FMO DATABASE

FMODB ID: VQQQ1

Calculation Name: 4GKP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GKP

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FSG8

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3372825.249158
FMO2-HF: Nuclear repulsion	3275259.084203
FMO2-HF: Total energy	-97566.164954
FMO2-MP2: Total energy	-97856.366379

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:325:ARG)

Summations of interaction energy for fragment #1(A:325: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.
-107.665	-99.487	28.924	-15.204	-21.895	-0.152

Interaction energy analysis for fragmet #1(A:325: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 : 0.914

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	327	PHE	0	0.045	0.007	2.449	-1.668	1.637	0.757	-1.608	-2.453	-0.004
4	A	328	ALA	0	0.018	0.018	6.482	0.859	0.859	0.000	0.000	0.000	0.000
5	A	329	ASN	0	0.014	0.010	10.133	0.564	0.564	0.000	0.000	0.000	0.000
6	A	330	ILE	0	0.009	0.009	12.518	0.596	0.596	0.000	0.000	0.000	0.000
7	A	331	ILE	0	0.002	-0.010	15.527	0.259	0.259	0.000	0.000	0.000	0.000
8	A	332	GLU	-1	-0.785	-0.866	18.794	-12.823	-12.823	0.000	0.000	0.000	0.000
9	A	333	ASP	-1	-0.871	-0.946	20.599	-11.583	-11.583	0.000	0.000	0.000	0.000
10	A	334	GLU	-1	-0.845	-0.901	22.247	-11.839	-11.839	0.000	0.000	0.000	0.000
11	A	335	ILE	0	-0.059	-0.001	18.657	0.040	0.040	0.000	0.000	0.000	0.000
12	A	336	SER	0	-0.013	-0.007	22.072	0.454	0.454	0.000	0.000	0.000	0.000
13	A	337	GLU	-1	-0.849	-0.943	23.106	-10.121	-10.121	0.000	0.000	0.000	0.000
14	A	338	LYS	1	0.855	0.925	24.458	10.343	10.343	0.000	0.000	0.000	0.000
15	A	339	LEU	0	-0.035	-0.009	18.225	-0.308	-0.308	0.000	0.000	0.000	0.000
16	A	340	ILE	0	0.006	0.005	19.888	0.197	0.197	0.000	0.000	0.000	0.000
17	A	341	VAL	0	0.025	0.011	15.716	-0.673	-0.673	0.000	0.000	0.000	0.000
18	A	342	ASN	0	0.017	0.015	16.137	0.601	0.601	0.000	0.000	0.000	0.000
19	A	343	TYR	0	0.046	-0.036	14.425	-1.033	-1.033	0.000	0.000	0.000	0.000
20	A	344	SER	0	-0.074	-0.026	14.144	-0.506	-0.506	0.000	0.000	0.000	0.000
21	A	345	ASP	-1	-0.812	-0.880	14.510	-17.139	-17.139	0.000	0.000	0.000	0.000
22	A	346	GLU	-1	-0.816	-0.895	9.536	-22.402	-22.402	0.000	0.000	0.000	0.000
23	A	347	SER	0	-0.101	-0.091	10.520	-1.111	-1.111	0.000	0.000	0.000	0.000
24	A	348	ILE	0	0.031	0.010	12.720	0.631	0.631	0.000	0.000	0.000	0.000
25	A	349	GLU	-1	-0.857	-0.895	15.171	-13.319	-13.319	0.000	0.000	0.000	0.000
26	A	350	ASP	-1	-0.774	-0.881	18.037	-12.957	-12.957	0.000	0.000	0.000	0.000
27	A	351	MET	0	0.031	-0.003	19.735	0.394	0.394	0.000	0.000	0.000	0.000
28	A	352	LYS	1	0.781	0.925	22.964	12.042	12.042	0.000	0.000	0.000	0.000
