FMO DATABASE

FMODB ID: R88Y8

Calculation Name: 4HA7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HA7

Chain ID: A

ChEMBL ID:

UniProt ID: P33312

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2765638.718076
FMO2-HF: Nuclear repulsion	2677494.691078
FMO2-HF: Total energy	-88144.026998
FMO2-MP2: Total energy	-88402.069473

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:8:GLU)

Summations of interaction energy for fragment #1(A:8:GLU)

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.
-82.509	-75.135	4.471	-5.435	-6.41	0.022

Interaction energy analysis for fragmet #1(A:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.946 / q_NPA : -0.973

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	10	LEU	0	0.036	0.008	1.797	-16.387	-10.714	4.436	-4.948	-5.162	0.020
4	A	11	PRO	0	0.019	-0.010	3.409	-9.215	-8.046	0.036	-0.437	-0.768	0.002
5	A	12	GLN	0	-0.040	-0.029	6.438	-3.680	-3.680	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.008	0.007	6.469	-2.466	-2.466	0.000	0.000	0.000	0.000
7	A	14	LEU	0	0.019	-0.008	6.914	-3.232	-3.232	0.000	0.000	0.000	0.000
8	A	15	GLN	0	0.022	0.032	9.970	-2.196	-2.196	0.000	0.000	0.000	0.000
9	A	16	ASN	0	-0.014	-0.026	11.906	-1.918	-1.918	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.062	-0.035	12.912	-1.384	-1.384	0.000	0.000	0.000	0.000
11	A	18	LEU	0	0.013	0.034	11.113	-0.469	-0.469	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.038	0.002	15.294	-0.837	-0.837	0.000	0.000	0.000	0.000
13	A	20	ASN	0	-0.063	-0.028	17.576	-1.382	-1.382	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.041	0.043	16.393	0.062	0.062	0.000	0.000	0.000	0.000
15	A	22	GLY	0	-0.049	-0.027	18.507	-0.501	-0.501	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.108	-0.072	20.610	-1.012	-1.012	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.018	0.000	23.653	0.183	0.183	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.918	-0.927	27.125	9.788	9.788	0.000	0.000	0.000	0.000
19	A	26	ASN	0	0.007	0.005	28.269	0.545	0.545	0.000	0.000	0.000	0.000
20	A	27	THR	0	-0.026	-0.014	27.999	-0.249	-0.249	0.000	0.000	0.000	0.000
21	A	28	ILE	0	0.072	0.031	30.702	0.039	0.039	0.000	0.000	0.000	0.000
22	A	29	VAL	0	-0.015	-0.003	27.968	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.047	0.003	25.055	0.175	0.175	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.042	0.021	18.395	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	32	VAL	0	0.001	-0.007	21.995	0.298	0.298	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.021	-0.026	16.472	0.248	0.248	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.012	-0.002	19.003	-0.260	-0.260	0.000	0.000	0.000	0.000
28	A	35	THR	0	-0.072	-0.048	14.365	1.127	1.127	0.000	0.000	0.000	0.000
29	A	36	TYR	0	0.058	0.015	16.243	-0.690	-0.690	0.000	0.000	0.000	0.000
30	A	37	ALA	0	0.007	0.008	14.402	0.999	0.999	0.000	0.000	0.000	0.000
31	A	38	GLN	0	-0.032	-0.014	16.055	-1.440	-1.440	0.000	0.000	0.000	0.000
