FMO DATABASE

FMODB ID: 6GN8Z

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	OptH
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	-4856854.102591
FMO2-HF: Nuclear repulsion	4730896.729188
FMO2-HF: Total energy	-125957.373403
FMO2-MP2: Total energy	-126318.511551

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.
-5.057	-1.152	4.338	-2.339	-5.905	-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 : 0.015 / q_NPA : -0.001

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	0.027	0.017	3.794	-1.535	0.580	-0.029	-1.006	-1.081	0.003
4	A	261	GLN	0	0.044	0.011	6.418	0.069	0.069	0.000	0.000	0.000	0.000
5	A	262	GLY	0	0.035	0.026	8.535	0.043	0.043	0.000	0.000	0.000	0.000
6	A	263	ALA	0	0.011	0.006	8.399	0.188	0.188	0.000	0.000	0.000	0.000
7	A	264	MET	0	-0.012	-0.017	3.617	-0.511	-0.299	0.002	-0.051	-0.163	0.000
8	A	265	GLY	0	0.043	0.019	4.120	-0.016	0.352	0.000	-0.119	-0.249	0.000
9	A	266	LYS	1	0.952	0.955	4.237	1.103	1.375	-0.001	-0.019	-0.252	0.000
10	A	267	CYS	0	-0.050	-0.020	5.850	0.235	0.235	0.000	0.000	0.000	0.000
11	A	268	GLN	0	-0.012	0.006	8.885	0.047	0.047	0.000	0.000	0.000	0.000
12	A	269	GLU	-1	-0.817	-0.899	10.546	-0.492	-0.492	0.000	0.000	0.000	0.000
13	A	270	PHE	0	-0.036	-0.039	6.367	0.034	0.034	0.000	0.000	0.000	0.000
14	A	271	THR	0	-0.037	-0.024	12.433	0.074	0.074	0.000	0.000	0.000	0.000
15	A	272	LEU	0	-0.025	-0.020	13.412	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	273	ILE	0	0.000	-0.006	16.798	0.032	0.032	0.000	0.000	0.000	0.000
17	A	274	LYS	1	0.808	0.898	19.597	0.182	0.182	0.000	0.000	0.000	0.000
18	A	275	ILE	0	-0.036	-0.004	20.087	0.019	0.019	0.000	0.000	0.000	0.000
19	A	276	TYR	0	-0.088	-0.074	22.779	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	277	VAL	0	0.020	0.001	25.474	0.008	0.008	0.000	0.000	0.000	0.000
21	A	278	HIS	0	-0.044	-0.025	27.474	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	279	ASP	-1	-0.837	-0.921	30.877	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	280	TYR	0	0.019	-0.002	31.191	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	281	LYS	1	0.950	0.985	32.277	0.056	0.056	0.000	0.000	0.000	0.000
25	A	282	GLU	-1	-0.874	-0.930	30.971	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	283	PHE	0	-0.039	-0.018	24.495	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	284	TYR	0	0.016	-0.013	29.443	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.885	-0.942	32.000	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	286	ILE	0	-0.005	-0.006	26.071	0.001	0.001	0.000	0.000	0.000	0.000
30	A	287	TYR	0	0.032	-0.007	27.993	0.002	0.002	0.000	0.000	0.000	0.000
31	A	288	LEU	0	-0.030	-0.009	29.545	0.000	0.000	0.000	0.000	0.000	0.000
32	A	289	ARG	1	0.824	0.911	28.697	0.066	0.066	0.000	0.000	0.000	0.000
33	A	290	ASN	0	-0.065	-0.069	26.337	0.001	0.001	0.000	0.000	0.000	0.000
34	A	291	LYS	1	0.909	0.986	28.645	0.076	0.076	0.000	0.000	0.000	0.000
35	A	292	LYS	1	0.893	0.947	30.954	0.055	0.055	0.000	0.000	0.000	0.000
36	A	293	LEU	0	0.020	0.035	28.106	0.002	0.002	0.000	0.000	0.000	0.000
37	A	302	GLU	-1	-0.971	-0.991	34.809	-0.082	-0.082	0.000	0.000	0.000	0.000
38	A	303	ASN	0	0.034	0.005	36.767	0.006	0.006	0.000	0.000	0.000	0.000
39	A	304	VAL	0	-0.064	-0.012	30.669	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	305	ASN	0	-0.003	0.002	34.065	0.003	0.003	0.000	0.000	0.000	0.000
