FMO DATABASE

FMODB ID: MV74Z

Calculation Name: 3HV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HV1

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M4P7

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	264
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3502072.32935
FMO2-HF: Nuclear repulsion	3398605.999072
FMO2-HF: Total energy	-103466.330278
FMO2-MP2: Total energy	-103771.982218

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:27:ARG)

Summations of interaction energy for fragment #1(A:27:ARG)

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.
-214.614	-203.619	25.696	-17.604	-19.087	-0.189

Interaction energy analysis for fragmet #1(A:27:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.890

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	29	HIS	0	0.059	0.025	3.304	-6.505	-4.303	0.036	-1.105	-1.133	0.000
4	A	30	PHE	0	0.015	0.004	5.981	0.864	0.864	0.000	0.000	0.000	0.000
5	A	31	ALA	0	-0.032	-0.010	2.574	1.437	2.037	0.547	-0.263	-0.885	0.000
6	A	32	THR	0	0.067	0.027	4.619	-0.961	-0.824	-0.001	-0.013	-0.123	0.000
7	A	33	GLN	0	-0.015	-0.002	6.745	2.115	2.115	0.000	0.000	0.000	0.000
8	A	34	LYS	1	0.849	0.919	7.809	33.189	33.189	0.000	0.000	0.000	0.000
9	A	35	ASP	-1	-0.778	-0.862	8.378	-28.684	-28.684	0.000	0.000	0.000	0.000
10	A	36	GLN	0	0.036	0.012	2.770	2.545	4.075	0.631	-0.672	-1.489	0.005
11	A	37	TRP	0	0.050	0.038	7.054	-3.421	-3.421	0.000	0.000	0.000	0.000
12	A	38	GLN	0	-0.008	-0.014	8.879	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	39	THR	0	-0.064	-0.022	2.893	2.965	3.713	0.111	-0.188	-0.670	0.001
14	A	40	TYR	0	0.014	-0.010	2.925	-3.373	-2.179	0.131	-0.344	-0.982	0.002
15	A	41	THR	0	0.000	-0.009	5.410	2.536	2.536	0.000	0.000	0.000	0.000
16	A	42	LYS	1	0.884	0.955	7.623	28.012	28.012	0.000	0.000	0.000	0.000
17	A	43	GLU	-1	-0.886	-0.955	1.682	-122.654	-124.607	19.508	-9.406	-8.150	-0.119
18	A	44	LYS	1	0.928	0.977	5.694	24.038	24.038	0.000	0.000	0.000	0.000
19	A	45	LYS	1	0.877	0.938	4.432	36.491	36.577	-0.001	-0.004	-0.081	0.000
20	A	46	ILE	0	-0.020	-0.010	3.554	-9.592	-9.225	0.001	-0.099	-0.269	-0.001
21	A	47	LYS	1	0.869	0.948	4.039	43.589	43.725	-0.001	-0.009	-0.125	0.000
22	A	48	ILE	0	-0.043	-0.012	5.873	-0.330	-0.330	0.000	0.000	0.000	0.000
23	A	49	GLY	0	0.040	0.021	9.179	1.201	1.201	0.000	0.000	0.000	0.000
24	A	50	PHE	0	-0.070	-0.043	11.354	0.906	0.906	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.758	-0.857	15.136	-14.834	-14.834	0.000	0.000	0.000	0.000
26	A	52	ALA	0	0.019	-0.003	18.456	0.228	0.228	0.000	0.000	0.000	0.000
27	A	53	THR	0	-0.048	-0.047	19.833	0.718	0.718	0.000	0.000	0.000	0.000
28	A	54	PHE	0	-0.008	0.021	20.908	0.712	0.712	0.000	0.000	0.000	0.000
29	A	55	VAL	0	-0.007	0.007	22.857	-0.271	-0.271	0.000	0.000	0.000	0.000
30	A	56	PRO	0	-0.036	-0.023	25.413	0.197	0.197	0.000	0.000	0.000	0.000
31	A	57	MET	0	-0.030	-0.005	20.940	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	58	GLY	0	-0.011	-0.027	18.895	-0.644	-0.644	0.000	0.000	0.000	0.000
