FMO DATABASE

FMODB ID: 3974L

Calculation Name: 4BHH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BHH

Chain ID: B

ChEMBL ID:

UniProt ID: P04873

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2778380.351272
FMO2-HF: Nuclear repulsion	2687448.146032
FMO2-HF: Total energy	-90932.20524
FMO2-MP2: Total energy	-91199.735562

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.
-128.512	-123.555	0.436	-2.51	-2.884	0.02

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 : -0.944 / q_NPA : -0.982

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	VAL	0	0.015	0.018	2.773	-20.037	-15.251	0.437	-2.497	-2.727	0.020
4	B	6	PHE	0	-0.032	-0.022	4.693	1.137	1.308	-0.001	-0.013	-0.157	0.000
5	B	7	TYR	0	0.010	-0.014	5.494	-4.980	-4.980	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.842	-0.905	10.295	18.337	18.337	0.000	0.000	0.000	0.000
7	B	9	VAL	0	-0.102	-0.069	13.338	1.379	1.379	0.000	0.000	0.000	0.000
8	B	10	ALA	0	0.005	0.021	15.909	-1.031	-1.031	0.000	0.000	0.000	0.000
9	B	11	SER	0	0.036	0.011	19.119	-0.254	-0.254	0.000	0.000	0.000	0.000
10	B	12	THR	0	-0.023	-0.010	22.344	-0.434	-0.434	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.032	0.019	24.357	0.350	0.350	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.017	-0.019	27.087	-0.294	-0.294	0.000	0.000	0.000	0.000
13	B	15	ASN	0	-0.037	-0.027	26.839	-0.083	-0.083	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.064	0.042	29.324	-0.301	-0.301	0.000	0.000	0.000	0.000
15	B	17	PHE	0	-0.099	-0.054	27.296	-0.069	-0.069	0.000	0.000	0.000	0.000
16	B	18	ASP	-1	-0.848	-0.916	29.801	9.394	9.394	0.000	0.000	0.000	0.000
17	B	19	PRO	0	-0.035	-0.018	29.850	0.000	0.000	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.834	-0.943	31.644	9.104	9.104	0.000	0.000	0.000	0.000
19	B	21	ALA	0	0.008	0.009	34.351	-0.183	-0.183	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.013	-0.003	31.529	-0.071	-0.071	0.000	0.000	0.000	0.000
21	B	23	TYR	0	-0.081	-0.055	32.568	0.225	0.225	0.000	0.000	0.000	0.000
22	B	24	MET	0	0.015	0.019	33.681	-0.181	-0.181	0.000	0.000	0.000	0.000
23	B	25	ASP	-1	-0.864	-0.931	33.160	9.595	9.595	0.000	0.000	0.000	0.000
24	B	26	PHE	0	-0.027	-0.013	30.160	0.059	0.059	0.000	0.000	0.000	0.000
25	B	27	CYS	0	0.033	-0.004	33.467	-0.060	-0.060	0.000	0.000	0.000	0.000
26	B	28	VAL	0	-0.013	-0.002	36.321	-0.149	-0.149	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.863	0.934	31.016	-10.244	-10.244	0.000	0.000	0.000	0.000
28	B	30	ASN	0	-0.048	-0.031	32.103	0.225	0.225	0.000	0.000	0.000	0.000
