FMO DATABASE

FMODB ID: N9QQQ

Calculation Name: 1DOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DOV

Chain ID: A

ChEMBL ID:

UniProt ID: P26231

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1600999.062677
FMO2-HF: Nuclear repulsion	1531033.130947
FMO2-HF: Total energy	-69965.93173
FMO2-MP2: Total energy	-70168.716053

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:82:GLU)

Summations of interaction energy for fragment #1(A:82:GLU)

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.
-140.601	-141.278	20.797	-10.62	-9.496	0.092

Interaction energy analysis for fragmet #1(A:82:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.840 / q_NPA : -0.911

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	84	GLN	0	0.004	0.007	1.781	-38.448	-40.635	20.321	-10.016	-8.117	0.091
4	A	85	PHE	0	0.109	0.059	4.944	-4.139	-4.004	-0.001	-0.010	-0.123	0.000
5	A	86	LEU	0	0.036	0.022	7.146	-2.766	-2.766	0.000	0.000	0.000	0.000
6	A	87	LYS	1	0.872	0.935	4.959	-59.198	-59.101	-0.001	-0.007	-0.088	0.000
7	A	88	GLU	-1	-0.928	-0.969	8.469	28.705	28.705	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.842	-0.904	10.878	17.695	17.695	0.000	0.000	0.000	0.000
9	A	90	LEU	0	-0.005	-0.017	11.317	-1.803	-1.803	0.000	0.000	0.000	0.000
10	A	91	VAL	0	0.001	0.009	12.617	-1.490	-1.490	0.000	0.000	0.000	0.000
11	A	92	VAL	0	0.014	0.004	14.973	-1.564	-1.564	0.000	0.000	0.000	0.000
12	A	93	ALA	0	-0.021	-0.005	16.354	-1.249	-1.249	0.000	0.000	0.000	0.000
13	A	94	VAL	0	0.005	-0.011	16.877	-1.073	-1.073	0.000	0.000	0.000	0.000
14	A	95	GLU	-1	-0.788	-0.862	19.052	13.137	13.137	0.000	0.000	0.000	0.000
15	A	96	ASP	-1	-0.872	-0.905	21.336	13.182	13.182	0.000	0.000	0.000	0.000
16	A	97	VAL	0	-0.025	-0.022	21.689	-0.758	-0.758	0.000	0.000	0.000	0.000
17	A	98	ARG	1	0.770	0.857	23.269	-13.429	-13.429	0.000	0.000	0.000	0.000
18	A	99	LYS	1	0.844	0.911	22.911	-14.179	-14.179	0.000	0.000	0.000	0.000
19	A	100	GLN	0	-0.018	-0.018	26.809	-0.837	-0.837	0.000	0.000	0.000	0.000
20	A	101	GLY	0	0.031	0.015	27.554	-0.434	-0.434	0.000	0.000	0.000	0.000
21	A	102	ASP	-1	-0.891	-0.935	29.132	10.743	10.743	0.000	0.000	0.000	0.000
22	A	103	LEU	0	-0.019	-0.022	31.304	-0.402	-0.402	0.000	0.000	0.000	0.000
23	A	104	MET	0	-0.051	-0.005	32.078	-0.396	-0.396	0.000	0.000	0.000	0.000
24	A	105	LYS	1	0.968	0.982	33.352	-9.978	-9.978	0.000	0.000	0.000	0.000
25	A	106	SER	0	0.026	0.014	35.124	-0.175	-0.175	0.000	0.000	0.000	0.000
26	A	107	ALA	0	0.000	0.006	37.225	-0.262	-0.262	0.000	0.000	0.000	0.000
27	A	108	ALA	0	-0.040	-0.028	37.208	-0.244	-0.244	0.000	0.000	0.000	0.000
28	A	109	GLY	0	-0.005	0.001	39.110	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.869	-0.957	41.166	7.306	7.306	0.000	0.000	0.000	0.000
30	A	111	PHE	0	-0.067	-0.036	42.321	-0.219	-0.219	0.000	0.000	0.000	0.000
