FMO DATABASE

FMODB ID: Q1QGY

Calculation Name: 4FZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZS

Chain ID: A

ChEMBL ID:

UniProt ID: Q13596

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2085786.522813
FMO2-HF: Nuclear repulsion	1999634.531475
FMO2-HF: Total energy	-86151.991337
FMO2-MP2: Total energy	-86407.672239

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:305:SER)

Summations of interaction energy for fragment #1(A:305:SER)

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.
-13.18	-6.756	2.589	-3.518	-5.495	0.028

Interaction energy analysis for fragmet #1(A:305:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.007

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	307	ILE	0	0.015	0.024	2.352	-6.531	-2.357	1.761	-2.389	-3.546	0.018
4	A	308	TRP	0	0.058	0.028	2.473	-7.288	-5.501	0.828	-0.998	-1.616	0.010
5	A	309	PHE	0	-0.064	-0.050	4.365	-2.780	-2.367	0.001	-0.129	-0.286	0.000
6	A	310	GLU	-1	-0.903	-0.952	6.435	2.170	2.170	0.000	0.000	0.000	0.000
7	A	311	GLU	-1	-0.908	-0.947	7.662	2.380	2.380	0.000	0.000	0.000	0.000
8	A	312	LYS	1	0.795	0.900	8.080	-1.470	-1.470	0.000	0.000	0.000	0.000
9	A	313	LEU	0	-0.032	-0.008	10.104	-0.284	-0.284	0.000	0.000	0.000	0.000
10	A	314	GLN	0	0.086	0.046	12.369	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	315	GLU	-1	-0.936	-0.969	12.393	0.697	0.697	0.000	0.000	0.000	0.000
12	A	316	VAL	0	-0.024	-0.015	13.870	-0.133	-0.133	0.000	0.000	0.000	0.000
13	A	317	GLU	-1	-0.896	-0.958	16.153	0.552	0.552	0.000	0.000	0.000	0.000
14	A	318	CYS	0	-0.051	-0.006	17.952	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	319	GLU	-1	-0.891	-0.972	18.194	0.303	0.303	0.000	0.000	0.000	0.000
16	A	320	GLU	-1	-0.830	-0.907	20.245	0.259	0.259	0.000	0.000	0.000	0.000
17	A	321	GLN	0	-0.010	-0.003	22.133	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	322	ARG	1	0.870	0.928	21.022	-0.396	-0.396	0.000	0.000	0.000	0.000
19	A	323	LEU	0	-0.009	-0.023	23.481	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	324	ARG	1	0.989	1.011	25.255	-0.240	-0.240	0.000	0.000	0.000	0.000
21	A	325	LYS	1	0.939	0.972	28.075	-0.225	-0.225	0.000	0.000	0.000	0.000
22	A	326	LEU	0	-0.010	-0.001	28.637	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	327	HIS	0	0.043	0.018	29.763	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	328	ALA	0	0.014	0.015	31.550	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	329	VAL	0	-0.030	-0.006	33.914	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	330	VAL	0	0.010	-0.012	32.855	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	331	GLU	-1	-0.903	-0.969	34.941	0.096	0.096	0.000	0.000	0.000	0.000
28	A	332	THR	0	-0.089	-0.032	37.018	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	333	LEU	0	-0.005	-0.004	37.899	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	334	VAL	0	0.004	-0.002	37.100	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	335	ASN	0	-0.007	-0.013	39.762	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	336	HIS	0	0.049	0.043	42.539	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	337	ARG	1	0.897	0.942	44.139	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	338	LYS	1	0.939	0.988	41.678	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	339	GLU	-1	-0.924	-0.977	45.553	0.061	0.061	0.000	0.000	0.000	0.000
