FMO DATABASE

FMODB ID: 894VY

Calculation Name: 3PFM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PFM

Chain ID: A

ChEMBL ID:

UniProt ID: Q4KKF5

Base Structure: X-ray

Registration Date: 2023-09-23

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	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3185575.949163
FMO2-HF: Nuclear repulsion	3088813.351471
FMO2-HF: Total energy	-96762.597692
FMO2-MP2: Total energy	-97048.381944

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:406:SER)

Summations of interaction energy for fragment #1(A:406: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.
-10.184	-3.109	3.408	-4.668	-5.816	-0.034

Interaction energy analysis for fragmet #1(A:406:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.019

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	408	ALA	0	0.037	0.022	3.155	-1.763	0.219	0.100	-0.770	-1.312	0.000
4	A	409	ASP	-1	-0.847	-0.926	2.203	-10.536	-6.796	3.172	-3.494	-3.418	-0.034
5	A	410	HIS	0	-0.033	-0.023	2.696	1.362	2.487	0.136	-0.368	-0.894	0.000
6	A	411	HIS	0	0.064	0.026	5.370	0.416	0.474	-0.001	-0.002	-0.055	0.000
7	A	412	ALA	0	-0.002	0.003	7.208	0.272	0.272	0.000	0.000	0.000	0.000
8	A	413	TRP	0	0.061	0.017	6.144	0.429	0.429	0.000	0.000	0.000	0.000
9	A	414	HIS	0	-0.018	0.001	8.889	0.096	0.096	0.000	0.000	0.000	0.000
10	A	415	ARG	1	0.841	0.895	10.780	0.295	0.295	0.000	0.000	0.000	0.000
11	A	416	LEU	0	-0.004	0.011	12.064	0.049	0.049	0.000	0.000	0.000	0.000
12	A	417	LEU	0	0.009	-0.019	12.033	0.062	0.062	0.000	0.000	0.000	0.000
13	A	418	ASP	-1	-0.815	-0.887	14.753	0.011	0.011	0.000	0.000	0.000	0.000
14	A	419	ARG	1	0.868	0.939	16.752	0.220	0.220	0.000	0.000	0.000	0.000
15	A	420	ALA	0	0.020	0.020	17.834	0.014	0.014	0.000	0.000	0.000	0.000
16	A	421	LEU	0	-0.081	-0.049	17.801	0.021	0.021	0.000	0.000	0.000	0.000
17	A	422	SER	0	-0.079	-0.071	20.588	0.017	0.017	0.000	0.000	0.000	0.000
18	A	423	GLU	-1	-0.868	-0.914	22.386	-0.147	-0.147	0.000	0.000	0.000	0.000
19	A	424	GLN	0	-0.040	-0.008	23.621	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	425	HIS	0	-0.029	-0.011	19.894	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	426	PHE	0	-0.004	-0.003	17.799	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	427	GLN	0	0.038	0.015	23.001	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	428	LEU	0	-0.025	-0.019	25.263	0.009	0.009	0.000	0.000	0.000	0.000
24	A	429	TYR	0	0.001	0.002	26.198	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	430	PHE	0	-0.016	-0.002	28.470	0.011	0.011	0.000	0.000	0.000	0.000
26	A	431	GLN	0	-0.014	0.000	29.231	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	432	PRO	0	0.056	0.036	31.606	0.007	0.007	0.000	0.000	0.000	0.000
28	A	433	VAL	0	-0.038	-0.006	34.460	0.003	0.003	0.000	0.000	0.000	0.000
29	A	434	VAL	0	0.022	0.009	36.446	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	435	ALA	0	0.017	0.001	39.928	0.005	0.005	0.000	0.000	0.000	0.000
31	A	436	ALA	0	0.020	0.027	42.261	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	437	ARG	1	0.901	0.938	43.210	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	438	ASP	-1	-0.860	-0.954	45.528	0.000	0.000	0.000	0.000	0.000	0.000
34	A	439	THR	0	0.032	0.026	41.230	0.001	0.001	0.000	0.000	0.000	0.000
35	A	440	HIS	0	0.001	0.002	42.047	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	441	LEU	0	-0.071	-0.021	44.566	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	442	VAL	0	0.027	0.010	39.717	0.002	0.002	0.000	0.000	0.000	0.000
38	A	443	LEU	0	-0.102	-0.044	39.677	0.001	0.001	0.000	0.000	0.000	0.000
39	A	444	HIS	0	0.012	-0.016	35.254	0.004	0.004	0.000	0.000	0.000	0.000
40	A	445	TYR	0	0.041	0.035	34.257	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	446	LYS	1	0.863	0.938	27.498	-0.056	-0.056	0.000	0.000	0.000	0.000
42	A	447	VAL	0	-0.005	-0.005	28.105	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	448	LEU	0	-0.115	-0.062	24.851	0.013	0.013	0.000	0.000	0.000	0.000
