FMO DATABASE

FMODB ID: 3QRLL

Calculation Name: 2V0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2V0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q61033

Base Structure: X-ray

Registration Date: 2023-06-20

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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1763245.153311
FMO2-HF: Nuclear repulsion	1687741.752947
FMO2-HF: Total energy	-75503.400364
FMO2-MP2: Total energy	-75719.983545

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:465:HIS)

Summations of interaction energy for fragment #1(A:465:HIS)

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.
-3.685	-0.615	0.895	-1.486	-2.478	0.008

Interaction energy analysis for fragmet #1(A:465:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.030

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	467	LEU	0	-0.043	-0.009	3.558	-3.215	-0.673	0.074	-1.078	-1.537	0.007
4	A	468	THR	0	-0.011	-0.015	5.460	0.471	0.471	0.000	0.000	0.000	0.000
5	A	469	THR	0	-0.017	-0.036	9.191	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	470	LEU	0	-0.038	-0.019	12.623	0.056	0.056	0.000	0.000	0.000	0.000
7	A	471	GLY	0	-0.004	0.010	15.668	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	472	VAL	0	0.013	0.014	15.950	0.015	0.015	0.000	0.000	0.000	0.000
9	A	473	GLU	-1	-1.003	-0.990	11.275	-0.279	-0.279	0.000	0.000	0.000	0.000
10	A	489	PRO	0	-0.004	-0.013	31.445	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	490	SER	0	-0.025	-0.013	30.233	0.015	0.015	0.000	0.000	0.000	0.000
12	A	491	PHE	0	0.025	0.013	24.223	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	492	PRO	0	-0.015	0.001	26.403	0.018	0.018	0.000	0.000	0.000	0.000
14	A	493	LEU	0	0.007	-0.003	27.771	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	494	HIS	0	0.059	0.027	21.846	0.021	0.021	0.000	0.000	0.000	0.000
16	A	495	GLU	-1	-0.845	-0.928	26.535	-0.188	-0.188	0.000	0.000	0.000	0.000
17	A	496	SER	0	0.007	-0.004	24.756	0.010	0.010	0.000	0.000	0.000	0.000
18	A	497	ILE	0	-0.004	0.005	26.022	0.018	0.018	0.000	0.000	0.000	0.000
19	A	498	LEU	0	-0.015	-0.006	29.202	0.018	0.018	0.000	0.000	0.000	0.000
20	A	499	LYS	1	0.869	0.930	29.551	0.134	0.134	0.000	0.000	0.000	0.000
21	A	500	VAL	0	0.013	0.003	28.861	0.013	0.013	0.000	0.000	0.000	0.000
22	A	501	VAL	0	-0.004	-0.005	31.800	0.013	0.013	0.000	0.000	0.000	0.000
23	A	502	GLU	-1	-0.896	-0.932	34.618	-0.111	-0.111	0.000	0.000	0.000	0.000
24	A	503	GLU	-1	-0.830	-0.903	31.976	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	504	GLU	-1	-0.801	-0.883	35.543	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	505	TRP	0	-0.048	-0.045	38.066	0.005	0.005	0.000	0.000	0.000	0.000
27	A	506	GLN	0	-0.040	-0.023	38.738	0.006	0.006	0.000	0.000	0.000	0.000
28	A	507	GLN	0	-0.072	-0.045	41.490	0.002	0.002	0.000	0.000	0.000	0.000
29	A	508	ILE	0	0.024	0.029	42.765	0.001	0.001	0.000	0.000	0.000	0.000
30	A	509	ASP	-1	-0.837	-0.907	44.222	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	510	ARG	1	0.789	0.897	37.757	0.063	0.063	0.000	0.000	0.000	0.000
32	A	511	GLN	0	-0.016	-0.018	42.301	0.002	0.002	0.000	0.000	0.000	0.000
