FMO DATABASE

FMODB ID: G5QV1

Calculation Name: 3MZV-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3MZV

Chain ID: A

ChEMBL ID:
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UniProt ID: Q07D00

Base Structure: X-ray

Registration Date: 2023-09-20

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4556696.599548
FMO2-HF: Nuclear repulsion	4435179.609453
FMO2-HF: Total energy	-121516.990095
FMO2-MP2: Total energy	-121872.150555

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:9:LYS)

Summations of interaction energy for fragment #1(A:9:LYS)

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.
-263.737	-265.681	44.026	-22.297	-19.786	-0.253

Interaction energy analysis for fragmet #1(A:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.858

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	11	HIS	0	0.009	-0.001	2.328	5.901	8.166	0.884	-1.056	-2.093	0.000
4	A	12	ASP	-1	-0.796	-0.886	1.908	-57.998	-58.469	10.836	-5.368	-4.998	-0.065
5	A	13	ARG	1	0.840	0.899	3.769	32.499	33.135	0.003	-0.149	-0.490	0.000
6	A	14	LEU	0	0.022	0.014	5.952	2.660	2.660	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.034	0.002	7.525	2.059	2.059	0.000	0.000	0.000	0.000
8	A	16	GLN	0	-0.063	-0.033	7.927	0.954	0.954	0.000	0.000	0.000	0.000
9	A	17	ALA	0	-0.043	-0.026	9.634	1.452	1.452	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.006	0.010	11.747	1.126	1.126	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.008	0.011	12.727	0.599	0.599	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.870	-0.920	14.240	-11.842	-11.842	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.720	-0.828	17.141	-12.889	-12.889	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.028	0.000	13.490	0.444	0.444	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.026	0.002	16.721	0.194	0.194	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.024	0.013	18.999	0.411	0.411	0.000	0.000	0.000	0.000
17	A	25	VAL	0	0.003	0.000	18.405	0.358	0.358	0.000	0.000	0.000	0.000
18	A	26	ASN	0	0.000	-0.004	16.551	0.132	0.132	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.033	-0.004	20.779	0.383	0.383	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.036	0.013	24.073	0.345	0.345	0.000	0.000	0.000	0.000
21	A	29	ILE	0	-0.001	0.006	20.211	0.309	0.309	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.965	0.968	24.326	10.713	10.713	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.872	-0.913	26.423	-9.196	-9.196	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.711	0.807	28.274	9.668	9.668	0.000	0.000	0.000	0.000
25	A	33	MET	0	-0.007	0.005	25.335	0.053	0.053	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.034	-0.017	28.966	0.158	0.158	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.015	-0.017	31.700	0.209	0.209	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.937	-0.956	35.050	-7.794	-7.794	0.000	0.000	0.000	0.000
29	A	37	HIS	0	-0.012	-0.009	38.039	0.095	0.095	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.021	-0.010	36.934	0.115	0.115	0.000	0.000	0.000	0.000
31	A	39	PRO	0	0.061	0.023	34.535	-0.251	-0.251	0.000	0.000	0.000	0.000
32	A	40	ARG	1	0.961	0.986	32.758	8.512	8.512	0.000	0.000	0.000	0.000
33	A	41	ILE	0	0.012	0.020	31.133	-0.280	-0.280	0.000	0.000	0.000	0.000
34	A	42	PRO	0	-0.001	0.011	28.796	-0.378	-0.378	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.898	-0.937	27.738	-9.813	-9.813	0.000	0.000	0.000	0.000
36	A	44	VAL	0	0.004	-0.007	27.313	-0.415	-0.415	0.000	0.000	0.000	0.000
37	A	45	THR	0	-0.009	-0.026	24.446	-0.475	-0.475	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.034	-0.014	23.444	-0.560	-0.560	0.000	0.000	0.000	0.000
