FMO DATABASE

FMODB ID: 89YZY

Calculation Name: 1SUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SUU

Chain ID: A

ChEMBL ID:

UniProt ID: O51396

Base Structure: X-ray

Registration Date: 2023-09-24

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4372322.995447
FMO2-HF: Nuclear repulsion	4257871.451977
FMO2-HF: Total energy	-114451.54347
FMO2-MP2: Total energy	-114788.097447

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:506:GLU)

Summations of interaction energy for fragment #1(A:506: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.
-88.15	-84.301	2.487	-2.285	-4.051	0

Interaction energy analysis for fragmet #1(A:506:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / q_NPA : -0.932

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	508	ILE	0	-0.015	-0.014	3.447	-2.589	-0.918	-0.005	-0.751	-0.915	0.002
4	A	509	VAL	0	-0.016	-0.010	6.009	-0.510	-0.510	0.000	0.000	0.000	0.000
5	A	510	VAL	0	-0.013	-0.006	9.237	-0.417	-0.417	0.000	0.000	0.000	0.000
6	A	511	MET	0	-0.029	-0.027	11.667	-0.713	-0.713	0.000	0.000	0.000	0.000
7	A	512	LEU	0	0.034	0.020	15.357	0.059	0.059	0.000	0.000	0.000	0.000
8	A	513	THR	0	-0.040	-0.040	18.517	-0.120	-0.120	0.000	0.000	0.000	0.000
9	A	514	LYS	1	0.820	0.891	21.828	-10.267	-10.267	0.000	0.000	0.000	0.000
10	A	515	LYS	1	0.815	0.903	25.110	-10.153	-10.153	0.000	0.000	0.000	0.000
11	A	516	GLY	0	0.017	0.015	22.284	-0.100	-0.100	0.000	0.000	0.000	0.000
12	A	517	PHE	0	-0.003	-0.005	20.088	0.292	0.292	0.000	0.000	0.000	0.000
13	A	518	LEU	0	0.002	-0.003	15.025	0.279	0.279	0.000	0.000	0.000	0.000
14	A	519	LYS	1	0.865	0.935	13.072	-16.719	-16.719	0.000	0.000	0.000	0.000
15	A	520	ARG	1	0.822	0.905	5.578	-24.340	-24.340	0.000	0.000	0.000	0.000
16	A	521	LEU	0	0.019	0.013	8.840	-1.266	-1.266	0.000	0.000	0.000	0.000
17	A	522	SER	0	0.069	0.041	5.091	1.057	1.060	-0.001	-0.004	0.002	0.000
18	A	523	GLN	0	0.031	-0.007	6.313	-5.776	-5.776	0.000	0.000	0.000	0.000
19	A	524	ASN	0	0.005	-0.002	6.308	-2.010	-2.010	0.000	0.000	0.000	0.000
20	A	525	GLU	-1	-0.872	-0.943	9.372	19.364	19.364	0.000	0.000	0.000	0.000
21	A	526	TYR	0	-0.017	0.001	11.043	-2.011	-2.011	0.000	0.000	0.000	0.000
22	A	527	LYS	1	0.858	0.933	12.933	-19.321	-19.321	0.000	0.000	0.000	0.000
23	A	528	LEU	0	-0.020	0.009	15.565	-0.866	-0.866	0.000	0.000	0.000	0.000
24	A	529	GLN	0	-0.029	-0.015	17.064	-1.504	-1.504	0.000	0.000	0.000	0.000
25	A	530	GLY	0	0.004	0.017	20.777	0.283	0.283	0.000	0.000	0.000	0.000
26	A	531	THR	0	-0.004	-0.007	23.817	0.165	0.165	0.000	0.000	0.000	0.000
27	A	532	GLY	0	0.025	0.009	25.611	-0.364	-0.364	0.000	0.000	0.000	0.000
28	A	533	GLY	0	-0.001	0.011	26.292	-0.403	-0.403	0.000	0.000	0.000	0.000
29	A	534	LYS	1	0.852	0.896	26.437	-9.427	-9.427	0.000	0.000	0.000	0.000
30	A	535	GLY	0	0.048	0.037	22.495	0.026	0.026	0.000	0.000	0.000	0.000
