FMO DATABASE

FMODB ID: 856JY

Calculation Name: 4HH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4HH8

Chain ID: A

ChEMBL ID:

UniProt ID: P18892

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2187350.097388
FMO2-HF: Nuclear repulsion	2103448.862213
FMO2-HF: Total energy	-83901.235174
FMO2-MP2: Total energy	-84142.718317

3D Structure Molmil

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:1:ALA)

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

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.
-8.558	-0.7	1.624	-4.181	-5.3	-0.007

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.033

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	3	PHE	0	-0.064	-0.042	2.949	-2.154	2.461	0.210	-2.396	-2.429	0.001
4	A	4	ASP	-1	-0.872	-0.928	3.240	-5.433	-4.802	0.086	-0.327	-0.390	-0.002
5	A	5	VAL	0	-0.014	-0.006	5.767	0.450	0.450	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.056	-0.024	8.423	0.053	0.053	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.058	0.023	11.739	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.025	-0.023	14.840	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.049	-0.026	18.385	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.943	-0.976	20.194	-0.200	-0.200	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.057	-0.033	22.130	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.006	0.016	21.806	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.026	-0.005	24.992	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.020	0.001	28.471	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.005	0.006	30.343	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.015	-0.018	33.730	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.038	-0.021	34.867	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.945	-0.965	33.060	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.846	-0.931	29.248	-0.059	-0.059	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.041	-0.017	26.589	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.912	-0.964	23.178	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.031	-0.016	19.672	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.006	-0.002	18.321	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.078	-0.029	12.917	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.946	0.982	12.930	0.609	0.609	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.015	0.019	6.872	-0.086	-0.086	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.066	-0.013	8.512	0.266	0.266	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.024	-0.001	7.707	-0.419	-0.419	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.022	0.021	10.342	-0.077	-0.077	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.043	-0.026	8.828	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.009	-0.013	11.966	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.095	0.039	11.114	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.873	0.932	12.114	0.200	0.200	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.013	-0.006	14.030	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.012	0.021	6.697	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.903	-0.965	10.814	0.340	0.340	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.020	0.007	10.899	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.871	0.923	12.976	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.040	0.026	14.386	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.015	-0.021	13.401	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.946	0.973	18.622	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.928	-0.948	19.634	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.900	0.943	19.924	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.040	0.028	14.547	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.007	0.015	17.221	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.034	-0.031	19.958	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.007	0.005	18.478	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.036	-0.014	20.270	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.041	0.017	18.117	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.049	-0.018	15.757	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.026	0.038	16.510	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.856	0.886	15.002	-0.223	-0.223	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.933	-0.957	15.763	0.222	0.222	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.049	-0.027	17.041	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.061	-0.034	18.915	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.833	-0.916	20.266	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.084	-0.051	19.780	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.832	-0.919	22.389	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.096	-0.041	25.450	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.908	-0.938	19.782	0.205	0.205	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.786	-0.897	21.904	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.069	-0.048	22.545	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.021	-0.020	26.027	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.953	-0.976	28.438	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.008	-0.025	25.569	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.951	0.969	27.327	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.010	0.011	28.371	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.696	0.857	28.691	0.024	0.024	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.016	0.007	23.675	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.005	0.001	23.969	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.016	0.007	17.251	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.020	0.014	20.829	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.930	-0.997	19.442	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.921	-0.956	20.394	-0.145	-0.145	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.021	-0.010	19.168	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.073	0.041	15.427	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.089	-0.055	15.232	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.995	-0.992	15.518	-0.356	-0.356	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.024	0.010	12.501	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.064	-0.034	12.942	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.016	0.012	14.392	0.039	0.039	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.028	0.004	17.095	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.014	0.040	18.522	0.020	0.020	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.909	0.959	20.880	0.059	0.059	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.042	-0.025	23.536	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.003	-0.008	26.628	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.928	-0.971	30.284	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.050	-0.008	29.051	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	LYS	1	1.007	0.995	31.586	0.018	0.018	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.070	0.025	31.673	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.003	-0.001	31.512	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.792	-0.868	27.771	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.858	-0.903	26.694	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.022	0.004	25.380	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.994	-0.993	19.139	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.051	-0.052	19.010	0.028	0.028	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.940	0.967	13.678	0.075	0.075	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.006	-0.009	8.305	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.042	0.018	7.390	0.022	0.022	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.919	0.953	6.684	-0.867	-0.867	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.013	-0.006	6.302	-0.269	-0.269	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.917	-0.964	6.864	1.113	1.113	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.984	-0.995	6.411	2.117	2.117	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.049	-0.015	2.348	1.035	2.364	1.217	-0.995	-1.551	-0.003
