FMO DATABASE

FMODB ID: XQ81Y

Calculation Name: 4MZD-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q07596

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	359
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5828283.781619
FMO2-HF: Nuclear repulsion	5692067.702816
FMO2-HF: Total energy	-136216.078803
FMO2-MP2: Total energy	-136618.836054

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:223:ACE)

Summations of interaction energy for fragment #1(A:223:ACE)

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.
-0.711	1.012	-0.011	-0.763	-0.95	-0.003

Interaction energy analysis for fragmet #1(A:223:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.006

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	225	HIS	0	-0.013	-0.014	3.832	-0.032	1.271	-0.015	-0.615	-0.674	-0.002
4	A	226	ASP	-1	-0.901	-0.941	3.762	-0.100	0.320	0.004	-0.148	-0.276	-0.001
5	A	227	PHE	0	-0.020	-0.022	5.940	0.198	0.198	0.000	0.000	0.000	0.000
6	A	228	TRP	0	0.047	0.027	8.593	0.005	0.005	0.000	0.000	0.000	0.000
7	A	229	ASP	-1	-0.930	-0.970	9.449	0.257	0.257	0.000	0.000	0.000	0.000
8	A	230	TYR	0	-0.086	-0.041	11.584	0.022	0.022	0.000	0.000	0.000	0.000
9	A	231	GLN	0	-0.015	0.000	12.920	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	232	TRP	0	-0.017	-0.015	15.519	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	233	ASP	-1	-0.807	-0.912	18.132	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	234	MET	0	0.015	0.013	15.948	0.005	0.005	0.000	0.000	0.000	0.000
13	A	235	LYS	1	0.903	0.970	13.287	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	236	TYR	0	-0.016	-0.001	17.440	0.003	0.003	0.000	0.000	0.000	0.000
15	A	237	VAL	0	0.002	0.001	20.822	0.002	0.002	0.000	0.000	0.000	0.000
16	A	238	THR	0	-0.017	-0.012	17.348	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	239	ASN	0	0.008	0.008	19.025	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	240	ASN	0	-0.058	-0.049	14.451	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	241	GLY	0	0.054	0.027	14.105	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	242	GLU	-1	-0.890	-0.941	15.097	-0.106	-0.106	0.000	0.000	0.000	0.000
21	A	243	SER	0	-0.004	-0.027	17.794	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	244	TYR	0	-0.052	-0.035	13.752	0.000	0.000	0.000	0.000	0.000	0.000
23	A	245	ALA	0	-0.008	0.004	15.898	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	246	LEU	0	-0.058	-0.017	17.326	0.013	0.013	0.000	0.000	0.000	0.000
25	A	247	TYR	0	-0.119	-0.093	20.187	0.017	0.017	0.000	0.000	0.000	0.000
26	A	248	GLN	0	0.037	0.027	18.056	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	249	PRO	0	-0.017	0.001	20.135	0.018	0.018	0.000	0.000	0.000	0.000
28	A	250	SER	0	-0.050	-0.048	22.652	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	251	LYS	1	0.995	0.974	20.803	0.213	0.213	0.000	0.000	0.000	0.000
30	A	252	LYS	1	0.891	0.941	26.179	0.103	0.103	0.000	0.000	0.000	0.000
31	A	253	ILE	0	-0.056	0.005	26.067	0.010	0.010	0.000	0.000	0.000	0.000
32	A	254	SER	0	0.024	-0.013	27.167	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	255	VAL	0	-0.034	-0.008	26.378	0.009	0.009	0.000	0.000	0.000	0.000
34	A	256	GLY	0	-0.008	0.002	28.270	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	257	ILE	0	-0.007	-0.013	25.111	0.005	0.005	0.000	0.000	0.000	0.000
36	A	258	ILE	0	-0.038	-0.014	29.688	0.002	0.002	0.000	0.000	0.000	0.000
37	A	259	ASP	-1	-0.769	-0.875	29.434	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	260	SER	0	0.001	-0.027	29.261	0.001	0.001	0.000	0.000	0.000	0.000
39	A	261	GLY	0	0.004	0.014	29.594	0.003	0.003	0.000	0.000	0.000	0.000