31	A	536	LEU	0	-0.011	-0.003	18.754	-0.621	-0.621	0.000	0.000	0.000	0.000
32	A	537	SER	0	0.021	0.001	20.123	0.252	0.252	0.000	0.000	0.000	0.000
33	A	538	SER	0	-0.009	-0.009	15.896	0.360	0.360	0.000	0.000	0.000	0.000
34	A	539	PHE	0	-0.009	-0.027	16.506	0.933	0.933	0.000	0.000	0.000	0.000
35	A	540	ASP	-1	-0.900	-0.919	18.860	10.944	10.944	0.000	0.000	0.000	0.000
36	A	541	LEU	0	-0.008	0.003	21.792	0.100	0.100	0.000	0.000	0.000	0.000
37	A	542	ASN	0	-0.008	-0.016	24.285	-0.280	-0.280	0.000	0.000	0.000	0.000
38	A	543	ASP	-1	-0.854	-0.939	27.418	9.289	9.289	0.000	0.000	0.000	0.000
39	A	544	GLY	0	-0.025	-0.003	30.231	-0.099	-0.099	0.000	0.000	0.000	0.000
40	A	545	ASP	-1	-0.795	-0.879	24.359	11.220	11.220	0.000	0.000	0.000	0.000
41	A	546	GLU	-1	-0.839	-0.904	25.006	10.412	10.412	0.000	0.000	0.000	0.000
42	A	547	ILE	0	-0.040	-0.020	18.895	0.193	0.193	0.000	0.000	0.000	0.000
43	A	548	VAL	0	-0.007	-0.010	21.616	-0.395	-0.395	0.000	0.000	0.000	0.000
44	A	549	ILE	0	-0.010	0.001	17.682	0.087	0.087	0.000	0.000	0.000	0.000
45	A	550	ALA	0	0.006	0.003	15.984	0.215	0.215	0.000	0.000	0.000	0.000
46	A	551	LEU	0	-0.024	0.002	13.170	-0.454	-0.454	0.000	0.000	0.000	0.000
47	A	552	CYS	0	-0.028	0.003	9.695	0.339	0.339	0.000	0.000	0.000	0.000
48	A	553	VAL	0	-0.023	-0.014	8.064	-1.106	-1.106	0.000	0.000	0.000	0.000
49	A	554	ASN	0	0.039	0.008	2.232	-5.546	-5.535	2.256	-0.748	-1.519	0.002
50	A	555	THR	0	0.002	-0.018	3.093	-5.140	-3.410	0.238	-0.751	-1.217	-0.004
51	A	556	HIS	0	-0.002	-0.011	3.960	-7.135	-6.804	0.000	-0.028	-0.302	0.000
52	A	557	ASP	-1	-0.824	-0.886	7.242	28.891	28.891	0.000	0.000	0.000	0.000
53	A	558	TYR	0	-0.025	-0.016	9.409	-1.470	-1.470	0.000	0.000	0.000	0.000
54	A	559	LEU	0	-0.021	-0.021	11.369	0.469	0.469	0.000	0.000	0.000	0.000
55	A	560	PHE	0	0.033	0.004	14.747	-1.016	-1.016	0.000	0.000	0.000	0.000
56	A	561	MET	0	-0.012	-0.002	17.946	0.405	0.405	0.000	0.000	0.000	0.000
57	A	562	ILE	0	-0.009	-0.011	20.445	-0.484	-0.484	0.000	0.000	0.000	0.000
58	A	563	SER	0	-0.004	-0.025	24.221	0.040	0.040	0.000	0.000	0.000	0.000
59	A	564	ASN	0	0.016	0.000	26.923	0.061	0.061	0.000	0.000	0.000	0.000
60	A	565	GLU	-1	-0.855	-0.902	30.223	8.818	8.818	0.000	0.000	0.000	0.000
61	A	566	GLY	0	-0.013	-0.010	29.998	-0.171	-0.171	0.000	0.000	0.000	0.000
62	A	567	LYS	1	0.756	0.858	27.873	-9.493	-9.493	0.000	0.000	0.000	0.000
63	A	568	LEU	0	-0.041	-0.006	22.607	0.283	0.283	0.000	0.000	0.000	0.000
64	A	569	TYR	0	-0.005	-0.039	21.618	-0.201	-0.201	0.000	0.000	0.000	0.000
65	A	570	LEU	0	-0.033	-0.029	16.832	0.291	0.291	0.000	0.000	0.000	0.000
66	A	571	ILE	0	0.003	0.034	14.264	-0.629	-0.629	0.000	0.000	0.000	0.000
67	A	572	ASN	0	-0.018	-0.021	10.634	-0.839	-0.839	0.000	0.000	0.000	0.000
68	A	573	ALA	0	0.020	0.003	7.965	-0.748	-0.748	0.000	0.000	0.000	0.000
69	A	574	TYR	0	-0.012	-0.013	7.294	-0.116	-0.116	0.000	0.000	0.000	0.000