31	A	112	ALA	0	-0.017	-0.012	43.035	-0.167	-0.167	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.906	-0.937	44.925	6.999	6.999	0.000	0.000	0.000	0.000
33	A	114	ASP	-1	-0.889	-0.941	47.206	6.261	6.261	0.000	0.000	0.000	0.000
34	A	115	PRO	0	0.048	0.032	47.336	0.002	0.002	0.000	0.000	0.000	0.000
35	A	116	CYS	0	-0.074	-0.038	48.347	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	117	SER	0	-0.007	0.005	48.206	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	118	SER	0	-0.020	-0.019	48.005	0.190	0.190	0.000	0.000	0.000	0.000
38	A	119	VAL	0	0.037	-0.005	45.889	0.154	0.154	0.000	0.000	0.000	0.000
39	A	120	LYS	1	0.863	0.928	44.447	-6.637	-6.637	0.000	0.000	0.000	0.000
40	A	121	ARG	1	1.017	1.034	43.067	-6.748	-6.748	0.000	0.000	0.000	0.000
41	A	122	GLY	0	0.013	0.004	42.079	0.200	0.200	0.000	0.000	0.000	0.000
42	A	123	ASN	0	-0.015	-0.017	40.291	0.172	0.172	0.000	0.000	0.000	0.000
43	A	124	MET	0	0.070	0.046	38.352	0.240	0.240	0.000	0.000	0.000	0.000
44	A	125	VAL	0	-0.030	-0.010	37.380	0.254	0.254	0.000	0.000	0.000	0.000
45	A	126	ARG	1	0.863	0.907	36.370	-7.576	-7.576	0.000	0.000	0.000	0.000
46	A	127	ALA	0	0.039	0.046	34.300	0.257	0.257	0.000	0.000	0.000	0.000
47	A	128	ALA	0	0.067	0.013	32.711	0.350	0.350	0.000	0.000	0.000	0.000
48	A	129	ARG	1	0.889	0.948	31.974	-8.156	-8.156	0.000	0.000	0.000	0.000
49	A	130	ALA	0	0.035	0.021	30.131	0.327	0.327	0.000	0.000	0.000	0.000
50	A	131	LEU	0	0.024	0.010	27.232	0.431	0.431	0.000	0.000	0.000	0.000
51	A	132	LEU	0	0.012	0.010	27.138	0.484	0.484	0.000	0.000	0.000	0.000
52	A	133	SER	0	-0.029	-0.011	26.444	0.331	0.331	0.000	0.000	0.000	0.000
53	A	134	ALA	0	0.017	0.016	23.700	0.512	0.512	0.000	0.000	0.000	0.000
54	A	135	VAL	0	0.027	0.007	22.318	0.727	0.727	0.000	0.000	0.000	0.000
55	A	136	THR	0	-0.032	-0.022	22.084	0.570	0.570	0.000	0.000	0.000	0.000
56	A	137	ARG	1	0.848	0.908	16.475	-16.529	-16.529	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.004	0.000	16.772	0.878	0.878	0.000	0.000	0.000	0.000
58	A	139	LEU	0	-0.005	-0.010	17.210	0.972	0.972	0.000	0.000	0.000	0.000
59	A	140	ILE	0	0.002	0.008	17.724	0.557	0.557	0.000	0.000	0.000	0.000
60	A	141	LEU	0	0.005	0.013	12.298	0.704	0.704	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.016	-0.022	13.092	1.742	1.742	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.837	-0.899	12.998	19.250	19.250	0.000	0.000	0.000	0.000
63	A	144	MET	0	-0.010	0.000	12.011	0.486	0.486	0.000	0.000	0.000	0.000
64	A	145	ALA	0	-0.002	0.011	8.907	1.748	1.748	0.000	0.000	0.000	0.000
65	A	146	ASP	-1	-0.836	-0.913	8.620	28.415	28.415	0.000	0.000	0.000	0.000
66	A	147	VAL	0	0.075	0.029	10.047	1.548	1.548	0.000	0.000	0.000	0.000
67	A	148	TYR	0	-0.022	-0.032	3.870	-0.822	-0.632	0.001	-0.029	-0.162	0.000
68	A	149	LYS	1	0.811	0.894	5.496	-28.249	-28.249	0.000	0.000	0.000	0.000