33	A	59	TYR	0	-0.059	-0.046	19.932	0.106	0.106	0.000	0.000	0.000	0.000
34	A	60	GLU	-1	-0.872	-0.946	20.836	-15.158	-15.158	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.808	-0.888	22.110	-10.626	-10.626	0.000	0.000	0.000	0.000
36	A	62	LYS	1	0.898	0.945	25.244	10.746	10.746	0.000	0.000	0.000	0.000
37	A	63	ASP	-1	-0.896	-0.934	25.200	-12.307	-12.307	0.000	0.000	0.000	0.000
38	A	64	GLY	0	0.011	0.018	23.151	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	65	SER	0	-0.109	-0.066	20.844	-0.902	-0.902	0.000	0.000	0.000	0.000
40	A	66	TYR	0	-0.028	-0.019	14.956	-0.423	-0.423	0.000	0.000	0.000	0.000
41	A	67	ILE	0	-0.009	-0.010	18.950	-0.255	-0.255	0.000	0.000	0.000	0.000
42	A	68	GLY	0	0.093	0.027	20.796	0.042	0.042	0.000	0.000	0.000	0.000
43	A	69	PHE	0	0.001	0.005	20.816	-0.414	-0.414	0.000	0.000	0.000	0.000
44	A	70	ASP	-1	-0.730	-0.868	17.127	-16.116	-16.116	0.000	0.000	0.000	0.000
45	A	71	ILE	0	-0.009	0.008	16.028	-0.968	-0.968	0.000	0.000	0.000	0.000
46	A	72	ASP	-1	-0.798	-0.871	16.613	-14.433	-14.433	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.025	-0.005	18.308	-0.441	-0.441	0.000	0.000	0.000	0.000
48	A	74	ALA	0	0.024	0.004	12.856	-0.364	-0.364	0.000	0.000	0.000	0.000
49	A	75	ASN	0	0.018	0.014	13.779	-2.292	-2.292	0.000	0.000	0.000	0.000
50	A	76	ALA	0	-0.026	-0.009	14.971	-0.173	-0.173	0.000	0.000	0.000	0.000
51	A	77	VAL	0	-0.016	-0.013	13.484	0.193	0.193	0.000	0.000	0.000	0.000
52	A	78	PHE	0	-0.002	-0.013	10.144	-0.691	-0.691	0.000	0.000	0.000	0.000
53	A	79	LYS	1	1.002	1.011	12.658	14.710	14.710	0.000	0.000	0.000	0.000
54	A	80	LEU	0	-0.064	-0.025	15.419	0.578	0.578	0.000	0.000	0.000	0.000
55	A	81	TYR	0	-0.079	-0.065	12.531	0.844	0.844	0.000	0.000	0.000	0.000
56	A	82	GLY	0	-0.051	-0.010	12.984	-0.791	-0.791	0.000	0.000	0.000	0.000
57	A	83	ILE	0	-0.110	-0.050	7.467	-1.113	-1.113	0.000	0.000	0.000	0.000
58	A	84	ASP	-1	-0.879	-0.933	9.429	-22.924	-22.924	0.000	0.000	0.000	0.000
59	A	85	VAL	0	-0.025	-0.033	8.030	-4.118	-4.118	0.000	0.000	0.000	0.000
60	A	86	GLU	-1	-0.847	-0.905	6.521	-31.867	-31.867	0.000	0.000	0.000	0.000
61	A	87	TRP	0	-0.011	-0.030	8.429	-2.064	-2.064	0.000	0.000	0.000	0.000
62	A	88	GLN	0	-0.016	-0.007	9.579	-2.079	-2.079	0.000	0.000	0.000	0.000
63	A	89	ALA	0	0.073	0.052	11.631	0.303	0.303	0.000	0.000	0.000	0.000
64	A	90	ILE	0	-0.063	-0.029	11.697	-1.312	-1.312	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.838	-0.915	14.860	-14.705	-14.705	0.000	0.000	0.000	0.000
66	A	92	TRP	0	0.063	0.017	14.911	-1.548	-1.548	0.000	0.000	0.000	0.000
67	A	93	ASP	-1	-0.877	-0.936	18.039	-13.959	-13.959	0.000	0.000	0.000	0.000
68	A	94	MET	0	-0.051	-0.033	14.624	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	95	LYS	1	0.817	0.920	13.456	14.901	14.901	0.000	0.000	0.000	0.000
70	A	96	GLU	-1	-0.724	-0.855	12.530	-19.046	-19.046	0.000	0.000	0.000	0.000
