FMO DATABASE

FMODB ID: RY3Z8

Calculation Name: 3N7C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 3N7C

Chain ID: A

ChEMBL ID:

UniProt ID: Q75DJ0

Base Structure: X-ray

Registration Date: 2025-07-11

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	OptH
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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-898053.267567
FMO2-HF: Nuclear repulsion	853736.637159
FMO2-HF: Total energy	-44316.630408
FMO2-MP2: Total energy	-44445.334587

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:503:GLU)

Summations of interaction energy for fragment #1(A:503:GLU)

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.
-4.835	-1.894	9.387	-6.39	-5.938	0.003

Interaction energy analysis for fragmet #1(A:503:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.102 / 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].
4	A	504	GLU	-1	-0.876	-0.793	4.019	2.295	2.683	0.000	-0.139	-0.249	0.000
5	A	505	VAL	0	0.069	-0.138	3.851	-2.320	-1.094	-0.009	-0.740	-0.478	0.003
6	A	505	VAL	0	-0.095	0.107	6.037	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	506	LEU	0	0.041	-0.117	6.710	0.664	0.664	0.000	0.000	0.000	0.000
8	A	506	LEU	0	-0.034	0.118	7.145	0.060	0.060	0.000	0.000	0.000	0.000
9	A	507	PHE	0	0.107	-0.105	9.300	0.305	0.305	0.000	0.000	0.000	0.000
10	A	507	PHE	0	-0.085	0.098	11.591	0.031	0.031	0.000	0.000	0.000	0.000
11	A	508	CYS	0	0.126	-0.125	10.331	-0.381	-0.381	0.000	0.000	0.000	0.000
12	A	508	CYS	0	-0.145	0.097	10.998	-0.063	-0.063	0.000	0.000	0.000	0.000
13	A	509	GLU	0	0.016	-0.125	12.617	0.117	0.117	0.000	0.000	0.000	0.000
14	A	509	GLU	-1	-0.855	-0.794	16.521	-0.553	-0.553	0.000	0.000	0.000	0.000
15	A	510	LYS	0	0.110	-0.034	15.811	-0.112	-0.112	0.000	0.000	0.000	0.000
16	A	510	LYS	1	0.720	0.973	19.250	0.641	0.641	0.000	0.000	0.000	0.000
17	A	511	ALA	0	0.055	-0.121	18.298	0.061	0.061	0.000	0.000	0.000	0.000
18	A	511	ALA	0	-0.073	0.105	17.605	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	512	LYS	0	0.114	-0.065	19.281	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	512	LYS	1	0.824	1.035	23.240	0.389	0.389	0.000	0.000	0.000	0.000
21	A	513	LEU	0	0.124	-0.114	20.319	0.007	0.007	0.000	0.000	0.000	0.000
22	A	513	LEU	0	-0.107	0.143	18.414	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	514	LEU	0	0.037	-0.132	21.260	0.013	0.013	0.000	0.000	0.000	0.000
24	A	514	LEU	0	-0.116	0.118	24.856	0.008	0.008	0.000	0.000	0.000	0.000
25	A	515	ILE	0	0.089	-0.114	23.963	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	515	ILE	0	-0.059	0.108	21.911	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	516	PHE	0	0.055	-0.091	25.585	0.008	0.008	0.000	0.000	0.000	0.000
28	A	516	PHE	0	-0.054	0.101	29.059	0.003	0.003	0.000	0.000	0.000	0.000
29	A	517	ASP	0	0.029	-0.110	29.068	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	517	ASP	-1	-0.986	-0.874	30.780	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	518	SER	0	0.028	-0.078	31.614	0.006	0.006	0.000	0.000	0.000	0.000
32	A	518	SER	0	-0.015	0.052	34.537	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	519	ASP	0	0.043	-0.047	35.016	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	519	ASP	-1	-0.884	-0.797	37.692	-0.171	-0.171	0.000	0.000	0.000	0.000
35	A	520	THR	0	0.011	-0.143	38.002	0.013	0.013	0.000	0.000	0.000	0.000
36	A	520	THR	0	-0.026	0.086	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	521	LYS	0	0.037	-0.064	35.347	0.008	0.008	0.000	0.000	0.000	0.000
