FMO DATABASE

FMODB ID: KGMZ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5573454.451022
FMO2-HF: Nuclear repulsion	5436791.762362
FMO2-HF: Total energy	-136662.68866
FMO2-MP2: Total energy	-137064.451967

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.
73.974	78.703	0.683	-2.259	-3.154	0.023

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 : -0.960 / q_NPA : -0.993

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	0.028	0.018	2.716	-19.645	-15.142	0.684	-2.230	-2.958	0.023
4	B	6	LEU	0	0.014	-0.001	4.338	-6.581	-6.355	-0.001	-0.029	-0.196	0.000
5	B	7	GLU	-1	-0.929	-0.962	5.604	26.609	26.609	0.000	0.000	0.000	0.000
6	B	8	ILE	0	0.016	0.005	7.043	-4.026	-4.026	0.000	0.000	0.000	0.000
7	B	9	ASP	-1	-0.884	-0.954	8.547	26.030	26.030	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.060	-0.024	10.071	-2.651	-2.651	0.000	0.000	0.000	0.000
9	B	11	VAL	0	-0.002	0.002	11.733	-2.053	-2.053	0.000	0.000	0.000	0.000
10	B	12	MET	0	-0.010	0.000	12.961	-1.972	-1.972	0.000	0.000	0.000	0.000
11	B	13	LYS	1	0.973	0.989	14.455	-17.548	-17.548	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.010	-0.005	16.010	-1.094	-1.094	0.000	0.000	0.000	0.000
13	B	15	ALA	0	0.001	0.007	17.790	-0.949	-0.949	0.000	0.000	0.000	0.000
14	B	16	GLN	0	-0.051	-0.020	18.907	-0.326	-0.326	0.000	0.000	0.000	0.000
15	B	17	ILE	0	-0.068	-0.041	19.995	-0.661	-0.661	0.000	0.000	0.000	0.000
16	B	18	ASN	0	-0.018	-0.010	22.520	-0.314	-0.314	0.000	0.000	0.000	0.000
17	B	19	ASP	-1	-0.849	-0.899	20.445	13.434	13.434	0.000	0.000	0.000	0.000
18	B	20	THR	0	0.018	-0.014	21.120	0.608	0.608	0.000	0.000	0.000	0.000
19	B	21	ASN	0	0.017	-0.004	22.240	0.344	0.344	0.000	0.000	0.000	0.000
20	B	22	ASN	0	-0.067	-0.047	18.406	0.274	0.274	0.000	0.000	0.000	0.000
21	B	23	PHE	0	0.003	0.016	17.598	0.988	0.988	0.000	0.000	0.000	0.000
22	B	24	VAL	0	0.021	0.001	17.907	0.749	0.749	0.000	0.000	0.000	0.000
23	B	25	GLN	0	0.021	0.014	19.393	0.205	0.205	0.000	0.000	0.000	0.000
24	B	26	ALA	0	-0.010	-0.011	13.906	0.488	0.488	0.000	0.000	0.000	0.000
25	B	27	LEU	0	0.021	0.018	14.057	1.603	1.603	0.000	0.000	0.000	0.000
26	B	28	MET	0	0.013	0.026	15.986	0.183	0.183	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.882	0.942	12.131	-20.971	-20.971	0.000	0.000	0.000	0.000
28	B	30	TRP	0	-0.005	0.020	7.302	0.888	0.888	0.000	0.000	0.000	0.000
29	B	31	HIS	0	-0.002	-0.015	12.570	1.168	1.168	0.000	0.000	0.000	0.000
30	B	32	PHE	0	-0.038	-0.023	15.119	-0.512	-0.512	0.000	0.000	0.000	0.000
31	B	33	SER	0	-0.061	-0.032	11.431	-1.031	-1.031	0.000	0.000	0.000	0.000
32	B	34	LYS	1	0.936	0.955	12.736	-17.454	-17.454	0.000	0.000	0.000	0.000
33	B	35	GLU	-1	-0.897	-0.942	7.390	26.125	26.125	0.000	0.000	0.000	0.000
34	B	36	THR	0	0.017	-0.015	6.846	2.802	2.802	0.000	0.000	0.000	0.000
35	B	37	GLY	0	0.042	0.041	8.983	-0.548	-0.548	0.000	0.000	0.000	0.000
36	B	38	SER	0	0.004	0.016	11.975	1.068	1.068	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.021	-0.006	13.987	-0.948	-0.948	0.000	0.000	0.000	0.000
38	B	40	PHE	0	-0.017	-0.006	16.755	-0.936	-0.936	0.000	0.000	0.000	0.000
39	B	41	TRP	0	0.004	-0.020	17.719	-1.138	-1.138	0.000	0.000	0.000	0.000
40	B	42	LEU	0	-0.027	-0.008	13.578	-0.781	-0.781	0.000	0.000	0.000	0.000
41	B	43	GLY	0	-0.050	-0.019	18.186	-0.597	-0.597	0.000	0.000	0.000	0.000