71	A	97	THR	0	-0.046	-0.033	13.039	-0.980	-0.980	0.000	0.000	0.000	0.000
72	A	98	GLU	-1	-0.769	-0.866	10.134	-27.299	-27.299	0.000	0.000	0.000	0.000
73	A	99	LEU	0	-0.042	-0.008	7.821	-3.507	-3.507	0.000	0.000	0.000	0.000
74	A	100	LYS	1	0.845	0.916	8.357	16.365	16.365	0.000	0.000	0.000	0.000
75	A	101	ASN	0	-0.049	-0.018	9.226	0.332	0.332	0.000	0.000	0.000	0.000
76	A	102	GLY	0	-0.034	-0.015	5.120	-1.331	-1.331	0.000	0.000	0.000	0.000
77	A	103	THR	0	-0.090	-0.062	4.281	-9.462	-9.314	-0.001	-0.022	-0.125	0.000
78	A	104	ILE	0	-0.033	-0.009	5.755	-0.105	-0.105	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.776	-0.879	2.047	-110.704	-105.166	4.736	-5.411	-4.862	-0.077
80	A	106	LEU	0	-0.054	-0.031	4.998	4.567	4.599	-0.001	-0.006	-0.025	0.000
81	A	107	ILE	0	-0.004	0.019	8.789	-0.362	-0.362	0.000	0.000	0.000	0.000
82	A	108	TRP	0	-0.046	-0.041	12.162	0.269	0.269	0.000	0.000	0.000	0.000
83	A	109	ASN	0	0.018	0.005	14.520	0.109	0.109	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.043	0.030	17.706	0.436	0.436	0.000	0.000	0.000	0.000
85	A	111	TYR	0	-0.087	-0.053	15.882	0.116	0.116	0.000	0.000	0.000	0.000
86	A	112	SER	0	0.069	0.011	19.064	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	113	VAL	0	-0.049	-0.015	20.864	-0.370	-0.370	0.000	0.000	0.000	0.000
88	A	114	THR	0	0.049	0.009	21.848	0.414	0.414	0.000	0.000	0.000	0.000
89	A	115	ASP	-1	-0.846	-0.917	22.356	-12.301	-12.301	0.000	0.000	0.000	0.000
90	A	116	GLU	-1	-0.811	-0.901	21.553	-13.609	-13.609	0.000	0.000	0.000	0.000
91	A	117	ARG	1	0.865	0.944	18.377	13.528	13.528	0.000	0.000	0.000	0.000
92	A	118	LYS	1	0.853	0.912	18.098	11.492	11.492	0.000	0.000	0.000	0.000
93	A	119	GLN	0	-0.017	0.001	19.649	-0.473	-0.473	0.000	0.000	0.000	0.000
94	A	120	SER	0	-0.057	-0.026	15.692	-0.352	-0.352	0.000	0.000	0.000	0.000
95	A	121	ALA	0	-0.009	0.004	13.985	-1.568	-1.568	0.000	0.000	0.000	0.000
96	A	122	ASP	-1	-0.863	-0.907	14.151	-16.434	-16.434	0.000	0.000	0.000	0.000
97	A	123	PHE	0	0.041	0.008	14.758	-1.081	-1.081	0.000	0.000	0.000	0.000
98	A	124	THR	0	-0.059	-0.023	15.208	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	125	GLU	-1	-0.850	-0.922	17.720	-12.262	-12.262	0.000	0.000	0.000	0.000
100	A	126	PRO	0	-0.003	0.012	20.455	-0.631	-0.631	0.000	0.000	0.000	0.000
101	A	127	TYR	0	-0.027	-0.040	18.291	0.394	0.394	0.000	0.000	0.000	0.000
102	A	128	MET	0	-0.021	0.003	22.860	0.212	0.212	0.000	0.000	0.000	0.000
103	A	129	VAL	0	-0.009	-0.007	25.409	-0.283	-0.283	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.033	-0.025	27.171	0.262	0.262	0.000	0.000	0.000	0.000
105	A	131	GLU	-1	-0.819	-0.913	28.908	-9.255	-9.255	0.000	0.000	0.000	0.000
106	A	132	GLN	0	-0.017	-0.011	32.414	0.193	0.193	0.000	0.000	0.000	0.000
107	A	133	VAL	0	0.007	0.000	35.162	0.122	0.122	0.000	0.000	0.000	0.000
108	A	134	LEU	0	-0.011	-0.003	37.591	0.054	0.054	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.005	-0.003	38.601	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	136	THR	0	0.018	-0.008	41.631	0.091	0.091	0.000	0.000	0.000	0.000