29	A	353	ASN	0	-0.120	-0.096	20.432	0.712	0.712	0.000	0.000	0.000	0.000
30	A	354	HIS	0	-0.022	0.015	21.965	-0.130	-0.130	0.000	0.000	0.000	0.000
31	A	355	LYS	1	0.855	0.943	13.080	17.126	17.126	0.000	0.000	0.000	0.000
32	A	356	THR	0	0.031	-0.010	15.017	-0.226	-0.226	0.000	0.000	0.000	0.000
33	A	357	TYR	0	-0.076	-0.045	11.677	-0.635	-0.635	0.000	0.000	0.000	0.000
34	A	358	LYS	1	0.872	0.927	9.622	18.203	18.203	0.000	0.000	0.000	0.000
35	A	359	PHE	0	-0.014	-0.008	6.451	-1.236	-1.236	0.000	0.000	0.000	0.000
36	A	360	THR	0	-0.061	-0.028	2.520	-4.794	-2.887	1.571	-1.629	-1.849	-0.018
37	A	361	LYS	1	0.836	0.909	4.901	25.476	25.543	-0.001	-0.014	-0.051	0.000
38	A	362	LEU	0	-0.057	-0.005	7.649	-0.994	-0.994	0.000	0.000	0.000	0.000
39	A	363	ILE	0	-0.036	-0.017	8.522	0.154	0.154	0.000	0.000	0.000	0.000
40	A	364	GLN	0	-0.024	-0.018	12.264	0.325	0.325	0.000	0.000	0.000	0.000
41	A	365	ASN	0	-0.058	-0.052	15.185	1.009	1.009	0.000	0.000	0.000	0.000
42	A	366	PHE	0	-0.024	-0.015	17.562	0.321	0.321	0.000	0.000	0.000	0.000
43	A	367	SER	0	-0.038	-0.030	21.201	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	368	HIS	0	-0.015	-0.005	23.368	0.115	0.115	0.000	0.000	0.000	0.000
45	A	369	GLN	0	-0.006	0.001	22.320	-0.249	-0.249	0.000	0.000	0.000	0.000
46	A	370	ASN	0	0.035	0.017	18.891	-1.055	-1.055	0.000	0.000	0.000	0.000
47	A	371	LYS	1	0.888	0.951	15.766	14.227	14.227	0.000	0.000	0.000	0.000
48	A	372	ASP	-1	-0.870	-0.950	15.259	-17.869	-17.869	0.000	0.000	0.000	0.000
49	A	373	LEU	0	0.047	0.017	10.322	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	374	PHE	0	-0.031	-0.019	10.356	-1.878	-1.878	0.000	0.000	0.000	0.000
51	A	375	LYS	1	0.878	0.947	12.246	16.333	16.333	0.000	0.000	0.000	0.000
52	A	376	GLU	-1	-0.811	-0.889	9.894	-22.236	-22.236	0.000	0.000	0.000	0.000
53	A	377	ASP	-1	-0.798	-0.908	6.124	-28.627	-28.627	0.000	0.000	0.000	0.000
54	A	378	LEU	0	-0.039	-0.017	5.318	-3.625	-3.625	0.000	0.000	0.000	0.000
55	A	379	HIS	0	0.009	0.026	7.108	-0.197	-0.197	0.000	0.000	0.000	0.000
56	A	380	VAL	0	0.033	0.011	7.332	0.234	0.234	0.000	0.000	0.000	0.000
57	A	381	TYR	0	-0.056	-0.051	2.811	-9.427	-6.942	2.172	-1.033	-3.625	-0.009
58	A	382	ILE	0	0.005	-0.011	5.045	-0.443	-0.397	-0.001	0.000	-0.045	0.000
59	A	383	ASP	-1	-0.771	-0.850	7.983	-20.715	-20.715	0.000	0.000	0.000	0.000
60	A	384	PHE	0	-0.021	-0.012	5.200	0.864	0.864	0.000	0.000	0.000	0.000
61	A	385	CYS	0	-0.043	-0.005	6.066	-1.689	-1.689	0.000	0.000	0.000	0.000
62	A	386	LEU	0	0.041	0.040	8.454	2.062	2.062	0.000	0.000	0.000	0.000
63	A	387	LYS	1	0.829	0.895	11.840	21.769	21.769	0.000	0.000	0.000	0.000
