FMO DATABASE

FMODB ID: 5JZVZ

Calculation Name: 2P0Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P0Y

Chain ID: A

ChEMBL ID:

UniProt ID: F9UM03

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:

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	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3544822.142625
FMO2-HF: Nuclear repulsion	3440691.127198
FMO2-HF: Total energy	-104131.015426
FMO2-MP2: Total energy	-104433.973928

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:10:ARG)

Summations of interaction energy for fragment #1(A:10: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.
-250.936	-271.058	51.6	-14.852	-16.625	-0.099

Interaction energy analysis for fragmet #1(A:10:ARG)

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 : 0.899

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	12	LYS	1	0.996	1.001	3.607	31.319	32.634	-0.001	-0.603	-0.711	0.000
4	A	13	ILE	0	0.011	0.010	6.277	5.537	5.537	0.000	0.000	0.000	0.000
5	A	14	VAL	0	0.000	0.008	8.757	-1.042	-1.042	0.000	0.000	0.000	0.000
6	A	15	VAL	0	-0.019	-0.008	11.706	1.657	1.657	0.000	0.000	0.000	0.000
7	A	16	ILE	0	0.029	0.003	14.326	0.525	0.525	0.000	0.000	0.000	0.000
8	A	17	GLY	0	0.062	0.034	17.921	0.707	0.707	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.039	-0.025	20.008	0.013	0.013	0.000	0.000	0.000	0.000
10	A	19	GLY	0	0.026	0.007	21.682	0.120	0.120	0.000	0.000	0.000	0.000
11	A	20	THR	0	-0.013	-0.019	21.986	-0.518	-0.518	0.000	0.000	0.000	0.000
12	A	21	GLY	0	0.044	0.021	21.351	-0.221	-0.221	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.029	0.004	16.227	-0.557	-0.557	0.000	0.000	0.000	0.000
14	A	23	PRO	0	0.004	-0.012	16.105	-1.106	-1.106	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.005	0.022	16.150	-0.606	-0.606	0.000	0.000	0.000	0.000
16	A	25	VAL	0	0.062	0.015	14.070	-0.666	-0.666	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.003	0.020	11.170	-1.398	-1.398	0.000	0.000	0.000	0.000
18	A	27	ASN	0	-0.039	-0.029	11.027	-1.407	-1.407	0.000	0.000	0.000	0.000
19	A	28	GLY	0	0.011	-0.010	12.086	-0.325	-0.325	0.000	0.000	0.000	0.000
20	A	29	LEU	0	0.007	-0.017	8.136	-0.699	-0.699	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.894	0.988	6.945	21.697	21.697	0.000	0.000	0.000	0.000
22	A	31	LYS	1	0.854	0.933	6.751	17.681	17.681	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.016	0.004	7.404	0.233	0.233	0.000	0.000	0.000	0.000
24	A	33	ALA	0	0.017	0.013	3.358	-4.586	-4.131	0.016	-0.093	-0.379	0.000
25	A	34	VAL	0	-0.019	-0.025	2.553	-3.868	-0.919	0.546	-1.248	-2.247	-0.008
