FMO DATABASE

FMODB ID: YVV22

Calculation Name: 3MDK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MDK

Chain ID: A

ChEMBL ID:

UniProt ID: Q88N92

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2353793.358243
FMO2-HF: Nuclear repulsion	2272571.814721
FMO2-HF: Total energy	-81221.543522
FMO2-MP2: Total energy	-81454.760263

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:6:ARG)

Summations of interaction energy for fragment #1(A:6: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.
-121.418	-116.86	18.177	-6.372	-16.365	-0.068

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.901 / q_NPA : 0.942

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	8	ALA	0	-0.028	-0.020	2.497	-13.006	-10.825	1.533	-1.645	-2.069	-0.015
4	A	9	CYS	0	-0.009	-0.008	5.118	5.554	5.650	-0.001	-0.006	-0.089	0.000
5	A	10	TYR	0	0.001	0.015	8.120	-1.239	-1.239	0.000	0.000	0.000	0.000
6	A	11	SER	0	0.092	0.025	11.387	1.739	1.739	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.806	-0.908	13.339	-17.556	-17.556	0.000	0.000	0.000	0.000
8	A	13	PRO	0	0.014	-0.002	13.664	0.251	0.251	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.045	0.038	15.237	0.442	0.442	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.797	-0.887	18.420	-15.375	-15.375	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.059	-0.046	18.617	-1.347	-1.347	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.045	-0.057	19.553	-0.377	-0.377	0.000	0.000	0.000	0.000
13	A	18	SER	0	0.004	-0.009	14.989	-1.159	-1.159	0.000	0.000	0.000	0.000
14	A	19	HIS	0	0.007	0.013	14.679	-0.761	-0.761	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.898	0.935	15.555	13.696	13.696	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.011	-0.005	11.288	-0.349	-0.349	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.783	0.862	10.639	21.123	21.123	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.004	0.014	11.444	-1.291	-1.291	0.000	0.000	0.000	0.000
19	A	24	VAL	0	0.037	0.008	13.210	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	25	LEU	0	-0.034	-0.024	7.496	-0.490	-0.490	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.012	-0.003	9.667	-1.314	-1.314	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.814	-0.888	11.110	-16.991	-16.991	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.720	0.848	10.944	18.769	18.769	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.015	0.026	9.732	0.094	0.094	0.000	0.000	0.000	0.000
25	A	30	VAL	0	-0.044	-0.009	5.902	-1.818	-1.818	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.025	-0.018	2.153	-13.254	-16.725	10.116	-2.458	-4.187	-0.024
27	A	32	VAL	0	0.039	0.001	2.515	-8.323	-5.581	3.137	-2.072	-3.808	-0.022
28	A	33	GLN	0	-0.102	-0.052	2.302	-6.762	-3.674	3.244	-0.710	-5.623	-0.008
29	A	34	LEU	0	0.023	0.011	3.658	8.279	8.201	0.148	0.519	-0.589	0.001
30	A	35	ILE	0	-0.041	-0.017	6.459	-0.910	-0.910	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.871	-0.942	8.694	-24.703	-24.703	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.097	-0.052	11.694	0.563	0.563	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.795	-0.901	15.008	-14.594	-14.594	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.003	-0.005	18.411	0.187	0.187	0.000	0.000	0.000	0.000
35	A	40	ALA	0	-0.068	-0.026	21.080	0.552	0.552	0.000	0.000	0.000	0.000
36	A	41	HIS	0	-0.077	-0.041	20.052	0.453	0.453	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.037	0.020	18.770	-0.953	-0.953	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.035	0.019	14.534	0.412	0.412	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.928	0.958	16.795	14.852	14.852	0.000	0.000	0.000	0.000
40	A	45	LYS	1	1.007	0.991	11.395	24.358	24.358	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.016	0.018	14.116	-0.579	-0.579	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.004	-0.013	15.336	0.520	0.520	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.999	-1.003	15.843	-16.660	-16.660	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.014	0.000	12.816	0.360	0.360	0.000	0.000	0.000	0.000
45	A	50	ASN	0	-0.016	-0.012	16.094	1.141	1.141	0.000	0.000	0.000	0.000
