FMO DATABASE

FMODB ID: 49R6N

Calculation Name: 3SUZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SUZ

Chain ID: A

ChEMBL ID:

UniProt ID: O35431

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3794376.332396
FMO2-HF: Nuclear repulsion	3680095.767462
FMO2-HF: Total energy	-114280.564934
FMO2-MP2: Total energy	-114606.846267

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:363:GLY)

Summations of interaction energy for fragment #1(A:363:GLY)

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.
-7.893	-3.487	0.455	-2.407	-2.455	-0.012

Interaction energy analysis for fragmet #1(A:363:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.002

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	365	GLU	-1	-0.930	-0.958	3.798	-1.857	-0.133	-0.021	-0.777	-0.927	0.001
4	A	366	ASP	-1	-0.800	-0.910	3.082	-6.412	-3.974	0.094	-1.434	-1.098	-0.013
5	A	367	LEU	0	-0.074	-0.032	2.954	0.226	0.533	0.383	-0.174	-0.516	0.000
6	A	368	ILE	0	-0.024	0.001	5.794	0.382	0.382	0.000	0.000	0.000	0.000
7	A	369	ASP	-1	-0.954	-0.963	8.530	-0.373	-0.373	0.000	0.000	0.000	0.000
8	A	370	GLY	0	-0.033	-0.040	8.214	0.141	0.141	0.000	0.000	0.000	0.000
9	A	371	ILE	0	-0.017	0.003	5.561	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	372	ILE	0	0.002	-0.013	8.797	0.065	0.065	0.000	0.000	0.000	0.000
11	A	373	PHE	0	0.003	0.013	8.546	0.004	0.004	0.000	0.000	0.000	0.000
12	A	374	ALA	0	0.074	0.044	13.218	0.007	0.007	0.000	0.000	0.000	0.000
13	A	375	ALA	0	-0.029	-0.031	16.875	0.008	0.008	0.000	0.000	0.000	0.000
14	A	376	ASN	0	0.043	0.028	19.187	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	377	TYR	0	-0.032	-0.048	22.834	0.005	0.005	0.000	0.000	0.000	0.000
16	A	378	LEU	0	-0.011	-0.009	23.964	0.008	0.008	0.000	0.000	0.000	0.000
17	A	379	GLY	0	0.020	0.022	26.155	0.007	0.007	0.000	0.000	0.000	0.000
18	A	380	SER	0	0.016	-0.011	25.893	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	381	THR	0	-0.076	-0.033	28.094	0.007	0.007	0.000	0.000	0.000	0.000
20	A	382	GLN	0	0.005	0.015	29.607	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	383	LEU	0	-0.022	0.000	28.695	0.004	0.004	0.000	0.000	0.000	0.000
22	A	384	LEU	0	0.007	0.001	33.006	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	385	SER	0	0.021	-0.027	31.561	0.000	0.000	0.000	0.000	0.000	0.000
24	A	386	GLU	-1	-0.846	-0.926	32.794	-0.032	-0.032	0.000	0.000	0.000	0.000
25	A	387	ARG	1	0.884	0.918	32.651	0.034	0.034	0.000	0.000	0.000	0.000
26	A	388	ASN	0	0.011	-0.016	28.415	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	389	PRO	0	-0.036	0.008	28.984	0.003	0.003	0.000	0.000	0.000	0.000
28	A	390	SER	0	0.082	0.051	28.203	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	391	LYS	1	1.066	1.017	19.577	0.030	0.030	0.000	0.000	0.000	0.000
30	A	392	ASN	0	-0.012	-0.012	25.252	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	393	ILE	0	0.055	0.025	27.378	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	394	ARG	1	0.841	0.906	24.749	0.052	0.052	0.000	0.000	0.000	0.000
33	A	395	MET	0	0.022	0.022	24.827	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	396	MET	0	-0.022	-0.005	26.050	0.000	0.000	0.000	0.000	0.000	0.000
