FMO DATABASE

FMODB ID: ZN61N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4861025.397093
FMO2-HF: Nuclear repulsion	4735066.418117
FMO2-HF: Total energy	-125958.978976
FMO2-MP2: Total energy	-126320.230983

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.
-6.347	-1.292	2.575	-2.237	-5.394	-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 : 0.010 / 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	0.029	0.014	3.794	-1.703	0.507	-0.029	-1.069	-1.112	0.003
4	A	261	GLN	0	0.051	0.017	6.489	0.049	0.049	0.000	0.000	0.000	0.000
5	A	262	GLY	0	0.024	0.019	8.587	0.027	0.027	0.000	0.000	0.000	0.000
6	A	263	ALA	0	0.014	0.008	8.385	0.187	0.187	0.000	0.000	0.000	0.000
7	A	264	MET	0	-0.003	-0.013	3.844	-0.451	-0.270	0.000	-0.042	-0.139	0.000
8	A	265	GLY	0	0.052	0.025	4.201	-0.097	0.274	-0.001	-0.122	-0.248	0.000
9	A	266	LYS	1	0.943	0.956	4.083	1.027	1.311	-0.001	-0.027	-0.256	0.000
10	A	267	CYS	0	-0.049	-0.022	5.735	0.220	0.220	0.000	0.000	0.000	0.000
11	A	268	GLN	0	-0.013	-0.001	8.802	0.062	0.062	0.000	0.000	0.000	0.000
12	A	269	GLU	-1	-0.784	-0.863	10.480	-0.423	-0.423	0.000	0.000	0.000	0.000
13	A	270	PHE	0	-0.028	-0.030	6.366	0.042	0.042	0.000	0.000	0.000	0.000
14	A	271	THR	0	-0.028	-0.022	12.540	0.057	0.057	0.000	0.000	0.000	0.000
15	A	272	LEU	0	-0.029	-0.021	13.589	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	273	ILE	0	-0.012	-0.014	16.866	0.027	0.027	0.000	0.000	0.000	0.000
17	A	274	LYS	1	0.800	0.880	19.747	0.155	0.155	0.000	0.000	0.000	0.000
18	A	275	ILE	0	-0.038	-0.006	20.212	0.017	0.017	0.000	0.000	0.000	0.000
19	A	276	TYR	0	-0.087	-0.068	23.033	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	277	VAL	0	0.027	0.004	25.825	0.007	0.007	0.000	0.000	0.000	0.000
21	A	278	HIS	0	-0.041	-0.019	27.815	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	279	ASP	-1	-0.823	-0.918	31.112	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	280	TYR	0	0.019	0.002	31.623	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	281	LYS	1	0.839	0.910	32.703	0.049	0.049	0.000	0.000	0.000	0.000
25	A	282	GLU	-1	-0.902	-0.944	31.211	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	283	PHE	0	-0.025	-0.013	24.830	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	284	TYR	0	-0.010	-0.022	29.692	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.850	-0.906	32.351	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	286	ILE	0	0.034	0.017	26.153	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	287	TYR	0	0.019	-0.007	28.250	0.001	0.001	0.000	0.000	0.000	0.000
31	A	288	LEU	0	-0.017	-0.013	29.872	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	289	ARG	1	0.757	0.848	28.242	0.058	0.058	0.000	0.000	0.000	0.000
33	A	290	ASN	0	-0.074	-0.082	26.492	0.000	0.000	0.000	0.000	0.000	0.000
34	A	291	LYS	1	0.907	0.980	28.901	0.070	0.070	0.000	0.000	0.000	0.000
35	A	292	LYS	1	0.888	0.950	31.307	0.049	0.049	0.000	0.000	0.000	0.000
36	A	293	LEU	0	0.027	0.038	28.370	0.002	0.002	0.000	0.000	0.000	0.000
37	A	302	GLU	-1	-0.953	-0.983	35.112	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	303	ASN	0	0.016	-0.007	37.057	0.006	0.006	0.000	0.000	0.000	0.000
39	A	304	VAL	0	-0.039	0.000	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	305	ASN	0	-0.011	-0.008	34.390	0.004	0.004	0.000	0.000	0.000	0.000
