FMO DATABASE

FMODB ID: VQ3R1

Calculation Name: 4QLP-B-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: 4QLP

Chain ID: B

ChEMBL ID:
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UniProt ID: O05442

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	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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2241498.533181
FMO2-HF: Nuclear repulsion	2161688.997324
FMO2-HF: Total energy	-79809.535858
FMO2-MP2: Total energy	-80043.708057

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(B:648:SER)

Summations of interaction energy for fragment #1(B:648: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.
-0.996	1.563	-0.009	-1.393	-1.157	0.005

Interaction energy analysis for fragmet #1(B:648:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.003

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	B	650	MET	0	0.022	0.000	3.624	-0.271	2.288	-0.009	-1.393	-1.157	0.005
4	B	651	ARG	1	0.844	0.918	6.238	-0.343	-0.343	0.000	0.000	0.000	0.000
5	B	652	LEU	0	-0.038	-0.014	7.943	-0.039	-0.039	0.000	0.000	0.000	0.000
6	B	653	SER	0	-0.014	-0.015	11.224	0.071	0.071	0.000	0.000	0.000	0.000
7	B	654	ASP	-1	-0.790	-0.867	14.243	0.008	0.008	0.000	0.000	0.000	0.000
8	B	655	GLU	-1	-0.850	-0.908	17.117	-0.149	-0.149	0.000	0.000	0.000	0.000
9	B	656	ALA	0	-0.047	-0.021	20.180	0.021	0.021	0.000	0.000	0.000	0.000
10	B	657	VAL	0	-0.053	-0.034	22.412	0.015	0.015	0.000	0.000	0.000	0.000
11	B	658	ASP	-1	-0.906	-0.937	22.653	-0.041	-0.041	0.000	0.000	0.000	0.000
12	B	659	PRO	0	-0.020	-0.005	24.277	0.004	0.004	0.000	0.000	0.000	0.000
13	B	660	GLN	0	-0.044	-0.033	27.306	0.012	0.012	0.000	0.000	0.000	0.000
14	B	661	TYR	0	0.006	-0.024	27.209	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	662	GLY	0	-0.004	-0.007	29.036	0.004	0.004	0.000	0.000	0.000	0.000
16	B	663	GLU	-1	-0.916	-0.944	29.481	-0.067	-0.067	0.000	0.000	0.000	0.000
17	B	664	PRO	0	-0.067	-0.044	27.371	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	665	LEU	0	-0.016	0.002	21.971	0.005	0.005	0.000	0.000	0.000	0.000
19	B	666	SER	0	-0.059	-0.057	19.589	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	667	ARG	1	0.839	0.909	15.350	0.212	0.212	0.000	0.000	0.000	0.000
21	B	668	HIS	0	-0.035	-0.026	19.363	0.023	0.023	0.000	0.000	0.000	0.000
22	B	669	TRP	0	-0.055	-0.024	18.071	-0.036	-0.036	0.000	0.000	0.000	0.000
23	B	670	ASP	-1	-0.812	-0.896	19.976	-0.182	-0.182	0.000	0.000	0.000	0.000
24	B	671	PHE	0	-0.054	-0.026	22.207	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	672	THR	0	0.038	0.016	21.664	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	673	ASP	-1	-0.836	-0.889	24.633	-0.085	-0.085	0.000	0.000	0.000	0.000
27	B	674	ASN	0	0.073	0.033	28.321	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	675	PRO	0	-0.026	-0.011	28.540	0.007	0.007	0.000	0.000	0.000	0.000
29	B	676	ALA	0	0.039	0.013	30.521	0.008	0.008	0.000	0.000	0.000	0.000
30	B	677	ASP	-1	-0.877	-0.910	33.695	-0.054	-0.054	0.000	0.000	0.000	0.000
31	B	678	ARG	1	0.953	0.948	35.605	0.039	0.039	0.000	0.000	0.000	0.000
32	B	679	SER	0	-0.093	-0.059	37.436	0.004	0.004	0.000	0.000	0.000	0.000
33	B	680	ARG	1	0.813	0.886	28.964	0.071	0.071	0.000	0.000	0.000	0.000
