FMO DATABASE

FMODB ID: 1NNNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3379082.62746
FMO2-HF: Nuclear repulsion	3281515.833052
FMO2-HF: Total energy	-97566.794408
FMO2-MP2: Total energy	-97856.955247

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.
-106.245	-102.163	32.783	-14.522	-22.339	-0.156

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 : 0.852 / q_NPA : 0.920

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	0.044	0.011	2.265	-1.653	0.983	1.123	-1.499	-2.260	-0.004
4	A	328	ALA	0	0.043	0.019	6.575	1.136	1.136	0.000	0.000	0.000	0.000
5	A	329	ASN	0	0.009	-0.001	10.298	0.659	0.659	0.000	0.000	0.000	0.000
6	A	330	ILE	0	0.005	0.010	12.598	0.682	0.682	0.000	0.000	0.000	0.000
7	A	331	ILE	0	-0.004	-0.002	15.708	0.171	0.171	0.000	0.000	0.000	0.000
8	A	332	GLU	-1	-0.788	-0.869	18.993	-13.009	-13.009	0.000	0.000	0.000	0.000
9	A	333	ASP	-1	-0.833	-0.920	20.757	-11.632	-11.632	0.000	0.000	0.000	0.000
10	A	334	GLU	-1	-0.832	-0.899	22.177	-11.844	-11.844	0.000	0.000	0.000	0.000
11	A	335	ILE	0	-0.053	-0.006	18.814	0.025	0.025	0.000	0.000	0.000	0.000
12	A	336	SER	0	-0.004	0.008	22.090	0.501	0.501	0.000	0.000	0.000	0.000
13	A	337	GLU	-1	-0.868	-0.961	23.123	-10.127	-10.127	0.000	0.000	0.000	0.000
14	A	338	LYS	1	0.818	0.912	24.183	10.352	10.352	0.000	0.000	0.000	0.000
15	A	339	LEU	0	-0.008	0.003	18.291	-0.363	-0.363	0.000	0.000	0.000	0.000
16	A	340	ILE	0	0.023	0.007	20.316	0.047	0.047	0.000	0.000	0.000	0.000
17	A	341	VAL	0	0.003	0.002	15.562	-0.628	-0.628	0.000	0.000	0.000	0.000
18	A	342	ASN	0	0.025	0.031	15.976	0.717	0.717	0.000	0.000	0.000	0.000
19	A	343	TYR	0	0.053	-0.033	14.314	-0.950	-0.950	0.000	0.000	0.000	0.000
20	A	344	SER	0	-0.099	-0.049	14.526	-0.460	-0.460	0.000	0.000	0.000	0.000
21	A	345	ASP	-1	-0.794	-0.871	14.690	-16.526	-16.526	0.000	0.000	0.000	0.000
22	A	346	GLU	-1	-0.807	-0.905	9.420	-22.373	-22.373	0.000	0.000	0.000	0.000
23	A	347	SER	0	-0.080	-0.072	10.536	-1.156	-1.156	0.000	0.000	0.000	0.000
24	A	348	ILE	0	0.034	0.008	12.862	0.501	0.501	0.000	0.000	0.000	0.000
25	A	349	GLU	-1	-0.861	-0.900	15.386	-13.403	-13.403	0.000	0.000	0.000	0.000
26	A	350	ASP	-1	-0.756	-0.859	18.098	-12.766	-12.766	0.000	0.000	0.000	0.000
27	A	351	MET	0	0.018	0.007	19.759	0.408	0.408	0.000	0.000	0.000	0.000
28	A	352	LYS	1	0.811	0.931	22.727	12.261	12.261	0.000	0.000	0.000	0.000
29	A	353	ASN	0	-0.112	-0.092	20.466	0.767	0.767	0.000	0.000	0.000	0.000
30	A	354	HIS	0	-0.020	0.004	21.779	-0.193	-0.193	0.000	0.000	0.000	0.000
31	A	355	LYS	1	0.837	0.927	13.243	16.918	16.918	0.000	0.000	0.000	0.000