42	B	44	MET	0	-0.032	-0.004	21.320	-0.944	-0.944	0.000	0.000	0.000	0.000
43	B	45	ARG	1	0.844	0.920	18.521	-15.817	-15.817	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.902	-0.963	22.465	13.080	13.080	0.000	0.000	0.000	0.000
45	B	47	GLN	0	-0.055	-0.016	25.595	-0.434	-0.434	0.000	0.000	0.000	0.000
46	B	48	LEU	0	-0.033	0.003	23.935	-0.335	-0.335	0.000	0.000	0.000	0.000
47	B	49	ASN	0	-0.048	-0.022	28.004	-0.086	-0.086	0.000	0.000	0.000	0.000
48	B	50	PHE	0	-0.001	-0.019	25.553	-0.221	-0.221	0.000	0.000	0.000	0.000
49	B	51	ASP	-1	-0.773	-0.877	22.745	14.301	14.301	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.021	0.010	20.968	-0.065	-0.065	0.000	0.000	0.000	0.000
51	B	53	ILE	0	-0.044	-0.022	17.122	0.184	0.184	0.000	0.000	0.000	0.000
52	B	54	LYS	1	0.807	0.898	20.928	-13.721	-13.721	0.000	0.000	0.000	0.000
53	B	55	ASP	-1	-0.831	-0.913	24.225	11.029	11.029	0.000	0.000	0.000	0.000
54	B	56	VAL	0	0.001	0.009	23.420	-0.309	-0.309	0.000	0.000	0.000	0.000
55	B	57	LYS	1	0.762	0.872	23.260	-12.390	-12.390	0.000	0.000	0.000	0.000
56	B	58	THR	0	-0.047	-0.041	24.494	0.234	0.234	0.000	0.000	0.000	0.000
57	B	59	ILE	0	0.061	0.013	23.967	0.115	0.115	0.000	0.000	0.000	0.000
58	B	60	ASN	0	0.004	0.004	26.768	-0.088	-0.088	0.000	0.000	0.000	0.000
59	B	61	ASP	-1	-0.715	-0.837	27.162	10.823	10.823	0.000	0.000	0.000	0.000
60	B	62	LEU	0	-0.003	-0.003	23.540	0.022	0.022	0.000	0.000	0.000	0.000
61	B	63	ARG	1	0.813	0.892	27.627	-8.994	-8.994	0.000	0.000	0.000	0.000
62	B	64	GLN	0	-0.084	-0.024	28.708	-0.423	-0.423	0.000	0.000	0.000	0.000
63	B	65	PHE	0	-0.009	-0.002	22.866	-0.021	-0.021	0.000	0.000	0.000	0.000
64	B	66	SER	0	-0.012	-0.004	28.568	-0.447	-0.447	0.000	0.000	0.000	0.000
65	B	67	ASP	-1	-0.729	-0.848	28.505	10.881	10.881	0.000	0.000	0.000	0.000
66	B	68	ILE	0	0.020	0.003	24.643	-0.310	-0.310	0.000	0.000	0.000	0.000
67	B	69	SER	0	-0.004	-0.034	28.224	0.172	0.172	0.000	0.000	0.000	0.000
68	B	70	HIS	0	-0.058	-0.041	29.695	-0.027	-0.027	0.000	0.000	0.000	0.000
69	B	71	CYS	0	-0.008	0.001	26.846	-0.171	-0.171	0.000	0.000	0.000	0.000
70	B	72	LEU	0	0.008	0.001	24.582	0.010	0.010	0.000	0.000	0.000	0.000
71	B	73	ARG	1	0.858	0.946	27.510	-9.618	-9.618	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.011	-0.019	29.105	0.026	0.026	0.000	0.000	0.000	0.000
73	B	75	GLU	-1	-0.837	-0.892	22.696	13.702	13.702	0.000	0.000	0.000	0.000
74	B	76	PRO	0	-0.013	-0.004	22.088	0.010	0.010	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.056	0.015	21.437	0.553	0.553	0.000	0.000	0.000	0.000
76	B	78	ALA	0	-0.010	-0.007	17.966	0.702	0.702	0.000	0.000	0.000	0.000
77	B	79	ASN	0	-0.027	-0.027	16.818	1.687	1.687	0.000	0.000	0.000	0.000
78	B	80	LEU	0	-0.041	-0.010	17.724	0.270	0.270	0.000	0.000	0.000	0.000
79	B	81	VAL	0	-0.018	-0.007	12.326	0.231	0.231	0.000	0.000	0.000	0.000
80	B	82	PRO	0	-0.014	-0.011	11.294	0.132	0.132	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.076	-0.046	8.421	-0.747	-0.747	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.000	0.007	6.121	4.177	4.177	0.000	0.000	0.000	0.000
83	B	85	LEU	0	-0.082	-0.037	6.277	3.908	3.908	0.000	0.000	0.000	0.000
84	B	86	PRO	0	0.055	0.039	5.349	2.086	2.086	0.000	0.000	0.000	0.000
85	B	87	ALA	0	0.009	-0.007	6.021	-5.534	-5.534	0.000	0.000	0.000	0.000
86	B	88	ASP	-1	-0.981	-0.989	7.269	32.146	32.146	0.000	0.000	0.000	0.000
