FMO DATABASE

FMODB ID: N9Q8Q

Calculation Name: 5DBK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DBK

Chain ID: B

ChEMBL ID:

UniProt ID: M1Q3P9

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5759246.320115
FMO2-HF: Nuclear repulsion	5612688.492983
FMO2-HF: Total energy	-146557.827132
FMO2-MP2: Total energy	-146985.399327

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:67:ASP)

Summations of interaction energy for fragment #1(B:67: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.
89.334	93.508	0.054	-1.591	-2.639	0.005

Interaction energy analysis for fragmet #1(B:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.965 / q_NPA : -0.996

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	69	GLU	-1	-0.910	-0.962	2.777	24.137	27.571	0.053	-1.452	-2.036	0.005
4	B	70	GLU	-1	-0.971	-0.986	3.787	40.043	40.660	0.002	-0.134	-0.485	0.000
5	B	71	ASP	-1	-0.874	-0.940	5.367	31.267	31.390	-0.001	-0.005	-0.118	0.000
6	B	72	VAL	0	0.071	0.036	7.959	-4.433	-4.433	0.000	0.000	0.000	0.000
7	B	73	LYS	1	0.797	0.897	7.911	-26.045	-26.045	0.000	0.000	0.000	0.000
8	B	74	GLY	0	0.044	0.015	9.666	-2.284	-2.284	0.000	0.000	0.000	0.000
9	B	75	LYS	1	0.841	0.913	11.455	-23.249	-23.249	0.000	0.000	0.000	0.000
10	B	76	LEU	0	-0.088	-0.053	11.314	-2.156	-2.156	0.000	0.000	0.000	0.000
11	B	77	ASP	-1	-0.786	-0.860	13.399	19.239	19.239	0.000	0.000	0.000	0.000
12	B	78	GLU	-1	-0.929	-0.957	15.628	18.088	18.088	0.000	0.000	0.000	0.000
13	B	79	TRP	0	-0.051	-0.037	17.155	-1.166	-1.166	0.000	0.000	0.000	0.000
14	B	80	LEU	0	-0.006	0.003	18.471	-1.019	-1.019	0.000	0.000	0.000	0.000
15	B	81	ASN	0	-0.033	-0.033	19.359	-1.397	-1.397	0.000	0.000	0.000	0.000
16	B	82	ALA	0	0.000	0.007	21.910	-0.733	-0.733	0.000	0.000	0.000	0.000
17	B	83	LEU	0	-0.006	-0.004	21.277	-0.737	-0.737	0.000	0.000	0.000	0.000
18	B	84	VAL	0	-0.040	-0.009	24.199	-0.630	-0.630	0.000	0.000	0.000	0.000
19	B	85	HIS	0	-0.009	-0.009	25.639	-0.917	-0.917	0.000	0.000	0.000	0.000
20	B	86	LEU	0	-0.056	-0.018	27.661	-0.397	-0.397	0.000	0.000	0.000	0.000
21	B	87	ASP	-1	-0.823	-0.908	26.493	10.971	10.971	0.000	0.000	0.000	0.000
22	B	88	LYS	1	0.985	0.952	26.702	-9.218	-9.218	0.000	0.000	0.000	0.000
23	B	89	GLN	0	-0.038	-0.005	27.312	0.024	0.024	0.000	0.000	0.000	0.000
24	B	90	GLN	0	0.017	0.001	23.516	0.732	0.732	0.000	0.000	0.000	0.000
25	B	91	VAL	0	-0.027	-0.009	22.623	0.548	0.548	0.000	0.000	0.000	0.000
26	B	92	GLU	-1	-0.791	-0.894	22.467	11.693	11.693	0.000	0.000	0.000	0.000
27	B	93	ARG	1	0.869	0.934	20.060	-14.810	-14.810	0.000	0.000	0.000	0.000
28	B	94	ILE	0	0.042	0.023	17.006	0.436	0.436	0.000	0.000	0.000	0.000
29	B	95	TYR	0	-0.033	-0.016	17.977	0.659	0.659	0.000	0.000	0.000	0.000
30	B	96	GLU	-1	-0.952	-0.975	19.314	13.045	13.045	0.000	0.000	0.000	0.000
31	B	97	GLU	-1	-0.830	-0.911	16.380	17.557	17.557	0.000	0.000	0.000	0.000
32	B	98	LEU	0	0.020	0.018	13.208	0.893	0.893	0.000	0.000	0.000	0.000
33	B	99	GLN	0	-0.025	-0.013	14.418	0.328	0.328	0.000	0.000	0.000	0.000
34	B	100	GLY	0	-0.052	-0.016	15.741	-0.206	-0.206	0.000	0.000	0.000	0.000
35	B	101	GLU	-1	-0.829	-0.908	10.732	22.957	22.957	0.000	0.000	0.000	0.000
36	B	102	MET	0	-0.041	-0.026	10.387	1.696	1.696	0.000	0.000	0.000	0.000
37	B	103	LYS	1	0.867	0.947	12.158	-16.975	-16.975	0.000	0.000	0.000	0.000