32	A	39	SER	0	-0.014	-0.031	17.542	1.070	1.070	0.000	0.000	0.000	0.000
33	A	40	LEU	0	0.046	0.015	18.796	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.802	-0.862	21.171	12.911	12.911	0.000	0.000	0.000	0.000
35	A	42	ALA	0	0.021	0.018	22.289	-0.553	-0.553	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.767	0.889	22.850	-12.241	-12.241	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.009	0.003	20.036	0.732	0.732	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.055	-0.034	21.765	0.523	0.523	0.000	0.000	0.000	0.000
39	A	46	ARG	1	0.951	0.967	21.974	-14.420	-14.420	0.000	0.000	0.000	0.000
40	A	47	GLY	0	0.033	0.034	25.678	-0.450	-0.450	0.000	0.000	0.000	0.000
41	A	57	PRO	0	-0.017	-0.028	8.757	-1.199	-1.199	0.000	0.000	0.000	0.000
42	A	58	GLU	-1	-0.828	-0.916	4.831	40.678	40.847	-0.001	-0.007	-0.161	0.000
43	A	59	THR	0	0.054	0.025	6.090	3.563	3.563	0.000	0.000	0.000	0.000
44	A	60	LYS	1	0.935	0.979	8.531	-24.303	-24.303	0.000	0.000	0.000	0.000
45	A	61	THR	0	0.008	-0.005	5.362	-6.204	-6.204	0.000	0.000	0.000	0.000
46	A	62	MET	0	0.055	0.050	6.033	-0.925	-0.925	0.000	0.000	0.000	0.000
47	A	63	THR	0	-0.003	-0.007	6.926	-3.965	-3.965	0.000	0.000	0.000	0.000
48	A	64	HIS	0	-0.006	-0.011	10.016	-2.376	-2.376	0.000	0.000	0.000	0.000
49	A	65	TYR	0	0.087	0.053	5.586	-3.028	-3.028	0.000	0.000	0.000	0.000
50	A	66	LEU	0	-0.007	0.001	9.233	-2.418	-2.418	0.000	0.000	0.000	0.000
51	A	67	ARG	1	0.783	0.864	11.603	-21.794	-21.794	0.000	0.000	0.000	0.000
52	A	68	HIS	0	-0.036	-0.006	12.461	-2.926	-2.926	0.000	0.000	0.000	0.000
53	A	69	HIS	0	-0.051	-0.030	10.752	-1.401	-1.401	0.000	0.000	0.000	0.000
54	A	70	HIS	0	-0.024	-0.017	14.920	-1.488	-1.488	0.000	0.000	0.000	0.000
55	A	71	ASP	-1	-0.753	-0.814	18.198	13.744	13.744	0.000	0.000	0.000	0.000
56	A	72	GLY	0	0.005	0.009	21.301	-0.405	-0.405	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.046	-0.018	17.352	0.668	0.668	0.000	0.000	0.000	0.000
58	A	74	LEU	0	0.000	0.004	20.846	-0.629	-0.629	0.000	0.000	0.000	0.000
59	A	75	VAL	0	0.013	0.000	21.956	0.554	0.554	0.000	0.000	0.000	0.000
60	A	76	GLY	0	0.047	0.024	24.465	-0.571	-0.571	0.000	0.000	0.000	0.000
61	A	77	SER	0	-0.004	-0.017	27.397	0.224	0.224	0.000	0.000	0.000	0.000
62	A	78	GLY	0	-0.029	-0.026	30.001	-0.128	-0.128	0.000	0.000	0.000	0.000
63	A	79	THR	0	-0.037	-0.033	24.288	0.220	0.220	0.000	0.000	0.000	0.000
64	A	80	VAL	0	0.011	0.006	25.644	0.280	0.280	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.056	-0.028	27.056	-0.174	-0.174	0.000	0.000	0.000	0.000
66	A	82	ALA	0	-0.030	0.001	27.227	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	83	ASP	-1	-0.947	-0.967	22.672	14.519	14.519	0.000	0.000	0.000	0.000
68	A	84	ASN	0	0.054	0.024	25.440	-0.157	-0.157	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.003	0.009	21.375	0.279	0.279	0.000	0.000	0.000	0.000
70	A	86	GLY	0	-0.022	-0.033	21.040	-0.375	-0.375	0.000	0.000	0.000	0.000
