FMO DATABASE

FMODB ID: N1VRQ

Calculation Name: 3ZLC-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZLC

Chain ID: A

ChEMBL ID:

UniProt ID: Q04651

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2862246.636984
FMO2-HF: Nuclear repulsion	2770574.529819
FMO2-HF: Total energy	-91672.107165
FMO2-MP2: Total energy	-91941.317249

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:50:ACE )

Summations of interaction energy for fragment #1(A:50: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.
0.195	1.349	-0.005	-0.511	-0.638	-0.001

Interaction energy analysis for fragmet #1(A:50:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.017

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	52	ASP	-1	-0.903	-0.931	3.841	-0.021	1.083	-0.006	-0.455	-0.643	-0.001
4	A	53	GLN	0	-0.009	-0.009	6.670	-0.137	-0.137	0.000	0.000	0.000	0.000
5	A	54	GLN	0	-0.022	-0.008	10.363	0.091	0.091	0.000	0.000	0.000	0.000
6	A	55	TYR	0	0.017	0.019	13.170	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	56	VAL	0	-0.047	-0.029	16.154	0.010	0.010	0.000	0.000	0.000	0.000
8	A	57	VAL	0	0.007	-0.012	18.866	0.008	0.008	0.000	0.000	0.000	0.000
9	A	58	ASP	-1	-0.870	-0.911	22.101	-0.177	-0.177	0.000	0.000	0.000	0.000
10	A	59	SER	0	-0.085	-0.044	23.095	0.019	0.019	0.000	0.000	0.000	0.000
11	A	60	GLN	0	-0.060	-0.048	23.875	0.004	0.004	0.000	0.000	0.000	0.000
12	A	61	VAL	0	0.050	0.041	25.609	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	62	ARG	1	0.915	0.968	22.561	0.187	0.187	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.865	-0.935	28.740	-0.090	-0.090	0.000	0.000	0.000	0.000
15	A	64	THR	0	-0.088	-0.035	31.276	0.004	0.004	0.000	0.000	0.000	0.000
16	A	65	VAL	0	-0.012	-0.006	27.303	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	66	GLN	0	0.032	0.019	29.088	0.011	0.011	0.000	0.000	0.000	0.000
18	A	67	ILE	0	0.000	0.005	29.186	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	68	ASN	0	-0.010	-0.002	27.225	0.014	0.014	0.000	0.000	0.000	0.000
20	A	69	MET	0	-0.028	-0.008	30.500	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	70	ASP	-1	-0.802	-0.882	32.360	-0.063	-0.063	0.000	0.000	0.000	0.000
22	A	71	ILE	0	0.000	-0.012	33.610	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	72	TYR	0	0.027	0.027	36.284	0.003	0.003	0.000	0.000	0.000	0.000
24	A	73	VAL	0	0.032	0.000	39.290	0.000	0.000	0.000	0.000	0.000	0.000
25	A	74	ASN	0	-0.072	-0.028	42.077	0.002	0.002	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.007	-0.035	44.987	0.003	0.003	0.000	0.000	0.000	0.000
27	A	76	LYS	1	0.964	0.986	46.579	0.028	0.028	0.000	0.000	0.000	0.000
28	A	162	CYS	0	0.015	0.041	44.007	0.000	0.000	0.000	0.000	0.000	0.000
29	A	78	ASP	-1	-0.863	-0.918	47.673	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	79	TRP	0	-0.047	-0.041	50.253	0.001	0.001	0.000	0.000	0.000	0.000
31	A	80	LEU	0	-0.029	-0.007	44.257	0.000	0.000	0.000	0.000	0.000	0.000
32	A	81	GLN	0	-0.052	-0.028	46.966	0.000	0.000	0.000	0.000	0.000	0.000
33	A	82	ILE	0	0.071	0.036	40.438	0.000	0.000	0.000	0.000	0.000	0.000
34	A	83	ASN	0	-0.053	-0.030	42.911	0.001	0.001	0.000	0.000	0.000	0.000
35	A	84	VAL	0	0.069	0.048	38.256	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	85	ARG	1	0.871	0.934	40.185	0.054	0.054	0.000	0.000	0.000	0.000
37	A	86	ASP	-1	-0.732	-0.832	37.973	-0.069	-0.069	0.000	0.000	0.000	0.000
38	A	87	GLN	0	-0.044	-0.030	37.342	0.004	0.004	0.000	0.000	0.000	0.000
39	A	88	THR	0	-0.130	-0.085	39.219	0.003	0.003	0.000	0.000	0.000	0.000
40	A	89	MET	0	-0.062	-0.017	41.322	0.003	0.003	0.000	0.000	0.000	0.000
41	A	90	ASP	-1	-0.907	-0.960	43.858	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	91	ARG	1	0.879	0.934	44.770	0.042	0.042	0.000	0.000	0.000	0.000
