FMO DATABASE

FMODB ID: 72Q9K

Calculation Name: 3IEC-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IEC

Chain ID: D

ChEMBL ID:

UniProt ID: P55980

Base Structure: X-ray

Registration Date: 2023-09-19

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4953865.154636
FMO2-HF: Nuclear repulsion	4826045.141899
FMO2-HF: Total energy	-127820.012737
FMO2-MP2: Total energy	-128192.271545

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(D:49:HIS)

Summations of interaction energy for fragment #1(D:49:HIS)

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.
-67.716	-63.836	29.5	-13.604	-19.775	0.043

Interaction energy analysis for fragmet #1(D:49:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.009

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	D	51	GLY	0	0.077	0.044	3.868	0.414	1.826	-0.016	-0.663	-0.733	0.000
4	D	52	ASN	0	0.028	0.021	3.981	-4.956	-4.783	-0.001	-0.063	-0.109	0.000
5	D	53	TYR	0	-0.032	-0.040	3.867	1.937	2.476	0.000	-0.157	-0.382	0.000
6	D	54	ARG	1	0.876	0.937	1.926	-49.895	-49.642	25.003	-11.737	-13.519	0.028
7	D	55	LEU	0	0.024	0.003	2.368	-6.867	-6.349	3.962	-0.665	-3.814	0.018
8	D	56	LEU	0	0.005	0.002	4.097	-0.227	0.126	0.003	-0.014	-0.343	0.001
9	D	57	LYS	1	0.925	0.984	7.158	-1.672	-1.672	0.000	0.000	0.000	0.000
10	D	58	THR	0	-0.040	-0.030	10.534	0.048	0.048	0.000	0.000	0.000	0.000
11	D	59	ILE	0	-0.013	-0.008	11.902	-0.016	-0.016	0.000	0.000	0.000	0.000
12	D	60	GLY	0	0.041	0.040	14.348	-0.098	-0.098	0.000	0.000	0.000	0.000
13	D	61	LYS	1	0.919	0.933	15.101	-0.495	-0.495	0.000	0.000	0.000	0.000
14	D	62	GLY	0	0.080	0.042	17.646	-0.005	-0.005	0.000	0.000	0.000	0.000
15	D	63	ASN	0	0.043	0.032	20.873	-0.020	-0.020	0.000	0.000	0.000	0.000
16	D	64	PHE	0	-0.040	-0.015	21.256	-0.016	-0.016	0.000	0.000	0.000	0.000
17	D	65	ALA	0	0.009	0.019	17.621	-0.052	-0.052	0.000	0.000	0.000	0.000
18	D	66	LYS	1	0.906	0.963	11.970	0.000	0.000	0.000	0.000	0.000	0.000
19	D	67	VAL	0	0.038	0.017	12.647	-0.108	-0.108	0.000	0.000	0.000	0.000
20	D	68	LYS	1	0.847	0.912	6.605	-2.020	-2.020	0.000	0.000	0.000	0.000
21	D	69	LEU	0	0.055	0.041	10.168	-0.279	-0.279	0.000	0.000	0.000	0.000
22	D	70	ALA	0	-0.040	-0.024	5.607	0.982	0.982	0.000	0.000	0.000	0.000
23	D	71	ARG	1	0.965	0.986	6.256	-3.566	-3.566	0.000	0.000	0.000	0.000
24	D	72	HIS	0	0.085	0.063	5.900	-0.423	-0.423	0.000	0.000	0.000	0.000
25	D	73	ILE	0	-0.061	-0.052	2.404	-0.190	0.442	0.549	-0.305	-0.875	-0.004
26	D	74	LEU	0	0.023	0.026	5.579	0.783	0.783	0.000	0.000	0.000	0.000
27	D	75	THR	0	0.029	-0.004	9.132	0.458	0.458	0.000	0.000	0.000	0.000
28	D	76	GLY	0	-0.025	-0.006	9.234	0.239	0.239	0.000	0.000	0.000	0.000
29	D	77	LYS	1	0.883	0.951	10.212	0.368	0.368	0.000	0.000	0.000	0.000
30	D	78	GLU	-1	-0.906	-0.969	10.618	1.309	1.309	0.000	0.000	0.000	0.000
31	D	79	VAL	0	-0.027	-0.010	9.239	-0.235	-0.235	0.000	0.000	0.000	0.000
32	D	80	ALA	0	0.018	0.012	10.627	0.351	0.351	0.000	0.000	0.000	0.000
33	D	81	VAL	0	-0.004	-0.009	7.417	-0.283	-0.283	0.000	0.000	0.000	0.000
