FMO DATABASE

FMODB ID: 989Y2

Calculation Name: 3EXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXV

Chain ID: A

ChEMBL ID:

UniProt ID: P35774

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2220736.753089
FMO2-HF: Nuclear repulsion	2142261.68397
FMO2-HF: Total energy	-78475.069119
FMO2-MP2: Total energy	-78700.644286

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:129:ASP)

Summations of interaction energy for fragment #1(A:129: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.
-91.534	-85.686	5.723	-5.536	-6.033	0.046

Interaction energy analysis for fragmet #1(A:129:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.845 / q_NPA : -0.930

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	131	ILE	0	0.006	-0.007	3.288	-7.997	-5.667	0.012	-0.993	-1.349	0.003
4	A	132	ASN	0	-0.003	-0.006	1.999	-35.399	-32.254	5.713	-4.525	-4.332	0.043
5	A	133	THR	0	-0.008	0.007	4.901	-3.567	-3.363	-0.001	-0.010	-0.192	0.000
6	A	134	LEU	0	-0.033	0.005	7.352	-1.611	-1.611	0.000	0.000	0.000	0.000
7	A	135	TRP	0	-0.035	-0.028	10.550	0.338	0.338	0.000	0.000	0.000	0.000
8	A	136	THR	0	0.038	0.015	12.696	-0.463	-0.463	0.000	0.000	0.000	0.000
9	A	137	GLY	0	-0.049	0.001	13.437	-1.015	-1.015	0.000	0.000	0.000	0.000
10	A	138	VAL	0	0.008	-0.013	13.211	-0.627	-0.627	0.000	0.000	0.000	0.000
11	A	139	ASN	0	-0.022	-0.011	15.808	-0.965	-0.965	0.000	0.000	0.000	0.000
12	A	140	PRO	0	0.058	0.044	18.808	-0.290	-0.290	0.000	0.000	0.000	0.000
13	A	141	THR	0	0.001	-0.011	21.032	-0.194	-0.194	0.000	0.000	0.000	0.000
14	A	142	GLU	-1	-0.899	-0.941	24.493	10.625	10.625	0.000	0.000	0.000	0.000
15	A	143	ALA	0	-0.009	0.002	24.578	0.595	0.595	0.000	0.000	0.000	0.000
16	A	144	ASN	0	0.001	0.005	20.333	-0.724	-0.724	0.000	0.000	0.000	0.000
17	A	145	CYS	0	-0.035	-0.022	23.998	0.134	0.134	0.000	0.000	0.000	0.000
18	A	146	GLN	0	0.007	0.023	25.923	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	147	ILE	0	-0.046	-0.035	26.000	0.042	0.042	0.000	0.000	0.000	0.000
20	A	148	MET	0	-0.039	0.005	29.383	-0.190	-0.190	0.000	0.000	0.000	0.000
21	A	149	ASN	0	0.014	-0.014	33.172	0.191	0.191	0.000	0.000	0.000	0.000
22	A	150	SER	0	-0.039	-0.016	35.389	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	151	SER	0	-0.044	-0.023	33.537	-0.282	-0.282	0.000	0.000	0.000	0.000
24	A	152	GLU	-1	-0.916	-0.958	36.093	8.210	8.210	0.000	0.000	0.000	0.000
25	A	153	SER	0	-0.038	-0.021	32.856	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	154	ASN	0	-0.052	-0.018	27.361	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	155	ASP	-1	-0.758	-0.887	29.659	10.493	10.493	0.000	0.000	0.000	0.000
