FMO DATABASE

FMODB ID: G5JJ1

Calculation Name: 1INL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1INL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZC2

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	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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4292106.745185
FMO2-HF: Nuclear repulsion	4175753.556203
FMO2-HF: Total energy	-116353.188981
FMO2-MP2: Total energy	-116691.651517

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
-151.868	-146.786	24.599	-12.908	-16.772	-0.125

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.947

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	4	LEU	0	0.071	0.013	3.388	-6.332	-2.755	0.017	-1.949	-1.645	0.007
4	A	5	LYS	1	1.030	1.023	6.105	30.799	30.799	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.896	-0.943	1.937	-128.152	-127.873	22.387	-10.401	-12.265	-0.129
6	A	7	LEU	0	-0.041	-0.031	2.343	-5.996	-4.881	2.197	-0.556	-2.756	-0.003
7	A	8	GLU	-1	-0.926	-0.947	5.164	-22.527	-22.476	-0.001	-0.003	-0.047	0.000
8	A	9	ARG	1	0.838	0.917	4.691	37.487	37.547	-0.001	0.001	-0.059	0.000
9	A	10	GLU	-1	-0.883	-0.945	11.194	-20.775	-20.775	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.037	-0.010	14.855	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.008	0.002	16.519	1.685	1.685	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.061	0.040	19.510	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.914	0.953	20.222	13.937	13.937	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.011	-0.021	24.250	0.441	0.441	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.025	0.011	20.981	0.725	0.725	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.008	0.020	22.012	0.137	0.137	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.017	-0.034	26.523	0.018	0.018	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.032	0.019	29.969	-0.129	-0.129	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.022	-0.032	32.070	0.088	0.088	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.797	-0.880	35.788	-7.995	-7.995	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.042	-0.024	38.414	0.154	0.154	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.055	0.025	41.646	0.047	0.047	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.035	-0.023	44.974	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.045	-0.022	48.091	0.089	0.089	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.085	-0.049	45.209	-0.058	-0.058	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.015	-0.010	46.300	-0.070	-0.070	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.041	-0.017	45.170	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.052	0.023	41.810	0.017	0.017	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.029	0.012	37.591	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.019	-0.002	34.268	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.001	0.010	31.716	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.913	0.972	26.710	10.793	10.793	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.003	0.013	25.796	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.084	-0.063	20.250	-0.320	-0.320	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.922	0.952	16.159	15.878	15.878	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.035	0.020	21.801	0.488	0.488	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.069	-0.034	21.860	-0.646	-0.646	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.012	-0.020	23.001	-0.252	-0.252	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.006	0.002	25.491	0.133	0.133	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.053	-0.020	27.657	-0.266	-0.266	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.020	-0.005	30.279	0.001	0.001	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.012	-0.024	33.687	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.947	-0.982	36.489	-7.780	-7.780	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.103	-0.049	39.542	0.209	0.209	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.002	-0.006	37.544	0.197	0.197	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.791	0.878	29.362	9.542	9.542	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.012	0.003	30.980	0.068	0.068	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.789	-0.875	29.567	-10.384	-10.384	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.018	0.015	27.197	0.168	0.168	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.020	-0.019	25.575	-0.620	-0.620	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.856	-0.910	22.252	-13.868	-13.868	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.006	-0.010	25.774	