35	A	397	GLN	0	0.085	0.046	28.088	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	398	ALA	0	0.053	0.028	24.510	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	399	GLN	0	0.013	0.014	26.526	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	400	GLU	-1	-0.941	-0.970	28.414	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	401	ALA	0	-0.032	-0.026	27.777	0.000	0.000	0.000	0.000	0.000	0.000
40	A	402	VAL	0	0.070	0.022	25.325	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	403	SER	0	-0.051	-0.015	28.495	0.002	0.002	0.000	0.000	0.000	0.000
42	A	404	ARG	1	0.920	0.957	32.008	0.045	0.045	0.000	0.000	0.000	0.000
43	A	405	VAL	0	0.072	0.036	28.317	0.002	0.002	0.000	0.000	0.000	0.000
44	A	406	LYS	1	0.998	1.015	27.389	0.043	0.043	0.000	0.000	0.000	0.000
45	A	407	ARG	1	0.866	0.929	31.677	0.031	0.031	0.000	0.000	0.000	0.000
46	A	408	MET	0	-0.019	-0.005	33.913	0.001	0.001	0.000	0.000	0.000	0.000
47	A	409	GLN	0	0.043	0.009	30.145	0.005	0.005	0.000	0.000	0.000	0.000
48	A	410	LYS	1	0.890	0.945	33.698	0.031	0.031	0.000	0.000	0.000	0.000
49	A	411	ALA	0	0.022	0.022	36.305	0.002	0.002	0.000	0.000	0.000	0.000
50	A	412	ALA	0	-0.009	-0.021	35.301	0.001	0.001	0.000	0.000	0.000	0.000
51	A	413	LYS	1	0.980	0.990	33.456	0.037	0.037	0.000	0.000	0.000	0.000
52	A	414	ILE	0	-0.036	-0.008	37.291	0.001	0.001	0.000	0.000	0.000	0.000
53	A	415	LYS	1	0.918	0.944	38.961	0.040	0.040	0.000	0.000	0.000	0.000
54	A	416	LYS	1	0.912	0.992	35.080	0.045	0.045	0.000	0.000	0.000	0.000
55	A	417	LYS	1	0.936	0.967	39.925	0.031	0.031	0.000	0.000	0.000	0.000
56	A	418	ALA	0	-0.042	-0.013	41.887	0.001	0.001	0.000	0.000	0.000	0.000
57	A	419	ASN	0	-0.010	-0.054	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	420	SER	0	-0.046	-0.006	44.481	0.001	0.001	0.000	0.000	0.000	0.000
59	A	421	GLU	-1	-0.944	-0.972	44.358	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	422	GLY	0	-0.017	-0.001	40.970	0.000	0.000	0.000	0.000	0.000	0.000
61	A	423	ASP	-1	-0.794	-0.877	38.522	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	424	ALA	0	-0.023	0.001	34.897	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	425	GLN	0	-0.005	-0.036	29.189	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	426	THR	0	-0.076	-0.055	32.186	0.000	0.000	0.000	0.000	0.000	0.000
65	A	427	LEU	0	-0.034	0.013	26.356	0.000	0.000	0.000	0.000	0.000	0.000
66	A	428	THR	0	-0.015	-0.015	25.080	0.001	0.001	0.000	0.000	0.000	0.000
67	A	429	GLU	-1	-0.866	-0.915	22.967	-0.096	-0.096	0.000	0.000	0.000	0.000
68	A	430	VAL	0	-0.096	-0.063	19.466	0.001	0.001	0.000	0.000	0.000	0.000
69	A	431	ASP	-1	-0.799	-0.892	16.772	-0.199	-0.199	0.000	0.000	0.000	0.000
70	A	432	LEU	0	-0.067	-0.056	14.207	0.007	0.007	0.000	0.000	0.000	0.000
71	A	433	PHE	0	0.002	0.009	12.259	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	434	ILE	0	-0.025	-0.023	8.870	0.052	0.052	0.000	0.000	0.000	0.000
73	A	435	SER	0	0.057	0.035	8.979	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	436	THR	0	0.021	-0.004	8.375	0.087	0.087	0.000	0.000	0.000	0.000
75	A	437	GLN	0	0.028	0.013	10.696	0.084	0.084	0.000	0.000	0.000	0.000
76	A	438	ARG	1	0.771	0.872	13.352	0.300	0.300	0.000	0.000	0.000	0.000
77	A	439	ILE	0	0.034	0.030	13.284	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	440	LYS	1	0.896	0.958	15.226	0.242	0.242	0.000	0.000	0.000	0.000
