FMO DATABASE

FMODB ID: YVJ92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2272617.019025
FMO2-HF: Nuclear repulsion	2195178.980362
FMO2-HF: Total energy	-77438.038663
FMO2-MP2: Total energy	-77665.148893

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.
-115.228	-110.918	16.059	-9.926	-10.443	-0.09

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 : 0.900 / q_NPA : 0.933

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	-0.850	-0.903	1.748	-106.487	-105.318	13.546	-7.515	-7.201	-0.082
4	B	32	ARG	1	0.926	0.956	5.088	28.800	28.872	-0.001	-0.004	-0.066	0.000
5	B	33	TYR	0	-0.021	-0.056	8.632	-2.503	-2.503	0.000	0.000	0.000	0.000
6	B	34	GLN	0	0.022	0.056	11.019	0.729	0.729	0.000	0.000	0.000	0.000
7	B	35	SER	0	0.072	0.049	14.421	-0.561	-0.561	0.000	0.000	0.000	0.000
8	B	36	PRO	0	-0.031	-0.016	16.632	0.250	0.250	0.000	0.000	0.000	0.000
9	B	37	ALA	0	0.038	0.013	18.397	0.731	0.731	0.000	0.000	0.000	0.000
10	B	38	GLY	0	-0.021	-0.016	21.258	0.151	0.151	0.000	0.000	0.000	0.000
11	B	39	ALA	0	-0.020	0.007	21.374	0.510	0.510	0.000	0.000	0.000	0.000
12	B	40	PRO	0	-0.001	0.002	23.378	-0.015	-0.015	0.000	0.000	0.000	0.000
13	B	41	LEU	0	-0.008	0.017	20.554	0.244	0.244	0.000	0.000	0.000	0.000
14	B	42	GLN	0	-0.078	-0.058	20.883	-1.085	-1.085	0.000	0.000	0.000	0.000
15	B	43	CYS	0	-0.037	-0.024	17.986	0.048	0.048	0.000	0.000	0.000	0.000
16	B	44	SER	0	-0.027	-0.046	14.855	-0.376	-0.376	0.000	0.000	0.000	0.000
17	B	45	VAL	0	-0.002	0.013	11.313	0.505	0.505	0.000	0.000	0.000	0.000
18	B	46	GLN	0	-0.036	-0.025	8.861	-2.471	-2.471	0.000	0.000	0.000	0.000
19	B	47	VAL	0	0.018	0.019	6.484	2.026	2.026	0.000	0.000	0.000	0.000
20	B	48	GLN	0	0.002	-0.005	4.566	-5.987	-5.803	-0.001	-0.039	-0.144	0.000
21	B	49	THR	0	-0.021	-0.013	2.070	-0.701	0.749	2.452	-1.688	-2.214	-0.002
22	B	50	THR	0	0.013	0.017	3.085	-6.799	-5.364	0.063	-0.680	-0.818	-0.006
23	B	62	SER	0	-0.025	-0.021	7.113	0.049	0.049	0.000	0.000	0.000	0.000
24	B	63	GLY	0	0.105	0.032	8.649	2.117	2.117	0.000	0.000	0.000	0.000
25	B	64	ALA	0	0.010	0.002	9.417	1.591	1.591	0.000	0.000	0.000	0.000
26	B	65	ARG	1	0.823	0.893	5.390	41.742	41.742	0.000	0.000	0.000	0.000
27	B	66	ALA	0	0.037	0.042	11.089	1.597	1.597	0.000	0.000	0.000	0.000
28	B	67	LEU	0	0.022	0.012	14.146	1.358	1.358	0.000	0.000	0.000	0.000
29	B	68	ALA	0	0.032	0.013	13.384	1.214	1.214	0.000	0.000	0.000	0.000
30	B	69	ASP	-1	-0.779	-0.881	14.403	-19.946	-19.946	0.000	0.000	0.000	0.000
31	B	70	THR	0	-0.098	-0.051	16.692	1.288	1.288	0.000	0.000	0.000	0.000
