FMO DATABASE

FMODB ID: 3Z95L

Calculation Name: 3GAF-G-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3GAF

Chain ID: G

ChEMBL ID:

UniProt ID: Q8YIN7

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2834971.535021
FMO2-HF: Nuclear repulsion	2743790.055124
FMO2-HF: Total energy	-91181.479897
FMO2-MP2: Total energy	-91445.87572

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-14.509	-9.55	1.6	-3.086	-3.472	0.009

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.855 / q_NPA : 0.911

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	4	GLU	-1	-0.799	-0.875	2.347	-30.251	-26.090	1.577	-2.640	-3.098	0.012
4	A	5	SER	0	-0.012	-0.012	3.290	-8.641	-7.865	0.024	-0.446	-0.354	-0.003
9	A	10	ASN	0	0.000	-0.005	4.429	4.261	4.283	-0.001	0.000	-0.020	0.000
5	A	6	PRO	0	0.029	0.003	5.491	-0.603	-0.603	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.012	-0.004	6.474	2.009	2.009	0.000	0.000	0.000	0.000
7	A	8	HIS	1	0.852	0.942	5.903	31.589	31.589	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.008	-0.007	7.872	-1.287	-1.287	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.879	-0.925	7.378	-29.130	-29.130	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.029	-0.006	9.429	1.701	1.701	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.004	0.003	11.517	0.890	0.890	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.025	0.009	15.336	0.119	0.119	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.016	0.016	17.331	0.601	0.601	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.021	-0.010	20.158	-0.174	-0.174	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.003	0.003	22.705	0.526	0.526	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.006	0.006	26.464	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.004	-0.006	25.084	0.025	0.025	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.033	0.027	27.047	-0.141	-0.141	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.040	-0.034	29.514	0.156	0.156	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.014	0.008	28.494	-0.226	-0.226	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.062	0.028	24.622	-0.257	-0.257	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.072	0.038	24.201	-0.478	-0.478	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.911	0.963	23.609	9.488	9.488	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.015	0.011	23.198	-0.346	-0.346	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.002	0.009	19.236	-0.621	-0.621	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.017	0.016	18.801	-0.755	-0.755	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.018	0.006	18.880	-0.525	-0.525	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.010	-0.015	16.052	-0.560	-0.560	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.008	-0.021	14.469	-1.118	-1.118	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.018	0.022	13.671	-1.134	-1.134	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.864	0.931	14.204	14.094	14.094	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.020	0.005	11.013	-0.796	-0.796	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.032	0.007	9.557	-2.450	-2.450	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.030	0.002	10.801	-0.541	-0.541	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.052	-0.029	12.873	1.123	1.123	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.026	-0.019	15.928	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.002	-0.006	18.801	0.596	0.596	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.011	0.016	22.134	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.021	-0.002	24.471	0.378	0.378	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.817	-0.926	27.612	-9.448	-9.448	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.014	0.022	30.790	0.107	0.107	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.951	0.976	34.009	8.517	8.517	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.072	0.028	32.439	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.878	-0.939	32.125	-8.518	-8.518	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.051	-0.036	32.242	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.009	-0.005	28.230	-0.278	-0.278	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.767	-0.880	27.619	-10.681	-10.681	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.005	0.006	28.734	-0.207	-0.207	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.025	-0.012	24.490	-0.190	-0.190	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.007	0.003	24.043	-0.444	-0.444	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.006	0.000	24.425	-0.358	-0.358	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.005	0.002	25.929	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.021	-0.015	19.565	-0.354	-0.354	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.803	0.888	21.146	10.697	10.697	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.021	-0.005	22.899	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.048	-0.010	20.873	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	59	GLY	0	-0.010	-0.009	19.348	-0.619	-0.619	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.011	0.004	17.114	-0.831	-0.831	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.947	0.964	14.824	18.334	18.334	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.034	0.010	18.619	-0.441	-0.441	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.007	0.014	21.351	0.409	0.409	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.038	0.021	24.679	-0.232	-0.232	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.032	-0.016	26.536	0.213	0.213	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.885	-0.962	29.541	-8.307	-8.307	0.000	0.000	0.000	0.000