33	A	512	LEU	0	0.021	0.012	38.602	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	513	PRO	0	0.003	-0.008	34.082	0.005	0.005	0.000	0.000	0.000	0.000
35	A	514	SER	0	0.011	0.012	35.423	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	515	VAL	0	0.074	0.034	31.713	0.002	0.002	0.000	0.000	0.000	0.000
37	A	516	ALA	0	-0.016	-0.007	31.454	0.004	0.004	0.000	0.000	0.000	0.000
38	A	517	CYS	0	-0.050	-0.036	31.264	0.004	0.004	0.000	0.000	0.000	0.000
39	A	518	ARG	1	0.939	0.984	26.936	0.019	0.019	0.000	0.000	0.000	0.000
40	A	519	TYR	0	-0.003	-0.020	25.010	0.001	0.001	0.000	0.000	0.000	0.000
41	A	520	PRO	0	0.033	0.028	28.412	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	521	VAL	0	0.044	0.034	31.412	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	522	SER	0	-0.008	0.006	31.097	0.006	0.006	0.000	0.000	0.000	0.000
44	A	523	SER	0	-0.008	-0.019	33.501	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	524	ILE	0	0.032	0.006	37.212	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	525	GLU	-1	-0.827	-0.896	39.773	0.004	0.004	0.000	0.000	0.000	0.000
47	A	526	ALA	0	0.024	0.016	36.525	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	527	ALA	0	0.016	-0.002	38.533	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	528	ARG	1	0.837	0.899	40.056	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	529	ILE	0	-0.022	0.003	40.772	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	530	LEU	0	-0.016	-0.001	35.941	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	531	SER	0	-0.071	-0.022	40.265	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	532	VAL	0	0.033	0.014	42.968	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	533	PRO	0	-0.015	0.003	45.458	0.003	0.003	0.000	0.000	0.000	0.000
55	A	534	LYS	1	0.898	0.931	47.563	0.006	0.006	0.000	0.000	0.000	0.000
56	A	535	VAL	0	0.008	0.009	51.948	0.000	0.000	0.000	0.000	0.000	0.000
57	A	536	ASP	-1	-0.851	-0.924	55.464	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	537	ASP	-1	-0.880	-0.948	57.192	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	538	GLU	-1	-0.918	-0.960	59.977	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	539	ILE	0	-0.045	-0.022	59.245	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	540	LEU	0	-0.003	-0.005	57.715	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	541	GLY	0	0.023	0.026	61.863	0.000	0.000	0.000	0.000	0.000	0.000
63	A	542	PHE	0	-0.074	-0.045	64.891	0.000	0.000	0.000	0.000	0.000	0.000
64	A	543	ILE	0	-0.064	-0.010	61.378	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	544	SER	0	-0.125	-0.065	64.559	0.000	0.000	0.000	0.000	0.000	0.000
66	A	556	SER	0	0.024	-0.009	66.680	0.000	0.000	0.000	0.000	0.000	0.000
67	A	557	THR	0	-0.041	-0.036	62.383	0.000	0.000	0.000	0.000	0.000	0.000
68	A	558	GLU	-1	-0.742	-0.833	61.350	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	559	SER	0	0.006	0.001	60.086	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	560	CYS	0	-0.047	-0.018	57.822	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	561	ASP	-1	-0.827	-0.909	56.647	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	562	LYS	1	0.868	0.913	56.003	0.017	0.017	0.000	0.000	0.000	0.000
