FMO DATABASE

FMODB ID: QY3MY

Calculation Name: 3BQ4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQ4

Chain ID: A

ChEMBL ID:

UniProt ID: Q7T925

Base Structure: X-ray

Registration Date: 2023-09-20

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2081096.683863
FMO2-HF: Nuclear repulsion	2005740.617289
FMO2-HF: Total energy	-75356.066574
FMO2-MP2: Total energy	-75574.303267

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(A:131:ILE)

Summations of interaction energy for fragment #1(A:131:ILE)

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.
-8.063	-1.336	0.588	-2.35	-4.964	-0.002

Interaction energy analysis for fragmet #1(A:131:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / 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	A	133	THR	0	-0.062	-0.023	2.892	-2.047	0.904	0.076	-1.155	-1.871	0.007
4	A	134	LEU	0	0.085	0.066	4.514	-0.598	-0.345	-0.001	-0.021	-0.232	0.000
5	A	135	TRP	0	0.009	-0.019	7.053	0.345	0.345	0.000	0.000	0.000	0.000
6	A	136	THR	0	0.084	0.063	9.890	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	137	GLY	0	-0.089	-0.037	11.563	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	138	ILE	0	0.023	-0.010	12.504	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	139	ASN	0	-0.021	0.008	14.777	-0.035	-0.035	0.000	0.000	0.000	0.000
10	A	140	PRO	0	0.031	0.038	16.430	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	141	PRO	0	0.019	0.014	18.158	0.009	0.009	0.000	0.000	0.000	0.000
12	A	142	PRO	0	0.018	-0.023	20.895	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	143	ASN	0	-0.016	0.012	17.808	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	144	CYS	0	-0.010	0.003	21.338	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	145	GLN	0	0.026	0.029	23.594	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	146	ILE	0	-0.017	-0.032	26.265	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	147	VAL	0	0.004	0.015	28.343	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	148	GLU	-1	-0.947	-0.962	31.100	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	149	ASN	0	-0.064	-0.044	32.163	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	150	THR	0	-0.053	-0.035	30.745	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	151	ASN	0	0.039	0.029	31.169	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	152	THR	0	-0.057	-0.040	29.393	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	153	ASN	0	0.013	-0.012	24.130	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	154	ASP	-1	-0.759	-0.863	27.157	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	155	GLY	0	0.070	0.022	25.716	0.007	0.007	0.000	0.000	0.000	0.000
26	A	156	LYS	1	0.773	0.879	21.251	-0.079	-0.079	0.000	0.000	0.000	0.000
27	A	157	LEU	0	0.041	0.009	18.163	0.012	0.012	0.000	0.000	0.000	0.000
28	A	158	THR	0	-0.056	-0.029	15.547	0.003	0.003	0.000	0.000	0.000	0.000
29	A	159	LEU	0	0.047	0.013	13.634	0.006	0.006	0.000	0.000	0.000	0.000
30	A	160	VAL	0	-0.055	-0.040	9.763	0.005	0.005	0.000	0.000	0.000	0.000
31	A	161	LEU	0	0.026	0.016	9.301	0.031	0.031	0.000	0.000	0.000	0.000
