FMO DATABASE

FMODB ID: J46M9

Calculation Name: 4A1G-B-Xray540

Preferred Name: Mitotic checkpoint serine/threonine-protein kinase BUB1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4A1G

Chain ID: B

ChEMBL ID: CHEMBL1772932

UniProt ID: O43683

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1500677.457317
FMO2-HF: Nuclear repulsion	1438533.402918
FMO2-HF: Total energy	-62144.054399
FMO2-MP2: Total energy	-62326.259184

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:2:ASP)

Summations of interaction energy for fragment #1(B:2: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.
-5.118	-0.271	3.134	-3.819	-4.162	0.023

Interaction energy analysis for fragmet #1(B:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.146 / q_NPA : -0.002

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].
4	B	3	THR	0	-0.062	0.060	3.897	-0.620	0.207	0.002	-0.506	-0.323	0.002
5	B	4	PRO	0	-0.023	-0.103	3.859	3.640	4.914	-0.006	-0.685	-0.583	0.003
6	B	5	GLU	0	0.171	0.039	6.809	0.498	0.498	0.000	0.000	0.000	0.000
7	B	5	GLU	-1	-0.994	-0.835	7.418	1.958	1.958	0.000	0.000	0.000	0.000
8	B	6	ASN	0	0.108	-0.075	3.993	-1.037	-0.958	0.000	0.002	-0.082	0.000
9	B	6	ASN	0	-0.127	0.047	3.083	-1.902	-1.119	0.094	-0.560	-0.318	0.005
10	B	7	VAL	0	0.062	-0.112	4.119	-0.475	-0.074	0.019	-0.136	-0.283	0.000
11	B	7	VAL	0	-0.066	0.123	2.703	-0.954	-0.570	1.745	-0.910	-1.219	0.010
12	B	8	LEU	0	0.169	-0.053	4.699	-2.294	-2.223	0.001	-0.059	-0.013	0.000
13	B	8	LEU	0	-0.068	0.118	8.773	-0.098	-0.098	0.000	0.000	0.000	0.000
14	B	9	GLN	0	0.088	-0.108	7.688	-0.736	-0.736	0.000	0.000	0.000	0.000
15	B	9	GLN	0	-0.106	0.069	7.282	0.108	0.108	0.000	0.000	0.000	0.000
16	B	10	MET	0	0.024	-0.107	6.773	-0.875	-0.875	0.000	0.000	0.000	0.000
17	B	10	MET	0	-0.082	0.094	2.385	-0.818	-0.362	1.084	-0.634	-0.906	0.004
18	B	11	LEU	0	0.135	-0.069	7.883	-0.666	-0.666	0.000	0.000	0.000	0.000
19	B	11	LEU	0	-0.088	0.128	10.020	0.001	0.001	0.000	0.000	0.000	0.000
20	B	12	GLU	0	0.145	-0.101	10.592	-0.365	-0.365	0.000	0.000	0.000	0.000
21	B	12	GLU	-1	-1.014	-0.845	12.083	1.137	1.137	0.000	0.000	0.000	0.000
22	B	13	ALA	0	0.094	-0.106	11.464	-0.273	-0.273	0.000	0.000	0.000	0.000
23	B	13	ALA	0	-0.089	0.107	11.125	0.000	0.000	0.000	0.000	0.000	0.000
24	B	14	HIS	0	0.037	-0.109	12.174	-0.232	-0.232	0.000	0.000	0.000	0.000
25	B	14	HIS	0	-0.160	0.052	10.292	-0.194	-0.194	0.000	0.000	0.000	0.000
26	B	15	MET	0	0.104	-0.123	13.912	-0.171	-0.171	0.000	0.000	0.000	0.000
27	B	15	MET	0	-0.110	0.125	14.995	-0.060	-0.060	0.000	0.000	0.000	0.000
28	B	16	GLN	0	0.092	-0.110	15.974	-0.105	-0.105	0.000	0.000	0.000	0.000
29	B	16	GLN	0	-0.129	0.087	16.346	0.043	0.043	0.000	0.000	0.000	0.000
30	B	17	SER	0	-0.028	-0.123	16.712	-0.085	-0.085	0.000	0.000	0.000	0.000