34	B	681	ILE	0	-0.041	0.014	34.215	0.001	0.001	0.000	0.000	0.000	0.000
35	B	682	ASN	0	0.012	-0.019	35.040	0.002	0.002	0.000	0.000	0.000	0.000
36	B	683	PRO	0	0.002	-0.010	36.674	0.001	0.001	0.000	0.000	0.000	0.000
37	B	684	VAL	0	-0.007	-0.010	39.513	0.001	0.001	0.000	0.000	0.000	0.000
38	B	685	VAL	0	0.043	0.021	35.579	0.001	0.001	0.000	0.000	0.000	0.000
39	B	686	ALA	0	-0.026	-0.018	38.877	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	687	GLN	0	-0.069	-0.032	40.653	0.000	0.000	0.000	0.000	0.000	0.000
41	B	688	LEU	0	-0.013	0.006	39.811	0.001	0.001	0.000	0.000	0.000	0.000
42	B	689	MET	0	-0.050	-0.001	37.885	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	690	GLU	-1	-0.862	-0.945	41.978	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	691	ASP	-1	-0.863	-0.904	41.766	-0.032	-0.032	0.000	0.000	0.000	0.000
45	B	692	PRO	0	-0.009	-0.008	41.188	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	693	ASN	0	-0.059	-0.032	41.133	-0.004	-0.004	0.000	0.000	0.000	0.000
47	B	694	ALA	0	-0.016	-0.002	39.423	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	695	PRO	0	-0.008	0.007	35.872	0.001	0.001	0.000	0.000	0.000	0.000
49	B	696	PHE	0	-0.025	-0.015	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	697	GLY	0	0.049	0.021	34.265	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	698	ARG	1	0.767	0.835	36.607	0.031	0.031	0.000	0.000	0.000	0.000
52	B	699	ASP	-1	-0.725	-0.833	36.537	-0.052	-0.052	0.000	0.000	0.000	0.000
53	B	700	PRO	0	0.003	-0.010	36.289	0.004	0.004	0.000	0.000	0.000	0.000
54	B	701	GLN	0	-0.034	-0.011	38.747	0.001	0.001	0.000	0.000	0.000	0.000
55	B	702	GLY	0	0.003	0.009	41.198	0.001	0.001	0.000	0.000	0.000	0.000
56	B	703	GLN	0	-0.073	-0.042	39.538	0.000	0.000	0.000	0.000	0.000	0.000
57	B	704	PRO	0	-0.001	-0.008	39.173	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	705	TYR	0	-0.017	0.000	33.667	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	706	THR	0	0.022	0.004	34.169	0.001	0.001	0.000	0.000	0.000	0.000
60	B	707	GLN	0	0.023	0.000	28.114	0.007	0.007	0.000	0.000	0.000	0.000
61	B	708	GLU	-1	-0.952	-0.970	29.089	-0.123	-0.123	0.000	0.000	0.000	0.000
62	B	709	ARG	1	0.892	0.922	28.928	0.067	0.067	0.000	0.000	0.000	0.000
63	B	710	TYR	0	0.047	0.028	28.253	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	711	GLN	0	0.005	-0.005	24.867	0.011	0.011	0.000	0.000	0.000	0.000
65	B	712	GLU	-1	-0.849	-0.925	24.719	-0.134	-0.134	0.000	0.000	0.000	0.000
66	B	713	ARG	1	0.819	0.924	25.686	0.091	0.091	0.000	0.000	0.000	0.000
67	B	714	PHE	0	-0.004	-0.016	25.950	0.009	0.009	0.000	0.000	0.000	0.000
68	B	715	ASN	0	-0.025	-0.003	22.056	0.029	0.029	0.000	0.000	0.000	0.000
69	B	716	SER	0	0.082	0.035	19.930	-0.022	-0.022	0.000	0.000	0.000	0.000
70	B	717	VAL	0	0.011	0.006	14.166	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	718	GLY	0	-0.011	0.006	14.250	0.023	0.023	0.000	0.000	0.000	0.000
72	B	719	PRO	0	0.022	-0.006	10.834	-0.065	-0.065	0.000	0.000	0.000	0.000
73	B	720	TRP	0	-0.060	-0.035	4.847	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	721	GLY	0	0.020	0.014	9.037	-0.103	-0.103	0.000	0.000	0.000	0.000
75	B	722	GLN	0	-0.015	0.005	11.585	-0.039	-0.039	0.000	0.000	0.000	0.000
