FMO DATABASE

FMODB ID: QY7KY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2887814.175925
FMO2-HF: Nuclear repulsion	2793821.692796
FMO2-HF: Total energy	-93992.483128
FMO2-MP2: Total energy	-94273.924661

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.
-235.501	-255.263	65.032	-23.829	-21.444	0.228

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 : -0.738 / q_NPA : -0.827

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	-0.011	-0.010	1.858	-25.795	-26.954	10.821	-5.164	-4.499	0.062
4	A	748	GLY	0	-0.010	0.001	3.169	6.292	5.132	0.375	1.899	-1.115	0.003
5	A	749	PRO	0	-0.029	-0.003	5.127	-4.722	-4.748	-0.001	-0.003	0.030	0.000
6	A	750	TRP	0	-0.040	-0.030	7.248	1.831	1.831	0.000	0.000	0.000	0.000
7	A	751	ALA	0	0.027	0.007	9.249	-3.193	-3.193	0.000	0.000	0.000	0.000
8	A	752	ARG	1	0.874	0.944	12.489	-19.345	-19.345	0.000	0.000	0.000	0.000
9	A	753	THR	0	0.002	0.009	14.475	-1.291	-1.291	0.000	0.000	0.000	0.000
10	A	754	PHE	0	-0.004	0.021	17.866	0.494	0.494	0.000	0.000	0.000	0.000
11	A	755	SER	0	-0.018	-0.009	20.546	-0.644	-0.644	0.000	0.000	0.000	0.000
12	A	756	GLU	-1	-0.845	-0.892	24.252	12.725	12.725	0.000	0.000	0.000	0.000
13	A	757	ARG	1	0.896	0.962	26.503	-9.697	-9.697	0.000	0.000	0.000	0.000
14	A	758	GLN	0	-0.020	-0.025	28.826	0.220	0.220	0.000	0.000	0.000	0.000
15	A	759	GLN	0	0.022	0.010	32.186	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	760	ILE	0	-0.065	-0.028	34.519	0.027	0.027	0.000	0.000	0.000	0.000
17	A	761	SER	0	0.082	0.035	36.992	-0.267	-0.267	0.000	0.000	0.000	0.000
18	A	762	ASN	0	0.008	0.001	40.576	0.198	0.198	0.000	0.000	0.000	0.000
19	A	763	ARG	1	0.934	0.962	41.063	-7.961	-7.961	0.000	0.000	0.000	0.000
20	A	764	HIS	0	-0.014	-0.002	37.255	0.325	0.325	0.000	0.000	0.000	0.000
21	A	765	ALA	0	0.023	0.006	41.873	-0.086	-0.086	0.000	0.000	0.000	0.000
22	A	766	ARG	1	0.811	0.879	44.427	-6.846	-6.846	0.000	0.000	0.000	0.000
23	A	767	ALA	0	-0.024	-0.009	41.358	0.169	0.169	0.000	0.000	0.000	0.000
24	A	768	TYR	0	-0.043	-0.033	35.148	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	769	ASP	-1	-0.813	-0.897	36.288	8.730	8.730	0.000	0.000	0.000	0.000
26	A	770	GLN	0	-0.054	-0.044	30.932	-0.317	-0.317	0.000	0.000	0.000	0.000
27	A	771	THR	0	0.011	0.010	29.166	0.097	0.097	0.000	0.000	0.000	0.000
28	A	772	VAL	0	0.003	0.014	25.892	-0.142	-0.142	0.000	0.000	0.000	0.000
29	A	773	SER	0	0.010	-0.009	24.723	0.365	0.365	0.000	0.000	0.000	0.000
30	A	774	GLY	0	0.005	-0.038	22.130	-0.321	-0.321	0.000	0.000	0.000	0.000
31	A	775	LEU	0	-0.041	-0.013	17.275	0.216	0.216	0.000	0.000	0.000	0.000
32	A	776	GLU	-1	-0.755	-0.860	15.098	19.134	19.134	0.000	0.000	0.000	0.000
33	A	777	ILE	0	-0.025	-0.017	13.790	0.648	0.648	0.000	0.000	0.000	0.000
