FMO DATABASE

FMODB ID: Y95Q2

Calculation Name: 1W2F-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1W2F

Chain ID: A

ChEMBL ID:

UniProt ID: P23677

Base Structure: X-ray

Registration Date: 2025-10-03

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	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4058275.588034
FMO2-HF: Nuclear repulsion	3946404.078321
FMO2-HF: Total energy	-111871.509712
FMO2-MP2: Total energy	-112194.75128

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:186:MET)

Summations of interaction energy for fragment #1(A:186:MET)

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.
-61.394	-57.909	22.289	-10.215	-15.56	-0.082

Interaction energy analysis for fragmet #1(A:186:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.888

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	188	TRP	0	0.049	0.012	3.832	-2.430	-0.960	-0.003	-0.626	-0.841	0.001
5	A	190	GLN	0	-0.041	-0.026	2.084	-22.986	-23.792	13.331	-6.279	-6.245	-0.046
6	A	191	LEU	0	-0.026	-0.011	2.201	-5.307	-4.481	6.654	-2.173	-5.308	-0.027
7	A	192	ALA	0	0.023	0.026	3.901	3.591	3.800	0.007	-0.053	-0.164	0.000
13	A	198	PHE	0	0.010	0.022	4.707	-0.404	-0.213	-0.001	-0.009	-0.182	0.000
151	A	336	LYS	1	0.838	0.935	2.327	46.411	47.135	0.717	-0.329	-1.111	-0.001
156	A	341	SER	0	-0.093	-0.060	5.035	-4.766	-4.651	-0.001	-0.002	-0.112	0.000
157	A	342	CYS	0	-0.011	-0.024	2.973	-8.243	-7.487	1.585	-0.744	-1.597	-0.009
4	A	189	VAL	0	0.019	0.011	6.035	1.241	1.241	0.000	0.000	0.000	0.000
8	A	193	GLY	0	-0.034	-0.008	5.234	2.819	2.819	0.000	0.000	0.000	0.000
9	A	194	HIS	0	-0.068	-0.044	6.232	0.828	0.828	0.000	0.000	0.000	0.000
10	A	195	THR	0	-0.023	-0.029	7.704	1.305	1.305	0.000	0.000	0.000	0.000
11	A	196	GLY	0	-0.015	-0.002	7.373	1.554	1.554	0.000	0.000	0.000	0.000
12	A	197	SER	0	0.003	0.000	8.250	0.070	0.070	0.000	0.000	0.000	0.000
14	A	199	LYS	1	0.961	0.980	8.362	23.539	23.539	0.000	0.000	0.000	0.000
15	A	200	ALA	0	0.066	0.040	8.268	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	201	ALA	0	0.014	0.010	9.576	1.928	1.928	0.000	0.000	0.000	0.000
17	A	202	GLY	0	-0.024	-0.013	13.083	-0.571	-0.571	0.000	0.000	0.000	0.000
18	A	203	THR	0	-0.006	-0.013	15.216	0.775	0.775	0.000	0.000	0.000	0.000
19	A	204	SER	0	0.047	0.017	13.719	-1.278	-1.278	0.000	0.000	0.000	0.000
20	A	205	GLY	0	0.043	0.035	13.042	1.119	1.119	0.000	0.000	0.000	0.000
21	A	206	LEU	0	-0.072	-0.021	13.287	0.401	0.401	0.000	0.000	0.000	0.000
22	A	207	ILE	0	-0.066	-0.040	7.056	-2.374	-2.374	0.000	0.000	0.000	0.000
23	A	208	LEU	0	-0.025	0.000	10.649	2.302	2.302	0.000	0.000	0.000	0.000
24	A	209	LYS	1	0.774	0.877	10.608	19.133	19.133	0.000	0.000	0.000	0.000
