FMO DATABASE

FMODB ID: 89RRY

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	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	285
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4293856.014565
FMO2-HF: Nuclear repulsion	4177501.85276
FMO2-HF: Total energy	-116354.161805
FMO2-MP2: Total energy	-116692.719024

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.
-146.433	-141.939	23.21	-11.599	-16.101	-0.113

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 : 0.893 / 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	0.052	0.013	3.514	-5.809	-2.589	-0.001	-1.718	-1.501	0.007
4	A	5	LYS	1	1.052	1.029	6.214	30.193	30.193	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.889	-0.942	1.939	-121.929	-122.098	21.466	-9.375	-11.921	-0.117
6	A	7	LEU	0	-0.038	-0.021	2.481	-6.247	-4.916	1.747	-0.504	-2.573	-0.003
7	A	8	GLU	-1	-0.909	-0.939	5.200	-23.195	-23.157	-0.001	-0.002	-0.034	0.000
8	A	9	ARG	1	0.805	0.889	4.353	38.484	38.558	-0.001	0.000	-0.072	0.000
9	A	10	GLU	-1	-0.887	-0.944	11.079	-21.151	-21.151	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.035	-0.006	14.747	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.010	0.001	16.217	1.512	1.512	0.000	0.000	0.000	0.000
12	A	13	PRO	0	0.067	0.039	19.548	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.907	0.949	20.103	14.035	14.035	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.023	-0.026	24.385	0.356	0.356	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.027	0.014	21.026	0.732	0.732	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.006	0.027	22.208	0.146	0.146	0.000	0.000	0.000	0.000
17	A	18	TRP	0	-0.018	-0.039	26.685	0.015	0.015	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.033	0.013	30.078	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.020	-0.031	32.150	0.082	0.082	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.760	-0.833	35.865	-8.064	-8.064	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.036	-0.026	38.501	0.156	0.156	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.049	0.024	41.821	0.051	0.051	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.049	-0.002	45.063	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.027	-0.014	48.183	0.088	0.088	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.081	-0.047	45.505	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.068	-0.041	46.453	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.018	-0.003	45.288	0.003	0.003	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.050	0.024	41.887	0.015	0.015	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.033	0.011	37.486	0.021	0.021	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.019	-0.006	34.482	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.003	0.010	31.888	-0.135	-0.135	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.912	0.971	26.744	10.835	10.835	0.000	0.000	0.000	0.000
33	A	34	MET	0	0.000	0.014	25.914	0.022	0.022	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.098	-0.075	20.440	-0.288	-0.288	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.848	0.890	16.862	15.244	15.244	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.027	0.019	21.907	0.480	0.480	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.061	-0.033	21.974	-0.639	-0.639	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.030	-0.027	23.130	-0.244	-0.244	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.012	-0.004	25.618	0.136	0.136	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.056	-0.019	27.784	-0.267	-0.267	0.000	0.000	0.000	0.000
41	A	42	GLN	0	-0.035	-0.008	30.408	0.024	0.024	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.002	-0.026	33.815	-0.071	-0.071	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.962	-0.993	36.623	-7.837	-7.837	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.090	-0.044	39.679	0.207	0.207	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.000	-0.011	37.637	0.176	0.176	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.789	0.856	29.236	9.565	9.565	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.014	-0.003	31.060	0.071	0.071	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.783	-0.844	29.681	-10.397	-10.397	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.016	0.011	27.350	0.164	0.164	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.017	-0.014	25.680	-0.634	-0.634	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.765	-0.835	21.957	-14.186	-14.186	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.015	-0.010	25.871	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.047	-0.042	25.789	