FMO DATABASE

FMODB ID: 9M472

Calculation Name: 4WBX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WBX

Chain ID: C

ChEMBL ID:

UniProt ID: Q8U046

Base Structure: X-ray

Registration Date: 2023-09-26

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4478226.663785
FMO2-HF: Nuclear repulsion	4360682.933691
FMO2-HF: Total energy	-117543.730094
FMO2-MP2: Total energy	-117886.855377

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(C:4:ARG)

Summations of interaction energy for fragment #1(C:4: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.
-359.934	-359.854	27.398	-13.683	-13.795	-0.165

Interaction energy analysis for fragmet #1(C:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.772 / q_NPA : 0.859

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	C	6	PRO	0	-0.026	0.009	3.805	2.097	4.047	-0.031	-0.845	-1.075	0.000
4	C	7	PHE	0	-0.015	-0.015	6.606	2.751	2.751	0.000	0.000	0.000	0.000
5	C	8	PRO	0	-0.004	0.005	7.264	-1.168	-1.168	0.000	0.000	0.000	0.000
6	C	9	VAL	0	-0.040	-0.026	6.278	-0.141	-0.141	0.000	0.000	0.000	0.000
7	C	10	GLY	0	0.030	0.017	9.284	0.322	0.322	0.000	0.000	0.000	0.000
8	C	11	GLU	-1	-0.993	-0.993	11.446	-16.592	-16.592	0.000	0.000	0.000	0.000
9	C	12	PRO	0	-0.098	-0.065	14.291	-0.122	-0.122	0.000	0.000	0.000	0.000
10	C	13	ASP	-1	-0.776	-0.865	14.790	-16.434	-16.434	0.000	0.000	0.000	0.000
11	C	14	PHE	0	-0.111	-0.062	17.012	0.698	0.698	0.000	0.000	0.000	0.000
12	C	15	ILE	0	0.053	0.022	15.889	-0.215	-0.215	0.000	0.000	0.000	0.000
13	C	16	GLN	0	-0.023	-0.037	19.361	0.202	0.202	0.000	0.000	0.000	0.000
14	C	17	GLY	0	0.056	0.038	20.235	-0.562	-0.562	0.000	0.000	0.000	0.000
15	C	18	ASP	-1	-0.831	-0.943	20.221	-14.273	-14.273	0.000	0.000	0.000	0.000
16	C	19	GLU	-1	-0.796	-0.852	14.531	-20.718	-20.718	0.000	0.000	0.000	0.000
17	C	20	ALA	0	0.007	0.008	15.781	-1.250	-1.250	0.000	0.000	0.000	0.000
18	C	21	ILE	0	-0.007	0.003	15.851	-0.846	-0.846	0.000	0.000	0.000	0.000
19	C	22	ALA	0	0.004	-0.012	14.141	-0.895	-0.895	0.000	0.000	0.000	0.000
20	C	23	ARG	1	0.811	0.892	11.481	17.817	17.817	0.000	0.000	0.000	0.000
21	C	24	ALA	0	0.014	0.005	11.291	-1.538	-1.538	0.000	0.000	0.000	0.000
22	C	25	ALA	0	0.012	-0.016	12.731	-0.624	-0.624	0.000	0.000	0.000	0.000
23	C	26	ILE	0	-0.033	-0.011	7.468	-1.202	-1.202	0.000	0.000	0.000	0.000
24	C	27	LEU	0	0.004	-0.007	6.779	-2.358	-2.358	0.000	0.000	0.000	0.000
25	C	28	ALA	0	0.021	0.031	9.112	0.342	0.342	0.000	0.000	0.000	0.000
26	C	29	GLY	0	-0.032	-0.025	10.154	0.705	0.705	0.000	0.000	0.000	0.000
27	C	30	CYS	0	-0.096	-0.021	11.183	-1.010	-1.010	0.000	0.000	0.000	0.000
28	C	31	ARG	1	0.849	0.908	6.342	36.532	36.532	0.000	0.000	0.000	0.000
29	C	32	PHE	0	0.026	0.001	10.339	-0.542	-0.542	0.000	0.000	0.000	0.000
30	C	33	TYR	0	0.048	0.024	13.238	0.971	0.971	0.000	0.000	0.000	0.000
31	C	34	ALA	0	0.011	0.008	15.210	-0.329	-0.329	0.000	0.000	0.000	0.000
