FMO DATABASE

FMODB ID: 7287K

Calculation Name: 5TUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TUB

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1U7

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5738855.853514
FMO2-HF: Nuclear repulsion	5595451.953341
FMO2-HF: Total energy	-143403.900173
FMO2-MP2: Total energy	-143810.612393

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:317:PHE)

Summations of interaction energy for fragment #1(A:317:PHE)

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.
-8.68	-2.478	4.862	-3.578	-7.486	0.005

Interaction energy analysis for fragmet #1(A:317:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.011

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	319	VAL	0	-0.041	-0.026	2.525	-1.828	1.036	0.667	-1.376	-2.155	0.004
4	A	320	ILE	0	-0.017	-0.015	2.687	-0.575	0.546	0.244	-0.280	-1.085	-0.001
5	A	321	THR	0	-0.021	-0.002	5.429	0.363	0.363	0.000	0.000	0.000	0.000
6	A	322	ARG	1	0.817	0.908	7.865	0.418	0.418	0.000	0.000	0.000	0.000
7	A	323	ILE	0	-0.065	-0.019	7.796	0.039	0.039	0.000	0.000	0.000	0.000
8	A	324	ASP	-1	-0.884	-0.949	10.098	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	325	LEU	0	-0.038	-0.016	10.802	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	326	GLY	0	0.023	0.017	14.243	0.017	0.017	0.000	0.000	0.000	0.000
11	A	327	ILE	0	0.006	-0.010	17.876	0.010	0.010	0.000	0.000	0.000	0.000
12	A	328	ARG	1	0.828	0.902	16.531	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	329	PRO	0	-0.072	-0.030	20.389	0.002	0.002	0.000	0.000	0.000	0.000
14	A	330	GLU	-1	-0.888	-0.947	23.410	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	331	ILE	0	-0.058	-0.028	23.536	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	332	GLN	0	0.010	0.011	27.005	0.003	0.003	0.000	0.000	0.000	0.000
17	A	333	ARG	1	0.845	0.907	26.663	0.016	0.016	0.000	0.000	0.000	0.000
18	A	334	GLY	0	-0.035	-0.022	31.036	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	335	GLU	-1	-0.886	-0.951	34.222	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	336	PRO	0	-0.048	-0.005	36.213	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	337	VAL	0	-0.019	-0.015	36.200	0.000	0.000	0.000	0.000	0.000	0.000
22	A	338	SER	0	0.080	0.033	38.731	0.000	0.000	0.000	0.000	0.000	0.000
23	A	339	ILE	0	0.048	-0.012	42.374	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	340	GLU	-1	-0.958	-0.952	44.728	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	341	ARG	1	0.930	0.954	38.423	0.021	0.021	0.000	0.000	0.000	0.000
26	A	342	TRP	0	0.053	0.009	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	343	SER	0	-0.028	-0.035	41.830	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	344	GLN	0	-0.016	0.014	43.335	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	345	CYS	0	-0.050	-0.022	39.373	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	346	MET	0	-0.085	-0.014	41.212	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	347	ASP	-1	-0.806	-0.914	43.308	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	348	ALA	0	-0.032	-0.020	45.736	0.001	0.001	0.000	0.000	0.000	0.000
33	A	349	GLU	-1	-0.879	-0.915	46.852	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	350	GLY	0	-0.011	-0.021	45.784	0.000	0.000	0.000	0.000	0.000	0.000
35	A	351	LYS	1	0.880	0.937	42.145	0.025	0.025	0.000	0.000	0.000	0.000