44	A	449	SER	0	0.046	0.015	21.559	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	450	ARG	1	0.819	0.907	21.043	0.048	0.048	0.000	0.000	0.000	0.000
46	A	451	LEU	0	0.024	0.019	16.406	0.003	0.003	0.000	0.000	0.000	0.000
47	A	452	LEU	0	-0.001	-0.009	20.233	0.003	0.003	0.000	0.000	0.000	0.000
48	A	453	ASP	-1	-0.752	-0.857	18.801	-0.290	-0.290	0.000	0.000	0.000	0.000
49	A	454	GLU	-1	-0.889	-0.953	18.357	-0.387	-0.387	0.000	0.000	0.000	0.000
50	A	455	GLN	0	-0.080	-0.038	20.510	0.035	0.035	0.000	0.000	0.000	0.000
51	A	456	GLY	0	-0.027	0.002	23.263	0.024	0.024	0.000	0.000	0.000	0.000
52	A	457	GLN	0	-0.134	-0.076	21.142	0.037	0.037	0.000	0.000	0.000	0.000
53	A	458	THR	0	-0.018	-0.005	21.836	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	459	ILE	0	0.016	0.011	15.684	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	460	PRO	0	0.033	-0.001	17.730	0.030	0.030	0.000	0.000	0.000	0.000
56	A	461	ALA	0	0.132	0.053	16.924	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	462	GLY	0	-0.034	0.004	16.008	0.032	0.032	0.000	0.000	0.000	0.000
58	A	463	ARG	1	0.889	0.932	13.175	0.066	0.066	0.000	0.000	0.000	0.000
59	A	464	PHE	0	0.031	0.019	11.866	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	465	LEU	0	0.002	-0.004	13.307	0.037	0.037	0.000	0.000	0.000	0.000
61	A	466	PRO	0	0.033	0.018	10.756	0.048	0.048	0.000	0.000	0.000	0.000
62	A	467	TRP	0	-0.003	-0.012	3.659	0.188	0.358	0.001	-0.034	-0.137	0.000
63	A	468	LEU	0	0.021	0.007	10.473	0.045	0.045	0.000	0.000	0.000	0.000
64	A	469	GLU	-1	-0.962	-0.969	13.429	0.489	0.489	0.000	0.000	0.000	0.000
65	A	470	ARG	1	0.870	0.948	6.338	-1.235	-1.235	0.000	0.000	0.000	0.000
66	A	471	PHE	0	-0.028	-0.009	8.200	0.051	0.051	0.000	0.000	0.000	0.000
67	A	472	GLY	0	0.018	0.029	12.939	-0.053	-0.053	0.000	0.000	0.000	0.000
68	A	473	TRP	0	-0.047	-0.040	14.160	-0.059	-0.059	0.000	0.000	0.000	0.000
69	A	474	THR	0	0.022	-0.007	17.754	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	475	SER	0	0.075	0.045	19.268	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	476	ARG	1	0.874	0.940	18.694	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	477	LEU	0	0.013	0.020	19.494	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	478	ASP	-1	-0.717	-0.741	21.943	0.112	0.112	0.000	0.000	0.000	0.000
74	A	479	LEU	0	-0.028	-0.024	24.738	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	480	LEU	0	-0.053	-0.010	23.066	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	481	MET	0	0.005	0.001	24.363	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	482	LEU	0	-0.005	0.008	26.998	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	483	GLU	-1	-0.817	-0.889	29.964	0.003	0.003	0.000	0.000	0.000	0.000
79	A	484	GLN	0	-0.035	-0.025	26.478	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	485	VAL	0	0.031	0.002	30.176	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	486	LEU	0	-0.016	-0.018	32.334	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	487	ARG	1	0.817	0.905	32.599	0.009	0.009	0.000	0.000	0.000	0.000
83	A	488	GLN	0	-0.008	-0.025	33.765	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	489	MET	0	-0.039	-0.006	35.669	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	490	ALA	0	0.013	0.030	38.184	0.001	0.001	0.000	0.000	0.000	0.000
86	A	491	SER	0	-0.112	-0.042	39.047	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	492	HIS	0	0.010	0.000	37.067	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	493	GLU	-1	-0.872	-0.952	42.429	0.006	0.006	0.000	0.000	0.000	0.000
89	A	494	ASP	-1	-0.860	-0.908	39.931	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	495	CYS	0	-0.048	-0.027	39.769	0.002	0.002	0.000	0.000	0.000	0.000
91	A	496	LEU	0	-0.001	-0.016	34.179	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	497	ALA	0	0.058	0.037	33.059	0.005	0.005	0.000	0.000	0.000	0.000
93	A	498	LEU	0	0.019	-0.006	28.112	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	499	ASN	0	0.020	0.006	25.154	0.012	0.012	0.000	0.000	0.000	0.000