32	C	35	GLY	0	0.074	0.028	18.250	0.580	0.580	0.000	0.000	0.000	0.000
33	C	36	TYR	0	0.019	0.002	20.630	-0.032	-0.032	0.000	0.000	0.000	0.000
34	C	37	PRO	0	-0.022	-0.014	20.978	0.090	0.090	0.000	0.000	0.000	0.000
35	C	38	ILE	0	0.024	0.029	23.195	0.603	0.603	0.000	0.000	0.000	0.000
36	C	39	THR	0	0.017	0.053	25.540	-0.227	-0.227	0.000	0.000	0.000	0.000
37	C	40	PRO	0	-0.067	-0.046	26.510	0.421	0.421	0.000	0.000	0.000	0.000
38	C	41	ALA	0	0.126	0.037	23.152	-0.230	-0.230	0.000	0.000	0.000	0.000
39	C	42	SER	0	-0.090	-0.052	21.445	-0.602	-0.602	0.000	0.000	0.000	0.000
40	C	43	GLU	-1	-0.766	-0.884	20.333	-13.480	-13.480	0.000	0.000	0.000	0.000
41	C	44	ILE	0	-0.029	-0.003	17.670	-1.053	-1.053	0.000	0.000	0.000	0.000
42	C	45	PHE	0	-0.015	-0.009	16.472	-1.392	-1.392	0.000	0.000	0.000	0.000
43	C	46	GLU	-1	-0.944	-0.967	15.810	-16.149	-16.149	0.000	0.000	0.000	0.000
44	C	47	ALA	0	0.049	0.032	14.391	-1.378	-1.378	0.000	0.000	0.000	0.000
45	C	48	MET	0	-0.034	0.002	12.078	-2.982	-2.982	0.000	0.000	0.000	0.000
46	C	49	ALA	0	-0.060	-0.040	11.139	-2.560	-2.560	0.000	0.000	0.000	0.000
47	C	50	LEU	0	-0.052	-0.018	11.347	-1.392	-1.392	0.000	0.000	0.000	0.000
48	C	51	TYR	0	-0.054	-0.086	8.253	-3.214	-3.214	0.000	0.000	0.000	0.000
49	C	52	MET	0	0.002	0.006	6.523	-7.200	-7.200	0.000	0.000	0.000	0.000
50	C	53	PRO	0	-0.022	-0.012	6.244	-5.273	-5.273	0.000	0.000	0.000	0.000
51	C	54	LEU	0	-0.048	-0.014	3.996	-6.432	-5.993	0.001	-0.166	-0.274	-0.001
52	C	55	VAL	0	-0.057	-0.021	2.177	-24.213	-22.260	4.834	-3.189	-3.599	-0.033
53	C	56	ASP	-1	-0.881	-0.914	1.778	-132.754	-137.276	22.595	-9.374	-8.698	-0.130
54	C	57	GLY	0	0.012	0.000	4.067	6.253	6.454	0.000	-0.105	-0.095	-0.001
55	C	58	VAL	0	-0.068	-0.029	7.468	0.174	0.174	0.000	0.000	0.000	0.000
56	C	59	VAL	0	0.011	0.003	10.562	1.031	1.031	0.000	0.000	0.000	0.000
57	C	60	ILE	0	-0.024	-0.021	13.394	0.251	0.251	0.000	0.000	0.000	0.000
58	C	61	GLN	0	-0.053	-0.032	16.791	1.134	1.134	0.000	0.000	0.000	0.000
59	C	62	MET	0	-0.028	-0.008	19.567	0.335	0.335	0.000	0.000	0.000	0.000
60	C	63	GLU	-1	-0.953	-0.982	22.655	-12.211	-12.211	0.000	0.000	0.000	0.000
61	C	64	ASP	-1	-0.828	-0.902	26.131	-10.434	-10.434	0.000	0.000	0.000	0.000
62	C	65	GLU	-1	-0.829	-0.921	26.298	-11.367	-11.367	0.000	0.000	0.000	0.000
63	C	66	ILE	0	-0.012	-0.006	26.887	-0.274	-0.274	0.000	0.000	0.000	0.000
64	C	67	ALA	0	-0.012	-0.019	25.534	-0.188	-0.188	0.000	0.000	0.000	0.000
65	C	68	SER	0	-0.036	-0.020	22.017	-0.617	-0.617	0.000	0.000	0.000	0.000
66	C	69	ILE	0	-0.041	-0.018	22.120	-0.716	-0.716	0.000	0.000	0.000	0.000
67	C	70	ALA	0	0.017	0.005	23.677	-0.341	-0.341	0.000	0.000	0.000	0.000
68	C	71	ALA	0	0.015	0.008	20.147	-0.242	-0.242	0.000	0.000	0.000	0.000
69	C	72	ALA	0	0.025	0.022	19.157	-0.732	-0.732	0.000	0.000	0.000	0.000
70	C	73	ILE	0	-0.003	0.005	20.201	-0.411	-0.411	0.000	0.000	0.000	0.000
