FMO DATABASE

FMODB ID: JLRM9

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	OptAll
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	-2193382.937367
FMO2-HF: Nuclear repulsion	2109479.584004
FMO2-HF: Total energy	-83903.353364
FMO2-MP2: Total energy	-84144.93358

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.
-12.263	-3.773	2.595	-4.676	-6.41	-0.034

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 : 0.018 / q_NPA : 0.010

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	-0.040	-0.031	2.903	-1.114	2.257	0.363	-1.634	-2.101	-0.005
4	A	4	ASP	-1	-0.827	-0.884	2.739	-5.143	-4.159	0.538	-0.655	-0.867	-0.008
5	A	5	VAL	0	-0.028	-0.020	5.350	0.373	0.410	-0.001	-0.001	-0.035	0.000
6	A	6	ILE	0	-0.070	-0.029	7.906	0.096	0.096	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.078	0.037	11.527	0.051	0.051	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.030	-0.023	14.662	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.055	-0.027	18.154	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.959	-0.973	19.808	-0.199	-0.199	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.049	-0.039	22.107	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.009	0.021	21.464	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.018	-0.002	24.552	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.016	0.007	27.929	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.007	-0.009	29.846	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.007	-0.013	33.342	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.047	-0.020	34.773	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.952	-0.971	33.181	-0.103	-0.103	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.815	-0.905	29.429	-0.134	-0.134	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.057	-0.026	26.611	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.884	-0.956	23.063	-0.204	-0.204	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.043	-0.018	19.342	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.014	-0.006	18.274	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	CYS	0	-0.079	-0.022	12.727	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.948	0.981	12.574	0.604	0.604	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.008	0.017	6.758	-0.104	-0.104	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.091	-0.042	7.912	0.350	0.350	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.036	-0.001	7.297	-0.382	-0.382	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.059	-0.035	10.149	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.025	-0.013	9.085	0.124	0.124	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.014	-0.016	11.585	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.084	0.038	10.801	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.880	0.942	11.759	0.229	0.229	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.019	-0.008	13.883	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.016	0.022	6.397	0.036	0.036	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.815	-0.893	10.729	-0.150	-0.150	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.042	-0.016	10.720	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.754	0.849	12.797	0.264	0.264	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.020	0.015	14.025	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.056	-0.034	12.893	0.057	0.057	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.903	0.944	18.103	0.145	0.145	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.855	-0.904	19.068	-0.171	-0.171	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.894	0.940	19.263	0.097	0.097	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.041	0.030	13.821	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.009	0.012	16.686	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.062	-0.047	19.565	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.000	0.017	18.449	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.049	-0.026	19.854	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.033	0.009	16.860	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.067	-0.032	15.500	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.008	0.003	16.535	0.029	0.029	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.834	0.887	14.993	0.069	0.069	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.932	-0.957	15.103	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.034	-0.014	16.898	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.078	-0.042	18.729	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.793	-0.904	19.774	-0.151	-0.151	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.043	-0.030	18.796	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.846	-0.922	21.998	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.069	-0.035	25.037	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.793	-0.880	18.011	-0.094	-0.094	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.779	-0.880	21.579	-0.156	-0.156	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.024	-0.017	22.350	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.022	-0.019	25.825	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.903	-0.933	28.461	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.005	-0.037	25.227	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.871	0.921	26.153	0.081	0.081	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.008	0.004	27.852	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.721	0.862	28.750	0.125	0.125	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.026	-0.006	23.604	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.013	0.015	23.826	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.016	-0.003	16.959	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.013	0.019	20.114	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.900	-0.981	18.882	-0.230	-0.230	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.895	-0.947	19.919	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.032	-0.017	18.951	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.007	0.012	14.863	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.060	-0.041	14.981	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.926	-0.949	14.994	-0.362	-0.362	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.024	0.010	11.947	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.052	-0.031	12.605	-0.078	-0.078	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.007	-0.003	14.018	0.045	0.045	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.031	0.011	16.868	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.010	0.022	18.111	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.808	0.900	20.590	0.142	0.142	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.023	-0.026	22.970	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.019	0.012	26.514	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.905	-0.947	30.248	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.042	-0.005	28.982	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.856	0.893	30.038	0.123	0.123	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.069	0.036	31.646	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.005	-0.003	30.937	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.699	-0.794	27.532	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.788	-0.857	26.597	-0.165	-0.165	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.023	0.005	25.105	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.856	-0.917	18.705	-0.308	-0.308	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.037	-0.043	18.975	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.768	0.862	13.832	0.371	0.371	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.014	-0.007	8.692	-0.136	-0.136	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.035	0.009	7.241	0.120	0.120	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.885	0.935	6.317	-0.108	-0.108	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.029	-0.017	6.172	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.872	-0.937	6.739	0.386	0.386	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.970	-0.994	5.536	1.357	1.357	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.051	-0.018	2.604	-0.671	1.328	1.189	-1.376	-1.812	-0.012
