FMO DATABASE

FMODB ID: V5221

Calculation Name: 5HQP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HQP

Chain ID: C

ChEMBL ID:

UniProt ID: Q9BS26

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4977371.672865
FMO2-HF: Nuclear repulsion	4844112.868486
FMO2-HF: Total energy	-133258.804379
FMO2-MP2: Total energy	-133645.536952

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(C:1:GLU)

Summations of interaction energy for fragment #1(C:1: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.
197.078	199.817	0.002	-0.862	-1.88	0.004

Interaction energy analysis for fragmet #1(C:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.934 / q_NPA : -0.969

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	C	3	THR	0	0.006	0.001	3.639	-0.752	0.930	-0.001	-0.661	-1.020	0.003
4	C	4	SER	0	-0.018	-0.024	5.432	-1.688	-1.688	0.000	0.000	0.000	0.000
5	C	5	LEU	0	-0.061	-0.024	8.023	-0.966	-0.966	0.000	0.000	0.000	0.000
6	C	6	ASP	-1	-0.866	-0.941	11.289	19.340	19.340	0.000	0.000	0.000	0.000
7	C	7	THR	0	-0.037	-0.046	14.452	0.117	0.117	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.966	-0.969	15.867	13.561	13.561	0.000	0.000	0.000	0.000
9	C	9	ASN	0	0.029	0.028	10.190	-0.707	-0.707	0.000	0.000	0.000	0.000
10	C	10	ILE	0	-0.055	-0.027	13.591	0.621	0.621	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.846	-0.933	14.822	14.462	14.462	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.843	-0.917	14.025	16.567	16.567	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.012	0.005	9.003	0.521	0.521	0.000	0.000	0.000	0.000
14	C	14	LEU	0	-0.045	-0.031	12.169	0.576	0.576	0.000	0.000	0.000	0.000
15	C	15	ASN	0	-0.043	-0.041	14.025	-0.075	-0.075	0.000	0.000	0.000	0.000
16	C	16	ASN	0	-0.120	-0.080	13.618	-1.035	-1.035	0.000	0.000	0.000	0.000
17	C	17	ALA	0	-0.001	0.028	11.250	0.187	0.187	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.892	-0.940	12.992	14.875	14.875	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.056	-0.045	13.262	-0.846	-0.846	0.000	0.000	0.000	0.000
20	C	20	ALA	0	0.046	0.033	11.337	1.552	1.552	0.000	0.000	0.000	0.000
21	C	21	LEU	0	-0.054	-0.014	11.251	-1.957	-1.957	0.000	0.000	0.000	0.000
22	C	22	VAL	0	0.023	0.013	10.771	2.364	2.364	0.000	0.000	0.000	0.000
23	C	23	ASN	0	-0.005	-0.025	10.599	-3.701	-3.701	0.000	0.000	0.000	0.000
24	C	24	PHE	0	0.019	0.010	12.485	0.805	0.805	0.000	0.000	0.000	0.000
25	C	25	TYR	0	0.027	-0.004	10.616	-0.097	-0.097	0.000	0.000	0.000	0.000
26	C	26	ALA	0	0.081	0.034	15.284	-0.351	-0.351	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.810	-0.927	13.663	22.002	22.002	0.000	0.000	0.000	0.000
28	C	28	TRP	0	-0.106	-0.039	16.688	-0.345	-0.345	0.000	0.000	0.000	0.000
29	C	29	CYS	0	-0.067	-0.011	19.238	-0.823	-0.823	0.000	0.000	0.000	0.000
30	C	30	ARG	1	0.988	0.982	18.162	-13.672	-13.672	0.000	0.000	0.000	0.000
31	C	31	PHE	0	0.000	-0.023	17.636	0.761	0.761	0.000	0.000	0.000	0.000
32	C	32	SER	0	0.060	0.028	14.894	0.871	0.871	0.000	0.000	0.000	0.000
33	C	33	GLN	0	0.011	0.019	13.327	2.431	2.431	0.000	0.000	0.000	0.000