29	B	31	ALA	0	-0.004	0.009	35.261	0.012	0.012	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.918	-0.962	37.907	7.978	7.978	0.000	0.000	0.000	0.000
31	B	33	SER	0	-0.034	-0.011	34.624	0.005	0.005	0.000	0.000	0.000	0.000
32	B	34	LEU	0	-0.079	-0.019	32.383	0.272	0.272	0.000	0.000	0.000	0.000
33	B	35	ASN	0	0.076	0.019	34.908	-0.136	-0.136	0.000	0.000	0.000	0.000
34	B	36	LEU	0	0.065	0.029	34.529	0.362	0.362	0.000	0.000	0.000	0.000
35	B	37	ALA	0	0.016	0.022	33.751	0.302	0.302	0.000	0.000	0.000	0.000
36	B	38	ALA	0	0.017	0.005	31.375	0.372	0.372	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.030	0.010	29.739	0.523	0.523	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.903	0.946	29.065	-9.443	-9.443	0.000	0.000	0.000	0.000
39	B	41	ILE	0	-0.040	0.009	26.601	0.448	0.448	0.000	0.000	0.000	0.000
40	B	42	PHE	0	0.017	0.023	23.341	0.745	0.745	0.000	0.000	0.000	0.000
41	B	43	PHE	0	-0.002	-0.014	24.196	0.762	0.762	0.000	0.000	0.000	0.000
42	B	44	LEU	0	-0.029	-0.001	24.542	0.445	0.445	0.000	0.000	0.000	0.000
43	B	45	ASN	0	-0.117	-0.066	21.516	0.929	0.929	0.000	0.000	0.000	0.000
44	B	46	ALA	0	0.079	0.054	20.460	0.756	0.756	0.000	0.000	0.000	0.000
45	B	47	ALA	0	-0.012	-0.025	16.778	0.851	0.851	0.000	0.000	0.000	0.000
46	B	48	LYS	1	0.951	0.974	15.645	-13.283	-13.283	0.000	0.000	0.000	0.000
47	B	49	ALA	0	0.047	0.020	15.816	1.131	1.131	0.000	0.000	0.000	0.000
48	B	50	LYS	1	0.908	0.963	14.112	-17.644	-17.644	0.000	0.000	0.000	0.000
49	B	51	ALA	0	0.047	0.027	11.358	1.408	1.408	0.000	0.000	0.000	0.000
50	B	52	ALA	0	-0.017	0.000	11.165	2.251	2.251	0.000	0.000	0.000	0.000
51	B	53	LEU	0	0.013	0.005	13.438	0.159	0.159	0.000	0.000	0.000	0.000
52	B	54	SER	0	-0.063	-0.045	8.512	0.698	0.698	0.000	0.000	0.000	0.000
53	B	55	ARG	1	0.894	0.954	8.416	-27.726	-27.726	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.960	0.977	10.319	-17.496	-17.496	0.000	0.000	0.000	0.000
55	B	57	PRO	0	0.044	0.032	12.458	0.388	0.388	0.000	0.000	0.000	0.000
56	B	58	GLU	-1	-0.910	-0.950	13.639	17.446	17.446	0.000	0.000	0.000	0.000
57	B	59	ARG	1	0.967	0.973	16.498	-15.143	-15.143	0.000	0.000	0.000	0.000
58	B	60	LYS	1	0.955	0.983	18.643	-12.332	-12.332	0.000	0.000	0.000	0.000
59	B	61	ALA	0	0.001	-0.001	18.887	0.532	0.532	0.000	0.000	0.000	0.000
60	B	62	ASN	0	0.047	0.015	21.001	-0.145	-0.145	0.000	0.000	0.000	0.000
61	B	63	PRO	0	-0.042	0.008	21.304	-0.036	-0.036	0.000	0.000	0.000	0.000
62	B	64	LYS	1	0.980	0.977	23.284	-10.868	-10.868	0.000	0.000	0.000	0.000
63	B	65	PHE	0	-0.019	-0.005	22.623	0.462	0.462	0.000	0.000	0.000	0.000
