FMO DATABASE

FMODB ID: J4LG9

Calculation Name: 2AZE-B-Xray540

Preferred Name: Transcription factor E2F1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2AZE

Chain ID: B

ChEMBL ID: CHEMBL4382

UniProt ID: Q01094

Base Structure: X-ray

Registration Date: 2025-07-14

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	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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-563158.839769
FMO2-HF: Nuclear repulsion	522023.080037
FMO2-HF: Total energy	-41135.759732
FMO2-MP2: Total energy	-41251.364719

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:201:GLY)

Summations of interaction energy for fragment #1(B:201:GLY)

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.
-11.094	-5.404	3.959	-4.797	-4.852	-0.019

Interaction energy analysis for fragmet #1(B:201:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.020

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	202	ARG	1	0.886	1.071	2.435	-0.161	1.059	0.630	-0.886	-0.964	0.007
4	B	203	LEU	0	0.086	-0.095	3.501	-1.408	1.112	0.000	-1.388	-1.132	0.004
5	B	203	LEU	0	-0.091	0.104	4.930	0.247	0.247	0.000	0.000	0.000	0.000
6	B	204	GLU	0	0.031	-0.162	3.524	2.192	2.493	0.003	-0.094	-0.210	0.000
7	B	204	GLU	-1	-0.886	-0.792	2.255	-14.290	-12.787	3.327	-2.386	-2.445	-0.030
8	B	205	GLY	0	-0.017	-0.094	4.204	1.613	1.759	-0.001	-0.043	-0.101	0.000
9	B	206	LEU	0	0.149	0.020	5.822	0.793	0.793	0.000	0.000	0.000	0.000
10	B	206	LEU	0	-0.098	0.095	8.021	0.065	0.065	0.000	0.000	0.000	0.000
11	B	207	THR	0	0.028	-0.067	7.958	0.536	0.536	0.000	0.000	0.000	0.000
12	B	207	THR	0	-0.072	0.055	7.985	0.193	0.193	0.000	0.000	0.000	0.000
13	B	208	GLN	0	0.094	-0.105	8.303	0.461	0.461	0.000	0.000	0.000	0.000
14	B	208	GLN	0	-0.089	0.097	7.609	-0.449	-0.449	0.000	0.000	0.000	0.000
15	B	209	ASP	0	0.122	-0.122	9.834	0.302	0.302	0.000	0.000	0.000	0.000
16	B	209	ASP	-1	-1.006	-0.835	10.765	-1.530	-1.530	0.000	0.000	0.000	0.000
17	B	210	LEU	0	0.026	-0.118	11.973	0.217	0.217	0.000	0.000	0.000	0.000
18	B	210	LEU	0	-0.086	0.096	13.010	0.015	0.015	0.000	0.000	0.000	0.000
19	B	211	ARG	0	0.103	-0.082	13.060	0.152	0.152	0.000	0.000	0.000	0.000
20	B	211	ARG	1	0.815	1.051	13.040	0.777	0.777	0.000	0.000	0.000	0.000
21	B	212	GLN	0	0.079	-0.104	14.183	0.114	0.114	0.000	0.000	0.000	0.000
22	B	212	GLN	0	-0.102	0.076	12.636	-0.134	-0.134	0.000	0.000	0.000	0.000
23	B	213	LEU	0	0.038	-0.119	16.009	0.096	0.096	0.000	0.000	0.000	0.000
24	B	213	LEU	0	-0.048	0.120	16.038	0.002	0.002	0.000	0.000	0.000	0.000
25	B	214	GLN	0	0.191	-0.041	17.564	0.067	0.067	0.000	0.000	0.000	0.000
26	B	214	GLN	0	-0.091	0.101	18.242	-0.054	-0.054	0.000	0.000	0.000	0.000
27	B	215	GLU	0	0.084	-0.105	18.851	0.057	0.057	0.000	0.000	0.000	0.000
28	B	215	GLU	-1	-1.005	-0.851	19.217	-0.388	-0.388	0.000	0.000	0.000	0.000
29	B	216	SER	0	0.051	-0.104	20.132	0.051	0.051	0.000	0.000	0.000	0.000
30	B	216	SER	0	-0.077	0.066	20.082	0.004	0.004	0.000	0.000	0.000	0.000
31	B	217	GLU	0	0.085	-0.130	21.947	0.044	0.044	0.000	0.000	0.000	0.000
