FMO DATABASE

FMODB ID: NZV3Q

Calculation Name: 4A1G-B-Xray540

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

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-1497437.533673
FMO2-HF: Nuclear repulsion	1435293.842002
FMO2-HF: Total energy	-62143.691671
FMO2-MP2: Total energy	-62326.019187

3D Structure Molmil

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.
-7.614	-3.167	3.645	-4.029	-4.064	0.028

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 : 0.132 / q_NPA : 0.001

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	-0.044	0.079	4.149	-0.506	-0.123	0.000	-0.176	-0.207	0.000
5	B	4	PRO	0	0.052	-0.104	3.793	3.288	4.562	-0.012	-0.608	-0.655	0.004
6	B	5	GLU	0	0.143	0.022	6.363	0.118	0.118	0.000	0.000	0.000	0.000
7	B	5	GLU	-1	-1.002	-0.850	7.531	2.122	2.122	0.000	0.000	0.000	0.000
8	B	6	ASN	0	0.050	-0.097	4.106	-1.877	-1.765	0.004	-0.005	-0.110	0.001
9	B	6	ASN	0	-0.126	0.055	3.176	-2.536	-1.012	0.206	-1.138	-0.591	0.012
10	B	7	VAL	0	0.077	-0.107	4.124	-1.272	-0.900	0.010	-0.127	-0.255	0.001
11	B	7	VAL	0	-0.067	0.127	2.507	-0.611	-0.815	3.068	-1.423	-1.441	0.008
12	B	8	LEU	0	0.186	-0.058	4.637	-2.141	-2.074	0.000	-0.051	-0.017	0.000
13	B	8	LEU	0	-0.077	0.108	8.627	-0.088	-0.088	0.000	0.000	0.000	0.000
14	B	9	GLN	0	0.102	-0.074	7.843	-0.786	-0.786	0.000	0.000	0.000	0.000
15	B	9	GLN	0	-0.082	0.082	7.674	0.192	0.192	0.000	0.000	0.000	0.000
16	B	10	MET	0	0.049	-0.091	7.043	-0.788	-0.788	0.000	0.000	0.000	0.000
17	B	10	MET	0	-0.085	0.089	2.689	-0.867	-0.325	0.313	-0.322	-0.534	0.002
18	B	11	LEU	0	0.128	-0.069	8.184	-0.605	-0.605	0.000	0.000	0.000	0.000
19	B	11	LEU	0	-0.070	0.114	10.350	-0.014	-0.014	0.000	0.000	0.000	0.000
20	B	12	GLU	0	0.144	-0.092	10.918	-0.361	-0.361	0.000	0.000	0.000	0.000
21	B	12	GLU	-1	-1.010	-0.847	12.163	1.167	1.167	0.000	0.000	0.000	0.000
22	B	13	ALA	0	0.104	-0.092	11.646	-0.283	-0.283	0.000	0.000	0.000	0.000
23	B	13	ALA	0	-0.089	0.105	11.263	0.012	0.012	0.000	0.000	0.000	0.000
24	B	14	HIS	0	0.048	-0.110	12.172	-0.225	-0.225	0.000	0.000	0.000	0.000
25	B	14	HIS	0	-0.148	0.055	10.187	-0.199	-0.199	0.000	0.000	0.000	0.000
26	B	15	MET	0	0.071	-0.127	13.889	-0.173	-0.173	0.000	0.000	0.000	0.000
27	B	15	MET	0	-0.072	0.118	15.214	-0.060	-0.060	0.000	0.000	0.000	0.000
28	B	16	GLN	0	0.074	-0.101	15.800	-0.114	-0.114	0.000	0.000	0.000	0.000
29	B	16	GLN	0	-0.137	0.081	16.368	0.045	0.045	0.000	0.000	0.000	0.000
30	B	17	SER	0	-0.058	-0.143	16.451	-0.089	-0.089	0.000	0.000	0.000	0.000
31	B	17	SER	0	-0.088	0.045	15.797	-0.024	-0.024	0.000	0.000	0.000	0.000
32	B	18	TYR	0	0.034	-0.105	17.792	-0.091	-0.091	0.000	0.000	0.000	0.000
33	B	18	TYR	0	-0.079	0.110	17.896	-0.008	-0.008	0.000	0.000	0.000	0.000
