FMO DATABASE

FMODB ID: 2LJ5R

Calculation Name: 5E4Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q07409

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3079462.278402
FMO2-HF: Nuclear repulsion	2972816.889076
FMO2-HF: Total energy	-106645.389326
FMO2-MP2: Total energy	-106964.975883

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:604:VAL)

Summations of interaction energy for fragment #1(A:604:VAL)

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.
-11.564	-1.42	7.945	-6.844	-11.243	-0.035

Interaction energy analysis for fragmet #1(A:604:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.043

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	606	VAL	0	0.028	0.008	3.841	-1.454	0.663	-0.030	-1.010	-1.077	0.000
4	A	607	ASP	-1	-0.965	-0.968	6.274	0.881	0.881	0.000	0.000	0.000	0.000
5	A	608	GLU	-1	-0.949	-0.979	9.668	0.068	0.068	0.000	0.000	0.000	0.000
6	A	609	ILE	0	-0.031	-0.028	10.777	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	610	THR	0	0.004	0.016	13.044	0.050	0.050	0.000	0.000	0.000	0.000
8	A	611	ASP	-1	-0.809	-0.897	15.746	-0.175	-0.175	0.000	0.000	0.000	0.000
9	A	612	THR	0	-0.023	-0.007	16.828	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	613	THR	0	-0.067	-0.040	13.841	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	614	ALA	0	0.036	0.017	9.048	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	615	GLN	0	0.040	0.059	9.160	-0.068	-0.068	0.000	0.000	0.000	0.000
13	A	616	LEU	0	-0.008	-0.003	3.965	-0.483	-0.224	0.003	-0.044	-0.218	0.000
14	A	617	SER	0	0.038	0.020	4.083	-0.132	0.088	-0.001	-0.058	-0.161	0.000
15	A	618	TRP	0	-0.035	-0.012	2.257	-2.529	-0.871	4.904	-3.048	-3.513	-0.023
16	A	630	SER	0	-0.018	-0.005	12.791	0.003	0.003	0.000	0.000	0.000	0.000
17	A	631	TYR	0	-0.072	-0.051	8.157	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	632	ALA	0	0.018	0.015	9.576	0.006	0.006	0.000	0.000	0.000	0.000
19	A	633	VAL	0	0.028	0.012	6.040	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	634	GLN	0	-0.038	-0.018	7.224	0.116	0.116	0.000	0.000	0.000	0.000
21	A	635	ALA	0	0.031	-0.004	7.324	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	636	ARG	1	0.852	0.908	9.295	0.748	0.748	0.000	0.000	0.000	0.000
23	A	637	THR	0	0.063	0.035	11.248	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	638	PRO	0	-0.048	-0.025	14.071	0.014	0.014	0.000	0.000	0.000	0.000
25	A	639	PHE	0	0.008	0.014	17.237	0.019	0.019	0.000	0.000	0.000	0.000
26	A	640	SER	0	0.015	0.036	14.428	0.011	0.011	0.000	0.000	0.000	0.000
27	A	641	VAL	0	0.016	0.010	17.077	0.002	0.002	0.000	0.000	0.000	0.000
28	A	642	GLY	0	-0.040	-0.020	14.640	0.003	0.003	0.000	0.000	0.000	0.000
29	A	643	TRP	0	-0.016	-0.017	7.130	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	644	GLN	0	-0.010	-0.013	12.214	0.045	0.045	0.000	0.000	0.000	0.000
31	A	645	SER	0	0.006	0.007	11.824	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	646	VAL	0	-0.007	-0.005	9.843	0.006	0.006	0.000	0.000	0.000	0.000
33	A	647	ARG	1	0.806	0.890	12.676	0.119	0.119	0.000	0.000	0.000	0.000
34	A	648	THR	0	-0.030	-0.032	10.013	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	649	VAL	0	-0.024	0.020	12.858	0.031	0.031	0.000	0.000	0.000	0.000
