FMO DATABASE

FMODB ID: 767JK

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	OptAll
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	-2220783.665625
FMO2-HF: Nuclear repulsion	2142308.078885
FMO2-HF: Total energy	-78475.58674
FMO2-MP2: Total energy	-78701.171032

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.
-92.909	-93.213	14.834	-7.668	-6.862	0.057

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 : -0.837 / q_NPA : -0.919

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	0.023	0.006	3.705	-8.291	-5.933	-0.009	-1.072	-1.277	0.003
4	A	132	ASN	0	-0.008	-0.015	1.733	-38.585	-41.744	14.845	-6.536	-5.151	0.054
5	A	133	THR	0	0.002	0.012	4.152	-5.543	-5.250	-0.001	-0.048	-0.244	0.000
6	A	134	LEU	0	-0.037	-0.003	6.568	-2.109	-2.109	0.000	0.000	0.000	0.000
7	A	135	TRP	0	-0.025	-0.019	9.865	0.068	0.068	0.000	0.000	0.000	0.000
8	A	136	THR	0	0.039	0.004	11.831	-0.578	-0.578	0.000	0.000	0.000	0.000
9	A	137	GLY	0	-0.042	-0.002	12.496	-1.082	-1.082	0.000	0.000	0.000	0.000
10	A	138	VAL	0	-0.005	-0.017	12.586	-0.702	-0.702	0.000	0.000	0.000	0.000
11	A	139	ASN	0	0.000	-0.006	15.201	-0.911	-0.911	0.000	0.000	0.000	0.000
12	A	140	PRO	0	0.064	0.051	17.860	-0.354	-0.354	0.000	0.000	0.000	0.000
13	A	141	THR	0	0.019	-0.002	20.051	-0.263	-0.263	0.000	0.000	0.000	0.000
14	A	142	GLU	-1	-0.870	-0.939	23.627	10.897	10.897	0.000	0.000	0.000	0.000
15	A	143	ALA	0	-0.011	0.009	23.885	0.608	0.608	0.000	0.000	0.000	0.000
16	A	144	ASN	0	-0.015	-0.007	19.548	-0.775	-0.775	0.000	0.000	0.000	0.000
17	A	145	CYS	0	-0.023	-0.012	23.231	0.258	0.258	0.000	0.000	0.000	0.000
18	A	146	GLN	0	0.001	0.013	25.176	-0.190	-0.190	0.000	0.000	0.000	0.000
19	A	147	ILE	0	-0.054	-0.045	25.235	0.110	0.110	0.000	0.000	0.000	0.000
20	A	148	MET	0	-0.032	0.014	28.782	-0.187	-0.187	0.000	0.000	0.000	0.000
21	A	149	ASN	0	0.012	-0.010	32.626	0.128	0.128	0.000	0.000	0.000	0.000
22	A	150	SER	0	-0.007	0.002	34.789	-0.130	-0.130	0.000	0.000	0.000	0.000
23	A	151	SER	0	-0.061	-0.033	33.086	-0.275	-0.275	0.000	0.000	0.000	0.000
24	A	152	GLU	-1	-0.934	-0.967	35.576	8.373	8.373	0.000	0.000	0.000	0.000
25	A	153	SER	0	-0.045	-0.025	32.303	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	154	ASN	0	-0.031	-0.026	26.752	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	155	ASP	-1	-0.765	-0.868	28.743	10.733	10.733	0.000	0.000	0.000	0.000
28	A	156	CYS	0	-0.019	-0.005	25.705	0.041	0.041	0.000	0.000	0.000	0.000
29	A	157	LYS	1	0.837	0.913	21.478	-13.280	-13.280	0.000	0.000	0.000	0.000