34	B	19	LYS	0	0.061	-0.075	19.363	0.009	0.009	0.000	0.000	0.000	0.000
35	B	19	LYS	1	0.847	1.052	22.582	-0.331	-0.331	0.000	0.000	0.000	0.000
36	B	20	GLY	0	-0.014	-0.109	23.101	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	21	ASN	0	0.103	0.033	25.381	0.020	0.020	0.000	0.000	0.000	0.000
38	B	21	ASN	0	-0.141	0.047	27.694	0.001	0.001	0.000	0.000	0.000	0.000
39	B	22	ASP	0	0.021	-0.094	24.205	0.002	0.002	0.000	0.000	0.000	0.000
40	B	22	ASP	-1	-0.820	-0.764	23.968	0.350	0.350	0.000	0.000	0.000	0.000
41	B	23	PRO	0	0.139	-0.068	20.252	0.002	0.002	0.000	0.000	0.000	0.000
42	B	24	LEU	0	0.092	-0.012	19.301	0.070	0.070	0.000	0.000	0.000	0.000
43	B	24	LEU	0	-0.095	0.112	20.319	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	25	GLY	0	-0.001	-0.109	19.822	0.018	0.018	0.000	0.000	0.000	0.000
45	B	26	GLU	0	0.080	0.022	17.053	-0.031	-0.031	0.000	0.000	0.000	0.000
46	B	26	GLU	-1	-0.882	-0.809	16.053	0.466	0.466	0.000	0.000	0.000	0.000
47	B	27	TRP	0	0.067	-0.112	14.941	0.048	0.048	0.000	0.000	0.000	0.000
48	B	27	TRP	0	-0.051	0.097	14.294	0.028	0.028	0.000	0.000	0.000	0.000
49	B	28	GLU	0	0.124	-0.071	15.162	0.108	0.108	0.000	0.000	0.000	0.000
50	B	28	GLU	-1	-0.997	-0.866	19.020	0.333	0.333	0.000	0.000	0.000	0.000
51	B	29	ARG	0	0.103	-0.069	16.091	-0.014	-0.014	0.000	0.000	0.000	0.000
52	B	29	ARG	1	0.762	0.995	15.787	-0.379	-0.379	0.000	0.000	0.000	0.000
53	B	30	TYR	0	0.104	-0.072	12.137	-0.106	-0.106	0.000	0.000	0.000	0.000
54	B	30	TYR	0	-0.127	0.057	6.473	-0.025	-0.025	0.000	0.000	0.000	0.000
55	B	31	ILE	0	0.037	-0.124	11.508	0.100	0.100	0.000	0.000	0.000	0.000
56	B	31	ILE	0	-0.075	0.091	13.406	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	32	GLN	0	0.149	-0.050	13.100	-0.017	-0.017	0.000	0.000	0.000	0.000
58	B	32	GLN	0	-0.119	0.077	15.987	-0.036	-0.036	0.000	0.000	0.000	0.000
59	B	33	TRP	0	0.104	-0.058	11.688	-0.104	-0.104	0.000	0.000	0.000	0.000
60	B	33	TRP	0	-0.092	0.067	5.653	0.061	0.061	0.000	0.000	0.000	0.000
61	B	34	VAL	0	0.005	-0.092	8.706	-0.260	-0.260	0.000	0.000	0.000	0.000
62	B	34	VAL	0	-0.074	0.080	7.662	0.103	0.103	0.000	0.000	0.000	0.000
63	B	35	GLU	0	0.137	-0.086	9.623	-0.071	-0.071	0.000	0.000	0.000	0.000
64	B	35	GLU	-1	-0.956	-0.841	14.050	0.402	0.402	0.000	0.000	0.000	0.000
65	B	36	GLU	0	0.043	-0.127	12.968	-0.057	-0.057	0.000	0.000	0.000	0.000
66	B	36	GLU	-1	-1.041	-0.867	13.513	-0.040	-0.040	0.000	0.000	0.000	0.000
67	B	37	ASN	0	0.075	-0.071	10.065	-0.058	-0.058	0.000	0.000	0.000	0.000
68	B	37	ASN	0	-0.201	0.020	9.424	-0.151	-0.151	0.000	0.000	0.000	0.000
69	B	38	PHE	0	-0.021	-0.108	8.216	-0.297	-0.297	0.000	0.000	0.000	0.000
70	B	38	PHE	0	-0.121	0.079	5.615	0.170	0.170	0.000	0.000	0.000	0.000
71	B	39	PRO	0	0.067	-0.110	9.632	0.158	0.158	0.000	0.000	0.000	0.000
