FMO DATABASE

FMODB ID: 4J8KN

Calculation Name: 3HGU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HGU

Chain ID: B

ChEMBL ID:

UniProt ID: Q8GPH0

Base Structure: X-ray

Registration Date: 2023-09-23

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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5586782.079498
FMO2-HF: Nuclear repulsion	5450118.170901
FMO2-HF: Total energy	-136663.908597
FMO2-MP2: Total energy	-137065.435299

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:3:ASP)

Summations of interaction energy for fragment #1(B:3: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.
85.323	89.69	0.079	-2.101	-2.344	0.003

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.903 / q_NPA : -0.961

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	5	SER	0	0.013	0.001	3.060	-9.087	-5.051	0.081	-2.069	-2.048	0.003
4	B	6	LEU	0	0.030	0.011	4.824	-4.359	-4.185	-0.001	-0.013	-0.159	0.000
5	B	7	GLU	-1	-0.897	-0.922	6.479	26.042	26.042	0.000	0.000	0.000	0.000
6	B	8	ILE	0	0.028	0.013	6.568	-3.246	-3.246	0.000	0.000	0.000	0.000
7	B	9	ASP	-1	-0.874	-0.946	8.366	24.878	24.878	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.059	-0.025	10.487	-2.278	-2.278	0.000	0.000	0.000	0.000
9	B	11	VAL	0	-0.005	0.001	12.214	-1.870	-1.870	0.000	0.000	0.000	0.000
10	B	12	MET	0	-0.024	-0.013	12.547	-1.830	-1.830	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.969	0.982	14.798	-17.108	-17.108	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.014	-0.010	16.413	-1.024	-1.024	0.000	0.000	0.000	0.000
13	B	15	ALA	0	0.014	0.008	18.147	-0.884	-0.884	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.059	-0.023	18.913	-0.329	-0.329	0.000	0.000	0.000	0.000
15	B	17	ILE	0	-0.073	-0.037	20.195	-0.611	-0.611	0.000	0.000	0.000	0.000
16	B	18	ASN	0	-0.016	-0.017	22.844	-0.342	-0.342	0.000	0.000	0.000	0.000
17	B	19	ASP	-1	-0.818	-0.878	20.891	13.143	13.143	0.000	0.000	0.000	0.000
18	B	20	THR	0	0.004	-0.021	21.515	0.614	0.614	0.000	0.000	0.000	0.000
19	B	21	ASN	0	0.039	0.010	22.831	0.295	0.295	0.000	0.000	0.000	0.000
20	B	22	ASN	0	-0.073	-0.044	18.987	0.390	0.390	0.000	0.000	0.000	0.000
21	B	23	PHE	0	-0.001	0.006	17.703	0.882	0.882	0.000	0.000	0.000	0.000
22	B	24	VAL	0	0.023	0.009	18.235	0.761	0.761	0.000	0.000	0.000	0.000
23	B	25	GLN	0	0.009	0.001	19.617	0.403	0.403	0.000	0.000	0.000	0.000
24	B	26	ALA	0	-0.023	-0.010	14.364	0.640	0.640	0.000	0.000	0.000	0.000
25	B	27	LEU	0	0.012	0.010	14.178	1.545	1.545	0.000	0.000	0.000	0.000
26	B	28	MET	0	-0.022	-0.002	16.268	0.162	0.162	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.853	0.905	12.108	-21.288	-21.288	0.000	0.000	0.000	0.000
28	B	30	TRP	0	-0.009	0.018	7.286	0.760	0.760	0.000	0.000	0.000	0.000
29	B	31	HIS	0	0.017	0.006	12.279	1.402	1.402	0.000	0.000	0.000	0.000
30	B	32	PHE	0	-0.023	-0.018	14.923	-0.573	-0.573	0.000	0.000	0.000	0.000
31	B	33	SER	0	-0.035	-0.020	11.686	-1.497	-1.497	0.000	0.000	0.000	0.000
32	B	34	LYS	1	0.872	0.922	12.336	-16.030	-16.030	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.892	-0.937	7.712	25.640	25.640	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.008	-0.018	6.830	2.914	2.914	0.000	0.000	0.000	0.000
35	B	37	GLY	0	0.038	0.031	8.958	-0.402	-0.402	0.000	0.000	0.000	0.000
36	B	38	SER	0	0.004	0.013	12.055	0.972	0.972	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.013	-0.005	13.737	-1.116	-1.116	0.000	0.000	0.000	0.000