30	A	158	LEU	0	0.035	0.017	19.660	0.105	0.105	0.000	0.000	0.000	0.000
31	A	159	ILE	0	-0.059	-0.007	15.491	0.655	0.655	0.000	0.000	0.000	0.000
32	A	160	LEU	0	0.061	0.015	15.074	-0.220	-0.220	0.000	0.000	0.000	0.000
33	A	161	THR	0	-0.045	-0.039	9.219	1.583	1.583	0.000	0.000	0.000	0.000
34	A	162	LEU	0	0.018	0.035	11.190	-0.693	-0.693	0.000	0.000	0.000	0.000
35	A	163	VAL	0	0.008	-0.011	5.474	3.108	3.108	0.000	0.000	0.000	0.000
36	A	164	LYS	1	0.796	0.917	6.986	-32.194	-32.194	0.000	0.000	0.000	0.000
37	A	165	THR	0	-0.023	-0.018	6.895	4.664	4.664	0.000	0.000	0.000	0.000
38	A	166	GLY	0	0.045	0.032	9.308	-3.148	-3.148	0.000	0.000	0.000	0.000
39	A	167	ALA	0	0.010	0.003	11.404	0.220	0.220	0.000	0.000	0.000	0.000
40	A	168	LEU	0	-0.006	0.001	13.016	-1.430	-1.430	0.000	0.000	0.000	0.000
41	A	169	VAL	0	-0.022	0.001	11.249	2.582	2.582	0.000	0.000	0.000	0.000
42	A	170	THR	0	-0.002	-0.010	10.139	-3.111	-3.111	0.000	0.000	0.000	0.000
43	A	171	ALA	0	-0.019	-0.010	11.465	2.021	2.021	0.000	0.000	0.000	0.000
44	A	172	PHE	0	0.009	0.004	12.305	-1.221	-1.221	0.000	0.000	0.000	0.000
45	A	173	VAL	0	-0.004	-0.018	14.324	0.490	0.490	0.000	0.000	0.000	0.000
46	A	174	TYR	0	-0.002	0.004	16.225	-0.558	-0.558	0.000	0.000	0.000	0.000
47	A	175	VAL	0	0.024	0.015	20.122	0.297	0.297	0.000	0.000	0.000	0.000
48	A	176	ILE	0	0.016	0.005	20.517	-0.156	-0.156	0.000	0.000	0.000	0.000
49	A	177	GLY	0	0.015	0.003	24.392	0.046	0.046	0.000	0.000	0.000	0.000
50	A	178	VAL	0	-0.038	-0.021	26.822	0.081	0.081	0.000	0.000	0.000	0.000
51	A	179	SER	0	0.027	0.012	29.607	-0.368	-0.368	0.000	0.000	0.000	0.000
52	A	180	ASN	0	0.022	-0.004	32.901	0.074	0.074	0.000	0.000	0.000	0.000
53	A	181	ASN	0	0.021	-0.001	35.853	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	182	PHE	0	0.076	0.039	27.898	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	183	ASN	0	0.038	0.016	30.829	0.295	0.295	0.000	0.000	0.000	0.000
56	A	184	MET	0	0.018	0.016	33.206	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	185	LEU	0	0.010	0.024	32.856	-0.217	-0.217	0.000	0.000	0.000	0.000
58	A	186	THR	0	0.003	-0.016	32.933	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	187	THR	0	-0.030	-0.021	35.418	-0.173	-0.173	0.000	0.000	0.000	0.000
60	A	188	HIS	0	-0.062	-0.027	37.961	-0.269	-0.269	0.000	0.000	0.000	0.000
61	A	189	ARG	1	0.925	0.952	38.277	-7.231	-7.231	0.000	0.000	0.000	0.000
62	A	190	ASN	0	-0.086	-0.046	37.993	0.154	0.154	0.000	0.000	0.000	0.000
