FMO DATABASE

FMODB ID: R94J8

Calculation Name: 3W0W-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W0W

Chain ID: E

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2023-06-26

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2892600.416429
FMO2-HF: Nuclear repulsion	2796037.751626
FMO2-HF: Total energy	-96562.664803
FMO2-MP2: Total energy	-96844.101686

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(E:1:GLU)

Summations of interaction energy for fragment #1(E: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.
-2.607	1.674	2.99	-3.031	-4.241	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.974 / q_NPA : -1.002

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	E	3	GLN	0	0.046	0.021	2.397	-17.084	-12.917	2.991	-3.028	-4.131	-0.006
4	E	4	VAL	0	-0.039	0.008	5.134	2.848	2.962	-0.001	-0.003	-0.110	0.000
5	E	5	THR	0	-0.003	-0.002	6.926	2.792	2.792	0.000	0.000	0.000	0.000
6	E	6	GLN	0	-0.013	-0.011	8.832	-1.893	-1.893	0.000	0.000	0.000	0.000
7	E	7	ASN	0	-0.012	0.018	12.147	0.763	0.763	0.000	0.000	0.000	0.000
8	E	8	PRO	0	0.038	0.017	14.709	-0.790	-0.790	0.000	0.000	0.000	0.000
9	E	9	ARG	1	0.994	1.009	12.525	-19.598	-19.598	0.000	0.000	0.000	0.000
10	E	10	TYR	0	-0.017	-0.021	15.354	-0.643	-0.643	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.021	-0.011	19.171	0.082	0.082	0.000	0.000	0.000	0.000
12	E	12	ILE	0	0.037	0.046	22.288	-0.231	-0.231	0.000	0.000	0.000	0.000
13	E	13	THR	0	-0.028	-0.015	26.043	0.048	0.048	0.000	0.000	0.000	0.000
14	E	14	VAL	0	0.046	0.028	28.359	-0.079	-0.079	0.000	0.000	0.000	0.000
15	E	15	THR	0	0.008	-0.018	31.548	0.269	0.269	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.017	0.004	32.851	-0.189	-0.189	0.000	0.000	0.000	0.000
17	E	17	LYS	1	0.946	0.982	28.832	-10.702	-10.702	0.000	0.000	0.000	0.000
18	E	18	LYS	1	0.874	0.945	27.699	-10.467	-10.467	0.000	0.000	0.000	0.000
19	E	19	LEU	0	-0.012	0.002	23.034	0.212	0.212	0.000	0.000	0.000	0.000
20	E	20	THR	0	-0.048	-0.039	21.295	-0.063	-0.063	0.000	0.000	0.000	0.000
21	E	21	VAL	0	0.028	0.037	16.612	0.239	0.239	0.000	0.000	0.000	0.000
22	E	22	THR	0	-0.046	-0.023	15.354	0.365	0.365	0.000	0.000	0.000	0.000
23	E	23	CYS	0	-0.006	-0.007	12.619	0.272	0.272	0.000	0.000	0.000	0.000
24	E	24	SER	0	0.004	0.013	10.532	-0.229	-0.229	0.000	0.000	0.000	0.000
25	E	25	GLN	0	0.093	0.041	8.630	2.911	2.911	0.000	0.000	0.000	0.000
26	E	26	ASN	0	-0.036	-0.016	5.351	-3.111	-3.111	0.000	0.000	0.000	0.000
27	E	27	MET	0	0.051	0.037	7.328	0.544	0.544	0.000	0.000	0.000	0.000
28	E	28	ASN	0	-0.037	-0.024	10.064	-2.340	-2.340	0.000	0.000	0.000	0.000