40	A	262	ILE	0	-0.037	-0.031	22.601	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	263	MET	0	0.008	0.025	20.946	0.002	0.002	0.000	0.000	0.000	0.000
42	A	264	GLU	-1	-0.938	-0.982	21.995	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	265	GLU	-1	-0.903	-0.960	20.937	-0.120	-0.120	0.000	0.000	0.000	0.000
44	A	266	HIS	0	-0.016	-0.009	14.726	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	267	PRO	0	0.018	0.013	13.124	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	268	ASP	-1	-0.763	-0.851	11.857	-0.445	-0.445	0.000	0.000	0.000	0.000
47	A	269	LEU	0	-0.017	-0.031	14.378	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	270	SER	0	0.070	0.054	17.934	0.002	0.002	0.000	0.000	0.000	0.000
49	A	271	ASN	0	-0.065	-0.042	15.681	0.045	0.045	0.000	0.000	0.000	0.000
50	A	272	SER	0	-0.056	-0.041	19.050	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	273	LEU	0	-0.019	0.004	20.880	0.018	0.018	0.000	0.000	0.000	0.000
52	A	274	GLY	0	-0.016	-0.009	24.000	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	275	ASN	0	-0.036	-0.023	27.198	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	276	TYR	0	-0.068	-0.026	30.376	0.007	0.007	0.000	0.000	0.000	0.000
55	A	277	PHE	0	0.042	0.019	31.020	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	278	LYS	1	0.857	0.926	32.966	0.062	0.062	0.000	0.000	0.000	0.000
57	A	279	ASN	0	0.028	0.028	35.065	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	280	LEU	0	-0.098	-0.062	36.654	0.002	0.002	0.000	0.000	0.000	0.000
59	A	281	VAL	0	0.018	0.030	36.967	0.003	0.003	0.000	0.000	0.000	0.000
60	A	282	PRO	0	-0.027	-0.001	39.818	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	283	LYS	1	0.979	0.970	42.595	0.027	0.027	0.000	0.000	0.000	0.000
62	A	284	GLY	0	-0.005	0.003	43.613	0.001	0.001	0.000	0.000	0.000	0.000
63	A	285	GLY	0	0.005	0.008	41.533	0.001	0.001	0.000	0.000	0.000	0.000
64	A	286	PHE	0	-0.061	-0.049	41.578	0.001	0.001	0.000	0.000	0.000	0.000
65	A	287	ASP	-1	-0.837	-0.914	43.355	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	288	ASN	0	-0.082	-0.052	46.123	0.001	0.001	0.000	0.000	0.000	0.000
67	A	289	GLU	-1	-0.948	-0.962	43.910	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	290	GLU	-1	-0.768	-0.883	38.657	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	291	PRO	0	-0.023	-0.017	42.387	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	292	ASP	-1	-0.873	-0.930	38.558	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	293	GLU	-1	-0.837	-0.891	36.927	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	294	THR	0	0.050	0.005	39.143	0.001	0.001	0.000	0.000	0.000	0.000
73	A	295	GLY	0	-0.014	0.000	40.762	0.001	0.001	0.000	0.000	0.000	0.000
74	A	296	ASN	0	-0.025	-0.006	38.597	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	297	PRO	0	0.029	0.012	38.340	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	298	SER	0	0.009	-0.023	35.353	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	299	ASP	-1	-0.907	-0.926	33.707	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	300	ILE	0	-0.002	-0.006	28.775	0.004	0.004	0.000	0.000	0.000	0.000
79	A	301	VAL	0	0.086	0.044	28.406	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	302	ASP	-1	-0.761	-0.830	26.288	-0.064	-0.064	0.000	0.000	0.000	0.000
81	A	303	LYS	1	0.894	0.928	28.129	0.043	0.043	0.000	0.000	0.000	0.000
82	A	304	MET	0	-0.079	-0.022	29.765	0.004	0.004	0.000	0.000	0.000	0.000
83	A	305	GLY	0	0.037	0.027	25.548	0.004	0.004	0.000	0.000	0.000	0.000
84	A	306	HIS	1	0.804	0.877	25.069	0.048	0.048	0.000	0.000	0.000	0.000