38	B	40	PHE	0	-0.001	0.006	16.555	-0.960	-0.960	0.000	0.000	0.000	0.000
39	B	41	TRP	0	0.002	-0.014	17.592	-1.144	-1.144	0.000	0.000	0.000	0.000
40	B	42	LEU	0	-0.028	-0.007	13.292	-0.841	-0.841	0.000	0.000	0.000	0.000
41	B	43	GLY	0	-0.036	-0.012	17.973	-0.546	-0.546	0.000	0.000	0.000	0.000
42	B	44	MET	0	-0.053	-0.020	21.201	-0.940	-0.940	0.000	0.000	0.000	0.000
43	B	45	ARG	1	0.830	0.910	18.026	-16.172	-16.172	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.857	-0.938	21.164	14.061	14.061	0.000	0.000	0.000	0.000
45	B	47	GLN	0	-0.057	-0.020	24.849	-0.661	-0.661	0.000	0.000	0.000	0.000
46	B	48	LEU	0	-0.044	-0.001	23.569	-0.318	-0.318	0.000	0.000	0.000	0.000
47	B	49	ASN	0	-0.055	-0.033	27.621	-0.130	-0.130	0.000	0.000	0.000	0.000
48	B	50	PHE	0	0.013	-0.002	25.212	-0.260	-0.260	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.762	-0.875	22.519	14.421	14.421	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.003	-0.013	20.537	-0.054	-0.054	0.000	0.000	0.000	0.000
51	B	53	ILE	0	-0.026	-0.002	17.120	0.215	0.215	0.000	0.000	0.000	0.000
52	B	54	LYS	1	0.820	0.908	21.171	-13.626	-13.626	0.000	0.000	0.000	0.000
53	B	55	ASP	-1	-0.820	-0.909	24.540	11.165	11.165	0.000	0.000	0.000	0.000
54	B	56	VAL	0	-0.015	0.011	23.552	-0.356	-0.356	0.000	0.000	0.000	0.000
55	B	57	LYS	1	0.752	0.866	23.138	-12.459	-12.459	0.000	0.000	0.000	0.000
56	B	58	THR	0	-0.055	-0.050	25.291	0.117	0.117	0.000	0.000	0.000	0.000
57	B	59	ILE	0	0.056	0.009	24.124	0.142	0.142	0.000	0.000	0.000	0.000
58	B	60	ASN	0	0.010	0.012	27.224	-0.214	-0.214	0.000	0.000	0.000	0.000
59	B	61	ASP	-1	-0.710	-0.834	27.629	10.789	10.789	0.000	0.000	0.000	0.000
60	B	62	LEU	0	0.013	0.004	23.801	0.053	0.053	0.000	0.000	0.000	0.000
61	B	63	ARG	1	0.786	0.875	27.743	-8.899	-8.899	0.000	0.000	0.000	0.000
62	B	64	GLN	0	-0.074	-0.025	28.643	-0.415	-0.415	0.000	0.000	0.000	0.000
63	B	65	PHE	0	-0.017	-0.004	22.810	0.032	0.032	0.000	0.000	0.000	0.000
64	B	66	SER	0	-0.019	-0.010	28.456	-0.480	-0.480	0.000	0.000	0.000	0.000
65	B	67	ASP	-1	-0.726	-0.845	28.357	10.946	10.946	0.000	0.000	0.000	0.000
66	B	68	ILE	0	0.036	0.008	24.433	-0.216	-0.216	0.000	0.000	0.000	0.000
67	B	69	SER	0	-0.035	-0.050	28.155	0.144	0.144	0.000	0.000	0.000	0.000
68	B	70	HIS	0	-0.003	0.003	29.789	-0.132	-0.132	0.000	0.000	0.000	0.000
69	B	71	CYS	0	0.029	0.014	26.882	-0.128	-0.128	0.000	0.000	0.000	0.000
70	B	72	LEU	0	0.025	0.013	24.559	0.029	0.029	0.000	0.000	0.000	0.000
71	B	73	ARG	1	0.788	0.898	27.489	-9.612	-9.612	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.067	-0.039	28.853	-0.132	-0.132	0.000	0.000	0.000	0.000
73	B	75	GLU	-1	-0.828	-0.896	22.339	13.819	13.819	0.000	0.000	0.000	0.000
74	B	76	PRO	0	-0.019	-0.009	21.929	0.076	0.076	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.037	0.006	21.143	0.662	0.662	0.000	0.000	0.000	0.000
76	B	78	ALA	0	0.002	0.002	17.358	0.622	0.622	0.000	0.000	0.000	0.000
77	B	79	ASN	0	-0.029	-0.025	16.372	1.757	1.757	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.028	-0.011	17.384	0.223	0.223	0.000	0.000	0.000	0.000
79	B	81	VAL	0	-0.015	-0.002	11.982	0.048	0.048	0.000	0.000	0.000	0.000
80	B	82	PRO	0	-0.030	-0.017	11.206	0.287	0.287	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.059	-0.040	8.363	-0.750	-0.750	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.004	0.014	5.761	4.785	4.785	0.000	0.000	0.000	0.000
