FMO DATABASE

FMODB ID: 7G31K

Calculation Name: 3CYG-A-Xray320

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: 3CYG

Chain ID: A

ChEMBL ID:
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UniProt ID: A7HM60

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:

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	217
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2633580.559561
FMO2-HF: Nuclear repulsion	2545844.859062
FMO2-HF: Total energy	-87735.700499
FMO2-MP2: Total energy	-87996.10929

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:35:ACE )

Summations of interaction energy for fragment #1(A:35: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.
2.059	2.74	-0.006	-0.366	-0.309	0

Interaction energy analysis for fragmet #1(A:35:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.007

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].
3	A	37	ARG	1	0.900	0.980	3.847	2.105	2.786	-0.006	-0.366	-0.309
4	A	38	MET	0	0.004	0.008	7.248	-0.013	-0.013	0.000	0.000	0.000
5	A	39	LYS	1	0.853	0.915	9.348	0.484	0.484	0.000	0.000	0.000
6	A	40	VAL	0	0.050	0.007	11.574	0.050	0.050	0.000	0.000	0.000
7	A	41	PHE	0	0.027	0.031	14.696	0.034	0.034	0.000	0.000	0.000
8	A	42	GLU	-1	-0.845	-0.917	14.888	-0.117	-0.117	0.000	0.000	0.000
9	A	43	ILE	0	0.031	0.016	16.642	0.012	0.012	0.000	0.000	0.000
10	A	44	VAL	0	-0.017	-0.005	18.845	0.006	0.006	0.000	0.000	0.000
11	A	45	LYS	1	0.944	0.979	19.924	0.092	0.092	0.000	0.000	0.000
12	A	46	SER	0	-0.055	-0.025	23.084	0.010	0.010	0.000	0.000	0.000
13	A	47	SER	0	0.025	0.014	26.335	-0.002	-0.002	0.000	0.000	0.000
14	A	48	THR	0	-0.070	-0.045	29.589	0.005	0.005	0.000	0.000	0.000
15	A	49	GLU	-1	-0.854	-0.960	33.058	-0.021	-0.021	0.000	0.000	0.000
16	A	50	ASN	0	-0.018	0.006	36.192	0.002	0.002	0.000	0.000	0.000
17	A	51	GLU	-1	-0.908	-0.954	39.862	-0.009	-0.009	0.000	0.000	0.000
18	A	52	ILE	0	0.021	0.035	42.358	-0.001	-0.001	0.000	0.000	0.000
19	A	53	VAL	0	-0.013	-0.014	37.846	-0.002	-0.002	0.000	0.000	0.000
20	A	54	ARG	1	0.900	0.964	32.524	0.027	0.027	0.000	0.000	0.000
21	A	55	ILE	0	-0.056	-0.012	32.125	-0.003	-0.003	0.000	0.000	0.000
22	A	56	HIS	0	0.019	0.000	28.843	0.000	0.000	0.000	0.000	0.000
23	A	57	VAL	0	0.004	0.003	27.045	-0.003	-0.003	0.000	0.000	0.000
24	A	58	GLU	-1	-0.893	-0.942	23.176	-0.095	-0.095	0.000	0.000	0.000
25	A	59	LEU	0	0.011	-0.002	24.002	-0.004	-0.004	0.000	0.000	0.000
26	A	60	PRO	0	-0.007	0.012	21.742	-0.007	-0.007	0.000	0.000	0.000
27	A	61	ARG	1	0.898	0.941	19.828	0.069	0.069	0.000	0.000	0.000