28	A	156	CYS	0	-0.013	0.001	26.506	0.071	0.071	0.000	0.000	0.000	0.000
29	A	157	LYS	1	0.875	0.926	22.140	-13.035	-13.035	0.000	0.000	0.000	0.000
30	A	158	LEU	0	0.012	0.001	20.139	0.011	0.011	0.000	0.000	0.000	0.000
31	A	159	ILE	0	-0.039	-0.007	15.823	0.587	0.587	0.000	0.000	0.000	0.000
32	A	160	LEU	0	0.047	0.008	15.589	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	161	THR	0	-0.024	-0.030	9.669	1.342	1.342	0.000	0.000	0.000	0.000
34	A	162	LEU	0	0.006	0.016	11.615	-0.561	-0.561	0.000	0.000	0.000	0.000
35	A	163	VAL	0	0.029	0.006	5.834	2.619	2.619	0.000	0.000	0.000	0.000
36	A	164	LYS	1	0.828	0.936	7.070	-32.693	-32.693	0.000	0.000	0.000	0.000
37	A	165	THR	0	-0.009	-0.005	6.738	6.313	6.313	0.000	0.000	0.000	0.000
38	A	166	GLY	0	0.035	0.024	9.107	-3.280	-3.280	0.000	0.000	0.000	0.000
39	A	167	ALA	0	0.015	0.000	11.210	0.401	0.401	0.000	0.000	0.000	0.000
40	A	168	LEU	0	0.010	0.009	12.953	-1.399	-1.399	0.000	0.000	0.000	0.000
41	A	169	VAL	0	-0.010	0.006	11.575	2.799	2.799	0.000	0.000	0.000	0.000
42	A	170	THR	0	-0.034	-0.022	10.595	-2.906	-2.906	0.000	0.000	0.000	0.000
43	A	171	ALA	0	-0.012	-0.011	11.969	1.905	1.905	0.000	0.000	0.000	0.000
44	A	172	PHE	0	0.003	0.010	12.963	-1.083	-1.083	0.000	0.000	0.000	0.000
45	A	173	VAL	0	0.004	-0.011	14.933	0.383	0.383	0.000	0.000	0.000	0.000
46	A	174	TYR	0	-0.003	0.005	16.608	0.004	0.004	0.000	0.000	0.000	0.000
47	A	175	VAL	0	0.014	0.009	20.794	0.305	0.305	0.000	0.000	0.000	0.000
48	A	176	ILE	0	-0.002	-0.004	21.069	-0.138	-0.138	0.000	0.000	0.000	0.000
49	A	177	GLY	0	0.021	0.004	24.908	0.012	0.012	0.000	0.000	0.000	0.000
50	A	178	VAL	0	-0.036	-0.015	27.482	0.070	0.070	0.000	0.000	0.000	0.000
51	A	179	SER	0	0.019	0.010	30.188	-0.386	-0.386	0.000	0.000	0.000	0.000
52	A	180	ASN	0	0.059	0.012	33.522	0.152	0.152	0.000	0.000	0.000	0.000
53	A	181	ASN	0	0.015	-0.003	36.397	-0.116	-0.116	0.000	0.000	0.000	0.000
54	A	182	PHE	0	0.049	0.030	28.458	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	183	ASN	0	0.061	0.020	31.480	0.335	0.335	0.000	0.000	0.000	0.000
56	A	184	MET	0	-0.015	-0.003	33.775	-0.129	-0.129	0.000	0.000	0.000	0.000
57	A	185	LEU	0	0.018	0.015	33.130	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	186	THR	0	-0.001	-0.002	33.263	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	187	THR	0	-0.031	-0.018	35.857	-0.167	-0.167	0.000	0.000	0.000	0.000
60	A	188	HIS	0	-0.059	-0.021	38.433	-0.337	-0.337	0.000	0.000	0.000	0.000
61	A	189	ARG	1	0.949	0.967	38.708	-7.188	-7.188	0.000	0.000	0.000	0.000