63	A	191	ILE	0	0.018	0.026	32.808	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	192	ASN	0	-0.037	-0.026	32.581	0.224	0.224	0.000	0.000	0.000	0.000
65	A	193	PHE	0	0.034	0.020	26.609	-0.180	-0.180	0.000	0.000	0.000	0.000
66	A	194	THR	0	0.014	-0.018	27.769	0.188	0.188	0.000	0.000	0.000	0.000
67	A	195	ALA	0	0.021	0.020	23.594	-0.148	-0.148	0.000	0.000	0.000	0.000
68	A	196	GLU	-1	-0.719	-0.839	24.989	11.058	11.058	0.000	0.000	0.000	0.000
69	A	197	LEU	0	-0.032	-0.007	19.725	0.087	0.087	0.000	0.000	0.000	0.000
70	A	198	PHE	0	0.010	-0.002	23.474	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	199	PHE	0	0.003	-0.011	18.085	0.470	0.470	0.000	0.000	0.000	0.000
72	A	200	ASP	-1	-0.680	-0.812	21.674	14.131	14.131	0.000	0.000	0.000	0.000
73	A	201	SER	0	-0.013	-0.002	22.115	0.593	0.593	0.000	0.000	0.000	0.000
74	A	202	THR	0	-0.057	-0.064	19.340	0.497	0.497	0.000	0.000	0.000	0.000
75	A	203	GLY	0	0.037	0.009	17.615	1.090	1.090	0.000	0.000	0.000	0.000
76	A	204	ASN	0	-0.070	-0.042	17.898	1.547	1.547	0.000	0.000	0.000	0.000
77	A	205	LEU	0	0.004	0.002	19.470	-0.573	-0.573	0.000	0.000	0.000	0.000
78	A	206	LEU	0	0.042	0.023	21.210	-0.326	-0.326	0.000	0.000	0.000	0.000
79	A	207	THR	0	-0.008	-0.002	23.308	-0.539	-0.539	0.000	0.000	0.000	0.000
80	A	208	ARG	1	0.925	0.952	25.646	-11.038	-11.038	0.000	0.000	0.000	0.000
81	A	209	LEU	0	0.002	0.012	28.172	-0.382	-0.382	0.000	0.000	0.000	0.000
82	A	210	SER	0	-0.035	-0.001	24.261	0.078	0.078	0.000	0.000	0.000	0.000
83	A	211	SER	0	0.047	0.028	25.478	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	212	LEU	0	-0.019	-0.007	18.797	-0.166	-0.166	0.000	0.000	0.000	0.000
85	A	213	LYS	1	0.868	0.920	23.497	-11.541	-11.541	0.000	0.000	0.000	0.000
86	A	214	THR	0	-0.007	-0.005	19.670	-0.211	-0.211	0.000	0.000	0.000	0.000
87	A	215	PRO	0	-0.010	-0.016	19.092	0.510	0.510	0.000	0.000	0.000	0.000
88	A	216	LEU	0	0.027	0.027	14.021	0.272	0.272	0.000	0.000	0.000	0.000
89	A	217	ASN	0	0.007	-0.012	12.683	1.113	1.113	0.000	0.000	0.000	0.000
90	A	218	HIS	1	0.836	0.914	7.861	-30.309	-30.309	0.000	0.000	0.000	0.000
91	A	219	LYS	1	0.874	0.955	4.782	-43.253	-43.049	-0.001	-0.012	-0.190	0.000
92	A	220	SER	0	0.022	0.006	8.016	1.140	1.140	0.000	0.000	0.000	0.000
93	A	221	GLY	0	0.052	0.034	8.947	-2.588	-2.588	0.000	0.000	0.000	0.000
94	A	222	GLN	0	0.021	-0.003	9.432	5.412	5.412	0.000	0.000	0.000	0.000
95	A	223	ASN	0	0.038	0.020	11.884	-1.229	-1.229	0.000	0.000	0.000	0.000
96	A	224	MET	0	-0.015	0.015	11.355	2.550	2.550	0.000	0.000	0.000	0.000
97	A	225	ALA	0	-0.016	-0.012	10.261	-0.968	-0.968	0.000	0.000	0.000	0.000