32	A	356	THR	0	0.051	0.001	14.676	-0.459	-0.459	0.000	0.000	0.000	0.000
33	A	357	TYR	0	-0.080	-0.031	11.700	-0.577	-0.577	0.000	0.000	0.000	0.000
34	A	358	LYS	1	0.821	0.901	9.519	18.870	18.870	0.000	0.000	0.000	0.000
35	A	359	PHE	0	-0.023	-0.010	6.431	-1.224	-1.224	0.000	0.000	0.000	0.000
36	A	360	THR	0	-0.052	-0.030	2.505	-5.174	-3.293	1.636	-1.637	-1.880	-0.018
37	A	361	LYS	1	0.821	0.896	4.898	25.167	25.236	-0.001	-0.012	-0.055	0.000
38	A	362	LEU	0	-0.051	0.002	7.864	-0.814	-0.814	0.000	0.000	0.000	0.000
39	A	363	ILE	0	-0.018	-0.014	8.756	0.255	0.255	0.000	0.000	0.000	0.000
40	A	364	GLN	0	-0.029	-0.017	12.680	0.287	0.287	0.000	0.000	0.000	0.000
41	A	365	ASN	0	-0.042	-0.029	15.472	1.237	1.237	0.000	0.000	0.000	0.000
42	A	366	PHE	0	-0.011	-0.010	17.566	0.293	0.293	0.000	0.000	0.000	0.000
43	A	367	SER	0	-0.036	-0.039	21.184	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	368	HIS	0	-0.015	-0.010	23.192	0.019	0.019	0.000	0.000	0.000	0.000
45	A	369	GLN	0	-0.024	-0.015	22.290	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	370	ASN	0	0.026	0.023	18.973	-1.079	-1.079	0.000	0.000	0.000	0.000
47	A	371	LYS	1	0.887	0.939	15.808	14.303	14.303	0.000	0.000	0.000	0.000
48	A	372	ASP	-1	-0.866	-0.946	15.305	-17.698	-17.698	0.000	0.000	0.000	0.000
49	A	373	LEU	0	0.047	0.023	10.389	-0.284	-0.284	0.000	0.000	0.000	0.000
50	A	374	PHE	0	-0.033	-0.014	9.945	-1.940	-1.940	0.000	0.000	0.000	0.000
51	A	375	LYS	1	0.879	0.938	12.224	16.954	16.954	0.000	0.000	0.000	0.000
52	A	376	GLU	-1	-0.800	-0.878	10.428	-21.747	-21.747	0.000	0.000	0.000	0.000
53	A	377	ASP	-1	-0.803	-0.900	6.679	-28.398	-28.398	0.000	0.000	0.000	0.000
54	A	378	LEU	0	-0.024	-0.016	5.325	-3.380	-3.380	0.000	0.000	0.000	0.000
55	A	379	HIS	0	-0.004	0.006	7.122	0.303	0.303	0.000	0.000	0.000	0.000
56	A	380	VAL	0	0.021	0.008	7.591	0.494	0.494	0.000	0.000	0.000	0.000
57	A	381	TYR	0	-0.069	-0.056	2.978	-10.059	-7.501	2.459	-1.078	-3.940	-0.011
58	A	382	ILE	0	0.031	0.008	5.205	-1.032	-0.983	-0.001	0.000	-0.047	0.000
59	A	383	ASP	-1	-0.757	-0.833	8.079	-21.042	-21.042	0.000	0.000	0.000	0.000
60	A	384	PHE	0	-0.003	-0.010	4.515	0.507	0.615	-0.001	-0.001	-0.105	0.000
61	A	385	CYS	0	-0.068	-0.021	6.037	-2.248	-2.248	0.000	0.000	0.000	0.000
62	A	386	LEU	0	0.031	0.036	8.259	1.981	1.981	0.000	0.000	0.000	0.000
63	A	387	LYS	1	0.815	0.879	11.713	22.000	22.000	0.000	0.000	0.000	0.000
64	A	388	ARG	1	0.787	0.878	7.475	32.488	32.488	0.000	0.000	0.000	0.000
65	A	389	ARG	1	0.810	0.870	11.182	17.335	17.335	0.000	0.000	0.000	0.000
66	A	390	GLU	-1	-0.790	-0.849	6.990	-38.292	-38.292	0.000	0.000	0.000	0.000