38	B	104	HIS	0	-0.010	-0.007	9.096	-1.247	-1.247	0.000	0.000	0.000	0.000
39	B	105	VAL	0	0.029	0.044	6.032	0.525	0.525	0.000	0.000	0.000	0.000
40	B	106	LEU	0	-0.020	-0.024	7.234	-2.518	-2.518	0.000	0.000	0.000	0.000
41	B	107	ASP	-1	-0.793	-0.894	6.662	25.055	25.055	0.000	0.000	0.000	0.000
42	B	108	PHE	0	0.007	-0.013	8.681	-0.979	-0.979	0.000	0.000	0.000	0.000
43	B	109	GLU	-1	-0.980	-0.974	10.326	20.859	20.859	0.000	0.000	0.000	0.000
44	B	110	ILE	0	0.073	0.023	7.222	-0.817	-0.817	0.000	0.000	0.000	0.000
45	B	111	ILE	0	-0.028	-0.010	10.628	-1.139	-1.139	0.000	0.000	0.000	0.000
46	B	112	ASN	0	-0.080	-0.067	12.760	-1.566	-1.566	0.000	0.000	0.000	0.000
47	B	113	TYR	0	-0.063	-0.043	12.889	-1.581	-1.581	0.000	0.000	0.000	0.000
48	B	114	TYR	0	0.088	0.044	14.135	-0.979	-0.979	0.000	0.000	0.000	0.000
49	B	115	LYS	1	0.845	0.894	15.892	-14.092	-14.092	0.000	0.000	0.000	0.000
50	B	116	LEU	0	-0.028	-0.008	18.539	-0.835	-0.835	0.000	0.000	0.000	0.000
51	B	117	LEU	0	0.021	0.034	16.628	-0.795	-0.795	0.000	0.000	0.000	0.000
52	B	118	TYR	0	0.037	0.024	20.055	-0.602	-0.602	0.000	0.000	0.000	0.000
53	B	119	THR	0	-0.083	-0.054	21.688	-0.674	-0.674	0.000	0.000	0.000	0.000
54	B	120	ARG	1	0.823	0.909	23.375	-11.584	-11.584	0.000	0.000	0.000	0.000
55	B	121	TYR	0	0.004	-0.018	23.192	-0.481	-0.481	0.000	0.000	0.000	0.000
56	B	122	LEU	0	0.005	-0.003	25.108	-0.387	-0.387	0.000	0.000	0.000	0.000
57	B	123	ILE	0	-0.035	-0.009	27.663	-0.389	-0.389	0.000	0.000	0.000	0.000
58	B	124	MET	0	-0.040	0.008	27.113	-0.337	-0.337	0.000	0.000	0.000	0.000
59	B	125	LYS	1	0.744	0.868	27.434	-11.001	-11.001	0.000	0.000	0.000	0.000
60	B	126	ARG	1	0.929	0.962	30.881	-8.481	-8.481	0.000	0.000	0.000	0.000
61	B	127	ASP	-1	-0.839	-0.906	30.655	8.846	8.846	0.000	0.000	0.000	0.000
62	B	128	ILE	0	0.005	-0.005	31.616	0.204	0.204	0.000	0.000	0.000	0.000
63	B	129	SER	0	0.034	0.016	33.073	0.063	0.063	0.000	0.000	0.000	0.000
64	B	130	ALA	0	0.045	0.019	28.808	0.102	0.102	0.000	0.000	0.000	0.000
65	B	131	LEU	0	-0.036	-0.010	27.903	0.343	0.343	0.000	0.000	0.000	0.000
66	B	132	GLU	-1	-0.877	-0.952	29.050	8.424	8.424	0.000	0.000	0.000	0.000
67	B	133	GLU	-1	-0.870	-0.905	28.572	9.989	9.989	0.000	0.000	0.000	0.000
68	B	134	GLU	-1	-0.782	-0.877	22.891	12.143	12.143	0.000	0.000	0.000	0.000
69	B	135	LEU	0	-0.004	0.008	25.614	0.297	0.297	0.000	0.000	0.000	0.000
70	B	136	ASP	-1	-0.762	-0.879	27.492	9.048	9.048	0.000	0.000	0.000	0.000
71	B	137	LYS	1	0.730	0.858	24.341	-10.717	-10.717	0.000	0.000	0.000	0.000
72	B	138	LEU	0	0.011	0.002	20.806	0.149	0.149	0.000	0.000	0.000	0.000
73	B	139	LYS	1	0.862	0.940	23.934	-8.772	-8.772	0.000	0.000	0.000	0.000
74	B	140	LYS	1	0.872	0.926	23.998	-11.174	-11.174	0.000	0.000	0.000	0.000
75	B	141	VAL	0	-0.055	-0.028	19.700	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	142	TYR	0	0.054	0.036	21.935	0.400	0.400	0.000	0.000	0.000	0.000
77	B	143	LYS	1	0.958	0.965	23.572	-9.814	-9.814	0.000	0.000	0.000	0.000
78	B	144	LYS	1	0.932	0.969	18.804	-13.247	-13.247	0.000	0.000	0.000	0.000
79	B	145	TYR	0	0.032	0.037	18.676	0.723	0.723	0.000	0.000	0.000	0.000
80	B	146	SER	0	0.122	0.070	16.794	-0.701	-0.701	0.000	0.000	0.000	0.000
81	B	147	PRO	0	0.044	0.009	18.924	-0.451	-0.451	0.000	0.000	0.000	0.000
82	B	148	PHE	0	0.097	0.060	18.309	-0.497	-0.497	0.000	0.000	0.000	0.000
83	B	149	GLN	0	0.008	-0.014	14.356	-0.795	-0.795	0.000	0.000	0.000	0.000