34	A	778	GLY	0	0.036	-0.001	11.552	-1.667	-1.667	0.000	0.000	0.000	0.000
35	A	779	LEU	0	-0.014	0.008	7.645	1.977	1.977	0.000	0.000	0.000	0.000
36	A	780	ASP	-1	-0.718	-0.791	4.721	56.071	56.139	-0.001	-0.001	-0.066	0.000
37	A	781	ARG	1	0.935	0.966	6.053	-32.845	-32.845	0.000	0.000	0.000	0.000
38	A	782	GLY	0	0.049	0.013	5.265	-0.981	-0.981	0.000	0.000	0.000	0.000
39	A	783	TRP	0	-0.072	-0.044	6.190	-2.024	-2.024	0.000	0.000	0.000	0.000
40	A	784	SER	0	0.051	0.004	8.309	1.476	1.476	0.000	0.000	0.000	0.000
41	A	785	ALA	0	-0.014	0.026	9.400	-1.577	-1.577	0.000	0.000	0.000	0.000
42	A	786	SER	0	0.027	-0.002	11.655	0.358	0.358	0.000	0.000	0.000	0.000
43	A	787	GLY	0	0.000	0.014	12.988	-0.596	-0.596	0.000	0.000	0.000	0.000
44	A	788	GLY	0	-0.023	-0.025	10.819	-0.290	-0.290	0.000	0.000	0.000	0.000
45	A	789	ARG	1	0.885	0.973	3.454	-39.923	-39.484	0.004	-0.150	-0.293	0.000
46	A	790	TRP	0	-0.016	-0.008	8.034	0.352	0.352	0.000	0.000	0.000	0.000
47	A	791	TYR	0	0.012	0.004	1.716	-5.912	-6.297	8.593	-3.812	-4.396	0.005
48	A	792	ALA	0	0.017	0.017	7.747	-3.908	-3.908	0.000	0.000	0.000	0.000
49	A	793	GLY	0	0.006	-0.005	8.977	3.480	3.480	0.000	0.000	0.000	0.000
50	A	794	GLY	0	0.013	0.020	10.920	-2.412	-2.412	0.000	0.000	0.000	0.000
51	A	795	LEU	0	-0.058	-0.013	12.316	1.739	1.739	0.000	0.000	0.000	0.000
52	A	796	LEU	0	0.003	-0.006	14.787	-1.687	-1.687	0.000	0.000	0.000	0.000
53	A	797	GLY	0	0.012	-0.002	17.469	0.918	0.918	0.000	0.000	0.000	0.000
54	A	798	TYR	0	0.000	0.012	19.948	-1.114	-1.114	0.000	0.000	0.000	0.000
55	A	799	THR	0	-0.015	-0.037	22.402	0.458	0.458	0.000	0.000	0.000	0.000
56	A	800	TYR	0	-0.075	-0.037	25.038	-0.588	-0.588	0.000	0.000	0.000	0.000
57	A	801	ALA	0	-0.021	0.013	28.176	0.166	0.166	0.000	0.000	0.000	0.000
58	A	802	ASP	-1	-0.869	-0.944	30.511	9.025	9.025	0.000	0.000	0.000	0.000
59	A	803	ARG	1	0.905	0.958	33.556	-9.154	-9.154	0.000	0.000	0.000	0.000
60	A	804	THR	0	-0.016	-0.008	36.270	-0.147	-0.147	0.000	0.000	0.000	0.000
61	A	805	TYR	0	-0.042	-0.020	39.659	0.195	0.195	0.000	0.000	0.000	0.000
62	A	806	PRO	0	-0.010	-0.010	42.664	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	807	GLY	0	0.022	0.027	45.392	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	808	ASP	-1	-0.848	-0.915	45.742	6.953	6.953	0.000	0.000	0.000	0.000
65	A	809	GLY	0	0.114	0.066	44.085	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	810	GLY	0	-0.018	-0.015	40.469	0.085	0.085	0.000	0.000	0.000	0.000
67	A	811	GLY	0	-0.019	-0.002	38.005	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	812	LYS	1	0.944	1.001	34.965	-8.733	-8.733	0.000	0.000	0.000	0.000
69	A	813	VAL	0	-0.007	-0.019	30.728	-0.131	-0.131	0.000	0.000	0.000	0.000