38	A	521	LYS	1	0.721	0.989	36.482	0.161	0.161	0.000	0.000	0.000	0.000
39	A	522	GLY	0	0.099	-0.082	33.813	0.009	0.009	0.000	0.000	0.000	0.000
40	A	523	TYR	0	0.035	0.012	29.415	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	523	TYR	0	-0.120	0.064	26.418	0.006	0.006	0.000	0.000	0.000	0.000
42	A	524	THR	0	0.057	-0.103	28.869	0.007	0.007	0.000	0.000	0.000	0.000
43	A	524	THR	0	0.000	0.125	29.838	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	525	SER	0	0.113	-0.070	25.799	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	525	SER	0	-0.050	0.055	25.714	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	526	ARG	0	0.003	-0.139	23.623	0.031	0.031	0.000	0.000	0.000	0.000
47	A	526	ARG	1	0.876	1.106	22.695	0.349	0.349	0.000	0.000	0.000	0.000
48	A	527	GLY	0	0.027	-0.100	21.953	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	528	VAL	0	0.016	-0.071	20.963	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	528	VAL	0	-0.089	0.133	20.982	0.009	0.009	0.000	0.000	0.000	0.000
51	A	529	GLY	0	0.059	-0.088	17.166	0.014	0.014	0.000	0.000	0.000	0.000
52	A	530	GLU	0	0.073	0.041	14.207	0.101	0.101	0.000	0.000	0.000	0.000
53	A	530	GLU	-1	-0.920	-0.850	13.455	-0.815	-0.815	0.000	0.000	0.000	0.000
54	A	531	LEU	0	0.125	-0.125	12.880	-0.191	-0.191	0.000	0.000	0.000	0.000
55	A	531	LEU	0	-0.117	0.120	12.576	0.035	0.035	0.000	0.000	0.000	0.000
56	A	532	LYS	0	0.066	-0.142	8.728	0.236	0.236	0.000	0.000	0.000	0.000
57	A	532	LYS	1	0.894	1.096	7.852	2.329	2.329	0.000	0.000	0.000	0.000
58	A	533	LEU	0	0.146	-0.094	8.810	-0.125	-0.125	0.000	0.000	0.000	0.000
59	A	533	LEU	0	-0.154	0.121	9.288	0.063	0.063	0.000	0.000	0.000	0.000
60	A	534	LEU	0	0.031	-0.180	4.492	0.523	0.519	-0.001	-0.003	0.008	0.000
61	A	534	LEU	0	-0.112	0.128	3.379	0.226	0.088	0.034	0.299	-0.195	0.001
62	A	535	ARG	0	0.184	-0.031	4.084	0.114	0.326	-0.001	-0.086	-0.125	0.000
63	A	535	ARG	1	0.778	1.053	5.184	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	536	LYS	0	0.077	-0.082	2.192	0.669	-0.762	7.560	-3.779	-2.349	-0.024
65	A	536	LYS	1	0.817	1.029	3.834	-2.468	-2.326	0.000	-0.055	-0.087	0.000
66	A	537	LYS	0	0.055	-0.095	2.761	-3.480	-2.844	0.257	-0.277	-0.616	0.002
67	A	537	LYS	1	0.904	1.070	2.687	-9.622	-7.782	1.548	-1.551	-1.837	0.021
68	A	538	ASP	0	0.003	-0.098	4.429	-1.543	-1.547	0.000	-0.027	0.031	0.000
69	A	538	ASP	-1	-0.878	-0.798	6.183	4.164	4.164	0.000	0.000	0.000	0.000
70	A	539	ASP	0	0.056	-0.137	6.324	-0.580	-0.580	0.000	0.000	0.000	0.000
71	A	539	ASP	-1	-0.978	-0.858	7.758	0.744	0.744	0.000	0.000	0.000	0.000
72	A	540	LYS	0	0.049	-0.146	7.271	-0.151	-0.151	0.000	0.000	0.000	0.000
73	A	540	LYS	1	0.888	1.071	6.138	-2.400	-2.400	0.000	0.000	0.000	0.000
74	A	541	GLY	0	0.038	-0.067	8.722	-0.302	-0.302	0.000	0.000	0.000	0.000
75	A	542	LYS	0	0.048	0.002	7.921	-0.182	-0.182	0.000	0.000	0.000	0.000
76	A	542	LYS	1	0.857	1.050	7.013	0.841	0.841	0.000	0.000	0.000	0.000
77	A	543	VAL	0	0.100	-0.127	6.437	-0.169	-0.169	0.000	0.000	0.000	0.000
78	A	543	VAL	0	-0.063	0.138	7.873	0.004	0.004	0.000	0.000	0.000	0.000
79	A	544	ARG	0	0.053	-0.095	7.320	0.380	0.380	0.000	0.000	0.000	0.000
80	A	544	ARG	1	0.693	0.956	4.698	4.542	4.616	-0.001	-0.032	-0.041	0.000
81	A	545	VAL	0	0.095	-0.091	8.192	-0.460	-0.460	0.000	0.000	0.000	0.000
82	A	545	VAL	0	-0.052	0.108	11.711	0.051	0.051	0.000	0.000	0.000	0.000