26	A	35	ASP	-1	-0.876	-0.915	1.667	-126.024	-149.421	45.538	-11.757	-10.384	-0.095
27	A	36	ILE	0	0.006	-0.002	4.288	10.213	10.492	0.006	-0.067	-0.217	0.000
28	A	37	THR	0	0.002	0.000	7.058	0.194	0.194	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.021	0.001	10.234	1.634	1.634	0.000	0.000	0.000	0.000
30	A	39	VAL	0	-0.005	0.008	13.537	0.389	0.389	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.026	-0.022	16.459	1.062	1.062	0.000	0.000	0.000	0.000
32	A	41	THR	0	-0.028	-0.023	18.998	0.570	0.570	0.000	0.000	0.000	0.000
33	A	64	ILE	0	0.041	0.018	17.806	0.234	0.234	0.000	0.000	0.000	0.000
34	A	65	ARG	1	0.982	0.979	18.353	12.221	12.221	0.000	0.000	0.000	0.000
35	A	66	ASN	0	0.023	0.010	18.636	-0.372	-0.372	0.000	0.000	0.000	0.000
36	A	67	VAL	0	-0.019	-0.002	14.376	-0.613	-0.613	0.000	0.000	0.000	0.000
37	A	68	MET	0	-0.002	0.024	14.019	-1.878	-1.878	0.000	0.000	0.000	0.000
38	A	69	VAL	0	0.037	0.003	14.231	-1.028	-1.028	0.000	0.000	0.000	0.000
39	A	70	ALA	0	-0.050	-0.027	13.840	-0.521	-0.521	0.000	0.000	0.000	0.000
40	A	71	LEU	0	-0.015	-0.031	9.048	-0.818	-0.818	0.000	0.000	0.000	0.000
41	A	72	SER	0	0.030	0.030	9.856	-1.706	-1.706	0.000	0.000	0.000	0.000
42	A	73	SER	0	-0.024	-0.025	9.736	0.682	0.682	0.000	0.000	0.000	0.000
43	A	74	TRP	0	-0.031	-0.022	11.663	1.378	1.378	0.000	0.000	0.000	0.000
44	A	75	PRO	0	-0.028	-0.018	15.318	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	76	ASP	-1	-0.844	-0.924	17.159	-16.755	-16.755	0.000	0.000	0.000	0.000
46	A	77	LEU	0	0.028	0.036	19.761	0.392	0.392	0.000	0.000	0.000	0.000
47	A	78	TYR	0	0.008	-0.019	18.799	0.607	0.607	0.000	0.000	0.000	0.000
48	A	79	LYS	1	0.881	0.957	13.577	20.213	20.213	0.000	0.000	0.000	0.000
49	A	80	ASP	-1	-0.938	-0.966	20.134	-12.272	-12.272	0.000	0.000	0.000	0.000
50	A	81	ILE	0	-0.004	0.011	23.712	0.391	0.391	0.000	0.000	0.000	0.000
51	A	82	PHE	0	-0.089	-0.030	19.604	0.300	0.300	0.000	0.000	0.000	0.000
52	A	83	GLN	0	-0.077	-0.052	21.046	0.058	0.058	0.000	0.000	0.000	0.000
53	A	99	GLY	0	0.031	0.012	26.587	0.183	0.183	0.000	0.000	0.000	0.000
54	A	100	ASN	0	-0.002	-0.031	25.164	-0.773	-0.773	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.060	-0.016	26.636	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	102	ILE	0	0.051	0.040	23.274	0.141	0.141	0.000	0.000	0.000	0.000
57	A	112	GLY	0	0.060	0.026	25.251	0.297	0.297	0.000	0.000	0.000	0.000
58	A	113	VAL	0	-0.091	-0.065	21.363	-0.657	-0.657	0.000	0.000	0.000	0.000
59	A	114	PHE	0	0.006	-0.016	17.148	-0.616	-0.616	0.000	0.000	0.000	0.000
60	A	115	ASP	-1	-0.850	-0.910	19.107	-14.256	-14.256	0.000	0.000	0.000	0.000