32	B	71	LEU	0	-0.006	-0.002	17.991	0.839	0.839	0.000	0.000	0.000	0.000
33	B	72	CYS	0	-0.033	-0.017	17.622	0.560	0.560	0.000	0.000	0.000	0.000
34	B	73	TRP	0	-0.033	-0.026	19.905	0.888	0.888	0.000	0.000	0.000	0.000
35	B	74	GLN	0	-0.072	-0.020	22.796	0.391	0.391	0.000	0.000	0.000	0.000
36	B	75	PRO	0	0.087	0.049	24.012	0.008	0.008	0.000	0.000	0.000	0.000
37	B	76	GLU	-1	-0.838	-0.941	25.169	-11.233	-11.233	0.000	0.000	0.000	0.000
38	B	77	LEU	0	-0.088	-0.036	23.366	0.236	0.236	0.000	0.000	0.000	0.000
39	B	78	ILE	0	-0.069	-0.028	21.705	-0.027	-0.027	0.000	0.000	0.000	0.000
40	B	79	ALA	0	0.020	0.036	25.880	0.194	0.194	0.000	0.000	0.000	0.000
41	B	80	GLY	0	-0.051	-0.033	28.044	0.320	0.320	0.000	0.000	0.000	0.000
42	B	81	LYS	1	0.837	0.932	28.118	10.418	10.418	0.000	0.000	0.000	0.000
43	B	82	THR	0	0.032	0.029	28.040	-0.437	-0.437	0.000	0.000	0.000	0.000
44	B	83	VAL	0	0.003	-0.021	22.239	-0.041	-0.041	0.000	0.000	0.000	0.000
45	B	84	CYS	0	-0.032	-0.002	22.815	-0.089	-0.089	0.000	0.000	0.000	0.000
46	B	85	GLU	-1	-0.820	-0.887	15.319	-19.776	-19.776	0.000	0.000	0.000	0.000
47	B	86	LEU	0	-0.008	0.007	19.395	0.157	0.157	0.000	0.000	0.000	0.000
48	B	87	GLY	0	0.002	-0.008	16.332	-0.467	-0.467	0.000	0.000	0.000	0.000
49	B	88	ALA	0	0.015	0.008	14.330	-1.258	-1.258	0.000	0.000	0.000	0.000
50	B	89	GLY	0	0.047	0.033	10.950	-1.550	-1.550	0.000	0.000	0.000	0.000
51	B	90	ALA	0	-0.036	-0.023	7.043	0.470	0.470	0.000	0.000	0.000	0.000
52	B	91	GLY	0	0.067	0.026	9.085	1.022	1.022	0.000	0.000	0.000	0.000
53	B	92	LEU	0	-0.045	-0.012	9.402	1.085	1.085	0.000	0.000	0.000	0.000
54	B	93	VAL	0	0.010	-0.005	12.197	1.273	1.273	0.000	0.000	0.000	0.000
55	B	94	SER	0	0.009	-0.031	14.957	1.556	1.556	0.000	0.000	0.000	0.000
56	B	95	ILE	0	-0.043	-0.011	12.557	1.119	1.119	0.000	0.000	0.000	0.000
57	B	96	VAL	0	-0.018	-0.017	15.177	0.907	0.907	0.000	0.000	0.000	0.000
58	B	97	ALA	0	0.044	-0.004	17.778	0.913	0.913	0.000	0.000	0.000	0.000
59	B	98	PHE	0	-0.016	-0.006	19.924	0.764	0.764	0.000	0.000	0.000	0.000
60	B	99	LEU	0	-0.011	-0.008	17.899	0.644	0.644	0.000	0.000	0.000	0.000
61	B	100	ALA	0	-0.022	-0.004	21.759	0.422	0.422	0.000	0.000	0.000	0.000
62	B	101	GLY	0	-0.033	-0.012	23.598	0.554	0.554	0.000	0.000	0.000	0.000
63	B	102	ALA	0	-0.019	0.004	24.400	0.490	0.490	0.000	0.000	0.000	0.000
64	B	103	ASP	-1	-0.971	-0.992	26.383	-10.244	-10.244	0.000	0.000	0.000	0.000
65	B	104	GLN	0	-0.011	-0.017	26.329	0.010	0.010	0.000	0.000	0.000	0.000