28	A	62	LEU	0	-0.024	-0.012	19.213	-0.020	-0.020	0.000	0.000	0.000
29	A	63	LYS	1	0.848	0.938	13.073	0.161	0.161	0.000	0.000	0.000
30	A	64	TYR	0	-0.023	-0.029	15.205	-0.017	-0.017	0.000	0.000	0.000
31	A	65	LEU	0	0.015	0.013	17.496	-0.023	-0.023	0.000	0.000	0.000
32	A	66	LYS	1	0.834	0.929	20.080	0.137	0.137	0.000	0.000	0.000
33	A	67	ASP	-1	-0.875	-0.947	21.865	-0.048	-0.048	0.000	0.000	0.000
34	A	68	SER	0	0.083	0.025	24.269	-0.005	-0.005	0.000	0.000	0.000
35	A	69	ASN	0	0.046	0.026	25.160	0.003	0.003	0.000	0.000	0.000
36	A	70	PHE	0	-0.057	-0.016	24.769	-0.001	-0.001	0.000	0.000	0.000
37	A	71	GLU	-1	-0.846	-0.946	21.280	-0.074	-0.074	0.000	0.000	0.000
38	A	72	GLU	-1	-0.954	-0.971	24.838	-0.029	-0.029	0.000	0.000	0.000
39	A	73	LYS	1	0.921	0.979	27.399	0.064	0.064	0.000	0.000	0.000
40	A	74	PHE	0	-0.030	-0.012	24.682	-0.001	-0.001	0.000	0.000	0.000
41	A	75	ASN	0	0.063	0.011	22.278	-0.008	-0.008	0.000	0.000	0.000
42	A	76	SER	0	0.003	-0.001	26.392	0.002	0.002	0.000	0.000	0.000
43	A	77	GLU	-1	-0.900	-0.949	29.734	-0.049	-0.049	0.000	0.000	0.000
44	A	78	VAL	0	-0.044	-0.019	26.376	0.002	0.002	0.000	0.000	0.000
45	A	79	GLU	-1	-0.933	-0.974	27.571	-0.035	-0.035	0.000	0.000	0.000
46	A	80	GLU	-1	-0.978	-1.003	29.717	-0.026	-0.026	0.000	0.000	0.000
47	A	81	LYS	1	0.878	0.938	32.494	0.058	0.058	0.000	0.000	0.000
48	A	82	ILE	0	0.004	0.018	28.830	0.002	0.002	0.000	0.000	0.000
49	A	83	LYS	1	0.936	0.968	32.241	0.030	0.030	0.000	0.000	0.000
50	A	84	LYS	1	0.898	0.971	34.210	0.029	0.029	0.000	0.000	0.000
51	A	85	PHE	0	0.069	0.031	34.066	0.002	0.002	0.000	0.000	0.000
52	A	86	VAL	0	0.024	0.001	32.774	0.002	0.002	0.000	0.000	0.000
53	A	87	ASN	0	-0.065	-0.060	36.124	0.003	0.003	0.000	0.000	0.000
54	A	88	GLU	-1	-0.940	-0.959	39.107	-0.029	-0.029	0.000	0.000	0.000
55	A	89	VAL	0	0.011	0.001	37.872	0.001	0.001	0.000	0.000	0.000
56	A	90	LYS	1	0.914	0.972	37.338	0.020	0.020	0.000	0.000	0.000
57	A	91	GLY	0	-0.010	-0.002	41.180	0.002	0.002	0.000	0.000	0.000
58	A	92	ILE	0	0.028	0.011	43.458	0.001	0.001	0.000	0.000	0.000
59	A	93	ALA	0	0.039	0.011	42.704	0.000	0.000	0.000	0.000	0.000
60	A	94	GLN	0	-0.058	-0.032	44.766	0.001	0.001	0.000	0.000	0.000
61	A	95	GLU	-1	-0.910	-0.946	46.666	-0.015	-0.015	0.000	0.000	0.000
62	A	96	ASP	-1	-0.835	-0.866	47.959	-0.018	-0.018	0.000	0.000	0.000
63	A	97	HIS	0	-0.002	0.003	47.706	0.001	0.001	0.000	0.000	0.000
64	A	98	ASP	-1	-0.906	-0.948	49.708	-0.010	-0.010	0.000	0.000	0.000
65	A	99	LYS	1	0.742	0.868	52.051	0.016	0.016	0.000	0.000	0.000
66	A	100	ASP	-1	-0.967	-0.988	53.018	-0.011	-0.011	0.000	0.000	0.000
