FMO DATABASE

FMODB ID: 5J8YZ

Calculation Name: 3BZB-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BZB

Chain ID: B

ChEMBL ID:

UniProt ID: D0VWS8

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	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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2272436.646674
FMO2-HF: Nuclear repulsion	2194999.590942
FMO2-HF: Total energy	-77437.055732
FMO2-MP2: Total energy	-77664.214269

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:29:ARG)

Summations of interaction energy for fragment #1(B:29:ARG)

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.
-107.148	-96.984	5.34	-7.139	-8.364	-0.071

Interaction energy analysis for fragmet #1(B:29:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.932 / q_NPA : 0.953

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	31	GLU	-1	-0.920	-0.962	2.082	-98.030	-90.647	3.562	-5.361	-5.584	-0.063
4	B	32	ARG	1	0.934	0.966	5.113	29.156	29.209	-0.001	-0.002	-0.050	0.000
5	B	33	TYR	0	-0.026	-0.041	8.656	-2.213	-2.213	0.000	0.000	0.000	0.000
6	B	34	GLN	0	0.034	0.052	11.117	0.584	0.584	0.000	0.000	0.000	0.000
7	B	35	SER	0	0.057	0.040	14.550	-0.463	-0.463	0.000	0.000	0.000	0.000
8	B	36	PRO	0	-0.027	-0.011	16.976	0.199	0.199	0.000	0.000	0.000	0.000
9	B	37	ALA	0	0.040	0.007	18.593	0.701	0.701	0.000	0.000	0.000	0.000
10	B	38	GLY	0	-0.031	-0.019	21.399	0.154	0.154	0.000	0.000	0.000	0.000
11	B	39	ALA	0	-0.013	0.006	21.593	0.496	0.496	0.000	0.000	0.000	0.000
12	B	40	PRO	0	-0.013	0.012	23.596	-0.029	-0.029	0.000	0.000	0.000	0.000
13	B	41	LEU	0	-0.004	0.014	20.749	0.248	0.248	0.000	0.000	0.000	0.000
14	B	42	GLN	0	-0.071	-0.069	21.059	-1.055	-1.055	0.000	0.000	0.000	0.000
15	B	43	CYS	0	-0.041	-0.021	18.016	0.026	0.026	0.000	0.000	0.000	0.000
16	B	44	SER	0	-0.017	-0.036	15.005	-0.387	-0.387	0.000	0.000	0.000	0.000
17	B	45	VAL	0	-0.012	0.013	11.125	0.495	0.495	0.000	0.000	0.000	0.000
18	B	46	GLN	0	-0.036	-0.028	8.754	-2.941	-2.941	0.000	0.000	0.000	0.000
19	B	47	VAL	0	0.029	0.020	6.171	1.967	1.967	0.000	0.000	0.000	0.000
20	B	48	GLN	0	0.007	-0.002	4.516	-5.729	-5.531	-0.001	-0.036	-0.161	0.000
21	B	49	THR	0	-0.003	-0.007	2.375	1.505	2.541	1.716	-0.973	-1.778	-0.001
22	B	50	THR	0	0.007	0.012	3.125	-6.414	-4.920	0.064	-0.767	-0.791	-0.007
23	B	62	SER	0	-0.026	-0.022	7.418	0.150	0.150	0.000	0.000	0.000	0.000
24	B	63	GLY	0	0.119	0.023	8.931	1.977	1.977	0.000	0.000	0.000	0.000
25	B	64	ALA	0	0.020	0.000	9.845	1.536	1.536	0.000	0.000	0.000	0.000
26	B	65	ARG	1	0.901	0.947	5.814	38.588	38.588	0.000	0.000	0.000	0.000