67	A	391	ASN	0	0.074	0.040	9.340	-1.516	-1.516	0.000	0.000	0.000	0.000
68	A	392	PHE	0	-0.015	-0.022	6.265	-4.065	-4.065	0.000	0.000	0.000	0.000
69	A	393	ASN	0	0.001	-0.012	6.324	2.549	2.549	0.000	0.000	0.000	0.000
70	A	394	LEU	0	0.005	0.012	5.814	-6.404	-6.404	0.000	0.000	0.000	0.000
71	A	395	PHE	0	0.016	0.009	6.944	4.408	4.408	0.000	0.000	0.000	0.000
72	A	396	SER	0	-0.008	-0.016	8.472	-1.675	-1.675	0.000	0.000	0.000	0.000
73	A	397	VAL	0	-0.016	-0.013	10.387	1.368	1.368	0.000	0.000	0.000	0.000
74	A	398	GLY	0	0.028	0.001	12.904	-0.244	-0.244	0.000	0.000	0.000	0.000
75	A	399	SER	0	0.004	-0.006	16.180	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	400	SER	0	-0.003	-0.007	19.999	-0.335	-0.335	0.000	0.000	0.000	0.000
77	A	401	ASN	0	-0.024	-0.001	20.632	0.549	0.549	0.000	0.000	0.000	0.000
78	A	402	ILE	0	-0.049	-0.026	19.395	-0.615	-0.615	0.000	0.000	0.000	0.000
79	A	403	PRO	0	0.033	0.039	15.376	0.437	0.437	0.000	0.000	0.000	0.000
80	A	404	ASN	0	-0.014	-0.019	18.160	-0.396	-0.396	0.000	0.000	0.000	0.000
81	A	405	THR	0	0.020	0.000	12.315	0.235	0.235	0.000	0.000	0.000	0.000
82	A	406	PHE	0	0.061	0.029	15.476	-0.441	-0.441	0.000	0.000	0.000	0.000
83	A	407	GLU	-1	-0.783	-0.897	17.317	-14.134	-14.134	0.000	0.000	0.000	0.000
84	A	408	LYS	1	0.831	0.917	15.964	15.430	15.430	0.000	0.000	0.000	0.000
85	A	409	LEU	0	-0.003	0.021	12.175	-0.176	-0.176	0.000	0.000	0.000	0.000
86	A	410	LEU	0	0.008	0.003	15.391	0.051	0.051	0.000	0.000	0.000	0.000
87	A	411	ALA	0	-0.026	-0.011	18.753	0.379	0.379	0.000	0.000	0.000	0.000
88	A	412	PHE	0	-0.018	-0.006	11.837	0.345	0.345	0.000	0.000	0.000	0.000
89	A	413	PHE	0	0.014	-0.005	12.430	0.146	0.146	0.000	0.000	0.000	0.000
90	A	414	LYS	1	0.828	0.911	17.358	12.725	12.725	0.000	0.000	0.000	0.000
91	A	415	ASN	0	-0.099	-0.052	19.390	0.940	0.940	0.000	0.000	0.000	0.000
92	A	416	ASN	0	-0.020	0.004	14.863	1.039	1.039	0.000	0.000	0.000	0.000
93	A	417	TYR	0	-0.049	-0.055	13.267	-0.557	-0.557	0.000	0.000	0.000	0.000
94	A	418	PHE	0	0.045	0.025	18.816	0.170	0.170	0.000	0.000	0.000	0.000
95	A	419	ASP	-1	-0.811	-0.881	21.397	-13.914	-13.914	0.000	0.000	0.000	0.000
96	A	420	LYS	1	0.767	0.865	18.257	15.663	15.663	0.000	0.000	0.000	0.000
97	A	421	PHE	0	-0.004	-0.010	16.238	-0.464	-0.464	0.000	0.000	0.000	0.000
98	A	422	VAL	0	0.051	0.045	21.147	0.288	0.288	0.000	0.000	0.000	0.000
99	A	423	ILE	0	-0.026	-0.017	17.910	-0.624	-0.624	0.000	0.000	0.000	0.000
100	A	424	THR	0	0.029	0.011	20.467	0.359	0.359	0.000	0.000	0.000	0.000
101	A	425	LEU	0	-0.023	-0.023	18.192	-0.960	-0.960	0.000	0.000	0.000	0.000
102	A	426	GLN	0	-0.019	-0.003	20.057	0.275	0.275	0.000	0.000	0.000	0.000