31	B	17	SER	0	-0.062	0.061	15.876	-0.033	-0.033	0.000	0.000	0.000	0.000
32	B	18	TYR	0	0.056	-0.095	18.159	-0.088	-0.088	0.000	0.000	0.000	0.000
33	B	18	TYR	0	-0.084	0.112	18.123	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	19	LYS	0	0.007	-0.123	19.684	0.003	0.003	0.000	0.000	0.000	0.000
35	B	19	LYS	1	0.839	1.068	22.626	-0.314	-0.314	0.000	0.000	0.000	0.000
36	B	20	GLY	0	0.029	-0.101	23.508	-0.027	-0.027	0.000	0.000	0.000	0.000
37	B	21	ASN	0	0.104	0.043	25.172	0.021	0.021	0.000	0.000	0.000	0.000
38	B	21	ASN	0	-0.123	0.060	27.903	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	22	ASP	0	-0.002	-0.099	24.161	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	22	ASP	-1	-0.804	-0.762	23.805	0.400	0.400	0.000	0.000	0.000	0.000
41	B	23	PRO	0	0.135	-0.066	19.983	0.008	0.008	0.000	0.000	0.000	0.000
42	B	24	LEU	0	0.096	-0.001	19.009	0.086	0.086	0.000	0.000	0.000	0.000
43	B	24	LEU	0	-0.099	0.115	20.069	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	25	GLY	0	0.013	-0.105	19.619	0.029	0.029	0.000	0.000	0.000	0.000
45	B	26	GLU	0	0.049	-0.001	17.066	-0.019	-0.019	0.000	0.000	0.000	0.000
46	B	26	GLU	-1	-0.860	-0.805	16.140	0.509	0.509	0.000	0.000	0.000	0.000
47	B	27	TRP	0	0.066	-0.098	14.936	0.102	0.102	0.000	0.000	0.000	0.000
48	B	27	TRP	0	-0.061	0.087	14.092	0.032	0.032	0.000	0.000	0.000	0.000
49	B	28	GLU	0	0.132	-0.070	15.189	0.131	0.131	0.000	0.000	0.000	0.000
50	B	28	GLU	-1	-1.025	-0.875	19.144	0.429	0.429	0.000	0.000	0.000	0.000
51	B	29	ARG	0	0.071	-0.093	16.054	0.019	0.019	0.000	0.000	0.000	0.000
52	B	29	ARG	1	0.763	0.995	15.703	-0.462	-0.462	0.000	0.000	0.000	0.000
53	B	30	TYR	0	0.142	-0.061	11.947	-0.103	-0.103	0.000	0.000	0.000	0.000
54	B	30	TYR	0	-0.128	0.049	6.275	-0.216	-0.216	0.000	0.000	0.000	0.000
55	B	31	ILE	0	0.055	-0.109	11.481	0.210	0.210	0.000	0.000	0.000	0.000
56	B	31	ILE	0	-0.077	0.095	13.563	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	32	GLN	0	0.121	-0.070	13.172	0.015	0.015	0.000	0.000	0.000	0.000
58	B	32	GLN	0	-0.126	0.069	16.157	-0.045	-0.045	0.000	0.000	0.000	0.000
59	B	33	TRP	0	0.091	-0.069	11.897	-0.117	-0.117	0.000	0.000	0.000	0.000
60	B	33	TRP	0	-0.083	0.081	5.853	0.107	0.107	0.000	0.000	0.000	0.000
61	B	34	VAL	0	0.072	-0.107	9.079	-0.238	-0.238	0.000	0.000	0.000	0.000
62	B	34	VAL	0	-0.075	0.091	7.618	0.113	0.113	0.000	0.000	0.000	0.000
63	B	35	GLU	0	0.089	-0.078	9.871	-0.063	-0.063	0.000	0.000	0.000	0.000
64	B	35	GLU	-1	-0.951	-0.822	14.173	0.548	0.548	0.000	0.000	0.000	0.000
65	B	36	GLU	0	0.070	-0.111	13.180	-0.080	-0.080	0.000	0.000	0.000	0.000
66	B	36	GLU	-1	-1.015	-0.859	13.649	0.212	0.212	0.000	0.000	0.000	0.000
67	B	37	ASN	0	0.036	-0.102	9.960	-0.121	-0.121	0.000	0.000	0.000	0.000
68	B	37	ASN	0	-0.209	0.014	9.235	-0.148	-0.148	0.000	0.000	0.000	0.000