87	B	89	SER	0	-0.044	-0.013	10.033	-3.307	-3.307	0.000	0.000	0.000	0.000
88	B	90	HIS	0	0.014	0.007	11.606	-1.318	-1.318	0.000	0.000	0.000	0.000
89	B	91	PRO	0	-0.046	-0.013	14.935	-0.551	-0.551	0.000	0.000	0.000	0.000
90	B	92	GLN	0	-0.043	-0.005	17.340	-1.525	-1.525	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.000	-0.005	20.955	0.142	0.142	0.000	0.000	0.000	0.000
92	B	94	TYR	0	-0.045	-0.042	22.342	-0.784	-0.784	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.796	-0.885	26.316	10.466	10.466	0.000	0.000	0.000	0.000
94	B	96	SER	0	-0.036	-0.031	29.401	-0.206	-0.206	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.017	-0.001	32.090	0.020	0.020	0.000	0.000	0.000	0.000
96	B	98	GLY	0	0.055	0.031	35.149	-0.109	-0.109	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.076	-0.036	36.649	0.184	0.184	0.000	0.000	0.000	0.000
98	B	100	THR	0	0.052	0.027	39.441	-0.156	-0.156	0.000	0.000	0.000	0.000
99	B	101	GLY	0	0.000	-0.023	37.199	0.171	0.171	0.000	0.000	0.000	0.000
100	B	102	ALA	0	-0.037	-0.016	35.973	-0.198	-0.198	0.000	0.000	0.000	0.000
101	B	103	PRO	0	-0.036	0.025	31.891	-0.078	-0.078	0.000	0.000	0.000	0.000
102	B	104	LYS	1	0.863	0.931	29.043	-10.489	-10.489	0.000	0.000	0.000	0.000
103	B	105	TYR	0	0.000	0.001	25.883	-0.126	-0.126	0.000	0.000	0.000	0.000
104	B	106	VAL	0	0.008	0.000	23.261	0.172	0.172	0.000	0.000	0.000	0.000
105	B	107	VAL	0	0.023	0.008	17.654	-0.259	-0.259	0.000	0.000	0.000	0.000
106	B	108	ALA	0	-0.037	-0.019	19.035	0.032	0.032	0.000	0.000	0.000	0.000
107	B	109	TYR	0	0.091	0.030	13.950	-0.190	-0.190	0.000	0.000	0.000	0.000
108	B	110	ASP	-1	-0.786	-0.898	16.506	16.130	16.130	0.000	0.000	0.000	0.000
109	B	111	ALA	0	0.055	0.038	13.404	-0.558	-0.558	0.000	0.000	0.000	0.000
110	B	112	TRP	0	-0.052	-0.028	15.445	-0.467	-0.467	0.000	0.000	0.000	0.000
111	B	113	ILE	0	0.004	-0.004	17.656	-0.935	-0.935	0.000	0.000	0.000	0.000
112	B	114	GLU	-1	-0.883	-0.952	16.901	16.733	16.733	0.000	0.000	0.000	0.000
113	B	115	ALA	0	0.001	0.017	17.707	-0.701	-0.701	0.000	0.000	0.000	0.000
114	B	116	LEU	0	-0.010	0.004	19.745	-0.765	-0.765	0.000	0.000	0.000	0.000
115	B	117	ILE	0	-0.018	-0.010	22.955	-0.803	-0.803	0.000	0.000	0.000	0.000
116	B	118	SER	0	-0.011	-0.016	21.385	-0.614	-0.614	0.000	0.000	0.000	0.000
117	B	119	TRP	0	0.004	0.034	23.798	-0.430	-0.430	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.901	0.971	25.409	-10.743	-10.743	0.000	0.000	0.000	0.000
119	B	121	MET	0	-0.029	-0.023	27.517	-0.582	-0.582	0.000	0.000	0.000	0.000
120	B	122	SER	0	0.001	-0.012	27.307	-0.330	-0.330	0.000	0.000	0.000	0.000
121	B	123	GLY	0	0.033	0.003	28.896	-0.175	-0.175	0.000	0.000	0.000	0.000
122	B	124	TYR	0	-0.074	-0.064	30.892	-0.165	-0.165	0.000	0.000	0.000	0.000
123	B	125	GLN	0	0.023	0.030	28.473	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	126	HIS	0	-0.038	-0.019	30.578	-0.536	-0.536	0.000	0.000	0.000	0.000
125	B	127	ARG	1	0.843	0.902	34.663	-8.674	-8.674	0.000	0.000	0.000	0.000
126	B	128	PRO	0	-0.003	-0.003	37.282	0.077	0.077	0.000	0.000	0.000	0.000
127	B	129	GLY	0	-0.027	-0.011	39.420	-0.044	-0.044	0.000	0.000	0.000	0.000
128	B	130	ARG	1	0.871	0.953	33.736	-9.201	-9.201	0.000	0.000	0.000	0.000
129	B	131	PRO	0	0.062	0.050	38.045	-0.028	-0.028	0.000	0.000	0.000	0.000
130	B	132	SER	0	0.034	0.013	35.632	0.202	0.202	0.000	0.000	0.000	0.000
