FMO DATABASE

FMODB ID: 8N5QY

Calculation Name: 4ZP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZP4

Chain ID: A

ChEMBL ID:

UniProt ID: P53762

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

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	261
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2895776.981008
FMO2-HF: Nuclear repulsion	2787493.247313
FMO2-HF: Total energy	-108283.733695
FMO2-MP2: Total energy	-108593.171944

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:98:GLU)

Summations of interaction energy for fragment #1(A:98: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.
-240.414	-232.412	4.487	-5.277	-7.212	0.053

Interaction energy analysis for fragmet #1(A:98:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.853 / q_NPA : -0.939

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	100	ARG	1	0.971	0.973	2.063	-90.718	-85.659	3.695	-4.022	-4.733	0.048
4	A	101	ARG	1	0.989	0.998	2.470	-56.006	-53.391	0.787	-1.196	-2.206	0.005
5	A	102	ARG	1	0.964	0.982	3.991	-40.679	-40.351	0.005	-0.059	-0.273	0.000
6	A	103	ASN	0	0.051	0.016	6.601	-2.860	-2.860	0.000	0.000	0.000	0.000
7	A	104	LYS	1	1.009	1.004	7.291	-28.894	-28.894	0.000	0.000	0.000	0.000
8	A	105	MET	0	-0.013	0.025	8.676	-2.733	-2.733	0.000	0.000	0.000	0.000
9	A	106	THR	0	0.021	0.011	10.578	-2.402	-2.402	0.000	0.000	0.000	0.000
10	A	107	ALA	0	0.026	0.023	11.821	-1.527	-1.527	0.000	0.000	0.000	0.000
11	A	108	TYR	0	0.040	0.014	11.376	-0.648	-0.648	0.000	0.000	0.000	0.000
12	A	109	ILE	0	-0.063	-0.032	14.065	-1.073	-1.073	0.000	0.000	0.000	0.000
13	A	110	THR	0	-0.107	-0.055	15.907	-0.729	-0.729	0.000	0.000	0.000	0.000
14	A	111	GLU	-1	-0.884	-0.941	17.247	16.727	16.727	0.000	0.000	0.000	0.000
15	A	112	LEU	0	-0.014	-0.024	18.621	-0.840	-0.840	0.000	0.000	0.000	0.000
16	A	113	SER	0	-0.021	-0.038	20.563	-0.534	-0.534	0.000	0.000	0.000	0.000
17	A	114	ASP	-1	-0.888	-0.943	21.046	14.129	14.129	0.000	0.000	0.000	0.000
18	A	115	MET	0	-0.039	-0.023	22.892	-0.673	-0.673	0.000	0.000	0.000	0.000
19	A	116	VAL	0	-0.042	0.003	24.376	-0.494	-0.494	0.000	0.000	0.000	0.000
20	A	117	PRO	0	0.128	0.070	26.627	0.036	0.036	0.000	0.000	0.000	0.000
21	A	118	THR	0	0.021	-0.007	29.887	0.016	0.016	0.000	0.000	0.000	0.000
22	A	119	CYS	0	-0.086	-0.032	25.028	0.174	0.174	0.000	0.000	0.000	0.000
23	A	120	SER	0	-0.026	-0.004	26.619	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	121	ALA	0	-0.057	-0.022	27.566	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	122	LEU	0	-0.065	-0.028	27.903	-0.312	-0.312	0.000	0.000	0.000	0.000
26	A	123	ALA	0	-0.003	0.003	29.565	0.191	0.191	0.000	0.000	0.000	0.000
27	A	124	ARG	1	0.952	0.965	26.722	-11.084	-11.084	0.000	0.000	0.000	0.000
28	A	125	LYS	1	0.997	0.984	21.352	-14.578	-14.578	0.000	0.000	0.000	0.000
29	A	126	PRO	0	0.036	0.024	24.142	0.146	0.146	0.000	0.000	0.000	0.000
30	A	127	ASP	-1	-0.725	-0.797	20.528	13.941	13.941	0.000	0.000	0.000	0.000