69	B	38	PHE	0	0.026	-0.074	7.945	-0.300	-0.300	0.000	0.000	0.000	0.000
70	B	38	PHE	0	-0.117	0.077	5.111	0.375	0.375	0.000	0.000	0.000	0.000
71	B	39	PRO	0	0.038	-0.132	9.283	0.091	0.091	0.000	0.000	0.000	0.000
72	B	40	GLU	0	0.027	-0.035	10.551	0.034	0.034	0.000	0.000	0.000	0.000
73	B	40	GLU	-1	-0.972	-0.850	8.324	-0.570	-0.570	0.000	0.000	0.000	0.000
74	B	41	ASN	0	0.008	-0.063	10.500	-0.113	-0.113	0.000	0.000	0.000	0.000
75	B	41	ASN	0	-0.044	0.070	7.293	0.199	0.199	0.000	0.000	0.000	0.000
76	B	42	LYS	0	0.096	-0.085	10.986	0.155	0.155	0.000	0.000	0.000	0.000
77	B	42	LYS	1	0.854	1.066	14.361	-0.519	-0.519	0.000	0.000	0.000	0.000
78	B	43	GLU	0	0.102	-0.132	11.131	0.045	0.045	0.000	0.000	0.000	0.000
79	B	43	GLU	-1	-0.972	-0.828	10.409	0.712	0.712	0.000	0.000	0.000	0.000
80	B	44	TYR	0	0.068	-0.078	8.004	0.188	0.188	0.000	0.000	0.000	0.000
81	B	44	TYR	0	-0.017	0.101	2.816	-0.446	0.126	0.195	-0.331	-0.435	-0.001
82	B	45	LEU	0	0.131	-0.072	8.864	0.248	0.248	0.000	0.000	0.000	0.000
83	B	45	LEU	0	-0.078	0.112	12.418	-0.035	-0.035	0.000	0.000	0.000	0.000
84	B	46	ILE	0	0.082	-0.095	12.152	0.003	0.003	0.000	0.000	0.000	0.000
85	B	46	ILE	0	-0.069	0.101	14.044	-0.024	-0.024	0.000	0.000	0.000	0.000
86	B	47	THR	0	0.019	-0.114	11.222	-0.219	-0.219	0.000	0.000	0.000	0.000
87	B	47	THR	0	-0.040	0.071	10.041	0.008	0.008	0.000	0.000	0.000	0.000
88	B	48	LEU	0	0.122	-0.068	11.729	-0.036	-0.036	0.000	0.000	0.000	0.000
89	B	48	LEU	0	-0.099	0.103	9.225	-0.012	-0.012	0.000	0.000	0.000	0.000
90	B	49	LEU	0	0.047	-0.120	12.769	-0.095	-0.095	0.000	0.000	0.000	0.000
91	B	49	LEU	0	-0.084	0.099	15.513	-0.027	-0.027	0.000	0.000	0.000	0.000
92	B	50	GLU	0	0.135	-0.080	16.005	-0.114	-0.114	0.000	0.000	0.000	0.000
93	B	50	GLU	-1	-0.944	-0.818	16.143	0.845	0.845	0.000	0.000	0.000	0.000
94	B	51	HIS	0	0.015	-0.111	14.965	-0.158	-0.158	0.000	0.000	0.000	0.000
95	B	51	HIS	0	-0.089	0.086	13.795	-0.079	-0.079	0.000	0.000	0.000	0.000
96	B	52	LEU	0	0.165	-0.079	16.306	-0.055	-0.055	0.000	0.000	0.000	0.000
97	B	52	LEU	0	-0.120	0.095	16.742	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	53	MET	0	0.027	-0.124	17.933	-0.075	-0.075	0.000	0.000	0.000	0.000
99	B	53	MET	0	-0.108	0.086	20.493	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	54	LYS	0	0.056	-0.110	19.670	-0.085	-0.085	0.000	0.000	0.000	0.000
101	B	54	LYS	1	0.718	0.974	16.876	-0.885	-0.885	0.000	0.000	0.000	0.000
102	B	55	GLU	0	0.071	-0.065	19.530	-0.072	-0.072	0.000	0.000	0.000	0.000
103	B	55	GLU	-1	-0.916	-0.817	18.850	0.622	0.622	0.000	0.000	0.000	0.000
104	B	56	PHE	0	-0.003	-0.119	20.719	-0.055	-0.055	0.000	0.000	0.000	0.000
105	B	56	PHE	0	-0.078	0.083	19.325	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	57	LEU	0	0.142	-0.112	23.409	-0.045	-0.045	0.000	0.000	0.000	0.000