62	A	190	ASN	0	-0.086	-0.042	38.627	0.151	0.151	0.000	0.000	0.000	0.000
63	A	191	ILE	0	0.014	0.024	33.530	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	192	ASN	0	-0.034	-0.030	33.309	0.255	0.255	0.000	0.000	0.000	0.000
65	A	193	PHE	0	0.030	0.024	27.326	-0.140	-0.140	0.000	0.000	0.000	0.000
66	A	194	THR	0	0.038	0.019	28.218	0.324	0.324	0.000	0.000	0.000	0.000
67	A	195	ALA	0	0.003	0.019	24.278	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	196	GLU	-1	-0.888	-0.958	25.458	10.902	10.902	0.000	0.000	0.000	0.000
69	A	197	LEU	0	-0.025	-0.012	20.176	0.078	0.078	0.000	0.000	0.000	0.000
70	A	198	PHE	0	0.036	0.003	24.051	0.039	0.039	0.000	0.000	0.000	0.000
71	A	199	PHE	0	0.011	-0.001	18.620	0.392	0.392	0.000	0.000	0.000	0.000
72	A	200	ASP	-1	-0.703	-0.829	21.937	13.577	13.577	0.000	0.000	0.000	0.000
73	A	201	SER	0	0.025	0.003	22.101	0.752	0.752	0.000	0.000	0.000	0.000
74	A	202	THR	0	-0.077	-0.051	19.468	0.502	0.502	0.000	0.000	0.000	0.000
75	A	203	GLY	0	0.024	-0.009	17.664	1.023	1.023	0.000	0.000	0.000	0.000
76	A	204	ASN	0	-0.065	-0.050	17.712	1.530	1.530	0.000	0.000	0.000	0.000
77	A	205	LEU	0	-0.027	-0.010	19.658	-0.533	-0.533	0.000	0.000	0.000	0.000
78	A	206	LEU	0	0.044	0.019	21.472	-0.286	-0.286	0.000	0.000	0.000	0.000
79	A	207	THR	0	0.002	-0.003	23.827	-0.450	-0.450	0.000	0.000	0.000	0.000
80	A	208	ARG	1	0.917	0.945	26.145	-10.643	-10.643	0.000	0.000	0.000	0.000
81	A	209	LEU	0	0.006	0.013	28.668	-0.357	-0.357	0.000	0.000	0.000	0.000
82	A	210	SER	0	-0.010	0.014	25.322	0.020	0.020	0.000	0.000	0.000	0.000
83	A	211	SER	0	0.051	0.031	26.185	-0.156	-0.156	0.000	0.000	0.000	0.000
84	A	212	LEU	0	-0.020	0.005	19.538	-0.110	-0.110	0.000	0.000	0.000	0.000
85	A	213	LYS	1	0.896	0.942	24.201	-11.165	-11.165	0.000	0.000	0.000	0.000
86	A	214	THR	0	-0.025	-0.020	20.585	-0.241	-0.241	0.000	0.000	0.000	0.000
87	A	215	PRO	0	-0.005	-0.006	19.210	0.582	0.582	0.000	0.000	0.000	0.000
88	A	216	LEU	0	0.038	0.034	14.743	0.349	0.349	0.000	0.000	0.000	0.000
89	A	217	ASN	0	0.028	0.003	12.661	0.937	0.937	0.000	0.000	0.000	0.000
90	A	218	HIS	1	0.846	0.925	7.686	-29.652	-29.652	0.000	0.000	0.000	0.000
91	A	219	LYS	1	0.915	0.963	5.166	-42.828	-42.659	-0.001	-0.008	-0.160	0.000
92	A	220	SER	0	0.009	0.003	7.861	2.089	2.089	0.000	0.000	0.000	0.000
93	A	221	GLY	0	0.051	0.028	8.739	-2.482	-2.482	0.000	0.000	0.000	0.000
94	A	222	GLN	0	-0.003	-0.006	9.932	2.015	2.015	0.000	0.000	0.000	0.000
95	A	223	ASN	0	0.058	0.035	12.376	-1.211	-1.211	0.000	0.000	0.000	0.000
