FMO DATABASE

FMODB ID: RY9V8

Calculation Name: 5FOF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FOF

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4870781.529891
FMO2-HF: Nuclear repulsion	4744821.981838
FMO2-HF: Total energy	-125959.548054
FMO2-MP2: Total energy	-126320.882083

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:258:LEU)

Summations of interaction energy for fragment #1(A:258:LEU)

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.
-7.013	-2.403	3.863	-2.358	-6.115	-0.001

Interaction energy analysis for fragmet #1(A:258:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.005

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	260	PHE	0	0.037	0.013	3.853	-1.490	0.374	-0.021	-0.877	-0.965	0.004
4	A	261	GLN	0	0.076	0.020	6.351	0.085	0.085	0.000	0.000	0.000	0.000
5	A	262	GLY	0	0.017	0.020	8.661	0.050	0.050	0.000	0.000	0.000	0.000
6	A	263	ALA	0	-0.002	-0.009	8.362	0.192	0.192	0.000	0.000	0.000	0.000
7	A	264	MET	0	0.000	-0.008	3.846	-0.521	-0.260	0.000	-0.068	-0.193	0.000
8	A	265	GLY	0	0.085	0.043	4.283	-0.195	0.118	-0.001	-0.078	-0.234	0.000
9	A	266	LYS	1	0.939	0.968	3.980	0.627	0.986	0.000	-0.044	-0.315	0.000
10	A	267	CYS	0	-0.056	-0.030	5.327	0.142	0.229	-0.001	-0.003	-0.083	0.000
11	A	268	GLN	0	-0.022	-0.017	8.399	0.096	0.096	0.000	0.000	0.000	0.000
12	A	269	GLU	-1	-0.789	-0.863	10.363	-0.407	-0.407	0.000	0.000	0.000	0.000
13	A	270	PHE	0	-0.012	-0.015	6.005	0.060	0.060	0.000	0.000	0.000	0.000
14	A	271	THR	0	-0.033	-0.023	12.197	0.059	0.059	0.000	0.000	0.000	0.000
15	A	272	LEU	0	-0.018	-0.001	13.263	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	273	ILE	0	-0.004	-0.014	16.520	0.030	0.030	0.000	0.000	0.000	0.000
17	A	274	LYS	1	0.801	0.893	19.464	0.160	0.160	0.000	0.000	0.000	0.000
18	A	275	ILE	0	-0.044	-0.009	19.962	0.018	0.018	0.000	0.000	0.000	0.000
19	A	276	TYR	0	-0.068	-0.061	22.742	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	277	VAL	0	0.012	-0.005	25.652	0.007	0.007	0.000	0.000	0.000	0.000
21	A	278	HIS	0	-0.028	-0.017	27.601	0.000	0.000	0.000	0.000	0.000	0.000
22	A	279	ASP	-1	-0.829	-0.920	31.071	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	280	TYR	0	0.001	-0.001	31.382	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	281	LYS	1	0.832	0.892	32.427	0.053	0.053	0.000	0.000	0.000	0.000
25	A	282	GLU	-1	-0.914	-0.953	30.953	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	283	PHE	0	-0.002	-0.007	24.552	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	284	TYR	0	-0.025	-0.038	29.607	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.795	-0.860	32.291	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	286	ILE	0	0.037	0.024	26.092	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	287	TYR	0	-0.002	-0.015	27.921	0.000	0.000	0.000	0.000	0.000	0.000
31	A	288	LEU	0	-0.021	-0.027	29.866	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	289	ARG	1	0.708	0.818	27.667	0.069	0.069	0.000	0.000	0.000	0.000
33	A	290	ASN	0	-0.050	-0.060	26.403	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	291	LYS	1	0.918	0.976	29.156	0.080	0.080	0.000	0.000	0.000	0.000
35	A	292	LYS	1	0.897	0.959	31.122	0.060	0.060	0.000	0.000	0.000	0.000
36	A	293	LEU	0	-0.024	0.006	28.465	0.003	0.003	0.000	0.000	0.000	0.000
37	A	302	GLU	-1	-0.934	-0.979	34.701	-0.086	-0.086	0.000	0.000	0.000	0.000
38	A	303	ASN	0	0.001	-0.012	36.659	0.005	0.005	0.000	0.000	0.000	0.000
