FMO DATABASE

FMODB ID: G6QQ1

Calculation Name: 5HQP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4979655.660256
FMO2-HF: Nuclear repulsion	4846391.043643
FMO2-HF: Total energy	-133264.616613
FMO2-MP2: Total energy	-133650.722861

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(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.
167.165	173.746	0.48	-2.768	-4.291	0.016

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 : -0.887 / q_NPA : -0.945

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	0.007	-0.001	2.955	-0.782	1.775	0.267	-0.975	-1.849	0.001
4	C	4	SER	0	-0.026	-0.024	4.911	-1.274	-1.127	-0.001	-0.004	-0.141	0.000
5	C	5	LEU	0	-0.019	0.001	7.000	-1.369	-1.369	0.000	0.000	0.000	0.000
6	C	6	ASP	-1	-0.839	-0.925	10.312	21.212	21.212	0.000	0.000	0.000	0.000
7	C	7	THR	0	-0.034	-0.054	13.586	0.069	0.069	0.000	0.000	0.000	0.000
8	C	8	GLU	-1	-0.972	-0.978	15.782	14.263	14.263	0.000	0.000	0.000	0.000
9	C	9	ASN	0	-0.025	-0.017	11.569	0.442	0.442	0.000	0.000	0.000	0.000
10	C	10	ILE	0	-0.064	-0.027	13.472	0.621	0.621	0.000	0.000	0.000	0.000
11	C	11	ASP	-1	-0.787	-0.862	14.598	14.911	14.911	0.000	0.000	0.000	0.000
12	C	12	GLU	-1	-0.873	-0.945	14.525	18.461	18.461	0.000	0.000	0.000	0.000
13	C	13	ILE	0	0.013	0.013	9.433	0.189	0.189	0.000	0.000	0.000	0.000
14	C	14	LEU	0	-0.044	-0.017	12.273	0.669	0.669	0.000	0.000	0.000	0.000
15	C	15	ASN	0	-0.030	-0.032	14.800	-0.690	-0.690	0.000	0.000	0.000	0.000
16	C	16	ASN	0	-0.084	-0.047	15.041	-1.478	-1.478	0.000	0.000	0.000	0.000
17	C	17	ALA	0	0.005	0.025	12.160	0.036	0.036	0.000	0.000	0.000	0.000
18	C	18	ASP	-1	-0.873	-0.947	13.798	14.341	14.341	0.000	0.000	0.000	0.000
19	C	19	VAL	0	-0.064	-0.039	12.986	-0.807	-0.807	0.000	0.000	0.000	0.000
20	C	20	ALA	0	0.038	0.023	11.025	1.466	1.466	0.000	0.000	0.000	0.000
21	C	21	LEU	0	-0.031	0.008	10.826	-1.626	-1.626	0.000	0.000	0.000	0.000
22	C	22	VAL	0	0.019	0.003	10.407	2.700	2.700	0.000	0.000	0.000	0.000
23	C	23	ASN	0	0.006	-0.015	9.502	-4.460	-4.460	0.000	0.000	0.000	0.000
24	C	24	PHE	0	0.027	0.012	11.672	1.254	1.254	0.000	0.000	0.000	0.000
25	C	25	TYR	0	-0.045	-0.055	10.021	-0.147	-0.147	0.000	0.000	0.000	0.000
26	C	26	ALA	0	0.080	0.045	14.359	-0.219	-0.219	0.000	0.000	0.000	0.000
27	C	27	ASP	-1	-0.758	-0.861	12.628	24.624	24.624	0.000	0.000	0.000	0.000
28	C	28	TRP	0	-0.082	-0.043	15.514	-0.395	-0.395	0.000	0.000	0.000	0.000
29	C	29	CYS	0	-0.073	-0.013	18.020	-0.995	-0.995	0.000	0.000	0.000	0.000
30	C	30	ARG	1	0.982	0.975	17.228	-13.668	-13.668	0.000	0.000	0.000	0.000
31	C	31	PHE	0	0.012	-0.025	17.087	0.621	0.621	0.000	0.000	0.000	0.000
32	C	32	SER	0	0.001	-0.013	13.539	0.426	0.426	0.000	0.000	0.000	0.000
33	C	33	GLN	0	-0.037	-0.017	12.596	2.650	2.650	0.000	0.000	0.000	0.000
34	C	34	MET	0	-0.102	-0.057	12.781	0.669	0.669	0.000	0.000	0.000	0.000
35	C	35	LEU	0	-0.031	-0.005	11.816	-0.523	-0.523	0.000	0.000	0.000	0.000
36	C	36	HIS	0	-0.012	-0.008	7.560	3.261	3.261	0.000	0.000	0.000	0.000
37	C	37	PRO	0	0.071	0.037	7.776	2.740	2.740	0.000	0.000	0.000	0.000
