FMO DATABASE

FMODB ID: M9M3Z

Calculation Name: 1B6D-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6D

Chain ID: B

ChEMBL ID:

UniProt ID:

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2177523.871848
FMO2-HF: Nuclear repulsion	2096721.115839
FMO2-HF: Total energy	-80802.756009
FMO2-MP2: Total energy	-81038.917899

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(B:1:ASP)

Summations of interaction energy for fragment #1(B:1:ASP)

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.
4.541	9.887	1.547	-2.722	-4.17	0.024

Interaction energy analysis for fragmet #1(B:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.929 / q_NPA : -0.970

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	B	3	GLN	0	-0.028	-0.017	3.774	-3.044	-1.212	0.004	-0.734	-1.102	0.003
4	B	4	MET	0	0.011	0.017	5.591	-2.960	-2.960	0.000	0.000	0.000	0.000
5	B	5	THR	0	-0.002	-0.013	8.829	0.129	0.129	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.011	-0.022	11.932	0.093	0.093	0.000	0.000	0.000	0.000
7	B	7	SER	0	-0.034	0.019	15.156	-0.472	-0.472	0.000	0.000	0.000	0.000
8	B	8	PRO	0	0.044	0.011	18.743	-0.205	-0.205	0.000	0.000	0.000	0.000
9	B	9	SER	0	0.079	0.033	19.103	0.213	0.213	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.018	-0.024	20.045	0.098	0.098	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.010	0.020	23.494	-0.106	-0.106	0.000	0.000	0.000	0.000
12	B	12	SER	0	0.032	0.019	26.602	-0.126	-0.126	0.000	0.000	0.000	0.000
13	B	13	ALA	0	-0.023	-0.027	30.184	-0.092	-0.092	0.000	0.000	0.000	0.000
14	B	14	SER	0	0.006	-0.008	32.194	0.032	0.032	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.003	-0.016	35.014	0.111	0.111	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.002	-0.001	35.467	-0.213	-0.213	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.846	-0.908	32.834	8.857	8.857	0.000	0.000	0.000	0.000
18	B	18	ARG	1	0.944	0.985	30.157	-9.645	-9.645	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.042	-0.027	25.780	0.058	0.058	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.016	-0.023	23.834	-0.094	-0.094	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.054	-0.001	18.943	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.005	-0.008	18.614	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	23	CYS	0	-0.006	0.002	13.256	0.341	0.341	0.000	0.000	0.000	0.000
24	B	24	GLN	0	0.049	0.052	13.418	-0.132	-0.132	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.020	0.011	9.035	1.483	1.483	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.028	-0.010	5.621	-0.492	-0.492	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.017	-0.015	5.069	1.416	1.469	-0.001	-0.006	-0.046	0.000