70	A	575	GLU	-1	-0.891	-0.942	8.794	16.255	16.255	0.000	0.000	0.000	0.000
71	A	576	ILE	0	-0.029	-0.002	10.535	-1.156	-1.156	0.000	0.000	0.000	0.000
72	A	577	LYS	1	0.863	0.914	9.966	-12.722	-12.722	0.000	0.000	0.000	0.000
73	A	578	ASP	-1	-0.846	-0.910	6.381	25.073	25.073	0.000	0.000	0.000	0.000
74	A	586	GLN	0	0.018	0.017	14.625	0.558	0.558	0.000	0.000	0.000	0.000
75	A	587	ASN	0	0.004	0.009	18.175	0.107	0.107	0.000	0.000	0.000	0.000
76	A	588	ILE	0	0.035	0.003	18.275	0.243	0.243	0.000	0.000	0.000	0.000
77	A	589	SER	0	0.000	-0.019	20.168	0.079	0.079	0.000	0.000	0.000	0.000
78	A	590	GLU	-1	-0.848	-0.909	19.435	12.828	12.828	0.000	0.000	0.000	0.000
79	A	591	LEU	0	-0.077	-0.033	15.254	0.297	0.297	0.000	0.000	0.000	0.000
80	A	592	ILE	0	-0.036	-0.016	19.646	0.074	0.074	0.000	0.000	0.000	0.000
81	A	593	ASN	0	-0.028	-0.014	22.554	-0.338	-0.338	0.000	0.000	0.000	0.000
82	A	594	LEU	0	-0.029	-0.005	23.788	-0.142	-0.142	0.000	0.000	0.000	0.000
83	A	595	GLY	0	0.010	-0.007	27.396	-0.226	-0.226	0.000	0.000	0.000	0.000
84	A	596	ASP	-1	-0.897	-0.948	30.337	8.494	8.494	0.000	0.000	0.000	0.000
85	A	597	GLN	0	-0.055	-0.031	32.348	0.038	0.038	0.000	0.000	0.000	0.000
86	A	598	GLU	-1	-0.737	-0.801	28.272	10.306	10.306	0.000	0.000	0.000	0.000
87	A	599	GLU	-1	-0.804	-0.893	26.087	10.417	10.417	0.000	0.000	0.000	0.000
88	A	600	ILE	0	-0.026	-0.022	20.688	-0.099	-0.099	0.000	0.000	0.000	0.000
89	A	601	LEU	0	-0.017	0.000	23.901	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	602	THR	0	-0.018	-0.018	22.208	0.398	0.398	0.000	0.000	0.000	0.000
91	A	603	ILE	0	0.018	0.002	16.124	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	604	LYS	1	0.787	0.915	14.987	-18.495	-18.495	0.000	0.000	0.000	0.000
93	A	605	ASN	0	-0.019	-0.016	9.923	-2.142	-2.142	0.000	0.000	0.000	0.000
94	A	606	SER	0	-0.008	-0.031	12.787	-0.733	-0.733	0.000	0.000	0.000	0.000
95	A	607	LYS	1	0.986	1.001	8.687	-31.342	-31.342	0.000	0.000	0.000	0.000
96	A	608	ASP	-1	-0.796	-0.893	11.176	18.868	18.868	0.000	0.000	0.000	0.000
97	A	609	LEU	0	-0.063	-0.008	14.299	-0.452	-0.452	0.000	0.000	0.000	0.000
98	A	610	THR	0	0.040	0.005	17.138	-0.239	-0.239	0.000	0.000	0.000	0.000
99	A	611	ASP	-1	-0.847	-0.930	19.839	12.869	12.869	0.000	0.000	0.000	0.000
100	A	612	ASP	-1	-0.874	-0.920	20.324	15.092	15.092	0.000	0.000	0.000	0.000
101	A	613	ALA	0	-0.009	0.010	18.860	-0.183	-0.183	0.000	0.000	0.000	0.000
102	A	614	TYR	0	-0.053	-0.063	20.851	-0.559	-0.559	0.000	0.000	0.000	0.000
103	A	615	LEU	0	-0.003	0.010	20.572	0.615	0.615	0.000	0.000	0.000	0.000
104	A	616	LEU	0	-0.042	-0.032	22.561	-0.808	-0.808	0.000	0.000	0.000	0.000
105	A	617	LEU	0	0.031	0.010	23.581	0.407	0.407	0.000	0.000	0.000	0.000
106	A	618	THR	0	-0.010	-0.001	26.135	-0.237	-0.237	0.000	0.000	0.000	0.000
107	A	619	THR	0	-0.060	-0.052	28.587	0.145	0.145	0.000	0.000	0.000	0.000