31	A	128	LYS	1	0.990	0.985	12.300	-20.259	-20.259	0.000	0.000	0.000	0.000
32	A	129	LEU	0	-0.032	-0.019	18.650	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	130	THR	0	-0.046	-0.108	20.867	-0.427	-0.427	0.000	0.000	0.000	0.000
34	A	131	ILE	0	0.037	0.024	20.170	-0.372	-0.372	0.000	0.000	0.000	0.000
35	A	132	LEU	0	-0.013	-0.006	17.144	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	133	ARG	1	0.902	0.942	21.421	-11.593	-11.593	0.000	0.000	0.000	0.000
37	A	134	MET	0	-0.032	0.007	24.773	-0.373	-0.373	0.000	0.000	0.000	0.000
38	A	135	ALA	0	0.068	0.036	23.413	-0.333	-0.333	0.000	0.000	0.000	0.000
39	A	136	VAL	0	-0.041	-0.012	24.040	-0.373	-0.373	0.000	0.000	0.000	0.000
40	A	137	SER	0	-0.020	-0.028	26.500	-0.389	-0.389	0.000	0.000	0.000	0.000
41	A	138	HIS	0	0.035	0.022	28.054	-0.443	-0.443	0.000	0.000	0.000	0.000
42	A	139	MET	0	-0.020	-0.019	24.784	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	140	LYS	1	0.912	0.970	29.677	-9.900	-9.900	0.000	0.000	0.000	0.000
44	A	141	SER	0	-0.030	-0.002	31.719	-0.365	-0.365	0.000	0.000	0.000	0.000
45	A	142	LEU	0	-0.022	0.009	30.280	-0.236	-0.236	0.000	0.000	0.000	0.000
46	A	159	LEU	0	-0.056	-0.040	29.703	0.119	0.119	0.000	0.000	0.000	0.000
47	A	160	THR	0	-0.042	0.004	31.458	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	161	ASP	-1	-0.850	-0.936	35.130	8.215	8.215	0.000	0.000	0.000	0.000
49	A	162	GLN	0	-0.029	-0.031	37.792	-0.219	-0.219	0.000	0.000	0.000	0.000
50	A	163	GLU	-1	-0.793	-0.928	33.444	9.130	9.130	0.000	0.000	0.000	0.000
51	A	164	LEU	0	-0.013	0.026	34.723	0.048	0.048	0.000	0.000	0.000	0.000
52	A	165	LYS	1	0.916	0.946	35.932	-7.239	-7.239	0.000	0.000	0.000	0.000
53	A	166	HIS	0	-0.011	-0.012	38.151	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	167	LEU	0	0.027	0.013	31.928	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	168	ILE	0	-0.067	-0.009	36.330	0.012	0.012	0.000	0.000	0.000	0.000
56	A	169	LEU	0	0.009	0.017	38.563	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	170	GLU	-1	-0.917	-0.955	36.050	8.340	8.340	0.000	0.000	0.000	0.000
58	A	171	ALA	0	-0.077	-0.040	35.435	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	172	ALA	0	-0.104	-0.064	37.303	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	173	ASP	-1	-0.806	-0.907	40.034	6.856	6.856	0.000	0.000	0.000	0.000
61	A	174	GLY	0	-0.016	-0.023	42.145	-0.174	-0.174	0.000	0.000	0.000	0.000
62	A	175	PHE	0	-0.024	-0.009	43.613	0.046	0.046	0.000	0.000	0.000	0.000
63	A	176	LEU	0	-0.028	-0.011	43.452	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	177	PHE	0	0.026	-0.003	46.216	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	178	ILE	0	-0.029	-0.026	47.813	0.085	0.085	0.000	0.000	0.000	0.000
66	A	179	VAL	0	0.026	0.022	51.014	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	180	SER	0	0.032	0.002	53.989	0.026	0.026	0.000	0.000	0.000	0.000
68	A	181	CYS	0	-0.049	-0.028	53.856	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	182	GLU	-1	-0.920	-0.936	56.563	5.037	5.037	0.000	0.000	0.000	0.000