27	B	66	ALA	0	0.037	0.039	11.453	1.514	1.514	0.000	0.000	0.000	0.000
28	B	67	LEU	0	0.021	0.016	14.335	1.263	1.263	0.000	0.000	0.000	0.000
29	B	68	ALA	0	0.027	0.016	13.729	1.146	1.146	0.000	0.000	0.000	0.000
30	B	69	ASP	-1	-0.807	-0.911	14.626	-19.432	-19.432	0.000	0.000	0.000	0.000
31	B	70	THR	0	-0.095	-0.063	17.007	1.154	1.154	0.000	0.000	0.000	0.000
32	B	71	LEU	0	-0.013	-0.009	18.838	0.848	0.848	0.000	0.000	0.000	0.000
33	B	72	CYS	0	-0.024	-0.004	17.961	0.547	0.547	0.000	0.000	0.000	0.000
34	B	73	TRP	0	-0.028	-0.020	20.181	0.845	0.845	0.000	0.000	0.000	0.000
35	B	74	GLN	0	-0.042	-0.008	23.109	0.277	0.277	0.000	0.000	0.000	0.000
36	B	75	PRO	0	0.095	0.053	24.492	-0.020	-0.020	0.000	0.000	0.000	0.000
37	B	76	GLU	-1	-0.872	-0.955	25.462	-11.050	-11.050	0.000	0.000	0.000	0.000
38	B	77	LEU	0	-0.083	-0.038	23.737	0.253	0.253	0.000	0.000	0.000	0.000
39	B	78	ILE	0	-0.080	-0.015	22.488	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	79	ALA	0	0.029	0.034	26.201	0.188	0.188	0.000	0.000	0.000	0.000
41	B	80	GLY	0	-0.061	-0.037	28.327	0.313	0.313	0.000	0.000	0.000	0.000
42	B	81	LYS	1	0.870	0.952	28.339	10.410	10.410	0.000	0.000	0.000	0.000
43	B	82	THR	0	0.047	0.037	28.105	-0.437	-0.437	0.000	0.000	0.000	0.000
44	B	83	VAL	0	0.039	-0.008	22.339	-0.021	-0.021	0.000	0.000	0.000	0.000
45	B	84	CYS	0	-0.007	0.002	23.038	-0.220	-0.220	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.863	-0.923	15.765	-19.494	-19.494	0.000	0.000	0.000	0.000
47	B	86	LEU	0	-0.012	-0.008	19.669	0.151	0.151	0.000	0.000	0.000	0.000
48	B	87	GLY	0	0.007	-0.004	16.678	-0.431	-0.431	0.000	0.000	0.000	0.000
49	B	88	ALA	0	0.017	0.008	14.668	-1.189	-1.189	0.000	0.000	0.000	0.000
50	B	89	GLY	0	0.055	0.040	11.244	-1.471	-1.471	0.000	0.000	0.000	0.000
51	B	90	ALA	0	-0.035	-0.020	7.418	0.423	0.423	0.000	0.000	0.000	0.000
52	B	91	GLY	0	0.064	0.031	9.342	0.959	0.959	0.000	0.000	0.000	0.000
53	B	92	LEU	0	-0.047	-0.011	9.595	1.076	1.076	0.000	0.000	0.000	0.000
54	B	93	VAL	0	0.017	-0.004	12.213	1.257	1.257	0.000	0.000	0.000	0.000
55	B	94	SER	0	0.020	-0.005	15.263	1.526	1.526	0.000	0.000	0.000	0.000
56	B	95	ILE	0	-0.029	-0.006	12.546	1.054	1.054	0.000	0.000	0.000	0.000
57	B	96	VAL	0	-0.015	-0.018	15.381	0.886	0.886	0.000	0.000	0.000	0.000
58	B	97	ALA	0	0.036	-0.011	17.910	0.885	0.885	0.000	0.000	0.000	0.000
59	B	98	PHE	0	-0.005	-0.005	19.906	0.744	0.744	0.000	0.000	0.000	0.000
60	B	99	LEU	0	-0.016	-0.011	17.556	0.633	0.633	0.000	0.000	0.000	0.000
61	B	100	ALA	0	-0.008	-0.002	21.652	0.399	0.399	0.000	0.000	0.000	0.000