67	A	101	VAL	0	-0.023	-0.023	52.269	0.000	0.000	0.000	0.000	0.000
68	A	102	GLN	0	-0.061	-0.015	44.115	-0.001	-0.001	0.000	0.000	0.000
69	A	103	HIS	0	-0.088	-0.049	48.855	0.001	0.001	0.000	0.000	0.000
70	A	104	THR	0	-0.041	-0.028	43.884	0.001	0.001	0.000	0.000	0.000
71	A	105	PRO	0	0.009	0.007	40.940	0.000	0.000	0.000	0.000	0.000
72	A	106	TYR	0	-0.047	-0.046	41.319	-0.002	-0.002	0.000	0.000	0.000
73	A	107	GLU	-1	-0.961	-0.981	35.240	-0.035	-0.035	0.000	0.000	0.000
74	A	108	ALA	0	0.009	0.002	35.099	-0.001	-0.001	0.000	0.000	0.000
75	A	109	TYR	0	-0.034	-0.025	26.406	0.002	0.002	0.000	0.000	0.000
76	A	110	VAL	0	0.019	0.008	28.132	-0.003	-0.003	0.000	0.000	0.000
77	A	111	SER	0	-0.017	-0.008	25.979	0.000	0.000	0.000	0.000	0.000
78	A	112	VAL	0	-0.003	-0.014	21.858	-0.001	-0.001	0.000	0.000	0.000
79	A	113	ASP	-1	-0.831	-0.894	22.755	-0.146	-0.146	0.000	0.000	0.000
80	A	114	VAL	0	-0.028	-0.019	18.019	0.003	0.003	0.000	0.000	0.000
81	A	115	ARG	1	0.794	0.881	21.059	0.119	0.119	0.000	0.000	0.000
82	A	116	TYR	0	-0.041	-0.030	19.294	-0.029	-0.029	0.000	0.000	0.000
83	A	117	GLU	-1	-0.844	-0.930	14.223	-0.377	-0.377	0.000	0.000	0.000
84	A	118	GLY	0	-0.047	-0.021	15.528	-0.061	-0.061	0.000	0.000	0.000
85	A	119	LYS	1	0.756	0.864	14.730	0.226	0.226	0.000	0.000	0.000
86	A	120	ASP	-1	-0.841	-0.948	16.178	-0.182	-0.182	0.000	0.000	0.000
87	A	121	PHE	0	0.039	0.027	19.324	0.022	0.022	0.000	0.000	0.000
88	A	122	LEU	0	-0.019	0.007	18.275	-0.034	-0.034	0.000	0.000	0.000
89	A	123	SER	0	0.000	-0.008	21.161	0.023	0.023	0.000	0.000	0.000
90	A	124	PHE	0	0.000	-0.001	22.079	-0.015	-0.015	0.000	0.000	0.000
91	A	125	VAL	0	0.060	0.033	24.134	0.011	0.011	0.000	0.000	0.000
92	A	126	VAL	0	-0.043	-0.013	25.982	-0.005	-0.005	0.000	0.000	0.000
93	A	127	TYR	0	0.007	-0.013	27.554	0.008	0.008	0.000	0.000	0.000
94	A	128	TYR	0	0.003	-0.008	30.593	0.002	0.002	0.000	0.000	0.000
95	A	129	TYR	0	0.016	0.010	33.131	0.002	0.002	0.000	0.000	0.000
96	A	130	GLN	0	0.044	0.001	34.912	0.004	0.004	0.000	0.000	0.000
97	A	131	PHE	0	-0.056	-0.007	38.001	-0.001	-0.001	0.000	0.000	0.000
98	A	132	THR	0	0.034	0.007	40.542	0.002	0.002	0.000	0.000	0.000
99	A	133	GLY	0	0.045	0.042	43.608	0.002	0.002	0.000	0.000	0.000
100	A	134	GLY	0	-0.022	-0.004	44.950	-0.002	-0.002	0.000	0.000	0.000
101	A	135	ALA	0	-0.024	-0.024	45.659	0.000	0.000	0.000	0.000	0.000
102	A	136	HIS	1	0.895	0.953	41.101	0.035	0.035	0.000	0.000	0.000
103	A	137	GLY	0	0.072	0.035	39.800	0.002	0.002	0.000	0.000	0.000
104	A	138	ILE	0	-0.080	-0.039	39.782	-0.002	-0.002	0.000	0.000	0.000
105	A	139	THR	0	0.044	0.006	33.953	0.001	0.001	0.000	0.000	0.000
