	-0.032	-0.025	20.020	0.553	0.553	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.041	0.021	14.692	-0.638	-0.638	0.000	0.000	0.000	0.000
17	A	23	PHE	0	-0.008	-0.003	17.232	0.862	0.862	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.044	0.030	16.179	-1.299	-1.299	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.018	0.011	16.978	1.314	1.314	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.070	0.034	17.262	-1.252	-1.252	0.000	0.000	0.000	0.000
21	A	27	LYS	1	0.816	0.924	19.545	13.732	13.732	0.000	0.000	0.000	0.000
22	A	28	GLY	0	0.016	-0.017	22.219	-0.309	-0.309	0.000	0.000	0.000	0.000
23	A	29	GLY	0	-0.006	0.004	24.189	0.186	0.186	0.000	0.000	0.000	0.000
24	A	30	VAL	0	-0.040	-0.013	18.586	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.078	0.034	18.547	-0.903	-0.903	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.785	0.902	18.938	12.941	12.941	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.082	0.044	19.654	-0.521	-0.521	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.039	0.026	19.974	0.155	0.155	0.000	0.000	0.000	0.000
29	A	35	THR	0	0.008	0.018	14.751	-0.622	-0.622	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.002	-0.033	17.201	-0.843	-0.843	0.000	0.000	0.000	0.000
31	A	37	CYS	0	-0.052	-0.023	19.195	0.259	0.259	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.033	-0.020	16.670	0.184	0.184	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.023	0.013	13.194	-0.307	-0.307	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.031	0.015	16.028	0.003	0.003	0.000	0.000	0.000	0.000
35	A	41	ILE	0	-0.001	0.002	19.254	0.442	0.442	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.017	-0.005	14.399	0.467	0.467	0.000	0.000	0.000	0.000
37	A	43	MET	0	0.023	0.011	15.325	-0.188	-0.188	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.089	-0.055	17.197	0.648	0.648	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.901	0.960	17.510	16.608	16.608	0.000	0.000	0.000	0.000
40	A	46	VAL	0	-0.022	-0.003	15.098	0.202	0.202	0.000	0.000	0.000	0.000
41	A	47	ARG	1	0.816	0.912	16.994	15.741	15.741	0.000	0.000	0.000	0.000
42	A	48	SER	0	-0.033	-0.033	20.777	0.530	0.530	0.000	0.000	0.000	0.000
43	A	49	SER	0	-0.006	-0.012	24.326	0.401	0.401	0.000	0.000	0.000	0.000
44	A	50	VAL	0	0.014	0.006	20.944	-0.329	-0.329	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.025	0.004	23.800	0.503	0.503	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.015	-0.006	21.573	-0.645	-0.645	0.000	0.000	0.000	0.000
47	A	53	ILE	0	0.021	0.004	24.389	0.608	0.608	0.000	0.000	0.000	0.000
48	A	54	SER	0	-0.032	-0.028	24.933	-0.347	-0.347	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.035	-0.022	26.341	0.429	0.429	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.822	-0.930	26.902	-11.285	-11.285	0.000	0.000	0.000	0.000
51	A	57	PRO	0	0.017	-0.001	28.954	0.122	0.122	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.052	-0.014	30.601	0.322	0.322	0.000	0.000	0.000	0.000
53	A	59	HIS	0	-0.089	-0.046	31.691	0.264	0.264	0.000	0.000	0.000	0.000
54	A	60	ASN	0	0.015	-0.015	25.408	0.343	0.343	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.038	0.010	24.898	-0.337	-0.337	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.060	-0.078	28.286	0.115	0.115	0.000	0.000	0.000	0.000