29	E	29	HIS	0	0.035	0.010	10.279	-2.015	-2.015	0.000	0.000	0.000	0.000
30	E	30	GLU	-1	-0.881	-0.943	14.604	14.631	14.631	0.000	0.000	0.000	0.000
31	E	31	TYR	0	-0.009	0.021	17.167	-0.680	-0.680	0.000	0.000	0.000	0.000
32	E	32	MET	0	-0.055	-0.018	12.973	1.424	1.424	0.000	0.000	0.000	0.000
33	E	33	SER	0	-0.017	0.000	16.151	-0.884	-0.884	0.000	0.000	0.000	0.000
34	E	34	TRP	0	0.011	0.001	15.410	1.112	1.112	0.000	0.000	0.000	0.000
35	E	35	TYR	0	0.007	-0.018	16.520	-1.260	-1.260	0.000	0.000	0.000	0.000
36	E	36	ARG	1	0.804	0.905	19.049	-10.854	-10.854	0.000	0.000	0.000	0.000
37	E	37	GLN	0	0.024	0.004	18.865	0.240	0.240	0.000	0.000	0.000	0.000
38	E	38	ASP	-1	-0.775	-0.843	21.723	11.490	11.490	0.000	0.000	0.000	0.000
39	E	39	PRO	0	0.043	0.022	25.002	-0.076	-0.076	0.000	0.000	0.000	0.000
40	E	40	GLY	0	-0.007	-0.010	26.874	-0.251	-0.251	0.000	0.000	0.000	0.000
41	E	41	LEU	0	-0.038	-0.031	27.626	-0.208	-0.208	0.000	0.000	0.000	0.000
42	E	42	GLY	0	0.002	0.024	24.335	0.022	0.022	0.000	0.000	0.000	0.000
43	E	43	LEU	0	-0.036	-0.020	17.341	0.076	0.076	0.000	0.000	0.000	0.000
44	E	44	ARG	1	0.947	0.969	21.771	-10.942	-10.942	0.000	0.000	0.000	0.000
45	E	45	GLN	0	0.100	0.044	20.781	1.085	1.085	0.000	0.000	0.000	0.000
46	E	46	ILE	0	-0.026	-0.007	21.362	-0.573	-0.573	0.000	0.000	0.000	0.000
47	E	47	TYR	0	-0.020	-0.022	22.444	-0.775	-0.775	0.000	0.000	0.000	0.000
48	E	48	TYR	0	-0.020	-0.011	20.873	0.741	0.741	0.000	0.000	0.000	0.000
49	E	49	SER	0	-0.004	-0.002	20.183	-0.336	-0.336	0.000	0.000	0.000	0.000
50	E	50	MET	0	0.020	-0.002	20.176	0.765	0.765	0.000	0.000	0.000	0.000
51	E	51	ASN	0	0.011	0.012	21.158	0.635	0.635	0.000	0.000	0.000	0.000
52	E	52	VAL	0	-0.029	-0.042	20.528	0.050	0.050	0.000	0.000	0.000	0.000
53	E	53	GLU	-1	-0.944	-0.982	22.609	11.579	11.579	0.000	0.000	0.000	0.000
54	E	54	VAL	0	-0.022	0.015	24.501	-0.572	-0.572	0.000	0.000	0.000	0.000
55	E	55	THR	0	-0.070	-0.031	24.117	0.871	0.871	0.000	0.000	0.000	0.000
56	E	56	ASP	-1	-0.848	-0.914	25.225	10.482	10.482	0.000	0.000	0.000	0.000
57	E	57	LYS	1	0.904	0.943	25.595	-9.202	-9.202	0.000	0.000	0.000	0.000
58	E	58	GLY	0	-0.022	-0.015	25.312	-0.005	-0.005	0.000	0.000	0.000	0.000
59	E	59	ASP	-1	-0.883	-0.945	26.161	10.232	10.232	0.000	0.000	0.000	0.000
60	E	60	VAL	0	-0.091	-0.045	25.505	-0.361	-0.361	0.000	0.000	0.000	0.000
61	E	61	PRO	0	0.030	0.013	27.167	0.278	0.278	0.000	0.000	0.000	0.000
62	E	62	GLU	-1	-0.957	-0.988	28.385	8.995	8.995	0.000	0.000	0.000	0.000
63	E	63	GLY	0	0.007	0.008	29.950	0.104	0.104	0.000	0.000	0.000	0.000
64	E	64	TYR	0	0.002	-0.033	24.504	0.181	0.181	0.000	0.000	0.000	0.000