28	B	28	ASP	-1	-0.879	-0.945	9.030	18.974	18.974	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.002	0.003	8.313	1.324	1.324	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.008	-0.003	11.337	-1.011	-1.011	0.000	0.000	0.000	0.000
31	B	31	SER	0	0.029	-0.002	15.057	0.215	0.215	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.016	0.005	11.835	-1.152	-1.152	0.000	0.000	0.000	0.000
33	B	33	LEU	0	0.035	0.000	11.653	1.907	1.907	0.000	0.000	0.000	0.000
34	B	34	ASN	0	-0.038	-0.005	13.645	-2.382	-2.382	0.000	0.000	0.000	0.000
35	B	35	TRP	0	0.030	0.005	15.114	0.984	0.984	0.000	0.000	0.000	0.000
36	B	36	TYR	0	-0.031	-0.045	14.420	-1.304	-1.304	0.000	0.000	0.000	0.000
37	B	37	GLN	0	0.020	0.016	18.953	-0.261	-0.261	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.005	-0.010	19.792	0.476	0.476	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.868	0.936	22.606	-11.065	-11.065	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.060	0.009	25.180	0.308	0.308	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.045	0.024	25.472	-0.411	-0.411	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.840	0.931	25.285	-11.304	-11.304	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.050	0.033	22.036	0.511	0.511	0.000	0.000	0.000	0.000
44	B	44	PRO	0	0.011	-0.007	17.841	-0.547	-0.547	0.000	0.000	0.000	0.000
45	B	45	LYS	1	0.921	0.976	20.742	-12.246	-12.246	0.000	0.000	0.000	0.000
46	B	46	LEU	0	0.002	0.011	17.798	0.137	0.137	0.000	0.000	0.000	0.000
47	B	47	LEU	0	-0.059	-0.033	20.831	-0.785	-0.785	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.000	0.007	20.277	-0.576	-0.576	0.000	0.000	0.000	0.000
49	B	49	HIS	0	0.031	0.017	16.844	0.655	0.655	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.025	0.013	17.282	-0.743	-0.743	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.020	0.012	17.232	-0.585	-0.585	0.000	0.000	0.000	0.000
52	B	52	SER	0	-0.059	-0.041	18.502	-0.213	-0.213	0.000	0.000	0.000	0.000
53	B	53	SER	0	-0.008	0.007	21.635	-0.834	-0.834	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.052	-0.020	22.903	0.446	0.446	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.887	-0.949	22.386	12.747	12.747	0.000	0.000	0.000	0.000
56	B	56	THR	0	0.004	-0.011	25.299	-0.512	-0.512	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.006	-0.004	28.852	0.080	0.080	0.000	0.000	0.000	0.000
58	B	58	VAL	0	-0.083	-0.031	25.775	-0.144	-0.144	0.000	0.000	0.000	0.000
59	B	59	PRO	0	0.031	0.005	28.962	-0.150	-0.150	0.000	0.000	0.000	0.000
60	B	60	SER	0	0.063	0.017	29.730	0.198	0.198	0.000	0.000	0.000	0.000
61	B	61	ARG	1	0.692	0.826	30.305	-9.684	-9.684	0.000	0.000	0.000	0.000
62	B	62	PHE	0	0.005	0.008	25.681	0.118	0.118	0.000	0.000	0.000	0.000