41	A	306	GLU	-1	-0.864	-0.957	34.840	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	307	ASN	0	0.014	-0.005	36.282	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	308	PHE	0	-0.012	0.013	29.919	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	309	PHE	0	0.023	-0.019	28.148	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	310	SER	0	-0.053	-0.013	32.782	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	311	GLN	0	-0.012	-0.013	35.350	0.004	0.004	0.000	0.000	0.000	0.000
47	A	312	LYS	1	0.858	0.942	29.950	0.122	0.122	0.000	0.000	0.000	0.000
48	A	313	LYS	1	0.961	0.992	28.626	0.123	0.123	0.000	0.000	0.000	0.000
49	A	314	ILE	0	0.015	0.021	25.416	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	315	ILE	0	-0.044	-0.033	21.620	0.005	0.005	0.000	0.000	0.000	0.000
51	A	316	LEU	0	0.029	0.017	18.932	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	317	LEU	0	-0.001	0.007	16.787	0.006	0.006	0.000	0.000	0.000	0.000
53	A	318	ALA	0	0.025	0.047	15.631	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	319	SER	0	0.010	-0.026	11.354	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	320	THR	0	0.006	-0.015	12.518	0.027	0.027	0.000	0.000	0.000	0.000
56	A	321	LEU	0	-0.003	0.002	8.172	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	322	LYS	1	0.822	0.916	12.774	0.091	0.091	0.000	0.000	0.000	0.000
58	A	323	PRO	0	0.001	0.003	15.919	0.031	0.031	0.000	0.000	0.000	0.000
59	A	324	GLU	-1	-0.721	-0.848	18.341	-0.143	-0.143	0.000	0.000	0.000	0.000
60	A	325	THR	0	-0.031	-0.028	18.402	0.018	0.018	0.000	0.000	0.000	0.000
61	A	326	ALA	0	0.019	0.005	20.573	0.010	0.010	0.000	0.000	0.000	0.000
62	A	327	TYR	0	0.029	0.022	21.698	0.002	0.002	0.000	0.000	0.000	0.000
63	A	328	GLY	0	0.077	0.028	23.821	0.007	0.007	0.000	0.000	0.000	0.000
64	A	329	GLN	0	-0.104	-0.032	20.641	0.002	0.002	0.000	0.000	0.000	0.000
65	A	330	ASN	0	0.046	0.009	22.707	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	331	TYR	0	-0.034	-0.066	21.165	0.010	0.010	0.000	0.000	0.000	0.000
67	A	332	THR	0	0.045	0.019	18.082	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	333	PHE	0	-0.013	0.001	14.943	0.021	0.021	0.000	0.000	0.000	0.000
69	A	334	VAL	0	0.051	0.020	14.688	-0.050	-0.050	0.000	0.000	0.000	0.000
70	A	335	ASN	0	0.029	-0.001	10.706	0.076	0.076	0.000	0.000	0.000	0.000
71	A	336	PRO	0	-0.021	-0.017	14.186	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	337	GLY	0	0.014	0.005	15.982	0.001	0.001	0.000	0.000	0.000	0.000
73	A	338	GLU	-1	-0.925	-0.963	11.878	-0.164	-0.164	0.000	0.000	0.000	0.000
74	A	339	TYR	0	-0.022	-0.022	15.132	0.016	0.016	0.000	0.000	0.000	0.000
75	A	340	TYR	0	-0.054	-0.032	12.988	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	341	TYR	0	-0.018	-0.019	15.760	0.045	0.045	0.000	0.000	0.000	0.000
77	A	342	VAL	0	0.018	0.016	18.755	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	343	THR	0	-0.007	-0.017	20.234	0.007	0.007	0.000	0.000	0.000	0.000
79	A	344	LEU	0	0.015	0.007	22.961	0.010	0.010	0.000	0.000	0.000	0.000
80	A	345	GLY	0	0.034	0.002	23.561	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	346	PHE	0	0.000	-0.003	24.478	0.020	0.020	0.000	0.000	0.000	0.000
82	A	347	ASN	0	0.064	0.063	24.865	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	348	LYS	1	1.005	1.006	25.957	0.159	0.159	0.000	0.000	0.000	0.000
84	A	349	GLN	0	0.001	-0.009	20.806	0.001	0.001	0.000	0.000	0.000	0.000
85	A	350	ARG	1	0.919	0.974	24.627	0.177	0.177	0.000	0.000	0.000	0.000