34	D	82	LYS	1	0.813	0.889	10.720	0.532	0.532	0.000	0.000	0.000	0.000
35	D	83	ILE	0	-0.042	-0.026	8.155	-0.192	-0.192	0.000	0.000	0.000	0.000
36	D	84	ILE	0	0.013	-0.004	12.149	0.151	0.151	0.000	0.000	0.000	0.000
37	D	85	ASP	-1	-0.800	-0.862	15.097	-0.758	-0.758	0.000	0.000	0.000	0.000
38	D	86	LYS	1	0.841	0.879	15.822	1.145	1.145	0.000	0.000	0.000	0.000
39	D	87	THR	0	-0.081	-0.059	17.555	0.068	0.068	0.000	0.000	0.000	0.000
40	D	88	GLN	0	-0.049	-0.032	18.079	0.092	0.092	0.000	0.000	0.000	0.000
41	D	89	LEU	0	-0.055	-0.001	19.971	0.052	0.052	0.000	0.000	0.000	0.000
42	D	90	ASN	0	0.067	0.042	23.421	-0.021	-0.021	0.000	0.000	0.000	0.000
43	D	91	SER	0	0.063	0.018	26.521	-0.020	-0.020	0.000	0.000	0.000	0.000
44	D	92	SER	0	-0.004	-0.014	28.345	-0.003	-0.003	0.000	0.000	0.000	0.000
45	D	93	SER	0	-0.036	-0.025	24.635	0.018	0.018	0.000	0.000	0.000	0.000
46	D	94	LEU	0	0.048	0.023	21.814	-0.012	-0.012	0.000	0.000	0.000	0.000
47	D	95	GLN	0	0.018	0.029	24.605	-0.012	-0.012	0.000	0.000	0.000	0.000
48	D	96	LYS	1	0.954	0.972	26.517	0.229	0.229	0.000	0.000	0.000	0.000
49	D	97	LEU	0	0.045	0.040	18.882	0.005	0.005	0.000	0.000	0.000	0.000
50	D	98	PHE	0	0.015	-0.009	20.988	-0.016	-0.016	0.000	0.000	0.000	0.000
51	D	99	ARG	1	0.827	0.905	23.654	0.284	0.284	0.000	0.000	0.000	0.000
52	D	100	GLU	-1	-0.807	-0.889	20.184	-0.376	-0.376	0.000	0.000	0.000	0.000
53	D	101	VAL	0	0.024	0.004	18.784	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	102	ARG	1	0.809	0.873	21.346	0.359	0.359	0.000	0.000	0.000	0.000
55	D	103	ILE	0	0.013	0.008	24.536	0.011	0.011	0.000	0.000	0.000	0.000
56	D	104	MET	0	-0.020	-0.016	18.819	0.023	0.023	0.000	0.000	0.000	0.000
57	D	105	LYS	1	0.790	0.901	19.757	0.799	0.799	0.000	0.000	0.000	0.000
58	D	106	VAL	0	-0.012	0.014	22.649	0.005	0.005	0.000	0.000	0.000	0.000
59	D	107	LEU	0	-0.016	0.010	24.896	0.033	0.033	0.000	0.000	0.000	0.000
60	D	108	ASN	0	-0.018	-0.024	24.197	-0.043	-0.043	0.000	0.000	0.000	0.000
61	D	109	HIS	0	0.053	0.035	26.035	0.014	0.014	0.000	0.000	0.000	0.000
62	D	110	PRO	0	0.037	0.025	25.921	-0.007	-0.007	0.000	0.000	0.000	0.000
63	D	111	ASN	0	-0.028	-0.018	25.923	0.015	0.015	0.000	0.000	0.000	0.000
64	D	112	ILE	0	-0.035	-0.013	23.707	0.012	0.012	0.000	0.000	0.000	0.000
65	D	113	VAL	0	-0.006	-0.001	18.608	-0.005	-0.005	0.000	0.000	0.000	0.000
66	D	114	LYS	1	0.871	0.956	19.565	0.410	0.410	0.000	0.000	0.000	0.000
67	D	115	LEU	0	0.001	-0.002	15.988	-0.018	-0.018	0.000	0.000	0.000	0.000
68	D	116	PHE	0	0.010	-0.011	13.664	0.016	0.016	0.000	0.000	0.000	0.000
69	D	117	GLU	-1	-0.804	-0.905	10.328	-2.974	-2.974	0.000	0.000	0.000	0.000
70	D	118	VAL	0	-0.023	-0.014	13.809	0.135	0.135	0.000	0.000	0.000	0.000
71	D	119	ILE	0	-0.016	0.002	8.239	-0.124	-0.124	0.000	0.000	0.000	0.000
72	D	120	GLU	-1	-0.769	-0.882	12.173	-1.047	-1.047	0.000	0.000	0.000	0.000
73	D	121	THR	0	-0.053	-0.041	10.797	-0.237	-0.237	0.000	0.000	0.000	0.000
74	D	122	GLU	-1	-0.858	-0.930	14.104	-0.966	-0.966	0.000	0.000	0.000	0.000