70	A	814	LYS	1	1.004	1.008	29.635	-9.725	-9.725	0.000	0.000	0.000	0.000
71	A	815	GLY	0	0.025	-0.064	27.742	-0.290	-0.290	0.000	0.000	0.000	0.000
72	A	816	LEU	0	-0.004	0.011	22.967	0.315	0.315	0.000	0.000	0.000	0.000
73	A	817	HIS	0	-0.032	-0.026	18.957	-1.147	-1.147	0.000	0.000	0.000	0.000
74	A	818	VAL	0	0.027	0.020	19.482	0.569	0.569	0.000	0.000	0.000	0.000
75	A	819	GLY	0	0.008	-0.020	17.663	-0.777	-0.777	0.000	0.000	0.000	0.000
76	A	820	GLY	0	0.002	0.015	15.011	0.856	0.856	0.000	0.000	0.000	0.000
77	A	821	TYR	0	-0.027	-0.065	7.744	-2.692	-2.692	0.000	0.000	0.000	0.000
78	A	822	ALA	0	-0.006	-0.001	11.437	1.412	1.412	0.000	0.000	0.000	0.000
79	A	823	ALA	0	0.068	0.026	8.819	-0.730	-0.730	0.000	0.000	0.000	0.000
80	A	824	TYR	0	-0.023	-0.002	9.738	1.040	1.040	0.000	0.000	0.000	0.000
81	A	825	VAL	0	0.033	0.008	6.547	0.055	0.055	0.000	0.000	0.000	0.000
82	A	826	GLY	0	-0.010	-0.011	9.286	0.188	0.188	0.000	0.000	0.000	0.000
83	A	827	ASP	-1	-0.903	-0.959	10.256	22.100	22.100	0.000	0.000	0.000	0.000
84	A	828	GLY	0	-0.064	-0.036	11.824	-0.454	-0.454	0.000	0.000	0.000	0.000
85	A	829	GLY	0	0.010	-0.001	13.136	-0.858	-0.858	0.000	0.000	0.000	0.000
86	A	830	TYR	0	-0.043	-0.022	14.074	-0.433	-0.433	0.000	0.000	0.000	0.000
87	A	831	TYR	0	-0.043	-0.003	11.147	0.795	0.795	0.000	0.000	0.000	0.000
88	A	832	LEU	0	-0.007	-0.023	12.331	-1.904	-1.904	0.000	0.000	0.000	0.000
89	A	833	ASP	-1	-0.823	-0.905	11.753	26.413	26.413	0.000	0.000	0.000	0.000
90	A	834	THR	0	-0.062	-0.016	13.990	-1.993	-1.993	0.000	0.000	0.000	0.000
91	A	835	VAL	0	-0.002	-0.013	14.331	1.263	1.263	0.000	0.000	0.000	0.000
92	A	836	LEU	0	-0.013	-0.005	16.745	-1.337	-1.337	0.000	0.000	0.000	0.000
93	A	837	ARG	1	0.844	0.910	16.435	-17.825	-17.825	0.000	0.000	0.000	0.000
94	A	838	LEU	0	0.005	-0.002	20.940	-0.940	-0.940	0.000	0.000	0.000	0.000
95	A	839	GLY	0	0.030	0.009	23.481	0.436	0.436	0.000	0.000	0.000	0.000
96	A	840	ARG	1	0.869	0.929	25.802	-12.030	-12.030	0.000	0.000	0.000	0.000
97	A	841	TYR	0	-0.046	0.053	24.827	0.067	0.067	0.000	0.000	0.000	0.000
98	A	842	ASP	-1	-0.845	-0.924	30.997	9.324	9.324	0.000	0.000	0.000	0.000
99	A	843	GLN	0	-0.021	-0.019	33.851	0.070	0.070	0.000	0.000	0.000	0.000
100	A	844	GLN	0	0.054	0.029	36.160	-0.184	-0.184	0.000	0.000	0.000	0.000
101	A	845	TYR	0	-0.083	-0.038	36.156	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	846	ASN	0	-0.016	-0.008	41.118	-0.257	-0.257	0.000	0.000	0.000	0.000
103	A	847	ILE	0	0.018	0.016	42.998	0.044	0.044	0.000	0.000	0.000	0.000
104	A	848	ALA	0	0.016	-0.012	46.351	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	849	GLY	0	0.001	-0.011	49.585	0.088	0.088	0.000	0.000	0.000	0.000
106	A	850	THR	0	-0.048	0.003	51.742	-0.093	-0.093	0.000	0.000	0.000	0.000