64	B	66	GLY	0	0.053	-0.001	27.426	-0.360	-0.360	0.000	0.000	0.000	0.000
65	B	67	GLU	-1	-0.988	-1.004	30.630	9.125	9.125	0.000	0.000	0.000	0.000
66	B	68	TRP	0	0.029	0.030	28.145	0.018	0.018	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.050	-0.035	27.141	0.782	0.782	0.000	0.000	0.000	0.000
68	B	70	VAL	0	0.025	0.015	25.574	-0.273	-0.273	0.000	0.000	0.000	0.000
69	B	71	GLU	-1	-0.910	-0.954	25.339	12.346	12.346	0.000	0.000	0.000	0.000
70	B	72	VAL	0	-0.068	-0.017	20.317	-0.042	-0.042	0.000	0.000	0.000	0.000
71	B	73	ILE	0	-0.017	-0.029	19.594	0.155	0.155	0.000	0.000	0.000	0.000
72	B	74	ASN	0	-0.055	-0.029	13.883	1.069	1.069	0.000	0.000	0.000	0.000
73	B	75	ASN	0	0.015	-0.008	14.534	-0.409	-0.409	0.000	0.000	0.000	0.000
74	B	76	HIS	0	-0.011	-0.006	11.978	0.834	0.834	0.000	0.000	0.000	0.000
75	B	77	PHE	0	0.002	0.008	9.336	4.254	4.254	0.000	0.000	0.000	0.000
76	B	78	PRO	0	-0.022	-0.008	5.957	-2.440	-2.440	0.000	0.000	0.000	0.000
77	B	79	GLY	0	0.056	0.034	8.230	-1.979	-1.979	0.000	0.000	0.000	0.000
78	B	80	ASN	0	-0.026	-0.014	10.804	-1.827	-1.827	0.000	0.000	0.000	0.000
79	B	81	ARG	1	0.929	0.971	6.808	-40.541	-40.541	0.000	0.000	0.000	0.000
80	B	82	ASN	0	0.025	0.007	13.578	-1.731	-1.731	0.000	0.000	0.000	0.000
81	B	83	ASN	0	-0.061	-0.028	16.613	-0.883	-0.883	0.000	0.000	0.000	0.000
82	B	84	PRO	0	-0.002	0.012	18.734	0.063	0.063	0.000	0.000	0.000	0.000
83	B	85	ILE	0	-0.024	-0.021	19.935	-0.144	-0.144	0.000	0.000	0.000	0.000
84	B	86	GLY	0	0.058	0.036	23.914	-0.282	-0.282	0.000	0.000	0.000	0.000
85	B	87	ASN	0	-0.113	-0.086	27.573	-0.143	-0.143	0.000	0.000	0.000	0.000
86	B	88	ASN	0	0.106	0.056	29.473	-0.184	-0.184	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.905	-0.933	25.313	12.190	12.190	0.000	0.000	0.000	0.000
88	B	90	LEU	0	0.016	0.005	24.931	0.070	0.070	0.000	0.000	0.000	0.000
89	B	91	THR	0	0.028	0.018	19.737	0.408	0.408	0.000	0.000	0.000	0.000
90	B	92	ILE	0	0.049	0.001	18.195	-0.394	-0.394	0.000	0.000	0.000	0.000
91	B	93	HIS	0	-0.092	-0.049	20.082	0.150	0.150	0.000	0.000	0.000	0.000
92	B	94	ARG	1	0.929	0.960	21.711	-13.352	-13.352	0.000	0.000	0.000	0.000
93	B	95	LEU	0	0.055	0.049	23.893	-0.456	-0.456	0.000	0.000	0.000	0.000
94	B	96	SER	0	-0.020	-0.018	23.574	-0.414	-0.414	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.021	0.009	25.620	-0.369	-0.369	0.000	0.000	0.000	0.000
96	B	98	TYR	0	0.003	-0.011	27.980	-0.305	-0.305	0.000	0.000	0.000	0.000
97	B	99	LEU	0	0.022	0.001	27.406	-0.393	-0.393	0.000	0.000	0.000	0.000