85	A	307	GLY	0	0.014	0.004	26.127	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	308	THR	0	-0.007	-0.030	21.000	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	309	GLU	-1	-0.851	-0.907	21.585	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	310	VAL	0	-0.054	-0.033	22.004	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	311	ALA	0	-0.002	-0.007	22.401	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	312	GLY	0	0.041	0.027	18.694	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	313	GLN	0	-0.019	-0.025	18.429	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	314	ILE	0	-0.053	-0.025	20.586	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	315	THR	0	-0.024	-0.035	19.300	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	316	ALA	0	0.043	0.056	14.719	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	317	ASN	0	-0.031	-0.032	12.817	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	318	GLY	0	0.037	0.024	9.736	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	319	ASN	0	-0.014	-0.001	7.866	-0.286	-0.286	0.000	0.000	0.000	0.000
98	A	320	ILE	0	-0.046	0.000	8.942	0.101	0.101	0.000	0.000	0.000	0.000
99	A	321	LEU	0	-0.008	-0.002	10.397	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	322	GLY	0	0.047	0.030	13.601	0.057	0.057	0.000	0.000	0.000	0.000
101	A	323	VAL	0	-0.024	-0.017	16.836	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	324	ALA	0	-0.068	-0.031	19.445	0.001	0.001	0.000	0.000	0.000	0.000
103	A	325	PRO	0	-0.015	0.005	14.646	0.012	0.012	0.000	0.000	0.000	0.000
104	A	326	GLY	0	0.003	0.002	16.824	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	327	ILE	0	-0.085	-0.028	18.290	0.023	0.023	0.000	0.000	0.000	0.000
106	A	328	THR	0	0.012	0.020	21.848	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	329	VAL	0	-0.002	0.001	23.307	0.012	0.012	0.000	0.000	0.000	0.000
108	A	330	ASN	0	0.003	-0.001	25.727	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	331	ILE	0	0.026	0.023	25.889	0.003	0.003	0.000	0.000	0.000	0.000
110	A	332	TYR	0	-0.063	-0.076	29.893	0.003	0.003	0.000	0.000	0.000	0.000
111	A	333	ARG	1	0.804	0.902	32.157	0.052	0.052	0.000	0.000	0.000	0.000
112	A	334	VAL	0	-0.031	-0.025	33.808	0.004	0.004	0.000	0.000	0.000	0.000
113	A	335	PHE	0	0.005	-0.002	33.662	0.004	0.004	0.000	0.000	0.000	0.000
114	A	336	GLY	0	0.034	0.025	34.558	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	337	GLU	-1	-0.924	-0.981	33.961	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	338	ASN	0	-0.018	-0.013	35.456	0.001	0.001	0.000	0.000	0.000	0.000
117	A	339	LEU	0	-0.064	-0.025	36.873	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	340	SER	0	0.005	-0.008	38.017	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	341	LYS	1	0.855	0.920	40.094	0.027	0.027	0.000	0.000	0.000	0.000
120	A	342	SER	0	-0.009	-0.031	42.054	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	343	GLU	-1	-0.890	-0.939	43.589	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	344	TRP	0	0.039	0.007	39.608	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	345	VAL	0	0.029	0.025	38.093	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	346	ALA	0	-0.008	-0.010	39.841	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	347	ARG	1	0.815	0.897	42.187	0.037	0.037	0.000	0.000	0.000	0.000
126	A	348	ALA	0	0.034	0.019	36.609	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	349	ILE	0	-0.007	0.001	37.654	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	350	ARG	1	0.893	0.942	38.909	0.036	0.036	0.000	0.000	0.000	0.000
