FMO DATABASE

FMODB ID: ZY2VN

Calculation Name: 4HUD-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUD

Chain ID: A

ChEMBL ID:

UniProt ID: P11112

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	219
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2663571.196285
FMO2-HF: Nuclear repulsion	2574615.789968
FMO2-HF: Total energy	-88955.406316
FMO2-MP2: Total energy	-89214.52973

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
1.211	2.846	-0.006	-0.74	-0.887	-0.002

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.002

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	4	TYR	0	-0.051	-0.034	3.793	0.264	1.829	-0.006	-0.736	-0.822	-0.002
4	A	5	PHE	0	-0.013	0.018	5.178	0.185	0.255	0.000	-0.004	-0.065	0.000
5	A	6	TYR	0	-0.071	-0.055	6.335	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	7	ASN	0	-0.001	-0.010	8.030	0.015	0.015	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.051	-0.008	10.916	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.074	0.003	12.893	0.027	0.027	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.012	0.010	16.094	0.006	0.006	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.960	0.986	8.903	0.055	0.055	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.907	0.982	14.162	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.017	0.010	15.992	0.007	0.007	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.003	0.003	16.072	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.012	-0.032	14.319	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.011	0.013	16.679	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.036	-0.016	19.848	0.002	0.002	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.010	-0.012	19.203	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.812	-0.894	18.734	0.084	0.084	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.029	-0.009	20.631	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	PHE	0	-0.049	-0.028	23.537	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	SER	0	0.001	0.020	20.189	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.094	-0.041	22.663	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.077	0.048	25.436	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.036	-0.036	28.199	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.013	0.039	30.567	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.904	0.955	33.665	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.885	0.932	34.638	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.009	-0.015	37.867	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.026	-0.005	37.568	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.947	-0.972	41.862	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.034	-0.016	40.565	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.042	0.016	41.850	0.002	0.002	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.960	-0.983	39.305	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.948	0.984	33.005	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.001	-0.006	32.684	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.062	-0.034	29.890	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.975	0.984	24.821	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.006	0.005	26.578	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.001	0.031	22.503	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ILE	0	0.030	0.007	19.744	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.004	-0.014	18.559	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.020	0.004	16.146	0.012	0.012	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.036	-0.024	17.346	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.035	0.028	19.776	0.018	0.018	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.919	0.940	22.575	0.046	0.046	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.884	-0.945	25.780	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	48	HIS	0	-0.034	-0.008	18.347	0.015	0.015	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.014	0.002	22.410	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	MET	0	0.050	0.017	23.916	0.007	0.007	0.000	0.000	0.000	0.000