98	B	100	ALA	0	-0.009	0.005	29.438	-0.319	-0.319	0.000	0.000	0.000	0.000
99	B	101	ARG	1	0.896	0.960	31.226	-9.291	-9.291	0.000	0.000	0.000	0.000
100	B	102	TRP	0	0.035	0.023	33.595	-0.148	-0.148	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.012	-0.016	33.159	-0.238	-0.238	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.044	-0.016	35.775	-0.209	-0.209	0.000	0.000	0.000	0.000
103	B	105	ASP	-1	-0.857	-0.928	37.684	8.298	8.298	0.000	0.000	0.000	0.000
104	B	106	GLN	0	-0.016	-0.008	37.968	-0.254	-0.254	0.000	0.000	0.000	0.000
105	B	107	TYR	0	-0.031	-0.021	39.881	-0.120	-0.120	0.000	0.000	0.000	0.000
106	B	108	ASN	0	-0.023	-0.034	41.392	-0.243	-0.243	0.000	0.000	0.000	0.000
107	B	109	GLU	-1	-1.004	-0.968	43.530	7.271	7.271	0.000	0.000	0.000	0.000
108	B	110	ASN	0	-0.025	-0.010	45.421	-0.246	-0.246	0.000	0.000	0.000	0.000
109	B	111	ASP	-1	-0.897	-0.945	47.115	6.692	6.692	0.000	0.000	0.000	0.000
110	B	112	ASP	-1	-0.941	-0.976	48.217	6.403	6.403	0.000	0.000	0.000	0.000
111	B	113	GLU	-1	-0.925	-0.966	47.393	6.789	6.789	0.000	0.000	0.000	0.000
112	B	114	SER	0	-0.024	-0.021	47.187	0.179	0.179	0.000	0.000	0.000	0.000
113	B	115	GLN	0	0.049	0.017	43.438	0.123	0.123	0.000	0.000	0.000	0.000
114	B	116	HIS	0	0.001	-0.004	42.769	0.272	0.272	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.961	-0.969	41.967	7.351	7.351	0.000	0.000	0.000	0.000
116	B	118	LEU	0	0.008	0.048	40.678	0.240	0.240	0.000	0.000	0.000	0.000
117	B	119	ILE	0	0.014	0.006	37.303	0.320	0.320	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.945	0.966	37.231	-7.247	-7.247	0.000	0.000	0.000	0.000
119	B	121	THR	0	-0.053	-0.046	37.108	0.186	0.186	0.000	0.000	0.000	0.000
120	B	122	THR	0	-0.084	-0.046	34.972	0.221	0.221	0.000	0.000	0.000	0.000
121	B	123	ILE	0	-0.019	-0.013	31.860	0.413	0.413	0.000	0.000	0.000	0.000
122	B	124	ILE	0	0.030	0.016	29.757	-0.072	-0.072	0.000	0.000	0.000	0.000
123	B	125	ASN	0	0.014	-0.004	27.335	0.875	0.875	0.000	0.000	0.000	0.000
124	B	126	PRO	0	0.001	-0.008	24.667	-0.103	-0.103	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.002	-0.002	22.721	0.079	0.079	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.003	0.041	25.986	-0.054	-0.054	0.000	0.000	0.000	0.000
127	B	129	GLU	-1	-0.734	-0.862	29.560	9.603	9.603	0.000	0.000	0.000	0.000
128	B	130	SER	0	-0.154	-0.078	26.042	0.035	0.035	0.000	0.000	0.000	0.000
129	B	131	ASN	0	-0.079	-0.080	26.459	0.323	0.323	0.000	0.000	0.000	0.000
130	B	132	GLY	0	-0.024	-0.004	29.830	-0.263	-0.263	0.000	0.000	0.000	0.000