36	A	650	PRO	0	0.004	-0.024	12.950	0.024	0.024	0.000	0.000	0.000	0.000
37	A	651	GLU	-1	-0.799	-0.887	13.997	-0.110	-0.110	0.000	0.000	0.000	0.000
38	A	652	VAL	0	-0.031	-0.011	15.059	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	653	ILE	0	0.045	0.023	9.586	0.035	0.035	0.000	0.000	0.000	0.000
40	A	654	ASP	-1	-0.848	-0.916	13.054	0.127	0.127	0.000	0.000	0.000	0.000
41	A	655	GLY	0	0.041	0.020	12.492	0.044	0.044	0.000	0.000	0.000	0.000
42	A	656	LYS	1	0.825	0.898	12.568	-0.119	-0.119	0.000	0.000	0.000	0.000
43	A	657	THR	0	-0.040	-0.024	12.366	0.050	0.050	0.000	0.000	0.000	0.000
44	A	658	HIS	0	-0.009	-0.013	8.018	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	659	THR	0	-0.004	-0.018	7.096	0.347	0.347	0.000	0.000	0.000	0.000
46	A	660	ALA	0	-0.049	-0.015	8.250	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	661	THR	0	0.013	-0.010	8.913	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	662	VAL	0	-0.019	-0.003	7.886	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	663	VAL	0	0.000	-0.012	10.822	0.023	0.023	0.000	0.000	0.000	0.000
50	A	664	GLU	-1	-0.892	-0.932	14.509	-0.165	-0.165	0.000	0.000	0.000	0.000
51	A	665	LEU	0	-0.055	-0.015	11.186	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	666	ASN	0	0.023	-0.010	15.706	0.049	0.049	0.000	0.000	0.000	0.000
53	A	667	PRO	0	0.067	0.041	16.840	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	668	TRP	0	-0.050	-0.015	18.225	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	669	VAL	0	0.014	0.009	15.252	0.004	0.004	0.000	0.000	0.000	0.000
56	A	670	GLU	-1	-0.900	-0.955	13.517	-0.429	-0.429	0.000	0.000	0.000	0.000
57	A	671	TYR	0	0.028	0.002	9.298	0.005	0.005	0.000	0.000	0.000	0.000
58	A	672	GLU	-1	-0.863	-0.899	7.189	-0.972	-0.972	0.000	0.000	0.000	0.000
59	A	673	PHE	0	0.079	0.020	4.040	0.083	0.240	0.000	-0.022	-0.135	0.000
60	A	674	ARG	1	0.906	0.968	2.974	-0.551	0.141	0.082	-0.275	-0.498	-0.001
61	A	675	ILE	0	0.023	0.015	2.491	-0.595	0.358	1.001	-0.343	-1.611	0.000
62	A	676	VAL	0	0.004	-0.010	5.168	-0.053	0.006	-0.001	-0.002	-0.056	0.000
63	A	677	ALA	0	0.059	0.044	8.167	0.088	0.088	0.000	0.000	0.000	0.000
64	A	678	SER	0	-0.029	-0.006	10.198	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	679	ASN	0	0.041	0.016	14.006	0.044	0.044	0.000	0.000	0.000	0.000
66	A	680	LYS	1	0.960	0.976	17.383	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	681	ILE	0	-0.024	-0.011	20.954	0.007	0.007	0.000	0.000	0.000	0.000
68	A	682	GLY	0	0.023	0.013	17.721	0.011	0.011	0.000	0.000	0.000	0.000
69	A	683	GLY	0	-0.026	-0.034	14.653	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	684	GLY	0	-0.025	-0.007	12.014	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	685	GLU	-1	-0.956	-0.981	10.146	-0.297	-0.297	0.000	0.000	0.000	0.000
72	A	686	PRO	0	-0.059	-0.035	7.525	0.000	0.000	0.000	0.000	0.000	0.000
73	A	687	SER	0	0.001	0.023	2.483	-1.565	-0.193	1.276	-0.997	-1.651	-0.007
74	A	688	LEU	0	-0.024	-0.013	3.262	-0.432	0.143	0.027	-0.119	-0.482	0.000
75	A	689	PRO	0	-0.007	-0.010	3.390	-2.460	-1.315	0.060	-0.504	-0.701	-0.004
76	A	690	SER	0	0.016	0.014	2.347	-0.989	-0.279	0.609	-0.391	-0.928	0.000
77	A	691	GLU	-1	-0.991	-0.996	3.751	-0.304	-0.077	0.015	-0.031	-0.212	0.000