36	A	352	VAL	0	0.002	0.019	36.961	0.001	0.001	0.000	0.000	0.000	0.000
37	A	353	LEU	0	-0.017	-0.009	39.352	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	354	ASP	-1	-0.826	-0.924	34.990	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	355	PRO	0	0.021	-0.002	33.409	0.000	0.000	0.000	0.000	0.000	0.000
40	A	356	GLU	-1	-0.780	-0.875	28.815	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	357	ASN	0	-0.105	-0.041	31.007	0.000	0.000	0.000	0.000	0.000	0.000
42	A	358	VAL	0	0.004	-0.005	33.417	0.001	0.001	0.000	0.000	0.000	0.000
43	A	359	LYS	1	0.870	0.928	27.894	0.053	0.053	0.000	0.000	0.000	0.000
44	A	360	LYS	1	0.950	0.972	28.822	0.040	0.040	0.000	0.000	0.000	0.000
45	A	361	LEU	0	-0.064	-0.031	30.397	0.002	0.002	0.000	0.000	0.000	0.000
46	A	362	ILE	0	0.006	-0.003	30.847	0.002	0.002	0.000	0.000	0.000	0.000
47	A	363	PHE	0	-0.049	0.000	23.968	0.002	0.002	0.000	0.000	0.000	0.000
48	A	364	ARG	1	0.961	0.975	28.519	0.031	0.031	0.000	0.000	0.000	0.000
49	A	365	GLY	0	0.051	0.040	30.311	0.002	0.002	0.000	0.000	0.000	0.000
50	A	366	GLY	0	0.037	0.033	32.512	0.002	0.002	0.000	0.000	0.000	0.000
51	A	367	LEU	0	-0.072	-0.043	33.308	0.000	0.000	0.000	0.000	0.000	0.000
52	A	368	CYS	0	-0.047	-0.006	36.413	0.002	0.002	0.000	0.000	0.000	0.000
53	A	369	HIS	0	0.103	0.034	39.763	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	370	ALA	0	-0.003	0.004	40.769	0.000	0.000	0.000	0.000	0.000	0.000
55	A	371	VAL	0	0.017	-0.004	40.086	0.000	0.000	0.000	0.000	0.000	0.000
56	A	372	ARG	1	0.838	0.908	35.661	0.014	0.014	0.000	0.000	0.000	0.000
57	A	373	LYS	1	0.842	0.910	38.180	0.015	0.015	0.000	0.000	0.000	0.000
58	A	374	LEU	0	-0.041	-0.019	40.060	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	375	THR	0	0.021	-0.018	36.178	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	376	TRP	0	0.034	0.014	33.316	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	377	LYS	1	0.870	0.950	34.326	0.021	0.021	0.000	0.000	0.000	0.000
62	A	378	PHE	0	-0.019	-0.004	34.967	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	379	LEU	0	-0.032	-0.005	30.008	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	380	LEU	0	-0.016	-0.008	29.797	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	381	ASN	0	-0.049	-0.025	28.510	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	382	TYR	0	-0.041	-0.033	32.776	0.000	0.000	0.000	0.000	0.000	0.000
67	A	383	PHE	0	-0.075	-0.056	36.163	0.002	0.002	0.000	0.000	0.000	0.000
68	A	384	PRO	0	0.083	0.036	35.301	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	385	TRP	0	0.045	0.016	31.474	0.004	0.004	0.000	0.000	0.000	0.000
70	A	386	ASP	-1	-0.915	-0.945	36.188	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	387	SER	0	-0.034	-0.013	38.395	0.002	0.002	0.000	0.000	0.000	0.000
72	A	388	SER	0	0.011	-0.024	40.994	0.001	0.001	0.000	0.000	0.000	0.000
73	A	389	LYS	1	0.980	0.970	44.467	0.018	0.018	0.000	0.000	0.000	0.000
74	A	390	GLU	-1	-0.793	-0.861	46.748	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	391	ASP	-1	-0.801	-0.859	43.408	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	392	ARG	1	0.825	0.873	41.389	0.026	0.026	0.000	0.000	0.000	0.000
77	A	393	ARG	1	0.781	0.864	44.433	0.020	0.020	0.000	0.000	0.000	0.000
78	A	394	LEU	0	-0.015	-0.009	46.852	0.001	0.001	0.000	0.000	0.000	0.000
79	A	395	LEU	0	-0.026	-0.003	39.438	0.000	0.000	0.000	0.000	0.000	0.000