111	A	137	LYS	1	0.925	0.968	44.826	6.360	6.360	0.000	0.000	0.000	0.000
112	A	138	LYS	1	0.899	0.963	43.562	7.331	7.331	0.000	0.000	0.000	0.000
113	A	139	SER	0	-0.032	-0.024	48.316	0.072	0.072	0.000	0.000	0.000	0.000
114	A	140	SER	0	-0.039	-0.033	49.161	0.134	0.134	0.000	0.000	0.000	0.000
115	A	141	GLY	0	-0.005	-0.002	51.757	0.106	0.106	0.000	0.000	0.000	0.000
116	A	142	ILE	0	-0.047	-0.016	47.942	0.037	0.037	0.000	0.000	0.000	0.000
117	A	143	ASP	-1	-0.869	-0.916	47.749	-6.532	-6.532	0.000	0.000	0.000	0.000
118	A	144	SER	0	-0.007	-0.028	46.347	-0.117	-0.117	0.000	0.000	0.000	0.000
119	A	145	VAL	0	0.022	0.002	43.131	0.086	0.086	0.000	0.000	0.000	0.000
120	A	146	ALA	0	0.012	0.003	46.222	0.072	0.072	0.000	0.000	0.000	0.000
121	A	147	GLY	0	0.012	0.013	49.729	0.136	0.136	0.000	0.000	0.000	0.000
122	A	148	MET	0	-0.016	-0.010	46.795	0.061	0.061	0.000	0.000	0.000	0.000
123	A	149	ALA	0	-0.015	-0.001	50.220	0.035	0.035	0.000	0.000	0.000	0.000
124	A	150	GLY	0	-0.026	-0.014	53.374	0.088	0.088	0.000	0.000	0.000	0.000
125	A	151	LYS	1	0.819	0.920	51.119	6.032	6.032	0.000	0.000	0.000	0.000
126	A	152	THR	0	-0.002	-0.028	50.761	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	153	LEU	0	0.004	0.008	43.624	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	154	GLY	0	0.012	0.011	44.469	0.070	0.070	0.000	0.000	0.000	0.000
129	A	155	ALA	0	0.027	0.005	40.026	-0.097	-0.097	0.000	0.000	0.000	0.000
130	A	156	GLN	0	0.012	0.008	34.344	0.072	0.072	0.000	0.000	0.000	0.000
131	A	157	ALA	0	0.003	-0.002	38.320	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.036	-0.005	36.722	-0.187	-0.187	0.000	0.000	0.000	0.000
133	A	159	SER	0	-0.003	-0.014	34.031	-0.274	-0.274	0.000	0.000	0.000	0.000
134	A	160	SER	0	0.047	-0.007	32.004	0.218	0.218	0.000	0.000	0.000	0.000
135	A	161	GLY	0	0.036	0.024	34.034	0.142	0.142	0.000	0.000	0.000	0.000
136	A	162	TYR	0	-0.043	-0.020	37.109	0.360	0.360	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.861	-0.938	36.423	-8.187	-8.187	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.007	0.009	36.640	0.178	0.178	0.000	0.000	0.000	0.000
139	A	165	PHE	0	-0.022	-0.002	38.587	0.237	0.237	0.000	0.000	0.000	0.000
140	A	166	ASN	0	-0.065	-0.042	41.629	0.444	0.444	0.000	0.000	0.000	0.000
141	A	167	ALA	0	0.012	0.014	39.639	0.183	0.183	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.032	-0.021	41.187	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	169	PRO	0	0.003	0.009	42.983	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	170	LYS	1	0.974	0.967	46.171	6.378	6.378	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.045	0.006	41.923	0.102	0.102	0.000	0.000	0.000	0.000
146	A	172	LEU	0	0.033	0.005	43.065	0.027	0.027	0.000	0.000	0.000	0.000
147	A	173	LYS	1	0.840	0.943	46.069	6.970	6.970	0.000	0.000	0.000	0.000
148	A	174	ASP	-1	-0.871	-0.957	47.813	-6.249	-6.249	0.000	0.000	0.000	0.000