65	E	65	LYS	1	0.893	0.931	26.203	-10.657	-10.657	0.000	0.000	0.000	0.000
66	E	66	VAL	0	0.029	0.046	21.981	0.418	0.418	0.000	0.000	0.000	0.000
67	E	67	SER	0	-0.035	-0.027	22.517	-0.433	-0.433	0.000	0.000	0.000	0.000
68	E	68	ARG	1	0.824	0.894	16.548	-16.405	-16.405	0.000	0.000	0.000	0.000
69	E	69	LYS	1	0.994	1.003	21.857	-13.938	-13.938	0.000	0.000	0.000	0.000
70	E	70	GLU	-1	-0.834	-0.910	18.024	16.782	16.782	0.000	0.000	0.000	0.000
71	E	71	LYS	1	0.902	0.973	16.138	-18.221	-18.221	0.000	0.000	0.000	0.000
72	E	72	ARG	1	0.949	0.996	11.840	-20.418	-20.418	0.000	0.000	0.000	0.000
73	E	73	ASN	0	-0.068	-0.064	13.352	2.591	2.591	0.000	0.000	0.000	0.000
74	E	74	PHE	0	0.037	0.010	15.907	-1.095	-1.095	0.000	0.000	0.000	0.000
75	E	75	PRO	0	-0.037	0.000	17.546	0.320	0.320	0.000	0.000	0.000	0.000
76	E	76	LEU	0	0.015	0.017	19.377	-0.761	-0.761	0.000	0.000	0.000	0.000
77	E	77	ILE	0	-0.032	-0.032	21.146	-0.041	-0.041	0.000	0.000	0.000	0.000
78	E	78	LEU	0	0.011	-0.001	23.716	-0.301	-0.301	0.000	0.000	0.000	0.000
79	E	79	GLU	-1	-0.875	-0.950	26.977	10.028	10.028	0.000	0.000	0.000	0.000
80	E	80	SER	0	0.029	0.006	30.340	-0.133	-0.133	0.000	0.000	0.000	0.000
81	E	81	PRO	0	-0.028	0.012	27.956	-0.107	-0.107	0.000	0.000	0.000	0.000
82	E	82	SER	0	0.065	0.028	30.026	-0.395	-0.395	0.000	0.000	0.000	0.000
83	E	83	PRO	0	0.108	0.039	30.418	0.334	0.334	0.000	0.000	0.000	0.000
84	E	84	ASN	0	0.007	0.011	30.599	0.121	0.121	0.000	0.000	0.000	0.000
85	E	85	GLN	0	-0.062	-0.037	26.666	0.010	0.010	0.000	0.000	0.000	0.000
86	E	86	THR	0	0.059	0.061	25.778	0.674	0.674	0.000	0.000	0.000	0.000
87	E	87	SER	0	-0.057	-0.053	23.544	-0.052	-0.052	0.000	0.000	0.000	0.000
88	E	88	LEU	0	-0.009	0.011	16.600	0.297	0.297	0.000	0.000	0.000	0.000
89	E	89	TYR	0	-0.032	-0.009	18.424	-0.379	-0.379	0.000	0.000	0.000	0.000
90	E	90	PHE	0	0.031	0.018	12.899	0.779	0.779	0.000	0.000	0.000	0.000
91	E	92	ALA	0	0.038	0.020	12.092	1.111	1.111	0.000	0.000	0.000	0.000
92	E	93	SER	0	-0.009	-0.025	10.982	-0.234	-0.234	0.000	0.000	0.000	0.000
93	E	94	SER	0	0.060	0.032	12.426	0.376	0.376	0.000	0.000	0.000	0.000
94	E	95	GLY	0	-0.001	-0.002	13.948	-0.267	-0.267	0.000	0.000	0.000	0.000
95	E	96	ALA	0	0.006	-0.014	15.444	-0.736	-0.736	0.000	0.000	0.000	0.000
96	E	97	SER	0	-0.045	-0.019	13.598	-0.724	-0.724	0.000	0.000	0.000	0.000
97	E	98	HIS	0	-0.067	-0.043	16.499	-1.207	-1.207	0.000	0.000	0.000	0.000
98	E	99	GLU	-1	-0.853	-0.903	12.620	18.064	18.064	0.000	0.000	0.000	0.000
99	E	100	GLN	0	-0.006	0.005	12.963	1.305	1.305	0.000	0.000	0.000	0.000
100	E	101	TYR	0	-0.007	0.006	7.775	0.313	0.313	0.000	0.000	0.000	0.000