80	A	396	ILE	0	0.041	0.008	43.705	0.000	0.000	0.000	0.000	0.000	0.000
81	A	397	LYS	1	0.842	0.932	44.881	0.021	0.021	0.000	0.000	0.000	0.000
82	A	398	ARG	1	0.912	0.954	39.520	0.032	0.032	0.000	0.000	0.000	0.000
83	A	399	LYS	1	0.833	0.905	37.581	0.035	0.035	0.000	0.000	0.000	0.000
84	A	400	THR	0	0.020	0.004	42.787	0.000	0.000	0.000	0.000	0.000	0.000
85	A	401	ASP	-1	-0.846	-0.912	45.514	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	402	GLU	-1	-0.899	-0.936	40.404	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	403	TYR	0	0.000	-0.024	40.482	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	404	PHE	0	0.035	-0.003	43.057	0.000	0.000	0.000	0.000	0.000	0.000
89	A	405	ARG	1	0.924	0.972	41.775	0.029	0.029	0.000	0.000	0.000	0.000
90	A	406	MET	0	-0.001	0.000	38.800	0.000	0.000	0.000	0.000	0.000	0.000
91	A	407	LYS	1	0.793	0.893	43.192	0.019	0.019	0.000	0.000	0.000	0.000
92	A	408	LEU	0	0.000	-0.001	44.521	0.001	0.001	0.000	0.000	0.000	0.000
93	A	409	GLN	0	-0.027	-0.001	42.551	0.000	0.000	0.000	0.000	0.000	0.000
94	A	410	TRP	0	0.060	0.023	42.330	0.001	0.001	0.000	0.000	0.000	0.000
95	A	411	LYS	1	0.768	0.884	44.600	0.017	0.017	0.000	0.000	0.000	0.000
96	A	412	SER	0	-0.076	-0.047	47.711	0.001	0.001	0.000	0.000	0.000	0.000
97	A	413	VAL	0	-0.042	-0.004	45.447	0.000	0.000	0.000	0.000	0.000	0.000
98	A	414	SER	0	0.008	-0.005	48.830	0.001	0.001	0.000	0.000	0.000	0.000
99	A	415	GLU	-1	-0.810	-0.907	49.957	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	416	GLU	-1	-0.849	-0.923	50.639	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	417	GLN	0	-0.006	-0.001	47.873	0.000	0.000	0.000	0.000	0.000	0.000
102	A	418	GLU	-1	-0.813	-0.890	45.302	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	419	LYS	1	0.829	0.907	45.507	0.011	0.011	0.000	0.000	0.000	0.000
104	A	420	ARG	1	0.814	0.889	46.277	0.014	0.014	0.000	0.000	0.000	0.000
105	A	421	ASN	0	-0.013	0.009	41.173	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	422	THR	0	0.074	0.022	40.167	0.000	0.000	0.000	0.000	0.000	0.000
107	A	423	ARG	1	0.986	1.004	31.741	0.040	0.040	0.000	0.000	0.000	0.000
108	A	424	LEU	0	0.003	0.007	37.723	0.000	0.000	0.000	0.000	0.000	0.000
109	A	425	LYS	1	0.892	0.942	40.025	0.015	0.015	0.000	0.000	0.000	0.000
110	A	426	ASP	-1	-0.907	-0.962	37.062	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	427	TYR	0	-0.030	-0.023	33.193	0.001	0.001	0.000	0.000	0.000	0.000
112	A	428	LYS	1	0.900	0.939	37.169	0.015	0.015	0.000	0.000	0.000	0.000
113	A	429	SER	0	-0.040	-0.004	39.264	0.001	0.001	0.000	0.000	0.000	0.000
114	A	430	LEU	0	-0.022	-0.017	33.258	0.002	0.002	0.000	0.000	0.000	0.000
115	A	431	ILE	0	0.018	0.015	36.765	0.001	0.001	0.000	0.000	0.000	0.000
116	A	432	GLU	-1	-0.883	-0.943	38.110	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	433	LYS	1	0.828	0.912	34.639	0.013	0.013	0.000	0.000	0.000	0.000
118	A	434	ASP	-1	-0.767	-0.860	33.690	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	435	VAL	0	-0.017	0.010	37.104	0.001	0.001	0.000	0.000	0.000	0.000
120	A	436	ASN	0	-0.063	-0.030	39.603	0.001	0.001	0.000	0.000	0.000	0.000
121	A	437	ARG	1	0.843	0.927	34.159	0.009	0.009	0.000	0.000	0.000	0.000
122	A	438	THR	0	0.045	-0.009	36.848	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	439	ASP	-1	-0.777	-0.869	36.252	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	440	ARG	1	0.903	0.940	39.095	0.006	0.006	0.000	0.000	0.000	0.000
