FMO DATABASE

FMODB ID: 7MM2K

Calculation Name: 3LYP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LYP

Chain ID: A

ChEMBL ID:

UniProt ID: Q4K6H7

Base Structure: X-ray

Registration Date: 2023-09-27

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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2366604.92191
FMO2-HF: Nuclear repulsion	2286524.497356
FMO2-HF: Total energy	-80080.424554
FMO2-MP2: Total energy	-80314.917982

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
-174.1	-166.078	15.69	-11.912	-11.796	-0.103

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.936

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	10	ALA	0	0.033	0.016	3.260	-10.397	-7.590	0.057	-1.420	-1.443	-0.001
4	A	11	CYS	0	-0.013	-0.011	5.502	4.824	4.824	0.000	0.000	0.000	0.000
5	A	12	TYR	0	0.001	0.015	8.219	1.060	1.060	0.000	0.000	0.000	0.000
6	A	13	SER	0	0.058	0.004	11.876	0.753	0.753	0.000	0.000	0.000	0.000
7	A	14	ASP	-1	-0.794	-0.892	14.473	-15.233	-15.233	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.057	-0.035	17.219	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.097	0.048	18.154	0.298	0.298	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.747	-0.842	20.031	-14.760	-14.760	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.080	-0.057	19.670	-1.213	-1.213	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.051	-0.054	20.035	-0.498	-0.498	0.000	0.000	0.000	0.000
13	A	20	SER	0	-0.025	-0.043	15.835	-1.327	-1.327	0.000	0.000	0.000	0.000
14	A	21	HIS	0	-0.003	0.015	15.167	-0.712	-0.712	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.875	0.924	16.047	13.588	13.588	0.000	0.000	0.000	0.000
16	A	23	VAL	0	0.008	0.005	11.427	-0.514	-0.514	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.759	0.837	11.380	17.798	17.798	0.000	0.000	0.000	0.000
18	A	25	ILE	0	0.004	0.007	11.984	-1.023	-1.023	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.015	0.006	11.720	-0.503	-0.503	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.041	-0.026	6.732	-1.339	-1.339	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.006	0.001	8.747	-2.328	-2.328	0.000	0.000	0.000	0.000
22	A	29	GLU	-1	-0.789	-0.870	10.751	-17.613	-17.613	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.716	0.845	9.128	21.882	21.882	0.000	0.000	0.000	0.000
24	A	31	GLY	0	0.012	0.034	8.461	-0.845	-0.845	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.031	-0.030	4.398	-2.200	-2.083	-0.001	-0.018	-0.097	0.000
26	A	33	SER	0	-0.023	-0.014	2.616	-17.874	-14.776	0.991	-1.899	-2.190	-0.016
27	A	34	ALA	0	-0.024	0.007	1.750	-35.007	-38.115	14.244	-6.507	-4.628	-0.069
28	A	35	GLU	-1	-0.900	-0.939	2.908	-58.884	-55.659	0.181	-1.359	-2.047	-0.012
29	A	36	ILE	0	-0.010	-0.008	5.137	3.887	3.907	-0.001	-0.001	-0.017	0.000
30	A	37	ILE	0	-0.011	-0.011	6.956	1.696	1.696	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.000	-0.011	10.710	1.131	1.131	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.072	-0.045	14.336	0.350	0.350	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.841	-0.917	16.878	-13.245	-13.245	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.054	-0.014	19.582	0.762	0.762	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.056	0.019	20.851	-0.229	-0.229	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.842	0.899	18.540	13.942	13.942	0.000	0.000	0.000	0.000
37	A	44	GLN	0	0.022	0.023	17.792	-0.381	-0.381	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.061	0.037	13.234	0.498	0.498	0.000	0.000	0.000	0.000
39	A	46	PRO	0	0.018	-0.006	14.702	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.879	0.936	7.471	22.213	22.213	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.003	0.004	11.305	-0.590	-0.590	0.000	0.000	0.000	0.000
42	A	49	ILE	0	-0.003	-0.006	12.662	0.297	0.297	0.000	0.000	0.000	0.000
43	A	50	GLU	-1	-0.914	-0.925	11.234	-19.053	-19.053	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.027	-0.013	9.367	0.234	0.234	0.000	0.000	0.000	0.000
45	A	52	ASN	0	0.001	-0.014	12.778	1.070	1.070	0.000	0.000	0.000	0.000
46	A	53	PRO	0	0.005	0.010	15.454	0.231	0.231	0.000	0.000	0.000	0.000
