FMO DATABASE

FMODB ID: 49RQN

Calculation Name: 3QQ2-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3QQ2

Chain ID: A

ChEMBL ID:
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UniProt ID: Q45340

Base Structure: X-ray

Registration Date: 2023-06-21

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2882029.364009
FMO2-HF: Nuclear repulsion	2788033.181235
FMO2-HF: Total energy	-93996.182773
FMO2-MP2: Total energy	-94277.359356

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:745:ASP)

Summations of interaction energy for fragment #1(A:745:ASP)

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.
-270.299	-286.231	63.047	-24.83	-22.288	0.241

Interaction energy analysis for fragmet #1(A:745:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.733 / q_NPA : -0.814

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	747	GLY	0	0.038	0.019	1.934	-23.381	-22.244	7.602	-4.491	-4.249	0.048
4	A	748	GLY	0	-0.012	-0.003	3.374	-5.237	-5.863	-0.009	1.118	-0.483	0.002
5	A	749	PRO	0	-0.011	0.001	5.586	-2.303	-2.301	-0.001	-0.001	0.000	0.000
6	A	750	TRP	0	-0.032	-0.022	7.179	1.783	1.783	0.000	0.000	0.000	0.000
7	A	751	ALA	0	0.019	0.001	8.990	-3.082	-3.082	0.000	0.000	0.000	0.000
8	A	752	ARG	1	0.842	0.923	12.207	-18.603	-18.603	0.000	0.000	0.000	0.000
9	A	753	THR	0	-0.034	-0.026	14.514	-1.189	-1.189	0.000	0.000	0.000	0.000
10	A	754	PHE	0	0.003	-0.003	18.169	0.396	0.396	0.000	0.000	0.000	0.000
11	A	755	SER	0	-0.020	-0.024	20.707	-0.662	-0.662	0.000	0.000	0.000	0.000
12	A	756	GLU	-1	-0.803	-0.854	24.448	12.511	12.511	0.000	0.000	0.000	0.000
13	A	757	ARG	1	0.833	0.911	26.642	-9.528	-9.528	0.000	0.000	0.000	0.000
14	A	758	GLN	0	-0.023	-0.014	28.148	-0.401	-0.401	0.000	0.000	0.000	0.000
15	A	759	GLN	0	-0.015	-0.023	32.179	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	760	ILE	0	-0.039	-0.015	34.865	0.027	0.027	0.000	0.000	0.000	0.000
17	A	761	SER	0	0.076	0.037	37.054	-0.281	-0.281	0.000	0.000	0.000	0.000
18	A	762	ASN	0	-0.013	-0.003	40.574	0.094	0.094	0.000	0.000	0.000	0.000
19	A	763	ARG	1	0.822	0.888	41.009	-7.952	-7.952	0.000	0.000	0.000	0.000
20	A	764	HIS	0	-0.004	0.003	37.097	0.245	0.245	0.000	0.000	0.000	0.000
21	A	765	ALA	0	0.013	0.000	41.594	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	766	ARG	1	0.810	0.877	44.076	-6.756	-6.756	0.000	0.000	0.000	0.000
23	A	767	ALA	0	0.019	0.014	41.634	0.162	0.162	0.000	0.000	0.000	0.000
24	A	768	TYR	0	-0.031	-0.040	35.455	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	769	ASP	-1	-0.749	-0.832	36.620	8.864	8.864	0.000	0.000	0.000	0.000
26	A	770	GLN	0	-0.008	-0.025	31.711	-0.324	-0.324	0.000	0.000	0.000	0.000
27	A	771	THR	0	0.022	0.031	29.255	0.025	0.025	0.000	0.000	0.000	0.000