71	C	74	GLY	0	-0.006	-0.009	21.996	0.002	0.002	0.000	0.000	0.000	0.000
72	C	75	ALA	0	-0.013	-0.015	16.296	-0.311	-0.311	0.000	0.000	0.000	0.000
73	C	76	SER	0	-0.069	-0.055	17.661	-0.714	-0.714	0.000	0.000	0.000	0.000
74	C	77	TRP	0	-0.050	-0.026	19.400	-0.284	-0.284	0.000	0.000	0.000	0.000
75	C	78	ALA	0	-0.081	-0.027	17.923	0.273	0.273	0.000	0.000	0.000	0.000
76	C	79	GLY	0	-0.035	-0.030	16.714	-0.757	-0.757	0.000	0.000	0.000	0.000
77	C	80	ALA	0	-0.019	0.004	13.922	-0.872	-0.872	0.000	0.000	0.000	0.000
78	C	81	LYS	1	0.926	0.987	13.697	21.120	21.120	0.000	0.000	0.000	0.000
79	C	82	ALA	0	-0.008	-0.025	14.625	-1.319	-1.319	0.000	0.000	0.000	0.000
80	C	83	MET	0	-0.011	0.005	15.423	0.853	0.853	0.000	0.000	0.000	0.000
81	C	84	THR	0	-0.024	-0.007	18.235	-0.241	-0.241	0.000	0.000	0.000	0.000
82	C	85	ALA	0	-0.022	-0.035	20.727	-0.095	-0.095	0.000	0.000	0.000	0.000
83	C	86	THR	0	-0.008	0.006	22.686	0.226	0.226	0.000	0.000	0.000	0.000
84	C	87	SER	0	0.061	0.025	26.114	0.127	0.127	0.000	0.000	0.000	0.000
85	C	88	GLY	0	0.036	0.018	29.299	0.193	0.193	0.000	0.000	0.000	0.000
86	C	89	PRO	0	-0.038	-0.028	32.978	-0.033	-0.033	0.000	0.000	0.000	0.000
87	C	90	GLY	0	0.077	0.038	30.106	0.075	0.075	0.000	0.000	0.000	0.000
88	C	91	PHE	0	0.055	0.012	28.712	-0.210	-0.210	0.000	0.000	0.000	0.000
89	C	92	SER	0	-0.018	-0.008	31.016	0.046	0.046	0.000	0.000	0.000	0.000
90	C	93	LEU	0	-0.007	0.014	31.408	0.153	0.153	0.000	0.000	0.000	0.000
91	C	94	MET	0	-0.047	-0.001	24.933	-0.057	-0.057	0.000	0.000	0.000	0.000
92	C	95	GLN	0	-0.011	-0.021	30.302	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	96	GLU	-1	-0.955	-0.965	33.095	-9.239	-9.239	0.000	0.000	0.000	0.000
94	C	97	ASN	0	0.028	0.000	28.168	0.087	0.087	0.000	0.000	0.000	0.000
95	C	98	ILE	0	0.022	0.024	28.277	-0.326	-0.326	0.000	0.000	0.000	0.000
96	C	99	GLY	0	0.072	0.026	29.915	-0.047	-0.047	0.000	0.000	0.000	0.000
97	C	100	TYR	0	-0.053	-0.031	28.483	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	101	ALA	0	-0.003	0.006	27.026	-0.057	-0.057	0.000	0.000	0.000	0.000
99	C	102	VAL	0	-0.004	0.003	28.877	-0.143	-0.143	0.000	0.000	0.000	0.000
100	C	103	MET	0	-0.065	-0.035	31.473	0.135	0.135	0.000	0.000	0.000	0.000
101	C	104	THR	0	-0.069	-0.041	28.595	0.028	0.028	0.000	0.000	0.000	0.000
102	C	105	GLU	-1	-0.946	-0.960	29.026	-10.487	-10.487	0.000	0.000	0.000	0.000
103	C	106	THR	0	0.016	-0.003	23.668	-0.416	-0.416	0.000	0.000	0.000	0.000
104	C	107	PRO	0	-0.030	0.004	21.437	0.124	0.124	0.000	0.000	0.000	0.000
105	C	108	VAL	0	-0.008	0.023	20.809	-0.656	-0.656	0.000	0.000	0.000	0.000
106	C	109	VAL	0	0.029	0.027	19.565	0.689	0.689	0.000	0.000	0.000	0.000
107	C	110	ILE	0	0.010	-0.007	21.551	-0.394	-0.394	0.000	0.000	0.000	0.000
108	C	111	VAL	0	0.000	0.007	21.171	0.237	0.237	0.000	0.000	0.000	0.000
109	C	112	ASP	-1	-0.868	-0.932	24.098	-10.639	-10.639	0.000	0.000	0.000	0.000