84	B	150	LYS	1	0.756	0.869	20.115	-12.898	-12.898	0.000	0.000	0.000	0.000
85	B	151	LEU	0	0.014	0.015	23.412	-0.504	-0.504	0.000	0.000	0.000	0.000
86	B	152	LEU	0	0.052	0.023	19.928	-0.478	-0.478	0.000	0.000	0.000	0.000
87	B	153	TYR	0	-0.012	0.008	24.017	-0.437	-0.437	0.000	0.000	0.000	0.000
88	B	154	MET	0	-0.065	-0.031	25.519	-0.401	-0.401	0.000	0.000	0.000	0.000
89	B	155	TYR	0	-0.019	-0.028	26.449	-0.548	-0.548	0.000	0.000	0.000	0.000
90	B	156	GLY	0	0.041	0.018	27.286	-0.281	-0.281	0.000	0.000	0.000	0.000
91	B	157	ARG	1	0.858	0.905	28.340	-9.704	-9.704	0.000	0.000	0.000	0.000
92	B	158	GLY	0	0.037	0.021	31.143	-0.334	-0.334	0.000	0.000	0.000	0.000
93	B	159	LEU	0	0.030	0.016	29.654	-0.290	-0.290	0.000	0.000	0.000	0.000
94	B	160	LEU	0	0.021	0.022	31.835	-0.189	-0.189	0.000	0.000	0.000	0.000
95	B	161	CYS	0	-0.077	-0.037	33.590	-0.269	-0.269	0.000	0.000	0.000	0.000
96	B	162	CYS	0	-0.035	-0.013	36.050	-0.262	-0.262	0.000	0.000	0.000	0.000
97	B	163	LEU	0	-0.026	-0.014	34.094	-0.177	-0.177	0.000	0.000	0.000	0.000
98	B	164	GLN	0	-0.075	-0.026	36.905	-0.233	-0.233	0.000	0.000	0.000	0.000
99	B	165	TYR	0	-0.017	-0.006	39.353	-0.239	-0.239	0.000	0.000	0.000	0.000
100	B	166	ARG	1	0.866	0.943	38.982	-7.667	-7.667	0.000	0.000	0.000	0.000
101	B	167	TRP	0	0.091	0.020	39.349	0.228	0.228	0.000	0.000	0.000	0.000
102	B	168	LYS	1	0.865	0.930	41.011	-7.192	-7.192	0.000	0.000	0.000	0.000
103	B	169	ASP	-1	-0.869	-0.948	38.528	7.454	7.454	0.000	0.000	0.000	0.000
104	B	170	GLY	0	-0.011	-0.015	36.247	0.229	0.229	0.000	0.000	0.000	0.000
105	B	171	LEU	0	0.040	0.023	36.133	0.260	0.260	0.000	0.000	0.000	0.000
106	B	172	ASP	-1	-0.832	-0.912	37.463	7.726	7.726	0.000	0.000	0.000	0.000
107	B	173	TYR	0	-0.086	-0.054	31.975	0.273	0.273	0.000	0.000	0.000	0.000
108	B	174	LEU	0	0.035	0.026	32.622	0.313	0.313	0.000	0.000	0.000	0.000
109	B	175	LEU	0	0.030	0.020	33.660	0.147	0.147	0.000	0.000	0.000	0.000
110	B	176	LYS	1	0.902	0.955	31.997	-8.383	-8.383	0.000	0.000	0.000	0.000
111	B	177	THR	0	-0.029	-0.038	28.356	0.345	0.345	0.000	0.000	0.000	0.000
112	B	178	GLU	-1	-0.850	-0.932	29.571	8.906	8.906	0.000	0.000	0.000	0.000
113	B	179	VAL	0	-0.043	-0.025	31.296	0.151	0.151	0.000	0.000	0.000	0.000
114	B	180	MET	0	-0.018	0.000	25.565	0.127	0.127	0.000	0.000	0.000	0.000
115	B	181	ALA	0	0.002	0.011	26.656	0.380	0.380	0.000	0.000	0.000	0.000
116	B	182	LYS	1	0.991	1.011	27.573	-8.951	-8.951	0.000	0.000	0.000	0.000
117	B	183	GLU	-1	-1.002	-0.993	27.926	10.181	10.181	0.000	0.000	0.000	0.000
118	B	184	GLN	0	-0.091	-0.056	22.265	0.658	0.658	0.000	0.000	0.000	0.000
119	B	185	GLY	0	-0.010	0.007	24.001	0.439	0.439	0.000	0.000	0.000	0.000
120	B	186	TYR	0	-0.031	-0.033	22.673	0.448	0.448	0.000	0.000	0.000	0.000
121	B	187	HIS	0	0.015	-0.009	25.590	-0.700	-0.700	0.000	0.000	0.000	0.000
122	B	188	GLU	-1	-0.749	-0.856	26.458	11.501	11.501	0.000	0.000	0.000	0.000
123	B	189	THR	0	0.014	-0.025	28.743	-0.241	-0.241	0.000	0.000	0.000	0.000
124	B	190	GLY	0	-0.004	-0.004	30.999	-0.307	-0.307	0.000	0.000	0.000	0.000
125	B	191	LEU	0	-0.010	0.004	29.790	-0.235	-0.235	0.000	0.000	0.000	0.000
126	B	192	TYR	0	0.029	0.010	32.370	-0.198	-0.198	0.000	0.000	0.000	0.000
127	B	193	TYR	0	0.015	0.012	35.448	-0.240	-0.240	0.000	0.000	0.000	0.000
128	B	194	ASN	0	0.026	0.008	32.631	-0.394	-0.394	0.000	0.000	0.000	0.000