32	A	162	VAL	0	-0.025	-0.031	7.204	0.000	0.000	0.000	0.000	0.000	0.000
33	A	163	LYS	1	0.885	0.963	5.017	0.368	0.368	0.000	0.000	0.000	0.000
34	A	164	ASN	0	-0.053	-0.031	6.802	0.371	0.371	0.000	0.000	0.000	0.000
35	A	165	GLY	0	0.058	0.036	8.828	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	166	GLY	0	0.031	0.006	10.236	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	167	LEU	0	-0.004	-0.002	12.324	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	168	VAL	0	-0.002	0.003	9.262	0.007	0.007	0.000	0.000	0.000	0.000
39	A	169	ASN	0	-0.047	-0.015	11.024	0.080	0.080	0.000	0.000	0.000	0.000
40	A	170	GLY	0	0.067	0.021	12.154	0.003	0.003	0.000	0.000	0.000	0.000
41	A	171	TYR	0	-0.027	-0.028	14.236	0.034	0.034	0.000	0.000	0.000	0.000
42	A	172	VAL	0	0.007	0.007	15.633	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	173	SER	0	-0.009	-0.003	18.383	0.010	0.010	0.000	0.000	0.000	0.000
44	A	174	LEU	0	0.009	0.015	20.387	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	175	VAL	0	-0.016	-0.009	23.070	0.008	0.008	0.000	0.000	0.000	0.000
46	A	176	GLY	0	0.072	0.054	25.276	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	177	VAL	0	-0.085	-0.044	26.011	0.005	0.005	0.000	0.000	0.000	0.000
48	A	178	SER	0	0.048	0.021	29.130	0.001	0.001	0.000	0.000	0.000	0.000
49	A	179	ASP	-1	-0.854	-0.927	32.374	0.005	0.005	0.000	0.000	0.000	0.000
50	A	180	THR	0	-0.039	-0.023	34.694	0.001	0.001	0.000	0.000	0.000	0.000
51	A	181	VAL	0	0.016	0.009	29.441	0.001	0.001	0.000	0.000	0.000	0.000
52	A	182	ASN	0	0.006	-0.017	31.584	0.003	0.003	0.000	0.000	0.000	0.000
53	A	183	GLN	0	-0.067	-0.013	33.836	0.003	0.003	0.000	0.000	0.000	0.000
54	A	184	MET	0	0.003	0.008	33.667	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	185	PHE	0	-0.060	-0.038	30.722	0.000	0.000	0.000	0.000	0.000	0.000
56	A	186	THR	0	0.037	0.001	36.411	0.003	0.003	0.000	0.000	0.000	0.000
57	A	187	GLN	0	0.043	0.025	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	188	LYS	1	0.825	0.914	39.163	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	189	THR	0	-0.008	-0.018	38.300	0.000	0.000	0.000	0.000	0.000	0.000
60	A	190	ALA	0	-0.001	0.013	34.301	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	191	ASN	0	0.003	-0.007	31.670	0.006	0.006	0.000	0.000	0.000	0.000
62	A	192	ILE	0	-0.001	0.019	27.734	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	193	GLN	0	-0.041	-0.029	26.827	0.005	0.005	0.000	0.000	0.000	0.000
64	A	194	LEU	0	-0.014	0.009	22.262	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	195	ARG	1	0.855	0.900	22.688	0.071	0.071	0.000	0.000	0.000	0.000
66	A	196	LEU	0	-0.001	-0.006	16.314	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	197	TYR	0	0.034	0.006	18.999	0.004	0.004	0.000	0.000	0.000	0.000
68	A	198	PHE	0	0.030	-0.018	13.258	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	199	ASP	-1	-0.685	-0.812	14.797	-0.411	-0.411	0.000	0.000	0.000	0.000
70	A	200	SER	0	0.000	-0.035	14.870	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	201	SER	0	-0.101	-0.075	12.159	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	202	GLY	0	0.013	-0.022	10.357	-0.096	-0.096	0.000	0.000	0.000	0.000