107	B	57	LEU	0	-0.093	0.108	23.937	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	58	ASP	0	0.014	-0.110	25.801	-0.041	-0.041	0.000	0.000	0.000	0.000
109	B	58	ASP	-1	-0.862	-0.796	25.560	0.446	0.446	0.000	0.000	0.000	0.000
110	B	59	LYS	0	0.058	-0.107	26.468	-0.042	-0.042	0.000	0.000	0.000	0.000
111	B	59	LYS	1	0.727	1.008	23.019	-0.521	-0.521	0.000	0.000	0.000	0.000
112	B	60	LYS	0	0.120	-0.085	27.815	0.011	0.011	0.000	0.000	0.000	0.000
113	B	60	LYS	1	0.868	1.047	32.001	-0.248	-0.248	0.000	0.000	0.000	0.000
114	B	61	LYS	0	0.058	-0.084	29.615	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	61	LYS	1	0.733	0.989	26.299	-0.352	-0.352	0.000	0.000	0.000	0.000
116	B	62	TYR	0	0.029	-0.122	26.472	-0.026	-0.026	0.000	0.000	0.000	0.000
117	B	62	TYR	0	-0.074	0.080	24.268	0.010	0.010	0.000	0.000	0.000	0.000
118	B	63	HIS	0	0.141	-0.084	27.959	0.017	0.017	0.000	0.000	0.000	0.000
119	B	63	HIS	0	-0.096	0.090	28.627	-0.025	-0.025	0.000	0.000	0.000	0.000
120	B	64	ASN	0	0.059	-0.055	30.188	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	64	ASN	0	-0.108	0.057	33.085	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	65	ASP	0	0.140	-0.094	28.013	-0.027	-0.027	0.000	0.000	0.000	0.000
123	B	65	ASP	-1	-0.884	-0.788	27.076	0.350	0.350	0.000	0.000	0.000	0.000
124	B	66	PRO	0	-0.024	-0.129	27.608	0.020	0.020	0.000	0.000	0.000	0.000
125	B	67	ARG	0	0.098	0.037	24.025	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	67	ARG	1	0.752	0.969	22.665	-0.387	-0.387	0.000	0.000	0.000	0.000
127	B	68	PHE	0	0.084	-0.063	23.184	0.040	0.040	0.000	0.000	0.000	0.000
128	B	68	PHE	0	-0.023	0.098	22.269	-0.005	-0.005	0.000	0.000	0.000	0.000
129	B	69	ILE	0	0.066	-0.094	24.115	0.034	0.034	0.000	0.000	0.000	0.000
130	B	69	ILE	0	-0.095	0.093	27.862	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	70	SER	0	0.095	-0.051	24.311	-0.005	-0.005	0.000	0.000	0.000	0.000
132	B	70	SER	0	-0.046	0.063	23.622	0.000	0.000	0.000	0.000	0.000	0.000
133	B	71	TYR	0	0.025	-0.100	20.497	-0.019	-0.019	0.000	0.000	0.000	0.000
134	B	71	TYR	0	-0.053	0.085	17.727	0.030	0.030	0.000	0.000	0.000	0.000
135	B	72	CYS	0	0.161	-0.099	21.212	0.050	0.050	0.000	0.000	0.000	0.000
136	B	72	CYS	0	-0.156	0.061	24.484	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	73	LEU	0	0.041	-0.093	23.826	0.007	0.007	0.000	0.000	0.000	0.000
138	B	73	LEU	0	-0.136	0.078	25.583	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	74	LYS	0	0.131	-0.068	20.407	-0.033	-0.033	0.000	0.000	0.000	0.000
140	B	74	LYS	1	0.761	0.985	18.411	-0.478	-0.478	0.000	0.000	0.000	0.000
141	B	75	PHE	0	0.117	-0.064	19.778	0.006	0.006	0.000	0.000	0.000	0.000
142	B	75	PHE	0	-0.061	0.098	18.387	0.003	0.003	0.000	0.000	0.000	0.000
143	B	76	ALA	0	0.093	-0.085	20.751	0.013	0.013	0.000	0.000	0.000	0.000