129	B	195	ILE	0	0.004	0.012	34.398	-0.204	-0.204	0.000	0.000	0.000	0.000
130	B	196	ALA	0	0.023	0.011	37.874	-0.225	-0.225	0.000	0.000	0.000	0.000
131	B	197	LEU	0	-0.034	0.002	38.787	-0.227	-0.227	0.000	0.000	0.000	0.000
132	B	198	ALA	0	-0.011	-0.012	38.984	-0.160	-0.160	0.000	0.000	0.000	0.000
133	B	199	TYR	0	0.003	-0.018	40.738	-0.216	-0.216	0.000	0.000	0.000	0.000
134	B	200	THR	0	-0.002	-0.021	43.819	-0.190	-0.190	0.000	0.000	0.000	0.000
135	B	201	HIS	0	-0.037	-0.010	42.822	-0.228	-0.228	0.000	0.000	0.000	0.000
136	B	202	LEU	0	-0.134	-0.059	43.703	-0.077	-0.077	0.000	0.000	0.000	0.000
137	B	203	ASP	-1	-0.922	-0.953	47.106	5.888	5.888	0.000	0.000	0.000	0.000
138	B	204	ILE	0	-0.046	-0.013	46.169	-0.093	-0.093	0.000	0.000	0.000	0.000
139	B	205	HIS	0	0.046	0.017	47.427	0.138	0.138	0.000	0.000	0.000	0.000
140	B	206	HIS	0	0.011	-0.014	48.286	0.152	0.152	0.000	0.000	0.000	0.000
141	B	207	LEU	0	-0.008	-0.002	44.025	0.071	0.071	0.000	0.000	0.000	0.000
142	B	208	ALA	0	0.033	0.022	43.667	0.186	0.186	0.000	0.000	0.000	0.000
143	B	209	ILE	0	0.012	0.001	43.728	0.170	0.170	0.000	0.000	0.000	0.000
144	B	210	HIS	0	-0.019	-0.002	40.397	-0.053	-0.053	0.000	0.000	0.000	0.000
145	B	211	PHE	0	0.017	0.001	37.565	0.089	0.089	0.000	0.000	0.000	0.000
146	B	212	VAL	0	-0.010	-0.007	39.617	0.219	0.219	0.000	0.000	0.000	0.000
147	B	213	ASN	0	-0.009	0.001	41.632	0.023	0.023	0.000	0.000	0.000	0.000
148	B	214	MET	0	0.028	0.029	36.755	0.052	0.052	0.000	0.000	0.000	0.000
149	B	215	ALA	0	-0.023	-0.008	36.631	0.223	0.223	0.000	0.000	0.000	0.000
150	B	216	LEU	0	-0.031	-0.018	37.439	0.133	0.133	0.000	0.000	0.000	0.000
151	B	217	GLU	-1	-0.942	-0.983	39.085	7.740	7.740	0.000	0.000	0.000	0.000
152	B	218	GLY	0	0.018	0.008	35.083	0.102	0.102	0.000	0.000	0.000	0.000
153	B	219	PHE	0	0.000	-0.032	33.409	0.187	0.187	0.000	0.000	0.000	0.000
154	B	220	ARG	1	0.884	0.936	36.522	-7.307	-7.307	0.000	0.000	0.000	0.000
155	B	221	SER	0	-0.020	0.003	34.428	-0.025	-0.025	0.000	0.000	0.000	0.000
156	B	222	GLU	-1	-0.845	-0.888	31.253	10.168	10.168	0.000	0.000	0.000	0.000
157	B	223	ALA	0	-0.023	0.001	33.880	0.087	0.087	0.000	0.000	0.000	0.000
158	B	224	LYS	1	0.845	0.929	30.375	-10.088	-10.088	0.000	0.000	0.000	0.000
159	B	225	ALA	0	0.043	0.002	36.621	-0.109	-0.109	0.000	0.000	0.000	0.000
160	B	226	ARG	1	0.900	0.964	35.969	-8.594	-8.594	0.000	0.000	0.000	0.000
161	B	227	ASN	0	0.003	-0.007	34.544	-0.143	-0.143	0.000	0.000	0.000	0.000
162	B	228	ILE	0	0.010	0.022	38.603	-0.134	-0.134	0.000	0.000	0.000	0.000
163	B	229	ILE	0	0.034	0.008	41.278	-0.162	-0.162	0.000	0.000	0.000	0.000
164	B	230	ASN	0	0.028	0.018	39.007	-0.275	-0.275	0.000	0.000	0.000	0.000
165	B	231	CYS	0	-0.025	0.000	40.057	-0.025	-0.025	0.000	0.000	0.000	0.000
166	B	232	GLN	0	0.026	0.007	42.815	-0.082	-0.082	0.000	0.000	0.000	0.000
167	B	233	ILE	0	0.000	-0.002	45.645	-0.157	-0.157	0.000	0.000	0.000	0.000
168	B	234	LEU	0	0.019	0.011	42.467	-0.115	-0.115	0.000	0.000	0.000	0.000
169	B	235	ILE	0	0.000	0.011	45.111	-0.122	-0.122	0.000	0.000	0.000	0.000
170	B	236	ALA	0	-0.005	0.001	48.231	-0.138	-0.138	0.000	0.000	0.000	0.000
171	B	237	VAL	0	0.007	0.020	49.361	-0.152	-0.152	0.000	0.000	0.000	0.000
172	B	238	SER	0	0.029	0.016	49.196	-0.118	-0.118	0.000	0.000	0.000	0.000
173	B	239	TYR	0	-0.020	-0.030	50.877	-0.120	-0.120	0.000	0.000	0.000	0.000