75	D	123	LYS	1	0.884	0.938	14.296	1.239	1.239	0.000	0.000	0.000	0.000
76	D	124	THR	0	-0.014	-0.002	10.956	0.169	0.169	0.000	0.000	0.000	0.000
77	D	125	LEU	0	0.013	0.036	13.718	-0.184	-0.184	0.000	0.000	0.000	0.000
78	D	126	TYR	0	-0.002	-0.019	7.858	0.078	0.078	0.000	0.000	0.000	0.000
79	D	127	LEU	0	-0.002	0.009	11.517	-0.142	-0.142	0.000	0.000	0.000	0.000
80	D	128	VAL	0	0.008	0.008	9.251	0.217	0.217	0.000	0.000	0.000	0.000
81	D	129	MET	0	-0.002	-0.005	11.940	0.008	0.008	0.000	0.000	0.000	0.000
82	D	130	GLU	-1	-0.744	-0.850	14.099	0.012	0.012	0.000	0.000	0.000	0.000
83	D	131	TYR	0	0.000	-0.015	14.216	0.079	0.079	0.000	0.000	0.000	0.000
84	D	132	ALA	0	0.014	0.017	16.185	0.028	0.028	0.000	0.000	0.000	0.000
85	D	133	SER	0	-0.057	-0.039	18.354	0.002	0.002	0.000	0.000	0.000	0.000
86	D	134	GLY	0	0.017	0.015	19.637	0.048	0.048	0.000	0.000	0.000	0.000
87	D	135	GLY	0	-0.020	0.002	21.953	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	136	GLU	-1	-0.875	-0.958	23.037	0.077	0.077	0.000	0.000	0.000	0.000
89	D	137	VAL	0	0.006	-0.011	25.500	0.015	0.015	0.000	0.000	0.000	0.000
90	D	138	PHE	0	-0.029	-0.008	28.265	-0.002	-0.002	0.000	0.000	0.000	0.000
91	D	139	ASP	-1	-0.858	-0.935	25.335	0.224	0.224	0.000	0.000	0.000	0.000
92	D	140	TYR	0	-0.047	-0.043	28.650	0.011	0.011	0.000	0.000	0.000	0.000
93	D	141	LEU	0	-0.027	-0.008	30.249	-0.003	-0.003	0.000	0.000	0.000	0.000
94	D	142	VAL	0	-0.024	-0.015	31.165	0.000	0.000	0.000	0.000	0.000	0.000
95	D	143	ALA	0	-0.051	-0.018	30.536	0.003	0.003	0.000	0.000	0.000	0.000
96	D	144	HIS	0	-0.068	-0.037	31.283	0.016	0.016	0.000	0.000	0.000	0.000
97	D	145	GLY	0	-0.026	0.009	35.794	-0.009	-0.009	0.000	0.000	0.000	0.000
98	D	146	TRP	0	-0.061	-0.043	37.699	-0.007	-0.007	0.000	0.000	0.000	0.000
99	D	147	MET	0	0.008	0.035	32.727	0.002	0.002	0.000	0.000	0.000	0.000
100	D	148	LYS	1	0.979	0.981	38.287	-0.113	-0.113	0.000	0.000	0.000	0.000
101	D	149	GLU	-1	-0.702	-0.828	40.561	0.033	0.033	0.000	0.000	0.000	0.000
102	D	150	LYN	0	0.027	0.037	41.720	-0.007	-0.007	0.000	0.000	0.000	0.000
103	D	151	GLU	-1	-0.783	-0.867	34.908	0.113	0.113	0.000	0.000	0.000	0.000
104	D	152	ALA	0	0.015	0.000	36.682	-0.002	-0.002	0.000	0.000	0.000	0.000
105	D	153	ARG	1	0.854	0.900	37.406	-0.034	-0.034	0.000	0.000	0.000	0.000
106	D	154	ALA	0	0.014	0.016	35.820	-0.009	-0.009	0.000	0.000	0.000	0.000
107	D	155	LYS	1	0.894	0.939	31.404	-0.123	-0.123	0.000	0.000	0.000	0.000
108	D	156	PHE	0	0.016	-0.015	33.684	-0.015	-0.015	0.000	0.000	0.000	0.000
109	D	157	ARG	1	0.816	0.896	36.143	-0.012	-0.012	0.000	0.000	0.000	0.000
110	D	158	GLN	0	0.023	0.007	30.824	-0.007	-0.007	0.000	0.000	0.000	0.000
111	D	159	ILE	0	-0.009	-0.002	31.596	-0.017	-0.017	0.000	0.000	0.000	0.000
112	D	160	VAL	0	0.022	0.003	33.029	-0.017	-0.017	0.000	0.000	0.000	0.000
113	D	161	SER	0	0.010	0.012	33.729	-0.017	-0.017	0.000	0.000	0.000	0.000
114	D	162	ALA	0	0.029	0.018	29.590	-0.015	-0.015	0.000	0.000	0.000	0.000