110	C	113	VAL	0	0.011	-0.005	24.668	0.127	0.127	0.000	0.000	0.000	0.000
111	C	114	GLN	0	0.050	0.011	27.695	0.534	0.534	0.000	0.000	0.000	0.000
112	C	115	ARG	1	0.942	0.967	31.268	9.709	9.709	0.000	0.000	0.000	0.000
113	C	116	SER	0	-0.061	-0.008	33.386	0.296	0.296	0.000	0.000	0.000	0.000
114	C	117	GLY	0	0.003	-0.004	36.336	-0.162	-0.162	0.000	0.000	0.000	0.000
115	C	125	DLE	0	0.026	0.031	33.118	0.051	0.051	0.000	0.000	0.000	0.000
116	C	126	PRO	0	-0.029	-0.018	32.585	-0.173	-0.173	0.000	0.000	0.000	0.000
117	C	127	ALA	0	-0.024	-0.031	34.012	0.319	0.319	0.000	0.000	0.000	0.000
118	C	128	GLN	0	-0.006	-0.023	33.714	-0.021	-0.021	0.000	0.000	0.000	0.000
119	C	129	GLY	0	-0.015	-0.022	36.263	0.158	0.158	0.000	0.000	0.000	0.000
120	C	130	ASP	-1	-0.846	-0.904	33.358	-9.205	-9.205	0.000	0.000	0.000	0.000
121	C	131	ILE	0	-0.008	-0.012	34.748	-0.194	-0.194	0.000	0.000	0.000	0.000
122	C	132	MET	0	-0.011	-0.012	36.006	-0.097	-0.097	0.000	0.000	0.000	0.000
123	C	133	GLN	0	-0.020	-0.010	35.136	-0.126	-0.126	0.000	0.000	0.000	0.000
124	C	134	ALA	0	0.017	0.009	32.170	-0.127	-0.127	0.000	0.000	0.000	0.000
125	C	135	ILE	0	-0.019	0.001	33.673	-0.173	-0.173	0.000	0.000	0.000	0.000
126	C	136	TRP	0	-0.042	-0.035	35.898	-0.026	-0.026	0.000	0.000	0.000	0.000
127	C	137	GLY	0	0.000	0.014	36.418	0.193	0.193	0.000	0.000	0.000	0.000
128	C	138	THR	0	-0.017	0.003	34.123	-0.102	-0.102	0.000	0.000	0.000	0.000
129	C	139	HIS	0	-0.012	-0.004	36.364	0.303	0.303	0.000	0.000	0.000	0.000
130	C	140	GLY	0	-0.048	-0.025	38.461	-0.152	-0.152	0.000	0.000	0.000	0.000
131	C	141	ASP	-1	-0.925	-0.950	40.725	-7.528	-7.528	0.000	0.000	0.000	0.000
132	C	142	HIS	0	-0.045	-0.043	35.322	-0.120	-0.120	0.000	0.000	0.000	0.000
133	C	143	SER	0	-0.010	-0.024	34.523	0.125	0.125	0.000	0.000	0.000	0.000
134	C	144	LEU	0	-0.003	0.014	30.050	-0.263	-0.263	0.000	0.000	0.000	0.000
135	C	145	ILE	0	0.015	-0.002	26.881	0.260	0.260	0.000	0.000	0.000	0.000
136	C	146	VAL	0	0.001	0.011	28.552	-0.301	-0.301	0.000	0.000	0.000	0.000
137	C	147	LEU	0	-0.042	-0.022	23.851	0.223	0.223	0.000	0.000	0.000	0.000
138	C	148	SER	0	0.002	-0.007	27.536	-0.249	-0.249	0.000	0.000	0.000	0.000
139	C	149	PRO	0	-0.024	0.005	24.356	0.111	0.111	0.000	0.000	0.000	0.000
140	C	150	SER	0	-0.035	-0.036	26.416	0.270	0.270	0.000	0.000	0.000	0.000
141	C	151	THR	0	0.008	-0.005	25.212	-0.006	-0.006	0.000	0.000	0.000	0.000
142	C	152	VAL	0	0.005	0.003	20.671	-0.326	-0.326	0.000	0.000	0.000	0.000
143	C	153	GLN	0	0.004	0.011	18.345	-0.533	-0.533	0.000	0.000	0.000	0.000
144	C	154	GLU	-1	-0.759	-0.863	20.579	-10.973	-10.973	0.000	0.000	0.000	0.000
145	C	155	ALA	0	0.019	0.021	21.379	-0.224	-0.224	0.000	0.000	0.000	0.000
146	C	156	PHE	0	-0.036	-0.005	12.689	-0.773	-0.773	0.000	0.000	0.000	0.000
147	C	157	ASP	-1	-0.797	-0.921	17.423	-14.370	-14.370	0.000	0.000	0.000	0.000
148	C	158	PHE	0	-0.021	-0.024	19.099	-0.255	-0.255	0.000	0.000	0.000	0.000