66	B	105	VAL	0	0.003	0.014	20.161	-0.114	-0.114	0.000	0.000	0.000	0.000
67	B	106	VAL	0	-0.010	-0.008	22.132	0.035	0.035	0.000	0.000	0.000	0.000
68	B	107	ALA	0	0.040	0.030	16.555	-0.242	-0.242	0.000	0.000	0.000	0.000
69	B	108	THR	0	-0.066	-0.052	18.436	0.555	0.555	0.000	0.000	0.000	0.000
70	B	109	ASP	-1	-0.776	-0.888	14.279	-21.222	-21.222	0.000	0.000	0.000	0.000
71	B	110	TYR	0	0.031	0.006	16.837	1.613	1.613	0.000	0.000	0.000	0.000
72	B	111	PRO	0	-0.033	-0.028	17.147	-0.407	-0.407	0.000	0.000	0.000	0.000
73	B	112	ASP	-1	-0.839	-0.925	13.336	-18.213	-18.213	0.000	0.000	0.000	0.000
74	B	113	PRO	0	-0.019	-0.001	14.895	-0.497	-0.497	0.000	0.000	0.000	0.000
75	B	114	GLU	-1	-0.903	-0.945	9.375	-19.730	-19.730	0.000	0.000	0.000	0.000
76	B	115	ILE	0	-0.039	-0.022	10.312	-1.451	-1.451	0.000	0.000	0.000	0.000
77	B	116	LEU	0	-0.019	-0.018	11.655	-0.257	-0.257	0.000	0.000	0.000	0.000
78	B	117	ASN	0	0.008	0.006	11.991	0.886	0.886	0.000	0.000	0.000	0.000
79	B	118	SER	0	-0.020	-0.002	7.791	-0.243	-0.243	0.000	0.000	0.000	0.000
80	B	119	LEU	0	0.007	0.024	9.783	-0.078	-0.078	0.000	0.000	0.000	0.000
81	B	120	GLU	-1	-0.859	-0.924	12.067	-13.988	-13.988	0.000	0.000	0.000	0.000
82	B	121	SER	0	-0.029	-0.026	10.178	0.366	0.366	0.000	0.000	0.000	0.000
83	B	122	ASN	0	-0.019	-0.010	7.946	-0.035	-0.035	0.000	0.000	0.000	0.000
84	B	123	ILE	0	0.009	-0.006	11.696	0.542	0.542	0.000	0.000	0.000	0.000
85	B	124	ARG	1	0.827	0.896	15.019	15.960	15.960	0.000	0.000	0.000	0.000
86	B	125	GLU	-1	-1.001	-0.990	11.300	-19.561	-19.561	0.000	0.000	0.000	0.000
87	B	126	HIS	0	-0.036	-0.006	12.280	-0.204	-0.204	0.000	0.000	0.000	0.000
88	B	138	ARG	1	0.974	0.979	27.903	9.304	9.304	0.000	0.000	0.000	0.000
89	B	139	ALA	0	-0.018	-0.019	26.954	-0.255	-0.255	0.000	0.000	0.000	0.000
90	B	140	SER	0	0.032	0.027	22.094	-0.023	-0.023	0.000	0.000	0.000	0.000
91	B	141	PRO	0	0.002	-0.001	19.337	0.320	0.320	0.000	0.000	0.000	0.000
92	B	142	LYS	1	0.902	0.968	20.910	11.213	11.213	0.000	0.000	0.000	0.000
93	B	143	VAL	0	0.025	0.018	16.312	-0.273	-0.273	0.000	0.000	0.000	0.000
94	B	144	VAL	0	-0.045	-0.031	19.407	0.630	0.630	0.000	0.000	0.000	0.000
95	B	145	PRO	0	0.007	0.005	19.953	-0.418	-0.418	0.000	0.000	0.000	0.000
96	B	146	TYR	0	-0.043	-0.054	20.763	0.606	0.606	0.000	0.000	0.000	0.000
97	B	147	ARG	1	0.840	0.921	21.475	11.566	11.566	0.000	0.000	0.000	0.000
98	B	148	TRP	0	0.052	-0.002	17.520	0.684	0.684	0.000	0.000	0.000	0.000
99	B	149	GLY	0	-0.031	-0.009	24.304	0.110	0.110	0.000	0.000	0.000	0.000