79	A	441	VAL	0	0.020	0.023	16.684	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	442	LEU	0	-0.009	-0.014	17.660	0.011	0.011	0.000	0.000	0.000	0.000
81	A	443	ASN	0	0.009	0.004	20.983	0.000	0.000	0.000	0.000	0.000	0.000
82	A	444	ALA	0	0.059	0.037	21.406	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	445	ASP	-1	-0.879	-0.928	22.404	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	446	THR	0	-0.079	-0.047	25.645	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	447	GLN	0	-0.050	-0.027	20.413	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	448	GLU	-1	-0.957	-0.967	23.600	-0.109	-0.109	0.000	0.000	0.000	0.000
87	A	449	THR	0	-0.036	-0.030	22.074	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	450	MET	0	-0.057	-0.017	22.955	0.011	0.011	0.000	0.000	0.000	0.000
89	A	451	MET	0	-0.074	-0.044	21.608	0.010	0.010	0.000	0.000	0.000	0.000
90	A	452	ASP	-1	-0.823	-0.904	19.602	-0.214	-0.214	0.000	0.000	0.000	0.000
91	A	453	HIS	0	-0.018	-0.007	19.076	0.023	0.023	0.000	0.000	0.000	0.000
92	A	454	ALA	0	0.024	0.011	17.808	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	455	LEU	0	0.051	0.042	11.702	0.035	0.035	0.000	0.000	0.000	0.000
94	A	456	ARG	1	0.989	0.989	16.129	0.153	0.153	0.000	0.000	0.000	0.000
95	A	457	THR	0	-0.078	-0.051	18.868	0.021	0.021	0.000	0.000	0.000	0.000
96	A	458	ILE	0	-0.016	0.005	16.050	0.018	0.018	0.000	0.000	0.000	0.000
97	A	459	SER	0	-0.043	-0.028	19.592	0.007	0.007	0.000	0.000	0.000	0.000
98	A	460	TYR	0	-0.055	-0.049	20.029	0.011	0.011	0.000	0.000	0.000	0.000
99	A	461	ILE	0	0.045	0.052	14.761	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	462	ALA	0	-0.025	-0.022	17.496	0.011	0.011	0.000	0.000	0.000	0.000
101	A	463	ASP	-1	-0.862	-0.922	16.094	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	464	ILE	0	-0.055	-0.042	18.649	0.011	0.011	0.000	0.000	0.000	0.000
103	A	465	GLY	0	-0.013	0.000	21.363	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	466	ASN	0	0.020	0.013	20.292	0.003	0.003	0.000	0.000	0.000	0.000
105	A	467	ILE	0	0.003	-0.017	21.395	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	468	VAL	0	0.045	0.054	16.283	0.006	0.006	0.000	0.000	0.000	0.000
107	A	469	VAL	0	-0.056	-0.037	19.361	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	470	LEU	0	0.033	0.029	16.435	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	471	MET	0	-0.065	-0.043	20.362	0.011	0.011	0.000	0.000	0.000	0.000
110	A	472	ALA	0	0.065	0.032	21.920	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	473	ARG	1	0.859	0.912	24.118	0.070	0.070	0.000	0.000	0.000	0.000
112	A	474	ARG	1	0.865	0.932	27.332	0.059	0.059	0.000	0.000	0.000	0.000
113	A	475	ARG	1	0.937	0.973	26.474	0.088	0.088	0.000	0.000	0.000	0.000
114	A	476	MET	0	-0.038	-0.023	31.807	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	477	PRO	0	0.008	0.042	35.476	0.001	0.001	0.000	0.000	0.000	0.000
116	A	478	ARG	1	0.928	0.970	39.003	0.030	0.030	0.000	0.000	0.000	0.000
117	A	479	SER	0	0.062	0.023	40.465	0.001	0.001	0.000	0.000	0.000	0.000
118	A	480	ALA	0	-0.008	-0.002	43.334	0.001	0.001	0.000	0.000	0.000	0.000
119	A	494	GLY	0	0.045	0.012	43.708	0.000	0.000	0.000	0.000	0.000	0.000
120	A	495	LYS	1	0.875	0.932	41.341	0.029	0.029	0.000	0.000	0.000	0.000
121	A	496	LYS	1	0.838	0.969	35.426	0.030	0.030	0.000	0.000	0.000	0.000
122	A	497	GLN	0	0.057	0.004	37.946	0.000	0.000	0.000	0.000	0.000	0.000