50	A	51	MET	0	-0.030	-0.012	24.697	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.885	0.944	20.116	0.130	0.130	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.009	0.016	24.844	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.006	-0.018	27.108	0.011	0.011	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.929	0.974	22.777	0.107	0.107	0.000	0.000	0.000	0.000
55	A	56	TRP	0	-0.051	-0.017	21.039	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.013	0.002	27.586	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.046	-0.026	30.526	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.020	0.011	32.322	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.045	-0.014	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.009	-0.007	33.391	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	GLN	0	0.006	-0.021	35.977	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.875	-0.931	30.328	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.869	-0.945	31.450	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.011	-0.004	33.436	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.016	-0.005	35.082	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.876	0.929	27.690	0.035	0.035	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.060	0.048	30.467	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.898	-0.910	31.898	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.092	-0.047	29.348	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.032	0.002	26.601	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.052	-0.011	27.862	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.014	0.011	29.880	0.002	0.002	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.813	0.862	22.045	0.036	0.036	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.030	0.020	24.611	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	ASN	0	0.018	0.028	22.241	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.017	-0.009	20.622	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.044	-0.028	18.762	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.015	0.010	20.519	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.032	-0.022	22.900	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.884	-0.948	26.112	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.034	-0.015	23.417	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.000	0.016	26.850	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	TYR	0	-0.006	-0.019	28.848	0.003	0.003	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.040	-0.030	30.128	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.008	-0.012	31.811	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.003	0.027	34.545	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	NME	0	0.000	-0.007	36.751	0.000	0.000	0.000	0.000	0.000	0.000
88	A	104	ACE	0	0.005	-0.007	31.689	0.001	0.001	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.012	-0.020	31.334	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	106	VAL	0	0.018	0.026	26.889	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	107	SER	0	-0.047	-0.056	24.900	0.000	0.000	0.000	0.000	0.000	0.000
92	A	108	GLN	0	0.020	0.018	20.197	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.040	-0.008	18.814	0.007	0.007	0.000	0.000	0.000	0.000
94	A	110	ASN	0	-0.027	-0.015	25.099	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	PRO	0	0.008	0.022	23.888	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	112	SER	0	0.015	0.004	25.173	0.000	0.000	0.000	0.000	0.000	0.000
97	A	113	PRO	0	0.009	0.024	26.043	0.000	0.000	0.000	0.000	0.000	0.000
98	A	114	ILE	0	-0.017	-0.009	23.221	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	115	LYS	1	0.866	0.946	26.999	0.019	0.019	0.000	0.000	0.000	0.000
100	A	116	MET	0	-0.063	-0.026	22.252	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	117	ILE	0	0.025	0.023	25.935	0.007	0.007	0.000	0.000	0.000	0.000
102	A	118	TYR	0	0.007	-0.017	19.988	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	119	GLU	-1	-0.848	-0.918	25.757	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	120	LEU	0	-0.024	-0.015	25.011	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	121	SER	0	0.011	-0.016	26.550	0.001	0.001	0.000	0.000	0.000	0.000
106	A	122	ILE	0	0.011	0.007	27.751	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	123	PHE	0	0.026	0.010	27.402	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	124	THR	0	0.015	-0.006	30.894	0.003	0.003	0.000	0.000	0.000	0.000