32	B	217	GLU	-1	-1.001	-0.809	22.726	-0.395	-0.395	0.000	0.000	0.000	0.000
33	B	218	GLN	0	0.074	-0.093	23.472	0.034	0.034	0.000	0.000	0.000	0.000
34	B	218	GLN	0	-0.108	0.070	22.731	-0.031	-0.031	0.000	0.000	0.000	0.000
35	B	219	GLN	0	0.064	-0.109	24.860	0.031	0.031	0.000	0.000	0.000	0.000
36	B	219	GLN	0	-0.136	0.079	23.572	0.003	0.003	0.000	0.000	0.000	0.000
37	B	220	LEU	0	0.107	-0.131	26.257	0.029	0.029	0.000	0.000	0.000	0.000
38	B	220	LEU	0	-0.096	0.133	25.991	0.001	0.001	0.000	0.000	0.000	0.000
39	B	221	ASP	0	0.113	-0.135	27.815	0.025	0.025	0.000	0.000	0.000	0.000
40	B	221	ASP	-1	-0.986	-0.810	28.005	-0.278	-0.278	0.000	0.000	0.000	0.000
41	B	222	HIS	0	0.103	-0.079	29.400	0.020	0.020	0.000	0.000	0.000	0.000
42	B	222	HIS	0	-0.101	0.080	30.050	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	223	LEU	0	0.035	-0.152	30.934	0.018	0.018	0.000	0.000	0.000	0.000
44	B	223	LEU	0	-0.080	0.126	30.254	0.002	0.002	0.000	0.000	0.000	0.000
45	B	224	MET	0	0.095	-0.078	32.252	0.017	0.017	0.000	0.000	0.000	0.000
46	B	224	MET	0	-0.071	0.119	30.589	0.004	0.004	0.000	0.000	0.000	0.000
47	B	225	ASN	0	0.113	-0.091	33.684	0.014	0.014	0.000	0.000	0.000	0.000
48	B	225	ASN	0	-0.114	0.077	33.903	0.009	0.009	0.000	0.000	0.000	0.000
49	B	226	ILE	0	0.088	-0.076	35.449	0.011	0.011	0.000	0.000	0.000	0.000
50	B	226	ILE	0	-0.090	0.094	34.644	0.001	0.001	0.000	0.000	0.000	0.000
51	B	227	CYS	0	0.080	-0.118	36.660	0.012	0.012	0.000	0.000	0.000	0.000
52	B	227	CYS	0	-0.137	0.107	36.852	0.002	0.002	0.000	0.000	0.000	0.000
53	B	228	THR	0	0.026	-0.120	38.038	0.009	0.009	0.000	0.000	0.000	0.000
54	B	228	THR	0	-0.026	0.071	37.282	0.001	0.001	0.000	0.000	0.000	0.000
55	B	229	THR	0	-0.006	-0.091	39.780	0.007	0.007	0.000	0.000	0.000	0.000
56	B	229	THR	0	-0.041	0.055	39.325	0.001	0.001	0.000	0.000	0.000	0.000
57	B	230	GLN	0	0.035	-0.097	41.415	0.007	0.007	0.000	0.000	0.000	0.000
58	B	230	GLN	0	-0.068	0.093	41.496	0.004	0.004	0.000	0.000	0.000	0.000
59	B	231	LEU	0	0.088	-0.088	42.660	0.007	0.007	0.000	0.000	0.000	0.000
60	B	231	LEU	0	-0.067	0.106	41.347	0.000	0.000	0.000	0.000	0.000	0.000
61	B	232	ARG	0	0.109	-0.084	43.963	0.006	0.006	0.000	0.000	0.000	0.000
62	B	232	ARG	1	0.851	1.066	40.756	0.125	0.125	0.000	0.000	0.000	0.000
63	B	233	LEU	0	0.117	-0.099	45.786	0.004	0.004	0.000	0.000	0.000	0.000
64	B	233	LEU	0	-0.117	0.094	45.223	0.000	0.000	0.000	0.000	0.000	0.000
65	B	234	LEU	0	0.149	-0.118	47.399	0.005	0.005	0.000	0.000	0.000	0.000
66	B	234	LEU	0	-0.159	0.121	46.813	0.000	0.000	0.000	0.000	0.000	0.000
67	B	235	SER	0	-0.007	-0.090	48.580	0.005	0.005	0.000	0.000	0.000	0.000
68	B	235	SER	0	-0.068	0.064	48.557	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	236	GLU	0	0.039	-0.127	50.094	0.003	0.003	0.000	0.000	0.000	0.000
70	B	236	GLU	-1	-1.012	-0.857	48.819	-0.096	-0.096	0.000	0.000	0.000	0.000
71	B	237	ASP	0	0.064	-0.107	51.935	0.003	0.003	0.000	0.000	0.000	0.000
72	B	237	ASP	-1	-0.925	-0.778	52.400	-0.074	-0.074	0.000	0.000	0.000	0.000
73	B	238	THR	0	0.067	-0.073	53.788	0.000	0.000	0.000	0.000	0.000	0.000
74	B	238	THR	0	-0.065	0.053	57.405	0.001	0.001	0.000	0.000	0.000	0.000