149	A	175	VAL	0	-0.043	-0.020	49.694	0.162	0.162	0.000	0.000	0.000	0.000
150	A	176	VAL	0	0.027	0.037	47.841	0.092	0.092	0.000	0.000	0.000	0.000
151	A	177	ALA	0	0.017	-0.001	51.170	0.096	0.096	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.053	-0.032	52.328	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	179	GLN	0	0.004	0.022	51.122	0.043	0.043	0.000	0.000	0.000	0.000
154	A	180	LYS	1	0.768	0.864	48.504	6.129	6.129	0.000	0.000	0.000	0.000
155	A	181	VAL	0	0.058	0.029	43.238	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	182	VAL	0	-0.025	-0.009	46.506	0.035	0.035	0.000	0.000	0.000	0.000
157	A	183	GLN	0	0.013	0.003	41.849	-0.313	-0.313	0.000	0.000	0.000	0.000
158	A	184	TYR	0	-0.029	-0.042	41.243	0.099	0.099	0.000	0.000	0.000	0.000
159	A	185	SER	0	0.007	-0.003	39.411	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	186	THR	0	-0.025	-0.033	36.696	-0.255	-0.255	0.000	0.000	0.000	0.000
161	A	187	PHE	0	0.115	0.047	35.936	0.210	0.210	0.000	0.000	0.000	0.000
162	A	188	THR	0	0.024	0.015	37.793	0.241	0.241	0.000	0.000	0.000	0.000
163	A	189	GLN	0	0.032	0.026	39.659	0.038	0.038	0.000	0.000	0.000	0.000
164	A	190	ALA	0	0.045	0.030	40.863	0.183	0.183	0.000	0.000	0.000	0.000
165	A	191	LEU	0	0.022	0.022	39.545	0.154	0.154	0.000	0.000	0.000	0.000
166	A	192	ILE	0	0.007	0.004	42.622	0.174	0.174	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.751	-0.806	45.478	-6.457	-6.457	0.000	0.000	0.000	0.000
168	A	194	LEU	0	0.002	0.021	43.362	0.145	0.145	0.000	0.000	0.000	0.000
169	A	195	ASN	0	0.016	0.010	43.689	0.132	0.132	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.056	-0.035	47.522	0.163	0.163	0.000	0.000	0.000	0.000
171	A	197	GLY	0	-0.037	-0.014	49.876	0.143	0.143	0.000	0.000	0.000	0.000
172	A	198	ARG	1	0.770	0.861	49.342	6.456	6.456	0.000	0.000	0.000	0.000
173	A	199	ILE	0	-0.034	-0.009	44.987	0.028	0.028	0.000	0.000	0.000	0.000
174	A	200	ASP	-1	-0.778	-0.860	49.289	-6.123	-6.123	0.000	0.000	0.000	0.000
175	A	201	GLY	0	0.031	-0.002	45.733	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	202	LEU	0	-0.070	-0.020	39.958	0.058	0.058	0.000	0.000	0.000	0.000
177	A	203	LEU	0	-0.006	0.005	38.786	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	204	ILE	0	-0.029	-0.022	34.191	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.728	-0.830	30.726	-9.943	-9.943	0.000	0.000	0.000	0.000
180	A	206	ARG	1	0.823	0.887	31.259	9.722	9.722	0.000	0.000	0.000	0.000
181	A	207	VAL	0	0.025	0.011	26.426	0.040	0.040	0.000	0.000	0.000	0.000
182	A	208	TYR	0	-0.013	-0.021	27.214	0.063	0.063	0.000	0.000	0.000	0.000
183	A	209	ALA	0	-0.026	-0.010	31.889	0.169	0.169	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.039	-0.032	31.839	0.185	0.185	0.000	0.000	0.000	0.000
185	A	211	TYR	0	0.049	0.039	27.569	0.218	0.218	0.000	0.000	0.000	0.000
186	A	212	TYR	0	-0.033	-0.023	31.356	0.007	0.007	0.000	0.000	0.000	0.000