73	A	203	ASN	0	-0.027	-0.005	11.093	-0.090	-0.090	0.000	0.000	0.000	0.000
74	A	204	LEU	0	-0.036	0.001	13.064	0.047	0.047	0.000	0.000	0.000	0.000
75	A	205	LEU	0	-0.004	0.006	15.377	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	206	THR	0	-0.022	-0.018	18.210	0.016	0.016	0.000	0.000	0.000	0.000
77	A	207	GLU	-1	-0.961	-0.972	20.348	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	208	GLU	-1	-0.793	-0.894	22.610	-0.154	-0.154	0.000	0.000	0.000	0.000
79	A	209	SER	0	-0.064	-0.017	19.981	0.005	0.005	0.000	0.000	0.000	0.000
80	A	210	ASP	-1	-0.751	-0.847	22.192	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	211	LEU	0	-0.064	-0.028	16.021	0.011	0.011	0.000	0.000	0.000	0.000
82	A	212	LYS	1	0.878	0.938	20.108	0.080	0.080	0.000	0.000	0.000	0.000
83	A	213	ILE	0	-0.039	-0.024	15.931	0.002	0.002	0.000	0.000	0.000	0.000
84	A	214	PRO	0	0.016	0.008	13.608	0.004	0.004	0.000	0.000	0.000	0.000
85	A	215	LEU	0	-0.010	0.010	10.464	0.040	0.040	0.000	0.000	0.000	0.000
86	A	216	LYS	1	0.978	0.978	8.742	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	217	ASN	0	0.096	0.044	3.342	-0.013	0.535	0.022	-0.125	-0.445	0.000
88	A	218	LYS	1	0.901	0.961	4.329	-1.641	-1.419	-0.001	-0.023	-0.199	0.000
89	A	219	SER	0	0.028	-0.015	2.658	-1.965	0.047	0.474	-0.842	-1.644	-0.009
90	A	220	SER	0	0.002	0.015	5.050	-0.203	-0.178	-0.001	-0.007	-0.017	0.000
91	A	221	THR	0	-0.044	-0.016	8.841	0.109	0.109	0.000	0.000	0.000	0.000
92	A	222	ALA	0	-0.081	-0.027	10.083	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	223	THR	0	0.051	0.009	7.225	0.065	0.065	0.000	0.000	0.000	0.000
94	A	224	SER	0	-0.023	-0.007	3.814	0.027	0.171	0.001	-0.019	-0.124	0.000
95	A	225	GLU	-1	-0.914	-0.934	5.974	-0.662	-0.662	0.000	0.000	0.000	0.000
96	A	226	THR	0	-0.046	-0.041	6.024	-0.219	-0.219	0.000	0.000	0.000	0.000
97	A	227	VAL	0	0.049	0.011	7.314	-0.128	-0.128	0.000	0.000	0.000	0.000
98	A	228	ALA	0	-0.059	-0.021	4.899	0.113	0.113	0.000	0.000	0.000	0.000
99	A	229	SER	0	0.051	0.021	7.062	0.058	0.058	0.000	0.000	0.000	0.000
100	A	230	SER	0	-0.010	0.007	6.128	-0.397	-0.397	0.000	0.000	0.000	0.000
101	A	231	LYS	1	0.957	0.968	7.216	0.591	0.591	0.000	0.000	0.000	0.000
102	A	232	ALA	0	0.006	0.023	4.862	0.119	0.119	0.000	0.000	0.000	0.000
103	A	233	PHE	0	-0.014	-0.019	3.282	-0.331	0.241	0.018	-0.158	-0.432	0.000
104	A	234	MET	0	-0.071	0.015	8.195	0.154	0.154	0.000	0.000	0.000	0.000
105	A	235	PRO	0	-0.012	-0.006	11.497	0.013	0.013	0.000	0.000	0.000	0.000
106	A	236	SER	0	0.053	0.009	14.454	0.007	0.007	0.000	0.000	0.000	0.000
107	A	237	THR	0	-0.079	-0.043	15.891	0.034	0.034	0.000	0.000	0.000	0.000
108	A	238	THR	0	0.002	0.005	18.828	0.015	0.015	0.000	0.000	0.000	0.000
109	A	239	ALA	0	-0.066	-0.032	19.408	0.017	0.017	0.000	0.000	0.000	0.000
110	A	240	TYR	0	-0.016	-0.006	17.031	0.021	0.021	0.000	0.000	0.000	0.000
111	A	241	PRO	0	0.028	0.014	21.218	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	242	PHE	0	0.056	0.035	20.171	0.007	0.007	0.000	0.000	0.000	0.000
113	A	243	ASN	0	-0.029	-0.033	25.008	0.011	0.011	0.000	0.000	0.000	0.000