69	A	150	LEU	0	-0.046	-0.030	6.585	1.318	1.318	0.000	0.000	0.000	0.000
70	A	151	LEU	0	0.011	-0.004	8.608	-0.402	-0.402	0.000	0.000	0.000	0.000
71	A	152	VAL	0	-0.005	0.009	2.641	-2.153	-1.065	0.477	-0.558	-1.006	0.001
72	A	153	GLN	0	-0.044	-0.022	5.902	2.718	2.718	0.000	0.000	0.000	0.000
73	A	154	LEU	0	-0.035	-0.016	8.067	-2.184	-2.184	0.000	0.000	0.000	0.000
74	A	155	LYS	1	0.923	0.945	7.449	-21.531	-21.531	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.025	0.010	6.541	-1.508	-1.508	0.000	0.000	0.000	0.000
76	A	157	VAL	0	0.000	-0.012	9.197	-2.003	-2.003	0.000	0.000	0.000	0.000
77	A	158	GLU	-1	-0.856	-0.909	12.030	16.779	16.779	0.000	0.000	0.000	0.000
78	A	159	ASP	-1	-0.798	-0.905	11.528	17.364	17.364	0.000	0.000	0.000	0.000
79	A	160	GLY	0	-0.018	0.003	13.394	-0.850	-0.850	0.000	0.000	0.000	0.000
80	A	161	ILE	0	0.021	-0.002	15.097	-1.178	-1.178	0.000	0.000	0.000	0.000
81	A	162	LEU	0	-0.027	-0.011	16.979	-0.958	-0.958	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.865	0.924	12.341	-19.637	-19.637	0.000	0.000	0.000	0.000
83	A	164	LEU	0	-0.066	-0.024	18.576	-0.515	-0.515	0.000	0.000	0.000	0.000
84	A	165	ARG	1	0.789	0.862	20.912	-11.548	-11.548	0.000	0.000	0.000	0.000
85	A	166	ASN	0	-0.054	-0.032	20.683	-0.854	-0.854	0.000	0.000	0.000	0.000
86	A	167	ALA	0	0.012	0.033	23.215	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.043	0.016	24.293	-0.330	-0.330	0.000	0.000	0.000	0.000
88	A	169	ASN	0	-0.024	-0.013	27.012	-0.697	-0.697	0.000	0.000	0.000	0.000
89	A	170	GLU	-1	-0.814	-0.911	27.409	9.662	9.662	0.000	0.000	0.000	0.000
90	A	171	GLN	0	-0.012	-0.012	27.573	0.357	0.357	0.000	0.000	0.000	0.000
91	A	172	ASP	-1	-0.808	-0.913	22.798	12.185	12.185	0.000	0.000	0.000	0.000
92	A	173	LEU	0	-0.015	0.023	22.747	0.670	0.670	0.000	0.000	0.000	0.000
93	A	174	GLY	0	0.020	0.005	23.434	0.409	0.409	0.000	0.000	0.000	0.000
94	A	175	ILE	0	-0.051	-0.029	20.006	0.443	0.443	0.000	0.000	0.000	0.000
95	A	176	GLN	0	0.008	-0.005	17.604	1.406	1.406	0.000	0.000	0.000	0.000
96	A	177	TYR	0	0.023	0.013	18.752	0.883	0.883	0.000	0.000	0.000	0.000
97	A	178	LYS	1	0.909	0.961	20.012	-12.217	-12.217	0.000	0.000	0.000	0.000
98	A	179	ALA	0	0.019	0.010	15.233	0.623	0.623	0.000	0.000	0.000	0.000
99	A	180	LEU	0	-0.022	-0.007	14.809	1.311	1.311	0.000	0.000	0.000	0.000
100	A	181	LYS	1	0.852	0.912	15.938	-14.565	-14.565	0.000	0.000	0.000	0.000
101	A	182	PRO	0	0.047	0.024	14.407	0.160	0.160	0.000	0.000	0.000	0.000
102	A	183	GLU	-1	-0.804	-0.880	9.739	30.376	30.376	0.000	0.000	0.000	0.000
103	A	184	VAL	0	-0.001	-0.005	12.894	0.680	0.680	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.807	-0.892	15.650	16.191	16.191	0.000	0.000	0.000	0.000
105	A	186	LYS	1	0.809	0.885	8.361	-32.674	-32.674	0.000	0.000	0.000	0.000
106	A	187	LEU	0	0.039	0.009	11.338	0.297	0.297	0.000	0.000	0.000	0.000