71	A	87	LEU	0	-0.002	-0.019	19.163	-0.308	-0.308	0.000	0.000	0.000	0.000
72	A	88	ASN	0	0.016	0.023	18.966	0.358	0.358	0.000	0.000	0.000	0.000
73	A	89	CYS	0	-0.063	-0.021	13.369	0.800	0.800	0.000	0.000	0.000	0.000
74	A	90	LYS	1	0.884	0.946	9.214	-32.681	-32.681	0.000	0.000	0.000	0.000
75	A	91	TRP	0	0.056	0.013	10.945	1.533	1.533	0.000	0.000	0.000	0.000
76	A	92	GLY	0	0.019	0.016	7.503	1.010	1.010	0.000	0.000	0.000	0.000
77	A	93	PRO	0	-0.011	0.008	5.085	2.333	2.333	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.859	-0.947	6.085	29.367	29.367	0.000	0.000	0.000	0.000
79	A	95	PRO	0	-0.066	-0.023	9.195	-2.504	-2.504	0.000	0.000	0.000	0.000
80	A	96	ALA	0	-0.018	-0.029	12.638	0.559	0.559	0.000	0.000	0.000	0.000
81	A	97	ALA	0	0.056	0.016	15.885	-0.752	-0.752	0.000	0.000	0.000	0.000
82	A	98	ASN	0	-0.078	-0.016	19.085	-0.855	-0.855	0.000	0.000	0.000	0.000
83	A	99	SER	0	0.016	0.005	18.160	0.583	0.583	0.000	0.000	0.000	0.000
84	A	100	PRO	0	0.048	0.046	17.444	-0.820	-0.820	0.000	0.000	0.000	0.000
85	A	101	ARG	1	0.770	0.836	20.340	-10.946	-10.946	0.000	0.000	0.000	0.000
86	A	102	PRO	0	0.000	-0.004	23.051	0.200	0.200	0.000	0.000	0.000	0.000
87	A	103	ILE	0	0.013	0.023	24.252	-0.585	-0.585	0.000	0.000	0.000	0.000
88	A	104	ILE	0	0.006	0.002	25.900	0.355	0.355	0.000	0.000	0.000	0.000
89	A	105	ILE	0	-0.008	-0.002	28.162	-0.436	-0.436	0.000	0.000	0.000	0.000
90	A	106	ASP	-1	-0.750	-0.879	30.545	9.360	9.360	0.000	0.000	0.000	0.000
91	A	107	THR	0	0.048	0.032	33.656	-0.221	-0.221	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.889	0.940	36.512	-8.463	-8.463	0.000	0.000	0.000	0.000
93	A	109	GLN	0	0.010	0.024	37.104	-0.207	-0.207	0.000	0.000	0.000	0.000
94	A	110	LYS	1	0.904	0.953	35.508	-9.089	-9.089	0.000	0.000	0.000	0.000
95	A	111	TRP	0	-0.036	-0.027	28.959	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.834	0.911	33.801	-8.851	-8.851	0.000	0.000	0.000	0.000
97	A	113	PHE	0	0.017	0.011	29.036	0.355	0.355	0.000	0.000	0.000	0.000
98	A	114	ASP	-1	-0.873	-0.921	32.486	9.040	9.040	0.000	0.000	0.000	0.000
99	A	115	GLY	0	0.022	0.011	33.977	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	116	SER	0	-0.088	-0.049	29.147	0.401	0.401	0.000	0.000	0.000	0.000
101	A	117	LYS	1	0.967	0.973	21.887	-14.453	-14.453	0.000	0.000	0.000	0.000
102	A	118	MET	0	0.013	0.012	24.246	0.069	0.069	0.000	0.000	0.000	0.000
103	A	119	GLN	0	-0.012	-0.002	26.472	0.142	0.142	0.000	0.000	0.000	0.000
104	A	120	GLU	-1	-0.806	-0.892	26.985	11.915	11.915	0.000	0.000	0.000	0.000
105	A	121	LEU	0	-0.040	-0.026	21.984	0.128	0.128	0.000	0.000	0.000	0.000
106	A	122	PHE	0	-0.018	0.009	25.713	0.049	0.049	0.000	0.000	0.000	0.000
107	A	123	ILE	0	0.019	0.016	27.913	-0.151	-0.151	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.729	0.858	25.735	-12.552	-12.552	0.000	0.000	0.000	0.000
109	A	125	ARG	1	0.913	0.955	26.556	-10.009	-10.009	0.000	0.000	0.000	0.000