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.066	-0.055	25.625	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.901	-0.933	27.502	-10.026	-10.026	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.055	-0.051	30.971	0.146	0.146	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.041	0.041	28.007	0.132	0.132	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.020	-0.023	26.263	-0.095	-0.095	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.009	-0.006	28.680	0.425	0.425	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.021	-0.019	30.272	-0.348	-0.348	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.025	0.008	32.673	0.258	0.258	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.003	-0.002	34.193	-0.243	-0.243	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.832	-0.926	36.548	-7.822	-7.822	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.074	-0.036	35.803	0.127	0.127	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.027	0.024	36.816	0.088	0.088	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.038	-0.036	35.652	-0.308	-0.308	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.004	0.023	36.538	0.220	0.220	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.006	0.003	34.723	0.099	0.099	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.011	-0.014	33.368	-0.332	-0.332	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.887	-0.947	28.885	-10.816	-10.816	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.925	0.970	32.963	9.275	9.275	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.775	-0.847	34.800	-8.200	-8.200	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.699	-0.811	36.052	-8.233	-8.233	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.027	-0.017	38.697	0.189	0.189	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.042	-0.012	40.808	0.245	0.245	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.036	0.009	42.369	0.232	0.232	0.000	0.000	0.000	0.000
76	A	77	HIS	1	0.856	0.919	38.915	8.060	8.060	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.789	-0.886	43.458	-7.148	-7.148	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.017	0.004	46.016	0.183	0.183	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.010	0.030	46.350	0.177	0.177	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.016	0.006	47.040	0.133	0.133	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.784	0.868	45.791	6.931	6.931	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.034	0.043	50.752	0.111	0.111	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.022	-0.012	52.278	0.125	0.125	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.022	0.000	50.398	0.111	0.111	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.007	-0.011	50.773	0.069	0.069	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.061	-0.002	55.536	0.107	0.107	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.051	0.050	57.361	0.065	0.065	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.003	-0.014	58.774	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.057	-0.043	58.208	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.006	0.027	54.417	0.030	0.030	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.972	1.005	54.670	5.358	5.358	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.880	0.949	53.472	5.632	5.632	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.020	0.002	50.136	0.093	0.093	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.014	0.007	49.692	-0.094	-0.094	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.005	0.002	45.334	0.060	0.060	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.021	-0.016	47.322	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.025	0.016	44.440	0.047	0.047	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.070	0.032	41.780	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.014	0.002	39.109	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.844	-0.942	36.024	-8.399	-8.399	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.038	0.008	36.387	-0.217	-0.217	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.024	0.007	39.010	0.085	0.085	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.017	-0.045	39.925	0.096	0.096	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.010	0.012	40.731	0.143	0.143	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.751	0.857	37.082	8.431	8.431	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.773	-0.878	41.632	-7.478	-7.478	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.039	0.009	44.504	0.147	0.147	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.011	-0.003	42.299	0.143	0.143	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.762	