38	C	38	ILE	0	-0.056	-0.018	9.284	0.311	0.311	0.000	0.000	0.000	0.000
39	C	39	PHE	0	-0.012	-0.024	6.962	-1.763	-1.763	0.000	0.000	0.000	0.000
40	C	40	GLU	-1	-0.788	-0.883	3.709	53.260	53.855	0.007	-0.231	-0.370	0.001
41	C	41	GLU	-1	-0.897	-0.955	5.962	23.592	23.592	0.000	0.000	0.000	0.000
42	C	42	ALA	0	-0.043	-0.033	8.566	-1.836	-1.836	0.000	0.000	0.000	0.000
43	C	43	SER	0	0.010	0.011	3.098	-2.346	-2.035	0.011	-0.130	-0.191	0.000
44	C	44	ASP	-1	-0.902	-0.949	3.583	43.292	43.937	0.011	-0.225	-0.432	-0.001
45	C	45	VAL	0	-0.071	-0.045	5.637	-2.816	-2.816	0.000	0.000	0.000	0.000
46	C	46	ILE	0	-0.019	-0.001	7.958	-2.107	-2.107	0.000	0.000	0.000	0.000
47	C	47	LYS	1	0.800	0.886	4.052	-32.877	-32.743	-0.001	-0.019	-0.114	0.000
48	C	48	GLU	-1	-0.993	-0.997	6.619	18.880	18.880	0.000	0.000	0.000	0.000
49	C	49	GLU	-1	-0.829	-0.890	9.557	16.180	16.180	0.000	0.000	0.000	0.000
50	C	50	PHE	0	-0.033	-0.002	10.453	-1.381	-1.381	0.000	0.000	0.000	0.000
51	C	51	PRO	0	-0.005	0.005	7.895	-0.558	-0.558	0.000	0.000	0.000	0.000
52	C	52	ASN	0	-0.058	-0.057	9.990	-0.069	-0.069	0.000	0.000	0.000	0.000
53	C	53	GLU	-1	-0.886	-0.929	9.000	20.092	20.092	0.000	0.000	0.000	0.000
54	C	54	ASN	0	0.024	0.007	8.990	2.846	2.846	0.000	0.000	0.000	0.000
55	C	55	GLN	0	-0.009	0.001	11.653	-1.114	-1.114	0.000	0.000	0.000	0.000
56	C	56	VAL	0	0.043	0.008	9.161	-0.922	-0.922	0.000	0.000	0.000	0.000
57	C	57	VAL	0	-0.011	0.007	7.049	2.098	2.098	0.000	0.000	0.000	0.000
58	C	58	PHE	0	0.031	0.015	5.316	-2.537	-2.537	0.000	0.000	0.000	0.000
59	C	59	ALA	0	0.020	0.004	6.198	3.836	3.836	0.000	0.000	0.000	0.000
60	C	60	ARG	1	0.799	0.881	2.748	-70.622	-68.430	0.186	-1.184	-1.194	0.015
61	C	61	VAL	0	0.029	0.013	8.983	-0.017	-0.017	0.000	0.000	0.000	0.000
62	C	62	ASP	-1	-0.776	-0.872	11.887	21.842	21.842	0.000	0.000	0.000	0.000
63	C	63	CYS	0	-0.045	-0.034	13.327	-1.413	-1.413	0.000	0.000	0.000	0.000
64	C	64	ASP	-1	-0.840	-0.905	16.509	15.953	15.953	0.000	0.000	0.000	0.000
65	C	65	GLN	0	-0.072	-0.039	14.742	-1.408	-1.408	0.000	0.000	0.000	0.000
66	C	66	HIS	0	-0.017	-0.007	12.798	-1.270	-1.270	0.000	0.000	0.000	0.000
67	C	67	SER	0	0.055	0.020	17.504	0.036	0.036	0.000	0.000	0.000	0.000
68	C	68	ASP	-1	-0.845	-0.911	19.360	15.296	15.296	0.000	0.000	0.000	0.000
69	C	69	ILE	0	0.011	0.011	15.035	-0.458	-0.458	0.000	0.000	0.000	0.000
70	C	70	ALA	0	0.012	-0.002	18.748	-0.074	-0.074	0.000	0.000	0.000	0.000
71	C	71	GLN	0	-0.051	-0.027	19.819	-0.484	-0.484	0.000	0.000	0.000	0.000
72	C	72	ARG	1	0.789	0.875	19.785	-15.344	-15.344	0.000	0.000	0.000	0.000
73	C	73	TYR	0	0.009	-0.007	17.829	-0.570	-0.570	0.000	0.000	0.000	0.000
74	C	74	ARG	1	0.833	0.903	21.609	-11.921	-11.921	0.000	0.000	0.000	0.000
75	C	75	ILE	0	-0.050	-0.013	18.463	-0.165	-0.165	0.000	0.000	0.000	0.000
76	C	76	SER	0	0.000	0.005	21.647	0.120	0.120	0.000	0.000	0.000	0.000
77	C	77	LYS	1	0.789	0.882	21.706	-13.603	-13.603	0.000	0.000	0.000	0.000
78	C	78	TYR	0	0.025	0.028	17.674	0.563	0.563	0.000	0.000	0.000	0.000