144	B	76	ALA	0	-0.093	0.079	25.426	-0.007	-0.007	0.000	0.000	0.000	0.000
145	B	77	GLU	0	0.042	-0.140	22.151	-0.030	-0.030	0.000	0.000	0.000	0.000
146	B	77	GLU	-1	-0.940	-0.806	20.737	0.391	0.391	0.000	0.000	0.000	0.000
147	B	78	TYR	0	-0.023	-0.085	19.549	-0.044	-0.044	0.000	0.000	0.000	0.000
148	B	78	TYR	0	-0.103	0.044	18.353	0.031	0.031	0.000	0.000	0.000	0.000
149	B	79	ASN	0	0.128	-0.076	21.057	0.024	0.024	0.000	0.000	0.000	0.000
150	B	79	ASN	0	-0.145	0.042	22.094	-0.017	-0.017	0.000	0.000	0.000	0.000
151	B	80	SER	0	0.044	-0.086	23.812	-0.022	-0.022	0.000	0.000	0.000	0.000
152	B	80	SER	0	-0.044	0.073	25.679	0.009	0.009	0.000	0.000	0.000	0.000
153	B	81	ASP	0	0.067	-0.109	26.470	-0.024	-0.024	0.000	0.000	0.000	0.000
154	B	81	ASP	-1	-0.930	-0.796	29.684	0.224	0.224	0.000	0.000	0.000	0.000
155	B	82	LEU	0	0.099	-0.116	28.261	0.019	0.019	0.000	0.000	0.000	0.000
156	B	82	LEU	0	-0.059	0.138	26.660	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	83	HIS	0	0.077	-0.069	29.149	0.009	0.009	0.000	0.000	0.000	0.000
158	B	83	HIS	0	-0.015	0.117	33.851	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	84	GLN	0	0.114	-0.102	31.743	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	84	GLN	0	-0.160	0.061	30.812	0.008	0.008	0.000	0.000	0.000	0.000
161	B	85	PHE	0	0.064	-0.092	27.586	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	85	PHE	0	-0.062	0.102	24.404	0.006	0.006	0.000	0.000	0.000	0.000
163	B	86	PHE	0	0.016	-0.131	28.818	0.016	0.016	0.000	0.000	0.000	0.000
164	B	86	PHE	0	-0.026	0.121	27.400	0.002	0.002	0.000	0.000	0.000	0.000
165	B	87	GLU	0	0.211	-0.076	30.832	0.000	0.000	0.000	0.000	0.000	0.000
166	B	87	GLU	-1	-0.855	-0.742	34.126	0.190	0.190	0.000	0.000	0.000	0.000
167	B	88	PHE	0	0.066	-0.095	30.615	-0.015	-0.015	0.000	0.000	0.000	0.000
168	B	88	PHE	0	-0.070	0.100	27.508	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	89	LEU	0	0.002	-0.115	29.715	0.002	0.002	0.000	0.000	0.000	0.000
170	B	89	LEU	0	-0.040	0.116	26.364	0.000	0.000	0.000	0.000	0.000	0.000
171	B	90	TYR	0	0.176	-0.046	30.462	0.003	0.003	0.000	0.000	0.000	0.000
172	B	90	TYR	0	-0.112	0.062	34.517	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	91	ASN	0	0.017	-0.090	34.101	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	91	ASN	0	-0.164	0.028	35.044	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	92	HIS	0	-0.002	-0.120	31.518	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	92	HIS	1	0.736	0.984	30.982	-0.292	-0.292	0.000	0.000	0.000	0.000
177	B	93	GLY	0	0.045	-0.093	32.774	0.006	0.006	0.000	0.000	0.000	0.000
178	B	94	ILE	0	0.055	-0.014	29.803	-0.017	-0.017	0.000	0.000	0.000	0.000
179	B	94	ILE	0	-0.117	0.127	27.355	0.003	0.003	0.000	0.000	0.000	0.000