123	A	498	TYR	0	0.042	0.036	33.076	0.001	0.001	0.000	0.000	0.000	0.000
124	A	499	LYS	1	0.938	0.969	32.905	0.046	0.046	0.000	0.000	0.000	0.000
125	A	500	MET	0	-0.011	0.026	25.906	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	501	ILE	0	-0.023	-0.026	25.495	0.006	0.006	0.000	0.000	0.000	0.000
127	A	502	CYS	0	-0.069	-0.033	25.170	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	503	HIS	0	0.081	0.082	22.073	0.012	0.012	0.000	0.000	0.000	0.000
129	A	504	VAL	0	0.006	-0.004	22.637	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	505	PHE	0	0.037	0.017	19.723	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	506	GLU	-1	-0.968	-0.988	21.813	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	507	SER	0	0.033	0.002	16.881	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	508	GLU	-1	-0.929	-0.957	18.643	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	509	ASP	-1	-0.868	-0.931	13.633	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	510	ALA	0	-0.057	-0.041	14.240	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	511	GLN	0	0.078	0.037	13.139	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	512	LEU	0	0.064	0.031	9.746	0.006	0.006	0.000	0.000	0.000	0.000
138	A	513	ILE	0	0.005	0.035	9.852	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	514	ALA	0	0.001	-0.017	11.206	-0.041	-0.041	0.000	0.000	0.000	0.000
140	A	515	GLN	0	-0.075	-0.057	8.814	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	516	SER	0	0.020	0.003	6.714	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	517	ILE	0	-0.008	-0.003	7.733	-0.153	-0.153	0.000	0.000	0.000	0.000
143	A	518	GLY	0	-0.058	-0.027	10.409	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	519	GLN	0	-0.001	-0.023	4.350	-0.427	-0.490	-0.001	-0.022	0.086	0.000
145	A	520	ALA	0	0.037	0.028	7.056	-0.213	-0.213	0.000	0.000	0.000	0.000
146	A	521	PHE	0	-0.056	-0.029	8.461	0.031	0.031	0.000	0.000	0.000	0.000
147	A	522	SER	0	0.009	-0.002	8.330	0.043	0.043	0.000	0.000	0.000	0.000
148	A	523	VAL	0	0.012	0.027	5.453	0.125	0.125	0.000	0.000	0.000	0.000
149	A	524	ALA	0	0.021	0.005	8.700	0.096	0.096	0.000	0.000	0.000	0.000
150	A	525	TYR	0	-0.076	-0.060	11.998	0.073	0.073	0.000	0.000	0.000	0.000
151	A	526	GLN	0	-0.004	-0.010	9.979	0.070	0.070	0.000	0.000	0.000	0.000
152	A	527	GLU	-1	-0.780	-0.856	10.746	-0.202	-0.202	0.000	0.000	0.000	0.000
153	A	528	PHE	0	-0.047	-0.017	13.347	0.031	0.031	0.000	0.000	0.000	0.000
154	A	529	LEU	0	-0.012	0.003	15.600	0.017	0.017	0.000	0.000	0.000	0.000
155	A	530	ARG	1	0.869	0.891	13.536	0.158	0.158	0.000	0.000	0.000	0.000
156	A	531	ALA	0	-0.089	-0.040	16.807	0.012	0.012	0.000	0.000	0.000	0.000
157	A	532	ASN	0	-0.095	-0.057	18.593	0.006	0.006	0.000	0.000	0.000	0.000
158	A	533	GLY	0	-0.023	0.009	20.485	0.008	0.008	0.000	0.000	0.000	0.000
159	A	534	ILE	0	-0.052	-0.024	20.466	0.004	0.004	0.000	0.000	0.000	0.000
160	A	535	ASN	0	-0.004	0.003	19.894	0.008	0.008	0.000	0.000	0.000	0.000
161	A	536	PRO	0	0.006	-0.004	17.246	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	537	GLU	-1	-0.942	-0.984	19.293	0.073	0.073	0.000	0.000	0.000	0.000
163	A	538	ASP	-1	-0.934	-0.951	22.612	0.020	0.020	0.000	0.000	0.000	0.000