41	A	306	GLU	-1	-0.758	-0.882	35.212	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	307	ASN	0	0.004	-0.008	36.671	0.001	0.001	0.000	0.000	0.000	0.000
43	A	308	PHE	0	-0.006	0.008	30.179	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	309	PHE	0	0.021	-0.015	28.440	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	310	SER	0	-0.063	-0.015	33.157	0.000	0.000	0.000	0.000	0.000	0.000
46	A	311	GLN	0	-0.009	-0.007	35.667	0.003	0.003	0.000	0.000	0.000	0.000
47	A	312	LYS	1	0.836	0.929	30.316	0.106	0.106	0.000	0.000	0.000	0.000
48	A	313	LYS	1	0.960	0.999	28.823	0.106	0.106	0.000	0.000	0.000	0.000
49	A	314	ILE	0	0.014	0.016	25.775	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	315	ILE	0	-0.057	-0.039	22.166	0.006	0.006	0.000	0.000	0.000	0.000
51	A	316	LEU	0	0.038	0.025	19.319	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	317	LEU	0	-0.005	0.008	17.130	0.006	0.006	0.000	0.000	0.000	0.000
53	A	318	ALA	0	0.027	0.042	15.919	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	319	SER	0	0.011	-0.021	11.348	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	320	THR	0	0.004	-0.021	12.607	0.033	0.033	0.000	0.000	0.000	0.000
56	A	321	LEU	0	0.004	0.011	8.299	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	322	LYS	1	0.807	0.897	12.891	0.018	0.018	0.000	0.000	0.000	0.000
58	A	323	PRO	0	0.002	0.007	16.028	0.024	0.024	0.000	0.000	0.000	0.000
59	A	324	GLU	-1	-0.725	-0.853	18.330	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	325	THR	0	-0.035	-0.034	18.479	0.017	0.017	0.000	0.000	0.000	0.000
61	A	326	ALA	0	0.010	0.005	20.608	0.008	0.008	0.000	0.000	0.000	0.000
62	A	327	TYR	0	0.000	-0.003	21.776	0.000	0.000	0.000	0.000	0.000	0.000
63	A	328	GLY	0	0.062	0.014	23.900	0.004	0.004	0.000	0.000	0.000	0.000
64	A	329	GLN	0	-0.108	-0.048	20.802	0.002	0.002	0.000	0.000	0.000	0.000
65	A	330	ASN	0	0.038	0.006	22.862	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	331	TYR	0	-0.016	-0.038	21.593	0.007	0.007	0.000	0.000	0.000	0.000
67	A	332	THR	0	0.033	0.011	18.404	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	333	PHE	0	-0.005	0.001	15.305	0.018	0.018	0.000	0.000	0.000	0.000
69	A	334	VAL	0	0.057	0.026	14.902	-0.043	-0.043	0.000	0.000	0.000	0.000
70	A	335	ASN	0	0.019	-0.007	10.798	0.066	0.066	0.000	0.000	0.000	0.000
71	A	336	PRO	0	-0.022	-0.014	14.349	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	337	GLY	0	0.032	0.017	16.100	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	338	GLU	-1	-0.895	-0.939	11.798	-0.171	-0.171	0.000	0.000	0.000	0.000
74	A	339	TYR	0	-0.014	-0.021	15.139	0.016	0.016	0.000	0.000	0.000	0.000
75	A	340	TYR	0	-0.058	-0.043	13.051	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	341	TYR	0	-0.049	-0.065	16.237	0.041	0.041	0.000	0.000	0.000	0.000
77	A	342	VAL	0	0.012	0.012	19.101	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	343	THR	0	-0.010	-0.028	20.446	0.004	0.004	0.000	0.000	0.000	0.000
79	A	344	LEU	0	0.020	0.016	23.232	0.010	0.010	0.000	0.000	0.000	0.000
80	A	345	GLY	0	0.033	-0.001	23.754	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	346	PHE	0	-0.016	-0.011	24.631	0.016	0.016	0.000	0.000	0.000	0.000
82	A	347	ASN	0	0.083	0.061	25.059	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	348	LYS	1	0.983	0.998	26.093	0.138	0.138	0.000	0.000	0.000	0.000
84	A	349	GLN	0	-0.033	-0.024	20.360	0.009	0.009	0.000	0.000	0.000	0.000
85	A	350	ARG	1	0.936	0.981	24.691	0.160	0.160	0.000	0.000	0.000	0.000