61	A	116	ALA	0	0.050	0.019	19.704	-0.544	-0.544	0.000	0.000	0.000	0.000
62	A	117	VAL	0	-0.004	0.026	15.929	-0.525	-0.525	0.000	0.000	0.000	0.000
63	A	118	GLN	0	-0.010	-0.006	12.588	-0.521	-0.521	0.000	0.000	0.000	0.000
64	A	119	GLU	-1	-0.914	-0.959	15.518	-16.375	-16.375	0.000	0.000	0.000	0.000
65	A	120	LEU	0	-0.028	-0.035	16.674	-0.506	-0.506	0.000	0.000	0.000	0.000
66	A	121	SER	0	-0.024	-0.042	11.986	-0.681	-0.681	0.000	0.000	0.000	0.000
67	A	122	ASN	0	0.005	-0.006	12.157	-1.372	-1.372	0.000	0.000	0.000	0.000
68	A	123	MET	0	-0.023	0.009	13.393	0.406	0.406	0.000	0.000	0.000	0.000
69	A	124	MET	0	-0.110	-0.050	14.417	0.408	0.408	0.000	0.000	0.000	0.000
70	A	125	GLN	0	-0.012	-0.014	11.344	0.381	0.381	0.000	0.000	0.000	0.000
71	A	126	VAL	0	0.018	0.014	9.031	-0.289	-0.289	0.000	0.000	0.000	0.000
72	A	127	ASP	-1	-0.928	-0.938	3.884	-39.807	-39.675	-0.001	-0.014	-0.117	0.000
73	A	128	GLY	0	0.009	-0.002	5.464	-4.428	-4.428	0.000	0.000	0.000	0.000
74	A	129	HIS	0	-0.096	-0.046	6.326	4.397	4.397	0.000	0.000	0.000	0.000
75	A	130	VAL	0	0.006	0.008	9.823	0.151	0.151	0.000	0.000	0.000	0.000
76	A	131	TYR	0	0.058	0.027	12.256	0.721	0.721	0.000	0.000	0.000	0.000
77	A	132	PRO	0	0.036	0.005	15.717	0.316	0.316	0.000	0.000	0.000	0.000
78	A	133	ALA	0	-0.032	-0.004	19.428	0.269	0.269	0.000	0.000	0.000	0.000
79	A	134	ALA	0	-0.019	0.012	22.520	0.197	0.197	0.000	0.000	0.000	0.000
80	A	135	ASN	0	-0.011	-0.023	24.348	0.087	0.087	0.000	0.000	0.000	0.000
81	A	136	GLU	-1	-0.894	-0.926	26.469	-10.979	-10.979	0.000	0.000	0.000	0.000
82	A	137	ALA	0	-0.001	-0.015	27.403	-0.158	-0.158	0.000	0.000	0.000	0.000
83	A	138	LEU	0	0.016	0.008	25.445	-0.157	-0.157	0.000	0.000	0.000	0.000
84	A	139	THR	0	-0.061	-0.019	29.986	0.039	0.039	0.000	0.000	0.000	0.000
85	A	140	LEU	0	0.044	0.022	30.467	0.052	0.052	0.000	0.000	0.000	0.000
86	A	141	HIS	1	0.798	0.894	32.917	9.468	9.468	0.000	0.000	0.000	0.000
87	A	142	GLY	0	0.088	0.010	34.862	-0.294	-0.294	0.000	0.000	0.000	0.000
88	A	143	LYS	1	0.869	0.930	37.219	8.131	8.131	0.000	0.000	0.000	0.000
89	A	144	PHE	0	0.007	0.016	39.441	-0.131	-0.131	0.000	0.000	0.000	0.000
90	A	145	SER	0	0.009	0.036	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	146	ASP	-1	-0.956	-1.023	43.334	-6.962	-6.962	0.000	0.000	0.000	0.000
92	A	147	GLY	0	0.009	0.050	45.581	0.082	0.082	0.000	0.000	0.000	0.000
93	A	148	THR	0	-0.053	-0.046	41.615	-0.180	-0.180	0.000	0.000	0.000	0.000
94	A	160	HIS	0	0.064	0.028	40.601	0.029	0.029	0.000	0.000	0.000	0.000
95	A	161	LYS	1	0.882	0.932	41.862	7.222	7.222	0.000	0.000	0.000	0.000