39	A	47	HIS	0	0.051	0.034	22.220	-0.803	-0.803	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.004	0.014	21.246	-0.641	-0.641	0.000	0.000	0.000	0.000
41	A	49	ILE	0	-0.013	-0.003	18.034	-0.811	-0.811	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.934	-0.964	17.445	-14.180	-14.180	0.000	0.000	0.000	0.000
43	A	51	ALA	0	0.002	0.004	17.097	-0.755	-0.755	0.000	0.000	0.000	0.000
44	A	52	GLY	0	-0.009	-0.016	14.602	-0.039	-0.039	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.035	0.035	12.764	0.689	0.689	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.864	0.929	4.238	44.402	44.501	-0.001	-0.004	-0.093	0.000
47	A	55	ARG	1	0.846	0.885	9.603	16.240	16.240	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.036	0.012	7.785	0.385	0.385	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.888	0.956	11.713	17.736	17.736	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.022	0.027	14.993	0.511	0.511	0.000	0.000	0.000	0.000
51	A	59	MET	0	0.011	-0.004	8.912	0.579	0.579	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.007	0.003	12.522	0.182	0.182	0.000	0.000	0.000	0.000
53	A	61	THR	0	-0.010	-0.007	15.101	0.445	0.445	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.050	-0.027	15.905	0.525	0.525	0.000	0.000	0.000	0.000
55	A	63	ALA	0	-0.001	-0.001	13.604	0.424	0.424	0.000	0.000	0.000	0.000
56	A	64	ALA	0	0.000	0.001	15.637	0.429	0.429	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.026	0.017	18.569	0.490	0.490	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.751	0.822	17.478	13.544	13.544	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.080	-0.023	16.405	0.202	0.202	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.044	-0.028	18.969	0.331	0.331	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.001	0.011	22.048	0.483	0.483	0.000	0.000	0.000	0.000
62	A	70	TYR	0	-0.018	0.010	23.311	0.320	0.320	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.011	-0.004	22.834	-0.405	-0.405	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.023	0.005	24.227	-0.178	-0.178	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.036	-0.021	25.472	0.278	0.278	0.000	0.000	0.000	0.000
66	A	74	PHE	0	0.058	0.004	25.282	-0.336	-0.336	0.000	0.000	0.000	0.000
67	A	75	HIS	0	0.037	0.010	20.166	0.322	0.322	0.000	0.000	0.000	0.000
68	A	76	VAL	0	0.002	0.003	21.269	-0.471	-0.471	0.000	0.000	0.000	0.000
69	A	77	HIS	0	0.020	0.006	22.531	-0.485	-0.485	0.000	0.000	0.000	0.000
70	A	78	LEU	0	0.016	0.024	23.760	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.020	0.019	18.764	-0.264	-0.264	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.016	-0.002	20.341	-0.398	-0.398	0.000	0.000	0.000	0.000
73	A	81	THR	0	-0.037	-0.029	22.107	0.156	0.156	0.000	0.000	0.000	0.000
74	A	82	VAL	0	0.019	0.008	19.107	0.049	0.049	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.809	-0.893	16.238	-16.695	-16.695	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.020	0.008	20.209	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	85	ILE	0	0.034	0.024	23.786	0.121	0.121	0.000	0.000	0.000	0.000
78	A	86	HIS	0	-0.007	0.005	17.262	-0.996	-0.996	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.034	-0.032	21.205	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	88	ALA	0	-0.003	0.002	22.482	0.142	0.142	0.000	0.000	0.000	0.000