98	A	226	THR	0	-0.004	-0.007	12.420	-1.028	-1.028	0.000	0.000	0.000	0.000
99	A	227	GLY	0	0.021	0.005	14.204	-0.490	-0.490	0.000	0.000	0.000	0.000
100	A	228	ALA	0	-0.003	0.011	14.830	0.353	0.353	0.000	0.000	0.000	0.000
101	A	229	ILE	0	0.019	0.020	12.416	1.237	1.237	0.000	0.000	0.000	0.000
102	A	230	THR	0	0.014	-0.006	12.371	1.623	1.623	0.000	0.000	0.000	0.000
103	A	231	ASN	0	0.002	0.004	8.006	-1.810	-1.810	0.000	0.000	0.000	0.000
104	A	232	ALA	0	0.037	0.011	12.097	1.533	1.533	0.000	0.000	0.000	0.000
105	A	233	LYS	1	0.925	0.964	14.067	-15.223	-15.223	0.000	0.000	0.000	0.000
106	A	234	GLY	0	0.010	0.013	13.365	-0.538	-0.538	0.000	0.000	0.000	0.000
107	A	235	PHE	0	-0.045	-0.047	8.051	1.489	1.489	0.000	0.000	0.000	0.000
108	A	236	MET	0	-0.049	0.020	13.363	-0.812	-0.812	0.000	0.000	0.000	0.000
109	A	237	PRO	0	0.005	0.008	17.158	0.448	0.448	0.000	0.000	0.000	0.000
110	A	238	SER	0	-0.010	-0.035	19.252	-0.946	-0.946	0.000	0.000	0.000	0.000
111	A	239	THR	0	-0.014	-0.042	20.816	-0.619	-0.619	0.000	0.000	0.000	0.000
112	A	240	THR	0	-0.030	0.002	23.694	-0.718	-0.718	0.000	0.000	0.000	0.000
113	A	241	ALA	0	0.000	-0.004	22.169	-0.503	-0.503	0.000	0.000	0.000	0.000
114	A	242	TYR	0	-0.001	0.009	20.062	0.077	0.077	0.000	0.000	0.000	0.000
115	A	243	PRO	0	0.064	0.050	25.280	0.153	0.153	0.000	0.000	0.000	0.000
116	A	244	PHE	0	0.053	0.010	26.084	0.056	0.056	0.000	0.000	0.000	0.000
117	A	245	ASN	0	-0.047	-0.040	30.424	-0.115	-0.115	0.000	0.000	0.000	0.000
118	A	246	ASP	-1	-0.780	-0.869	32.382	9.199	9.199	0.000	0.000	0.000	0.000
119	A	247	ASN	0	0.017	-0.004	33.956	0.366	0.366	0.000	0.000	0.000	0.000
120	A	248	SER	0	-0.114	-0.059	35.735	-0.148	-0.148	0.000	0.000	0.000	0.000
121	A	249	ARG	1	0.802	0.855	27.142	-11.178	-11.178	0.000	0.000	0.000	0.000
122	A	250	GLU	-1	-0.849	-0.883	31.195	9.476	9.476	0.000	0.000	0.000	0.000
123	A	251	LYS	1	0.865	0.906	30.841	-8.811	-8.811	0.000	0.000	0.000	0.000
124	A	252	GLU	-1	-0.792	-0.855	27.205	11.347	11.347	0.000	0.000	0.000	0.000
125	A	253	ASN	0	-0.103	-0.072	26.157	0.243	0.243	0.000	0.000	0.000	0.000
126	A	254	TYR	0	-0.020	-0.004	26.012	0.236	0.236	0.000	0.000	0.000	0.000
127	A	255	ILE	0	-0.009	0.003	20.866	0.228	0.228	0.000	0.000	0.000	0.000
128	A	256	TYR	0	0.002	-0.009	25.115	-0.280	-0.280	0.000	0.000	0.000	0.000
129	A	257	GLY	0	0.006	0.005	24.866	0.419	0.419	0.000	0.000	0.000	0.000
130	A	258	THR	0	0.000	0.009	25.339	-0.434	-0.434	0.000	0.000	0.000	0.000
131	A	259	CYS	0	-0.090	-0.020	23.558	0.601	0.601	0.000	0.000	0.000	0.000