46	A	51	PRO	0	-0.012	0.008	18.417	0.082	0.082	0.000	0.000	0.000	0.000
47	A	52	TYR	0	-0.038	-0.029	21.322	0.825	0.825	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.030	0.000	19.590	0.183	0.183	0.000	0.000	0.000	0.000
49	A	54	SER	0	-0.003	0.007	19.340	-0.316	-0.316	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.004	0.020	14.975	-1.212	-1.212	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.016	0.003	13.286	0.895	0.895	0.000	0.000	0.000	0.000
52	A	57	THR	0	-0.050	-0.043	12.510	1.627	1.627	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.057	-0.019	7.593	-2.280	-2.280	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.004	-0.014	8.176	2.298	2.298	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.849	-0.918	5.601	-35.644	-35.644	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.899	0.940	6.555	22.886	22.886	0.000	0.000	0.000	0.000
57	A	62	ASP	-1	-0.955	-0.976	8.195	-17.094	-17.094	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.029	0.000	10.143	1.171	1.171	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.031	0.004	10.734	-1.761	-1.761	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.040	-0.004	12.832	1.430	1.430	0.000	0.000	0.000	0.000
61	A	66	TYR	0	0.064	0.013	13.855	-0.954	-0.954	0.000	0.000	0.000	0.000
62	A	67	GLU	-1	-0.713	-0.783	16.483	-13.377	-13.377	0.000	0.000	0.000	0.000
63	A	68	SER	0	0.022	0.006	17.020	-0.372	-0.372	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.101	-0.126	17.542	-0.468	-0.468	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.040	0.023	17.222	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.027	-0.006	12.450	-0.528	-0.528	0.000	0.000	0.000	0.000
67	A	72	MET	0	-0.032	-0.021	14.332	-0.794	-0.794	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.785	-0.873	16.200	-13.355	-13.355	0.000	0.000	0.000	0.000
69	A	74	TYR	0	0.053	0.037	9.442	0.405	0.405	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.050	-0.039	9.596	-0.577	-0.577	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.796	-0.902	13.217	-15.779	-15.779	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.984	-0.984	16.391	-13.845	-13.845	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.844	0.935	10.318	20.639	20.639	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.039	-0.020	6.830	-0.934	-0.934	0.000	0.000	0.000	0.000
75	A	80	PRO	0	0.054	0.029	12.745	0.032	0.032	0.000	0.000	0.000	0.000
76	A	81	HIS	0	-0.076	-0.013	15.343	0.840	0.840	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.044	0.019	14.971	-1.034	-1.034	0.000	0.000	0.000	0.000
78	A	83	PRO	0	0.034	0.021	17.654	-0.767	-0.767	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.021	0.014	16.078	0.093	0.093	0.000	0.000	0.000	0.000
80	A	85	MET	0	-0.042	-0.024	20.407	0.496	0.496	0.000	0.000	0.000	0.000
81	A	86	PRO	0	0.053	0.043	23.351	0.133	0.133	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.077	0.023	24.868	-0.093	-0.093	0.000	0.000	0.000	0.000
83	A	88	TYR	0	-0.019	-0.009	26.869	0.157	0.157	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.024	-0.004	30.052	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	90	VAL	0	0.035	0.021	31.196	-0.110	-0.110	0.000	0.000	0.000	0.000
86	A	91	ALA	0	0.037	0.019	30.838	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.929	0.967	22.636	11.984	11.984	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.024	0.016	28.245	-0.263	-0.263	0.000	0.000	0.000	0.000
89	A	94	ASN	0	0.012	-0.007	30.750	0.045	0.045	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.018	0.012	26.395	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	96	ARG	1	0.838	0.896	23.594	11.716	11.716	0.000	0.000	0.000	0.000
92	A	97	LEU	0	-0.026	-0.001	27.535	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.003	0.006	29.189	0.093	0.093	0.000	0.000	0.000	0.000
94	A	99	MET	0	0.033	0.015	21.796	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	100	HIS	0	-0.020	-0.008	26.900	0.225	0.225	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.914	0.945	29.114	9.017	9.017	0.000	0.000	0.000	0.000
