FMO DATABASE

FMODB ID: 6GNRZ

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	OptAll
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	-3082243.032198
FMO2-HF: Nuclear repulsion	2975596.607529
FMO2-HF: Total energy	-106646.424669
FMO2-MP2: Total energy	-106966.056531

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.
-13.301	-1.676	5.206	-5.931	-10.899	-0.032

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 : -0.039

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	0.039	0.015	3.880	-1.615	0.465	-0.024	-1.039	-1.017	0.001
4	A	607	ASP	-1	-0.926	-0.935	6.375	0.731	0.731	0.000	0.000	0.000	0.000
5	A	608	GLU	-1	-0.953	-0.977	9.648	0.095	0.095	0.000	0.000	0.000	0.000
6	A	609	ILE	0	-0.041	-0.026	11.051	-0.102	-0.102	0.000	0.000	0.000	0.000
7	A	610	THR	0	0.041	0.028	13.236	0.042	0.042	0.000	0.000	0.000	0.000
8	A	611	ASP	-1	-0.802	-0.890	15.852	-0.187	-0.187	0.000	0.000	0.000	0.000
9	A	612	THR	0	-0.044	-0.021	17.183	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	613	THR	0	-0.073	-0.047	14.018	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	614	ALA	0	0.038	0.008	9.290	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	615	GLN	0	-0.001	0.038	9.449	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	616	LEU	0	-0.005	-0.008	4.169	-0.346	-0.172	0.000	-0.022	-0.152	0.000
14	A	617	SER	0	0.010	-0.024	4.459	0.045	0.204	-0.001	-0.025	-0.132	0.000
15	A	618	TRP	0	-0.061	-0.018	2.508	-3.237	-0.662	2.397	-2.013	-2.958	-0.018
16	A	630	SER	0	-0.035	-0.014	12.894	0.005	0.005	0.000	0.000	0.000	0.000
17	A	631	TYR	0	-0.073	-0.060	8.189	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	632	ALA	0	0.012	0.008	9.451	0.002	0.002	0.000	0.000	0.000	0.000
19	A	633	VAL	0	0.030	0.014	6.261	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	634	GLN	0	-0.027	-0.018	7.208	0.102	0.102	0.000	0.000	0.000	0.000
21	A	635	ALA	0	0.041	0.009	7.123	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	636	ARG	1	0.846	0.904	9.361	0.724	0.724	0.000	0.000	0.000	0.000
23	A	637	THR	0	0.077	0.043	11.374	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	638	PRO	0	-0.069	-0.037	14.183	0.007	0.007	0.000	0.000	0.000	0.000
25	A	639	PHE	0	0.001	0.010	17.360	0.025	0.025	0.000	0.000	0.000	0.000
26	A	640	SER	0	0.017	0.030	14.517	0.012	0.012	0.000	0.000	0.000	0.000
27	A	641	VAL	0	0.016	0.010	17.061	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	642	GLY	0	-0.053	-0.021	15.128	0.005	0.005	0.000	0.000	0.000	0.000
29	A	643	TRP	0	-0.018	-0.014	6.931	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	644	GLN	0	0.005	-0.007	12.512	0.057	0.057	0.000	0.000	0.000	0.000
31	A	645	SER	0	-0.026	-0.003	11.896	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	646	VAL	0	0.004	0.000	10.060	0.022	0.022	0.000	0.000	0.000	0.000
33	A	647	ARG	1	0.783	0.854	12.514	0.123	0.123	0.000	0.000	0.000	0.000
34	A	648	THR	0	-0.029	-0.033	10.076	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	649	VAL	0	-0.008	0.025	13.005	0.033	0.033	0.000	0.000	0.000	0.000
36	A	650	PRO	0	-0.008	-0.029	12.860	0.016	0.016	0.000	0.000	0.000	0.000
37	A	651	GLU	-1	-0.784	-0.854	14.115	-0.117	-0.117	0.000	0.000	0.000	0.000