81	A	89	THR	0	-0.004	-0.019	23.102	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.049	-0.020	18.931	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	91	LEU	0	0.005	0.008	23.512	0.156	0.156	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.038	-0.029	26.774	0.109	0.109	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.773	-0.867	23.628	-12.818	-12.818	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.827	-0.898	24.540	-12.815	-12.815	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.100	-0.045	27.084	0.310	0.310	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.066	-0.028	29.191	0.416	0.416	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.755	-0.851	25.738	-12.116	-12.116	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.867	-0.923	28.514	-9.417	-9.417	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.078	-0.051	25.578	0.174	0.174	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.740	0.869	26.176	10.169	10.169	0.000	0.000	0.000	0.000
93	A	101	GLN	0	0.003	0.006	22.643	-0.326	-0.326	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.808	0.852	19.417	13.118	13.118	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.783	0.869	16.149	16.208	16.208	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.033	0.033	17.588	-0.376	-0.376	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.824	0.917	19.279	14.557	14.557	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.001	-0.003	22.382	0.022	0.022	0.000	0.000	0.000	0.000
99	A	107	THR	0	0.016	0.005	24.298	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.028	-0.001	26.210	0.375	0.375	0.000	0.000	0.000	0.000
101	A	109	ASN	0	-0.040	-0.040	28.720	0.420	0.420	0.000	0.000	0.000	0.000
102	A	110	LEU	0	0.005	0.017	28.149	0.353	0.353	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.076	-0.024	28.257	0.217	0.217	0.000	0.000	0.000	0.000
104	A	112	TRP	0	-0.064	-0.032	28.290	0.198	0.198	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.763	-0.886	33.353	-8.217	-8.217	0.000	0.000	0.000	0.000
106	A	114	ASN	0	0.089	0.036	33.434	-0.372	-0.372	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.829	0.909	34.330	7.896	7.896	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.042	-0.029	32.712	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	117	SER	0	0.023	0.020	29.914	-0.234	-0.234	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.068	0.042	30.680	-0.159	-0.159	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.001	-0.006	32.926	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.034	-0.015	28.728	0.092	0.092	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.057	0.028	28.607	-0.164	-0.164	0.000	0.000	0.000	0.000
114	A	122	ASP	-1	-0.840	-0.925	29.615	-9.237	-9.237	0.000	0.000	0.000	0.000
115	A	123	TYR	0	-0.077	-0.039	31.044	0.249	0.249	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.005	-0.010	25.574	0.005	0.005	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.050	0.025	27.162	-0.135	-0.135	0.000	0.000	0.000	0.000
118	A	126	ALA	0	0.006	0.020	29.964	0.042	0.042	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.865	0.906	29.949	8.863	8.863	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.072	-0.030	26.748	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	129	PHE	0	0.039	-0.007	28.465	0.052	0.052	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.010	0.018	31.421	0.099	0.099	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.049	-0.004	25.935	0.166	0.166	0.000	0.000	0.000	0.000
124	A	132	MET	0	0.026	0.031	28.490	-0.140	-0.140	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.058	-0.037	30.202	0.177	0.177	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.778	-0.859	30.958	-8.951	-8.951	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.038	-0.031	28.401	0.078	0.078	0.000	0.000	0.000	0.000
128	A	136	GLY	0	-0.013	0.006	31.644	0.045	0.045	0.000	0.000	0.000	0.000
129	A	137	ASN	0	-0.010	-0.019	31.192	0.246	0.246	0.000	0.000	0.000	0.000