109	A	125	ARG	1	0.921	0.969	33.588	0.018	0.018	0.000	0.000	0.000	0.000
110	A	126	TYR	0	-0.128	-0.098	36.231	0.000	0.000	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.886	-0.948	37.864	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	128	ASP	-1	-0.895	-0.948	39.465	0.001	0.001	0.000	0.000	0.000	0.000
113	A	129	ASP	-1	-0.770	-0.889	34.472	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	130	MET	0	-0.044	-0.022	34.433	0.001	0.001	0.000	0.000	0.000	0.000
115	A	131	PHE	0	0.005	0.003	35.942	0.001	0.001	0.000	0.000	0.000	0.000
116	A	132	GLN	0	0.055	0.036	35.724	0.004	0.004	0.000	0.000	0.000	0.000
117	A	133	ILE	0	0.012	0.004	30.619	0.002	0.002	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.012	-0.006	33.260	0.002	0.002	0.000	0.000	0.000	0.000
119	A	135	GLU	-1	-0.952	-0.970	34.810	0.005	0.005	0.000	0.000	0.000	0.000
120	A	136	GLN	0	-0.085	-0.063	32.205	0.005	0.005	0.000	0.000	0.000	0.000
121	A	137	ILE	0	-0.029	-0.003	29.551	0.002	0.002	0.000	0.000	0.000	0.000
122	A	138	LEU	0	-0.017	-0.032	32.572	0.002	0.002	0.000	0.000	0.000	0.000
123	A	139	PRO	0	0.009	0.020	35.678	0.000	0.000	0.000	0.000	0.000	0.000
124	A	140	TYR	0	-0.074	-0.025	32.965	0.001	0.001	0.000	0.000	0.000	0.000
125	A	141	PHE	0	-0.014	-0.015	29.471	0.001	0.001	0.000	0.000	0.000	0.000
126	A	142	GLN	0	-0.042	0.009	35.407	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	143	PRO	0	-0.026	-0.018	37.676	0.001	0.001	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.021	-0.020	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	145	PHE	0	0.078	0.050	27.834	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	ASN	0	-0.047	-0.035	31.276	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	147	THR	0	0.003	-0.004	26.380	0.004	0.004	0.000	0.000	0.000	0.000
132	A	148	THR	0	-0.037	-0.012	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	149	MET	0	0.008	0.005	20.886	0.006	0.006	0.000	0.000	0.000	0.000
134	A	150	TYR	0	-0.024	-0.025	22.986	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	151	GLU	-1	-0.735	-0.826	18.710	0.077	0.077	0.000	0.000	0.000	0.000
136	A	152	GLN	0	-0.033	-0.053	19.187	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	153	PHE	0	0.051	0.018	17.261	0.024	0.024	0.000	0.000	0.000	0.000
138	A	154	GLY	0	0.079	0.045	16.479	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	155	ASN	0	-0.062	-0.051	17.500	0.015	0.015	0.000	0.000	0.000	0.000
140	A	156	ASP	-1	-0.909	-0.928	21.029	0.098	0.098	0.000	0.000	0.000	0.000
141	A	157	ILE	0	-0.021	-0.007	23.308	0.006	0.006	0.000	0.000	0.000	0.000
142	A	158	PRO	0	-0.009	-0.005	22.755	0.000	0.000	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.008	0.005	21.691	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	160	LYS	1	0.960	0.982	24.133	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	161	ARG	1	0.786	0.880	22.050	-0.059	-0.059	0.000	0.000	0.000	0.000
146	A	162	ASP	-1	-0.894	-0.947	26.161	0.034	0.034	0.000	0.000	0.000	0.000
147	A	163	ILE	0	-0.013	0.008	24.242	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	164	LYS	1	0.940	0.981	27.716	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	165	ILE	0	0.026	0.010	25.882	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	166	VAL	0	-0.001	-0.020	29.947	0.002	0.002	0.000	0.000	0.000	0.000
151	A	167	LEU	0	-0.002	0.010	32.303	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	MET	0	-0.063	-0.030	33.046	0.001	0.001	0.000	0.000	0.000	0.000
153	A	169	SER	0	-0.027	-0.017	34.762	0.000	0.000	0.000	0.000	0.000	0.000
154	A	170	ALA	0	0.025	0.012	34.751	0.000	0.000	0.000	0.000	0.000	0.000
155	A	171	ALA	0	-0.009	-0.005	35.284	0.000	0.000	0.000	0.000	0.000	0.000
156	A	172	ILE	0	-0.023	-0.010	36.042	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	173	ASP	-1	-0.844	-0.915	36.761	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	174	GLU	-1	-0.971	-0.983	37.870	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	175	ALA	0	0.011	-0.013	36.347	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	176	ILE	0	-0.041	-0.016	38.272	0.000	0.000	0.000	0.000	0.000	0.000
161	A	177	ASP	-1	-0.898	-0.988	40.312	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	178	GLY	0	0.061	0.006	42.133	0.001	0.001	0.000	0.000	0.000	0.000
163	A	179	ASP	-1	-0.828	-0.871	44.885	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	180	ASN	0	-0.044	-0.014	44.603	0.001	0.001	0.000	0.000	0.000	0.000