131	B	133	VAL	0	-0.049	-0.018	32.389	-0.325	-0.325	0.000	0.000	0.000	0.000
132	B	134	GLY	0	0.093	0.037	33.304	0.250	0.250	0.000	0.000	0.000	0.000
133	B	135	TRP	0	0.022	-0.013	34.904	-0.126	-0.126	0.000	0.000	0.000	0.000
134	B	136	ASP	-1	-0.923	-0.953	37.695	8.158	8.158	0.000	0.000	0.000	0.000
135	B	137	SER	0	-0.057	-0.025	37.432	-0.082	-0.082	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.003	-0.001	39.539	-0.089	-0.089	0.000	0.000	0.000	0.000
137	B	139	PRO	0	0.041	0.021	37.817	0.295	0.295	0.000	0.000	0.000	0.000
138	B	140	GLU	-1	-0.864	-0.945	36.226	8.422	8.422	0.000	0.000	0.000	0.000
139	B	141	ILE	0	0.004	0.013	35.048	0.382	0.382	0.000	0.000	0.000	0.000
140	B	142	TYR	0	-0.037	-0.003	32.591	0.499	0.499	0.000	0.000	0.000	0.000
141	B	143	LEU	0	0.020	-0.006	31.626	0.496	0.496	0.000	0.000	0.000	0.000
142	B	144	SER	0	0.005	-0.017	30.398	0.374	0.374	0.000	0.000	0.000	0.000
143	B	145	PHE	0	-0.032	-0.015	27.766	0.506	0.506	0.000	0.000	0.000	0.000
144	B	146	PHE	0	-0.061	0.002	25.710	0.692	0.692	0.000	0.000	0.000	0.000
145	B	147	PRO	0	-0.035	-0.022	21.657	0.070	0.070	0.000	0.000	0.000	0.000
146	B	148	GLY	0	0.024	0.003	24.282	-0.108	-0.108	0.000	0.000	0.000	0.000
147	B	149	THR	0	0.035	0.009	25.587	-0.391	-0.391	0.000	0.000	0.000	0.000
148	B	150	GLU	-1	-0.825	-0.925	24.671	12.857	12.857	0.000	0.000	0.000	0.000
149	B	151	MET	0	-0.117	-0.037	27.167	-0.037	-0.037	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.003	0.002	29.752	-0.243	-0.243	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.007	0.005	30.899	-0.202	-0.202	0.000	0.000	0.000	0.000
152	B	154	GLU	-1	-0.937	-0.963	34.209	7.872	7.872	0.000	0.000	0.000	0.000
153	B	155	THR	0	0.033	0.018	36.005	-0.162	-0.162	0.000	0.000	0.000	0.000
154	B	156	PHE	0	-0.010	0.006	33.276	-0.077	-0.077	0.000	0.000	0.000	0.000
155	B	157	LYS	1	0.983	0.988	36.078	-7.722	-7.722	0.000	0.000	0.000	0.000
156	B	158	PHE	0	-0.025	-0.034	35.100	-0.074	-0.074	0.000	0.000	0.000	0.000
157	B	159	TYR	0	-0.050	-0.012	34.079	0.249	0.249	0.000	0.000	0.000	0.000
158	B	160	PRO	0	0.003	0.010	29.566	0.229	0.229	0.000	0.000	0.000	0.000
159	B	161	LEU	0	-0.045	-0.017	29.311	0.443	0.443	0.000	0.000	0.000	0.000
160	B	162	THR	0	0.015	-0.007	30.622	0.338	0.338	0.000	0.000	0.000	0.000
161	B	163	ILE	0	0.046	0.040	28.291	0.110	0.110	0.000	0.000	0.000	0.000
162	B	164	GLY	0	-0.014	-0.013	27.066	0.279	0.279	0.000	0.000	0.000	0.000
163	B	165	ILE	0	0.000	-0.011	27.612	0.231	0.231	0.000	0.000	0.000	0.000
164	B	166	HIS	0	-0.005	0.003	30.047	-0.056	-0.056	0.000	0.000	0.000	0.000