101	E	102	PHE	0	0.004	-0.015	9.806	0.213	0.213	0.000	0.000	0.000	0.000
102	E	103	GLY	0	-0.005	-0.027	8.403	1.998	1.998	0.000	0.000	0.000	0.000
103	E	104	PRO	0	-0.025	-0.024	7.877	-1.341	-1.341	0.000	0.000	0.000	0.000
104	E	105	GLY	0	0.026	0.015	10.036	-1.394	-1.394	0.000	0.000	0.000	0.000
105	E	106	THR	0	-0.077	-0.063	13.802	0.797	0.797	0.000	0.000	0.000	0.000
106	E	107	ARG	1	0.907	0.972	16.636	-13.252	-13.252	0.000	0.000	0.000	0.000
107	E	108	LEU	0	-0.015	-0.004	19.796	0.087	0.087	0.000	0.000	0.000	0.000
108	E	109	THR	0	-0.022	-0.042	22.689	-0.336	-0.336	0.000	0.000	0.000	0.000
109	E	110	VAL	0	-0.055	-0.035	26.265	0.057	0.057	0.000	0.000	0.000	0.000
110	E	111	THR	0	0.022	0.007	29.152	-0.287	-0.287	0.000	0.000	0.000	0.000
111	E	112	GLU	-1	-0.905	-0.962	32.147	8.159	8.159	0.000	0.000	0.000	0.000
112	E	113	ASP	-1	-0.815	-0.907	34.902	8.129	8.129	0.000	0.000	0.000	0.000
113	E	114	LEU	0	0.029	0.014	30.706	0.203	0.203	0.000	0.000	0.000	0.000
114	E	115	LYS	1	0.930	0.972	33.900	-7.766	-7.766	0.000	0.000	0.000	0.000
115	E	116	ASN	0	-0.069	-0.047	34.411	-0.311	-0.311	0.000	0.000	0.000	0.000
116	E	117	VAL	0	-0.013	0.011	29.505	0.113	0.113	0.000	0.000	0.000	0.000
117	E	118	PHE	0	-0.074	-0.040	31.704	-0.362	-0.362	0.000	0.000	0.000	0.000
118	E	119	PRO	0	0.055	0.034	29.685	0.260	0.260	0.000	0.000	0.000	0.000
119	E	120	PRO	0	-0.042	-0.012	27.831	-0.251	-0.251	0.000	0.000	0.000	0.000
120	E	121	GLU	-1	-0.928	-0.957	31.025	8.242	8.242	0.000	0.000	0.000	0.000
121	E	122	VAL	0	-0.016	-0.025	29.799	0.126	0.126	0.000	0.000	0.000	0.000
122	E	123	ALA	0	0.013	0.011	33.024	-0.199	-0.199	0.000	0.000	0.000	0.000
123	E	124	VAL	0	0.006	-0.009	32.845	0.204	0.204	0.000	0.000	0.000	0.000
124	E	125	PHE	0	-0.058	-0.024	35.402	-0.257	-0.257	0.000	0.000	0.000	0.000
125	E	126	GLU	-1	-0.866	-0.946	37.032	7.561	7.561	0.000	0.000	0.000	0.000
126	E	127	PRO	0	-0.013	0.004	37.120	-0.097	-0.097	0.000	0.000	0.000	0.000
127	E	128	SER	0	0.011	0.017	39.547	-0.201	-0.201	0.000	0.000	0.000	0.000
128	E	129	GLU	-1	-0.845	-0.944	42.788	6.594	6.594	0.000	0.000	0.000	0.000
129	E	130	ALA	0	-0.001	-0.007	45.504	-0.044	-0.044	0.000	0.000	0.000	0.000
130	E	131	GLU	-1	-0.762	-0.881	38.137	7.768	7.768	0.000	0.000	0.000	0.000
131	E	132	ILE	0	0.027	0.026	41.512	0.047	0.047	0.000	0.000	0.000	0.000
132	E	133	SER	0	-0.014	-0.008	43.084	-0.031	-0.031	0.000	0.000	0.000	0.000
133	E	134	HIS	0	-0.015	0.006	44.064	-0.107	-0.107	0.000	0.000	0.000	0.000
134	E	135	THR	0	-0.079	-0.054	40.339	0.095	0.095	0.000	0.000	0.000	0.000
135	E	136	GLN	0	-0.015	-0.003	40.951	0.233	0.233	0.000	0.000	0.000	0.000