83	A	546	LEU	0	0.143	-0.108	9.052	0.231	0.231	0.000	0.000	0.000	0.000
84	A	546	LEU	0	-0.168	0.083	7.971	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	547	CYS	0	0.111	-0.102	10.233	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	547	CYS	0	-0.147	0.103	14.242	0.041	0.041	0.000	0.000	0.000	0.000
87	A	548	ARG	0	0.148	-0.066	13.303	0.102	0.102	0.000	0.000	0.000	0.000
88	A	548	ARG	1	0.797	1.041	10.244	1.463	1.463	0.000	0.000	0.000	0.000
89	A	549	SER	0	-0.004	-0.046	14.444	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	549	SER	0	0.042	0.038	19.255	0.008	0.008	0.000	0.000	0.000	0.000
91	A	550	GLU	0	0.158	-0.059	18.029	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	550	GLU	-1	-1.053	-0.818	20.732	-0.554	-0.554	0.000	0.000	0.000	0.000
93	A	551	GLY	0	0.009	-0.114	19.873	0.055	0.055	0.000	0.000	0.000	0.000
94	A	552	MET	0	0.121	0.019	20.897	0.032	0.032	0.000	0.000	0.000	0.000
95	A	552	MET	0	-0.070	0.117	21.266	0.015	0.015	0.000	0.000	0.000	0.000
96	A	553	GLY	0	-0.089	-0.145	16.506	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	554	HIS	0	0.180	0.019	16.251	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	554	HIS	0	-0.106	0.098	19.414	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	555	VAL	0	0.048	-0.108	14.701	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	555	VAL	0	-0.089	0.081	12.994	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	556	LEU	0	0.064	-0.070	15.479	0.078	0.078	0.000	0.000	0.000	0.000
102	A	556	LEU	0	-0.079	0.083	17.084	0.012	0.012	0.000	0.000	0.000	0.000
103	A	557	LEU	0	0.136	-0.112	14.955	0.098	0.098	0.000	0.000	0.000	0.000
104	A	557	LEU	0	-0.112	0.111	14.643	0.008	0.008	0.000	0.000	0.000	0.000
105	A	558	ASN	0	0.108	-0.060	11.641	-0.177	-0.177	0.000	0.000	0.000	0.000
106	A	558	ASN	0	-0.100	0.061	10.260	-0.255	-0.255	0.000	0.000	0.000	0.000
107	A	559	THR	0	0.005	-0.066	11.892	0.094	0.094	0.000	0.000	0.000	0.000
108	A	559	THR	0	-0.006	0.068	14.204	0.026	0.026	0.000	0.000	0.000	0.000
109	A	560	SER	0	0.144	-0.065	11.252	-0.248	-0.248	0.000	0.000	0.000	0.000
110	A	560	SER	0	-0.041	0.089	12.133	0.019	0.019	0.000	0.000	0.000	0.000
111	A	561	VAL	0	0.039	-0.130	11.663	0.062	0.062	0.000	0.000	0.000	0.000
112	A	561	VAL	0	-0.093	0.127	11.521	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	562	VAL	0	0.077	-0.101	13.509	0.044	0.044	0.000	0.000	0.000	0.000
114	A	562	VAL	0	-0.095	0.105	16.670	0.007	0.007	0.000	0.000	0.000	0.000
115	A	563	LYS	0	0.159	-0.102	16.736	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	563	LYS	1	0.781	1.018	16.956	0.019	0.019	0.000	0.000	0.000	0.000
117	A	564	SER	0	-0.006	-0.094	17.937	0.013	0.013	0.000	0.000	0.000	0.000
118	A	564	SER	0	-0.021	0.084	21.662	0.004	0.004	0.000	0.000	0.000	0.000
119	A	565	PHE	0	0.032	-0.103	19.953	0.031	0.031	0.000	0.000	0.000	0.000
120	A	565	PHE	0	-0.035	0.120	19.422	0.001	0.001	0.000	0.000	0.000	0.000
121	A	566	LYS	0	0.077	-0.123	20.204	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	566	LYS	1	0.921	1.090	23.375	0.177	0.177	0.000	0.000	0.000	0.000
123	A	567	TYR	0	0.020	-0.065	18.841	0.014	0.014	0.000	0.000	0.000	0.000
124	A	567	TYR	0	-0.057	0.137	16.915	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	568	GLN	0	0.093	-0.089	20.378	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	568	GLN	0	-0.097	0.058	23.715	0.004	0.004	0.000	0.000	0.000	0.000
127	A	569	PRO	0	0.054	-0.077	23.056	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	570	ILE	0	0.098	-0.040	25.174	0.014	0.014	0.000	0.000	0.000	0.000