115	D	163	VAL	0	0.025	0.001	31.531	-0.021	-0.021	0.000	0.000	0.000	0.000
116	D	164	GLN	0	0.048	0.025	33.260	-0.015	-0.015	0.000	0.000	0.000	0.000
117	D	165	TYR	0	-0.028	-0.029	28.438	-0.012	-0.012	0.000	0.000	0.000	0.000
118	D	166	CYS	0	-0.041	-0.020	30.150	-0.020	-0.020	0.000	0.000	0.000	0.000
119	D	167	HIS	0	-0.061	-0.051	32.300	-0.005	-0.005	0.000	0.000	0.000	0.000
120	D	168	GLN	0	-0.093	-0.053	35.366	-0.009	-0.009	0.000	0.000	0.000	0.000
121	D	169	LYS	1	0.756	0.866	28.933	0.269	0.269	0.000	0.000	0.000	0.000
122	D	170	PHE	0	-0.039	-0.010	33.196	-0.013	-0.013	0.000	0.000	0.000	0.000
123	D	171	ILE	0	0.003	-0.003	28.801	-0.011	-0.011	0.000	0.000	0.000	0.000
124	D	172	VAL	0	-0.033	-0.014	32.709	0.017	0.017	0.000	0.000	0.000	0.000
125	D	173	HIS	0	0.000	-0.011	26.810	-0.008	-0.008	0.000	0.000	0.000	0.000
126	D	174	ARG	1	0.819	0.888	30.528	0.166	0.166	0.000	0.000	0.000	0.000
127	D	175	ASP	-1	-0.752	-0.833	28.789	-0.066	-0.066	0.000	0.000	0.000	0.000
128	D	176	LEU	0	0.009	0.019	30.011	0.011	0.011	0.000	0.000	0.000	0.000
129	D	177	LYS	1	0.804	0.887	27.804	0.042	0.042	0.000	0.000	0.000	0.000
130	D	178	ALA	0	0.030	0.007	30.035	-0.001	-0.001	0.000	0.000	0.000	0.000
131	D	179	GLU	-1	-0.775	-0.889	26.801	0.032	0.032	0.000	0.000	0.000	0.000
132	D	180	ASN	0	-0.083	-0.054	25.342	0.017	0.017	0.000	0.000	0.000	0.000
133	D	181	LEU	0	-0.038	-0.007	25.868	-0.023	-0.023	0.000	0.000	0.000	0.000
134	D	182	LEU	0	0.020	0.015	20.527	0.025	0.025	0.000	0.000	0.000	0.000
135	D	183	LEU	0	0.006	0.009	24.089	-0.027	-0.027	0.000	0.000	0.000	0.000
136	D	184	ASP	-1	-0.822	-0.916	22.262	0.133	0.133	0.000	0.000	0.000	0.000
137	D	185	ALA	0	-0.008	-0.015	21.796	0.015	0.015	0.000	0.000	0.000	0.000
138	D	186	ASP	-1	-0.931	-0.954	23.638	0.202	0.202	0.000	0.000	0.000	0.000
139	D	187	MET	0	-0.085	-0.033	26.112	-0.021	-0.021	0.000	0.000	0.000	0.000
140	D	188	ASN	0	-0.001	0.008	27.032	-0.035	-0.035	0.000	0.000	0.000	0.000
141	D	189	ILE	0	-0.022	-0.019	26.734	0.011	0.011	0.000	0.000	0.000	0.000
142	D	190	LYS	1	0.787	0.886	22.577	0.014	0.014	0.000	0.000	0.000	0.000
143	D	191	ILE	0	0.002	0.000	24.466	0.012	0.012	0.000	0.000	0.000	0.000
144	D	192	ALA	0	0.009	0.007	21.289	-0.026	-0.026	0.000	0.000	0.000	0.000
145	D	193	ASP	-1	-0.825	-0.902	21.615	-0.242	-0.242	0.000	0.000	0.000	0.000
146	D	194	PHE	0	0.070	0.015	23.150	0.012	0.012	0.000	0.000	0.000	0.000
147	D	195	GLY	0	0.017	0.019	24.537	-0.019	-0.019	0.000	0.000	0.000	0.000
148	D	196	PHE	0	-0.085	-0.050	25.207	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	197	SER	0	-0.031	-0.009	27.839	0.006	0.006	0.000	0.000	0.000	0.000
150	D	198	ASN	0	-0.068	-0.055	29.627	-0.023	-0.023	0.000	0.000	0.000	0.000
151	D	199	GLU	-1	-0.723	-0.813	29.530	-0.306	-0.306	0.000	0.000	0.000	0.000
152	D	200	PHE	0	-0.032	-0.006	33.153	0.007	0.007	0.000	0.000	0.000	0.000
153	D	201	THR	0	0.038	0.012	36.978	-0.005	-0.005	0.000	0.000	0.000	0.000
154	D	202	PHE	0	0.042	0.005	40.263	0.003	0.003	0.000	0.000	0.000	0.000