72	B	40	GLU	0	0.016	-0.029	10.601	0.096	0.096	0.000	0.000	0.000	0.000
73	B	40	GLU	-1	-0.981	-0.859	8.549	-1.132	-1.132	0.000	0.000	0.000	0.000
74	B	41	ASN	0	0.031	-0.065	10.567	-0.043	-0.043	0.000	0.000	0.000	0.000
75	B	41	ASN	0	-0.068	0.064	7.524	0.216	0.216	0.000	0.000	0.000	0.000
76	B	42	LYS	0	0.123	-0.095	10.690	0.134	0.134	0.000	0.000	0.000	0.000
77	B	42	LYS	1	0.896	1.098	14.090	-0.320	-0.320	0.000	0.000	0.000	0.000
78	B	43	GLU	0	0.095	-0.125	11.377	0.083	0.083	0.000	0.000	0.000	0.000
79	B	43	GLU	-1	-0.977	-0.823	10.825	0.645	0.645	0.000	0.000	0.000	0.000
80	B	44	TYR	0	0.072	-0.083	7.932	0.176	0.176	0.000	0.000	0.000	0.000
81	B	44	TYR	0	-0.012	0.099	3.070	-0.145	0.232	0.056	-0.179	-0.254	0.000
82	B	45	LEU	0	0.162	-0.050	8.910	0.250	0.250	0.000	0.000	0.000	0.000
83	B	45	LEU	0	-0.092	0.106	12.233	-0.033	-0.033	0.000	0.000	0.000	0.000
84	B	46	ILE	0	0.080	-0.091	11.962	0.056	0.056	0.000	0.000	0.000	0.000
85	B	46	ILE	0	-0.068	0.096	14.097	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	47	THR	0	0.035	-0.110	11.411	-0.165	-0.165	0.000	0.000	0.000	0.000
87	B	47	THR	0	-0.027	0.088	10.523	0.004	0.004	0.000	0.000	0.000	0.000
88	B	48	LEU	0	0.102	-0.089	11.651	0.017	0.017	0.000	0.000	0.000	0.000
89	B	48	LEU	0	-0.094	0.104	9.574	0.018	0.018	0.000	0.000	0.000	0.000
90	B	49	LEU	0	0.036	-0.119	12.399	-0.051	-0.051	0.000	0.000	0.000	0.000
91	B	49	LEU	0	-0.085	0.100	15.228	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	50	GLU	0	0.124	-0.097	15.700	-0.102	-0.102	0.000	0.000	0.000	0.000
93	B	50	GLU	-1	-0.962	-0.806	16.334	0.799	0.799	0.000	0.000	0.000	0.000
94	B	51	HIS	0	0.097	-0.099	14.852	-0.145	-0.145	0.000	0.000	0.000	0.000
95	B	51	HIS	0	-0.113	0.082	13.652	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	52	LEU	0	0.122	-0.084	16.212	-0.039	-0.039	0.000	0.000	0.000	0.000
97	B	52	LEU	0	-0.119	0.090	16.482	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	53	MET	0	0.019	-0.125	17.809	-0.068	-0.068	0.000	0.000	0.000	0.000
99	B	53	MET	0	-0.097	0.080	20.124	-0.033	-0.033	0.000	0.000	0.000	0.000
100	B	54	LYS	0	0.062	-0.094	19.805	-0.084	-0.084	0.000	0.000	0.000	0.000
101	B	54	LYS	1	0.735	0.973	16.814	-0.897	-0.897	0.000	0.000	0.000	0.000
102	B	55	GLU	0	0.063	-0.077	19.260	-0.067	-0.067	0.000	0.000	0.000	0.000
103	B	55	GLU	-1	-0.966	-0.844	18.407	0.670	0.670	0.000	0.000	0.000	0.000
104	B	56	PHE	0	0.029	-0.123	20.427	-0.057	-0.057	0.000	0.000	0.000	0.000
105	B	56	PHE	0	-0.070	0.095	18.929	-0.018	-0.018	0.000	0.000	0.000	0.000
106	B	57	LEU	0	0.143	-0.110	23.196	-0.050	-0.050	0.000	0.000	0.000	0.000
107	B	57	LEU	0	-0.033	0.109	24.024	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	58	ASP	0	-0.015	-0.088	25.559	-0.040	-0.040	0.000	0.000	0.000	0.000