39	A	304	VAL	0	-0.014	0.025	30.759	0.000	0.000	0.000	0.000	0.000	0.000
40	A	305	ASN	0	0.017	0.007	34.171	0.004	0.004	0.000	0.000	0.000	0.000
41	A	306	GLU	-1	-0.760	-0.873	35.287	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	307	ASN	0	-0.003	-0.006	36.068	0.000	0.000	0.000	0.000	0.000	0.000
43	A	308	PHE	0	0.008	0.015	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	309	PHE	0	0.023	-0.007	28.079	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	310	SER	0	-0.077	-0.041	32.900	0.000	0.000	0.000	0.000	0.000	0.000
46	A	311	GLN	0	-0.005	-0.001	35.478	0.003	0.003	0.000	0.000	0.000	0.000
47	A	312	LYS	1	0.805	0.906	30.242	0.113	0.113	0.000	0.000	0.000	0.000
48	A	313	LYS	1	0.926	0.985	28.338	0.112	0.112	0.000	0.000	0.000	0.000
49	A	314	ILE	0	0.029	0.019	25.449	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	315	ILE	0	-0.060	-0.024	21.889	0.007	0.007	0.000	0.000	0.000	0.000
51	A	316	LEU	0	0.037	0.022	19.036	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	317	LEU	0	0.001	0.008	16.917	0.008	0.008	0.000	0.000	0.000	0.000
53	A	318	ALA	0	0.016	0.034	15.676	-0.045	-0.045	0.000	0.000	0.000	0.000
54	A	319	SER	0	0.011	-0.018	11.096	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	320	THR	0	-0.006	-0.018	12.496	0.035	0.035	0.000	0.000	0.000	0.000
56	A	321	LEU	0	0.003	0.002	8.061	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	322	LYS	1	0.816	0.905	12.576	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	323	PRO	0	0.012	0.016	15.831	0.023	0.023	0.000	0.000	0.000	0.000
59	A	324	GLU	-1	-0.725	-0.852	18.215	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	325	THR	0	-0.054	-0.054	18.364	0.017	0.017	0.000	0.000	0.000	0.000
61	A	326	ALA	0	0.012	0.001	20.350	0.006	0.006	0.000	0.000	0.000	0.000
62	A	327	TYR	0	-0.005	-0.018	21.572	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	328	GLY	0	0.056	0.013	23.899	0.004	0.004	0.000	0.000	0.000	0.000
64	A	329	GLN	0	-0.102	-0.042	20.740	0.003	0.003	0.000	0.000	0.000	0.000
65	A	330	ASN	0	0.023	-0.012	22.698	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	331	TYR	0	-0.001	-0.033	21.689	0.007	0.007	0.000	0.000	0.000	0.000
67	A	332	THR	0	0.019	0.011	18.584	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	333	PHE	0	0.004	0.005	15.505	0.013	0.013	0.000	0.000	0.000	0.000
69	A	334	VAL	0	0.064	0.018	14.941	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	335	ASN	0	0.010	-0.008	10.998	0.066	0.066	0.000	0.000	0.000	0.000
71	A	336	PRO	0	-0.013	-0.005	14.362	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	337	GLY	0	0.035	0.013	16.369	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	338	GLU	-1	-0.892	-0.945	12.052	-0.217	-0.217	0.000	0.000	0.000	0.000
74	A	339	TYR	0	-0.014	-0.014	15.209	0.016	0.016	0.000	0.000	0.000	0.000
75	A	340	TYR	0	-0.060	-0.039	13.170	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	341	TYR	0	-0.054	-0.066	16.186	0.037	0.037	0.000	0.000	0.000	0.000
77	A	342	VAL	0	0.022	0.015	18.941	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	343	THR	0	-0.010	-0.028	20.141	0.000	0.000	0.000	0.000	0.000	0.000
79	A	344	LEU	0	0.028	0.013	23.083	0.012	0.012	0.000	0.000	0.000	0.000
80	A	345	GLY	0	0.037	-0.011	23.743	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	346	PHE	0	0.022	0.021	24.759	0.016	0.016	0.000	0.000	0.000	0.000
82	A	347	ASN	0	0.053	0.048	25.006	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	348	LYS	1	0.965	0.973	25.693	0.138	0.138	0.000	0.000	0.000	0.000