28	A	772	VAL	0	0.001	0.001	25.849	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	773	SER	0	-0.012	-0.014	24.406	0.127	0.127	0.000	0.000	0.000	0.000
30	A	774	GLY	0	0.024	0.007	22.120	-0.352	-0.352	0.000	0.000	0.000	0.000
31	A	775	LEU	0	-0.024	0.018	17.265	0.210	0.210	0.000	0.000	0.000	0.000
32	A	776	GLU	-1	-0.771	-0.854	15.549	18.434	18.434	0.000	0.000	0.000	0.000
33	A	777	ILE	0	0.013	0.003	13.522	0.810	0.810	0.000	0.000	0.000	0.000
34	A	778	GLY	0	0.048	0.014	11.964	-1.804	-1.804	0.000	0.000	0.000	0.000
35	A	779	LEU	0	-0.037	0.001	8.198	1.880	1.880	0.000	0.000	0.000	0.000
36	A	780	ASP	-1	-0.742	-0.807	4.830	59.307	59.388	-0.001	0.000	-0.079	0.000
37	A	781	ARG	1	0.843	0.912	5.931	-42.911	-42.911	0.000	0.000	0.000	0.000
38	A	782	GLY	0	0.064	0.022	4.950	-1.857	-1.740	-0.001	-0.007	-0.109	0.000
39	A	783	TRP	0	-0.047	-0.016	5.898	0.645	0.645	0.000	0.000	0.000	0.000
40	A	784	SER	0	0.038	0.014	8.256	1.702	1.702	0.000	0.000	0.000	0.000
41	A	785	ALA	0	-0.010	-0.001	9.548	-1.387	-1.387	0.000	0.000	0.000	0.000
42	A	786	SER	0	-0.021	-0.013	12.958	0.083	0.083	0.000	0.000	0.000	0.000
43	A	787	GLY	0	0.086	0.048	13.526	-1.001	-1.001	0.000	0.000	0.000	0.000
44	A	788	GLY	0	-0.008	0.004	10.766	-0.320	-0.320	0.000	0.000	0.000	0.000
45	A	789	ARG	1	0.791	0.901	4.016	-45.183	-44.728	0.000	-0.184	-0.271	0.000
46	A	790	TRP	0	0.016	0.017	8.412	-0.337	-0.337	0.000	0.000	0.000	0.000
47	A	791	TYR	0	-0.024	-0.017	2.089	-14.265	-12.968	6.819	-3.584	-4.532	0.037
48	A	792	ALA	0	0.020	0.004	7.614	-4.274	-4.274	0.000	0.000	0.000	0.000
49	A	793	GLY	0	0.009	-0.001	9.269	3.043	3.043	0.000	0.000	0.000	0.000
50	A	794	GLY	0	-0.001	0.015	10.904	-2.571	-2.571	0.000	0.000	0.000	0.000
51	A	795	LEU	0	-0.047	-0.022	12.783	1.723	1.723	0.000	0.000	0.000	0.000
52	A	796	LEU	0	0.003	-0.006	15.145	-1.639	-1.639	0.000	0.000	0.000	0.000
53	A	797	GLY	0	0.037	0.015	17.364	1.072	1.072	0.000	0.000	0.000	0.000
54	A	798	TYR	0	0.003	0.018	19.881	-1.129	-1.129	0.000	0.000	0.000	0.000
55	A	799	THR	0	-0.008	-0.004	22.395	0.296	0.296	0.000	0.000	0.000	0.000
56	A	800	TYR	0	-0.068	-0.064	24.859	-0.456	-0.456	0.000	0.000	0.000	0.000
57	A	801	ALA	0	0.006	0.005	27.831	0.273	0.273	0.000	0.000	0.000	0.000
58	A	802	ASP	-1	-0.789	-0.852	30.539	8.931	8.931	0.000	0.000	0.000	0.000
59	A	803	ARG	1	0.857	0.927	33.817	-9.077	-9.077	0.000	0.000	0.000	0.000
60	A	804	THR	0	-0.035	-0.024	36.468	-0.148	-0.148	0.000	0.000	0.000	0.000
61	A	805	TYR	0	0.003	0.000	39.888	0.192	0.192	0.000	0.000	0.000	0.000
62	A	806	PRO	0	-0.014	-0.011	42.739	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	807	GLY	0	0.060	0.033	45.246	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	808	ASP	-1	-0.846	-0.879	46.045	6.751	6.751	0.000	0.000	0.000	0.000