132	A	260	TYR	0	0.049	-0.001	25.099	-0.394	-0.394	0.000	0.000	0.000	0.000
133	A	261	TYR	0	-0.054	-0.030	26.275	0.531	0.531	0.000	0.000	0.000	0.000
134	A	262	THR	0	-0.065	-0.037	27.221	-0.106	-0.106	0.000	0.000	0.000	0.000
135	A	263	ALA	0	0.047	0.025	29.600	0.002	0.002	0.000	0.000	0.000	0.000
136	A	264	SER	0	-0.033	-0.046	33.220	0.060	0.060	0.000	0.000	0.000	0.000
137	A	265	ASP	-1	-0.863	-0.913	35.587	8.782	8.782	0.000	0.000	0.000	0.000
138	A	266	ARG	1	0.843	0.917	31.677	-9.424	-9.424	0.000	0.000	0.000	0.000
139	A	267	THR	0	-0.053	-0.037	31.990	0.314	0.314	0.000	0.000	0.000	0.000
140	A	268	ALA	0	-0.004	-0.005	29.013	0.191	0.191	0.000	0.000	0.000	0.000
141	A	269	PHE	0	0.041	0.020	30.705	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	270	PRO	0	-0.020	-0.012	29.983	0.405	0.405	0.000	0.000	0.000	0.000
143	A	271	ILE	0	-0.021	-0.016	28.070	-0.257	-0.257	0.000	0.000	0.000	0.000
144	A	272	ASP	-1	-0.885	-0.931	27.954	10.575	10.575	0.000	0.000	0.000	0.000
145	A	273	ILE	0	-0.031	-0.022	22.671	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	274	SER	0	-0.045	-0.025	26.369	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	275	VAL	0	-0.008	-0.009	21.447	0.167	0.167	0.000	0.000	0.000	0.000
148	A	276	MET	0	-0.036	-0.006	24.686	-0.505	-0.505	0.000	0.000	0.000	0.000
149	A	277	LEU	0	-0.008	0.001	20.640	0.279	0.279	0.000	0.000	0.000	0.000
150	A	278	ASN	0	-0.002	-0.020	22.843	-0.363	-0.363	0.000	0.000	0.000	0.000
151	A	279	ARG	1	0.890	0.945	25.911	-9.969	-9.969	0.000	0.000	0.000	0.000
152	A	280	ARG	1	0.818	0.881	29.508	-10.555	-10.555	0.000	0.000	0.000	0.000
153	A	281	ALA	0	0.048	0.034	29.891	0.319	0.319	0.000	0.000	0.000	0.000
154	A	282	ILE	0	-0.069	-0.037	30.682	-0.297	-0.297	0.000	0.000	0.000	0.000
155	A	283	ASN	0	-0.017	-0.029	31.249	-0.128	-0.128	0.000	0.000	0.000	0.000
156	A	284	ASP	-1	-0.858	-0.927	31.211	9.738	9.738	0.000	0.000	0.000	0.000
157	A	285	GLU	-1	-0.905	-0.941	28.404	11.163	11.163	0.000	0.000	0.000	0.000
158	A	286	THR	0	-0.042	-0.027	26.895	0.509	0.509	0.000	0.000	0.000	0.000
159	A	287	SER	0	-0.038	-0.027	24.580	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	288	TYR	0	-0.044	-0.025	21.543	0.294	0.294	0.000	0.000	0.000	0.000
161	A	289	CYS	0	-0.066	-0.027	23.664	-0.444	-0.444	0.000	0.000	0.000	0.000
162	A	290	ILE	0	0.000	0.008	18.022	0.253	0.253	0.000	0.000	0.000	0.000
163	A	291	ARG	1	0.765	0.883	22.348	-11.404	-11.404	0.000	0.000	0.000	0.000
164	A	292	ILE	0	0.011	0.007	19.677	0.187	0.187	0.000	0.000	0.000	0.000