25	A	210	ARG	1	0.895	0.943	12.135	19.312	19.312	0.000	0.000	0.000	0.000
26	A	211	CYS	0	-0.010	0.004	14.625	0.052	0.052	0.000	0.000	0.000	0.000
27	A	212	SER	0	0.000	0.001	17.341	0.414	0.414	0.000	0.000	0.000	0.000
28	A	213	GLU	-1	-0.779	-0.879	19.139	-12.915	-12.915	0.000	0.000	0.000	0.000
29	A	214	PRO	0	0.023	0.013	20.860	0.182	0.182	0.000	0.000	0.000	0.000
30	A	215	GLU	-1	-0.751	-0.852	15.410	-19.538	-19.538	0.000	0.000	0.000	0.000
31	A	216	ARG	1	0.904	0.920	19.793	13.135	13.135	0.000	0.000	0.000	0.000
32	A	217	TYR	0	-0.071	-0.056	21.737	0.405	0.405	0.000	0.000	0.000	0.000
33	A	218	CYS	0	-0.025	-0.005	21.374	0.402	0.402	0.000	0.000	0.000	0.000
34	A	219	LEU	0	0.039	0.014	17.060	0.176	0.176	0.000	0.000	0.000	0.000
35	A	220	ALA	0	-0.003	-0.002	21.581	0.230	0.230	0.000	0.000	0.000	0.000
36	A	221	ARG	1	0.881	0.944	24.912	10.838	10.838	0.000	0.000	0.000	0.000
37	A	222	LEU	0	0.010	0.005	20.664	0.326	0.326	0.000	0.000	0.000	0.000
38	A	223	MET	0	-0.022	0.021	20.782	0.122	0.122	0.000	0.000	0.000	0.000
39	A	224	ALA	0	-0.039	-0.013	25.062	0.333	0.333	0.000	0.000	0.000	0.000
40	A	225	ASP	-1	-0.768	-0.846	26.566	-10.722	-10.722	0.000	0.000	0.000	0.000
41	A	226	ALA	0	0.016	0.009	27.904	-0.154	-0.154	0.000	0.000	0.000	0.000
42	A	227	LEU	0	0.015	-0.017	23.236	-0.268	-0.268	0.000	0.000	0.000	0.000
43	A	228	ARG	1	0.866	0.963	22.783	10.625	10.625	0.000	0.000	0.000	0.000
44	A	229	GLY	0	0.043	0.022	22.092	-0.555	-0.555	0.000	0.000	0.000	0.000
45	A	230	CYS	0	-0.050	0.003	20.844	-0.277	-0.277	0.000	0.000	0.000	0.000
46	A	231	VAL	0	0.002	0.009	17.751	-0.577	-0.577	0.000	0.000	0.000	0.000
47	A	232	PRO	0	-0.031	-0.001	14.141	0.130	0.130	0.000	0.000	0.000	0.000
48	A	233	ALA	0	0.035	0.000	16.465	0.702	0.702	0.000	0.000	0.000	0.000
49	A	234	PHE	0	-0.020	-0.045	17.556	-0.932	-0.932	0.000	0.000	0.000	0.000
50	A	235	HIS	0	-0.009	-0.014	17.964	1.393	1.393	0.000	0.000	0.000	0.000
51	A	236	GLY	0	0.019	0.028	20.847	0.633	0.633	0.000	0.000	0.000	0.000
52	A	237	VAL	0	-0.039	-0.036	19.829	-0.834	-0.834	0.000	0.000	0.000	0.000
53	A	238	VAL	0	-0.035	-0.009	17.807	0.630	0.630	0.000	0.000	0.000	0.000
54	A	239	GLU	-1	-0.811	-0.881	19.416	-14.548	-14.548	0.000	0.000	0.000	0.000
55	A	240	ARG	1	0.832	0.902	15.837	16.251	16.251	0.000	0.000	0.000	0.000
56	A	241	ASP	-1	-0.893	-0.952	17.851	-17.038	-17.038	0.000	0.000	0.000	0.000
57	A	242	GLY	0	-0.015	0.009	19.869	0.213	0.213	0.000	0.000	0.000	0.000
58	A	243	GLU	-1	-0.844	-0.908	16.911	-16.913	-16.913	0.000	0.000	0.000	0.000
59	A	244	SER	0	0.001	-0.025	19.338	0.007	0.007	0.000	0.000	0.000	0.000
60	A	245	TYR	0	-0.088	-0.055	12.724	-0.399	-0.399	0.000	0.000	0.000	0.000