70	A	183	THR	0	-0.021	-0.025	60.160	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	184	GLY	0	0.045	0.014	57.912	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	185	ARG	1	0.886	0.957	58.681	-5.004	-5.004	0.000	0.000	0.000	0.000
73	A	186	VAL	0	0.036	0.011	54.325	0.110	0.110	0.000	0.000	0.000	0.000
74	A	187	VAL	0	-0.075	-0.046	53.002	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	188	TYR	0	0.000	-0.024	47.359	0.054	0.054	0.000	0.000	0.000	0.000
76	A	189	VAL	0	0.016	0.027	50.804	0.029	0.029	0.000	0.000	0.000	0.000
77	A	190	SER	0	-0.009	0.006	46.674	0.024	0.024	0.000	0.000	0.000	0.000
78	A	191	ASP	-1	-0.780	-0.911	47.573	6.613	6.613	0.000	0.000	0.000	0.000
79	A	192	SER	0	0.017	-0.014	45.330	0.015	0.015	0.000	0.000	0.000	0.000
80	A	193	VAL	0	0.017	0.010	47.510	0.041	0.041	0.000	0.000	0.000	0.000
81	A	194	THR	0	-0.031	-0.006	50.530	-0.114	-0.114	0.000	0.000	0.000	0.000
82	A	195	PRO	0	-0.071	-0.022	46.813	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	196	VAL	0	-0.014	0.008	46.219	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	197	LEU	0	-0.039	-0.050	48.794	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	198	ASN	0	-0.056	0.001	52.313	-0.146	-0.146	0.000	0.000	0.000	0.000
86	A	199	GLN	0	0.066	0.006	53.679	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	200	PRO	0	0.036	0.027	54.184	0.098	0.098	0.000	0.000	0.000	0.000
88	A	201	GLN	0	0.063	0.040	52.097	-0.043	-0.043	0.000	0.000	0.000	0.000
89	A	202	SER	0	-0.026	-0.034	54.955	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	203	GLU	-1	-0.954	-0.971	58.093	5.183	5.183	0.000	0.000	0.000	0.000
91	A	204	TRP	0	0.041	0.011	53.304	0.039	0.039	0.000	0.000	0.000	0.000
92	A	205	PHE	0	-0.114	-0.047	55.092	0.028	0.028	0.000	0.000	0.000	0.000
93	A	206	GLY	0	-0.002	0.002	56.893	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	207	SER	0	0.049	0.029	58.830	-0.130	-0.130	0.000	0.000	0.000	0.000
95	A	208	THR	0	-0.038	-0.021	59.504	0.086	0.086	0.000	0.000	0.000	0.000
96	A	209	LEU	0	0.041	0.027	54.163	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	210	TYR	0	-0.003	-0.027	57.959	0.014	0.014	0.000	0.000	0.000	0.000
98	A	211	ASP	-1	-0.861	-0.925	60.886	5.039	5.039	0.000	0.000	0.000	0.000
99	A	212	GLN	0	-0.071	-0.043	57.108	0.020	0.020	0.000	0.000	0.000	0.000
100	A	213	VAL	0	-0.054	-0.014	56.248	0.093	0.093	0.000	0.000	0.000	0.000
101	A	214	HIS	0	0.035	0.019	58.706	-0.097	-0.097	0.000	0.000	0.000	0.000
102	A	215	PRO	0	0.024	0.016	60.689	0.026	0.026	0.000	0.000	0.000	0.000
103	A	216	ASP	-1	-0.843	-0.934	61.670	5.004	5.004	0.000	0.000	0.000	0.000
104	A	217	ASP	-1	-0.884	-0.930	57.235	5.668	5.668	0.000	0.000	0.000	0.000
105	A	218	VAL	0	0.021	0.011	58.632	0.074	0.074	0.000	0.000	0.000	0.000
106	A	219	ASP	-1	-0.804	-0.915	60.515	5.034	5.034	0.000	0.000	0.000	0.000
107	A	220	LYS	1	0.917	0.963	54.003	-5.735	-5.735	0.000	0.000	0.000	0.000