65	A	809	GLY	0	0.041	0.015	44.528	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	810	GLY	0	0.012	-0.006	40.487	0.103	0.103	0.000	0.000	0.000	0.000
67	A	811	GLY	0	-0.016	-0.016	38.017	-0.160	-0.160	0.000	0.000	0.000	0.000
68	A	812	LYS	1	0.824	0.923	35.093	-8.659	-8.659	0.000	0.000	0.000	0.000
69	A	813	VAL	0	0.013	-0.004	30.772	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	814	LYS	1	0.943	0.969	29.654	-10.227	-10.227	0.000	0.000	0.000	0.000
71	A	815	GLY	0	0.044	0.014	27.930	-0.332	-0.332	0.000	0.000	0.000	0.000
72	A	816	LEU	0	-0.023	0.016	23.291	0.327	0.327	0.000	0.000	0.000	0.000
73	A	817	HIS	0	-0.033	-0.038	18.819	-1.246	-1.246	0.000	0.000	0.000	0.000
74	A	818	VAL	0	0.037	0.028	19.987	0.504	0.504	0.000	0.000	0.000	0.000
75	A	819	GLY	0	0.019	-0.011	18.114	-0.749	-0.749	0.000	0.000	0.000	0.000
76	A	820	GLY	0	0.004	0.021	15.290	0.770	0.770	0.000	0.000	0.000	0.000
77	A	821	TYR	0	-0.049	-0.050	8.054	-2.938	-2.938	0.000	0.000	0.000	0.000
78	A	822	ALA	0	0.000	0.000	11.376	1.128	1.128	0.000	0.000	0.000	0.000
79	A	823	ALA	0	0.027	0.021	8.748	-1.265	-1.265	0.000	0.000	0.000	0.000
80	A	824	TYR	0	-0.036	-0.015	9.672	1.565	1.565	0.000	0.000	0.000	0.000
81	A	825	VAL	0	0.035	0.011	7.144	-0.819	-0.819	0.000	0.000	0.000	0.000
82	A	826	GLY	0	0.021	0.009	9.649	0.521	0.521	0.000	0.000	0.000	0.000
83	A	827	ASP	-1	-0.874	-0.953	10.737	22.206	22.206	0.000	0.000	0.000	0.000
84	A	828	GLY	0	-0.039	-0.013	12.471	-0.602	-0.602	0.000	0.000	0.000	0.000
85	A	829	GLY	0	0.029	0.005	13.323	-1.103	-1.103	0.000	0.000	0.000	0.000
86	A	830	TYR	0	-0.021	-0.015	14.280	-0.496	-0.496	0.000	0.000	0.000	0.000
87	A	831	TYR	0	-0.032	-0.031	11.720	1.140	1.140	0.000	0.000	0.000	0.000
88	A	832	LEU	0	-0.025	-0.016	12.989	-2.025	-2.025	0.000	0.000	0.000	0.000
89	A	833	ASP	-1	-0.836	-0.911	11.650	29.476	29.476	0.000	0.000	0.000	0.000
90	A	834	THR	0	-0.068	-0.049	13.824	-2.132	-2.132	0.000	0.000	0.000	0.000
91	A	835	VAL	0	0.014	0.002	14.217	1.383	1.383	0.000	0.000	0.000	0.000
92	A	836	LEU	0	0.011	-0.002	16.664	-1.360	-1.360	0.000	0.000	0.000	0.000
93	A	837	ARG	1	0.854	0.917	16.851	-17.703	-17.703	0.000	0.000	0.000	0.000
94	A	838	LEU	0	0.027	-0.003	21.104	-0.894	-0.894	0.000	0.000	0.000	0.000
95	A	839	GLY	0	0.014	0.016	24.211	0.181	0.181	0.000	0.000	0.000	0.000
96	A	840	ARG	1	0.822	0.896	25.911	-12.409	-12.409	0.000	0.000	0.000	0.000
97	A	841	TYR	0	-0.002	-0.003	25.308	0.223	0.223	0.000	0.000	0.000	0.000
98	A	842	ASP	-1	-0.803	-0.857	30.963	9.707	9.707	0.000	0.000	0.000	0.000
99	A	843	GLN	0	0.003	0.004	33.636	0.046	0.046	0.000	0.000	0.000	0.000
100	A	844	GLN	0	-0.018	-0.017	35.949	-0.071	-0.071	0.000	0.000	0.000	0.000
101	A	845	TYR	0	-0.027	-0.005	36.112	0.070	0.070	0.000	0.000	0.000	0.000
102	A	846	ASN	0	-0.007	-0.018	41.117	-0.282	-0.282	0.000	0.000	0.000	0.000