73	A	563	HIS	1	0.862	0.941	52.778	0.029	0.029	0.000	0.000	0.000	0.000
74	A	564	LEU	0	-0.033	-0.023	52.015	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	565	ASP	-1	-0.879	-0.931	51.535	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	566	LEU	0	0.024	0.019	48.335	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	567	ALA	0	-0.019	-0.010	47.745	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	568	LEU	0	-0.004	0.009	46.705	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	569	CYS	0	0.012	0.010	46.403	0.000	0.000	0.000	0.000	0.000	0.000
80	A	570	ARG	1	0.877	0.925	43.493	0.034	0.034	0.000	0.000	0.000	0.000
81	A	571	SER	0	-0.031	-0.039	42.205	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	572	TYR	0	-0.056	-0.031	41.725	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	573	GLU	-1	-0.895	-0.952	40.325	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	574	ALA	0	-0.020	0.003	37.972	0.000	0.000	0.000	0.000	0.000	0.000
85	A	575	ALA	0	0.009	0.001	36.788	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	576	ALA	0	-0.012	0.001	36.793	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	577	SER	0	-0.019	-0.038	34.682	0.003	0.003	0.000	0.000	0.000	0.000
88	A	578	ALA	0	0.026	0.018	32.521	0.000	0.000	0.000	0.000	0.000	0.000
89	A	579	LEU	0	-0.012	0.001	31.828	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	580	GLN	0	-0.065	-0.045	32.078	0.002	0.002	0.000	0.000	0.000	0.000
91	A	581	ILE	0	0.030	0.017	27.165	0.006	0.006	0.000	0.000	0.000	0.000
92	A	582	ALA	0	0.015	0.021	27.506	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	583	ALA	0	-0.032	-0.016	27.940	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	584	HIS	0	-0.017	-0.020	25.532	0.004	0.004	0.000	0.000	0.000	0.000
95	A	585	THR	0	-0.008	-0.011	23.336	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	586	ALA	0	-0.019	-0.011	23.249	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	587	PHE	0	-0.040	-0.016	23.504	0.004	0.004	0.000	0.000	0.000	0.000
98	A	588	VAL	0	0.052	0.026	18.832	0.007	0.007	0.000	0.000	0.000	0.000
99	A	589	ALA	0	0.039	0.031	19.448	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	590	LYS	1	0.856	0.918	20.058	0.033	0.033	0.000	0.000	0.000	0.000
101	A	591	SER	0	-0.043	-0.021	19.044	0.012	0.012	0.000	0.000	0.000	0.000
102	A	592	LEU	0	0.066	0.037	13.715	0.018	0.018	0.000	0.000	0.000	0.000
103	A	593	GLN	0	0.028	0.020	15.781	0.004	0.004	0.000	0.000	0.000	0.000
104	A	594	ALA	0	-0.013	0.000	17.931	0.013	0.013	0.000	0.000	0.000	0.000
105	A	595	ASP	-1	-0.798	-0.879	13.453	0.123	0.123	0.000	0.000	0.000	0.000
106	A	596	ILE	0	0.009	-0.004	12.562	0.041	0.041	0.000	0.000	0.000	0.000
107	A	597	SER	0	-0.052	-0.029	13.879	0.032	0.032	0.000	0.000	0.000	0.000
108	A	598	GLN	0	0.012	0.007	14.970	0.041	0.041	0.000	0.000	0.000	0.000
109	A	599	ALA	0	0.011	-0.004	10.157	0.055	0.055	0.000	0.000	0.000	0.000
110	A	600	ALA	0	0.006	0.004	12.161	0.090	0.090	0.000	0.000	0.000	0.000
111	A	601	GLN	0	-0.028	-0.022	13.973	0.024	0.024	0.000	0.000	0.000	0.000
112	A	602	ILE	0	-0.025	0.006	12.317	0.005	0.005	0.000	0.000	0.000	0.000
113	A	603	ILE	0	-0.007	-0.008	8.929	0.046	0.046	0.000	0.000	0.000	0.000