83	B	85	LEU	0	-0.073	-0.034	6.276	2.359	2.359	0.000	0.000	0.000	0.000
84	B	86	PRO	0	0.043	0.030	4.177	2.092	2.249	-0.001	-0.019	-0.137	0.000
85	B	87	ALA	0	0.012	0.009	5.790	-5.974	-5.974	0.000	0.000	0.000	0.000
86	B	88	ASP	-1	-0.953	-0.981	6.980	31.975	31.975	0.000	0.000	0.000	0.000
87	B	89	SER	0	-0.056	-0.035	9.533	-3.729	-3.729	0.000	0.000	0.000	0.000
88	B	90	HIS	0	-0.007	-0.002	10.924	-1.383	-1.383	0.000	0.000	0.000	0.000
89	B	91	PRO	0	-0.015	0.005	14.035	-0.696	-0.696	0.000	0.000	0.000	0.000
90	B	92	GLN	0	-0.054	-0.011	16.619	-1.586	-1.586	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.002	0.000	20.152	0.011	0.011	0.000	0.000	0.000	0.000
92	B	94	TYR	0	-0.047	-0.045	21.935	-0.754	-0.754	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.782	-0.868	25.731	10.370	10.370	0.000	0.000	0.000	0.000
94	B	96	SER	0	-0.035	-0.032	28.979	-0.186	-0.186	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.001	0.002	31.387	-0.045	-0.045	0.000	0.000	0.000	0.000
96	B	98	GLY	0	0.076	0.014	35.019	0.000	0.000	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.032	0.000	36.436	0.095	0.095	0.000	0.000	0.000	0.000
98	B	100	THR	0	0.032	0.019	38.914	-0.127	-0.127	0.000	0.000	0.000	0.000
99	B	101	GLY	0	0.044	0.021	37.559	0.099	0.099	0.000	0.000	0.000	0.000
100	B	102	ALA	0	-0.082	-0.029	35.166	0.080	0.080	0.000	0.000	0.000	0.000
101	B	103	PRO	0	0.020	0.034	31.107	-0.137	-0.137	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.828	0.900	29.026	-10.427	-10.427	0.000	0.000	0.000	0.000
103	B	105	TYR	0	-0.019	-0.029	25.498	-0.032	-0.032	0.000	0.000	0.000	0.000
104	B	106	VAL	0	-0.008	-0.010	23.257	0.135	0.135	0.000	0.000	0.000	0.000
105	B	107	VAL	0	0.008	0.000	17.592	-0.193	-0.193	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.027	-0.007	18.537	0.041	0.041	0.000	0.000	0.000	0.000
107	B	109	TYR	0	0.087	0.032	13.420	-0.079	-0.079	0.000	0.000	0.000	0.000
108	B	110	ASP	-1	-0.823	-0.912	16.116	15.660	15.660	0.000	0.000	0.000	0.000
109	B	111	ALA	0	0.092	0.046	12.947	-0.613	-0.613	0.000	0.000	0.000	0.000
110	B	112	TRP	0	-0.053	-0.026	14.887	-0.278	-0.278	0.000	0.000	0.000	0.000
111	B	113	ILE	0	0.004	-0.005	16.989	-0.916	-0.916	0.000	0.000	0.000	0.000
112	B	114	GLU	-1	-0.890	-0.954	16.101	16.539	16.539	0.000	0.000	0.000	0.000
113	B	115	ALA	0	0.015	0.030	16.785	-0.677	-0.677	0.000	0.000	0.000	0.000
114	B	116	LEU	0	-0.011	0.003	18.847	-0.752	-0.752	0.000	0.000	0.000	0.000
115	B	117	ILE	0	-0.025	-0.027	22.048	-0.774	-0.774	0.000	0.000	0.000	0.000
116	B	118	SER	0	0.000	-0.010	20.543	-0.574	-0.574	0.000	0.000	0.000	0.000
117	B	119	TRP	0	0.001	0.027	22.955	-0.420	-0.420	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.847	0.936	24.676	-10.729	-10.729	0.000	0.000	0.000	0.000
119	B	121	MET	0	-0.007	-0.008	26.678	-0.537	-0.537	0.000	0.000	0.000	0.000
120	B	122	SER	0	0.008	0.005	26.398	-0.332	-0.332	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.027	0.000	27.891	-0.192	-0.192	0.000	0.000	0.000	0.000
122	B	124	TYR	0	-0.080	-0.065	29.952	-0.204	-0.204	0.000	0.000	0.000	0.000
123	B	125	GLN	0	0.019	0.020	27.432	-0.113	-0.113	0.000	0.000	0.000	0.000
124	B	126	HIS	0	-0.053	-0.021	29.728	-0.465	-0.465	0.000	0.000	0.000	0.000
125	B	127	ARG	1	0.879	0.935	33.961	-8.648	-8.648	0.000	0.000	0.000	0.000
126	B	128	PRO	0	0.007	-0.014	36.672	0.081	0.081	0.000	0.000	0.000	0.000