57	A	63	ASP	-1	-0.918	-0.942	31.103	-9.581	-9.581	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.003	0.003	26.099	0.036	0.036	0.000	0.000	0.000	0.000
59	A	65	PHE	0	0.015	-0.016	24.067	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	66	GLY	0	-0.060	-0.013	29.252	0.184	0.184	0.000	0.000	0.000	0.000
61	A	67	THR	0	-0.035	-0.025	31.942	0.381	0.381	0.000	0.000	0.000	0.000
62	A	68	LYS	1	0.927	0.979	33.416	8.749	8.749	0.000	0.000	0.000	0.000
63	A	69	PHE	0	-0.023	-0.009	29.953	0.109	0.109	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.024	0.000	33.886	0.264	0.264	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.881	0.925	33.867	7.708	7.708	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.814	-0.892	35.174	-8.370	-8.370	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.009	0.007	31.395	-0.135	-0.135	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.798	0.894	32.150	8.956	8.956	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.908	0.942	29.910	9.864	9.864	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.002	0.011	26.666	0.265	0.265	0.000	0.000	0.000	0.000
71	A	77	PRO	0	-0.004	-0.015	29.522	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	78	GLY	0	-0.016	-0.011	29.303	-0.235	-0.235	0.000	0.000	0.000	0.000
73	A	79	PHE	0	-0.047	-0.028	23.015	-0.409	-0.409	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.893	-0.931	27.273	-10.071	-10.071	0.000	0.000	0.000	0.000
75	A	81	ASN	0	0.026	-0.003	23.046	0.374	0.374	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.019	0.003	22.677	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	83	SER	0	-0.040	-0.020	25.690	0.671	0.671	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.007	0.000	26.584	-0.510	-0.510	0.000	0.000	0.000	0.000
79	A	85	MET	0	-0.014	0.000	28.432	0.461	0.461	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.755	-0.860	29.054	-10.688	-10.688	0.000	0.000	0.000	0.000
81	A	87	ILE	0	0.000	-0.001	30.657	0.399	0.399	0.000	0.000	0.000	0.000
82	A	88	ASP	-1	-0.822	-0.914	31.718	-9.312	-9.312	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.005	-0.016	31.654	0.242	0.242	0.000	0.000	0.000	0.000
84	A	90	ASN	0	0.001	-0.002	34.662	0.223	0.223	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.014	0.005	37.596	0.258	0.258	0.000	0.000	0.000	0.000
86	A	92	SER	0	0.058	0.019	36.516	0.097	0.097	0.000	0.000	0.000	0.000
87	A	93	ILE	0	0.017	0.012	36.765	0.161	0.161	0.000	0.000	0.000	0.000
88	A	94	GLN	0	-0.019	0.013	40.086	0.122	0.122	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.860	-0.923	40.207	-7.801	-7.801	0.000	0.000	0.000	0.000
90	A	96	MET	0	-0.037	-0.015	39.252	0.097	0.097	0.000	0.000	0.000	0.000
91	A	97	THR	0	-0.088	-0.064	42.992	0.174	0.174	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.942	-0.973	45.458	-6.463	-6.463	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.029	-0.004	43.194	0.133	0.133	0.000	0.000	0.000	0.000
94	A	100	ALA	0	-0.020	-0.019	47.998	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.790	-0.896	49.107	-6.636	-6.636	0.000	0.000	0.000	0.000
96	A	102	GLN	0	-0.082	-0.042	46.111	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	103	GLN	0	-0.036	-0.009	49.222	0.037	0.037	0.000	0.000	0.000	0.000