84	A	349	GLN	0	-0.030	-0.019	19.576	0.015	0.015	0.000	0.000	0.000	0.000
85	A	350	ARG	1	0.919	0.965	24.182	0.166	0.166	0.000	0.000	0.000	0.000
86	A	351	LEU	0	-0.008	0.005	22.959	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	352	HIS	0	-0.015	-0.012	26.050	0.020	0.020	0.000	0.000	0.000	0.000
88	A	353	TYR	0	0.017	0.006	23.492	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	354	GLY	0	0.042	0.020	27.983	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	355	ASP	-1	-0.819	-0.889	30.939	-0.146	-0.146	0.000	0.000	0.000	0.000
91	A	356	LYS	1	0.781	0.890	25.789	0.162	0.162	0.000	0.000	0.000	0.000
92	A	357	ASN	0	0.026	0.003	22.637	0.006	0.006	0.000	0.000	0.000	0.000
93	A	358	TYR	0	-0.009	-0.006	21.054	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	359	VAL	0	0.011	0.017	21.483	0.016	0.016	0.000	0.000	0.000	0.000
95	A	360	ASN	0	-0.043	-0.049	22.280	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	361	ASN	0	-0.013	-0.013	24.733	0.029	0.029	0.000	0.000	0.000	0.000
97	A	362	VAL	0	0.039	0.024	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	363	MET	0	-0.035	0.005	28.253	0.008	0.008	0.000	0.000	0.000	0.000
99	A	364	THR	0	0.001	-0.039	30.042	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	365	ARG	1	0.908	0.924	30.693	0.110	0.110	0.000	0.000	0.000	0.000
101	A	366	ASP	-1	-0.824	-0.919	31.640	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	367	GLU	-1	-0.763	-0.839	32.957	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	368	ILE	0	-0.028	-0.001	26.924	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	369	ILE	0	-0.044	-0.022	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	370	ASP	-1	-0.892	-0.934	32.187	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	371	SER	0	-0.089	-0.071	31.065	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	372	CYS	0	-0.088	-0.017	27.603	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	373	GLU	-1	-0.818	-0.900	29.453	-0.103	-0.103	0.000	0.000	0.000	0.000
109	A	374	ASN	0	-0.065	-0.044	25.413	0.015	0.015	0.000	0.000	0.000	0.000
110	A	375	VAL	0	0.039	0.020	24.855	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	376	TYR	0	-0.037	-0.031	20.245	0.001	0.001	0.000	0.000	0.000	0.000
112	A	377	ILE	0	0.020	0.009	18.744	0.000	0.000	0.000	0.000	0.000	0.000
113	A	378	CYS	0	-0.042	-0.018	14.624	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	379	SER	0	0.028	0.009	10.143	0.044	0.044	0.000	0.000	0.000	0.000
115	A	380	GLU	-1	-0.745	-0.865	12.559	-0.372	-0.372	0.000	0.000	0.000	0.000
116	A	381	ASN	0	-0.063	-0.046	7.446	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	382	SER	0	-0.029	-0.013	10.254	0.026	0.026	0.000	0.000	0.000	0.000
118	A	383	LEU	0	0.030	0.026	11.922	0.041	0.041	0.000	0.000	0.000	0.000
119	A	384	TYR	0	0.092	0.023	14.633	0.032	0.032	0.000	0.000	0.000	0.000
120	A	385	ASN	0	-0.030	-0.003	9.649	0.072	0.072	0.000	0.000	0.000	0.000
121	A	386	LEU	0	0.034	0.005	13.898	0.034	0.034	0.000	0.000	0.000	0.000
122	A	387	ALA	0	0.000	0.013	16.606	0.034	0.034	0.000	0.000	0.000	0.000
123	A	388	TYR	0	-0.017	-0.010	16.425	0.026	0.026	0.000	0.000	0.000	0.000
124	A	389	GLN	0	-0.033	-0.018	13.423	0.012	0.012	0.000	0.000	0.000	0.000
125	A	390	GLY	0	0.033	0.015	18.810	0.019	0.019	0.000	0.000	0.000	0.000
126	A	391	VAL	0	-0.031	-0.010	18.687	0.023	0.023	0.000	0.000	0.000	0.000
127	A	392	ILE	0	-0.003	0.002	18.999	0.019	0.019	0.000	0.000	0.000	0.000