38	A	652	VAL	0	-0.028	-0.014	15.241	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	653	ILE	0	0.023	0.026	9.532	0.035	0.035	0.000	0.000	0.000	0.000
40	A	654	ASP	-1	-0.809	-0.908	12.882	0.125	0.125	0.000	0.000	0.000	0.000
41	A	655	GLY	0	0.036	0.014	12.112	0.036	0.036	0.000	0.000	0.000	0.000
42	A	656	LYS	1	0.811	0.905	12.572	-0.093	-0.093	0.000	0.000	0.000	0.000
43	A	657	THR	0	-0.051	-0.027	12.139	0.035	0.035	0.000	0.000	0.000	0.000
44	A	658	HIS	0	0.020	0.006	7.590	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	659	THR	0	0.012	0.004	6.925	0.261	0.261	0.000	0.000	0.000	0.000
46	A	660	ALA	0	-0.042	-0.018	8.348	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	661	THR	0	0.022	0.009	8.885	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	662	VAL	0	-0.015	-0.007	8.169	0.007	0.007	0.000	0.000	0.000	0.000
49	A	663	VAL	0	-0.013	-0.018	10.976	0.024	0.024	0.000	0.000	0.000	0.000
50	A	664	GLU	-1	-0.873	-0.926	14.675	-0.171	-0.171	0.000	0.000	0.000	0.000
51	A	665	LEU	0	-0.058	-0.012	11.497	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	666	ASN	0	0.018	-0.004	15.917	0.047	0.047	0.000	0.000	0.000	0.000
53	A	667	PRO	0	0.072	0.040	17.301	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	668	TRP	0	-0.037	-0.019	18.679	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	669	VAL	0	0.004	0.025	15.325	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	670	GLU	-1	-0.894	-0.944	13.431	-0.429	-0.429	0.000	0.000	0.000	0.000
57	A	671	TYR	0	0.061	0.011	9.681	0.014	0.014	0.000	0.000	0.000	0.000
58	A	672	GLU	-1	-0.850	-0.888	7.366	-0.913	-0.913	0.000	0.000	0.000	0.000
59	A	673	PHE	0	0.072	0.020	4.380	0.102	0.220	-0.001	-0.011	-0.105	0.000
60	A	674	ARG	1	0.886	0.955	2.727	-0.588	0.174	0.177	-0.322	-0.618	-0.001
61	A	675	ILE	0	0.030	0.024	2.708	-0.524	0.530	0.581	-0.262	-1.373	0.000
62	A	676	VAL	0	-0.005	-0.005	5.099	-0.095	-0.038	-0.001	-0.001	-0.054	0.000
63	A	677	ALA	0	0.056	0.038	8.095	0.092	0.092	0.000	0.000	0.000	0.000
64	A	678	SER	0	-0.033	-0.023	10.275	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	679	ASN	0	0.032	0.007	14.060	0.043	0.043	0.000	0.000	0.000	0.000
66	A	680	LYS	1	0.957	0.972	17.574	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	681	ILE	0	-0.026	-0.012	21.144	0.007	0.007	0.000	0.000	0.000	0.000
68	A	682	GLY	0	0.025	0.012	18.253	0.008	0.008	0.000	0.000	0.000	0.000
69	A	683	GLY	0	0.002	-0.005	14.370	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	684	GLY	0	-0.021	0.001	11.878	0.014	0.014	0.000	0.000	0.000	0.000
71	A	685	GLU	-1	-0.950	-0.980	9.865	-0.297	-0.297	0.000	0.000	0.000	0.000
72	A	686	PRO	0	-0.072	-0.039	7.410	0.013	0.013	0.000	0.000	0.000	0.000
73	A	687	SER	0	-0.002	0.002	2.491	-1.739	-0.427	1.494	-1.058	-1.748	-0.008
74	A	688	LEU	0	-0.003	-0.001	2.691	-0.808	0.083	0.270	-0.256	-0.905	-0.001
75	A	689	PRO	0	-0.012	-0.007	3.355	-2.425	-1.206	0.064	-0.545	-0.738	-0.004
76	A	690	SER	0	-0.004	-0.011	2.727	-1.412	-0.387	0.221	-0.405	-0.842	-0.001
77	A	691	GLU	-1	-0.966	-0.979	3.552	-0.204	-0.005	0.029	0.028	-0.257	0.000
78	A	692	LYS	1	0.829	0.924	6.784	0.559	0.559	0.000	0.000	0.000	0.000
79	A	693	VAL	0	0.015	0.007	8.472	0.109	0.109	0.000	0.000	0.000	0.000