79	C	79	PRO	0	-0.022	-0.010	14.675	-0.805	-0.805	0.000	0.000	0.000	0.000
80	C	80	THR	0	-0.013	-0.022	16.280	-1.006	-1.006	0.000	0.000	0.000	0.000
81	C	81	LEU	0	-0.003	0.022	12.477	0.964	0.964	0.000	0.000	0.000	0.000
82	C	82	LYS	1	0.870	0.938	15.361	-16.269	-16.269	0.000	0.000	0.000	0.000
83	C	83	LEU	0	0.043	0.025	14.324	1.149	1.149	0.000	0.000	0.000	0.000
84	C	84	PHE	0	0.002	0.004	15.215	-1.182	-1.182	0.000	0.000	0.000	0.000
85	C	85	ARG	1	0.849	0.899	15.758	-13.479	-13.479	0.000	0.000	0.000	0.000
86	C	86	ASN	0	0.019	0.014	16.694	-0.049	-0.049	0.000	0.000	0.000	0.000
87	C	87	GLY	0	0.047	0.043	17.507	-0.780	-0.780	0.000	0.000	0.000	0.000
88	C	88	MET	0	-0.082	-0.040	19.128	-0.268	-0.268	0.000	0.000	0.000	0.000
89	C	89	MET	0	0.001	0.023	18.670	0.221	0.221	0.000	0.000	0.000	0.000
90	C	90	MET	0	-0.038	-0.019	19.650	-1.183	-1.183	0.000	0.000	0.000	0.000
91	C	91	LYS	1	0.904	0.940	21.981	-11.822	-11.822	0.000	0.000	0.000	0.000
92	C	92	ARG	1	0.862	0.921	23.308	-11.204	-11.204	0.000	0.000	0.000	0.000
93	C	93	GLU	-1	-0.814	-0.897	20.413	14.829	14.829	0.000	0.000	0.000	0.000
94	C	94	TYR	0	-0.030	-0.027	17.401	-0.754	-0.754	0.000	0.000	0.000	0.000
95	C	95	ARG	1	0.944	0.973	19.345	-11.507	-11.507	0.000	0.000	0.000	0.000
96	C	96	GLY	0	-0.010	-0.004	20.566	-0.653	-0.653	0.000	0.000	0.000	0.000
97	C	97	GLN	0	0.016	0.015	20.305	0.713	0.713	0.000	0.000	0.000	0.000
98	C	98	ARG	1	0.950	0.987	16.469	-16.636	-16.636	0.000	0.000	0.000	0.000
99	C	99	SER	0	-0.019	-0.035	16.407	0.228	0.228	0.000	0.000	0.000	0.000
100	C	100	VAL	0	0.088	0.051	11.593	-0.351	-0.351	0.000	0.000	0.000	0.000
101	C	101	LYS	1	0.899	0.938	13.679	-14.598	-14.598	0.000	0.000	0.000	0.000
102	C	102	ALA	0	-0.036	-0.004	16.128	-0.367	-0.367	0.000	0.000	0.000	0.000
103	C	103	LEU	0	0.015	0.009	11.994	-0.434	-0.434	0.000	0.000	0.000	0.000
104	C	104	ALA	0	0.069	0.035	12.355	-0.085	-0.085	0.000	0.000	0.000	0.000
105	C	105	ASP	-1	-0.819	-0.902	13.465	14.707	14.707	0.000	0.000	0.000	0.000
106	C	106	TYR	0	-0.041	-0.018	15.339	-0.623	-0.623	0.000	0.000	0.000	0.000
107	C	107	ILE	0	0.029	0.012	11.339	-0.552	-0.552	0.000	0.000	0.000	0.000
108	C	108	ARG	1	0.831	0.884	14.168	-17.667	-17.667	0.000	0.000	0.000	0.000
109	C	109	GLN	0	-0.029	-0.008	16.773	-0.412	-0.412	0.000	0.000	0.000	0.000
110	C	110	GLN	0	-0.060	-0.028	17.044	-0.857	-0.857	0.000	0.000	0.000	0.000
111	C	111	LYS	1	0.912	0.971	14.235	-16.198	-16.198	0.000	0.000	0.000	0.000
112	C	112	SER	0	-0.083	-0.024	17.843	-0.489	-0.489	0.000	0.000	0.000	0.000
113	C	113	ASP	-1	-0.728	-0.861	21.263	10.606	10.606	0.000	0.000	0.000	0.000
114	C	114	PRO	0	-0.087	-0.037	24.028	-0.238	-0.238	0.000	0.000	0.000	0.000
115	C	115	ILE	0	-0.048	-0.012	26.701	-0.431	-0.431	0.000	0.000	0.000	0.000
116	C	116	GLN	0	-0.023	-0.015	29.712	0.201	0.201	0.000	0.000	0.000	0.000
117	C	117	GLU	-1	-0.815	-0.879	32.291	8.116	8.116	0.000	0.000	0.000	0.000
118	C	118	ILE	0	-0.041	-0.023	34.376	-0.066	-0.066	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.788	0.864	36.002	-7.830	-7.830	0.000	0.000	0.000	0.000