149	C	159	THR	0	0.010	0.014	16.377	0.027	0.027	0.000	0.000	0.000	0.000
150	C	160	ILE	0	-0.010	0.004	13.412	-0.522	-0.522	0.000	0.000	0.000	0.000
151	C	161	ARG	1	0.916	0.965	16.781	11.403	11.403	0.000	0.000	0.000	0.000
152	C	162	ALA	0	-0.001	-0.002	20.185	0.284	0.284	0.000	0.000	0.000	0.000
153	C	163	PHE	0	0.053	-0.004	16.572	-0.088	-0.088	0.000	0.000	0.000	0.000
154	C	164	ASN	0	0.014	0.004	17.107	-0.764	-0.764	0.000	0.000	0.000	0.000
155	C	165	LEU	0	-0.044	-0.028	19.420	0.454	0.454	0.000	0.000	0.000	0.000
156	C	166	SER	0	-0.060	-0.030	20.425	0.195	0.195	0.000	0.000	0.000	0.000
157	C	167	GLU	-1	-0.814	-0.913	18.429	-16.094	-16.094	0.000	0.000	0.000	0.000
158	C	168	LYS	1	0.841	0.939	21.860	11.698	11.698	0.000	0.000	0.000	0.000
159	C	169	TYR	0	-0.085	-0.058	24.021	0.692	0.692	0.000	0.000	0.000	0.000
160	C	170	ARG	1	0.886	0.953	23.312	13.318	13.318	0.000	0.000	0.000	0.000
161	C	171	THR	0	-0.009	-0.028	25.663	0.644	0.644	0.000	0.000	0.000	0.000
162	C	172	PRO	0	0.041	0.025	25.312	-0.580	-0.580	0.000	0.000	0.000	0.000
163	C	173	VAL	0	-0.066	-0.016	23.465	0.417	0.417	0.000	0.000	0.000	0.000
164	C	174	ILE	0	0.028	0.012	24.845	-0.460	-0.460	0.000	0.000	0.000	0.000
165	C	175	LEU	0	-0.025	-0.009	21.388	0.289	0.289	0.000	0.000	0.000	0.000
166	C	176	LEU	0	-0.008	-0.010	25.224	-0.136	-0.136	0.000	0.000	0.000	0.000
167	C	177	THR	0	0.045	0.017	25.066	0.301	0.301	0.000	0.000	0.000	0.000
168	C	178	ASP	-1	-0.795	-0.892	28.015	-9.926	-9.926	0.000	0.000	0.000	0.000
169	C	179	ALA	0	0.052	-0.004	28.168	-0.340	-0.340	0.000	0.000	0.000	0.000
170	C	180	GLU	-1	-0.917	-0.952	28.446	-9.474	-9.474	0.000	0.000	0.000	0.000
171	C	181	VAL	0	-0.003	-0.029	25.121	-0.265	-0.265	0.000	0.000	0.000	0.000
172	C	182	GLY	0	0.008	0.022	24.363	-0.460	-0.460	0.000	0.000	0.000	0.000
173	C	183	HIS	0	-0.001	-0.003	23.869	-0.140	-0.140	0.000	0.000	0.000	0.000
174	C	184	MET	0	-0.064	0.015	25.928	0.127	0.127	0.000	0.000	0.000	0.000
175	C	185	ARG	1	0.898	0.939	21.700	11.869	11.869	0.000	0.000	0.000	0.000
176	C	186	GLU	-1	-0.840	-0.939	22.867	-10.410	-10.410	0.000	0.000	0.000	0.000
177	C	187	ARG	1	0.920	0.965	21.140	11.455	11.455	0.000	0.000	0.000	0.000
178	C	188	VAL	0	0.038	0.014	16.540	0.272	0.272	0.000	0.000	0.000	0.000
179	C	189	TYR	0	-0.072	-0.051	15.390	-0.134	-0.134	0.000	0.000	0.000	0.000
180	C	190	ILE	0	0.010	0.015	10.986	-0.051	-0.051	0.000	0.000	0.000	0.000
181	C	191	PRO	0	0.028	0.010	12.661	-0.211	-0.211	0.000	0.000	0.000	0.000
182	C	192	ASN	0	0.049	0.018	8.612	-1.515	-1.515	0.000	0.000	0.000	0.000
183	C	193	PRO	0	0.006	-0.008	5.114	0.493	0.552	-0.001	-0.004	-0.054	0.000
184	C	194	ASP	-1	-0.944	-0.960	8.069	-21.691	-21.691	0.000	0.000	0.000	0.000
185	C	195	GLU	-1	-0.972	-0.992	10.628	-14.674	-14.674	0.000	0.000	0.000	0.000
186	C	196	ILE	0	-0.045	-0.019	10.321	0.892	0.892	0.000	0.000	0.000	0.000