61	A	246	LEU	0	-0.010	-0.008	15.342	0.966	0.966	0.000	0.000	0.000	0.000
62	A	247	GLN	0	0.005	-0.010	14.983	-0.949	-0.949	0.000	0.000	0.000	0.000
63	A	248	LEU	0	-0.009	0.001	12.382	1.113	1.113	0.000	0.000	0.000	0.000
64	A	249	GLN	0	0.084	0.049	14.045	-0.108	-0.108	0.000	0.000	0.000	0.000
65	A	250	ASP	-1	-0.842	-0.940	8.426	-38.909	-38.909	0.000	0.000	0.000	0.000
66	A	251	LEU	0	-0.055	-0.035	10.567	0.998	0.998	0.000	0.000	0.000	0.000
67	A	252	LEU	0	-0.035	-0.028	4.810	-0.608	-0.608	0.000	0.000	0.000	0.000
68	A	253	ASP	-1	-0.886	-0.938	9.200	-23.309	-23.309	0.000	0.000	0.000	0.000
69	A	254	GLY	0	0.003	0.009	11.172	1.105	1.105	0.000	0.000	0.000	0.000
70	A	255	PHE	0	-0.097	-0.057	10.528	1.793	1.793	0.000	0.000	0.000	0.000
71	A	256	ASP	-1	-0.855	-0.921	10.840	-24.189	-24.189	0.000	0.000	0.000	0.000
72	A	257	GLY	0	0.012	0.004	8.698	0.810	0.810	0.000	0.000	0.000	0.000
73	A	258	PRO	0	-0.047	-0.030	6.377	0.852	0.852	0.000	0.000	0.000	0.000
74	A	259	CYS	0	-0.004	0.020	6.770	-4.310	-4.310	0.000	0.000	0.000	0.000
75	A	260	VAL	0	-0.018	-0.033	5.629	0.062	0.062	0.000	0.000	0.000	0.000
76	A	261	LEU	0	-0.001	0.019	8.050	-0.764	-0.764	0.000	0.000	0.000	0.000
77	A	262	ASP	-1	-0.850	-0.894	9.025	-23.141	-23.141	0.000	0.000	0.000	0.000
78	A	263	CYS	0	0.005	0.005	10.913	1.174	1.174	0.000	0.000	0.000	0.000
79	A	264	LYS	1	0.861	0.932	12.469	19.750	19.750	0.000	0.000	0.000	0.000
80	A	265	MET	0	-0.044	-0.012	15.812	0.574	0.574	0.000	0.000	0.000	0.000
81	A	266	GLY	0	0.040	0.024	19.417	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	267	VAL	0	-0.063	-0.042	21.885	-0.277	-0.277	0.000	0.000	0.000	0.000
83	A	268	ARG	1	0.667	0.843	23.233	10.970	10.970	0.000	0.000	0.000	0.000
84	A	269	THR	0	-0.049	-0.073	17.975	-0.617	-0.617	0.000	0.000	0.000	0.000
85	A	270	TYR	0	-0.083	-0.047	19.134	-0.675	-0.675	0.000	0.000	0.000	0.000
86	A	271	LEU	0	0.052	0.025	21.880	0.304	0.304	0.000	0.000	0.000	0.000
87	A	272	GLU	-1	-0.708	-0.836	24.507	-9.330	-9.330	0.000	0.000	0.000	0.000
88	A	273	GLU	-1	-0.803	-0.881	26.298	-10.520	-10.520	0.000	0.000	0.000	0.000
89	A	274	GLU	-1	-0.829	-0.891	20.892	-13.175	-13.175	0.000	0.000	0.000	0.000
90	A	275	LEU	0	-0.020	-0.008	25.590	0.033	0.033	0.000	0.000	0.000	0.000
91	A	276	THR	0	0.012	-0.003	27.631	0.297	0.297	0.000	0.000	0.000	0.000
92	A	277	LYS	1	0.848	0.899	27.497	10.410	10.410	0.000	0.000	0.000	0.000
93	A	278	ALA	0	-0.074	-0.038	26.296	0.051	0.051	0.000	0.000	0.000	0.000
94	A	279	ARG	1	0.796	0.864	28.370	8.968	8.968	0.000	0.000	0.000	0.000
95	A	280	GLU	-1	-0.932	-0.957	32.009	-8.696	-8.696	0.000	0.000	0.000	0.000
96	A	281	ARG	1	0.915	0.960	28.433	9.748	9.748	0.000	0.000	0.000	0.000