187	A	213	LEU	0	-0.001	0.012	34.193	0.200	0.200	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.837	-0.925	32.082	-8.956	-8.956	0.000	0.000	0.000	0.000
189	A	215	LYS	1	0.839	0.924	29.203	10.654	10.654	0.000	0.000	0.000	0.000
190	A	216	SER	0	-0.077	-0.049	33.584	0.124	0.124	0.000	0.000	0.000	0.000
191	A	217	GLY	0	-0.036	-0.007	36.590	0.238	0.238	0.000	0.000	0.000	0.000
192	A	218	VAL	0	-0.010	-0.007	38.234	0.211	0.211	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.023	0.019	35.250	0.169	0.169	0.000	0.000	0.000	0.000
194	A	220	ASP	-1	-0.901	-0.951	39.077	-7.351	-7.351	0.000	0.000	0.000	0.000
195	A	221	GLN	0	-0.027	-0.017	41.897	0.162	0.162	0.000	0.000	0.000	0.000
196	A	222	TYR	0	-0.074	-0.065	41.393	0.180	0.180	0.000	0.000	0.000	0.000
197	A	223	ASN	0	-0.053	-0.020	42.795	-0.084	-0.084	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.053	0.014	36.497	0.022	0.022	0.000	0.000	0.000	0.000
199	A	225	MET	0	-0.040	-0.006	39.490	0.020	0.020	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.042	0.015	36.629	0.020	0.020	0.000	0.000	0.000	0.000
201	A	227	ALA	0	-0.018	-0.006	38.234	0.214	0.214	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.000	-0.002	39.225	0.219	0.219	0.000	0.000	0.000	0.000
203	A	229	TYR	0	-0.046	-0.028	37.312	0.068	0.068	0.000	0.000	0.000	0.000
204	A	230	GLU	-1	-0.937	-0.962	33.069	-9.263	-9.263	0.000	0.000	0.000	0.000
205	A	231	GLY	0	-0.011	-0.006	31.717	0.018	0.018	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.844	-0.901	25.308	-12.172	-12.172	0.000	0.000	0.000	0.000
207	A	233	SER	0	-0.052	-0.056	25.571	0.269	0.269	0.000	0.000	0.000	0.000
208	A	234	PHE	0	-0.010	0.010	20.945	-0.329	-0.329	0.000	0.000	0.000	0.000
209	A	235	ALA	0	-0.008	-0.020	19.211	0.250	0.250	0.000	0.000	0.000	0.000
210	A	236	VAL	0	-0.001	0.011	12.707	-0.284	-0.284	0.000	0.000	0.000	0.000
211	A	237	GLY	0	0.022	0.021	13.786	0.542	0.542	0.000	0.000	0.000	0.000
212	A	238	ALA	0	0.025	-0.003	10.077	-2.079	-2.079	0.000	0.000	0.000	0.000
213	A	239	ARG	1	0.884	0.922	3.392	51.842	52.072	0.000	-0.062	-0.168	0.000
214	A	240	LYS	1	0.870	0.921	10.473	17.184	17.184	0.000	0.000	0.000	0.000
215	A	241	VAL	0	-0.014	0.004	9.499	1.688	1.688	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.781	-0.865	7.309	-37.532	-37.532	0.000	0.000	0.000	0.000
217	A	243	LYS	1	0.789	0.862	10.844	19.840	19.840	0.000	0.000	0.000	0.000
218	A	244	THR	0	-0.080	-0.070	12.850	1.874	1.874	0.000	0.000	0.000	0.000
219	A	245	LEU	0	0.035	0.019	7.749	1.249	1.249	0.000	0.000	0.000	0.000
220	A	246	ILE	0	0.030	0.021	11.598	1.038	1.038	0.000	0.000	0.000	0.000
221	A	247	LYS	1	0.915	0.956	14.390	17.645	17.645	0.000	0.000	0.000	0.000
222	A	248	LYS	1	0.885	0.949	13.153	19.177	19.177	0.000	0.000	0.000	0.000
223	A	249	ILE	0	0.069	0.053	11.326	0.663	0.663	0.000	0.000	0.000	0.000
224	A	250	ASN	0	0.026	0.022	15.177	0.776	0.776	0.000	0.000	0.000	0.000
225	A	251	GLN	0	0.031	0.010	18.256	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	252	GLY	0	0.035	0.042	17.216	0.647	0.647	0.000	0.000	0.000	0.000