131	B	133	GLY	0	0.038	0.012	35.909	-0.310	-0.310	0.000	0.000	0.000	0.000
132	B	134	ASN	0	-0.011	-0.001	35.621	0.483	0.483	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.017	0.011	33.984	-0.120	-0.120	0.000	0.000	0.000	0.000
134	B	136	LEU	0	0.003	0.020	36.215	0.091	0.091	0.000	0.000	0.000	0.000
135	B	137	ALA	0	0.007	-0.012	34.430	-0.076	-0.076	0.000	0.000	0.000	0.000
136	B	138	ALA	0	-0.020	-0.004	36.343	0.063	0.063	0.000	0.000	0.000	0.000
137	B	139	ILE	0	-0.051	-0.039	33.021	-0.097	-0.097	0.000	0.000	0.000	0.000
138	B	140	PRO	0	0.000	-0.007	34.264	0.070	0.070	0.000	0.000	0.000	0.000
139	B	141	THR	0	0.085	0.036	31.391	0.284	0.284	0.000	0.000	0.000	0.000
140	B	142	GLY	0	0.012	0.017	31.688	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	143	PRO	0	0.056	0.021	29.084	0.316	0.316	0.000	0.000	0.000	0.000
142	B	144	HIS	0	-0.029	-0.020	28.952	0.163	0.163	0.000	0.000	0.000	0.000
143	B	145	ILE	0	0.081	0.048	23.151	-0.075	-0.075	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.001	-0.002	27.298	0.142	0.142	0.000	0.000	0.000	0.000
145	B	147	GLY	0	0.030	0.019	29.918	-0.094	-0.094	0.000	0.000	0.000	0.000
146	B	148	ALA	0	0.024	0.021	24.352	-0.094	-0.094	0.000	0.000	0.000	0.000
147	B	149	ILE	0	0.017	0.008	25.002	0.087	0.087	0.000	0.000	0.000	0.000
148	B	150	ASN	0	-0.042	-0.046	26.587	-0.187	-0.187	0.000	0.000	0.000	0.000
149	B	151	LYS	1	0.975	0.997	25.452	-12.147	-12.147	0.000	0.000	0.000	0.000
150	B	152	GLU	-1	-0.758	-0.863	22.685	13.278	13.278	0.000	0.000	0.000	0.000
151	B	153	ARG	1	0.903	0.942	25.693	-9.416	-9.416	0.000	0.000	0.000	0.000
152	B	154	ALA	0	-0.032	-0.024	28.503	-0.175	-0.175	0.000	0.000	0.000	0.000
153	B	155	LEU	0	0.016	0.018	24.046	-0.285	-0.285	0.000	0.000	0.000	0.000
154	B	156	ARG	1	0.742	0.842	21.725	-13.318	-13.318	0.000	0.000	0.000	0.000
155	B	157	LEU	0	-0.065	-0.018	28.412	-0.153	-0.153	0.000	0.000	0.000	0.000
156	B	158	GLY	0	0.019	0.012	31.193	-0.356	-0.356	0.000	0.000	0.000	0.000
157	B	159	GLY	0	0.001	0.001	32.536	-0.333	-0.333	0.000	0.000	0.000	0.000
158	B	160	MET	0	-0.040	-0.017	32.134	0.316	0.316	0.000	0.000	0.000	0.000
159	B	161	PHE	0	0.009	-0.003	31.158	-0.148	-0.148	0.000	0.000	0.000	0.000
160	B	162	PHE	0	0.005	0.002	33.212	-0.008	-0.008	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.003	-0.008	34.625	0.168	0.168	0.000	0.000	0.000	0.000
162	B	164	ILE	0	-0.027	-0.011	36.675	-0.207	-0.207	0.000	0.000	0.000	0.000
163	B	165	ASP	-1	-0.892	-0.936	38.037	8.388	8.388	0.000	0.000	0.000	0.000
164	B	166	ILE	0	-0.013	-0.022	37.900	-0.241	-0.241	0.000	0.000	0.000	0.000
165	B	167	ASP	-1	-0.829	-0.914	38.423	8.377	8.377	0.000	0.000	0.000	0.000
166	B	168	PRO	0	-0.017	-0.014	36.426	-0.192	-0.192	0.000	0.000	0.000	0.000
167	B	169	ARG	1	0.793	0.862	32.760	-9.665	-9.665	0.000	0.000	0.000	0.000
168	B	170	TRP	0	0.024	0.028	40.339	-0.144	-0.144	0.000	0.000	0.000	0.000
169	B	171	VAL	0	0.023	0.022	43.119	-0.178	-0.178	0.000	0.000	0.000	0.000
170	B	172	LYS	1	0.920	0.950	39.218	-8.222	-8.222	0.000	0.000	0.000	0.000
171	B	173	ARG	1	0.912	0.951	43.999	-7.257	-7.257	0.000	0.000	0.000	0.000
172	B	174	SER	0	0.029	0.015	45.736	-0.115	-0.115	0.000	0.000	0.000	0.000
173	B	175	LEU	0	-0.028	-0.024	45.900	-0.150	-0.150	0.000	0.000	0.000	0.000
174	B	176	SER	0	-0.044	-0.017	46.912	-0.067	-0.067	0.000	0.000	0.000	0.000