43	A	92	LYS	1	0.989	1.004	40.047	0.063	0.063	0.000	0.000	0.000	0.000
44	A	93	LEU	0	-0.029	-0.026	43.839	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	94	VAL	0	-0.002	0.004	40.082	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	95	LEU	0	-0.075	-0.046	43.139	0.002	0.002	0.000	0.000	0.000	0.000
47	A	96	GLU	-1	-0.943	-0.982	42.803	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	97	GLU	-1	-0.937	-0.961	38.330	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	98	LEU	0	-0.069	-0.025	37.049	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	99	GLN	0	-0.009	0.012	39.683	0.003	0.003	0.000	0.000	0.000	0.000
51	A	100	LEU	0	-0.030	-0.029	41.007	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	101	GLU	-1	-0.913	-0.960	42.642	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	102	GLU	-1	-0.903	-0.971	44.252	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	103	MET	0	-0.049	0.000	40.258	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	104	PRO	0	-0.063	-0.026	44.819	0.001	0.001	0.000	0.000	0.000	0.000
56	A	105	PHE	0	-0.002	-0.027	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	106	PHE	0	-0.007	-0.011	37.839	0.003	0.003	0.000	0.000	0.000	0.000
58	A	107	ILE	0	0.040	0.021	36.637	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	108	PRO	0	0.015	0.019	34.138	0.004	0.004	0.000	0.000	0.000	0.000
60	A	109	TYR	0	-0.024	-0.029	33.876	0.002	0.002	0.000	0.000	0.000	0.000
61	A	110	ASP	-1	-0.940	-0.967	28.797	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	111	THR	0	-0.007	0.017	29.581	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	112	LYS	1	0.867	0.930	26.196	0.080	0.080	0.000	0.000	0.000	0.000
64	A	113	VAL	0	0.087	0.024	31.417	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	114	ASN	0	0.004	-0.022	30.697	0.004	0.004	0.000	0.000	0.000	0.000
66	A	115	ASP	-1	-0.861	-0.928	34.469	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	116	ILE	0	-0.016	-0.005	34.401	0.003	0.003	0.000	0.000	0.000	0.000
68	A	117	ASN	0	-0.099	-0.061	37.375	0.002	0.002	0.000	0.000	0.000	0.000
69	A	118	GLU	-1	-0.871	-0.902	40.307	-0.021	-0.021	0.000	0.000	0.000	0.000
70	A	119	NME	0	-0.091	-0.051	42.421	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	128	ACE	0	-0.008	-0.021	39.208	0.000	0.000	0.000	0.000	0.000	0.000
72	A	129	GLY	0	-0.033	-0.031	37.538	0.002	0.002	0.000	0.000	0.000	0.000
73	A	130	GLU	-1	-0.841	-0.910	36.979	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	131	ALA	0	0.015	0.011	37.949	0.001	0.001	0.000	0.000	0.000	0.000
75	A	132	ILE	0	-0.041	-0.021	37.686	0.000	0.000	0.000	0.000	0.000	0.000
76	A	133	PRO	0	0.048	0.034	40.677	0.002	0.002	0.000	0.000	0.000	0.000
77	A	134	ALA	0	0.008	0.004	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	135	GLU	-1	-0.904	-0.952	44.905	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	136	PHE	0	-0.034	-0.029	43.023	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	137	ARG	1	0.852	0.950	36.954	0.030	0.030	0.000	0.000	0.000	0.000
81	A	138	GLU	-1	-0.917	-0.961	39.337	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	139	LYS	1	0.775	0.893	42.318	0.028	0.028	0.000	0.000	0.000	0.000
83	A	140	LEU	0	0.018	0.009	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	141	ASP	-1	-0.848	-0.944	46.054	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	142	THR	0	-0.097	-0.049	47.312	0.000	0.000	0.000	0.000	0.000	0.000
86	A	143	ARG	1	0.853	0.918	47.302	0.023	0.023	0.000	0.000	0.000	0.000
87	A	144	SER	0	0.065	0.049	43.482	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	145	PHE	0	0.012	0.010	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	146	NME	0	0.007	0.014	40.543	0.001	0.001	0.000	0.000	0.000	0.000