103	A	847	ILE	0	0.005	0.015	42.591	0.104	0.104	0.000	0.000	0.000	0.000
104	A	848	ALA	0	0.005	0.010	46.391	-0.140	-0.140	0.000	0.000	0.000	0.000
105	A	849	GLY	0	0.024	0.001	49.541	0.090	0.090	0.000	0.000	0.000	0.000
106	A	850	THR	0	0.012	0.013	51.637	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	851	ASP	-1	-0.874	-0.921	53.618	5.687	5.687	0.000	0.000	0.000	0.000
108	A	852	GLY	0	0.004	0.000	55.933	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	853	GLY	0	-0.009	0.003	55.019	0.062	0.062	0.000	0.000	0.000	0.000
110	A	854	ARG	1	0.854	0.909	49.009	-6.233	-6.233	0.000	0.000	0.000	0.000
111	A	855	VAL	0	-0.001	0.006	47.301	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	856	THR	0	0.002	-0.007	44.930	0.083	0.083	0.000	0.000	0.000	0.000
113	A	857	ALA	0	-0.051	-0.025	42.965	-0.100	-0.100	0.000	0.000	0.000	0.000
114	A	858	ASP	-1	-0.830	-0.902	39.652	8.436	8.436	0.000	0.000	0.000	0.000
115	A	859	TYR	0	-0.056	-0.039	37.402	-0.218	-0.218	0.000	0.000	0.000	0.000
116	A	860	ARG	1	0.875	0.896	31.000	-9.882	-9.882	0.000	0.000	0.000	0.000
117	A	861	THR	0	-0.026	-0.011	32.795	-0.414	-0.414	0.000	0.000	0.000	0.000
118	A	862	SER	0	0.005	-0.005	30.766	0.347	0.347	0.000	0.000	0.000	0.000
119	A	863	GLY	0	0.003	0.001	29.013	-0.357	-0.357	0.000	0.000	0.000	0.000
120	A	864	ALA	0	-0.032	-0.003	25.741	0.356	0.356	0.000	0.000	0.000	0.000
121	A	865	ALA	0	0.018	-0.002	23.251	-0.451	-0.451	0.000	0.000	0.000	0.000
122	A	866	TRP	0	-0.002	0.003	20.052	0.264	0.264	0.000	0.000	0.000	0.000
123	A	867	SER	0	-0.002	-0.028	19.388	-0.464	-0.464	0.000	0.000	0.000	0.000
124	A	868	LEU	0	0.003	0.025	18.025	0.739	0.739	0.000	0.000	0.000	0.000
125	A	869	GLU	-1	-0.798	-0.890	16.599	17.600	17.600	0.000	0.000	0.000	0.000
126	A	870	GLY	0	0.028	0.011	16.315	0.999	0.999	0.000	0.000	0.000	0.000
127	A	871	GLY	0	0.000	0.005	16.833	-0.973	-0.973	0.000	0.000	0.000	0.000
128	A	872	ARG	1	0.808	0.922	16.562	-14.579	-14.579	0.000	0.000	0.000	0.000
129	A	873	ARG	1	0.788	0.888	12.793	-20.531	-20.531	0.000	0.000	0.000	0.000
130	A	874	PHE	0	-0.010	-0.012	16.448	0.009	0.009	0.000	0.000	0.000	0.000
131	A	875	GLU	-1	-0.724	-0.846	14.975	19.123	19.123	0.000	0.000	0.000	0.000
132	A	876	LEU	0	-0.043	-0.005	18.678	-0.717	-0.717	0.000	0.000	0.000	0.000
133	A	877	PRO	0	0.023	0.001	21.714	0.322	0.322	0.000	0.000	0.000	0.000
134	A	878	ASN	0	-0.001	-0.011	23.042	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	879	ASP	-1	-0.808	-0.878	18.030	14.454	14.454	0.000	0.000	0.000	0.000
136	A	880	TRP	0	-0.007	0.001	18.531	0.923	0.923	0.000	0.000	0.000	0.000
137	A	881	PHE	0	-0.046	-0.023	15.994	0.417	0.417	0.000	0.000	0.000	0.000
138	A	882	ALA	0	0.038	0.018	19.411	-0.386	-0.386	0.000	0.000	0.000	0.000
139	A	883	GLU	-1	-0.819	-0.912	14.976	20.837	20.837	0.000	0.000	0.000	0.000