175	B	177	GLU	-1	-0.929	-0.948	49.046	6.578	6.578	0.000	0.000	0.000	0.000
176	B	178	GLY	0	-0.007	0.001	51.816	-0.137	-0.137	0.000	0.000	0.000	0.000
177	B	179	ASP	-1	-0.806	-0.866	52.500	5.930	5.930	0.000	0.000	0.000	0.000
178	B	180	THR	0	0.026	-0.021	52.812	0.072	0.072	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.025	-0.004	54.463	0.000	0.000	0.000	0.000	0.000	0.000
180	B	182	THR	0	-0.029	-0.043	50.010	0.009	0.009	0.000	0.000	0.000	0.000
181	B	183	VAL	0	0.016	0.014	49.048	0.098	0.098	0.000	0.000	0.000	0.000
182	B	184	ARG	1	0.946	0.999	50.264	-5.549	-5.549	0.000	0.000	0.000	0.000
183	B	185	LYS	1	0.968	0.972	52.246	-6.084	-6.084	0.000	0.000	0.000	0.000
184	B	186	TYR	0	0.044	0.018	43.231	0.083	0.083	0.000	0.000	0.000	0.000
185	B	187	THR	0	0.002	-0.023	47.537	0.150	0.150	0.000	0.000	0.000	0.000
186	B	188	HIS	0	-0.010	-0.012	48.359	0.068	0.068	0.000	0.000	0.000	0.000
187	B	189	HIS	0	0.025	0.036	44.313	-0.137	-0.137	0.000	0.000	0.000	0.000
188	B	190	LEU	0	-0.034	-0.013	42.755	0.103	0.103	0.000	0.000	0.000	0.000
189	B	191	VAL	0	-0.014	-0.004	45.600	0.083	0.083	0.000	0.000	0.000	0.000
190	B	192	ASP	-1	-0.825	-0.897	47.981	6.257	6.257	0.000	0.000	0.000	0.000
191	B	193	GLN	0	-0.018	-0.001	42.805	0.123	0.123	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.010	-0.013	42.649	0.090	0.090	0.000	0.000	0.000	0.000
193	B	195	GLN	0	0.007	-0.004	44.799	0.040	0.040	0.000	0.000	0.000	0.000
194	B	196	ASN	0	-0.063	-0.037	46.825	-0.084	-0.084	0.000	0.000	0.000	0.000
195	B	197	THR	0	0.034	0.015	40.915	-0.060	-0.060	0.000	0.000	0.000	0.000
196	B	198	LEU	0	-0.020	-0.014	43.650	0.037	0.037	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.025	0.004	45.702	-0.020	-0.020	0.000	0.000	0.000	0.000
198	B	200	ASN	0	-0.067	-0.032	46.506	-0.135	-0.135	0.000	0.000	0.000	0.000
199	B	201	GLN	0	-0.082	-0.038	41.904	0.212	0.212	0.000	0.000	0.000	0.000
200	B	202	ASP	-1	-0.768	-0.837	42.827	7.286	7.286	0.000	0.000	0.000	0.000
201	B	203	ILE	0	-0.023	-0.006	39.615	0.259	0.259	0.000	0.000	0.000	0.000
202	B	204	ARG	1	0.792	0.880	38.760	-7.727	-7.727	0.000	0.000	0.000	0.000
203	B	205	PHE	0	-0.028	-0.014	36.257	-0.055	-0.055	0.000	0.000	0.000	0.000
204	B	206	LEU	0	0.028	0.018	38.640	0.072	0.072	0.000	0.000	0.000	0.000
205	B	207	VAL	0	-0.040	-0.016	34.772	0.049	0.049	0.000	0.000	0.000	0.000
206	B	208	THR	0	0.046	0.015	38.155	-0.082	-0.082	0.000	0.000	0.000	0.000
207	B	209	THR	0	0.020	0.008	40.259	0.073	0.073	0.000	0.000	0.000	0.000
208	B	210	PRO	0	0.084	0.036	42.654	-0.117	-0.117	0.000	0.000	0.000	0.000
209	B	211	PRO	0	0.002	-0.001	45.278	-0.145	-0.145	0.000	0.000	0.000	0.000
210	B	212	VAL	0	0.007	0.013	44.117	-0.142	-0.142	0.000	0.000	0.000	0.000
211	B	213	LEU	0	0.029	0.014	45.474	-0.113	-0.113	0.000	0.000	0.000	0.000
212	B	214	ARG	1	0.898	0.924	47.390	-6.508	-6.508	0.000	0.000	0.000	0.000
213	B	215	GLU	-1	-0.839	-0.919	50.405	5.839	5.839	0.000	0.000	0.000	0.000
214	B	216	LEU	0	0.011	0.002	46.398	-0.106	-0.106	0.000	0.000	0.000	0.000
215	B	217	LEU	0	0.004	-0.006	50.019	-0.093	-0.093	0.000	0.000	0.000	0.000
216	B	218	LYS	1	0.761	0.888	52.673	-6.000	-6.000	0.000	0.000	0.000	0.000
217	B	219	ARG	1	0.774	0.866	52.395	-6.268	-6.268	0.000	0.000	0.000	0.000
218	B	220	PRO	0	0.025	0.009	54.675	0.084	0.084	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.842	-0.923	53.938	5.934	5.934	0.000	0.000	0.000	0.000