125	A	441	THR	0	0.019	0.014	40.628	0.000	0.000	0.000	0.000	0.000	0.000
126	A	442	ASN	0	-0.029	0.005	39.409	0.000	0.000	0.000	0.000	0.000	0.000
127	A	443	PRO	0	0.071	0.013	42.687	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	444	PHE	0	-0.064	-0.014	42.754	0.000	0.000	0.000	0.000	0.000	0.000
129	A	445	TYR	0	-0.015	-0.024	39.006	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	446	GLU	-1	-0.937	-0.944	44.246	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	447	GLY	0	0.003	-0.017	46.892	0.000	0.000	0.000	0.000	0.000	0.000
132	A	448	HIS	0	-0.064	-0.027	50.004	0.000	0.000	0.000	0.000	0.000	0.000
133	A	449	GLU	-1	-0.901	-0.948	51.045	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	450	ASN	0	-0.047	-0.035	46.229	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	451	PRO	0	0.089	0.024	47.911	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	452	GLY	0	0.054	0.026	44.603	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	453	LEU	0	-0.013	-0.012	42.297	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	454	ILE	0	0.016	0.018	43.388	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	455	LEU	0	-0.024	-0.009	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	456	LEU	0	-0.004	0.002	37.722	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	457	HIS	0	-0.007	-0.011	39.443	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	458	ASP	-1	-0.766	-0.882	40.949	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	459	ILE	0	-0.021	0.004	37.323	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	460	LEU	0	-0.002	-0.003	34.501	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	461	MET	0	0.037	0.021	37.085	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	462	THR	0	-0.050	-0.027	39.416	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	463	TYR	0	-0.059	-0.031	30.058	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	464	CYS	0	-0.027	-0.008	35.256	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	465	MET	0	-0.068	-0.026	36.350	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	466	TYR	0	-0.097	-0.060	31.981	0.001	0.001	0.000	0.000	0.000	0.000
151	A	467	ASP	-1	-0.770	-0.855	29.737	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	468	PHE	0	0.006	-0.004	33.298	0.001	0.001	0.000	0.000	0.000	0.000
153	A	469	ASP	-1	-0.899	-0.948	29.731	-0.047	-0.047	0.000	0.000	0.000	0.000
154	A	470	LEU	0	-0.066	-0.014	26.356	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	471	GLY	0	0.004	-0.004	29.797	0.002	0.002	0.000	0.000	0.000	0.000
156	A	472	TYR	0	-0.055	-0.074	32.199	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	473	ILE	0	0.002	0.002	26.472	0.001	0.001	0.000	0.000	0.000	0.000
158	A	474	GLN	0	0.017	-0.017	29.874	0.002	0.002	0.000	0.000	0.000	0.000
159	A	475	GLY	0	0.012	0.017	28.586	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	476	MET	0	0.042	0.039	28.682	0.000	0.000	0.000	0.000	0.000	0.000
161	A	477	SER	0	0.028	0.011	30.464	0.000	0.000	0.000	0.000	0.000	0.000
162	A	478	ASP	-1	-0.807	-0.895	30.618	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	479	LEU	0	-0.012	-0.002	26.387	0.001	0.001	0.000	0.000	0.000	0.000
164	A	480	LEU	0	-0.003	0.016	30.727	0.000	0.000	0.000	0.000	0.000	0.000
165	A	481	SER	0	-0.030	-0.014	34.065	0.001	0.001	0.000	0.000	0.000	0.000