140	A	884	PRO	0	-0.002	0.007	18.935	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	885	GLN	0	0.011	-0.006	17.498	-0.077	-0.077	0.000	0.000	0.000	0.000
142	A	886	ALA	0	-0.003	-0.010	20.194	-0.912	-0.912	0.000	0.000	0.000	0.000
143	A	887	GLU	-1	-0.825	-0.877	19.944	16.542	16.542	0.000	0.000	0.000	0.000
144	A	888	VAL	0	-0.028	0.000	21.932	-0.891	-0.891	0.000	0.000	0.000	0.000
145	A	889	MET	0	0.005	0.002	22.713	0.699	0.699	0.000	0.000	0.000	0.000
146	A	890	LEU	0	-0.028	-0.001	24.401	-0.760	-0.760	0.000	0.000	0.000	0.000
147	A	891	TRP	0	0.013	0.010	25.714	0.297	0.297	0.000	0.000	0.000	0.000
148	A	892	ARG	1	0.946	0.975	27.693	-10.250	-10.250	0.000	0.000	0.000	0.000
149	A	893	THR	0	0.008	0.009	30.050	0.380	0.380	0.000	0.000	0.000	0.000
150	A	894	SER	0	-0.006	-0.004	32.471	-0.204	-0.204	0.000	0.000	0.000	0.000
151	A	895	GLY	0	0.004	-0.004	35.132	0.038	0.038	0.000	0.000	0.000	0.000
152	A	896	LYS	1	0.860	0.920	38.650	-8.458	-8.458	0.000	0.000	0.000	0.000
153	A	897	ARG	1	0.953	0.966	41.722	-7.245	-7.245	0.000	0.000	0.000	0.000
154	A	898	TYR	0	0.053	0.031	43.636	0.041	0.041	0.000	0.000	0.000	0.000
155	A	899	ARG	1	0.930	0.952	48.543	-6.037	-6.037	0.000	0.000	0.000	0.000
156	A	900	ALA	0	0.048	0.053	52.217	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	901	SER	0	-0.016	-0.027	55.115	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	902	ASN	0	0.005	0.002	58.051	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	903	GLY	0	0.085	0.050	58.331	-0.070	-0.070	0.000	0.000	0.000	0.000
160	A	904	LEU	0	0.020	0.022	50.992	0.055	0.055	0.000	0.000	0.000	0.000
161	A	905	ARG	1	0.890	0.925	50.849	-6.048	-6.048	0.000	0.000	0.000	0.000
162	A	906	VAL	0	0.037	0.032	45.644	0.005	0.005	0.000	0.000	0.000	0.000
163	A	907	LYS	1	0.820	0.880	44.059	-7.382	-7.382	0.000	0.000	0.000	0.000
164	A	908	VAL	0	0.026	0.037	38.705	0.000	0.000	0.000	0.000	0.000	0.000
165	A	909	ASP	-1	-0.794	-0.890	40.250	7.697	7.697	0.000	0.000	0.000	0.000
166	A	910	ALA	0	0.001	0.010	36.825	0.216	0.216	0.000	0.000	0.000	0.000
167	A	911	ASN	0	-0.072	-0.039	34.679	0.212	0.212	0.000	0.000	0.000	0.000
168	A	912	THR	0	0.059	0.006	32.704	0.366	0.366	0.000	0.000	0.000	0.000
169	A	913	ALA	0	-0.016	-0.011	30.723	-0.377	-0.377	0.000	0.000	0.000	0.000
170	A	914	THR	0	0.044	0.034	29.014	0.271	0.271	0.000	0.000	0.000	0.000
171	A	915	LEU	0	-0.016	-0.018	26.487	-0.354	-0.354	0.000	0.000	0.000	0.000
172	A	916	GLY	0	0.024	0.019	26.540	0.252	0.252	0.000	0.000	0.000	0.000
173	A	917	ARG	1	0.799	0.914	19.933	-15.499	-15.499	0.000	0.000	0.000	0.000
174	A	918	LEU	0	0.011	0.012	24.538	0.347	0.347	0.000	0.000	0.000	0.000
175	A	919	GLY	0	0.022	0.002	23.527	-0.273	-0.273	0.000	0.000	0.000	0.000
176	A	920	LEU	0	-0.021	0.004	22.054	0.256	0.256	0.000	0.000	0.000	0.000