80	A	694	ARG	1	0.792	0.893	10.699	0.286	0.286	0.000	0.000	0.000	0.000
81	A	695	THR	0	-0.021	-0.013	13.570	0.001	0.001	0.000	0.000	0.000	0.000
82	A	696	GLU	-1	-0.934	-0.975	15.139	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	697	GLU	-1	-0.849	-0.914	18.362	-0.142	-0.142	0.000	0.000	0.000	0.000
84	A	698	ALA	0	0.011	0.008	21.751	0.013	0.013	0.000	0.000	0.000	0.000
85	A	699	ALA	0	0.020	0.020	24.111	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	700	PRO	0	-0.018	0.018	26.474	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	701	GLU	-1	-0.862	-0.936	24.483	-0.126	-0.126	0.000	0.000	0.000	0.000
88	A	702	ILE	0	-0.033	-0.022	26.995	0.005	0.005	0.000	0.000	0.000	0.000
89	A	703	ALA	0	-0.014	0.005	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	704	PRO	0	-0.028	-0.014	33.574	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	705	SER	0	-0.017	-0.024	35.267	0.005	0.005	0.000	0.000	0.000	0.000
92	A	706	GLU	-1	-0.903	-0.959	37.128	-0.067	-0.067	0.000	0.000	0.000	0.000
93	A	707	VAL	0	-0.056	-0.019	39.681	0.002	0.002	0.000	0.000	0.000	0.000
94	A	708	SER	0	0.008	0.003	42.054	0.004	0.004	0.000	0.000	0.000	0.000
95	A	709	GLY	0	0.015	-0.001	45.498	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	710	GLY	0	-0.009	0.006	47.980	0.001	0.001	0.000	0.000	0.000	0.000
97	A	711	GLY	0	-0.012	-0.001	51.183	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	712	GLY	0	0.000	-0.013	53.225	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	713	SER	0	-0.060	-0.050	54.018	0.001	0.001	0.000	0.000	0.000	0.000
100	A	714	ARG	1	0.840	0.883	56.736	0.032	0.032	0.000	0.000	0.000	0.000
101	A	715	SER	0	0.016	-0.011	58.056	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	716	GLU	-1	-0.767	-0.846	52.921	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	717	LEU	0	-0.003	0.002	50.362	0.001	0.001	0.000	0.000	0.000	0.000
104	A	718	VAL	0	-0.051	-0.009	47.862	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	719	ILE	0	0.009	0.000	43.823	0.001	0.001	0.000	0.000	0.000	0.000
106	A	720	THR	0	-0.009	-0.021	42.634	0.000	0.000	0.000	0.000	0.000	0.000
107	A	721	TRP	0	-0.043	-0.013	36.536	0.005	0.005	0.000	0.000	0.000	0.000
108	A	722	ASP	-1	-0.818	-0.890	35.321	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	723	PRO	0	-0.040	-0.026	32.681	0.001	0.001	0.000	0.000	0.000	0.000
110	A	724	VAL	0	0.020	0.005	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	725	PRO	0	-0.003	-0.005	26.252	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	726	GLU	-1	-0.877	-0.947	22.311	-0.220	-0.220	0.000	0.000	0.000	0.000
113	A	727	GLU	-1	-0.898	-0.948	18.719	-0.280	-0.280	0.000	0.000	0.000	0.000
114	A	728	LEU	0	-0.022	-0.011	22.148	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	729	GLN	0	-0.048	-0.025	24.790	0.011	0.011	0.000	0.000	0.000	0.000
116	A	730	ASN	0	-0.044	-0.039	22.576	0.002	0.002	0.000	0.000	0.000	0.000
117	A	731	GLY	0	0.034	-0.008	23.038	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	732	GLY	0	-0.008	0.010	24.216	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	733	GLY	0	0.001	-0.017	25.963	0.008	0.008	0.000	0.000	0.000	0.000
120	A	734	PHE	0	0.003	0.007	28.039	0.008	0.008	0.000	0.000	0.000	0.000