103	A	427	TYR	0	-0.029	-0.039	19.006	-0.608	-0.608	0.000	0.000	0.000	0.000
104	A	428	VAL	0	0.028	0.014	20.847	0.759	0.759	0.000	0.000	0.000	0.000
105	A	429	MET	0	-0.002	0.018	20.864	-0.590	-0.590	0.000	0.000	0.000	0.000
106	A	430	LEU	0	-0.020	-0.017	19.660	0.432	0.432	0.000	0.000	0.000	0.000
107	A	431	SER	0	0.003	-0.035	21.793	-0.435	-0.435	0.000	0.000	0.000	0.000
108	A	432	ASP	-1	-0.962	-0.978	23.785	-11.019	-11.019	0.000	0.000	0.000	0.000
109	A	433	ASN	0	0.017	0.005	25.686	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	434	ALA	0	-0.044	-0.033	25.759	-0.443	-0.443	0.000	0.000	0.000	0.000
111	A	435	ASP	-1	-0.887	-0.919	26.905	-10.350	-10.350	0.000	0.000	0.000	0.000
112	A	436	SER	0	-0.049	-0.022	24.614	0.009	0.009	0.000	0.000	0.000	0.000
113	A	437	GLN	0	0.020	0.002	25.667	0.565	0.565	0.000	0.000	0.000	0.000
114	A	438	ASP	-1	-0.726	-0.853	25.615	-11.856	-11.856	0.000	0.000	0.000	0.000
115	A	439	LEU	0	0.006	0.018	22.312	0.463	0.463	0.000	0.000	0.000	0.000
116	A	440	LEU	0	-0.026	-0.005	23.209	0.186	0.186	0.000	0.000	0.000	0.000
117	A	441	SER	0	-0.044	-0.010	27.119	0.456	0.456	0.000	0.000	0.000	0.000
118	A	442	ASN	0	-0.001	0.000	30.619	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	453	LYS	1	0.881	0.933	24.792	12.651	12.651	0.000	0.000	0.000	0.000
120	A	454	LEU	0	-0.005	-0.026	20.428	-0.443	-0.443	0.000	0.000	0.000	0.000
121	A	455	LYS	1	0.847	0.921	23.148	12.458	12.458	0.000	0.000	0.000	0.000
122	A	456	ILE	0	0.034	0.014	18.091	-0.606	-0.606	0.000	0.000	0.000	0.000
123	A	457	GLU	-1	-0.818	-0.882	19.464	-12.088	-12.088	0.000	0.000	0.000	0.000
124	A	458	GLU	-1	-0.867	-0.936	18.018	-16.789	-16.789	0.000	0.000	0.000	0.000
125	A	459	SER	0	0.009	0.008	16.084	-0.917	-0.917	0.000	0.000	0.000	0.000
126	A	460	THR	0	-0.042	-0.050	15.607	-0.683	-0.683	0.000	0.000	0.000	0.000
127	A	461	ILE	0	0.026	0.014	14.731	0.861	0.861	0.000	0.000	0.000	0.000
128	A	462	SER	0	0.006	-0.002	18.092	0.117	0.117	0.000	0.000	0.000	0.000
129	A	463	LEU	0	0.038	0.016	19.353	0.637	0.637	0.000	0.000	0.000	0.000
130	A	464	GLY	0	-0.023	-0.021	22.736	0.151	0.151	0.000	0.000	0.000	0.000
131	A	465	SER	0	-0.012	0.022	24.409	0.256	0.256	0.000	0.000	0.000	0.000
132	A	466	THR	0	-0.015	-0.043	26.413	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	467	LEU	0	-0.046	-0.024	23.715	-0.548	-0.548	0.000	0.000	0.000	0.000
134	A	468	ILE	0	-0.006	0.015	24.144	0.431	0.431	0.000	0.000	0.000	0.000
135	A	469	THR	0	-0.004	-0.036	23.877	-0.633	-0.633	0.000	0.000	0.000	0.000
136	A	470	LEU	0	-0.019	-0.015	18.550	0.220	0.220	0.000	0.000	0.000	0.000