177	A	921	ARG	1	0.767	0.871	13.639	-20.686	-20.686	0.000	0.000	0.000	0.000
178	A	922	PHE	0	0.032	0.006	20.626	0.035	0.035	0.000	0.000	0.000	0.000
179	A	923	GLY	0	0.048	0.012	18.974	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	924	ARG	1	0.799	0.902	18.811	-14.121	-14.121	0.000	0.000	0.000	0.000
181	A	925	ARG	1	0.865	0.928	10.303	-21.770	-21.770	0.000	0.000	0.000	0.000
182	A	926	ILE	0	0.001	-0.005	15.712	-0.957	-0.957	0.000	0.000	0.000	0.000
183	A	927	ALA	0	0.024	0.017	14.603	0.777	0.777	0.000	0.000	0.000	0.000
184	A	928	LEU	0	-0.014	-0.010	15.631	-1.111	-1.111	0.000	0.000	0.000	0.000
185	A	929	ALA	0	0.009	-0.007	16.697	0.507	0.507	0.000	0.000	0.000	0.000
186	A	930	GLY	0	0.007	0.005	16.957	0.027	0.027	0.000	0.000	0.000	0.000
187	A	931	GLY	0	-0.011	-0.005	12.961	0.469	0.469	0.000	0.000	0.000	0.000
188	A	932	ASN	0	-0.015	0.005	11.667	2.632	2.632	0.000	0.000	0.000	0.000
189	A	933	ILE	0	0.001	-0.001	9.494	-1.222	-1.222	0.000	0.000	0.000	0.000
190	A	934	VAL	0	-0.004	0.002	12.431	1.224	1.224	0.000	0.000	0.000	0.000
191	A	935	GLN	0	0.001	-0.015	11.465	-0.432	-0.432	0.000	0.000	0.000	0.000
192	A	936	PRO	0	0.013	0.001	15.096	0.359	0.359	0.000	0.000	0.000	0.000
193	A	937	TYR	0	-0.031	-0.023	15.099	-0.490	-0.490	0.000	0.000	0.000	0.000
194	A	938	ALA	0	0.012	0.012	19.939	-0.234	-0.234	0.000	0.000	0.000	0.000
195	A	939	ARG	1	0.730	0.811	20.256	-14.054	-14.054	0.000	0.000	0.000	0.000
196	A	940	LEU	0	0.020	0.020	23.248	-0.506	-0.506	0.000	0.000	0.000	0.000
197	A	941	GLY	0	0.016	0.000	25.150	0.478	0.478	0.000	0.000	0.000	0.000
198	A	942	TRP	0	-0.002	0.002	26.426	-0.395	-0.395	0.000	0.000	0.000	0.000
199	A	943	THR	0	-0.020	-0.028	26.817	0.477	0.477	0.000	0.000	0.000	0.000
200	A	944	GLN	0	0.031	0.012	28.903	-0.631	-0.631	0.000	0.000	0.000	0.000
201	A	945	GLU	-1	-0.824	-0.922	30.352	10.461	10.461	0.000	0.000	0.000	0.000
202	A	946	PHE	0	-0.003	0.009	32.403	-0.351	-0.351	0.000	0.000	0.000	0.000
203	A	947	LYS	1	0.801	0.896	32.964	-9.523	-9.523	0.000	0.000	0.000	0.000
204	A	948	SER	0	-0.016	-0.001	35.311	-0.387	-0.387	0.000	0.000	0.000	0.000
205	A	966	GLY	0	-0.003	-0.010	33.576	0.083	0.083	0.000	0.000	0.000	0.000
206	A	967	ARG	1	0.806	0.882	25.916	-12.048	-12.048	0.000	0.000	0.000	0.000
207	A	968	VAL	0	0.024	0.021	30.653	0.215	0.215	0.000	0.000	0.000	0.000
208	A	969	GLU	-1	-0.788	-0.886	25.235	12.484	12.484	0.000	0.000	0.000	0.000
209	A	970	LEU	0	0.028	0.004	27.043	0.119	0.119	0.000	0.000	0.000	0.000
210	A	971	GLY	0	0.050	0.021	23.766	-0.139	-0.139	0.000	0.000	0.000	0.000
211	A	972	ALA	0	-0.043	-0.012	22.121	-0.128	-0.128	0.000	0.000	0.000	0.000
212	A	973	GLY	0	0.029	0.009	18.548	0.080	0.080	0.000	0.000	0.000	0.000
213	A	974	VAL	0	-0.038	-0.009	16.510	-0.449	-0.449	0.000	0.000	0.000	0.000