120	C	120	ASP	-1	-0.871	-0.951	41.064	6.699	6.699	0.000	0.000	0.000	0.000
121	C	121	LEU	0	-0.011	0.002	43.064	0.070	0.070	0.000	0.000	0.000	0.000
122	C	122	ALA	0	0.013	0.007	42.560	-0.135	-0.135	0.000	0.000	0.000	0.000
123	C	123	GLU	-1	-0.871	-0.901	41.723	6.647	6.647	0.000	0.000	0.000	0.000
124	C	124	ILE	0	0.014	-0.016	41.262	0.146	0.146	0.000	0.000	0.000	0.000
125	C	125	THR	0	-0.092	-0.065	44.034	-0.080	-0.080	0.000	0.000	0.000	0.000
126	C	126	THR	0	-0.071	-0.047	45.353	-0.158	-0.158	0.000	0.000	0.000	0.000
127	C	127	LEU	0	0.037	0.038	39.971	0.078	0.078	0.000	0.000	0.000	0.000
128	C	128	ASP	-1	-0.824	-0.889	42.022	7.000	7.000	0.000	0.000	0.000	0.000
129	C	129	ARG	1	0.872	0.942	44.022	-6.478	-6.478	0.000	0.000	0.000	0.000
130	C	130	SER	0	-0.030	-0.024	41.093	0.047	0.047	0.000	0.000	0.000	0.000
131	C	131	LYS	1	0.814	0.898	32.745	-8.840	-8.840	0.000	0.000	0.000	0.000
132	C	132	ARG	1	0.799	0.896	35.155	-8.695	-8.695	0.000	0.000	0.000	0.000
133	C	133	ASN	0	0.023	0.003	36.938	0.379	0.379	0.000	0.000	0.000	0.000
134	C	134	ILE	0	-0.005	-0.012	33.653	-0.138	-0.138	0.000	0.000	0.000	0.000
135	C	135	ILE	0	0.003	0.017	35.604	0.199	0.199	0.000	0.000	0.000	0.000
136	C	136	GLY	0	0.011	-0.003	35.724	-0.131	-0.131	0.000	0.000	0.000	0.000
137	C	137	TYR	0	-0.011	-0.004	36.642	0.091	0.091	0.000	0.000	0.000	0.000
138	C	138	PHE	0	0.031	-0.007	33.602	0.079	0.079	0.000	0.000	0.000	0.000
139	C	139	GLU	-1	-0.818	-0.898	36.992	7.236	7.236	0.000	0.000	0.000	0.000
140	C	140	GLN	0	-0.084	-0.046	34.131	-0.187	-0.187	0.000	0.000	0.000	0.000
141	C	141	LYS	1	0.826	0.904	30.907	-8.231	-8.231	0.000	0.000	0.000	0.000
142	C	142	ASP	-1	-0.854	-0.903	28.798	10.220	10.220	0.000	0.000	0.000	0.000
143	C	143	SER	0	-0.005	-0.022	30.445	-0.183	-0.183	0.000	0.000	0.000	0.000
144	C	144	ASP	-1	-0.827	-0.912	29.392	9.796	9.796	0.000	0.000	0.000	0.000
145	C	145	ASN	0	-0.079	-0.055	29.977	0.230	0.230	0.000	0.000	0.000	0.000
146	C	146	TYR	0	-0.023	-0.022	27.572	-0.092	-0.092	0.000	0.000	0.000	0.000
147	C	147	ARG	1	0.842	0.887	25.178	-10.086	-10.086	0.000	0.000	0.000	0.000
148	C	148	VAL	0	-0.039	-0.001	26.126	0.414	0.414	0.000	0.000	0.000	0.000
149	C	149	PHE	0	0.012	-0.011	27.956	0.176	0.176	0.000	0.000	0.000	0.000
150	C	150	GLU	-1	-0.883	-0.939	22.703	12.139	12.139	0.000	0.000	0.000	0.000
151	C	151	ARG	1	0.920	0.964	21.477	-12.033	-12.033	0.000	0.000	0.000	0.000
152	C	152	VAL	0	-0.054	-0.029	24.676	0.206	0.206	0.000	0.000	0.000	0.000
153	C	153	ALA	0	0.038	0.020	27.114	0.081	0.081	0.000	0.000	0.000	0.000
154	C	154	ASN	0	-0.047	-0.039	20.889	0.663	0.663	0.000	0.000	0.000	0.000
155	C	155	ILE	0	-0.047	-0.023	22.476	0.357	0.357	0.000	0.000	0.000	0.000
156	C	156	LEU	0	-0.022	-0.014	24.830	-0.071	-0.071	0.000	0.000	0.000	0.000
157	C	157	HIS	1	0.885	0.946	22.924	-12.148	-12.148	0.000	0.000	0.000	0.000
158	C	158	ASP	-1	-0.828	-0.878	26.655	11.169	11.169	0.000	0.000	0.000	0.000
159	C	159	ASP	-1	-0.845	-0.893	29.273	9.057	9.057	0.000	0.000	0.000	0.000