109	B	58	ASP	-1	-0.904	-0.800	26.306	0.433	0.433	0.000	0.000	0.000	0.000
110	B	59	LYS	0	0.044	-0.120	26.663	-0.032	-0.032	0.000	0.000	0.000	0.000
111	B	59	LYS	1	0.729	1.006	23.405	-0.510	-0.510	0.000	0.000	0.000	0.000
112	B	60	LYS	0	0.127	-0.075	27.881	0.003	0.003	0.000	0.000	0.000	0.000
113	B	60	LYS	1	0.872	1.052	32.286	-0.235	-0.235	0.000	0.000	0.000	0.000
114	B	61	LYS	0	0.061	-0.092	29.444	-0.018	-0.018	0.000	0.000	0.000	0.000
115	B	61	LYS	1	0.723	0.991	26.272	-0.323	-0.323	0.000	0.000	0.000	0.000
116	B	62	TYR	0	0.010	-0.129	26.569	-0.026	-0.026	0.000	0.000	0.000	0.000
117	B	62	TYR	0	-0.071	0.081	24.482	0.011	0.011	0.000	0.000	0.000	0.000
118	B	63	HIS	0	0.162	-0.075	27.944	0.015	0.015	0.000	0.000	0.000	0.000
119	B	63	HIS	0	-0.110	0.091	28.710	-0.024	-0.024	0.000	0.000	0.000	0.000
120	B	64	ASN	0	0.078	-0.048	30.103	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	64	ASN	0	-0.108	0.068	32.862	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	65	ASP	0	0.123	-0.108	27.763	-0.026	-0.026	0.000	0.000	0.000	0.000
123	B	65	ASP	-1	-0.875	-0.785	26.916	0.304	0.304	0.000	0.000	0.000	0.000
124	B	66	PRO	0	-0.019	-0.121	27.341	0.018	0.018	0.000	0.000	0.000	0.000
125	B	67	ARG	0	0.093	0.035	24.066	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	67	ARG	1	0.780	0.983	22.809	-0.327	-0.327	0.000	0.000	0.000	0.000
127	B	68	PHE	0	0.084	-0.058	23.009	0.026	0.026	0.000	0.000	0.000	0.000
128	B	68	PHE	0	-0.019	0.099	21.994	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	69	ILE	0	0.082	-0.082	23.813	0.030	0.030	0.000	0.000	0.000	0.000
130	B	69	ILE	0	-0.103	0.083	27.631	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	70	SER	0	0.098	-0.056	24.440	0.001	0.001	0.000	0.000	0.000	0.000
132	B	70	SER	0	-0.051	0.064	23.827	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	71	TYR	0	0.038	-0.090	20.486	-0.023	-0.023	0.000	0.000	0.000	0.000
134	B	71	TYR	0	-0.053	0.095	17.243	0.014	0.014	0.000	0.000	0.000	0.000
135	B	72	CYS	0	0.139	-0.106	21.236	0.036	0.036	0.000	0.000	0.000	0.000
136	B	72	CYS	0	-0.143	0.067	24.191	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	73	LEU	0	0.037	-0.105	23.692	0.002	0.002	0.000	0.000	0.000	0.000
138	B	73	LEU	0	-0.142	0.080	25.394	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	74	LYS	0	0.110	-0.061	20.378	-0.028	-0.028	0.000	0.000	0.000	0.000
140	B	74	LYS	1	0.754	0.974	18.204	-0.352	-0.352	0.000	0.000	0.000	0.000
141	B	75	PHE	0	0.156	-0.065	19.695	-0.010	-0.010	0.000	0.000	0.000	0.000
142	B	75	PHE	0	-0.063	0.101	18.340	0.004	0.004	0.000	0.000	0.000	0.000
143	B	76	ALA	0	0.085	-0.090	20.641	0.011	0.011	0.000	0.000	0.000	0.000