129	A	570	ILE	0	-0.123	0.118	26.648	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	571	ASP	0	0.007	-0.132	27.972	0.008	0.008	0.000	0.000	0.000	0.000
131	A	571	ASP	-1	-0.839	-0.780	31.667	-0.200	-0.200	0.000	0.000	0.000	0.000
132	A	572	ALA	0	0.063	-0.097	29.393	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	572	ALA	0	-0.002	0.109	32.301	0.003	0.003	0.000	0.000	0.000	0.000
134	A	573	ASP	0	0.053	-0.132	31.206	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	573	ASP	-1	-0.937	-0.799	33.525	-0.159	-0.159	0.000	0.000	0.000	0.000
136	A	574	ASN	0	-0.044	-0.123	29.424	0.001	0.001	0.000	0.000	0.000	0.000
137	A	574	ASN	0	-0.108	0.053	28.719	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	575	GLU	0	0.199	-0.097	26.395	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	575	GLU	-1	-0.890	-0.819	25.034	-0.227	-0.227	0.000	0.000	0.000	0.000
140	A	576	ASN	0	0.072	-0.099	23.942	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	576	ASN	0	-0.092	0.084	24.836	0.019	0.019	0.000	0.000	0.000	0.000
142	A	577	LEU	0	0.065	-0.112	23.897	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	577	LEU	0	-0.106	0.103	25.389	0.001	0.001	0.000	0.000	0.000	0.000
144	A	578	ILE	0	0.087	-0.089	20.851	0.049	0.049	0.000	0.000	0.000	0.000
145	A	578	ILE	0	-0.098	0.101	19.357	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	579	LYS	0	0.156	-0.089	22.116	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	579	LYS	1	0.841	1.075	24.134	0.262	0.262	0.000	0.000	0.000	0.000
148	A	580	TRP	0	0.063	-0.093	19.213	0.012	0.012	0.000	0.000	0.000	0.000
149	A	580	TRP	0	-0.090	0.086	13.948	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	581	PRO	0	0.011	-0.111	20.217	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	582	ILE	0	0.070	0.008	19.583	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	582	ILE	0	-0.093	0.103	17.355	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	583	ILE	0	0.163	-0.106	20.212	0.030	0.030	0.000	0.000	0.000	0.000
154	A	583	ILE	0	-0.131	0.110	21.228	0.002	0.002	0.000	0.000	0.000	0.000
155	A	584	THR	0	-0.014	-0.096	21.028	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	584	THR	0	-0.058	0.037	22.449	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	585	ASP	0	0.023	-0.071	23.483	0.021	0.021	0.000	0.000	0.000	0.000
158	A	585	ASP	-1	-0.864	-0.817	25.874	-0.285	-0.285	0.000	0.000	0.000	0.000
159	A	586	GLY	0	0.043	-0.104	24.966	0.020	0.020	0.000	0.000	0.000	0.000
160	A	587	LYS	0	0.066	0.015	26.583	0.019	0.019	0.000	0.000	0.000	0.000
161	A	587	LYS	1	0.768	0.975	27.233	0.261	0.261	0.000	0.000	0.000	0.000
162	A	588	LEU	0	0.098	-0.087	25.081	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	588	LEU	0	-0.106	0.097	23.772	0.003	0.003	0.000	0.000	0.000	0.000
164	A	589	GLU	0	0.020	-0.117	24.356	0.025	0.025	0.000	0.000	0.000	0.000
165	A	589	GLU	-1	-0.879	-0.773	23.570	-0.363	-0.363	0.000	0.000	0.000	0.000
166	A	590	THR	0	0.027	-0.105	23.562	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	590	THR	0	-0.033	0.082	23.855	0.009	0.009	0.000	0.000	0.000	0.000
168	A	591	PHE	0	0.089	-0.081	21.299	0.037	0.037	0.000	0.000	0.000	0.000
169	A	591	PHE	0	-0.065	0.098	19.323	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	592	ILE	0	0.083	-0.139	22.645	0.002	0.002	0.000	0.000	0.000	0.000
171	A	592	ILE	0	-0.099	0.129	24.249	0.004	0.004	0.000	0.000	0.000	0.000