128	A	393	PRO	0	0.012	0.000	22.387	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	394	MET	0	-0.073	-0.024	20.708	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	395	LEU	0	-0.013	0.005	24.540	0.017	0.017	0.000	0.000	0.000	0.000
131	A	396	SER	0	0.008	-0.008	27.015	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	397	LYS	1	0.967	0.970	29.802	0.139	0.139	0.000	0.000	0.000	0.000
133	A	398	GLY	0	0.036	0.032	32.995	0.007	0.007	0.000	0.000	0.000	0.000
134	A	399	SER	0	-0.034	-0.025	33.204	0.003	0.003	0.000	0.000	0.000	0.000
135	A	400	SER	0	-0.014	-0.015	27.497	0.002	0.002	0.000	0.000	0.000	0.000
136	A	401	PRO	0	-0.017	0.007	28.431	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	402	PHE	0	-0.032	-0.014	24.167	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	403	SER	0	0.001	-0.005	21.391	0.017	0.017	0.000	0.000	0.000	0.000
139	A	404	ASP	-1	-0.843	-0.909	23.138	-0.197	-0.197	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.041	-0.025	18.531	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	406	LEU	0	0.039	0.026	23.017	0.007	0.007	0.000	0.000	0.000	0.000
142	A	407	ILE	0	-0.053	-0.001	20.012	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	408	LEU	0	-0.005	-0.002	23.816	0.014	0.014	0.000	0.000	0.000	0.000
144	A	409	MET	0	-0.039	-0.010	24.199	0.015	0.015	0.000	0.000	0.000	0.000
145	A	410	LYS	1	0.874	0.950	17.012	0.247	0.247	0.000	0.000	0.000	0.000
146	A	411	ILE	0	0.027	0.014	20.683	0.016	0.016	0.000	0.000	0.000	0.000
147	A	412	LYS	1	0.842	0.924	18.965	0.064	0.064	0.000	0.000	0.000	0.000
148	A	413	GLY	0	0.031	0.014	17.944	0.003	0.003	0.000	0.000	0.000	0.000
149	A	414	GLU	-1	-0.844	-0.932	18.842	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	415	GLU	-1	-0.837	-0.883	21.692	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	416	LEU	0	-0.014	-0.005	19.816	0.001	0.001	0.000	0.000	0.000	0.000
152	A	417	VAL	0	-0.057	-0.038	20.796	0.006	0.006	0.000	0.000	0.000	0.000
153	A	418	GLY	0	0.021	0.006	23.264	0.006	0.006	0.000	0.000	0.000	0.000
154	A	419	LEU	0	-0.031	-0.001	24.848	0.002	0.002	0.000	0.000	0.000	0.000
155	A	420	ARG	1	0.893	0.946	26.421	0.043	0.043	0.000	0.000	0.000	0.000
156	A	421	THR	0	-0.071	-0.056	24.082	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	422	TYR	0	0.017	0.015	26.748	0.007	0.007	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.067	0.031	23.549	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	424	ASN	0	-0.048	-0.042	25.706	0.015	0.015	0.000	0.000	0.000	0.000
160	A	425	LEU	0	-0.052	-0.032	22.101	0.001	0.001	0.000	0.000	0.000	0.000
161	A	426	SER	0	0.025	0.021	25.019	0.010	0.010	0.000	0.000	0.000	0.000
162	A	427	GLU	-1	-0.818	-0.874	26.288	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	428	LYS	1	0.792	0.867	28.829	0.007	0.007	0.000	0.000	0.000	0.000
164	A	429	LYS	1	0.845	0.902	28.584	0.057	0.057	0.000	0.000	0.000	0.000
165	A	430	ASP	-1	-0.816	-0.879	30.199	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	431	LEU	0	-0.006	0.033	23.911	0.007	0.007	0.000	0.000	0.000	0.000
167	A	432	TYR	0	0.033	0.017	25.293	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	433	ILE	0	-0.011	0.006	20.218	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	434	LEU	0	0.014	0.001	20.425	0.014	0.014	0.000	0.000	0.000	0.000
170	A	435	PRO	0	-0.001	0.004	18.351	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	436	MET	0	0.027	0.003	13.228	0.019	0.019	0.000	0.000	0.000	0.000
