FMO DATABASE

FMODB ID: JLMG9

Calculation Name: 1SE8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SE8

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RY51

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2591919.136808
FMO2-HF: Nuclear repulsion	2503512.403472
FMO2-HF: Total energy	-88406.733336
FMO2-MP2: Total energy	-88663.074661

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:3:ARG)

Summations of interaction energy for fragment #1(A:3: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.
-90.403	-87.924	16.32	-8.037	-10.763	-0.073

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.923 / q_NPA : 0.959

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	5	MET	0	-0.057	-0.018	3.756	2.436	4.984	-0.013	-1.362	-1.173	0.006
4	A	6	ASN	0	0.016	-0.005	7.038	-0.236	-0.236	0.000	0.000	0.000	0.000
5	A	7	HIS	0	0.051	0.034	8.362	0.247	0.247	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.008	-0.010	12.821	-0.180	-0.180	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.021	-0.027	14.776	0.050	0.050	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.041	-0.002	19.402	0.177	0.177	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.011	-0.005	22.980	0.208	0.208	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.028	0.006	26.403	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.014	0.006	29.383	0.150	0.150	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.026	-0.005	29.419	-0.344	-0.344	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.002	-0.008	32.220	0.321	0.321	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.923	0.952	33.153	9.402	9.402	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.813	-0.906	34.244	-8.335	-8.335	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.050	-0.021	30.570	-0.118	-0.118	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.836	-0.888	31.362	-8.479	-8.479	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.019	0.003	29.902	-0.361	-0.361	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.776	0.854	30.605	9.009	9.009	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.001	-0.016	29.996	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.006	0.009	26.244	0.179	0.179	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.032	0.012	29.698	0.246	0.246	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.064	-0.035	28.097	0.026	0.026	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.036	0.023	30.015	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.061	-0.019	22.893	-0.077	-0.077	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.040	0.022	27.350	0.027	0.027	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.016	-0.024	25.315	-0.536	-0.536	0.000	0.000	0.000	0.000
28	A	30	PHE	0	0.025	0.019	25.908	0.392	0.392	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.820	-0.878	25.809	-11.597	-11.597	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.051	0.034	27.019	0.461	0.461	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.047	-0.037	27.638	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.025	0.034	26.008	0.363	0.363	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.003	-0.005	28.422	-0.299	-0.299	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.048	0.018	30.098	0.241	0.241	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.790	-0.872	30.352	-9.239	-9.239	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.767	-0.856	26.640	-11.991	-11.991	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.957	0.974	29.672	9.491	9.491	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.010	0.012	24.784	0.010	0.010	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.974	0.977	30.862	9.562	9.562	0.000	0.000	0.000	0.000