107	A	851	ASP	-1	-0.836	-0.927	54.035	5.709	5.709	0.000	0.000	0.000	0.000
108	A	852	GLY	0	0.006	0.005	55.476	-0.097	-0.097	0.000	0.000	0.000	0.000
109	A	853	GLY	0	-0.037	0.000	54.683	0.044	0.044	0.000	0.000	0.000	0.000
110	A	854	ARG	1	0.929	0.943	49.603	-6.154	-6.154	0.000	0.000	0.000	0.000
111	A	855	VAL	0	-0.016	0.012	47.135	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	856	THR	0	0.044	0.010	45.245	0.132	0.132	0.000	0.000	0.000	0.000
113	A	857	ALA	0	-0.062	-0.039	42.816	-0.060	-0.060	0.000	0.000	0.000	0.000
114	A	858	ASP	-1	-0.819	-0.920	40.179	8.258	8.258	0.000	0.000	0.000	0.000
115	A	859	TYR	0	-0.104	-0.032	37.495	-0.061	-0.061	0.000	0.000	0.000	0.000
116	A	860	ARG	1	0.964	0.982	30.479	-9.906	-9.906	0.000	0.000	0.000	0.000
117	A	861	THR	0	-0.071	-0.048	32.402	-0.329	-0.329	0.000	0.000	0.000	0.000
118	A	862	SER	0	-0.030	-0.017	30.561	0.371	0.371	0.000	0.000	0.000	0.000
119	A	863	GLY	0	0.018	0.011	28.325	-0.318	-0.318	0.000	0.000	0.000	0.000
120	A	864	ALA	0	-0.016	-0.004	25.357	0.301	0.301	0.000	0.000	0.000	0.000
121	A	865	ALA	0	0.021	-0.008	22.831	-0.447	-0.447	0.000	0.000	0.000	0.000
122	A	866	TRP	0	-0.016	-0.003	20.998	0.395	0.395	0.000	0.000	0.000	0.000
123	A	867	SER	0	0.041	0.021	18.577	-0.604	-0.604	0.000	0.000	0.000	0.000
124	A	868	LEU	0	-0.034	-0.011	18.037	0.669	0.669	0.000	0.000	0.000	0.000
125	A	869	GLU	-1	-0.831	-0.931	15.339	18.837	18.837	0.000	0.000	0.000	0.000
126	A	870	GLY	0	0.020	0.015	16.110	0.941	0.941	0.000	0.000	0.000	0.000
127	A	871	GLY	0	-0.002	-0.004	16.470	-0.742	-0.742	0.000	0.000	0.000	0.000
128	A	872	ARG	1	0.891	0.961	15.936	-13.804	-13.804	0.000	0.000	0.000	0.000
129	A	873	ARG	1	0.857	0.946	12.904	-20.385	-20.385	0.000	0.000	0.000	0.000
130	A	874	PHE	0	-0.030	-0.023	16.362	-0.155	-0.155	0.000	0.000	0.000	0.000
131	A	875	GLU	-1	-0.811	-0.909	15.576	18.399	18.399	0.000	0.000	0.000	0.000
132	A	876	LEU	0	-0.032	-0.020	19.068	-0.768	-0.768	0.000	0.000	0.000	0.000
133	A	877	PRO	0	0.013	0.002	21.446	0.353	0.353	0.000	0.000	0.000	0.000
134	A	878	ASN	0	-0.041	-0.037	22.611	0.251	0.251	0.000	0.000	0.000	0.000
135	A	879	ASP	-1	-0.833	-0.910	17.404	15.125	15.125	0.000	0.000	0.000	0.000
136	A	880	TRP	0	0.018	-0.006	18.143	0.934	0.934	0.000	0.000	0.000	0.000
137	A	881	PHE	0	-0.060	-0.020	16.111	0.117	0.117	0.000	0.000	0.000	0.000
138	A	882	ALA	0	0.035	-0.002	19.028	-0.429	-0.429	0.000	0.000	0.000	0.000
139	A	883	GLU	-1	-0.864	-0.923	14.343	20.650	20.650	0.000	0.000	0.000	0.000
140	A	884	PRO	0	-0.007	0.011	18.975	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	885	GLN	0	0.026	0.010	17.368	0.265	0.265	0.000	0.000	0.000	0.000
142	A	886	ALA	0	-0.026	-0.022	19.805	-0.846	-0.846	0.000	0.000	0.000	0.000