172	A	437	THR	0	0.000	0.001	13.511	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	438	THR	0	-0.034	-0.012	10.670	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	439	ILE	0	-0.029	0.003	8.887	0.053	0.053	0.000	0.000	0.000	0.000
175	A	440	LYS	1	0.874	0.939	3.555	-1.741	-1.384	0.006	-0.051	-0.312	0.000
176	A	441	MET	0	0.056	0.017	6.447	-0.249	-0.249	0.000	0.000	0.000	0.000
177	A	442	ASN	0	-0.038	-0.012	2.141	-0.265	-0.381	2.851	-0.801	-1.934	-0.001
178	A	443	ILE	0	-0.030	-0.015	2.525	-2.419	-0.954	1.030	-0.433	-2.062	-0.004
179	A	444	ALA	0	0.028	0.008	5.141	0.363	0.383	-0.001	-0.003	-0.017	0.000
180	A	445	THR	0	-0.017	-0.016	8.494	0.003	0.003	0.000	0.000	0.000	0.000
181	A	446	ALA	0	-0.019	0.008	9.374	0.080	0.080	0.000	0.000	0.000	0.000
182	A	447	ILE	0	0.049	0.050	10.668	0.095	0.095	0.000	0.000	0.000	0.000
183	A	448	VAL	0	-0.031	-0.016	11.490	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	449	PRO	0	-0.013	0.000	14.350	0.035	0.035	0.000	0.000	0.000	0.000
185	A	450	CYS	0	-0.071	-0.002	16.775	0.016	0.016	0.000	0.000	0.000	0.000
186	A	451	VAL	0	0.016	-0.003	18.391	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.001	-0.022	19.988	0.020	0.020	0.000	0.000	0.000	0.000
188	A	453	SER	0	0.047	0.024	21.491	0.015	0.015	0.000	0.000	0.000	0.000
189	A	454	ASP	-1	-0.781	-0.839	20.420	0.048	0.048	0.000	0.000	0.000	0.000
190	A	455	SER	0	-0.027	-0.057	15.471	0.026	0.026	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.069	0.025	16.343	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	457	ASP	-1	-0.842	-0.918	12.464	0.285	0.285	0.000	0.000	0.000	0.000
193	A	458	ASP	-1	-0.775	-0.849	15.448	0.022	0.022	0.000	0.000	0.000	0.000
194	A	459	TYR	0	-0.021	-0.014	17.984	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	460	ALA	0	0.004	0.002	17.526	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	461	CYS	0	-0.094	-0.031	17.224	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.052	0.020	19.291	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	463	GLN	0	0.005	0.005	22.684	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	464	ASP	-1	-0.782	-0.880	21.315	0.130	0.130	0.000	0.000	0.000	0.000
200	A	465	ILE	0	0.006	-0.009	20.539	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.862	0.926	24.202	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	467	ARG	1	0.845	0.916	24.093	-0.125	-0.125	0.000	0.000	0.000	0.000
203	A	468	LYS	1	0.773	0.882	22.194	-0.099	-0.099	0.000	0.000	0.000	0.000
204	A	469	GLN	0	0.025	0.003	28.019	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	470	ALA	0	0.052	0.035	29.656	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	471	TYR	0	0.016	0.012	22.727	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	472	TYR	0	-0.037	-0.024	20.774	0.002	0.002	0.000	0.000	0.000	0.000
208	A	473	CYS	0	-0.047	-0.026	26.853	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	474	GLU	-1	-0.923	-0.941	30.126	0.003	0.003	0.000	0.000	0.000	0.000
210	A	475	LYS	1	0.776	0.887	21.803	0.005	0.005	0.000	0.000	0.000	0.000
211	A	476	TYR	0	-0.009	-0.013	21.430	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	477	ASN	0	0.040	0.039	26.994	0.008	0.008	0.000	0.000	0.000	0.000
213	A	478	LEU	0	-0.052	-0.025	24.515	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	479	LYS	1	0.897	0.914	29.144	0.010	0.010	0.000	0.000	0.000	0.000
215	A	480	ASP	-1	-0.781	-0.895	31.165	0.023	0.023	0.000	0.000	0.000	0.000