121	A	735	GLY	0	-0.006	-0.002	30.003	0.001	0.001	0.000	0.000	0.000	0.000
122	A	736	TYR	0	-0.002	-0.012	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	737	VAL	0	-0.008	-0.004	36.098	0.004	0.004	0.000	0.000	0.000	0.000
124	A	738	VAL	0	0.009	0.006	38.872	0.000	0.000	0.000	0.000	0.000	0.000
125	A	739	ALA	0	-0.017	-0.021	42.096	0.003	0.003	0.000	0.000	0.000	0.000
126	A	740	PHE	0	0.014	-0.005	44.955	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	741	ARG	1	0.819	0.890	48.504	0.038	0.038	0.000	0.000	0.000	0.000
128	A	742	PRO	0	0.028	0.015	52.081	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	743	LEU	0	-0.010	-0.013	54.099	0.000	0.000	0.000	0.000	0.000	0.000
130	A	744	GLY	0	0.003	0.009	55.057	0.001	0.001	0.000	0.000	0.000	0.000
131	A	745	VAL	0	-0.053	-0.018	55.092	0.002	0.002	0.000	0.000	0.000	0.000
132	A	746	THR	0	0.000	-0.012	54.322	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	747	THR	0	-0.030	-0.014	52.385	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	748	TRP	0	0.023	0.004	47.452	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	749	ILE	0	-0.014	0.011	48.472	0.001	0.001	0.000	0.000	0.000	0.000
136	A	750	GLN	0	-0.012	-0.024	43.664	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	751	THR	0	-0.021	-0.005	43.596	0.001	0.001	0.000	0.000	0.000	0.000
138	A	752	VAL	0	0.048	0.031	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	753	VAL	0	-0.057	-0.020	38.186	0.002	0.002	0.000	0.000	0.000	0.000
140	A	754	THR	0	0.035	-0.009	36.282	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	755	SER	0	-0.064	-0.037	36.766	0.001	0.001	0.000	0.000	0.000	0.000
142	A	756	PRO	0	0.018	0.063	33.427	0.003	0.003	0.000	0.000	0.000	0.000
143	A	757	ASP	-1	-0.868	-0.944	32.827	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	758	ASN	0	-0.004	-0.012	34.973	0.000	0.000	0.000	0.000	0.000	0.000
145	A	759	PRO	0	0.024	0.031	36.676	0.003	0.003	0.000	0.000	0.000	0.000
146	A	760	ARG	1	0.954	0.960	38.597	0.062	0.062	0.000	0.000	0.000	0.000
147	A	761	TYR	0	-0.009	-0.004	42.293	0.000	0.000	0.000	0.000	0.000	0.000
148	A	762	VAL	0	-0.037	-0.033	44.579	0.001	0.001	0.000	0.000	0.000	0.000
149	A	763	PHE	0	0.019	0.033	48.356	0.001	0.001	0.000	0.000	0.000	0.000
150	A	764	ARG	1	0.894	0.909	49.953	0.047	0.047	0.000	0.000	0.000	0.000
151	A	765	ASN	0	0.011	0.005	53.704	0.001	0.001	0.000	0.000	0.000	0.000
152	A	766	GLU	-1	-0.829	-0.894	56.848	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	767	SER	0	-0.062	-0.029	59.195	0.001	0.001	0.000	0.000	0.000	0.000
154	A	768	ILE	0	-0.115	-0.040	54.294	0.000	0.000	0.000	0.000	0.000	0.000
155	A	769	VAL	0	0.016	0.013	58.460	0.000	0.000	0.000	0.000	0.000	0.000
156	A	770	PRO	0	0.021	0.021	59.415	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	771	PHE	0	-0.032	-0.014	57.908	0.001	0.001	0.000	0.000	0.000	0.000
158	A	772	SER	0	-0.022	-0.003	58.342	0.001	0.001	0.000	0.000	0.000	0.000
159	A	773	PRO	0	-0.008	0.004	55.372	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	774	TYR	0	0.002	-0.013	51.699	0.001	0.001	0.000	0.000	0.000	0.000
161	A	775	GLU	-1	-0.776	-0.849	49.811	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	776	VAL	0	-0.017	-0.027	44.984	0.000	0.000	0.000	0.000	0.000	0.000