174	B	240	THR	0	-0.090	-0.055	54.034	-0.175	-0.175	0.000	0.000	0.000	0.000
175	B	241	GLU	-1	-0.930	-0.965	51.620	5.993	5.993	0.000	0.000	0.000	0.000
176	B	242	LYS	1	0.897	0.944	55.796	-5.510	-5.510	0.000	0.000	0.000	0.000
177	B	243	GLY	0	0.013	0.007	56.824	0.052	0.052	0.000	0.000	0.000	0.000
178	B	244	GLN	0	-0.026	-0.003	58.616	-0.048	-0.048	0.000	0.000	0.000	0.000
179	B	245	TYR	0	0.135	0.058	58.290	0.013	0.013	0.000	0.000	0.000	0.000
180	B	246	GLU	-1	-0.847	-0.912	58.743	5.161	5.161	0.000	0.000	0.000	0.000
181	B	247	GLU	-1	-0.954	-0.976	53.242	5.978	5.978	0.000	0.000	0.000	0.000
182	B	248	ALA	0	0.105	0.059	54.286	0.096	0.096	0.000	0.000	0.000	0.000
183	B	249	LEU	0	-0.039	-0.031	54.593	0.070	0.070	0.000	0.000	0.000	0.000
184	B	250	LYS	1	0.883	0.945	55.642	-5.494	-5.494	0.000	0.000	0.000	0.000
185	B	251	MET	0	0.041	0.039	48.704	0.102	0.102	0.000	0.000	0.000	0.000
186	B	252	TYR	0	0.036	-0.017	50.951	0.083	0.083	0.000	0.000	0.000	0.000
187	B	253	GLU	-1	-0.854	-0.913	52.973	5.622	5.622	0.000	0.000	0.000	0.000
188	B	254	SER	0	-0.073	-0.042	50.021	0.031	0.031	0.000	0.000	0.000	0.000
189	B	255	ILE	0	-0.043	-0.019	47.731	0.118	0.118	0.000	0.000	0.000	0.000
190	B	256	LEU	0	-0.016	-0.001	49.723	0.074	0.074	0.000	0.000	0.000	0.000
191	B	257	ARG	1	0.803	0.884	52.339	-5.711	-5.711	0.000	0.000	0.000	0.000
192	B	258	GLU	-1	-0.794	-0.850	45.473	7.166	7.166	0.000	0.000	0.000	0.000
193	B	259	ALA	0	-0.001	0.012	48.016	-0.037	-0.037	0.000	0.000	0.000	0.000
194	B	260	THR	0	-0.015	-0.027	41.463	0.078	0.078	0.000	0.000	0.000	0.000
195	B	261	SER	0	-0.064	-0.032	44.149	0.015	0.015	0.000	0.000	0.000	0.000
196	B	262	PHE	0	0.020	0.002	39.543	0.219	0.219	0.000	0.000	0.000	0.000
197	B	263	ALA	0	0.004	-0.009	38.521	-0.146	-0.146	0.000	0.000	0.000	0.000
198	B	264	ASP	-1	-0.784	-0.908	40.572	7.639	7.639	0.000	0.000	0.000	0.000
199	B	265	LYS	1	0.819	0.906	42.919	-6.956	-6.956	0.000	0.000	0.000	0.000
200	B	266	ASP	-1	-0.787	-0.900	44.832	6.767	6.767	0.000	0.000	0.000	0.000
201	B	267	VAL	0	0.031	0.015	44.276	-0.143	-0.143	0.000	0.000	0.000	0.000
202	B	268	LEU	0	0.012	0.005	42.454	-0.093	-0.093	0.000	0.000	0.000	0.000
203	B	269	LEU	0	-0.008	-0.001	46.691	-0.128	-0.128	0.000	0.000	0.000	0.000
204	B	270	ALA	0	0.043	0.032	49.825	-0.155	-0.155	0.000	0.000	0.000	0.000
205	B	271	ILE	0	0.032	0.030	47.646	-0.142	-0.142	0.000	0.000	0.000	0.000
206	B	272	THR	0	-0.023	-0.020	49.481	-0.091	-0.091	0.000	0.000	0.000	0.000
207	B	273	LEU	0	-0.046	-0.030	51.892	-0.117	-0.117	0.000	0.000	0.000	0.000
208	B	274	SER	0	0.017	0.015	53.486	-0.103	-0.103	0.000	0.000	0.000	0.000
209	B	275	ASN	0	0.047	0.039	51.931	0.002	0.002	0.000	0.000	0.000	0.000
210	B	276	MET	0	-0.019	-0.001	54.918	-0.122	-0.122	0.000	0.000	0.000	0.000
211	B	277	GLY	0	0.014	0.006	57.851	-0.117	-0.117	0.000	0.000	0.000	0.000
212	B	278	SER	0	0.027	-0.012	57.993	-0.077	-0.077	0.000	0.000	0.000	0.000
213	B	279	ILE	0	-0.059	-0.026	56.483	-0.107	-0.107	0.000	0.000	0.000	0.000
214	B	280	TYR	0	-0.042	-0.043	60.589	-0.140	-0.140	0.000	0.000	0.000	0.000
215	B	281	TYR	0	0.028	0.026	63.121	-0.132	-0.132	0.000	0.000	0.000	0.000
216	B	282	LYS	1	0.908	0.959	63.167	-5.078	-5.078	0.000	0.000	0.000	0.000
217	B	283	LYS	1	0.751	0.861	63.167	-5.124	-5.124	0.000	0.000	0.000	0.000
218	B	284	GLY	0	-0.024	0.002	66.665	-0.070	-0.070	0.000	0.000	0.000	0.000