108	A	620	ALA	0	0.070	0.039	31.256	-0.083	-0.083	0.000	0.000	0.000	0.000
109	A	621	SER	0	-0.048	-0.069	33.131	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	622	GLY	0	0.019	0.006	34.281	-0.218	-0.218	0.000	0.000	0.000	0.000
111	A	623	LYS	1	0.786	0.890	33.567	-8.412	-8.412	0.000	0.000	0.000	0.000
112	A	624	ILE	0	0.021	0.012	27.947	0.252	0.252	0.000	0.000	0.000	0.000
113	A	625	ALA	0	-0.036	-0.019	29.315	-0.434	-0.434	0.000	0.000	0.000	0.000
114	A	626	ARG	1	0.850	0.936	26.572	-10.402	-10.402	0.000	0.000	0.000	0.000
115	A	627	PHE	0	0.028	0.013	25.613	-0.525	-0.525	0.000	0.000	0.000	0.000
116	A	628	GLU	-1	-0.751	-0.862	24.654	11.794	11.794	0.000	0.000	0.000	0.000
117	A	629	SER	0	-0.014	-0.011	19.602	0.132	0.132	0.000	0.000	0.000	0.000
118	A	630	THR	0	0.033	0.009	21.548	0.207	0.207	0.000	0.000	0.000	0.000
119	A	631	ASP	-1	-0.863	-0.919	23.080	10.893	10.893	0.000	0.000	0.000	0.000
120	A	632	PHE	0	-0.049	-0.020	22.031	-0.409	-0.409	0.000	0.000	0.000	0.000
121	A	633	LYS	1	0.842	0.906	17.558	-15.912	-15.912	0.000	0.000	0.000	0.000
122	A	634	ALA	0	0.002	0.002	21.959	0.132	0.132	0.000	0.000	0.000	0.000
123	A	635	VAL	0	0.071	0.038	23.073	-0.415	-0.415	0.000	0.000	0.000	0.000
124	A	636	LYS	1	0.946	0.979	24.725	-10.176	-10.176	0.000	0.000	0.000	0.000
125	A	637	SER	0	-0.083	-0.083	26.362	-0.389	-0.389	0.000	0.000	0.000	0.000
126	A	638	ARG	1	0.830	0.928	17.376	-14.743	-14.743	0.000	0.000	0.000	0.000
127	A	639	GLY	0	0.104	0.053	23.665	0.356	0.356	0.000	0.000	0.000	0.000
128	A	640	VAL	0	-0.043	-0.006	26.345	-0.443	-0.443	0.000	0.000	0.000	0.000
129	A	641	ILE	0	0.008	0.010	28.585	0.294	0.294	0.000	0.000	0.000	0.000
130	A	642	VAL	0	-0.005	0.010	26.619	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	643	ILE	0	-0.014	-0.015	29.563	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	644	LYS	1	0.888	0.952	31.879	-7.732	-7.732	0.000	0.000	0.000	0.000
133	A	645	LEU	0	0.012	0.006	31.790	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	646	ASN	0	-0.043	-0.044	35.736	-0.324	-0.324	0.000	0.000	0.000	0.000
135	A	647	ASP	-1	-0.765	-0.881	38.343	7.498	7.498	0.000	0.000	0.000	0.000
136	A	648	LYS	1	0.843	0.899	37.971	-7.335	-7.335	0.000	0.000	0.000	0.000
137	A	649	ASP	-1	-0.767	-0.810	34.571	9.131	9.131	0.000	0.000	0.000	0.000
138	A	650	PHE	0	0.011	-0.007	29.582	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	651	VAL	0	0.023	0.000	26.236	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	652	THR	0	-0.030	-0.002	27.498	0.188	0.188	0.000	0.000	0.000	0.000
141	A	653	SER	0	-0.021	-0.029	23.257	0.521	0.521	0.000	0.000	0.000	0.000
142	A	654	ALA	0	0.047	0.012	20.756	-0.451	-0.451	0.000	0.000	0.000	0.000
143	A	655	GLU	-1	-0.747	-0.840	18.590	16.937	16.937	0.000	0.000	0.000	0.000
144	A	656	ILE	0	-0.031	-0.011	16.387	-0.536	-0.536	0.000	0.000	0.000	0.000
145	A	657	VAL	0	-0.050	-0.020	18.961	0.316	0.316	0.000	0.000	0.000	0.000