180	B	95	GLY	0	0.030	-0.119	31.188	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	96	THR	0	0.059	0.024	32.072	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	96	THR	0	-0.072	0.068	35.075	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	97	LEU	0	0.071	-0.081	35.219	-0.014	-0.014	0.000	0.000	0.000	0.000
184	B	97	LEU	0	-0.103	0.103	36.285	0.001	0.001	0.000	0.000	0.000	0.000
185	B	98	SER	0	0.114	-0.060	32.766	-0.011	-0.011	0.000	0.000	0.000	0.000
186	B	98	SER	0	-0.026	0.083	32.017	0.007	0.007	0.000	0.000	0.000	0.000
187	B	99	SER	0	0.035	-0.098	34.114	0.009	0.009	0.000	0.000	0.000	0.000
188	B	99	SER	0	-0.050	0.058	36.292	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	100	PRO	0	0.023	-0.106	30.863	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	101	LEU	0	0.109	0.034	31.110	0.001	0.001	0.000	0.000	0.000	0.000
191	B	101	LEU	0	-0.071	0.117	29.816	0.003	0.003	0.000	0.000	0.000	0.000
192	B	102	TYR	0	0.073	-0.107	32.037	0.003	0.003	0.000	0.000	0.000	0.000
193	B	102	TYR	0	-0.130	0.067	36.314	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	103	ILE	0	0.113	-0.071	35.129	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	103	ILE	0	-0.120	0.077	34.298	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	104	ALA	0	0.088	-0.095	30.783	-0.016	-0.016	0.000	0.000	0.000	0.000
197	B	104	ALA	0	-0.050	0.110	30.034	0.004	0.004	0.000	0.000	0.000	0.000
198	B	105	TRP	0	0.111	-0.083	32.182	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	105	TRP	0	-0.179	0.049	32.728	0.003	0.003	0.000	0.000	0.000	0.000
200	B	106	ALA	0	0.058	-0.141	33.356	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	106	ALA	0	-0.071	0.115	37.518	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	107	GLY	0	0.000	-0.099	34.831	-0.010	-0.010	0.000	0.000	0.000	0.000
203	B	108	HIS	0	0.121	0.038	32.381	-0.012	-0.012	0.000	0.000	0.000	0.000
204	B	108	HIS	0	-0.074	0.079	30.266	0.009	0.009	0.000	0.000	0.000	0.000
205	B	109	LEU	0	0.077	-0.098	33.524	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	109	LEU	0	-0.136	0.072	35.653	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	110	GLU	0	0.123	-0.118	36.746	-0.007	-0.007	0.000	0.000	0.000	0.000
208	B	110	GLU	-1	-0.897	-0.759	38.144	0.119	0.119	0.000	0.000	0.000	0.000
209	B	111	ALA	0	0.055	-0.107	35.277	-0.012	-0.012	0.000	0.000	0.000	0.000
210	B	111	ALA	0	-0.080	0.110	34.648	0.002	0.002	0.000	0.000	0.000	0.000
211	B	112	GLN	0	-0.015	-0.117	36.699	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	112	GLN	0	-0.074	0.096	33.404	0.010	0.010	0.000	0.000	0.000	0.000
213	B	113	GLY	0	0.026	-0.088	37.365	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	114	GLU	0	0.076	0.017	39.709	-0.009	-0.009	0.000	0.000	0.000	0.000
215	B	114	GLU	-1	-0.967	-0.828	38.620	0.132	0.132	0.000	0.000	0.000	0.000