130	A	138	MET	0	0.042	0.002	32.487	-0.214	-0.214	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.805	0.890	29.223	9.703	9.703	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.027	0.005	27.609	-0.170	-0.170	0.000	0.000	0.000	0.000
133	A	141	MET	0	-0.042	-0.020	28.930	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.884	-0.928	31.394	-9.384	-9.384	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.050	0.029	26.298	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.008	-0.012	24.076	-0.315	-0.315	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.009	-0.003	27.663	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.085	-0.043	30.251	-0.153	-0.153	0.000	0.000	0.000	0.000
139	A	147	ALA	0	0.029	0.004	25.124	-0.062	-0.062	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.024	-0.017	27.134	-0.255	-0.255	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.007	0.000	28.207	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	VAL	0	0.015	0.002	27.082	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.021	0.001	23.922	-0.184	-0.184	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.027	0.024	27.027	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.991	-0.988	30.274	-9.355	-9.355	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.007	-0.004	27.872	0.092	0.092	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.922	-0.965	26.213	-11.694	-11.694	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.010	-0.001	28.993	0.164	0.164	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.041	-0.008	30.332	0.229	0.229	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.026	-0.002	25.230	-0.401	-0.401	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.007	-0.002	29.794	0.065	0.065	0.000	0.000	0.000	0.000
152	A	160	THR	0	-0.083	-0.044	32.606	0.324	0.324	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.042	-0.030	31.254	0.244	0.244	0.000	0.000	0.000	0.000
154	A	162	ALA	0	0.035	0.030	30.961	-0.191	-0.191	0.000	0.000	0.000	0.000
155	A	163	GLN	0	-0.051	-0.037	30.693	0.641	0.641	0.000	0.000	0.000	0.000
156	A	164	ASN	0	0.011	0.020	32.763	0.335	0.335	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.037	0.002	33.548	-0.239	-0.239	0.000	0.000	0.000	0.000
158	A	166	ALA	0	-0.054	-0.008	34.810	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.050	-0.037	29.850	0.031	0.031	0.000	0.000	0.000	0.000
160	A	168	THR	0	0.005	-0.011	31.275	-0.304	-0.304	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.745	-0.874	26.770	-12.043	-12.043	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.887	-0.926	28.044	-10.355	-10.355	0.000	0.000	0.000	0.000
163	A	171	ILE	0	-0.028	-0.020	30.338	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.007	-0.026	20.935	-0.181	-0.181	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.000	-0.010	23.853	-0.410	-0.410	0.000	0.000	0.000	0.000
166	A	174	ARG	1	0.906	0.963	25.427	9.639	9.639	0.000	0.000	0.000	0.000
167	A	175	VAL	0	0.034	0.028	25.300	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.007	-0.004	20.608	-0.285	-0.285	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.799	0.862	21.903	12.140	12.140	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.029	0.020	23.355	-0.206	-0.206	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.915	0.961	21.231	14.151	14.151	0.000	0.000	0.000	0.000
172	A	180	THR	0	-0.062	-0.031	17.320	-0.430	-0.430	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.015	-0.005	18.941	-0.548	-0.548	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.039	0.028	20.004	-0.133	-0.133	0.000	0.000	0.000	0.000