86	A	351	LEU	0	-0.006	-0.010	23.841	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	352	HIS	0	-0.014	0.002	26.895	0.017	0.017	0.000	0.000	0.000	0.000
88	A	353	TYR	0	0.002	0.003	24.199	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	354	GLY	0	0.040	0.007	28.649	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	355	ASP	-1	-0.919	-0.960	31.734	-0.142	-0.142	0.000	0.000	0.000	0.000
91	A	356	LYS	1	0.912	0.977	26.422	0.172	0.172	0.000	0.000	0.000	0.000
92	A	357	ASN	0	0.048	0.014	22.984	0.012	0.012	0.000	0.000	0.000	0.000
93	A	358	TYR	0	-0.029	-0.009	21.533	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	359	VAL	0	0.016	0.009	22.349	0.020	0.020	0.000	0.000	0.000	0.000
95	A	360	ASN	0	-0.074	-0.060	22.937	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	361	ASN	0	-0.005	-0.002	24.796	0.027	0.027	0.000	0.000	0.000	0.000
97	A	362	VAL	0	0.008	0.005	27.142	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	363	MET	0	-0.041	0.000	28.626	0.009	0.009	0.000	0.000	0.000	0.000
99	A	364	THR	0	0.021	-0.009	30.102	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	365	ARG	1	0.963	0.965	30.637	0.118	0.118	0.000	0.000	0.000	0.000
101	A	366	ASP	-1	-0.886	-0.944	32.046	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	367	GLU	-1	-0.781	-0.873	33.186	-0.127	-0.127	0.000	0.000	0.000	0.000
103	A	368	ILE	0	-0.052	-0.015	27.052	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	369	ILE	0	-0.035	-0.030	30.609	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	370	ASP	-1	-0.910	-0.934	32.432	-0.102	-0.102	0.000	0.000	0.000	0.000
106	A	371	SER	0	-0.088	-0.077	31.555	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	372	CYS	0	-0.091	-0.014	27.820	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	373	GLU	-1	-0.884	-0.941	29.653	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	374	ASN	0	-0.053	-0.029	25.394	0.016	0.016	0.000	0.000	0.000	0.000
110	A	375	VAL	0	0.022	0.004	24.668	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	376	TYR	0	-0.061	-0.058	20.099	0.001	0.001	0.000	0.000	0.000	0.000
112	A	377	ILE	0	0.015	0.013	18.617	0.001	0.001	0.000	0.000	0.000	0.000
113	A	378	CYS	0	-0.025	-0.025	14.697	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	379	SER	0	0.026	0.013	10.158	0.048	0.048	0.000	0.000	0.000	0.000
115	A	380	GLU	-1	-0.871	-0.948	12.604	-0.394	-0.394	0.000	0.000	0.000	0.000
116	A	381	ASN	0	-0.070	-0.032	6.943	0.002	0.002	0.000	0.000	0.000	0.000
117	A	382	SER	0	-0.035	-0.007	10.217	0.005	0.005	0.000	0.000	0.000	0.000
118	A	383	LEU	0	0.055	0.036	12.042	0.035	0.035	0.000	0.000	0.000	0.000
119	A	384	TYR	0	0.091	0.028	14.804	0.032	0.032	0.000	0.000	0.000	0.000
120	A	385	ASN	0	0.011	0.010	10.374	0.084	0.084	0.000	0.000	0.000	0.000
121	A	386	LEU	0	0.003	-0.007	14.443	0.033	0.033	0.000	0.000	0.000	0.000
122	A	387	ALA	0	-0.013	-0.002	16.840	0.036	0.036	0.000	0.000	0.000	0.000
123	A	388	TYR	0	-0.027	-0.013	16.527	0.028	0.028	0.000	0.000	0.000	0.000
124	A	389	GLN	0	-0.027	-0.009	14.238	0.017	0.017	0.000	0.000	0.000	0.000
125	A	390	GLY	0	0.017	0.003	19.367	0.018	0.018	0.000	0.000	0.000	0.000
126	A	391	VAL	0	-0.018	0.002	19.142	0.025	0.025	0.000	0.000	0.000	0.000
127	A	392	ILE	0	0.005	0.011	18.852	0.020	0.020	0.000	0.000	0.000	0.000