63	B	63	SER	0	0.026	0.010	25.835	-0.262	-0.262	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.023	0.013	21.839	0.327	0.327	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.064	-0.042	21.266	-0.738	-0.738	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.058	0.020	18.972	0.457	0.457	0.000	0.000	0.000	0.000
67	B	67	SER	0	-0.007	-0.014	17.266	-0.149	-0.149	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.006	0.023	14.744	-0.440	-0.440	0.000	0.000	0.000	0.000
69	B	69	THR	0	0.001	-0.004	12.004	1.354	1.354	0.000	0.000	0.000	0.000
70	B	70	ASP	-1	-0.894	-0.929	13.979	17.340	17.340	0.000	0.000	0.000	0.000
71	B	71	PHE	0	-0.006	0.002	13.140	-0.848	-0.848	0.000	0.000	0.000	0.000
72	B	72	SER	0	-0.014	-0.017	17.652	-0.071	-0.071	0.000	0.000	0.000	0.000
73	B	73	PHE	0	-0.017	0.000	20.319	-0.140	-0.140	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.046	-0.040	22.147	-0.345	-0.345	0.000	0.000	0.000	0.000
75	B	75	ILE	0	0.034	0.041	25.879	-0.017	-0.017	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.042	-0.048	28.588	-0.197	-0.197	0.000	0.000	0.000	0.000
77	B	77	SER	0	0.010	0.006	31.963	-0.217	-0.217	0.000	0.000	0.000	0.000
78	B	78	LEU	0	-0.042	-0.008	29.941	0.080	0.080	0.000	0.000	0.000	0.000
79	B	79	GLN	0	0.040	0.026	32.238	-0.498	-0.498	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.055	0.005	32.586	0.308	0.308	0.000	0.000	0.000	0.000
81	B	81	GLU	-1	-0.826	-0.892	32.026	9.251	9.251	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.784	-0.875	28.713	10.546	10.546	0.000	0.000	0.000	0.000
83	B	83	LEU	0	-0.050	0.010	27.823	0.392	0.392	0.000	0.000	0.000	0.000
84	B	84	ALA	0	-0.039	-0.029	24.822	-0.077	-0.077	0.000	0.000	0.000	0.000
85	B	85	THR	0	0.011	0.014	19.351	-0.300	-0.300	0.000	0.000	0.000	0.000
86	B	86	TYR	0	-0.005	-0.010	20.005	-0.112	-0.112	0.000	0.000	0.000	0.000
87	B	87	TYR	0	-0.011	0.001	14.601	0.200	0.200	0.000	0.000	0.000	0.000
88	B	89	GLN	0	0.060	0.035	10.228	-0.753	-0.753	0.000	0.000	0.000	0.000
89	B	90	GLN	0	0.062	0.035	4.622	-5.557	-5.487	-0.001	-0.002	-0.066	0.000
90	B	91	TYR	0	-0.062	-0.060	8.651	1.621	1.621	0.000	0.000	0.000	0.000
91	B	92	ASP	-1	-0.876	-0.929	8.035	26.402	26.402	0.000	0.000	0.000	0.000
92	B	93	SER	0	0.001	-0.011	6.441	-0.971	-0.971	0.000	0.000	0.000	0.000
93	B	94	LEU	0	-0.061	-0.010	5.956	1.359	1.359	0.000	0.000	0.000	0.000
94	B	95	PRO	0	-0.003	0.003	2.573	-4.350	-1.187	1.546	-1.951	-2.759	0.021
95	B	96	LEU	0	-0.040	-0.023	5.499	-4.535	-4.534	-0.001	-0.002	0.003	0.000
96	B	97	THR	0	0.003	0.003	3.908	-2.351	-2.124	0.000	-0.027	-0.200	0.000
97	B	98	PHE	0	-0.006	-0.006	6.568	-3.778	-3.778	0.000	0.000	0.000	0.000
98	B	99	GLY	0	0.027	0.015	9.390	1.437	1.437	0.000	0.000	0.000	0.000
99	B	100	GLY	0	-0.038	-0.028	11.316	-0.495	-0.495	0.000	0.000	0.000	0.000
100	B	101	GLY	0	0.000	0.002	13.479	-0.709	-0.709	0.000	0.000	0.000	0.000