86	A	351	LEU	0	-0.009	-0.004	23.596	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	352	HIS	0	-0.018	-0.008	26.839	0.016	0.016	0.000	0.000	0.000	0.000
88	A	353	TYR	0	0.006	0.006	24.214	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	354	GLY	0	0.039	0.010	28.737	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	355	ASP	-1	-0.813	-0.897	31.530	-0.144	-0.144	0.000	0.000	0.000	0.000
91	A	356	LYS	1	0.775	0.897	26.501	0.156	0.156	0.000	0.000	0.000	0.000
92	A	357	ASN	0	0.047	0.012	23.189	0.007	0.007	0.000	0.000	0.000	0.000
93	A	358	TYR	0	-0.014	-0.001	21.629	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	359	VAL	0	0.020	0.012	22.356	0.018	0.018	0.000	0.000	0.000	0.000
95	A	360	ASN	0	-0.043	-0.045	22.952	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	361	ASN	0	-0.029	-0.013	25.033	0.027	0.027	0.000	0.000	0.000	0.000
97	A	362	VAL	0	0.018	0.007	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	363	MET	0	-0.027	0.004	28.612	0.007	0.007	0.000	0.000	0.000	0.000
99	A	364	THR	0	0.017	-0.026	30.159	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	365	ARG	1	0.958	0.966	31.143	0.107	0.107	0.000	0.000	0.000	0.000
101	A	366	ASP	-1	-0.884	-0.946	32.188	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	367	GLU	-1	-0.777	-0.853	33.326	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	368	ILE	0	-0.053	-0.028	27.239	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	369	ILE	0	-0.039	-0.031	30.758	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	370	ASP	-1	-0.904	-0.936	32.638	-0.091	-0.091	0.000	0.000	0.000	0.000
106	A	371	SER	0	-0.097	-0.064	31.419	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	372	CYS	0	-0.085	-0.015	28.023	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	373	GLU	-1	-0.825	-0.914	29.855	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	374	ASN	0	-0.065	-0.040	25.738	0.015	0.015	0.000	0.000	0.000	0.000
110	A	375	VAL	0	0.029	0.007	25.106	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	376	TYR	0	-0.043	-0.032	20.401	0.003	0.003	0.000	0.000	0.000	0.000
112	A	377	ILE	0	0.013	0.009	19.049	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	378	CYS	0	-0.030	-0.027	15.032	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	379	SER	0	0.035	0.019	10.524	0.036	0.036	0.000	0.000	0.000	0.000
115	A	380	GLU	-1	-0.801	-0.879	12.848	-0.353	-0.353	0.000	0.000	0.000	0.000
116	A	381	ASN	0	-0.088	-0.054	7.541	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	382	SER	0	-0.025	-0.006	10.397	0.001	0.001	0.000	0.000	0.000	0.000
118	A	383	LEU	0	0.042	0.033	12.213	0.030	0.030	0.000	0.000	0.000	0.000
119	A	384	TYR	0	0.098	0.031	14.850	0.028	0.028	0.000	0.000	0.000	0.000
120	A	385	ASN	0	-0.007	0.001	10.195	0.068	0.068	0.000	0.000	0.000	0.000
121	A	386	LEU	0	0.018	0.001	14.420	0.030	0.030	0.000	0.000	0.000	0.000
122	A	387	ALA	0	-0.015	-0.002	16.915	0.032	0.032	0.000	0.000	0.000	0.000
123	A	388	TYR	0	-0.025	-0.015	16.589	0.024	0.024	0.000	0.000	0.000	0.000
124	A	389	GLN	0	-0.034	-0.013	13.997	0.016	0.016	0.000	0.000	0.000	0.000
125	A	390	GLY	0	0.037	0.015	19.326	0.018	0.018	0.000	0.000	0.000	0.000
126	A	391	VAL	0	-0.026	-0.004	19.142	0.022	0.022	0.000	0.000	0.000	0.000
127	A	392	ILE	0	0.004	0.007	19.213	0.018	0.018	0.000	0.000	0.000	0.000