96	A	162	SER	0	0.058	0.024	39.469	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	163	LEU	0	-0.046	-0.010	34.416	0.055	0.055	0.000	0.000	0.000	0.000
98	A	164	GLU	-1	-0.836	-0.921	36.774	-8.285	-8.285	0.000	0.000	0.000	0.000
99	A	165	ARG	1	0.915	0.945	34.113	9.208	9.208	0.000	0.000	0.000	0.000
100	A	166	VAL	0	-0.033	0.028	31.373	0.319	0.319	0.000	0.000	0.000	0.000
101	A	167	TRP	0	-0.046	-0.031	31.636	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	168	VAL	0	0.053	0.050	28.290	0.313	0.313	0.000	0.000	0.000	0.000
103	A	169	THR	0	-0.039	-0.009	31.156	0.082	0.082	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.799	-0.893	31.729	-9.732	-9.732	0.000	0.000	0.000	0.000
105	A	171	LYS	1	0.945	0.956	33.207	8.205	8.205	0.000	0.000	0.000	0.000
106	A	172	ASN	0	-0.060	-0.033	36.782	0.177	0.177	0.000	0.000	0.000	0.000
107	A	173	GLY	0	0.008	0.016	35.986	0.154	0.154	0.000	0.000	0.000	0.000
108	A	174	LYS	1	0.776	0.879	29.764	10.486	10.486	0.000	0.000	0.000	0.000
109	A	175	GLU	-1	-0.777	-0.888	29.832	-10.839	-10.839	0.000	0.000	0.000	0.000
110	A	176	PRO	0	0.004	0.020	28.237	0.102	0.102	0.000	0.000	0.000	0.000
111	A	177	GLN	0	0.002	-0.021	23.695	0.173	0.173	0.000	0.000	0.000	0.000
112	A	178	ALA	0	-0.050	0.004	21.753	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	179	VAL	0	0.054	0.015	19.259	0.264	0.264	0.000	0.000	0.000	0.000
114	A	180	GLN	0	-0.031	-0.025	18.229	0.095	0.095	0.000	0.000	0.000	0.000
115	A	181	PRO	0	0.071	0.029	15.000	-0.342	-0.342	0.000	0.000	0.000	0.000
116	A	182	VAL	0	0.008	0.001	14.350	-1.356	-1.356	0.000	0.000	0.000	0.000
117	A	183	ILE	0	-0.036	-0.009	14.957	-1.006	-1.006	0.000	0.000	0.000	0.000
118	A	184	ASP	-1	-0.801	-0.895	14.005	-19.076	-19.076	0.000	0.000	0.000	0.000
119	A	185	ALA	0	-0.042	-0.018	11.109	-1.323	-1.323	0.000	0.000	0.000	0.000
120	A	186	ILE	0	-0.052	-0.044	12.190	-0.941	-0.941	0.000	0.000	0.000	0.000
121	A	187	MET	0	0.011	0.014	14.038	-0.028	-0.028	0.000	0.000	0.000	0.000
122	A	188	ALA	0	-0.039	-0.012	9.778	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	189	ALA	0	-0.076	-0.027	9.153	-2.763	-2.763	0.000	0.000	0.000	0.000
124	A	190	ASP	-1	-0.786	-0.894	6.056	-32.642	-32.642	0.000	0.000	0.000	0.000
125	A	191	GLN	0	-0.009	-0.017	9.037	2.100	2.100	0.000	0.000	0.000	0.000
126	A	192	ILE	0	0.005	0.019	11.321	-1.478	-1.478	0.000	0.000	0.000	0.000
127	A	193	VAL	0	-0.017	-0.023	12.894	1.342	1.342	0.000	0.000	0.000	0.000
128	A	194	LEU	0	-0.012	-0.015	15.534	0.161	0.161	0.000	0.000	0.000	0.000
129	A	195	GLY	0	-0.024	-0.037	19.056	0.711	0.711	0.000	0.000	0.000	0.000
130	A	196	PRO	0	0.032	0.008	18.491	-0.681	-0.681	0.000	0.000	0.000	0.000