216	B	115	LEU	0	0.075	-0.147	41.015	0.008	0.008	0.000	0.000	0.000	0.000
217	B	115	LEU	0	-0.047	0.127	42.120	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	116	GLN	0	0.164	-0.069	43.279	0.001	0.001	0.000	0.000	0.000	0.000
219	B	116	GLN	0	-0.105	0.094	45.176	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	117	HIS	0	0.060	-0.105	40.876	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	117	HIS	0	-0.142	0.046	40.042	0.002	0.002	0.000	0.000	0.000	0.000
222	B	118	ALA	0	0.108	-0.107	39.477	0.008	0.008	0.000	0.000	0.000	0.000
223	B	118	ALA	0	-0.061	0.127	39.742	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	119	SER	0	0.068	-0.078	40.463	0.006	0.006	0.000	0.000	0.000	0.000
225	B	119	SER	0	-0.051	0.057	45.114	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	120	ALA	0	0.057	-0.117	43.581	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	120	ALA	0	-0.093	0.108	42.734	0.000	0.000	0.000	0.000	0.000	0.000
228	B	121	VAL	0	0.028	-0.121	38.735	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	121	VAL	0	-0.109	0.118	36.669	0.001	0.001	0.000	0.000	0.000	0.000
230	B	122	LEU	0	0.104	-0.092	40.024	0.007	0.007	0.000	0.000	0.000	0.000
231	B	122	LEU	0	-0.057	0.105	38.956	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	123	GLN	0	0.097	-0.090	41.165	0.001	0.001	0.000	0.000	0.000	0.000
233	B	123	GLN	0	-0.060	0.113	44.917	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	124	ARG	0	0.025	-0.103	41.319	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	124	ARG	1	0.708	0.960	38.182	-0.179	-0.179	0.000	0.000	0.000	0.000
236	B	125	GLY	0	0.065	-0.086	39.725	0.001	0.001	0.000	0.000	0.000	0.000
237	B	126	ILE	0	0.083	0.002	40.408	0.003	0.003	0.000	0.000	0.000	0.000
238	B	126	ILE	0	-0.108	0.101	42.750	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	127	GLN	0	0.093	-0.109	43.706	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	127	GLN	0	-0.088	0.093	45.137	0.005	0.005	0.000	0.000	0.000	0.000
241	B	128	ASN	0	0.011	-0.127	41.446	-0.006	-0.006	0.000	0.000	0.000	0.000
242	B	128	ASN	0	-0.062	0.108	40.722	0.010	0.010	0.000	0.000	0.000	0.000
243	B	129	GLN	0	-0.011	-0.067	41.994	0.005	0.005	0.000	0.000	0.000	0.000
244	B	129	GLN	0	-0.057	0.086	43.551	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	130	ALA	0	0.149	-0.087	38.430	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	130	ALA	0	-0.082	0.100	37.427	0.001	0.001	0.000	0.000	0.000	0.000
247	B	131	GLU	0	0.020	-0.147	37.579	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	131	GLU	-1	-0.886	-0.792	37.615	0.145	0.145	0.000	0.000	0.000	0.000
249	B	132	PRO	0	0.006	-0.126	35.158	0.013	0.013	0.000	0.000	0.000	0.000
250	B	133	ARG	0	0.133	0.038	38.403	0.003	0.003	0.000	0.000	0.000	0.000