40	A	49	ASN	0	-0.035	-0.024	31.154	-0.356	-0.356	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.016	-0.005	26.950	0.254	0.254	0.000	0.000	0.000	0.000
42	A	51	PRO	0	-0.024	-0.023	28.974	-0.379	-0.379	0.000	0.000	0.000	0.000
43	A	52	TRP	0	-0.053	-0.017	26.415	-0.354	-0.354	0.000	0.000	0.000	0.000
44	A	53	TYR	0	-0.023	-0.044	28.190	0.227	0.227	0.000	0.000	0.000	0.000
45	A	54	HIS	0	-0.036	-0.036	23.127	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.801	0.875	25.775	10.985	10.985	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.009	0.002	21.960	-0.686	-0.686	0.000	0.000	0.000	0.000
48	A	57	SER	0	-0.012	-0.006	21.714	0.463	0.463	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.003	0.010	21.129	-0.649	-0.649	0.000	0.000	0.000	0.000
50	A	59	LEU	0	0.001	-0.003	19.350	0.406	0.406	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.039	0.018	22.402	-0.146	-0.146	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.844	0.901	24.254	9.412	9.412	0.000	0.000	0.000	0.000
53	A	62	PRO	0	0.028	0.012	21.285	0.269	0.269	0.000	0.000	0.000	0.000
54	A	63	ALA	0	-0.002	0.003	24.327	0.086	0.086	0.000	0.000	0.000	0.000
55	A	64	GLU	-1	-0.757	-0.872	26.333	-8.991	-8.991	0.000	0.000	0.000	0.000
56	A	65	TRP	0	0.003	-0.004	23.645	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	66	GLN	0	-0.007	0.014	26.308	-0.145	-0.145	0.000	0.000	0.000	0.000
58	A	67	ALA	0	-0.007	-0.012	28.399	0.164	0.164	0.000	0.000	0.000	0.000
59	A	68	GLU	-1	-0.901	-0.955	31.718	-8.519	-8.519	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.856	0.926	25.486	10.461	10.461	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.070	-0.033	32.620	0.133	0.133	0.000	0.000	0.000	0.000
62	A	71	LEU	0	-0.024	0.004	29.838	0.158	0.158	0.000	0.000	0.000	0.000
63	A	72	LYS	1	0.852	0.911	33.941	8.093	8.093	0.000	0.000	0.000	0.000
64	A	73	GLY	0	-0.009	-0.015	35.188	-0.233	-0.233	0.000	0.000	0.000	0.000
65	A	74	GLY	0	-0.035	-0.021	36.077	0.212	0.212	0.000	0.000	0.000	0.000
66	A	75	ASP	-1	-0.797	-0.876	33.898	-8.446	-8.446	0.000	0.000	0.000	0.000
67	A	76	ALA	0	0.045	0.015	32.314	-0.282	-0.282	0.000	0.000	0.000	0.000
68	A	77	VAL	0	-0.023	-0.026	27.725	0.084	0.084	0.000	0.000	0.000	0.000
69	A	78	VAL	0	0.009	0.005	23.322	-0.177	-0.177	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.039	-0.031	20.660	0.148	0.148	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.801	-0.871	16.572	-16.064	-16.064	0.000	0.000	0.000	0.000
72	A	81	GLY	0	-0.031	-0.027	16.564	0.622	0.622	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.036	-0.009	11.861	-0.553	-0.553	0.000	0.000	0.000	0.000
74	A	83	LEU	0	0.017	0.005	13.856	1.463	1.463	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.807	-0.896	14.020	-19.655	-19.655	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.019	-0.015	14.807	1.041	1.041	0.000	0.000	0.000	0.000
77	A	86	ARG	1	0.931	0.957	16.674	13.265	13.265	0.000	0.000	0.000	0.000
78	A	87	GLN	0	0.045	0.018	18.441	-0.531	-0.531	0.000	0.000	0.000	0.000
79	A	88	TRP	0	-0.026	-0.003	21.275	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.779	-0.872	24.827	-12.491	-12.491	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.016	-0.011	27.555	0.201	0.201	0.000	0.000	0.000	0.000
82	A	91	PRO	0	0.038	0.010	30.204	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	92	GLU	-1	-0.804	-0.895	31.203	-9.726	-9.726	0.000	0.000	0.000	0.000
84	A	93	GLY	0	0.024	0.035	29.062	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	94	GLY	0	-0.020	-0.003	26.950	-0.537	-0.537	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.783	0.859	22.351	12.970	12.970	0.000	0.000	0.000	0.000