155	D	203	GLY	0	0.005	0.024	43.477	0.007	0.007	0.000	0.000	0.000	0.000
156	D	204	ASN	0	-0.092	-0.050	41.586	0.005	0.005	0.000	0.000	0.000	0.000
157	D	205	LYS	1	0.846	0.919	41.589	0.101	0.101	0.000	0.000	0.000	0.000
158	D	206	LEU	0	-0.037	-0.008	36.665	-0.010	-0.010	0.000	0.000	0.000	0.000
159	D	207	ASP	-1	-0.762	-0.880	39.507	-0.123	-0.123	0.000	0.000	0.000	0.000
160	D	208	THR	0	-0.065	-0.026	33.923	-0.003	-0.003	0.000	0.000	0.000	0.000
161	D	209	PHE	0	-0.004	0.018	37.127	0.002	0.002	0.000	0.000	0.000	0.000
162	D	210	CYS	0	-0.064	-0.023	32.965	0.001	0.001	0.000	0.000	0.000	0.000
163	D	211	GLY	0	0.099	0.042	33.056	-0.004	-0.004	0.000	0.000	0.000	0.000
164	D	212	SER	0	-0.044	-0.047	31.120	0.007	0.007	0.000	0.000	0.000	0.000
165	D	213	PRO	0	-0.030	-0.023	33.516	0.005	0.005	0.000	0.000	0.000	0.000
166	D	214	PRO	0	0.046	0.014	35.510	-0.004	-0.004	0.000	0.000	0.000	0.000
167	D	215	TYR	0	0.006	-0.008	32.687	0.002	0.002	0.000	0.000	0.000	0.000
168	D	216	ALA	0	-0.044	0.012	37.089	-0.008	-0.008	0.000	0.000	0.000	0.000
169	D	217	ALA	0	0.078	0.031	38.251	0.007	0.007	0.000	0.000	0.000	0.000
170	D	218	PRO	0	0.052	0.024	41.261	-0.004	-0.004	0.000	0.000	0.000	0.000
171	D	219	GLU	-1	-0.778	-0.881	42.700	-0.073	-0.073	0.000	0.000	0.000	0.000
172	D	220	LEU	0	0.012	0.017	37.917	-0.004	-0.004	0.000	0.000	0.000	0.000
173	D	221	PHE	0	-0.014	0.000	40.402	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	222	GLN	0	-0.070	-0.040	43.343	0.003	0.003	0.000	0.000	0.000	0.000
175	D	223	GLY	0	0.024	0.027	43.723	0.000	0.000	0.000	0.000	0.000	0.000
176	D	224	LYS	1	0.866	0.933	44.793	0.062	0.062	0.000	0.000	0.000	0.000
177	D	225	LYS	1	0.852	0.900	43.812	0.124	0.124	0.000	0.000	0.000	0.000
178	D	226	TYR	0	0.014	0.007	37.253	0.002	0.002	0.000	0.000	0.000	0.000
179	D	227	ASP	-1	-0.871	-0.943	42.490	-0.113	-0.113	0.000	0.000	0.000	0.000
180	D	228	GLY	0	0.009	-0.012	38.609	-0.012	-0.012	0.000	0.000	0.000	0.000
181	D	229	PRO	0	0.029	0.023	37.787	0.005	0.005	0.000	0.000	0.000	0.000
182	D	230	GLU	-1	-0.721	-0.873	38.857	-0.097	-0.097	0.000	0.000	0.000	0.000
183	D	231	VAL	0	-0.025	0.002	37.105	0.011	0.011	0.000	0.000	0.000	0.000
184	D	232	ASP	-1	-0.721	-0.848	34.455	-0.114	-0.114	0.000	0.000	0.000	0.000
185	D	233	VAL	0	-0.026	-0.006	36.848	0.011	0.011	0.000	0.000	0.000	0.000
186	D	234	TRP	0	-0.007	0.006	39.913	0.010	0.010	0.000	0.000	0.000	0.000
187	D	235	SER	0	-0.007	-0.023	35.610	0.005	0.005	0.000	0.000	0.000	0.000
188	D	236	LEU	0	0.007	0.003	34.746	0.010	0.010	0.000	0.000	0.000	0.000
189	D	237	GLY	0	0.025	0.013	37.781	0.010	0.010	0.000	0.000	0.000	0.000
190	D	238	VAL	0	-0.028	-0.016	38.053	0.009	0.009	0.000	0.000	0.000	0.000
191	D	239	ILE	0	-0.008	0.013	33.174	0.010	0.010	0.000	0.000	0.000	0.000
192	D	240	LEU	0	-0.006	0.008	36.846	0.011	0.011	0.000	0.000	0.000	0.000
193	D	241	TYR	0	-0.033	-0.042	39.485	0.009	0.009	0.000	0.000	0.000	0.000
194	D	242	THR	0	0.000	-0.019	36.100	0.006	0.006	0.000	0.000	0.000	0.000
195	D	243	LEU	0	-0.044	-0.018	33.863	0.011	0.011	0.000	0.000	0.000	0.000