97	A	282	PRO	0	0.038	0.028	28.325	-0.407	-0.407	0.000	0.000	0.000	0.000
98	A	283	LYS	1	0.923	0.957	24.109	10.808	10.808	0.000	0.000	0.000	0.000
99	A	284	LEU	0	0.000	0.006	24.420	-0.457	-0.457	0.000	0.000	0.000	0.000
100	A	285	ARG	1	0.806	0.870	15.933	14.157	14.157	0.000	0.000	0.000	0.000
101	A	286	LYS	1	1.026	1.008	22.223	10.338	10.338	0.000	0.000	0.000	0.000
102	A	287	ASP	-1	-0.788	-0.867	16.254	-14.776	-14.776	0.000	0.000	0.000	0.000
103	A	288	MET	0	-0.078	-0.025	16.601	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	289	TYR	0	0.053	0.029	19.605	-0.167	-0.167	0.000	0.000	0.000	0.000
105	A	290	LYS	1	0.926	0.966	20.195	11.333	11.333	0.000	0.000	0.000	0.000
106	A	291	LYS	1	0.863	0.924	13.721	16.531	16.531	0.000	0.000	0.000	0.000
107	A	292	MET	0	0.003	0.014	19.122	-0.223	-0.223	0.000	0.000	0.000	0.000
108	A	293	LEU	0	0.006	0.002	22.358	0.055	0.055	0.000	0.000	0.000	0.000
109	A	294	ALA	0	-0.039	-0.020	20.383	0.225	0.225	0.000	0.000	0.000	0.000
110	A	295	VAL	0	-0.066	-0.020	19.062	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	296	ASP	-1	-0.840	-0.944	22.142	-9.974	-9.974	0.000	0.000	0.000	0.000
112	A	297	PRO	0	-0.022	-0.026	25.641	0.001	0.001	0.000	0.000	0.000	0.000
113	A	298	GLU	-1	-0.888	-0.941	28.119	-8.392	-8.392	0.000	0.000	0.000	0.000
114	A	299	ALA	0	-0.054	0.011	26.142	0.066	0.066	0.000	0.000	0.000	0.000
115	A	300	PRO	0	-0.128	-0.068	26.333	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	301	THR	0	0.052	0.010	28.777	0.225	0.225	0.000	0.000	0.000	0.000
117	A	302	GLU	-1	-0.833	-0.933	31.848	-8.360	-8.360	0.000	0.000	0.000	0.000
118	A	303	GLU	-1	-0.893	-0.945	33.640	-8.052	-8.052	0.000	0.000	0.000	0.000
119	A	304	GLU	-1	-0.831	-0.874	28.137	-10.041	-10.041	0.000	0.000	0.000	0.000
120	A	305	HIS	0	0.092	0.059	29.141	-0.516	-0.516	0.000	0.000	0.000	0.000
121	A	306	ALA	0	-0.065	-0.016	30.864	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	307	GLN	0	-0.074	-0.045	29.266	0.097	0.097	0.000	0.000	0.000	0.000
123	A	308	ARG	1	0.882	0.947	26.623	8.727	8.727	0.000	0.000	0.000	0.000
124	A	309	ALA	0	-0.026	-0.042	24.766	-0.485	-0.485	0.000	0.000	0.000	0.000
125	A	310	VAL	0	0.077	0.057	22.937	0.293	0.293	0.000	0.000	0.000	0.000
126	A	311	THR	0	0.049	0.023	24.338	-0.413	-0.413	0.000	0.000	0.000	0.000
127	A	312	LYS	1	0.980	0.983	16.226	15.014	15.014	0.000	0.000	0.000	0.000
128	A	313	PRO	0	0.005	-0.001	21.373	-0.351	-0.351	0.000	0.000	0.000	0.000
129	A	314	ARG	1	0.867	0.922	23.564	9.947	9.947	0.000	0.000	0.000	0.000
130	A	315	TYR	0	0.024	-0.010	16.355	-0.481	-0.481	0.000	0.000	0.000	0.000
131	A	316	MET	0	-0.095	-0.043	16.057	-0.506	-0.506	0.000	0.000	0.000	0.000