175	A	183	LEU	0	0.010	0.006	20.201	0.133	0.133	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.047	-0.027	13.635	-0.391	-0.391	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.007	0.000	18.260	-0.079	-0.079	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.064	0.037	20.756	0.312	0.312	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.003	0.005	18.550	0.289	0.289	0.000	0.000	0.000	0.000
180	A	188	THR	0	-0.013	-0.034	16.900	0.102	0.102	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.807	-0.906	19.654	-10.503	-10.503	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.020	-0.021	22.930	0.394	0.394	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.016	0.012	21.295	0.296	0.296	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.044	0.008	22.378	0.179	0.179	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.057	-0.024	24.031	0.416	0.416	0.000	0.000	0.000	0.000
186	A	194	ILE	0	-0.068	-0.032	24.683	0.401	0.401	0.000	0.000	0.000	0.000
187	A	195	GLY	0	-0.004	-0.012	25.444	0.188	0.188	0.000	0.000	0.000	0.000
188	A	196	GLY	0	-0.071	-0.018	26.399	0.163	0.163	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.012	-0.001	25.548	0.180	0.180	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.021	0.013	27.333	0.251	0.251	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.764	-0.888	28.194	-9.880	-9.880	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.900	-0.959	27.869	-10.711	-10.711	0.000	0.000	0.000	0.000
193	A	201	GLN	0	0.002	-0.001	24.321	-0.348	-0.348	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.004	0.011	23.665	-0.575	-0.575	0.000	0.000	0.000	0.000
195	A	203	GLN	0	-0.051	-0.033	24.328	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.013	0.002	22.167	-0.364	-0.364	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.004	-0.002	18.751	-0.809	-0.809	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.022	0.041	19.702	-0.830	-0.830	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.871	-0.942	20.966	-12.631	-12.631	0.000	0.000	0.000	0.000
200	A	208	TYR	0	-0.059	-0.057	11.391	-0.595	-0.595	0.000	0.000	0.000	0.000
201	A	209	GLY	0	0.028	0.012	16.463	-0.975	-0.975	0.000	0.000	0.000	0.000
202	A	210	ASP	-1	-0.801	-0.869	17.371	-14.021	-14.021	0.000	0.000	0.000	0.000
203	A	211	ALA	0	0.016	-0.002	18.026	-0.391	-0.391	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.006	0.002	10.632	-0.882	-0.882	0.000	0.000	0.000	0.000
205	A	213	GLY	0	-0.004	-0.011	14.268	-1.146	-1.146	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.026	-0.018	16.393	-0.264	-0.264	0.000	0.000	0.000	0.000
207	A	215	ALA	0	-0.010	-0.005	14.102	-0.172	-0.172	0.000	0.000	0.000	0.000
208	A	216	PHE	0	-0.018	-0.028	8.689	-1.480	-1.480	0.000	0.000	0.000	0.000
209	A	217	GLN	0	0.012	0.009	13.873	-0.270	-0.270	0.000	0.000	0.000	0.000
210	A	218	ILE	0	-0.008	-0.001	16.799	0.223	0.223	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.028	-0.017	10.237	0.161	0.161	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.836	-0.907	11.926	-26.155	-26.155	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.784	-0.867	14.246	-15.292	-15.292	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.079	-0.037	14.709	0.901	0.901	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.037	-0.031	10.244	0.047	0.047	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.771	-0.863	14.611	-15.702	-15.702	0.000	0.000	0.000	0.000
217	A	225	TYR	0	-0.015	-0.018	17.330	0.691	0.691	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.018	0.001	16.487	-0.418	-0.418	0.000	0.000	0.000	0.000
219	A	237	GLY	0	0.005	-0.007	19.149	0.860	0.860	0.000	0.000	0.000	0.000