196	D	244	VAL	0	-0.009	-0.007	37.567	0.010	0.010	0.000	0.000	0.000	0.000
197	D	245	SER	0	-0.042	-0.022	40.970	0.005	0.005	0.000	0.000	0.000	0.000
198	D	246	GLY	0	0.049	0.037	37.844	0.004	0.004	0.000	0.000	0.000	0.000
199	D	247	SER	0	-0.083	-0.040	38.297	0.002	0.002	0.000	0.000	0.000	0.000
200	D	248	LEU	0	0.043	0.015	36.342	-0.006	-0.006	0.000	0.000	0.000	0.000
201	D	249	PRO	0	-0.048	-0.005	40.153	0.001	0.001	0.000	0.000	0.000	0.000
202	D	250	PHE	0	-0.022	-0.043	42.089	-0.003	-0.003	0.000	0.000	0.000	0.000
203	D	251	ASP	-1	-0.788	-0.904	38.765	0.013	0.013	0.000	0.000	0.000	0.000
204	D	252	GLY	0	-0.074	-0.040	41.947	-0.001	-0.001	0.000	0.000	0.000	0.000
205	D	253	GLN	0	0.044	0.045	42.042	-0.001	-0.001	0.000	0.000	0.000	0.000
206	D	254	ASN	0	0.008	-0.009	41.586	-0.006	-0.006	0.000	0.000	0.000	0.000
207	D	255	LEU	0	0.081	0.017	37.402	-0.002	-0.002	0.000	0.000	0.000	0.000
208	D	256	LYS	1	0.904	0.955	41.557	0.035	0.035	0.000	0.000	0.000	0.000
209	D	257	GLU	-1	-0.747	-0.845	45.259	0.010	0.010	0.000	0.000	0.000	0.000
210	D	258	LEU	0	0.008	0.021	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
211	D	259	ARG	1	0.865	0.924	43.791	0.049	0.049	0.000	0.000	0.000	0.000
212	D	260	GLU	-1	-0.852	-0.918	44.821	-0.017	-0.017	0.000	0.000	0.000	0.000
213	D	261	ARG	1	0.769	0.863	46.035	-0.009	-0.009	0.000	0.000	0.000	0.000
214	D	262	VAL	0	0.030	0.026	42.239	0.000	0.000	0.000	0.000	0.000	0.000
215	D	263	LEU	0	-0.038	-0.028	45.620	-0.003	-0.003	0.000	0.000	0.000	0.000
216	D	264	ARG	1	0.810	0.894	48.395	0.013	0.013	0.000	0.000	0.000	0.000
217	D	265	GLY	0	0.010	0.016	48.322	0.001	0.001	0.000	0.000	0.000	0.000
218	D	266	LYS	1	0.838	0.917	49.404	0.017	0.017	0.000	0.000	0.000	0.000
219	D	267	TYR	0	0.082	0.043	46.682	0.002	0.002	0.000	0.000	0.000	0.000
220	D	268	ARG	1	0.953	0.978	48.238	-0.031	-0.031	0.000	0.000	0.000	0.000
221	D	269	ILE	0	0.070	0.039	48.287	0.003	0.003	0.000	0.000	0.000	0.000
222	D	270	PRO	0	0.003	0.009	46.113	0.001	0.001	0.000	0.000	0.000	0.000
223	D	271	PHE	0	-0.020	-0.022	49.372	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	272	TYR	0	0.017	0.015	44.230	-0.002	-0.002	0.000	0.000	0.000	0.000
225	D	273	MET	0	-0.048	0.000	45.175	0.000	0.000	0.000	0.000	0.000	0.000
226	D	274	SER	0	-0.018	-0.040	47.753	-0.004	-0.004	0.000	0.000	0.000	0.000
227	D	275	THR	0	0.044	-0.001	49.898	-0.002	-0.002	0.000	0.000	0.000	0.000
228	D	276	ASP	-1	-0.851	-0.908	49.331	0.006	0.006	0.000	0.000	0.000	0.000
229	D	277	CYS	0	-0.025	-0.001	45.010	-0.006	-0.006	0.000	0.000	0.000	0.000
230	D	278	GLU	-1	-0.827	-0.910	47.029	0.004	0.004	0.000	0.000	0.000	0.000
231	D	279	ASN	0	-0.021	-0.026	49.488	-0.006	-0.006	0.000	0.000	0.000	0.000
232	D	280	LEU	0	0.009	0.020	43.223	-0.006	-0.006	0.000	0.000	0.000	0.000
233	D	281	LEU	0	0.040	0.022	43.263	-0.007	-0.007	0.000	0.000	0.000	0.000
234	D	282	LYS	1	0.754	0.864	46.201	-0.003	-0.003	0.000	0.000	0.000	0.000
235	D	283	LYS	1	0.836	0.917	46.924	0.015	0.015	0.000	0.000	0.000	0.000