96	A	224	MET	0	-0.003	0.008	11.899	2.232	2.232	0.000	0.000	0.000	0.000
97	A	225	ALA	0	-0.026	-0.016	10.319	-0.839	-0.839	0.000	0.000	0.000	0.000
98	A	226	THR	0	0.005	-0.001	12.468	-1.305	-1.305	0.000	0.000	0.000	0.000
99	A	227	GLY	0	0.013	0.003	13.956	0.266	0.266	0.000	0.000	0.000	0.000
100	A	228	ALA	0	0.038	0.007	13.390	0.756	0.756	0.000	0.000	0.000	0.000
101	A	229	ILE	0	-0.014	0.006	12.227	1.150	1.150	0.000	0.000	0.000	0.000
102	A	230	THR	0	-0.025	-0.066	13.245	-0.348	-0.348	0.000	0.000	0.000	0.000
103	A	231	ASN	0	0.048	0.039	7.746	-1.867	-1.867	0.000	0.000	0.000	0.000
104	A	232	ALA	0	-0.034	0.019	11.939	1.059	1.059	0.000	0.000	0.000	0.000
105	A	233	LYS	1	0.976	0.997	13.721	-14.750	-14.750	0.000	0.000	0.000	0.000
106	A	234	GLY	0	0.018	0.025	12.879	-0.375	-0.375	0.000	0.000	0.000	0.000
107	A	235	PHE	0	-0.066	-0.057	7.920	1.192	1.192	0.000	0.000	0.000	0.000
108	A	236	MET	0	-0.036	0.023	13.593	-0.715	-0.715	0.000	0.000	0.000	0.000
109	A	237	PRO	0	0.019	0.019	17.361	0.494	0.494	0.000	0.000	0.000	0.000
110	A	238	SER	0	0.051	0.026	19.517	-0.960	-0.960	0.000	0.000	0.000	0.000
111	A	239	THR	0	-0.012	-0.016	20.980	-0.590	-0.590	0.000	0.000	0.000	0.000
112	A	240	THR	0	-0.041	-0.008	23.705	-0.661	-0.661	0.000	0.000	0.000	0.000
113	A	241	ALA	0	-0.008	-0.012	22.421	-0.480	-0.480	0.000	0.000	0.000	0.000
114	A	242	TYR	0	-0.016	0.007	20.308	0.086	0.086	0.000	0.000	0.000	0.000
115	A	243	PRO	0	0.069	0.054	25.569	0.159	0.159	0.000	0.000	0.000	0.000
116	A	244	PHE	0	0.032	-0.005	26.313	0.023	0.023	0.000	0.000	0.000	0.000
117	A	245	ASN	0	-0.078	-0.068	30.717	-0.171	-0.171	0.000	0.000	0.000	0.000
118	A	246	ASP	-1	-0.793	-0.876	32.792	9.040	9.040	0.000	0.000	0.000	0.000
119	A	247	ASN	0	0.011	-0.020	34.246	0.303	0.303	0.000	0.000	0.000	0.000
120	A	248	SER	0	-0.099	-0.056	36.322	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	249	ARG	1	0.869	0.931	27.642	-10.900	-10.900	0.000	0.000	0.000	0.000
122	A	250	GLU	-1	-0.912	-0.944	31.405	9.394	9.394	0.000	0.000	0.000	0.000
123	A	251	LYS	1	0.946	0.958	31.265	-8.688	-8.688	0.000	0.000	0.000	0.000
124	A	252	GLU	-1	-0.860	-0.924	27.735	11.078	11.078	0.000	0.000	0.000	0.000
125	A	253	ASN	0	-0.088	-0.051	26.560	0.225	0.225	0.000	0.000	0.000	0.000
126	A	254	TYR	0	-0.020	-0.003	26.551	0.220	0.220	0.000	0.000	0.000	0.000
127	A	255	ILE	0	-0.002	0.008	20.980	0.167	0.167	0.000	0.000	0.000	0.000
128	A	256	TYR	0	-0.006	-0.012	25.196	-0.236	-0.236	0.000	0.000	0.000	0.000
129	A	257	GLY	0	-0.007	-0.006	24.798	0.452	0.452	0.000	0.000	0.000	0.000
130	A	258	THR	0	0.005	0.014	25.299	-0.440	-0.440	0.000	0.000	0.000	0.000