114	A	604	ASN	0	-0.036	-0.014	12.808	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	605	SER	0	-0.112	-0.055	16.220	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	606	ASP	-1	-0.824	-0.897	16.992	0.533	0.533	0.000	0.000	0.000	0.000
117	A	607	PRO	0	-0.015	-0.011	12.414	0.058	0.058	0.000	0.000	0.000	0.000
118	A	608	SER	0	-0.031	-0.036	11.930	0.239	0.239	0.000	0.000	0.000	0.000
119	A	609	ASP	-1	-0.863	-0.913	12.776	0.839	0.839	0.000	0.000	0.000	0.000
120	A	610	ALA	0	0.017	-0.002	7.691	0.010	0.010	0.000	0.000	0.000	0.000
121	A	611	GLN	0	0.004	-0.009	7.337	0.075	0.075	0.000	0.000	0.000	0.000
122	A	612	GLN	0	-0.026	-0.008	8.903	-0.190	-0.190	0.000	0.000	0.000	0.000
123	A	613	ALA	0	0.043	0.020	8.447	-0.131	-0.131	0.000	0.000	0.000	0.000
124	A	614	LEU	0	0.006	-0.002	2.548	-0.935	-0.407	0.821	-0.408	-0.941	0.001
125	A	615	ARG	1	0.878	0.939	5.988	-0.995	-0.995	0.000	0.000	0.000	0.000
126	A	616	ILE	0	-0.057	-0.019	9.053	-0.125	-0.125	0.000	0.000	0.000	0.000
127	A	617	LEU	0	0.033	0.013	5.844	-0.085	-0.085	0.000	0.000	0.000	0.000
128	A	618	ASN	0	0.015	0.022	7.084	-0.216	-0.216	0.000	0.000	0.000	0.000
129	A	619	ARG	1	0.800	0.883	8.024	-0.150	-0.150	0.000	0.000	0.000	0.000
130	A	620	THR	0	-0.049	-0.047	9.260	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	621	TYR	0	-0.013	0.000	8.113	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	622	ASP	-1	-0.779	-0.866	10.239	0.066	0.066	0.000	0.000	0.000	0.000
133	A	623	ALA	0	0.005	0.002	13.010	0.002	0.002	0.000	0.000	0.000	0.000
134	A	624	ALA	0	-0.026	-0.019	12.910	0.002	0.002	0.000	0.000	0.000	0.000
135	A	625	SER	0	0.003	-0.003	13.965	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	626	TYR	0	0.016	0.007	15.783	0.006	0.006	0.000	0.000	0.000	0.000
137	A	627	LEU	0	-0.048	-0.031	17.572	0.004	0.004	0.000	0.000	0.000	0.000
138	A	628	CYS	0	-0.027	-0.007	17.976	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	629	ASP	-1	-0.875	-0.948	19.488	-0.120	-0.120	0.000	0.000	0.000	0.000
140	A	630	ALA	0	0.016	0.001	21.776	0.008	0.008	0.000	0.000	0.000	0.000
141	A	631	ALA	0	-0.012	-0.002	23.307	0.007	0.007	0.000	0.000	0.000	0.000
142	A	632	PHE	0	-0.025	-0.025	22.243	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	633	ASP	-1	-0.833	-0.889	26.499	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	634	GLU	-1	-0.863	-0.935	27.966	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	635	VAL	0	-0.031	-0.004	28.585	0.003	0.003	0.000	0.000	0.000	0.000
146	A	636	ARG	1	0.827	0.887	30.096	0.089	0.089	0.000	0.000	0.000	0.000
147	A	637	MET	0	0.012	0.005	32.381	0.005	0.005	0.000	0.000	0.000	0.000
148	A	638	SER	0	0.019	-0.005	32.973	0.005	0.005	0.000	0.000	0.000	0.000
149	A	639	ALA	0	-0.034	-0.013	34.909	0.003	0.003	0.000	0.000	0.000	0.000
150	A	640	CYS	0	-0.005	-0.001	36.371	0.005	0.005	0.000	0.000	0.000	0.000
151	A	641	ALA	0	0.040	0.038	38.366	0.005	0.005	0.000	0.000	0.000	0.000
152	A	642	MET	0	-0.036	-0.016	38.464	0.001	0.001	0.000	0.000	0.000	0.000
153	A	643	GLY	0	0.016	0.015	40.875	0.001	0.001	0.000	0.000	0.000	0.000
154	A	644	SER	0	0.013	-0.006	42.450	0.004	0.004	0.000	0.000	0.000	0.000