98	A	104	ASN	0	-0.060	-0.028	51.404	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	105	PRO	0	0.022	0.014	53.596	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.043	-0.031	55.071	0.075	0.075	0.000	0.000	0.000	0.000
101	A	107	ASN	0	0.003	-0.008	51.925	0.011	0.011	0.000	0.000	0.000	0.000
102	A	108	PRO	0	0.052	0.054	47.920	0.120	0.120	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.008	-0.016	50.143	0.041	0.041	0.000	0.000	0.000	0.000
104	A	110	SER	0	0.009	-0.010	46.712	-0.038	-0.038	0.000	0.000	0.000	0.000
105	A	111	GLY	0	0.017	0.011	47.380	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	112	MET	0	-0.056	-0.020	48.836	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	113	MET	0	0.039	0.031	41.605	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	114	GLN	0	0.028	0.013	44.583	-0.172	-0.172	0.000	0.000	0.000	0.000
109	A	115	ASP	0	-0.084	-0.060	46.517	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	116	LEU	0	0.020	0.017	41.841	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.039	0.026	41.909	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	118	PHE	0	-0.036	-0.011	42.005	-0.110	-0.110	0.000	0.000	0.000	0.000
113	A	119	THR	0	-0.126	-0.068	43.450	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	120	ILE	0	-0.033	-0.023	37.748	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.018	0.014	36.719	0.034	0.034	0.000	0.000	0.000	0.000
116	A	122	GLY	0	0.069	0.029	35.588	-0.238	-0.238	0.000	0.000	0.000	0.000
117	A	123	ILE	0	-0.023	-0.010	35.653	-0.204	-0.204	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.867	-0.939	37.772	-8.043	-8.043	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.785	-0.889	32.230	-9.989	-9.989	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.009	-0.005	32.917	-0.214	-0.214	0.000	0.000	0.000	0.000
121	A	127	LEU	0	0.007	-0.003	33.963	-0.099	-0.099	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.037	0.028	35.093	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	129	PHE	0	-0.015	-0.025	30.029	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.010	0.011	31.430	-0.217	-0.217	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.872	-0.939	33.359	-8.353	-8.353	0.000	0.000	0.000	0.000
126	A	132	ILE	0	0.031	0.007	30.195	0.016	0.016	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.010	-0.004	27.266	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.800	0.906	30.753	8.323	8.323	0.000	0.000	0.000	0.000
129	A	135	GLN	0	-0.054	-0.005	33.576	0.031	0.031	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.048	0.015	26.802	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.867	0.934	28.457	10.294	10.294	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.049	-0.027	30.716	0.084	0.084	0.000	0.000	0.000	0.000
133	A	139	MET	0	-0.051	-0.029	31.090	0.084	0.084	0.000	0.000	0.000	0.000
134	A	140	GLU	-1	-0.968	-0.967	29.559	-9.638	-9.638	0.000	0.000	0.000	0.000
135	A	141	PHE	0	-0.015	-0.013	25.420	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.825	-0.870	22.254	-13.766	-13.766	0.000	0.000	0.000	0.000
137	A	143	CYS	0	0.017	0.003	18.743	-0.822	-0.822	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.043	-0.018	21.325	0.422	0.422	0.000	0.000	0.000	0.000
139	A	145	ILE	0	-0.004	-0.001	18.128	-0.510	-0.510	0.000	0.000	0.000	0.000
140	A	146	PHE	0	0.005	-0.003	20.461	0.871	0.871	0.000	0.000	0.000	0.000