107	A	188	ASN	0	0.031	0.031	12.622	-0.753	-0.753	0.000	0.000	0.000	0.000
108	A	189	ILE	0	-0.007	0.000	13.848	-0.653	-0.653	0.000	0.000	0.000	0.000
109	A	190	MET	0	-0.071	-0.035	7.521	-0.596	-0.596	0.000	0.000	0.000	0.000
110	A	191	ALA	0	0.030	0.017	12.947	-0.653	-0.653	0.000	0.000	0.000	0.000
111	A	192	ALA	0	-0.015	-0.011	15.595	-0.799	-0.799	0.000	0.000	0.000	0.000
112	A	193	LYS	1	0.971	0.985	12.856	-23.191	-23.191	0.000	0.000	0.000	0.000
113	A	194	ARG	1	0.859	0.927	14.205	-19.480	-19.480	0.000	0.000	0.000	0.000
114	A	195	GLN	0	0.004	0.019	17.016	-0.468	-0.468	0.000	0.000	0.000	0.000
115	A	196	GLN	0	-0.053	-0.042	20.080	-0.238	-0.238	0.000	0.000	0.000	0.000
116	A	197	GLU	-1	-0.860	-0.917	16.860	17.402	17.402	0.000	0.000	0.000	0.000
117	A	198	LEU	0	-0.039	-0.013	18.775	-0.486	-0.486	0.000	0.000	0.000	0.000
118	A	199	LYS	1	0.968	0.969	22.117	-12.654	-12.654	0.000	0.000	0.000	0.000
119	A	200	ASP	-1	-0.855	-0.936	25.601	10.161	10.161	0.000	0.000	0.000	0.000
120	A	201	VAL	0	0.009	-0.022	26.480	0.417	0.417	0.000	0.000	0.000	0.000
121	A	202	GLY	0	0.100	0.071	27.796	0.136	0.136	0.000	0.000	0.000	0.000
122	A	203	ASN	0	-0.018	-0.023	23.001	0.175	0.175	0.000	0.000	0.000	0.000
123	A	204	ARG	1	0.833	0.923	23.579	-11.713	-11.713	0.000	0.000	0.000	0.000
124	A	205	ASP	-1	-0.868	-0.926	24.659	10.827	10.827	0.000	0.000	0.000	0.000
125	A	206	GLN	0	-0.043	-0.015	23.660	0.196	0.196	0.000	0.000	0.000	0.000
126	A	207	MET	0	-0.015	0.009	16.943	0.253	0.253	0.000	0.000	0.000	0.000
127	A	208	ALA	0	-0.009	0.009	21.727	0.372	0.372	0.000	0.000	0.000	0.000
128	A	209	ALA	0	0.008	-0.007	23.920	0.044	0.044	0.000	0.000	0.000	0.000
129	A	210	ALA	0	-0.035	-0.018	21.147	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	211	ARG	1	0.874	0.912	18.653	-14.852	-14.852	0.000	0.000	0.000	0.000
131	A	212	GLY	0	0.005	0.019	21.192	0.104	0.104	0.000	0.000	0.000	0.000
132	A	213	ILE	0	-0.038	-0.021	24.324	-0.111	-0.111	0.000	0.000	0.000	0.000
133	A	214	LEU	0	0.001	0.001	16.982	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	215	GLN	0	-0.022	-0.012	20.867	0.323	0.323	0.000	0.000	0.000	0.000
135	A	216	LYS	1	0.934	0.962	22.622	-10.435	-10.435	0.000	0.000	0.000	0.000
136	A	217	ASN	0	0.024	-0.016	24.437	-0.434	-0.434	0.000	0.000	0.000	0.000
137	A	218	VAL	0	0.037	0.043	19.642	-0.187	-0.187	0.000	0.000	0.000	0.000
138	A	219	PRO	0	-0.008	-0.008	22.700	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	220	ILE	0	0.028	0.021	25.625	-0.259	-0.259	0.000	0.000	0.000	0.000
140	A	221	LEU	0	0.020	0.010	22.140	-0.326	-0.326	0.000	0.000	0.000	0.000
141	A	222	TYR	0	0.013	0.020	24.459	-0.085	-0.085	0.000	0.000	0.000	0.000
142	A	223	THR	0	-0.002	-0.006	26.051	-0.338	-0.338	0.000	0.000	0.000	0.000
143	A	224	ALA	0	-0.008	-0.004	28.611	-0.329	-0.329	0.000	0.000	0.000	0.000
144	A	225	SER	0	-0.045	-0.069	26.161	-0.189	-0.189	0.000	0.000	0.000	0.000