132	A	317	GLN	0	0.070	0.033	20.669	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	318	TRP	0	0.018	0.015	19.232	-0.230	-0.230	0.000	0.000	0.000	0.000
134	A	319	ARG	1	0.853	0.921	14.264	16.255	16.255	0.000	0.000	0.000	0.000
135	A	320	GLU	-1	-0.723	-0.827	20.220	-12.752	-12.752	0.000	0.000	0.000	0.000
136	A	321	GLY	0	0.051	0.069	22.042	0.203	0.203	0.000	0.000	0.000	0.000
137	A	322	ILE	0	-0.058	-0.026	19.823	0.275	0.275	0.000	0.000	0.000	0.000
138	A	323	SER	0	-0.056	-0.044	18.938	-0.244	-0.244	0.000	0.000	0.000	0.000
139	A	324	SER	0	0.009	-0.022	20.629	0.312	0.312	0.000	0.000	0.000	0.000
140	A	325	SER	0	-0.047	0.005	19.788	0.218	0.218	0.000	0.000	0.000	0.000
141	A	326	THR	0	0.013	-0.030	22.235	0.339	0.339	0.000	0.000	0.000	0.000
142	A	327	THR	0	-0.027	-0.015	25.771	0.285	0.285	0.000	0.000	0.000	0.000
143	A	328	LEU	0	-0.033	-0.016	24.004	0.279	0.279	0.000	0.000	0.000	0.000
144	A	329	GLY	0	0.074	0.039	24.361	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	330	PHE	0	0.013	0.008	18.821	-0.363	-0.363	0.000	0.000	0.000	0.000
146	A	331	ARG	1	0.803	0.918	15.421	16.183	16.183	0.000	0.000	0.000	0.000
147	A	332	ILE	0	0.037	0.026	12.759	-0.533	-0.533	0.000	0.000	0.000	0.000
148	A	333	GLU	-1	-0.809	-0.874	10.624	-18.018	-18.018	0.000	0.000	0.000	0.000
149	A	334	GLY	0	-0.027	-0.044	8.284	-0.304	-0.304	0.000	0.000	0.000	0.000
150	A	335	ILE	0	0.023	0.025	8.165	0.657	0.657	0.000	0.000	0.000	0.000
152	A	337	LYS	1	0.939	0.971	6.079	24.642	24.642	0.000	0.000	0.000	0.000
153	A	338	ALA	0	0.062	0.020	6.867	-4.468	-4.468	0.000	0.000	0.000	0.000
154	A	339	ASP	-1	-0.829	-0.888	8.697	-29.403	-29.403	0.000	0.000	0.000	0.000
155	A	340	GLY	0	-0.047	-0.023	5.433	-0.308	-0.308	0.000	0.000	0.000	0.000
158	A	343	SER	0	0.036	0.023	5.586	2.859	2.859	0.000	0.000	0.000	0.000
159	A	344	THR	0	0.007	-0.019	6.543	-0.482	-0.482	0.000	0.000	0.000	0.000
160	A	345	ASP	-1	-0.952	-0.955	9.246	-15.798	-15.798	0.000	0.000	0.000	0.000
161	A	346	PHE	0	0.058	0.021	10.370	0.635	0.635	0.000	0.000	0.000	0.000
162	A	347	LYS	1	0.815	0.906	10.929	20.924	20.924	0.000	0.000	0.000	0.000
163	A	348	THR	0	0.059	0.028	16.509	0.319	0.319	0.000	0.000	0.000	0.000
164	A	349	THR	0	-0.006	0.013	17.528	0.358	0.358	0.000	0.000	0.000	0.000
165	A	350	ARG	1	0.923	0.940	19.607	10.808	10.808	0.000	0.000	0.000	0.000
166	A	351	SER	0	-0.005	-0.008	22.971	0.107	0.107	0.000	0.000	0.000	0.000
167	A	352	ARG	1	0.954	0.958	24.075	10.208	10.208	0.000	0.000	0.000	0.000
168	A	353	GLU	-1	-0.776	-0.867	24.555	-11.200	-11.200	0.000	0.000	0.000	0.000
169	A	354	GLN	0	-0.063	-0.019	21.346	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	355	VAL	0	0.016	0.001	19.724	-0.613	-0.613	0.000	0.000	0.000	0.000