34	C	34	MET	0	-0.075	-0.051	13.006	0.710	0.710	0.000	0.000	0.000	0.000
35	C	35	LEU	0	-0.043	-0.010	11.974	-0.033	-0.033	0.000	0.000	0.000	0.000
36	C	36	HIS	0	-0.007	0.000	8.659	3.018	3.018	0.000	0.000	0.000	0.000
37	C	37	PRO	0	0.043	0.030	7.933	3.273	3.273	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.034	-0.008	8.451	1.542	1.542	0.000	0.000	0.000	0.000
39	C	39	PHE	0	-0.053	-0.033	7.568	-0.635	-0.635	0.000	0.000	0.000	0.000
40	C	40	GLU	-1	-0.880	-0.944	3.703	49.980	50.421	0.007	-0.150	-0.298	0.001
41	C	41	GLU	-1	-0.894	-0.940	5.570	29.510	29.594	-0.001	0.001	-0.083	0.000
42	C	42	ALA	0	-0.046	-0.043	8.065	-1.685	-1.685	0.000	0.000	0.000	0.000
43	C	43	SER	0	-0.003	0.001	3.952	-4.458	-4.392	-0.001	-0.013	-0.053	0.000
44	C	44	ASP	-1	-0.894	-0.944	4.363	63.462	63.796	-0.001	-0.021	-0.312	0.000
45	C	45	VAL	0	-0.088	-0.056	6.602	-4.222	-4.222	0.000	0.000	0.000	0.000
46	C	46	ILE	0	-0.004	0.002	9.413	-2.401	-2.401	0.000	0.000	0.000	0.000
47	C	47	LYS	1	0.917	0.960	4.553	-37.796	-37.664	-0.001	-0.018	-0.114	0.000
48	C	48	GLU	-1	-0.940	-0.992	7.860	20.926	20.926	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.844	-0.867	10.484	17.028	17.028	0.000	0.000	0.000	0.000
50	C	50	PHE	0	-0.054	-0.041	10.718	-1.947	-1.947	0.000	0.000	0.000	0.000
51	C	51	PRO	0	-0.029	0.031	8.296	0.281	0.281	0.000	0.000	0.000	0.000
52	C	52	ASN	0	-0.043	-0.041	10.344	-0.571	-0.571	0.000	0.000	0.000	0.000
53	C	53	GLU	-1	-0.932	-0.993	8.432	20.318	20.318	0.000	0.000	0.000	0.000
54	C	54	ASN	0	0.057	0.021	8.683	1.450	1.450	0.000	0.000	0.000	0.000
55	C	55	GLN	0	-0.060	-0.013	11.215	-0.819	-0.819	0.000	0.000	0.000	0.000
56	C	56	VAL	0	0.024	-0.006	9.730	-1.085	-1.085	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.012	0.003	6.687	2.550	2.550	0.000	0.000	0.000	0.000
58	C	58	PHE	0	0.028	0.020	5.945	-3.142	-3.142	0.000	0.000	0.000	0.000
59	C	59	ALA	0	0.022	0.007	6.144	2.964	2.964	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.885	0.952	5.332	-42.092	-42.092	0.000	0.000	0.000	0.000
61	C	61	VAL	0	0.049	0.013	9.736	-0.494	-0.494	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.857	-0.932	12.690	18.726	18.726	0.000	0.000	0.000	0.000
63	C	63	CYS	0	-0.039	-0.021	14.084	-0.876	-0.876	0.000	0.000	0.000	0.000
64	C	64	ASP	-1	-0.878	-0.930	17.517	13.944	13.944	0.000	0.000	0.000	0.000
65	C	65	GLN	0	-0.081	-0.025	15.237	-1.219	-1.219	0.000	0.000	0.000	0.000
66	C	66	HIS	0	-0.014	-0.011	13.779	-0.730	-0.730	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.009	0.000	18.407	0.188	0.188	0.000	0.000	0.000	0.000
68	C	68	ASP	-1	-0.815	-0.920	20.832	13.837	13.837	0.000	0.000	0.000	0.000
69	C	69	ILE	0	0.003	0.004	16.053	-0.272	-0.272	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.009	0.006	19.693	-0.023	-0.023	0.000	0.000	0.000	0.000
71	C	71	GLN	0	-0.007	-0.021	20.515	-0.286	-0.286	0.000	0.000	0.000	0.000
72	C	72	ARG	1	0.857	0.955	19.785	-14.353	-14.353	0.000	0.000	0.000	0.000
73	C	73	TYR	0	-0.016	-0.028	18.089	-0.528	-0.528	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.898	0.963	22.571	-11.607	-11.607	0.000	0.000	0.000	0.000