110	A	126	GLN	0	0.019	0.005	22.204	0.551	0.551	0.000	0.000	0.000	0.000
111	A	127	GLY	0	-0.019	-0.011	21.664	0.926	0.926	0.000	0.000	0.000	0.000
112	A	128	LYS	1	0.857	0.929	22.388	-14.240	-14.240	0.000	0.000	0.000	0.000
113	A	129	PRO	0	0.033	0.033	25.678	0.194	0.194	0.000	0.000	0.000	0.000
114	A	130	PRO	0	0.034	0.014	27.545	0.252	0.252	0.000	0.000	0.000	0.000
115	A	131	ILE	0	0.002	0.007	28.052	-0.361	-0.361	0.000	0.000	0.000	0.000
116	A	132	VAL	0	-0.027	-0.019	29.478	0.333	0.333	0.000	0.000	0.000	0.000
117	A	133	VAL	0	0.029	0.015	30.411	-0.284	-0.284	0.000	0.000	0.000	0.000
118	A	134	VAL	0	-0.031	-0.015	33.105	0.018	0.018	0.000	0.000	0.000	0.000
119	A	135	THR	0	0.021	-0.005	36.637	0.108	0.108	0.000	0.000	0.000	0.000
120	A	136	SER	0	-0.039	-0.017	39.168	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.788	-0.899	41.061	7.555	7.555	0.000	0.000	0.000	0.000
122	A	138	PRO	0	-0.021	0.002	39.109	0.000	0.000	0.000	0.000	0.000	0.000
123	A	139	ILE	0	-0.010	-0.005	41.265	-0.169	-0.169	0.000	0.000	0.000	0.000
124	A	140	ILE	0	-0.027	-0.013	40.652	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	141	LYS	1	0.829	0.918	39.421	-7.284	-7.284	0.000	0.000	0.000	0.000
126	A	142	GLU	-1	-0.752	-0.888	36.072	8.953	8.953	0.000	0.000	0.000	0.000
127	A	143	GLN	0	0.016	-0.012	37.435	0.129	0.129	0.000	0.000	0.000	0.000
128	A	144	HIS	0	-0.008	-0.015	33.582	0.305	0.305	0.000	0.000	0.000	0.000
129	A	145	VAL	0	-0.037	0.002	32.720	0.387	0.387	0.000	0.000	0.000	0.000
130	A	146	ASP	-1	-0.810	-0.861	32.393	9.275	9.275	0.000	0.000	0.000	0.000
131	A	147	TYR	0	-0.007	-0.017	33.455	0.173	0.173	0.000	0.000	0.000	0.000
132	A	148	ALA	0	0.045	0.029	33.267	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	149	ILE	0	-0.015	-0.009	35.212	0.078	0.078	0.000	0.000	0.000	0.000
134	A	150	CYS	0	-0.016	0.010	35.058	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	151	PRO	0	0.014	0.002	37.198	-0.083	-0.083	0.000	0.000	0.000	0.000
136	A	152	ILE	0	0.002	-0.006	38.231	0.261	0.261	0.000	0.000	0.000	0.000
137	A	153	ASN	0	0.005	-0.009	37.944	-0.271	-0.271	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.882	-0.949	39.977	7.192	7.192	0.000	0.000	0.000	0.000
139	A	155	THR	0	-0.064	-0.015	41.037	-0.147	-0.147	0.000	0.000	0.000	0.000
140	A	156	THR	0	0.004	-0.002	36.723	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	157	LYS	1	0.896	0.953	38.590	-8.139	-8.139	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.055	-0.031	34.633	0.013	0.013	0.000	0.000	0.000	0.000
143	A	159	VAL	0	0.042	0.013	32.611	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	160	ASP	-1	-0.839	-0.904	34.779	8.955	8.955	0.000	0.000	0.000	0.000
145	A	161	TRP	0	-0.006	-0.026	28.574	0.215	0.215	0.000	0.000	0.000	0.000
146	A	162	LYS	1	0.873	0.935	31.284	-9.632	-9.632	0.000	0.000	0.000	0.000
147	A	163	LYS	1	0.935	0.946	32.768	-8.386	-8.386	0.000	0.000	0.000	0.000
148	A	164	LEU	0	0.028	0.011	30.093	0.008	0.008	0.000	0.000	0.000	0.000