97	A	102	ILE	0	0.036	0.034	26.335	0.153	0.153	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.006	-0.009	25.500	-0.371	-0.371	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.893	0.938	28.341	9.008	9.008	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.884	-0.939	31.877	-8.948	-8.948	0.000	0.000	0.000	0.000
101	A	106	TRP	0	-0.029	-0.028	29.280	0.036	0.036	0.000	0.000	0.000	0.000
102	A	107	CYS	0	-0.012	0.008	25.908	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.039	0.041	28.351	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.010	-0.004	30.744	0.134	0.134	0.000	0.000	0.000	0.000
105	A	110	ALA	0	0.008	-0.004	28.124	0.092	0.092	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.744	-0.837	26.814	-12.255	-12.255	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.077	-0.046	29.322	0.186	0.186	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.038	-0.025	31.235	0.167	0.167	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.006	-0.003	25.782	0.104	0.104	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.825	-0.879	29.146	-10.643	-10.643	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.010	-0.012	28.820	0.451	0.451	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.895	0.939	31.890	9.806	9.806	0.000	0.000	0.000	0.000
113	A	118	SER	0	-0.011	0.015	34.069	0.376	0.376	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.010	-0.003	36.053	0.053	0.053	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.770	-0.900	37.953	-8.775	-8.775	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.048	-0.009	40.156	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.049	0.021	38.604	0.012	0.012	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.812	0.896	33.469	9.255	9.255	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.065	-0.049	37.187	-0.105	-0.105	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.968	-0.974	39.830	-7.839	-7.839	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.045	0.030	35.254	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.888	0.939	34.308	9.010	9.010	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.915	0.954	36.328	7.345	7.345	0.000	0.000	0.000	0.000
124	A	129	ALA	0	0.046	0.023	38.077	0.059	0.059	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.033	0.026	30.819	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.957	0.979	35.460	8.055	8.055	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.976	-0.989	36.636	-7.544	-7.544	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.008	0.002	35.744	0.111	0.111	0.000	0.000	0.000	0.000
129	A	134	LEU	0	0.004	0.001	31.116	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	135	THR	0	-0.067	-0.053	35.024	0.013	0.013	0.000	0.000	0.000	0.000
131	A	136	GLY	0	-0.027	-0.006	37.894	0.135	0.135	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.017	-0.001	33.742	0.125	0.125	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.038	0.024	35.453	-0.187	-0.187	0.000	0.000	0.000	0.000
134	A	139	PRO	0	-0.040	-0.032	36.383	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.056	0.024	34.874	0.022	0.022	0.000	0.000	0.000	0.000
136	A	141	PHE	0	-0.047	-0.027	29.243	-0.127	-0.127	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.061	-0.035	33.824	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-1.000	-0.986	36.252	-8.042	-8.042	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.012	0.010	31.639	0.071	0.071	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.019	0.009	28.955	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	146	CYS	0	-0.069	-0.020	25.015	-0.400	-0.400	0.000	0.000	0.000	0.000
142	A	147	PHE	0	0.039	-0.001	27.096	0.491	0.491	0.000	0.000	0.000	0.000
143	A	148	MET	0	-0.053	-0.020	28.852	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	149	SER	0	-0.009	-0.003	26.975	0.134	0.134	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.843	-0.930	29.459	-9.795	-9.795	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.967	-0.980	23.862	-12.436	-12.436	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.027	-0.024	19.847	0.463	0.463	0.000	0.000	0.000	0.000
148	A	153	SER	0	0.039	0.005	21.811	-0.128	-0.128	0.000	0.000	0.000	0.000