75	C	75	ILE	0	-0.015	0.001	19.255	-0.086	-0.086	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.006	0.005	22.503	-0.003	-0.003	0.000	0.000	0.000	0.000
77	C	77	LYS	1	0.832	0.915	22.586	-13.714	-13.714	0.000	0.000	0.000	0.000
78	C	78	TYR	0	0.021	0.023	18.532	0.677	0.677	0.000	0.000	0.000	0.000
79	C	79	PRO	0	-0.036	-0.027	15.972	-0.626	-0.626	0.000	0.000	0.000	0.000
80	C	80	THR	0	-0.053	-0.039	17.405	-1.153	-1.153	0.000	0.000	0.000	0.000
81	C	81	LEU	0	0.014	0.020	13.723	0.755	0.755	0.000	0.000	0.000	0.000
82	C	82	LYS	1	0.908	0.958	15.875	-15.321	-15.321	0.000	0.000	0.000	0.000
83	C	83	LEU	0	0.025	0.014	15.272	1.156	1.156	0.000	0.000	0.000	0.000
84	C	84	PHE	0	0.016	0.009	15.344	-1.195	-1.195	0.000	0.000	0.000	0.000
85	C	85	ARG	1	0.834	0.902	15.899	-13.567	-13.567	0.000	0.000	0.000	0.000
86	C	86	ASN	0	0.036	0.013	16.378	-0.147	-0.147	0.000	0.000	0.000	0.000
87	C	87	GLY	0	0.077	0.060	17.580	-0.218	-0.218	0.000	0.000	0.000	0.000
88	C	88	MET	0	-0.069	-0.023	18.397	-0.515	-0.515	0.000	0.000	0.000	0.000
89	C	89	MET	0	-0.024	-0.001	19.679	0.323	0.323	0.000	0.000	0.000	0.000
90	C	90	MET	0	-0.080	-0.035	20.239	-0.986	-0.986	0.000	0.000	0.000	0.000
91	C	91	LYS	1	0.987	0.982	22.404	-11.014	-11.014	0.000	0.000	0.000	0.000
92	C	92	ARG	1	0.923	0.950	24.006	-11.489	-11.489	0.000	0.000	0.000	0.000
93	C	93	GLU	-1	-0.837	-0.909	20.762	14.226	14.226	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.092	-0.098	17.863	-0.364	-0.364	0.000	0.000	0.000	0.000
95	C	95	ARG	1	0.988	0.987	19.801	-11.856	-11.856	0.000	0.000	0.000	0.000
96	C	96	GLY	0	-0.049	-0.023	20.881	-0.496	-0.496	0.000	0.000	0.000	0.000
97	C	97	GLN	0	0.056	0.023	19.964	0.530	0.530	0.000	0.000	0.000	0.000
98	C	98	ARG	1	1.000	1.056	16.183	-16.216	-16.216	0.000	0.000	0.000	0.000
99	C	99	SER	0	0.013	-0.004	15.964	-0.106	-0.106	0.000	0.000	0.000	0.000
100	C	100	VAL	0	0.142	0.070	11.508	-0.353	-0.353	0.000	0.000	0.000	0.000
101	C	101	LYS	1	0.911	0.935	14.125	-15.377	-15.377	0.000	0.000	0.000	0.000
102	C	102	ALA	0	-0.046	-0.005	16.951	-0.590	-0.590	0.000	0.000	0.000	0.000
103	C	103	LEU	0	0.025	0.006	12.408	-0.519	-0.519	0.000	0.000	0.000	0.000
104	C	104	ALA	0	0.055	0.035	13.730	-0.112	-0.112	0.000	0.000	0.000	0.000
105	C	105	ASP	-1	-0.848	-0.926	14.611	15.587	15.587	0.000	0.000	0.000	0.000
106	C	106	TYR	0	-0.064	-0.023	15.823	-1.272	-1.272	0.000	0.000	0.000	0.000
107	C	107	ILE	0	0.032	0.011	12.305	-0.856	-0.856	0.000	0.000	0.000	0.000
108	C	108	ARG	1	0.828	0.879	15.636	-18.885	-18.885	0.000	0.000	0.000	0.000
109	C	109	GLN	0	-0.049	-0.015	17.736	-1.193	-1.193	0.000	0.000	0.000	0.000
110	C	110	GLN	0	-0.024	-0.001	18.042	-0.942	-0.942	0.000	0.000	0.000	0.000
111	C	111	LYS	1	0.904	0.967	14.719	-17.273	-17.273	0.000	0.000	0.000	0.000
112	C	112	SER	0	-0.090	-0.027	18.615	-0.460	-0.460	0.000	0.000	0.000	0.000
113	C	113	ASP	-1	-0.737	-0.846	22.055	10.966	10.966	0.000	0.000	0.000	0.000
114	C	114	PRO	0	-0.082	-0.042	24.649	-0.299	-0.299	0.000	0.000	0.000	0.000
115	C	115	ILE	0	-0.068	-0.017	27.471	-0.495	-0.495	0.000	0.000	0.000	0.000
116	C	116	GLN	0	0.000	-0.007	30.383	0.189	0.189	0.000	0.000	0.000	0.000