236	D	284	PHE	0	0.041	0.021	40.758	-0.006	-0.006	0.000	0.000	0.000	0.000
237	D	285	LEU	0	-0.036	-0.013	42.393	-0.006	-0.006	0.000	0.000	0.000	0.000
238	D	286	ILE	0	-0.035	-0.015	45.789	0.003	0.003	0.000	0.000	0.000	0.000
239	D	287	LEU	0	-0.004	-0.015	47.258	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	288	ASN	0	-0.043	-0.018	48.549	-0.007	-0.007	0.000	0.000	0.000	0.000
241	D	289	PRO	0	0.076	0.019	45.138	0.002	0.002	0.000	0.000	0.000	0.000
242	D	290	SER	0	0.003	0.009	46.855	-0.001	-0.001	0.000	0.000	0.000	0.000
243	D	291	LYS	1	0.885	0.938	49.067	0.050	0.050	0.000	0.000	0.000	0.000
244	D	292	ARG	1	0.711	0.848	42.269	0.069	0.069	0.000	0.000	0.000	0.000
245	D	293	GLY	0	0.010	0.017	46.503	-0.005	-0.005	0.000	0.000	0.000	0.000
246	D	294	THR	0	0.016	-0.024	42.943	-0.002	-0.002	0.000	0.000	0.000	0.000
247	D	295	LEU	0	0.048	0.011	37.250	0.006	0.006	0.000	0.000	0.000	0.000
248	D	296	GLU	-1	-0.861	-0.924	41.197	-0.071	-0.071	0.000	0.000	0.000	0.000
249	D	297	GLN	0	-0.004	0.027	42.743	0.001	0.001	0.000	0.000	0.000	0.000
250	D	298	ILE	0	-0.008	-0.006	42.966	0.005	0.005	0.000	0.000	0.000	0.000
251	D	299	MET	0	-0.032	0.010	37.924	0.004	0.004	0.000	0.000	0.000	0.000
252	D	300	LYS	1	0.900	0.951	42.962	0.063	0.063	0.000	0.000	0.000	0.000
253	D	301	ASP	-1	-0.869	-0.919	45.766	-0.008	-0.008	0.000	0.000	0.000	0.000
254	D	302	ARG	1	0.931	0.943	46.602	-0.004	-0.004	0.000	0.000	0.000	0.000
255	D	303	TRP	0	-0.002	-0.021	40.624	0.002	0.002	0.000	0.000	0.000	0.000
256	D	304	MET	0	-0.052	-0.014	39.150	0.007	0.007	0.000	0.000	0.000	0.000
257	D	305	ASN	0	0.001	-0.012	42.477	0.000	0.000	0.000	0.000	0.000	0.000
258	D	306	VAL	0	-0.008	0.016	45.042	0.001	0.001	0.000	0.000	0.000	0.000
259	D	307	GLY	0	-0.060	-0.037	44.990	0.005	0.005	0.000	0.000	0.000	0.000
260	D	308	HIS	0	-0.076	-0.050	39.641	0.009	0.009	0.000	0.000	0.000	0.000
261	D	309	GLU	-1	-0.865	-0.930	44.708	0.011	0.011	0.000	0.000	0.000	0.000
262	D	310	ASP	-1	-0.919	-0.945	46.450	0.002	0.002	0.000	0.000	0.000	0.000
263	D	311	ASP	-1	-0.910	-0.948	40.815	-0.001	-0.001	0.000	0.000	0.000	0.000
264	D	312	GLU	-1	-0.875	-0.930	42.819	-0.035	-0.035	0.000	0.000	0.000	0.000
265	D	313	LEU	0	-0.047	-0.012	37.471	-0.005	-0.005	0.000	0.000	0.000	0.000
266	D	314	LYS	1	0.909	0.941	39.677	0.080	0.080	0.000	0.000	0.000	0.000
267	D	315	PRO	0	-0.008	-0.015	38.571	-0.002	-0.002	0.000	0.000	0.000	0.000
268	D	316	TYR	0	-0.012	-0.011	29.293	0.008	0.008	0.000	0.000	0.000	0.000
269	D	317	VAL	0	-0.007	-0.010	34.979	-0.003	-0.003	0.000	0.000	0.000	0.000
270	D	318	GLU	-1	-0.765	-0.841	29.850	-0.259	-0.259	0.000	0.000	0.000	0.000
271	D	319	PRO	0	-0.017	0.003	28.942	0.003	0.003	0.000	0.000	0.000	0.000
272	D	320	LEU	0	0.027	0.000	30.514	-0.021	-0.021	0.000	0.000	0.000	0.000
273	D	321	PRO	0	0.007	0.005	28.213	-0.002	-0.002	0.000	0.000	0.000	0.000
274	D	322	ASP	-1	-0.778	-0.896	26.672	-0.308	-0.308	0.000	0.000	0.000	0.000
275	D	323	TYR	0	-0.060	-0.032	24.803	-0.028	-0.028	0.000	0.000	0.000	0.000