131	A	197	GLY	0	0.018	0.026	21.464	-0.377	-0.377	0.000	0.000	0.000	0.000
132	A	198	SER	0	0.011	0.000	24.179	0.062	0.062	0.000	0.000	0.000	0.000
133	A	199	LEU	0	0.044	0.027	26.464	-0.369	-0.369	0.000	0.000	0.000	0.000
134	A	200	PHE	0	0.024	0.005	27.984	-0.296	-0.296	0.000	0.000	0.000	0.000
135	A	201	THR	0	-0.009	-0.011	28.605	0.042	0.042	0.000	0.000	0.000	0.000
136	A	202	SER	0	-0.069	-0.019	22.895	-0.217	-0.217	0.000	0.000	0.000	0.000
137	A	203	ILE	0	0.057	0.023	22.299	-0.205	-0.205	0.000	0.000	0.000	0.000
138	A	204	LEU	0	0.032	0.011	24.034	-0.239	-0.239	0.000	0.000	0.000	0.000
139	A	205	PRO	0	-0.086	-0.057	25.861	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	206	ASN	0	0.124	0.040	21.170	0.423	0.423	0.000	0.000	0.000	0.000
141	A	207	LEU	0	0.025	0.020	21.099	-0.220	-0.220	0.000	0.000	0.000	0.000
142	A	208	THR	0	-0.084	-0.025	24.360	0.417	0.417	0.000	0.000	0.000	0.000
143	A	209	ILE	0	-0.013	-0.014	24.701	0.579	0.579	0.000	0.000	0.000	0.000
144	A	210	GLY	0	0.043	-0.001	25.395	-0.495	-0.495	0.000	0.000	0.000	0.000
145	A	211	ASN	0	-0.020	-0.009	24.058	0.084	0.084	0.000	0.000	0.000	0.000
146	A	212	ILE	0	0.023	0.026	18.909	-0.447	-0.447	0.000	0.000	0.000	0.000
147	A	213	GLY	0	-0.003	-0.005	21.565	-0.535	-0.535	0.000	0.000	0.000	0.000
148	A	214	ARG	1	0.905	0.943	23.906	11.813	11.813	0.000	0.000	0.000	0.000
149	A	215	ALA	0	0.081	0.048	18.522	0.011	0.011	0.000	0.000	0.000	0.000
150	A	216	VAL	0	-0.011	-0.026	18.700	-0.488	-0.488	0.000	0.000	0.000	0.000
151	A	217	CYS	0	-0.083	-0.042	19.381	0.123	0.123	0.000	0.000	0.000	0.000
152	A	218	GLU	-1	-0.975	-0.969	20.433	-12.989	-12.989	0.000	0.000	0.000	0.000
153	A	219	SER	0	-0.048	-0.034	15.037	-0.231	-0.231	0.000	0.000	0.000	0.000
154	A	220	ASP	-1	-0.922	-0.926	13.340	-16.232	-16.232	0.000	0.000	0.000	0.000
155	A	221	ALA	0	-0.021	-0.025	12.119	-0.655	-0.655	0.000	0.000	0.000	0.000
156	A	222	GLU	-1	-0.934	-0.966	12.837	-16.535	-16.535	0.000	0.000	0.000	0.000
157	A	223	VAL	0	-0.011	-0.014	14.651	-0.932	-0.932	0.000	0.000	0.000	0.000
158	A	224	VAL	0	-0.003	-0.009	14.879	1.026	1.026	0.000	0.000	0.000	0.000
159	A	225	TYR	0	0.002	0.001	17.734	-0.039	-0.039	0.000	0.000	0.000	0.000
160	A	226	ILE	0	0.028	0.020	16.835	0.474	0.474	0.000	0.000	0.000	0.000
161	A	227	CYS	0	-0.022	0.000	21.089	0.356	0.356	0.000	0.000	0.000	0.000
162	A	228	ASN	0	-0.052	-0.031	24.873	0.139	0.139	0.000	0.000	0.000	0.000
163	A	229	ILE	0	0.083	0.045	25.500	0.231	0.231	0.000	0.000	0.000	0.000
164	A	230	MET	0	-0.014	-0.008	28.660	0.343	0.343	0.000	0.000	0.000	0.000