141	A	147	ASP	-1	-0.735	-0.824	20.829	-14.246	-14.246	0.000	0.000	0.000	0.000
142	A	148	THR	0	-0.018	-0.028	20.992	0.791	0.791	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.009	0.013	23.512	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	150	PRO	0	0.032	0.019	24.372	-0.356	-0.356	0.000	0.000	0.000	0.000
145	A	151	THR	0	-0.011	-0.011	25.453	-0.211	-0.211	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.010	0.012	27.900	0.095	0.095	0.000	0.000	0.000	0.000
147	A	153	HIS	0	0.033	0.010	26.971	-0.675	-0.675	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.032	-0.006	21.714	0.291	0.291	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.058	0.028	20.150	-0.174	-0.174	0.000	0.000	0.000	0.000
150	A	156	ARG	1	0.805	0.894	23.927	10.721	10.721	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.012	0.007	25.113	0.248	0.248	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.036	0.014	20.314	0.246	0.246	0.000	0.000	0.000	0.000
153	A	159	ASN	0	0.026	0.026	24.723	0.070	0.070	0.000	0.000	0.000	0.000
154	A	160	PHE	0	0.010	0.007	27.695	0.444	0.444	0.000	0.000	0.000	0.000
155	A	161	PRO	0	0.010	-0.002	27.812	0.424	0.424	0.000	0.000	0.000	0.000
156	A	162	THR	0	0.062	0.024	28.821	0.362	0.362	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.073	-0.026	31.561	0.356	0.356	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.025	0.003	33.990	0.361	0.361	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.921	-0.954	32.829	-9.170	-9.170	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.936	0.967	33.959	9.462	9.462	0.000	0.000	0.000	0.000
161	A	167	ALA	0	-0.009	0.005	37.709	0.277	0.277	0.000	0.000	0.000	0.000
162	A	168	LEU	0	0.025	-0.002	38.342	0.269	0.269	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.023	0.026	39.959	0.159	0.159	0.000	0.000	0.000	0.000
164	A	170	LYS	1	0.893	0.941	41.444	7.187	7.187	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.011	-0.017	43.420	0.215	0.215	0.000	0.000	0.000	0.000
166	A	172	GLY	0	-0.011	0.009	44.633	0.138	0.138	0.000	0.000	0.000	0.000
167	A	173	GLY	0	-0.012	0.000	45.973	0.110	0.110	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.084	-0.024	48.499	0.166	0.166	0.000	0.000	0.000	0.000
169	A	175	SER	0	-0.016	-0.019	50.768	0.028	0.028	0.000	0.000	0.000	0.000
170	A	176	SER	0	0.089	0.035	52.491	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.928	0.965	54.559	5.607	5.607	0.000	0.000	0.000	0.000
172	A	178	PHE	0	0.056	0.011	49.856	0.018	0.018	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.022	0.023	50.102	-0.115	-0.115	0.000	0.000	0.000	0.000
174	A	180	PRO	0	0.033	0.026	50.271	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	181	MET	0	0.069	0.044	44.995	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	182	ILE	0	-0.027	-0.007	45.674	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	183	ASN	0	-0.041	-0.076	45.408	-0.190	-0.190	0.000	0.000	0.000	0.000
178	A	184	GLN	0	0.021	0.029	45.914	-0.134	-0.134	0.000	0.000	0.000	0.000
179	A	185	MET	0	-0.028	-0.018	40.939	-0.119	-0.119	0.000	0.000	0.000	0.000
180	A	186	GLY	0	0.094	0.013	41.326	-0.178	-0.178	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.027	-0.002	41.562	-0.226	-0.226	0.000	0.000	0.000	0.000
182	A	188	ILE	0	0.060	0.027	40.082	-0.159	-0.159	0.000	0.000	0.000	0.000