75	B	239	ASP	0	0.081	-0.116	57.322	0.001	0.001	0.000	0.000	0.000	0.000
76	B	239	ASP	-1	-0.938	-0.833	57.464	-0.060	-0.060	0.000	0.000	0.000	0.000
77	B	240	SER	0	0.024	-0.104	53.741	0.003	0.003	0.000	0.000	0.000	0.000
78	B	240	SER	0	-0.076	0.035	53.140	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	241	GLN	0	0.062	-0.103	55.189	0.000	0.000	0.000	0.000	0.000	0.000
80	B	241	GLN	0	-0.118	0.087	51.738	0.001	0.001	0.000	0.000	0.000	0.000
81	B	242	ARG	0	0.095	-0.074	55.921	0.001	0.001	0.000	0.000	0.000	0.000
82	B	242	ARG	1	0.771	1.023	59.914	0.057	0.057	0.000	0.000	0.000	0.000
83	B	243	LEU	0	-0.017	-0.148	57.915	0.002	0.002	0.000	0.000	0.000	0.000
84	B	243	LEU	0	-0.120	0.083	57.399	0.001	0.001	0.000	0.000	0.000	0.000
85	B	244	ALA	0	0.137	-0.083	54.643	0.001	0.001	0.000	0.000	0.000	0.000
86	B	244	ALA	0	-0.116	0.122	53.900	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	245	TYR	0	0.032	-0.107	55.692	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	245	TYR	0	-0.103	0.063	59.256	0.001	0.001	0.000	0.000	0.000	0.000
89	B	246	VAL	0	0.017	-0.109	57.514	0.000	0.000	0.000	0.000	0.000	0.000
90	B	246	VAL	0	-0.030	0.114	55.445	0.000	0.000	0.000	0.000	0.000	0.000
91	B	247	THR	0	0.001	-0.073	58.444	0.001	0.001	0.000	0.000	0.000	0.000
92	B	247	THR	0	-0.052	0.033	61.215	0.001	0.001	0.000	0.000	0.000	0.000
93	B	248	CYS	0	0.113	-0.121	60.864	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	248	CYS	0	-0.081	0.110	64.465	0.001	0.001	0.000	0.000	0.000	0.000
95	B	249	GLN	0	0.114	-0.054	62.678	0.000	0.000	0.000	0.000	0.000	0.000
96	B	249	GLN	0	-0.072	0.077	63.015	0.002	0.002	0.000	0.000	0.000	0.000
97	B	250	ASP	0	0.063	-0.109	58.588	0.001	0.001	0.000	0.000	0.000	0.000
98	B	250	ASP	-1	-0.917	-0.812	57.509	-0.059	-0.059	0.000	0.000	0.000	0.000
99	B	251	LEU	0	0.045	-0.123	57.788	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	251	LEU	0	-0.027	0.109	56.796	0.000	0.000	0.000	0.000	0.000	0.000
101	B	252	ARG	0	0.167	-0.036	58.870	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	252	ARG	1	0.762	1.037	62.072	0.045	0.045	0.000	0.000	0.000	0.000
103	B	253	SER	0	-0.012	-0.061	57.933	0.001	0.001	0.000	0.000	0.000	0.000
104	B	253	SER	0	-0.052	0.052	57.165	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	254	ILE	0	-0.035	-0.125	55.019	0.000	0.000	0.000	0.000	0.000	0.000
106	B	254	ILE	0	-0.101	0.071	53.647	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	255	ALA	0	0.140	-0.102	56.001	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	255	ALA	0	-0.092	0.093	57.546	0.000	0.000	0.000	0.000	0.000	0.000
109	B	256	ASP	0	-0.023	-0.097	58.880	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	256	ASP	-1	-0.917	-0.851	62.485	-0.045	-0.045	0.000	0.000	0.000	0.000
111	B	257	PRO	0	-0.057	-0.130	62.551	0.000	0.000	0.000	0.000	0.000	0.000
112	B	258	ALA	0	0.075	-0.022	65.299	0.001	0.001	0.000	0.000	0.000	0.000
113	B	258	ALA	0	-0.045	0.134	66.631	0.000	0.000	0.000	0.000	0.000	0.000
114	B	259	GLU	0	0.067	-0.108	65.349	0.001	0.001	0.000	0.000	0.000	0.000