101	B	102	THR	0	-0.042	-0.036	16.598	0.013	0.013	0.000	0.000	0.000	0.000
102	B	103	LYS	1	0.822	0.909	19.938	-11.769	-11.769	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.030	0.019	23.055	-0.239	-0.239	0.000	0.000	0.000	0.000
104	B	105	GLU	-1	-0.825	-0.898	26.053	10.787	10.787	0.000	0.000	0.000	0.000
105	B	106	ILE	0	0.062	0.038	29.288	-0.068	-0.068	0.000	0.000	0.000	0.000
106	B	107	LYS	1	0.856	0.946	32.715	-9.184	-9.184	0.000	0.000	0.000	0.000
107	B	108	ARG	1	0.865	0.929	34.543	-8.912	-8.912	0.000	0.000	0.000	0.000
108	B	109	THR	0	0.012	0.002	37.464	0.029	0.029	0.000	0.000	0.000	0.000
109	B	110	VAL	0	-0.021	0.003	35.571	0.155	0.155	0.000	0.000	0.000	0.000
110	B	111	ALA	0	0.002	0.011	36.191	-0.231	-0.231	0.000	0.000	0.000	0.000
111	B	112	ALA	0	0.028	0.003	35.550	0.293	0.293	0.000	0.000	0.000	0.000
112	B	113	PRO	0	-0.005	0.019	32.835	-0.116	-0.116	0.000	0.000	0.000	0.000
113	B	114	SER	0	-0.019	-0.003	35.475	-0.170	-0.170	0.000	0.000	0.000	0.000
114	B	115	VAL	0	0.010	-0.007	33.492	0.136	0.136	0.000	0.000	0.000	0.000
115	B	116	PHE	0	-0.038	-0.027	35.072	-0.352	-0.352	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.025	-0.011	33.752	0.276	0.276	0.000	0.000	0.000	0.000
117	B	118	PHE	0	-0.017	-0.015	34.200	-0.313	-0.313	0.000	0.000	0.000	0.000
118	B	119	PRO	0	0.032	0.024	34.359	0.319	0.319	0.000	0.000	0.000	0.000
119	B	120	PRO	0	-0.017	-0.010	33.714	-0.023	-0.023	0.000	0.000	0.000	0.000
120	B	121	SER	0	0.032	0.012	35.579	-0.164	-0.164	0.000	0.000	0.000	0.000
121	B	122	ASP	-1	-0.848	-0.942	37.551	8.007	8.007	0.000	0.000	0.000	0.000
122	B	123	GLU	-1	-0.815	-0.904	38.621	8.104	8.104	0.000	0.000	0.000	0.000
123	B	124	GLN	0	-0.018	-0.003	31.566	0.431	0.431	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.011	-0.001	34.382	0.244	0.244	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.817	0.910	36.116	-7.976	-7.976	0.000	0.000	0.000	0.000
126	B	127	SER	0	-0.045	-0.027	32.422	0.032	0.032	0.000	0.000	0.000	0.000
127	B	128	GLY	0	-0.005	0.013	32.467	0.274	0.274	0.000	0.000	0.000	0.000
128	B	129	THR	0	-0.060	-0.033	27.980	0.414	0.414	0.000	0.000	0.000	0.000
129	B	130	ALA	0	0.001	-0.006	30.218	-0.407	-0.407	0.000	0.000	0.000	0.000
130	B	131	SER	0	0.021	0.019	28.826	0.531	0.531	0.000	0.000	0.000	0.000
131	B	132	VAL	0	-0.056	-0.012	29.906	-0.429	-0.429	0.000	0.000	0.000	0.000
132	B	133	VAL	0	0.022	0.011	29.681	0.353	0.353	0.000	0.000	0.000	0.000
133	B	134	CYS	0	-0.041	-0.014	30.081	-0.056	-0.056	0.000	0.000	0.000	0.000
134	B	135	LEU	0	-0.029	0.003	30.192	0.289	0.289	0.000	0.000	0.000	0.000
135	B	136	LEU	0	0.028	0.024	28.873	-0.357	-0.357	0.000	0.000	0.000	0.000
136	B	137	ASN	0	-0.009	-0.030	32.110	0.334	0.334	0.000	0.000	0.000	0.000
137	B	138	ASN	0	0.034	0.032	34.545	-0.104	-0.104	0.000	0.000	0.000	0.000