76	B	723	GLN	0	0.032	0.018	13.908	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	724	TYR	0	-0.023	-0.014	15.087	0.033	0.033	0.000	0.000	0.000	0.000
78	B	725	SER	0	0.053	0.031	19.556	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	726	ASN	0	-0.052	-0.018	22.816	0.019	0.019	0.000	0.000	0.000	0.000
80	B	727	PHE	0	0.011	0.008	23.235	0.002	0.002	0.000	0.000	0.000	0.000
81	B	728	PRO	0	0.054	0.036	25.967	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	729	PRO	0	0.043	0.012	27.170	0.007	0.007	0.000	0.000	0.000	0.000
83	B	730	ASN	0	-0.011	-0.003	28.123	0.007	0.007	0.000	0.000	0.000	0.000
84	B	731	ASN	0	0.012	-0.013	27.714	0.007	0.007	0.000	0.000	0.000	0.000
85	B	732	GLY	0	0.028	0.026	28.653	0.000	0.000	0.000	0.000	0.000	0.000
86	B	733	ALA	0	0.028	0.042	31.045	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	734	VAL	0	0.017	0.023	33.926	0.000	0.000	0.000	0.000	0.000	0.000
88	B	735	PRO	0	-0.028	-0.023	34.237	0.004	0.004	0.000	0.000	0.000	0.000
89	B	736	GLY	0	-0.022	-0.012	36.481	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	737	THR	0	0.014	0.000	38.235	0.000	0.000	0.000	0.000	0.000	0.000
91	B	738	ARG	1	0.755	0.875	31.730	-0.044	-0.044	0.000	0.000	0.000	0.000
92	B	739	ILE	0	-0.010	0.008	39.001	0.001	0.001	0.000	0.000	0.000	0.000
93	B	740	ALA	0	-0.005	-0.001	40.394	0.001	0.001	0.000	0.000	0.000	0.000
94	B	741	TYR	0	-0.057	-0.037	41.881	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	742	THR	0	0.034	0.001	43.019	0.001	0.001	0.000	0.000	0.000	0.000
96	B	743	ASN	0	-0.019	-0.002	44.810	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	744	LEU	0	0.075	0.036	44.856	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	745	GLU	-1	-0.871	-0.943	47.193	0.031	0.031	0.000	0.000	0.000	0.000
99	B	746	LYS	1	0.817	0.895	49.182	-0.025	-0.025	0.000	0.000	0.000	0.000
100	B	747	PHE	0	0.036	0.015	42.737	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	748	LEU	0	-0.017	-0.008	47.276	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	749	SER	0	-0.055	-0.025	49.349	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	750	ASP	-1	-0.826	-0.864	48.475	0.020	0.020	0.000	0.000	0.000	0.000
104	B	751	TYR	0	-0.024	-0.027	45.442	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	752	GLY	0	-0.018	0.011	48.213	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	753	PRO	0	0.012	-0.020	46.718	0.001	0.001	0.000	0.000	0.000	0.000
107	B	754	GLN	0	-0.040	-0.017	45.104	0.001	0.001	0.000	0.000	0.000	0.000
108	B	755	LEU	0	0.024	0.016	39.461	0.000	0.000	0.000	0.000	0.000	0.000
109	B	756	ASP	-1	-0.732	-0.830	39.471	0.006	0.006	0.000	0.000	0.000	0.000
110	B	757	ARG	1	0.831	0.913	29.168	-0.021	-0.021	0.000	0.000	0.000	0.000
111	B	758	ILE	0	0.027	0.027	32.914	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	759	GLY	0	0.046	0.029	30.520	0.000	0.000	0.000	0.000	0.000	0.000
113	B	760	GLY	0	-0.009	-0.010	29.363	0.003	0.003	0.000	0.000	0.000	0.000
114	B	761	ASP	-1	-0.867	-0.938	30.130	0.046	0.046	0.000	0.000	0.000	0.000
115	B	762	GLN	0	0.044	0.000	24.181	0.011	0.011	0.000	0.000	0.000	0.000
116	B	763	GLY	0	-0.016	0.006	26.707	0.006	0.006	0.000	0.000	0.000	0.000