187	C	197	GLU	-1	-0.950	-0.959	13.120	-14.251	-14.251	0.000	0.000	0.000	0.000
188	C	198	ILE	0	-0.017	0.009	10.915	0.191	0.191	0.000	0.000	0.000	0.000
189	C	199	ILE	0	-0.039	-0.025	14.997	0.136	0.136	0.000	0.000	0.000	0.000
190	C	200	ASN	0	-0.032	-0.023	16.612	-0.210	-0.210	0.000	0.000	0.000	0.000
191	C	201	ARG	1	0.804	0.909	17.530	17.787	17.787	0.000	0.000	0.000	0.000
192	C	258	LEU	0	0.015	-0.001	36.935	0.068	0.068	0.000	0.000	0.000	0.000
193	C	259	ILE	0	0.107	0.034	37.963	-0.193	-0.193	0.000	0.000	0.000	0.000
194	C	260	LYS	1	0.877	0.940	39.219	7.410	7.410	0.000	0.000	0.000	0.000
195	C	261	ARG	1	0.897	0.936	37.040	7.919	7.919	0.000	0.000	0.000	0.000
196	C	262	ILE	0	0.063	0.052	33.945	-0.059	-0.059	0.000	0.000	0.000	0.000
197	C	263	VAL	0	0.059	0.027	34.808	-0.182	-0.182	0.000	0.000	0.000	0.000
198	C	264	GLU	-1	-0.877	-0.939	36.676	-7.737	-7.737	0.000	0.000	0.000	0.000
199	C	265	LYS	1	0.775	0.894	29.682	10.621	10.621	0.000	0.000	0.000	0.000
200	C	266	ILE	0	0.024	0.019	30.098	-0.133	-0.133	0.000	0.000	0.000	0.000
201	C	267	GLU	-1	-0.847	-0.937	33.131	-8.294	-8.294	0.000	0.000	0.000	0.000
202	C	268	LYS	1	0.875	0.960	36.144	8.170	8.170	0.000	0.000	0.000	0.000
203	C	269	ASN	0	-0.084	-0.075	31.168	0.427	0.427	0.000	0.000	0.000	0.000
204	C	270	LYS	1	1.012	1.018	32.205	7.847	7.847	0.000	0.000	0.000	0.000
205	C	271	LYS	1	0.856	0.951	32.970	8.588	8.588	0.000	0.000	0.000	0.000
206	C	272	ASP	-1	-0.842	-0.907	27.546	-10.848	-10.848	0.000	0.000	0.000	0.000
207	C	273	ILE	0	0.025	0.013	27.974	-0.302	-0.302	0.000	0.000	0.000	0.000
208	C	274	PHE	0	0.012	0.006	29.173	-0.204	-0.204	0.000	0.000	0.000	0.000
209	C	275	THR	0	-0.039	-0.027	27.431	-0.157	-0.157	0.000	0.000	0.000	0.000
210	C	276	TYR	0	-0.011	0.006	30.492	-0.028	-0.028	0.000	0.000	0.000	0.000
211	C	277	GLU	-1	-0.772	-0.848	30.831	-9.381	-9.381	0.000	0.000	0.000	0.000
212	C	278	THR	0	-0.041	-0.065	32.929	0.167	0.167	0.000	0.000	0.000	0.000
213	C	279	TYR	0	-0.077	-0.058	31.415	0.039	0.039	0.000	0.000	0.000	0.000
214	C	280	GLU	-1	-0.884	-0.938	38.308	-7.341	-7.341	0.000	0.000	0.000	0.000
215	C	281	LEU	0	-0.094	-0.051	41.669	0.089	0.089	0.000	0.000	0.000	0.000
216	C	282	GLU	-1	-0.986	-0.981	44.155	-6.057	-6.057	0.000	0.000	0.000	0.000
217	C	283	ASP	-1	-0.717	-0.881	45.118	-6.536	-6.536	0.000	0.000	0.000	0.000
218	C	284	ALA	0	-0.037	0.000	47.042	0.075	0.075	0.000	0.000	0.000	0.000
219	C	285	GLU	-1	-0.836	-0.931	47.849	-5.870	-5.870	0.000	0.000	0.000	0.000
220	C	286	ILE	0	-0.056	-0.025	44.877	-0.044	-0.044	0.000	0.000	0.000	0.000
221	C	287	GLY	0	0.061	0.039	42.680	-0.175	-0.175	0.000	0.000	0.000	0.000
222	C	288	VAL	0	-0.104	-0.062	41.164	-0.040	-0.040	0.000	0.000	0.000	0.000
223	C	289	VAL	0	0.000	0.012	38.442	-0.200	-0.200	0.000	0.000	0.000	0.000
224	C	290	ALA	0	0.034	0.012	37.070	0.085	0.085	0.000	0.000	0.000	0.000
225	C	291	THR	0	0.021	0.007	32.333	-0.216	-0.216	0.000	0.000	0.000	0.000