114	A	244	THR	0	-0.042	-0.009	28.471	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	245	THR	0	0.095	0.063	30.799	0.002	0.002	0.000	0.000	0.000	0.000
116	A	246	THR	0	-0.118	-0.064	32.202	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	247	ARG	1	0.850	0.888	25.361	0.064	0.064	0.000	0.000	0.000	0.000
118	A	248	ASP	-1	-0.922	-0.971	29.497	-0.045	-0.045	0.000	0.000	0.000	0.000
119	A	249	SER	0	0.031	0.042	28.201	0.006	0.006	0.000	0.000	0.000	0.000
120	A	250	GLU	-1	-0.886	-0.906	27.283	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	251	ASN	0	-0.045	-0.036	22.939	0.012	0.012	0.000	0.000	0.000	0.000
122	A	252	TYR	0	0.068	0.027	23.755	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	253	ILE	0	-0.061	-0.026	19.499	0.010	0.010	0.000	0.000	0.000	0.000
124	A	254	HIS	0	0.038	0.012	23.810	0.004	0.004	0.000	0.000	0.000	0.000
125	A	255	GLY	0	-0.003	-0.004	26.370	0.008	0.008	0.000	0.000	0.000	0.000
126	A	256	ILE	0	-0.005	-0.002	27.330	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	257	CYS	0	-0.078	0.004	25.652	0.009	0.009	0.000	0.000	0.000	0.000
128	A	258	TYR	0	0.035	-0.012	27.539	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	259	TYR	0	0.079	0.030	28.679	0.004	0.004	0.000	0.000	0.000	0.000
130	A	260	MET	0	-0.048	-0.017	30.903	0.001	0.001	0.000	0.000	0.000	0.000
131	A	261	THR	0	-0.007	-0.014	32.831	0.000	0.000	0.000	0.000	0.000	0.000
132	A	262	SER	0	0.004	0.002	35.525	0.004	0.004	0.000	0.000	0.000	0.000
133	A	263	TYR	0	-0.016	0.002	36.510	0.004	0.004	0.000	0.000	0.000	0.000
134	A	264	ASP	-1	-0.823	-0.904	39.393	0.056	0.056	0.000	0.000	0.000	0.000
135	A	265	ARG	1	0.843	0.895	33.709	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	266	SER	0	0.027	0.028	35.940	0.006	0.006	0.000	0.000	0.000	0.000
137	A	267	LEU	0	-0.003	-0.009	32.160	0.001	0.001	0.000	0.000	0.000	0.000
138	A	268	PHE	0	0.032	0.016	34.220	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	269	PRO	0	-0.020	-0.011	32.768	0.004	0.004	0.000	0.000	0.000	0.000
140	A	270	LEU	0	-0.036	-0.020	29.495	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	271	ASN	0	-0.016	0.000	29.772	0.006	0.006	0.000	0.000	0.000	0.000
142	A	272	ILE	0	0.004	0.009	23.160	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	273	SER	0	-0.025	-0.018	25.509	0.000	0.000	0.000	0.000	0.000	0.000
144	A	274	ILE	0	-0.025	-0.026	19.135	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	275	MET	0	-0.041	-0.005	22.579	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	276	LEU	0	0.000	0.003	17.205	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	277	ASN	0	-0.023	-0.030	17.741	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	278	SER	0	0.018	0.009	21.078	0.008	0.008	0.000	0.000	0.000	0.000
149	A	279	ARG	1	0.945	0.943	24.541	0.077	0.077	0.000	0.000	0.000	0.000
150	A	280	MET	0	-0.023	-0.003	21.485	0.002	0.002	0.000	0.000	0.000	0.000
151	A	281	ILE	0	-0.051	-0.005	24.706	0.004	0.004	0.000	0.000	0.000	0.000
152	A	282	SER	0	0.012	-0.024	24.653	0.005	0.005	0.000	0.000	0.000	0.000