216	A	481	GLU	-1	-0.790	-0.877	32.059	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	482	PHE	0	0.031	0.021	29.284	0.000	0.000	0.000	0.000	0.000	0.000
218	A	483	LEU	0	-0.004	0.027	26.124	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	484	HIS	1	0.768	0.876	28.186	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	485	ASN	0	-0.013	0.003	27.036	0.005	0.005	0.000	0.000	0.000	0.000
221	A	486	GLU	-1	-0.831	-0.903	28.228	0.015	0.015	0.000	0.000	0.000	0.000
222	A	487	SER	0	0.000	-0.020	24.075	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	488	PHE	0	0.025	0.029	26.493	0.008	0.008	0.000	0.000	0.000	0.000
224	A	489	SER	0	-0.022	-0.026	24.834	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	490	CYS	0	-0.041	0.018	23.008	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	491	ILE	0	-0.048	-0.028	20.181	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	492	GLN	0	0.028	0.004	24.401	0.010	0.010	0.000	0.000	0.000	0.000
228	A	493	LEU	0	-0.056	-0.049	21.605	0.005	0.005	0.000	0.000	0.000	0.000
229	A	494	PRO	0	-0.015	-0.006	26.061	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	495	ASP	-1	-0.888	-0.932	29.141	0.094	0.094	0.000	0.000	0.000	0.000
231	A	496	ILE	0	-0.109	-0.050	25.032	0.005	0.005	0.000	0.000	0.000	0.000
232	A	497	GLY	0	0.056	0.040	28.878	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	498	ASP	-1	-0.855	-0.933	27.010	0.056	0.056	0.000	0.000	0.000	0.000
234	A	499	ASN	0	-0.034	-0.038	25.503	0.008	0.008	0.000	0.000	0.000	0.000
235	A	500	THR	0	0.035	0.023	22.146	0.016	0.016	0.000	0.000	0.000	0.000
236	A	501	GLY	0	-0.037	-0.027	19.897	0.025	0.025	0.000	0.000	0.000	0.000
237	A	502	LYS	1	0.866	0.915	20.807	-0.078	-0.078	0.000	0.000	0.000	0.000
238	A	503	TYR	0	0.027	0.013	23.740	0.015	0.015	0.000	0.000	0.000	0.000
239	A	504	PHE	0	0.013	-0.013	19.405	0.014	0.014	0.000	0.000	0.000	0.000
240	A	505	TYR	0	-0.046	-0.026	19.589	0.024	0.024	0.000	0.000	0.000	0.000
241	A	506	GLU	-1	-0.762	-0.856	21.128	0.126	0.126	0.000	0.000	0.000	0.000
242	A	507	MET	0	-0.034	-0.002	22.111	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	508	GLU	-1	-0.896	-0.947	19.233	0.351	0.351	0.000	0.000	0.000	0.000
244	A	509	LYS	1	0.912	0.963	21.739	-0.157	-0.157	0.000	0.000	0.000	0.000
245	A	510	ILE	0	-0.006	0.013	17.717	0.014	0.014	0.000	0.000	0.000	0.000
246	A	511	SER	0	-0.024	-0.012	20.884	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	512	SER	0	-0.032	-0.013	19.575	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	513	TYR	0	-0.023	-0.037	14.845	0.026	0.026	0.000	0.000	0.000	0.000
249	A	514	LYS	1	0.948	0.964	14.612	-0.132	-0.132	0.000	0.000	0.000	0.000
250	A	515	ASP	-1	-0.787	-0.876	15.190	0.345	0.345	0.000	0.000	0.000	0.000
251	A	516	ALA	0	0.023	0.002	12.891	0.050	0.050	0.000	0.000	0.000	0.000
252	A	517	LYS	1	0.827	0.901	12.586	-0.220	-0.220	0.000	0.000	0.000	0.000
253	A	518	LEU	0	0.049	0.027	13.737	0.056	0.056	0.000	0.000	0.000	0.000
254	A	519	GLN	0	-0.026	-0.015	6.632	0.090	0.090	0.000	0.000	0.000	0.000
255	A	520	LYS	1	0.977	0.982	9.926	-1.337	-1.337	0.000	0.000	0.000	0.000
256	A	521	VAL	0	0.039	0.047	12.196	-0.071	-0.071	0.000	0.000	0.000	0.000
257	A	522	LYS	1	0.823	0.908	9.860	-0.504	-0.504	0.000	0.000	0.000	0.000
258	A	523	GLU	-1	-0.875	-0.941	9.047	1.561	1.561	0.000	0.000	0.000	0.000
259	A	524	THR	0	-0.049	-0.027	11.817	-0.085	-0.085	0.000	0.000	0.000	0.000
260	A	525	LEU	0	0.011	0.020	15.532	-0.054	-0.054	0.000	0.000	0.000	0.000