146	A	658	PHE	0	0.023	0.013	16.448	-0.124	-0.124	0.000	0.000	0.000	0.000
147	A	659	LYS	1	0.805	0.880	22.147	-12.691	-12.691	0.000	0.000	0.000	0.000
148	A	660	ASP	-1	-0.866	-0.919	25.398	10.666	10.666	0.000	0.000	0.000	0.000
149	A	661	GLU	-1	-0.720	-0.807	20.636	15.341	15.341	0.000	0.000	0.000	0.000
150	A	662	LYS	1	0.845	0.905	25.188	-10.875	-10.875	0.000	0.000	0.000	0.000
151	A	663	VAL	0	0.007	-0.003	24.030	0.642	0.642	0.000	0.000	0.000	0.000
152	A	664	ILE	0	0.022	0.005	24.694	-0.602	-0.602	0.000	0.000	0.000	0.000
153	A	665	CYS	0	-0.034	-0.006	26.854	0.214	0.214	0.000	0.000	0.000	0.000
154	A	666	LEU	0	0.012	-0.007	27.124	-0.237	-0.237	0.000	0.000	0.000	0.000
155	A	667	SER	0	-0.025	-0.051	30.158	0.087	0.087	0.000	0.000	0.000	0.000
156	A	668	LYS	1	0.882	0.938	32.016	-9.416	-9.416	0.000	0.000	0.000	0.000
157	A	669	LYS	1	0.804	0.892	32.989	-7.866	-7.866	0.000	0.000	0.000	0.000
158	A	670	GLY	0	0.017	0.014	32.972	-0.166	-0.166	0.000	0.000	0.000	0.000
159	A	671	SER	0	-0.037	-0.015	34.060	-0.136	-0.136	0.000	0.000	0.000	0.000
160	A	672	ALA	0	0.023	-0.004	31.054	0.269	0.269	0.000	0.000	0.000	0.000
161	A	673	PHE	0	-0.054	-0.025	31.939	-0.366	-0.366	0.000	0.000	0.000	0.000
162	A	674	ILE	0	0.031	0.028	28.530	0.341	0.341	0.000	0.000	0.000	0.000
163	A	675	PHE	0	0.019	-0.003	30.168	-0.445	-0.445	0.000	0.000	0.000	0.000
164	A	676	ASN	0	0.012	-0.005	29.122	0.533	0.533	0.000	0.000	0.000	0.000
165	A	677	SER	0	0.028	0.004	26.266	-0.289	-0.289	0.000	0.000	0.000	0.000
166	A	678	ARG	1	0.862	0.917	28.280	-9.911	-9.911	0.000	0.000	0.000	0.000
167	A	679	ASP	-1	-0.843	-0.932	30.466	9.210	9.210	0.000	0.000	0.000	0.000
168	A	680	VAL	0	-0.074	-0.014	29.722	-0.425	-0.425	0.000	0.000	0.000	0.000
169	A	681	ARG	1	0.956	0.985	31.634	-8.101	-8.101	0.000	0.000	0.000	0.000
170	A	682	LEU	0	0.049	0.037	28.927	0.106	0.106	0.000	0.000	0.000	0.000
171	A	683	THR	0	-0.107	-0.065	30.859	-0.459	-0.459	0.000	0.000	0.000	0.000
172	A	684	ASN	0	0.108	0.050	30.925	0.489	0.489	0.000	0.000	0.000	0.000
173	A	685	ARG	1	0.936	0.960	30.062	-9.694	-9.694	0.000	0.000	0.000	0.000
174	A	686	GLY	0	-0.005	0.000	31.608	-0.281	-0.281	0.000	0.000	0.000	0.000
175	A	687	THR	0	-0.017	0.004	32.194	-0.426	-0.426	0.000	0.000	0.000	0.000
176	A	688	GLN	0	0.066	0.044	34.505	0.028	0.028	0.000	0.000	0.000	0.000
177	A	689	GLY	0	0.054	0.042	33.836	0.022	0.022	0.000	0.000	0.000	0.000
178	A	690	VAL	0	-0.071	-0.028	34.070	-0.393	-0.393	0.000	0.000	0.000	0.000
179	A	691	CYS	0	0.004	-0.009	34.881	0.163	0.163	0.000	0.000	0.000	0.000
180	A	692	GLY	0	0.039	0.018	32.900	0.017	0.017	0.000	0.000	0.000	0.000
181	A	693	MET	0	-0.033	-0.003	32.758	0.020	0.020	0.000	0.000	0.000	0.000
182	A	694	LYS	1	0.938	0.990	35.266	-7.465	-7.465	0.000	0.000	0.000	0.000
183	A	695	LEU	0	0.014	0.027	34.825	-0.086	-0.086	0.000	0.000	0.000	0.000