62	B	101	GLY	0	-0.047	-0.014	23.817	0.546	0.546	0.000	0.000	0.000	0.000
63	B	102	ALA	0	-0.011	0.006	24.493	0.477	0.477	0.000	0.000	0.000	0.000
64	B	103	ASP	-1	-0.980	-0.992	26.392	-10.127	-10.127	0.000	0.000	0.000	0.000
65	B	104	GLN	0	-0.017	-0.021	26.462	0.037	0.037	0.000	0.000	0.000	0.000
66	B	105	VAL	0	0.007	0.016	20.141	-0.101	-0.101	0.000	0.000	0.000	0.000
67	B	106	VAL	0	-0.017	-0.011	22.362	0.038	0.038	0.000	0.000	0.000	0.000
68	B	107	ALA	0	0.033	0.025	16.804	-0.233	-0.233	0.000	0.000	0.000	0.000
69	B	108	THR	0	-0.060	-0.032	18.763	0.477	0.477	0.000	0.000	0.000	0.000
70	B	109	ASP	-1	-0.775	-0.897	14.243	-21.107	-21.107	0.000	0.000	0.000	0.000
71	B	110	TYR	0	0.016	-0.004	16.854	1.562	1.562	0.000	0.000	0.000	0.000
72	B	111	PRO	0	-0.037	-0.030	17.173	-0.402	-0.402	0.000	0.000	0.000	0.000
73	B	112	ASP	-1	-0.854	-0.934	13.520	-18.228	-18.228	0.000	0.000	0.000	0.000
74	B	113	PRO	0	-0.016	0.003	14.911	-0.480	-0.480	0.000	0.000	0.000	0.000
75	B	114	GLU	-1	-0.901	-0.953	9.397	-19.811	-19.811	0.000	0.000	0.000	0.000
76	B	115	ILE	0	-0.044	-0.010	10.315	-1.378	-1.378	0.000	0.000	0.000	0.000
77	B	116	LEU	0	-0.009	-0.019	11.673	-0.285	-0.285	0.000	0.000	0.000	0.000
78	B	117	ASN	0	0.039	0.021	12.211	0.681	0.681	0.000	0.000	0.000	0.000
79	B	118	SER	0	-0.024	-0.004	7.794	-0.176	-0.176	0.000	0.000	0.000	0.000
80	B	119	LEU	0	0.023	0.031	9.753	-0.114	-0.114	0.000	0.000	0.000	0.000
81	B	120	GLU	-1	-0.923	-0.979	12.047	-14.231	-14.231	0.000	0.000	0.000	0.000
82	B	121	SER	0	-0.128	-0.064	10.266	0.375	0.375	0.000	0.000	0.000	0.000
83	B	122	ASN	0	0.016	-0.009	8.052	0.033	0.033	0.000	0.000	0.000	0.000
84	B	123	ILE	0	0.005	-0.004	11.644	0.555	0.555	0.000	0.000	0.000	0.000
85	B	124	ARG	1	0.903	0.951	14.849	16.002	16.002	0.000	0.000	0.000	0.000
86	B	125	GLU	-1	-1.005	-0.994	11.628	-19.197	-19.197	0.000	0.000	0.000	0.000
87	B	126	HIS	0	-0.052	-0.015	12.040	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	138	ARG	1	0.974	0.980	27.923	9.201	9.201	0.000	0.000	0.000	0.000
89	B	139	ALA	0	-0.017	-0.019	27.016	-0.248	-0.248	0.000	0.000	0.000	0.000
90	B	140	SER	0	0.039	0.027	22.099	-0.020	-0.020	0.000	0.000	0.000	0.000
91	B	141	PRO	0	-0.007	-0.003	19.406	0.316	0.316	0.000	0.000	0.000	0.000
92	B	142	LYS	1	0.914	0.973	20.874	11.294	11.294	0.000	0.000	0.000	0.000
93	B	143	VAL	0	0.019	0.020	16.298	-0.269	-0.269	0.000	0.000	0.000	0.000
94	B	144	VAL	0	-0.036	-0.024	19.390	0.625	0.625	0.000	0.000	0.000	0.000
95	B	145	PRO	0	0.006	0.006	19.957	-0.412	-0.412	0.000	0.000	0.000	0.000
96	B	146	TYR	0	-0.040	-0.050	20.782	0.620	0.620	0.000	0.000	0.000	0.000