214	A	975	ASP	-1	-0.766	-0.850	11.187	23.634	23.634	0.000	0.000	0.000	0.000
215	A	976	ALA	0	-0.028	-0.027	11.615	-1.348	-1.348	0.000	0.000	0.000	0.000
216	A	977	ALA	0	0.030	0.034	7.619	2.021	2.021	0.000	0.000	0.000	0.000
217	A	978	LEU	0	0.000	-0.012	9.228	-2.933	-2.933	0.000	0.000	0.000	0.000
218	A	979	GLY	0	0.035	0.007	9.935	2.149	2.149	0.000	0.000	0.000	0.000
219	A	980	LYS	1	0.901	0.934	9.446	-21.031	-21.031	0.000	0.000	0.000	0.000
220	A	981	GLY	0	0.054	0.029	6.221	-0.174	-0.174	0.000	0.000	0.000	0.000
221	A	982	HIS	0	0.029	0.053	6.234	6.782	6.782	0.000	0.000	0.000	0.000
222	A	983	ASN	0	-0.030	-0.012	4.108	-4.433	-4.184	-0.001	-0.069	-0.180	0.000
223	A	984	LEU	0	-0.009	-0.005	7.927	-0.620	-0.620	0.000	0.000	0.000	0.000
224	A	985	TYR	0	0.011	0.007	6.804	1.985	1.985	0.000	0.000	0.000	0.000
225	A	986	ALA	0	-0.008	-0.003	12.877	-0.697	-0.697	0.000	0.000	0.000	0.000
226	A	987	SER	0	0.020	0.012	16.672	0.121	0.121	0.000	0.000	0.000	0.000
227	A	988	TYR	0	-0.058	-0.030	19.247	-0.213	-0.213	0.000	0.000	0.000	0.000
228	A	989	GLU	-1	-0.820	-0.888	22.933	14.061	14.061	0.000	0.000	0.000	0.000
229	A	990	TYR	0	-0.010	0.001	24.853	-0.264	-0.264	0.000	0.000	0.000	0.000
230	A	991	ALA	0	0.010	-0.007	28.513	0.178	0.178	0.000	0.000	0.000	0.000
231	A	992	ALA	0	0.002	0.009	30.417	-0.273	-0.273	0.000	0.000	0.000	0.000
232	A	993	GLY	0	0.032	0.001	33.899	0.155	0.155	0.000	0.000	0.000	0.000
233	A	994	ASP	-1	-0.872	-0.898	35.693	8.203	8.203	0.000	0.000	0.000	0.000
234	A	995	ARG	1	0.890	0.928	35.091	-8.932	-8.932	0.000	0.000	0.000	0.000
235	A	996	ILE	0	-0.003	-0.005	31.704	0.008	0.008	0.000	0.000	0.000	0.000
236	A	997	ASN	0	0.012	0.023	34.120	0.065	0.065	0.000	0.000	0.000	0.000
237	A	998	ILE	0	-0.005	-0.001	28.010	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	999	PRO	0	0.024	0.014	30.438	0.265	0.265	0.000	0.000	0.000	0.000
239	A	1000	TRP	0	0.035	0.007	27.275	0.116	0.116	0.000	0.000	0.000	0.000
240	A	1001	SER	0	-0.015	-0.032	23.970	0.148	0.148	0.000	0.000	0.000	0.000
241	A	1002	PHE	0	0.008	0.011	22.351	0.298	0.298	0.000	0.000	0.000	0.000
242	A	1003	HIS	0	0.012	-0.012	17.370	0.846	0.846	0.000	0.000	0.000	0.000
243	A	1004	ALA	0	0.021	0.010	16.064	0.021	0.021	0.000	0.000	0.000	0.000
244	A	1005	GLY	0	0.003	-0.008	12.659	-0.258	-0.258	0.000	0.000	0.000	0.000
245	A	1006	TYR	0	-0.036	-0.031	10.129	0.432	0.432	0.000	0.000	0.000	0.000
246	A	1007	ARG	1	0.802	0.844	1.770	-118.886	-128.996	25.150	-8.193	-6.848	0.097
247	A	1008	TYR	0	-0.004	0.011	6.263	0.145	0.145	0.000	0.000	0.000	0.000
248	A	1009	SER	0	-0.009	-0.054	1.602	-20.376	-29.489	23.454	-9.350	-4.991	0.056
249	A	1010	PHE	0	-0.062	-0.009	3.519	-4.566	-3.987	0.035	-0.069	-0.546	0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:745:ASP)