66	A	67	CYS	0	-0.068	-0.036	30.165	-0.236	-0.236	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.058	0.053	32.185	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.058	0.017	29.768	0.053	0.053	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.065	-0.038	32.645	0.023	0.023	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.879	-0.941	35.833	-8.015	-8.015	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.736	-0.846	33.763	-9.408	-9.408	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.054	0.023	34.113	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.011	0.011	33.472	-0.427	-0.427	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.724	0.847	30.400	8.785	8.785	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.879	-0.957	29.412	-9.563	-9.563	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.006	0.001	29.734	-0.313	-0.313	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.008	-0.003	25.778	-0.279	-0.279	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.020	-0.004	24.486	-0.504	-0.504	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.827	0.900	25.088	10.278	10.278	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.029	0.007	26.391	-0.247	-0.247	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.003	-0.010	21.635	-0.309	-0.309	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.058	-0.025	20.954	-0.646	-0.646	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.815	-0.896	22.607	-11.378	-11.378	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.051	-0.005	21.807	0.402	0.402	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.013	-0.026	17.751	-0.387	-0.387	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.021	0.031	17.760	-0.961	-0.961	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.769	0.869	11.339	23.488	23.488	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.026	0.014	17.805	0.234	0.234	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.027	0.009	12.455	0.162	0.162	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.007	-0.007	13.987	-0.346	-0.346	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.006	0.009	16.773	0.555	0.555	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.017	0.007	19.393	0.018	0.018	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.004	-0.002	21.945	0.622	0.622	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.014	-0.030	25.127	0.088	0.088	0.000	0.000	0.000	0.000
95	A	96	ALA	0	-0.033	0.001	26.800	0.348	0.348	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.031	0.005	30.068	-0.103	-0.103	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.021	-0.012	32.984	0.107	0.107	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.000	0.005	36.353	0.019	0.019	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.028	0.006	39.218	-0.117	-0.117	0.000	0.000	0.000	0.000
100	A	101	PRO	0	-0.028	-0.021	41.134	0.075	0.075	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.866	0.934	44.003	6.907	6.907	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.019	-0.005	47.182	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	104	PHE	0	0.011	-0.013	49.932	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.888	-0.941	51.489	-5.801	-5.801	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.088	-0.015	46.185	-0.037	-0.037	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.058	0.025	50.453	0.022	0.022	0.000	0.000	0.000	0.000
107	A	108	MET	0	0.029	0.014	48.881	-0.126	-0.126	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.072	0.035	47.548	-0.100	-0.100	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.862	-0.935	45.487	-6.742	-6.742	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.010	-0.015	44.043	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.910	-0.960	42.993	-6.879	-6.879	0.000	0.000	0.000	0.000
112	A	113	TRP	0	0.000	-0.004	39.426	-0.258	-0.258	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.005	0.009	39.626	-0.227	-0.227	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.037	0.013	37.838	-0.315	-0.315	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.912	0.962	36.969	7.578	7.578	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.035	-0.005	34.991	-0.208	-0.208	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.036	-0.024	33.486	-0.494	-0.494	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.017	0.020	32.460	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.004	-0.016	32.698	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.006	-0.005	32.317	-0.203	-0.203	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.049	0.022	27.979	-0.243	-0.243	0.000	0.000	0.000	0.000