100	B	150	ASP	-1	-0.811	-0.884	27.269	-10.865	-10.865	0.000	0.000	0.000	0.000
101	B	151	SER	0	-0.020	-0.001	29.008	0.010	0.010	0.000	0.000	0.000	0.000
102	B	152	PRO	0	0.062	0.012	28.547	-0.131	-0.131	0.000	0.000	0.000	0.000
103	B	153	ASP	-1	-0.797	-0.867	29.539	-9.060	-9.060	0.000	0.000	0.000	0.000
104	B	154	SER	0	0.014	0.002	26.886	0.104	0.104	0.000	0.000	0.000	0.000
105	B	155	LEU	0	0.065	0.027	24.502	-0.016	-0.016	0.000	0.000	0.000	0.000
106	B	156	GLN	0	-0.058	-0.005	27.609	0.218	0.218	0.000	0.000	0.000	0.000
107	B	157	ARG	1	0.821	0.873	30.984	9.328	9.328	0.000	0.000	0.000	0.000
108	B	158	CYS	0	-0.079	-0.029	26.390	0.098	0.098	0.000	0.000	0.000	0.000
109	B	159	THR	0	-0.061	-0.053	26.024	-0.057	-0.057	0.000	0.000	0.000	0.000
110	B	160	GLY	0	0.009	0.030	28.939	0.124	0.124	0.000	0.000	0.000	0.000
111	B	161	LEU	0	-0.013	-0.007	28.607	0.191	0.191	0.000	0.000	0.000	0.000
112	B	162	GLN	0	-0.006	-0.006	31.229	-0.229	-0.229	0.000	0.000	0.000	0.000
113	B	163	ARG	1	0.844	0.928	30.830	9.189	9.189	0.000	0.000	0.000	0.000
114	B	164	PHE	0	0.025	0.007	26.935	0.081	0.081	0.000	0.000	0.000	0.000
115	B	165	GLN	0	-0.021	-0.007	29.386	-0.036	-0.036	0.000	0.000	0.000	0.000
116	B	166	VAL	0	0.016	0.008	23.691	0.025	0.025	0.000	0.000	0.000	0.000
117	B	167	VAL	0	-0.003	0.003	23.035	-0.087	-0.087	0.000	0.000	0.000	0.000
118	B	168	LEU	0	-0.011	-0.014	18.643	0.032	0.032	0.000	0.000	0.000	0.000
119	B	169	LEU	0	0.016	-0.001	18.294	-0.217	-0.217	0.000	0.000	0.000	0.000
120	B	170	ALA	0	0.037	0.010	13.420	0.214	0.214	0.000	0.000	0.000	0.000
121	B	171	ASP	-1	-0.812	-0.903	11.316	-25.167	-25.167	0.000	0.000	0.000	0.000
122	B	172	LEU	0	-0.009	0.016	13.884	-0.426	-0.426	0.000	0.000	0.000	0.000
123	B	173	LEU	0	-0.013	-0.009	16.614	0.815	0.815	0.000	0.000	0.000	0.000
124	B	174	SER	0	-0.009	0.012	13.857	1.026	1.026	0.000	0.000	0.000	0.000
125	B	175	PHE	0	0.032	0.014	16.818	0.331	0.331	0.000	0.000	0.000	0.000
126	B	176	HIS	0	0.071	0.003	19.298	0.119	0.119	0.000	0.000	0.000	0.000
127	B	177	GLN	0	-0.018	0.001	22.843	0.571	0.571	0.000	0.000	0.000	0.000
128	B	178	ALA	0	-0.004	0.009	21.326	0.374	0.374	0.000	0.000	0.000	0.000
129	B	179	HIS	0	-0.041	-0.025	20.884	0.637	0.637	0.000	0.000	0.000	0.000
130	B	180	ASP	-1	-0.779	-0.880	24.516	-10.501	-10.501	0.000	0.000	0.000	0.000
131	B	181	ALA	0	0.007	0.008	24.884	0.231	0.231	0.000	0.000	0.000	0.000
132	B	182	LEU	0	0.020	0.028	20.170	0.282	0.282	0.000	0.000	0.000	0.000
133	B	183	LEU	0	0.003	0.010	24.545	0.131	0.131	0.000	0.000	0.000	0.000