97	B	147	ARG	1	0.865	0.950	21.582	11.546	11.546	0.000	0.000	0.000	0.000
98	B	148	TRP	0	0.050	0.004	18.185	0.721	0.721	0.000	0.000	0.000	0.000
99	B	149	GLY	0	-0.035	-0.012	24.505	0.110	0.110	0.000	0.000	0.000	0.000
100	B	150	ASP	-1	-0.822	-0.899	27.266	-10.780	-10.780	0.000	0.000	0.000	0.000
101	B	151	SER	0	-0.024	-0.011	29.047	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	152	PRO	0	0.070	0.014	28.796	-0.182	-0.182	0.000	0.000	0.000	0.000
103	B	153	ASP	-1	-0.859	-0.919	29.819	-9.020	-9.020	0.000	0.000	0.000	0.000
104	B	154	SER	0	-0.088	-0.057	26.608	0.058	0.058	0.000	0.000	0.000	0.000
105	B	155	LEU	0	0.087	0.038	25.039	-0.027	-0.027	0.000	0.000	0.000	0.000
106	B	156	GLN	0	-0.068	-0.007	27.660	0.159	0.159	0.000	0.000	0.000	0.000
107	B	157	ARG	1	0.925	0.950	31.099	9.400	9.400	0.000	0.000	0.000	0.000
108	B	158	CYS	0	-0.074	-0.029	26.393	0.094	0.094	0.000	0.000	0.000	0.000
109	B	159	THR	0	-0.058	-0.053	26.137	-0.052	-0.052	0.000	0.000	0.000	0.000
110	B	160	GLY	0	0.011	0.033	28.924	0.129	0.129	0.000	0.000	0.000	0.000
111	B	161	LEU	0	-0.009	-0.008	28.957	0.215	0.215	0.000	0.000	0.000	0.000
112	B	162	GLN	0	0.000	0.003	31.514	-0.290	-0.290	0.000	0.000	0.000	0.000
113	B	163	ARG	1	0.850	0.933	31.065	9.158	9.158	0.000	0.000	0.000	0.000
114	B	164	PHE	0	0.018	0.007	26.870	0.081	0.081	0.000	0.000	0.000	0.000
115	B	165	GLN	0	-0.035	-0.012	29.707	0.016	0.016	0.000	0.000	0.000	0.000
116	B	166	VAL	0	0.015	0.010	23.999	0.018	0.018	0.000	0.000	0.000	0.000
117	B	167	VAL	0	-0.011	0.001	23.488	-0.096	-0.096	0.000	0.000	0.000	0.000
118	B	168	LEU	0	-0.014	-0.018	19.017	0.029	0.029	0.000	0.000	0.000	0.000
119	B	169	LEU	0	0.019	-0.002	18.710	-0.222	-0.222	0.000	0.000	0.000	0.000
120	B	170	ALA	0	0.040	0.010	13.869	0.213	0.213	0.000	0.000	0.000	0.000
121	B	171	ASP	-1	-0.829	-0.919	11.948	-24.412	-24.412	0.000	0.000	0.000	0.000
122	B	172	LEU	0	-0.006	0.020	14.303	-0.382	-0.382	0.000	0.000	0.000	0.000
123	B	173	LEU	0	-0.022	-0.012	17.030	0.797	0.797	0.000	0.000	0.000	0.000
124	B	174	SER	0	0.011	0.015	14.124	0.915	0.915	0.000	0.000	0.000	0.000
125	B	175	PHE	0	0.030	0.013	17.275	0.321	0.321	0.000	0.000	0.000	0.000
126	B	176	HIS	0	0.086	0.014	19.752	0.140	0.140	0.000	0.000	0.000	0.000
127	B	177	GLN	0	-0.025	-0.003	23.300	0.532	0.532	0.000	0.000	0.000	0.000
128	B	178	ALA	0	-0.004	0.010	21.788	0.361	0.361	0.000	0.000	0.000	0.000
129	B	179	HIS	0	-0.039	-0.021	21.384	0.587	0.587	0.000	0.000	0.000	0.000
130	B	180	ASP	-1	-0.811	-0.909	24.955	-10.315	-10.315	0.000	0.000	0.000	0.000
131	B	181	ALA	0	-0.015	-0.004	25.206	0.243	0.243	0.000	0.000	0.000	0.000