64	A	388	ARG	1	0.787	0.877	7.442	32.387	32.387	0.000	0.000	0.000	0.000
65	A	389	ARG	1	0.788	0.863	11.223	17.200	17.200	0.000	0.000	0.000	0.000
66	A	390	GLU	-1	-0.783	-0.848	6.946	-38.919	-38.919	0.000	0.000	0.000	0.000
67	A	391	ASN	0	0.073	0.039	9.826	-0.654	-0.654	0.000	0.000	0.000	0.000
68	A	392	PHE	0	-0.034	-0.045	6.256	-4.485	-4.485	0.000	0.000	0.000	0.000
69	A	393	ASN	0	0.019	0.004	6.278	2.738	2.738	0.000	0.000	0.000	0.000
70	A	394	LEU	0	0.006	0.010	5.942	-6.114	-6.114	0.000	0.000	0.000	0.000
71	A	395	PHE	0	0.003	0.004	7.001	4.225	4.225	0.000	0.000	0.000	0.000
72	A	396	SER	0	-0.017	-0.020	8.475	-1.603	-1.603	0.000	0.000	0.000	0.000
73	A	397	VAL	0	-0.017	-0.015	10.455	1.322	1.322	0.000	0.000	0.000	0.000
74	A	398	GLY	0	0.053	0.015	12.901	-0.306	-0.306	0.000	0.000	0.000	0.000
75	A	399	SER	0	-0.020	-0.024	16.115	-0.106	-0.106	0.000	0.000	0.000	0.000
76	A	400	SER	0	0.024	0.015	19.897	-0.234	-0.234	0.000	0.000	0.000	0.000
77	A	401	ASN	0	-0.019	-0.003	21.177	0.518	0.518	0.000	0.000	0.000	0.000
78	A	402	ILE	0	-0.039	-0.015	19.190	-0.694	-0.694	0.000	0.000	0.000	0.000
79	A	403	PRO	0	0.045	0.040	15.301	0.409	0.409	0.000	0.000	0.000	0.000
80	A	404	ASN	0	-0.007	-0.020	18.180	-0.103	-0.103	0.000	0.000	0.000	0.000
81	A	405	THR	0	0.021	-0.003	12.439	0.316	0.316	0.000	0.000	0.000	0.000
82	A	406	PHE	0	0.067	0.033	15.696	-0.357	-0.357	0.000	0.000	0.000	0.000
83	A	407	GLU	-1	-0.785	-0.903	17.333	-14.056	-14.056	0.000	0.000	0.000	0.000
84	A	408	LYS	1	0.873	0.937	16.381	15.356	15.356	0.000	0.000	0.000	0.000
85	A	409	LEU	0	0.000	0.032	12.448	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	410	LEU	0	0.011	0.008	15.710	0.077	0.077	0.000	0.000	0.000	0.000
87	A	411	ALA	0	-0.028	-0.012	18.953	0.285	0.285	0.000	0.000	0.000	0.000
88	A	412	PHE	0	-0.012	-0.004	12.047	0.470	0.470	0.000	0.000	0.000	0.000
89	A	413	PHE	0	0.036	0.009	12.654	0.001	0.001	0.000	0.000	0.000	0.000
90	A	414	LYS	1	0.899	0.957	17.372	12.827	12.827	0.000	0.000	0.000	0.000
91	A	415	ASN	0	-0.101	-0.065	19.395	0.847	0.847	0.000	0.000	0.000	0.000
92	A	416	ASN	0	-0.050	-0.008	16.266	0.475	0.475	0.000	0.000	0.000	0.000
93	A	417	TYR	0	-0.028	-0.048	13.063	-0.302	-0.302	0.000	0.000	0.000	0.000
94	A	418	PHE	0	0.028	0.015	18.783	0.267	0.267	0.000	0.000	0.000	0.000
95	A	419	ASP	-1	-0.808	-0.870	21.608	-13.601	-13.601	0.000	0.000	0.000	0.000
96	A	420	LYS	1	0.797	0.877	18.140	15.383	15.383	0.000	0.000	0.000	0.000
97	A	421	PHE	0	-0.016	-0.012	16.406	-0.393	-0.393	0.000	0.000	0.000	0.000
98	A	422	VAL	0	0.058	0.051	21.253	0.384	0.384	0.000	0.000	0.000	0.000
99	A	423	ILE	0	-0.024	-0.025	18.046	-0.576	-0.576	0.000	0.000	0.000	0.000
100	A	424	THR	0	0.015	0.008	20.504	0.387	0.387	0.000	0.000	0.000	0.000
101	A	425	LEU	0	-0.028	-0.018	18.462	-0.968	-0.968	0.000	0.000	0.000	0.000
102	A	426	GLN	0	-0.031	-0.018	20.163	0.230	0.230	0.000	0.000	0.000	0.000
103	A	427	TYR	0	-0.033	-0.038	19.192	-0.599	-0.599	0.000	0.000	0.000	0.000
104	A	428	VAL	0	0.032	0.011	20.863	0.748	0.748	0.000	0.000	0.000	0.000
105	A	429	MET	0	0.016	0.032	20.985	-0.591	-0.591	0.000	0.000	0.000	0.000
106	A	430	LEU	0	-0.008	-0.005	19.139	0.410	0.410	0.000	0.000	0.000	0.000
107	A	431	SER	0	0.049	-0.022	22.273	-0.154	-0.154	0.000	0.000	0.000	0.000
108	A	432	ASP	-1	-0.951	-0.988	23.778	-11.180	-11.180	0.000	0.000	0.000	0.000
109	A	433	ASN	0	-0.010	-0.003	25.472	0.024	0.024	0.000	0.000	0.000	0.000
110	A	434	ALA	0	-0.033	-0.028	25.419	-0.495	-0.495	0.000	0.000	0.000	0.000
111	A	435	ASP	-1	-0.881	-0.923	27.027	-10.327	-10.327	0.000	0.000	0.000	0.000
112	A	436	SER	0	-0.044	-0.022	24.523	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	437	GLN	0	0.031	0.010	25.810	0.551	0.551	0.000	0.000	0.000	0.000
114	A	438	ASP	-1	-0.765	-0.870	25.804	-11.949	-11.949	0.000	0.000	0.000	0.000
115	A	439	LEU	0	-0.014	-0.010	22.496	0.449	0.449	0.000	0.000	0.000	0.000
116	A	440	LEU	0	-0.013	-0.028	23.396	0.114	0.114	0.000	0.000	0.000	0.000
117	A	441	SER	0	-0.032	0.013	27.493	0.389	0.389	0.000	0.000	0.000	0.000
118	A	442	ASN	0	0.001	-0.004	30.999	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	453	LYS	1	0.944	0.985	24.929	12.511	12.511	0.000	0.000	0.000	0.000
120	A	454	LEU	0	-0.012	-0.029	20.436	-0.427	-0.427	0.000	0.000	0.000	0.000
121	A	455	LYS	1	0.828	0.912	23.128	12.442	12.442	0.000	0.000	0.000	0.000
122	A	456	ILE	0	0.034	0.014	18.017	-0.607	-0.607	0.000	0.000	0.000	0.000
123	A	457	GLU	-1	-0.841	-0.907	19.487	-12.238	-12.238	0.000	0.000	0.000	0.000
124	A	458	GLU	-1	-0.891	-0.952	18.023	-16.470	-16.470	0.000	0.000	0.000	0.000
125	A	459	SER	0	0.001	-0.003	16.482	-0.983	-0.983	0.000	0.000	0.000	0.000
126	A	460	THR	0	-0.034	-0.038	15.803	-0.753	-0.753	0.000	0.000	0.000	0.000
127	A	461	ILE	0	0.025	0.025	15.087	0.645	0.645	0.000	0.000	0.000	0.000
128	A	462	SER	0	0.011	0.007	18.309	0.177	0.177	0.000	0.000	0.000	0.000
129	A	463	LEU	0	0.037	0.012	19.298	0.228	0.228	0.000	0.000	0.000	0.000
130	A	464	GLY	0	-0.076	-0.046	22.970	0.183	0.183	0.000	0.000	0.000	0.000
131	A	465	SER	0	0.003	0.021	24.401	0.275	0.275	0.000	0.000	0.000	0.000
132	A	466	THR	0	-0.019	-0.044	26.421	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	467	LEU	0	-0.043	-0.014	23.882	-0.523	-0.523	0.000	0.000	0.000	0.000
134	A	468	ILE	0	-0.010	0.013	24.430	0.402	0.402	0.000	0.000	0.000	0.000
135	A	469	THR	0	0.007	-0.029	24.160	-0.671	-0.671	0.000	0.000	0.000	0.000
136	A	470	LEU	0	-0.001	-0.011	18.792	0.197	0.197	0.000	0.000	0.000	0.000
137	A	471	ASP	-1	-0.935	-0.956	23.520	-11.396	-11.396	0.000	0.000	0.000	0.000
138	A	472	GLU	-1	-0.834	-0.906	26.644	-10.389	-10.389	0.000	0.000	0.000	0.000
139	A	473	ILE	0	-0.091	-0.032	23.119	0.285	0.285	0.000	0.000	0.000	0.000
140	A	474	THR	0	0.001	-0.002	27.339	0.098	0.098	0.000	0.000	0.000	0.000
141	A	475	ASP	-1	-0.841	-0.930	30.262	-9.067	-9.067	0.000	0.000	0.000	0.000
142	A	476	LYS	1	0.803	0.893	31.929	8.664	8.664	0.000	0.000	0.000	0.000
143	A	477	LEU	0	0.049	0.025	28.056	0.063	0.063	0.000	0.000	0.000	0.000
144	A	478	GLN	0	-0.003	0.011	26.515	-0.709	-0.709	0.000	0.000	0.000	0.000
145	A	479	ILE	0	0.016	-0.002	23.717	0.220	0.220	0.000	0.000	0.000	0.000
146	A	480	LYS	1	0.871	0.931	25.870	10.660	10.660	0.000	0.000	0.000	0.000
147	A	481	LYS	1	0.874	0.967	27.490	10.573	10.573	0.000	0.000	0.000	0.000
148	A	482	LYS	1	0.829	0.913	21.438	13.218	13.218	0.000	0.000	0.000	0.000
149	A	483	TYR	0	0.034	0.018	18.479	0.316	0.316	0.000	0.000	0.000	0.000
150	A	484	SER	0	-0.028	-0.013	21.618	0.190	0.190	0.000	0.000	0.000	0.000
151	A	485	GLN	0	0.005	0.003	22.776	0.368	0.368	0.000	0.000	0.000	0.000
152	A	486	LEU	0	0.022	0.026	24.712	-0.333	-0.333	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.030	-0.030	26.007	0.032	0.032	0.000	0.000	0.000	0.000
154	A	488	HIS	0	0.023	0.021	22.354	0.549	0.549	0.000	0.000	0.000	0.000
155	A	489	GLN	0	0.045	0.028	24.866	-0.126	-0.126	0.000	0.000	0.000	0.000
156	A	490	ASN	0	-0.067	-0.063	23.059	-0.140	-0.140	0.000	0.000	0.000	0.000
157	A	491	GLY	0	0.053	0.021	22.161	0.257	0.257	0.000	0.000	0.000	0.000
158	A	492	ILE	0	-0.077	-0.017	16.290	-0.433	-0.433	0.000	0.000	0.000	0.000
159	A	493	GLY	0	0.041	0.027	17.737	0.786	0.786	0.000	0.000	0.000	0.000
160	A	494	LEU	0	-0.003	-0.003	15.255	-1.406	-1.406	0.000	0.000	0.000	0.000
161	A	495	SER	0	0.015	0.013	15.862	1.344	1.344	0.000	0.000	0.000	0.000
162	A	496	LYS	1	0.792	0.899	15.382	15.250	15.250	0.000	0.000	0.000	0.000
163	A	497	PHE	0	0.027	-0.005	14.754	1.032	1.032	0.000	0.000	0.000	0.000
164	A	498	GLN	0	-0.052	-0.020	15.966	-0.328	-0.328	0.000	0.000	0.000	0.000
165	A	499	PHE	0	0.007	-0.001	14.381	0.641	0.641	0.000	0.000	0.000	0.000
166	A	500	PHE	0	0.033	0.014	18.031	-0.423	-0.423	0.000	0.000	0.000	0.000
167	A	501	CYS	0	-0.029	-0.012	19.025	0.341	0.341	0.000	0.000	0.000	0.000
168	A	502	LEU	0	0.043	0.006	20.990	0.485	0.485	0.000	0.000	0.000	0.000
169	A	503	GLN	0	-0.054	-0.037	21.895	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	504	ASP	-1	-0.804	-0.846	20.849	-14.891	-14.891	0.000	0.000	0.000	0.000