184	A	696	LYS	1	0.922	0.951	38.815	-7.770	-7.770	0.000	0.000	0.000	0.000
185	A	697	GLU	-1	-0.850	-0.928	40.802	6.934	6.934	0.000	0.000	0.000	0.000
186	A	698	GLY	0	0.046	0.016	40.749	0.035	0.035	0.000	0.000	0.000	0.000
187	A	699	ASP	-1	-0.850	-0.896	35.913	8.890	8.890	0.000	0.000	0.000	0.000
188	A	700	LEU	0	0.006	0.009	31.133	-0.096	-0.096	0.000	0.000	0.000	0.000
189	A	701	PHE	0	-0.025	-0.016	29.686	0.180	0.180	0.000	0.000	0.000	0.000
190	A	702	VAL	0	-0.001	0.013	27.771	0.115	0.115	0.000	0.000	0.000	0.000
191	A	703	LYS	1	0.851	0.903	19.844	-14.268	-14.268	0.000	0.000	0.000	0.000
192	A	704	VAL	0	0.014	0.010	24.224	-0.444	-0.444	0.000	0.000	0.000	0.000
193	A	705	LEU	0	-0.029	-0.015	21.181	0.563	0.563	0.000	0.000	0.000	0.000
194	A	706	SER	0	0.000	-0.031	19.700	-0.613	-0.613	0.000	0.000	0.000	0.000
195	A	707	VAL	0	-0.048	-0.015	21.418	0.264	0.264	0.000	0.000	0.000	0.000
196	A	708	LYS	1	0.814	0.887	16.885	-16.106	-16.106	0.000	0.000	0.000	0.000
197	A	709	GLU	-1	-0.890	-0.938	20.160	14.450	14.450	0.000	0.000	0.000	0.000
198	A	710	ASN	0	-0.062	-0.027	18.535	0.600	0.600	0.000	0.000	0.000	0.000
199	A	711	PRO	0	0.041	0.023	21.502	-0.638	-0.638	0.000	0.000	0.000	0.000
200	A	712	TYR	0	-0.055	-0.048	23.505	-0.965	-0.965	0.000	0.000	0.000	0.000
201	A	713	LEU	0	-0.002	0.015	23.394	0.594	0.594	0.000	0.000	0.000	0.000
202	A	714	LEU	0	-0.013	-0.005	21.055	-0.482	-0.482	0.000	0.000	0.000	0.000
203	A	715	ILE	0	-0.016	-0.012	24.142	0.230	0.230	0.000	0.000	0.000	0.000
204	A	716	VAL	0	0.033	0.004	23.932	-0.121	-0.121	0.000	0.000	0.000	0.000
205	A	717	SER	0	-0.023	-0.034	26.913	-0.054	-0.054	0.000	0.000	0.000	0.000
206	A	718	GLU	-1	-0.681	-0.803	28.880	9.625	9.625	0.000	0.000	0.000	0.000
207	A	719	ASN	0	-0.041	-0.024	29.888	0.158	0.158	0.000	0.000	0.000	0.000
208	A	720	GLY	0	0.027	0.014	27.583	-0.063	-0.063	0.000	0.000	0.000	0.000
209	A	721	TYR	0	-0.084	-0.056	28.226	0.009	0.009	0.000	0.000	0.000	0.000
210	A	722	GLY	0	0.024	0.013	27.045	0.262	0.262	0.000	0.000	0.000	0.000
211	A	723	LYS	1	0.720	0.853	27.793	-10.018	-10.018	0.000	0.000	0.000	0.000
212	A	724	ARG	1	0.781	0.888	23.557	-12.384	-12.384	0.000	0.000	0.000	0.000
213	A	725	LEU	0	-0.033	-0.029	27.367	-0.606	-0.606	0.000	0.000	0.000	0.000
214	A	726	ASN	0	0.049	0.035	28.025	0.184	0.184	0.000	0.000	0.000	0.000
215	A	727	MET	0	0.031	0.012	24.170	-0.530	-0.530	0.000	0.000	0.000	0.000
216	A	728	SER	0	-0.016	-0.015	28.572	-0.365	-0.365	0.000	0.000	0.000	0.000
217	A	729	LYS	1	0.811	0.887	31.958	-10.089	-10.089	0.000	0.000	0.000	0.000
218	A	730	ILE	0	-0.031	-0.012	28.656	-0.349	-0.349	0.000	0.000	0.000	0.000
219	A	731	SER	0	0.004	-0.002	32.618	0.038	0.038	0.000	0.000	0.000	0.000
220	A	732	GLU	-1	-0.792	-0.870	32.072	10.186	10.186	0.000	0.000	0.000	0.000
221	A	733	LEU	0	-0.076	-0.039	34.433	-0.375	-0.375	0.000	0.000	0.000	0.000
222	A	734	LYS	1	0.989	0.988	35.488	-7.457	-7.457	0.000	0.000	0.000	0.000