128	A	393	PRO	0	0.014	0.012	22.602	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	394	MET	0	-0.068	-0.026	21.020	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	395	LEU	0	-0.022	-0.009	24.780	0.016	0.016	0.000	0.000	0.000	0.000
131	A	396	SER	0	0.014	-0.001	27.354	0.000	0.000	0.000	0.000	0.000	0.000
132	A	397	LYS	1	0.972	0.976	30.193	0.125	0.125	0.000	0.000	0.000	0.000
133	A	398	GLY	0	0.031	0.016	32.846	0.007	0.007	0.000	0.000	0.000	0.000
134	A	399	SER	0	-0.032	-0.019	33.380	0.004	0.004	0.000	0.000	0.000	0.000
135	A	400	SER	0	-0.019	-0.011	28.189	0.002	0.002	0.000	0.000	0.000	0.000
136	A	401	PRO	0	-0.005	0.012	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	402	PHE	0	-0.038	-0.016	24.672	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	403	SER	0	0.007	-0.004	21.794	0.014	0.014	0.000	0.000	0.000	0.000
139	A	404	ASP	-1	-0.841	-0.919	23.247	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	405	LEU	0	-0.041	-0.005	18.548	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	406	LEU	0	0.053	0.031	23.038	0.011	0.011	0.000	0.000	0.000	0.000
142	A	407	ILE	0	-0.044	-0.008	20.350	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	408	LEU	0	-0.028	-0.011	24.011	0.013	0.013	0.000	0.000	0.000	0.000
144	A	409	MET	0	-0.039	-0.011	24.408	0.013	0.013	0.000	0.000	0.000	0.000
145	A	410	LYS	1	0.926	0.969	18.750	0.193	0.193	0.000	0.000	0.000	0.000
146	A	411	ILE	0	0.030	0.014	20.988	0.015	0.015	0.000	0.000	0.000	0.000
147	A	412	LYS	1	0.909	0.959	18.675	0.055	0.055	0.000	0.000	0.000	0.000
148	A	413	GLY	0	0.036	0.013	17.894	0.005	0.005	0.000	0.000	0.000	0.000
149	A	414	GLU	-1	-0.895	-0.970	18.842	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	415	GLU	-1	-0.832	-0.881	21.666	-0.056	-0.056	0.000	0.000	0.000	0.000
151	A	416	LEU	0	-0.024	-0.007	19.460	0.000	0.000	0.000	0.000	0.000	0.000
152	A	417	VAL	0	-0.042	-0.029	20.942	0.005	0.005	0.000	0.000	0.000	0.000
153	A	418	GLY	0	-0.001	-0.014	23.238	0.003	0.003	0.000	0.000	0.000	0.000
154	A	419	LEU	0	-0.029	-0.001	24.728	0.001	0.001	0.000	0.000	0.000	0.000
155	A	420	ARG	1	0.927	0.958	26.075	0.040	0.040	0.000	0.000	0.000	0.000
156	A	421	THR	0	-0.072	-0.066	23.822	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	422	TYR	0	0.021	0.022	26.806	0.007	0.007	0.000	0.000	0.000	0.000
158	A	423	SER	0	0.068	0.047	23.627	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	424	ASN	0	-0.024	-0.033	25.751	0.016	0.016	0.000	0.000	0.000	0.000
160	A	425	LEU	0	-0.049	-0.031	22.568	0.002	0.002	0.000	0.000	0.000	0.000
161	A	426	SER	0	-0.004	0.009	25.205	0.008	0.008	0.000	0.000	0.000	0.000
162	A	427	GLU	-1	-0.808	-0.874	26.695	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	428	LYS	1	0.792	0.874	28.886	0.010	0.010	0.000	0.000	0.000	0.000
164	A	429	LYS	1	0.862	0.892	28.766	0.058	0.058	0.000	0.000	0.000	0.000
165	A	430	ASP	-1	-0.875	-0.908	30.164	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	431	LEU	0	-0.024	0.006	24.241	0.007	0.007	0.000	0.000	0.000	0.000
167	A	432	TYR	0	0.039	0.030	25.415	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	433	ILE	0	-0.015	0.009	20.076	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	434	LEU	0	0.012	0.010	20.553	0.013	0.013	0.000	0.000	0.000	0.000
170	A	435	PRO	0	0.001	0.004	18.131	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	436	MET	0	0.021	-0.002	13.022	0.021	0.021	0.000	0.000	0.000	0.000