78	A	692	LYS	1	0.845	0.917	7.146	0.626	0.626	0.000	0.000	0.000	0.000
79	A	693	VAL	0	0.045	0.033	8.634	0.113	0.113	0.000	0.000	0.000	0.000
80	A	694	ARG	1	0.835	0.925	10.543	0.296	0.296	0.000	0.000	0.000	0.000
81	A	695	THR	0	-0.034	-0.010	13.000	0.008	0.008	0.000	0.000	0.000	0.000
82	A	696	GLU	-1	-0.937	-0.987	14.810	-0.106	-0.106	0.000	0.000	0.000	0.000
83	A	697	GLU	-1	-0.858	-0.927	18.031	-0.141	-0.141	0.000	0.000	0.000	0.000
84	A	698	ALA	0	0.000	0.000	21.378	0.011	0.011	0.000	0.000	0.000	0.000
85	A	699	ALA	0	-0.014	0.013	23.961	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	700	PRO	0	-0.005	0.021	26.284	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	701	GLU	-1	-0.863	-0.947	24.292	-0.120	-0.120	0.000	0.000	0.000	0.000
88	A	702	ILE	0	-0.033	-0.021	26.768	0.005	0.005	0.000	0.000	0.000	0.000
89	A	703	ALA	0	-0.030	-0.003	30.237	0.000	0.000	0.000	0.000	0.000	0.000
90	A	704	PRO	0	0.001	0.000	33.335	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	705	SER	0	0.016	-0.002	34.962	0.006	0.006	0.000	0.000	0.000	0.000
92	A	706	GLU	-1	-0.946	-0.983	36.986	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	707	VAL	0	-0.029	-0.010	39.713	0.001	0.001	0.000	0.000	0.000	0.000
94	A	708	SER	0	-0.011	-0.014	41.952	0.004	0.004	0.000	0.000	0.000	0.000
95	A	709	GLY	0	0.001	0.014	45.360	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	710	GLY	0	0.011	0.011	47.515	0.002	0.002	0.000	0.000	0.000	0.000
97	A	711	GLY	0	-0.031	-0.015	50.571	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	712	GLY	0	-0.012	-0.019	53.245	0.000	0.000	0.000	0.000	0.000	0.000
99	A	713	SER	0	-0.038	-0.043	53.848	0.001	0.001	0.000	0.000	0.000	0.000
100	A	714	ARG	1	0.856	0.905	56.556	0.032	0.032	0.000	0.000	0.000	0.000
101	A	715	SER	0	0.022	0.012	58.047	0.000	0.000	0.000	0.000	0.000	0.000
102	A	716	GLU	-1	-0.788	-0.853	52.753	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	717	LEU	0	0.015	0.013	50.069	0.001	0.001	0.000	0.000	0.000	0.000
104	A	718	VAL	0	-0.047	-0.014	47.449	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	719	ILE	0	0.034	0.019	43.398	0.001	0.001	0.000	0.000	0.000	0.000
106	A	720	THR	0	0.002	-0.027	42.389	0.000	0.000	0.000	0.000	0.000	0.000
107	A	721	TRP	0	-0.038	-0.007	36.212	0.005	0.005	0.000	0.000	0.000	0.000
108	A	722	ASP	-1	-0.852	-0.905	35.312	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	723	PRO	0	-0.048	-0.035	32.375	0.001	0.001	0.000	0.000	0.000	0.000
110	A	724	VAL	0	0.008	-0.001	28.350	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	725	PRO	0	-0.009	-0.006	26.079	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	726	GLU	-1	-0.860	-0.943	22.678	-0.209	-0.209	0.000	0.000	0.000	0.000
113	A	727	GLU	-1	-0.920	-0.957	18.896	-0.270	-0.270	0.000	0.000	0.000	0.000
114	A	728	LEU	0	-0.043	-0.021	21.915	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	729	GLN	0	-0.040	-0.014	24.274	0.012	0.012	0.000	0.000	0.000	0.000
116	A	730	ASN	0	-0.033	-0.025	22.035	0.002	0.002	0.000	0.000	0.000	0.000
117	A	731	GLY	0	0.041	-0.009	22.884	0.002	0.002	0.000	0.000	0.000	0.000
118	A	732	GLY	0	-0.015	0.012	23.918	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	733	GLY	0	0.007	-0.014	25.818	0.008	0.008	0.000	0.000	0.000	0.000