223	A	735	ARG	1	0.881	0.934	33.396	-8.826	-8.826	0.000	0.000	0.000	0.000
224	A	736	GLY	0	-0.005	0.002	35.616	-0.245	-0.245	0.000	0.000	0.000	0.000
225	A	737	ALA	0	-0.011	0.003	37.119	-0.221	-0.221	0.000	0.000	0.000	0.000
226	A	738	THR	0	-0.037	-0.050	37.115	0.055	0.055	0.000	0.000	0.000	0.000
227	A	739	GLY	0	-0.001	0.014	36.102	0.192	0.192	0.000	0.000	0.000	0.000
228	A	740	TYR	0	-0.025	-0.023	36.441	-0.326	-0.326	0.000	0.000	0.000	0.000
229	A	741	THR	0	-0.030	-0.006	36.041	0.143	0.143	0.000	0.000	0.000	0.000
230	A	742	SER	0	0.017	0.006	32.130	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	743	TYR	0	0.012	0.000	30.961	0.194	0.194	0.000	0.000	0.000	0.000
232	A	744	LYS	1	0.852	0.942	34.010	-8.125	-8.125	0.000	0.000	0.000	0.000
233	A	745	LYS	1	0.856	0.901	36.850	-7.803	-7.803	0.000	0.000	0.000	0.000
234	A	746	SER	0	0.005	-0.011	38.857	-0.049	-0.049	0.000	0.000	0.000	0.000
235	A	747	ASP	-1	-0.723	-0.819	37.410	8.086	8.086	0.000	0.000	0.000	0.000
236	A	748	LYS	1	1.013	0.999	37.876	-7.104	-7.104	0.000	0.000	0.000	0.000
237	A	749	LYS	1	0.909	0.972	36.499	-8.133	-8.133	0.000	0.000	0.000	0.000
238	A	750	ALA	0	0.033	0.026	33.481	0.155	0.155	0.000	0.000	0.000	0.000
239	A	751	GLY	0	0.043	0.048	33.260	0.280	0.280	0.000	0.000	0.000	0.000
240	A	752	SER	0	-0.087	-0.073	33.646	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	753	VAL	0	-0.021	-0.014	28.738	0.211	0.211	0.000	0.000	0.000	0.000
242	A	754	VAL	0	-0.043	-0.026	26.034	-0.255	-0.255	0.000	0.000	0.000	0.000
243	A	755	ASP	-1	-0.708	-0.830	21.356	14.456	14.456	0.000	0.000	0.000	0.000
244	A	756	ALA	0	-0.038	-0.037	23.233	-0.431	-0.431	0.000	0.000	0.000	0.000
245	A	757	ILE	0	0.001	0.018	17.898	0.444	0.444	0.000	0.000	0.000	0.000
246	A	758	ALA	0	0.024	0.020	20.097	-0.538	-0.538	0.000	0.000	0.000	0.000
247	A	759	VAL	0	-0.066	-0.038	18.362	1.030	1.030	0.000	0.000	0.000	0.000
248	A	760	SER	0	0.047	0.009	18.328	-1.081	-1.081	0.000	0.000	0.000	0.000
249	A	761	GLU	-1	-0.794	-0.875	20.550	12.478	12.478	0.000	0.000	0.000	0.000
250	A	762	ASP	-1	-0.865	-0.948	17.776	15.837	15.837	0.000	0.000	0.000	0.000
251	A	763	ASP	-1	-0.785	-0.871	15.217	20.617	20.617	0.000	0.000	0.000	0.000
252	A	764	GLU	-1	-0.783	-0.862	12.981	22.559	22.559	0.000	0.000	0.000	0.000
253	A	765	ILE	0	-0.041	-0.025	14.617	0.721	0.721	0.000	0.000	0.000	0.000
254	A	766	LEU	0	0.003	0.005	13.621	-0.144	-0.144	0.000	0.000	0.000	0.000
255	A	767	LEU	0	-0.037	-0.012	16.866	-0.476	-0.476	0.000	0.000	0.000	0.000
256	A	768	VAL	0	0.047	0.007	16.959	0.277	0.277	0.000	0.000	0.000	0.000
257	A	769	SER	0	-0.044	-0.046	20.297	-0.247	-0.247	0.000	0.000	0.000	0.000
258	A	770	LYS	1	0.893	0.933	22.521	-10.010	-10.010	0.000	0.000	0.000	0.000
259	A	771	ARG	1	0.863	0.924	24.200	-9.690	-9.690	0.000	0.000	0.000	0.000
260	A	772	SER	0	0.032	0.021	19.340	0.263	0.263	0.000	0.000	0.000	0.000