171	A	356	LEU	0	0.003	0.011	19.699	-0.644	-0.644	0.000	0.000	0.000	0.000
172	A	357	ARG	1	0.985	0.993	20.895	11.663	11.663	0.000	0.000	0.000	0.000
173	A	358	VAL	0	-0.026	0.003	14.807	-0.511	-0.511	0.000	0.000	0.000	0.000
174	A	359	PHE	0	0.000	-0.019	16.068	-1.067	-1.067	0.000	0.000	0.000	0.000
175	A	360	GLU	-1	-0.919	-0.958	17.791	-13.064	-13.064	0.000	0.000	0.000	0.000
176	A	361	GLU	-1	-0.910	-0.961	14.806	-18.653	-18.653	0.000	0.000	0.000	0.000
177	A	362	PHE	0	-0.056	-0.029	9.991	-0.637	-0.637	0.000	0.000	0.000	0.000
178	A	363	VAL	0	-0.021	-0.027	14.156	-0.925	-0.925	0.000	0.000	0.000	0.000
179	A	364	GLN	0	-0.072	-0.026	14.145	-0.616	-0.616	0.000	0.000	0.000	0.000
180	A	365	GLY	0	0.032	0.019	17.887	0.378	0.378	0.000	0.000	0.000	0.000
181	A	366	ASP	-1	-0.799	-0.865	18.532	-14.908	-14.908	0.000	0.000	0.000	0.000
182	A	367	GLU	-1	-0.800	-0.913	20.551	-12.559	-12.559	0.000	0.000	0.000	0.000
183	A	368	GLU	-1	-0.894	-0.929	21.469	-12.865	-12.865	0.000	0.000	0.000	0.000
184	A	369	VAL	0	-0.023	-0.020	16.084	-0.040	-0.040	0.000	0.000	0.000	0.000
185	A	370	LEU	0	0.027	0.025	19.110	-0.245	-0.245	0.000	0.000	0.000	0.000
186	A	371	ARG	1	0.949	0.979	20.861	12.260	12.260	0.000	0.000	0.000	0.000
187	A	372	ARG	1	0.735	0.853	19.919	14.660	14.660	0.000	0.000	0.000	0.000
188	A	373	TYR	0	-0.025	-0.047	13.297	-0.061	-0.061	0.000	0.000	0.000	0.000
189	A	374	LEU	0	0.007	0.009	19.874	0.173	0.173	0.000	0.000	0.000	0.000
190	A	375	ASN	0	-0.014	-0.017	23.437	0.404	0.404	0.000	0.000	0.000	0.000
191	A	376	ARG	1	0.769	0.875	18.463	15.673	15.673	0.000	0.000	0.000	0.000
192	A	377	LEU	0	0.003	-0.001	19.338	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	378	GLN	0	0.023	0.023	22.742	0.405	0.405	0.000	0.000	0.000	0.000
194	A	379	GLN	0	0.082	0.048	23.761	-0.365	-0.365	0.000	0.000	0.000	0.000
195	A	380	ILE	0	-0.043	-0.015	19.789	0.138	0.138	0.000	0.000	0.000	0.000
196	A	381	ARG	1	0.888	0.919	24.224	10.708	10.708	0.000	0.000	0.000	0.000
197	A	382	ASP	-1	-0.873	-0.939	26.800	-10.222	-10.222	0.000	0.000	0.000	0.000
198	A	383	THR	0	-0.079	-0.065	26.026	0.275	0.275	0.000	0.000	0.000	0.000
199	A	384	LEU	0	-0.052	-0.043	23.130	0.101	0.101	0.000	0.000	0.000	0.000
200	A	385	GLU	-1	-0.822	-0.905	27.323	-9.624	-9.624	0.000	0.000	0.000	0.000
201	A	386	VAL	0	-0.034	-0.009	30.854	0.353	0.353	0.000	0.000	0.000	0.000
202	A	387	SER	0	-0.088	-0.043	27.694	0.090	0.090	0.000	0.000	0.000	0.000
203	A	388	GLU	-1	-0.815	-0.911	29.979	-8.854	-8.854	0.000	0.000	0.000	0.000
204	A	389	PHE	0	-0.065	-0.050	23.253	0.064	0.064	0.000	0.000	0.000	0.000
205	A	390	PHE	0	0.064	0.032	24.233	0.025	0.025	0.000	0.000	0.000	0.000