131	A	259	CYS	0	-0.097	-0.017	23.723	0.580	0.580	0.000	0.000	0.000	0.000
132	A	260	TYR	0	0.043	-0.002	25.317	-0.433	-0.433	0.000	0.000	0.000	0.000
133	A	261	TYR	0	-0.060	-0.033	26.499	0.515	0.515	0.000	0.000	0.000	0.000
134	A	262	THR	0	-0.062	-0.032	27.414	-0.147	-0.147	0.000	0.000	0.000	0.000
135	A	263	ALA	0	0.058	0.031	29.882	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	264	SER	0	-0.036	-0.044	33.459	0.063	0.063	0.000	0.000	0.000	0.000
137	A	265	ASP	-1	-0.867	-0.915	35.677	8.696	8.696	0.000	0.000	0.000	0.000
138	A	266	ARG	1	0.845	0.901	31.835	-9.547	-9.547	0.000	0.000	0.000	0.000
139	A	267	THR	0	-0.057	-0.024	32.403	0.299	0.299	0.000	0.000	0.000	0.000
140	A	268	ALA	0	-0.017	-0.012	29.379	0.185	0.185	0.000	0.000	0.000	0.000
141	A	269	PHE	0	0.028	0.005	31.109	-0.172	-0.172	0.000	0.000	0.000	0.000
142	A	270	PRO	0	-0.014	-0.005	30.126	0.390	0.390	0.000	0.000	0.000	0.000
143	A	271	ILE	0	-0.043	-0.026	28.255	-0.270	-0.270	0.000	0.000	0.000	0.000
144	A	272	ASP	-1	-0.897	-0.943	28.420	10.452	10.452	0.000	0.000	0.000	0.000
145	A	273	ILE	0	-0.026	-0.024	22.930	0.057	0.057	0.000	0.000	0.000	0.000
146	A	274	SER	0	-0.037	-0.020	27.163	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	275	VAL	0	0.010	-0.004	21.875	0.069	0.069	0.000	0.000	0.000	0.000
148	A	276	MET	0	-0.016	0.010	25.221	-0.353	-0.353	0.000	0.000	0.000	0.000
149	A	277	LEU	0	-0.022	-0.014	21.058	0.350	0.350	0.000	0.000	0.000	0.000
150	A	278	ASN	0	-0.013	-0.028	23.230	-0.322	-0.322	0.000	0.000	0.000	0.000
151	A	279	ARG	1	0.920	0.994	26.318	-9.969	-9.969	0.000	0.000	0.000	0.000
152	A	280	ARG	1	0.949	0.964	29.903	-10.130	-10.130	0.000	0.000	0.000	0.000
153	A	281	ALA	0	0.059	0.032	30.300	0.331	0.331	0.000	0.000	0.000	0.000
154	A	282	ILE	0	-0.066	-0.020	30.825	-0.330	-0.330	0.000	0.000	0.000	0.000
155	A	283	ASN	0	0.020	-0.013	31.553	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	284	ASP	-1	-0.866	-0.939	31.534	9.466	9.466	0.000	0.000	0.000	0.000
157	A	285	GLU	-1	-0.998	-0.985	28.102	10.953	10.953	0.000	0.000	0.000	0.000
158	A	286	THR	0	-0.058	-0.039	26.919	0.427	0.427	0.000	0.000	0.000	0.000
159	A	287	SER	0	-0.012	0.001	24.147	-0.207	-0.207	0.000	0.000	0.000	0.000
160	A	288	TYR	0	-0.069	-0.048	21.327	0.249	0.249	0.000	0.000	0.000	0.000
161	A	289	CYS	0	-0.062	-0.022	23.754	-0.219	-0.219	0.000	0.000	0.000	0.000
162	A	290	ILE	0	0.018	0.023	18.679	0.232	0.232	0.000	0.000	0.000	0.000
163	A	291	ARG	1	0.802	0.913	23.088	-11.158	-11.158	0.000	0.000	0.000	0.000