120	A	734	PHE	0	0.004	0.001	27.883	0.008	0.008	0.000	0.000	0.000	0.000
121	A	735	GLY	0	-0.017	-0.001	29.868	0.001	0.001	0.000	0.000	0.000	0.000
122	A	736	TYR	0	0.039	0.016	32.999	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	737	VAL	0	-0.006	-0.001	36.036	0.004	0.004	0.000	0.000	0.000	0.000
124	A	738	VAL	0	0.003	0.000	38.905	0.000	0.000	0.000	0.000	0.000	0.000
125	A	739	ALA	0	-0.006	-0.005	42.084	0.003	0.003	0.000	0.000	0.000	0.000
126	A	740	PHE	0	-0.004	-0.014	44.679	0.000	0.000	0.000	0.000	0.000	0.000
127	A	741	ARG	1	0.821	0.888	48.187	0.037	0.037	0.000	0.000	0.000	0.000
128	A	742	PRO	0	0.029	0.023	51.706	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	743	LEU	0	0.009	-0.012	53.867	0.001	0.001	0.000	0.000	0.000	0.000
130	A	744	GLY	0	-0.012	0.007	55.114	0.001	0.001	0.000	0.000	0.000	0.000
131	A	745	VAL	0	-0.025	0.000	54.701	0.002	0.002	0.000	0.000	0.000	0.000
132	A	746	THR	0	-0.003	-0.014	53.708	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	747	THR	0	-0.042	-0.019	51.994	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	748	TRP	0	-0.001	-0.006	47.268	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	749	ILE	0	-0.004	0.016	48.078	0.001	0.001	0.000	0.000	0.000	0.000
136	A	750	GLN	0	-0.017	-0.021	43.059	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	751	THR	0	-0.029	-0.012	43.400	0.001	0.001	0.000	0.000	0.000	0.000
138	A	752	VAL	0	0.053	0.039	37.613	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	753	VAL	0	-0.058	-0.035	38.083	0.002	0.002	0.000	0.000	0.000	0.000
140	A	754	THR	0	0.077	-0.016	36.033	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	755	SER	0	-0.078	-0.037	36.965	0.002	0.002	0.000	0.000	0.000	0.000
142	A	756	PRO	0	-0.022	0.072	33.740	0.003	0.003	0.000	0.000	0.000	0.000
143	A	757	ASP	-1	-0.917	-0.970	32.817	-0.108	-0.108	0.000	0.000	0.000	0.000
144	A	758	ASN	0	-0.002	-0.018	34.928	0.000	0.000	0.000	0.000	0.000	0.000
145	A	759	PRO	0	0.018	0.038	36.637	0.004	0.004	0.000	0.000	0.000	0.000
146	A	760	ARG	1	0.960	0.960	38.595	0.061	0.061	0.000	0.000	0.000	0.000
147	A	761	TYR	0	0.007	0.009	42.310	0.001	0.001	0.000	0.000	0.000	0.000
148	A	762	VAL	0	-0.048	-0.031	44.318	0.002	0.002	0.000	0.000	0.000	0.000
149	A	763	PHE	0	0.013	0.015	48.027	0.000	0.000	0.000	0.000	0.000	0.000
150	A	764	ARG	1	0.878	0.911	49.983	0.046	0.046	0.000	0.000	0.000	0.000
151	A	765	ASN	0	-0.001	-0.015	53.532	0.001	0.001	0.000	0.000	0.000	0.000
152	A	766	GLU	-1	-0.854	-0.931	56.489	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	767	SER	0	-0.064	-0.024	59.327	0.001	0.001	0.000	0.000	0.000	0.000
154	A	768	ILE	0	-0.080	-0.020	54.196	0.001	0.001	0.000	0.000	0.000	0.000
155	A	769	VAL	0	0.019	0.009	58.470	0.001	0.001	0.000	0.000	0.000	0.000
156	A	770	PRO	0	-0.023	-0.007	59.166	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	771	PHE	0	-0.022	-0.010	57.593	0.001	0.001	0.000	0.000	0.000	0.000
158	A	772	SER	0	-0.017	-0.011	57.733	0.002	0.002	0.000	0.000	0.000	0.000
159	A	773	PRO	0	0.001	0.017	54.904	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	774	TYR	0	0.004	-0.009	51.148	0.001	0.001	0.000	0.000	0.000	0.000