106	A	140	PHE	0	-0.026	0.004	35.461	0.000	0.000	0.000	0.000	0.000
107	A	141	PHE	0	-0.018	-0.030	31.495	-0.001	-0.001	0.000	0.000	0.000
108	A	142	GLU	-1	-0.808	-0.889	31.317	-0.058	-0.058	0.000	0.000	0.000
109	A	143	THR	0	-0.022	-0.013	28.869	-0.007	-0.007	0.000	0.000	0.000
110	A	144	TYR	0	-0.059	-0.025	26.059	0.007	0.007	0.000	0.000	0.000
111	A	145	ASN	0	-0.005	0.016	25.882	-0.023	-0.023	0.000	0.000	0.000
112	A	146	ILE	0	0.018	0.005	23.287	0.011	0.011	0.000	0.000	0.000
113	A	147	ASP	-1	-0.764	-0.881	23.553	-0.135	-0.135	0.000	0.000	0.000
114	A	148	LEU	0	0.015	-0.006	18.423	0.010	0.010	0.000	0.000	0.000
115	A	149	LYS	1	0.826	0.927	21.603	0.150	0.150	0.000	0.000	0.000
116	A	150	ASN	0	-0.016	-0.034	23.296	0.011	0.011	0.000	0.000	0.000
117	A	151	SER	0	-0.028	0.004	25.139	0.004	0.004	0.000	0.000	0.000
118	A	152	LYS	1	0.990	0.993	26.165	0.079	0.079	0.000	0.000	0.000
119	A	153	VAL	0	-0.032	-0.013	27.893	-0.008	-0.008	0.000	0.000	0.000
120	A	154	LEU	0	-0.043	-0.028	28.573	0.007	0.007	0.000	0.000	0.000
121	A	155	LYS	1	1.000	1.005	31.271	0.065	0.065	0.000	0.000	0.000
122	A	156	LEU	0	0.084	0.043	33.954	-0.002	-0.002	0.000	0.000	0.000
123	A	157	TYR	0	0.020	0.015	35.138	-0.001	-0.001	0.000	0.000	0.000
124	A	158	ASP	-1	-0.903	-0.972	33.851	-0.065	-0.065	0.000	0.000	0.000
125	A	159	ILE	0	-0.074	-0.045	30.283	-0.001	-0.001	0.000	0.000	0.000
126	A	160	ILE	0	-0.021	-0.011	34.040	-0.001	-0.001	0.000	0.000	0.000
127	A	161	LYS	1	0.905	0.969	37.065	0.060	0.060	0.000	0.000	0.000
128	A	162	GLU	-1	-0.797	-0.899	40.753	-0.053	-0.053	0.000	0.000	0.000
129	A	163	GLU	-1	-0.924	-0.967	43.317	-0.048	-0.048	0.000	0.000	0.000
130	A	164	ALA	0	-0.082	-0.044	39.722	0.000	0.000	0.000	0.000	0.000
131	A	165	GLU	-1	-0.886	-0.965	41.615	-0.049	-0.049	0.000	0.000	0.000
132	A	166	ASP	-1	-0.873	-0.932	43.062	-0.044	-0.044	0.000	0.000	0.000
133	A	167	THR	0	-0.080	-0.046	40.364	0.001	0.001	0.000	0.000	0.000
134	A	168	ILE	0	0.021	0.006	37.545	-0.002	-0.002	0.000	0.000	0.000
135	A	169	LYS	1	0.876	0.956	40.664	0.045	0.045	0.000	0.000	0.000
136	A	170	SER	0	-0.048	-0.009	43.429	0.001	0.001	0.000	0.000	0.000
137	A	171	ASN	0	-0.035	-0.026	37.784	0.000	0.000	0.000	0.000	0.000
138	A	172	ILE	0	0.096	0.040	38.603	0.000	0.000	0.000	0.000	0.000
139	A	173	LEU	0	-0.021	-0.008	41.174	0.001	0.001	0.000	0.000	0.000
140	A	174	LYS	1	0.898	0.956	42.843	0.052	0.052	0.000	0.000	0.000
141	A	175	GLN	0	-0.018	-0.029	36.597	-0.002	-0.002	0.000	0.000	0.000
142	A	176	ILE	0	-0.019	0.010	41.401	0.000	0.000	0.000	0.000	0.000