183	A	189	MET	0	-0.017	-0.009	36.725	-0.178	-0.178	0.000	0.000	0.000	0.000
184	A	190	GLY	0	-0.009	-0.019	36.700	-0.279	-0.279	0.000	0.000	0.000	0.000
185	A	191	VAL	0	-0.045	-0.013	38.682	0.052	0.052	0.000	0.000	0.000	0.000
186	A	192	ASN	0	-0.088	-0.037	38.854	0.071	0.071	0.000	0.000	0.000	0.000
187	A	193	ALA	0	0.023	0.026	39.401	0.065	0.065	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.053	-0.025	41.456	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	195	GLU	-1	-0.810	-0.882	43.613	-6.832	-6.832	0.000	0.000	0.000	0.000
190	A	196	GLN	0	-0.016	-0.032	47.077	0.019	0.019	0.000	0.000	0.000	0.000
191	A	197	ASP	-1	-0.870	-0.930	49.956	-6.030	-6.030	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.045	0.011	49.086	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.002	0.000	46.474	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	200	GLY	0	0.031	0.026	46.009	-0.128	-0.128	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.888	0.955	44.273	6.599	6.599	0.000	0.000	0.000	0.000
196	A	202	MET	0	-0.073	-0.016	43.156	-0.149	-0.149	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.888	-0.923	40.733	-7.870	-7.870	0.000	0.000	0.000	0.000
198	A	204	SER	0	-0.031	-0.041	40.012	-0.264	-0.264	0.000	0.000	0.000	0.000
199	A	205	MET	0	0.006	0.021	38.645	-0.270	-0.270	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.856	0.912	36.877	7.402	7.402	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.006	0.007	35.325	-0.304	-0.304	0.000	0.000	0.000	0.000
202	A	208	ASN	0	-0.029	-0.013	34.174	-0.410	-0.410	0.000	0.000	0.000	0.000
203	A	209	ILE	0	0.049	0.020	32.350	-0.338	-0.338	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.015	-0.001	30.912	-0.466	-0.466	0.000	0.000	0.000	0.000
205	A	211	GLU	-1	-0.855	-0.921	29.662	-10.631	-10.631	0.000	0.000	0.000	0.000
206	A	212	VAL	0	-0.046	-0.004	27.587	-0.442	-0.442	0.000	0.000	0.000	0.000
207	A	213	ASN	0	0.036	0.008	26.310	-0.892	-0.892	0.000	0.000	0.000	0.000
208	A	214	LYS	1	0.853	0.916	25.280	9.639	9.639	0.000	0.000	0.000	0.000
209	A	215	GLN	0	-0.022	-0.026	23.767	-0.609	-0.609	0.000	0.000	0.000	0.000
210	A	216	PHE	0	-0.003	-0.014	21.848	-0.534	-0.534	0.000	0.000	0.000	0.000
211	A	217	LYS	1	0.874	0.953	20.474	11.834	11.834	0.000	0.000	0.000	0.000
212	A	218	ASN	0	0.025	0.025	19.499	-0.782	-0.782	0.000	0.000	0.000	0.000
213	A	219	PRO	0	0.046	0.015	14.592	-0.090	-0.090	0.000	0.000	0.000	0.000
214	A	220	ASP	-1	-0.899	-0.933	15.088	-18.646	-18.646	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.076	-0.026	16.882	0.368	0.368	0.000	0.000	0.000	0.000
216	A	222	THR	0	-0.065	-0.039	17.920	0.395	0.395	0.000	0.000	0.000	0.000
217	A	223	THR	0	0.015	-0.005	12.503	-0.781	-0.781	0.000	0.000	0.000	0.000
218	A	224	PHE	0	0.003	-0.009	14.349	1.204	1.204	0.000	0.000	0.000	0.000
219	A	225	VAL	0	-0.005	0.010	11.140	-1.780	-1.780	0.000	0.000	0.000	0.000
220	A	226	CYS	0	-0.009	0.000	12.218	2.054	2.054	0.000	0.000	0.000	0.000
221	A	227	VAL	0	-0.012	0.003	12.731	-1.557	-1.557	0.000	0.000	0.000	0.000
222	A	228	CYS	0	-0.014	-0.002	14.098	1.053	1.053	0.000	0.000	0.000	0.000
223	A	229	ILE	0	0.023	0.020	15.766	-0.380	-0.380	0.000	0.000	0.000	0.000
224	A	230	SER	0	0.009	-0.010	15.136	-0.314	-0.314	0.000	0.000	0.000	0.000
225	A	231	GLU	-1	-0.855	-0.943	16.493	-12.777	-12.777	0.000	0.000	0.000	0.000