149	A	165	PHE	0	-0.027	-0.030	25.593	0.192	0.192	0.000	0.000	0.000	0.000
150	A	166	GLU	-1	-0.812	-0.897	29.808	9.234	9.234	0.000	0.000	0.000	0.000
151	A	167	ILE	0	0.025	0.027	32.458	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	168	LEU	0	-0.024	-0.017	27.248	0.048	0.048	0.000	0.000	0.000	0.000
153	A	169	LYS	1	0.830	0.909	28.063	-10.785	-10.785	0.000	0.000	0.000	0.000
154	A	170	GLU	-1	-0.999	-1.005	30.112	8.745	8.745	0.000	0.000	0.000	0.000
155	A	171	GLU	-1	-0.952	-0.976	33.707	8.483	8.483	0.000	0.000	0.000	0.000
156	A	172	PHE	0	-0.044	-0.033	30.428	0.060	0.060	0.000	0.000	0.000	0.000
157	A	173	ASN	0	-0.053	-0.014	28.809	0.294	0.294	0.000	0.000	0.000	0.000
158	A	174	ILE	0	-0.036	-0.011	24.357	0.509	0.509	0.000	0.000	0.000	0.000
159	A	175	ARG	1	0.868	0.871	22.108	-13.505	-13.505	0.000	0.000	0.000	0.000
160	A	176	SER	0	0.001	-0.001	19.989	0.009	0.009	0.000	0.000	0.000	0.000
161	A	177	VAL	0	-0.043	-0.025	21.297	0.004	0.004	0.000	0.000	0.000	0.000
162	A	178	MET	0	0.005	0.035	13.810	0.207	0.207	0.000	0.000	0.000	0.000
163	A	179	VAL	0	-0.016	-0.021	18.983	-0.411	-0.411	0.000	0.000	0.000	0.000
164	A	180	GLU	-1	-0.716	-0.846	15.982	19.802	19.802	0.000	0.000	0.000	0.000
165	A	181	GLY	0	-0.003	-0.005	19.387	0.140	0.140	0.000	0.000	0.000	0.000
166	A	182	GLY	0	0.013	0.003	22.418	-0.597	-0.597	0.000	0.000	0.000	0.000
167	A	183	ALA	0	0.063	0.035	24.959	0.184	0.184	0.000	0.000	0.000	0.000
168	A	184	ASN	0	0.007	0.000	25.884	-0.219	-0.219	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.001	0.010	25.599	-0.278	-0.278	0.000	0.000	0.000	0.000
170	A	186	ILE	0	0.028	0.009	21.447	-0.173	-0.173	0.000	0.000	0.000	0.000
171	A	187	ASN	0	0.015	-0.011	24.841	0.210	0.210	0.000	0.000	0.000	0.000
172	A	188	GLN	0	-0.022	0.007	27.851	-0.468	-0.468	0.000	0.000	0.000	0.000
173	A	189	LEU	0	0.023	0.003	24.795	-0.165	-0.165	0.000	0.000	0.000	0.000
174	A	190	LEU	0	0.028	0.020	22.614	0.074	0.074	0.000	0.000	0.000	0.000
175	A	191	LEU	0	-0.018	-0.015	26.186	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	192	ARG	1	0.803	0.877	28.165	-10.186	-10.186	0.000	0.000	0.000	0.000
177	A	193	SER	0	0.067	0.027	27.304	0.247	0.247	0.000	0.000	0.000	0.000
178	A	194	ASP	-1	-0.833	-0.868	28.240	10.065	10.065	0.000	0.000	0.000	0.000
179	A	195	ILE	0	-0.080	-0.046	26.435	-0.123	-0.123	0.000	0.000	0.000	0.000
180	A	196	VAL	0	0.000	0.008	21.949	0.326	0.326	0.000	0.000	0.000	0.000
181	A	197	ASN	0	-0.011	0.016	21.416	-0.276	-0.276	0.000	0.000	0.000	0.000
182	A	198	SER	0	-0.049	-0.051	16.988	-0.135	-0.135	0.000	0.000	0.000	0.000
183	A	199	LEU	0	-0.024	0.007	18.370	-0.277	-0.277	0.000	0.000	0.000	0.000
184	A	200	ILE	0	0.019	0.001	11.757	0.581	0.581	0.000	0.000	0.000	0.000
185	A	201	ILE	0	0.002	0.018	14.671	-0.122	-0.122	0.000	0.000	0.000	0.000
186	A	202	THR	0	0.016	0.013	11.568	2.173	2.173	0.000	0.000	0.000	0.000
187	A	203	ILE	0	-0.047	-0.029	13.414	-1.757	-1.757	0.000	0.000	0.000	0.000