171	A	505	ILE	0	-0.025	-0.018	24.237	0.241	0.241	0.000	0.000	0.000	0.000
172	A	506	GLU	-1	-0.943	-0.976	25.806	-10.755	-10.755	0.000	0.000	0.000	0.000
173	A	507	PRO	0	-0.046	-0.006	22.247	-0.470	-0.470	0.000	0.000	0.000	0.000
174	A	508	ILE	0	-0.004	-0.006	18.225	0.223	0.223	0.000	0.000	0.000	0.000
175	A	509	PRO	0	-0.047	-0.010	18.617	-0.585	-0.585	0.000	0.000	0.000	0.000
176	A	510	ILE	0	-0.012	0.003	12.604	-0.724	-0.724	0.000	0.000	0.000	0.000
177	A	511	ASP	-1	-0.732	-0.847	13.624	-18.120	-18.120	0.000	0.000	0.000	0.000
178	A	512	PHE	0	-0.021	-0.016	8.395	-2.069	-2.069	0.000	0.000	0.000	0.000
179	A	513	TYR	0	-0.036	-0.042	10.740	2.469	2.469	0.000	0.000	0.000	0.000
180	A	514	PHE	0	-0.002	0.001	10.530	-2.406	-2.406	0.000	0.000	0.000	0.000
181	A	515	ILE	0	-0.014	-0.016	10.691	1.844	1.844	0.000	0.000	0.000	0.000
182	A	516	GLU	-1	-0.831	-0.884	12.327	-17.630	-17.630	0.000	0.000	0.000	0.000
183	A	517	ILE	0	0.000	-0.012	12.760	0.930	0.930	0.000	0.000	0.000	0.000
184	A	518	TYR	0	-0.010	-0.023	14.868	-0.781	-0.781	0.000	0.000	0.000	0.000
185	A	519	GLN	0	0.052	0.041	18.525	0.628	0.628	0.000	0.000	0.000	0.000
186	A	520	PRO	0	0.061	0.026	19.530	-0.464	-0.464	0.000	0.000	0.000	0.000
187	A	521	SER	0	-0.012	-0.009	20.226	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	522	ILE	0	-0.020	-0.016	16.769	0.031	0.031	0.000	0.000	0.000	0.000
189	A	523	TYR	0	0.009	0.004	15.753	-0.621	-0.621	0.000	0.000	0.000	0.000
190	A	524	PRO	0	0.017	0.004	15.971	-0.815	-0.815	0.000	0.000	0.000	0.000
191	A	525	ILE	0	-0.009	0.004	17.859	-0.163	-0.163	0.000	0.000	0.000	0.000
192	A	526	LEU	0	0.030	0.036	10.838	-0.440	-0.440	0.000	0.000	0.000	0.000
193	A	527	LYS	1	0.865	0.935	13.497	17.272	17.272	0.000	0.000	0.000	0.000
194	A	528	ARG	1	0.764	0.850	14.483	13.821	13.821	0.000	0.000	0.000	0.000
195	A	529	SER	0	-0.060	-0.036	12.811	-0.823	-0.823	0.000	0.000	0.000	0.000
196	A	538	SER	0	0.039	0.012	21.682	0.040	0.040	0.000	0.000	0.000	0.000
197	A	539	PRO	0	0.000	0.020	22.144	-0.560	-0.560	0.000	0.000	0.000	0.000
198	A	540	LEU	0	0.012	0.001	18.694	-0.649	-0.649	0.000	0.000	0.000	0.000
199	A	541	GLU	-1	-0.790	-0.868	17.597	-15.379	-15.379	0.000	0.000	0.000	0.000
200	A	542	ILE	0	-0.001	0.009	17.502	-0.853	-0.853	0.000	0.000	0.000	0.000
201	A	543	VAL	0	0.003	0.002	15.924	-0.791	-0.791	0.000	0.000	0.000	0.000
202	A	544	LEU	0	0.010	-0.004	13.040	-1.344	-1.344	0.000	0.000	0.000	0.000
203	A	545	LYS	1	0.931	0.982	12.594	18.057	18.057	0.000	0.000	0.000	0.000
204	A	546	LYS	1	0.817	0.906	12.936	17.887	17.887	0.000	0.000	0.000	0.000
205	A	547	ILE	0	0.008	0.008	9.425	-1.075	-1.075	0.000	0.000	0.000	0.000