0.884	41.621	7.586	7.586	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.034	0.018	46.028	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.842	-0.933	48.723	-6.596	-6.596	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.072	-0.036	50.692	0.009	0.009	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.035	-0.006	49.084	0.077	0.077	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.937	-0.976	50.796	-5.889	-5.889	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.843	0.918	47.808	6.607	6.607	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.002	0.007	46.712	0.112	0.112	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.001	-0.003	46.750	-0.107	-0.107	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.013	0.006	40.841	0.068	0.068	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.034	-0.019	44.597	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.816	-0.907	40.015	-7.589	-7.589	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.002	-0.004	43.208	0.024	0.024	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.765	-0.863	38.290	-8.222	-8.222	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.030	0.005	38.539	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.009	-0.003	31.695	-0.224	-0.224	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.013	0.020	33.764	-0.333	-0.333	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.005	0.014	34.697	-0.208	-0.208	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.909	-0.967	31.947	-9.526	-9.526	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.037	-0.014	29.975	-0.412	-0.412	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.049	0.022	30.085	-0.390	-0.390	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.931	0.986	31.633	8.875	8.875	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.888	0.958	23.355	12.261	12.261	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.065	-0.067	23.151	-0.815	-0.815	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.000	0.028	27.545	-0.190	-0.190	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.948	0.971	25.665	12.187	12.187	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.066	-0.023	30.967	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.019	-0.032	32.984	0.196	0.196	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.001	-0.004	32.490	0.233	0.233	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.021	-0.005	34.522	0.131	0.131	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.019	0.004	35.627	0.073	0.073	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.059	-0.041	35.481	0.196	0.196	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.933	-0.954	34.686	-9.153	-9.153	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.829	-0.896	38.170	-7.294	-7.294	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.012	-0.003	41.653	0.088	0.088	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.736	0.855	44.256	7.104	7.104	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.035	-0.010	42.487	0.167	0.167	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.962	-0.975	44.131	-6.656	-6.656	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.005	-0.002	38.979	0.063	0.063	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.026	-0.011	43.132	0.023	0.023	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.003	0.001	40.113	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.013	-0.024	43.952	0.140	0.140	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.043	0.030	46.847	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.090	0.023	48.702	0.107	0.107	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.015	-0.013	50.328	0.105	0.105	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.919	-0.969	52.602	-5.763	-5.763	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.026	-0.018	50.790	0.112	0.112	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.039	0.010	53.080	0.078	0.078	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.935	0.970	55.218	5.382	5.382	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.861	0.945	53.472	6.013	6.013	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.020	0.002	53.573	0.036	0.036	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.924	0.951	59.021	5.169	5.169	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.022	0.001	62.242	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.913	-0.962	57.246	-5.466	-5.466	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.023	-0.019	53.069	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.816	-0.904	56.593	-5.454	-5.454	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.013	-0.007	53.206	0.049	0.049	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.022	-0.004	53.181	-0.076	-0.076	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.016	-0.006	48.643	0.048	0.048	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.033	-0.030	49.803	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.804	-0.872	43.635	-7.293	-7.293	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.047	0.021	45.003	-0.082	-0.082	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.005	0.003	48.387	0.058	0.058	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.074	0.031	50.655	0.047	0.047	0.000	0.000	0.000	0.000