261	A	526	TYR	0	0.018	0.023	12.795	-0.073	-0.073	0.000	0.000	0.000	0.000
262	A	527	LYS	1	0.855	0.917	10.078	-0.935	-0.935	0.000	0.000	0.000	0.000
263	A	528	LYS	1	0.877	0.928	15.627	-0.224	-0.224	0.000	0.000	0.000	0.000
264	A	529	GLN	0	0.015	-0.003	17.970	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	530	TYR	0	-0.051	-0.019	16.700	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	531	PHE	0	0.019	0.010	16.253	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	532	GLU	-1	-0.796	-0.883	21.054	0.153	0.153	0.000	0.000	0.000	0.000
268	A	533	GLY	0	0.035	0.024	22.562	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	534	THR	0	-0.068	-0.033	24.011	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	535	MET	0	-0.013	0.001	23.442	0.005	0.005	0.000	0.000	0.000	0.000
271	A	536	THR	0	0.029	-0.013	26.879	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	537	VAL	0	-0.004	0.019	26.760	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	538	GLU	-1	-0.818	-0.888	29.798	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	539	PRO	0	-0.036	-0.026	30.058	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	540	TYR	0	0.039	-0.020	27.394	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	541	LYS	1	0.846	0.904	29.558	0.004	0.004	0.000	0.000	0.000	0.000
277	A	542	GLY	0	0.027	0.022	30.353	0.000	0.000	0.000	0.000	0.000	0.000
278	A	543	MET	0	-0.060	-0.019	27.797	0.002	0.002	0.000	0.000	0.000	0.000
279	A	544	LYS	1	0.866	0.922	24.385	-0.058	-0.058	0.000	0.000	0.000	0.000
280	A	545	ILE	0	0.033	0.020	19.155	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	546	TYR	0	0.005	0.002	20.009	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	547	ASN	0	-0.018	-0.006	21.155	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	548	CYS	0	-0.024	0.016	23.705	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	549	ARG	1	0.848	0.887	14.602	0.086	0.086	0.000	0.000	0.000	0.000
285	A	550	LYS	1	0.939	0.983	20.889	0.073	0.073	0.000	0.000	0.000	0.000
286	A	551	LEU	0	0.017	0.011	22.246	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	552	VAL	0	0.048	0.023	21.930	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	553	LYS	1	0.817	0.904	15.886	0.276	0.276	0.000	0.000	0.000	0.000
289	A	554	GLN	0	0.004	-0.009	21.666	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	555	TYR	0	0.015	0.005	24.948	0.000	0.000	0.000	0.000	0.000	0.000
291	A	556	ILE	0	0.010	0.007	20.709	0.000	0.000	0.000	0.000	0.000	0.000
292	A	557	ILE	0	-0.014	0.004	20.776	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	558	LYS	1	0.870	0.934	24.736	0.096	0.096	0.000	0.000	0.000	0.000
294	A	559	ASN	0	-0.024	-0.005	27.562	0.013	0.013	0.000	0.000	0.000	0.000
295	A	560	ASN	0	-0.024	-0.003	25.985	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	561	GLU	-1	-0.738	-0.826	25.141	-0.123	-0.123	0.000	0.000	0.000	0.000
297	A	562	GLY	0	-0.006	-0.024	21.093	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	563	PHE	0	-0.061	-0.025	18.419	0.013	0.013	0.000	0.000	0.000	0.000
299	A	564	LEU	0	-0.029	-0.001	17.196	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	565	TYR	0	-0.034	-0.041	9.393	0.059	0.059	0.000	0.000	0.000	0.000
301	A	566	SER	0	-0.010	-0.018	11.078	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	567	GLU	-1	-0.723	-0.805	5.978	-1.438	-1.438	0.000	0.000	0.000	0.000

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