155	A	645	SER	0	0.025	0.012	44.203	0.003	0.003	0.000	0.000	0.000	0.000
156	A	646	THR	0	-0.078	-0.052	44.575	0.002	0.002	0.000	0.000	0.000	0.000
157	A	647	MET	0	0.008	0.012	46.818	0.002	0.002	0.000	0.000	0.000	0.000
158	A	648	GLY	0	0.034	0.007	48.687	0.002	0.002	0.000	0.000	0.000	0.000
159	A	649	ARG	1	0.950	0.968	47.792	0.061	0.061	0.000	0.000	0.000	0.000
160	A	650	ARG	1	0.762	0.864	47.616	0.058	0.058	0.000	0.000	0.000	0.000
161	A	651	TYR	0	0.021	-0.003	51.344	0.002	0.002	0.000	0.000	0.000	0.000
162	A	652	LEU	0	0.023	0.009	54.703	0.001	0.001	0.000	0.000	0.000	0.000
163	A	653	TRP	0	-0.038	-0.024	55.015	0.001	0.001	0.000	0.000	0.000	0.000
164	A	654	LEU	0	-0.031	-0.005	56.246	0.000	0.000	0.000	0.000	0.000	0.000
165	A	655	LYS	1	0.882	0.929	59.369	0.032	0.032	0.000	0.000	0.000	0.000
166	A	656	ASP	-1	-0.822	-0.896	61.264	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	657	CYS	0	-0.041	0.014	61.800	0.001	0.001	0.000	0.000	0.000	0.000
168	A	658	LYS	1	0.964	0.965	65.032	0.027	0.027	0.000	0.000	0.000	0.000
169	A	659	ILE	0	0.047	0.026	61.673	0.000	0.000	0.000	0.000	0.000	0.000
170	A	660	SER	0	0.022	0.003	63.167	0.001	0.001	0.000	0.000	0.000	0.000
171	A	661	PRO	0	0.072	0.014	62.143	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	662	ALA	0	0.037	0.031	59.861	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	663	SER	0	0.039	0.018	58.530	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	664	LYS	1	0.811	0.909	57.908	0.030	0.030	0.000	0.000	0.000	0.000
175	A	665	ASN	0	0.030	0.026	54.773	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	666	LYS	1	0.850	0.911	52.872	0.047	0.047	0.000	0.000	0.000	0.000
177	A	667	LEU	0	0.005	-0.004	53.039	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	668	THR	0	-0.023	-0.034	52.222	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	669	VAL	0	0.008	0.010	49.729	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	670	ALA	0	-0.019	0.016	48.408	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	671	PRO	0	0.037	0.030	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	672	PHE	0	-0.044	-0.009	42.577	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	673	LYS	1	0.905	0.936	41.329	0.074	0.074	0.000	0.000	0.000	0.000
184	A	674	GLY	0	0.080	0.056	41.501	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	675	GLY	0	-0.014	-0.002	43.097	0.002	0.002	0.000	0.000	0.000	0.000
186	A	676	THR	0	-0.034	-0.031	45.686	0.004	0.004	0.000	0.000	0.000	0.000
187	A	677	LEU	0	-0.011	0.009	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	678	PHE	0	0.054	0.016	49.649	0.001	0.001	0.000	0.000	0.000	0.000
189	A	679	GLY	0	0.013	0.020	47.715	0.001	0.001	0.000	0.000	0.000	0.000
190	A	680	GLY	0	-0.021	-0.021	48.528	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	681	GLU	-1	-0.826	-0.892	51.433	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	682	VAL	0	0.021	0.018	53.712	0.003	0.003	0.000	0.000	0.000	0.000
193	A	683	HIS	0	0.030	0.004	56.131	0.002	0.002	0.000	0.000	0.000	0.000
194	A	684	LYS	1	0.860	0.921	57.584	0.052	0.052	0.000	0.000	0.000	0.000
195	A	685	VAL	0	-0.003	0.018	59.533	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:465:HIS)