122	A	123	PHE	0	0.002	0.021	28.279	-0.417	-0.417	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.849	0.922	29.442	9.202	9.202	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.024	-0.005	26.343	-0.141	-0.141	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.008	-0.025	25.032	-0.605	-0.605	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.043	-0.023	25.156	-0.292	-0.292	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.012	0.001	26.920	-0.159	-0.159	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.015	0.008	21.750	-0.221	-0.221	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.023	0.017	21.467	-0.594	-0.594	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.018	-0.002	21.189	-0.649	-0.649	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.008	-0.009	20.506	-0.766	-0.766	0.000	0.000	0.000	0.000
132	A	133	MET	0	-0.032	0.008	17.011	-0.740	-0.740	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.037	0.022	16.471	-1.025	-1.025	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.834	0.925	17.641	14.351	14.351	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.048	-0.023	14.210	-0.307	-0.307	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.021	0.001	12.950	-1.694	-1.694	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.015	0.007	13.031	-1.243	-1.243	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.024	-0.033	14.174	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.058	-0.015	15.034	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.015	0.007	16.836	0.306	0.306	0.000	0.000	0.000	0.000
141	A	142	LEU	0	-0.004	0.001	19.268	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.011	-0.006	21.324	0.242	0.242	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.006	0.009	23.637	-0.093	-0.093	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.014	-0.016	26.972	0.538	0.538	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.009	-0.020	29.906	0.114	0.114	0.000	0.000	0.000	0.000
146	A	147	MET	0	0.028	0.026	32.525	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.002	-0.002	34.110	0.164	0.164	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.019	-0.005	34.524	0.174	0.174	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.945	-0.985	32.112	-9.857	-9.857	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.020	-0.002	36.188	0.141	0.141	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.012	-0.003	38.895	0.043	0.043	0.000	0.000	0.000	0.000
152	A	153	ASN	0	0.033	0.019	42.570	0.215	0.215	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.025	0.004	44.647	0.008	0.008	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.928	0.954	45.910	6.315	6.315	0.000	0.000	0.000	0.000
155	A	156	MET	0	0.027	0.029	40.848	-0.117	-0.117	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.027	0.023	42.509	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	158	SER	0	0.041	0.046	42.875	-0.100	-0.100	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.019	0.014	35.085	-0.210	-0.210	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.079	0.032	37.903	-0.232	-0.232	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.032	-0.029	37.885	-0.243	-0.243	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.000	-0.013	37.077	-0.230	-0.230	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.877	0.940	31.225	9.198	9.198	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.023	0.020	33.288	-0.306	-0.306	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.037	-0.013	34.312	-0.204	-0.204	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.007	0.006	29.347	-0.257	-0.257	0.000	0.000	0.000	0.000
166	A	167	ASN	0	0.006	0.035	29.699	-0.662	-0.662	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.041	0.011	29.876	-0.451	-0.451	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.002	0.017	28.867	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.016	-0.022	24.814	-0.364	-0.364	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.868	0.944	26.146	9.750	9.750	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.063	-0.026	27.809	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.049	0.016	25.787	-0.201	-0.201	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.029	-0.002	23.324	-0.436	-0.436	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.048	-0.028	23.410	-0.542	-0.542	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.886	-0.941	25.756	-11.039	-11.039	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.019	-0.033	21.627	-0.156	-0.156	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.045	0.046	20.189	-0.753	-0.753	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.046	-0.035	19.638	-0.944	-0.944	0.000	0.000	0.000	0.000
179	A	180	MET	0	-0.064	-0.011	20.274	-0.166	-0.166	0.000	0.000	0.000	0.000
180	A	181	GLY	0	0.009	0.011	16.132	-0.665	-0.665	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.082	-0.034	15.523	-1.172	-1.172	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.819	0.925	13.087	21.443	21.443	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.012	0.000	18.571	0.097	0.097	0.000	0.000	0.000	0.000
184	A	185	ASN	0	-0.017	-0.018	18.471	0.702	0.702	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.008	-0.001	22.146	0.196	0.196	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.004	0.006	21.136	-0.236	-0.236	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.005	0.001	25.350	0.314	0.314	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.031	-0.010	28.035	-0.045	-0.045	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.069	0.021	29.368	0.296	0.296	0.000	0.000	0.000	0.000