219	B	285	LYS	1	0.912	0.960	66.920	-4.725	-4.725	0.000	0.000	0.000	0.000
220	B	286	TYR	0	0.104	0.040	66.961	0.051	0.051	0.000	0.000	0.000	0.000
221	B	287	GLN	0	0.078	0.034	67.541	0.098	0.098	0.000	0.000	0.000	0.000
222	B	288	GLN	0	-0.016	-0.019	64.669	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	289	ALA	0	0.021	0.012	63.029	0.074	0.074	0.000	0.000	0.000	0.000
224	B	290	LYS	1	0.821	0.895	62.676	-4.564	-4.564	0.000	0.000	0.000	0.000
225	B	291	LYS	1	0.810	0.890	61.545	-5.181	-5.181	0.000	0.000	0.000	0.000
226	B	292	TYR	0	-0.018	-0.009	58.466	0.032	0.032	0.000	0.000	0.000	0.000
227	B	293	TYR	0	-0.005	-0.044	58.482	0.060	0.060	0.000	0.000	0.000	0.000
228	B	294	LEU	0	-0.021	-0.004	59.068	0.064	0.064	0.000	0.000	0.000	0.000
229	B	295	ASP	-1	-0.797	-0.889	57.526	5.408	5.408	0.000	0.000	0.000	0.000
230	B	296	SER	0	-0.039	-0.030	54.099	0.103	0.103	0.000	0.000	0.000	0.000
231	B	297	LEU	0	0.013	-0.008	54.675	0.092	0.092	0.000	0.000	0.000	0.000
232	B	298	GLN	0	-0.052	-0.020	55.683	0.076	0.076	0.000	0.000	0.000	0.000
233	B	299	LEU	0	-0.050	-0.017	51.037	0.082	0.082	0.000	0.000	0.000	0.000
234	B	300	GLN	0	-0.069	-0.026	51.023	0.206	0.206	0.000	0.000	0.000	0.000
235	B	301	LYS	1	0.832	0.909	44.817	-7.008	-7.008	0.000	0.000	0.000	0.000
236	B	302	GLN	0	-0.065	-0.036	44.396	0.037	0.037	0.000	0.000	0.000	0.000
237	B	303	ILE	0	0.020	0.006	49.693	-0.107	-0.107	0.000	0.000	0.000	0.000
238	B	304	ASP	-1	-0.822	-0.906	47.987	6.348	6.348	0.000	0.000	0.000	0.000
239	B	305	LEU	0	0.022	-0.009	48.941	-0.125	-0.125	0.000	0.000	0.000	0.000
240	B	306	ASN	0	-0.025	-0.025	47.900	-0.163	-0.163	0.000	0.000	0.000	0.000
241	B	307	TYR	0	0.024	0.030	51.921	-0.140	-0.140	0.000	0.000	0.000	0.000
242	B	308	LEU	0	0.002	-0.011	54.005	-0.130	-0.130	0.000	0.000	0.000	0.000
243	B	309	ASP	-1	-0.816	-0.872	54.559	5.556	5.556	0.000	0.000	0.000	0.000
244	B	310	THR	0	0.004	0.005	55.347	-0.096	-0.096	0.000	0.000	0.000	0.000
245	B	311	ILE	0	0.012	0.011	57.908	-0.109	-0.109	0.000	0.000	0.000	0.000
246	B	312	TYR	0	-0.017	-0.009	60.055	-0.121	-0.121	0.000	0.000	0.000	0.000
247	B	313	GLU	-1	-0.816	-0.873	57.792	5.367	5.367	0.000	0.000	0.000	0.000
248	B	314	MET	0	-0.035	-0.014	61.863	-0.061	-0.061	0.000	0.000	0.000	0.000
249	B	315	ALA	0	0.003	-0.004	63.562	-0.089	-0.089	0.000	0.000	0.000	0.000
250	B	316	LEU	0	-0.026	-0.008	64.204	-0.099	-0.099	0.000	0.000	0.000	0.000
251	B	317	VAL	0	-0.038	-0.026	64.900	-0.080	-0.080	0.000	0.000	0.000	0.000
252	B	318	CYS	0	-0.032	-0.011	67.836	-0.036	-0.036	0.000	0.000	0.000	0.000
253	B	319	ILE	0	-0.021	0.003	69.767	-0.075	-0.075	0.000	0.000	0.000	0.000
254	B	320	LYS	1	0.858	0.940	69.836	-4.566	-4.566	0.000	0.000	0.000	0.000
255	B	321	LEU	0	-0.085	-0.038	69.627	-0.039	-0.039	0.000	0.000	0.000	0.000
256	B	322	GLU	-1	-0.935	-0.953	73.521	4.079	4.079	0.000	0.000	0.000	0.000
257	B	323	GLU	-1	-0.819	-0.895	70.914	4.509	4.509	0.000	0.000	0.000	0.000
258	B	324	LEU	0	0.058	0.000	72.573	0.068	0.068	0.000	0.000	0.000	0.000
259	B	325	GLU	-1	-0.822	-0.894	73.250	4.245	4.245	0.000	0.000	0.000	0.000
260	B	326	GLU	-1	-0.860	-0.921	68.981	4.667	4.667	0.000	0.000	0.000	0.000
261	B	327	ALA	0	-0.008	0.000	68.586	0.080	0.080	0.000	0.000	0.000	0.000
262	B	328	ARG	1	0.891	0.937	68.285	-4.189	-4.189	0.000	0.000	0.000	0.000