36	A	340	LEU	0	-0.036	-0.011	48.362	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	341	ALA	0	0.058	0.034	48.812	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	342	LEU	0	-0.046	-0.007	48.546	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	343	ASN	0	0.002	-0.028	51.312	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	344	THR	0	-0.002	0.001	53.460	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	345	ALA	0	0.096	0.056	54.111	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	346	GLN	0	-0.103	-0.042	55.733	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	347	PHE	0	-0.009	-0.003	57.423	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	348	ALA	0	0.078	0.035	59.241	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	349	LYS	1	0.954	0.979	59.351	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	350	SER	0	-0.055	-0.034	61.596	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	351	LEU	0	0.017	0.008	63.115	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	352	ALA	0	0.040	0.022	64.775	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	353	MET	0	-0.083	-0.028	65.927	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	354	LEU	0	0.020	-0.014	66.806	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	355	GLY	0	0.017	0.007	69.218	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	356	SER	0	-0.080	-0.022	70.227	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	357	SER	0	-0.048	-0.034	71.971	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	358	GLU	-1	-0.892	-0.927	73.893	0.024	0.024	0.000	0.000	0.000	0.000
55	A	359	ASP	-1	-0.871	-0.938	75.804	0.020	0.020	0.000	0.000	0.000	0.000
56	A	360	ASN	0	-0.083	-0.025	78.628	0.000	0.000	0.000	0.000	0.000	0.000
57	A	361	THR	0	0.043	-0.005	77.819	0.001	0.001	0.000	0.000	0.000	0.000
58	A	362	ALA	0	-0.036	-0.007	77.226	0.000	0.000	0.000	0.000	0.000	0.000
59	A	363	LEU	0	-0.006	-0.013	73.569	0.001	0.001	0.000	0.000	0.000	0.000
60	A	364	SER	0	0.017	0.005	73.417	0.001	0.001	0.000	0.000	0.000	0.000
61	A	365	ARG	1	0.953	0.975	72.424	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	366	ALA	0	-0.005	0.009	71.421	0.001	0.001	0.000	0.000	0.000	0.000
63	A	367	LEU	0	-0.007	0.003	68.874	0.001	0.001	0.000	0.000	0.000	0.000
64	A	368	SER	0	0.025	-0.005	67.544	0.001	0.001	0.000	0.000	0.000	0.000
65	A	369	GLN	0	-0.010	-0.009	67.069	0.000	0.000	0.000	0.000	0.000	0.000
66	A	370	LEU	0	-0.014	-0.008	63.651	0.001	0.001	0.000	0.000	0.000	0.000
67	A	371	ALA	0	-0.020	0.000	63.162	0.001	0.001	0.000	0.000	0.000	0.000
68	A	372	GLU	-1	-0.912	-0.959	62.065	0.027	0.027	0.000	0.000	0.000	0.000
69	A	373	VAL	0	-0.088	-0.045	61.435	0.001	0.001	0.000	0.000	0.000	0.000
70	A	374	GLU	-1	-0.893	-0.974	58.726	0.043	0.043	0.000	0.000	0.000	0.000
71	A	375	GLU	-1	-0.939	-0.947	57.510	0.032	0.032	0.000	0.000	0.000	0.000
72	A	376	LYS	1	0.933	0.959	56.638	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	377	ILE	0	-0.046	-0.030	54.946	0.002	0.002	0.000	0.000	0.000	0.000
74	A	378	GLU	-1	-0.910	-0.935	52.610	0.042	0.042	0.000	0.000	0.000	0.000
75	A	379	GLN	0	0.058	0.004	51.814	0.002	0.002	0.000	0.000	0.000	0.000
76	A	380	LEU	0	-0.016	0.009	51.148	0.001	0.001	0.000	0.000	0.000	0.000
77	A	381	HIS	0	-0.011	-0.004	49.017	0.005	0.005	0.000	0.000	0.000	0.000
78	A	382	GLN	0	-0.030	-0.028	47.324	0.006	0.006	0.000	0.000	0.000	0.000
79	A	383	GLU	-1	-0.975	-0.989	46.586	0.047	0.047	0.000	0.000	0.000	0.000