90	A	153	ACE	0	0.036	0.006	51.508	0.000	0.000	0.000	0.000	0.000	0.000
91	A	154	ALA	0	-0.077	-0.041	52.334	0.001	0.001	0.000	0.000	0.000	0.000
92	A	155	HIS	0	0.015	0.010	50.255	0.000	0.000	0.000	0.000	0.000	0.000
93	A	156	LEU	0	0.045	0.022	52.762	0.000	0.000	0.000	0.000	0.000	0.000
94	A	157	PRO	0	0.087	0.033	52.280	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	158	GLU	-1	-0.930	-0.952	49.641	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	159	PHE	0	0.024	0.005	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	160	ASN	0	-0.042	-0.002	47.670	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	161	GLY	0	0.029	0.020	45.289	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	163	HIS	0	0.043	0.003	36.276	0.002	0.002	0.000	0.000	0.000	0.000
100	A	164	VAL	0	-0.015	-0.018	38.684	0.001	0.001	0.000	0.000	0.000	0.000
101	A	165	PHE	0	-0.012	-0.004	35.545	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	166	GLY	0	0.029	0.020	34.995	0.004	0.004	0.000	0.000	0.000	0.000
103	A	167	SER	0	-0.016	-0.024	31.077	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	168	ILE	0	-0.003	-0.006	33.844	0.005	0.005	0.000	0.000	0.000	0.000
105	A	169	PRO	0	-0.023	0.008	33.621	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	170	VAL	0	-0.034	-0.015	33.067	0.007	0.007	0.000	0.000	0.000	0.000
107	A	171	ASN	0	0.000	-0.015	33.684	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	172	ARG	1	0.871	0.950	24.311	0.153	0.153	0.000	0.000	0.000	0.000
109	A	173	VAL	0	-0.043	-0.032	31.908	0.000	0.000	0.000	0.000	0.000	0.000
110	A	174	SER	0	-0.028	-0.019	33.915	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	175	GLY	0	0.062	0.009	34.948	0.005	0.005	0.000	0.000	0.000	0.000
112	A	176	GLU	-1	-0.864	-0.925	36.149	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	177	LEU	0	0.022	0.021	35.590	0.002	0.002	0.000	0.000	0.000	0.000
114	A	178	GLN	0	-0.127	-0.090	38.225	0.002	0.002	0.000	0.000	0.000	0.000
115	A	179	ILE	0	0.079	0.052	38.548	0.001	0.001	0.000	0.000	0.000	0.000
116	A	180	THR	0	-0.011	-0.008	42.521	0.001	0.001	0.000	0.000	0.000	0.000
117	A	181	ALA	0	0.063	0.030	46.118	0.000	0.000	0.000	0.000	0.000	0.000
118	A	182	LYS	1	0.865	0.947	49.588	0.034	0.034	0.000	0.000	0.000	0.000
119	A	183	SER	0	-0.036	-0.031	51.749	0.002	0.002	0.000	0.000	0.000	0.000
120	A	184	LEU	0	-0.015	-0.005	54.270	0.000	0.000	0.000	0.000	0.000	0.000
121	A	185	GLY	0	-0.004	-0.003	57.163	0.001	0.001	0.000	0.000	0.000	0.000
122	A	186	TYR	0	0.042	0.008	59.272	0.000	0.000	0.000	0.000	0.000	0.000
123	A	187	VAL	0	-0.012	-0.005	63.050	0.000	0.000	0.000	0.000	0.000	0.000
124	A	188	ALA	0	-0.016	-0.013	64.238	0.001	0.001	0.000	0.000	0.000	0.000
125	A	189	SER	0	0.025	0.005	61.364	0.000	0.000	0.000	0.000	0.000	0.000
126	A	190	ARG	1	0.846	0.939	59.084	0.025	0.025	0.000	0.000	0.000	0.000
127	A	191	LYS	1	0.999	0.999	54.841	0.025	0.025	0.000	0.000	0.000	0.000
128	A	192	ALA	0	0.053	0.041	53.274	0.001	0.001	0.000	0.000	0.000	0.000
129	A	193	PRO	0	0.003	0.007	55.282	0.000	0.000	0.000	0.000	0.000	0.000
130	A	194	LEU	0	-0.006	-0.023	53.665	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	195	GLU	-1	-0.942	-0.948	53.514	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	196	GLU	-1	-0.939	-0.984	53.463	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	197	LEU	0	-0.129	-0.052	49.797	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	198	LYS	1	0.893	0.931	47.197	0.029	0.029	0.000	0.000	0.000	0.000
135	A	199	PHE	0	-0.008	-0.006	43.277	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	200	ASN	0	0.018	0.021	41.942	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	201	HIS	0	-0.036	0.000	36.380	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	202	VAL	0	0.023	0.012	34.632	0.001	0.001	0.000	0.000	0.000	0.000