220	A	238	ASP	-1	-0.874	-0.939	20.866	-13.727	-13.727	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.826	-0.913	21.035	-14.516	-14.516	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.043	-0.019	22.931	0.707	0.707	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.825	0.900	22.564	13.900	13.900	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.874	-0.929	25.185	-12.080	-12.080	0.000	0.000	0.000	0.000
225	A	243	ARG	1	0.774	0.911	27.553	9.949	9.949	0.000	0.000	0.000	0.000
226	A	244	LYS	1	0.831	0.909	22.367	14.150	14.150	0.000	0.000	0.000	0.000
227	A	245	LEU	0	-0.029	-0.006	26.525	-0.116	-0.116	0.000	0.000	0.000	0.000
228	A	246	THR	0	0.039	0.024	21.623	0.121	0.121	0.000	0.000	0.000	0.000
229	A	247	MET	0	0.007	0.014	21.112	0.548	0.548	0.000	0.000	0.000	0.000
230	A	248	PRO	0	0.018	-0.001	20.674	0.516	0.516	0.000	0.000	0.000	0.000
231	A	249	VAL	0	0.037	0.030	23.678	0.491	0.491	0.000	0.000	0.000	0.000
232	A	250	ILE	0	0.000	0.007	26.628	0.469	0.469	0.000	0.000	0.000	0.000
233	A	251	LYS	1	0.822	0.876	24.397	12.734	12.734	0.000	0.000	0.000	0.000
234	A	252	ALA	0	-0.015	-0.003	27.821	0.353	0.353	0.000	0.000	0.000	0.000
235	A	253	VAL	0	-0.009	-0.007	29.575	0.407	0.407	0.000	0.000	0.000	0.000
236	A	254	ALA	0	-0.021	-0.012	31.710	0.384	0.384	0.000	0.000	0.000	0.000
237	A	255	LEU	0	-0.034	-0.026	30.048	0.383	0.383	0.000	0.000	0.000	0.000
238	A	256	ALA	0	-0.029	0.013	33.805	0.134	0.134	0.000	0.000	0.000	0.000
239	A	257	ASP	-1	-0.801	-0.902	35.224	-8.024	-8.024	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.913	-0.949	38.706	-7.466	-7.466	0.000	0.000	0.000	0.000
241	A	259	ALA	0	-0.028	-0.023	39.640	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	260	GLU	-1	-0.750	-0.852	34.145	-9.577	-9.577	0.000	0.000	0.000	0.000
243	A	261	ARG	1	0.834	0.908	35.737	8.540	8.540	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.000	0.007	37.639	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	263	PHE	0	-0.035	-0.006	31.023	0.026	0.026	0.000	0.000	0.000	0.000
246	A	264	TRP	0	0.055	0.010	27.968	-0.182	-0.182	0.000	0.000	0.000	0.000
247	A	265	LYS	1	0.816	0.888	34.181	7.860	7.860	0.000	0.000	0.000	0.000
248	A	266	ARG	1	0.737	0.847	35.506	8.944	8.944	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.027	0.013	31.452	0.001	0.001	0.000	0.000	0.000	0.000
250	A	268	ILE	0	-0.007	0.014	29.083	-0.234	-0.234	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.776	-0.866	32.788	-8.114	-8.114	0.000	0.000	0.000	0.000
252	A	270	LYS	1	0.802	0.885	36.104	8.035	8.035	0.000	0.000	0.000	0.000
253	A	271	GLY	0	0.010	0.002	34.132	0.121	0.121	0.000	0.000	0.000	0.000
254	A	272	ASP	-1	-0.879	-0.914	35.100	-8.288	-8.288	0.000	0.000	0.000	0.000
255	A	273	GLN	0	-0.015	-0.041	29.288	-0.187	-0.187	0.000	0.000	0.000	0.000
256	A	274	GLN	0	-0.069	-0.048	33.742	0.206	0.206	0.000	0.000	0.000	0.000
257	A	275	ASP	-1	-0.903	-0.954	32.055	-9.918	-9.918	0.000	0.000	0.000	0.000
258	A	276	GLY	0	0.018	0.015	30.910	0.273	0.273	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.742	-0.845	30.956	-9.523	-9.523	0.000	0.000	0.000	0.000
260	A	278	LEU	0	0.016	0.027	23.391	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.842	-0.938	26.353	-12.001	-12.001	0.000	0.000	0.000	0.000
262	A	280	HIS	0	-0.053	-0.028	27.397	0.039	0.039	0.000	0.000	0.000	0.000
263	A	281	ALA	0	0.010	0.008	27.302	0.024	0.024	0.000	0.000	0.000	0.000
264	A	282	MET	0	0.031	0.013	21.237	-0.103	-0.103	0.000	0.000	0.000	0.000
265	A	283	ALA	0	-0.002	0.017	25.246	-0.179	-0.179	0.000	0.000	0.000	0.000
266	A	284	LEU	0	-0.069	-0.031	27.898	0.178	0.178	0.000	0.000	0.000	0.000
267	A	285	MET	0	-0.010	-0.002	24.023	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	286	THR	0	-0.062	-0.033	24.592	-0.276	-0.276	0.000	0.000	0.000	0.000