105	A	106	TYR	0	0.000	-0.021	2.818	-0.745	-0.170	0.144	-0.221	-0.499	-0.001
106	A	107	GLU	-1	-0.866	-0.911	2.913	-5.204	-3.685	0.363	-0.786	-1.096	-0.008
107	A	108	GLU	-1	-0.908	-0.964	5.062	-0.101	-0.096	-0.001	-0.003	0.000	0.000
108	A	109	ALA	0	0.012	0.013	8.620	-0.099	-0.099	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.022	-0.015	11.385	0.077	0.077	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.024	-0.001	15.183	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.019	-0.003	18.342	0.041	0.041	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.013	0.019	21.716	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.760	0.855	24.423	0.172	0.172	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.041	0.023	27.836	0.002	0.002	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.007	-0.012	30.582	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.018	0.013	34.117	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.007	-0.008	37.721	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.070	0.049	40.838	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.039	-0.035	43.876	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.840	-0.914	47.604	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.043	-0.008	49.235	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	HIS	0	0.014	0.002	51.371	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.019	-0.001	54.581	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.032	-0.007	57.266	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.014	-0.003	60.010	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.865	0.919	60.195	0.036	0.036	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.016	0.016	65.010	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.013	-0.007	66.890	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.922	-0.967	69.301	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.055	-0.039	70.915	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.006	0.015	71.583	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.781	-0.840	66.222	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.009	-0.011	64.077	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.028	-0.011	61.630	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.007	-0.001	58.697	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.829	-0.903	55.933	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.034	0.000	51.797	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.035	-0.031	51.518	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	SER	0	0.004	0.017	47.695	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.035	0.008	46.332	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.074	0.053	42.871	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.023	-0.025	40.764	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.004	0.010	32.062	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.037	0.032	33.778	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.879	-0.965	36.173	-0.084	-0.084	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.043	0.010	39.321	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.048	0.009	41.492	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.017	-0.019	43.042	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.042	-0.010	46.878	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	TRP	0	0.000	-0.011	49.243	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	GLN	0	0.045	0.014	50.384	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.010	-0.018	54.836	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.050	-0.046	57.527	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.826	0.911	59.192	0.037	0.037	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.055	0.044	54.855	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.949	-0.967	54.072	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.859	-0.914	48.856	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.083	-0.048	53.328	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.026	0.014	51.097	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	SER	0	-0.014	-0.042	50.567	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.057	-0.026	53.173	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.018	-0.012	52.599	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.772	-0.842	47.327	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.077	-0.042	47.872	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.784	0.875	42.302	0.065	0.065	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.025	-0.011	44.363	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.023	0.007	40.225	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.824	-0.918	41.620	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.982	-0.999	41.340	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.927	-0.964	38.691	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.038	-0.016	37.238	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.047	-0.030	37.386	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.021	-0.008	37.447	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.030	-0.006	42.269	0.001	0.001	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.026	-0.021	45.309	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.869	0.919	47.194	0.045	0.045	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.023	0.021	49.987	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.008	0.001	51.905	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.010	0.013	55.262	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.022	-0.018	57.547	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.003	0.007	60.088	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.787	0.842	61.844	0.033	0.033	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.761	-0.872	65.467	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.011	-0.011	67.340	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.100	-0.070	66.997	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.049	0.014	61.473	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.884	0.925	64.143	0.034	0.034	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.032	0.001	61.056	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	VAL	0	0.024	0.011	57.498	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.019	-0.006	53.796	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.068	0.033	48.053	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.027	-0.027	44.569	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.848	0.898	39.547	0.084	0.084	0.000	0.000	0.000	0.000
194	A	196	ASN	0	-0.005	-0.009	36.749	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.009	-0.025	36.823	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	LEU	0	-0.015	0.012	30.240	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	LEU	0	0.018	0.010	33.412	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	GLY	0	-0.008	0.004	35.725	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	GLN	0	-0.053	-0.019	37.330	0.008	0.008	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.844	-0.925	40.711	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	203	LYS	1	0.800	0.899	44.009	0.068	0.068	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.878	-0.928	47.419	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.028	-0.004	50.801	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.809	-0.899	54.433	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.030	-0.019	57.550	0.001	0.001	0.000	0.000	0.000	0.000
206	A	208	SER	0	-0.029	-0.047	60.742	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.000	0.008	62.214	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.055	-0.015	66.150	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.030	0.011	69.735	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)