144	B	76	ALA	0	-0.087	0.088	25.384	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	77	GLU	0	0.050	-0.140	22.781	-0.017	-0.017	0.000	0.000	0.000	0.000
146	B	77	GLU	-1	-1.014	-0.860	21.643	0.251	0.251	0.000	0.000	0.000	0.000
147	B	78	TYR	0	-0.038	-0.091	19.682	-0.039	-0.039	0.000	0.000	0.000	0.000
148	B	78	TYR	0	-0.089	0.072	17.698	0.020	0.020	0.000	0.000	0.000	0.000
149	B	79	ASN	0	0.120	-0.078	21.165	0.018	0.018	0.000	0.000	0.000	0.000
150	B	79	ASN	0	-0.156	0.038	22.226	-0.008	-0.008	0.000	0.000	0.000	0.000
151	B	80	SER	0	0.076	-0.073	23.884	-0.023	-0.023	0.000	0.000	0.000	0.000
152	B	80	SER	0	-0.055	0.070	25.724	0.009	0.009	0.000	0.000	0.000	0.000
153	B	81	ASP	0	0.054	-0.101	26.453	-0.022	-0.022	0.000	0.000	0.000	0.000
154	B	81	ASP	-1	-0.935	-0.805	29.444	0.201	0.201	0.000	0.000	0.000	0.000
155	B	82	LEU	0	0.101	-0.122	28.158	0.018	0.018	0.000	0.000	0.000	0.000
156	B	82	LEU	0	-0.053	0.133	26.705	-0.004	-0.004	0.000	0.000	0.000	0.000
157	B	83	HIS	0	0.095	-0.066	29.092	0.010	0.010	0.000	0.000	0.000	0.000
158	B	83	HIS	0	-0.011	0.121	33.800	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	84	GLN	0	0.106	-0.094	31.370	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	84	GLN	0	-0.167	0.055	30.423	0.011	0.011	0.000	0.000	0.000	0.000
161	B	85	PHE	0	0.080	-0.091	27.346	0.000	0.000	0.000	0.000	0.000	0.000
162	B	85	PHE	0	-0.072	0.099	24.275	0.007	0.007	0.000	0.000	0.000	0.000
163	B	86	PHE	0	0.026	-0.125	28.601	0.017	0.017	0.000	0.000	0.000	0.000
164	B	86	PHE	0	-0.032	0.116	27.515	0.001	0.001	0.000	0.000	0.000	0.000
165	B	87	GLU	0	0.222	-0.062	30.733	0.001	0.001	0.000	0.000	0.000	0.000
166	B	87	GLU	-1	-0.870	-0.766	34.082	0.171	0.171	0.000	0.000	0.000	0.000
167	B	88	PHE	0	0.071	-0.093	30.354	-0.013	-0.013	0.000	0.000	0.000	0.000
168	B	88	PHE	0	-0.079	0.101	27.486	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	89	LEU	0	0.020	-0.120	29.631	0.002	0.002	0.000	0.000	0.000	0.000
170	B	89	LEU	0	-0.033	0.125	26.294	0.000	0.000	0.000	0.000	0.000	0.000
171	B	90	TYR	0	0.142	-0.072	30.400	0.003	0.003	0.000	0.000	0.000	0.000
172	B	90	TYR	0	-0.105	0.064	34.453	-0.006	-0.006	0.000	0.000	0.000	0.000
173	B	91	ASN	0	0.056	-0.083	33.997	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	91	ASN	0	-0.184	0.028	34.857	-0.009	-0.009	0.000	0.000	0.000	0.000
175	B	92	HIS	0	-0.028	-0.118	31.727	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	92	HIS	1	0.724	0.969	31.101	-0.273	-0.273	0.000	0.000	0.000	0.000
177	B	93	GLY	0	0.024	-0.100	32.588	0.010	0.010	0.000	0.000	0.000	0.000
178	B	94	ILE	0	0.061	-0.036	29.702	-0.011	-0.011	0.000	0.000	0.000	0.000
179	B	94	ILE	0	-0.126	0.129	27.381	0.002	0.002	0.000	0.000	0.000	0.000
180	B	95	GLY	0	0.038	-0.112	31.038	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	96	THR	0	0.063	0.044	31.852	-0.012	-0.012	0.000	0.000	0.000	0.000