143	A	887	GLU	-1	-0.885	-0.935	19.396	16.688	16.688	0.000	0.000	0.000	0.000
144	A	888	VAL	0	-0.024	-0.005	21.616	-0.854	-0.854	0.000	0.000	0.000	0.000
145	A	889	MET	0	0.011	-0.003	22.684	0.826	0.826	0.000	0.000	0.000	0.000
146	A	890	LEU	0	-0.023	-0.013	24.394	-0.750	-0.750	0.000	0.000	0.000	0.000
147	A	891	TRP	0	0.022	0.020	25.448	0.331	0.331	0.000	0.000	0.000	0.000
148	A	892	ARG	1	0.917	0.971	27.651	-10.256	-10.256	0.000	0.000	0.000	0.000
149	A	893	THR	0	0.024	0.039	29.782	0.402	0.402	0.000	0.000	0.000	0.000
150	A	894	SER	0	0.018	0.007	32.209	-0.189	-0.189	0.000	0.000	0.000	0.000
151	A	895	GLY	0	0.027	0.011	34.860	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	896	LYS	1	0.902	0.945	38.499	-8.371	-8.371	0.000	0.000	0.000	0.000
153	A	897	ARG	1	0.957	0.982	41.279	-7.177	-7.177	0.000	0.000	0.000	0.000
154	A	898	TYR	0	0.035	0.036	42.975	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	899	ARG	1	0.895	0.913	48.066	-6.069	-6.069	0.000	0.000	0.000	0.000
156	A	900	ALA	0	0.067	0.069	51.680	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	901	SER	0	-0.003	-0.026	54.512	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	902	ASN	0	-0.017	-0.009	57.404	0.013	0.013	0.000	0.000	0.000	0.000
159	A	903	GLY	0	0.096	0.053	58.026	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	904	LEU	0	0.006	0.035	51.138	0.042	0.042	0.000	0.000	0.000	0.000
161	A	905	ARG	1	0.923	0.939	50.292	-6.094	-6.094	0.000	0.000	0.000	0.000
162	A	906	VAL	0	0.043	0.039	45.405	0.009	0.009	0.000	0.000	0.000	0.000
163	A	907	LYS	1	0.903	0.929	43.854	-7.081	-7.081	0.000	0.000	0.000	0.000
164	A	908	VAL	0	-0.007	0.018	38.604	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	909	ASP	-1	-0.854	-0.952	39.956	7.683	7.683	0.000	0.000	0.000	0.000
166	A	910	ALA	0	-0.057	-0.023	36.448	0.214	0.214	0.000	0.000	0.000	0.000
167	A	911	ASN	0	-0.028	-0.012	33.860	0.195	0.195	0.000	0.000	0.000	0.000
168	A	912	THR	0	0.050	-0.008	32.577	0.309	0.309	0.000	0.000	0.000	0.000
169	A	913	ALA	0	-0.040	-0.023	30.874	-0.344	-0.344	0.000	0.000	0.000	0.000
170	A	914	THR	0	0.046	0.034	29.134	0.279	0.279	0.000	0.000	0.000	0.000
171	A	915	LEU	0	-0.042	-0.023	26.100	-0.255	-0.255	0.000	0.000	0.000	0.000
172	A	916	GLY	0	0.015	0.027	26.607	0.257	0.257	0.000	0.000	0.000	0.000
173	A	917	ARG	1	0.858	0.936	22.467	-14.082	-14.082	0.000	0.000	0.000	0.000
174	A	918	LEU	0	0.028	0.031	23.784	0.376	0.376	0.000	0.000	0.000	0.000
175	A	919	GLY	0	0.042	0.020	23.255	-0.234	-0.234	0.000	0.000	0.000	0.000
176	A	920	LEU	0	-0.025	-0.002	21.920	0.237	0.237	0.000	0.000	0.000	0.000
177	A	921	ARG	1	0.855	0.926	13.398	-20.565	-20.565	0.000	0.000	0.000	0.000