143	A	177	GLU	-1	-1.000	-1.016	43.593	-0.042	-0.042	0.000	0.000	0.000
144	A	178	GLN	0	-0.027	0.002	41.917	0.003	0.003	0.000	0.000	0.000
145	A	179	ASN	0	-0.067	-0.054	40.738	-0.001	-0.001	0.000	0.000	0.000
146	A	180	ASN	0	0.062	0.032	44.211	0.000	0.000	0.000	0.000	0.000
147	A	181	THR	0	-0.092	-0.036	45.546	0.001	0.001	0.000	0.000	0.000
148	A	182	ASP	-1	-0.874	-0.906	42.243	-0.049	-0.049	0.000	0.000	0.000
149	A	183	PHE	0	-0.027	-0.030	40.145	-0.001	-0.001	0.000	0.000	0.000
150	A	184	PHE	0	-0.009	0.009	45.409	0.002	0.002	0.000	0.000	0.000
151	A	185	PRO	0	0.015	0.000	48.458	-0.001	-0.001	0.000	0.000	0.000
152	A	186	ASP	-1	-0.904	-0.964	50.669	-0.035	-0.035	0.000	0.000	0.000
153	A	187	ALA	0	0.017	0.013	45.652	-0.001	-0.001	0.000	0.000	0.000
154	A	188	PRO	0	0.015	-0.006	47.226	-0.001	-0.001	0.000	0.000	0.000
155	A	189	MET	0	-0.006	-0.003	48.261	0.000	0.000	0.000	0.000	0.000
156	A	190	ASN	0	0.012	-0.009	46.889	0.001	0.001	0.000	0.000	0.000
157	A	191	ILE	0	0.026	0.031	42.467	-0.001	-0.001	0.000	0.000	0.000
158	A	192	LEU	0	-0.052	-0.028	45.565	-0.001	-0.001	0.000	0.000	0.000
159	A	193	LYS	1	0.909	0.948	48.458	0.034	0.034	0.000	0.000	0.000
160	A	194	ASP	-1	-0.813	-0.859	42.167	-0.052	-0.052	0.000	0.000	0.000
161	A	195	ASP	-1	-0.847	-0.907	43.486	-0.048	-0.048	0.000	0.000	0.000
162	A	196	ILE	0	0.017	-0.015	39.048	-0.002	-0.002	0.000	0.000	0.000
163	A	197	PHE	0	-0.061	-0.023	38.837	-0.005	-0.005	0.000	0.000	0.000
164	A	198	SER	0	-0.075	-0.028	39.103	-0.001	-0.001	0.000	0.000	0.000
165	A	199	ARG	1	0.832	0.917	37.466	0.055	0.055	0.000	0.000	0.000
166	A	200	GLU	-1	-0.851	-0.909	33.249	-0.075	-0.075	0.000	0.000	0.000
167	A	201	PHE	0	-0.019	-0.025	30.501	-0.001	-0.001	0.000	0.000	0.000
168	A	202	THR	0	0.029	0.021	26.619	-0.006	-0.006	0.000	0.000	0.000
169	A	203	ILE	0	-0.009	-0.011	24.910	0.004	0.004	0.000	0.000	0.000
170	A	204	SER	0	0.028	0.007	23.391	-0.022	-0.022	0.000	0.000	0.000
171	A	205	LYS	1	0.927	0.962	21.441	0.214	0.214	0.000	0.000	0.000
172	A	206	ASP	-1	-0.934	-0.983	23.597	-0.160	-0.160	0.000	0.000	0.000
173	A	207	GLY	0	-0.009	-0.026	26.260	0.012	0.012	0.000	0.000	0.000
174	A	208	LEU	0	-0.001	0.013	28.000	-0.009	-0.009	0.000	0.000	0.000
175	A	209	ILE	0	-0.022	-0.008	27.232	0.003	0.003	0.000	0.000	0.000
176	A	210	ILE	0	0.026	0.014	31.162	0.000	0.000	0.000	0.000	0.000
177	A	211	MET	0	-0.037	0.008	29.633	-0.002	-0.002	0.000	0.000	0.000
178	A	212	TYR	0	-0.052	-0.064	34.497	0.003	0.003	0.000	0.000	0.000
179	A	213	PRO	0	-0.013	0.007	36.507	-0.003	-0.003	0.000	0.000	0.000
180	A	214	HIS	0	0.045	0.004	36.616	0.002	0.002	0.000	0.000	0.000