165	A	231	THR	0	-0.015	0.002	30.949	-0.272	-0.272	0.000	0.000	0.000	0.000
166	A	232	GLN	0	-0.121	-0.077	33.184	0.101	0.101	0.000	0.000	0.000	0.000
167	A	233	LYS	1	0.835	0.909	35.623	8.059	8.059	0.000	0.000	0.000	0.000
168	A	234	GLY	0	0.050	0.021	37.617	0.049	0.049	0.000	0.000	0.000	0.000
169	A	235	GLU	-1	-0.898	-0.959	32.398	-10.102	-10.102	0.000	0.000	0.000	0.000
170	A	236	THR	0	-0.005	-0.014	32.126	-0.153	-0.153	0.000	0.000	0.000	0.000
171	A	237	ASP	-1	-0.808	-0.901	35.098	-8.489	-8.489	0.000	0.000	0.000	0.000
172	A	238	ASN	0	0.000	-0.014	37.860	0.098	0.098	0.000	0.000	0.000	0.000
173	A	239	PHE	0	-0.001	0.020	32.690	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	240	SER	0	0.046	-0.001	33.219	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	241	ASP	-1	-0.671	-0.798	28.151	-10.288	-10.288	0.000	0.000	0.000	0.000
176	A	242	ALA	0	0.013	-0.019	29.203	-0.265	-0.265	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.868	-0.918	30.841	-9.095	-9.095	0.000	0.000	0.000	0.000
178	A	244	HIS	1	0.820	0.899	28.034	10.593	10.593	0.000	0.000	0.000	0.000
179	A	245	VAL	0	0.069	0.035	25.891	-0.152	-0.152	0.000	0.000	0.000	0.000
180	A	246	ARG	1	0.962	0.984	27.894	9.045	9.045	0.000	0.000	0.000	0.000
181	A	247	VAL	0	-0.068	-0.036	30.597	0.102	0.102	0.000	0.000	0.000	0.000
182	A	248	LEU	0	-0.002	-0.005	24.189	0.011	0.011	0.000	0.000	0.000	0.000
183	A	249	ASN	0	0.050	0.039	26.428	-0.243	-0.243	0.000	0.000	0.000	0.000
184	A	250	ARG	1	0.924	0.983	28.503	9.270	9.270	0.000	0.000	0.000	0.000
185	A	251	HIS	0	-0.117	-0.070	29.288	0.363	0.363	0.000	0.000	0.000	0.000
186	A	252	LEU	0	-0.069	-0.008	24.563	-0.146	-0.146	0.000	0.000	0.000	0.000
187	A	253	GLY	0	0.005	-0.025	27.721	0.339	0.339	0.000	0.000	0.000	0.000
188	A	254	GLN	0	-0.061	-0.046	26.603	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	255	ASN	0	-0.042	-0.022	20.750	0.486	0.486	0.000	0.000	0.000	0.000
190	A	256	PHE	0	0.030	0.027	22.321	-0.423	-0.423	0.000	0.000	0.000	0.000
191	A	257	ILE	0	0.021	-0.003	21.398	-0.517	-0.517	0.000	0.000	0.000	0.000
192	A	258	ASN	0	0.043	0.052	18.144	-0.197	-0.197	0.000	0.000	0.000	0.000
193	A	259	THR	0	0.022	0.017	17.570	0.956	0.956	0.000	0.000	0.000	0.000
194	A	260	VAL	0	-0.004	0.000	20.300	-0.308	-0.308	0.000	0.000	0.000	0.000
195	A	261	LEU	0	-0.006	-0.014	17.498	0.181	0.181	0.000	0.000	0.000	0.000
196	A	262	VAL	0	-0.032	-0.008	21.587	0.141	0.141	0.000	0.000	0.000	0.000
197	A	263	ASN	0	0.055	0.013	25.225	-0.405	-0.405	0.000	0.000	0.000	0.000
198	A	264	THR	0	-0.009	-0.012	26.614	0.433	0.433	0.000	0.000	0.000	0.000
199	A	265	GLU	-1	-0.938	-0.957	28.692	-9.589	-9.589	0.000	0.000	0.000	0.000