129	A	351	ARG	1	0.896	0.956	37.644	0.056	0.056	0.000	0.000	0.000	0.000
130	A	352	ALA	0	0.049	0.030	34.570	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	353	ALA	0	0.014	0.006	35.955	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	354	ASP	-1	-0.930	-0.943	38.329	-0.050	-0.050	0.000	0.000	0.000	0.000
133	A	355	ASP	-1	-0.839	-0.887	34.923	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	356	GLY	0	-0.044	-0.010	35.087	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	357	ASN	0	0.015	0.028	31.210	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	358	LYS	1	0.915	0.968	32.644	0.072	0.072	0.000	0.000	0.000	0.000
137	A	359	VAL	0	0.022	0.026	29.768	0.005	0.005	0.000	0.000	0.000	0.000
138	A	360	ILE	0	-0.014	0.001	31.498	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	361	ASN	0	0.053	0.040	28.760	0.002	0.002	0.000	0.000	0.000	0.000
140	A	362	ILE	0	0.001	-0.011	31.204	0.000	0.000	0.000	0.000	0.000	0.000
141	A	363	SER	0	-0.015	0.006	28.647	0.003	0.003	0.000	0.000	0.000	0.000
142	A	364	ALA	0	0.040	0.008	31.769	0.002	0.002	0.000	0.000	0.000	0.000
143	A	365	GLY	0	0.006	0.006	35.037	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	366	GLN	0	0.032	0.033	38.643	0.000	0.000	0.000	0.000	0.000	0.000
145	A	367	TYR	0	-0.048	-0.037	40.548	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	368	LEU	0	-0.032	-0.008	44.910	0.001	0.001	0.000	0.000	0.000	0.000
147	A	369	MET	0	0.011	0.016	48.035	0.001	0.001	0.000	0.000	0.000	0.000
148	A	370	ILE	0	-0.021	-0.018	50.209	0.000	0.000	0.000	0.000	0.000	0.000
149	A	371	SER	0	0.012	0.013	52.995	0.000	0.000	0.000	0.000	0.000	0.000
150	A	372	GLY	0	0.059	0.027	56.106	0.000	0.000	0.000	0.000	0.000	0.000
151	A	373	SER	0	-0.019	-0.020	58.464	0.000	0.000	0.000	0.000	0.000	0.000
152	A	374	TYR	0	0.031	-0.007	51.403	0.001	0.001	0.000	0.000	0.000	0.000
153	A	375	ASP	-1	-0.838	-0.956	57.912	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	376	ASP	-1	-0.816	-0.884	57.796	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	377	GLY	0	-0.041	-0.020	60.829	0.000	0.000	0.000	0.000	0.000	0.000
156	A	378	THR	0	-0.044	-0.016	57.424	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	379	ASN	0	-0.015	-0.029	55.021	0.000	0.000	0.000	0.000	0.000	0.000
158	A	380	ASP	-1	-0.711	-0.831	50.152	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	381	TYR	0	0.015	0.001	51.042	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	382	GLN	0	0.014	0.009	52.134	0.000	0.000	0.000	0.000	0.000	0.000
161	A	383	GLU	-1	-0.759	-0.869	46.873	-0.027	-0.027	0.000	0.000	0.000	0.000
162	A	384	TYR	0	0.020	0.013	47.547	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	385	LEU	0	-0.030	-0.025	48.133	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	386	ASN	0	0.010	0.005	47.786	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	387	TYR	0	-0.001	-0.023	41.130	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	388	LYS	1	0.943	0.988	44.806	0.025	0.025	0.000	0.000	0.000	0.000
167	A	389	SER	0	-0.025	-0.006	46.742	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	390	ALA	0	0.001	0.002	42.907	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	391	ILE	0	0.039	0.018	41.035	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	392	ASN	0	0.009	0.002	43.072	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	393	TYR	0	-0.125	-0.083	43.003	0.001	0.001	0.000	0.000	0.000	0.000
172	A	394	ALA	0	0.043	0.008	39.477	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	395	THR	0	0.020	0.008	40.980	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	396	ALA	0	-0.056	-0.021	42.468	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	397	LYS	1	0.888	0.959	40.994	0.051	0.051	0.000	0.000	0.000	0.000