117	C	117	GLU	-1	-0.938	-0.970	33.089	8.442	8.442	0.000	0.000	0.000	0.000
118	C	118	ILE	0	-0.011	-0.012	35.251	-0.105	-0.105	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.869	0.933	37.389	-7.935	-7.935	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.866	-0.933	42.147	6.733	6.733	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.015	0.003	43.447	0.102	0.102	0.000	0.000	0.000	0.000
122	C	122	ALA	0	-0.014	-0.019	43.401	-0.110	-0.110	0.000	0.000	0.000	0.000
123	C	123	GLU	-1	-0.657	-0.820	42.603	6.784	6.784	0.000	0.000	0.000	0.000
124	C	124	ILE	0	0.006	0.000	41.908	0.008	0.008	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.316	-0.137	44.972	-0.098	-0.098	0.000	0.000	0.000	0.000
126	C	126	THR	0	-0.031	-0.049	46.661	-0.148	-0.148	0.000	0.000	0.000	0.000
127	C	127	LEU	0	0.025	0.020	41.072	0.139	0.139	0.000	0.000	0.000	0.000
128	C	128	ASP	-1	-0.876	-0.944	43.518	7.058	7.058	0.000	0.000	0.000	0.000
129	C	129	ARG	1	0.886	0.943	45.151	-6.469	-6.469	0.000	0.000	0.000	0.000
130	C	130	SER	0	-0.020	-0.007	41.801	0.101	0.101	0.000	0.000	0.000	0.000
131	C	131	LYS	1	0.813	0.901	34.942	-8.753	-8.753	0.000	0.000	0.000	0.000
132	C	132	ARG	1	0.922	0.969	36.860	-8.369	-8.369	0.000	0.000	0.000	0.000
133	C	133	ASN	0	0.040	-0.001	37.808	0.318	0.318	0.000	0.000	0.000	0.000
134	C	134	ILE	0	-0.008	-0.006	34.721	-0.142	-0.142	0.000	0.000	0.000	0.000
135	C	135	ILE	0	-0.012	0.032	36.325	0.234	0.234	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.008	-0.014	35.654	-0.149	-0.149	0.000	0.000	0.000	0.000
137	C	137	TYR	0	-0.009	-0.014	36.652	0.070	0.070	0.000	0.000	0.000	0.000
138	C	138	PHE	0	0.069	-0.004	33.619	0.087	0.087	0.000	0.000	0.000	0.000
139	C	139	GLU	-1	-0.869	-0.916	37.259	7.302	7.302	0.000	0.000	0.000	0.000
140	C	140	GLN	0	-0.096	-0.062	34.121	-0.161	-0.161	0.000	0.000	0.000	0.000
141	C	141	LYS	1	0.920	0.951	30.997	-8.501	-8.501	0.000	0.000	0.000	0.000
142	C	142	ASP	-1	-0.882	-0.898	29.437	10.265	10.265	0.000	0.000	0.000	0.000
143	C	143	SER	0	0.040	-0.008	30.030	-0.384	-0.384	0.000	0.000	0.000	0.000
144	C	144	ASP	-1	-0.861	-0.927	29.002	9.984	9.984	0.000	0.000	0.000	0.000
145	C	145	ASN	0	-0.019	-0.013	29.670	0.271	0.271	0.000	0.000	0.000	0.000
146	C	146	TYR	0	-0.027	-0.030	27.643	-0.183	-0.183	0.000	0.000	0.000	0.000
147	C	147	ARG	1	0.899	0.946	25.141	-10.091	-10.091	0.000	0.000	0.000	0.000
148	C	148	VAL	0	-0.037	-0.008	26.170	0.361	0.361	0.000	0.000	0.000	0.000
149	C	149	PHE	0	-0.013	-0.023	27.886	0.141	0.141	0.000	0.000	0.000	0.000
150	C	150	GLU	-1	-0.867	-0.928	24.085	11.858	11.858	0.000	0.000	0.000	0.000
151	C	151	ARG	1	0.896	0.958	21.970	-11.829	-11.829	0.000	0.000	0.000	0.000
152	C	152	VAL	0	-0.033	-0.025	24.714	0.169	0.169	0.000	0.000	0.000	0.000
153	C	153	ALA	0	0.052	0.039	27.368	-0.017	-0.017	0.000	0.000	0.000	0.000
154	C	154	ASN	0	-0.001	-0.018	22.066	0.006	0.006	0.000	0.000	0.000	0.000
155	C	155	ILE	0	-0.097	-0.051	23.178	0.276	0.276	0.000	0.000	0.000	0.000
156	C	156	LEU	0	-0.007	-0.009	25.080	-0.029	-0.029	0.000	0.000	0.000	0.000