127	B	129	GLY	0	-0.019	-0.007	39.466	-0.029	-0.029	0.000	0.000	0.000	0.000
128	B	130	ARG	1	0.849	0.942	32.925	-9.013	-9.013	0.000	0.000	0.000	0.000
129	B	131	PRO	0	0.074	0.049	37.248	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	132	SER	0	0.022	0.012	34.849	0.204	0.204	0.000	0.000	0.000	0.000
131	B	133	GLY	0	0.053	0.024	35.135	-0.301	-0.301	0.000	0.000	0.000	0.000
132	B	134	ASN	0	-0.010	-0.003	34.966	0.447	0.447	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.017	0.008	32.978	-0.140	-0.140	0.000	0.000	0.000	0.000
134	B	136	LEU	0	-0.006	0.004	35.111	0.141	0.141	0.000	0.000	0.000	0.000
135	B	137	ALA	0	0.017	-0.004	33.304	-0.067	-0.067	0.000	0.000	0.000	0.000
136	B	138	ALA	0	0.000	0.008	35.338	0.031	0.031	0.000	0.000	0.000	0.000
137	B	139	ILE	0	-0.057	-0.036	32.274	-0.111	-0.111	0.000	0.000	0.000	0.000
138	B	140	PRO	0	0.002	-0.007	33.649	0.086	0.086	0.000	0.000	0.000	0.000
139	B	141	THR	0	0.070	0.030	31.019	0.312	0.312	0.000	0.000	0.000	0.000
140	B	142	GLY	0	0.043	0.026	30.389	-0.116	-0.116	0.000	0.000	0.000	0.000
141	B	143	PRO	0	0.031	0.021	28.319	0.351	0.351	0.000	0.000	0.000	0.000
142	B	144	HIS	0	-0.012	-0.004	28.765	0.059	0.059	0.000	0.000	0.000	0.000
143	B	145	ILE	0	0.065	0.034	22.437	-0.180	-0.180	0.000	0.000	0.000	0.000
144	B	146	VAL	0	0.012	0.004	26.646	0.136	0.136	0.000	0.000	0.000	0.000
145	B	147	GLY	0	0.039	0.022	29.261	-0.159	-0.159	0.000	0.000	0.000	0.000
146	B	148	ALA	0	0.012	0.015	23.851	-0.088	-0.088	0.000	0.000	0.000	0.000
147	B	149	ILE	0	0.026	0.011	24.412	0.078	0.078	0.000	0.000	0.000	0.000
148	B	150	ASN	0	-0.005	-0.021	25.998	-0.178	-0.178	0.000	0.000	0.000	0.000
149	B	151	LYS	1	0.965	0.992	23.680	-12.495	-12.495	0.000	0.000	0.000	0.000
150	B	152	GLU	-1	-0.761	-0.870	22.003	12.937	12.937	0.000	0.000	0.000	0.000
151	B	153	ARG	1	0.863	0.905	25.101	-9.204	-9.204	0.000	0.000	0.000	0.000
152	B	154	ALA	0	-0.014	-0.015	27.965	-0.161	-0.161	0.000	0.000	0.000	0.000
153	B	155	LEU	0	0.009	0.019	23.268	-0.252	-0.252	0.000	0.000	0.000	0.000
154	B	156	ARG	1	0.729	0.837	20.874	-12.978	-12.978	0.000	0.000	0.000	0.000
155	B	157	LEU	0	-0.036	-0.001	27.555	-0.160	-0.160	0.000	0.000	0.000	0.000
156	B	158	GLY	0	0.012	0.007	30.355	-0.339	-0.339	0.000	0.000	0.000	0.000
157	B	159	GLY	0	-0.007	-0.007	31.708	-0.319	-0.319	0.000	0.000	0.000	0.000
158	B	160	MET	0	-0.022	-0.007	31.461	0.288	0.288	0.000	0.000	0.000	0.000
159	B	161	PHE	0	0.007	0.005	30.349	-0.141	-0.141	0.000	0.000	0.000	0.000
160	B	162	PHE	0	0.011	0.005	32.405	-0.023	-0.023	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.006	-0.007	34.086	0.184	0.184	0.000	0.000	0.000	0.000
162	B	164	ILE	0	-0.028	-0.011	36.153	-0.193	-0.193	0.000	0.000	0.000	0.000
163	B	165	ASP	-1	-0.877	-0.939	37.767	8.271	8.271	0.000	0.000	0.000	0.000
164	B	166	ILE	0	-0.035	-0.025	37.138	-0.257	-0.257	0.000	0.000	0.000	0.000
165	B	167	ASP	-1	-0.784	-0.891	37.700	8.456	8.456	0.000	0.000	0.000	0.000
166	B	168	PRO	0	-0.040	-0.023	36.079	-0.220	-0.220	0.000	0.000	0.000	0.000
167	B	169	ARG	1	0.768	0.842	32.433	-9.634	-9.634	0.000	0.000	0.000	0.000
168	B	170	TRP	0	0.041	0.019	40.075	-0.134	-0.134	0.000	0.000	0.000	0.000
169	B	171	VAL	0	0.004	0.010	42.800	-0.170	-0.170	0.000	0.000	0.000	0.000
170	B	172	LYS	1	0.946	0.956	39.145	-8.071	-8.071	0.000	0.000	0.000	0.000
171	B	173	ARG	1	0.874	0.942	43.666	-7.192	-7.192	0.000	0.000	0.000	0.000