160	C	160	CYS	0	-0.093	-0.030	31.915	-0.468	-0.468	0.000	0.000	0.000	0.000
161	C	161	ALA	0	0.011	0.017	32.054	0.301	0.301	0.000	0.000	0.000	0.000
162	C	162	PHE	0	0.051	0.020	30.424	-0.179	-0.179	0.000	0.000	0.000	0.000
163	C	163	LEU	0	-0.010	0.001	32.378	0.077	0.077	0.000	0.000	0.000	0.000
164	C	164	SER	0	0.017	-0.008	32.728	-0.029	-0.029	0.000	0.000	0.000	0.000
165	C	165	ALA	0	0.048	0.024	35.163	-0.069	-0.069	0.000	0.000	0.000	0.000
166	C	166	PHE	0	-0.099	-0.043	37.648	0.177	0.177	0.000	0.000	0.000	0.000
167	C	167	GLY	0	0.035	0.009	40.297	-0.097	-0.097	0.000	0.000	0.000	0.000
168	C	168	ASP	-1	-0.892	-0.926	43.002	6.560	6.560	0.000	0.000	0.000	0.000
169	C	169	VAL	0	-0.080	-0.033	43.617	0.026	0.026	0.000	0.000	0.000	0.000
170	C	178	ASP	-1	-0.749	-0.855	35.870	8.123	8.123	0.000	0.000	0.000	0.000
171	C	179	ASN	0	-0.076	-0.050	38.944	-0.035	-0.035	0.000	0.000	0.000	0.000
172	C	180	ILE	0	0.014	0.019	35.143	0.059	0.059	0.000	0.000	0.000	0.000
173	C	181	ILE	0	-0.028	-0.009	38.564	-0.126	-0.126	0.000	0.000	0.000	0.000
174	C	182	TYR	0	-0.042	-0.046	37.658	0.155	0.155	0.000	0.000	0.000	0.000
175	C	183	LYS	1	0.878	0.906	40.215	-6.822	-6.822	0.000	0.000	0.000	0.000
176	C	184	PRO	0	0.025	0.008	41.242	0.163	0.163	0.000	0.000	0.000	0.000
177	C	185	PRO	0	0.047	0.033	41.087	-0.090	-0.090	0.000	0.000	0.000	0.000
178	C	186	GLY	0	-0.078	-0.057	43.616	-0.129	-0.129	0.000	0.000	0.000	0.000
179	C	187	HIS	0	0.054	0.041	47.008	0.148	0.148	0.000	0.000	0.000	0.000
180	C	188	SER	0	-0.037	-0.025	49.597	-0.093	-0.093	0.000	0.000	0.000	0.000
181	C	189	ALA	0	0.014	0.018	47.383	-0.087	-0.087	0.000	0.000	0.000	0.000
182	C	190	PRO	0	-0.026	-0.006	47.584	0.084	0.084	0.000	0.000	0.000	0.000
183	C	191	ASP	-1	-0.808	-0.909	44.683	6.835	6.835	0.000	0.000	0.000	0.000
184	C	192	MET	0	-0.111	-0.053	42.648	-0.075	-0.075	0.000	0.000	0.000	0.000
185	C	193	VAL	0	0.083	0.032	42.427	0.162	0.162	0.000	0.000	0.000	0.000
186	C	194	TYR	0	-0.027	-0.017	35.690	-0.089	-0.089	0.000	0.000	0.000	0.000
187	C	195	LEU	0	-0.027	-0.020	40.972	-0.075	-0.075	0.000	0.000	0.000	0.000
188	C	196	GLY	0	0.007	0.009	39.007	-0.078	-0.078	0.000	0.000	0.000	0.000
189	C	197	ALA	0	-0.002	-0.015	36.745	0.010	0.010	0.000	0.000	0.000	0.000
190	C	198	MET	0	0.013	0.019	34.438	0.245	0.245	0.000	0.000	0.000	0.000
191	C	199	THR	0	0.044	0.030	32.388	0.208	0.208	0.000	0.000	0.000	0.000
192	C	200	ASN	0	-0.058	-0.031	31.414	0.166	0.166	0.000	0.000	0.000	0.000
193	C	201	PHE	0	0.066	0.026	25.598	-0.100	-0.100	0.000	0.000	0.000	0.000
194	C	202	ASP	-1	-0.804	-0.890	28.556	10.231	10.231	0.000	0.000	0.000	0.000
195	C	203	VAL	0	-0.011	-0.016	30.756	-0.090	-0.090	0.000	0.000	0.000	0.000
196	C	204	THR	0	0.019	0.021	32.088	-0.281	-0.281	0.000	0.000	0.000	0.000
197	C	205	TYR	0	0.035	0.017	27.662	-0.116	-0.116	0.000	0.000	0.000	0.000
198	C	206	ASN	0	-0.053	-0.046	31.078	-0.120	-0.120	0.000	0.000	0.000	0.000
199	C	207	TRP	0	-0.008	0.002	33.659	-0.112	-0.112	0.000	0.000	0.000	0.000
200	C	208	ILE	0	0.058	0.024	32.740	-0.212	-0.212	0.000	0.000	0.000	0.000