166	A	482	PRO	0	0.011	0.005	32.625	0.001	0.001	0.000	0.000	0.000	0.000
167	A	483	ILE	0	0.031	0.025	31.478	0.000	0.000	0.000	0.000	0.000	0.000
168	A	484	LEU	0	-0.019	-0.014	35.772	0.000	0.000	0.000	0.000	0.000	0.000
169	A	485	TYR	0	-0.009	0.004	38.652	0.001	0.001	0.000	0.000	0.000	0.000
170	A	486	VAL	0	-0.013	0.007	36.807	0.001	0.001	0.000	0.000	0.000	0.000
171	A	487	MET	0	-0.016	-0.020	36.716	0.000	0.000	0.000	0.000	0.000	0.000
172	A	488	GLU	-1	-0.908	-0.932	40.976	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	489	ASN	0	-0.023	-0.026	43.000	0.001	0.001	0.000	0.000	0.000	0.000
174	A	490	GLU	-1	-0.738	-0.823	42.303	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	491	VAL	0	0.018	0.008	41.574	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	492	ASP	-1	-0.811	-0.894	40.441	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	493	ALA	0	0.020	0.011	38.073	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	494	PHE	0	0.049	0.016	36.582	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	495	TRP	0	0.047	0.005	35.706	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	496	CYS	0	-0.056	-0.012	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	497	PHE	0	0.022	0.002	31.296	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	498	VAL	0	-0.011	0.003	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	499	ALA	0	0.031	0.028	29.849	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	500	PHE	0	-0.039	-0.024	25.893	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	501	ILE	0	0.026	0.003	26.331	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	502	GLU	-1	-0.885	-0.944	25.388	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	503	GLN	0	-0.079	-0.031	22.933	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	504	MET	0	-0.033	-0.016	21.132	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	505	HIS	1	0.796	0.890	21.740	0.069	0.069	0.000	0.000	0.000	0.000
190	A	506	CYS	0	0.007	-0.002	18.561	0.000	0.000	0.000	0.000	0.000	0.000
191	A	507	ASN	0	-0.068	-0.047	18.566	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	508	PHE	0	0.013	-0.021	20.541	0.006	0.006	0.000	0.000	0.000	0.000
193	A	509	GLU	-1	-0.858	-0.897	21.987	-0.092	-0.092	0.000	0.000	0.000	0.000
194	A	510	GLU	-1	-0.935	-0.975	23.063	-0.052	-0.052	0.000	0.000	0.000	0.000
195	A	511	GLN	0	-0.061	-0.026	20.241	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	512	MET	0	0.018	0.012	19.837	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	513	GLN	0	0.009	-0.004	14.928	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	514	GLY	0	0.029	-0.001	14.670	0.009	0.009	0.000	0.000	0.000	0.000
199	A	515	MET	0	0.019	0.032	15.808	0.013	0.013	0.000	0.000	0.000	0.000
200	A	516	LYS	1	0.980	0.990	13.235	0.125	0.125	0.000	0.000	0.000	0.000
201	A	517	THR	0	0.007	0.016	10.575	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	518	GLU	-1	-0.680	-0.786	10.726	-0.085	-0.085	0.000	0.000	0.000	0.000
203	A	519	LEU	0	-0.010	0.002	12.289	0.035	0.035	0.000	0.000	0.000	0.000
204	A	520	SER	0	-0.032	-0.024	7.398	0.038	0.038	0.000	0.000	0.000	0.000
205	A	521	GLN	0	-0.012	-0.012	7.643	0.180	0.180	0.000	0.000	0.000	0.000
206	A	522	LEU	0	0.010	0.005	8.995	0.110	0.110	0.000	0.000	0.000	0.000
207	A	523	SER	0	0.055	0.028	7.788	0.121	0.121	0.000	0.000	0.000	0.000