164	A	539	LEU	0	-0.002	0.017	20.243	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	540	SER	0	0.073	0.048	19.171	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	541	GLN	0	0.090	0.021	12.709	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	542	LYS	1	0.900	0.951	17.186	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	543	GLU	-1	-0.869	-0.925	19.927	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	544	TYR	0	0.042	0.017	15.592	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	545	SER	0	-0.036	-0.022	17.932	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	546	ASP	-1	-0.927	-0.970	19.820	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	547	ILE	0	-0.011	0.006	22.422	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	548	ILE	0	0.034	0.016	18.232	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	549	ASN	0	-0.016	-0.021	21.843	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	550	THR	0	-0.018	0.013	24.268	0.004	0.004	0.000	0.000	0.000	0.000
176	A	551	GLN	0	0.030	0.016	24.109	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	552	GLU	-1	-0.889	-0.933	23.507	-0.100	-0.100	0.000	0.000	0.000	0.000
178	A	553	MET	0	-0.087	-0.060	26.532	0.006	0.006	0.000	0.000	0.000	0.000
179	A	554	TYR	0	0.018	0.021	29.434	0.004	0.004	0.000	0.000	0.000	0.000
180	A	555	ASN	0	-0.018	-0.034	27.971	0.005	0.005	0.000	0.000	0.000	0.000
181	A	556	ASP	-1	-0.874	-0.932	30.147	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	557	ASP	-1	-0.812	-0.900	31.771	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	558	LEU	0	-0.027	-0.006	34.014	0.002	0.002	0.000	0.000	0.000	0.000
184	A	559	ILE	0	0.025	0.005	33.328	0.002	0.002	0.000	0.000	0.000	0.000
185	A	560	HIS	0	-0.057	-0.022	35.683	0.005	0.005	0.000	0.000	0.000	0.000
186	A	561	PHE	0	0.015	-0.006	37.327	0.003	0.003	0.000	0.000	0.000	0.000
187	A	562	SER	0	-0.053	0.008	38.827	0.002	0.002	0.000	0.000	0.000	0.000
188	A	563	ASN	0	-0.075	-0.040	40.776	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	564	SER	0	-0.043	-0.068	43.950	0.002	0.002	0.000	0.000	0.000	0.000
190	A	565	GLU	-1	-0.807	-0.877	45.669	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	566	ASN	0	-0.014	-0.038	47.583	0.002	0.002	0.000	0.000	0.000	0.000
192	A	567	CYS	0	-0.037	0.031	43.392	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	568	LYS	1	0.879	0.951	45.970	0.027	0.027	0.000	0.000	0.000	0.000
194	A	569	GLU	-1	-0.938	-0.958	43.146	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	570	LEU	0	-0.033	-0.018	45.795	0.002	0.002	0.000	0.000	0.000	0.000
196	A	571	GLN	0	-0.028	-0.033	45.149	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	572	LEU	0	0.004	0.018	46.288	0.001	0.001	0.000	0.000	0.000	0.000
198	A	573	GLU	-1	-0.815	-0.899	47.590	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	574	LYS	1	0.733	0.875	44.163	0.040	0.040	0.000	0.000	0.000	0.000
200	A	575	HIS	0	0.064	0.070	49.043	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	576	LYS	1	0.971	0.964	44.646	0.036	0.036	0.000	0.000	0.000	0.000
202	A	577	GLY	0	0.042	0.044	45.484	0.001	0.001	0.000	0.000	0.000	0.000
203	A	578	GLU	-1	-0.859	-0.936	46.325	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	579	ILE	0	-0.014	-0.026	43.687	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	580	LEU	0	0.013	0.003	44.777	0.001	0.001	0.000	0.000	0.000	0.000