95	A	500	LEU	0	0.008	0.020	26.877	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	501	SER	0	-0.057	-0.096	22.417	0.012	0.012	0.000	0.000	0.000	0.000
97	A	502	ALA	0	0.028	0.008	23.424	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	503	ALA	0	-0.050	-0.021	20.808	0.001	0.001	0.000	0.000	0.000	0.000
99	A	504	THR	0	0.008	-0.050	22.877	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	505	LEU	0	-0.053	-0.027	25.679	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	506	ALA	0	-0.030	-0.013	25.288	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	507	ASP	-1	-0.857	-0.914	25.378	0.165	0.165	0.000	0.000	0.000	0.000
103	A	508	PRO	0	-0.005	-0.022	27.454	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	509	HIS	0	0.001	0.006	27.461	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	510	ALA	0	-0.003	0.004	26.551	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	511	LEU	0	0.107	0.043	28.564	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	512	ASN	0	-0.010	-0.004	31.364	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	513	ARG	1	0.943	0.985	29.833	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	514	VAL	0	-0.001	-0.003	29.975	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	515	PHE	0	-0.007	-0.012	32.543	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	516	GLU	-1	-0.862	-0.899	35.223	0.051	0.051	0.000	0.000	0.000	0.000
112	A	517	ILE	0	-0.024	-0.011	31.252	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	518	LEU	0	-0.008	-0.017	34.929	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	519	ARG	1	0.864	0.911	37.497	-0.056	-0.056	0.000	0.000	0.000	0.000
115	A	520	GLN	0	-0.094	-0.044	37.363	0.000	0.000	0.000	0.000	0.000	0.000
116	A	521	HIS	1	0.842	0.931	36.847	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	522	SER	0	0.090	0.039	40.583	0.002	0.002	0.000	0.000	0.000	0.000
118	A	523	ASP	-1	-0.921	-0.965	43.117	0.017	0.017	0.000	0.000	0.000	0.000
119	A	524	LEU	0	-0.036	-0.021	38.470	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	525	GLY	0	0.033	-0.003	40.311	0.002	0.002	0.000	0.000	0.000	0.000
121	A	526	PRO	0	-0.023	-0.036	40.946	0.002	0.002	0.000	0.000	0.000	0.000
122	A	527	ARG	1	0.839	0.928	40.236	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	528	LEU	0	-0.020	0.015	33.764	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	529	THR	0	-0.020	-0.011	35.614	0.003	0.003	0.000	0.000	0.000	0.000
125	A	530	LEU	0	0.002	0.007	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	531	GLU	-1	-0.761	-0.851	30.291	0.063	0.063	0.000	0.000	0.000	0.000
127	A	532	ILE	0	0.009	0.003	28.646	0.006	0.006	0.000	0.000	0.000	0.000
128	A	533	GLY	0	-0.020	-0.020	27.051	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	534	GLU	-1	-0.766	-0.895	28.103	0.137	0.137	0.000	0.000	0.000	0.000
130	A	535	GLU	-1	-0.947	-0.964	23.548	0.240	0.240	0.000	0.000	0.000	0.000
131	A	536	GLN	0	-0.045	-0.022	21.348	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	537	LEU	0	0.032	0.021	25.768	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	538	PRO	0	-0.036	-0.023	29.211	0.010	0.010	0.000	0.000	0.000	0.000
134	A	539	GLU	-1	-0.846	-0.917	31.122	0.126	0.126	0.000	0.000	0.000	0.000
135	A	540	GLN	0	0.034	-0.010	33.805	0.000	0.000	0.000	0.000	0.000	0.000
136	A	541	ALA	0	-0.029	-0.021	37.390	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	542	MET	0	-0.013	-0.023	33.964	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	543	LEU	0	0.047	0.040	33.935	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	544	GLU	-1	-0.773	-0.864	36.264	0.076	0.076	0.000	0.000	0.000	0.000
140	A	545	GLN	0	-0.090	-0.076	37.720	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	546	LEU	0	0.002	0.003	33.107	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	547	THR	0	0.038	0.017	37.065	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	548	ARG	1	0.962	1.018	39.334	-0.080	-0.080	0.000	0.000	0.000	0.000