163	A	777	LYS	1	0.876	0.966	42.311	0.053	0.053	0.000	0.000	0.000	0.000
164	A	778	VAL	0	0.002	-0.004	38.136	0.001	0.001	0.000	0.000	0.000	0.000
165	A	779	GLY	0	0.056	0.030	36.557	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	780	VAL	0	-0.028	0.009	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	781	TYR	0	-0.007	-0.002	32.197	0.006	0.006	0.000	0.000	0.000	0.000
168	A	782	ASN	0	0.013	-0.009	26.220	0.002	0.002	0.000	0.000	0.000	0.000
169	A	783	ASN	0	-0.031	-0.033	27.427	0.005	0.005	0.000	0.000	0.000	0.000
170	A	784	LYS	1	0.802	0.898	23.748	0.127	0.127	0.000	0.000	0.000	0.000
171	A	785	GLY	0	-0.003	0.006	28.332	0.005	0.005	0.000	0.000	0.000	0.000
172	A	786	GLU	-1	-0.942	-0.973	31.179	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	787	GLY	0	0.061	0.030	31.994	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	788	PRO	0	-0.085	-0.024	31.862	0.007	0.007	0.000	0.000	0.000	0.000
175	A	789	PHE	0	0.028	-0.022	34.993	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	790	SER	0	0.024	0.006	37.930	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	791	PRO	0	-0.005	-0.012	39.356	0.003	0.003	0.000	0.000	0.000	0.000
178	A	792	VAL	0	-0.029	-0.002	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	793	THR	0	0.002	0.009	45.377	0.002	0.002	0.000	0.000	0.000	0.000
180	A	794	THR	0	-0.040	-0.028	47.364	0.002	0.002	0.000	0.000	0.000	0.000
181	A	795	VAL	0	-0.002	0.019	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	796	PHE	0	-0.009	-0.014	50.916	0.002	0.002	0.000	0.000	0.000	0.000
183	A	797	SER	0	-0.012	-0.024	53.375	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	798	ALA	0	-0.013	0.002	55.289	0.000	0.000	0.000	0.000	0.000	0.000
185	A	799	GLU	-1	-0.777	-0.853	56.689	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	800	GLU	-1	-0.809	-0.858	60.127	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	801	GLU	-1	-0.820	-0.881	63.143	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	802	PRO	0	-0.004	-0.020	64.371	0.001	0.001	0.000	0.000	0.000	0.000
189	A	803	THR	0	-0.001	0.004	67.659	0.000	0.000	0.000	0.000	0.000	0.000
190	A	804	VAL	0	-0.019	-0.016	70.186	0.001	0.001	0.000	0.000	0.000	0.000
191	A	805	ALA	0	0.025	0.023	71.801	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	806	PRO	0	-0.038	-0.018	72.381	0.001	0.001	0.000	0.000	0.000	0.000
193	A	807	SER	0	0.007	0.011	75.167	0.001	0.001	0.000	0.000	0.000	0.000
194	A	808	HIS	0	0.011	-0.018	78.939	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	809	ILE	0	0.005	0.029	76.663	0.000	0.000	0.000	0.000	0.000	0.000
196	A	810	SER	0	-0.049	-0.018	79.722	0.001	0.001	0.000	0.000	0.000	0.000
197	A	811	ALA	0	0.021	-0.003	79.620	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	812	HIS	0	0.040	0.030	81.062	0.001	0.001	0.000	0.000	0.000	0.000
199	A	813	SER	0	-0.014	-0.007	81.389	0.000	0.000	0.000	0.000	0.000	0.000
200	A	814	LEU	0	0.014	0.016	78.148	0.001	0.001	0.000	0.000	0.000	0.000
201	A	815	SER	0	-0.005	-0.028	79.353	0.001	0.001	0.000	0.000	0.000	0.000
202	A	816	SER	0	-0.002	-0.003	81.668	0.000	0.000	0.000	0.000	0.000	0.000
203	A	817	SER	0	0.026	0.009	77.124	0.000	0.000	0.000	0.000	0.000	0.000