201	C	209	GLN	0	0.035	0.018	30.385	-0.231	-0.231	0.000	0.000	0.000	0.000
202	C	210	ASP	-1	-0.890	-0.928	33.246	7.717	7.717	0.000	0.000	0.000	0.000
203	C	211	LYS	1	0.778	0.888	36.962	-7.861	-7.861	0.000	0.000	0.000	0.000
204	C	212	CYS	0	-0.060	-0.011	33.028	-0.079	-0.079	0.000	0.000	0.000	0.000
205	C	213	VAL	0	0.050	0.016	31.791	-0.026	-0.026	0.000	0.000	0.000	0.000
206	C	214	PRO	0	0.000	0.001	34.968	-0.020	-0.020	0.000	0.000	0.000	0.000
207	C	215	LEU	0	-0.010	0.007	37.082	0.189	0.189	0.000	0.000	0.000	0.000
208	C	216	VAL	0	0.061	0.036	38.344	0.085	0.085	0.000	0.000	0.000	0.000
209	C	217	ARG	1	0.843	0.909	39.026	-7.633	-7.633	0.000	0.000	0.000	0.000
210	C	218	GLU	-1	-0.886	-0.945	40.679	6.903	6.903	0.000	0.000	0.000	0.000
211	C	219	ILE	0	-0.011	0.024	38.049	0.132	0.132	0.000	0.000	0.000	0.000
212	C	220	THR	0	-0.067	-0.075	40.812	-0.308	-0.308	0.000	0.000	0.000	0.000
213	C	221	PHE	0	-0.045	-0.029	39.846	0.118	0.118	0.000	0.000	0.000	0.000
214	C	222	GLU	-1	-0.798	-0.870	40.067	7.785	7.785	0.000	0.000	0.000	0.000
215	C	223	ASN	0	-0.029	-0.019	37.006	0.293	0.293	0.000	0.000	0.000	0.000
216	C	224	GLY	0	0.040	0.006	35.900	0.238	0.238	0.000	0.000	0.000	0.000
217	C	225	GLU	-1	-0.899	-0.944	33.709	8.855	8.855	0.000	0.000	0.000	0.000
218	C	226	GLU	-1	-0.932	-0.954	30.198	10.517	10.517	0.000	0.000	0.000	0.000
219	C	227	LEU	0	0.013	-0.005	31.110	0.266	0.266	0.000	0.000	0.000	0.000
220	C	228	THR	0	-0.068	-0.048	32.597	0.119	0.119	0.000	0.000	0.000	0.000
221	C	229	GLU	-1	-0.877	-0.917	26.592	11.982	11.982	0.000	0.000	0.000	0.000
222	C	230	GLU	-1	-0.882	-0.931	26.996	10.808	10.808	0.000	0.000	0.000	0.000
223	C	231	GLY	0	0.001	0.000	27.391	0.322	0.322	0.000	0.000	0.000	0.000
224	C	232	LEU	0	-0.065	-0.013	28.432	0.143	0.143	0.000	0.000	0.000	0.000
225	C	233	PRO	0	-0.004	-0.003	30.970	-0.256	-0.256	0.000	0.000	0.000	0.000
226	C	234	PHE	0	0.038	0.018	34.083	-0.070	-0.070	0.000	0.000	0.000	0.000
227	C	235	LEU	0	-0.029	-0.016	37.173	-0.154	-0.154	0.000	0.000	0.000	0.000
228	C	236	ILE	0	-0.008	0.000	39.892	-0.005	-0.005	0.000	0.000	0.000	0.000
229	C	237	LEU	0	0.003	0.012	42.940	-0.146	-0.146	0.000	0.000	0.000	0.000
230	C	238	PHE	0	0.033	0.008	44.199	0.005	0.005	0.000	0.000	0.000	0.000
231	C	239	HIS	1	0.828	0.898	48.321	-6.526	-6.526	0.000	0.000	0.000	0.000
232	C	240	MET	0	0.008	0.014	51.130	0.050	0.050	0.000	0.000	0.000	0.000
233	C	241	LYS	1	0.807	0.894	51.964	-5.829	-5.829	0.000	0.000	0.000	0.000
234	C	242	GLU	-1	-0.867	-0.937	53.221	5.650	5.650	0.000	0.000	0.000	0.000
235	C	243	ASP	-1	-0.818	-0.874	54.175	5.925	5.925	0.000	0.000	0.000	0.000
236	C	244	THR	0	-0.003	-0.017	52.696	0.089	0.089	0.000	0.000	0.000	0.000
237	C	245	GLU	-1	-0.908	-0.949	52.444	5.679	5.679	0.000	0.000	0.000	0.000
238	C	246	SER	0	-0.022	-0.056	52.260	0.130	0.130	0.000	0.000	0.000	0.000
239	C	247	LEU	0	0.019	0.006	46.024	0.130	0.130	0.000	0.000	0.000	0.000
240	C	248	GLU	-1	-0.892	-0.932	48.134	6.123	6.123	0.000	0.000	0.000	0.000
241	C	249	ILE	0	0.002	0.008	49.557	0.081	0.081	0.000	0.000	0.000	0.000