206	A	581	GLY	0	0.053	-0.014	46.857	0.002	0.002	0.000	0.000	0.000	0.000
207	A	582	VAL	0	-0.005	0.044	44.905	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	583	VAL	0	-0.035	0.002	44.417	0.002	0.002	0.000	0.000	0.000	0.000
209	A	584	VAL	0	0.043	0.037	44.531	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	585	VAL	0	0.000	-0.028	39.986	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	586	GLU	-1	-0.830	-0.909	39.990	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	587	SER	0	0.025	-0.011	41.245	0.001	0.001	0.000	0.000	0.000	0.000
213	A	588	GLY	0	0.014	0.022	43.134	0.001	0.001	0.000	0.000	0.000	0.000
214	A	589	TRP	0	-0.047	-0.034	44.920	0.001	0.001	0.000	0.000	0.000	0.000
215	A	590	GLY	0	0.003	0.014	41.699	0.000	0.000	0.000	0.000	0.000	0.000
216	A	591	SER	0	-0.081	-0.036	42.083	0.002	0.002	0.000	0.000	0.000	0.000
217	A	592	ILE	0	-0.005	-0.005	36.853	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	593	LEU	0	0.042	0.016	39.679	0.003	0.003	0.000	0.000	0.000	0.000
219	A	594	PRO	0	-0.029	-0.003	38.188	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	595	THR	0	0.037	-0.003	36.116	0.001	0.001	0.000	0.000	0.000	0.000
221	A	596	VAL	0	-0.031	0.000	37.017	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	597	ILE	0	-0.037	-0.037	39.392	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	598	LEU	0	0.003	0.024	42.103	0.002	0.002	0.000	0.000	0.000	0.000
224	A	599	ALA	0	0.025	0.016	45.905	0.000	0.000	0.000	0.000	0.000	0.000
225	A	600	ASN	0	-0.086	-0.067	48.182	0.001	0.001	0.000	0.000	0.000	0.000
226	A	601	MET	0	0.044	0.034	50.238	0.000	0.000	0.000	0.000	0.000	0.000
227	A	602	MET	0	-0.029	0.025	49.746	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	603	ASN	0	0.048	0.013	52.525	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	604	GLY	0	0.033	0.031	54.384	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	605	GLY	0	0.025	0.013	52.423	0.000	0.000	0.000	0.000	0.000	0.000
231	A	606	PRO	0	-0.064	-0.047	48.793	0.001	0.001	0.000	0.000	0.000	0.000
232	A	607	ALA	0	0.005	-0.004	49.756	0.000	0.000	0.000	0.000	0.000	0.000
233	A	608	ALA	0	0.051	0.033	50.729	0.000	0.000	0.000	0.000	0.000	0.000
234	A	609	ARG	1	0.838	0.957	52.226	0.030	0.030	0.000	0.000	0.000	0.000
235	A	610	SER	0	-0.009	-0.011	52.352	0.001	0.001	0.000	0.000	0.000	0.000
236	A	611	GLY	0	-0.005	-0.003	54.957	0.001	0.001	0.000	0.000	0.000	0.000
237	A	612	LYN	0	-0.006	-0.026	52.289	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	613	LEU	0	-0.013	0.012	48.156	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	614	SER	0	-0.041	-0.014	51.407	0.002	0.002	0.000	0.000	0.000	0.000
240	A	615	ILE	0	-0.026	-0.031	51.181	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	616	GLY	0	0.065	0.028	49.758	0.001	0.001	0.000	0.000	0.000	0.000
242	A	617	ASP	-1	-0.805	-0.915	48.649	-0.030	-0.030	0.000	0.000	0.000	0.000
243	A	618	GLN	0	0.031	0.009	43.406	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	619	ILE	0	0.001	0.002	40.939	0.001	0.001	0.000	0.000	0.000	0.000
245	A	620	MET	0	0.053	0.031	38.990	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	621	SER	0	0.034	0.010	37.233	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	622	ILE	0	0.014	-0.003	37.161	0.003	0.003	0.000	0.000	0.000	0.000