161	A	775	GLU	-1	-0.808	-0.872	49.341	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	776	VAL	0	0.000	-0.026	44.608	0.000	0.000	0.000	0.000	0.000	0.000
163	A	777	LYS	1	0.865	0.966	41.687	0.050	0.050	0.000	0.000	0.000	0.000
164	A	778	VAL	0	0.015	-0.003	37.798	0.001	0.001	0.000	0.000	0.000	0.000
165	A	779	GLY	0	0.034	0.017	36.629	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	780	VAL	0	-0.015	0.009	31.261	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	781	TYR	0	-0.014	0.000	31.853	0.006	0.006	0.000	0.000	0.000	0.000
168	A	782	ASN	0	0.022	-0.004	26.012	0.002	0.002	0.000	0.000	0.000	0.000
169	A	783	ASN	0	-0.011	-0.019	27.507	0.004	0.004	0.000	0.000	0.000	0.000
170	A	784	LYS	1	0.821	0.905	23.402	0.122	0.122	0.000	0.000	0.000	0.000
171	A	785	GLY	0	-0.007	0.009	28.167	0.007	0.007	0.000	0.000	0.000	0.000
172	A	786	GLU	-1	-0.961	-0.986	31.191	-0.060	-0.060	0.000	0.000	0.000	0.000
173	A	787	GLY	0	0.064	0.033	31.740	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	788	PRO	0	-0.071	-0.026	31.600	0.007	0.007	0.000	0.000	0.000	0.000
175	A	789	PHE	0	0.024	-0.015	34.721	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	790	SER	0	0.033	0.020	37.903	0.000	0.000	0.000	0.000	0.000	0.000
177	A	791	PRO	0	-0.008	-0.013	39.059	0.003	0.003	0.000	0.000	0.000	0.000
178	A	792	VAL	0	-0.028	-0.008	42.180	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	793	THR	0	0.017	0.016	45.067	0.002	0.002	0.000	0.000	0.000	0.000
180	A	794	THR	0	-0.014	-0.017	47.191	0.002	0.002	0.000	0.000	0.000	0.000
181	A	795	VAL	0	-0.017	-0.001	47.523	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	796	PHE	0	0.013	-0.004	50.858	0.002	0.002	0.000	0.000	0.000	0.000
183	A	797	SER	0	-0.022	-0.010	53.163	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	798	ALA	0	-0.007	0.005	54.932	0.000	0.000	0.000	0.000	0.000	0.000
185	A	799	GLU	-1	-0.787	-0.873	56.173	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	800	GLU	-1	-0.816	-0.870	59.755	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	801	GLU	-1	-0.835	-0.901	62.887	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	802	PRO	0	0.006	-0.004	64.068	0.001	0.001	0.000	0.000	0.000	0.000
189	A	803	THR	0	0.006	-0.002	67.369	0.000	0.000	0.000	0.000	0.000	0.000
190	A	804	VAL	0	-0.021	-0.026	70.233	0.001	0.001	0.000	0.000	0.000	0.000
191	A	805	ALA	0	0.013	0.015	71.894	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	806	PRO	0	-0.025	-0.016	72.480	0.001	0.001	0.000	0.000	0.000	0.000
193	A	807	SER	0	0.001	0.003	75.329	0.000	0.000	0.000	0.000	0.000	0.000
194	A	808	HIS	0	-0.015	-0.029	78.954	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	809	ILE	0	0.013	0.028	76.284	0.000	0.000	0.000	0.000	0.000	0.000
196	A	810	SER	0	-0.064	-0.028	79.556	0.001	0.001	0.000	0.000	0.000	0.000
197	A	811	ALA	0	0.022	-0.004	79.751	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	812	HIS	0	0.053	0.041	81.340	0.001	0.001	0.000	0.000	0.000	0.000
199	A	813	SER	0	-0.027	-0.011	81.495	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	814	LEU	0	0.031	0.022	78.255	0.001	0.001	0.000	0.000	0.000	0.000
201	A	815	SER	0	0.015	-0.007	79.593	0.001	0.001	0.000	0.000	0.000	0.000
202	A	816	SER	0	-0.024	-0.020	81.830	0.000	0.000	0.000	0.000	0.000	0.000
