FMO DATABASE

FMODB ID: MV45Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4941809.532446
FMO2-HF: Nuclear repulsion	4813990.284172
FMO2-HF: Total energy	-127819.248275
FMO2-MP2: Total energy	-128191.435106

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.
-57.365	-46.922	14.609	-10.674	-14.38	0.041

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 : -0.024

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	0.094	0.055	3.859	0.098	2.526	-0.024	-1.342	-1.062	-0.003
4	D	52	ASN	0	-0.001	-0.001	3.670	-5.638	-5.292	0.000	-0.172	-0.174	-0.001
5	D	53	TYR	0	-0.022	-0.033	4.101	1.503	1.961	-0.001	-0.114	-0.344	0.000
6	D	54	ARG	1	0.885	0.953	2.079	-40.758	-36.282	13.164	-7.956	-9.684	0.041
7	D	55	LEU	0	0.019	0.004	2.735	-5.255	-3.154	0.375	-0.659	-1.818	0.009
8	D	56	LEU	0	-0.002	-0.007	4.744	0.489	0.703	-0.001	-0.016	-0.197	0.000
9	D	57	LYS	1	0.949	0.992	7.816	-1.489	-1.489	0.000	0.000	0.000	0.000
10	D	58	THR	0	-0.051	-0.042	10.918	0.023	0.023	0.000	0.000	0.000	0.000
11	D	59	ILE	0	0.008	0.005	12.523	0.013	0.013	0.000	0.000	0.000	0.000
12	D	60	GLY	0	0.042	0.041	15.103	-0.085	-0.085	0.000	0.000	0.000	0.000
13	D	61	LYS	1	0.919	0.942	15.738	-0.474	-0.474	0.000	0.000	0.000	0.000
14	D	62	GLY	0	0.074	0.038	18.180	-0.006	-0.006	0.000	0.000	0.000	0.000
15	D	63	ASN	0	0.034	0.026	21.486	-0.012	-0.012	0.000	0.000	0.000	0.000
16	D	64	PHE	0	-0.017	-0.011	21.471	-0.019	-0.019	0.000	0.000	0.000	0.000
17	D	65	ALA	0	0.011	0.027	17.702	-0.045	-0.045	0.000	0.000	0.000	0.000
18	D	66	LYS	1	0.923	0.963	12.027	-0.076	-0.076	0.000	0.000	0.000	0.000
19	D	67	VAL	0	0.050	0.026	13.157	-0.084	-0.084	0.000	0.000	0.000	0.000
20	D	68	LYS	1	0.868	0.918	7.199	-1.877	-1.877	0.000	0.000	0.000	0.000
21	D	69	LEU	0	0.033	0.042	10.347	-0.211	-0.211	0.000	0.000	0.000	0.000
22	D	70	ALA	0	-0.028	-0.013	6.131	0.781	0.781	0.000	0.000	0.000	0.000
23	D	71	ARG	1	0.981	0.999	6.388	-4.084	-4.084	0.000	0.000	0.000	0.000
24	D	72	HIS	0	0.079	0.067	6.149	-0.069	-0.069	0.000	0.000	0.000	0.000
25	D	73	ILE	0	-0.066	-0.049	2.194	0.084	0.504	1.096	-0.415	-1.101	-0.005
26	D	74	LEU	0	0.019	0.020	5.517	0.756	0.756	0.000	0.000	0.000	0.000
27	D	75	THR	0	0.029	-0.010	8.771	0.455	0.455	0.000	0.000	0.000	0.000
28	D	76	GLY	0	-0.027	-0.010	9.140	0.251	0.251	0.000	0.000	0.000	0.000
29	D	77	LYS	1	0.888	0.950	10.137	0.127	0.127	0.000	0.000	0.000	0.000