115	B	259	GLU	-1	-1.049	-0.864	64.569	-0.038	-0.038	0.000	0.000	0.000	0.000
116	B	260	GLN	0	0.076	-0.114	61.977	0.001	0.001	0.000	0.000	0.000	0.000
117	B	260	GLN	0	-0.110	0.088	58.565	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	261	MET	0	0.196	-0.081	63.319	0.000	0.000	0.000	0.000	0.000	0.000
119	B	261	MET	0	-0.147	0.108	62.268	0.000	0.000	0.000	0.000	0.000	0.000
120	B	262	VAL	0	0.021	-0.137	60.736	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	262	VAL	0	-0.059	0.130	59.246	0.000	0.000	0.000	0.000	0.000	0.000
122	B	263	MET	0	0.129	-0.132	60.132	0.002	0.002	0.000	0.000	0.000	0.000
123	B	263	MET	0	-0.128	0.106	59.470	0.001	0.001	0.000	0.000	0.000	0.000
124	B	264	VAL	0	0.013	-0.121	58.708	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	264	VAL	0	-0.046	0.119	58.294	0.000	0.000	0.000	0.000	0.000	0.000
126	B	265	ILE	0	0.141	-0.105	57.447	0.002	0.002	0.000	0.000	0.000	0.000
127	B	265	ILE	0	-0.098	0.112	56.180	0.000	0.000	0.000	0.000	0.000	0.000
128	B	266	LYS	0	-0.018	-0.126	56.767	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	266	LYS	1	0.884	1.088	57.386	0.064	0.064	0.000	0.000	0.000	0.000
130	B	267	ALA	0	0.168	-0.113	55.686	0.003	0.003	0.000	0.000	0.000	0.000
131	B	267	ALA	0	-0.065	0.127	54.612	0.000	0.000	0.000	0.000	0.000	0.000
132	B	268	PRO	0	-0.050	-0.100	54.902	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	269	PRO	0	0.057	-0.002	50.086	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	270	GLU	0	0.048	-0.019	49.169	0.002	0.002	0.000	0.000	0.000	0.000
135	B	270	GLU	-1	-0.993	-0.850	48.061	-0.098	-0.098	0.000	0.000	0.000	0.000
136	B	271	THR	0	-0.097	-0.123	50.235	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	271	THR	0	-0.043	0.077	52.915	0.001	0.001	0.000	0.000	0.000	0.000
138	B	272	GLN	0	0.097	-0.070	50.458	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	272	GLN	0	-0.108	0.077	47.668	0.003	0.003	0.000	0.000	0.000	0.000
140	B	273	LEU	0	0.158	-0.107	50.339	0.004	0.004	0.000	0.000	0.000	0.000
141	B	273	LEU	0	-0.089	0.129	50.398	0.000	0.000	0.000	0.000	0.000	0.000
142	B	274	GLN	0	0.076	-0.111	50.065	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	274	GLN	0	-0.155	0.071	50.627	0.001	0.001	0.000	0.000	0.000	0.000
144	B	275	ALA	0	0.145	-0.099	50.685	0.004	0.004	0.000	0.000	0.000	0.000
145	B	275	ALA	0	-0.083	0.130	50.467	0.000	0.000	0.000	0.000	0.000	0.000
146	B	276	VAL	0	-0.041	-0.132	51.080	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	276	VAL	0	-0.086	0.068	52.612	0.000	0.000	0.000	0.000	0.000	0.000
148	B	277	ASP	0	0.176	-0.103	52.368	0.002	0.002	0.000	0.000	0.000	0.000
149	B	277	ASP	-1	-0.981	-0.826	51.945	-0.058	-0.058	0.000	0.000	0.000	0.000
150	B	278	SER	0	-0.028	-0.076	53.741	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	278	SER	0	-0.098	0.025	57.890	0.000	0.000	0.000	0.000	0.000	0.000
152	B	279	SER	0	0.111	-0.068	56.296	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	279	SER	0	-0.080	0.063	58.355	0.000	0.000	0.000	0.000	0.000	0.000
154	B	280	GLU	0	0.006	-0.119	57.844	0.001	0.001	0.000	0.000	0.000	0.000