108	A	221	LEU	0	-0.037	-0.016	55.338	0.098	0.098	0.000	0.000	0.000	0.000
109	A	222	ARG	1	0.864	0.929	57.119	-4.946	-4.946	0.000	0.000	0.000	0.000
110	A	223	GLU	-1	-0.957	-0.961	56.985	5.442	5.442	0.000	0.000	0.000	0.000
111	A	224	GLN	0	-0.035	-0.014	51.448	0.153	0.153	0.000	0.000	0.000	0.000
112	A	225	LEU	0	-0.077	-0.031	53.654	0.133	0.133	0.000	0.000	0.000	0.000
113	A	226	SER	0	0.035	0.041	55.887	-0.094	-0.094	0.000	0.000	0.000	0.000
114	A	227	THR	0	-0.021	-0.017	55.443	0.091	0.091	0.000	0.000	0.000	0.000
115	A	228	SER	0	-0.010	-0.009	52.358	0.053	0.053	0.000	0.000	0.000	0.000
116	A	259	SER	0	0.036	0.002	46.384	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	260	ARG	1	0.922	0.971	40.718	-7.480	-7.480	0.000	0.000	0.000	0.000
118	A	261	ARG	1	0.911	0.951	45.329	-6.299	-6.299	0.000	0.000	0.000	0.000
119	A	262	SER	0	-0.037	-0.032	44.579	0.134	0.134	0.000	0.000	0.000	0.000
120	A	263	PHE	0	0.009	0.019	46.820	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	264	ILE	0	0.053	0.032	47.433	0.092	0.092	0.000	0.000	0.000	0.000
122	A	265	CYS	0	-0.111	-0.053	50.235	-0.145	-0.145	0.000	0.000	0.000	0.000
123	A	266	ARG	1	0.877	0.918	52.645	-5.382	-5.382	0.000	0.000	0.000	0.000
124	A	267	MET	0	0.034	0.015	51.688	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	268	ARG	1	0.898	0.957	55.861	-5.177	-5.177	0.000	0.000	0.000	0.000
126	A	269	CYS	0	-0.006	0.000	55.365	0.076	0.076	0.000	0.000	0.000	0.000
127	A	270	GLY	0	0.006	0.030	57.018	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	271	THR	0	-0.014	-0.005	58.656	0.003	0.003	0.000	0.000	0.000	0.000
129	A	301	PRO	0	0.013	-0.019	63.343	0.004	0.004	0.000	0.000	0.000	0.000
130	A	302	HIS	0	-0.005	0.010	59.077	0.013	0.013	0.000	0.000	0.000	0.000
131	A	303	PHE	0	0.021	-0.001	57.457	0.013	0.013	0.000	0.000	0.000	0.000
132	A	304	VAL	0	0.036	0.020	52.084	0.014	0.014	0.000	0.000	0.000	0.000
133	A	305	VAL	0	-0.032	-0.021	49.460	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	306	VAL	0	0.024	0.016	48.491	0.135	0.135	0.000	0.000	0.000	0.000
135	A	307	HIS	0	-0.055	-0.037	44.902	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	308	CYS	0	-0.016	-0.008	45.965	0.055	0.055	0.000	0.000	0.000	0.000
137	A	309	THR	0	-0.027	-0.011	41.973	0.081	0.081	0.000	0.000	0.000	0.000
138	A	310	GLY	0	0.065	0.026	44.231	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	311	TYR	0	-0.082	-0.046	42.502	0.106	0.106	0.000	0.000	0.000	0.000
140	A	312	ILE	0	0.042	0.031	46.008	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	313	LYS	1	0.911	0.972	47.217	-6.331	-6.331	0.000	0.000	0.000	0.000
142	A	314	ALA	0	0.015	0.003	49.014	-0.100	-0.100	0.000	0.000	0.000	0.000
143	A	315	TRP	0	0.052	0.012	51.507	0.122	0.122	0.000	0.000	0.000	0.000
144	A	334	LYS	1	0.998	0.996	58.014	-5.321	-5.321	0.000	0.000	0.000	0.000
145	A	335	PHE	0	-0.039	-0.023	53.297	0.093	0.093	0.000	0.000	0.000	0.000
146	A	336	CYS	0	-0.008	0.021	51.904	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	337	LEU	0	0.002	0.000	48.369	0.084	0.084	0.000	0.000	0.000	0.000