200	A	266	LYS	1	0.945	0.956	30.481	8.631	8.631	0.000	0.000	0.000	0.000
201	A	267	VAL	0	0.030	0.015	31.593	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	268	PRO	0	-0.029	-0.033	34.186	0.195	0.195	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.864	-0.929	37.688	-7.251	-7.251	0.000	0.000	0.000	0.000
204	A	270	ASP	-1	-0.800	-0.907	40.268	-7.451	-7.451	0.000	0.000	0.000	0.000
205	A	271	TYR	0	-0.113	-0.055	32.275	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	272	MET	0	-0.056	-0.054	35.771	-0.181	-0.181	0.000	0.000	0.000	0.000
207	A	273	ASP	-1	-0.924	-0.933	37.988	-7.293	-7.293	0.000	0.000	0.000	0.000
208	A	274	PHE	0	-0.097	-0.056	38.288	0.018	0.018	0.000	0.000	0.000	0.000
209	A	275	HIS	0	-0.077	-0.047	35.522	0.008	0.008	0.000	0.000	0.000	0.000
210	A	276	LYS	1	0.833	0.919	30.637	10.146	10.146	0.000	0.000	0.000	0.000
211	A	277	PHE	0	0.041	0.040	37.223	-0.099	-0.099	0.000	0.000	0.000	0.000
212	A	278	ASN	0	0.002	-0.039	38.508	0.058	0.058	0.000	0.000	0.000	0.000
213	A	279	GLU	-1	-0.803	-0.888	40.589	-7.626	-7.626	0.000	0.000	0.000	0.000
214	A	280	VAL	0	-0.043	-0.014	40.130	0.140	0.140	0.000	0.000	0.000	0.000
215	A	281	SER	0	-0.060	-0.002	36.387	-0.265	-0.265	0.000	0.000	0.000	0.000
216	A	282	LYS	1	0.924	0.948	36.285	8.150	8.150	0.000	0.000	0.000	0.000
217	A	283	GLN	0	0.057	0.024	31.609	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	284	VAL	0	-0.113	-0.037	29.863	0.242	0.242	0.000	0.000	0.000	0.000
219	A	285	SER	0	0.001	-0.001	32.734	0.090	0.090	0.000	0.000	0.000	0.000
220	A	286	HIS	0	-0.082	-0.079	29.074	-0.272	-0.272	0.000	0.000	0.000	0.000
221	A	287	ASP	-1	-0.892	-0.953	32.182	-8.568	-8.568	0.000	0.000	0.000	0.000
222	A	288	PHE	0	0.027	0.004	28.318	-0.210	-0.210	0.000	0.000	0.000	0.000
223	A	289	ARG	1	0.999	0.982	30.889	7.912	7.912	0.000	0.000	0.000	0.000
224	A	290	GLY	0	0.063	0.061	32.328	-0.137	-0.137	0.000	0.000	0.000	0.000
225	A	291	LEU	0	-0.021	0.001	26.876	-0.210	-0.210	0.000	0.000	0.000	0.000
226	A	292	ARG	1	0.887	0.942	25.802	10.332	10.332	0.000	0.000	0.000	0.000
227	A	293	GLU	-1	-0.995	-1.010	29.269	-8.681	-8.681	0.000	0.000	0.000	0.000
228	A	294	GLN	0	-0.028	-0.026	28.406	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	295	ASN	0	-0.062	-0.022	24.043	-0.186	-0.186	0.000	0.000	0.000	0.000
230	A	296	CYS	0	0.048	0.056	23.980	-0.594	-0.594	0.000	0.000	0.000	0.000
231	A	297	ARG	1	0.939	0.971	17.461	14.595	14.595	0.000	0.000	0.000	0.000
232	A	298	VAL	0	-0.017	-0.030	23.323	-0.164	-0.164	0.000	0.000	0.000	0.000
233	A	299	ILE	0	-0.008	0.013	18.034	0.257	0.257	0.000	0.000	0.000	0.000