203	A	817	SER	0	-0.005	0.001	76.942	0.000	0.000	0.000	0.000	0.000	0.000
204	A	818	GLU	-1	-0.817	-0.890	75.494	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	819	ILE	0	0.005	-0.007	76.816	0.001	0.001	0.000	0.000	0.000	0.000
206	A	820	GLU	-1	-0.856	-0.883	76.414	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	821	VAL	0	-0.040	-0.022	75.108	0.001	0.001	0.000	0.000	0.000	0.000
208	A	822	SER	0	0.042	-0.005	76.124	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	823	TRP	0	-0.038	-0.017	70.728	0.000	0.000	0.000	0.000	0.000	0.000
210	A	824	ASN	0	0.021	0.024	77.055	0.000	0.000	0.000	0.000	0.000	0.000
211	A	825	THR	0	-0.003	-0.007	72.420	0.000	0.000	0.000	0.000	0.000	0.000
212	A	826	ILE	0	-0.030	0.003	70.018	0.001	0.001	0.000	0.000	0.000	0.000
213	A	827	PRO	0	-0.005	-0.007	72.452	0.000	0.000	0.000	0.000	0.000	0.000
214	A	828	TRP	0	-0.005	-0.020	63.899	0.000	0.000	0.000	0.000	0.000	0.000
215	A	829	LYS	1	0.837	0.904	67.888	0.027	0.027	0.000	0.000	0.000	0.000
216	A	830	LEU	0	0.049	0.011	65.158	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	831	SER	0	-0.010	-0.028	63.344	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	832	ASN	0	-0.061	-0.028	62.809	0.000	0.000	0.000	0.000	0.000	0.000
219	A	833	GLY	0	0.090	0.066	60.723	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	834	HIS	0	0.001	0.009	57.613	0.002	0.002	0.000	0.000	0.000	0.000
221	A	835	LEU	0	-0.042	-0.013	61.494	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	836	LEU	0	-0.022	-0.013	57.850	0.000	0.000	0.000	0.000	0.000	0.000
223	A	837	GLY	0	-0.005	-0.006	61.776	0.000	0.000	0.000	0.000	0.000	0.000
224	A	838	TYR	0	0.023	0.020	64.814	0.001	0.001	0.000	0.000	0.000	0.000
225	A	839	GLU	-1	-0.824	-0.902	64.097	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	840	VAL	0	0.051	0.018	67.282	0.001	0.001	0.000	0.000	0.000	0.000
227	A	841	ARG	1	0.949	0.979	66.213	0.031	0.031	0.000	0.000	0.000	0.000
228	A	842	TYR	0	0.017	0.016	69.884	0.001	0.001	0.000	0.000	0.000	0.000
229	A	843	TRP	0	-0.013	0.002	72.358	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	844	ASN	0	0.038	0.019	74.866	0.000	0.000	0.000	0.000	0.000	0.000
231	A	845	ASN	0	0.006	-0.002	77.766	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	846	GLY	0	0.008	0.001	79.081	0.001	0.001	0.000	0.000	0.000	0.000
233	A	847	GLY	0	-0.070	-0.031	77.322	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	848	GLU	-1	-0.806	-0.878	72.985	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	849	GLU	-1	-0.861	-0.920	68.187	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	850	GLU	-1	-0.953	-0.985	65.383	-0.035	-0.035	0.000	0.000	0.000	0.000
237	A	851	SER	0	-0.038	-0.021	69.262	0.000	0.000	0.000	0.000	0.000	0.000
238	A	852	SER	0	-0.047	-0.032	70.087	0.000	0.000	0.000	0.000	0.000	0.000
239	A	853	ARG	1	0.931	0.952	67.913	0.029	0.029	0.000	0.000	0.000	0.000
240	A	854	LYS	1	0.830	0.892	62.366	0.037	0.037	0.000	0.000	0.000	0.000
241	A	855	VAL	0	0.019	0.025	66.199	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	856	LYS	1	0.834	0.926	60.486	0.037	0.037	0.000	0.000	0.000	0.000
243	A	857	VAL	0	0.003	0.003	65.138	0.000	0.000	0.000	0.000	0.000	0.000
244	A	858	ALA	0	0.018	0.014	64.142	0.000	0.000	0.000	0.000	0.000	0.000