138	B	139	PHE	0	0.008	0.014	28.196	-0.219	-0.219	0.000	0.000	0.000	0.000
139	B	140	TYR	0	0.016	-0.006	31.317	0.235	0.235	0.000	0.000	0.000	0.000
140	B	141	PRO	0	0.008	0.003	29.652	-0.305	-0.305	0.000	0.000	0.000	0.000
141	B	142	ARG	1	0.866	0.907	22.341	-12.859	-12.859	0.000	0.000	0.000	0.000
142	B	143	GLU	-1	-0.976	-0.972	25.686	11.443	11.443	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.018	0.005	26.038	-0.533	-0.533	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.911	0.962	24.677	-10.537	-10.537	0.000	0.000	0.000	0.000
145	B	146	VAL	0	0.017	0.013	25.769	-0.572	-0.572	0.000	0.000	0.000	0.000
146	B	147	GLN	0	-0.003	0.002	25.526	0.193	0.193	0.000	0.000	0.000	0.000
147	B	148	TRP	0	0.019	0.004	25.857	-0.676	-0.676	0.000	0.000	0.000	0.000
148	B	149	LYS	1	0.873	0.900	28.575	-9.308	-9.308	0.000	0.000	0.000	0.000
149	B	150	VAL	0	-0.027	-0.008	30.315	-0.247	-0.247	0.000	0.000	0.000	0.000
150	B	151	ASP	-1	-0.827	-0.910	32.657	8.611	8.611	0.000	0.000	0.000	0.000
151	B	152	ASN	0	-0.057	-0.037	34.856	0.037	0.037	0.000	0.000	0.000	0.000
152	B	153	ALA	0	0.054	0.052	30.544	0.017	0.017	0.000	0.000	0.000	0.000
153	B	154	LEU	0	0.000	-0.003	25.778	0.022	0.022	0.000	0.000	0.000	0.000
154	B	155	GLN	0	-0.055	-0.018	25.760	0.326	0.326	0.000	0.000	0.000	0.000
155	B	156	SER	0	-0.002	-0.014	20.638	0.290	0.290	0.000	0.000	0.000	0.000
156	B	157	GLY	0	0.036	0.020	18.667	0.005	0.005	0.000	0.000	0.000	0.000
157	B	158	ASN	0	0.016	0.007	19.538	0.363	0.363	0.000	0.000	0.000	0.000
158	B	159	SER	0	0.015	0.004	21.319	-0.502	-0.502	0.000	0.000	0.000	0.000
159	B	160	GLN	0	-0.042	-0.019	17.370	1.211	1.211	0.000	0.000	0.000	0.000
160	B	161	GLU	-1	-0.790	-0.895	20.757	12.162	12.162	0.000	0.000	0.000	0.000
161	B	162	SER	0	-0.025	-0.007	21.206	0.591	0.591	0.000	0.000	0.000	0.000
162	B	163	VAL	0	-0.026	-0.012	23.020	-0.607	-0.607	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.008	0.003	24.963	0.262	0.262	0.000	0.000	0.000	0.000
164	B	165	GLU	-1	-0.860	-0.914	24.764	12.097	12.097	0.000	0.000	0.000	0.000
165	B	166	GLN	0	0.036	-0.002	27.181	-0.425	-0.425	0.000	0.000	0.000	0.000
166	B	167	ASP	-1	-0.831	-0.927	29.844	10.293	10.293	0.000	0.000	0.000	0.000
167	B	168	SER	0	-0.063	-0.035	31.983	-0.273	-0.273	0.000	0.000	0.000	0.000
168	B	169	LYS	1	0.835	0.912	29.621	-10.381	-10.381	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.932	-0.953	33.435	8.273	8.273	0.000	0.000	0.000	0.000
170	B	171	SER	0	-0.003	-0.006	34.004	-0.225	-0.225	0.000	0.000	0.000	0.000
171	B	172	THR	0	-0.063	-0.033	33.581	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	173	TYR	0	-0.043	-0.034	27.225	0.320	0.320	0.000	0.000	0.000	0.000
173	B	174	SER	0	0.044	0.007	29.846	-0.390	-0.390	0.000	0.000	0.000	0.000
174	B	175	LEU	0	-0.038	0.007	24.952	0.303	0.303	0.000	0.000	0.000	0.000