220	B	222	VAL	0	0.054	0.022	49.522	0.086	0.086	0.000	0.000	0.000	0.000
221	B	223	VAL	0	-0.026	0.002	50.861	0.119	0.119	0.000	0.000	0.000	0.000
222	B	224	LEU	0	-0.034	-0.016	52.088	0.054	0.054	0.000	0.000	0.000	0.000
223	B	225	GLN	0	0.018	0.015	47.414	-0.055	-0.055	0.000	0.000	0.000	0.000
224	B	226	MET	0	-0.022	-0.026	46.897	0.167	0.167	0.000	0.000	0.000	0.000
225	B	227	LYS	1	0.925	0.964	47.880	-5.740	-5.740	0.000	0.000	0.000	0.000
226	B	228	GLN	0	-0.056	-0.002	49.498	-0.097	-0.097	0.000	0.000	0.000	0.000
227	B	229	SER	0	-0.022	-0.014	44.722	0.018	0.018	0.000	0.000	0.000	0.000
228	B	230	LEU	0	-0.041	-0.017	42.251	0.213	0.213	0.000	0.000	0.000	0.000
229	B	231	ALA	0	0.025	0.012	40.562	-0.087	-0.087	0.000	0.000	0.000	0.000
230	B	232	GLN	0	-0.060	-0.045	36.772	0.239	0.239	0.000	0.000	0.000	0.000
231	B	233	ILE	0	0.031	0.024	40.621	0.075	0.075	0.000	0.000	0.000	0.000
232	B	234	THR	0	-0.096	-0.042	35.491	0.139	0.139	0.000	0.000	0.000	0.000
233	B	235	LEU	0	0.015	0.003	38.837	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	236	GLY	0	0.018	0.007	37.833	0.152	0.152	0.000	0.000	0.000	0.000
235	B	237	GLY	0	-0.031	-0.026	37.880	-0.216	-0.216	0.000	0.000	0.000	0.000
236	B	238	THR	0	-0.012	-0.010	38.969	0.006	0.006	0.000	0.000	0.000	0.000
237	B	239	GLU	-1	-0.929	-0.958	41.519	6.975	6.975	0.000	0.000	0.000	0.000
238	B	240	LEU	0	-0.049	-0.019	41.628	-0.123	-0.123	0.000	0.000	0.000	0.000
239	B	241	ASN	0	0.018	0.017	45.403	-0.078	-0.078	0.000	0.000	0.000	0.000
240	B	242	LEU	0	0.029	0.007	46.330	0.000	0.000	0.000	0.000	0.000	0.000
241	B	243	ASP	-1	-0.802	-0.897	48.651	6.054	6.054	0.000	0.000	0.000	0.000
242	B	244	GLU	-1	-0.877	-0.916	50.475	6.312	6.312	0.000	0.000	0.000	0.000
243	B	245	ILE	0	-0.008	-0.019	44.705	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.867	0.936	48.699	-6.221	-6.221	0.000	0.000	0.000	0.000
245	B	247	PHE	0	0.006	0.014	50.515	-0.062	-0.062	0.000	0.000	0.000	0.000
246	B	248	ILE	0	-0.040	-0.027	49.035	-0.038	-0.038	0.000	0.000	0.000	0.000
247	B	249	ALA	0	-0.023	-0.014	47.981	-0.023	-0.023	0.000	0.000	0.000	0.000
248	B	250	SER	0	-0.032	-0.040	49.693	0.034	0.034	0.000	0.000	0.000	0.000
249	B	251	GLU	-1	-0.887	-0.908	52.991	5.564	5.564	0.000	0.000	0.000	0.000
250	B	252	ILE	0	-0.108	-0.050	52.601	-0.072	-0.072	0.000	0.000	0.000	0.000
251	B	253	LEU	0	-0.077	-0.066	47.550	0.001	0.001	0.000	0.000	0.000	0.000
252	B	254	PRO	0	0.041	0.028	49.235	0.124	0.124	0.000	0.000	0.000	0.000
253	B	255	ASP	-1	-0.939	-0.958	48.532	6.292	6.292	0.000	0.000	0.000	0.000
254	B	256	CYS	0	-0.048	-0.003	44.330	0.209	0.209	0.000	0.000	0.000	0.000
255	B	257	GLU	-1	-0.818	-0.887	40.091	7.941	7.941	0.000	0.000	0.000	0.000
256	B	258	PHE	0	0.044	0.011	42.250	0.144	0.144	0.000	0.000	0.000	0.000
257	B	259	SER	0	-0.013	-0.007	38.016	0.128	0.128	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.019	0.014	38.842	-0.062	-0.062	0.000	0.000	0.000	0.000
259	B	261	SER	0	-0.043	-0.040	33.434	0.318	0.318	0.000	0.000	0.000	0.000
260	B	262	TYR	0	-0.060	-0.052	34.284	-0.132	-0.132	0.000	0.000	0.000	0.000
261	B	263	GLY	0	-0.027	-0.012	31.680	0.328	0.328	0.000	0.000	0.000	0.000
262	B	264	SER	0	0.057	0.019	29.141	-0.205	-0.205	0.000	0.000	0.000	0.000
263	B	265	THR	0	0.015	-0.015	28.186	0.421	0.421	0.000	0.000	0.000	0.000