117	B	764	LYS	1	0.879	0.916	25.961	-0.091	-0.091	0.000	0.000	0.000	0.000
118	B	765	TYR	0	0.023	0.018	29.420	0.003	0.003	0.000	0.000	0.000	0.000
119	B	766	LEU	0	-0.032	-0.006	32.630	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	767	ALA	0	0.025	0.019	35.742	0.001	0.001	0.000	0.000	0.000	0.000
121	B	768	ILE	0	0.040	0.013	38.433	0.001	0.001	0.000	0.000	0.000	0.000
122	B	769	MET	0	-0.065	-0.004	42.034	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	770	GLU	-1	-0.849	-0.926	44.404	0.009	0.009	0.000	0.000	0.000	0.000
124	B	771	HIS	0	-0.057	-0.050	47.097	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	772	GLY	0	0.019	0.014	48.336	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	773	ARG	1	0.887	0.948	47.779	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	774	PRO	0	-0.019	0.003	43.008	0.001	0.001	0.000	0.000	0.000	0.000
128	B	775	ALA	0	0.064	0.037	40.695	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	776	SER	0	0.045	0.011	41.768	0.000	0.000	0.000	0.000	0.000	0.000
130	B	777	TRP	0	-0.017	-0.033	32.339	0.003	0.003	0.000	0.000	0.000	0.000
131	B	778	GLU	-1	-0.760	-0.874	37.406	-0.021	-0.021	0.000	0.000	0.000	0.000
132	B	779	GLN	0	0.049	0.024	38.267	0.002	0.002	0.000	0.000	0.000	0.000
133	B	780	ARG	1	0.722	0.856	35.450	0.003	0.003	0.000	0.000	0.000	0.000
134	B	781	ALA	0	-0.036	-0.001	33.684	0.001	0.001	0.000	0.000	0.000	0.000
135	B	782	LEU	0	-0.017	-0.001	31.072	0.001	0.001	0.000	0.000	0.000	0.000
136	B	783	HIS	0	0.051	0.029	25.069	0.003	0.003	0.000	0.000	0.000	0.000
137	B	784	VAL	0	0.022	0.009	28.637	0.003	0.003	0.000	0.000	0.000	0.000
138	B	785	THR	0	-0.018	-0.032	24.726	0.003	0.003	0.000	0.000	0.000	0.000
139	B	786	SER	0	-0.016	-0.017	28.088	0.003	0.003	0.000	0.000	0.000	0.000
140	B	787	LEU	0	-0.028	-0.008	30.353	0.005	0.005	0.000	0.000	0.000	0.000
141	B	788	ARG	1	0.784	0.880	28.348	0.070	0.070	0.000	0.000	0.000	0.000
142	B	789	ASP	-1	-0.841	-0.896	29.085	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	790	PRO	0	-0.065	-0.018	31.117	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	791	TYR	0	-0.027	-0.044	34.260	0.001	0.001	0.000	0.000	0.000	0.000
145	B	792	HIS	0	-0.036	-0.014	33.648	0.002	0.002	0.000	0.000	0.000	0.000
146	B	793	ALA	0	0.017	0.003	38.462	0.000	0.000	0.000	0.000	0.000	0.000
147	B	794	TYR	0	-0.032	-0.032	35.719	0.002	0.002	0.000	0.000	0.000	0.000
148	B	795	THR	0	-0.064	-0.044	41.900	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	796	ILE	0	-0.047	-0.016	41.284	0.002	0.002	0.000	0.000	0.000	0.000
150	B	797	ASP	-1	-0.835	-0.916	43.696	0.027	0.027	0.000	0.000	0.000	0.000
151	B	798	TRP	0	-0.049	-0.031	42.193	0.001	0.001	0.000	0.000	0.000	0.000
152	B	799	LEU	0	0.014	0.006	41.036	0.001	0.001	0.000	0.000	0.000	0.000
153	B	800	PRO	0	-0.043	-0.017	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	801	GLU	-1	-0.889	-0.950	42.834	0.053	0.053	0.000	0.000	0.000	0.000
155	B	802	GLY	0	-0.008	-0.008	42.123	0.003	0.003	0.000	0.000	0.000	0.000
156	B	803	TRP	0	-0.051	-0.020	36.243	0.003	0.003	0.000	0.000	0.000	0.000
157	B	804	PHE	0	-0.019	-0.014	35.805	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	805	ILE	0	-0.022	-0.007	38.460	0.003	0.003	0.000	0.000	0.000	0.000