242	C	250	PHE	0	-0.007	-0.007	42.791	0.066	0.066	0.000	0.000	0.000	0.000
243	C	251	GLN	0	-0.011	-0.023	44.065	0.253	0.253	0.000	0.000	0.000	0.000
244	C	252	ASN	0	-0.035	-0.029	44.825	0.115	0.115	0.000	0.000	0.000	0.000
245	C	253	GLU	-1	-0.795	-0.877	46.517	6.570	6.570	0.000	0.000	0.000	0.000
246	C	254	VAL	0	0.012	-0.003	41.374	0.081	0.081	0.000	0.000	0.000	0.000
247	C	255	ALA	0	-0.008	-0.004	41.865	0.170	0.170	0.000	0.000	0.000	0.000
248	C	256	ARG	1	0.797	0.891	42.843	-6.297	-6.297	0.000	0.000	0.000	0.000
249	C	257	GLN	0	-0.054	-0.038	43.505	0.126	0.126	0.000	0.000	0.000	0.000
250	C	258	LEU	0	-0.022	-0.014	39.116	0.088	0.088	0.000	0.000	0.000	0.000
251	C	259	ILE	0	0.021	0.028	37.598	0.227	0.227	0.000	0.000	0.000	0.000
252	C	260	SER	0	-0.049	-0.053	35.020	0.100	0.100	0.000	0.000	0.000	0.000
253	C	261	GLU	-1	-0.821	-0.885	33.489	9.391	9.391	0.000	0.000	0.000	0.000
254	C	262	LYS	1	0.803	0.905	33.183	-8.806	-8.806	0.000	0.000	0.000	0.000
255	C	263	GLY	0	-0.008	0.000	29.814	0.085	0.085	0.000	0.000	0.000	0.000
256	C	264	THR	0	-0.060	-0.043	28.953	0.523	0.523	0.000	0.000	0.000	0.000
257	C	265	ILE	0	-0.034	-0.011	30.685	-0.021	-0.021	0.000	0.000	0.000	0.000
258	C	266	ASN	0	-0.020	-0.009	33.046	-0.149	-0.149	0.000	0.000	0.000	0.000
259	C	267	PHE	0	-0.017	-0.005	35.319	-0.287	-0.287	0.000	0.000	0.000	0.000
260	C	268	LEU	0	-0.001	-0.006	36.819	-0.011	-0.011	0.000	0.000	0.000	0.000
261	C	269	HIS	0	-0.022	-0.005	40.919	-0.234	-0.234	0.000	0.000	0.000	0.000
262	C	270	ALA	0	0.068	0.034	43.979	0.112	0.112	0.000	0.000	0.000	0.000
263	C	271	ASP	-1	-0.719	-0.847	45.901	6.130	6.130	0.000	0.000	0.000	0.000
264	C	272	CYS	0	-0.160	-0.027	49.174	0.084	0.084	0.000	0.000	0.000	0.000
265	C	273	ASP	-1	-0.796	-0.884	50.936	6.014	6.014	0.000	0.000	0.000	0.000
266	C	274	LYS	1	0.819	0.894	48.199	-6.277	-6.277	0.000	0.000	0.000	0.000
267	C	275	PHE	0	0.006	0.008	41.998	0.017	0.017	0.000	0.000	0.000	0.000
268	C	276	ARG	1	0.882	0.927	47.668	-5.928	-5.928	0.000	0.000	0.000	0.000
269	C	277	HIS	0	0.025	0.009	45.608	-0.138	-0.138	0.000	0.000	0.000	0.000
270	C	278	PRO	0	0.029	0.001	43.844	0.000	0.000	0.000	0.000	0.000	0.000
271	C	279	LEU	0	-0.002	0.005	45.837	0.009	0.009	0.000	0.000	0.000	0.000
272	C	280	LEU	0	-0.011	-0.010	49.052	-0.080	-0.080	0.000	0.000	0.000	0.000
273	C	281	HIS	0	-0.054	0.001	41.554	-0.013	-0.013	0.000	0.000	0.000	0.000
274	C	282	ILE	0	-0.004	-0.007	47.024	0.036	0.036	0.000	0.000	0.000	0.000
275	C	283	GLN	0	-0.066	-0.037	48.922	-0.158	-0.158	0.000	0.000	0.000	0.000
276	C	284	LYS	1	0.838	0.915	51.575	-6.034	-6.034	0.000	0.000	0.000	0.000
277	C	285	THR	0	0.034	0.022	52.980	0.063	0.063	0.000	0.000	0.000	0.000
278	C	286	PRO	0	0.026	-0.026	53.830	0.026	0.026	0.000	0.000	0.000	0.000
279	C	287	ALA	0	-0.027	-0.021	54.834	-0.011	-0.011	0.000	0.000	0.000	0.000
280	C	288	ASP	-1	-0.811	-0.892	54.684	5.690	5.690	0.000	0.000	0.000	0.000
281	C	290	PRO	0	0.038	0.015	52.371	-0.098	-0.098	0.000	0.000	0.000	0.000
282	C	291	VAL	0	-0.021	-0.021	48.806	-0.059	-0.059	0.000	0.000	0.000	0.000