136	E	137	LYS	1	0.847	0.926	35.073	-7.843	-7.843	0.000	0.000	0.000	0.000
137	E	138	ALA	0	0.061	0.025	36.836	-0.182	-0.182	0.000	0.000	0.000	0.000
138	E	139	THR	0	-0.107	-0.036	34.127	0.259	0.259	0.000	0.000	0.000	0.000
139	E	140	LEU	0	0.035	0.030	32.954	-0.170	-0.170	0.000	0.000	0.000	0.000
140	E	141	VAL	0	-0.006	-0.002	33.025	0.227	0.227	0.000	0.000	0.000	0.000
141	E	142	CYS	0	-0.072	-0.010	28.302	0.308	0.308	0.000	0.000	0.000	0.000
142	E	143	LEU	0	0.003	-0.008	31.954	0.061	0.061	0.000	0.000	0.000	0.000
143	E	144	ALA	0	0.027	0.017	29.518	-0.030	-0.030	0.000	0.000	0.000	0.000
144	E	145	THR	0	-0.018	-0.019	31.490	-0.084	-0.084	0.000	0.000	0.000	0.000
145	E	146	GLY	0	0.099	0.053	33.588	0.096	0.096	0.000	0.000	0.000	0.000
146	E	147	PHE	0	-0.032	0.012	27.213	0.031	0.031	0.000	0.000	0.000	0.000
147	E	148	TYR	0	-0.048	-0.041	30.031	0.086	0.086	0.000	0.000	0.000	0.000
148	E	149	PRO	0	0.066	0.021	25.866	-0.149	-0.149	0.000	0.000	0.000	0.000
149	E	150	ASP	-1	-0.893	-0.967	25.852	11.474	11.474	0.000	0.000	0.000	0.000
150	E	151	HIS	0	-0.045	-0.011	22.264	0.393	0.393	0.000	0.000	0.000	0.000
151	E	152	VAL	0	0.029	0.000	22.943	0.082	0.082	0.000	0.000	0.000	0.000
152	E	153	GLU	-1	-0.817	-0.892	17.131	16.936	16.936	0.000	0.000	0.000	0.000
153	E	154	LEU	0	-0.019	-0.002	21.310	-0.226	-0.226	0.000	0.000	0.000	0.000
154	E	155	SER	0	0.005	0.009	21.357	0.407	0.407	0.000	0.000	0.000	0.000
155	E	156	TRP	0	0.038	-0.003	23.458	-0.519	-0.519	0.000	0.000	0.000	0.000
156	E	157	TRP	0	-0.040	-0.030	20.875	0.269	0.269	0.000	0.000	0.000	0.000
157	E	158	VAL	0	0.022	0.013	26.793	-0.477	-0.477	0.000	0.000	0.000	0.000
158	E	159	ASN	0	-0.041	-0.035	28.475	0.179	0.179	0.000	0.000	0.000	0.000
159	E	160	GLY	0	0.003	0.003	28.041	0.015	0.015	0.000	0.000	0.000	0.000
160	E	161	LYS	1	0.913	0.961	23.912	-10.731	-10.731	0.000	0.000	0.000	0.000
161	E	162	GLU	-1	-0.879	-0.934	19.539	14.411	14.411	0.000	0.000	0.000	0.000
162	E	163	VAL	0	-0.065	-0.027	22.711	0.016	0.016	0.000	0.000	0.000	0.000
163	E	164	HIS	0	0.041	0.008	18.565	-0.060	-0.060	0.000	0.000	0.000	0.000
164	E	165	SER	0	-0.025	-0.018	22.491	-0.255	-0.255	0.000	0.000	0.000	0.000
165	E	166	GLY	0	0.019	0.005	25.113	-0.138	-0.138	0.000	0.000	0.000	0.000
166	E	167	VAL	0	0.008	0.019	24.034	-0.292	-0.292	0.000	0.000	0.000	0.000
167	E	168	CYS	0	-0.083	-0.044	24.903	0.047	0.047	0.000	0.000	0.000	0.000
168	E	169	THR	0	0.033	0.022	23.739	-0.475	-0.475	0.000	0.000	0.000	0.000
169	E	170	ASP	-1	-0.789	-0.878	25.259	9.872	9.872	0.000	0.000	0.000	0.000
170	E	171	PRO	0	-0.034	-0.024	23.346	0.336	0.336	0.000	0.000	0.000	0.000
171	E	172	GLN	0	0.005	-0.009	23.578	0.404	0.404	0.000	0.000	0.000	0.000
172	E	173	PRO	0	0.000	0.012	25.047	-0.341	-0.341	0.000	0.000	0.000	0.000
173	E	174	LEU	0	0.003	0.007	28.260	-0.140	-0.140	0.000	0.000	0.000	0.000
174	E	175	LYS	1	0.952	0.978	31.967	-8.899	-8.899	0.000	0.000	0.000	0.000
175	E	176	GLU	-1	-0.810	-0.927	34.003	8.266	8.266	0.000	0.000	0.000	0.000
176	E	177	GLN	0	-0.093	-0.054	36.916	-0.381	-0.381	0.000	0.000	0.000	0.000
177	E	178	PRO	0	-0.011	-0.018	37.178	0.047	0.047	0.000	0.000	0.000	0.000
178	E	179	ALA	0	-0.034	-0.001	38.248	0.018	0.018	0.000	0.000	0.000	0.000
179	E	180	LEU	0	0.015	-0.003	39.138	0.032	0.032	0.000	0.000	0.000	0.000
180	E	181	ASN	0	-0.010	-0.003	37.652	0.170	0.170	0.000	0.000	0.000	0.000
181	E	182	ASP	-1	-0.814	-0.875	33.634	9.317	9.317	0.000	0.000	0.000	0.000
182	E	183	SER	0	-0.065	-0.029	35.106	-0.065	-0.065	0.000	0.000	0.000	0.000
183	E	184	ARG	1	0.848	0.933	33.412	-8.217	-8.217	0.000	0.000	0.000	0.000
184	E	185	TYR	0	0.029	0.000	29.769	-0.187	-0.187	0.000	0.000	0.000	0.000
185	E	186	ALA	0	-0.003	0.005	31.941	-0.058	-0.058	0.000	0.000	0.000	0.000
186	E	187	LEU	0	-0.045	-0.018	25.124	0.125	0.125	0.000	0.000	0.000	0.000
187	E	188	SER	0	0.018	0.025	29.641	-0.122	-0.122	0.000	0.000	0.000	0.000
188	E	189	SER	0	-0.007	-0.012	26.236	0.290	0.290	0.000	0.000	0.000	0.000
189	E	190	ARG	1	0.873	0.933	28.827	-9.741	-9.741	0.000	0.000	0.000	0.000
190	E	191	LEU	0	0.022	0.028	28.256	0.345	0.345	0.000	0.000	0.000	0.000
191	E	192	ARG	1	0.830	0.895	30.098	-8.497	-8.497	0.000	0.000	0.000	0.000
192	E	193	VAL	0	-0.017	0.002	31.420	0.219	0.219	0.000	0.000	0.000	0.000
193	E	194	SER	0	-0.013	-0.021	33.602	-0.180	-0.180	0.000	0.000	0.000	0.000
194	E	195	ALA	0	0.089	0.035	36.688	0.069	0.069	0.000	0.000	0.000	0.000
195	E	196	THR	0	-0.002	-0.009	39.640	-0.045	-0.045	0.000	0.000	0.000	0.000
196	E	197	PHE	0	-0.039	-0.016	32.229	-0.028	-0.028	0.000	0.000	0.000	0.000
197	E	198	TRP	0	0.071	0.032	36.910	0.197	0.197	0.000	0.000	0.000	0.000
198	E	199	GLN	0	0.022	0.012	38.293	-0.108	-0.108	0.000	0.000	0.000	0.000
199	E	200	ASN	0	0.013	0.018	38.550	-0.283	-0.283	0.000	0.000	0.000	0.000
200	E	201	PRO	0	0.028	0.021	39.546	0.191	0.191	0.000	0.000	0.000	0.000
201	E	202	ARG	1	0.858	0.912	38.580	-7.350	-7.350	0.000	0.000	0.000	0.000
202	E	203	ASN	0	-0.069	-0.017	35.072	0.347	0.347	0.000	0.000	0.000	0.000
203	E	204	HIS	0	0.005	0.013	33.436	-0.023	-0.023	0.000	0.000	0.000	0.000
204	E	205	PHE	0	-0.015	-0.030	31.767	0.352	0.352	0.000	0.000	0.000	0.000
205	E	206	ARG	1	0.976	0.994	25.715	-11.271	-11.271	0.000	0.000	0.000	0.000