137	A	471	ASP	-1	-0.881	-0.926	23.287	-11.509	-11.509	0.000	0.000	0.000	0.000
138	A	472	GLU	-1	-0.815	-0.899	26.563	-10.522	-10.522	0.000	0.000	0.000	0.000
139	A	473	ILE	0	-0.059	-0.013	22.743	0.321	0.321	0.000	0.000	0.000	0.000
140	A	474	THR	0	0.000	-0.003	26.908	0.028	0.028	0.000	0.000	0.000	0.000
141	A	475	ASP	-1	-0.801	-0.912	29.903	-9.126	-9.126	0.000	0.000	0.000	0.000
142	A	476	LYS	1	0.811	0.885	31.755	8.641	8.641	0.000	0.000	0.000	0.000
143	A	477	LEU	0	0.018	0.022	27.742	0.112	0.112	0.000	0.000	0.000	0.000
144	A	478	GLN	0	-0.007	0.010	26.122	-0.724	-0.724	0.000	0.000	0.000	0.000
145	A	479	ILE	0	0.004	-0.001	23.540	0.249	0.249	0.000	0.000	0.000	0.000
146	A	480	LYS	1	0.866	0.927	25.733	10.713	10.713	0.000	0.000	0.000	0.000
147	A	481	LYS	1	0.842	0.931	27.174	10.618	10.618	0.000	0.000	0.000	0.000
148	A	482	LYS	1	0.841	0.912	20.950	13.405	13.405	0.000	0.000	0.000	0.000
149	A	483	TYR	0	0.018	-0.008	18.211	0.314	0.314	0.000	0.000	0.000	0.000
150	A	484	SER	0	-0.034	-0.014	21.656	0.044	0.044	0.000	0.000	0.000	0.000
151	A	485	GLN	0	-0.003	-0.001	22.958	0.351	0.351	0.000	0.000	0.000	0.000
152	A	486	LEU	0	0.030	0.022	24.933	-0.309	-0.309	0.000	0.000	0.000	0.000
153	A	487	ASN	0	-0.022	-0.027	25.990	0.006	0.006	0.000	0.000	0.000	0.000
154	A	488	HIS	0	0.035	0.026	22.104	0.572	0.572	0.000	0.000	0.000	0.000
155	A	489	GLN	0	0.031	0.017	24.548	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	490	ASN	0	-0.038	-0.043	23.131	-0.186	-0.186	0.000	0.000	0.000	0.000
157	A	491	GLY	0	0.053	0.029	22.051	0.349	0.349	0.000	0.000	0.000	0.000
158	A	492	ILE	0	-0.043	0.006	16.302	-0.304	-0.304	0.000	0.000	0.000	0.000
159	A	493	GLY	0	0.042	0.027	17.750	0.864	0.864	0.000	0.000	0.000	0.000
160	A	494	LEU	0	-0.032	-0.026	15.212	-1.320	-1.320	0.000	0.000	0.000	0.000
161	A	495	SER	0	0.033	0.015	15.786	1.250	1.250	0.000	0.000	0.000	0.000
162	A	496	LYS	1	0.795	0.905	15.233	15.321	15.321	0.000	0.000	0.000	0.000
163	A	497	PHE	0	0.055	0.012	14.471	1.094	1.094	0.000	0.000	0.000	0.000
164	A	498	GLN	0	-0.074	-0.043	15.948	-0.211	-0.211	0.000	0.000	0.000	0.000
165	A	499	PHE	0	0.009	0.004	14.476	0.690	0.690	0.000	0.000	0.000	0.000
166	A	500	PHE	0	0.022	0.013	17.944	-0.466	-0.466	0.000	0.000	0.000	0.000
167	A	501	CYS	0	-0.022	-0.004	19.127	0.395	0.395	0.000	0.000	0.000	0.000
168	A	502	LEU	0	0.016	0.006	20.992	0.543	0.543	0.000	0.000	0.000	0.000
169	A	503	GLN	0	-0.044	-0.042	21.838	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	504	ASP	-1	-0.814	-0.851	21.036	-14.832	-14.832	0.000	0.000	0.000	0.000
171	A	505	ILE	0	-0.026	-0.022	24.342	0.263	0.263	0.000	0.000	0.000	0.000