276	D	324	LYS	1	0.904	0.936	25.217	0.318	0.318	0.000	0.000	0.000	0.000
277	D	325	ASP	-1	-0.718	-0.832	24.132	-0.232	-0.232	0.000	0.000	0.000	0.000
278	D	326	PRO	0	0.029	0.017	24.639	-0.036	-0.036	0.000	0.000	0.000	0.000
279	D	327	ARG	1	0.864	0.942	20.644	0.204	0.204	0.000	0.000	0.000	0.000
280	D	328	ARG	1	0.785	0.887	20.061	0.364	0.364	0.000	0.000	0.000	0.000
281	D	329	THR	0	-0.009	-0.022	20.043	-0.073	-0.073	0.000	0.000	0.000	0.000
282	D	330	GLU	-1	-0.812	-0.907	21.312	-0.367	-0.367	0.000	0.000	0.000	0.000
283	D	331	LEU	0	-0.044	-0.003	17.945	0.006	0.006	0.000	0.000	0.000	0.000
284	D	332	MET	0	-0.047	-0.023	15.540	-0.025	-0.025	0.000	0.000	0.000	0.000
285	D	333	VAL	0	0.022	0.012	17.475	-0.073	-0.073	0.000	0.000	0.000	0.000
286	D	334	SER	0	-0.085	-0.053	18.404	0.015	0.015	0.000	0.000	0.000	0.000
287	D	335	MET	0	-0.108	-0.041	13.121	-0.053	-0.053	0.000	0.000	0.000	0.000
288	D	336	GLY	0	-0.001	0.010	14.480	-0.107	-0.107	0.000	0.000	0.000	0.000
289	D	337	TYR	0	-0.105	-0.060	11.927	0.001	0.001	0.000	0.000	0.000	0.000
290	D	338	THR	0	-0.020	-0.047	18.030	0.125	0.125	0.000	0.000	0.000	0.000
291	D	339	ARG	1	0.902	0.924	21.200	0.307	0.307	0.000	0.000	0.000	0.000
292	D	340	GLU	-1	-0.897	-0.953	23.748	-0.464	-0.464	0.000	0.000	0.000	0.000
293	D	341	GLU	-1	-0.777	-0.858	17.791	-0.989	-0.989	0.000	0.000	0.000	0.000
294	D	342	ILE	0	0.020	0.026	19.083	-0.058	-0.058	0.000	0.000	0.000	0.000
295	D	343	GLN	0	0.033	0.019	21.091	0.035	0.035	0.000	0.000	0.000	0.000
296	D	344	ASP	-1	-0.827	-0.879	22.765	-0.710	-0.710	0.000	0.000	0.000	0.000
297	D	345	SER	0	-0.003	-0.019	18.932	-0.043	-0.043	0.000	0.000	0.000	0.000
298	D	346	LEU	0	-0.034	0.004	20.207	-0.011	-0.011	0.000	0.000	0.000	0.000
299	D	347	VAL	0	0.008	0.005	22.787	0.035	0.035	0.000	0.000	0.000	0.000
300	D	348	GLY	0	-0.019	0.001	24.643	0.031	0.031	0.000	0.000	0.000	0.000
301	D	349	GLN	0	-0.043	-0.040	22.749	-0.030	-0.030	0.000	0.000	0.000	0.000
302	D	350	ARG	1	0.865	0.903	19.290	0.747	0.747	0.000	0.000	0.000	0.000
303	D	351	TYR	0	-0.055	-0.055	16.849	-0.030	-0.030	0.000	0.000	0.000	0.000
304	D	352	ASN	0	0.057	0.022	14.591	-0.063	-0.063	0.000	0.000	0.000	0.000
305	D	353	GLU	-1	-0.780	-0.883	10.266	-2.015	-2.015	0.000	0.000	0.000	0.000
306	D	354	VAL	0	0.014	0.039	12.186	0.110	0.110	0.000	0.000	0.000	0.000
307	D	355	MET	0	-0.021	0.025	15.161	0.133	0.133	0.000	0.000	0.000	0.000
308	D	356	ALA	0	0.006	0.003	12.511	0.148	0.148	0.000	0.000	0.000	0.000
309	D	357	THR	0	-0.031	-0.033	12.209	0.086	0.086	0.000	0.000	0.000	0.000
310	D	358	TYR	0	0.048	-0.007	13.887	0.181	0.181	0.000	0.000	0.000	0.000
311	D	359	LEU	0	-0.044	-0.018	16.761	0.137	0.137	0.000	0.000	0.000	0.000
312	D	360	LEU	0	0.009	0.009	11.777	0.149	0.149	0.000	0.000	0.000	0.000
313	D	361	LEU	0	-0.029	-0.019	15.398	0.154	0.154	0.000	0.000	0.000	0.000
314	D	362	GLY	0	-0.029	-0.014	17.355	0.073	0.073	0.000	0.000	0.000	0.000
315	D	363	TYR	0	-0.089	-0.047	17.720	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:49:HIS)