264	B	266	SER	0	-0.023	-0.018	27.080	0.468	0.468	0.000	0.000	0.000	0.000
265	B	267	ALA	0	0.015	0.002	25.406	0.395	0.395	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.021	0.002	20.840	0.308	0.308	0.000	0.000	0.000	0.000
267	B	269	GLY	0	0.056	0.015	24.024	0.413	0.413	0.000	0.000	0.000	0.000
268	B	270	VAL	0	-0.035	-0.012	26.372	-0.436	-0.436	0.000	0.000	0.000	0.000
269	B	271	SER	0	0.017	0.030	28.880	0.296	0.296	0.000	0.000	0.000	0.000
270	B	272	ARG	1	0.875	0.952	29.614	-10.372	-10.372	0.000	0.000	0.000	0.000
271	B	273	SER	0	0.028	0.003	33.702	0.020	0.020	0.000	0.000	0.000	0.000
272	B	274	LEU	0	-0.036	-0.014	36.927	0.127	0.127	0.000	0.000	0.000	0.000
273	B	275	LEU	0	-0.026	-0.007	39.015	-0.047	-0.047	0.000	0.000	0.000	0.000
274	B	276	ILE	0	0.002	0.004	41.179	-0.083	-0.083	0.000	0.000	0.000	0.000
275	B	277	THR	0	0.006	0.000	44.356	-0.074	-0.074	0.000	0.000	0.000	0.000
276	B	278	SER	0	0.070	0.019	47.505	0.010	0.010	0.000	0.000	0.000	0.000
277	B	279	GLU	-1	-0.974	-0.985	49.615	6.153	6.153	0.000	0.000	0.000	0.000
278	B	280	SER	0	-0.039	-0.003	46.267	0.107	0.107	0.000	0.000	0.000	0.000
279	B	281	GLN	0	-0.018	-0.025	47.840	-0.152	-0.152	0.000	0.000	0.000	0.000
280	B	282	GLN	0	-0.030	-0.017	44.668	-0.021	-0.021	0.000	0.000	0.000	0.000
281	B	283	VAL	0	-0.053	-0.021	40.748	0.069	0.069	0.000	0.000	0.000	0.000
282	B	284	ILE	0	0.027	0.006	38.643	0.091	0.091	0.000	0.000	0.000	0.000
283	B	285	TYR	0	-0.008	-0.029	35.158	0.062	0.062	0.000	0.000	0.000	0.000
284	B	286	ASP	-1	-0.807	-0.855	32.230	9.063	9.063	0.000	0.000	0.000	0.000
285	B	287	SER	0	-0.005	-0.034	28.497	-0.045	-0.045	0.000	0.000	0.000	0.000
286	B	288	PHE	0	-0.003	-0.003	20.737	-0.063	-0.063	0.000	0.000	0.000	0.000
287	B	289	SER	0	-0.028	-0.021	24.584	0.662	0.662	0.000	0.000	0.000	0.000
288	B	290	PRO	0	-0.005	-0.013	21.133	0.038	0.038	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.008	-0.015	17.150	0.249	0.249	0.000	0.000	0.000	0.000
290	B	292	ILE	0	0.000	0.006	22.099	-0.011	-0.011	0.000	0.000	0.000	0.000
291	B	293	THR	0	-0.032	-0.007	25.547	-0.390	-0.390	0.000	0.000	0.000	0.000
292	B	294	TYR	0	0.008	-0.020	28.343	0.055	0.055	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.728	-0.816	31.941	9.085	9.085	0.000	0.000	0.000	0.000
294	B	296	VAL	0	0.018	0.020	34.436	0.021	0.021	0.000	0.000	0.000	0.000
295	B	297	VAL	0	-0.041	-0.020	36.990	-0.104	-0.104	0.000	0.000	0.000	0.000
296	B	298	ASP	-1	-0.738	-0.859	39.845	7.011	7.011	0.000	0.000	0.000	0.000
297	B	299	SER	0	-0.063	-0.041	42.315	0.093	0.093	0.000	0.000	0.000	0.000
298	B	300	ILE	0	-0.063	-0.021	43.950	0.028	0.028	0.000	0.000	0.000	0.000
299	B	301	THR	0	-0.039	-0.058	43.989	0.132	0.132	0.000	0.000	0.000	0.000
300	B	302	ALA	0	0.008	0.024	38.590	0.145	0.145	0.000	0.000	0.000	0.000
301	B	303	GLN	0	-0.050	-0.038	38.823	0.396	0.396	0.000	0.000	0.000	0.000
302	B	304	THR	0	-0.058	-0.056	36.888	-0.056	-0.056	0.000	0.000	0.000	0.000
303	B	305	VAL	0	-0.008	0.017	39.594	-0.113	-0.113	0.000	0.000	0.000	0.000
304	B	306	GLU	-1	-0.882	-0.942	41.716	7.422	7.422	0.000	0.000	0.000	0.000
305	B	307	TYR	0	-0.083	-0.047	36.858	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	308	GLY	0	-0.024	-0.015	43.223	-0.171	-0.171	0.000	0.000	0.000	0.000
307	B	309	GLU	-1	-0.871	-0.926	44.978	6.745	6.745	0.000	0.000	0.000	0.000