47	A	54	TYR	0	-0.032	-0.013	18.765	0.695	0.695	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.022	-0.006	17.310	0.333	0.333	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.001	0.010	18.066	0.227	0.227	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.039	-0.001	15.305	-1.219	-1.219	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.013	0.003	13.967	0.805	0.805	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.027	-0.034	11.231	1.204	1.204	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.029	-0.006	7.903	-1.635	-1.635	0.000	0.000	0.000	0.000
54	A	61	VAL	0	0.005	-0.014	5.864	2.950	2.950	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.756	-0.856	3.044	-55.903	-54.688	0.192	-0.595	-0.812	-0.005
56	A	63	ARG	1	0.721	0.795	3.179	38.726	39.351	0.028	-0.113	-0.540	0.000
57	A	64	ASP	-1	-0.893	-0.923	5.391	-26.090	-26.067	-0.001	0.000	-0.022	0.000
58	A	65	LEU	0	-0.032	0.018	7.624	2.007	2.007	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.016	-0.003	8.710	-1.596	-1.596	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.015	0.004	11.173	1.513	1.513	0.000	0.000	0.000	0.000
61	A	68	TRP	0	0.042	0.010	13.429	-1.244	-1.244	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.718	-0.835	16.151	-14.535	-14.535	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.016	0.008	17.179	-0.562	-0.562	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.057	-0.081	17.370	-0.711	-0.711	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.034	0.026	16.814	-0.264	-0.264	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.012	-0.003	12.313	-0.890	-0.890	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.031	-0.019	13.422	-1.240	-1.240	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.756	-0.842	14.858	-15.023	-15.023	0.000	0.000	0.000	0.000
69	A	76	TYR	0	0.028	0.021	9.290	-0.167	-0.167	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.028	-0.024	8.443	-1.244	-1.244	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.812	-0.909	11.439	-18.699	-18.699	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.971	-0.982	14.215	-15.865	-15.865	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.862	0.949	7.544	30.929	30.929	0.000	0.000	0.000	0.000
74	A	81	TYR	0	-0.025	-0.022	5.557	-3.006	-3.006	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.039	0.022	10.549	0.716	0.716	0.000	0.000	0.000	0.000
76	A	83	HIS	0	-0.027	0.022	12.941	1.529	1.529	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.049	0.013	12.326	-1.668	-1.668	0.000	0.000	0.000	0.000
78	A	85	PRO	0	0.025	0.013	15.407	-0.737	-0.737	0.000	0.000	0.000	0.000
79	A	86	LEU	0	0.012	0.009	14.439	0.503	0.503	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.010	-0.001	18.319	0.806	0.806	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.002	0.002	21.157	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	89	VAL	0	0.059	0.028	22.935	-0.280	-0.280	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.007	0.000	24.691	0.060	0.060	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.045	0.007	27.862	-0.093	-0.093	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.039	0.021	29.161	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.011	0.006	28.413	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.963	0.996	20.462	13.885	13.885	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.006	0.003	26.471	-0.234	-0.234	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.015	-0.005	29.029	0.130	0.130	0.000	0.000	0.000	0.000
90	A	97	SER	0	0.015	0.006	24.746	0.027	0.027	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.833	0.871	21.810	13.285	13.285	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.018	-0.006	26.309	0.023	0.023	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.006	-0.009	27.991	0.192	0.192	0.000	0.000	0.000	0.000
94	A	101	ILE	0	0.038	0.023	22.191	0.112	0.112	0.000	0.000	0.000	0.000
95	A	102	HIS	0	0.004	0.005	26.304	-0.173	-0.173	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.892	0.939	28.786	9.399	9.399	0.000	0.000	0.000	0.000
97	A	104	ILE	0	0.027	0.026	26.406	0.218	0.218	0.000	0.000	0.000	0.000