176	A	398	GLY	0	-0.045	-0.030	39.977	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	399	SER	0	-0.061	-0.045	36.351	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	400	ILE	0	-0.032	-0.010	33.987	0.004	0.004	0.000	0.000	0.000	0.000
179	A	401	VAL	0	-0.008	-0.007	34.987	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	402	VAL	0	0.022	0.018	30.658	0.003	0.003	0.000	0.000	0.000	0.000
181	A	403	ALA	0	-0.003	-0.010	33.271	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	404	ALA	0	0.024	0.019	32.190	0.001	0.001	0.000	0.000	0.000	0.000
183	A	405	LEU	0	-0.038	-0.018	33.904	0.003	0.003	0.000	0.000	0.000	0.000
184	A	406	GLY	0	0.005	-0.010	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	407	ASN	0	-0.057	-0.026	32.374	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	408	ASP	-1	-0.832	-0.901	35.991	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	409	SER	0	-0.029	-0.022	38.219	0.002	0.002	0.000	0.000	0.000	0.000
188	A	410	LEU	0	-0.048	-0.019	39.753	0.002	0.002	0.000	0.000	0.000	0.000
189	A	411	ASN	0	0.060	0.034	41.525	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	412	ILE	0	0.010	-0.015	41.687	0.001	0.001	0.000	0.000	0.000	0.000
191	A	413	GLN	0	-0.031	-0.030	44.442	0.000	0.000	0.000	0.000	0.000	0.000
192	A	414	ASP	-1	-0.872	-0.915	47.021	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	415	ASN	0	0.023	-0.015	48.969	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	416	GLN	0	-0.001	-0.001	50.952	0.000	0.000	0.000	0.000	0.000	0.000
195	A	417	THR	0	0.009	0.001	46.862	0.001	0.001	0.000	0.000	0.000	0.000
196	A	418	MET	0	-0.008	0.021	44.303	0.000	0.000	0.000	0.000	0.000	0.000
197	A	419	ILE	0	-0.020	-0.005	48.407	0.000	0.000	0.000	0.000	0.000	0.000
198	A	420	ASN	0	-0.009	-0.015	50.746	0.000	0.000	0.000	0.000	0.000	0.000
199	A	421	PHE	0	0.001	0.007	42.646	0.001	0.001	0.000	0.000	0.000	0.000
200	A	422	LEU	0	0.014	-0.004	47.217	0.000	0.000	0.000	0.000	0.000	0.000
201	A	423	LYS	1	0.916	0.961	49.503	0.010	0.010	0.000	0.000	0.000	0.000
202	A	424	ARG	1	0.913	0.978	44.123	0.010	0.010	0.000	0.000	0.000	0.000
203	A	425	PHE	0	-0.073	-0.029	44.664	0.000	0.000	0.000	0.000	0.000	0.000
204	A	426	ARG	1	0.793	0.880	46.346	0.018	0.018	0.000	0.000	0.000	0.000
205	A	427	SER	0	0.045	0.031	52.323	0.001	0.001	0.000	0.000	0.000	0.000
206	A	428	ILE	0	-0.044	-0.023	52.678	0.000	0.000	0.000	0.000	0.000	0.000
207	A	429	LYS	1	0.838	0.952	56.995	0.012	0.012	0.000	0.000	0.000	0.000
208	A	430	VAL	0	-0.044	-0.021	59.930	0.001	0.001	0.000	0.000	0.000	0.000
209	A	431	PRO	0	0.011	-0.001	56.286	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	432	GLY	0	0.048	0.018	55.493	0.000	0.000	0.000	0.000	0.000	0.000
211	A	433	LYS	1	0.910	0.957	49.228	0.019	0.019	0.000	0.000	0.000	0.000
212	A	434	VAL	0	0.000	-0.006	47.218	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	435	VAL	0	-0.023	-0.012	45.992	0.000	0.000	0.000	0.000	0.000	0.000
214	A	436	ASP	-1	-0.727	-0.856	40.006	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	437	ALA	0	-0.032	0.003	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	438	PRO	0	0.054	0.001	38.515	0.000	0.000	0.000	0.000	0.000	0.000
217	A	439	SER	0	0.021	-0.012	37.900	0.000	0.000	0.000	0.000	0.000	0.000
218	A	440	VAL	0	-0.016	-0.012	39.543	0.000	0.000	0.000	0.000	0.000	0.000
219	A	441	PHE	0	-0.069	-0.031	42.657	0.001	0.001	0.000	0.000	0.000	0.000
220	A	442	GLU	-1	-0.831	-0.915	42.160	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	443	ASP	-1	-0.955	-0.981	41.929	-0.039	-0.039	0.000	0.000	0.000	0.000