128	A	393	PRO	0	0.019	0.014	22.483	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	394	MET	0	-0.063	-0.024	22.035	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	395	LEU	0	-0.019	-0.005	24.747	0.016	0.016	0.000	0.000	0.000	0.000
131	A	396	SER	0	0.014	0.002	27.293	0.001	0.001	0.000	0.000	0.000	0.000
132	A	397	LYS	1	0.963	0.968	30.177	0.125	0.125	0.000	0.000	0.000	0.000
133	A	398	GLY	0	0.028	0.016	32.872	0.007	0.007	0.000	0.000	0.000	0.000
134	A	399	SER	0	-0.032	-0.018	33.444	0.003	0.003	0.000	0.000	0.000	0.000
135	A	400	SER	0	0.016	-0.007	28.444	0.003	0.003	0.000	0.000	0.000	0.000
136	A	401	PRO	0	0.000	0.020	28.801	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	402	PHE	0	-0.045	-0.019	24.513	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	403	SER	0	-0.009	-0.008	21.885	0.013	0.013	0.000	0.000	0.000	0.000
139	A	404	ASP	-1	-0.843	-0.920	23.230	-0.193	-0.193	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.037	-0.004	18.365	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	406	LEU	0	0.045	0.029	22.936	0.013	0.013	0.000	0.000	0.000	0.000
142	A	407	ILE	0	-0.041	-0.010	20.200	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	408	LEU	0	-0.031	-0.020	23.770	0.015	0.015	0.000	0.000	0.000	0.000
144	A	409	MET	0	-0.024	-0.005	24.027	0.015	0.015	0.000	0.000	0.000	0.000
145	A	410	LYS	1	0.957	0.993	18.974	0.181	0.181	0.000	0.000	0.000	0.000
146	A	411	ILE	0	0.022	0.010	20.622	0.017	0.017	0.000	0.000	0.000	0.000
147	A	412	LYS	1	0.953	0.991	19.034	0.051	0.051	0.000	0.000	0.000	0.000
148	A	413	GLY	0	0.038	0.014	17.817	0.005	0.005	0.000	0.000	0.000	0.000
149	A	414	GLU	-1	-0.965	-1.006	18.782	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	415	GLU	-1	-0.870	-0.915	21.570	-0.067	-0.067	0.000	0.000	0.000	0.000
151	A	416	LEU	0	-0.030	-0.008	19.306	0.000	0.000	0.000	0.000	0.000	0.000
152	A	417	VAL	0	-0.032	-0.024	20.693	0.004	0.004	0.000	0.000	0.000	0.000
153	A	418	GLY	0	-0.003	-0.017	23.032	0.005	0.005	0.000	0.000	0.000	0.000
154	A	419	LEU	0	-0.012	0.003	24.875	0.002	0.002	0.000	0.000	0.000	0.000
155	A	420	ARG	1	0.978	0.999	25.821	0.055	0.055	0.000	0.000	0.000	0.000
156	A	421	THR	0	-0.074	-0.067	23.655	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	422	TYR	0	0.009	0.012	26.548	0.009	0.009	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.087	0.054	23.777	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	424	ASN	0	-0.027	-0.029	25.706	0.021	0.021	0.000	0.000	0.000	0.000
160	A	425	LEU	0	-0.051	-0.035	22.557	0.002	0.002	0.000	0.000	0.000	0.000
161	A	426	SER	0	-0.016	0.013	25.178	0.002	0.002	0.000	0.000	0.000	0.000
162	A	427	GLU	-1	-0.909	-0.952	26.634	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	428	LYS	1	0.944	0.981	28.883	0.028	0.028	0.000	0.000	0.000	0.000
164	A	429	LYS	1	0.847	0.896	28.725	0.079	0.079	0.000	0.000	0.000	0.000
165	A	430	ASP	-1	-0.933	-0.958	29.909	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	431	LEU	0	-0.026	0.009	24.002	0.006	0.006	0.000	0.000	0.000	0.000
167	A	432	TYR	0	0.018	0.026	25.048	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	433	ILE	0	-0.019	0.006	19.866	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	434	LEU	0	0.015	0.013	20.052	0.016	0.016	0.000	0.000	0.000	0.000
170	A	435	PRO	0	-0.002	0.002	17.859	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	436	MET	0	0.039	0.006	12.525	0.017	0.017	0.000	0.000	0.000	0.000