251	B	133	ARG	1	0.753	1.040	42.376	-0.128	-0.128	0.000	0.000	0.000	0.000
252	B	134	GLU	0	0.090	-0.132	41.678	0.001	0.001	0.000	0.000	0.000	0.000
253	B	134	GLU	-1	-0.839	-0.753	43.917	0.103	0.103	0.000	0.000	0.000	0.000
254	B	135	PHE	0	0.071	-0.092	38.982	-0.008	-0.008	0.000	0.000	0.000	0.000
255	B	135	PHE	0	-0.084	0.092	34.507	0.001	0.001	0.000	0.000	0.000	0.000
256	B	136	LEU	0	0.128	-0.096	39.585	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	136	LEU	0	-0.095	0.119	38.402	0.001	0.001	0.000	0.000	0.000	0.000
258	B	137	GLN	0	0.098	-0.078	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	137	GLN	0	-0.151	0.062	44.399	0.003	0.003	0.000	0.000	0.000	0.000
260	B	138	GLN	0	0.082	-0.113	43.039	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	138	GLN	0	-0.119	0.081	40.252	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	139	GLN	0	0.092	-0.087	39.743	-0.008	-0.008	0.000	0.000	0.000	0.000
263	B	139	GLN	0	-0.048	0.126	37.253	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	140	TYR	0	0.091	-0.083	41.227	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	140	TYR	0	-0.080	0.070	43.180	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	141	ARG	0	0.099	-0.091	43.707	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	141	ARG	1	0.693	0.973	46.283	-0.097	-0.097	0.000	0.000	0.000	0.000
268	B	142	LEU	0	0.109	-0.082	43.338	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	142	LEU	0	-0.142	0.068	41.583	0.001	0.001	0.000	0.000	0.000	0.000
270	B	143	PHE	0	0.127	-0.065	43.318	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	143	PHE	0	-0.110	0.071	41.883	0.001	0.001	0.000	0.000	0.000	0.000
272	B	144	GLN	0	0.063	-0.086	44.075	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	144	GLN	0	-0.110	0.057	47.207	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	145	THR	0	0.059	-0.057	47.731	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	145	THR	0	-0.124	0.028	46.801	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	146	ARG	0	0.148	-0.059	45.025	-0.005	-0.005	0.000	0.000	0.000	0.000
277	B	146	ARG	1	0.725	0.966	40.716	-0.108	-0.108	0.000	0.000	0.000	0.000
278	B	147	LEU	0	0.067	-0.086	46.557	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	147	LEU	0	-0.128	0.077	46.781	0.001	0.001	0.000	0.000	0.000	0.000
280	B	148	THR	0	-0.093	-0.113	48.289	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	148	THR	0	-0.085	0.017	50.973	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	149	GLU	0	0.099	-0.077	49.080	-0.005	-0.005	0.000	0.000	0.000	0.000
283	B	149	GLU	-1	-0.939	-0.816	47.009	0.078	0.078	0.000	0.000	0.000	0.000
284	B	150	THR	0	-0.106	-0.173	48.845	0.001	0.001	0.000	0.000	0.000	0.000
285	B	150	THR	0	0.035	0.042	51.785	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:ASP)