175	B	176	SER	0	0.038	0.022	26.844	-0.547	-0.547	0.000	0.000	0.000	0.000
176	B	177	SER	0	0.004	-0.010	25.038	0.519	0.519	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.030	-0.025	25.090	-0.726	-0.726	0.000	0.000	0.000	0.000
178	B	179	LEU	0	0.002	0.019	24.657	0.598	0.598	0.000	0.000	0.000	0.000
179	B	180	THR	0	-0.011	-0.010	24.650	-0.385	-0.385	0.000	0.000	0.000	0.000
180	B	181	LEU	0	-0.025	-0.015	25.778	0.290	0.290	0.000	0.000	0.000	0.000
181	B	182	SER	0	0.033	-0.002	28.230	-0.297	-0.297	0.000	0.000	0.000	0.000
182	B	183	LYS	1	0.920	0.931	29.708	-8.808	-8.808	0.000	0.000	0.000	0.000
183	B	184	ALA	0	0.037	0.009	32.640	-0.209	-0.209	0.000	0.000	0.000	0.000
184	B	185	ASP	-1	-0.825	-0.889	29.167	10.648	10.648	0.000	0.000	0.000	0.000
185	B	186	TYR	0	0.025	0.017	32.037	-0.193	-0.193	0.000	0.000	0.000	0.000
186	B	187	GLU	-1	-0.853	-0.901	33.766	8.282	8.282	0.000	0.000	0.000	0.000
187	B	188	LYS	1	0.851	0.931	31.555	-10.230	-10.230	0.000	0.000	0.000	0.000
188	B	189	HIS	1	0.865	0.929	31.551	-9.709	-9.709	0.000	0.000	0.000	0.000
189	B	190	LYS	1	0.912	0.948	36.455	-7.946	-7.946	0.000	0.000	0.000	0.000
190	B	191	VAL	0	0.020	0.015	37.474	-0.033	-0.033	0.000	0.000	0.000	0.000
191	B	192	TYR	0	-0.006	0.005	32.118	0.378	0.378	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.015	-0.020	33.680	-0.234	-0.234	0.000	0.000	0.000	0.000
193	B	195	GLU	-1	-0.878	-0.925	31.181	9.272	9.272	0.000	0.000	0.000	0.000
194	B	196	VAL	0	0.028	0.018	30.423	0.363	0.363	0.000	0.000	0.000	0.000
195	B	197	THR	0	-0.024	-0.027	29.619	-0.222	-0.222	0.000	0.000	0.000	0.000
196	B	198	HIS	0	0.052	0.005	30.326	0.061	0.061	0.000	0.000	0.000	0.000
197	B	199	GLN	0	0.041	0.020	32.147	-0.049	-0.049	0.000	0.000	0.000	0.000
198	B	200	GLY	0	0.012	0.000	34.257	-0.248	-0.248	0.000	0.000	0.000	0.000
199	B	201	LEU	0	-0.090	-0.033	34.543	-0.245	-0.245	0.000	0.000	0.000	0.000
200	B	202	SER	0	0.020	0.013	37.120	0.050	0.050	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.030	-0.024	37.836	-0.063	-0.063	0.000	0.000	0.000	0.000
202	B	204	PRO	0	0.011	0.008	33.557	-0.015	-0.015	0.000	0.000	0.000	0.000
203	B	205	VAL	0	0.025	0.027	35.315	-0.225	-0.225	0.000	0.000	0.000	0.000
204	B	206	THR	0	-0.005	-0.008	35.187	0.339	0.339	0.000	0.000	0.000	0.000
205	B	207	LYS	1	0.904	0.964	35.503	-8.322	-8.322	0.000	0.000	0.000	0.000
206	B	208	SER	0	0.022	-0.003	35.724	0.251	0.251	0.000	0.000	0.000	0.000
207	B	209	PHE	0	-0.022	0.001	34.837	-0.206	-0.206	0.000	0.000	0.000	0.000
208	B	210	ASN	0	0.020	0.007	38.690	0.268	0.268	0.000	0.000	0.000	0.000
209	B	211	ARG	1	0.835	0.900	38.050	-8.362	-8.362	0.000	0.000	0.000	0.000
210	B	212	GLY	0	0.008	0.022	40.451	-0.196	-0.196	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ASP)