172	A	593	ILE	0	0.097	-0.090	19.288	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	593	ILE	0	-0.089	0.116	16.735	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	594	LYS	0	0.112	-0.076	20.706	0.022	0.022	0.000	0.000	0.000	0.000
175	A	594	LYS	1	0.865	1.041	23.862	0.318	0.318	0.000	0.000	0.000	0.000
176	A	595	VAL	0	0.055	-0.079	21.036	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	595	VAL	0	-0.055	0.130	18.947	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	596	LYS	0	0.005	-0.118	22.053	0.037	0.037	0.000	0.000	0.000	0.000
179	A	596	LYS	1	0.751	0.971	20.550	0.478	0.478	0.000	0.000	0.000	0.000
180	A	597	GLN	0	0.113	-0.104	23.806	0.028	0.028	0.000	0.000	0.000	0.000
181	A	597	GLN	0	-0.063	0.120	24.259	0.011	0.011	0.000	0.000	0.000	0.000
182	A	598	LYS	0	0.100	-0.095	23.913	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	598	LYS	1	0.781	1.069	27.479	0.218	0.218	0.000	0.000	0.000	0.000
184	A	599	ALA	0	0.078	-0.081	24.270	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	599	ALA	0	-0.048	0.085	24.259	0.005	0.005	0.000	0.000	0.000	0.000
186	A	600	ASP	0	0.038	-0.144	20.284	0.007	0.007	0.000	0.000	0.000	0.000
187	A	600	ASP	-1	-0.887	-0.800	20.033	-0.429	-0.429	0.000	0.000	0.000	0.000
188	A	601	GLY	0	-0.008	-0.082	19.416	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	602	ARG	0	0.138	0.029	20.670	-0.027	-0.027	0.000	0.000	0.000	0.000
190	A	602	ARG	1	0.770	1.010	23.134	0.226	0.226	0.000	0.000	0.000	0.000
191	A	603	ARG	0	0.094	-0.085	18.860	0.024	0.024	0.000	0.000	0.000	0.000
192	A	603	ARG	1	0.862	1.064	16.973	0.363	0.363	0.000	0.000	0.000	0.000
193	A	604	LEU	0	0.063	-0.101	15.882	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	604	LEU	0	-0.081	0.109	14.505	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	605	VAL	0	0.059	-0.101	16.326	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	605	VAL	0	-0.064	0.107	20.468	0.008	0.008	0.000	0.000	0.000	0.000
197	A	606	GLY	0	-0.009	-0.116	18.270	0.020	0.020	0.000	0.000	0.000	0.000
198	A	607	ALA	0	0.139	0.036	14.130	0.082	0.082	0.000	0.000	0.000	0.000
199	A	607	ALA	0	-0.104	0.096	13.057	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	608	VAL	0	0.060	-0.107	13.581	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	608	VAL	0	-0.100	0.088	13.568	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	609	ALA	0	0.104	-0.074	14.731	0.016	0.016	0.000	0.000	0.000	0.000
203	A	609	ALA	0	-0.034	0.072	18.746	0.008	0.008	0.000	0.000	0.000	0.000
204	A	610	ASP	0	-0.015	-0.103	15.389	0.058	0.058	0.000	0.000	0.000	0.000
205	A	610	ASP	-1	-0.944	-0.860	13.432	-0.102	-0.102	0.000	0.000	0.000	0.000
206	A	611	ALA	0	0.130	-0.078	11.478	0.146	0.146	0.000	0.000	0.000	0.000
207	A	611	ALA	0	-0.097	0.090	10.665	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	612	GLN	0	0.035	-0.146	12.369	0.076	0.076	0.000	0.000	0.000	0.000
209	A	612	GLN	0	-0.129	0.068	15.288	0.012	0.012	0.000	0.000	0.000	0.000
210	A	613	GLN	0	0.036	-0.089	15.033	0.051	0.051	0.000	0.000	0.000	0.000
211	A	613	GLN	0	-0.093	0.073	17.212	0.023	0.023	0.000	0.000	0.000	0.000
212	A	614	ALA	0	0.095	-0.081	12.972	0.035	0.035	0.000	0.000	0.000	0.000
213	A	614	ALA	0	-0.077	0.102	12.308	0.012	0.012	0.000	0.000	0.000	0.000
214	A	615	MET	0	-0.106	-0.132	12.886	0.120	0.120	0.000	0.000	0.000	0.000
215	A	615	MET	0	-0.026	0.023	11.782	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:503:GLU)