227	A	253	PHE	0	0.039	0.004	17.370	0.658	0.658	0.000	0.000	0.000	0.000
228	A	254	GLU	-1	-0.794	-0.874	20.534	-11.684	-11.684	0.000	0.000	0.000	0.000
229	A	255	THR	0	-0.062	-0.045	20.925	0.714	0.714	0.000	0.000	0.000	0.000
230	A	256	LEU	0	-0.013	-0.012	18.675	0.520	0.520	0.000	0.000	0.000	0.000
231	A	257	TYR	0	-0.053	-0.038	22.946	0.552	0.552	0.000	0.000	0.000	0.000
232	A	258	LYS	1	0.807	0.886	25.970	11.969	11.969	0.000	0.000	0.000	0.000
233	A	259	ASN	0	-0.027	-0.007	23.029	0.378	0.378	0.000	0.000	0.000	0.000
234	A	260	GLY	0	0.046	0.038	27.147	0.257	0.257	0.000	0.000	0.000	0.000
235	A	261	GLU	-1	-0.819	-0.904	23.144	-12.122	-12.122	0.000	0.000	0.000	0.000
236	A	262	PHE	0	-0.016	-0.005	21.924	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	263	GLN	0	0.037	0.002	24.670	-0.279	-0.279	0.000	0.000	0.000	0.000
238	A	264	LYS	1	0.810	0.893	26.152	11.783	11.783	0.000	0.000	0.000	0.000
239	A	265	ILE	0	-0.013	-0.001	21.087	0.158	0.158	0.000	0.000	0.000	0.000
240	A	266	SER	0	0.000	-0.035	25.320	0.020	0.020	0.000	0.000	0.000	0.000
241	A	267	ASN	0	-0.033	-0.010	27.403	0.332	0.332	0.000	0.000	0.000	0.000
242	A	268	LYS	1	0.818	0.891	23.447	13.032	13.032	0.000	0.000	0.000	0.000
243	A	269	TRP	0	-0.053	-0.028	23.155	0.095	0.095	0.000	0.000	0.000	0.000
244	A	270	PHE	0	-0.024	-0.029	25.651	0.056	0.056	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.071	0.048	30.660	0.270	0.270	0.000	0.000	0.000	0.000
246	A	272	GLU	-1	-0.827	-0.895	31.995	-9.122	-9.122	0.000	0.000	0.000	0.000
247	A	273	ASP	-1	-0.806	-0.876	29.587	-10.783	-10.783	0.000	0.000	0.000	0.000
248	A	274	VAL	0	-0.015	-0.010	26.460	0.158	0.158	0.000	0.000	0.000	0.000
249	A	275	ALA	0	-0.016	0.003	26.496	-0.222	-0.222	0.000	0.000	0.000	0.000
250	A	276	THR	0	0.007	-0.005	25.357	0.537	0.537	0.000	0.000	0.000	0.000
251	A	277	ASP	-1	-0.775	-0.901	28.071	-9.632	-9.632	0.000	0.000	0.000	0.000
252	A	278	GLN	0	-0.037	-0.010	25.344	0.242	0.242	0.000	0.000	0.000	0.000
253	A	279	VAL	0	-0.017	0.013	23.003	-0.167	-0.167	0.000	0.000	0.000	0.000
254	A	280	LYS	1	0.843	0.914	25.442	10.197	10.197	0.000	0.000	0.000	0.000
255	A	281	GLY	0	-0.036	-0.008	28.062	0.166	0.166	0.000	0.000	0.000	0.000
256	A	282	LYS	1	0.836	0.918	28.998	9.496	9.496	0.000	0.000	0.000	0.000
257	A	283	ARG	1	0.733	0.834	24.187	12.163	12.163	0.000	0.000	0.000	0.000
258	A	284	GLU	-1	-0.929	-0.962	30.284	-8.568	-8.568	0.000	0.000	0.000	0.000
259	A	285	GLY	0	0.046	0.027	33.179	-0.097	-0.097	0.000	0.000	0.000	0.000
260	A	286	HIS	0	0.020	0.005	28.614	-0.148	-0.148	0.000	0.000	0.000	0.000
261	A	287	HIS	0	-0.033	-0.005	29.400	-0.383	-0.383	0.000	0.000	0.000	0.000
262	A	288	HIS	1	0.920	0.951	25.506	11.919	11.919	0.000	0.000	0.000	0.000
263	A	289	HIS	0	0.053	0.025	29.718	-0.248	-0.248	0.000	0.000	0.000	0.000
264	A	290	HIS	1	0.891	0.964	28.930	10.102	10.102	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:27:ARG)