148	A	338	VAL	0	-0.043	-0.009	44.984	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	339	ALA	0	0.026	-0.002	45.803	0.095	0.095	0.000	0.000	0.000	0.000
150	A	340	ILE	0	0.006	0.005	40.822	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	341	GLY	0	0.006	0.023	45.018	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	342	ARG	1	0.920	0.965	41.269	-7.432	-7.432	0.000	0.000	0.000	0.000
153	A	343	LEU	0	0.080	0.059	44.978	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	344	GLN	0	-0.036	-0.021	44.217	0.126	0.126	0.000	0.000	0.000	0.000
155	A	345	VAL	0	0.022	0.020	41.763	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	346	THR	0	-0.001	-0.002	44.458	-0.130	-0.130	0.000	0.000	0.000	0.000
157	A	360	PRO	0	-0.032	-0.031	67.142	0.001	0.001	0.000	0.000	0.000	0.000
158	A	361	THR	0	0.009	0.015	64.568	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	362	GLU	-1	-0.902	-0.954	62.095	5.198	5.198	0.000	0.000	0.000	0.000
160	A	363	PHE	0	-0.019	-0.015	65.392	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	364	ILE	0	0.002	0.006	59.509	0.012	0.012	0.000	0.000	0.000	0.000
162	A	365	SER	0	-0.024	-0.007	63.171	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	366	ARG	1	0.926	0.982	57.850	-5.345	-5.345	0.000	0.000	0.000	0.000
164	A	367	HIS	0	0.043	0.021	62.025	-0.073	-0.073	0.000	0.000	0.000	0.000
165	A	368	ASN	0	0.079	0.055	62.023	0.091	0.091	0.000	0.000	0.000	0.000
166	A	369	ILE	0	0.062	-0.003	60.865	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	370	GLU	-1	-0.891	-0.948	63.629	4.869	4.869	0.000	0.000	0.000	0.000
168	A	371	GLY	0	0.028	0.015	66.548	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	372	ILE	0	-0.057	-0.007	67.929	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	373	PHE	0	-0.023	-0.002	66.871	0.104	0.104	0.000	0.000	0.000	0.000
171	A	374	THR	0	0.003	-0.007	62.967	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	375	PHE	0	-0.038	-0.031	61.254	0.035	0.035	0.000	0.000	0.000	0.000
173	A	376	VAL	0	0.020	0.022	64.692	0.006	0.006	0.000	0.000	0.000	0.000
174	A	377	ASP	-1	-0.719	-0.840	63.498	5.027	5.027	0.000	0.000	0.000	0.000
175	A	378	HIS	0	0.055	0.006	64.606	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	379	ARG	1	0.844	0.917	62.276	-5.178	-5.178	0.000	0.000	0.000	0.000
177	A	380	CYS	0	-0.012	0.024	68.877	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	381	VAL	0	0.023	-0.003	70.751	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	382	ALA	0	-0.057	-0.024	71.257	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	383	THR	0	-0.038	0.003	69.025	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	384	VAL	0	-0.013	-0.009	72.405	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	385	GLY	0	0.020	0.006	74.897	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	386	TYR	0	-0.141	-0.120	74.691	-0.078	-0.078	0.000	0.000	0.000	0.000