188	A	204	GLY	0	0.053	0.034	14.252	1.335	1.335	0.000	0.000	0.000	0.000
189	A	205	SER	0	-0.027	-0.053	14.836	-1.573	-1.573	0.000	0.000	0.000	0.000
190	A	206	THR	0	-0.043	-0.027	17.177	-0.776	-0.776	0.000	0.000	0.000	0.000
191	A	207	PHE	0	0.010	0.006	20.046	0.105	0.105	0.000	0.000	0.000	0.000
192	A	208	LEU	0	-0.040	-0.031	21.323	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	209	GLY	0	0.006	0.012	24.521	-0.446	-0.446	0.000	0.000	0.000	0.000
194	A	210	SER	0	0.010	-0.018	28.075	0.172	0.172	0.000	0.000	0.000	0.000
195	A	211	SER	0	-0.013	-0.005	30.503	-0.114	-0.114	0.000	0.000	0.000	0.000
196	A	212	GLY	0	0.006	0.013	27.247	-0.075	-0.075	0.000	0.000	0.000	0.000
197	A	213	THR	0	-0.032	-0.025	26.001	-0.174	-0.174	0.000	0.000	0.000	0.000
198	A	214	GLU	-1	-0.822	-0.902	25.763	11.552	11.552	0.000	0.000	0.000	0.000
199	A	215	VAL	0	-0.059	-0.029	21.865	-0.234	-0.234	0.000	0.000	0.000	0.000
200	A	216	SER	0	0.031	0.009	25.284	0.306	0.306	0.000	0.000	0.000	0.000
201	A	217	PRO	0	-0.045	0.005	26.643	-0.280	-0.280	0.000	0.000	0.000	0.000
202	A	218	PRO	0	-0.012	-0.016	29.431	-0.140	-0.140	0.000	0.000	0.000	0.000
203	A	219	GLN	0	-0.009	-0.002	32.122	-0.335	-0.335	0.000	0.000	0.000	0.000
204	A	220	THR	0	0.017	0.005	30.846	0.247	0.247	0.000	0.000	0.000	0.000
205	A	221	VAL	0	0.013	0.005	26.227	-0.161	-0.161	0.000	0.000	0.000	0.000
206	A	222	ASN	0	-0.016	0.007	27.037	0.372	0.372	0.000	0.000	0.000	0.000
207	A	223	LEU	0	0.031	0.006	20.530	0.106	0.106	0.000	0.000	0.000	0.000
208	A	224	LYS	1	0.906	0.956	22.742	-12.611	-12.611	0.000	0.000	0.000	0.000
209	A	225	ASP	-1	-0.810	-0.909	19.763	14.141	14.141	0.000	0.000	0.000	0.000
210	A	226	MET	0	-0.018	0.016	17.699	0.713	0.713	0.000	0.000	0.000	0.000
211	A	227	SER	0	0.007	-0.007	13.139	0.307	0.307	0.000	0.000	0.000	0.000
212	A	228	TRP	0	-0.017	-0.016	12.877	0.653	0.653	0.000	0.000	0.000	0.000
213	A	229	TRP	0	-0.006	0.004	4.132	-1.912	-1.549	0.000	-0.043	-0.319	0.000
214	A	230	LYS	1	0.929	0.952	8.599	-27.531	-27.531	0.000	0.000	0.000	0.000
215	A	231	GLY	0	0.058	0.036	7.215	3.558	3.558	0.000	0.000	0.000	0.000
216	A	232	ILE	0	-0.073	-0.033	8.022	-3.854	-3.854	0.000	0.000	0.000	0.000
217	A	233	THR	0	-0.015	-0.024	10.139	-2.068	-2.068	0.000	0.000	0.000	0.000
218	A	234	ASP	-1	-0.818	-0.878	9.749	25.466	25.466	0.000	0.000	0.000	0.000
219	A	235	VAL	0	-0.029	-0.006	10.692	1.441	1.441	0.000	0.000	0.000	0.000
220	A	236	VAL	0	-0.009	-0.016	8.725	-0.417	-0.417	0.000	0.000	0.000	0.000
221	A	237	LEU	0	-0.037	-0.006	11.568	-0.227	-0.227	0.000	0.000	0.000	0.000
222	A	238	CYS	0	0.007	0.021	11.263	0.310	0.310	0.000	0.000	0.000	0.000
223	A	239	ALA	0	0.026	0.002	14.449	-0.808	-0.808	0.000	0.000	0.000	0.000
224	A	240	ARG	1	0.876	0.929	18.087	-15.376	-15.376	0.000	0.000	0.000	0.000
225	A	241	LEU	0	0.035	0.024	21.259	-0.166	-0.166	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.043	-0.015	24.669	-0.368	-0.368	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLU)