FMO DATABASE

FMODB ID: MNYMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2220922.657391
FMO2-HF: Nuclear repulsion	2142447.281828
FMO2-HF: Total energy	-78475.375563
FMO2-MP2: Total energy	-78700.960198

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.
-88.537	-89.309	15.54	-7.83	-6.938	0.054

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 : -0.839 / q_NPA : -0.924

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	-0.004	-0.010	3.149	-7.994	-5.602	0.020	-1.002	-1.410	0.003
4	A	132	ASN	0	-0.008	-0.015	1.740	-37.373	-40.912	15.522	-6.807	-5.176	0.051
5	A	133	THR	0	-0.007	0.008	4.910	-4.338	-4.126	-0.001	-0.012	-0.199	0.000
6	A	134	LEU	0	-0.033	0.010	7.287	-1.735	-1.735	0.000	0.000	0.000	0.000
7	A	135	TRP	0	-0.025	-0.025	10.459	0.436	0.436	0.000	0.000	0.000	0.000
8	A	136	THR	0	0.051	0.020	12.643	-0.468	-0.468	0.000	0.000	0.000	0.000
9	A	137	GLY	0	-0.046	0.001	13.360	-1.025	-1.025	0.000	0.000	0.000	0.000
10	A	138	VAL	0	-0.007	-0.024	13.102	-0.625	-0.625	0.000	0.000	0.000	0.000
11	A	139	ASN	0	-0.015	-0.009	15.748	-0.989	-0.989	0.000	0.000	0.000	0.000
12	A	140	PRO	0	0.064	0.051	18.826	-0.269	-0.269	0.000	0.000	0.000	0.000
13	A	141	THR	0	0.009	-0.005	20.958	-0.209	-0.209	0.000	0.000	0.000	0.000
14	A	142	GLU	-1	-0.888	-0.938	24.414	10.727	10.727	0.000	0.000	0.000	0.000
15	A	143	ALA	0	-0.021	-0.002	24.508	0.601	0.601	0.000	0.000	0.000	0.000
16	A	144	ASN	0	0.001	0.007	20.232	-0.702	-0.702	0.000	0.000	0.000	0.000
17	A	145	CYS	0	-0.020	-0.015	23.921	0.256	0.256	0.000	0.000	0.000	0.000
18	A	146	GLN	0	-0.025	0.008	25.876	-0.170	-0.170	0.000	0.000	0.000	0.000
19	A	147	ILE	0	-0.059	-0.046	25.979	0.046	0.046	0.000	0.000	0.000	0.000
20	A	148	MET	0	-0.029	0.015	29.357	-0.187	-0.187	0.000	0.000	0.000	0.000
21	A	149	ASN	0	0.017	-0.014	33.147	0.173	0.173	0.000	0.000	0.000	0.000
22	A	150	SER	0	-0.008	-0.005	35.357	-0.119	-0.119	0.000	0.000	0.000	0.000
23	A	151	SER	0	-0.072	-0.031	33.497	-0.284	-0.284	0.000	0.000	0.000	0.000
24	A	152	GLU	-1	-0.914	-0.957	36.051	8.262	8.262	0.000	0.000	0.000	0.000
25	A	153	SER	0	-0.027	-0.014	32.797	-0.076	-0.076	0.000	0.000	0.000	0.000
26	A	154	ASN	0	-0.061	-0.033	27.335	-0.110	-0.110	0.000	0.000	0.000	0.000
27	A	155	ASP	-1	-0.743	-0.869	29.595	10.580	10.580	0.000	0.000	0.000	0.000
28	A	156	CYS	0	-0.029	-0.013	26.440	0.057	0.057	0.000	0.000	0.000	0.000
29	A	157	LYS	1	0.871	0.920	22.108	-13.006	-13.006	0.000	0.000	0.000	0.000
30	A	158	LEU	0	0.018	0.006	20.157	0.036	0.036	0.000	0.000	0.000	0.000
31	A	159	ILE	0	-0.047	-0.014	15.812	0.635	0.635	0.000	0.000	0.000	0.000
32	A	160	LEU	0	0.050	0.009	15.604	-0.242	-0.242	0.000	0.000	0.000	0.000
33	A	161	THR	0	-0.041	-0.036	9.719	1.373	1.373	0.000	0.000	0.000	0.000
34	A	162	LEU	0	0.011	0.019	11.600	-0.648	-0.648	0.000	0.000	0.000	0.000
35	A	163	VAL	0	0.014	-0.002	5.694	2.678	2.678	0.000	0.000	0.000	0.000
36	A	164	LYS	1	0.807	0.926	6.949	-32.009	-32.009	0.000	0.000	0.000	0.000
37	A	165	THR	0	0.004	-0.004	6.679	7.012	7.012	0.000	0.000	0.000	0.000
38	A	166	GLY	0	0.030	0.021	9.113	-3.380	-3.380	0.000	0.000	0.000	0.000
39	A	167	ALA	0	0.004	-0.007	11.223	0.354	0.354	0.000	0.000	0.000	0.000
40	A	168	LEU	0	0.006	0.007	12.917	-1.435	-1.435	0.000	0.000	0.000	0.000
41	A	169	VAL	0	-0.006	0.008	11.468	2.685	2.685	0.000	0.000	0.000	0.000
42	A	170	THR	0	-0.033	-0.020	10.550	-2.300	-2.300	0.000	0.000	0.000	0.000
43	A	171	ALA	0	-0.010	-0.007	11.872	1.934	1.934	0.000	0.000	0.000	0.000
44	A	172	PHE	0	0.000	0.007	12.945	-1.070	-1.070	0.000	0.000	0.000	0.000
45	A	173	VAL	0	-0.001	-0.010	14.962	0.406	0.406	0.000	0.000	0.000	0.000
46	A	174	TYR	0	-0.012	0.002	16.596	-0.656	-0.656	0.000	0.000	0.000	0.000
47	A	175	VAL	0	0.033	0.016	20.797	0.328	0.328	0.000	0.000	0.000	0.000
48	A	176	ILE	0	0.000	-0.003	20.923	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	177	GLY	0	0.027	0.009	24.885	0.009	0.009	0.000	0.000	0.000	0.000
50	A	178	VAL	0	-0.038	-0.023	27.397	0.060	0.060	0.000	0.000	0.000	0.000
51	A	179	SER	0	0.022	0.014	30.146	-0.375	-0.375	0.000	0.000	0.000	0.000
52	A	180	ASN	0	0.048	0.011	33.480	0.115	0.115	0.000	0.000	0.000	0.000
53	A	181	ASN	0	0.018	-0.006	36.362	-0.113	-0.113	0.000	0.000	0.000	0.000
54	A	182	PHE	0	0.055	0.036	28.471	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	183	ASN	0	0.052	0.020	31.416	0.326	0.326	0.000	0.000	0.000	0.000
56	A	184	MET	0	-0.003	0.007	33.756	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	185	LEU	0	0.021	0.020	33.184	-0.226	-0.226	0.000	0.000	0.000	0.000
58	A	186	THR	0	0.000	-0.005	33.323	-0.153	-0.153	0.000	0.000	0.000	0.000
59	A	187	THR	0	-0.027	-0.017	35.861	-0.175	-0.175	0.000	0.000	0.000	0.000
60	A	188	HIS	0	-0.076	-0.035	38.477	-0.290	-0.290	0.000	0.000	0.000	0.000
61	A	189	ARG	1	0.939	0.968	38.724	-7.214	-7.214	0.000	0.000	0.000	0.000
62	A	190	ASN	0	-0.088	-0.047	38.635	0.186	0.186	0.000	0.000	0.000	0.000
63	A	191	ILE	0	0.013	0.023	33.449	-0.086	-0.086	0.000	0.000	0.000	0.000
64	A	192	ASN	0	-0.036	-0.031	33.315	0.219	0.219	0.000	0.000	0.000	0.000