222	A	444	VAL	0	-0.102	-0.034	37.401	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	445	ILE	0	-0.025	-0.011	33.266	0.002	0.002	0.000	0.000	0.000	0.000
224	A	446	ALA	0	0.030	0.019	35.186	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	447	VAL	0	-0.008	-0.005	29.806	0.000	0.000	0.000	0.000	0.000	0.000
226	A	448	GLY	0	0.014	0.014	33.199	0.001	0.001	0.000	0.000	0.000	0.000
227	A	449	GLY	0	0.025	-0.002	29.914	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	450	ILE	0	-0.015	0.011	27.151	0.003	0.003	0.000	0.000	0.000	0.000
229	A	451	ASP	-1	-0.779	-0.915	27.307	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	452	GLY	0	0.012	-0.009	24.733	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	453	TYR	0	-0.124	-0.063	25.372	0.005	0.005	0.000	0.000	0.000	0.000
232	A	454	GLY	0	-0.001	0.015	28.135	0.000	0.000	0.000	0.000	0.000	0.000
233	A	455	ASN	0	-0.016	0.002	29.374	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	456	ILE	0	-0.009	-0.007	31.431	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	457	SER	0	-0.028	-0.025	29.773	0.002	0.002	0.000	0.000	0.000	0.000
236	A	458	ASP	-1	-0.780	-0.876	32.423	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	459	PHE	0	-0.006	0.007	29.453	0.000	0.000	0.000	0.000	0.000	0.000
238	A	460	SER	0	-0.008	0.005	33.365	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	461	ASN	0	-0.031	-0.016	35.320	0.004	0.004	0.000	0.000	0.000	0.000
240	A	462	ILE	0	0.012	0.010	37.104	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	463	GLY	0	0.021	-0.010	38.796	0.001	0.001	0.000	0.000	0.000	0.000
242	A	464	ALA	0	-0.002	0.002	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	465	ASP	-1	-0.921	-0.957	40.682	-0.027	-0.027	0.000	0.000	0.000	0.000
244	A	466	ALA	0	-0.075	-0.029	35.991	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	467	ILE	0	-0.059	-0.020	30.625	0.001	0.001	0.000	0.000	0.000	0.000
246	A	468	TYR	0	0.038	0.016	31.344	0.000	0.000	0.000	0.000	0.000	0.000
247	A	469	ALA	0	0.009	-0.003	25.978	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	470	PRO	0	-0.045	-0.013	23.138	0.004	0.004	0.000	0.000	0.000	0.000
249	A	471	ALA	0	0.024	0.027	25.050	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	472	GLY	0	0.045	0.029	26.037	0.001	0.001	0.000	0.000	0.000	0.000
251	A	473	THR	0	-0.013	-0.006	26.681	0.001	0.001	0.000	0.000	0.000	0.000
252	A	474	THR	0	-0.031	-0.042	29.107	0.001	0.001	0.000	0.000	0.000	0.000
253	A	475	ALA	0	0.014	0.006	31.774	0.002	0.002	0.000	0.000	0.000	0.000
254	A	476	ASN	0	-0.058	-0.061	29.211	0.002	0.002	0.000	0.000	0.000	0.000
255	A	477	PHE	0	0.020	0.017	29.964	0.002	0.002	0.000	0.000	0.000	0.000
256	A	478	LYS	1	0.922	0.951	32.178	0.004	0.004	0.000	0.000	0.000	0.000
257	A	479	LYS	1	0.896	0.971	34.807	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	480	TYR	0	-0.036	-0.032	32.233	0.001	0.001	0.000	0.000	0.000	0.000
259	A	481	GLY	0	0.059	0.048	34.823	0.002	0.002	0.000	0.000	0.000	0.000
260	A	482	GLN	0	0.019	-0.005	30.448	0.000	0.000	0.000	0.000	0.000	0.000
261	A	483	ASP	-1	-0.847	-0.920	30.314	0.027	0.027	0.000	0.000	0.000	0.000
262	A	484	LYS	1	0.858	0.948	30.191	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	485	PHE	0	-0.048	-0.015	26.613	0.005	0.005	0.000	0.000	0.000	0.000
264	A	486	VAL	0	0.048	0.012	24.901	0.003	0.003	0.000	0.000	0.000	0.000
265	A	487	SER	0	-0.028	-0.020	25.434	0.008	0.008	0.000	0.000	0.000	0.000
266	A	488	GLN	0	0.003	-0.016	26.621	0.004	0.004	0.000	0.000	0.000	0.000