172	A	506	GLU	-1	-0.931	-0.966	25.702	-10.882	-10.882	0.000	0.000	0.000	0.000
173	A	507	PRO	0	-0.048	-0.010	22.394	-0.512	-0.512	0.000	0.000	0.000	0.000
174	A	508	ILE	0	0.017	-0.001	18.204	0.067	0.067	0.000	0.000	0.000	0.000
175	A	509	PRO	0	-0.054	-0.011	18.695	-0.613	-0.613	0.000	0.000	0.000	0.000
176	A	510	ILE	0	-0.016	0.006	12.523	-0.744	-0.744	0.000	0.000	0.000	0.000
177	A	511	ASP	-1	-0.719	-0.813	13.545	-18.380	-18.380	0.000	0.000	0.000	0.000
178	A	512	PHE	0	-0.020	-0.021	8.337	-2.015	-2.015	0.000	0.000	0.000	0.000
179	A	513	TYR	0	-0.038	-0.042	10.906	2.326	2.326	0.000	0.000	0.000	0.000
180	A	514	PHE	0	-0.001	-0.008	10.423	-2.311	-2.311	0.000	0.000	0.000	0.000
181	A	515	ILE	0	-0.015	-0.007	10.270	1.823	1.823	0.000	0.000	0.000	0.000
182	A	516	GLU	-1	-0.806	-0.864	12.275	-17.585	-17.585	0.000	0.000	0.000	0.000
183	A	517	ILE	0	-0.031	-0.027	12.736	0.822	0.822	0.000	0.000	0.000	0.000
184	A	518	TYR	0	0.016	-0.022	15.074	-0.680	-0.680	0.000	0.000	0.000	0.000
185	A	519	GLN	0	0.044	0.043	18.589	0.607	0.607	0.000	0.000	0.000	0.000
186	A	520	PRO	0	0.075	0.020	19.166	-0.493	-0.493	0.000	0.000	0.000	0.000
187	A	521	SER	0	-0.035	-0.012	19.839	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	522	ILE	0	-0.007	-0.005	16.323	0.117	0.117	0.000	0.000	0.000	0.000
189	A	523	TYR	0	-0.005	-0.008	15.633	-0.650	-0.650	0.000	0.000	0.000	0.000
190	A	524	PRO	0	0.012	-0.002	15.889	-0.739	-0.739	0.000	0.000	0.000	0.000
191	A	525	ILE	0	-0.006	0.005	17.632	-0.165	-0.165	0.000	0.000	0.000	0.000
192	A	526	LEU	0	0.028	0.034	10.750	-0.399	-0.399	0.000	0.000	0.000	0.000
193	A	527	LYS	1	0.865	0.927	12.946	17.068	17.068	0.000	0.000	0.000	0.000
194	A	528	ARG	1	0.764	0.848	14.073	13.853	13.853	0.000	0.000	0.000	0.000
195	A	529	SER	0	-0.032	-0.016	12.563	-0.944	-0.944	0.000	0.000	0.000	0.000
196	A	538	SER	0	0.041	0.008	21.069	0.026	0.026	0.000	0.000	0.000	0.000
197	A	539	PRO	0	0.007	0.005	21.610	-0.586	-0.586	0.000	0.000	0.000	0.000
198	A	540	LEU	0	0.002	0.002	18.541	-0.585	-0.585	0.000	0.000	0.000	0.000
199	A	541	GLU	-1	-0.767	-0.856	17.039	-15.505	-15.505	0.000	0.000	0.000	0.000
200	A	542	ILE	0	0.001	0.009	17.037	-0.928	-0.928	0.000	0.000	0.000	0.000
201	A	543	VAL	0	-0.003	0.001	15.965	-0.753	-0.753	0.000	0.000	0.000	0.000
202	A	544	LEU	0	0.004	0.000	12.689	-1.343	-1.343	0.000	0.000	0.000	0.000
203	A	545	LYS	1	0.909	0.968	12.658	18.310	18.310	0.000	0.000	0.000	0.000
204	A	546	LYS	1	0.776	0.887	13.416	18.145	18.145	0.000	0.000	0.000	0.000
205	A	547	ILE	0	0.040	0.014	9.306	-1.480	-1.480	0.000	0.000	0.000	0.000
206	A	548	PHE	0	-0.049	-0.025	8.352	-2.952	-2.952	0.000	0.000	0.000	0.000