157	C	157	HIS	1	0.881	0.967	24.151	-12.107	-12.107	0.000	0.000	0.000	0.000
158	C	158	ASP	-1	-0.847	-0.898	27.145	11.289	11.289	0.000	0.000	0.000	0.000
159	C	159	ASP	-1	-0.869	-0.927	30.038	9.530	9.530	0.000	0.000	0.000	0.000
160	C	160	CYS	0	-0.184	-0.079	32.463	-0.517	-0.517	0.000	0.000	0.000	0.000
161	C	161	ALA	0	0.051	0.044	32.651	0.296	0.296	0.000	0.000	0.000	0.000
162	C	162	PHE	0	0.043	0.016	31.207	-0.206	-0.206	0.000	0.000	0.000	0.000
163	C	163	LEU	0	0.030	0.014	33.220	0.094	0.094	0.000	0.000	0.000	0.000
164	C	164	SER	0	0.020	-0.017	33.287	-0.043	-0.043	0.000	0.000	0.000	0.000
165	C	165	ALA	0	0.012	-0.001	35.677	-0.092	-0.092	0.000	0.000	0.000	0.000
166	C	166	PHE	0	-0.104	-0.055	37.992	0.181	0.181	0.000	0.000	0.000	0.000
167	C	167	GLY	0	0.043	0.025	40.585	-0.100	-0.100	0.000	0.000	0.000	0.000
168	C	168	ASP	-1	-0.971	-0.967	43.058	6.506	6.506	0.000	0.000	0.000	0.000
169	C	169	VAL	0	-0.053	-0.023	43.302	0.077	0.077	0.000	0.000	0.000	0.000
170	C	178	ASP	-1	-0.867	-0.934	37.497	7.887	7.887	0.000	0.000	0.000	0.000
171	C	179	ASN	0	0.004	-0.016	39.410	-0.006	-0.006	0.000	0.000	0.000	0.000
172	C	180	ILE	0	0.016	0.029	35.121	0.043	0.043	0.000	0.000	0.000	0.000
173	C	181	ILE	0	-0.031	-0.016	38.515	-0.140	-0.140	0.000	0.000	0.000	0.000
174	C	182	TYR	0	0.038	-0.011	38.503	0.230	0.230	0.000	0.000	0.000	0.000
175	C	183	LYS	1	0.944	0.989	40.838	-6.883	-6.883	0.000	0.000	0.000	0.000
176	C	184	PRO	0	-0.013	-0.009	41.803	0.182	0.182	0.000	0.000	0.000	0.000
177	C	185	PRO	0	0.012	0.005	41.759	-0.107	-0.107	0.000	0.000	0.000	0.000
178	C	186	GLY	0	-0.029	-0.022	44.363	-0.120	-0.120	0.000	0.000	0.000	0.000
179	C	187	HIS	0	0.015	0.006	47.720	0.155	0.155	0.000	0.000	0.000	0.000
180	C	188	SER	0	-0.027	-0.027	50.082	-0.085	-0.085	0.000	0.000	0.000	0.000
181	C	189	ALA	0	-0.015	0.004	47.841	-0.095	-0.095	0.000	0.000	0.000	0.000
182	C	190	PRO	0	-0.023	-0.004	48.268	0.082	0.082	0.000	0.000	0.000	0.000
183	C	191	ASP	-1	-0.810	-0.906	44.672	6.774	6.774	0.000	0.000	0.000	0.000
184	C	192	MET	0	-0.123	-0.055	43.235	-0.101	-0.101	0.000	0.000	0.000	0.000
185	C	193	VAL	0	0.091	0.032	42.709	0.150	0.150	0.000	0.000	0.000	0.000
186	C	194	TYR	0	-0.036	-0.026	35.443	-0.109	-0.109	0.000	0.000	0.000	0.000
187	C	195	LEU	0	-0.015	-0.013	40.771	-0.036	-0.036	0.000	0.000	0.000	0.000
188	C	196	GLY	0	-0.013	0.003	38.575	-0.060	-0.060	0.000	0.000	0.000	0.000
189	C	197	ALA	0	0.021	0.005	36.088	-0.007	-0.007	0.000	0.000	0.000	0.000
190	C	198	MET	0	0.010	0.018	34.281	0.211	0.211	0.000	0.000	0.000	0.000
191	C	199	THR	0	0.032	0.024	31.638	0.190	0.190	0.000	0.000	0.000	0.000
192	C	200	ASN	0	0.012	0.019	30.830	0.276	0.276	0.000	0.000	0.000	0.000
193	C	201	PHE	0	0.082	0.047	25.401	-0.075	-0.075	0.000	0.000	0.000	0.000
194	C	202	ASP	-1	-0.832	-0.911	28.142	10.198	10.198	0.000	0.000	0.000	0.000
195	C	203	VAL	0	-0.073	-0.043	30.399	-0.135	-0.135	0.000	0.000	0.000	0.000
196	C	204	THR	0	0.017	-0.017	31.560	-0.225	-0.225	0.000	0.000	0.000	0.000
197	C	205	TYR	0	0.027	0.001	28.207	-0.109	-0.109	0.000	0.000	0.000	0.000
198	C	206	ASN	0	-0.001	-0.020	31.064	-0.004	-0.004	0.000	0.000	0.000	0.000