159	B	806	GLU	-1	-0.762	-0.856	34.504	0.047	0.047	0.000	0.000	0.000	0.000
160	B	807	VAL	0	0.021	0.007	37.879	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	808	SER	0	-0.001	-0.012	35.940	0.003	0.003	0.000	0.000	0.000	0.000
162	B	809	GLU	-1	-0.901	-0.945	38.652	0.006	0.006	0.000	0.000	0.000	0.000
163	B	810	VAL	0	-0.042	-0.004	34.521	0.002	0.002	0.000	0.000	0.000	0.000
164	B	811	ALA	0	0.016	-0.003	33.923	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	812	PRO	0	0.021	0.006	35.091	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	813	GLY	0	0.016	-0.007	31.823	0.002	0.002	0.000	0.000	0.000	0.000
167	B	814	CYS	0	-0.063	-0.027	28.719	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	815	GLY	0	0.011	0.006	31.111	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	816	GLN	0	0.010	0.010	34.442	0.003	0.003	0.000	0.000	0.000	0.000
170	B	817	PRO	0	0.011	0.004	36.340	0.001	0.001	0.000	0.000	0.000	0.000
171	B	818	GLY	0	-0.006	0.010	37.540	0.002	0.002	0.000	0.000	0.000	0.000
172	B	819	GLY	0	0.020	0.000	38.082	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	820	SER	0	-0.044	-0.034	38.436	0.002	0.002	0.000	0.000	0.000	0.000
174	B	821	ILE	0	0.052	0.036	39.712	0.001	0.001	0.000	0.000	0.000	0.000
175	B	822	GLN	0	-0.038	-0.014	32.807	0.000	0.000	0.000	0.000	0.000	0.000
176	B	823	VAL	0	0.022	-0.001	36.929	0.002	0.002	0.000	0.000	0.000	0.000
177	B	824	ARG	1	0.787	0.848	29.495	-0.052	-0.052	0.000	0.000	0.000	0.000
178	B	825	ILE	0	0.016	0.009	34.382	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	826	PHE	0	-0.007	-0.001	31.092	0.006	0.006	0.000	0.000	0.000	0.000
180	B	827	ASP	-1	-0.724	-0.849	33.722	0.087	0.087	0.000	0.000	0.000	0.000
181	B	828	HIS	0	0.034	0.008	36.202	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	829	GLN	0	-0.141	-0.069	33.108	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	830	ASN	0	-0.043	-0.021	31.671	0.001	0.001	0.000	0.000	0.000	0.000
184	B	831	GLU	-1	-0.890	-0.932	29.892	0.118	0.118	0.000	0.000	0.000	0.000
185	B	832	MET	0	-0.027	0.003	28.104	-0.009	-0.009	0.000	0.000	0.000	0.000
186	B	833	ARG	1	0.803	0.878	29.407	-0.087	-0.087	0.000	0.000	0.000	0.000
187	B	834	LYS	1	0.779	0.897	26.566	-0.089	-0.089	0.000	0.000	0.000	0.000
188	B	835	VAL	0	0.077	0.031	30.164	0.000	0.000	0.000	0.000	0.000	0.000
189	B	836	GLU	-1	-0.727	-0.834	30.140	0.077	0.077	0.000	0.000	0.000	0.000
190	B	837	GLU	-1	-0.857	-0.912	31.140	0.093	0.093	0.000	0.000	0.000	0.000
191	B	838	LEU	0	0.028	0.005	33.065	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	839	ILE	0	0.002	0.006	35.103	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	840	ARG	1	0.784	0.873	29.757	-0.082	-0.082	0.000	0.000	0.000	0.000
194	B	841	ARG	1	0.820	0.897	33.508	-0.079	-0.079	0.000	0.000	0.000	0.000
195	B	842	GLY	0	0.039	0.026	38.782	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	843	VAL	0	-0.048	-0.004	38.947	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	844	LEU	0	-0.015	-0.009	36.674	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	845	ARG	1	0.918	0.976	40.607	-0.024	-0.024	0.000	0.000	0.000	0.000
199	B	846	GLN	0	0.054	0.014	37.861	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:648:SER)