165	A	293	THR	0	0.022	0.014	24.270	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	294	TRP	0	0.049	0.030	21.781	0.222	0.222	0.000	0.000	0.000	0.000
167	A	295	SER	0	-0.053	-0.040	28.047	-0.424	-0.424	0.000	0.000	0.000	0.000
168	A	296	TRP	0	0.034	0.006	31.094	0.369	0.369	0.000	0.000	0.000	0.000
169	A	297	ASN	0	0.005	0.003	34.175	-0.314	-0.314	0.000	0.000	0.000	0.000
170	A	298	THR	0	0.010	-0.001	36.696	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	299	GLY	0	-0.020	-0.009	39.535	-0.185	-0.185	0.000	0.000	0.000	0.000
172	A	300	ASP	-1	-0.892	-0.951	41.207	7.203	7.203	0.000	0.000	0.000	0.000
173	A	301	ALA	0	-0.036	-0.002	39.003	0.212	0.212	0.000	0.000	0.000	0.000
174	A	302	PRO	0	-0.017	0.005	34.505	-0.076	-0.076	0.000	0.000	0.000	0.000
175	A	303	GLU	-1	-0.721	-0.768	35.341	8.960	8.960	0.000	0.000	0.000	0.000
176	A	304	VAL	0	0.031	0.009	38.480	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	305	GLN	0	0.018	-0.005	40.555	0.042	0.042	0.000	0.000	0.000	0.000
178	A	306	THR	0	-0.054	-0.029	41.713	0.076	0.076	0.000	0.000	0.000	0.000
179	A	307	SER	0	-0.041	-0.048	38.905	-0.090	-0.090	0.000	0.000	0.000	0.000
180	A	308	ALA	0	0.023	0.018	36.301	0.254	0.254	0.000	0.000	0.000	0.000
181	A	309	THR	0	-0.009	-0.003	33.666	0.018	0.018	0.000	0.000	0.000	0.000
182	A	310	THR	0	-0.059	-0.043	28.420	0.111	0.111	0.000	0.000	0.000	0.000
183	A	311	LEU	0	-0.006	0.021	28.942	0.084	0.084	0.000	0.000	0.000	0.000
184	A	312	VAL	0	-0.015	-0.012	24.012	0.383	0.383	0.000	0.000	0.000	0.000
185	A	313	THR	0	0.008	0.003	22.721	-0.326	-0.326	0.000	0.000	0.000	0.000
186	A	314	SER	0	0.001	-0.004	22.250	0.281	0.281	0.000	0.000	0.000	0.000
187	A	315	PRO	0	-0.051	-0.032	16.914	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	316	PHE	0	0.051	0.039	18.824	-0.524	-0.524	0.000	0.000	0.000	0.000
189	A	317	THR	0	-0.040	-0.036	14.393	1.536	1.536	0.000	0.000	0.000	0.000
190	A	318	PHE	0	-0.010	0.005	16.515	-0.943	-0.943	0.000	0.000	0.000	0.000
191	A	319	TYR	0	0.025	0.001	13.144	0.859	0.859	0.000	0.000	0.000	0.000
192	A	320	TYR	0	-0.039	-0.026	15.392	-1.342	-1.342	0.000	0.000	0.000	0.000
193	A	321	ILE	0	0.036	0.012	16.044	1.384	1.384	0.000	0.000	0.000	0.000
194	A	322	ARG	1	0.766	0.867	12.095	-23.308	-23.308	0.000	0.000	0.000	0.000
195	A	323	GLU	-1	-0.717	-0.798	16.114	13.799	13.799	0.000	0.000	0.000	0.000
196	A	324	ASP	-1	-0.832	-0.899	15.595	21.028	21.028	0.000	0.000	0.000	0.000
197	A	325	ASP	-1	-0.828	-0.905	12.482	23.104	23.104	0.000	0.000	0.000	0.000

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