153	A	283	SER	0	0.035	0.015	24.862	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	284	ASN	0	-0.098	-0.051	21.770	0.001	0.001	0.000	0.000	0.000	0.000
155	A	285	VAL	0	-0.003	0.014	20.332	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	286	ALA	0	-0.053	-0.022	16.716	0.006	0.006	0.000	0.000	0.000	0.000
157	A	287	TYR	0	-0.030	-0.052	14.452	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	288	ALA	0	0.005	0.002	17.561	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	289	ILE	0	-0.020	0.010	14.190	0.008	0.008	0.000	0.000	0.000	0.000
160	A	290	GLN	0	-0.028	-0.011	18.813	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	291	PHE	0	-0.002	0.010	16.954	0.010	0.010	0.000	0.000	0.000	0.000
162	A	292	GLU	-1	-0.777	-0.897	23.004	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	293	TRP	0	0.001	-0.006	21.728	0.003	0.003	0.000	0.000	0.000	0.000
164	A	294	ASN	0	-0.011	-0.012	28.530	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	295	LEU	0	-0.011	-0.006	32.259	0.005	0.005	0.000	0.000	0.000	0.000
166	A	296	ASN	0	-0.026	-0.034	34.841	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	297	ALA	0	0.012	0.017	38.299	0.001	0.001	0.000	0.000	0.000	0.000
168	A	298	SER	0	-0.035	-0.030	40.289	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	299	GLU	-1	-0.897	-0.945	43.033	0.021	0.021	0.000	0.000	0.000	0.000
170	A	300	SER	0	-0.034	-0.019	37.771	0.004	0.004	0.000	0.000	0.000	0.000
171	A	301	PRO	0	-0.050	-0.040	36.778	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	302	GLU	-1	-0.859	-0.882	39.286	0.019	0.019	0.000	0.000	0.000	0.000
173	A	303	SER	0	-0.070	-0.037	40.778	0.001	0.001	0.000	0.000	0.000	0.000
174	A	304	ASN	0	0.060	0.014	37.665	0.000	0.000	0.000	0.000	0.000	0.000
175	A	305	ILE	0	-0.016	0.002	35.529	0.002	0.002	0.000	0.000	0.000	0.000
176	A	306	ALA	0	0.008	0.011	34.397	0.005	0.005	0.000	0.000	0.000	0.000
177	A	307	THR	0	-0.029	-0.012	28.992	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	308	LEU	0	-0.011	0.022	28.067	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	309	THR	0	-0.036	-0.047	25.375	0.005	0.005	0.000	0.000	0.000	0.000
180	A	310	THR	0	0.032	0.037	23.855	0.000	0.000	0.000	0.000	0.000	0.000
181	A	311	SER	0	-0.009	0.007	24.626	0.007	0.007	0.000	0.000	0.000	0.000
182	A	312	PRO	0	-0.042	-0.045	19.624	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	313	PHE	0	0.024	0.027	20.814	0.002	0.002	0.000	0.000	0.000	0.000
184	A	314	PHE	0	-0.012	-0.019	18.264	0.009	0.009	0.000	0.000	0.000	0.000
185	A	315	PHE	0	0.017	0.028	15.939	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	316	SER	0	-0.007	-0.024	15.512	0.052	0.052	0.000	0.000	0.000	0.000
187	A	317	TYR	0	-0.028	0.003	11.614	0.026	0.026	0.000	0.000	0.000	0.000
188	A	318	ILE	0	0.027	-0.009	14.293	0.010	0.010	0.000	0.000	0.000	0.000
189	A	319	THR	0	-0.001	0.004	9.862	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	320	GLU	-1	-0.780	-0.864	11.557	-0.235	-0.235	0.000	0.000	0.000	0.000
191	A	321	ASP	-1	-0.962	-0.961	11.134	-0.307	-0.307	0.000	0.000	0.000	0.000
192	A	322	ASP	-1	-1.000	-1.003	8.686	-0.749	-0.749	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:131:ILE)