98	A	105	GLN	0	0.042	0.008	25.574	-0.335	-0.335	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.855	0.912	28.380	8.974	8.974	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.860	-0.923	32.028	-8.930	-8.930	0.000	0.000	0.000	0.000
101	A	108	TRP	0	-0.020	-0.032	29.403	0.088	0.088	0.000	0.000	0.000	0.000
102	A	109	CYS	0	-0.020	0.004	26.693	-0.172	-0.172	0.000	0.000	0.000	0.000
103	A	110	GLY	0	0.038	0.038	28.892	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	111	GLN	0	-0.018	-0.026	31.801	0.140	0.140	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.017	-0.009	27.157	0.142	0.142	0.000	0.000	0.000	0.000
106	A	113	ASP	-1	-0.757	-0.849	27.526	-11.753	-11.753	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.025	-0.003	30.183	0.153	0.153	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.041	-0.023	32.807	0.243	0.243	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.022	0.002	27.350	0.137	0.137	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.772	-0.814	31.413	-9.815	-9.815	0.000	0.000	0.000	0.000
111	A	118	PRO	0	0.036	0.015	31.713	0.382	0.382	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.770	0.839	33.102	9.766	9.766	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.056	-0.029	35.793	0.323	0.323	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.954	0.971	38.400	7.153	7.153	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.695	-0.832	39.602	-8.310	-8.310	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.003	-0.010	41.763	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	124	ALA	0	-0.004	-0.007	40.847	0.028	0.028	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.855	0.925	35.620	8.683	8.683	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.035	-0.015	38.759	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	127	GLN	0	-0.061	-0.049	41.117	0.069	0.069	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.068	0.038	36.440	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.814	0.900	36.206	8.416	8.416	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.814	0.904	37.715	7.150	7.150	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.833	-0.897	38.971	-7.893	-7.893	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.009	0.014	31.612	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.911	0.955	35.911	7.677	7.677	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.817	-0.886	37.425	-7.362	-7.362	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.010	0.018	36.183	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.012	-0.004	31.338	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	137	THR	0	-0.023	-0.038	35.275	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.026	-0.001	38.343	0.098	0.098	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.010	0.004	33.600	0.094	0.094	0.000	0.000	0.000	0.000
133	A	140	SER	0	-0.030	-0.024	35.278	-0.090	-0.090	0.000	0.000	0.000	0.000
134	A	141	PRO	0	-0.011	-0.012	36.220	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	142	LEU	0	0.031	0.023	34.684	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	143	PHE	0	-0.071	-0.038	28.935	-0.207	-0.207	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.048	-0.022	33.677	-0.111	-0.111	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.927	-0.950	35.337	-8.329	-8.329	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.787	0.883	30.610	9.496	9.496	0.000	0.000	0.000	0.000
140	A	147	PRO	0	-0.010	0.016	28.143	0.016	0.016	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.028	0.022	22.924	-0.375	-0.375	0.000	0.000	0.000	0.000
142	A	149	PHE	0	-0.004	-0.020	26.447	0.523	0.523	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.030	-0.017	27.860	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	151	SER	0	-0.037	-0.038	24.918	0.084	0.084	0.000	0.000	0.000	0.000
145	A	152	GLU	-1	-0.814	-0.917	27.797	-9.906	-9.906	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.952	-0.962	22.278	-13.315	-13.315	0.000	0.000	0.000	0.000
147	A	154	GLN	0	0.007	0.029	18.601	0.920	0.920	0.000	0.000	0.000	0.000
148	A	155	SER	0	-0.004	-0.015	20.150	-0.287	-0.287	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.053	-0.004	16.283	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.002	0.007	19.966	0.109	0.109	0.000	0.000	0.000	0.000