207	A	549	HIS	0	-0.112	-0.062	8.605	-0.686	-0.686	0.000	0.000	0.000	0.000
208	A	550	ASP	-1	-0.814	-0.893	9.976	-21.738	-21.738	0.000	0.000	0.000	0.000
209	A	551	THR	0	-0.036	-0.013	7.938	0.282	0.282	0.000	0.000	0.000	0.000
210	A	552	LYS	1	0.796	0.868	3.196	44.696	45.984	0.180	-0.390	-1.078	0.003
211	A	553	SER	0	0.034	0.023	3.007	6.321	7.258	0.092	-0.333	-0.696	-0.001
212	A	554	ALA	0	-0.022	-0.005	1.889	-36.586	-35.092	10.982	-5.851	-6.624	-0.061
213	A	555	PHE	0	0.011	0.014	2.888	9.016	8.274	0.062	1.554	-0.875	-0.002
214	A	556	VAL	0	-0.010	0.005	5.575	-1.596	-1.596	0.000	0.000	0.000	0.000
215	A	557	PHE	0	0.005	-0.006	6.488	1.115	1.115	0.000	0.000	0.000	0.000
216	A	558	GLN	0	-0.001	-0.005	11.111	-0.720	-0.720	0.000	0.000	0.000	0.000
217	A	559	ILE	0	-0.022	-0.015	12.411	0.170	0.170	0.000	0.000	0.000	0.000
218	A	560	ASP	-1	-0.727	-0.826	16.134	-13.818	-13.818	0.000	0.000	0.000	0.000
219	A	561	HIS	0	-0.032	-0.024	19.896	0.229	0.229	0.000	0.000	0.000	0.000
220	A	562	SER	0	-0.062	-0.047	20.222	0.483	0.483	0.000	0.000	0.000	0.000
221	A	563	ALA	0	0.011	0.005	22.021	-0.151	-0.151	0.000	0.000	0.000	0.000
222	A	564	GLU	-1	-0.835	-0.910	20.041	-12.637	-12.637	0.000	0.000	0.000	0.000
223	A	565	VAL	0	0.021	0.021	17.227	-0.888	-0.888	0.000	0.000	0.000	0.000
224	A	566	TYR	0	0.040	-0.009	16.823	-0.640	-0.640	0.000	0.000	0.000	0.000
225	A	567	ASP	-1	-0.886	-0.927	17.194	-13.847	-13.847	0.000	0.000	0.000	0.000
226	A	568	ILE	0	0.012	0.017	13.280	-0.908	-0.908	0.000	0.000	0.000	0.000
227	A	569	LEU	0	0.016	0.022	12.658	-1.554	-1.554	0.000	0.000	0.000	0.000
228	A	570	LYS	1	0.859	0.918	12.293	13.368	13.368	0.000	0.000	0.000	0.000
229	A	571	LEU	0	-0.048	-0.025	11.394	-0.500	-0.500	0.000	0.000	0.000	0.000
230	A	572	SER	0	-0.014	-0.022	8.283	-1.323	-1.323	0.000	0.000	0.000	0.000
231	A	573	SER	0	0.031	0.005	7.848	-1.580	-1.580	0.000	0.000	0.000	0.000
232	A	574	HIS	0	-0.013	0.008	9.843	-0.422	-0.422	0.000	0.000	0.000	0.000
233	A	575	LEU	0	0.020	0.007	6.451	-0.218	-0.218	0.000	0.000	0.000	0.000
234	A	576	SER	0	-0.055	-0.019	4.691	-3.575	-3.526	-0.001	-0.002	-0.046	0.000
235	A	577	PHE	0	0.009	0.022	5.614	-0.867	-0.867	0.000	0.000	0.000	0.000
236	A	578	ILE	0	0.001	0.016	5.287	1.319	1.319	0.000	0.000	0.000	0.000
237	A	579	ARG	1	0.841	0.911	5.350	24.952	24.952	0.000	0.000	0.000	0.000
238	A	580	ASN	0	0.005	0.009	1.829	-33.426	-39.817	16.254	-5.234	-4.628	-0.062
239	A	581	PRO	0	0.075	0.050	4.461	4.473	4.619	-0.001	-0.039	-0.105	0.000
240	A	582	LYS	1	0.947	0.978	7.756	28.737	28.737	0.000	0.000	0.000	0.000

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