178	A	922	PHE	0	0.010	0.005	20.538	0.020	0.020	0.000	0.000	0.000	0.000
179	A	923	GLY	0	0.053	0.005	18.666	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	924	ARG	1	0.869	0.998	19.019	-13.905	-13.905	0.000	0.000	0.000	0.000
181	A	925	ARG	1	0.941	0.966	10.233	-22.766	-22.766	0.000	0.000	0.000	0.000
182	A	926	ILE	0	-0.015	-0.011	15.892	-0.879	-0.879	0.000	0.000	0.000	0.000
183	A	927	ALA	0	0.005	0.004	14.998	0.776	0.776	0.000	0.000	0.000	0.000
184	A	928	LEU	0	-0.023	-0.010	16.023	-0.965	-0.965	0.000	0.000	0.000	0.000
185	A	929	ALA	0	0.009	0.004	17.007	0.423	0.423	0.000	0.000	0.000	0.000
186	A	930	GLY	0	-0.005	-0.003	17.207	0.061	0.061	0.000	0.000	0.000	0.000
187	A	931	GLY	0	0.000	-0.010	12.973	0.214	0.214	0.000	0.000	0.000	0.000
188	A	932	ASN	0	-0.051	-0.029	12.108	1.993	1.993	0.000	0.000	0.000	0.000
189	A	933	ILE	0	0.034	0.029	9.263	-0.994	-0.994	0.000	0.000	0.000	0.000
190	A	934	VAL	0	0.018	0.032	12.727	1.199	1.199	0.000	0.000	0.000	0.000
191	A	935	GLN	0	0.004	-0.010	12.724	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	936	PRO	0	0.024	0.008	15.277	0.484	0.484	0.000	0.000	0.000	0.000
193	A	937	TYR	0	0.004	0.003	15.745	-0.415	-0.415	0.000	0.000	0.000	0.000
194	A	938	ALA	0	-0.011	-0.003	19.792	-0.106	-0.106	0.000	0.000	0.000	0.000
195	A	939	ARG	1	0.821	0.893	19.872	-14.526	-14.526	0.000	0.000	0.000	0.000
196	A	940	LEU	0	0.028	0.017	23.083	-0.446	-0.446	0.000	0.000	0.000	0.000
197	A	941	GLY	0	-0.035	-0.027	24.979	0.418	0.418	0.000	0.000	0.000	0.000
198	A	942	TRP	0	0.034	0.014	26.142	-0.369	-0.369	0.000	0.000	0.000	0.000
199	A	943	THR	0	0.016	-0.008	27.086	0.526	0.526	0.000	0.000	0.000	0.000
200	A	944	GLN	0	0.005	0.000	28.794	-0.633	-0.633	0.000	0.000	0.000	0.000
201	A	945	GLU	-1	-0.898	-0.972	30.230	10.780	10.780	0.000	0.000	0.000	0.000
202	A	946	PHE	0	-0.029	0.005	32.416	-0.345	-0.345	0.000	0.000	0.000	0.000
203	A	947	LYS	1	0.950	0.970	33.418	-9.187	-9.187	0.000	0.000	0.000	0.000
204	A	948	SER	0	-0.027	-0.003	35.234	-0.401	-0.401	0.000	0.000	0.000	0.000
205	A	966	GLY	0	-0.014	-0.016	33.385	0.106	0.106	0.000	0.000	0.000	0.000
206	A	967	ARG	1	0.898	0.950	26.974	-11.661	-11.661	0.000	0.000	0.000	0.000
207	A	968	VAL	0	-0.001	0.009	30.479	0.268	0.268	0.000	0.000	0.000	0.000
208	A	969	GLU	-1	-0.867	-0.950	25.296	12.200	12.200	0.000	0.000	0.000	0.000
209	A	970	LEU	0	-0.002	-0.002	26.882	0.135	0.135	0.000	0.000	0.000	0.000
210	A	971	GLY	0	0.067	0.029	23.907	-0.138	-0.138	0.000	0.000	0.000	0.000
211	A	972	ALA	0	-0.046	-0.010	21.960	-0.085	-0.085	0.000	0.000	0.000	0.000
212	A	973	GLY	0	0.028	0.011	18.093	0.022	0.022	0.000	0.000	0.000	0.000
213	A	974	VAL	0	-0.035	-0.021	16.511	-0.515	-0.515	0.000	0.000	0.000	0.000
214	A	975	ASP	-1	-0.844	-0.928	11.064	23.429	23.429	0.000	0.000	0.000	0.000