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.912	-0.937	27.421	-10.052	-10.052	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.008	-0.022	30.860	0.157	0.157	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.035	0.044	28.100	0.130	0.130	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.028	-0.036	26.303	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.008	-0.005	28.788	0.420	0.420	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.016	-0.015	30.384	-0.337	-0.337	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.022	0.007	32.790	0.256	0.256	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.001	-0.001	34.312	-0.241	-0.241	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.825	-0.921	36.654	-7.852	-7.852	0.000	0.000	0.000	0.000
63	A	64	GLY	0	-0.064	-0.030	35.904	0.131	0.131	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.003	0.013	36.919	0.093	0.093	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.042	-0.060	35.890	-0.311	-0.311	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.005	0.024	36.650	0.218	0.218	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.024	-0.014	35.270	0.093	0.093	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.009	-0.013	33.475	-0.346	-0.346	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.870	-0.931	28.935	-10.847	-10.847	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.851	0.923	32.814	9.620	9.620	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.751	-0.834	34.706	-8.143	-8.143	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.704	-0.797	36.236	-8.198	-8.198	0.000	0.000	0.000	0.000
73	A	74	PHE	0	-0.030	-0.018	38.524	0.189	0.189	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.030	-0.009	40.841	0.247	0.247	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.022	0.001	42.317	0.238	0.238	0.000	0.000	0.000	0.000
76	A	77	HIS	1	0.838	0.907	38.908	8.070	8.070	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.786	-0.886	43.273	-7.144	-7.144	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.024	0.003	46.094	0.185	0.185	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.007	0.030	46.452	0.177	0.177	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.017	0.012	47.138	0.134	0.134	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.787	0.868	45.612	6.935	6.935	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.028	0.039	50.744	0.113	0.113	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.021	-0.012	52.377	0.125	0.125	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.018	0.002	50.503	0.112	0.112	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.001	-0.006	50.706	0.069	0.069	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.068	-0.003	55.412	0.111	0.111	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.033	0.042	57.369	0.037	0.037	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.004	-0.014	58.643	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.062	-0.042	57.977	-0.099	-0.099	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.010	0.030	54.313	0.027	0.027	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.828	0.903	54.553	5.496	5.496	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.817	0.903	53.609	5.587	5.587	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.011	-0.004	50.311	0.090	0.090	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.018	0.001	49.821	-0.093	-0.093	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.001	0.005	45.531	0.062	0.062	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.026	-0.015	47.463	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.030	0.022	44.576	0.048	0.048	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.070	0.033	41.919	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.016	-0.001	39.240	-0.095	-0.095	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.823	-0.940	36.165	-8.438	-8.438	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.038	0.012	36.522	-0.215	-0.215	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.029	0.007	39.093	0.089	0.089	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.027	-0.060	40.054	0.095	0.095	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.005	0.005	40.962	0.140	0.140	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.754	0.854	36.959	8.432	8.432	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.765	-0.866	41.695	-7.476	-7.476	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.039	0.006	44.468	0.149	0.149	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.017	-0.004	42.424	0.146	0.146	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.783	0.896	41.548	7.584	7.584	0.000	0.000	0.000	0.000