105	A	106	TYR	0	-0.023	-0.029	3.069	-1.500	-1.173	0.041	-0.062	-0.306	0.000
106	A	107	GLU	-1	-0.870	-0.916	3.337	-2.930	-1.977	0.071	-0.401	-0.622	-0.003
107	A	108	GLU	-1	-0.986	-1.016	5.327	0.303	0.306	-0.001	0.000	-0.002	0.000
108	A	109	ALA	0	0.018	0.020	8.891	-0.127	-0.127	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.019	-0.012	11.769	0.087	0.087	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.018	0.002	15.496	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.018	-0.003	18.465	0.042	0.042	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.006	0.015	21.957	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.900	0.948	24.772	0.108	0.108	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.032	0.014	28.138	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.029	-0.019	31.108	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.019	0.012	34.566	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.001	0.000	38.034	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.084	0.045	41.072	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.005	-0.005	44.270	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.891	-0.953	47.965	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.052	-0.012	49.224	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.018	0.017	51.668	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.019	0.002	55.173	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.050	-0.014	57.592	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.008	0.003	60.311	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.933	0.957	62.278	0.016	0.016	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.004	0.016	65.563	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.022	0.008	67.521	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.982	-1.012	69.485	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.039	-0.008	71.216	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.018	-0.006	71.804	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.864	-0.932	66.760	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.013	-0.002	64.118	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.018	0.001	61.645	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.015	-0.009	58.660	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.946	-0.979	55.402	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.053	-0.017	51.870	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.001	-0.007	51.658	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.003	-0.006	47.773	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.017	0.011	46.933	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.068	0.034	43.220	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.039	-0.027	41.043	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.020	0.030	32.693	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.035	0.029	34.270	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.897	-0.971	36.544	-0.039	-0.039	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.022	0.019	39.209	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.002	-0.010	41.579	0.002	0.002	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.020	-0.001	43.548	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.001	0.016	47.322	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.003	-0.007	49.288	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.072	0.034	51.839	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.022	-0.006	54.871	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.002	-0.016	57.420	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.900	0.932	58.970	0.031	0.031	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.053	0.055	55.164	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-1.013	-1.004	54.067	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.886	-0.956	48.765	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.097	-0.042	53.180	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.025	0.009	51.266	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.002	-0.014	50.364	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.060	-0.034	53.098	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.073	-0.041	52.702	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.751	-0.870	47.025	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.022	-0.005	48.263	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.764	0.863	42.495	0.035	0.035	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.017	-0.008	44.842	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.026	0.005	40.529	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.814	-0.915	41.977	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.986	-1.003	41.981	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.970	-0.982	38.785	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.050	-0.025	37.719	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.024	-0.008	38.057	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.017	-0.005	37.550	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.039	-0.007	42.603	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.025	-0.021	45.672	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.924	0.962	47.501	0.018	0.018	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.025	0.014	50.387	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.029	0.023	52.276	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.004	0.019	55.427	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.011	-0.016	57.651	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ILE	0	0.001	-0.004	60.034	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.884	0.937	61.007	0.022	0.022	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.793	-0.914	65.255	-0.026	-0.026	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.066	-0.029	67.385	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.060	-0.037	67.879	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.040	0.007	61.309	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.935	0.969	64.689	0.027	0.027	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.013	0.001	61.019	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.014	-0.012	57.393	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.020	0.025	54.190	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.080	0.041	48.116	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.026	-0.019	44.677	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.882	0.910	40.113	0.066	0.066	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.005	-0.019	37.015	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.024	-0.041	37.121	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.005	0.013	30.510	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.007	0.004	33.812	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.029	0.002	36.020	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.048	-0.030	38.460	0.004	0.004	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.836	-0.904	41.259	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.804	0.918	44.564	0.043	0.043	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.908	-0.957	47.878	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.042	-0.008	51.175	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.887	-0.946	54.678	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.033	-0.025	57.807	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.016	-0.021	60.916	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.020	0.004	62.552	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.057	-0.028	66.467	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.003	0.012	70.217	0.000	0.000	0.000	0.000	0.000	0.000

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