FMO DATABASE

FMODB ID: N3YMQ

Calculation Name: 7NFV-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 7NFV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-03-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	367
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4814067.43807
FMO2-HF: Nuclear repulsion	4682571.632739
FMO2-HF: Total energy	-131495.805331
FMO2-MP2: Total energy	-131869.842092

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:1:GLU )

Summations of interaction energy for fragment #1(A:1: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.
-48.013	-42.649	0.602	-2.679	-3.288	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.975 / q_NPA : -1.004

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	3	ARG	1	0.936	0.971	2.779	-55.713	-50.415	0.603	-2.668	-3.234	0.017
4	A	4	THR	0	0.045	0.011	4.707	-4.055	-3.989	-0.001	-0.011	-0.054	0.000
5	A	5	ILE	0	-0.072	-0.026	8.324	1.093	1.093	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.953	0.982	11.538	-17.694	-17.694	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.028	-0.010	14.961	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.026	0.015	17.824	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.022	0.012	20.913	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.006	-0.009	23.359	-0.363	-0.363	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.023	0.007	27.145	0.111	0.111	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.705	-0.811	30.374	9.382	9.382	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.050	-0.024	29.184	0.101	0.101	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.002	0.032	30.593	0.031	0.031	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.031	-0.023	30.336	0.226	0.226	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.029	0.004	24.975	0.264	0.264	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.004	0.009	24.135	0.186	0.186	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.047	-0.043	18.541	0.550	0.550	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.004	17.564	0.266	0.266	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.016	-0.013	11.586	0.516	0.516	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.010	0.001	12.600	-0.514	-0.514	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.757	-0.856	8.458	32.340	32.340	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.069	-0.048	7.684	-0.452	-0.452	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.067	-0.043	6.886	-1.525	-1.525	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.021	-0.003	9.029	-1.727	-1.727	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.024	-0.042	12.467	0.331	0.331	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.049	0.007	15.913	0.306	0.306	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.018	0.011	18.128	-0.353	-0.353	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.057	-0.027	14.323	0.110	0.110	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.032	-0.002	13.239	0.407	0.407	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.061	0.021	17.827	-0.222	-0.222	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.039	0.048	21.220	-0.740	-0.740	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.043	-0.034	23.021	0.459	0.459	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.041	0.030	20.774	0.074	0.074	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.039	-0.025	23.913	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.021	-0.003	21.207	0.204	0.204	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.859	-0.929	24.822	10.368	10.368	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.068	0.026	28.387	-0.249	-0.249	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.062	-0.007	25.928	-0.194	-0.194	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.794	-0.880	25.669	12.118	12.118	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.007	-0.015	20.645	0.172	0.172	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.011	-0.016	20.688	0.813	0.813	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.935	0.960	20.220	-11.288	-11.288	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.017	0.003	17.790	0.352	0.352	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.883	0.934	11.210	-21.885	-21.885	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.033	0.032	12.115	-0.461	-0.461	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.047	-0.028	12.410	0.711	0.711	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.118	0.043	9.016	0.120	0.120	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.058	-0.026	12.562	-0.581	-0.581	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.058	0.043	15.440	-0.652	-0.652	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.817	-0.893	12.894	22.626	22.626	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.051	-0.033	15.898	-0.731	-0.731	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.830	0.919	19.125	-16.129	-16.129	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.062	0.032	20.773	0.567	0.567	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.033	-0.006	19.016	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.003	-0.021	23.503	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.029	-0.015	23.180	0.429	0.429	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.018	-0.017	26.280	-0.449	-0.449	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.008	-0.001	28.338	0.243	0.243	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.048	-0.010	24.968	-0.315	-0.315	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.762	-0.878	27.733	10.620	10.620	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.902	-0.961	29.849	8.837	8.837	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.022	-0.024	29.781	-0.350	-0.350	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.004	0.000	26.497	-0.232	-0.232	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.899	0.954	31.144	-9.214	-9.214	