199	C	207	TRP	0	-0.012	0.013	33.626	-0.122	-0.122	0.000	0.000	0.000	0.000
200	C	208	ILE	0	0.033	0.004	32.750	-0.176	-0.176	0.000	0.000	0.000	0.000
201	C	209	GLN	0	0.066	0.060	31.006	-0.274	-0.274	0.000	0.000	0.000	0.000
202	C	210	ASP	-1	-0.885	-0.913	33.451	7.604	7.604	0.000	0.000	0.000	0.000
203	C	211	LYS	1	0.738	0.853	37.108	-7.877	-7.877	0.000	0.000	0.000	0.000
204	C	212	CYS	0	-0.097	-0.037	33.840	-0.050	-0.050	0.000	0.000	0.000	0.000
205	C	213	VAL	0	0.017	0.006	32.639	-0.041	-0.041	0.000	0.000	0.000	0.000
206	C	214	PRO	0	-0.039	-0.030	35.459	-0.106	-0.106	0.000	0.000	0.000	0.000
207	C	215	LEU	0	-0.013	0.016	37.356	0.169	0.169	0.000	0.000	0.000	0.000
208	C	216	VAL	0	0.050	0.010	38.443	0.064	0.064	0.000	0.000	0.000	0.000
209	C	217	ARG	1	0.865	0.917	39.530	-7.553	-7.553	0.000	0.000	0.000	0.000
210	C	218	GLU	-1	-0.916	-0.953	41.374	6.908	6.908	0.000	0.000	0.000	0.000
211	C	219	ILE	0	-0.024	0.029	39.165	0.145	0.145	0.000	0.000	0.000	0.000
212	C	220	THR	0	-0.039	-0.075	41.509	-0.257	-0.257	0.000	0.000	0.000	0.000
213	C	221	PHE	0	0.021	-0.021	41.086	0.076	0.076	0.000	0.000	0.000	0.000
214	C	222	GLU	-1	-0.872	-0.913	40.697	7.935	7.935	0.000	0.000	0.000	0.000
215	C	223	ASN	0	0.031	0.008	37.442	0.130	0.130	0.000	0.000	0.000	0.000
216	C	224	GLY	0	0.007	-0.024	36.976	0.175	0.175	0.000	0.000	0.000	0.000
217	C	225	GLU	-1	-0.871	-0.931	34.585	8.636	8.636	0.000	0.000	0.000	0.000
218	C	226	GLU	-1	-0.970	-0.952	31.632	10.165	10.165	0.000	0.000	0.000	0.000
219	C	227	LEU	0	0.038	-0.004	31.954	0.189	0.189	0.000	0.000	0.000	0.000
220	C	228	THR	0	-0.122	-0.090	33.399	0.064	0.064	0.000	0.000	0.000	0.000
221	C	229	GLU	-1	-0.976	-1.002	28.737	10.501	10.501	0.000	0.000	0.000	0.000
222	C	230	GLU	-1	-0.931	-0.937	28.179	10.469	10.469	0.000	0.000	0.000	0.000
223	C	231	GLY	0	-0.072	-0.024	28.072	0.336	0.336	0.000	0.000	0.000	0.000
224	C	232	LEU	0	-0.070	-0.035	29.053	0.152	0.152	0.000	0.000	0.000	0.000
225	C	233	PRO	0	-0.022	-0.014	31.712	-0.216	-0.216	0.000	0.000	0.000	0.000
226	C	234	PHE	0	0.053	0.028	34.937	-0.111	-0.111	0.000	0.000	0.000	0.000
227	C	235	LEU	0	-0.002	-0.009	37.912	-0.157	-0.157	0.000	0.000	0.000	0.000
228	C	236	ILE	0	-0.029	-0.018	40.532	0.015	0.015	0.000	0.000	0.000	0.000
229	C	237	LEU	0	0.005	0.022	43.541	-0.144	-0.144	0.000	0.000	0.000	0.000
230	C	238	PHE	0	0.027	-0.001	45.105	0.033	0.033	0.000	0.000	0.000	0.000
231	C	239	HIS	1	0.892	0.916	48.430	-6.521	-6.521	0.000	0.000	0.000	0.000
232	C	240	MET	0	0.009	0.004	51.759	0.041	0.041	0.000	0.000	0.000	0.000
233	C	241	LYS	1	0.864	0.942	52.497	-5.813	-5.813	0.000	0.000	0.000	0.000
234	C	242	GLU	-1	-0.901	-0.967	53.717	5.619	5.619	0.000	0.000	0.000	0.000
235	C	243	ASP	-1	-0.870	-0.917	55.324	5.744	5.744	0.000	0.000	0.000	0.000
236	C	244	THR	0	0.003	-0.014	53.176	0.097	0.097	0.000	0.000	0.000	0.000
237	C	245	GLU	-1	-0.890	-0.929	53.129	5.548	5.548	0.000	0.000	0.000	0.000
238	C	246	SER	0	-0.047	-0.052	52.583	0.138	0.138	0.000	0.000	0.000	0.000
239	C	247	LEU	0	0.006	-0.009	46.763	0.123	0.123	0.000	0.000	0.000	0.000