184	A	387	GLN	0	0.018	0.010	74.391	0.081	0.081	0.000	0.000	0.000	0.000
185	A	388	PRO	0	0.112	0.039	69.882	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	389	GLN	0	0.072	0.029	71.862	0.058	0.058	0.000	0.000	0.000	0.000
187	A	390	GLU	-1	-0.910	-0.953	73.999	4.097	4.097	0.000	0.000	0.000	0.000
188	A	391	LEU	0	-0.023	-0.008	71.500	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	392	LEU	0	-0.026	-0.022	67.618	0.025	0.025	0.000	0.000	0.000	0.000
190	A	393	GLY	0	-0.018	-0.005	70.269	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	394	LYS	1	0.914	0.981	71.874	-4.246	-4.246	0.000	0.000	0.000	0.000
192	A	395	ASN	0	0.003	-0.016	70.770	0.085	0.085	0.000	0.000	0.000	0.000
193	A	396	ILE	0	0.045	0.020	68.286	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	397	VAL	0	-0.012	-0.026	71.506	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	398	GLU	-1	-0.907	-0.941	73.806	4.220	4.220	0.000	0.000	0.000	0.000
196	A	399	PHE	0	-0.081	-0.053	73.956	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	400	CYS	0	-0.019	0.018	74.121	0.005	0.005	0.000	0.000	0.000	0.000
198	A	401	HIS	0	0.055	0.044	76.175	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	402	PRO	0	0.031	0.004	78.131	0.051	0.051	0.000	0.000	0.000	0.000
200	A	403	GLU	-1	-0.968	-0.989	79.390	4.024	4.024	0.000	0.000	0.000	0.000
201	A	404	ASP	-1	-0.771	-0.900	74.981	4.286	4.286	0.000	0.000	0.000	0.000
202	A	405	GLN	0	-0.088	-0.063	74.331	0.063	0.063	0.000	0.000	0.000	0.000
203	A	406	GLN	0	-0.002	-0.007	71.745	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	407	LEU	0	0.135	0.065	70.115	0.070	0.070	0.000	0.000	0.000	0.000
205	A	408	LEU	0	0.010	0.028	68.741	0.090	0.090	0.000	0.000	0.000	0.000
206	A	409	ARG	1	0.941	0.957	68.530	-4.298	-4.298	0.000	0.000	0.000	0.000
207	A	410	ASP	-1	-0.884	-0.917	68.062	4.690	4.690	0.000	0.000	0.000	0.000
208	A	411	SER	0	-0.064	-0.056	65.457	0.122	0.122	0.000	0.000	0.000	0.000
209	A	412	PHE	0	-0.008	-0.014	64.179	0.093	0.093	0.000	0.000	0.000	0.000
210	A	413	GLN	0	-0.035	-0.009	63.766	0.039	0.039	0.000	0.000	0.000	0.000
211	A	414	GLN	0	-0.044	-0.023	61.871	0.133	0.133	0.000	0.000	0.000	0.000
212	A	415	VAL	0	0.060	0.026	59.663	0.099	0.099	0.000	0.000	0.000	0.000
213	A	416	VAL	0	0.008	0.024	58.284	0.115	0.115	0.000	0.000	0.000	0.000
214	A	417	LYS	1	0.899	0.945	57.852	-5.173	-5.173	0.000	0.000	0.000	0.000
215	A	418	LEU	0	-0.095	-0.035	56.561	0.085	0.085	0.000	0.000	0.000	0.000
216	A	419	LYS	1	1.000	0.997	51.674	-6.126	-6.126	0.000	0.000	0.000	0.000
217	A	420	GLY	0	-0.009	0.004	52.011	0.114	0.114	0.000	0.000	0.000	0.000
218	A	421	GLN	0	-0.045	-0.029	51.526	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	422	VAL	0	-0.025	-0.013	54.484	-0.094	-0.094	0.000	0.000	0.000	0.000
220	A	423	LEU	0	-0.005	0.008	57.262	0.000	0.000	0.000	0.000	0.000	0.000
221	A	424	SER	0	0.012	-0.011	60.699	-0.023	-0.023	0.000	0.000	0.000	0.000
222	A	425	VAL	0	-0.047	-0.012	63.505	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	426	MET	0	-0.026	-0.024	67.156	0.021	0.021	0.000	0.000	0.000	0.000