204	A	818	GLU	-1	-0.799	-0.865	75.710	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	819	ILE	0	-0.025	-0.016	77.030	0.001	0.001	0.000	0.000	0.000	0.000
206	A	820	GLU	-1	-0.816	-0.851	76.686	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	821	VAL	0	-0.006	-0.011	75.296	0.001	0.001	0.000	0.000	0.000	0.000
208	A	822	SER	0	0.040	-0.010	75.885	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	823	TRP	0	-0.045	-0.023	70.958	0.000	0.000	0.000	0.000	0.000	0.000
210	A	824	ASN	0	-0.011	0.009	76.859	0.000	0.000	0.000	0.000	0.000	0.000
211	A	825	THR	0	-0.003	-0.010	72.323	0.000	0.000	0.000	0.000	0.000	0.000
212	A	826	ILE	0	-0.036	-0.006	69.949	0.001	0.001	0.000	0.000	0.000	0.000
213	A	827	PRO	0	-0.005	0.000	72.629	0.000	0.000	0.000	0.000	0.000	0.000
214	A	828	TRP	0	-0.022	-0.035	64.110	0.000	0.000	0.000	0.000	0.000	0.000
215	A	829	LYS	1	0.850	0.907	67.908	0.028	0.028	0.000	0.000	0.000	0.000
216	A	830	LEU	0	0.033	0.004	65.356	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	831	SER	0	0.027	-0.016	63.419	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	832	ASN	0	-0.054	-0.024	63.085	0.000	0.000	0.000	0.000	0.000	0.000
219	A	833	GLY	0	0.070	0.041	60.979	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	834	HIS	0	0.003	0.008	57.659	0.002	0.002	0.000	0.000	0.000	0.000
221	A	835	LEU	0	-0.032	-0.009	61.451	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	836	LEU	0	0.011	-0.001	57.669	0.000	0.000	0.000	0.000	0.000	0.000
223	A	837	GLY	0	-0.015	-0.007	61.720	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	838	TYR	0	0.031	0.019	64.878	0.001	0.001	0.000	0.000	0.000	0.000
225	A	839	GLU	-1	-0.827	-0.900	64.151	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	840	VAL	0	0.053	0.023	67.535	0.001	0.001	0.000	0.000	0.000	0.000
227	A	841	ARG	1	0.951	0.977	66.788	0.031	0.031	0.000	0.000	0.000	0.000
228	A	842	TYR	0	0.025	0.019	69.881	0.001	0.001	0.000	0.000	0.000	0.000
229	A	843	TRP	0	-0.006	0.004	72.562	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	844	ASN	0	0.011	0.012	75.102	0.000	0.000	0.000	0.000	0.000	0.000
231	A	845	ASN	0	0.006	0.001	77.968	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	846	GLY	0	0.021	0.010	79.998	0.000	0.000	0.000	0.000	0.000	0.000
233	A	847	GLY	0	-0.032	-0.015	77.702	0.000	0.000	0.000	0.000	0.000	0.000
234	A	848	GLU	-1	-0.773	-0.857	73.183	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	849	GLU	-1	-0.856	-0.922	68.386	-0.030	-0.030	0.000	0.000	0.000	0.000
236	A	850	GLU	-1	-0.952	-0.985	65.935	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	851	SER	0	-0.028	-0.011	69.626	0.000	0.000	0.000	0.000	0.000	0.000
238	A	852	SER	0	-0.046	-0.041	70.957	0.001	0.001	0.000	0.000	0.000	0.000
239	A	853	ARG	1	0.903	0.949	68.025	0.029	0.029	0.000	0.000	0.000	0.000
240	A	854	LYS	1	0.842	0.901	62.539	0.037	0.037	0.000	0.000	0.000	0.000
241	A	855	VAL	0	0.007	0.016	66.283	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	856	LYS	1	0.834	0.922	60.599	0.037	0.037	0.000	0.000	0.000	0.000
243	A	857	VAL	0	-0.002	0.002	65.203	0.000	0.000	0.000	0.000	0.000	0.000
244	A	858	ALA	0	0.070	0.038	64.122	0.000	0.000	0.000	0.000	0.000	0.000
245	A	859	GLY	0	0.051	0.025	64.496	0.001	0.001	0.000	0.000	0.000	0.000