206	A	391	ARG	1	0.908	0.966	27.595	8.993	8.993	0.000	0.000	0.000	0.000
207	A	392	ARG	1	0.951	0.989	30.618	9.671	9.671	0.000	0.000	0.000	0.000
208	A	393	HIS	0	-0.016	-0.006	26.001	-0.068	-0.068	0.000	0.000	0.000	0.000
209	A	394	GLU	-1	-0.643	-0.797	25.095	-10.816	-10.816	0.000	0.000	0.000	0.000
210	A	395	VAL	0	-0.064	-0.049	21.335	-0.355	-0.355	0.000	0.000	0.000	0.000
211	A	396	ILE	0	0.031	0.022	20.578	-0.192	-0.192	0.000	0.000	0.000	0.000
212	A	397	GLY	0	-0.053	-0.034	17.387	-0.320	-0.320	0.000	0.000	0.000	0.000
213	A	398	SER	0	0.002	0.022	15.562	-0.770	-0.770	0.000	0.000	0.000	0.000
214	A	399	SER	0	-0.043	-0.070	12.713	0.970	0.970	0.000	0.000	0.000	0.000
215	A	400	LEU	0	-0.011	-0.002	14.979	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	401	LEU	0	-0.020	-0.012	8.239	-0.927	-0.927	0.000	0.000	0.000	0.000
217	A	402	PHE	0	0.024	-0.001	12.368	1.209	1.209	0.000	0.000	0.000	0.000
218	A	403	VAL	0	-0.020	-0.009	9.087	-2.716	-2.716	0.000	0.000	0.000	0.000
219	A	404	HIS	0	0.123	0.069	10.973	1.578	1.578	0.000	0.000	0.000	0.000
220	A	405	ASP	-1	-0.751	-0.860	11.199	-22.684	-22.684	0.000	0.000	0.000	0.000
221	A	406	HIS	0	-0.003	-0.010	13.211	2.134	2.134	0.000	0.000	0.000	0.000
222	A	407	CYS	0	-0.078	-0.020	15.896	1.318	1.318	0.000	0.000	0.000	0.000
223	A	408	HIS	1	0.883	0.912	17.275	15.800	15.800	0.000	0.000	0.000	0.000
224	A	409	ARG	1	0.840	0.937	15.339	19.701	19.701	0.000	0.000	0.000	0.000
225	A	410	ALA	0	0.038	0.001	15.317	-0.909	-0.909	0.000	0.000	0.000	0.000
226	A	411	GLY	0	-0.031	-0.002	14.933	1.093	1.093	0.000	0.000	0.000	0.000
227	A	412	VAL	0	0.011	0.011	14.548	-1.139	-1.139	0.000	0.000	0.000	0.000
228	A	413	TRP	0	0.020	0.017	13.440	0.577	0.577	0.000	0.000	0.000	0.000
229	A	414	LEU	0	-0.018	0.008	15.286	-0.740	-0.740	0.000	0.000	0.000	0.000
230	A	415	ILE	0	-0.016	-0.023	10.460	-0.496	-0.496	0.000	0.000	0.000	0.000
231	A	416	ASP	-1	-0.825	-0.914	12.702	-19.619	-19.619	0.000	0.000	0.000	0.000
232	A	417	PHE	0	0.049	0.010	14.679	0.846	0.846	0.000	0.000	0.000	0.000
233	A	418	GLY	0	-0.015	0.007	16.603	0.783	0.783	0.000	0.000	0.000	0.000
234	A	419	LYS	1	0.742	0.851	17.315	14.858	14.858	0.000	0.000	0.000	0.000
235	A	420	THR	0	0.005	0.009	19.784	0.375	0.375	0.000	0.000	0.000	0.000
236	A	421	THR	0	0.005	-0.011	22.035	0.046	0.046	0.000	0.000	0.000	0.000
237	A	422	PRO	0	-0.015	0.003	25.472	0.047	0.047	0.000	0.000	0.000	0.000
238	A	423	LEU	0	0.012	0.011	29.002	0.047	0.047	0.000	0.000	0.000	0.000
239	A	424	PRO	0	-0.027	-0.018	31.837	0.014	0.014	0.000	0.000	0.000	0.000
240	A	425	ASP	-1	-0.875	-0.945	35.249	-8.171	-8.171	0.000	0.000	0.000	0.000
241	A	426	GLY	0	-0.040	-0.009	37.426	0.165	0.165	0.000	0.000	0.000	0.000