30	D	78	GLU	-1	-0.910	-0.964	10.812	1.219	1.219	0.000	0.000	0.000	0.000
31	D	79	VAL	0	-0.023	-0.009	9.692	-0.215	-0.215	0.000	0.000	0.000	0.000
32	D	80	ALA	0	-0.006	-0.012	11.334	0.337	0.337	0.000	0.000	0.000	0.000
33	D	81	VAL	0	-0.001	-0.015	7.564	-0.239	-0.239	0.000	0.000	0.000	0.000
34	D	82	LYS	1	0.862	0.932	10.733	0.469	0.469	0.000	0.000	0.000	0.000
35	D	83	ILE	0	-0.026	-0.018	8.198	-0.208	-0.208	0.000	0.000	0.000	0.000
36	D	84	ILE	0	0.007	-0.010	12.228	0.140	0.140	0.000	0.000	0.000	0.000
37	D	85	ASP	-1	-0.798	-0.862	15.110	-0.684	-0.684	0.000	0.000	0.000	0.000
38	D	86	LYS	1	0.872	0.910	16.031	1.110	1.110	0.000	0.000	0.000	0.000
39	D	87	THR	0	-0.081	-0.053	17.340	0.060	0.060	0.000	0.000	0.000	0.000
40	D	88	GLN	0	-0.054	-0.040	18.034	0.080	0.080	0.000	0.000	0.000	0.000
41	D	89	LEU	0	-0.050	0.003	20.337	0.046	0.046	0.000	0.000	0.000	0.000
42	D	90	ASN	0	0.078	0.051	23.484	-0.020	-0.020	0.000	0.000	0.000	0.000
43	D	91	SER	0	0.070	0.017	26.454	-0.020	-0.020	0.000	0.000	0.000	0.000
44	D	92	SER	0	0.016	0.005	28.312	-0.008	-0.008	0.000	0.000	0.000	0.000
45	D	93	SER	0	-0.047	-0.046	24.884	0.010	0.010	0.000	0.000	0.000	0.000
46	D	94	LEU	0	0.041	0.028	21.626	-0.014	-0.014	0.000	0.000	0.000	0.000
47	D	95	GLN	0	0.012	0.016	24.826	-0.017	-0.017	0.000	0.000	0.000	0.000
48	D	96	LYS	1	0.950	0.962	26.867	0.209	0.209	0.000	0.000	0.000	0.000
49	D	97	LEU	0	0.055	0.049	19.041	0.003	0.003	0.000	0.000	0.000	0.000
50	D	98	PHE	0	0.011	-0.003	21.402	-0.011	-0.011	0.000	0.000	0.000	0.000
51	D	99	ARG	1	0.829	0.910	23.917	0.264	0.264	0.000	0.000	0.000	0.000
52	D	100	GLU	-1	-0.832	-0.908	21.010	-0.333	-0.333	0.000	0.000	0.000	0.000
53	D	101	VAL	0	0.014	0.001	19.287	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	102	ARG	1	0.802	0.866	21.870	0.344	0.344	0.000	0.000	0.000	0.000
55	D	103	ILE	0	0.004	0.001	24.963	0.012	0.012	0.000	0.000	0.000	0.000
56	D	104	MET	0	-0.016	-0.007	19.509	0.023	0.023	0.000	0.000	0.000	0.000
57	D	105	LYS	1	0.812	0.929	20.226	0.752	0.752	0.000	0.000	0.000	0.000
58	D	106	VAL	0	-0.012	0.006	23.263	0.007	0.007	0.000	0.000	0.000	0.000
59	D	107	LEU	0	-0.012	0.011	25.560	0.029	0.029	0.000	0.000	0.000	0.000
60	D	108	ASN	0	-0.033	-0.024	24.992	-0.024	-0.024	0.000	0.000	0.000	0.000
61	D	109	HIS	0	0.056	0.026	26.366	0.016	0.016	0.000	0.000	0.000	0.000
62	D	110	PRO	0	0.038	0.030	26.359	-0.006	-0.006	0.000	0.000	0.000	0.000