224	A	427	PHE	0	-0.012	-0.002	69.423	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	428	ARG	1	0.886	0.957	73.435	-4.108	-4.108	0.000	0.000	0.000	0.000
226	A	429	PHE	0	0.017	-0.008	72.234	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	430	ARG	1	0.938	0.993	76.038	-4.145	-4.145	0.000	0.000	0.000	0.000
228	A	431	SER	0	0.072	0.060	78.116	0.011	0.011	0.000	0.000	0.000	0.000
229	A	432	LYS	1	0.902	0.957	79.052	-4.078	-4.078	0.000	0.000	0.000	0.000
230	A	433	THR	0	-0.052	-0.038	80.678	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	434	ARG	1	0.883	0.936	82.538	-3.875	-3.875	0.000	0.000	0.000	0.000
232	A	435	GLU	-1	-0.911	-0.931	82.006	3.913	3.913	0.000	0.000	0.000	0.000
233	A	436	TRP	0	-0.005	-0.021	79.642	0.071	0.071	0.000	0.000	0.000	0.000
234	A	437	LEU	0	0.017	0.000	76.270	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	438	TRP	0	0.011	0.029	74.130	0.057	0.057	0.000	0.000	0.000	0.000
236	A	439	MET	0	-0.004	0.006	69.831	0.037	0.037	0.000	0.000	0.000	0.000
237	A	440	ARG	1	0.963	0.997	63.057	-5.108	-5.108	0.000	0.000	0.000	0.000
238	A	441	THR	0	-0.052	-0.025	65.442	0.019	0.019	0.000	0.000	0.000	0.000
239	A	442	SER	0	-0.025	-0.003	60.657	0.000	0.000	0.000	0.000	0.000	0.000
240	A	443	SER	0	0.000	-0.007	60.072	0.030	0.030	0.000	0.000	0.000	0.000
241	A	444	PHE	0	0.063	0.033	53.659	0.025	0.025	0.000	0.000	0.000	0.000
242	A	445	THR	0	-0.016	0.002	55.524	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	446	PHE	0	-0.026	-0.006	51.233	0.130	0.130	0.000	0.000	0.000	0.000
244	A	447	GLN	0	0.051	0.011	50.495	-0.203	-0.203	0.000	0.000	0.000	0.000
245	A	448	ASN	0	0.001	0.016	48.793	0.252	0.252	0.000	0.000	0.000	0.000
246	A	449	PRO	0	0.004	0.000	45.150	0.064	0.064	0.000	0.000	0.000	0.000
247	A	450	TYR	0	-0.071	-0.027	42.832	0.218	0.218	0.000	0.000	0.000	0.000
248	A	451	SER	0	0.019	-0.017	45.871	0.079	0.079	0.000	0.000	0.000	0.000
249	A	452	ASP	-1	-0.896	-0.960	48.073	6.502	6.502	0.000	0.000	0.000	0.000
250	A	453	GLU	-1	-0.979	-0.974	49.812	5.786	5.786	0.000	0.000	0.000	0.000
251	A	454	ILE	0	-0.041	-0.022	53.035	0.068	0.068	0.000	0.000	0.000	0.000
252	A	455	GLU	-1	-0.916	-0.957	53.760	5.824	5.824	0.000	0.000	0.000	0.000
253	A	456	TYR	0	-0.035	-0.033	55.122	-0.126	-0.126	0.000	0.000	0.000	0.000
254	A	457	ILE	0	-0.010	0.004	57.618	0.099	0.099	0.000	0.000	0.000	0.000
255	A	458	ILE	0	-0.033	-0.005	55.324	-0.078	-0.078	0.000	0.000	0.000	0.000
256	A	459	CYS	0	-0.039	-0.023	59.309	0.043	0.043	0.000	0.000	0.000	0.000
257	A	460	THR	0	-0.014	-0.003	60.226	0.031	0.031	0.000	0.000	0.000	0.000
258	A	461	ASN	0	-0.011	-0.043	62.589	0.012	0.012	0.000	0.000	0.000	0.000
259	A	462	THR	0	0.002	-0.021	64.899	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	463	ASN	0	-0.035	-0.024	67.439	0.017	0.017	0.000	0.000	0.000	0.000
261	A	464	VAL	0	0.003	0.011	70.121	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:GLU)