165	B	167	ARG	1	0.947	0.948	23.854	-13.101	-13.101	0.000	0.000	0.000	0.000
166	B	168	VAL	0	-0.038	-0.009	24.923	0.247	0.247	0.000	0.000	0.000	0.000
167	B	169	LYS	1	0.950	0.969	26.996	-9.290	-9.290	0.000	0.000	0.000	0.000
168	B	170	GLN	0	-0.005	0.019	28.793	-0.301	-0.301	0.000	0.000	0.000	0.000
169	B	171	GLY	0	-0.016	-0.004	25.587	0.093	0.093	0.000	0.000	0.000	0.000
170	B	172	MET	0	-0.083	-0.028	24.240	0.436	0.436	0.000	0.000	0.000	0.000
171	B	173	MET	0	-0.086	-0.029	21.519	0.662	0.662	0.000	0.000	0.000	0.000
172	B	174	ASP	-1	-0.785	-0.904	17.600	16.936	16.936	0.000	0.000	0.000	0.000
173	B	175	PRO	0	0.034	-0.004	20.613	0.107	0.107	0.000	0.000	0.000	0.000
174	B	176	GLN	0	-0.012	0.009	17.383	0.252	0.252	0.000	0.000	0.000	0.000
175	B	177	TYR	0	-0.066	-0.039	14.541	0.108	0.108	0.000	0.000	0.000	0.000
176	B	178	LEU	0	0.026	0.016	20.982	-0.299	-0.299	0.000	0.000	0.000	0.000
177	B	179	LYS	1	0.952	0.987	21.809	-14.707	-14.707	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.880	0.932	18.578	-17.084	-17.084	0.000	0.000	0.000	0.000
179	B	181	ALA	0	0.098	0.044	24.145	-0.327	-0.327	0.000	0.000	0.000	0.000
180	B	182	LEU	0	0.021	0.011	27.243	-0.370	-0.370	0.000	0.000	0.000	0.000
181	B	183	ARG	1	0.890	0.951	22.752	-13.494	-13.494	0.000	0.000	0.000	0.000
182	B	184	GLN	0	-0.019	0.008	26.523	-0.420	-0.420	0.000	0.000	0.000	0.000
183	B	185	ARG	1	0.997	1.006	30.624	-9.489	-9.489	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.002	0.003	34.357	0.138	0.138	0.000	0.000	0.000	0.000
185	B	187	GLY	0	0.100	0.053	36.928	-0.260	-0.260	0.000	0.000	0.000	0.000
186	B	188	THR	0	-0.012	-0.007	38.520	0.101	0.101	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.067	-0.021	38.935	-0.106	-0.106	0.000	0.000	0.000	0.000
188	B	190	THR	0	0.031	-0.003	35.208	0.180	0.180	0.000	0.000	0.000	0.000
189	B	191	ALA	0	0.090	0.037	32.642	-0.166	-0.166	0.000	0.000	0.000	0.000
190	B	192	ASP	-1	-0.890	-0.954	34.749	8.962	8.962	0.000	0.000	0.000	0.000
191	B	193	LYS	1	0.887	0.957	36.985	-7.951	-7.951	0.000	0.000	0.000	0.000
192	B	194	TRP	0	-0.015	-0.020	32.498	-0.250	-0.250	0.000	0.000	0.000	0.000
193	B	195	MET	0	-0.012	-0.018	33.541	0.026	0.026	0.000	0.000	0.000	0.000
194	B	196	SER	0	-0.004	0.012	37.684	-0.147	-0.147	0.000	0.000	0.000	0.000
195	B	197	GLN	0	-0.002	-0.003	41.113	-0.098	-0.098	0.000	0.000	0.000	0.000
196	B	198	LYS	1	0.919	0.971	40.194	-7.639	-7.639	0.000	0.000	0.000	0.000
197	B	199	VAL	0	0.064	0.030	40.061	0.155	0.155	0.000	0.000	0.000	0.000
198	B	200	ALA	0	0.019	0.004	41.328	0.085	0.085	0.000	0.000	0.000	0.000