182	B	96	THR	0	-0.039	0.073	34.781	0.000	0.000	0.000	0.000	0.000	0.000
183	B	97	LEU	0	0.063	-0.077	34.966	-0.013	-0.013	0.000	0.000	0.000	0.000
184	B	97	LEU	0	-0.093	0.102	35.822	0.001	0.001	0.000	0.000	0.000	0.000
185	B	98	SER	0	0.154	-0.049	32.605	-0.011	-0.011	0.000	0.000	0.000	0.000
186	B	98	SER	0	-0.063	0.063	30.938	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	99	SER	0	0.020	-0.103	34.090	0.005	0.005	0.000	0.000	0.000	0.000
188	B	99	SER	0	-0.050	0.064	36.080	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	100	PRO	0	0.015	-0.100	30.632	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	101	LEU	0	0.124	0.037	30.859	-0.003	-0.003	0.000	0.000	0.000	0.000
191	B	101	LEU	0	-0.064	0.112	29.431	0.003	0.003	0.000	0.000	0.000	0.000
192	B	102	TYR	0	0.075	-0.095	31.776	0.002	0.002	0.000	0.000	0.000	0.000
193	B	102	TYR	0	-0.136	0.065	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	103	ILE	0	0.127	-0.061	34.911	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	103	ILE	0	-0.130	0.074	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	104	ALA	0	0.080	-0.095	30.655	-0.014	-0.014	0.000	0.000	0.000	0.000
197	B	104	ALA	0	-0.055	0.106	29.928	0.004	0.004	0.000	0.000	0.000	0.000
198	B	105	TRP	0	0.108	-0.077	32.071	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	105	TRP	0	-0.185	0.038	32.645	0.002	0.002	0.000	0.000	0.000	0.000
200	B	106	ALA	0	0.046	-0.146	33.205	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	106	ALA	0	-0.062	0.116	37.538	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	107	GLY	0	-0.003	-0.095	34.918	-0.008	-0.008	0.000	0.000	0.000	0.000
203	B	108	HIS	0	0.135	0.048	32.403	-0.012	-0.012	0.000	0.000	0.000	0.000
204	B	108	HIS	0	-0.059	0.088	30.748	0.005	0.005	0.000	0.000	0.000	0.000
205	B	109	LEU	0	0.077	-0.095	33.623	-0.004	-0.004	0.000	0.000	0.000	0.000
206	B	109	LEU	0	-0.135	0.067	35.564	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	110	GLU	0	0.142	-0.115	36.703	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	110	GLU	-1	-0.886	-0.750	38.302	0.089	0.089	0.000	0.000	0.000	0.000
209	B	111	ALA	0	0.049	-0.108	35.496	-0.009	-0.009	0.000	0.000	0.000	0.000
210	B	111	ALA	0	-0.083	0.106	34.836	0.001	0.001	0.000	0.000	0.000	0.000
211	B	112	GLN	0	-0.010	-0.116	36.804	-0.007	-0.007	0.000	0.000	0.000	0.000
212	B	112	GLN	0	-0.095	0.079	33.891	0.001	0.001	0.000	0.000	0.000	0.000
213	B	113	GLY	0	0.018	-0.085	37.390	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	114	GLU	0	0.048	0.005	39.668	-0.007	-0.007	0.000	0.000	0.000	0.000
215	B	114	GLU	-1	-0.984	-0.836	38.409	0.113	0.113	0.000	0.000	0.000	0.000
216	B	115	LEU	0	0.098	-0.131	40.989	0.007	0.007	0.000	0.000	0.000	0.000