134	B	184	ARG	1	0.843	0.900	27.648	10.862	10.862	0.000	0.000	0.000	0.000
135	B	185	SER	0	0.011	-0.002	25.308	0.153	0.153	0.000	0.000	0.000	0.000
136	B	186	VAL	0	0.023	0.012	24.922	0.229	0.229	0.000	0.000	0.000	0.000
137	B	187	LYS	1	0.785	0.877	27.386	9.722	9.722	0.000	0.000	0.000	0.000
138	B	188	MET	0	-0.048	-0.023	30.247	0.416	0.416	0.000	0.000	0.000	0.000
139	B	189	LEU	0	0.027	0.018	25.381	0.219	0.219	0.000	0.000	0.000	0.000
140	B	190	LEU	0	0.018	0.033	27.964	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	191	ALA	0	-0.008	-0.025	30.046	0.397	0.397	0.000	0.000	0.000	0.000
142	B	192	LEU	0	0.014	0.006	33.039	0.031	0.031	0.000	0.000	0.000	0.000
143	B	193	PRO	0	0.044	0.013	36.195	0.066	0.066	0.000	0.000	0.000	0.000
144	B	194	ALA	0	-0.055	-0.026	38.026	0.109	0.109	0.000	0.000	0.000	0.000
145	B	195	ASN	0	-0.050	-0.026	37.452	0.254	0.254	0.000	0.000	0.000	0.000
146	B	196	ASP	-1	-0.748	-0.892	33.390	-9.409	-9.409	0.000	0.000	0.000	0.000
147	B	197	PRO	0	-0.040	-0.010	35.267	-0.183	-0.183	0.000	0.000	0.000	0.000
148	B	198	THR	0	-0.075	-0.037	32.540	-0.057	-0.057	0.000	0.000	0.000	0.000
149	B	199	ALA	0	-0.020	0.016	30.827	-0.322	-0.322	0.000	0.000	0.000	0.000
150	B	200	VAL	0	-0.033	-0.023	26.411	0.099	0.099	0.000	0.000	0.000	0.000
151	B	201	ALA	0	0.018	0.008	24.674	-0.213	-0.213	0.000	0.000	0.000	0.000
152	B	202	LEU	0	-0.012	-0.002	21.521	0.182	0.182	0.000	0.000	0.000	0.000
153	B	203	VAL	0	-0.003	-0.007	19.913	-0.584	-0.584	0.000	0.000	0.000	0.000
154	B	204	THR	0	-0.011	0.002	14.949	0.233	0.233	0.000	0.000	0.000	0.000
155	B	205	PHE	0	-0.018	-0.009	15.108	-0.407	-0.407	0.000	0.000	0.000	0.000
156	B	206	THR	0	-0.013	-0.029	10.762	0.304	0.304	0.000	0.000	0.000	0.000
157	B	207	HIS	0	-0.065	-0.036	13.813	0.264	0.264	0.000	0.000	0.000	0.000
158	B	208	HIS	0	0.031	0.011	10.109	0.508	0.508	0.000	0.000	0.000	0.000
159	B	209	ARG	1	0.853	0.887	15.468	15.538	15.538	0.000	0.000	0.000	0.000
160	B	210	PRO	0	-0.007	0.009	19.229	-0.085	-0.085	0.000	0.000	0.000	0.000
161	B	211	HIS	0	0.027	0.012	21.595	0.148	0.148	0.000	0.000	0.000	0.000
162	B	212	LEU	0	-0.043	-0.012	21.130	-0.246	-0.246	0.000	0.000	0.000	0.000
163	B	213	ALA	0	0.006	-0.001	23.658	0.604	0.604	0.000	0.000	0.000	0.000
164	B	214	GLU	-1	-0.832	-0.910	25.643	-10.423	-10.423	0.000	0.000	0.000	0.000
165	B	215	ARG	0	0.003	0.011	22.068	-0.155	-0.155	0.000	0.000	0.000	0.000
166	B	216	ASP	-1	-0.749	-0.854	21.378	-14.589	-14.589	0.000	0.000	0.000	0.000
167	B	217	LEU	0	0.032	0.018	22.013	-0.351	-0.351	0.000	0.000	0.000	0.000