172	A	437	THR	0	0.014	0.004	13.636	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	438	THR	0	-0.046	-0.022	10.186	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	439	ILE	0	-0.002	0.016	8.595	0.068	0.068	0.000	0.000	0.000	0.000
175	A	440	LYS	1	0.928	0.963	3.207	-2.076	-1.607	0.031	-0.084	-0.417	0.000
176	A	441	MET	0	0.067	0.032	6.344	-0.176	-0.176	0.000	0.000	0.000	0.000
177	A	442	ASN	0	-0.026	-0.011	2.497	-0.433	-0.093	1.897	-0.581	-1.656	-0.002
178	A	443	ILE	0	-0.065	-0.024	2.509	-1.899	-0.699	0.678	-0.312	-1.566	-0.002
179	A	444	ALA	0	0.014	0.003	5.490	0.352	0.352	0.000	0.000	0.000	0.000
180	A	445	THR	0	-0.001	-0.015	8.806	0.011	0.011	0.000	0.000	0.000	0.000
181	A	446	ALA	0	0.007	0.014	9.873	0.069	0.069	0.000	0.000	0.000	0.000
182	A	447	ILE	0	0.030	0.047	10.985	0.091	0.091	0.000	0.000	0.000	0.000
183	A	448	VAL	0	-0.041	-0.005	11.305	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	449	PRO	0	-0.003	0.009	14.429	0.034	0.034	0.000	0.000	0.000	0.000
185	A	450	CYS	0	-0.058	0.008	16.459	0.015	0.015	0.000	0.000	0.000	0.000
186	A	451	VAL	0	0.006	-0.016	18.410	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	452	SER	0	-0.018	-0.023	19.971	0.019	0.019	0.000	0.000	0.000	0.000
188	A	453	SER	0	0.059	0.030	21.720	0.016	0.016	0.000	0.000	0.000	0.000
189	A	454	ASP	-1	-0.787	-0.861	20.557	0.037	0.037	0.000	0.000	0.000	0.000
190	A	455	SER	0	-0.033	-0.058	15.525	0.019	0.019	0.000	0.000	0.000	0.000
191	A	456	ALA	0	0.052	0.020	16.177	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	457	ASP	-1	-0.839	-0.925	12.484	0.290	0.290	0.000	0.000	0.000	0.000
193	A	458	ASP	-1	-0.772	-0.851	15.329	0.020	0.020	0.000	0.000	0.000	0.000
194	A	459	TYR	0	-0.003	0.000	17.791	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	460	ALA	0	-0.009	0.002	17.596	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	461	CYS	0	-0.083	-0.035	16.997	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	462	LEU	0	0.042	0.017	19.047	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	463	GLN	0	-0.003	0.006	22.406	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	464	ASP	-1	-0.788	-0.877	21.320	0.137	0.137	0.000	0.000	0.000	0.000
200	A	465	ILE	0	0.013	-0.004	20.349	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	466	ARG	1	0.897	0.955	24.223	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	467	ARG	1	0.858	0.922	23.964	-0.128	-0.128	0.000	0.000	0.000	0.000
203	A	468	LYS	1	0.761	0.880	22.283	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	469	GLN	0	0.056	0.020	27.973	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	470	ALA	0	0.036	0.018	29.706	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	471	TYR	0	0.005	0.005	22.670	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	472	TYR	0	-0.033	-0.026	20.465	0.003	0.003	0.000	0.000	0.000	0.000
208	A	473	CYS	0	-0.061	-0.035	26.596	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	474	GLU	-1	-0.922	-0.929	29.848	0.008	0.008	0.000	0.000	0.000	0.000
210	A	475	LYS	1	0.784	0.898	21.759	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	476	TYR	0	-0.018	-0.021	20.517	0.000	0.000	0.000	0.000	0.000	0.000
212	A	477	ASN	0	0.052	0.037	26.747	0.007	0.007	0.000	0.000	0.000	0.000
213	A	478	LEU	0	-0.041	-0.018	24.413	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	479	LYS	1	0.888	0.932	29.070	0.005	0.005	0.000	0.000	0.000	0.000
215	A	480	ASP	-1	-0.805	-0.911	30.995	0.026	0.026	0.000	0.000	0.000	0.000