283	C	292	ILE	0	-0.005	0.011	45.313	0.101	0.101	0.000	0.000	0.000	0.000
284	C	293	ALA	0	-0.009	-0.015	44.822	-0.107	-0.107	0.000	0.000	0.000	0.000
285	C	294	ILE	0	0.005	0.022	38.615	0.096	0.096	0.000	0.000	0.000	0.000
286	C	295	ASP	-1	-0.821	-0.922	38.822	8.178	8.178	0.000	0.000	0.000	0.000
287	C	296	SER	0	-0.055	-0.046	35.044	0.204	0.204	0.000	0.000	0.000	0.000
288	C	297	PHE	0	0.015	0.013	32.075	0.259	0.259	0.000	0.000	0.000	0.000
289	C	298	ARG	1	0.849	0.924	34.870	-8.490	-8.490	0.000	0.000	0.000	0.000
290	C	299	HIS	0	-0.017	-0.009	36.898	-0.162	-0.162	0.000	0.000	0.000	0.000
291	C	300	MET	0	0.011	0.025	39.566	0.082	0.082	0.000	0.000	0.000	0.000
292	C	301	TYR	0	-0.019	-0.018	39.250	-0.031	-0.031	0.000	0.000	0.000	0.000
293	C	302	VAL	0	0.005	-0.002	44.318	0.037	0.037	0.000	0.000	0.000	0.000
294	C	303	PHE	0	-0.038	-0.013	46.546	0.033	0.033	0.000	0.000	0.000	0.000
295	C	304	GLY	0	0.008	-0.002	47.709	-0.053	-0.053	0.000	0.000	0.000	0.000
296	C	305	ASP	-1	-0.849	-0.907	51.479	5.635	5.635	0.000	0.000	0.000	0.000
297	C	306	PHE	0	0.072	0.032	50.437	0.051	0.051	0.000	0.000	0.000	0.000
298	C	307	LYS	1	0.877	0.905	52.805	-5.467	-5.467	0.000	0.000	0.000	0.000
299	C	308	ASP	-1	-0.809	-0.885	52.689	6.048	6.048	0.000	0.000	0.000	0.000
300	C	309	VAL	0	-0.003	-0.004	48.074	0.078	0.078	0.000	0.000	0.000	0.000
301	C	310	LEU	0	-0.004	0.002	49.993	0.075	0.075	0.000	0.000	0.000	0.000
302	C	311	ILE	0	-0.037	-0.002	51.357	-0.061	-0.061	0.000	0.000	0.000	0.000
303	C	312	PRO	0	0.031	-0.007	49.402	0.120	0.120	0.000	0.000	0.000	0.000
304	C	313	GLY	0	-0.008	0.010	46.729	0.118	0.118	0.000	0.000	0.000	0.000
305	C	314	LYS	1	0.781	0.866	46.265	-6.009	-6.009	0.000	0.000	0.000	0.000
306	C	315	LEU	0	0.034	0.019	43.737	0.095	0.095	0.000	0.000	0.000	0.000
307	C	316	LYS	1	0.930	0.953	41.451	-7.353	-7.353	0.000	0.000	0.000	0.000
308	C	317	GLN	0	-0.091	-0.045	41.513	0.223	0.223	0.000	0.000	0.000	0.000
309	C	318	PHE	0	0.009	0.005	42.278	0.133	0.133	0.000	0.000	0.000	0.000
310	C	319	VAL	0	0.070	0.033	37.217	0.072	0.072	0.000	0.000	0.000	0.000
311	C	320	PHE	0	0.007	0.013	36.285	0.202	0.202	0.000	0.000	0.000	0.000
312	C	321	ASP	-1	-0.823	-0.932	38.216	7.532	7.532	0.000	0.000	0.000	0.000
313	C	322	LEU	0	-0.034	-0.002	35.712	0.007	0.007	0.000	0.000	0.000	0.000
314	C	323	HIS	0	-0.026	-0.025	33.496	0.191	0.191	0.000	0.000	0.000	0.000
315	C	324	SER	0	-0.058	-0.025	34.400	0.143	0.143	0.000	0.000	0.000	0.000
316	C	325	GLY	0	-0.008	0.001	36.836	-0.070	-0.070	0.000	0.000	0.000	0.000
317	C	326	LYS	1	0.845	0.939	37.637	-7.299	-7.299	0.000	0.000	0.000	0.000
318	C	327	LEU	0	-0.042	-0.042	41.215	-0.187	-0.187	0.000	0.000	0.000	0.000
319	C	328	HIS	0	0.088	0.068	39.257	-0.011	-0.011	0.000	0.000	0.000	0.000
320	C	329	ARG	1	0.758	0.888	44.365	-6.401	-6.401	0.000	0.000	0.000	0.000
321	C	330	GLU	-1	-0.802	-0.905	46.342	6.323	6.323	0.000	0.000	0.000	0.000
322	C	331	PHE	0	-0.010	0.014	43.415	-0.039	-0.039	0.000	0.000	0.000	0.000

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