172	B	174	SER	0	0.041	0.013	45.561	-0.103	-0.103	0.000	0.000	0.000	0.000
173	B	175	LEU	0	-0.044	-0.023	44.977	-0.135	-0.135	0.000	0.000	0.000	0.000
174	B	176	SER	0	-0.048	-0.018	46.576	-0.063	-0.063	0.000	0.000	0.000	0.000
175	B	177	GLU	-1	-0.895	-0.935	48.666	6.597	6.597	0.000	0.000	0.000	0.000
176	B	178	GLY	0	0.018	0.020	51.278	-0.139	-0.139	0.000	0.000	0.000	0.000
177	B	179	ASP	-1	-0.806	-0.860	51.939	5.926	5.926	0.000	0.000	0.000	0.000
178	B	180	THR	0	0.027	-0.022	52.163	0.078	0.078	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.027	0.002	53.665	0.011	0.011	0.000	0.000	0.000	0.000
180	B	182	THR	0	-0.032	-0.051	49.361	0.020	0.020	0.000	0.000	0.000	0.000
181	B	183	VAL	0	-0.001	0.007	48.193	0.097	0.097	0.000	0.000	0.000	0.000
182	B	184	ARG	1	0.949	0.992	49.483	-5.556	-5.556	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.957	0.971	51.516	-6.112	-6.112	0.000	0.000	0.000	0.000
184	B	186	TYR	0	0.057	0.023	42.494	0.072	0.072	0.000	0.000	0.000	0.000
185	B	187	THR	0	-0.002	-0.021	46.714	0.153	0.153	0.000	0.000	0.000	0.000
186	B	188	HIS	0	-0.023	-0.022	47.507	0.066	0.066	0.000	0.000	0.000	0.000
187	B	189	HIS	0	-0.008	0.013	43.447	-0.136	-0.136	0.000	0.000	0.000	0.000
188	B	190	LEU	0	-0.034	-0.009	41.976	0.119	0.119	0.000	0.000	0.000	0.000
189	B	191	VAL	0	-0.025	-0.004	44.885	0.078	0.078	0.000	0.000	0.000	0.000
190	B	192	ASP	-1	-0.808	-0.890	47.344	6.240	6.240	0.000	0.000	0.000	0.000
191	B	193	GLN	0	-0.019	0.008	42.269	0.121	0.121	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.000	-0.001	41.982	0.077	0.077	0.000	0.000	0.000	0.000
193	B	195	GLN	0	-0.006	-0.008	44.226	0.039	0.039	0.000	0.000	0.000	0.000
194	B	196	ASN	0	-0.063	-0.038	46.314	-0.062	-0.062	0.000	0.000	0.000	0.000
195	B	197	THR	0	0.021	0.010	40.160	-0.034	-0.034	0.000	0.000	0.000	0.000
196	B	198	LEU	0	-0.005	-0.013	42.786	0.028	0.028	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.036	-0.003	44.915	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	200	ASN	0	-0.065	-0.030	45.848	-0.175	-0.175	0.000	0.000	0.000	0.000
199	B	201	GLN	0	-0.058	-0.034	40.830	0.251	0.251	0.000	0.000	0.000	0.000
200	B	202	ASP	-1	-0.760	-0.833	41.904	7.260	7.260	0.000	0.000	0.000	0.000
201	B	203	ILE	0	-0.059	-0.023	38.585	0.255	0.255	0.000	0.000	0.000	0.000
202	B	204	ARG	1	0.768	0.869	37.818	-7.700	-7.700	0.000	0.000	0.000	0.000
203	B	205	PHE	0	-0.017	-0.011	35.312	-0.062	-0.062	0.000	0.000	0.000	0.000
204	B	206	LEU	0	0.020	0.016	37.996	0.064	0.064	0.000	0.000	0.000	0.000
205	B	207	VAL	0	-0.031	-0.016	33.771	0.034	0.034	0.000	0.000	0.000	0.000
206	B	208	THR	0	0.026	0.009	37.093	-0.069	-0.069	0.000	0.000	0.000	0.000
207	B	209	THR	0	0.013	0.007	39.253	0.062	0.062	0.000	0.000	0.000	0.000
208	B	210	PRO	0	0.068	0.030	41.708	-0.118	-0.118	0.000	0.000	0.000	0.000
209	B	211	PRO	0	0.003	-0.002	44.578	-0.147	-0.147	0.000	0.000	0.000	0.000
210	B	212	VAL	0	0.017	0.010	43.301	-0.142	-0.142	0.000	0.000	0.000	0.000
211	B	213	LEU	0	0.050	0.026	44.456	-0.096	-0.096	0.000	0.000	0.000	0.000
212	B	214	ARG	1	0.896	0.931	46.620	-6.444	-6.444	0.000	0.000	0.000	0.000
213	B	215	GLU	-1	-0.821	-0.904	49.590	5.817	5.817	0.000	0.000	0.000	0.000
214	B	216	LEU	0	-0.004	-0.004	45.683	-0.107	-0.107	0.000	0.000	0.000	0.000
215	B	217	LEU	0	0.007	-0.004	49.178	-0.086	-0.086	0.000	0.000	0.000	0.000
216	B	218	LYS	1	0.762	0.884	51.771	-5.976	-5.976	0.000	0.000	0.000	0.000