145	A	226	GLN	0	-0.019	-0.005	28.313	0.099	0.099	0.000	0.000	0.000	0.000
146	A	227	ALA	0	0.050	0.030	30.195	-0.221	-0.221	0.000	0.000	0.000	0.000
147	A	228	CYS	0	-0.103	-0.043	30.875	-0.232	-0.232	0.000	0.000	0.000	0.000
148	A	229	LEU	0	-0.036	-0.014	28.000	-0.184	-0.184	0.000	0.000	0.000	0.000
149	A	230	GLN	0	-0.053	-0.016	32.520	-0.319	-0.319	0.000	0.000	0.000	0.000
150	A	231	HIS	0	-0.030	-0.018	35.901	-0.197	-0.197	0.000	0.000	0.000	0.000
151	A	232	PRO	0	0.052	0.024	35.356	0.012	0.012	0.000	0.000	0.000	0.000
152	A	233	ASP	-1	-0.912	-0.955	36.401	7.534	7.534	0.000	0.000	0.000	0.000
153	A	234	VAL	0	-0.007	0.010	38.033	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	235	ALA	0	-0.010	-0.014	36.442	0.229	0.229	0.000	0.000	0.000	0.000
155	A	236	ALA	0	0.020	0.004	35.840	0.197	0.197	0.000	0.000	0.000	0.000
156	A	237	TYR	0	0.037	0.007	34.266	0.142	0.142	0.000	0.000	0.000	0.000
157	A	238	LYS	1	0.935	0.966	31.618	-8.091	-8.091	0.000	0.000	0.000	0.000
158	A	239	ALA	0	0.002	0.007	31.055	0.280	0.280	0.000	0.000	0.000	0.000
159	A	240	ASN	0	0.016	0.004	31.639	0.219	0.219	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.898	0.935	26.894	-10.001	-10.001	0.000	0.000	0.000	0.000
161	A	242	ASP	-1	-0.763	-0.852	26.779	10.608	10.608	0.000	0.000	0.000	0.000
162	A	243	LEU	0	0.000	0.004	26.959	0.294	0.294	0.000	0.000	0.000	0.000
163	A	244	ILE	0	0.004	0.010	25.770	0.232	0.232	0.000	0.000	0.000	0.000
164	A	245	TYR	0	0.006	0.000	19.146	0.161	0.161	0.000	0.000	0.000	0.000
165	A	246	LYS	1	0.940	0.963	22.726	-9.926	-9.926	0.000	0.000	0.000	0.000
166	A	247	GLN	0	-0.005	0.001	23.608	0.374	0.374	0.000	0.000	0.000	0.000
167	A	248	LEU	0	-0.026	0.007	20.109	0.262	0.262	0.000	0.000	0.000	0.000
168	A	249	GLN	0	0.003	-0.011	16.105	0.673	0.673	0.000	0.000	0.000	0.000
169	A	250	GLN	0	-0.021	-0.014	19.289	0.366	0.366	0.000	0.000	0.000	0.000
170	A	251	ALA	0	-0.011	0.001	21.207	0.174	0.174	0.000	0.000	0.000	0.000
171	A	252	VAL	0	0.035	0.017	14.835	0.424	0.424	0.000	0.000	0.000	0.000
172	A	253	THR	0	-0.004	-0.010	16.772	0.713	0.713	0.000	0.000	0.000	0.000
173	A	254	GLY	0	0.010	0.012	17.996	0.034	0.034	0.000	0.000	0.000	0.000
174	A	255	ILE	0	-0.009	-0.011	15.421	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	256	SER	0	-0.015	-0.012	14.579	0.418	0.418	0.000	0.000	0.000	0.000
176	A	257	ASN	0	-0.023	-0.007	15.727	0.059	0.059	0.000	0.000	0.000	0.000
177	A	258	ALA	0	-0.020	-0.008	18.912	-0.185	-0.185	0.000	0.000	0.000	0.000
178	A	259	ALA	0	0.035	0.004	14.872	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	260	GLN	0	-0.106	-0.059	15.174	0.550	0.550	0.000	0.000	0.000	0.000
180	A	261	ALA	0	-0.019	0.006	17.519	-0.518	-0.518	0.000	0.000	0.000	0.000
181	A	262	THR	0	-0.032	0.006	20.034	-0.752	-0.752	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:GLU)