164	A	292	ILE	0	0.016	0.015	20.620	0.035	0.035	0.000	0.000	0.000	0.000
165	A	293	THR	0	0.005	-0.018	25.093	-0.136	-0.136	0.000	0.000	0.000	0.000
166	A	294	TRP	0	0.030	0.010	22.502	0.200	0.200	0.000	0.000	0.000	0.000
167	A	295	SER	0	-0.041	-0.031	28.771	-0.419	-0.419	0.000	0.000	0.000	0.000
168	A	296	TRP	0	0.036	0.013	31.249	0.366	0.366	0.000	0.000	0.000	0.000
169	A	297	ASN	0	0.031	0.009	34.698	-0.311	-0.311	0.000	0.000	0.000	0.000
170	A	298	THR	0	-0.005	-0.004	36.870	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	299	GLY	0	-0.028	-0.022	39.738	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	300	ASP	-1	-0.897	-0.958	41.335	7.152	7.152	0.000	0.000	0.000	0.000
173	A	301	ALA	0	-0.040	-0.001	39.167	0.223	0.223	0.000	0.000	0.000	0.000
174	A	302	PRO	0	-0.026	0.002	34.864	-0.103	-0.103	0.000	0.000	0.000	0.000
175	A	303	GLU	-1	-0.716	-0.787	35.546	8.898	8.898	0.000	0.000	0.000	0.000
176	A	304	VAL	0	0.027	0.010	38.912	-0.178	-0.178	0.000	0.000	0.000	0.000
177	A	305	GLN	0	0.020	-0.013	40.874	0.044	0.044	0.000	0.000	0.000	0.000
178	A	306	THR	0	-0.055	-0.037	41.766	0.110	0.110	0.000	0.000	0.000	0.000
179	A	307	SER	0	-0.016	-0.014	39.308	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	308	ALA	0	0.009	0.022	36.867	0.243	0.243	0.000	0.000	0.000	0.000
181	A	309	THR	0	0.004	0.001	33.582	0.061	0.061	0.000	0.000	0.000	0.000
182	A	310	THR	0	-0.054	-0.033	28.608	0.048	0.048	0.000	0.000	0.000	0.000
183	A	311	LEU	0	-0.012	0.014	29.347	0.074	0.074	0.000	0.000	0.000	0.000
184	A	312	VAL	0	-0.004	-0.009	24.211	0.349	0.349	0.000	0.000	0.000	0.000
185	A	313	THR	0	0.012	0.009	23.967	-0.123	-0.123	0.000	0.000	0.000	0.000
186	A	314	SER	0	0.039	0.013	22.508	0.313	0.313	0.000	0.000	0.000	0.000
187	A	315	PRO	0	-0.045	-0.027	17.310	-0.088	-0.088	0.000	0.000	0.000	0.000
188	A	316	PHE	0	0.029	0.030	19.406	-0.177	-0.177	0.000	0.000	0.000	0.000
189	A	317	THR	0	-0.012	-0.023	14.770	1.347	1.347	0.000	0.000	0.000	0.000
190	A	318	PHE	0	-0.030	-0.004	17.071	-0.844	-0.844	0.000	0.000	0.000	0.000
191	A	319	TYR	0	0.027	0.000	13.589	0.839	0.839	0.000	0.000	0.000	0.000
192	A	320	TYR	0	-0.039	-0.025	15.755	-1.246	-1.246	0.000	0.000	0.000	0.000
193	A	321	ILE	0	0.033	0.011	16.202	1.400	1.400	0.000	0.000	0.000	0.000
194	A	322	ARG	1	0.858	0.934	11.854	-24.587	-24.587	0.000	0.000	0.000	0.000
195	A	323	GLU	-1	-0.773	-0.874	16.333	13.962	13.962	0.000	0.000	0.000	0.000
196	A	324	ASP	-1	-0.943	-0.964	15.818	19.313	19.313	0.000	0.000	0.000	0.000
197	A	325	ASP	-1	-0.900	-0.974	12.458	22.008	22.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:129:ASP)