80	A	384	GLN	0	-0.032	-0.020	44.743	0.006	0.006	0.000	0.000	0.000	0.000
81	A	385	ALA	0	0.023	0.024	43.342	0.005	0.005	0.000	0.000	0.000	0.000
82	A	386	ASN	0	-0.094	-0.032	41.722	0.006	0.006	0.000	0.000	0.000	0.000
83	A	387	ASN	0	0.015	0.024	41.164	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	388	ASP	-1	-0.917	-0.976	36.774	0.072	0.072	0.000	0.000	0.000	0.000
85	A	389	PHE	0	-0.069	-0.044	35.923	0.008	0.008	0.000	0.000	0.000	0.000
86	A	390	PHE	0	0.033	0.003	35.931	0.006	0.006	0.000	0.000	0.000	0.000
87	A	391	LEU	0	0.065	0.049	33.673	0.001	0.001	0.000	0.000	0.000	0.000
88	A	392	LEU	0	-0.020	-0.024	30.474	0.006	0.006	0.000	0.000	0.000	0.000
89	A	393	ALA	0	0.022	-0.003	31.327	0.011	0.011	0.000	0.000	0.000	0.000
90	A	394	GLU	-1	-0.905	-0.953	32.282	0.096	0.096	0.000	0.000	0.000	0.000
91	A	395	LEU	0	-0.063	-0.021	28.404	0.005	0.005	0.000	0.000	0.000	0.000
92	A	396	LEU	0	-0.032	-0.006	27.107	0.013	0.013	0.000	0.000	0.000	0.000
93	A	397	SER	0	0.024	0.000	27.648	0.017	0.017	0.000	0.000	0.000	0.000
94	A	398	ASP	-1	-0.953	-0.959	26.327	0.117	0.117	0.000	0.000	0.000	0.000
95	A	399	TYR	0	0.044	0.018	18.755	0.024	0.024	0.000	0.000	0.000	0.000
96	A	400	ILE	0	-0.043	-0.028	23.068	0.023	0.023	0.000	0.000	0.000	0.000
97	A	401	ARG	1	0.932	0.963	24.148	-0.114	-0.114	0.000	0.000	0.000	0.000
98	A	402	LEU	0	0.019	0.019	19.285	0.002	0.002	0.000	0.000	0.000	0.000
99	A	403	LEU	0	-0.018	-0.024	18.500	0.019	0.019	0.000	0.000	0.000	0.000
100	A	404	ALA	0	0.009	0.009	19.602	0.029	0.029	0.000	0.000	0.000	0.000
101	A	405	ILE	0	-0.038	-0.013	19.645	0.005	0.005	0.000	0.000	0.000	0.000
102	A	406	VAL	0	-0.017	-0.006	15.360	0.000	0.000	0.000	0.000	0.000	0.000
103	A	407	ARG	1	0.876	0.932	15.942	-0.364	-0.364	0.000	0.000	0.000	0.000
104	A	408	ALA	0	0.004	0.017	17.617	0.018	0.018	0.000	0.000	0.000	0.000
105	A	409	ALA	0	0.024	0.025	15.564	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	410	PHE	0	-0.021	-0.030	9.554	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	411	ASP	-1	-0.874	-0.918	14.306	0.293	0.293	0.000	0.000	0.000	0.000
108	A	412	GLN	0	0.014	-0.012	17.191	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	413	ARG	1	0.849	0.935	6.843	-0.351	-0.351	0.000	0.000	0.000	0.000
110	A	414	MET	0	-0.002	0.015	11.485	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	415	LYS	1	0.909	0.935	14.598	-0.280	-0.280	0.000	0.000	0.000	0.000
112	A	416	THR	0	-0.070	-0.040	15.538	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	417	TRP	0	0.019	0.010	9.346	0.009	0.009	0.000	0.000	0.000	0.000
114	A	418	GLN	0	0.054	0.010	13.826	-0.069	-0.069	0.000	0.000	0.000	0.000
115	A	419	ARG	1	0.910	0.985	16.542	0.000	0.000	0.000	0.000	0.000	0.000
116	A	420	TRP	0	-0.011	-0.006	9.807	0.026	0.026	0.000	0.000	0.000	0.000
117	A	421	GLN	0	0.009	0.006	11.820	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	422	ASP	-1	-0.859	-0.923	15.948	0.048	0.048	0.000	0.000	0.000	0.000
119	A	423	ALA	0	-0.071	-0.037	19.469	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	424	GLN	0	0.007	-0.007	13.168	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	425	ALA	0	0.028	0.019	18.570	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	426	THR	0	-0.080	-0.042	20.467	0.004	0.004	0.000	0.000	0.000	0.000
123	A	427	LEU	0	-0.002	0.000	19.980	0.000	0.000	0.000	0.000	0.000	0.000