234	A	300	SER	0	-0.011	-0.004	22.216	-0.145	-0.145	0.000	0.000	0.000	0.000
235	A	301	SER	0	0.062	0.032	22.526	0.188	0.188	0.000	0.000	0.000	0.000
236	A	302	ASN	0	-0.047	-0.025	24.409	0.074	0.074	0.000	0.000	0.000	0.000
237	A	303	PHE	0	-0.001	-0.010	20.052	-0.414	-0.414	0.000	0.000	0.000	0.000
238	A	304	LEU	0	0.041	0.047	23.958	-0.313	-0.313	0.000	0.000	0.000	0.000
239	A	305	LYS	1	1.007	1.010	23.038	12.890	12.890	0.000	0.000	0.000	0.000
240	A	306	LEU	0	0.007	-0.005	26.526	0.139	0.139	0.000	0.000	0.000	0.000
241	A	307	ARG	1	0.899	0.944	28.694	9.321	9.321	0.000	0.000	0.000	0.000
242	A	308	ASP	-1	-0.817	-0.882	27.600	-10.854	-10.854	0.000	0.000	0.000	0.000
243	A	309	ASN	0	0.046	0.025	31.161	0.073	0.073	0.000	0.000	0.000	0.000
244	A	310	GLY	0	-0.031	-0.014	27.930	0.073	0.073	0.000	0.000	0.000	0.000
245	A	311	ALA	0	-0.047	-0.021	28.164	0.073	0.073	0.000	0.000	0.000	0.000
246	A	312	PHE	0	0.017	-0.001	22.920	0.151	0.151	0.000	0.000	0.000	0.000
247	A	313	HIS	0	-0.004	-0.037	21.231	0.032	0.032	0.000	0.000	0.000	0.000
248	A	314	ASP	-1	-0.869	-0.916	19.760	-15.189	-15.189	0.000	0.000	0.000	0.000
249	A	315	GLY	0	0.015	-0.015	17.703	-0.067	-0.067	0.000	0.000	0.000	0.000
250	A	316	ASP	-1	-0.844	-0.928	15.316	-19.879	-19.879	0.000	0.000	0.000	0.000
251	A	317	GLN	0	-0.051	-0.040	16.632	-0.738	-0.738	0.000	0.000	0.000	0.000
252	A	318	VAL	0	-0.063	-0.033	16.905	0.052	0.052	0.000	0.000	0.000	0.000
253	A	319	VAL	0	-0.018	-0.009	11.599	-0.330	-0.330	0.000	0.000	0.000	0.000
254	A	320	ALA	0	0.027	0.030	12.532	-1.420	-1.420	0.000	0.000	0.000	0.000
255	A	321	GLU	-1	-0.927	-0.964	13.448	-15.535	-15.535	0.000	0.000	0.000	0.000
256	A	322	LEU	0	-0.033	0.001	11.992	-0.043	-0.043	0.000	0.000	0.000	0.000
257	A	323	MET	0	-0.005	-0.009	7.904	-2.437	-2.437	0.000	0.000	0.000	0.000
258	A	324	ASN	0	-0.029	-0.016	9.447	-0.133	-0.133	0.000	0.000	0.000	0.000
259	A	325	LEU	0	-0.067	-0.051	12.017	0.686	0.686	0.000	0.000	0.000	0.000
260	A	326	VAL	0	0.002	0.008	6.752	0.501	0.501	0.000	0.000	0.000	0.000
261	A	327	GLY	0	0.029	0.026	7.705	-1.160	-1.160	0.000	0.000	0.000	0.000
262	A	328	HIS	0	-0.114	-0.075	8.742	1.248	1.248	0.000	0.000	0.000	0.000
263	A	329	SER	0	-0.020	0.009	9.696	0.510	0.510	0.000	0.000	0.000	0.000
264	A	330	ASP	-1	-0.885	-0.964	10.296	-16.058	-16.058	0.000	0.000	0.000	0.000
265	A	331	VAL	0	-0.052	-0.013	9.458	-0.306	-0.306	0.000	0.000	0.000	0.000
266	A	332	PHE	0	-0.045	0.004	2.289	-1.652	-3.507	5.496	-1.070	-2.570	0.004
267	A	333	ARG	1	0.876	0.952	6.130	17.579	17.579	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ARG)