242	A	427	GLN	0	-0.041	-0.015	35.181	0.067	0.067	0.000	0.000	0.000	0.000
243	A	428	ILE	0	-0.042	-0.032	33.730	-0.232	-0.232	0.000	0.000	0.000	0.000
244	A	429	LEU	0	-0.050	-0.002	28.605	0.116	0.116	0.000	0.000	0.000	0.000
245	A	430	ASP	-1	-0.834	-0.922	32.181	-9.062	-9.062	0.000	0.000	0.000	0.000
246	A	431	HIS	1	0.736	0.838	26.882	10.756	10.756	0.000	0.000	0.000	0.000
247	A	432	ARG	1	0.718	0.813	28.615	9.538	9.538	0.000	0.000	0.000	0.000
248	A	433	ARG	1	0.839	0.917	31.224	8.681	8.681	0.000	0.000	0.000	0.000
249	A	434	PRO	0	0.020	-0.001	31.301	-0.287	-0.287	0.000	0.000	0.000	0.000
250	A	435	TRP	0	-0.022	-0.025	28.516	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	436	GLU	-1	-0.937	-0.973	30.651	-7.893	-7.893	0.000	0.000	0.000	0.000
252	A	437	GLU	-1	-0.815	-0.880	31.781	-9.090	-9.090	0.000	0.000	0.000	0.000
253	A	438	GLY	0	0.025	0.009	32.713	0.292	0.292	0.000	0.000	0.000	0.000
254	A	439	ASN	0	-0.009	-0.013	32.218	-0.186	-0.186	0.000	0.000	0.000	0.000
255	A	440	ARG	1	0.789	0.864	27.803	10.097	10.097	0.000	0.000	0.000	0.000
256	A	441	GLU	-1	-0.714	-0.851	28.741	-9.945	-9.945	0.000	0.000	0.000	0.000
257	A	442	ASP	-1	-0.743	-0.851	24.175	-11.558	-11.558	0.000	0.000	0.000	0.000
258	A	443	GLY	0	0.045	0.039	25.097	-0.323	-0.323	0.000	0.000	0.000	0.000
259	A	444	TYR	0	0.023	-0.012	19.443	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	445	LEU	0	-0.024	-0.018	24.377	-0.375	-0.375	0.000	0.000	0.000	0.000
261	A	446	LEU	0	0.012	0.027	26.998	0.068	0.068	0.000	0.000	0.000	0.000
262	A	447	GLY	0	0.031	0.005	23.578	-0.051	-0.051	0.000	0.000	0.000	0.000
263	A	448	LEU	0	-0.019	-0.028	22.322	-0.246	-0.246	0.000	0.000	0.000	0.000
264	A	449	ASP	-1	-0.783	-0.836	24.232	-10.346	-10.346	0.000	0.000	0.000	0.000
265	A	450	ASN	0	-0.037	-0.024	25.649	0.342	0.342	0.000	0.000	0.000	0.000
266	A	451	LEU	0	-0.038	-0.009	19.000	-0.095	-0.095	0.000	0.000	0.000	0.000
267	A	452	ILE	0	-0.002	-0.001	23.114	-0.151	-0.151	0.000	0.000	0.000	0.000
268	A	453	GLY	0	0.027	0.012	25.137	0.136	0.136	0.000	0.000	0.000	0.000
269	A	454	ILE	0	-0.073	-0.030	22.555	0.302	0.302	0.000	0.000	0.000	0.000
270	A	455	LEU	0	0.040	0.006	18.992	0.000	0.000	0.000	0.000	0.000	0.000
271	A	456	ALA	0	0.010	0.004	23.349	0.091	0.091	0.000	0.000	0.000	0.000
272	A	457	SER	0	-0.043	-0.031	26.969	0.392	0.392	0.000	0.000	0.000	0.000
273	A	458	LEU	0	-0.039	-0.024	20.766	0.119	0.119	0.000	0.000	0.000	0.000
274	A	459	ALA	0	-0.015	-0.015	25.260	-0.077	-0.077	0.000	0.000	0.000	0.000
275	A	460	GLU	-1	-0.997	-0.978	26.390	-9.490	-9.490	0.000	0.000	0.000	0.000
276	A	461	ARG	0	-0.132	-0.078	26.926	0.558	0.558	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:186:MET)