245	A	859	GLY	0	0.078	0.027	64.619	0.001	0.001	0.000	0.000	0.000	0.000
246	A	860	ASN	0	-0.013	-0.013	66.144	0.001	0.001	0.000	0.000	0.000	0.000
247	A	861	GLN	0	-0.022	-0.005	68.056	0.002	0.002	0.000	0.000	0.000	0.000
248	A	862	THR	0	0.001	-0.009	70.036	0.000	0.000	0.000	0.000	0.000	0.000
249	A	863	SER	0	-0.032	-0.019	72.493	0.001	0.001	0.000	0.000	0.000	0.000
250	A	864	ALA	0	0.004	0.002	71.222	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	865	VAL	0	0.014	0.009	72.368	0.001	0.001	0.000	0.000	0.000	0.000
252	A	866	LEU	0	-0.034	-0.014	71.809	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	867	ARG	1	0.884	0.909	70.753	0.029	0.029	0.000	0.000	0.000	0.000
254	A	868	GLY	0	0.005	0.002	72.202	0.000	0.000	0.000	0.000	0.000	0.000
255	A	869	LEU	0	-0.054	-0.006	73.249	0.000	0.000	0.000	0.000	0.000	0.000
256	A	870	LYS	1	0.893	0.927	75.758	0.026	0.026	0.000	0.000	0.000	0.000
257	A	871	SER	0	0.006	0.003	78.669	0.000	0.000	0.000	0.000	0.000	0.000
258	A	872	ASN	0	-0.020	0.021	82.265	0.000	0.000	0.000	0.000	0.000	0.000
259	A	873	LEU	0	-0.002	0.001	79.431	0.000	0.000	0.000	0.000	0.000	0.000
260	A	874	ALA	0	0.006	0.008	82.417	0.000	0.000	0.000	0.000	0.000	0.000
261	A	875	TYR	0	0.009	0.002	76.208	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	876	TYR	0	-0.018	-0.011	78.006	0.001	0.001	0.000	0.000	0.000	0.000
263	A	877	THR	0	-0.027	-0.039	74.268	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	878	ALA	0	0.029	0.018	74.415	0.001	0.001	0.000	0.000	0.000	0.000
265	A	879	VAL	0	0.003	0.003	71.747	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	880	ARG	1	0.901	0.958	65.054	0.033	0.033	0.000	0.000	0.000	0.000
267	A	881	ALA	0	0.048	0.031	67.770	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	882	TYR	0	-0.019	-0.021	60.660	0.000	0.000	0.000	0.000	0.000	0.000
269	A	883	ASN	0	0.018	-0.020	61.276	0.000	0.000	0.000	0.000	0.000	0.000
270	A	884	SER	0	-0.062	-0.062	55.757	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	885	ALA	0	0.016	0.024	57.082	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	886	GLY	0	0.008	0.010	59.098	0.000	0.000	0.000	0.000	0.000	0.000
273	A	887	ALA	0	-0.071	-0.053	61.484	0.000	0.000	0.000	0.000	0.000	0.000
274	A	888	GLY	0	0.062	0.049	65.021	0.000	0.000	0.000	0.000	0.000	0.000
275	A	889	PRO	0	-0.061	-0.031	68.444	0.000	0.000	0.000	0.000	0.000	0.000
276	A	890	PHE	0	-0.054	-0.033	69.134	0.000	0.000	0.000	0.000	0.000	0.000
277	A	891	SER	0	0.025	0.016	73.032	0.000	0.000	0.000	0.000	0.000	0.000
278	A	892	ALA	0	-0.016	-0.004	76.168	0.000	0.000	0.000	0.000	0.000	0.000
279	A	893	THR	0	0.013	0.001	77.951	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	894	VAL	0	-0.017	0.001	79.353	0.001	0.001	0.000	0.000	0.000	0.000
281	A	895	ASN	0	-0.018	-0.028	80.288	0.000	0.000	0.000	0.000	0.000	0.000
282	A	896	ALA	0	0.018	0.031	81.682	0.001	0.001	0.000	0.000	0.000	0.000
283	A	897	THR	0	0.032	0.006	82.513	0.000	0.000	0.000	0.000	0.000	0.000
284	A	898	THR	0	-0.044	-0.019	79.981	0.001	0.001	0.000	0.000	0.000	0.000
285	A	899	LYS	1	0.878	0.937	83.246	0.021	0.021	0.000	0.000	0.000	0.000
286	A	900	LYS	1	0.982	0.970	84.076	0.021	0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:604:VAL)