246	A	860	ASN	0	-0.014	-0.014	66.296	0.000	0.000	0.000	0.000	0.000	0.000
247	A	861	GLN	0	-0.036	-0.008	68.366	0.002	0.002	0.000	0.000	0.000	0.000
248	A	862	THR	0	-0.014	-0.034	70.313	0.000	0.000	0.000	0.000	0.000	0.000
249	A	863	SER	0	-0.028	-0.026	72.840	0.001	0.001	0.000	0.000	0.000	0.000
250	A	864	ALA	0	-0.002	-0.002	71.624	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	865	VAL	0	0.000	-0.005	72.373	0.001	0.001	0.000	0.000	0.000	0.000
252	A	866	LEU	0	-0.010	0.012	72.148	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	867	ARG	1	0.870	0.900	71.237	0.029	0.029	0.000	0.000	0.000	0.000
254	A	868	GLY	0	0.013	0.016	72.319	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	869	LEU	0	-0.075	-0.018	73.373	0.000	0.000	0.000	0.000	0.000	0.000
256	A	870	LYS	1	0.859	0.908	75.817	0.026	0.026	0.000	0.000	0.000	0.000
257	A	871	SER	0	0.052	0.031	78.814	0.000	0.000	0.000	0.000	0.000	0.000
258	A	872	ASN	0	-0.042	0.016	82.356	0.000	0.000	0.000	0.000	0.000	0.000
259	A	873	LEU	0	0.004	0.013	79.401	0.000	0.000	0.000	0.000	0.000	0.000
260	A	874	ALA	0	0.009	0.010	82.612	0.000	0.000	0.000	0.000	0.000	0.000
261	A	875	TYR	0	-0.007	-0.024	76.523	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	876	TYR	0	-0.009	-0.008	78.255	0.001	0.001	0.000	0.000	0.000	0.000
263	A	877	THR	0	-0.031	-0.036	74.317	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	878	ALA	0	0.029	0.017	74.425	0.001	0.001	0.000	0.000	0.000	0.000
265	A	879	VAL	0	0.004	0.001	71.998	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	880	ARG	1	0.892	0.947	65.117	0.033	0.033	0.000	0.000	0.000	0.000
267	A	881	ALA	0	0.068	0.038	67.792	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	882	TYR	0	-0.066	-0.049	60.632	0.000	0.000	0.000	0.000	0.000	0.000
269	A	883	ASN	0	-0.004	-0.021	61.166	0.000	0.000	0.000	0.000	0.000	0.000
270	A	884	SER	0	-0.058	-0.069	55.604	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	885	ALA	0	0.011	0.027	56.698	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	886	GLY	0	0.003	-0.001	58.878	0.000	0.000	0.000	0.000	0.000	0.000
273	A	887	ALA	0	-0.050	-0.041	61.764	0.000	0.000	0.000	0.000	0.000	0.000
274	A	888	GLY	0	0.033	0.039	64.892	0.000	0.000	0.000	0.000	0.000	0.000
275	A	889	PRO	0	-0.042	-0.017	68.407	0.000	0.000	0.000	0.000	0.000	0.000
276	A	890	PHE	0	-0.054	-0.040	69.015	0.000	0.000	0.000	0.000	0.000	0.000
277	A	891	SER	0	0.022	0.007	73.163	0.000	0.000	0.000	0.000	0.000	0.000
278	A	892	ALA	0	0.010	0.008	76.423	0.000	0.000	0.000	0.000	0.000	0.000
279	A	893	THR	0	-0.013	-0.002	78.117	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	894	VAL	0	-0.012	0.005	79.363	0.001	0.001	0.000	0.000	0.000	0.000
281	A	895	ASN	0	-0.034	-0.036	80.453	0.000	0.000	0.000	0.000	0.000	0.000
282	A	896	ALA	0	0.032	0.033	81.685	0.000	0.000	0.000	0.000	0.000	0.000
283	A	897	THR	0	0.024	0.010	82.584	0.000	0.000	0.000	0.000	0.000	0.000
284	A	898	THR	0	-0.061	-0.031	79.939	0.000	0.000	0.000	0.000	0.000	0.000
285	A	899	LYS	1	0.856	0.923	83.180	0.021	0.021	0.000	0.000	0.000	0.000
286	A	900	LYS	1	0.937	0.925	83.524	0.021	0.021	0.000	0.000	0.000	0.000

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