261	A	773	LYS	1	0.813	0.935	20.062	-11.340	-11.340	0.000	0.000	0.000	0.000
262	A	774	ALA	0	0.031	0.015	17.254	0.120	0.120	0.000	0.000	0.000	0.000
263	A	775	LEU	0	-0.044	-0.029	19.157	-0.300	-0.300	0.000	0.000	0.000	0.000
264	A	776	ARG	1	0.813	0.901	10.376	-25.436	-25.436	0.000	0.000	0.000	0.000
265	A	777	THR	0	-0.013	-0.043	17.233	-0.884	-0.884	0.000	0.000	0.000	0.000
266	A	778	VAL	0	0.021	0.008	17.839	0.901	0.901	0.000	0.000	0.000	0.000
267	A	779	ALA	0	0.019	0.005	19.134	-0.999	-0.999	0.000	0.000	0.000	0.000
268	A	780	GLY	0	0.052	0.021	21.053	-0.747	-0.747	0.000	0.000	0.000	0.000
269	A	781	LYS	1	0.863	0.944	21.829	-14.702	-14.702	0.000	0.000	0.000	0.000
270	A	782	VAL	0	-0.013	0.012	23.523	-0.579	-0.579	0.000	0.000	0.000	0.000
271	A	783	SER	0	0.014	0.006	26.090	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	784	GLU	-1	-0.751	-0.837	29.193	10.281	10.281	0.000	0.000	0.000	0.000
273	A	785	GLN	0	-0.018	-0.012	30.112	-0.488	-0.488	0.000	0.000	0.000	0.000
274	A	786	GLY	0	0.052	0.029	33.240	0.087	0.087	0.000	0.000	0.000	0.000
275	A	787	LYS	1	0.905	0.958	34.706	-8.649	-8.649	0.000	0.000	0.000	0.000
276	A	788	ASP	-1	-0.778	-0.889	35.766	8.183	8.183	0.000	0.000	0.000	0.000
277	A	789	ALA	0	-0.016	0.008	35.475	-0.169	-0.169	0.000	0.000	0.000	0.000
278	A	790	ARG	1	0.852	0.894	33.961	-8.454	-8.454	0.000	0.000	0.000	0.000
279	A	791	GLY	0	0.016	0.018	31.213	0.310	0.310	0.000	0.000	0.000	0.000
280	A	792	ILE	0	-0.009	-0.006	28.044	-0.422	-0.422	0.000	0.000	0.000	0.000
281	A	793	GLN	0	0.036	0.011	30.227	-0.056	-0.056	0.000	0.000	0.000	0.000
282	A	794	VAL	0	0.003	0.008	23.951	0.076	0.076	0.000	0.000	0.000	0.000
283	A	795	LEU	0	0.034	0.021	22.966	0.410	0.410	0.000	0.000	0.000	0.000
284	A	796	PHE	0	-0.043	-0.024	26.298	-0.443	-0.443	0.000	0.000	0.000	0.000
285	A	797	LEU	0	-0.007	0.002	26.115	0.293	0.293	0.000	0.000	0.000	0.000
286	A	798	ASP	-1	-0.836	-0.913	29.460	8.871	8.871	0.000	0.000	0.000	0.000
287	A	799	ASN	0	-0.018	-0.012	30.903	-0.064	-0.064	0.000	0.000	0.000	0.000
288	A	800	ASP	-1	-0.738	-0.835	26.576	11.265	11.265	0.000	0.000	0.000	0.000
289	A	801	SER	0	-0.028	-0.028	28.109	-0.339	-0.339	0.000	0.000	0.000	0.000
290	A	802	LEU	0	-0.026	-0.015	23.328	0.315	0.315	0.000	0.000	0.000	0.000
291	A	803	VAL	0	-0.056	-0.014	22.043	-0.403	-0.403	0.000	0.000	0.000	0.000
292	A	804	SER	0	-0.030	-0.019	18.646	-0.171	-0.171	0.000	0.000	0.000	0.000
293	A	805	VAL	0	-0.027	-0.029	19.533	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	806	SER	0	-0.014	-0.001	14.519	0.657	0.657	0.000	0.000	0.000	0.000
295	A	807	LYS	1	0.849	0.918	12.865	-20.315	-20.315	0.000	0.000	0.000	0.000
296	A	808	PHE	0	0.004	-0.007	9.826	0.613	0.613	0.000	0.000	0.000	0.000
297	A	809	ILE	0	-0.003	0.017	5.105	0.462	0.565	-0.001	-0.003	-0.100	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:506:GLU)