172	A	437	THR	0	-0.016	-0.001	13.343	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	438	THR	0	-0.050	-0.020	9.626	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	439	ILE	0	0.004	0.020	8.197	0.059	0.059	0.000	0.000	0.000	0.000
175	A	440	LYS	1	0.936	0.962	2.929	-2.225	-1.646	0.079	-0.102	-0.556	0.001
176	A	441	MET	0	0.059	0.030	6.216	-0.219	-0.219	0.000	0.000	0.000	0.000
177	A	442	ASN	0	-0.021	-0.008	2.075	0.523	-0.150	2.914	-0.626	-1.616	-0.001
178	A	443	ILE	0	-0.053	-0.019	2.190	-2.040	-1.036	1.374	-0.413	-1.965	-0.004
179	A	444	ALA	0	0.007	-0.005	5.098	0.396	0.424	-0.001	-0.003	-0.023	0.000
180	A	445	THR	0	-0.006	-0.025	8.536	0.020	0.020	0.000	0.000	0.000	0.000
181	A	446	ALA	0	0.006	0.013	9.684	0.084	0.084	0.000	0.000	0.000	0.000
182	A	447	ILE	0	0.034	0.043	10.702	0.108	0.108	0.000	0.000	0.000	0.000
183	A	448	VAL	0	-0.035	-0.004	10.940	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	449	PRO	0	-0.014	0.008	14.193	0.041	0.041	0.000	0.000	0.000	0.000
185	A	450	CYS	0	-0.047	0.011	16.332	0.011	0.011	0.000	0.000	0.000	0.000
186	A	451	VAL	0	0.012	-0.012	18.255	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	452	SER	0	0.022	-0.001	19.923	0.014	0.014	0.000	0.000	0.000	0.000
188	A	453	SER	0	0.006	0.019	21.425	0.020	0.020	0.000	0.000	0.000	0.000
189	A	454	ASP	-1	-0.756	-0.874	20.303	0.002	0.002	0.000	0.000	0.000	0.000
190	A	455	SER	0	-0.023	-0.022	15.600	0.018	0.018	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.051	0.014	16.118	0.001	0.001	0.000	0.000	0.000	0.000
192	A	457	ASP	-1	-0.873	-0.947	11.934	0.220	0.220	0.000	0.000	0.000	0.000
193	A	458	ASP	-1	-0.808	-0.902	15.280	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	459	TYR	0	-0.027	-0.017	17.313	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	460	ALA	0	-0.017	-0.004	17.447	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	461	CYS	0	-0.065	-0.019	16.504	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.055	0.011	18.527	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	463	GLN	0	-0.038	-0.003	21.888	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	464	ASP	-1	-0.886	-0.946	20.385	0.157	0.157	0.000	0.000	0.000	0.000
200	A	465	ILE	0	-0.002	-0.019	20.001	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.904	0.961	23.775	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	467	ARG	1	0.966	0.983	24.112	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	468	LYS	1	0.868	0.939	22.361	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	469	GLN	0	0.051	0.027	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	470	ALA	0	0.038	0.016	29.300	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	471	TYR	0	0.002	0.003	22.742	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	472	TYR	0	-0.021	-0.020	19.821	0.004	0.004	0.000	0.000	0.000	0.000
208	A	473	CYS	0	-0.061	-0.034	26.277	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	474	GLU	-1	-0.927	-0.933	29.545	0.004	0.004	0.000	0.000	0.000	0.000
210	A	475	LYS	1	0.868	0.950	21.797	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	476	TYR	0	-0.015	-0.023	20.333	0.001	0.001	0.000	0.000	0.000	0.000
212	A	477	ASN	0	0.056	0.041	26.533	0.008	0.008	0.000	0.000	0.000	0.000
213	A	478	LEU	0	-0.042	-0.021	24.124	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	479	LYS	1	0.994	1.001	28.771	0.015	0.015	0.000	0.000	0.000	0.000
215	A	480	ASP	-1	-0.842	-0.943	30.616	0.015	0.015	0.000	0.000	0.000	0.000