217	B	115	LEU	0	-0.054	0.132	42.339	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	116	GLN	0	0.173	-0.083	43.433	0.001	0.001	0.000	0.000	0.000	0.000
219	B	116	GLN	0	-0.107	0.099	45.024	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	117	HIS	0	0.054	-0.109	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	117	HIS	0	-0.133	0.049	39.854	0.003	0.003	0.000	0.000	0.000	0.000
222	B	118	ALA	0	0.129	-0.098	39.504	0.008	0.008	0.000	0.000	0.000	0.000
223	B	118	ALA	0	-0.053	0.139	39.930	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	119	SER	0	0.053	-0.088	40.519	0.004	0.004	0.000	0.000	0.000	0.000
225	B	119	SER	0	-0.044	0.067	45.135	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	120	ALA	0	0.053	-0.116	43.317	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	120	ALA	0	-0.093	0.104	42.392	0.000	0.000	0.000	0.000	0.000	0.000
228	B	121	VAL	0	0.023	-0.127	38.648	0.001	0.001	0.000	0.000	0.000	0.000
229	B	121	VAL	0	-0.107	0.117	36.596	0.000	0.000	0.000	0.000	0.000	0.000
230	B	122	LEU	0	0.107	-0.087	39.941	0.006	0.006	0.000	0.000	0.000	0.000
231	B	122	LEU	0	-0.061	0.107	39.012	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	123	GLN	0	0.094	-0.094	41.123	0.001	0.001	0.000	0.000	0.000	0.000
233	B	123	GLN	0	-0.075	0.110	44.934	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	124	ARG	0	0.044	-0.106	41.416	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	124	ARG	1	0.716	0.972	38.121	-0.158	-0.158	0.000	0.000	0.000	0.000
236	B	125	GLY	0	0.064	-0.080	39.654	0.002	0.002	0.000	0.000	0.000	0.000
237	B	126	ILE	0	0.088	-0.011	40.284	0.003	0.003	0.000	0.000	0.000	0.000
238	B	126	ILE	0	-0.085	0.110	42.795	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	127	GLN	0	0.055	-0.112	43.427	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	127	GLN	0	-0.106	0.093	44.842	0.004	0.004	0.000	0.000	0.000	0.000
241	B	128	ASN	0	0.030	-0.118	40.941	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	128	ASN	0	-0.043	0.121	40.183	0.009	0.009	0.000	0.000	0.000	0.000
243	B	129	GLN	0	-0.046	-0.084	41.872	0.004	0.004	0.000	0.000	0.000	0.000
244	B	129	GLN	0	-0.055	0.081	43.076	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	130	ALA	0	0.152	-0.082	38.268	0.001	0.001	0.000	0.000	0.000	0.000
246	B	130	ALA	0	-0.076	0.093	37.199	0.001	0.001	0.000	0.000	0.000	0.000
247	B	131	GLU	0	0.012	-0.155	37.350	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	131	GLU	-1	-0.885	-0.790	37.216	0.120	0.120	0.000	0.000	0.000	0.000
249	B	132	PRO	0	-0.023	-0.126	35.226	0.011	0.011	0.000	0.000	0.000	0.000
250	B	133	ARG	0	0.160	0.044	38.494	0.001	0.001	0.000	0.000	0.000	0.000
251	B	133	ARG	1	0.776	1.049	42.619	-0.107	-0.107	0.000	0.000	0.000	0.000