217	B	219	ARG	1	0.776	0.861	51.608	-6.245	-6.245	0.000	0.000	0.000	0.000
218	B	220	PRO	0	0.022	0.000	53.526	0.084	0.084	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.844	-0.913	52.910	5.900	5.900	0.000	0.000	0.000	0.000
220	B	222	VAL	0	0.068	0.017	48.351	0.081	0.081	0.000	0.000	0.000	0.000
221	B	223	VAL	0	-0.038	0.000	49.728	0.123	0.123	0.000	0.000	0.000	0.000
222	B	224	LEU	0	-0.018	-0.008	51.131	0.048	0.048	0.000	0.000	0.000	0.000
223	B	225	GLN	0	0.015	0.005	46.216	-0.058	-0.058	0.000	0.000	0.000	0.000
224	B	226	MET	0	-0.042	-0.031	45.857	0.173	0.173	0.000	0.000	0.000	0.000
225	B	227	LYS	1	0.818	0.902	46.795	-5.885	-5.885	0.000	0.000	0.000	0.000
226	B	228	GLN	0	-0.069	-0.011	48.627	-0.098	-0.098	0.000	0.000	0.000	0.000
227	B	229	SER	0	-0.027	-0.010	43.691	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	230	LEU	0	-0.038	-0.016	41.190	0.216	0.216	0.000	0.000	0.000	0.000
229	B	231	ALA	0	0.055	0.027	40.005	-0.098	-0.098	0.000	0.000	0.000	0.000
230	B	232	GLN	0	-0.075	-0.058	35.534	0.242	0.242	0.000	0.000	0.000	0.000
231	B	233	ILE	0	0.029	0.025	39.907	0.062	0.062	0.000	0.000	0.000	0.000
232	B	234	THR	0	-0.089	-0.031	34.657	0.140	0.140	0.000	0.000	0.000	0.000
233	B	235	LEU	0	0.005	0.001	38.048	0.039	0.039	0.000	0.000	0.000	0.000
234	B	236	GLY	0	0.035	0.012	37.050	0.164	0.164	0.000	0.000	0.000	0.000
235	B	237	GLY	0	-0.025	-0.025	37.434	-0.216	-0.216	0.000	0.000	0.000	0.000
236	B	238	THR	0	-0.042	-0.033	38.472	0.059	0.059	0.000	0.000	0.000	0.000
237	B	239	GLU	-1	-0.908	-0.952	41.070	6.955	6.955	0.000	0.000	0.000	0.000
238	B	240	LEU	0	-0.073	-0.040	40.555	-0.135	-0.135	0.000	0.000	0.000	0.000
239	B	241	ASN	0	-0.005	-0.005	44.527	-0.041	-0.041	0.000	0.000	0.000	0.000
240	B	242	LEU	0	0.032	0.017	45.469	-0.014	-0.014	0.000	0.000	0.000	0.000
241	B	243	ASP	-1	-0.796	-0.898	47.648	6.071	6.071	0.000	0.000	0.000	0.000
242	B	244	GLU	-1	-0.849	-0.892	49.798	6.225	6.225	0.000	0.000	0.000	0.000
243	B	245	ILE	0	-0.019	-0.021	43.912	0.012	0.012	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.802	0.904	47.780	-6.207	-6.207	0.000	0.000	0.000	0.000
245	B	247	PHE	0	0.014	0.015	49.624	-0.047	-0.047	0.000	0.000	0.000	0.000
246	B	248	ILE	0	-0.016	-0.017	48.118	-0.044	-0.044	0.000	0.000	0.000	0.000
247	B	249	ALA	0	-0.028	-0.012	47.027	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	250	SER	0	-0.053	-0.055	48.723	0.048	0.048	0.000	0.000	0.000	0.000
249	B	251	GLU	-1	-0.879	-0.908	52.158	5.528	5.528	0.000	0.000	0.000	0.000
250	B	252	ILE	0	-0.068	-0.027	51.777	-0.069	-0.069	0.000	0.000	0.000	0.000
251	B	253	LEU	0	-0.036	-0.032	46.789	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	254	PRO	0	0.025	0.017	48.132	0.131	0.131	0.000	0.000	0.000	0.000
253	B	255	ASP	-1	-0.890	-0.933	48.010	6.193	6.193	0.000	0.000	0.000	0.000
254	B	256	CYS	0	-0.041	0.001	43.227	0.193	0.193	0.000	0.000	0.000	0.000
255	B	257	GLU	-1	-0.816	-0.880	38.738	7.946	7.946	0.000	0.000	0.000	0.000
256	B	258	PHE	0	0.057	0.021	41.650	0.102	0.102	0.000	0.000	0.000	0.000
257	B	259	SER	0	-0.013	-0.004	37.046	0.157	0.157	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.031	0.017	37.825	-0.105	-0.105	0.000	0.000	0.000	0.000
259	B	261	SER	0	-0.030	-0.029	32.260	0.305	0.305	0.000	0.000	0.000	0.000
260	B	262	TYR	0	-0.023	-0.008	33.742	-0.013	-0.013	0.000	0.000	0.000	0.000
261	B	263	GLY	0	-0.008	-0.004	31.318	0.315	0.315	0.000	0.000	0.000	0.000