216	A	481	GLU	-1	-0.877	-0.953	31.506	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	482	PHE	0	0.004	0.007	28.929	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	483	LEU	0	-0.027	0.032	25.809	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	484	HIS	1	0.848	0.911	27.807	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	485	ASN	0	0.018	0.035	26.911	0.007	0.007	0.000	0.000	0.000	0.000
221	A	486	GLU	-1	-0.933	-0.971	27.548	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	487	SER	0	-0.068	-0.062	24.008	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	488	PHE	0	0.110	0.051	26.415	0.008	0.008	0.000	0.000	0.000	0.000
224	A	489	SER	0	-0.034	-0.002	25.083	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	490	CYS	0	-0.044	0.003	23.344	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	491	ILE	0	-0.033	-0.025	20.425	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	492	GLN	0	0.016	0.009	24.672	0.010	0.010	0.000	0.000	0.000	0.000
228	A	493	LEU	0	-0.040	-0.035	21.853	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	494	PRO	0	-0.051	-0.031	26.066	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	495	ASP	-1	-0.849	-0.925	28.888	0.065	0.065	0.000	0.000	0.000	0.000
231	A	496	ILE	0	-0.129	-0.047	24.416	0.004	0.004	0.000	0.000	0.000	0.000
232	A	497	GLY	0	0.052	0.037	28.461	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	498	ASP	-1	-0.886	-0.968	26.837	0.028	0.028	0.000	0.000	0.000	0.000
234	A	499	ASN	0	-0.038	-0.018	25.230	0.007	0.007	0.000	0.000	0.000	0.000
235	A	500	THR	0	0.047	0.015	21.775	0.016	0.016	0.000	0.000	0.000	0.000
236	A	501	GLY	0	-0.024	-0.013	19.796	0.024	0.024	0.000	0.000	0.000	0.000
237	A	502	LYS	1	0.981	0.989	20.790	-0.051	-0.051	0.000	0.000	0.000	0.000
238	A	503	TYR	0	0.041	0.017	23.770	0.013	0.013	0.000	0.000	0.000	0.000
239	A	504	PHE	0	-0.001	-0.021	19.363	0.012	0.012	0.000	0.000	0.000	0.000
240	A	505	TYR	0	0.002	0.003	19.774	0.025	0.025	0.000	0.000	0.000	0.000
241	A	506	GLU	-1	-0.915	-0.957	21.131	0.119	0.119	0.000	0.000	0.000	0.000
242	A	507	MET	0	-0.031	-0.004	22.240	0.000	0.000	0.000	0.000	0.000	0.000
243	A	508	GLU	-1	-0.956	-0.982	19.149	0.353	0.353	0.000	0.000	0.000	0.000
244	A	509	LYS	1	0.891	0.937	20.959	-0.147	-0.147	0.000	0.000	0.000	0.000
245	A	510	ILE	0	-0.010	0.017	17.004	0.022	0.022	0.000	0.000	0.000	0.000
246	A	511	SER	0	-0.005	0.000	20.717	-0.035	-0.035	0.000	0.000	0.000	0.000
247	A	512	SER	0	-0.058	-0.025	19.067	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	513	TYR	0	0.001	-0.030	13.970	0.021	0.021	0.000	0.000	0.000	0.000
249	A	514	LYS	1	0.926	0.957	14.035	-0.155	-0.155	0.000	0.000	0.000	0.000
250	A	515	ASP	-1	-0.828	-0.908	14.376	0.393	0.393	0.000	0.000	0.000	0.000
251	A	516	ALA	0	0.016	-0.001	12.752	0.048	0.048	0.000	0.000	0.000	0.000
252	A	517	LYS	1	0.889	0.951	12.604	-0.219	-0.219	0.000	0.000	0.000	0.000
253	A	518	LEU	0	0.028	0.020	13.236	0.031	0.031	0.000	0.000	0.000	0.000
254	A	519	GLN	0	-0.023	-0.010	6.197	-0.186	-0.186	0.000	0.000	0.000	0.000
255	A	520	LYS	1	1.008	0.984	9.899	-1.145	-1.145	0.000	0.000	0.000	0.000
256	A	521	VAL	0	0.053	0.058	11.931	-0.092	-0.092	0.000	0.000	0.000	0.000
257	A	522	LYS	1	0.858	0.929	9.039	-0.384	-0.384	0.000	0.000	0.000	0.000
258	A	523	GLU	-1	-0.947	-0.979	7.572	1.748	1.748	0.000	0.000	0.000	0.000
259	A	524	THR	0	-0.068	-0.032	11.514	-0.093	-0.093	0.000	0.000	0.000	0.000