144	A	549	ARG	1	0.937	0.977	37.535	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	550	LEU	0	0.014	0.004	35.332	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	551	ARG	1	0.860	0.935	39.637	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	552	GLU	-1	-0.992	-0.997	43.197	0.053	0.053	0.000	0.000	0.000	0.000
148	A	553	LEU	0	-0.081	-0.043	39.092	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	554	GLY	0	0.005	0.023	42.723	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	555	PHE	0	-0.012	0.036	37.997	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	556	SER	0	0.014	0.015	39.014	0.003	0.003	0.000	0.000	0.000	0.000
152	A	557	LEU	0	-0.011	0.007	33.605	0.002	0.002	0.000	0.000	0.000	0.000
153	A	558	SER	0	0.008	0.001	34.469	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	559	LEU	0	-0.004	0.001	32.592	0.007	0.007	0.000	0.000	0.000	0.000
155	A	560	GLN	0	-0.007	-0.010	27.010	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	561	ARG	1	0.888	0.929	24.595	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	562	PHE	0	0.030	0.015	29.317	0.009	0.009	0.000	0.000	0.000	0.000
158	A	563	GLY	0	0.047	-0.006	32.609	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	564	GLY	0	0.033	0.028	31.386	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	565	ARG	1	0.843	0.914	27.947	-0.175	-0.175	0.000	0.000	0.000	0.000
161	A	566	PHE	0	0.046	0.030	33.972	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	567	SER	0	-0.001	-0.006	37.263	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	568	MET	0	-0.037	-0.006	35.078	0.001	0.001	0.000	0.000	0.000	0.000
164	A	569	ILE	0	0.027	0.005	38.683	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	570	GLY	0	0.021	0.012	40.688	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	571	ASN	0	-0.036	-0.035	39.991	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	572	LEU	0	0.003	-0.011	37.448	0.000	0.000	0.000	0.000	0.000	0.000
168	A	573	ALA	0	0.024	0.032	41.130	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	574	ARG	1	0.814	0.891	43.419	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	575	LEU	0	-0.062	-0.021	38.535	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	576	GLY	0	0.057	0.039	42.331	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	577	LEU	0	-0.064	-0.045	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	578	ALA	0	0.000	0.003	38.868	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	579	TYR	0	-0.067	-0.098	34.227	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	580	LEU	0	0.015	0.010	36.488	0.006	0.006	0.000	0.000	0.000	0.000
176	A	581	LYS	1	0.781	0.911	32.389	-0.052	-0.052	0.000	0.000	0.000	0.000
177	A	582	ILE	0	-0.004	-0.011	33.097	0.009	0.009	0.000	0.000	0.000	0.000
178	A	583	ASP	-1	-0.830	-0.910	28.478	0.108	0.108	0.000	0.000	0.000	0.000
179	A	584	GLY	0	0.004	0.011	30.290	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	585	SER	0	-0.072	-0.064	28.750	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	586	TYR	0	-0.032	-0.010	30.749	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	587	ILE	0	0.006	-0.012	33.770	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	588	ARG	1	0.716	0.851	30.381	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	589	ASP	-1	-0.774	-0.871	33.701	0.028	0.028	0.000	0.000	0.000	0.000
185	A	590	ILE	0	-0.037	-0.026	36.322	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	591	ASP	-1	-0.909	-0.966	39.032	0.021	0.021	0.000	0.000	0.000	0.000
187	A	592	GLN	0	-0.075	-0.035	37.896	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	593	GLU	-1	-0.917	-0.951	36.016	0.052	0.052	0.000	0.000	0.000	0.000
189	A	594	SER	0	0.049	-0.006	40.395	0.002	0.002	0.000	0.000	0.000	0.000
190	A	595	ASP	-1	-0.926	-0.956	40.618	0.052	0.052	0.000	0.000	0.000	0.000
191	A	596	LYS	1	0.825	0.921	33.956	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	597	ARG	1	0.866	0.918	39.808	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	598	LEU	0	0.015	0.018	42.699	0.001	0.001	0.000	0.000	0.000	0.000