132	B	182	LEU	0	0.031	0.028	20.627	0.287	0.287	0.000	0.000	0.000	0.000
133	B	183	LEU	0	0.003	0.016	24.935	0.122	0.122	0.000	0.000	0.000	0.000
134	B	184	ARG	1	0.856	0.919	28.055	10.767	10.767	0.000	0.000	0.000	0.000
135	B	185	SER	0	0.016	-0.003	25.675	0.150	0.150	0.000	0.000	0.000	0.000
136	B	186	VAL	0	0.029	0.017	25.238	0.230	0.230	0.000	0.000	0.000	0.000
137	B	187	LYS	1	0.822	0.892	27.779	9.721	9.721	0.000	0.000	0.000	0.000
138	B	188	MET	0	-0.054	-0.029	30.636	0.393	0.393	0.000	0.000	0.000	0.000
139	B	189	LEU	0	0.022	0.010	25.636	0.214	0.214	0.000	0.000	0.000	0.000
140	B	190	LEU	0	0.024	0.037	28.455	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	191	ALA	0	-0.008	-0.024	30.425	0.386	0.386	0.000	0.000	0.000	0.000
142	B	192	LEU	0	0.005	0.001	33.409	0.021	0.021	0.000	0.000	0.000	0.000
143	B	193	PRO	0	0.054	0.018	36.580	0.064	0.064	0.000	0.000	0.000	0.000
144	B	194	ALA	0	-0.054	-0.026	38.424	0.108	0.108	0.000	0.000	0.000	0.000
145	B	195	ASN	0	-0.048	-0.023	37.892	0.283	0.283	0.000	0.000	0.000	0.000
146	B	196	ASP	-1	-0.771	-0.910	33.580	-9.314	-9.314	0.000	0.000	0.000	0.000
147	B	197	PRO	0	-0.043	-0.007	35.654	-0.179	-0.179	0.000	0.000	0.000	0.000
148	B	198	THR	0	-0.082	-0.037	33.493	-0.164	-0.164	0.000	0.000	0.000	0.000
149	B	199	ALA	0	-0.002	0.025	31.215	-0.302	-0.302	0.000	0.000	0.000	0.000
150	B	200	VAL	0	-0.043	-0.027	26.985	0.093	0.093	0.000	0.000	0.000	0.000
151	B	201	ALA	0	0.019	0.002	25.158	-0.210	-0.210	0.000	0.000	0.000	0.000
152	B	202	LEU	0	-0.027	-0.009	21.910	0.178	0.178	0.000	0.000	0.000	0.000
153	B	203	VAL	0	-0.005	-0.004	20.329	-0.551	-0.551	0.000	0.000	0.000	0.000
154	B	204	THR	0	-0.005	0.026	14.874	0.567	0.567	0.000	0.000	0.000	0.000
155	B	205	PHE	0	-0.018	-0.010	15.486	-0.464	-0.464	0.000	0.000	0.000	0.000
156	B	206	THR	0	0.003	-0.008	11.251	0.265	0.265	0.000	0.000	0.000	0.000
157	B	207	HIS	0	-0.073	-0.037	14.194	0.265	0.265	0.000	0.000	0.000	0.000
158	B	208	HIS	0	0.018	0.003	10.345	0.342	0.342	0.000	0.000	0.000	0.000
159	B	209	ARG	1	0.863	0.896	15.809	15.146	15.146	0.000	0.000	0.000	0.000
160	B	210	PRO	0	-0.001	0.014	19.557	-0.052	-0.052	0.000	0.000	0.000	0.000
161	B	211	HIS	0	0.027	0.011	21.890	0.248	0.248	0.000	0.000	0.000	0.000
162	B	212	LEU	0	-0.032	-0.003	21.389	-0.237	-0.237	0.000	0.000	0.000	0.000
163	B	213	ALA	0	0.011	0.007	24.055	0.588	0.588	0.000	0.000	0.000	0.000
164	B	214	GLU	-1	-0.888	-0.962	26.056	-10.283	-10.283	0.000	0.000	0.000	0.000
165	B	215	ARG	0	0.023	0.018	22.356	-0.158	-0.158	0.000	0.000	0.000	0.000