87	A	96	ARG	1	0.825	0.923	24.501	10.877	10.877	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.004	-0.005	19.634	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.028	-0.010	20.760	0.512	0.512	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.034	0.018	16.591	-0.724	-0.724	0.000	0.000	0.000	0.000
91	A	100	ASN	0	-0.025	0.003	19.393	0.871	0.871	0.000	0.000	0.000	0.000
92	A	101	VAL	0	0.075	0.032	18.690	-0.906	-0.906	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.817	0.922	13.256	19.475	19.475	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.065	0.026	17.177	-0.678	-0.678	0.000	0.000	0.000	0.000
95	A	104	LEU	0	-0.029	-0.029	16.242	0.234	0.234	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.862	0.931	17.789	13.978	13.978	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.035	-0.011	22.537	-0.468	-0.468	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.834	-0.907	24.760	-10.532	-10.532	0.000	0.000	0.000	0.000
99	A	108	GLN	0	-0.015	-0.016	27.374	0.004	0.004	0.000	0.000	0.000	0.000
100	A	109	LEU	0	-0.023	-0.010	28.518	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	110	GLY	0	-0.005	-0.003	31.821	0.215	0.215	0.000	0.000	0.000	0.000
102	A	111	THR	0	-0.068	-0.036	34.241	0.200	0.200	0.000	0.000	0.000	0.000
103	A	112	GLN	0	0.054	0.027	35.776	-0.312	-0.312	0.000	0.000	0.000	0.000
104	A	113	PRO	0	-0.013	-0.003	34.649	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.864	-0.933	36.635	-7.524	-7.524	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.062	-0.020	36.353	-0.270	-0.270	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.008	0.004	36.949	0.224	0.224	0.000	0.000	0.000	0.000
108	A	117	GLN	0	-0.012	-0.006	38.327	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.848	-0.908	37.350	-8.626	-8.626	0.000	0.000	0.000	0.000
110	A	119	ALA	0	0.011	-0.020	40.237	0.143	0.143	0.000	0.000	0.000	0.000
111	A	120	GLY	0	-0.040	-0.006	40.289	0.155	0.155	0.000	0.000	0.000	0.000
112	A	121	GLY	0	-0.038	-0.014	41.080	0.000	0.000	0.000	0.000	0.000	0.000
113	A	122	GLY	0	-0.023	0.009	37.696	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	123	VAL	0	-0.003	-0.012	35.999	0.186	0.186	0.000	0.000	0.000	0.000
115	A	124	ARG	1	0.820	0.902	33.104	8.810	8.810	0.000	0.000	0.000	0.000
116	A	125	MET	0	0.005	0.022	31.405	0.229	0.229	0.000	0.000	0.000	0.000
117	A	126	SER	0	-0.041	-0.031	32.914	-0.300	-0.300	0.000	0.000	0.000	0.000
118	A	127	GLY	0	-0.014	-0.015	32.776	0.068	0.068	0.000	0.000	0.000	0.000
119	A	128	ALA	0	-0.042	-0.007	28.664	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	129	MET	0	0.001	-0.006	21.236	0.179	0.179	0.000	0.000	0.000	0.000
121	A	130	ASN	0	-0.013	-0.022	22.024	-0.696	-0.696	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.893	-0.941	17.501	-17.008	-17.008	0.000	0.000	0.000	0.000
123	A	132	VAL	0	-0.022	-0.015	14.251	-0.123	-0.123	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.010	0.006	12.079	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	134	VAL	0	-0.022	-0.006	9.451	-0.555	-0.555	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.008	-0.010	2.913	-2.215	-1.162	0.333	-0.300	-1.086	0.000
127	A	136	GLY	0	0.033	0.017	3.692	-1.070	-0.832	0.006	-0.078	-0.167	0.000
128	A	137	ASN	0	-0.021	-0.020	1.859	-54.699	-57.075	13.833	-5.559	-5.898	-0.075
129	A	138	VAL	0	0.014	0.030	4.266	5.942	6.048	-0.001	-0.041	-0.064	0.000
130	A	139	THR	0	-0.026	-0.036	7.965	1.459	1.459	0.000	0.000	0.000	0.000
131	A	140	ARG	1	0.791	0.872	10.624	21.294	21.294	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.788	-0.893	12.950	-21.054	-21.054	0.000	0.000	0.000	0.000