263	B	329	THR	0	-0.029	-0.016	66.994	0.050	0.050	0.000	0.000	0.000	0.000
264	B	330	LEU	0	-0.031	-0.020	63.104	0.076	0.076	0.000	0.000	0.000	0.000
265	B	331	ILE	0	0.022	0.007	63.887	0.087	0.087	0.000	0.000	0.000	0.000
266	B	332	ASP	-1	-0.832	-0.919	64.732	4.638	4.638	0.000	0.000	0.000	0.000
267	B	333	LYS	1	0.919	0.964	61.918	-4.899	-4.899	0.000	0.000	0.000	0.000
268	B	334	GLY	0	0.029	0.019	60.168	0.088	0.088	0.000	0.000	0.000	0.000
269	B	335	ILE	0	-0.009	-0.015	60.193	0.070	0.070	0.000	0.000	0.000	0.000
270	B	336	ASP	-1	-0.896	-0.939	61.411	5.061	5.061	0.000	0.000	0.000	0.000
271	B	337	ALA	0	-0.001	0.001	56.959	0.063	0.063	0.000	0.000	0.000	0.000
272	B	338	ALA	0	-0.014	-0.013	56.442	0.111	0.111	0.000	0.000	0.000	0.000
273	B	339	LYS	1	0.844	0.903	57.278	-4.875	-4.875	0.000	0.000	0.000	0.000
274	B	340	GLN	0	-0.079	-0.025	54.678	0.079	0.079	0.000	0.000	0.000	0.000
275	B	341	GLU	-1	-0.838	-0.889	49.994	6.344	6.344	0.000	0.000	0.000	0.000
276	B	342	GLU	-1	-0.918	-0.958	53.044	5.530	5.530	0.000	0.000	0.000	0.000
277	B	343	ARG	1	0.804	0.876	45.549	-6.482	-6.482	0.000	0.000	0.000	0.000
278	B	344	PHE	0	-0.014	-0.008	51.362	0.013	0.013	0.000	0.000	0.000	0.000
279	B	345	ASN	0	0.046	0.017	54.119	-0.156	-0.156	0.000	0.000	0.000	0.000
280	B	346	ALA	0	0.002	0.005	56.159	-0.099	-0.099	0.000	0.000	0.000	0.000
281	B	347	LYS	1	0.846	0.883	54.516	-5.753	-5.753	0.000	0.000	0.000	0.000
282	B	348	LEU	0	0.028	0.030	58.339	-0.085	-0.085	0.000	0.000	0.000	0.000
283	B	349	TYR	0	0.007	-0.032	60.587	-0.058	-0.058	0.000	0.000	0.000	0.000
284	B	350	LEU	0	-0.016	0.000	59.867	-0.086	-0.086	0.000	0.000	0.000	0.000
285	B	351	LEU	0	-0.001	0.003	60.495	-0.079	-0.079	0.000	0.000	0.000	0.000
286	B	352	LEU	0	0.008	0.020	64.390	-0.082	-0.082	0.000	0.000	0.000	0.000
287	B	353	MET	0	-0.044	-0.017	66.315	-0.065	-0.065	0.000	0.000	0.000	0.000
288	B	354	LEU	0	-0.017	0.000	65.956	-0.074	-0.074	0.000	0.000	0.000	0.000
289	B	355	ARG	1	0.832	0.904	68.639	-4.472	-4.472	0.000	0.000	0.000	0.000
290	B	356	TYR	0	0.017	-0.019	70.385	-0.056	-0.056	0.000	0.000	0.000	0.000
291	B	357	LYS	1	0.802	0.916	71.215	-4.474	-4.474	0.000	0.000	0.000	0.000
292	B	358	TYR	0	-0.039	-0.029	70.825	-0.027	-0.027	0.000	0.000	0.000	0.000
293	B	359	PHE	0	-0.058	-0.025	71.555	-0.038	-0.038	0.000	0.000	0.000	0.000
294	B	360	GLU	-1	-0.859	-0.914	74.446	4.201	4.201	0.000	0.000	0.000	0.000
295	B	361	GLU	-1	-0.851	-0.909	77.174	3.807	3.807	0.000	0.000	0.000	0.000
296	B	362	ALA	0	0.065	0.018	78.061	0.042	0.042	0.000	0.000	0.000	0.000
297	B	363	LYS	1	0.765	0.873	78.545	-3.844	-3.844	0.000	0.000	0.000	0.000
298	B	364	ASP	-1	-0.803	-0.907	77.217	3.982	3.982	0.000	0.000	0.000	0.000
299	B	365	TYR	0	-0.047	-0.039	70.750	0.073	0.073	0.000	0.000	0.000	0.000
300	B	366	LYS	1	0.884	0.930	73.753	-3.965	-3.965	0.000	0.000	0.000	0.000
301	B	367	ALA	0	-0.011	0.000	74.824	0.033	0.033	0.000	0.000	0.000	0.000
302	B	368	PHE	0	0.059	0.030	66.935	0.033	0.033	0.000	0.000	0.000	0.000
303	B	369	LEU	0	0.031	0.009	69.783	0.075	0.075	0.000	0.000	0.000	0.000
304	B	370	GLU	-1	-0.836	-0.889	70.230	4.167	4.167	0.000	0.000	0.000	0.000
305	B	371	ASN	0	-0.090	-0.062	71.526	0.010	0.010	0.000	0.000	0.000	0.000
306	B	372	GLU	-1	-0.871	-0.914	67.557	4.646	4.646	0.000	0.000	0.000	0.000
307	B	373	ALA	0	-0.013	-0.001	66.164	0.077	0.077	0.000	0.000	0.000	0.000