139	A	203	ILE	0	-0.027	-0.008	30.869	0.000	0.000	0.000	0.000	0.000	0.000
140	A	204	ASN	0	-0.022	-0.033	31.282	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	205	GLU	-1	-0.822	-0.904	27.342	-0.119	-0.119	0.000	0.000	0.000	0.000
142	A	206	PHE	0	-0.022	-0.018	28.221	0.007	0.007	0.000	0.000	0.000	0.000
143	A	207	SER	0	-0.018	0.001	25.022	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	208	PHE	0	0.000	-0.004	25.414	0.010	0.010	0.000	0.000	0.000	0.000
145	A	209	GLY	0	-0.010	-0.009	24.527	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	210	ASP	-1	-0.864	-0.919	22.660	-0.155	-0.155	0.000	0.000	0.000	0.000
147	A	211	PHE	0	0.041	0.009	22.221	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	212	TYR	0	-0.049	-0.035	16.172	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	213	PRO	0	-0.030	-0.032	15.292	0.007	0.007	0.000	0.000	0.000	0.000
150	A	214	TYR	0	-0.077	-0.046	11.937	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	215	ILE	0	-0.049	0.011	15.251	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	216	ASP	-1	-0.911	-0.957	18.152	-0.143	-0.143	0.000	0.000	0.000	0.000
153	A	217	ASN	0	-0.075	-0.038	19.994	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	218	PRO	0	-0.024	-0.019	23.074	0.012	0.012	0.000	0.000	0.000	0.000
155	A	219	LEU	0	-0.025	-0.026	25.204	0.010	0.010	0.000	0.000	0.000	0.000
156	A	220	ASP	-1	-0.758	-0.845	25.137	-0.112	-0.112	0.000	0.000	0.000	0.000
157	A	221	ASN	0	-0.024	-0.002	26.181	0.007	0.007	0.000	0.000	0.000	0.000
158	A	222	THR	0	-0.108	-0.057	29.040	0.006	0.006	0.000	0.000	0.000	0.000
159	A	223	ALA	0	0.031	0.013	31.571	0.000	0.000	0.000	0.000	0.000	0.000
160	A	224	GLN	0	0.008	0.004	35.352	0.004	0.004	0.000	0.000	0.000	0.000
161	A	225	PHE	0	-0.053	-0.045	38.076	0.000	0.000	0.000	0.000	0.000	0.000
162	A	226	ASN	0	0.122	0.062	41.632	0.002	0.002	0.000	0.000	0.000	0.000
163	A	227	GLN	0	-0.039	-0.030	44.728	0.000	0.000	0.000	0.000	0.000	0.000
164	A	228	ASP	-1	-0.879	-0.924	47.877	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	229	GLU	-1	-1.040	-1.007	46.634	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	230	PRO	0	0.052	0.036	46.773	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	231	LEU	0	-0.061	-0.040	47.247	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	232	THR	0	-0.045	-0.025	42.999	0.000	0.000	0.000	0.000	0.000	0.000
169	A	233	THR	0	-0.039	-0.007	42.787	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	234	TYR	0	0.029	0.009	38.383	0.000	0.000	0.000	0.000	0.000	0.000
171	A	235	VAL	0	-0.032	-0.013	37.299	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	236	TYR	0	0.017	-0.005	32.517	0.000	0.000	0.000	0.000	0.000	0.000
173	A	237	TYR	0	-0.056	-0.028	32.961	0.000	0.000	0.000	0.000	0.000	0.000
174	A	238	THR	0	-0.011	-0.015	28.401	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	239	SER	0	-0.067	-0.056	26.318	0.006	0.006	0.000	0.000	0.000	0.000
176	A	240	VAL	0	-0.001	-0.009	24.795	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	241	VAL	0	-0.010	-0.007	19.632	0.003	0.003	0.000	0.000	0.000	0.000
178	A	242	PRO	0	0.040	0.039	21.001	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	243	THR	0	-0.003	-0.026	15.680	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	244	LEU	0	0.023	0.027	14.753	0.014	0.014	0.000	0.000	0.000	0.000
181	A	245	PHE	0	0.078	0.038	11.305	-0.122	-0.122	0.000	0.000	0.000	0.000
182	A	246	LYS	1	0.923	0.943	10.410	0.625	0.625	0.000	0.000	0.000	0.000
183	A	247	LYS	1	0.887	0.938	6.152	1.383	1.383	0.000	0.000	0.000	0.000