165	A	181	LEU	0	-0.064	0.024	41.102	0.001	0.001	0.000	0.000	0.000	0.000
166	A	182	SER	0	-0.013	-0.041	39.898	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	183	ARG	1	0.804	0.883	40.069	0.017	0.017	0.000	0.000	0.000	0.000
168	A	184	ARG	1	0.900	0.960	35.175	0.035	0.035	0.000	0.000	0.000	0.000
169	A	185	ARG	1	0.918	0.945	31.891	0.043	0.043	0.000	0.000	0.000	0.000
170	A	186	ILE	0	0.047	0.052	36.100	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	187	GLU	-1	-0.858	-0.931	31.781	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	188	TRP	0	0.041	0.017	33.423	0.002	0.002	0.000	0.000	0.000	0.000
173	A	189	SER	0	-0.008	-0.009	31.248	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	190	LEU	0	-0.022	-0.010	30.626	0.002	0.002	0.000	0.000	0.000	0.000
175	A	191	THR	0	0.025	0.026	30.058	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	192	PHE	0	0.007	-0.013	27.984	0.004	0.004	0.000	0.000	0.000	0.000
177	A	193	GLU	-1	-0.821	-0.916	28.704	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	194	VAL	0	0.006	0.012	24.328	0.006	0.006	0.000	0.000	0.000	0.000
179	A	195	ASN	0	-0.089	-0.056	27.513	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	196	GLY	0	0.036	0.012	24.817	0.006	0.006	0.000	0.000	0.000	0.000
181	A	197	TRP	0	-0.027	-0.027	23.549	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	198	MET	0	-0.002	0.009	19.744	0.000	0.000	0.000	0.000	0.000	0.000
183	A	199	TYR	0	-0.028	-0.053	17.267	0.006	0.006	0.000	0.000	0.000	0.000
184	A	200	PRO	0	-0.010	0.000	19.204	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	201	PRO	0	0.017	0.001	13.935	0.015	0.015	0.000	0.000	0.000	0.000
186	A	202	VAL	0	0.044	0.036	14.616	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	203	ASP	-1	-0.810	-0.901	10.107	0.070	0.070	0.000	0.000	0.000	0.000
188	A	204	ASP	-1	-0.734	-0.866	6.700	0.244	0.244	0.000	0.000	0.000	0.000
189	A	205	ALA	0	-0.095	-0.056	9.068	0.116	0.116	0.000	0.000	0.000	0.000
190	A	206	GLU	-1	-1.014	-0.996	10.384	0.091	0.091	0.000	0.000	0.000	0.000
191	A	207	GLY	0	-0.033	-0.016	11.693	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.036	-0.020	7.538	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	209	ILE	0	-0.046	-0.010	11.481	-0.040	-0.040	0.000	0.000	0.000	0.000
194	A	210	ARG	1	0.912	0.966	13.808	-0.212	-0.212	0.000	0.000	0.000	0.000
195	A	211	THR	0	0.030	0.001	16.007	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	212	THR	0	-0.012	0.016	18.257	0.004	0.004	0.000	0.000	0.000	0.000
197	A	213	TYR	0	-0.046	-0.079	20.759	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	214	THR	0	-0.001	0.017	24.084	0.002	0.002	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.770	-0.882	26.166	0.047	0.047	0.000	0.000	0.000	0.000
200	A	216	PHE	0	0.011	-0.015	27.587	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	217	HIS	0	-0.056	-0.024	30.600	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	218	ALA	0	-0.048	-0.022	31.075	0.001	0.001	0.000	0.000	0.000	0.000
203	A	219	ASN	0	-0.022	-0.009	29.405	0.003	0.003	0.000	0.000	0.000	0.000
204	A	220	THR	0	-0.054	-0.039	25.511	0.000	0.000	0.000	0.000	0.000	0.000
205	A	221	ARG	1	0.938	0.999	20.598	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	222	ASP	-1	-0.898	-0.968	19.208	0.157	0.157	0.000	0.000	0.000	0.000
207	A	223	LEU	0	-0.082	-0.054	15.572	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	224	PRO	0	0.003	0.020	15.353	0.034	0.034	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.790	-0.891	9.092	0.555	0.555	0.000	0.000	0.000	0.000
210	A	226	GLY	0	-0.016	-0.024	10.892	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	227	GLU	-1	-1.012	-1.018	8.757	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	228	GLY	0	-0.021	0.004	10.869	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	229	VAL	0	-0.053	-0.010	13.963	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	230	PHE	0	-0.074	-0.028	14.559	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.799	-0.865	14.984	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	232	SER	0	-0.025	-0.027	13.871	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	233	VAL	0	0.024	0.006	15.530	0.010	0.010	0.000	0.000	0.000	0.000
218	A	234	ASP	-1	-0.931	-0.971	14.354	-0.261	-0.261	0.000	0.000	0.000	0.000
219	A	235	NME	0	-0.029	-0.014	14.883	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )