FMO DATABASE

FMODB ID: 72GZK

Calculation Name: 3H04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H04

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	OptAll
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	272
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4010578.701622
FMO2-HF: Nuclear repulsion	3902018.646574
FMO2-HF: Total energy	-108560.055048
FMO2-MP2: Total energy	-108878.686846

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
-46.785	-45.095	26.616	-14.487	-13.818	0.118

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.858 / q_NPA : -0.919

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	5	LYS	1	0.940	0.963	3.370	-51.595	-49.516	0.024	-0.814	-1.289	0.005
4	A	6	TYR	0	0.025	0.018	5.287	-6.061	-5.982	-0.001	-0.003	-0.074	0.000
5	A	7	LYS	1	0.921	0.951	8.729	-18.376	-18.376	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.035	0.040	11.619	-1.378	-1.378	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.073	-0.029	14.786	0.495	0.495	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.005	-0.019	17.884	-0.444	-0.444	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.973	0.965	20.052	-12.474	-12.474	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.789	-0.827	22.296	13.948	13.948	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.036	-0.022	21.585	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.036	0.031	15.524	0.373	0.373	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.029	-0.021	14.321	0.161	0.161	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.003	0.016	12.847	0.721	0.721	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.045	-0.021	7.769	0.135	0.135	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.002	-0.009	6.868	0.330	0.330	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.074	-0.061	1.649	-22.820	-29.449	19.043	-7.426	-4.988	0.067
18	A	20	ILE	0	0.015	0.016	3.583	-4.365	-3.875	0.005	-0.104	-0.391	0.000
19	A	21	ILE	0	-0.019	-0.006	2.411	1.145	3.659	2.537	-1.957	-3.094	-0.015
20	A	22	LYS	1	0.791	0.871	4.219	-26.842	-26.730	0.000	-0.026	-0.085	0.000
21	A	23	ALA	0	0.003	0.012	7.416	0.674	0.674	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.787	0.880	8.102	-27.999	-27.999	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.083	-0.027	11.296	-1.499	-1.499	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.007	0.004	12.246	0.125	0.125	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.020	-0.026	15.543	-0.685	-0.685	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.033	-0.042	11.863	-0.379	-0.379	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.906	0.966	14.893	-15.473	-15.473	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.047	0.010	15.418	-0.837	-0.837	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.034	-0.018	12.063	1.301	1.301	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.000	-0.002	11.572	-1.057	-1.057	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.019	0.003	10.922	2.762	2.762	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.059	-0.070	8.559	-2.056	-2.056	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.014	-0.007	10.522	2.358	2.358	0.000	0.000	0.000	0.000
34	A	36	HIS	1	0.880	0.941	10.246	-27.071	-27.071	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.056	0.043	12.205	-1.710	-1.710	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.014	0.011	14.896	1.199	1.199	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.046	0.013	17.548	-0.434	-0.434	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.015	0.005	18.904	-0.734	-0.734	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.016	0.007	19.542	-0.329	-0.329	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.008	0.010	16.566	-0.176	-0.176	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.063	0.034	13.487	0.329	0.329	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.834	0.888	6.533	-43.114	-43.114	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.044	0.022	6.091	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.006	0.000	1.992	-32.869	-29.997	5.010	-4.155	-3.727	0.061
45	A	47	ASP	-1	-0.776	-0.855	5.628	28.906	28.912	-0.001	0.000	-0.006	0.000
46	A	48	LEU	0	0.013	0.039	8.153	-3.642	-3.642	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.019	0.004	8.315	3.093	3.093	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.021	0.000	7.861	-0.330	-0.330	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.047	0.016	9.164	0.042	0.042	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.021	-0.033	11.528	-1.491	-1.491	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.047	0.033	5.323	-0.714	-0.714	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.909	-0.926	8.925	26.753	26.753	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.030	-0.016	10.498	-1.107	-1.107	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.025	0.016	10.870	-0.861	-0.861	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.009	-0.030	7.342	-0.480	-0.480	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.826	-0.890	10.455	16.753	16.753	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.011	-0.007	13.245	-0.718	-0.718	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.016	0.011	13.007	-0.740	-0.740	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.734	-0.804	9.032	25.164	25.164	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.009	0.014	6.571	-1.368	-1.368	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.018	-0.017	6.365	4.610	4.610	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.041	-0.010	5.014	-2.041	-1.874	-0.001	-0.002	-0.164	0.000
63	A	65	LEU	0	0.010	0.002	6.568	4.152	4.152	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.040	-0.044	8.585	1.310	1.310	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.035	-0.024	10.899	-1.633	-1.633	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.719	0.800	14.667	-15.314	-15.314	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.054	-0.007	15.303	-0.270	-0.270	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.005	0.027	18.610	-0.666	-0.666	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.026	-0.034	21.793	0.470	0.470	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.740	-0.850	21.699	14.614	14.614	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.024	-0.013	20.759	-0.164	-0.164	0.000	0.000	0.000	0.000
72	A	74	SER	0	0.043	0.030	23.790	0.069	0.069	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.046	0.007	22.719	0.581	0.581	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.809	-0.863	23.576	11.687	11.687	0.000	0.000	0.000	0.000
75	A	77	CYS	0	0.017	0.011	20.922	0.286	0.286	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.028	0.004	18.233	0.750	0.750	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.030	0.012	19.149	0.818	0.818	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.882	-0.942	20.714	12.757	12.757	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.769	-0.877	16.570	17.741	17.741	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.011	0.001	15.617	1.202	1.202	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.042	-0.056	16.723	0.800	0.800	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.002	0.010	18.342	0.130	0.130	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.071	-0.057	13.052	0.882	0.882	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.031	0.008	14.562	1.121	1.121	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.786	-0.857	16.148	14.770	14.770	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.049	-0.016	15.103	-0.351	-0.351	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.009	0.012	11.225	0.122	0.122	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.032	0.001	13.975	-0.288	-0.288	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.076	-0.047	17.167	-0.672	-0.672	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.030	0.001	10.226	0.077	0.077	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.067	-0.068	9.912	1.099	1.099	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.010	-0.004	15.969	-0.525	-0.525	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.076	-0.030	19.359	-0.537	-0.537	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.074	-0.020	16.462	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.044	0.036	18.853	0.184	0.184	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.022	-0.010	15.997	1.247	1.247	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.026	0.028	16.441	-0.789	-0.789	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.007	0.002	15.776	1.257	1.257	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.029	-0.020	12.239	-0.340	-0.340	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.067	0.031	14.380	1.648	1.648	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.792	0.874	12.218	-24.815	-24.815	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.017	0.002	17.192	0.500	0.500	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.010	-0.008	18.040	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.000	0.011	15.994	-0.159	-0.159	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.022	0.007	16.879	0.207	0.207	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.023	-0.027	19.378	-0.220	-0.220	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.005	-0.006	17.058	-0.352	-0.352	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.009	-0.017	17.056	0.284	0.284	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.015	-0.009	18.999	-0.405	-0.405	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.032	-0.009	22.126	-0.489	-0.489	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.005	-0.009	17.195	-0.260	-0.260	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.037	-0.023	21.654	-0.363	-0.363	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.757	0.873	23.635	-11.786	-11.786	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.806	-0.836	24.555	11.669	11.669	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.740	0.821	21.564	-13.562	-13.562	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.888	-0.923	24.412	11.616	11.616	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.068	-0.038	20.053	0.657	0.657	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.807	-0.907	21.184	13.079	13.079	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.011	-0.014	21.635	-0.488	-0.488	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.033	-0.013	19.931	0.769	0.769	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.038	-0.018	16.350	-0.453	-0.453	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.833	-0.932	18.587	15.201	15.201	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.016	-0.016	17.799	-0.320	-0.320	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.034	-0.053	17.586	0.850	0.850	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.027	0.020	22.699	0.155	0.155	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.003	-0.016	23.221	-0.367	-0.367	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.055	0.022	24.910	0.388	0.388	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.749	0.855	27.357	-10.206	-10.206	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.054	0.023	26.813	0.288	0.288	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.008	-0.006	29.659	-0.271	-0.271	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.002	-0.020	31.648	-0.285	-0.285	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.792	-0.885	33.496	8.821	8.821	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.003	0.007	32.061	0.033	0.033	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.030	-0.001	26.858	0.327	0.327	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.814	0.904	31.114	-8.680	-8.680	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.072	-0.039	34.178	-0.290	-0.290	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.032	-0.025	33.721	0.316	0.316	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.018	0.008	29.342	-0.446	-0.446	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.025	-0.023	32.705	0.119	0.119	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.054	-0.004	25.983	-0.327	-0.327	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.032	-0.045	24.435	0.047	0.047	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.016	0.020	30.354	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.958	0.976	33.852	-8.781	-8.781	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.022	0.023	28.244	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.001	0.008	31.161	0.027	0.027	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.028	-0.025	32.077	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.080	-0.036	32.849	-0.309	-0.309	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.035	-0.008	29.002	0.107	0.107	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.008	0.001	32.734	-0.135	-0.135	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.718	-0.844	32.385	9.771	9.771	0.000	0.000	0.000	0.000
151	A	153	THR	0	0.007	0.009	32.134	0.226	0.226	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.036	-0.019	27.875	0.222	0.222	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.030	0.012	27.460	0.463	0.463	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.040	0.022	27.215	0.486	0.486	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.060	-0.025	27.564	0.137	0.137	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.043	-0.011	23.455	0.343	0.343	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.041	-0.012	22.723	0.756	0.756	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.042	-0.037	20.773	0.008	0.008	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.031	-0.017	22.894	-0.303	-0.303	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.004	-0.001	20.963	-0.491	-0.491	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.020	0.014	19.949	0.604	0.604	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.012	0.007	15.935	0.490	0.490	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.020	0.002	11.187	-0.487	-0.487	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.039	-0.020	9.341	4.435	4.435	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.822	-0.918	13.062	20.137	20.137	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.020	0.006	14.793	1.767	1.767	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.022	-0.015	17.235	-0.739	-0.739	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.020	0.011	17.089	0.266	0.266	0.000	0.000	0.000	0.000
169	A	171	GLN	0	0.030	0.005	18.151	0.851	0.851	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.766	0.839	17.882	-17.169	-17.169	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.026	0.013	19.156	-0.604	-0.604	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.020	-0.018	20.804	-0.599	-0.599	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.009	0.007	22.315	-0.705	-0.705	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.029	-0.027	22.470	-0.473	-0.473	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.021	-0.005	24.318	-0.494	-0.494	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.034	-0.055	26.602	-0.606	-0.606	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.026	0.024	26.936	-0.426	-0.426	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.797	0.885	26.385	-12.247	-12.247	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.020	-0.004	29.531	-0.391	-0.391	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.058	-0.061	31.864	-0.384	-0.384	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.023	0.025	32.988	-0.277	-0.277	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.845	0.927	31.822	-9.374	-9.374	0.000	0.000	0.000	0.000
183	A	185	TRP	0	0.001	-0.013	23.745	-0.096	-0.096	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.046	0.031	28.462	0.257	0.257	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.025	-0.018	30.776	0.058	0.058	0.000	0.000	0.000	0.000
186	A	188	MET	0	-0.054	-0.031	26.667	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.042	0.025	25.510	0.454	0.454	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.077	-0.032	27.061	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.015	0.014	28.074	0.142	0.142	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.027	-0.015	30.753	-0.265	-0.265	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.811	-0.889	33.506	8.535	8.535	0.000	0.000	0.000	0.000
192	A	194	TYR	0	0.016	0.001	31.678	0.180	0.180	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.099	-0.076	32.454	0.155	0.155	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.797	-0.882	33.034	9.550	9.550	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.033	-0.017	32.277	0.335	0.335	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.805	0.903	26.674	-11.362	-11.362	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.007	-0.033	27.008	0.399	0.399	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.039	-0.034	28.395	0.360	0.360	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.040	0.029	25.805	-0.336	-0.336	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.018	0.010	30.488	-0.160	-0.160	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.020	-0.007	33.514	0.161	0.161	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.852	-0.919	35.168	8.413	8.413	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.866	-0.926	30.875	10.082	10.082	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.018	-0.014	29.432	0.234	0.234	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.836	0.891	31.505	-8.214	-8.214	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.098	-0.048	32.467	-0.114	-0.114	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.002	0.024	26.356	0.198	0.198	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.004	0.018	24.432	-0.323	-0.323	0.000	0.000	0.000	0.000
209	A	211	PRO	0	-0.032	-0.027	25.108	0.063	0.063	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.010	0.008	23.694	0.654	0.654	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.013	-0.006	21.344	-0.457	-0.457	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.041	0.014	22.585	0.488	0.488	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.023	-0.005	21.742	-0.373	-0.373	0.000	0.000	0.000	0.000
214	A	216	HIS	0	0.015	0.015	23.310	0.645	0.645	0.000	0.000	0.000	0.000
215	A	217	CYS	0	-0.065	-0.016	25.279	-0.318	-0.318	0.000	0.000	0.000	0.000
216	A	218	ASN	0	0.012	-0.015	27.666	0.111	0.111	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.018	0.020	30.570	-0.326	-0.326	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.792	-0.876	25.616	12.917	12.917	0.000	0.000	0.000	0.000
219	A	221	TYR	0	0.004	0.002	23.283	-0.336	-0.336	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.812	-0.863	24.285	13.221	13.221	0.000	0.000	0.000	0.000
221	A	223	VAL	0	0.004	0.002	24.324	-0.194	-0.194	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.049	0.033	27.453	0.051	0.051	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.031	0.028	29.565	0.243	0.243	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.855	-0.950	30.604	9.718	9.718	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.797	-0.863	28.689	10.238	10.238	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.053	0.000	26.859	0.200	0.200	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.872	-0.909	29.081	9.380	9.380	0.000	0.000	0.000	0.000
228	A	230	HIS	0	-0.021	-0.007	31.427	-0.472	-0.472	0.000	0.000	0.000	0.000
229	A	231	ILE	0	0.036	0.021	26.325	-0.165	-0.165	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.025	-0.008	30.348	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.079	-0.031	32.234	-0.296	-0.296	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.042	-0.021	33.825	-0.373	-0.373	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.010	0.004	28.759	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	236	PRO	0	-0.027	0.004	30.932	-0.200	-0.200	0.000	0.000	0.000	0.000
235	A	237	HIS	0	-0.005	-0.007	29.315	-0.091	-0.091	0.000	0.000	0.000	0.000
236	A	238	SER	0	0.026	0.008	27.748	0.309	0.309	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.043	-0.027	25.986	-0.233	-0.233	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.028	0.004	26.570	0.282	0.282	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.773	-0.868	24.139	11.625	11.625	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.783	0.873	26.739	-9.490	-9.490	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.020	0.009	24.877	-0.399	-0.399	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.014	-0.004	28.343	-0.299	-0.299	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.822	0.915	24.753	-12.726	-12.726	0.000	0.000	0.000	0.000
244	A	246	ASN	0	-0.011	-0.001	29.734	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.856	-0.950	24.221	13.112	13.112	0.000	0.000	0.000	0.000
246	A	248	HIS	0	-0.041	-0.018	21.655	0.405	0.405	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.729	-0.849	18.449	16.010	16.010	0.000	0.000	0.000	0.000
248	A	250	PHE	0	0.018	0.003	20.061	0.443	0.443	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.765	-0.831	15.648	19.878	19.878	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.809	0.898	15.997	-14.000	-14.000	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.925	0.946	16.044	-14.594	-14.594	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.011	0.028	15.086	-0.713	-0.713	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.020	-0.009	17.270	-0.813	-0.813	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.827	-0.930	20.766	13.707	13.707	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.870	-0.913	23.097	12.155	12.155	0.000	0.000	0.000	0.000
256	A	258	ALA	0	0.016	0.006	18.708	0.107	0.107	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.036	-0.019	16.555	0.701	0.701	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.037	-0.031	19.413	0.003	0.003	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.020	-0.005	20.196	-0.062	-0.062	0.000	0.000	0.000	0.000
260	A	262	TYR	0	0.003	-0.039	14.109	0.594	0.594	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.812	0.890	17.100	-15.801	-15.801	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.853	0.917	19.703	-12.046	-12.046	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.015	0.007	16.590	-0.273	-0.273	0.000	0.000	0.000	0.000
264	A	266	VAL	0	0.005	-0.002	16.083	0.034	0.034	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.919	-0.952	18.724	12.919	12.919	0.000	0.000	0.000	0.000
266	A	268	PHE	0	-0.019	-0.017	20.608	-0.425	-0.425	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.025	0.018	16.211	-0.176	-0.176	0.000	0.000	0.000	0.000
268	A	270	ASN	0	-0.053	-0.028	19.665	-0.409	-0.409	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.055	-0.026	22.302	-0.443	-0.443	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.030	0.000	22.777	-0.449	-0.449	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.026	-0.027	19.778	0.089	0.089	0.000	0.000	0.000	0.000
272	A	274	MET	0	-0.071	-0.018	23.013	-0.308	-0.308	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)