166	B	216	ASP	-1	-0.812	-0.905	20.991	-14.679	-14.679	0.000	0.000	0.000	0.000
167	B	217	LEU	0	0.019	0.014	22.438	-0.327	-0.327	0.000	0.000	0.000	0.000
168	B	218	ALA	0	-0.046	-0.019	25.062	0.380	0.380	0.000	0.000	0.000	0.000
169	B	219	PHE	0	0.030	0.020	23.533	0.359	0.359	0.000	0.000	0.000	0.000
170	B	220	PHE	0	0.065	0.015	22.019	0.380	0.380	0.000	0.000	0.000	0.000
171	B	221	ARG	1	0.889	0.956	27.336	11.056	11.056	0.000	0.000	0.000	0.000
172	B	222	LEU	0	0.007	0.007	28.079	0.362	0.362	0.000	0.000	0.000	0.000
173	B	223	VAL	0	-0.042	-0.028	27.483	0.265	0.265	0.000	0.000	0.000	0.000
174	B	224	ASN	0	0.006	0.008	30.558	0.261	0.261	0.000	0.000	0.000	0.000
175	B	225	ALA	0	-0.044	0.000	33.287	0.291	0.291	0.000	0.000	0.000	0.000
176	B	226	ASP	-1	-0.845	-0.899	33.609	-8.906	-8.906	0.000	0.000	0.000	0.000
177	B	227	GLY	0	0.048	0.022	35.391	-0.029	-0.029	0.000	0.000	0.000	0.000
178	B	228	ALA	0	-0.051	-0.030	35.004	-0.024	-0.024	0.000	0.000	0.000	0.000
179	B	229	LEU	0	-0.024	-0.011	29.876	0.010	0.010	0.000	0.000	0.000	0.000
180	B	230	ILE	0	0.010	0.018	32.962	0.130	0.130	0.000	0.000	0.000	0.000
181	B	231	ALA	0	0.004	-0.010	27.888	-0.320	-0.320	0.000	0.000	0.000	0.000
182	B	232	GLU	-1	-0.805	-0.911	28.432	-9.509	-9.509	0.000	0.000	0.000	0.000
183	B	233	PRO	0	-0.020	-0.003	26.084	-0.443	-0.443	0.000	0.000	0.000	0.000
184	B	234	TRP	0	-0.021	-0.006	21.090	0.283	0.283	0.000	0.000	0.000	0.000
185	B	235	LEU	0	0.006	-0.005	23.024	0.290	0.290	0.000	0.000	0.000	0.000
186	B	236	SER	0	0.001	0.006	23.983	-0.194	-0.194	0.000	0.000	0.000	0.000
187	B	237	PRO	0	0.018	0.004	20.095	-0.387	-0.387	0.000	0.000	0.000	0.000
188	B	238	LEU	0	0.003	0.019	16.681	0.348	0.348	0.000	0.000	0.000	0.000
189	B	239	GLN	0	0.044	0.011	16.602	-0.296	-0.296	0.000	0.000	0.000	0.000
190	B	240	MET	0	0.001	0.017	11.417	-0.827	-0.827	0.000	0.000	0.000	0.000
191	B	256	GLN	0	0.002	0.005	14.804	0.386	0.386	0.000	0.000	0.000	0.000
192	B	257	VAL	0	-0.078	-0.042	12.865	-0.555	-0.555	0.000	0.000	0.000	0.000
193	B	258	HIS	0	0.007	-0.003	15.850	1.203	1.203	0.000	0.000	0.000	0.000
194	B	259	ARG	1	0.917	0.945	18.638	14.105	14.105	0.000	0.000	0.000	0.000
195	B	260	TRP	0	0.016	0.005	20.949	0.893	0.893	0.000	0.000	0.000	0.000
196	B	261	ARG	1	0.902	0.958	23.372	10.202	10.202	0.000	0.000	0.000	0.000
197	B	262	LEU	0	0.002	0.009	25.735	0.285	0.285	0.000	0.000	0.000	0.000
198	B	263	ARG	1	0.885	0.938	28.338	9.311	9.311	0.000	0.000	0.000	0.000
199	B	264	TRP	0	-0.002	0.007	31.537	0.164	0.164	0.000	0.000	0.000	0.000
200	B	265	ARG	1	0.920	0.961	34.896	8.318	8.318	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:ARG)