190	A	191	ALA	0	-0.057	-0.022	32.230	-0.074	-0.074	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.072	-0.036	28.801	-0.184	-0.184	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.880	0.932	32.074	8.972	8.972	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.035	-0.033	32.192	-0.247	-0.247	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.793	-0.898	34.548	-8.257	-8.257	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.002	0.006	37.412	0.193	0.193	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.019	-0.004	36.872	0.163	0.163	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.049	0.002	39.759	0.032	0.032	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.037	-0.038	37.413	0.107	0.107	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.009	0.002	37.359	0.029	0.029	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.054	-0.023	40.655	0.137	0.137	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.033	-0.014	43.872	0.225	0.225	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.056	0.036	42.700	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.949	-0.991	43.803	-6.523	-6.523	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.011	-0.002	43.143	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.839	-0.886	38.256	-7.928	-7.928	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.933	0.957	41.271	6.540	6.540	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.063	-0.018	43.539	0.035	0.035	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.002	-0.001	38.901	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.015	-0.021	36.503	-0.169	-0.169	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.915	0.976	39.912	6.539	6.539	0.000	0.000	0.000	0.000
211	A	212	HIS	0	0.015	0.009	40.463	0.022	0.022	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.014	0.021	34.682	-0.259	-0.259	0.000	0.000	0.000	0.000
213	A	214	PRO	0	-0.005	0.000	34.843	0.033	0.033	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.033	-0.015	29.627	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.013	0.000	33.807	-0.075	-0.075	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.791	0.873	26.976	10.392	10.392	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.066	0.032	33.578	-0.122	-0.122	0.000	0.000	0.000	0.000
218	A	219	GLY	0	-0.011	0.014	29.519	-0.236	-0.236	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.844	-0.941	26.903	-9.425	-9.425	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.008	-0.019	26.711	-0.299	-0.299	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.031	-0.038	19.627	0.019	0.019	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.790	-0.856	21.915	-11.734	-11.734	0.000	0.000	0.000	0.000
223	A	224	ILE	0	0.006	-0.004	22.318	-0.480	-0.480	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.023	0.013	20.143	-0.498	-0.498	0.000	0.000	0.000	0.000
225	A	226	ASN	0	0.016	0.010	17.682	-1.155	-1.155	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.008	0.012	17.228	-0.894	-0.894	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.033	0.007	18.380	-0.500	-0.500	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.011	0.008	11.775	-0.565	-0.565	0.000	0.000	0.000	0.000
229	A	230	PHE	0	-0.021	-0.009	13.690	-1.250	-1.250	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.019	0.000	14.020	-1.106	-1.106	0.000	0.000	0.000	0.000
231	A	232	CYS	0	-0.036	-0.010	14.511	0.303	0.303	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.051	-0.022	9.699	-1.512	-1.512	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.015	-0.009	6.357	0.985	0.985	0.000	0.000	0.000	0.000
234	A	235	ALA	0	-0.018	0.000	9.106	0.115	0.115	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.012	0.018	10.783	1.401	1.401	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.010	-0.008	10.422	1.164	1.164	0.000	0.000	0.000	0.000
237	A	238	TRP	0	-0.018	-0.013	12.560	0.869	0.869	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.019	0.006	15.649	1.217	1.217	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.061	0.023	17.768	-0.402	-0.402	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.035	0.027	20.369	0.362	0.362	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.063	-0.036	22.071	0.925	0.925	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.005	-0.004	24.148	-0.149	-0.149	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.004	0.004	21.398	0.102	0.102	0.000	0.000	0.000	0.000
244	A	245	THR	0	0.037	0.008	25.228	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.054	-0.018	24.162	-0.138	-0.138	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.041	-0.010	27.512	0.008	0.008	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.056	0.031	29.923	0.286	0.286	0.000	0.000	0.000	0.000
248	A	249	GLY	0	-0.008	-0.007	31.088	0.188	0.188	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.004	0.000	32.479	0.178	0.178	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.025	0.002	34.697	-0.233	-0.233	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.027	-0.036	34.351	-0.054	-0.054	0.000	0.000	0.000	0.000
252	A	253	GLU	-2	-1.858	-1.922	38.565	-14.164	-14.164	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)