262	B	264	SER	0	0.036	0.012	28.826	-0.202	-0.202	0.000	0.000	0.000	0.000
263	B	265	THR	0	0.024	0.010	27.571	0.372	0.372	0.000	0.000	0.000	0.000
264	B	266	SER	0	-0.005	-0.010	26.442	0.450	0.450	0.000	0.000	0.000	0.000
265	B	267	ALA	0	0.010	0.001	24.882	0.339	0.339	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.004	0.006	20.009	0.262	0.262	0.000	0.000	0.000	0.000
267	B	269	GLY	0	0.039	0.012	23.416	0.320	0.320	0.000	0.000	0.000	0.000
268	B	270	VAL	0	-0.070	-0.035	25.637	-0.402	-0.402	0.000	0.000	0.000	0.000
269	B	271	SER	0	0.031	0.002	28.112	0.416	0.416	0.000	0.000	0.000	0.000
270	B	272	ARG	1	0.820	0.920	28.633	-10.299	-10.299	0.000	0.000	0.000	0.000
271	B	273	SER	0	0.014	-0.019	32.799	0.025	0.025	0.000	0.000	0.000	0.000
272	B	274	LEU	0	-0.008	0.001	35.743	0.155	0.155	0.000	0.000	0.000	0.000
273	B	275	LEU	0	-0.041	-0.006	38.037	-0.019	-0.019	0.000	0.000	0.000	0.000
274	B	276	ILE	0	0.009	0.006	40.205	-0.102	-0.102	0.000	0.000	0.000	0.000
275	B	277	THR	0	0.008	0.005	43.272	-0.057	-0.057	0.000	0.000	0.000	0.000
276	B	278	SER	0	0.065	0.020	46.601	0.025	0.025	0.000	0.000	0.000	0.000
277	B	279	GLU	-1	-0.940	-0.972	48.716	6.163	6.163	0.000	0.000	0.000	0.000
278	B	280	SER	0	-0.030	-0.007	45.374	0.093	0.093	0.000	0.000	0.000	0.000
279	B	281	GLN	0	-0.017	-0.028	47.251	-0.132	-0.132	0.000	0.000	0.000	0.000
280	B	282	GLN	0	-0.018	-0.009	44.039	-0.039	-0.039	0.000	0.000	0.000	0.000
281	B	283	VAL	0	-0.052	-0.019	40.193	0.053	0.053	0.000	0.000	0.000	0.000
282	B	284	ILE	0	0.030	0.010	38.188	0.119	0.119	0.000	0.000	0.000	0.000
283	B	285	TYR	0	-0.017	-0.035	34.580	0.020	0.020	0.000	0.000	0.000	0.000
284	B	286	ASP	-1	-0.819	-0.859	31.491	9.014	9.014	0.000	0.000	0.000	0.000
285	B	287	SER	0	0.007	-0.033	28.036	-0.059	-0.059	0.000	0.000	0.000	0.000
286	B	288	PHE	0	-0.006	-0.004	19.645	-0.055	-0.055	0.000	0.000	0.000	0.000
287	B	289	SER	0	-0.032	-0.017	23.799	0.664	0.664	0.000	0.000	0.000	0.000
288	B	290	PRO	0	-0.009	-0.013	21.262	0.012	0.012	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.004	-0.014	16.521	0.197	0.197	0.000	0.000	0.000	0.000
290	B	292	ILE	0	-0.014	-0.004	21.658	0.102	0.102	0.000	0.000	0.000	0.000
291	B	293	THR	0	-0.017	0.010	25.043	-0.388	-0.388	0.000	0.000	0.000	0.000
292	B	294	TYR	0	0.015	0.004	28.126	0.092	0.092	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.734	-0.814	31.708	9.051	9.051	0.000	0.000	0.000	0.000
294	B	296	VAL	0	0.007	0.011	34.549	0.027	0.027	0.000	0.000	0.000	0.000
295	B	297	VAL	0	-0.033	-0.007	37.194	-0.098	-0.098	0.000	0.000	0.000	0.000
296	B	298	ASP	-1	-0.711	-0.837	40.167	7.000	7.000	0.000	0.000	0.000	0.000
297	B	299	SER	0	-0.060	-0.049	42.320	0.096	0.096	0.000	0.000	0.000	0.000
298	B	300	ILE	0	-0.077	-0.026	43.884	0.005	0.005	0.000	0.000	0.000	0.000
299	B	301	THR	0	-0.044	-0.061	43.505	0.108	0.108	0.000	0.000	0.000	0.000
300	B	302	ALA	0	0.001	0.016	38.123	0.161	0.161	0.000	0.000	0.000	0.000
301	B	303	GLN	0	-0.040	-0.027	38.522	0.402	0.402	0.000	0.000	0.000	0.000
302	B	304	THR	0	-0.051	-0.056	37.230	-0.044	-0.044	0.000	0.000	0.000	0.000
303	B	305	VAL	0	-0.028	0.007	39.936	-0.119	-0.119	0.000	0.000	0.000	0.000
304	B	306	GLU	-1	-0.856	-0.946	41.980	7.407	7.407	0.000	0.000	0.000	0.000
305	B	307	TYR	0	-0.134	-0.085	37.031	0.016	0.016	0.000	0.000	0.000	0.000
306	B	308	GLY	0	-0.006	-0.002	43.429	-0.169	-0.169	0.000	0.000	0.000	0.000