308	B	374	ILE	0	-0.013	-0.011	65.343	0.079	0.079	0.000	0.000	0.000	0.000
309	B	375	PRO	0	-0.073	-0.026	65.487	0.066	0.066	0.000	0.000	0.000	0.000
310	B	376	LEU	0	0.055	0.042	60.682	0.062	0.062	0.000	0.000	0.000	0.000
311	B	377	TYR	0	-0.040	-0.022	59.808	0.081	0.081	0.000	0.000	0.000	0.000
312	B	378	LYS	1	0.947	0.973	61.350	-4.778	-4.778	0.000	0.000	0.000	0.000
313	B	379	SER	0	-0.048	-0.020	56.356	0.055	0.055	0.000	0.000	0.000	0.000
314	B	380	ALA	0	-0.031	-0.017	54.333	0.056	0.056	0.000	0.000	0.000	0.000
315	B	381	GLY	0	0.064	0.032	56.017	0.068	0.068	0.000	0.000	0.000	0.000
316	B	382	ASN	0	-0.060	-0.047	54.637	-0.014	-0.014	0.000	0.000	0.000	0.000
317	B	383	LYS	1	0.986	1.015	51.824	-5.895	-5.895	0.000	0.000	0.000	0.000
318	B	384	ILE	0	0.034	0.006	57.911	-0.094	-0.094	0.000	0.000	0.000	0.000
319	B	385	GLU	-1	-0.854	-0.927	57.119	5.347	5.347	0.000	0.000	0.000	0.000
320	B	386	LEU	0	0.042	0.024	61.177	-0.097	-0.097	0.000	0.000	0.000	0.000
321	B	387	LYS	1	0.917	0.947	62.748	-5.023	-5.023	0.000	0.000	0.000	0.000
322	B	388	LYS	1	0.834	0.907	63.922	-4.809	-4.809	0.000	0.000	0.000	0.000
323	B	389	VAL	0	0.023	0.001	65.422	-0.086	-0.086	0.000	0.000	0.000	0.000
324	B	390	TYR	0	0.008	-0.002	66.536	-0.077	-0.077	0.000	0.000	0.000	0.000
325	B	391	VAL	0	0.021	0.004	67.985	-0.074	-0.074	0.000	0.000	0.000	0.000
326	B	392	GLU	-1	-0.718	-0.797	69.025	4.422	4.422	0.000	0.000	0.000	0.000
327	B	393	LEU	0	0.020	0.015	71.584	-0.080	-0.080	0.000	0.000	0.000	0.000
328	B	394	ALA	0	-0.017	-0.008	73.136	-0.079	-0.079	0.000	0.000	0.000	0.000
329	B	395	GLU	-1	-0.922	-0.949	72.005	4.327	4.327	0.000	0.000	0.000	0.000
330	B	396	HIS	0	0.007	0.013	75.677	-0.041	-0.041	0.000	0.000	0.000	0.000
331	B	397	PHE	0	-0.023	-0.016	76.697	-0.075	-0.075	0.000	0.000	0.000	0.000
332	B	398	SER	0	-0.045	-0.031	77.919	-0.054	-0.054	0.000	0.000	0.000	0.000
333	B	399	SER	0	-0.050	-0.016	79.564	-0.051	-0.051	0.000	0.000	0.000	0.000
334	B	400	LEU	0	-0.027	-0.010	81.464	-0.055	-0.055	0.000	0.000	0.000	0.000
335	B	401	SER	0	-0.055	-0.027	83.868	-0.069	-0.069	0.000	0.000	0.000	0.000
336	B	402	ARG	1	0.826	0.899	83.045	-3.800	-3.800	0.000	0.000	0.000	0.000
337	B	403	PHE	0	0.069	-0.001	81.530	0.050	0.050	0.000	0.000	0.000	0.000
338	B	404	GLU	-1	-0.933	-0.939	81.144	3.788	3.788	0.000	0.000	0.000	0.000
339	B	405	GLU	-1	-0.796	-0.902	79.247	3.873	3.873	0.000	0.000	0.000	0.000
340	B	406	SER	0	-0.064	-0.037	77.479	0.065	0.065	0.000	0.000	0.000	0.000
341	B	407	ASN	0	0.033	-0.001	76.359	0.086	0.086	0.000	0.000	0.000	0.000
342	B	408	ARG	1	0.878	0.957	74.699	-4.101	-4.101	0.000	0.000	0.000	0.000
343	B	409	TYR	0	-0.030	-0.054	71.949	0.057	0.057	0.000	0.000	0.000	0.000
344	B	410	TYR	0	0.046	0.015	71.679	0.096	0.096	0.000	0.000	0.000	0.000
345	B	411	ARG	1	0.921	0.957	71.567	-4.066	-4.066	0.000	0.000	0.000	0.000
346	B	412	LEU	0	0.014	0.017	69.403	0.042	0.042	0.000	0.000	0.000	0.000
347	B	413	VAL	0	-0.024	-0.008	66.691	0.088	0.088	0.000	0.000	0.000	0.000
348	B	414	ILE	0	-0.042	-0.025	66.312	0.075	0.075	0.000	0.000	0.000	0.000
349	B	415	ASP	-1	-0.906	-0.939	66.302	4.576	4.576	0.000	0.000	0.000	0.000
350	B	416	LEU	0	-0.054	-0.017	61.659	0.074	0.074	0.000	0.000	0.000	0.000
351	B	417	MET	0	-0.073	-0.016	61.793	0.114	0.114	0.000	0.000	0.000	0.000
352	B	418	ASN	0	-0.023	-0.002	60.363	0.116	0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:67:ASP)