240	C	248	GLU	-1	-0.877	-0.938	48.469	6.115	6.115	0.000	0.000	0.000	0.000
241	C	249	ILE	0	-0.047	-0.025	49.669	0.067	0.067	0.000	0.000	0.000	0.000
242	C	250	PHE	0	-0.001	-0.001	43.307	0.070	0.070	0.000	0.000	0.000	0.000
243	C	251	GLN	0	-0.003	-0.011	44.631	0.066	0.066	0.000	0.000	0.000	0.000
244	C	252	ASN	0	-0.006	-0.011	44.842	0.171	0.171	0.000	0.000	0.000	0.000
245	C	253	GLU	-1	-0.865	-0.912	46.279	6.465	6.465	0.000	0.000	0.000	0.000
246	C	254	VAL	0	-0.004	-0.018	41.599	0.085	0.085	0.000	0.000	0.000	0.000
247	C	255	ALA	0	-0.022	-0.008	41.424	0.191	0.191	0.000	0.000	0.000	0.000
248	C	256	ARG	1	0.849	0.934	42.329	-6.203	-6.203	0.000	0.000	0.000	0.000
249	C	257	GLN	0	-0.082	-0.065	43.254	0.157	0.157	0.000	0.000	0.000	0.000
250	C	258	LEU	0	0.028	0.013	39.160	0.095	0.095	0.000	0.000	0.000	0.000
251	C	259	ILE	0	0.052	0.054	37.062	0.240	0.240	0.000	0.000	0.000	0.000
252	C	260	SER	0	-0.052	-0.037	34.866	0.121	0.121	0.000	0.000	0.000	0.000
253	C	261	GLU	-1	-0.894	-0.972	33.458	9.190	9.190	0.000	0.000	0.000	0.000
254	C	262	LYS	1	0.818	0.899	32.841	-8.944	-8.944	0.000	0.000	0.000	0.000
255	C	263	GLY	0	-0.031	-0.019	29.921	0.045	0.045	0.000	0.000	0.000	0.000
256	C	264	THR	0	-0.039	-0.016	29.776	0.338	0.338	0.000	0.000	0.000	0.000
257	C	265	ILE	0	-0.033	0.001	31.179	-0.004	-0.004	0.000	0.000	0.000	0.000
258	C	266	ASN	0	0.027	0.034	33.296	0.132	0.132	0.000	0.000	0.000	0.000
259	C	267	PHE	0	-0.016	-0.014	35.691	-0.222	-0.222	0.000	0.000	0.000	0.000
260	C	268	LEU	0	-0.010	0.000	37.556	-0.006	-0.006	0.000	0.000	0.000	0.000
261	C	269	HIS	0	-0.012	0.011	41.342	-0.217	-0.217	0.000	0.000	0.000	0.000
262	C	270	ALA	0	0.057	0.029	44.531	0.106	0.106	0.000	0.000	0.000	0.000
263	C	271	ASP	-1	-0.787	-0.904	46.463	6.071	6.071	0.000	0.000	0.000	0.000
264	C	272	CYS	0	-0.208	-0.031	49.627	0.119	0.119	0.000	0.000	0.000	0.000
265	C	273	ASP	-1	-0.845	-0.924	51.745	5.997	5.997	0.000	0.000	0.000	0.000
266	C	274	LYS	1	0.880	0.935	48.764	-6.168	-6.168	0.000	0.000	0.000	0.000
267	C	275	PHE	0	0.001	0.049	43.474	0.033	0.033	0.000	0.000	0.000	0.000
268	C	276	ARG	1	0.954	0.992	48.599	-5.823	-5.823	0.000	0.000	0.000	0.000
269	C	277	HIS	0	0.049	0.013	46.917	-0.111	-0.111	0.000	0.000	0.000	0.000
270	C	278	PRO	0	0.052	0.005	44.862	0.001	0.001	0.000	0.000	0.000	0.000
271	C	279	LEU	0	0.030	-0.003	46.703	0.010	0.010	0.000	0.000	0.000	0.000
272	C	280	LEU	0	-0.072	-0.022	49.760	-0.108	-0.108	0.000	0.000	0.000	0.000
273	C	281	HIS	0	-0.073	-0.009	43.007	-0.033	-0.033	0.000	0.000	0.000	0.000
274	C	282	ILE	0	0.014	0.009	48.278	0.008	0.008	0.000	0.000	0.000	0.000
275	C	283	GLN	0	-0.059	-0.047	49.963	-0.148	-0.148	0.000	0.000	0.000	0.000
276	C	284	LYS	1	0.920	0.987	52.144	-6.017	-6.017	0.000	0.000	0.000	0.000
277	C	285	THR	0	0.051	0.025	53.747	0.070	0.070	0.000	0.000	0.000	0.000
278	C	286	PRO	0	0.024	-0.030	54.667	0.004	0.004	0.000	0.000	0.000	0.000
279	C	287	ALA	0	-0.006	-0.014	55.675	-0.004	-0.004	0.000	0.000	0.000	0.000
280	C	288	ASP	-1	-0.908	-0.964	55.700	5.522	5.522	0.000	0.000	0.000	0.000
281	C	290	PRO	0	0.035	0.015	52.884	-0.090	-0.090	0.000	0.000	0.000	0.000