216	A	481	GLU	-1	-0.784	-0.898	31.939	0.003	0.003	0.000	0.000	0.000	0.000
217	A	482	PHE	0	0.005	0.009	29.310	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	483	LEU	0	-0.011	0.025	25.990	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	484	HIS	1	0.806	0.887	28.289	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	485	ASN	0	-0.005	0.020	27.340	0.005	0.005	0.000	0.000	0.000	0.000
221	A	486	GLU	-1	-0.844	-0.915	28.056	0.012	0.012	0.000	0.000	0.000	0.000
222	A	487	SER	0	-0.032	-0.022	24.060	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	488	PHE	0	0.053	0.029	26.506	0.008	0.008	0.000	0.000	0.000	0.000
224	A	489	SER	0	-0.025	-0.021	24.996	0.000	0.000	0.000	0.000	0.000	0.000
225	A	490	CYS	0	-0.057	-0.006	23.390	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	491	ILE	0	-0.025	-0.023	20.530	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	492	GLN	0	0.014	0.008	24.773	0.009	0.009	0.000	0.000	0.000	0.000
228	A	493	LEU	0	-0.040	-0.034	21.753	0.001	0.001	0.000	0.000	0.000	0.000
229	A	494	PRO	0	-0.046	-0.027	26.137	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	495	ASP	-1	-0.857	-0.923	28.905	0.082	0.082	0.000	0.000	0.000	0.000
231	A	496	ILE	0	-0.120	-0.048	24.619	0.003	0.003	0.000	0.000	0.000	0.000
232	A	497	GLY	0	0.052	0.040	28.493	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	498	ASP	-1	-0.881	-0.954	26.869	0.049	0.049	0.000	0.000	0.000	0.000
234	A	499	ASN	0	-0.036	-0.030	25.249	0.006	0.006	0.000	0.000	0.000	0.000
235	A	500	THR	0	0.050	0.019	21.848	0.016	0.016	0.000	0.000	0.000	0.000
236	A	501	GLY	0	-0.034	-0.016	19.828	0.024	0.024	0.000	0.000	0.000	0.000
237	A	502	LYS	1	0.887	0.922	20.822	-0.077	-0.077	0.000	0.000	0.000	0.000
238	A	503	TYR	0	0.037	0.016	23.801	0.017	0.017	0.000	0.000	0.000	0.000
239	A	504	PHE	0	0.007	-0.019	19.370	0.012	0.012	0.000	0.000	0.000	0.000
240	A	505	TYR	0	-0.029	-0.012	19.741	0.025	0.025	0.000	0.000	0.000	0.000
241	A	506	GLU	-1	-0.816	-0.890	21.159	0.124	0.124	0.000	0.000	0.000	0.000
242	A	507	MET	0	-0.017	0.004	22.180	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	508	GLU	-1	-0.893	-0.939	19.068	0.353	0.353	0.000	0.000	0.000	0.000
244	A	509	LYS	1	0.910	0.953	20.982	-0.152	-0.152	0.000	0.000	0.000	0.000
245	A	510	ILE	0	-0.006	0.020	17.247	0.019	0.019	0.000	0.000	0.000	0.000
246	A	511	SER	0	-0.019	-0.020	20.739	-0.037	-0.037	0.000	0.000	0.000	0.000
247	A	512	SER	0	-0.007	-0.008	19.079	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	513	TYR	0	-0.013	-0.024	14.589	0.023	0.023	0.000	0.000	0.000	0.000
249	A	514	LYS	1	0.935	0.961	14.211	-0.146	-0.146	0.000	0.000	0.000	0.000
250	A	515	ASP	-1	-0.787	-0.875	14.561	0.372	0.372	0.000	0.000	0.000	0.000
251	A	516	ALA	0	0.020	0.000	12.893	0.051	0.051	0.000	0.000	0.000	0.000
252	A	517	LYS	1	0.810	0.893	12.619	-0.224	-0.224	0.000	0.000	0.000	0.000
253	A	518	LEU	0	0.027	0.020	13.353	0.039	0.039	0.000	0.000	0.000	0.000
254	A	519	GLN	0	-0.041	-0.023	6.616	0.091	0.091	0.000	0.000	0.000	0.000
255	A	520	LYS	1	1.001	0.985	9.913	-1.264	-1.264	0.000	0.000	0.000	0.000
256	A	521	VAL	0	0.053	0.061	11.955	-0.082	-0.082	0.000	0.000	0.000	0.000
257	A	522	LYS	1	0.827	0.915	9.549	-0.492	-0.492	0.000	0.000	0.000	0.000
258	A	523	GLU	-1	-0.867	-0.938	8.723	1.503	1.503	0.000	0.000	0.000	0.000
259	A	524	THR	0	-0.071	-0.044	11.545	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	525	LEU	0	-0.003	0.001	15.126	-0.059	-0.059	0.000	0.000	0.000	0.000
261	A	526	TYR	0	-0.002	0.007	12.507	-0.076	-0.076	0.000	0.000	0.000	0.000
262	A	527	LYS	1	0.871	0.924	10.322	-0.770	-0.770	0.000	0.000	0.000	0.000
263	A	528	LYS	1	0.896	0.941	15.687	-0.204	-0.204	0.000	0.000	0.000	0.000
264	A	529	GLN	0	0.015	0.003	18.008	-0.038	-0.038	0.000	0.000	0.000	0.000
265	A	530	TYR	0	-0.042	-0.010	16.639	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	531	PHE	0	0.016	-0.002	16.179	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	532	GLU	-1	-0.826	-0.896	20.990	0.134	0.134	0.000	0.000	0.000	0.000
268	A	533	GLY	0	0.012	0.014	22.511	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	534	THR	0	-0.086	-0.045	23.909	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	535	MET	0	0.003	0.014	24.149	0.004	0.004	0.000	0.000	0.000	0.000
271	A	536	THR	0	0.026	0.007	27.077	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	537	VAL	0	0.016	0.026	27.303	0.001	0.001	0.000	0.000	0.000	0.000
273	A	538	GLU	-1	-0.833	-0.889	30.209	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	539	PRO	0	-0.046	-0.026	30.250	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	540	TYR	0	0.046	-0.031	27.361	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	541	LYS	1	0.863	0.915	29.487	0.009	0.009	0.000	0.000	0.000	0.000
277	A	542	GLY	0	0.014	0.004	30.641	0.000	0.000	0.000	0.000	0.000	0.000
278	A	543	MET	0	-0.073	-0.015	27.797	0.001	0.001	0.000	0.000	0.000	0.000
279	A	544	LYS	1	0.916	0.958	24.572	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	545	ILE	0	0.042	0.020	19.281	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	546	TYR	0	0.006	-0.004	20.231	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	547	ASN	0	-0.023	-0.003	21.509	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	548	CYS	0	-0.017	0.019	24.031	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	549	ARG	1	0.846	0.884	14.881	0.123	0.123	0.000	0.000	0.000	0.000
285	A	550	LYS	1	0.951	0.978	21.228	0.097	0.097	0.000	0.000	0.000	0.000
286	A	551	LEU	0	0.035	0.019	22.572	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	552	VAL	0	0.026	0.011	22.260	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	553	LYS	1	0.838	0.916	16.237	0.291	0.291	0.000	0.000	0.000	0.000
289	A	554	GLN	0	0.007	0.000	21.974	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	555	TYR	0	0.019	0.011	25.353	0.002	0.002	0.000	0.000	0.000	0.000
291	A	556	ILE	0	-0.010	-0.016	20.902	0.001	0.001	0.000	0.000	0.000	0.000
292	A	557	ILE	0	-0.034	-0.007	21.110	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	558	LYS	1	0.883	0.951	24.887	0.097	0.097	0.000	0.000	0.000	0.000
294	A	559	ASN	0	-0.026	-0.020	27.930	0.010	0.010	0.000	0.000	0.000	0.000
295	A	560	ASN	0	-0.033	-0.004	26.421	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	561	GLU	-1	-0.712	-0.818	25.073	-0.118	-0.118	0.000	0.000	0.000	0.000
297	A	562	GLY	0	0.002	-0.018	21.349	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	563	PHE	0	-0.060	-0.018	18.667	0.012	0.012	0.000	0.000	0.000	0.000
299	A	564	LEU	0	-0.031	0.000	17.356	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	565	TYR	0	-0.034	-0.041	9.651	0.065	0.065	0.000	0.000	0.000	0.000
301	A	566	SER	0	0.007	0.002	11.869	-0.048	-0.048	0.000	0.000	0.000	0.000
302	A	567	GLU	-1	-0.743	-0.825	6.337	-1.355	-1.355	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:LEU)