173	A	184	THR	0	-0.025	0.002	55.288	0.097	0.097	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.892	-0.959	58.694	-4.917	-4.917	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.943	-0.970	60.857	-5.196	-5.196	0.000	0.000	0.000	0.000
176	A	187	PHE	0	-0.002	0.005	53.061	0.009	0.009	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.073	0.019	54.846	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	189	GLN	0	0.006	0.012	59.418	0.032	0.032	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.017	-0.009	58.652	0.034	0.034	0.000	0.000	0.000	0.000
180	A	191	CYS	0	-0.040	-0.011	56.196	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.015	0.007	58.518	0.004	0.004	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.885	-0.963	61.871	-4.930	-4.930	0.000	0.000	0.000	0.000
183	A	194	ALA	0	-0.018	0.009	57.987	0.033	0.033	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.038	0.002	57.458	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.881	0.944	59.931	5.410	5.410	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.962	-0.987	62.975	-4.826	-4.826	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.870	-0.918	64.029	-5.074	-5.074	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.060	-0.021	60.528	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.059	-0.039	56.685	0.065	0.065	0.000	0.000	0.000	0.000
190	A	201	PHE	0	-0.001	-0.022	55.644	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	202	SER	0	-0.015	-0.010	51.610	0.049	0.049	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.020	0.019	51.591	-0.062	-0.062	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.826	-0.908	46.038	-6.815	-6.815	0.000	0.000	0.000	0.000
194	A	205	THR	0	-0.101	-0.079	50.201	0.069	0.069	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.854	-0.936	48.407	-6.381	-6.381	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.697	-0.826	48.736	-6.369	-6.369	0.000	0.000	0.000	0.000
197	A	208	PRO	0	-0.079	-0.029	50.749	0.083	0.083	0.000	0.000	0.000	0.000
198	A	209	PHE	0	-0.120	-0.083	50.360	0.130	0.130	0.000	0.000	0.000	0.000
199	A	210	TYR	0	-0.011	-0.014	47.437	0.058	0.058	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.787	-0.848	48.715	-6.419	-6.419	0.000	0.000	0.000	0.000
201	A	212	ILE	0	-0.018	-0.009	52.018	0.091	0.091	0.000	0.000	0.000	0.000
202	A	213	GLY	0	-0.033	-0.026	55.519	0.095	0.095	0.000	0.000	0.000	0.000
203	A	214	TRP	0	0.073	0.032	51.725	0.176	0.176	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.028	0.030	54.348	0.121	0.121	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.857	0.931	55.633	5.239	5.239	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.052	-0.026	57.164	0.111	0.111	0.000	0.000	0.000	0.000
207	A	218	ALA	0	0.067	0.035	55.441	0.081	0.081	0.000	0.000	0.000	0.000
208	A	219	TYR	0	0.080	0.037	57.563	0.111	0.111	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.784	0.900	59.929	5.065	5.065	0.000	0.000	0.000	0.000
210	A	221	ARG	1	0.907	0.934	58.074	5.451	5.451	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.041	0.033	56.489	0.046	0.046	0.000	0.000	0.000	0.000
212	A	223	SER	0	-0.059	-0.049	61.082	0.082	0.082	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.864	0.939	64.256	4.874	4.874	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.018	0.021	62.878	0.053	0.053	0.000	0.000	0.000	0.000
215	A	226	PHE	0	-0.025	-0.011	59.880	0.037	0.037	0.000	0.000	0.000	0.000
216	A	227	PRO	0	-0.018	-0.007	64.791	0.018	0.018	0.000	0.000	0.000	0.000
217	A	228	ILE	0	-0.037	0.007	63.269	0.042	0.042	0.000	0.000	0.000	0.000
218	A	229	THR	0	0.033	0.007	60.831	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	230	ARG	1	0.853	0.923	60.790	5.184	5.184	0.000	0.000	0.000	0.000
220	A	231	VAL	0	0.017	0.016	56.389	-0.062	-0.062	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.031	-0.035	51.815	0.108	0.108	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.024	-0.038	53.021	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	234	GLY	0	-0.010	-0.007	49.691	0.026	0.026	0.000	0.000	0.000	0.000
224	A	235	PHE	0	-0.035	-0.008	46.487	0.014	0.014	0.000	0.000	0.000	0.000
225	A	236	MET	0	-0.023	-0.001	40.506	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	237	THR	0	-0.064	-0.080	40.042	0.049	0.049	0.000	0.000	0.000	0.000
227	A	238	THR	0	-0.042	-0.038	36.826	-0.087	-0.087	0.000	0.000	0.000	0.000
228	A	239	TYR	0	-0.008	-0.004	39.974	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	240	PRO	0	0.063	0.024	42.634	0.057	0.057	0.000	0.000	0.000	0.000
230	A	241	SER	0	-0.034	-0.025	44.889	0.196	0.196	0.000	0.000	0.000	0.000
231	A	242	GLY	0	-0.006	0.015	45.386	0.065	0.065	0.000	0.000	0.000	0.000
232	A	243	MET	0	-0.085	-0.039	46.281	0.084	0.084	0.000	0.000	0.000	0.000
233	A	244	TRP	0	0.066	0.020	46.263	0.060	0.060	0.000	0.000	0.000	0.000
234	A	245	SER	0	-0.057	-0.044	49.357	0.140	0.140	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.035	0.026	47.353	-0.149	-0.149	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.035	-0.022	52.933	0.175	0.175	0.000	0.000	0.000	0.000
237	A	248	PHE	0	0.022	0.007	55.833	-0.064	-0.064	0.000	0.000	0.000	0.000
238	A	249	ALA	0	0.007	-0.012	57.589	0.098	0.098	0.000	0.000	0.000	0.000
239	A	250	SER	0	-0.016	-0.024	59.826	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	251	LYS	1	0.867	0.919	62.487	5.115	5.115	0.000	0.000	0.000	0.000
241	A	252	GLY	0	-0.021	-0.010	65.509	0.091	0.091	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.006	0.030	62.009	0.036	0.036	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.824	-0.914	63.843	-4.991	-4.991	0.000	0.000	0.000	0.000
244	A	255	PRO	0	-0.009	-0.017	60.191	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	256	ILE	0	-0.041	-0.020	61.004	-0.064	-0.064	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.902	0.926	63.460	4.642	4.642	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.836	-0.893	64.435	-4.822	-4.822	0.000	0.000	0.000	0.000
248	A	259	PHE	0	-0.039	-0.010	56.515	-0.077	-0.077	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.844	-0.925	60.604	-5.223	-5.223	0.000	0.000	0.000	0.000
250	A	261	PRO	0	0.002	-0.012	58.187	-0.111	-0.111	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.927	-0.977	57.190	-5.355	-5.355	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.860	0.936	56.223	5.466	5.466	0.000	0.000	0.000	0.000
253	A	264	VAL	0	-0.002	0.005	52.103	-0.117	-0.117	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.887	0.946	52.420	5.569	5.569	0.000	0.000	0.000	0.000
255	A	266	LYS	1	0.863	0.935	52.988	5.388	5.388	0.000	0.000	0.000	0.000
256	A	267	PHE	0	0.009	0.024	47.208	-0.042	-0.042	0.000	0.000	0.000	0.000
257	A	268	ASN	0	-0.034	-0.022	48.189	-0.111	-0.111	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.850	0.936	43.842	6.901	6.901	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.938	-0.967	39.298	-8.055	-8.055	0.000	0.000	0.000	0.000
260	A	271	LEU	0	-0.034	-0.008	43.520	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.915	0.950	36.841	8.498	8.498	0.000	0.000	0.000	0.000
262	A	273	TYR	0	-0.036	-0.022	43.204	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	274	TYR	0	-0.039	-0.053	45.970	0.134	0.134	0.000	0.000	0.000	0.000
264	A	275	ASN	0	0.074	0.039	48.993	0.046	0.046	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.810	-0.934	51.718	-5.866	-5.866	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.969	-0.978	54.253	-5.772	-5.772	0.000	0.000	0.000	0.000
267	A	278	VAL	0	-0.007	-0.013	50.740	0.080	0.080	0.000	0.000	0.000	0.000
268	A	279	HIS	0	0.008	0.035	53.977	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	280	VAL	0	0.015	0.000	55.633	0.060	0.060	0.000	0.000	0.000	0.000
270	A	281	ALA	0	-0.025	-0.011	55.911	0.067	0.067	0.000	0.000	0.000	0.000
271	A	282	SER	0	-0.024	-0.002	54.080	0.032	0.032	0.000	0.000	0.000	0.000
272	A	283	PHE	0	0.006	0.003	55.852	0.025	0.025	0.000	0.000	0.000	0.000
273	A	284	ALA	0	-0.070	-0.015	58.972	0.124	0.124	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.014	-0.010	58.429	-0.069	-0.069	0.000	0.000	0.000	0.000
275	A	286	PRO	0	0.035	0.016	57.215	0.116	0.116	0.000	0.000	0.000	0.000
276	A	287	ASN	0	0.039	-0.005	60.537	0.018	0.018	0.000	0.000	0.000	0.000
277	A	288	PHE	0	0.006	-0.006	55.626	0.104	0.104	0.000	0.000	0.000	0.000
278	A	289	VAL	0	0.086	0.058	57.328	0.027	0.027	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.949	0.977	60.307	4.943	4.943	0.000	0.000	0.000	0.000
280	A	291	LYS	1	0.933	0.971	63.737	4.893	4.893	0.000	0.000	0.000	0.000
281	A	292	GLU	-1	-0.905	-0.949	59.828	-5.166	-5.166	0.000	0.000	0.000	0.000
282	A	293	LEU	0	-0.016	-0.005	59.899	0.035	0.035	0.000	0.000	0.000	0.000
283	A	294	GLY	0	-0.062	-0.019	63.650	0.055	0.055	0.000	0.000	0.000	0.000
284	A	295	LEU	0	-0.023	-0.010	64.055	0.060	0.060	0.000	0.000	0.000	0.000
285	A	296	MET	0	-0.011	-0.007	66.974	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)