168	B	218	ALA	0	-0.058	-0.024	24.597	0.385	0.385	0.000	0.000	0.000	0.000
169	B	219	PHE	0	0.047	0.026	23.058	0.368	0.368	0.000	0.000	0.000	0.000
170	B	220	PHE	0	0.057	0.015	21.454	0.391	0.391	0.000	0.000	0.000	0.000
171	B	221	ARG	1	0.820	0.898	26.919	11.049	11.049	0.000	0.000	0.000	0.000
172	B	222	LEU	0	0.015	0.012	27.788	0.366	0.366	0.000	0.000	0.000	0.000
173	B	223	VAL	0	-0.043	-0.032	27.103	0.275	0.275	0.000	0.000	0.000	0.000
174	B	224	ASN	0	-0.011	0.000	30.141	0.328	0.328	0.000	0.000	0.000	0.000
175	B	225	ALA	0	-0.038	0.007	32.864	0.297	0.297	0.000	0.000	0.000	0.000
176	B	226	ASP	-1	-0.824	-0.894	33.218	-8.985	-8.985	0.000	0.000	0.000	0.000
177	B	227	GLY	0	0.047	0.023	34.978	-0.034	-0.034	0.000	0.000	0.000	0.000
178	B	228	ALA	0	-0.060	-0.031	34.541	-0.034	-0.034	0.000	0.000	0.000	0.000
179	B	229	LEU	0	-0.007	-0.002	29.527	0.016	0.016	0.000	0.000	0.000	0.000
180	B	230	ILE	0	0.008	0.019	32.432	0.128	0.128	0.000	0.000	0.000	0.000
181	B	231	ALA	0	-0.028	-0.019	27.459	-0.317	-0.317	0.000	0.000	0.000	0.000
182	B	232	GLU	-1	-0.753	-0.843	28.065	-9.638	-9.638	0.000	0.000	0.000	0.000
183	B	233	PRO	0	0.017	0.004	25.754	-0.440	-0.440	0.000	0.000	0.000	0.000
184	B	234	TRP	0	-0.021	-0.008	20.642	0.263	0.263	0.000	0.000	0.000	0.000
185	B	235	LEU	0	0.014	0.002	22.753	0.290	0.290	0.000	0.000	0.000	0.000
186	B	236	SER	0	0.003	0.007	23.709	-0.195	-0.195	0.000	0.000	0.000	0.000
187	B	237	PRO	0	0.015	0.004	19.727	-0.381	-0.381	0.000	0.000	0.000	0.000
188	B	238	LEU	0	-0.003	0.019	16.415	0.361	0.361	0.000	0.000	0.000	0.000
189	B	239	GLN	0	0.040	0.019	16.379	-0.156	-0.156	0.000	0.000	0.000	0.000
190	B	240	MET	0	0.006	0.020	11.285	-0.495	-0.495	0.000	0.000	0.000	0.000
191	B	256	GLN	0	-0.014	-0.011	14.493	0.513	0.513	0.000	0.000	0.000	0.000
192	B	257	VAL	0	-0.072	-0.044	12.551	-0.558	-0.558	0.000	0.000	0.000	0.000
193	B	258	HIS	0	0.004	-0.002	15.549	1.188	1.188	0.000	0.000	0.000	0.000
194	B	259	ARG	1	0.921	0.937	18.310	14.326	14.326	0.000	0.000	0.000	0.000
195	B	260	TRP	0	0.014	0.001	20.644	0.927	0.927	0.000	0.000	0.000	0.000
196	B	261	ARG	1	0.859	0.919	23.049	10.270	10.270	0.000	0.000	0.000	0.000
197	B	262	LEU	0	-0.002	0.003	25.131	0.293	0.293	0.000	0.000	0.000	0.000
198	B	263	ARG	1	0.867	0.916	27.944	9.452	9.452	0.000	0.000	0.000	0.000
199	B	264	TRP	0	-0.002	0.003	31.109	0.179	0.179	0.000	0.000	0.000	0.000
200	B	265	ARG	1	0.944	0.971	34.470	8.375	8.375	0.000	0.000	0.000	0.000

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