199	B	201	ALA	0	-0.024	-0.021	42.028	0.015	0.015	0.000	0.000	0.000	0.000
200	B	202	ILE	0	0.028	0.026	36.500	0.088	0.088	0.000	0.000	0.000	0.000
201	B	203	ALA	0	0.027	0.011	38.769	0.135	0.135	0.000	0.000	0.000	0.000
202	B	204	LYS	1	0.950	0.980	40.391	-7.308	-7.308	0.000	0.000	0.000	0.000
203	B	205	SER	0	0.034	0.016	37.420	0.116	0.116	0.000	0.000	0.000	0.000
204	B	206	LEU	0	-0.023	-0.021	34.616	0.165	0.165	0.000	0.000	0.000	0.000
205	B	207	LYS	1	0.954	0.975	37.430	-7.430	-7.430	0.000	0.000	0.000	0.000
206	B	208	ASP	-1	-0.817	-0.896	39.536	7.843	7.843	0.000	0.000	0.000	0.000
207	B	209	VAL	0	-0.002	-0.010	33.158	0.094	0.094	0.000	0.000	0.000	0.000
208	B	210	GLU	-1	-0.971	-0.999	35.661	8.989	8.989	0.000	0.000	0.000	0.000
209	B	211	GLN	0	-0.075	-0.023	37.001	-0.033	-0.033	0.000	0.000	0.000	0.000
210	B	212	LEU	0	-0.013	0.010	34.438	-0.123	-0.123	0.000	0.000	0.000	0.000
211	B	213	LYS	1	0.961	0.970	37.162	-7.865	-7.865	0.000	0.000	0.000	0.000
212	B	214	TRP	0	-0.020	-0.012	28.746	0.446	0.446	0.000	0.000	0.000	0.000
213	B	215	GLY	0	-0.013	0.004	33.244	-0.046	-0.046	0.000	0.000	0.000	0.000
214	B	216	LYS	1	0.932	0.938	24.412	-12.367	-12.367	0.000	0.000	0.000	0.000
215	B	217	GLY	0	-0.033	0.024	29.223	0.081	0.081	0.000	0.000	0.000	0.000
216	B	218	GLY	0	0.024	0.006	29.764	-0.304	-0.304	0.000	0.000	0.000	0.000
217	B	219	LEU	0	0.008	-0.018	32.969	0.020	0.020	0.000	0.000	0.000	0.000
218	B	220	SER	0	-0.015	0.003	35.861	-0.214	-0.214	0.000	0.000	0.000	0.000
219	B	221	ASP	-1	-0.790	-0.912	38.339	8.001	8.001	0.000	0.000	0.000	0.000
220	B	222	THR	0	-0.005	-0.016	41.489	-0.144	-0.144	0.000	0.000	0.000	0.000
221	B	223	ALA	0	-0.010	0.001	39.734	-0.144	-0.144	0.000	0.000	0.000	0.000
222	B	224	LYS	1	0.958	0.992	37.950	-8.516	-8.516	0.000	0.000	0.000	0.000
223	B	225	THR	0	0.056	0.024	42.719	-0.128	-0.128	0.000	0.000	0.000	0.000
224	B	226	PHE	0	-0.031	-0.009	43.592	-0.190	-0.190	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.038	0.013	40.149	-0.139	-0.139	0.000	0.000	0.000	0.000
226	B	228	GLN	0	-0.036	-0.004	44.701	0.076	0.076	0.000	0.000	0.000	0.000
227	B	229	LYS	1	0.898	0.937	47.146	-6.574	-6.574	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.047	-0.019	46.606	-0.136	-0.136	0.000	0.000	0.000	0.000
229	B	231	GLY	0	-0.009	0.016	47.891	0.016	0.016	0.000	0.000	0.000	0.000
230	B	232	ILE	0	-0.005	-0.011	41.595	0.101	0.101	0.000	0.000	0.000	0.000
231	B	233	ARG	1	0.968	0.991	40.110	-6.912	-6.912	0.000	0.000	0.000	0.000

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