194	A	599	PHE	0	-0.024	-0.010	36.061	0.001	0.001	0.000	0.000	0.000	0.000
195	A	600	ILE	0	0.038	0.011	37.907	0.001	0.001	0.000	0.000	0.000	0.000
196	A	601	GLU	-1	-0.803	-0.885	41.343	0.042	0.042	0.000	0.000	0.000	0.000
197	A	602	ALA	0	-0.042	-0.011	42.868	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	603	ILE	0	0.033	0.007	38.013	0.001	0.001	0.000	0.000	0.000	0.000
199	A	604	GLN	0	-0.057	-0.023	42.254	0.000	0.000	0.000	0.000	0.000	0.000
200	A	605	ARG	1	0.817	0.889	44.706	-0.047	-0.047	0.000	0.000	0.000	0.000
201	A	606	ALA	0	-0.021	-0.007	43.757	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	607	ALA	0	-0.001	-0.023	42.401	0.000	0.000	0.000	0.000	0.000	0.000
203	A	608	HIS	0	-0.004	0.001	44.229	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	609	SER	0	-0.087	-0.032	47.542	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	610	ILE	0	-0.062	-0.028	42.976	0.000	0.000	0.000	0.000	0.000	0.000
206	A	611	ASP	-1	-0.911	-0.952	46.516	0.043	0.043	0.000	0.000	0.000	0.000
207	A	612	LEU	0	-0.046	-0.004	40.049	0.000	0.000	0.000	0.000	0.000	0.000
208	A	613	PRO	0	-0.022	-0.020	41.891	0.000	0.000	0.000	0.000	0.000	0.000
209	A	614	LEU	0	0.006	0.005	39.364	0.004	0.004	0.000	0.000	0.000	0.000
210	A	615	ILE	0	-0.047	-0.027	35.921	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	616	ALA	0	0.028	0.019	35.923	0.007	0.007	0.000	0.000	0.000	0.000
212	A	617	GLU	-1	-0.868	-0.950	29.092	0.078	0.078	0.000	0.000	0.000	0.000
213	A	618	ARG	1	0.899	0.959	23.857	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	619	VAL	0	0.069	0.024	30.904	0.002	0.002	0.000	0.000	0.000	0.000
215	A	620	GLU	-1	-0.881	-0.920	29.305	0.005	0.005	0.000	0.000	0.000	0.000
216	A	621	THR	0	-0.023	-0.061	33.313	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	622	GLU	-1	-0.910	-0.976	36.738	0.002	0.002	0.000	0.000	0.000	0.000
218	A	623	GLY	0	0.000	0.012	39.957	0.001	0.001	0.000	0.000	0.000	0.000
219	A	624	GLU	-1	-0.752	-0.844	34.626	0.027	0.027	0.000	0.000	0.000	0.000
220	A	625	LEU	0	-0.006	0.001	39.307	0.003	0.003	0.000	0.000	0.000	0.000
221	A	626	GLN	0	-0.031	-0.016	40.802	0.002	0.002	0.000	0.000	0.000	0.000
222	A	627	VAL	0	0.076	0.041	41.892	0.001	0.001	0.000	0.000	0.000	0.000
223	A	628	ILE	0	-0.016	-0.006	37.988	0.003	0.003	0.000	0.000	0.000	0.000
224	A	629	ARG	1	0.886	0.948	42.509	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	630	GLU	-1	-0.897	-0.935	45.301	0.024	0.024	0.000	0.000	0.000	0.000
226	A	631	MET	0	-0.073	-0.023	44.298	0.001	0.001	0.000	0.000	0.000	0.000
227	A	632	GLY	0	0.006	0.026	46.526	0.002	0.002	0.000	0.000	0.000	0.000
228	A	633	LEU	0	-0.039	-0.022	39.828	0.002	0.002	0.000	0.000	0.000	0.000
229	A	634	TYR	0	-0.035	-0.017	41.819	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	635	GLY	0	0.010	-0.010	39.856	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	636	VAL	0	0.000	0.008	37.151	0.004	0.004	0.000	0.000	0.000	0.000
232	A	637	GLN	0	0.078	0.037	30.796	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	638	GLY	0	0.016	0.002	31.151	0.007	0.007	0.000	0.000	0.000	0.000
234	A	639	GLN	0	-0.010	-0.027	28.253	0.001	0.001	0.000	0.000	0.000	0.000
235	A	640	LEU	0	-0.070	-0.005	31.126	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	641	PHE	0	-0.008	0.000	34.069	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	642	GLY	0	0.011	0.016	33.474	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	643	GLU	-1	-0.886	-0.956	25.983	-0.048	-0.048	0.000	0.000	0.000	0.000
239	A	644	PRO	0	-0.072	-0.032	26.906	0.002	0.002	0.000	0.000	0.000	0.000
240	A	645	ALA	0	0.042	-0.030	29.690	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	646	PRO	0	0.002	0.044	30.363	0.006	0.006	0.000	0.000	0.000	0.000
242	A	647	TRP	0	0.023	-0.011	31.311	0.003	0.003	0.000	0.000	0.000	0.000
243	A	648	GLY	0	-0.004	0.013	34.611	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:406:SER)