260	A	525	LEU	0	-0.009	-0.002	15.095	-0.060	-0.060	0.000	0.000	0.000	0.000
261	A	526	TYR	0	0.000	0.006	12.472	-0.084	-0.084	0.000	0.000	0.000	0.000
262	A	527	LYS	1	0.959	0.965	10.705	-0.555	-0.555	0.000	0.000	0.000	0.000
263	A	528	LYS	1	0.962	0.998	15.597	-0.176	-0.176	0.000	0.000	0.000	0.000
264	A	529	GLN	0	0.014	0.002	18.012	-0.045	-0.045	0.000	0.000	0.000	0.000
265	A	530	TYR	0	-0.051	-0.015	16.572	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	531	PHE	0	-0.009	-0.019	16.116	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	532	GLU	-1	-0.919	-0.972	20.909	0.111	0.111	0.000	0.000	0.000	0.000
268	A	533	GLY	0	0.005	0.013	22.435	0.001	0.001	0.000	0.000	0.000	0.000
269	A	534	THR	0	-0.102	-0.052	23.909	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	535	MET	0	-0.004	0.008	23.826	0.002	0.002	0.000	0.000	0.000	0.000
271	A	536	THR	0	0.008	-0.010	26.961	0.000	0.000	0.000	0.000	0.000	0.000
272	A	537	VAL	0	0.020	0.030	27.199	0.002	0.002	0.000	0.000	0.000	0.000
273	A	538	GLU	-1	-0.896	-0.941	30.105	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	539	PRO	0	-0.047	-0.026	30.243	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	540	TYR	0	0.041	-0.028	27.182	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	541	LYS	1	0.937	0.978	29.362	0.024	0.024	0.000	0.000	0.000	0.000
277	A	542	GLY	0	0.017	0.002	30.517	0.001	0.001	0.000	0.000	0.000	0.000
278	A	543	MET	0	-0.064	-0.011	27.486	0.001	0.001	0.000	0.000	0.000	0.000
279	A	544	LYS	1	0.979	0.996	24.532	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	545	ILE	0	0.056	0.031	19.113	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	546	TYR	0	0.001	-0.006	20.192	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	547	ASN	0	-0.024	-0.007	21.452	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	548	CYS	0	0.000	0.024	23.973	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	549	ARG	1	0.831	0.879	14.946	0.192	0.192	0.000	0.000	0.000	0.000
285	A	550	LYS	1	0.930	0.965	21.094	0.132	0.132	0.000	0.000	0.000	0.000
286	A	551	LEU	0	0.026	0.014	22.432	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	552	VAL	0	0.039	0.020	22.033	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	553	LYS	1	0.889	0.956	16.148	0.348	0.348	0.000	0.000	0.000	0.000
289	A	554	GLN	0	0.009	0.004	21.854	0.002	0.002	0.000	0.000	0.000	0.000
290	A	555	TYR	0	0.025	0.014	25.230	0.005	0.005	0.000	0.000	0.000	0.000
291	A	556	ILE	0	0.005	0.001	20.779	0.003	0.003	0.000	0.000	0.000	0.000
292	A	557	ILE	0	-0.026	-0.005	21.102	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	558	LYS	1	0.926	0.967	24.786	0.117	0.117	0.000	0.000	0.000	0.000
294	A	559	ASN	0	-0.076	-0.048	27.834	0.015	0.015	0.000	0.000	0.000	0.000
295	A	560	ASN	0	-0.050	-0.014	26.312	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	561	GLU	-1	-0.725	-0.841	24.919	-0.145	-0.145	0.000	0.000	0.000	0.000
297	A	562	GLY	0	0.000	-0.023	21.270	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	563	PHE	0	-0.063	-0.019	18.489	0.016	0.016	0.000	0.000	0.000	0.000
299	A	564	LEU	0	-0.029	0.002	17.243	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	565	TYR	0	-0.046	-0.054	9.482	0.076	0.076	0.000	0.000	0.000	0.000
301	A	566	SER	0	0.012	0.004	11.847	-0.068	-0.068	0.000	0.000	0.000	0.000
302	A	567	GLU	-1	-0.769	-0.835	6.367	-1.556	-1.556	0.000	0.000	0.000	0.000

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