133	A	142	PRO	0	-0.026	0.002	13.422	0.662	0.662	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.847	-0.913	15.601	-12.893	-12.893	0.000	0.000	0.000	0.000
135	A	144	ILE	0	-0.006	0.007	19.246	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	145	ARG	1	0.771	0.865	21.121	13.510	13.510	0.000	0.000	0.000	0.000
137	A	146	TYR	0	0.001	-0.024	24.423	-0.249	-0.249	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.051	-0.034	27.178	0.288	0.288	0.000	0.000	0.000	0.000
139	A	148	PRO	0	-0.007	-0.023	29.849	0.052	0.052	0.000	0.000	0.000	0.000
140	A	149	ALA	0	-0.018	0.001	32.535	0.228	0.228	0.000	0.000	0.000	0.000
141	A	150	GLY	0	0.032	0.026	30.472	0.115	0.115	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.857	-0.900	26.763	-11.065	-11.065	0.000	0.000	0.000	0.000
143	A	152	ALA	0	0.030	0.026	22.922	-0.038	-0.038	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.036	-0.024	21.720	-0.128	-0.128	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.011	0.004	15.316	0.121	0.121	0.000	0.000	0.000	0.000
146	A	155	SER	0	-0.006	0.012	17.496	-0.474	-0.474	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.029	0.022	10.418	-0.279	-0.279	0.000	0.000	0.000	0.000
148	A	157	SER	0	-0.004	-0.035	12.241	0.145	0.145	0.000	0.000	0.000	0.000
149	A	158	ILE	0	-0.004	0.019	6.884	-0.979	-0.979	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.004	-0.001	6.737	3.176	3.176	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.005	-0.001	5.558	-8.239	-8.239	0.000	0.000	0.000	0.000
152	A	161	ASN	0	-0.057	-0.052	4.524	5.747	5.979	-0.001	-0.014	-0.216	0.000
153	A	162	GLU	-1	-0.819	-0.896	5.733	-23.109	-23.109	0.000	0.000	0.000	0.000
154	A	163	ASN	0	-0.016	-0.024	5.404	3.753	3.753	0.000	0.000	0.000	0.000
155	A	164	TYR	0	-0.046	-0.020	7.611	1.355	1.355	0.000	0.000	0.000	0.000
156	A	165	GLN	0	0.035	0.015	11.098	0.350	0.350	0.000	0.000	0.000	0.000
157	A	166	ASP	-1	-0.757	-0.862	14.285	-13.798	-13.798	0.000	0.000	0.000	0.000
158	A	167	ARG	1	0.926	0.944	17.612	11.612	11.612	0.000	0.000	0.000	0.000
159	A	168	GLN	0	-0.059	-0.028	20.107	0.343	0.343	0.000	0.000	0.000	0.000
160	A	169	GLY	0	-0.008	0.015	17.794	0.172	0.172	0.000	0.000	0.000	0.000
161	A	170	GLN	0	-0.054	-0.029	16.271	-0.470	-0.470	0.000	0.000	0.000	0.000
162	A	171	ARG	1	0.879	0.912	6.829	25.323	25.323	0.000	0.000	0.000	0.000
163	A	172	GLN	0	-0.036	-0.017	11.993	-0.415	-0.415	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.812	-0.869	6.679	-33.011	-33.011	0.000	0.000	0.000	0.000
165	A	174	LYS	1	0.793	0.904	9.585	21.901	21.901	0.000	0.000	0.000	0.000
166	A	175	VAL	0	-0.014	0.002	8.949	-2.669	-2.669	0.000	0.000	0.000	0.000
167	A	176	HIS	0	-0.020	-0.044	10.047	3.398	3.398	0.000	0.000	0.000	0.000
168	A	177	TYR	0	-0.021	-0.010	10.291	-2.995	-2.995	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.015	0.010	11.169	2.200	2.200	0.000	0.000	0.000	0.000
170	A	179	ASP	-1	-0.771	-0.845	12.142	-20.485	-20.485	0.000	0.000	0.000	0.000
171	A	180	ALA	0	-0.023	-0.012	13.399	0.604	0.604	0.000	0.000	0.000	0.000
172	A	181	THR	0	-0.013	-0.030	15.253	0.007	0.007	0.000	0.000	0.000	0.000
173	A	182	LEU	0	0.004	0.011	13.583	-0.078	-0.078	0.000	0.000	0.000	0.000
174	A	183	TRP	0	0.038	0.005	18.076	0.755	0.755	0.000	0.000	0.000	0.000
175	A	184	ARG	1	0.903	0.929	21.306	11.648	11.648	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.829	-0.909	21.667	-13.214	-13.214	0.000	0.000	0.000	0.000
177	A	186	LEU	0	-0.016	-0.005	16.945	-0.655	-0.655	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.023	-0.006	16.923	-1.053	-1.053	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.776	-0.885	18.391	-13.799	-13.799	0.000	0.000	0.000	0.000