269	A	287	LYS	1	0.790	0.893	25.929	9.626	9.626	0.000	0.000	0.000	0.000
270	A	288	HIS	1	0.790	0.879	28.770	10.209	10.209	0.000	0.000	0.000	0.000
271	A	289	GLY	0	0.044	0.029	25.516	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	290	THR	0	-0.041	-0.037	24.301	-0.578	-0.578	0.000	0.000	0.000	0.000
273	A	291	LEU	0	0.056	0.040	19.826	-0.404	-0.404	0.000	0.000	0.000	0.000
274	A	292	GLU	-1	-0.760	-0.841	18.816	-17.710	-17.710	0.000	0.000	0.000	0.000
275	A	293	ALA	0	-0.021	-0.012	20.389	-0.386	-0.386	0.000	0.000	0.000	0.000
276	A	294	THR	0	-0.011	-0.020	18.319	0.077	0.077	0.000	0.000	0.000	0.000
277	A	295	ARG	1	0.792	0.852	14.456	18.991	18.991	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.005	-0.013	16.546	-0.793	-0.793	0.000	0.000	0.000	0.000
279	A	297	ALA	0	0.004	0.011	19.037	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	298	ALA	0	0.016	0.013	14.542	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	299	ILE	0	-0.021	-0.008	13.504	-0.646	-0.646	0.000	0.000	0.000	0.000
282	A	300	GLY	0	0.054	0.035	16.032	0.005	0.005	0.000	0.000	0.000	0.000
283	A	301	TRP	0	0.000	-0.002	17.716	0.727	0.727	0.000	0.000	0.000	0.000
284	A	302	THR	0	0.001	-0.011	12.096	-0.171	-0.171	0.000	0.000	0.000	0.000
285	A	303	ASP	-1	-0.784	-0.899	14.848	-19.619	-19.619	0.000	0.000	0.000	0.000
286	A	304	THR	0	-0.095	-0.044	16.942	1.227	1.227	0.000	0.000	0.000	0.000
287	A	305	ALA	0	0.036	0.016	15.027	0.822	0.822	0.000	0.000	0.000	0.000
288	A	306	ARG	1	0.741	0.838	11.512	23.495	23.495	0.000	0.000	0.000	0.000
289	A	307	LYS	1	0.870	0.934	16.304	14.226	14.226	0.000	0.000	0.000	0.000
290	A	308	ALA	0	-0.028	0.003	19.446	0.694	0.694	0.000	0.000	0.000	0.000
291	A	309	LEU	0	0.027	0.008	13.912	0.548	0.548	0.000	0.000	0.000	0.000
292	A	310	ALA	0	-0.017	0.004	18.469	0.340	0.340	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.863	0.933	20.604	11.497	11.497	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.041	0.003	18.341	0.461	0.461	0.000	0.000	0.000	0.000
295	A	313	PRO	0	0.024	0.006	21.160	-0.076	-0.076	0.000	0.000	0.000	0.000
296	A	314	ASP	-1	-0.863	-0.921	18.397	-14.631	-14.631	0.000	0.000	0.000	0.000
297	A	315	HIS	0	0.040	0.020	16.955	-0.158	-0.158	0.000	0.000	0.000	0.000
298	A	316	PRO	0	0.003	-0.006	13.549	-0.721	-0.721	0.000	0.000	0.000	0.000
299	A	317	LEU	0	0.022	-0.002	12.297	-1.334	-1.334	0.000	0.000	0.000	0.000
300	A	318	ARG	1	0.818	0.919	12.843	13.021	13.021	0.000	0.000	0.000	0.000
301	A	319	GLN	0	-0.025	-0.013	9.680	0.702	0.702	0.000	0.000	0.000	0.000
302	A	320	MET	0	-0.051	-0.028	8.264	-1.752	-1.752	0.000	0.000	0.000	0.000
303	A	321	LEU	0	0.031	0.025	8.628	-2.256	-2.256	0.000	0.000	0.000	0.000
304	A	322	ASP	-1	-0.773	-0.851	10.990	-21.926	-21.926	0.000	0.000	0.000	0.000
305	A	323	ASP	-1	-0.786	-0.886	5.785	-30.757	-30.757	0.000	0.000	0.000	0.000
306	A	324	LEU	0	-0.044	-0.023	6.058	-4.208	-4.208	0.000	0.000	0.000	0.000
307	A	325	ALA	0	0.017	0.010	7.400	-1.324	-1.324	0.000	0.000	0.000	0.000
308	A	326	ASP	-1	-0.792	-0.890	8.425	-27.970	-27.970	0.000	0.000	0.000	0.000
309	A	327	TYR	0	-0.042	-0.030	2.544	0.104	1.940	2.186	-1.119	-2.903	-0.010
310	A	328	VAL	0	-0.025	0.006	5.979	-3.977	-3.977	0.000	0.000	0.000	0.000
311	A	329	VAL	0	0.014	-0.001	8.793	0.306	0.306	0.000	0.000	0.000	0.000
312	A	330	GLU	-1	-0.787	-0.867	1.715	-157.230	-163.539	30.118	-14.601	-9.209	-0.178
313	A	331	ARG	1	0.782	0.873	5.759	33.673	33.673	0.000	0.000	0.000	0.000
314	A	332	VAL	0	-0.007	0.012	7.356	3.292	3.292	0.000	0.000	0.000	0.000
315	A	333	ARG	1	0.813	0.902	9.837	27.459	27.459	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LYS)