226	C	292	GLY	0	0.084	0.057	30.390	0.150	0.150	0.000	0.000	0.000	0.000
227	C	293	ILE	0	0.010	0.006	30.564	0.131	0.131	0.000	0.000	0.000	0.000
228	C	294	VAL	0	-0.025	-0.015	32.366	0.205	0.205	0.000	0.000	0.000	0.000
229	C	295	ALA	0	0.013	0.012	32.759	0.245	0.245	0.000	0.000	0.000	0.000
230	C	296	ARG	1	0.882	0.933	29.214	9.960	9.960	0.000	0.000	0.000	0.000
231	C	297	SER	0	-0.122	-0.128	33.822	0.195	0.195	0.000	0.000	0.000	0.000
232	C	298	ALA	0	0.017	0.010	37.128	0.227	0.227	0.000	0.000	0.000	0.000
233	C	299	LEU	0	-0.055	-0.007	33.917	0.240	0.240	0.000	0.000	0.000	0.000
234	C	314	LEU	0	0.052	0.051	35.598	0.035	0.035	0.000	0.000	0.000	0.000
235	C	315	LEU	0	-0.082	-0.024	36.707	-0.074	-0.074	0.000	0.000	0.000	0.000
236	C	316	LYS	1	0.786	0.867	28.459	9.871	9.871	0.000	0.000	0.000	0.000
237	C	317	ILE	0	-0.027	-0.024	33.458	-0.062	-0.062	0.000	0.000	0.000	0.000
238	C	318	GLU	-1	-0.812	-0.896	28.278	-10.309	-10.309	0.000	0.000	0.000	0.000
239	C	319	THR	0	-0.055	-0.049	29.157	-0.382	-0.382	0.000	0.000	0.000	0.000
240	C	320	ILE	0	-0.026	-0.001	30.448	0.341	0.341	0.000	0.000	0.000	0.000
241	C	321	TRP	0	0.018	0.012	31.851	0.385	0.385	0.000	0.000	0.000	0.000
242	C	322	PRO	0	0.033	0.004	31.139	-0.380	-0.380	0.000	0.000	0.000	0.000
243	C	323	PHE	0	0.041	0.022	34.027	-0.109	-0.109	0.000	0.000	0.000	0.000
244	C	324	ASP	-1	-0.987	-1.005	36.550	-7.681	-7.681	0.000	0.000	0.000	0.000
245	C	325	PHE	0	0.067	0.023	38.207	0.042	0.042	0.000	0.000	0.000	0.000
246	C	326	GLU	-1	-0.907	-0.965	41.823	-6.879	-6.879	0.000	0.000	0.000	0.000
247	C	327	LEU	0	-0.050	-0.001	37.281	0.168	0.168	0.000	0.000	0.000	0.000
248	C	328	ILE	0	0.007	-0.006	39.523	0.080	0.080	0.000	0.000	0.000	0.000
249	C	329	GLU	-1	-0.802	-0.907	42.827	-6.173	-6.173	0.000	0.000	0.000	0.000
250	C	330	ARG	1	0.926	0.954	41.631	7.113	7.113	0.000	0.000	0.000	0.000
251	C	331	ILE	0	-0.046	-0.022	40.449	0.095	0.095	0.000	0.000	0.000	0.000
252	C	332	ALA	0	-0.003	0.017	45.009	0.067	0.067	0.000	0.000	0.000	0.000
253	C	333	GLU	-1	-0.876	-0.956	47.931	-6.054	-6.054	0.000	0.000	0.000	0.000
254	C	334	ARG	1	0.789	0.887	42.785	6.829	6.829	0.000	0.000	0.000	0.000
255	C	335	VAL	0	-0.010	0.017	46.327	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	336	ASP	-1	-0.910	-0.943	49.643	-5.596	-5.596	0.000	0.000	0.000	0.000
257	C	337	LYS	1	0.726	0.845	50.458	5.888	5.888	0.000	0.000	0.000	0.000
258	C	338	LEU	0	0.050	0.018	43.983	-0.084	-0.084	0.000	0.000	0.000	0.000
259	C	339	TYR	0	-0.011	-0.003	45.412	0.070	0.070	0.000	0.000	0.000	0.000
260	C	340	VAL	0	0.016	-0.009	41.163	-0.139	-0.139	0.000	0.000	0.000	0.000
261	C	341	PRO	0	-0.017	0.008	40.176	0.095	0.095	0.000	0.000	0.000	0.000
262	C	342	GLU	-1	-0.605	-0.783	39.249	-7.923	-7.923	0.000	0.000	0.000	0.000
263	C	343	MET	0	-0.028	-0.005	37.144	0.110	0.110	0.000	0.000	0.000	0.000
264	C	344	ASN	0	-0.023	-0.037	39.050	0.075	0.075	0.000	0.000	0.000	0.000
265	C	345	LEU	0	-0.009	-0.027	41.767	0.154	0.154	0.000	0.000	0.000	0.000
266	C	346	GLY	0	-0.009	-0.004	43.490	0.174	0.174	0.000	0.000	0.000	0.000
267	C	347	GLN	0	-0.098	-0.050	38.978	-0.142	-0.142	0.000	0.000	0.000	0.000
268	C	348	LEU	0	0.053	0.014	37.033	0.000	0.000	0.000	0.000	0.000	0.000
269	C	349	TYR	0	-0.050	-0.024	40.075	0.134	0.134	0.000	0.000	0.000	0.000
270	C	350	HIS	0	-0.059	-0.029	43.715	0.174	0.174	0.000	0.000	0.000	0.000
271	C	351	LEU	0	0.032	0.020	38.728	0.094	0.094	0.000	0.000	0.000	0.000
272	C	352	ILE	0	0.000	0.010	40.144	0.053	0.053	0.000	0.000	0.000	0.000
273	C	353	LYS	1	0.913	0.961	43.627	6.199	6.199	0.000	0.000	0.000	0.000
274	C	354	GLU	-1	-0.969	-0.979	45.236	-6.923	-6.923	0.000	0.000	0.000	0.000
275	C	355	GLY	0	-0.023	-0.010	44.157	0.022	0.022	0.000	0.000	0.000	0.000
276	C	356	ALA	0	-0.008	-0.011	45.058	0.077	0.077	0.000	0.000	0.000	0.000
277	C	357	ASN	0	-0.013	0.029	47.819	0.158	0.158	0.000	0.000	0.000	0.000
278	C	358	GLY	0	-0.099	-0.078	50.612	0.136	0.136	0.000	0.000	0.000	0.000
279	C	359	LYS	1	0.767	0.893	50.726	6.037	6.037	0.000	0.000	0.000	0.000
280	C	360	ALA	0	0.084	0.045	49.486	-0.022	-0.022	0.000	0.000	0.000	0.000
281	C	361	GLU	-1	-0.954	-0.951	51.372	-5.919	-5.919	0.000	0.000	0.000	0.000
282	C	362	VAL	0	-0.021	-0.010	46.549	-0.113	-0.113	0.000	0.000	0.000	0.000
283	C	363	LYS	1	0.888	0.945	48.121	6.064	6.064	0.000	0.000	0.000	0.000
284	C	364	LEU	0	-0.004	0.015	44.011	-0.108	-0.108	0.000	0.000	0.000	0.000
285	C	365	ILE	0	-0.011	-0.001	44.585	0.122	0.122	0.000	0.000	0.000	0.000
286	C	366	SER	0	-0.037	-0.034	43.949	-0.156	-0.156	0.000	0.000	0.000	0.000
287	C	367	LYS	1	0.809	0.968	41.696	7.561	7.561	0.000	0.000	0.000	0.000
288	C	368	ILE	0	-0.019	-0.004	41.864	-0.205	-0.205	0.000	0.000	0.000	0.000
289	C	369	GLY	0	-0.002	-0.016	41.501	0.162	0.162	0.000	0.000	0.000	0.000
290	C	370	GLY	0	-0.012	-0.017	39.025	0.059	0.059	0.000	0.000	0.000	0.000
291	C	371	GLU	-1	-0.913	-0.949	38.274	-8.096	-8.096	0.000	0.000	0.000	0.000
292	C	372	VAL	0	0.099	0.048	35.036	0.116	0.116	0.000	0.000	0.000	0.000
293	C	373	HIS	0	-0.101	-0.078	38.301	0.106	0.106	0.000	0.000	0.000	0.000
294	C	374	THR	0	0.030	0.078	39.387	-0.138	-0.138	0.000	0.000	0.000	0.000
295	C	375	PRO	0	0.083	0.031	39.389	0.134	0.134	0.000	0.000	0.000	0.000
296	C	376	MET	0	-0.029	-0.016	42.073	0.096	0.096	0.000	0.000	0.000	0.000
297	C	377	GLU	-1	-0.800	-0.907	44.291	-6.901	-6.901	0.000	0.000	0.000	0.000
298	C	378	ILE	0	-0.042	-0.021	40.543	0.103	0.103	0.000	0.000	0.000	0.000
299	C	379	PHE	0	-0.072	-0.029	45.025	0.105	0.105	0.000	0.000	0.000	0.000
300	C	380	GLU	-1	-0.915	-0.968	46.884	-5.969	-5.969	0.000	0.000	0.000	0.000
301	C	381	PHE	0	-0.086	-0.038	48.339	0.107	0.107	0.000	0.000	0.000	0.000
302	C	382	ILE	0	-0.048	-0.004	45.732	0.129	0.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:ARG)