149	A	154	LEU	0	0.051	-0.006	17.736	-0.315	-0.315	0.000	0.000	0.000	0.000
150	A	155	VAL	0	0.028	0.015	21.020	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.744	-0.845	22.144	-12.524	-12.524	0.000	0.000	0.000	0.000
152	A	157	CYS	0	-0.041	-0.011	18.291	-0.446	-0.446	0.000	0.000	0.000	0.000
153	A	158	CYS	0	-0.047	-0.009	20.104	-0.405	-0.405	0.000	0.000	0.000	0.000
154	A	159	LEU	0	0.000	0.006	22.459	0.161	0.161	0.000	0.000	0.000	0.000
155	A	160	LEU	0	-0.005	-0.012	21.104	0.179	0.179	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.016	0.020	19.318	0.194	0.194	0.000	0.000	0.000	0.000
157	A	162	ILE	0	0.008	0.005	21.622	0.237	0.237	0.000	0.000	0.000	0.000
158	A	163	LEU	0	0.024	0.004	25.327	0.325	0.325	0.000	0.000	0.000	0.000
159	A	164	TRP	0	-0.018	-0.020	20.744	0.486	0.486	0.000	0.000	0.000	0.000
160	A	165	ARG	1	0.791	0.865	19.001	15.648	15.648	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.022	-0.001	25.380	0.399	0.399	0.000	0.000	0.000	0.000
162	A	167	PRO	0	0.024	0.013	26.843	0.363	0.363	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.020	0.008	25.267	0.291	0.291	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.018	0.006	28.031	0.257	0.257	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.002	0.021	30.608	0.398	0.398	0.000	0.000	0.000	0.000
166	A	171	ILE	0	-0.063	-0.039	32.249	0.413	0.413	0.000	0.000	0.000	0.000
167	A	172	GLU	-1	-0.919	-0.960	32.721	-8.971	-8.971	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.027	-0.016	32.163	0.231	0.231	0.000	0.000	0.000	0.000
169	A	174	PRO	0	0.013	0.020	35.873	0.105	0.105	0.000	0.000	0.000	0.000
170	A	175	ARG	1	1.001	0.981	35.581	8.417	8.417	0.000	0.000	0.000	0.000
171	A	176	GLN	0	-0.009	-0.016	39.764	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.010	0.012	36.051	0.046	0.046	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.890	0.947	35.556	8.377	8.377	0.000	0.000	0.000	0.000
174	A	179	PRO	0	0.034	0.027	34.792	-0.226	-0.226	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.034	0.028	30.322	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.014	-0.026	30.816	-0.380	-0.380	0.000	0.000	0.000	0.000
177	A	182	ASP	-1	-0.800	-0.903	30.367	-9.503	-9.503	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.093	-0.081	25.435	-0.439	-0.439	0.000	0.000	0.000	0.000
179	A	184	MET	0	-0.036	-0.022	26.343	-0.358	-0.358	0.000	0.000	0.000	0.000
180	A	185	GLU	-1	-0.974	-0.965	25.631	-10.755	-10.755	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.877	0.921	25.815	10.408	10.408	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.013	-0.008	22.501	-1.150	-1.150	0.000	0.000	0.000	0.000
183	A	188	PHE	0	-0.006	-0.016	21.210	-0.674	-0.674	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.003	0.012	20.295	-0.711	-0.711	0.000	0.000	0.000	0.000
185	A	190	ARG	1	0.769	0.871	18.595	15.322	15.322	0.000	0.000	0.000	0.000
186	A	191	GLU	-1	-0.907	-0.959	15.134	-18.144	-18.144	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.008	0.013	13.514	-1.017	-1.017	0.000	0.000	0.000	0.000
188	A	193	PHE	0	0.050	0.012	14.018	-1.006	-1.006	0.000	0.000	0.000	0.000
189	A	194	GLN	0	0.002	-0.011	15.595	-0.960	-0.960	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.046	-0.018	10.206	-0.587	-0.587	0.000	0.000	0.000	0.000
191	A	196	SER	0	-0.064	-0.028	10.584	-1.724	-1.724	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.057	-0.008	12.709	-0.294	-0.294	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.002	-0.021	12.695	-1.202	-1.202	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.019	-0.019	13.743	0.745	0.745	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.082	0.038	15.587	0.992	0.992	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.720	-0.832	15.959	-18.286	-18.286	0.000	0.000	0.000	0.000
197	A	202	ARG	1	0.856	0.934	14.411	19.431	19.431	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.961	-0.974	19.170	-14.230	-14.230	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.077	-0.012	20.599	0.734	0.734	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.793	0.902	23.361	12.775	12.775	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)