307	B	309	GLU	-1	-0.881	-0.930	45.064	6.722	6.722	0.000	0.000	0.000	0.000
308	B	310	ARG	1	0.776	0.875	43.415	-6.925	-6.925	0.000	0.000	0.000	0.000
309	B	311	GLY	0	0.041	0.020	42.406	-0.114	-0.114	0.000	0.000	0.000	0.000
310	B	312	ASN	0	0.011	0.010	39.284	-0.096	-0.096	0.000	0.000	0.000	0.000
311	B	313	VAL	0	0.004	0.003	34.345	0.103	0.103	0.000	0.000	0.000	0.000
312	B	314	ILE	0	-0.032	-0.001	32.261	0.084	0.084	0.000	0.000	0.000	0.000
313	B	315	VAL	0	-0.013	-0.010	28.104	0.051	0.051	0.000	0.000	0.000	0.000
314	B	316	THR	0	-0.080	-0.033	26.246	0.273	0.273	0.000	0.000	0.000	0.000
315	B	317	HIS	0	0.030	0.038	19.658	0.605	0.605	0.000	0.000	0.000	0.000
316	B	318	LEU	0	-0.016	-0.008	18.668	0.177	0.177	0.000	0.000	0.000	0.000
317	B	319	SER	0	0.019	-0.013	16.724	0.272	0.272	0.000	0.000	0.000	0.000
318	B	320	PRO	0	0.060	0.020	11.312	-0.031	-0.031	0.000	0.000	0.000	0.000
319	B	321	TRP	0	0.039	0.021	11.864	0.757	0.757	0.000	0.000	0.000	0.000
320	B	322	ALA	0	0.014	0.010	14.643	-0.092	-0.092	0.000	0.000	0.000	0.000
321	B	323	PHE	0	-0.006	-0.011	17.740	-0.119	-0.119	0.000	0.000	0.000	0.000
322	B	324	TYR	0	0.033	0.012	20.196	-0.011	-0.011	0.000	0.000	0.000	0.000
323	B	325	PRO	0	0.003	0.013	23.553	-0.375	-0.375	0.000	0.000	0.000	0.000
324	B	326	ARG	1	0.820	0.881	26.175	-10.099	-10.099	0.000	0.000	0.000	0.000
325	B	327	VAL	0	-0.008	0.011	27.998	-0.287	-0.287	0.000	0.000	0.000	0.000
326	B	328	ALA	0	0.017	0.003	30.741	-0.192	-0.192	0.000	0.000	0.000	0.000
327	B	329	GLU	-1	-0.849	-0.905	31.113	10.048	10.048	0.000	0.000	0.000	0.000
328	B	330	ARG	1	0.877	0.931	35.015	-8.382	-8.382	0.000	0.000	0.000	0.000
329	B	331	ASP	-1	-0.797	-0.868	37.291	8.167	8.167	0.000	0.000	0.000	0.000
330	B	332	THR	0	0.008	0.010	39.604	0.023	0.023	0.000	0.000	0.000	0.000
331	B	333	ALA	0	0.016	-0.010	38.892	0.018	0.018	0.000	0.000	0.000	0.000
332	B	334	ILE	0	0.004	0.015	40.899	-0.052	-0.052	0.000	0.000	0.000	0.000
333	B	335	ARG	1	0.817	0.888	37.306	-7.949	-7.949	0.000	0.000	0.000	0.000
334	B	336	LEU	0	0.013	-0.009	38.984	-0.220	-0.220	0.000	0.000	0.000	0.000
335	B	337	PRO	0	0.031	0.008	37.910	0.251	0.251	0.000	0.000	0.000	0.000
336	B	338	GLY	0	0.026	0.010	34.149	-0.029	-0.029	0.000	0.000	0.000	0.000
337	B	339	VAL	0	-0.052	-0.025	32.711	-0.159	-0.159	0.000	0.000	0.000	0.000
338	B	340	SER	0	-0.010	0.002	31.661	-0.332	-0.332	0.000	0.000	0.000	0.000
339	B	341	GLY	0	-0.009	-0.007	30.400	0.144	0.144	0.000	0.000	0.000	0.000
340	B	342	PHE	0	-0.018	-0.006	26.942	0.047	0.047	0.000	0.000	0.000	0.000
341	B	343	ALA	0	0.057	0.042	27.585	-0.341	-0.341	0.000	0.000	0.000	0.000
342	B	344	GLY	0	0.009	0.014	29.161	0.261	0.261	0.000	0.000	0.000	0.000
343	B	345	ASP	-1	-0.809	-0.865	31.154	8.601	8.601	0.000	0.000	0.000	0.000
344	B	346	ARG	1	0.819	0.883	33.523	-8.272	-8.272	0.000	0.000	0.000	0.000
345	B	347	LEU	0	-0.018	-0.002	34.582	-0.177	-0.177	0.000	0.000	0.000	0.000
346	B	348	ALA	0	0.007	-0.003	37.360	0.010	0.010	0.000	0.000	0.000	0.000
347	B	349	ASP	-1	-0.792	-0.876	40.529	7.091	7.091	0.000	0.000	0.000	0.000
348	B	350	ILE	0	-0.003	0.006	37.513	-0.075	-0.075	0.000	0.000	0.000	0.000
349	B	351	GLU	-1	-0.876	-0.925	40.933	6.734	6.734	0.000	0.000	0.000	0.000
350	B	352	PRO	0	-0.016	-0.002	41.728	0.134	0.134	0.000	0.000	0.000	0.000
351	B	353	LEU	0	-0.081	-0.037	40.424	-0.239	-0.239	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)