206	E	208	GLN	0	0.020	-0.005	21.889	-0.496	-0.496	0.000	0.000	0.000	0.000
207	E	209	VAL	0	0.028	-0.001	24.699	0.320	0.320	0.000	0.000	0.000	0.000
208	E	210	GLN	0	-0.038	-0.003	19.558	-0.536	-0.536	0.000	0.000	0.000	0.000
209	E	211	PHE	0	0.026	0.004	22.861	0.039	0.039	0.000	0.000	0.000	0.000
210	E	212	TYR	0	-0.093	-0.056	17.525	0.559	0.559	0.000	0.000	0.000	0.000
211	E	213	GLY	0	0.051	0.001	22.899	-0.287	-0.287	0.000	0.000	0.000	0.000
212	E	214	LEU	0	-0.060	-0.031	25.053	0.358	0.358	0.000	0.000	0.000	0.000
213	E	215	SER	0	0.001	0.000	24.301	0.135	0.135	0.000	0.000	0.000	0.000
214	E	216	GLU	-1	-0.947	-0.992	25.795	10.986	10.986	0.000	0.000	0.000	0.000
215	E	217	ASN	0	-0.035	-0.029	25.732	-0.183	-0.183	0.000	0.000	0.000	0.000
216	E	218	ASP	-1	-0.877	-0.916	28.097	10.955	10.955	0.000	0.000	0.000	0.000
217	E	219	GLU	-1	-0.921	-0.961	30.674	8.729	8.729	0.000	0.000	0.000	0.000
218	E	220	TRP	0	-0.054	-0.046	34.186	0.089	0.089	0.000	0.000	0.000	0.000
219	E	221	THR	0	-0.006	-0.001	36.132	-0.032	-0.032	0.000	0.000	0.000	0.000
220	E	222	GLN	0	-0.059	-0.036	38.639	-0.166	-0.166	0.000	0.000	0.000	0.000
221	E	223	ASP	-1	-0.872	-0.921	40.447	7.146	7.146	0.000	0.000	0.000	0.000
222	E	224	ARG	1	0.817	0.914	34.454	-8.623	-8.623	0.000	0.000	0.000	0.000
223	E	225	ALA	0	0.056	0.016	34.842	0.078	0.078	0.000	0.000	0.000	0.000
224	E	226	LYS	1	0.893	0.942	30.767	-10.101	-10.101	0.000	0.000	0.000	0.000
225	E	227	PRO	0	-0.030	0.017	30.937	0.178	0.178	0.000	0.000	0.000	0.000
226	E	228	VAL	0	0.018	-0.006	27.110	0.261	0.261	0.000	0.000	0.000	0.000
227	E	229	THR	0	-0.005	-0.005	21.310	-0.192	-0.192	0.000	0.000	0.000	0.000
228	E	230	GLN	0	-0.059	-0.022	24.644	-0.331	-0.331	0.000	0.000	0.000	0.000
229	E	231	ILE	0	-0.002	0.004	21.959	0.318	0.318	0.000	0.000	0.000	0.000
230	E	232	VAL	0	0.017	0.025	25.930	-0.353	-0.353	0.000	0.000	0.000	0.000
231	E	233	SER	0	-0.045	-0.045	28.258	0.386	0.386	0.000	0.000	0.000	0.000
232	E	234	ALA	0	0.012	0.028	30.172	-0.279	-0.279	0.000	0.000	0.000	0.000
233	E	235	GLU	-1	-0.936	-0.982	32.273	9.107	9.107	0.000	0.000	0.000	0.000
234	E	236	ALA	0	0.010	0.013	34.386	-0.250	-0.250	0.000	0.000	0.000	0.000
235	E	237	TRP	0	0.002	0.005	36.041	0.249	0.249	0.000	0.000	0.000	0.000
236	E	238	GLY	0	0.034	0.020	38.438	-0.086	-0.086	0.000	0.000	0.000	0.000
237	E	239	ARG	1	0.776	0.870	39.691	-6.967	-6.967	0.000	0.000	0.000	0.000
238	E	240	ALA	0	-0.031	-0.003	43.420	0.016	0.016	0.000	0.000	0.000	0.000
239	E	241	ASP	-1	-0.854	-0.915	45.919	6.445	6.445	0.000	0.000	0.000	0.000

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