184	A	248	LEU	0	-0.052	-0.017	11.418	0.064	0.064	0.000	0.000	0.000	0.000
185	A	249	GLY	0	0.049	0.045	15.083	0.047	0.047	0.000	0.000	0.000	0.000
186	A	250	ALA	0	-0.047	-0.043	16.933	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	251	GLU	-1	-0.921	-0.971	19.216	-0.219	-0.219	0.000	0.000	0.000	0.000
188	A	252	VAL	0	-0.035	-0.002	18.305	0.017	0.017	0.000	0.000	0.000	0.000
189	A	253	ASP	-1	-0.891	-0.953	20.632	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	254	THR	0	-0.023	0.002	17.602	0.000	0.000	0.000	0.000	0.000	0.000
191	A	255	ASN	0	0.019	0.002	20.214	0.000	0.000	0.000	0.000	0.000	0.000
192	A	256	GLN	0	0.012	0.022	16.420	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	257	TYR	0	-0.019	-0.031	20.901	0.012	0.012	0.000	0.000	0.000	0.000
194	A	258	SER	0	-0.014	0.009	23.119	0.003	0.003	0.000	0.000	0.000	0.000
195	A	259	VAL	0	0.047	-0.002	24.827	0.002	0.002	0.000	0.000	0.000	0.000
196	A	260	ASN	0	-0.080	-0.022	28.412	0.007	0.007	0.000	0.000	0.000	0.000
197	A	261	ASP	-1	-0.805	-0.908	31.373	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	262	TYR	0	-0.072	-0.049	34.375	0.005	0.005	0.000	0.000	0.000	0.000
199	A	263	ARG	1	0.930	0.967	36.767	0.040	0.040	0.000	0.000	0.000	0.000
200	A	264	TYR	0	-0.041	-0.013	41.133	0.002	0.002	0.000	0.000	0.000	0.000
201	A	265	LEU	0	0.082	0.041	44.804	0.000	0.000	0.000	0.000	0.000	0.000
202	A	266	TYR	0	0.098	0.041	47.837	0.000	0.000	0.000	0.000	0.000	0.000
203	A	267	LYS	1	0.919	0.958	50.333	0.025	0.025	0.000	0.000	0.000	0.000
204	A	268	ASP	-1	-0.874	-0.935	49.037	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	269	VAL	0	0.053	0.019	46.983	0.000	0.000	0.000	0.000	0.000	0.000
206	A	270	ALA	0	-0.047	-0.015	50.051	0.000	0.000	0.000	0.000	0.000	0.000
207	A	271	ALA	0	-0.090	-0.043	53.252	0.001	0.001	0.000	0.000	0.000	0.000
208	A	272	LYS	1	0.785	0.884	50.533	0.027	0.027	0.000	0.000	0.000	0.000
209	A	273	GLY	0	0.038	0.015	48.386	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	274	ASP	-1	-0.884	-0.938	44.836	-0.040	-0.040	0.000	0.000	0.000	0.000
211	A	275	LYS	1	0.898	0.948	48.048	0.030	0.030	0.000	0.000	0.000	0.000
212	A	276	MET	0	-0.070	-0.024	48.539	0.001	0.001	0.000	0.000	0.000	0.000
213	A	277	PRO	0	0.030	0.015	46.978	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	278	GLY	0	0.020	0.002	44.417	0.000	0.000	0.000	0.000	0.000	0.000
215	A	279	ILE	0	0.001	0.016	38.087	0.000	0.000	0.000	0.000	0.000	0.000
216	A	280	PHE	0	-0.069	-0.035	39.048	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	281	PHE	0	0.073	0.039	32.972	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	282	LYS	1	0.905	0.953	35.114	0.055	0.055	0.000	0.000	0.000	0.000
219	A	283	TYR	0	0.038	0.035	30.973	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	284	ASN	0	0.006	-0.005	30.573	0.003	0.003	0.000	0.000	0.000	0.000
221	A	285	PHE	0	0.023	0.007	27.136	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	286	GLU	-1	-0.870	-0.917	23.697	-0.138	-0.138	0.000	0.000	0.000	0.000
223	A	287	PRO	0	-0.014	0.000	25.577	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	288	LEU	0	-0.070	-0.040	20.340	0.000	0.000	0.000	0.000	0.000	0.000
225	A	289	SER	0	0.084	0.033	18.822	0.003	0.003	0.000	0.000	0.000	0.000
226	A	290	ILE	0	-0.018	0.001	13.700	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	291	VAL	0	-0.031	-0.012	12.008	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	292	VAL	0	0.045	0.021	8.476	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	293	SER	0	-0.015	-0.020	7.965	0.184	0.184	0.000	0.000	0.000	0.000
230	A	294	NME	0	0.033	0.024	4.153	-0.495	-0.445	0.001	-0.056	0.005	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:ACE )