248	A	623	ASN	0	-0.041	-0.008	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	624	GLY	0	-0.008	-0.028	34.784	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	625	THR	0	-0.016	-0.007	30.938	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	626	SER	0	0.004	-0.010	32.892	0.004	0.004	0.000	0.000	0.000	0.000
252	A	627	LEU	0	0.001	-0.016	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	628	VAL	0	-0.035	-0.010	34.450	0.000	0.000	0.000	0.000	0.000	0.000
254	A	629	GLY	0	-0.018	0.017	32.331	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	630	LEU	0	-0.040	-0.029	30.073	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	631	PRO	0	0.008	0.023	31.146	0.004	0.004	0.000	0.000	0.000	0.000
257	A	632	LEU	0	0.050	0.012	34.032	0.003	0.003	0.000	0.000	0.000	0.000
258	A	633	ALA	0	0.006	0.004	32.281	0.002	0.002	0.000	0.000	0.000	0.000
259	A	634	THR	0	0.045	0.014	29.903	0.001	0.001	0.000	0.000	0.000	0.000
260	A	635	CYS	0	0.042	0.022	33.040	0.002	0.002	0.000	0.000	0.000	0.000
261	A	636	GLN	0	0.056	0.010	36.243	0.000	0.000	0.000	0.000	0.000	0.000
262	A	637	GLY	0	0.019	0.020	35.262	0.002	0.002	0.000	0.000	0.000	0.000
263	A	638	ILE	0	0.029	0.007	33.744	0.001	0.001	0.000	0.000	0.000	0.000
264	A	639	ILE	0	-0.018	0.003	36.719	0.002	0.002	0.000	0.000	0.000	0.000
265	A	640	LYS	1	0.935	0.981	36.884	0.064	0.064	0.000	0.000	0.000	0.000
266	A	641	GLY	0	0.018	-0.001	37.004	0.001	0.001	0.000	0.000	0.000	0.000
267	A	642	LEU	0	-0.012	-0.025	38.020	0.001	0.001	0.000	0.000	0.000	0.000
268	A	643	LYS	1	0.881	0.958	40.746	0.052	0.052	0.000	0.000	0.000	0.000
269	A	644	ASN	0	0.005	-0.006	40.969	0.004	0.004	0.000	0.000	0.000	0.000
270	A	645	GLN	0	-0.048	0.005	38.270	0.000	0.000	0.000	0.000	0.000	0.000
271	A	646	THR	0	-0.039	-0.089	42.668	0.001	0.001	0.000	0.000	0.000	0.000
272	A	647	GLN	0	-0.032	-0.024	43.844	0.001	0.001	0.000	0.000	0.000	0.000
273	A	648	VAL	0	-0.039	-0.007	41.796	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	649	LYS	1	0.961	0.988	39.713	0.041	0.041	0.000	0.000	0.000	0.000
275	A	650	LEU	0	0.013	-0.005	41.519	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	651	ASN	0	-0.004	0.003	40.065	0.004	0.004	0.000	0.000	0.000	0.000
277	A	652	ILE	0	0.008	0.010	42.903	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	653	VAL	0	0.040	0.020	45.146	0.001	0.001	0.000	0.000	0.000	0.000
279	A	654	SER	0	-0.073	-0.063	46.904	0.002	0.002	0.000	0.000	0.000	0.000
280	A	655	CYS	0	-0.036	-0.019	49.861	0.000	0.000	0.000	0.000	0.000	0.000
281	A	656	PRO	0	-0.011	0.045	51.080	0.000	0.000	0.000	0.000	0.000	0.000
282	A	657	PRO	0	-0.011	-0.028	53.013	0.001	0.001	0.000	0.000	0.000	0.000
283	A	658	VAL	0	-0.002	-0.018	54.020	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	659	THR	0	0.008	0.026	52.737	0.001	0.001	0.000	0.000	0.000	0.000
285	A	745	GLU	-1	-0.902	-0.969	51.907	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	746	THR	0	-0.113	-0.036	52.828	0.001	0.001	0.000	0.000	0.000	0.000
287	A	747	PRO	0	0.030	0.010	51.733	0.001	0.001	0.000	0.000	0.000	0.000
288	A	748	LEU	0	0.017	-0.014	46.218	0.000	0.000	0.000	0.000	0.000	0.000
289	A	749	TYR	0	0.008	0.004	47.663	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	750	ILE	0	-0.028	-0.037	41.894	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:363:GLY)