110	A	111	HIS	0	0.006	0.009	45.905	0.013	0.013	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.798	-0.896	48.404	-6.644	-6.644	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.053	-0.020	50.572	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.039	-0.008	49.150	0.078	0.078	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.833	-0.904	50.653	-5.827	-5.827	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.801	0.886	47.664	6.603	6.603	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.002	0.007	46.886	0.112	0.112	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.012	-0.012	46.895	-0.114	-0.114	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.001	0.012	41.030	0.067	0.067	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.036	-0.021	44.744	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.818	-0.909	40.234	-7.517	-7.517	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.005	0.000	43.552	0.024	0.024	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.761	-0.844	38.287	-8.246	-8.246	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.034	0.006	38.686	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.016	-0.007	31.790	-0.230	-0.230	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.012	0.018	33.906	-0.329	-0.329	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.004	0.015	34.838	-0.204	-0.204	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.802	-0.882	32.181	-9.462	-9.462	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.035	-0.010	30.117	-0.410	-0.410	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.044	0.020	30.226	-0.390	-0.390	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.839	0.912	31.786	8.884	8.884	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.862	0.943	23.582	12.176	12.176	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.037	-0.048	23.245	-0.596	-0.596	0.000	0.000	0.000	0.000
133	A	134	LEU	0	0.007	0.030	27.683	-0.193	-0.193	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.946	0.968	25.853	12.101	12.101	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.062	-0.031	31.101	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.025	-0.030	33.047	0.187	0.187	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.004	-0.011	32.632	0.229	0.229	0.000	0.000	0.000	0.000
138	A	139	CYS	0	-0.036	-0.014	34.316	0.142	0.142	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.017	0.007	35.636	0.071	0.071	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.064	-0.046	35.467	0.199	0.199	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.933	-0.956	34.575	-9.138	-9.138	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.810	-0.878	38.215	-7.251	-7.251	0.000	0.000	0.000	0.000
143	A	144	PRO	0	-0.001	-0.013	41.530	0.082	0.082	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.736	0.853	44.157	7.086	7.086	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.034	-0.008	42.633	0.162	0.162	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.903	-0.939	44.280	-6.625	-6.625	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.011	0.005	39.209	0.074	0.074	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.038	-0.019	43.282	0.034	0.034	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.003	0.004	40.257	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.015	-0.022	44.100	0.140	0.140	0.000	0.000	0.000	0.000
151	A	152	ASN	0	0.022	-0.001	46.991	-0.142	-0.142	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.080	0.026	48.870	0.115	0.115	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.027	-0.020	50.469	0.107	0.107	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.872	-0.936	52.774	-5.831	-5.831	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.019	-0.017	50.779	0.119	0.119	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.043	0.009	53.226	0.077	0.077	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.836	0.908	55.361	5.404	5.404	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.852	0.948	53.396	6.037	6.037	0.000	0.000	0.000	0.000
159	A	160	PHE	0	-0.027	-0.004	53.715	0.037	0.037	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.861	0.909	59.168	5.153	5.153	0.000	0.000	0.000	0.000
161	A	162	ASN	0	-0.022	-0.004	62.389	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.830	-0.918	57.102	-5.547	-5.547	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.009	-0.007	53.212	-0.055	-0.055	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.787	-0.882	56.752	-5.480	-5.480	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.015	-0.007	53.459	0.047	0.047	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.033	-0.006	53.316	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.011	-0.004	48.822	0.049	0.049	0.000	0.000	0.000	0.000
168	A	169	ILE	0	-0.033	-0.030	49.938	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.787	-0.849	43.825	-7.292	-7.292	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.036	0.017	45.133	-0.092	-0.092	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.006	0.000	48.594	0.062	0.062	0.000	0.000	0.000	0.000
172	A	183	PHE	0	0.065	0.019	51.050	0.044	0.044	0.000	0.000	0.000	0.000
173	A	184	THR	0	-0.021	0.001	55.414	0.093	0.093	0.000	0.000	0.000	0.000
174	A	185	GLU	-1	-0.857	-0.949	58.822	-4.953	-4.953	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.846	-0.909	60.922	-5.159	-5.159	0.000	0.000	0.000	0.000
176	A	187	PHE	0	0.000	0.013	52.964	0.012	0.012	0.000	0.000	0.000	0.000
177	A	188	TYR	0	0.088	0.033	54.809	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	189	GLN	0	0.006	0.002	59.551	0.031	0.031	0.000	0.000	0.000	0.000
179	A	190	ALA	0	-0.020	-0.010	58.847	0.033	0.033	0.000	0.000	0.000	0.000
180	A	191	CYS	0	-0.039	-0.014	56.453	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.028	0.011	58.656	0.003	0.003	0.000	0.000	0.000	0.000
182	A	193	ASP	-1	-0.830	-0.909	62.008	-4.933	-4.933	0.000	0.000	0.000	0.000
183	A	194	ALA	0	-0.012	0.010	58.117	0.035	0.035	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.035	0.006	57.571	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.845	0.937	59.906	5.449	5.449	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.975	-0.994	63.116	-4.790	-4.790	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.855	-0.921	63.609	-5.114	-5.114	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.028	-0.007	60.663	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.061	-0.044	56.890	0.067	0.067	0.000	0.000	0.000	0.000
190	A	201	PHE	0	0.002	-0.018	55.714	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	202	SER	0	-0.017	-0.011	51.747	0.048	0.048	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.019	0.019	51.723	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	204	GLU	-1	-0.822	-0.898	46.249	-6.791	-6.791	0.000	0.000	0.000	0.000
194	A	205	THR	0	-0.094	-0.073	50.320	0.072	0.072	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.863	-0.937	47.947	-6.427	-6.427	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.706	-0.833	48.789	-6.366	-6.366	0.000	0.000	0.000	0.000
197	A	208	PRO	0	-0.084	-0.034	50.849	0.082	0.082	0.000	0.000	0.000	0.000
198	A	209	PHE	0	-0.099	-0.082	50.876	0.131	0.131	0.000	0.000	0.000	0.000
199	A	210	TYR	0	-0.020	-0.015	47.645	0.092	0.092	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.777	-0.856	48.979	-6.372	-6.372	0.000	0.000	0.000	0.000
201	A	212	ILE	0	-0.038	-0.015	52.118	0.100	0.100	0.000	0.000	0.000	0.000
202	A	213	GLY	0	-0.031	-0.021	55.614	0.094	0.094	0.000	0.000	0.000	0.000
203	A	214	TRP	0	0.069	0.031	51.699	0.163	0.163	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.026	0.027	54.415	0.120	0.120	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.812	0.891	55.742	5.246	5.246	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.053	-0.024	57.264	0.104	0.104	0.000	0.000	0.000	0.000
207	A	218	ALA	0	0.061	0.032	55.558	0.078	0.078	0.000	0.000	0.000	0.000
208	A	219	TYR	0	0.073	0.033	57.682	0.104	0.104	0.000	0.000	0.000	0.000
209	A	220	ARG	1	0.778	0.890	60.046	5.038	5.038	0.000	0.000	0.000	0.000
210	A	221	ARG	1	0.918	0.952	58.076	5.437	5.437	0.000	0.000	0.000	0.000
211	A	222	ILE	0	0.023	0.021	56.565	0.046	0.046	0.000	0.000	0.000	0.000
212	A	223	SER	0	-0.056	-0.057	61.207	0.080	0.080	0.000	0.000	0.000	0.000
213	A	224	LYS	1	0.878	0.952	64.378	4.841	4.841	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.045	0.004	62.820	0.056	0.056	0.000	0.000	0.000	0.000
215	A	226	PHE	0	-0.010	-0.008	59.993	0.040	0.040	0.000	0.000	0.000	0.000
216	A	227	PRO	0	-0.014	-0.004	64.920	0.016	0.016	0.000	0.000	0.000	0.000
217	A	228	ILE	0	-0.053	-0.001	63.599	0.042	0.042	0.000	0.000	0.000	0.000
218	A	229	THR	0	0.035	0.010	60.906	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	230	ARG	1	0.839	0.923	60.909	5.177	5.177	0.000	0.000	0.000	0.000
220	A	231	VAL	0	0.020	0.015	56.522	-0.063	-0.063	0.000	0.000	0.000	0.000
221	A	232	TYR	0	-0.029	-0.037	51.911	0.107	0.107	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.021	-0.039	53.136	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	234	GLY	0	-0.003	-0.007	49.794	0.026	0.026	0.000	0.000	0.000	0.000
224	A	235	PHE	0	-0.044	-0.013	46.516	0.016	0.016	0.000	0.000	0.000	0.000
225	A	236	MET	0	-0.019	0.008	39.845	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	237	THR	0	-0.064	-0.083	40.382	0.053	0.053	0.000	0.000	0.000	0.000
227	A	238	THR	0	-0.052	-0.041	36.934	-0.100	-0.100	0.000	0.000	0.000	0.000
228	A	239	TYR	0	0.009	0.000	39.974	-0.039	-0.039	0.000	0.000	0.000	0.000
229	A	240	PRO	0	0.060	0.021	42.731	0.057	0.057	0.000	0.000	0.000	0.000
230	A	241	SER	0	-0.050	-0.026	44.981	0.193	0.193	0.000	0.000	0.000	0.000
231	A	242	GLY	0	-0.002	0.015	45.477	0.066	0.066	0.000	0.000	0.000	0.000
232	A	243	MET	0	-0.092	-0.044	46.369	0.087	0.087	0.000	0.000	0.000	0.000
233	A	244	TRP	0	0.048	0.008	46.353	0.067	0.067	0.000	0.000	0.000	0.000
234	A	245	SER	0	-0.055	-0.041	49.459	0.140	0.140	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.033	0.026	47.453	-0.148	-0.148	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.030	-0.020	53.048	0.176	0.176	0.000	0.000	0.000	0.000
237	A	248	PHE	0	0.021	0.006	55.955	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	249	ALA	0	0.005	-0.013	57.711	0.099	0.099	0.000	0.000	0.000	0.000
239	A	250	SER	0	-0.013	-0.023	59.955	-0.041	-0.041	0.000	0.000	0.000	0.000
240	A	251	LYS	1	0.858	0.915	62.616	5.117	5.117	0.000	0.000	0.000	0.000
241	A	252	GLY	0	-0.023	-0.013	65.629	0.091	0.091	0.000	0.000	0.000	0.000
242	A	253	ILE	0	0.006	0.031	62.078	0.036	0.036	0.000	0.000	0.000	0.000
243	A	254	ASP	-1	-0.768	-0.876	63.967	-4.974	-4.974	0.000	0.000	0.000	0.000
244	A	255	PRO	0	0.004	-0.011	60.146	-0.017	-0.017	0.000	0.000	0.000	0.000
245	A	256	ILE	0	-0.049	-0.030	61.012	-0.060	-0.060	0.000	0.000	0.000	0.000
246	A	257	LYS	1	0.837	0.887	63.442	4.712	4.712	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.836	-0.891	64.426	-4.818	-4.818	0.000	0.000	0.000	0.000
248	A	259	PHE	0	-0.030	-0.008	56.514	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	260	ASP	-1	-0.834	-0.919	60.497	-5.239	-5.239	0.000	0.000	0.000	0.000
250	A	261	PRO	0	0.001	-0.013	58.090	-0.107	-0.107	0.000	0.000	0.000	0.000
251	A	262	GLU	-1	-0.877	-0.936	57.105	-5.374	-5.374	0.000	0.000	0.000	0.000
252	A	263	LYS	1	0.845	0.926	56.071	5.452	5.452	0.000	0.000	0.000	0.000
253	A	264	VAL	0	-0.005	0.000	52.017	-0.117	-0.117	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.853	0.915	52.337	5.570	5.570	0.000	0.000	0.000	0.000
255	A	266	LYS	1	0.814	0.895	52.920	5.372	5.372	0.000	0.000	0.000	0.000
256	A	267	PHE	0	0.004	0.018	47.005	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	268	ASN	0	-0.039	-0.035	48.244	-0.107	-0.107	0.000	0.000	0.000	0.000
258	A	269	LYS	1	0.803	0.898	44.181	6.715	6.715	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.931	-0.964	39.341	-8.055	-8.055	0.000	0.000	0.000	0.000
260	A	271	LEU	0	-0.028	-0.006	43.435	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.909	0.952	36.723	8.525	8.525	0.000	0.000	0.000	0.000
262	A	273	TYR	0	-0.032	-0.023	43.117	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	274	TYR	0	-0.040	-0.046	45.857	0.136	0.136	0.000	0.000	0.000	0.000
264	A	275	ASN	0	0.035	0.005	48.901	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.790	-0.904	51.629	-5.827	-5.827	0.000	0.000	0.000	0.000
266	A	277	GLU	-1	-0.928	-0.948	53.901	-5.807	-5.807	0.000	0.000	0.000	0.000
267	A	278	VAL	0	0.007	-0.008	50.603	0.085	0.085	0.000	0.000	0.000	0.000
268	A	279	HIS	0	0.007	0.031	53.865	-0.083	-0.083	0.000	0.000	0.000	0.000
269	A	280	VAL	0	0.011	-0.001	55.521	0.062	0.062	0.000	0.000	0.000	0.000
270	A	281	ALA	0	-0.025	-0.009	55.805	0.067	0.067	0.000	0.000	0.000	0.000
271	A	282	SER	0	-0.021	-0.002	54.093	0.030	0.030	0.000	0.000	0.000	0.000
272	A	283	PHE	0	0.004	0.000	55.889	0.022	0.022	0.000	0.000	0.000	0.000
273	A	284	ALA	0	-0.070	-0.013	59.022	0.122	0.122	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.002	-0.003	58.460	-0.071	-0.071	0.000	0.000	0.000	0.000
275	A	286	PRO	0	0.044	0.015	57.324	0.114	0.114	0.000	0.000	0.000	0.000
276	A	287	ASN	0	0.042	0.000	60.626	0.026	0.026	0.000	0.000	0.000	0.000
277	A	288	PHE	0	0.024	0.005	55.703	0.102	0.102	0.000	0.000	0.000	0.000
278	A	289	VAL	0	0.076	0.046	57.475	0.026	0.026	0.000	0.000	0.000	0.000
279	A	290	LYS	1	0.900	0.937	60.402	4.957	4.957	0.000	0.000	0.000	0.000
280	A	291	LYS	1	0.889	0.948	63.835	5.009	5.009	0.000	0.000	0.000	0.000
281	A	292	GLU	-1	-0.842	-0.902	60.249	-5.052	-5.052	0.000	0.000	0.000	0.000
282	A	293	LEU	0	0.032	0.026	59.921	0.031	0.031	0.000	0.000	0.000	0.000
283	A	294	GLY	0	-0.064	-0.011	63.755	0.056	0.056	0.000	0.000	0.000	0.000
284	A	295	LEU	0	-0.022	-0.007	64.097	0.059	0.059	0.000	0.000	0.000	0.000
285	A	296	MET	0	0.016	0.025	67.026	0.029	0.029	0.000	0.000	0.000	0.000

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