206	A	548	PHE	0	-0.031	-0.016	8.166	-2.696	-2.696	0.000	0.000	0.000	0.000
207	A	549	HIS	0	-0.113	-0.058	8.093	-1.688	-1.688	0.000	0.000	0.000	0.000
208	A	550	ASP	-1	-0.814	-0.897	9.926	-22.132	-22.132	0.000	0.000	0.000	0.000
209	A	551	THR	0	-0.053	-0.013	7.866	0.256	0.256	0.000	0.000	0.000	0.000
210	A	552	LYS	1	0.803	0.867	3.023	46.277	47.814	0.518	-0.485	-1.570	0.004
211	A	553	SER	0	0.030	0.020	2.812	7.428	8.427	0.160	-0.369	-0.789	-0.001
212	A	554	ALA	0	-0.011	0.003	1.874	-36.912	-35.256	9.872	-5.451	-6.077	-0.062
213	A	555	PHE	0	0.015	0.016	3.047	8.336	8.618	0.052	0.627	-0.961	-0.001
214	A	556	VAL	0	0.011	0.019	5.490	-1.428	-1.428	0.000	0.000	0.000	0.000
215	A	557	PHE	0	-0.003	-0.009	6.529	1.155	1.155	0.000	0.000	0.000	0.000
216	A	558	GLN	0	-0.002	-0.012	10.980	-0.665	-0.665	0.000	0.000	0.000	0.000
217	A	559	ILE	0	-0.033	-0.025	12.476	0.370	0.370	0.000	0.000	0.000	0.000
218	A	560	ASP	-1	-0.757	-0.870	15.954	-13.773	-13.773	0.000	0.000	0.000	0.000
219	A	561	HIS	0	-0.020	-0.015	19.677	0.219	0.219	0.000	0.000	0.000	0.000
220	A	562	SER	0	-0.074	-0.041	20.673	0.519	0.519	0.000	0.000	0.000	0.000
221	A	563	ALA	0	0.017	0.004	22.431	-0.095	-0.095	0.000	0.000	0.000	0.000
222	A	564	GLU	-1	-0.845	-0.921	19.894	-12.761	-12.761	0.000	0.000	0.000	0.000
223	A	565	VAL	0	0.036	0.038	17.341	-0.826	-0.826	0.000	0.000	0.000	0.000
224	A	566	TYR	0	0.073	0.013	16.789	-0.590	-0.590	0.000	0.000	0.000	0.000
225	A	567	ASP	-1	-0.874	-0.917	17.072	-14.040	-14.040	0.000	0.000	0.000	0.000
226	A	568	ILE	0	0.002	0.012	13.334	-1.032	-1.032	0.000	0.000	0.000	0.000
227	A	569	LEU	0	0.028	0.017	12.722	-1.517	-1.517	0.000	0.000	0.000	0.000
228	A	570	LYS	1	0.856	0.918	12.278	13.438	13.438	0.000	0.000	0.000	0.000
229	A	571	LEU	0	-0.049	-0.035	11.422	-0.671	-0.671	0.000	0.000	0.000	0.000
230	A	572	SER	0	-0.019	-0.021	8.195	-1.449	-1.449	0.000	0.000	0.000	0.000
231	A	573	SER	0	0.038	0.002	7.828	-1.733	-1.733	0.000	0.000	0.000	0.000
232	A	574	HIS	0	-0.018	0.006	9.626	-0.681	-0.681	0.000	0.000	0.000	0.000
233	A	575	LEU	0	0.034	0.013	6.602	-0.300	-0.300	0.000	0.000	0.000	0.000
234	A	576	SER	0	-0.064	-0.019	4.604	-3.902	-3.853	-0.001	-0.004	-0.044	0.000
235	A	577	PHE	0	0.002	0.009	5.664	-0.510	-0.510	0.000	0.000	0.000	0.000
236	A	578	ILE	0	-0.009	0.014	5.583	1.523	1.523	0.000	0.000	0.000	0.000
237	A	579	ARG	1	0.845	0.917	5.552	23.397	23.397	0.000	0.000	0.000	0.000
238	A	580	ASN	0	0.007	0.006	1.805	-31.138	-35.426	13.826	-5.206	-4.332	-0.061
239	A	581	PRO	0	0.072	0.059	4.712	4.107	4.240	-0.001	-0.032	-0.099	0.000
240	A	582	LYS	1	0.955	0.973	7.778	28.105	28.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:325:ARG)