151	A	158	ASP	-1	-0.717	-0.830	21.676	-12.627	-12.627	0.000	0.000	0.000	0.000
152	A	159	CYS	0	-0.058	-0.013	17.738	-0.306	-0.306	0.000	0.000	0.000	0.000
153	A	160	CYS	0	-0.039	-0.016	19.691	-0.293	-0.293	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.002	-0.001	22.149	0.336	0.336	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.000	-0.004	20.646	0.336	0.336	0.000	0.000	0.000	0.000
156	A	163	PRO	0	0.011	0.015	19.713	0.375	0.375	0.000	0.000	0.000	0.000
157	A	164	ILE	0	0.014	0.005	22.406	0.361	0.361	0.000	0.000	0.000	0.000
158	A	165	LEU	0	0.013	-0.006	26.040	0.399	0.399	0.000	0.000	0.000	0.000
159	A	166	TRP	0	-0.010	-0.015	23.542	0.419	0.419	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.794	0.866	20.618	14.451	14.451	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.015	0.002	27.312	0.355	0.355	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.041	0.017	29.450	0.295	0.295	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.015	0.014	27.689	0.290	0.290	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.037	-0.005	29.063	0.171	0.171	0.000	0.000	0.000	0.000
165	A	172	GLY	0	-0.003	-0.001	32.450	0.300	0.300	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.077	-0.042	33.351	0.336	0.336	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.902	-0.946	34.681	-8.499	-8.499	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.044	-0.028	33.169	0.220	0.220	0.000	0.000	0.000	0.000
169	A	176	PRO	0	0.034	0.026	37.258	0.108	0.108	0.000	0.000	0.000	0.000
170	A	177	ARG	1	1.015	0.982	39.448	7.369	7.369	0.000	0.000	0.000	0.000
171	A	178	GLN	0	-0.026	-0.016	40.775	-0.117	-0.117	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.014	0.014	36.636	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.844	0.896	36.308	8.241	8.241	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.053	0.034	35.605	-0.201	-0.201	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.001	0.008	30.603	-0.289	-0.289	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.000	-0.013	31.408	-0.346	-0.346	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.779	-0.869	31.722	-9.105	-9.105	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.097	-0.079	25.213	-0.342	-0.342	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.050	-0.018	27.326	-0.344	-0.344	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.958	-0.961	26.877	-10.189	-10.189	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.861	0.926	27.016	10.245	10.245	0.000	0.000	0.000	0.000
182	A	189	GLN	0	-0.006	-0.028	22.697	-0.847	-0.847	0.000	0.000	0.000	0.000
183	A	190	PHE	0	-0.033	-0.026	22.181	-0.620	-0.620	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.012	0.018	22.401	-0.456	-0.456	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.771	0.871	18.030	15.512	15.512	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.892	-0.952	15.551	-18.356	-18.356	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.028	0.020	14.442	-0.700	-0.700	0.000	0.000	0.000	0.000
188	A	195	PHE	0	0.034	0.019	14.985	-0.678	-0.678	0.000	0.000	0.000	0.000
189	A	196	GLN	0	0.019	0.013	17.351	-0.423	-0.423	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.007	0.002	12.416	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.074	-0.041	13.258	-0.909	-0.909	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.074	-0.012	14.307	-0.103	-0.103	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.007	-0.017	16.398	-0.420	-0.420	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.004	-0.015	17.314	0.779	0.779	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.080	0.034	20.135	0.576	0.576	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.702	-0.808	18.330	-16.384	-16.384	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.820	0.913	17.908	16.553	16.553	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.886	-0.933	22.996	-12.217	-12.217	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.139	-0.048	23.417	0.546	0.546	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.809	0.907	26.227	11.628	11.628	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)