215	A	976	ALA	0	-0.053	-0.035	12.075	-0.605	-0.605	0.000	0.000	0.000	0.000
216	A	977	ALA	0	0.059	0.043	7.907	2.523	2.523	0.000	0.000	0.000	0.000
217	A	978	LEU	0	-0.034	-0.025	9.471	-3.001	-3.001	0.000	0.000	0.000	0.000
218	A	979	GLY	0	0.034	0.001	10.347	1.437	1.437	0.000	0.000	0.000	0.000
219	A	980	LYS	1	0.916	0.945	9.833	-22.759	-22.759	0.000	0.000	0.000	0.000
220	A	981	GLY	0	0.046	0.027	6.185	-0.711	-0.711	0.000	0.000	0.000	0.000
221	A	982	HIS	0	0.077	0.091	5.931	7.456	7.456	0.000	0.000	0.000	0.000
222	A	983	ASN	0	-0.041	-0.009	4.247	-5.124	-4.986	-0.001	-0.021	-0.117	0.000
223	A	984	LEU	0	-0.006	-0.002	7.958	-1.143	-1.143	0.000	0.000	0.000	0.000
224	A	985	TYR	0	0.005	0.002	6.517	1.579	1.579	0.000	0.000	0.000	0.000
225	A	986	ALA	0	0.003	0.009	12.893	-0.679	-0.679	0.000	0.000	0.000	0.000
226	A	987	SER	0	-0.030	-0.008	16.611	-0.082	-0.082	0.000	0.000	0.000	0.000
227	A	988	TYR	0	-0.051	-0.025	19.120	-0.290	-0.290	0.000	0.000	0.000	0.000
228	A	989	GLU	-1	-0.855	-0.939	22.686	14.042	14.042	0.000	0.000	0.000	0.000
229	A	990	TYR	0	0.006	0.016	24.693	-0.327	-0.327	0.000	0.000	0.000	0.000
230	A	991	ALA	0	0.038	0.010	28.434	0.129	0.129	0.000	0.000	0.000	0.000
231	A	992	ALA	0	0.029	0.038	30.316	-0.253	-0.253	0.000	0.000	0.000	0.000
232	A	993	GLY	0	0.016	-0.020	33.755	0.184	0.184	0.000	0.000	0.000	0.000
233	A	994	ASP	-1	-0.921	-0.945	35.545	8.366	8.366	0.000	0.000	0.000	0.000
234	A	995	ARG	1	0.867	0.925	34.927	-8.886	-8.886	0.000	0.000	0.000	0.000
235	A	996	ILE	0	0.003	0.000	31.971	-0.028	-0.028	0.000	0.000	0.000	0.000
236	A	997	ASN	0	0.005	-0.011	34.022	0.016	0.016	0.000	0.000	0.000	0.000
237	A	998	ILE	0	0.015	0.021	27.829	-0.155	-0.155	0.000	0.000	0.000	0.000
238	A	999	PRO	0	-0.007	0.005	30.319	0.249	0.249	0.000	0.000	0.000	0.000
239	A	1000	TRP	0	-0.012	-0.029	27.016	0.066	0.066	0.000	0.000	0.000	0.000
240	A	1001	SER	0	0.000	-0.006	23.829	0.126	0.126	0.000	0.000	0.000	0.000
241	A	1002	PHE	0	0.016	0.011	22.028	0.215	0.215	0.000	0.000	0.000	0.000
242	A	1003	HIS	0	0.051	0.021	16.961	0.673	0.673	0.000	0.000	0.000	0.000
243	A	1004	ALA	0	-0.001	-0.003	16.134	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	1005	GLY	0	-0.001	-0.013	12.358	-0.114	-0.114	0.000	0.000	0.000	0.000
245	A	1006	TYR	0	-0.027	-0.033	9.671	0.914	0.914	0.000	0.000	0.000	0.000
246	A	1007	ARG	1	0.792	0.847	1.606	-113.313	-123.958	25.756	-8.781	-6.329	0.094
247	A	1008	TYR	0	0.007	0.011	6.161	-0.887	-0.887	0.000	0.000	0.000	0.000
248	A	1009	SER	0	-0.035	-0.067	1.613	-19.444	-26.923	19.468	-7.716	-4.274	0.061
249	A	1010	PHE	0	-0.082	-0.022	3.611	-3.547	-3.100	0.018	-0.080	-0.385	0.003

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