308	B	310	ARG	1	0.770	0.870	43.868	-6.944	-6.944	0.000	0.000	0.000	0.000
309	B	311	GLY	0	0.046	0.020	42.243	-0.105	-0.105	0.000	0.000	0.000	0.000
310	B	312	ASN	0	0.010	-0.003	39.559	-0.103	-0.103	0.000	0.000	0.000	0.000
311	B	313	VAL	0	0.012	0.021	34.647	0.131	0.131	0.000	0.000	0.000	0.000
312	B	314	ILE	0	-0.029	-0.002	32.142	0.067	0.067	0.000	0.000	0.000	0.000
313	B	315	VAL	0	-0.019	-0.010	28.498	0.111	0.111	0.000	0.000	0.000	0.000
314	B	316	THR	0	-0.074	-0.024	26.329	0.278	0.278	0.000	0.000	0.000	0.000
315	B	317	HIS	0	0.016	0.026	20.090	0.708	0.708	0.000	0.000	0.000	0.000
316	B	318	LEU	0	-0.019	-0.005	18.422	0.237	0.237	0.000	0.000	0.000	0.000
317	B	319	SER	0	0.017	-0.018	17.201	0.234	0.234	0.000	0.000	0.000	0.000
318	B	320	PRO	0	0.069	0.028	11.593	-0.202	-0.202	0.000	0.000	0.000	0.000
319	B	321	TRP	0	0.031	0.013	12.283	0.579	0.579	0.000	0.000	0.000	0.000
320	B	322	ALA	0	0.006	0.009	15.114	-0.264	-0.264	0.000	0.000	0.000	0.000
321	B	323	PHE	0	0.009	-0.006	18.044	-0.134	-0.134	0.000	0.000	0.000	0.000
322	B	324	TYR	0	0.027	0.008	20.407	-0.096	-0.096	0.000	0.000	0.000	0.000
323	B	325	PRO	0	0.006	0.022	23.789	-0.357	-0.357	0.000	0.000	0.000	0.000
324	B	326	ARG	1	0.828	0.881	26.455	-10.198	-10.198	0.000	0.000	0.000	0.000
325	B	327	VAL	0	0.002	0.012	28.307	-0.232	-0.232	0.000	0.000	0.000	0.000
326	B	328	ALA	0	0.007	0.000	31.058	-0.167	-0.167	0.000	0.000	0.000	0.000
327	B	329	GLU	-1	-0.862	-0.910	31.907	10.078	10.078	0.000	0.000	0.000	0.000
328	B	330	ARG	1	0.870	0.921	35.759	-8.353	-8.353	0.000	0.000	0.000	0.000
329	B	331	ASP	-1	-0.773	-0.866	37.584	8.309	8.309	0.000	0.000	0.000	0.000
330	B	332	THR	0	0.000	0.009	39.912	0.047	0.047	0.000	0.000	0.000	0.000
331	B	333	ALA	0	0.017	-0.014	39.443	0.033	0.033	0.000	0.000	0.000	0.000
332	B	334	ILE	0	0.007	0.014	41.484	-0.037	-0.037	0.000	0.000	0.000	0.000
333	B	335	ARG	1	0.803	0.882	36.903	-8.065	-8.065	0.000	0.000	0.000	0.000
334	B	336	LEU	0	0.003	-0.012	38.988	-0.226	-0.226	0.000	0.000	0.000	0.000
335	B	337	PRO	0	0.028	0.005	37.891	0.241	0.241	0.000	0.000	0.000	0.000
336	B	338	GLY	0	0.036	0.027	33.955	0.009	0.009	0.000	0.000	0.000	0.000
337	B	339	VAL	0	-0.036	-0.006	32.485	-0.139	-0.139	0.000	0.000	0.000	0.000
338	B	340	SER	0	-0.050	-0.021	31.820	-0.312	-0.312	0.000	0.000	0.000	0.000
339	B	341	GLY	0	0.024	-0.017	30.620	0.185	0.185	0.000	0.000	0.000	0.000
340	B	342	PHE	0	-0.052	-0.019	26.727	0.025	0.025	0.000	0.000	0.000	0.000
341	B	343	ALA	0	0.066	0.047	27.103	-0.326	-0.326	0.000	0.000	0.000	0.000
342	B	344	GLY	0	0.010	0.017	29.048	0.268	0.268	0.000	0.000	0.000	0.000
343	B	345	ASP	-1	-0.807	-0.874	30.974	8.698	8.698	0.000	0.000	0.000	0.000
344	B	346	ARG	1	0.810	0.878	33.596	-8.301	-8.301	0.000	0.000	0.000	0.000
345	B	347	LEU	0	-0.003	-0.001	35.118	-0.140	-0.140	0.000	0.000	0.000	0.000
346	B	348	ALA	0	0.013	-0.001	38.017	0.019	0.019	0.000	0.000	0.000	0.000
347	B	349	ASP	-1	-0.831	-0.892	41.374	7.137	7.137	0.000	0.000	0.000	0.000
348	B	350	ILE	0	0.010	0.009	38.216	-0.085	-0.085	0.000	0.000	0.000	0.000
349	B	351	GLU	-1	-0.897	-0.935	41.686	6.734	6.734	0.000	0.000	0.000	0.000
350	B	352	PRO	0	-0.009	0.007	42.497	0.183	0.183	0.000	0.000	0.000	0.000
351	B	353	LEU	0	-0.070	-0.035	40.919	-0.222	-0.222	0.000	0.000	0.000	0.000

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