267	A	489	GLY	0	0.029	0.023	23.570	0.003	0.003	0.000	0.000	0.000	0.000
268	A	490	TYR	0	-0.050	-0.022	23.483	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	491	TYR	0	-0.004	0.003	19.769	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	492	LEU	0	-0.007	0.007	17.866	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	493	LYS	1	0.920	0.955	19.928	-0.037	-0.037	0.000	0.000	0.000	0.000
272	A	494	ASP	-1	-0.827	-0.894	22.344	0.008	0.008	0.000	0.000	0.000	0.000
273	A	495	TRP	0	-0.052	-0.031	23.483	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	496	LEU	0	-0.019	0.004	20.359	0.006	0.006	0.000	0.000	0.000	0.000
275	A	497	PHE	0	0.015	0.010	12.983	0.006	0.006	0.000	0.000	0.000	0.000
276	A	498	THR	0	-0.018	-0.014	17.272	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	499	THR	0	0.034	0.017	15.817	0.007	0.007	0.000	0.000	0.000	0.000
278	A	500	THR	0	-0.014	-0.038	18.041	0.010	0.010	0.000	0.000	0.000	0.000
279	A	501	ASN	0	-0.009	-0.019	20.416	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	502	THR	0	0.019	0.009	20.380	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	503	GLY	0	-0.009	-0.004	18.848	0.004	0.004	0.000	0.000	0.000	0.000
282	A	504	TRP	0	-0.031	-0.009	12.695	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	505	TYR	0	-0.023	-0.054	12.341	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	506	GLN	0	-0.006	0.003	17.282	0.017	0.017	0.000	0.000	0.000	0.000
285	A	507	TYR	0	-0.016	-0.010	16.836	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	508	VAL	0	-0.008	0.007	21.504	0.004	0.004	0.000	0.000	0.000	0.000
287	A	509	TYR	0	-0.010	-0.013	24.331	0.003	0.003	0.000	0.000	0.000	0.000
288	A	510	GLY	0	0.039	0.024	26.870	0.000	0.000	0.000	0.000	0.000	0.000
289	A	511	ASN	0	0.006	-0.035	28.305	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	512	SER	0	-0.068	-0.039	28.768	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	513	PHE	0	0.077	0.018	23.990	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	514	ALA	0	-0.008	0.013	24.691	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	515	THR	0	0.006	-0.030	26.981	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	516	PRO	0	0.016	0.022	24.178	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	517	LYS	1	0.854	0.925	21.013	0.070	0.070	0.000	0.000	0.000	0.000
296	A	518	VAL	0	0.025	0.008	24.289	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	519	SER	0	-0.047	-0.046	27.282	0.000	0.000	0.000	0.000	0.000	0.000
298	A	520	GLY	0	0.046	0.018	23.777	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	521	ALA	0	0.026	0.017	24.568	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	522	LEU	0	-0.016	-0.019	25.386	0.002	0.002	0.000	0.000	0.000	0.000
301	A	523	ALA	0	0.011	0.007	26.163	0.003	0.003	0.000	0.000	0.000	0.000
302	A	524	LEU	0	0.023	0.011	21.512	0.000	0.000	0.000	0.000	0.000	0.000
303	A	525	VAL	0	-0.008	0.010	25.750	0.003	0.003	0.000	0.000	0.000	0.000
304	A	526	VAL	0	-0.052	-0.032	28.981	0.004	0.004	0.000	0.000	0.000	0.000
305	A	527	ASP	-1	-0.798	-0.858	26.623	-0.125	-0.125	0.000	0.000	0.000	0.000
306	A	528	LYS	1	0.933	0.993	26.462	0.104	0.104	0.000	0.000	0.000	0.000
307	A	529	TYR	0	-0.101	-0.079	28.772	0.006	0.006	0.000	0.000	0.000	0.000
308	A	530	GLY	0	-0.014	0.012	32.120	0.006	0.006	0.000	0.000	0.000	0.000
309	A	531	ILE	0	-0.058	-0.026	33.671	0.007	0.007	0.000	0.000	0.000	0.000
310	A	532	LYS	1	0.964	0.970	35.533	0.062	0.062	0.000	0.000	0.000	0.000
311	A	533	ASN	0	-0.011	-0.007	38.191	0.001	0.001	0.000	0.000	0.000	0.000
312	A	534	PRO	0	0.111	0.060	37.685	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	535	ASN	0	0.062	0.026	38.639	0.000	0.000	0.000	0.000	0.000	0.000