155	B	280	GLU	-1	-1.011	-0.863	60.666	-0.041	-0.041	0.000	0.000	0.000	0.000
156	B	281	ASN	0	0.037	-0.042	59.214	0.002	0.002	0.000	0.000	0.000	0.000
157	B	281	ASN	0	-0.075	0.029	60.348	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	282	PHE	0	0.186	-0.091	56.873	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	282	PHE	0	-0.086	0.130	54.735	0.000	0.000	0.000	0.000	0.000	0.000
160	B	283	GLN	0	0.022	-0.090	56.340	0.002	0.002	0.000	0.000	0.000	0.000
161	B	283	GLN	0	-0.099	0.098	56.728	0.001	0.001	0.000	0.000	0.000	0.000
162	B	284	ILE	0	0.134	-0.108	55.280	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	284	ILE	0	-0.048	0.122	54.632	0.000	0.000	0.000	0.000	0.000	0.000
164	B	285	SER	0	0.037	-0.074	55.143	0.003	0.003	0.000	0.000	0.000	0.000
165	B	285	SER	0	-0.101	0.041	55.371	0.000	0.000	0.000	0.000	0.000	0.000
166	B	286	LEU	0	0.061	-0.111	54.739	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	286	LEU	0	-0.038	0.135	55.112	0.000	0.000	0.000	0.000	0.000	0.000
168	B	287	LYS	0	0.145	-0.072	54.926	0.003	0.003	0.000	0.000	0.000	0.000
169	B	287	LYS	1	0.811	1.049	54.743	0.064	0.064	0.000	0.000	0.000	0.000
170	B	288	SER	0	0.086	-0.093	54.577	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	288	SER	0	-0.018	0.092	57.059	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	289	LYS	0	-0.018	-0.113	54.837	0.003	0.003	0.000	0.000	0.000	0.000
173	B	289	LYS	1	0.879	1.069	53.644	0.071	0.071	0.000	0.000	0.000	0.000
174	B	290	GLN	0	0.071	-0.104	56.107	0.002	0.002	0.000	0.000	0.000	0.000
175	B	290	GLN	0	-0.059	0.103	55.477	0.000	0.000	0.000	0.000	0.000	0.000
176	B	291	GLY	0	0.044	-0.069	57.518	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	292	PRO	0	0.001	-0.003	59.919	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	293	ILE	0	0.026	0.045	59.485	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	293	ILE	0	-0.058	0.050	58.159	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	294	ASP	0	0.110	-0.120	60.442	0.002	0.002	0.000	0.000	0.000	0.000
181	B	294	ASP	-1	-0.973	-0.832	61.521	-0.054	-0.054	0.000	0.000	0.000	0.000
182	B	295	VAL	0	0.059	-0.104	60.828	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	295	VAL	0	-0.077	0.083	60.784	0.000	0.000	0.000	0.000	0.000	0.000
184	B	296	PHE	0	0.033	-0.066	62.792	0.002	0.002	0.000	0.000	0.000	0.000
185	B	296	PHE	0	-0.104	0.067	62.112	0.000	0.000	0.000	0.000	0.000	0.000
186	B	297	LEU	0	0.062	-0.091	63.403	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	297	LEU	0	-0.058	0.096	64.555	0.000	0.000	0.000	0.000	0.000	0.000
188	B	298	CYS	0	0.087	-0.132	64.635	0.000	0.000	0.000	0.000	0.000	0.000
189	B	298	CYS	0	-0.064	0.131	63.037	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	299	PRO	0	-0.012	-0.126	65.796	0.001	0.001	0.000	0.000	0.000	0.000
191	B	300	GLU	0	0.001	-0.061	68.684	0.000	0.000	0.000	0.000	0.000	0.000
192	B	300	GLU	-1	-0.934	-0.834	67.370	-0.042	-0.042	0.000	0.000	0.000	0.000
193	B	301	GLU	0	-0.075	-0.127	69.376	0.002	0.002	0.000	0.000	0.000	0.000
194	B	301	GLU	-1	-0.889	-0.918	67.523	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:201:GLY)