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	0.000	34.346	-0.265	-0.265	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.753	-0.839	30.786	9.963	9.963	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.009	-0.009	33.595	-0.156	-0.156	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.045	-0.016	35.327	-0.197	-0.197	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.845	-0.910	38.264	7.300	7.300	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.021	-0.023	36.257	-0.096	-0.096	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.048	-0.045	33.430	-0.179	-0.179	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.056	-0.003	39.861	-0.306	-0.306	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.039	0.008	39.329	-0.183	-0.183	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.031	0.019	38.972	0.157	0.157	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.797	-0.844	39.473	7.999	7.999	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.024	-0.003	35.717	0.203	0.203	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.053	-0.023	34.798	0.302	0.302	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.040	0.021	36.179	0.083	0.083	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.050	0.021	30.975	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.010	0.011	31.799	0.170	0.170	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.802	0.902	32.763	-7.817	-7.817	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.042	0.022	33.941	-0.163	-0.163	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.030	0.009	29.758	0.151	0.151	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.041	-0.043	32.535	0.105	0.105	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.011	0.009	33.925	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.027	0.010	32.040	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.017	-0.005	30.188	0.036	0.036	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.025	0.016	33.020	0.073	0.073	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.023	0.003	36.440	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.823	0.898	28.785	-10.835	-10.835	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.822	0.907	32.083	-9.555	-9.555	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.046	-0.031	36.962	-0.215	-0.215	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.830	0.917	38.361	-8.034	-8.034	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.045	-0.002	40.005	-0.174	-0.174	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.023	44.925	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.078	0.024	47.353	-0.168	-0.168	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.039	-0.019	50.310	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.054	-0.041	53.650	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.039	0.036	54.161	-0.057	-0.057	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.026	0.006	52.526	0.038	0.038	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.008	0.001	45.971	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.004	-0.009	49.181	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.025	-0.027	44.720	0.185	0.185	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.907	0.971	44.729	-7.198	-7.198	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.042	0.036	46.241	0.221	0.221	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.035	-0.031	43.197	0.089	0.089	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.831	-0.896	41.522	7.653	7.653	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.035	-0.036	44.654	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.024	0.025	44.557	-0.240	-0.240	0.000	0.000	0.000	0.000
111	A	111	CYS	0	-0.004	0.015	47.536	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.029	-0.008	46.392	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.013	0.009	44.838	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.018	0.016	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.001	-0.002	50.289	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.015	0.025	50.502	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.035	0.013	46.697	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.001	0.004	50.410	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.028	-0.025	53.400	-0.138	-0.138	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.050	0.029	49.618	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.127	-0.067	50.717	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.070	-0.011	53.822	-0.191	-0.191	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.015	-0.001	55.672	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.942	-0.957	56.156	5.537	5.537	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.010	-0.005	52.088	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.962	0.995	51.173	-5.822	-5.822	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.005	-0.010	47.012	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.055	0.035	47.801	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.028	0.026	42.753	0.061	0.061	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.052	0.032	40.152	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.015	0.025	38.800	0.038	0.038	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.007	-0.012	39.989	0.033	0.033	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.044	-0.021	43.255	0.021	0.021	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.774	-0.851	38.950	7.946	7.946	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.017	-0.009	39.778	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.001	0.002	41.194	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.001	0.008	42.658	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.860	0.908	35.308	-8.677	-8.677	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.003	-0.001	42.371	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.900	0.963	44.461	-6.327	-6.327	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.014	0.010	43.772	-0.131	-0.131	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.010	0.004	44.674	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.875	-0.908	39.159	8.262	8.262	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.029	0.013	40.992	0.065	0.065	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.008	0.014	37.313	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.028	-0.001	35.018	0.141	0.141	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.058	0.038	38.143	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.038	-0.033	41.644	-0.164	-0.164	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.016	0.005	37.308	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.038	0.024	37.955	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.015	0.006	40.548	-0.121	-0.121	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.043	-0.020	41.001	-0.087	-0.087	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.023	0.024	38.812	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.002	-0.043	40.805	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.050	-0.017	43.679	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.097	-0.048	42.900	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.875	0.954	43.778	-6.692	-6.692	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.043	-0.034	39.906	0.217	0.217	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.020	0.001	38.937	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.026	0.023	41.743	0.075	0.075	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.844	-0.886	44.495	6.838	6.838	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.019	0.022	46.759	0.041	0.041	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.025	0.022	50.279	0.046	0.046	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.876	-0.940	50.936	5.581	5.581	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.020	0.012	53.273	0.103	0.103	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.843	0.902	54.644	-5.530	-5.530	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.855	-0.927	52.279	5.905	5.905	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.039	-0.044	49.013	0.133	0.133	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.036	-0.027	51.101	0.115	0.115	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.007	0.009	53.449	-0.041	-0.041	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.006	0.003	47.947	0.039	0.039	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.009	-0.014	47.167	0.075	0.075	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.002	-0.034	50.072	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.019	0.006	49.285	0.058	0.058	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.004	0.032	45.833	0.077	0.077	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.008	-0.002	48.801	0.118	0.118	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.006	0.010	51.623	-0.161	-0.161	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.000	-0.014	53.996	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.798	-0.885	55.869	5.645	5.645	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.057	-0.027	58.691	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.057	-0.002	60.388	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.867	0.915	62.884	-4.547	-4.547	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.836	0.930	65.543	-4.900	-4.900	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.044	-0.016	68.312	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.014	0.008	69.238	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.025	-0.014	73.234	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.008	-0.005	74.436	0.024	0.024	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.038	0.022	77.513	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	189	CYS	0	-0.081	-0.026	81.187	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.983	0.976	82.873	-3.787	-3.787	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.003	-0.005	85.391	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.029	-0.015	81.413	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.042	0.049	83.801	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.011	0.003	81.218	0.046	0.046	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.011	-0.002	75.500	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.027	0.014	74.619	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.032	-0.011	70.378	0.037	0.037	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.002	-0.012	67.799	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.018	0.000	64.849	0.026	0.026	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.982	0.970	62.268	-4.983	-4.983	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.095	0.078	59.242	0.043	0.043	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.064	0.025	55.198	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.866	-0.934	58.495	5.382	5.382	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.067	-0.030	61.666	-0.110	-0.110	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.014	0.008	59.271	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.016	0.025	57.209	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.035	-0.025	62.217	-0.091	-0.091	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.008	0.005	62.205	0.029	0.029	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.027	-0.014	65.124	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.075	-0.041	68.218	-0.072	-0.072	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.080	0.044	65.561	0.047	0.047	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.016	0.038	68.345	0.020	0.020	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.010	-0.059	69.266	-0.032	-0.032	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.808	-0.910	71.072	4.231	4.231	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.032	-0.033	74.207	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.036	-0.012	69.414	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.880	0.939	72.748	-4.422	-4.422	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.877	0.961	75.785	-4.176	-4.176	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.013	0.003	77.208	-0.057	-0.057	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.040	-0.017	72.746	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.029	-0.020	76.191	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.000	0.000	72.654	0.067	0.067	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.073	0.035	73.730	-0.065	-0.065	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.005	0.028	75.901	0.027	0.027	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.061	0.022	75.572	-0.025	-0.025	0.000	0.000	0.000	0.000
226	A	226	CYS	0	-0.062	-0.031	78.009	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.034	0.022	80.396	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.899	0.938	81.465	-3.739	-3.739	0.000	0.000	0.000	0.000
229	A	229	GLN	0	0.019	0.000	77.962	0.092	0.092	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.052	-0.015	78.182	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.007	-0.005	78.717	0.013	0.013	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.931	0.986	69.884	-4.572	-4.572	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.044	0.023	75.387	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.003	0.015	70.618	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.009	-0.018	74.032	-0.054	-0.054	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.032	-0.052	71.675	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.019	-0.007	65.694	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.779	-0.828	67.042	4.569	4.569	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.043	0.003	62.879	0.046	0.046	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.070	0.046	60.129	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.007	0.005	57.597	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.029	0.008	62.952	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	MET	0	0.003	0.021	57.524	0.034	0.034	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.064	0.023	62.505	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.011	-0.018	61.077	0.036	0.036	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.020	-0.002	63.844	-0.083	-0.083	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.001	-0.005	63.832	0.071	0.071	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.003	0.018	62.467	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.035	0.016	65.068	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.025	0.000	68.397	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.004	-0.009	68.792	-0.090	-0.090	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.877	-0.945	69.843	4.342	4.342	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.057	-0.015	65.417	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.856	0.917	69.854	-4.335	-4.335	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.007	-0.012	68.760	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.013	0.006	69.433	-0.071	-0.071	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.098	-0.058	70.719	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.014	-0.005	64.304	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.065	-0.025	61.480	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	CYS	0	-0.027	-0.012	59.793	0.051	0.051	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.003	0.007	61.363	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.011	0.017	57.899	0.128	0.128	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.787	-0.869	59.790	5.061	5.061	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.002	-0.009	56.049	0.130	0.130	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.022	-0.009	59.595	-0.139	-0.139	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.014	-0.009	59.286	0.116	0.116	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.022	-0.017	58.915	-0.078	-0.078	0.000	0.000	0.000	0.000
268	A	268	TYR	0	0.043	0.019	58.699	0.086	0.086	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.008	0.007	55.382	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	CYS	0	-0.021	-0.010	54.168	0.097	0.097	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.047	0.019	54.820	-0.153	-0.153	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.065	-0.038	53.081	0.189	0.189	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.016	-0.030	54.363	-0.082	-0.082	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.879	0.941	55.535	-5.240	-5.240	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.036	0.014	56.170	-0.088	-0.088	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.003	0.001	58.253	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.025	-0.044	59.432	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.024	0.022	61.896	-0.080	-0.080	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.871	0.930	60.428	-5.260	-5.260	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.767	-0.858	64.346	4.984	4.984	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.047	-0.029	66.019	-0.087	-0.087	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.014	0.031	65.735	0.068	0.068	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.062	-0.046	60.742	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	CYS	0	-0.007	0.002	60.878	0.043	0.043	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.004	0.006	54.405	0.031	0.031	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.800	-0.876	54.819	5.838	5.838	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.046	0.022	51.168	0.057	0.057	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.019	-0.006	49.540	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.011	0.008	51.483	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.022	0.018	55.137	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	THR	0	-0.016	-0.002	58.124	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.985	0.983	61.859	-4.816	-4.816	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.043	-0.029	64.921	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.024	0.010	68.385	0.023	0.023	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.831	-0.901	71.339	4.322	4.322	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.029	-0.041	63.839	0.061	0.061	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.902	0.952	69.185	-4.491	-4.491	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.033	0.025	66.406	0.028	0.028	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.050	-0.018	63.717	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.018	0.014	63.801	0.106	0.106	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.023	-0.012	60.122	-0.050	-0.050	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.732	-0.814	59.579	5.406	5.406	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.002	0.005	62.195	0.016	0.016	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.028	0.007	57.746	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.002	-0.039	62.965	-0.072	-0.072	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.923	0.965	61.784	-5.127	-5.127	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.816	-0.868	65.448	4.543	4.543	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.043	-0.031	65.954	0.116	0.116	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.011	-0.026	67.724	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.025	0.008	70.678	-0.072	-0.072	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.019	-0.017	73.222	0.034	0.034	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.016	0.012	76.230	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	313	THR	0	0.014	0.006	78.587	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.075	-0.043	79.903	-0.068	-0.068	0.000	0.000	0.000	0.000
315	A	315	LYS	0	0.019	0.023	82.636	0.103	0.103	0.000	0.000	0.000	0.000
316	A	501	HOH	0	0.024	0.021	58.297	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	507	HOH	0	0.009	-0.013	47.328	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	512	HOH	0	-0.018	-0.020	57.955	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	561	HOH	0	0.013	0.000	52.292	-0.009	-0.009	0.000	0.000	0.000	0.000
320	A	574	HOH	0	-0.030	-0.027	44.864	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	575	HOH	0	-0.063	-0.041	54.314	0.036	0.036	0.000	0.000	0.000	0.000
322	A	589	HOH	0	-0.047	-0.040	54.117	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	599	HOH	0	0.006	-0.026	30.343	0.099	0.099	0.000	0.000	0.000	0.000
324	A	601	HOH	0	-0.055	-0.039	29.663	-0.025	-0.025	0.000	0.000	0.000	0.000
325	A	607	HOH	0	0.000	0.007	33.738	0.075	0.075	0.000	0.000	0.000	0.000
326	A	614	HOH	0	-0.081	-0.061	59.707	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	619	HOH	0	-0.038	-0.031	35.057	-0.100	-0.100	0.000	0.000	0.000	0.000
328	A	622	HOH	0	-0.011	-0.016	36.661	0.062	0.062	0.000	0.000	0.000	0.000
329	A	625	HOH	0	-0.021	-0.028	50.423	-0.015	-0.015	0.000	0.000	0.000	0.000
330	A	627	HOH	0	-0.062	-0.056	41.899	-0.049	-0.049	0.000	0.000	0.000	0.000
331	A	638	HOH	0	-0.022	-0.036	24.953	-0.217	-0.217	0.000	0.000	0.000	0.000
332	A	642	HOH	0	-0.001	-0.010	25.396	0.135	0.135	0.000	0.000	0.000	0.000
333	A	644	HOH	0	-0.003	-0.012	58.313	0.040	0.040	0.000	0.000	0.000	0.000
334	A	645	HOH	0	0.007	0.006	57.791	-0.026	-0.026	0.000	0.000	0.000	0.000
335	A	651	HOH	0	-0.012	-0.017	25.469	-0.061	-0.061	0.000	0.000	0.000	0.000
336	A	653	HOH	0	-0.048	-0.040	45.891	-0.061	-0.061	0.000	0.000	0.000	0.000
337	A	663	HOH	0	-0.052	-0.050	65.121	0.031	0.031	0.000	0.000	0.000	0.000
338	A	664	HOH	0	-0.041	-0.027	54.047	-0.052	-0.052	0.000	0.000	0.000	0.000
339	A	676	HOH	0	0.023	0.012	24.228	0.265	0.265	0.000	0.000	0.000	0.000
340	A	683	HOH	0	-0.049	-0.036	37.750	0.050	0.050	0.000	0.000	0.000	0.000
341	A	686	HOH	0	0.023	0.002	60.831	0.003	0.003	0.000	0.000	0.000	0.000
342	A	689	HOH	0	-0.036	-0.019	37.818	0.005	0.005	0.000	0.000	0.000	0.000
343	A	696	HOH	0	-0.031	-0.026	29.003	0.062	0.062	0.000	0.000	0.000	0.000
344	A	706	HOH	0	-0.035	-0.037	40.785	0.082	0.082	0.000	0.000	0.000	0.000
345	A	708	HOH	0	-0.061	-0.045	51.248	0.060	0.060	0.000	0.000	0.000	0.000
346	A	711	HOH	0	-0.024	-0.016	35.837	0.125	0.125	0.000	0.000	0.000	0.000
347	A	713	HOH	0	0.020	0.003	40.670	0.072	0.072	0.000	0.000	0.000	0.000
348	A	715	HOH	0	0.004	-0.008	61.712	0.013	0.013	0.000	0.000	0.000	0.000
349	A	720	HOH	0	-0.014	-0.005	38.461	0.108	0.108	0.000	0.000	0.000	0.000
350	A	724	HOH	0	0.000	-0.033	64.545	-0.012	-0.012	0.000	0.000	0.000	0.000
351	A	729	HOH	0	-0.058	-0.035	60.469	-0.026	-0.026	0.000	0.000	0.000	0.000
352	A	730	HOH	0	-0.021	-0.022	49.020	-0.067	-0.067	0.000	0.000	0.000	0.000
353	A	736	HOH	0	-0.032	-0.037	60.449	0.012	0.012	0.000	0.000	0.000	0.000
354	A	744	HOH	0	-0.025	-0.031	34.187	0.067	0.067	0.000	0.000	0.000	0.000
355	A	747	HOH	0	-0.003	-0.020	60.941	0.028	0.028	0.000	0.000	0.000	0.000
356	A	750	HOH	0	-0.016	-0.019	53.850	0.038	0.038	0.000	0.000	0.000	0.000
357	A	755	HOH	0	0.020	0.010	51.045	0.062	0.062	0.000	0.000	0.000	0.000
358	A	770	HOH	0	-0.022	-0.023	43.299	0.037	0.037	0.000	0.000	0.000	0.000
359	A	779	HOH	0	0.013	0.005	61.164	0.036	0.036	0.000	0.000	0.000	0.000
360	A	787	HOH	0	0.030	0.020	70.752	0.018	0.018	0.000	0.000	0.000	0.000
361	A	815	HOH	0	-0.024	-0.024	28.037	-0.100	-0.100	0.000	0.000	0.000	0.000
362	A	821	HOH	0	0.044	0.021	50.715	0.007	0.007	0.000	0.000	0.000	0.000
363	A	823	HOH	0	-0.002	-0.012	37.727	-0.087	-0.087	0.000	0.000	0.000	0.000
364	A	835	HOH	0	-0.007	-0.011	64.358	-0.034	-0.034	0.000	0.000	0.000	0.000
365	A	848	HOH	0	0.032	-0.006	52.013	0.046	0.046	0.000	0.000	0.000	0.000
366	A	876	HOH	0	0.019	0.007	62.237	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	895	HOH	0	-0.022	-0.026	37.407	-0.030	-0.030	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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