252	B	134	GLU	0	0.092	-0.136	41.829	0.001	0.001	0.000	0.000	0.000	0.000
253	B	134	GLU	-1	-0.959	-0.806	43.346	0.082	0.082	0.000	0.000	0.000	0.000
254	B	135	PHE	0	0.076	-0.095	38.606	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	135	PHE	0	-0.082	0.091	34.175	0.001	0.001	0.000	0.000	0.000	0.000
256	B	136	LEU	0	0.146	-0.112	39.462	-0.003	-0.003	0.000	0.000	0.000	0.000
257	B	136	LEU	0	-0.101	0.125	38.508	0.001	0.001	0.000	0.000	0.000	0.000
258	B	137	GLN	0	0.065	-0.095	40.254	0.000	0.000	0.000	0.000	0.000	0.000
259	B	137	GLN	0	-0.146	0.061	44.481	0.002	0.002	0.000	0.000	0.000	0.000
260	B	138	GLN	0	0.105	-0.114	43.030	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	138	GLN	0	-0.120	0.090	40.195	-0.004	-0.004	0.000	0.000	0.000	0.000
262	B	139	GLN	0	0.076	-0.091	39.686	-0.007	-0.007	0.000	0.000	0.000	0.000
263	B	139	GLN	0	-0.040	0.128	37.592	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	140	TYR	0	0.100	-0.093	41.166	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	140	TYR	0	-0.081	0.077	43.006	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	141	ARG	0	0.075	-0.099	43.382	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	141	ARG	1	0.803	1.046	45.967	-0.073	-0.073	0.000	0.000	0.000	0.000
268	B	142	LEU	0	0.115	-0.081	43.349	-0.004	-0.004	0.000	0.000	0.000	0.000
269	B	142	LEU	0	-0.138	0.073	41.560	0.000	0.000	0.000	0.000	0.000	0.000
270	B	143	PHE	0	0.114	-0.057	43.180	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	143	PHE	0	-0.098	0.070	42.024	0.002	0.002	0.000	0.000	0.000	0.000
272	B	144	GLN	0	0.092	-0.077	44.025	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	144	GLN	0	-0.116	0.055	47.085	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	145	THR	0	0.027	-0.072	47.435	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	145	THR	0	-0.091	0.054	46.724	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	146	ARG	0	0.175	-0.058	44.965	-0.005	-0.005	0.000	0.000	0.000	0.000
277	B	146	ARG	1	0.709	0.958	40.746	-0.079	-0.079	0.000	0.000	0.000	0.000
278	B	147	LEU	0	0.085	-0.070	46.481	-0.003	-0.003	0.000	0.000	0.000	0.000
279	B	147	LEU	0	-0.133	0.076	46.455	0.001	0.001	0.000	0.000	0.000	0.000
280	B	148	THR	0	-0.053	-0.112	48.200	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	148	THR	0	-0.081	0.038	50.827	0.000	0.000	0.000	0.000	0.000	0.000
282	B	149	GLU	0	0.013	-0.120	49.161	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	149	GLU	-1	-0.957	-0.840	47.024	0.053	0.053	0.000	0.000	0.000	0.000
284	B	150	THR	0	-0.082	-0.158	48.979	0.002	0.002	0.000	0.000	0.000	0.000
285	B	150	THR	0	0.021	0.040	51.495	-0.001	-0.001	0.000	0.000	0.000	0.000

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