124	A	428	GLN	0	-0.003	-0.011	20.144	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	429	LYS	1	1.014	1.018	22.670	0.031	0.031	0.000	0.000	0.000	0.000
126	A	430	LYS	1	0.747	0.852	25.858	0.068	0.068	0.000	0.000	0.000	0.000
127	A	431	ARG	1	0.914	0.954	20.395	0.196	0.196	0.000	0.000	0.000	0.000
128	A	432	GLU	-1	-0.932	-0.954	24.970	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	433	ALA	0	-0.051	-0.035	28.301	0.006	0.006	0.000	0.000	0.000	0.000
130	A	434	GLU	-1	-0.901	-0.946	30.350	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	435	ALA	0	-0.006	-0.006	30.062	0.004	0.004	0.000	0.000	0.000	0.000
132	A	436	ARG	1	0.881	0.949	31.593	0.054	0.054	0.000	0.000	0.000	0.000
133	A	437	LEU	0	-0.016	-0.027	34.809	0.003	0.003	0.000	0.000	0.000	0.000
134	A	438	LEU	0	-0.014	0.009	33.914	0.003	0.003	0.000	0.000	0.000	0.000
135	A	439	TRP	0	0.018	0.005	36.574	0.004	0.004	0.000	0.000	0.000	0.000
136	A	440	ALA	0	0.004	0.004	38.825	0.004	0.004	0.000	0.000	0.000	0.000
137	A	441	ASN	0	-0.051	-0.023	40.564	0.005	0.005	0.000	0.000	0.000	0.000
138	A	442	LYS	1	0.995	0.987	41.907	0.047	0.047	0.000	0.000	0.000	0.000
139	A	443	PRO	0	-0.008	-0.027	40.860	0.000	0.000	0.000	0.000	0.000	0.000
140	A	444	ASP	-1	-0.902	-0.930	41.253	-0.044	-0.044	0.000	0.000	0.000	0.000
141	A	445	LYS	1	1.009	0.992	39.043	0.034	0.034	0.000	0.000	0.000	0.000
142	A	446	LEU	0	-0.015	0.001	35.697	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	447	GLN	0	-0.087	-0.044	36.033	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	448	GLN	0	0.027	0.016	34.893	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	449	ALA	0	0.010	-0.002	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	450	LYS	1	0.957	0.990	31.453	0.076	0.076	0.000	0.000	0.000	0.000
147	A	451	ASP	-1	-0.861	-0.937	31.196	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	452	GLU	-1	-0.863	-0.899	30.190	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	453	ILE	0	-0.061	-0.035	26.168	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	454	LEU	0	0.036	0.025	26.374	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	455	GLU	-1	-0.865	-0.926	27.377	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	456	TRP	0	-0.040	-0.047	23.545	0.002	0.002	0.000	0.000	0.000	0.000
153	A	457	GLU	-1	-0.785	-0.891	22.323	-0.175	-0.175	0.000	0.000	0.000	0.000
154	A	458	SER	0	-0.019	-0.001	21.967	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	459	ARG	1	0.823	0.924	23.010	0.054	0.054	0.000	0.000	0.000	0.000
156	A	460	VAL	0	0.025	0.005	17.297	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	461	THR	0	0.005	0.005	17.654	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	462	GLN	0	-0.045	-0.014	17.925	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	463	TYR	0	-0.009	-0.029	18.100	0.010	0.010	0.000	0.000	0.000	0.000
160	A	464	GLU	-1	-0.840	-0.905	11.754	-0.512	-0.512	0.000	0.000	0.000	0.000
161	A	465	ARG	1	0.937	0.983	13.894	0.210	0.210	0.000	0.000	0.000	0.000
162	A	466	ASP	-1	-0.857	-0.944	15.340	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	467	PHE	0	0.009	-0.006	8.495	0.060	0.060	0.000	0.000	0.000	0.000
164	A	468	GLU	-1	-0.916	-0.960	10.242	-0.676	-0.676	0.000	0.000	0.000	0.000
165	A	469	ARG	1	0.815	0.901	11.871	0.134	0.134	0.000	0.000	0.000	0.000
166	A	470	ILE	0	0.006	0.009	13.298	0.012	0.012	0.000	0.000	0.000	0.000
167	A	471	SER	0	0.042	0.019	8.504	0.109	0.109	0.000	0.000	0.000	0.000