208	A	524	THR	0	-0.054	-0.032	3.947	-0.267	0.269	0.022	-0.121	-0.437	0.001
209	A	525	LEU	0	-0.032	-0.018	6.299	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	526	LEU	0	0.005	-0.011	8.905	-0.063	-0.063	0.000	0.000	0.000	0.000
211	A	527	LYS	1	0.822	0.928	2.030	-6.684	-5.622	2.484	-1.137	-2.409	0.000
212	A	528	LEU	0	-0.034	-0.016	5.850	-0.200	-0.200	0.000	0.000	0.000	0.000
213	A	529	LEU	0	-0.044	-0.014	6.812	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	530	ASP	-1	-0.825	-0.895	10.583	0.120	0.120	0.000	0.000	0.000	0.000
215	A	531	LEU	0	0.070	0.038	6.016	0.055	0.055	0.000	0.000	0.000	0.000
216	A	532	GLY	0	0.025	0.015	9.029	0.106	0.106	0.000	0.000	0.000	0.000
217	A	533	PHE	0	0.029	-0.015	12.135	0.016	0.016	0.000	0.000	0.000	0.000
218	A	534	TRP	0	0.014	-0.005	5.874	0.212	0.212	0.000	0.000	0.000	0.000
219	A	535	ASN	0	-0.002	-0.023	8.383	0.091	0.091	0.000	0.000	0.000	0.000
220	A	536	TYR	0	-0.007	0.010	10.883	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	537	LEU	0	-0.009	-0.014	12.450	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	538	GLU	-1	-0.915	-0.961	8.981	0.360	0.360	0.000	0.000	0.000	0.000
223	A	539	SER	0	-0.080	-0.030	12.336	-0.032	-0.032	0.000	0.000	0.000	0.000
224	A	540	GLN	0	-0.050	-0.023	15.524	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	541	GLU	-1	-0.979	-0.976	14.836	0.123	0.123	0.000	0.000	0.000	0.000
226	A	542	SER	0	-0.088	-0.058	15.470	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	543	GLY	0	0.052	0.043	11.368	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	544	TYR	0	-0.046	-0.023	9.870	-0.034	-0.034	0.000	0.000	0.000	0.000
229	A	545	LEU	0	0.018	0.013	11.501	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	546	TYR	0	0.023	-0.009	14.882	-0.027	-0.027	0.000	0.000	0.000	0.000
231	A	547	PHE	0	0.012	-0.003	15.981	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	548	CYS	0	-0.016	0.004	17.013	0.004	0.004	0.000	0.000	0.000	0.000
233	A	549	PHE	0	0.021	0.012	18.508	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	550	ARG	1	0.794	0.844	20.174	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	551	TRP	0	0.016	0.008	19.178	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	552	LEU	0	0.045	0.027	15.901	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	553	LEU	0	0.018	0.020	20.368	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	554	ILE	0	-0.030	-0.018	22.575	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	555	ARG	1	0.827	0.871	19.097	0.058	0.058	0.000	0.000	0.000	0.000
240	A	556	PHE	0	0.033	-0.016	20.322	0.000	0.000	0.000	0.000	0.000	0.000
241	A	557	LYS	1	0.800	0.914	25.764	0.015	0.015	0.000	0.000	0.000	0.000
242	A	558	ARG	1	0.771	0.865	28.507	0.007	0.007	0.000	0.000	0.000	0.000
243	A	559	GLU	-1	-0.809	-0.872	25.613	0.013	0.013	0.000	0.000	0.000	0.000
244	A	560	PHE	0	0.018	0.007	26.384	0.002	0.002	0.000	0.000	0.000	0.000
245	A	561	ASN	0	0.060	0.042	31.609	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	562	PHE	0	0.009	0.005	34.121	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	563	GLN	0	0.008	-0.013	35.280	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	564	ASP	-1	-0.827	-0.916	32.216	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	565	THR	0	-0.034	-0.028	29.986	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	566	LEU	0	-0.045	-0.013	30.732	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	567	ARG	1	0.869	0.949	30.998	0.011	0.011	0.000	0.000	0.000	0.000