226	A	232	PHE	0	0.007	0.009	19.525	-0.296	-0.296	0.000	0.000	0.000	0.000
227	A	233	LEU	0	0.032	0.008	21.123	-0.192	-0.192	0.000	0.000	0.000	0.000
228	A	234	SER	0	0.022	0.019	18.677	-0.298	-0.298	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.020	0.022	15.147	-0.466	-0.466	0.000	0.000	0.000	0.000
230	A	236	TYR	0	0.048	0.031	17.963	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	237	GLU	-1	-0.849	-0.936	21.089	-12.533	-12.533	0.000	0.000	0.000	0.000
232	A	238	THR	0	-0.036	-0.024	14.661	-0.059	-0.059	0.000	0.000	0.000	0.000
233	A	239	GLU	-1	-0.924	-0.958	17.047	-17.047	-17.047	0.000	0.000	0.000	0.000
234	A	240	ARG	1	0.863	0.922	18.287	12.612	12.612	0.000	0.000	0.000	0.000
235	A	241	MET	0	-0.064	-0.011	16.926	0.694	0.694	0.000	0.000	0.000	0.000
236	A	242	ILE	0	0.056	0.020	13.016	0.081	0.081	0.000	0.000	0.000	0.000
237	A	243	GLN	0	-0.006	-0.001	16.990	0.740	0.740	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.873	-0.931	19.931	-12.078	-12.078	0.000	0.000	0.000	0.000
239	A	245	LEU	0	-0.016	-0.013	15.670	0.350	0.350	0.000	0.000	0.000	0.000
240	A	246	THR	0	-0.053	-0.027	16.748	0.256	0.256	0.000	0.000	0.000	0.000
241	A	247	SER	0	-0.040	-0.013	19.215	0.579	0.579	0.000	0.000	0.000	0.000
242	A	248	TYR	0	-0.102	-0.063	21.992	0.633	0.633	0.000	0.000	0.000	0.000
243	A	249	GLU	-1	-0.953	-0.978	20.554	-12.300	-12.300	0.000	0.000	0.000	0.000
244	A	250	ILE	0	-0.030	-0.018	17.240	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.793	-0.861	12.355	-24.894	-24.894	0.000	0.000	0.000	0.000
246	A	252	THR	0	-0.043	-0.040	12.009	-0.065	-0.065	0.000	0.000	0.000	0.000
247	A	253	HIS	1	0.941	0.971	6.851	30.023	30.023	0.000	0.000	0.000	0.000
248	A	254	ASN	0	-0.003	0.001	6.316	-9.115	-9.115	0.000	0.000	0.000	0.000
249	A	255	ILE	0	0.019	0.011	7.695	3.908	3.908	0.000	0.000	0.000	0.000
250	A	256	VAL	0	-0.001	0.006	8.583	-2.947	-2.947	0.000	0.000	0.000	0.000
251	A	257	VAL	0	-0.030	-0.012	10.500	2.436	2.436	0.000	0.000	0.000	0.000
252	A	258	ASN	0	0.023	-0.006	12.731	-0.478	-0.478	0.000	0.000	0.000	0.000
253	A	259	GLN	0	-0.043	-0.030	15.911	0.467	0.467	0.000	0.000	0.000	0.000
254	A	260	LEU	0	0.022	0.019	12.609	0.895	0.895	0.000	0.000	0.000	0.000
255	A	261	LEU	0	-0.021	-0.016	17.284	-0.044	-0.044	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.052	-0.030	13.173	0.509	0.509	0.000	0.000	0.000	0.000
257	A	263	ASP	-1	-0.811	-0.895	17.116	-14.022	-14.022	0.000	0.000	0.000	0.000
258	A	264	PRO	0	-0.056	-0.046	17.291	0.301	0.301	0.000	0.000	0.000	0.000
259	A	265	ASN	0	-0.068	-0.033	19.767	0.154	0.154	0.000	0.000	0.000	0.000
260	A	266	THR	0	0.041	0.034	23.433	0.662	0.662	0.000	0.000	0.000	0.000
261	A	267	THR	0	0.039	0.001	25.140	0.081	0.081	0.000	0.000	0.000	0.000
262	A	268	CYS	0	-0.018	0.016	28.234	0.489	0.489	0.000	0.000	0.000	0.000
263	A	269	PRO	0	0.061	0.017	28.294	-0.404	-0.404	0.000	0.000	0.000	0.000
264	A	270	GLN	0	0.035	0.006	28.839	-0.183	-0.183	0.000	0.000	0.000	0.000
265	A	271	CYS	0	0.036	0.010	24.778	-0.220	-0.220	0.000	0.000	0.000	0.000
266	A	272	MET	0	0.004	0.012	24.065	-0.478	-0.478	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.030	-0.012	24.450	-0.398	-0.398	0.000	0.000	0.000	0.000
268	A	274	ARG	1	0.856	0.904	22.647	12.778	12.778	0.000	0.000	0.000	0.000
269	A	275	ARG	1	0.992	1.000	16.768	16.311	16.311	0.000	0.000	0.000	0.000