181	A	215	TYR	0	-0.030	-0.030	40.563	0.001	0.001	0.000	0.000	0.000
182	A	216	ASP	-1	-0.848	-0.912	42.190	-0.045	-0.045	0.000	0.000	0.000
183	A	217	LEU	0	-0.034	-0.023	40.775	0.001	0.001	0.000	0.000	0.000
184	A	218	ALA	0	0.039	0.016	41.997	0.001	0.001	0.000	0.000	0.000
185	A	219	PRO	0	-0.004	0.005	43.773	0.001	0.001	0.000	0.000	0.000
186	A	220	TYR	0	0.020	-0.005	38.948	-0.002	-0.002	0.000	0.000	0.000
187	A	221	ALA	0	-0.054	-0.027	40.420	-0.002	-0.002	0.000	0.000	0.000
188	A	222	SER	0	-0.003	-0.007	40.176	-0.001	-0.001	0.000	0.000	0.000
189	A	223	GLY	0	-0.016	0.018	36.894	-0.003	-0.003	0.000	0.000	0.000
190	A	224	MET	0	-0.054	-0.026	33.963	0.003	0.003	0.000	0.000	0.000
191	A	225	PRO	0	0.008	0.006	34.807	-0.004	-0.004	0.000	0.000	0.000
192	A	226	GLU	-1	-0.832	-0.917	30.057	-0.103	-0.103	0.000	0.000	0.000
193	A	227	PHE	0	-0.023	-0.015	34.280	0.001	0.001	0.000	0.000	0.000
194	A	228	VAL	0	0.025	0.017	30.314	-0.004	-0.004	0.000	0.000	0.000
195	A	229	ILE	0	-0.032	-0.017	32.434	0.007	0.007	0.000	0.000	0.000
196	A	230	PRO	0	-0.013	-0.002	31.582	-0.006	-0.006	0.000	0.000	0.000
197	A	231	TRP	0	0.097	0.050	26.988	0.011	0.011	0.000	0.000	0.000
198	A	232	ASN	0	0.019	0.004	31.956	0.001	0.001	0.000	0.000	0.000
199	A	233	VAL	0	-0.062	-0.032	34.375	0.006	0.006	0.000	0.000	0.000
200	A	234	ILE	0	0.004	0.000	33.569	0.005	0.005	0.000	0.000	0.000
201	A	235	GLU	-1	-0.938	-0.958	33.473	-0.084	-0.084	0.000	0.000	0.000
202	A	236	LYS	1	0.950	0.975	35.423	0.054	0.054	0.000	0.000	0.000
203	A	237	PHE	0	-0.087	-0.067	38.064	0.004	0.004	0.000	0.000	0.000
204	A	238	LEU	0	0.062	0.047	32.618	0.001	0.001	0.000	0.000	0.000
205	A	239	LYS	1	0.859	0.940	35.329	0.064	0.064	0.000	0.000	0.000
206	A	240	TYR	0	-0.060	-0.027	28.250	0.004	0.004	0.000	0.000	0.000
207	A	241	ASP	-1	-0.852	-0.942	27.527	-0.107	-0.107	0.000	0.000	0.000
208	A	242	ILE	0	0.045	0.033	27.395	-0.004	-0.004	0.000	0.000	0.000
209	A	243	LEU	0	-0.045	-0.032	24.528	-0.014	-0.014	0.000	0.000	0.000
210	A	244	SER	0	-0.040	-0.010	23.000	-0.010	-0.010	0.000	0.000	0.000
211	A	245	LEU	0	0.003	-0.008	21.392	-0.023	-0.023	0.000	0.000	0.000
212	A	246	LEU	0	-0.043	0.011	20.407	-0.028	-0.028	0.000	0.000	0.000
213	A	247	LYS	1	0.913	0.939	14.226	0.431	0.431	0.000	0.000	0.000
214	A	248	GLU	-1	-0.917	-0.930	16.810	-0.267	-0.267	0.000	0.000	0.000
215	A	249	GLY	0	0.013	0.023	18.524	0.017	0.017	0.000	0.000	0.000
216	A	250	HIS	0	-0.047	-0.066	19.698	0.030	0.030	0.000	0.000	0.000
217	A	251	NME	0	-0.018	0.006	16.926	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ACE )