65	A	193	PHE	0	0.028	0.024	27.395	-0.149	-0.149	0.000	0.000	0.000	0.000
66	A	194	THR	0	0.014	-0.020	28.353	0.169	0.169	0.000	0.000	0.000	0.000
67	A	195	ALA	0	-0.004	0.012	24.259	-0.132	-0.132	0.000	0.000	0.000	0.000
68	A	196	GLU	-1	-0.812	-0.916	25.453	10.964	10.964	0.000	0.000	0.000	0.000
69	A	197	LEU	0	-0.023	-0.010	20.199	0.084	0.084	0.000	0.000	0.000	0.000
70	A	198	PHE	0	0.028	0.005	23.871	0.063	0.063	0.000	0.000	0.000	0.000
71	A	199	PHE	0	0.013	-0.003	18.540	0.388	0.388	0.000	0.000	0.000	0.000
72	A	200	ASP	-1	-0.687	-0.828	21.849	13.609	13.609	0.000	0.000	0.000	0.000
73	A	201	SER	0	0.000	0.012	22.094	0.625	0.625	0.000	0.000	0.000	0.000
74	A	202	THR	0	-0.048	-0.051	19.393	0.596	0.596	0.000	0.000	0.000	0.000
75	A	203	GLY	0	0.017	-0.007	17.657	1.035	1.035	0.000	0.000	0.000	0.000
76	A	204	ASN	0	-0.072	-0.048	17.706	1.519	1.519	0.000	0.000	0.000	0.000
77	A	205	LEU	0	-0.015	-0.004	19.649	-0.547	-0.547	0.000	0.000	0.000	0.000
78	A	206	LEU	0	0.036	0.017	21.469	-0.271	-0.271	0.000	0.000	0.000	0.000
79	A	207	THR	0	-0.006	-0.006	23.820	-0.428	-0.428	0.000	0.000	0.000	0.000
80	A	208	ARG	1	0.922	0.951	26.145	-10.714	-10.714	0.000	0.000	0.000	0.000
81	A	209	LEU	0	0.005	0.015	28.667	-0.354	-0.354	0.000	0.000	0.000	0.000
82	A	210	SER	0	-0.007	0.015	25.277	0.034	0.034	0.000	0.000	0.000	0.000
83	A	211	SER	0	0.034	0.026	26.159	-0.181	-0.181	0.000	0.000	0.000	0.000
84	A	212	LEU	0	-0.022	0.000	19.493	-0.120	-0.120	0.000	0.000	0.000	0.000
85	A	213	LYS	1	0.900	0.938	24.155	-11.185	-11.185	0.000	0.000	0.000	0.000
86	A	214	THR	0	-0.016	-0.018	20.412	-0.206	-0.206	0.000	0.000	0.000	0.000
87	A	215	PRO	0	-0.013	-0.008	19.188	0.577	0.577	0.000	0.000	0.000	0.000
88	A	216	LEU	0	0.033	0.030	14.766	0.325	0.325	0.000	0.000	0.000	0.000
89	A	217	ASN	0	0.021	0.000	12.427	1.035	1.035	0.000	0.000	0.000	0.000
90	A	218	HIS	1	0.851	0.911	7.750	-30.164	-30.164	0.000	0.000	0.000	0.000
91	A	219	LYS	1	0.897	0.966	5.146	-41.854	-41.691	-0.001	-0.009	-0.153	0.000
92	A	220	SER	0	0.017	0.006	7.955	2.093	2.093	0.000	0.000	0.000	0.000
93	A	221	GLY	0	0.055	0.032	8.836	-2.652	-2.652	0.000	0.000	0.000	0.000
94	A	222	GLN	0	0.010	-0.006	9.937	4.063	4.063	0.000	0.000	0.000	0.000
95	A	223	ASN	0	0.034	0.019	12.501	-1.343	-1.343	0.000	0.000	0.000	0.000
96	A	224	MET	0	-0.015	0.011	12.033	2.312	2.312	0.000	0.000	0.000	0.000
97	A	225	ALA	0	-0.020	-0.014	10.198	-0.893	-0.893	0.000	0.000	0.000	0.000
98	A	226	THR	0	0.012	0.006	12.357	-1.216	-1.216	0.000	0.000	0.000	0.000
99	A	227	GLY	0	0.008	-0.004	13.800	0.269	0.269	0.000	0.000	0.000	0.000
100	A	228	ALA	0	0.029	0.011	13.272	0.788	0.788	0.000	0.000	0.000	0.000
101	A	229	ILE	0	-0.009	0.004	11.831	1.090	1.090	0.000	0.000	0.000	0.000
102	A	230	THR	0	0.001	-0.061	13.127	-0.301	-0.301	0.000	0.000	0.000	0.000
103	A	231	ASN	0	0.026	0.033	7.584	-1.756	-1.756	0.000	0.000	0.000	0.000
104	A	232	ALA	0	-0.014	0.040	11.928	1.085	1.085	0.000	0.000	0.000	0.000
105	A	233	LYS	1	0.943	0.970	13.711	-14.947	-14.947	0.000	0.000	0.000	0.000
106	A	234	GLY	0	-0.002	0.005	12.895	-0.417	-0.417	0.000	0.000	0.000	0.000
107	A	235	PHE	0	-0.058	-0.054	7.816	1.039	1.039	0.000	0.000	0.000	0.000
108	A	236	MET	0	-0.046	0.023	13.482	-0.780	-0.780	0.000	0.000	0.000	0.000
109	A	237	PRO	0	0.012	0.016	17.198	0.465	0.465	0.000	0.000	0.000	0.000
110	A	238	SER	0	0.029	0.003	19.361	-0.903	-0.903	0.000	0.000	0.000	0.000
111	A	239	THR	0	-0.024	-0.042	20.843	-0.591	-0.591	0.000	0.000	0.000	0.000
112	A	240	THR	0	-0.045	-0.008	23.589	-0.710	-0.710	0.000	0.000	0.000	0.000
113	A	241	ALA	0	-0.014	-0.015	22.309	-0.465	-0.465	0.000	0.000	0.000	0.000
114	A	242	TYR	0	-0.017	0.003	20.170	0.091	0.091	0.000	0.000	0.000	0.000
115	A	243	PRO	0	0.064	0.048	25.444	0.152	0.152	0.000	0.000	0.000	0.000
116	A	244	PHE	0	0.038	-0.001	26.146	0.033	0.033	0.000	0.000	0.000	0.000
117	A	245	ASN	0	-0.081	-0.062	30.556	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	246	ASP	-1	-0.771	-0.866	32.617	9.052	9.052	0.000	0.000	0.000	0.000
119	A	247	ASN	0	0.026	-0.008	34.121	0.337	0.337	0.000	0.000	0.000	0.000
120	A	248	SER	0	-0.108	-0.056	36.140	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	249	ARG	1	0.826	0.885	27.449	-10.957	-10.957	0.000	0.000	0.000	0.000
122	A	250	GLU	-1	-0.836	-0.888	31.302	9.287	9.287	0.000	0.000	0.000	0.000
123	A	251	LYS	1	0.858	0.904	31.154	-8.659	-8.659	0.000	0.000	0.000	0.000
124	A	252	GLU	-1	-0.800	-0.859	27.621	11.135	11.135	0.000	0.000	0.000	0.000
125	A	253	ASN	0	-0.086	-0.058	26.465	0.232	0.232	0.000	0.000	0.000	0.000
126	A	254	TYR	0	-0.024	-0.005	26.429	0.204	0.204	0.000	0.000	0.000	0.000
127	A	255	ILE	0	-0.005	0.004	20.919	0.164	0.164	0.000	0.000	0.000	0.000
128	A	256	TYR	0	0.004	-0.004	25.110	-0.232	-0.232	0.000	0.000	0.000	0.000
129	A	257	GLY	0	-0.003	-0.003	24.861	0.447	0.447	0.000	0.000	0.000	0.000
130	A	258	THR	0	-0.003	0.006	25.362	-0.440	-0.440	0.000	0.000	0.000	0.000
131	A	259	CYS	0	-0.091	-0.016	23.740	0.565	0.565	0.000	0.000	0.000	0.000
132	A	260	TYR	0	0.051	0.005	25.364	-0.429	-0.429	0.000	0.000	0.000	0.000
133	A	261	TYR	0	-0.060	-0.035	26.527	0.526	0.526	0.000	0.000	0.000	0.000
134	A	262	THR	0	-0.061	-0.033	27.499	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	263	ALA	0	0.059	0.033	29.904	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	264	SER	0	-0.027	-0.043	33.477	0.063	0.063	0.000	0.000	0.000	0.000
137	A	265	ASP	-1	-0.867	-0.914	35.689	8.708	8.708	0.000	0.000	0.000	0.000
138	A	266	ARG	1	0.836	0.901	31.938	-9.463	-9.463	0.000	0.000	0.000	0.000
139	A	267	THR	0	-0.051	-0.025	32.440	0.289	0.289	0.000	0.000	0.000	0.000
140	A	268	ALA	0	-0.022	-0.014	29.422	0.186	0.186	0.000	0.000	0.000	0.000
141	A	269	PHE	0	0.040	0.009	31.152	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	270	PRO	0	-0.026	-0.011	30.170	0.388	0.388	0.000	0.000	0.000	0.000
143	A	271	ILE	0	-0.035	-0.022	28.416	-0.263	-0.263	0.000	0.000	0.000	0.000
144	A	272	ASP	-1	-0.901	-0.944	28.465	10.446	10.446	0.000	0.000	0.000	0.000
145	A	273	ILE	0	-0.025	-0.023	23.110	0.080	0.080	0.000	0.000	0.000	0.000
146	A	274	SER	0	-0.042	-0.021	27.204	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	275	VAL	0	0.005	-0.008	21.758	0.070	0.070	0.000	0.000	0.000	0.000
148	A	276	MET	0	-0.023	0.006	25.094	-0.367	-0.367	0.000	0.000	0.000	0.000
149	A	277	LEU	0	-0.026	-0.011	20.943	0.362	0.362	0.000	0.000	0.000	0.000
150	A	278	ASN	0	-0.010	-0.021	22.943	-0.335	-0.335	0.000	0.000	0.000	0.000
151	A	279	ARG	1	0.907	0.961	26.149	-9.870	-9.870	0.000	0.000	0.000	0.000
152	A	280	ARG	1	0.915	0.955	29.731	-10.300	-10.300	0.000	0.000	0.000	0.000
153	A	281	ALA	0	0.046	0.035	30.158	0.334	0.334	0.000	0.000	0.000	0.000
154	A	282	ILE	0	-0.062	-0.025	30.642	-0.344	-0.344	0.000	0.000	0.000	0.000
155	A	283	ASN	0	0.011	-0.009	31.431	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	284	ASP	-1	-0.879	-0.949	31.532	9.480	9.480	0.000	0.000	0.000	0.000
157	A	285	GLU	-1	-0.957	-0.971	28.155	10.969	10.969	0.000	0.000	0.000	0.000
158	A	286	THR	0	-0.055	-0.029	26.912	0.470	0.470	0.000	0.000	0.000	0.000
159	A	287	SER	0	-0.018	-0.007	24.082	-0.182	-0.182	0.000	0.000	0.000	0.000
160	A	288	TYR	0	-0.044	-0.030	21.520	0.251	0.251	0.000	0.000	0.000	0.000
161	A	289	CYS	0	-0.068	-0.025	23.718	-0.387	-0.387	0.000	0.000	0.000	0.000
162	A	290	ILE	0	0.011	0.017	18.451	0.210	0.210	0.000	0.000	0.000	0.000
163	A	291	ARG	1	0.772	0.881	22.907	-11.221	-11.221	0.000	0.000	0.000	0.000
164	A	292	ILE	0	0.015	0.013	20.575	0.028	0.028	0.000	0.000	0.000	0.000
165	A	293	THR	0	0.024	0.013	25.108	-0.125	-0.125	0.000	0.000	0.000	0.000
166	A	294	TRP	0	0.042	0.027	22.472	0.212	0.212	0.000	0.000	0.000	0.000
167	A	295	SER	0	-0.017	-0.023	28.792	-0.353	-0.353	0.000	0.000	0.000	0.000
168	A	296	TRP	0	0.025	0.011	31.326	0.358	0.358	0.000	0.000	0.000	0.000
169	A	297	ASN	0	0.022	0.006	34.731	-0.310	-0.310	0.000	0.000	0.000	0.000
170	A	298	THR	0	0.008	0.007	36.933	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	299	GLY	0	-0.023	-0.020	39.778	-0.157	-0.157	0.000	0.000	0.000	0.000
172	A	300	ASP	-1	-0.894	-0.959	41.373	7.155	7.155	0.000	0.000	0.000	0.000
173	A	301	ALA	0	-0.044	-0.005	39.191	0.224	0.224	0.000	0.000	0.000	0.000
174	A	302	PRO	0	-0.018	0.001	34.822	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	303	GLU	-1	-0.718	-0.767	35.581	8.895	8.895	0.000	0.000	0.000	0.000
176	A	304	VAL	0	0.024	0.006	38.922	-0.176	-0.176	0.000	0.000	0.000	0.000
177	A	305	GLN	0	0.022	-0.011	40.872	0.043	0.043	0.000	0.000	0.000	0.000
178	A	306	THR	0	-0.051	-0.035	41.753	0.109	0.109	0.000	0.000	0.000	0.000
179	A	307	SER	0	-0.029	-0.033	39.205	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	308	ALA	0	0.007	0.022	36.862	0.241	0.241	0.000	0.000	0.000	0.000
181	A	309	THR	0	-0.003	-0.009	33.811	0.044	0.044	0.000	0.000	0.000	0.000
182	A	310	THR	0	-0.047	-0.024	28.772	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	311	LEU	0	-0.009	0.013	29.366	0.084	0.084	0.000	0.000	0.000	0.000
184	A	312	VAL	0	-0.011	-0.013	24.301	0.356	0.356	0.000	0.000	0.000	0.000
185	A	313	THR	0	0.031	0.018	23.179	-0.289	-0.289	0.000	0.000	0.000	0.000
186	A	314	SER	0	0.021	0.005	22.541	0.340	0.340	0.000	0.000	0.000	0.000
187	A	315	PRO	0	-0.055	-0.034	17.311	-0.092	-0.092	0.000	0.000	0.000	0.000
188	A	316	PHE	0	0.040	0.035	19.436	-0.171	-0.171	0.000	0.000	0.000	0.000
189	A	317	THR	0	-0.015	-0.026	14.709	1.321	1.321	0.000	0.000	0.000	0.000
190	A	318	PHE	0	-0.023	-0.002	17.144	-0.838	-0.838	0.000	0.000	0.000	0.000
191	A	319	TYR	0	0.026	-0.001	13.329	0.852	0.852	0.000	0.000	0.000	0.000
192	A	320	TYR	0	-0.038	-0.024	15.572	-1.288	-1.288	0.000	0.000	0.000	0.000
193	A	321	ILE	0	0.036	0.011	16.115	1.394	1.394	0.000	0.000	0.000	0.000
194	A	322	ARG	1	0.770	0.881	12.080	-23.256	-23.256	0.000	0.000	0.000	0.000
195	A	323	GLU	-1	-0.743	-0.836	16.211	13.891	13.891	0.000	0.000	0.000	0.000
196	A	324	ASP	-1	-0.838	-0.905	15.622	20.635	20.635	0.000	0.000	0.000	0.000
197	A	325	ASP	-1	-0.832	-0.927	12.393	22.129	22.129	0.000	0.000	0.000	0.000

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