168	A	472	THR	0	-0.066	-0.026	10.171	-0.043	-0.043	0.000	0.000	0.000	0.000
169	A	473	VAL	0	-0.011	-0.010	11.898	0.035	0.035	0.000	0.000	0.000	0.000
170	A	474	VAL	0	0.023	0.023	10.120	0.030	0.030	0.000	0.000	0.000	0.000
171	A	475	ARG	1	0.972	0.987	4.556	1.590	1.640	-0.001	-0.002	-0.047	0.000
172	A	476	LYS	1	0.934	0.968	10.355	0.088	0.088	0.000	0.000	0.000	0.000
173	A	477	GLU	-1	-0.904	-0.971	14.034	0.094	0.094	0.000	0.000	0.000	0.000
174	A	478	VAL	0	0.000	0.008	9.577	0.040	0.040	0.000	0.000	0.000	0.000
175	A	479	ILE	0	0.011	0.003	12.121	0.017	0.017	0.000	0.000	0.000	0.000
176	A	480	ARG	1	0.871	0.934	14.347	-0.066	-0.066	0.000	0.000	0.000	0.000
177	A	481	PHE	0	0.054	0.020	13.375	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	482	GLU	-1	-0.838	-0.920	11.884	0.404	0.404	0.000	0.000	0.000	0.000
179	A	483	LYS	1	0.923	0.957	16.572	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	484	GLU	-1	-0.862	-0.942	19.752	0.125	0.125	0.000	0.000	0.000	0.000
181	A	485	LYS	1	0.940	1.015	15.665	-0.483	-0.483	0.000	0.000	0.000	0.000
182	A	486	SER	0	-0.060	-0.046	19.924	0.012	0.012	0.000	0.000	0.000	0.000
183	A	487	LYS	1	0.878	0.941	21.454	-0.142	-0.142	0.000	0.000	0.000	0.000
184	A	488	ASP	-1	-0.896	-0.953	24.330	0.177	0.177	0.000	0.000	0.000	0.000
185	A	489	PHE	0	0.027	0.011	24.859	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	490	LYS	1	0.935	0.970	23.337	-0.272	-0.272	0.000	0.000	0.000	0.000
187	A	491	ASN	0	0.004	-0.005	28.516	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	492	HIS	0	0.017	0.027	29.515	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	493	VAL	0	0.013	0.006	32.078	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	494	ILE	0	-0.020	-0.001	32.239	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	495	LYS	1	0.973	0.991	32.086	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	496	TYR	0	0.017	0.008	36.810	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	497	LEU	0	0.026	-0.006	37.611	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	498	GLU	-1	-0.958	-0.972	38.884	0.104	0.104	0.000	0.000	0.000	0.000
195	A	499	THR	0	-0.035	-0.004	40.939	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	500	LEU	0	0.006	0.008	42.529	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	501	LEU	0	-0.006	-0.007	43.899	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	502	TYR	0	0.003	0.002	45.597	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	503	SER	0	0.010	-0.001	47.287	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	504	GLN	0	-0.027	-0.018	48.223	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	505	GLN	0	-0.029	-0.018	48.134	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	506	GLN	0	-0.023	-0.021	51.473	0.000	0.000	0.000	0.000	0.000	0.000
203	A	507	LEU	0	0.013	0.023	53.345	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	508	ALA	0	-0.014	-0.012	54.600	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	509	LYS	1	0.947	0.974	52.610	-0.061	-0.061	0.000	0.000	0.000	0.000
206	A	510	TYR	0	-0.038	-0.008	57.706	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	511	TRP	0	0.002	-0.019	59.222	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	512	GLU	-1	-0.985	-0.973	59.747	0.048	0.048	0.000	0.000	0.000	0.000
209	A	513	ALA	0	-0.088	-0.026	62.993	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:305:SER)