314	A	536	GLN	0	-0.020	-0.037	38.474	0.002	0.002	0.000	0.000	0.000	0.000
315	A	537	LEU	0	0.010	0.019	32.368	0.000	0.000	0.000	0.000	0.000	0.000
316	A	538	LYS	1	0.944	0.974	35.353	0.039	0.039	0.000	0.000	0.000	0.000
317	A	539	ARG	1	0.883	0.945	36.895	0.041	0.041	0.000	0.000	0.000	0.000
318	A	540	PHE	0	-0.002	-0.001	31.073	0.002	0.002	0.000	0.000	0.000	0.000
319	A	541	LEU	0	0.055	0.029	30.585	0.000	0.000	0.000	0.000	0.000	0.000
320	A	542	LEU	0	-0.040	-0.014	33.420	0.001	0.001	0.000	0.000	0.000	0.000
321	A	543	MET	0	-0.067	-0.034	35.933	0.003	0.003	0.000	0.000	0.000	0.000
322	A	544	ASN	0	-0.074	-0.040	31.633	0.004	0.004	0.000	0.000	0.000	0.000
323	A	545	SER	0	0.004	-0.002	30.935	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	546	PRO	0	-0.010	0.018	29.315	0.004	0.004	0.000	0.000	0.000	0.000
325	A	547	GLU	-1	-0.924	-0.963	32.519	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	548	VAL	0	0.001	0.002	29.938	0.002	0.002	0.000	0.000	0.000	0.000
327	A	549	ASN	0	-0.055	-0.039	33.397	0.000	0.000	0.000	0.000	0.000	0.000
328	A	550	GLY	0	0.050	0.022	36.478	0.001	0.001	0.000	0.000	0.000	0.000
329	A	551	ASN	0	-0.032	-0.011	34.631	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	552	ARG	1	0.941	0.987	34.098	0.033	0.033	0.000	0.000	0.000	0.000
331	A	553	VAL	0	0.013	0.002	28.882	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	554	LEU	0	-0.003	-0.008	24.792	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	555	ASN	0	0.026	0.016	25.199	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	556	ILE	0	0.026	0.000	21.171	0.002	0.002	0.000	0.000	0.000	0.000
335	A	557	VAL	0	0.027	0.023	21.827	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	558	ASP	-1	-0.884	-0.944	24.281	-0.049	-0.049	0.000	0.000	0.000	0.000
337	A	559	LEU	0	-0.067	-0.029	27.019	0.002	0.002	0.000	0.000	0.000	0.000
338	A	560	LEU	0	-0.021	-0.022	22.502	0.002	0.002	0.000	0.000	0.000	0.000
339	A	561	ASN	0	0.002	0.007	26.042	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	562	GLY	0	-0.025	0.005	28.781	0.004	0.004	0.000	0.000	0.000	0.000
341	A	563	LYS	1	0.940	0.974	31.993	0.038	0.038	0.000	0.000	0.000	0.000
342	A	564	ASN	0	-0.072	-0.028	34.166	0.004	0.004	0.000	0.000	0.000	0.000
343	A	565	LYS	1	1.006	0.995	36.380	0.044	0.044	0.000	0.000	0.000	0.000
344	A	566	ALA	0	0.010	0.012	38.046	0.003	0.003	0.000	0.000	0.000	0.000
345	A	567	NME	0	-0.006	0.007	38.577	0.002	0.002	0.000	0.000	0.000	0.000
346	A	634	ACE	0	0.005	-0.008	53.959	0.000	0.000	0.000	0.000	0.000	0.000
347	A	635	ALA	0	0.008	-0.004	50.045	0.000	0.000	0.000	0.000	0.000	0.000
348	A	636	ASN	0	0.032	0.029	47.998	0.000	0.000	0.000	0.000	0.000	0.000
349	A	637	ASN	0	-0.011	-0.025	45.124	0.000	0.000	0.000	0.000	0.000	0.000
350	A	638	ARG	1	1.021	0.999	37.729	0.022	0.022	0.000	0.000	0.000	0.000
351	A	639	ASN	0	-0.021	0.011	42.217	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	640	SER	0	0.032	0.032	44.557	0.001	0.001	0.000	0.000	0.000	0.000
353	A	641	ARG	1	0.812	0.887	46.551	0.016	0.016	0.000	0.000	0.000	0.000
354	A	642	GLY	0	0.023	0.014	46.952	0.000	0.000	0.000	0.000	0.000	0.000
355	A	643	ALA	0	-0.042	-0.009	42.970	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	644	VAL	0	-0.057	-0.011	38.093	0.000	0.000	0.000	0.000	0.000	0.000
357	A	645	SER	0	-0.003	-0.012	37.401	0.000	0.000	0.000	0.000	0.000	0.000
358	A	646	VAL	0	0.054	0.023	31.933	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	647	ARG	0	0.047	0.046	31.147	-0.005	-0.005	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:223:ACE)