252	A	568	LEU	0	0.016	0.008	25.142	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	569	TRP	0	-0.015	-0.034	26.995	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	570	GLU	-1	-0.753	-0.851	28.043	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	571	VAL	0	0.014	0.006	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	572	MET	0	-0.033	0.004	22.499	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	573	TRP	0	0.010	-0.002	24.343	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	574	THR	0	-0.082	-0.049	26.362	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	575	GLY	0	-0.019	-0.010	22.670	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	576	LEU	0	-0.059	0.003	22.288	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	577	PRO	0	-0.032	-0.027	20.252	0.004	0.004	0.000	0.000	0.000	0.000
262	A	578	CYS	0	-0.069	-0.029	15.996	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	579	GLN	0	0.014	0.016	15.109	0.000	0.000	0.000	0.000	0.000	0.000
264	A	580	ASN	0	-0.032	-0.022	13.374	0.010	0.010	0.000	0.000	0.000	0.000
265	A	581	PHE	0	0.070	0.022	15.761	0.010	0.010	0.000	0.000	0.000	0.000
266	A	582	HIS	0	0.016	-0.012	17.254	0.020	0.020	0.000	0.000	0.000	0.000
267	A	583	LEU	0	0.052	0.019	12.061	0.013	0.013	0.000	0.000	0.000	0.000
268	A	584	LEU	0	0.025	0.007	13.706	0.024	0.024	0.000	0.000	0.000	0.000
269	A	585	ILE	0	0.012	0.018	16.739	0.009	0.009	0.000	0.000	0.000	0.000
270	A	586	CYS	0	-0.041	-0.001	16.794	0.003	0.003	0.000	0.000	0.000	0.000
271	A	587	CYS	0	-0.035	-0.021	14.046	0.021	0.021	0.000	0.000	0.000	0.000
272	A	588	ALA	0	-0.031	-0.014	16.495	0.004	0.004	0.000	0.000	0.000	0.000
273	A	589	ILE	0	-0.023	-0.014	19.720	0.002	0.002	0.000	0.000	0.000	0.000
274	A	590	LEU	0	0.012	-0.001	15.670	0.003	0.003	0.000	0.000	0.000	0.000
275	A	591	ASP	-1	-0.840	-0.881	17.740	0.051	0.051	0.000	0.000	0.000	0.000
276	A	592	SER	0	-0.025	-0.048	18.689	0.001	0.001	0.000	0.000	0.000	0.000
277	A	593	GLU	-1	-0.785	-0.842	21.051	0.046	0.046	0.000	0.000	0.000	0.000
278	A	594	LYS	1	0.852	0.933	15.369	-0.089	-0.089	0.000	0.000	0.000	0.000
279	A	595	GLN	0	-0.029	-0.030	18.790	0.006	0.006	0.000	0.000	0.000	0.000
280	A	596	LYS	1	0.899	0.936	21.174	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	597	ILE	0	0.009	0.017	19.022	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	598	MET	0	-0.035	-0.007	16.459	0.014	0.014	0.000	0.000	0.000	0.000
283	A	599	GLU	-1	-0.911	-0.948	20.110	0.072	0.072	0.000	0.000	0.000	0.000
284	A	600	ASN	0	-0.074	-0.048	23.556	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	601	HIS	0	-0.035	-0.006	20.968	0.001	0.001	0.000	0.000	0.000	0.000
286	A	602	TYR	0	-0.075	-0.049	22.187	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	603	GLY	0	0.136	0.084	20.750	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	604	PHE	0	0.008	-0.012	18.617	-0.011	-0.011	0.000	0.000	0.000	0.000
289	A	605	ASN	0	-0.061	-0.044	21.295	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	606	GLU	-1	-0.818	-0.912	24.943	0.058	0.058	0.000	0.000	0.000	0.000
291	A	607	ILE	0	-0.014	0.003	18.677	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	608	LEU	0	0.004	0.002	22.845	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	609	LYS	1	0.815	0.906	24.154	-0.046	-0.046	0.000	0.000	0.000	0.000