270	A	276	LYS	1	0.938	0.969	19.732	11.963	11.963	0.000	0.000	0.000	0.000
271	A	277	MET	0	-0.014	-0.001	20.555	-0.570	-0.570	0.000	0.000	0.000	0.000
272	A	278	GLN	0	0.042	0.028	17.295	-0.806	-0.806	0.000	0.000	0.000	0.000
273	A	279	GLN	0	0.019	0.023	13.737	-0.433	-0.433	0.000	0.000	0.000	0.000
274	A	280	LYS	1	0.936	0.980	15.356	13.534	13.534	0.000	0.000	0.000	0.000
275	A	281	TYR	0	-0.018	-0.018	16.390	0.046	0.046	0.000	0.000	0.000	0.000
276	A	282	LEU	0	0.043	0.025	9.519	-0.476	-0.476	0.000	0.000	0.000	0.000
277	A	283	ALA	0	-0.018	-0.013	11.373	-1.779	-1.779	0.000	0.000	0.000	0.000
278	A	284	GLN	0	-0.013	-0.014	12.634	0.302	0.302	0.000	0.000	0.000	0.000
279	A	285	ILE	0	-0.004	0.000	9.060	-0.132	-0.132	0.000	0.000	0.000	0.000
280	A	286	GLU	-1	-0.854	-0.943	6.075	-44.613	-44.613	0.000	0.000	0.000	0.000
281	A	287	GLU	-1	-0.970	-0.973	8.428	-23.087	-23.087	0.000	0.000	0.000	0.000
282	A	288	LEU	0	-0.020	-0.012	11.190	0.162	0.162	0.000	0.000	0.000	0.000
283	A	289	TYR	0	-0.049	-0.020	8.666	1.989	1.989	0.000	0.000	0.000	0.000
284	A	290	GLU	-1	-0.912	-0.945	6.360	-40.169	-40.169	0.000	0.000	0.000	0.000
286	A	292	PHE	0	-0.051	-0.030	5.555	0.750	0.750	0.000	0.000	0.000	0.000
289	A	295	VAL	0	-0.024	-0.006	5.400	-2.640	-2.640	0.000	0.000	0.000	0.000
290	A	296	LYS	1	0.782	0.873	6.066	46.143	46.143	0.000	0.000	0.000	0.000
291	A	297	VAL	0	0.035	0.021	10.244	0.142	0.142	0.000	0.000	0.000	0.000
292	A	298	PRO	0	0.006	0.003	13.762	0.747	0.747	0.000	0.000	0.000	0.000
293	A	299	GLN	0	-0.083	-0.031	16.974	0.262	0.262	0.000	0.000	0.000	0.000
294	A	300	VAL	0	0.019	0.013	20.215	0.270	0.270	0.000	0.000	0.000	0.000
295	A	301	PRO	0	-0.042	-0.034	22.407	0.332	0.332	0.000	0.000	0.000	0.000
296	A	302	ALA	0	-0.021	-0.001	25.772	0.494	0.494	0.000	0.000	0.000	0.000
297	A	303	GLU	-1	-0.925	-0.963	25.624	-11.369	-11.369	0.000	0.000	0.000	0.000
298	A	304	VAL	0	-0.039	-0.017	21.698	0.175	0.175	0.000	0.000	0.000	0.000
299	A	305	ARG	1	0.924	0.971	25.084	9.828	9.828	0.000	0.000	0.000	0.000
300	A	306	GLY	0	0.024	0.018	27.940	0.210	0.210	0.000	0.000	0.000	0.000
301	A	307	THR	0	-0.005	-0.020	26.301	-0.464	-0.464	0.000	0.000	0.000	0.000
302	A	308	GLU	-1	-0.849	-0.920	25.190	-12.106	-12.106	0.000	0.000	0.000	0.000
303	A	309	ALA	0	0.002	0.013	24.281	-0.492	-0.492	0.000	0.000	0.000	0.000
304	A	310	LEU	0	0.021	0.006	22.081	-0.733	-0.733	0.000	0.000	0.000	0.000
305	A	311	LYS	1	0.885	0.950	20.409	11.168	11.168	0.000	0.000	0.000	0.000
306	A	312	SER	0	-0.008	0.002	19.377	-0.812	-0.812	0.000	0.000	0.000	0.000
307	A	313	PHE	0	-0.014	-0.013	17.221	-0.584	-0.584	0.000	0.000	0.000	0.000
308	A	314	SER	0	-0.024	-0.025	16.269	-1.163	-1.163	0.000	0.000	0.000	0.000
309	A	315	GLU	-1	-0.822	-0.907	14.522	-19.133	-19.133	0.000	0.000	0.000	0.000
310	A	316	MET	0	-0.032	-0.020	13.001	-1.179	-1.179	0.000	0.000	0.000	0.000
311	A	317	LEU	0	-0.033	-0.013	11.066	-1.566	-1.566	0.000	0.000	0.000	0.000
312	A	318	VAL	0	-0.016	0.002	9.257	-2.508	-2.508	0.000	0.000	0.000	0.000
313	A	319	LYS	1	0.863	0.928	9.324	18.651	18.651	0.000	0.000	0.000	0.000
314	A	320	PRO	0	-0.024	-0.017	6.128	1.169	1.169	0.000	0.000	0.000	0.000
315	A	321	TYR	0	0.009	-0.001	8.799	2.131	2.131	0.000	0.000	0.000	0.000
316	A	322	VAL	-1	-0.960	-0.970	11.402	-19.817	-19.817	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:PRO)