282	C	291	VAL	0	-0.032	-0.013	49.200	-0.048	-0.048	0.000	0.000	0.000	0.000
283	C	292	ILE	0	-0.005	0.012	45.897	0.092	0.092	0.000	0.000	0.000	0.000
284	C	293	ALA	0	0.019	-0.006	45.142	-0.097	-0.097	0.000	0.000	0.000	0.000
285	C	294	ILE	0	-0.004	0.007	38.866	0.097	0.097	0.000	0.000	0.000	0.000
286	C	295	ASP	-1	-0.820	-0.905	39.462	7.851	7.851	0.000	0.000	0.000	0.000
287	C	296	SER	0	-0.046	-0.030	35.776	0.239	0.239	0.000	0.000	0.000	0.000
288	C	297	PHE	0	0.022	0.014	34.438	0.274	0.274	0.000	0.000	0.000	0.000
289	C	298	ARG	1	0.879	0.963	35.900	-8.363	-8.363	0.000	0.000	0.000	0.000
290	C	299	HIS	0	-0.044	-0.045	37.742	-0.182	-0.182	0.000	0.000	0.000	0.000
291	C	300	MET	0	0.005	0.012	40.502	0.079	0.079	0.000	0.000	0.000	0.000
292	C	301	TYR	0	-0.067	-0.035	40.654	-0.050	-0.050	0.000	0.000	0.000	0.000
293	C	302	VAL	0	0.003	0.003	44.848	0.021	0.021	0.000	0.000	0.000	0.000
294	C	303	PHE	0	-0.003	-0.014	47.070	0.034	0.034	0.000	0.000	0.000	0.000
295	C	304	GLY	0	-0.019	-0.003	48.577	-0.059	-0.059	0.000	0.000	0.000	0.000
296	C	305	ASP	-1	-0.923	-0.969	52.267	5.693	5.693	0.000	0.000	0.000	0.000
297	C	306	PHE	0	0.055	0.027	50.454	0.029	0.029	0.000	0.000	0.000	0.000
298	C	307	LYS	1	0.949	0.962	53.111	-5.395	-5.395	0.000	0.000	0.000	0.000
299	C	308	ASP	-1	-0.844	-0.928	52.828	5.761	5.761	0.000	0.000	0.000	0.000
300	C	309	VAL	0	-0.094	-0.047	48.630	0.076	0.076	0.000	0.000	0.000	0.000
301	C	310	LEU	0	0.032	0.011	50.508	0.042	0.042	0.000	0.000	0.000	0.000
302	C	311	ILE	0	-0.102	-0.029	52.558	-0.019	-0.019	0.000	0.000	0.000	0.000
303	C	312	PRO	0	0.033	-0.009	49.580	0.103	0.103	0.000	0.000	0.000	0.000
304	C	313	GLY	0	-0.071	-0.027	47.798	0.124	0.124	0.000	0.000	0.000	0.000
305	C	314	LYS	1	0.958	0.988	46.867	-5.979	-5.979	0.000	0.000	0.000	0.000
306	C	315	LEU	0	0.078	0.043	44.259	0.085	0.085	0.000	0.000	0.000	0.000
307	C	316	LYS	1	1.014	0.996	41.667	-6.966	-6.966	0.000	0.000	0.000	0.000
308	C	317	GLN	0	-0.130	-0.083	41.984	0.235	0.235	0.000	0.000	0.000	0.000
309	C	318	PHE	0	-0.008	0.015	43.404	0.070	0.070	0.000	0.000	0.000	0.000
310	C	319	VAL	0	0.069	0.032	38.046	0.063	0.063	0.000	0.000	0.000	0.000
311	C	320	PHE	0	0.015	0.012	36.177	0.210	0.210	0.000	0.000	0.000	0.000
312	C	321	ASP	-1	-0.816	-0.903	39.129	7.265	7.265	0.000	0.000	0.000	0.000
313	C	322	LEU	0	-0.070	-0.027	36.303	-0.019	-0.019	0.000	0.000	0.000	0.000
314	C	323	HIS	0	-0.016	-0.007	34.135	0.146	0.146	0.000	0.000	0.000	0.000
315	C	324	SER	0	-0.061	-0.020	35.333	0.113	0.113	0.000	0.000	0.000	0.000
316	C	325	GLY	0	-0.033	-0.010	37.940	-0.047	-0.047	0.000	0.000	0.000	0.000
317	C	326	LYS	1	0.890	0.961	38.697	-6.936	-6.936	0.000	0.000	0.000	0.000
318	C	327	LEU	0	-0.061	-0.064	42.339	-0.152	-0.152	0.000	0.000	0.000	0.000
319	C	328	HIS	0	0.118	0.071	39.495	-0.119	-0.119	0.000	0.000	0.000	0.000
320	C	329	ARG	1	0.798	0.949	44.903	-6.292	-6.292	0.000	0.000	0.000	0.000
321	C	330	GLU	-1	-0.817	-0.912	47.026	6.066	6.066	0.000	0.000	0.000	0.000
322	C	331	PHE	0	-0.055	-0.047	44.062	0.017	0.017	0.000	0.000	0.000	0.000

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