180	A	189	ASN	0	-0.064	-0.036	16.707	0.065	0.065	0.000	0.000	0.000	0.000
181	A	190	MET	0	-0.023	-0.005	11.031	-0.857	-0.857	0.000	0.000	0.000	0.000
182	A	191	LYS	1	0.829	0.902	14.210	13.338	13.338	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.850	-0.917	15.880	-15.617	-15.617	0.000	0.000	0.000	0.000
184	A	193	LEU	0	-0.058	-0.014	9.012	-1.029	-1.029	0.000	0.000	0.000	0.000
185	A	194	ARG	1	0.800	0.880	11.039	20.280	20.280	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.879	0.926	9.972	20.025	20.025	0.000	0.000	0.000	0.000
187	A	196	GLY	0	-0.003	0.000	7.615	1.175	1.175	0.000	0.000	0.000	0.000
188	A	197	ASP	-1	-0.773	-0.853	5.975	-35.469	-35.469	0.000	0.000	0.000	0.000
189	A	198	PRO	0	-0.072	-0.024	2.367	-5.087	-5.091	2.136	-0.593	-1.539	-0.002
190	A	199	VAL	0	0.008	-0.004	3.533	8.880	9.006	0.005	0.081	-0.212	0.000
191	A	200	MET	0	-0.007	-0.009	5.194	-5.719	-5.673	-0.001	-0.001	-0.044	0.000
192	A	201	ILE	0	-0.011	-0.009	7.377	2.898	2.898	0.000	0.000	0.000	0.000
193	A	202	MET	0	0.009	0.006	11.032	-0.915	-0.915	0.000	0.000	0.000	0.000
194	A	203	GLY	0	0.041	0.017	14.103	0.546	0.546	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.788	0.894	17.404	12.781	12.781	0.000	0.000	0.000	0.000
196	A	205	LEU	0	0.016	0.009	18.075	-0.356	-0.356	0.000	0.000	0.000	0.000
197	A	206	VAL	0	0.010	0.023	20.416	0.998	0.998	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.023	0.007	22.165	-0.779	-0.779	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.779	-0.835	21.529	-13.967	-13.967	0.000	0.000	0.000	0.000
200	A	209	GLY	0	-0.002	-0.014	25.123	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	210	TRP	0	-0.004	-0.017	23.724	0.363	0.363	0.000	0.000	0.000	0.000
202	A	211	THR	0	-0.002	-0.013	28.832	0.189	0.189	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.783	-0.853	28.900	-11.187	-11.187	0.000	0.000	0.000	0.000
204	A	213	LYS	1	0.789	0.852	30.636	9.874	9.874	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.870	-0.923	32.938	-9.196	-9.196	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.042	0.031	34.994	0.287	0.287	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.028	-0.008	30.593	-0.244	-0.244	0.000	0.000	0.000	0.000
208	A	217	LYS	1	0.875	0.935	30.881	9.891	9.891	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.838	0.905	24.358	11.994	11.994	0.000	0.000	0.000	0.000
210	A	219	ASN	0	-0.024	-0.045	25.515	0.341	0.341	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.002	0.020	21.151	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	221	THR	0	-0.007	-0.002	20.148	0.159	0.159	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.796	0.890	17.487	15.409	15.409	0.000	0.000	0.000	0.000
214	A	223	VAL	0	0.015	0.004	14.290	0.530	0.530	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.841	-0.909	16.863	-13.752	-13.752	0.000	0.000	0.000	0.000
216	A	225	ALA	0	-0.021	-0.011	15.444	-0.041	-0.041	0.000	0.000	0.000	0.000
217	A	226	THR	0	-0.021	-0.027	17.106	0.593	0.593	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.829	0.891	13.913	20.066	20.066	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.000	-0.007	11.040	-0.959	-0.959	0.000	0.000	0.000	0.000
220	A	229	GLU	-1	-0.793	-0.866	8.837	-21.165	-21.165	0.000	0.000	0.000	0.000
221	A	230	ALA	0	0.031	0.017	7.800	-4.025	-4.025	0.000	0.000	0.000	0.000
222	A	231	LEU	0	-0.042	-0.018	3.036	-1.055	-0.545	0.023	-0.170	-0.364	-0.002
223	A	232	ALA	0	0.008	-0.001	6.202	1.552	1.552	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.879	0.928	5.994	22.390	22.390	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)