294	A	610	HIS	0	-0.005	-0.009	24.180	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	611	ILE	0	0.012	-0.003	20.290	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	612	ASN	0	-0.040	-0.027	24.883	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	613	GLU	-1	-0.875	-0.910	28.087	0.030	0.030	0.000	0.000	0.000	0.000
298	A	614	LEU	0	-0.018	-0.008	23.898	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	615	SER	0	-0.008	0.002	28.349	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	616	LEU	0	-0.075	-0.039	30.308	0.000	0.000	0.000	0.000	0.000	0.000
301	A	617	LYS	1	0.890	0.960	30.508	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	618	LEU	0	-0.008	0.005	25.900	0.002	0.002	0.000	0.000	0.000	0.000
303	A	619	ASP	-1	-0.785	-0.889	29.379	0.000	0.000	0.000	0.000	0.000	0.000
304	A	620	VAL	0	-0.001	-0.008	28.642	0.000	0.000	0.000	0.000	0.000	0.000
305	A	621	GLU	-1	-0.857	-0.952	27.950	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	622	GLU	-1	-0.918	-0.940	27.223	0.010	0.010	0.000	0.000	0.000	0.000
307	A	623	VAL	0	-0.039	-0.020	23.171	0.001	0.001	0.000	0.000	0.000	0.000
308	A	624	LEU	0	-0.008	-0.021	23.451	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	625	CYS	0	-0.027	-0.004	24.490	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	626	LYS	1	0.881	0.930	20.958	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	627	ALA	0	-0.001	0.009	19.464	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	628	GLU	-1	-0.834	-0.926	19.286	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	629	ALA	0	0.005	0.001	20.623	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	630	ILE	0	0.002	-0.005	14.583	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	631	TYR	0	0.053	0.007	15.800	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	632	CYS	0	-0.056	-0.025	16.772	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	633	GLN	0	-0.049	-0.040	15.461	0.000	0.000	0.000	0.000	0.000	0.000
318	A	634	MET	0	0.019	0.013	10.706	-0.021	-0.021	0.000	0.000	0.000	0.000
319	A	635	MET	0	-0.008	0.015	13.980	-0.016	-0.016	0.000	0.000	0.000	0.000
320	A	636	LYS	1	0.864	0.944	15.991	0.045	0.045	0.000	0.000	0.000	0.000
321	A	637	CYS	0	-0.063	-0.014	12.150	0.007	0.007	0.000	0.000	0.000	0.000
322	A	638	LYS	1	0.941	0.963	14.006	0.067	0.067	0.000	0.000	0.000	0.000
323	A	639	ASP	-1	-0.848	-0.901	11.368	-0.233	-0.233	0.000	0.000	0.000	0.000
324	A	640	LEU	0	0.040	0.019	8.591	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	641	PRO	0	-0.005	0.005	3.848	-0.176	0.015	0.000	-0.026	-0.165	0.000
326	A	642	GLN	0	-0.010	-0.035	5.965	0.087	0.087	0.000	0.000	0.000	0.000
327	A	643	ALA	0	0.008	0.005	2.371	-0.619	-0.394	1.446	-0.581	-1.090	0.001
328	A	644	VAL	0	0.033	0.012	4.258	0.039	0.242	-0.001	-0.057	-0.145	0.000
329	A	645	GLY	0	0.007	-0.004	6.885	0.042	0.042	0.000	0.000	0.000	0.000
330	A	646	GLU	-1	-0.888	-0.940	7.804	-0.427	-0.427	0.000	0.000	0.000	0.000
331	A	647	ILE	0	-0.050	-0.005	6.486	0.040	0.040	0.000	0.000	0.000	0.000
332	A	648	LEU	0	-0.015	-0.014	10.108	0.031	0.031	0.000	0.000	0.000	0.000
333	A	649	GLY	0	0.076	0.043	12.376	0.018	0.018	0.000	0.000	0.000	0.000
334	A	650	LEU	0	-0.049	-0.018	12.977	0.013	0.013	0.000	0.000	0.000	0.000
335	A	651	LYS	1	0.940	0.980	10.816	0.182	0.182	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:317:PHE)