63	D	111	ASN	0	-0.025	-0.029	26.572	0.015	0.015	0.000	0.000	0.000	0.000
64	D	112	ILE	0	-0.050	-0.017	24.425	0.009	0.009	0.000	0.000	0.000	0.000
65	D	113	VAL	0	-0.013	0.011	19.223	-0.009	-0.009	0.000	0.000	0.000	0.000
66	D	114	LYS	1	0.913	0.972	19.674	0.387	0.387	0.000	0.000	0.000	0.000
67	D	115	LEU	0	-0.006	-0.002	16.320	-0.006	-0.006	0.000	0.000	0.000	0.000
68	D	116	PHE	0	0.032	-0.006	14.124	0.009	0.009	0.000	0.000	0.000	0.000
69	D	117	GLU	-1	-0.831	-0.920	10.657	-2.728	-2.728	0.000	0.000	0.000	0.000
70	D	118	VAL	0	-0.030	-0.011	13.951	0.100	0.100	0.000	0.000	0.000	0.000
71	D	119	ILE	0	-0.009	0.006	8.563	-0.183	-0.183	0.000	0.000	0.000	0.000
72	D	120	GLU	-1	-0.830	-0.913	12.483	-0.874	-0.874	0.000	0.000	0.000	0.000
73	D	121	THR	0	-0.026	-0.015	10.541	-0.153	-0.153	0.000	0.000	0.000	0.000
74	D	122	GLU	-1	-0.872	-0.956	13.803	-0.966	-0.966	0.000	0.000	0.000	0.000
75	D	123	LYS	1	0.893	0.948	13.718	1.266	1.266	0.000	0.000	0.000	0.000
76	D	124	THR	0	-0.015	0.001	10.748	0.167	0.167	0.000	0.000	0.000	0.000
77	D	125	LEU	0	0.001	0.025	13.558	-0.187	-0.187	0.000	0.000	0.000	0.000
78	D	126	TYR	0	0.011	-0.022	7.864	0.069	0.069	0.000	0.000	0.000	0.000
79	D	127	LEU	0	0.011	0.008	11.908	-0.091	-0.091	0.000	0.000	0.000	0.000
80	D	128	VAL	0	-0.011	0.008	9.759	0.207	0.207	0.000	0.000	0.000	0.000
81	D	129	MET	0	-0.012	-0.014	12.354	0.018	0.018	0.000	0.000	0.000	0.000
82	D	130	GLU	-1	-0.738	-0.861	14.347	0.041	0.041	0.000	0.000	0.000	0.000
83	D	131	TYR	0	-0.042	-0.025	14.663	0.043	0.043	0.000	0.000	0.000	0.000
84	D	132	ALA	0	0.036	0.024	16.692	-0.005	-0.005	0.000	0.000	0.000	0.000
85	D	133	SER	0	-0.031	-0.033	19.041	0.002	0.002	0.000	0.000	0.000	0.000
86	D	134	GLY	0	0.002	0.001	20.226	0.041	0.041	0.000	0.000	0.000	0.000
87	D	135	GLY	0	-0.003	0.013	22.305	-0.002	-0.002	0.000	0.000	0.000	0.000
88	D	136	GLU	-1	-0.883	-0.959	23.258	0.103	0.103	0.000	0.000	0.000	0.000
89	D	137	VAL	0	0.004	-0.016	25.829	0.012	0.012	0.000	0.000	0.000	0.000
90	D	138	PHE	0	-0.029	-0.008	28.750	-0.001	-0.001	0.000	0.000	0.000	0.000
91	D	139	ASP	-1	-0.858	-0.940	25.839	0.223	0.223	0.000	0.000	0.000	0.000
92	D	140	TYR	0	-0.056	-0.046	29.151	0.013	0.013	0.000	0.000	0.000	0.000
93	D	141	LEU	0	-0.020	-0.022	30.688	-0.003	-0.003	0.000	0.000	0.000	0.000
94	D	142	VAL	0	-0.021	0.003	31.832	-0.003	-0.003	0.000	0.000	0.000	0.000
95	D	143	ALA	0	-0.059	-0.019	31.202	0.001	0.001	0.000	0.000	0.000	0.000
96	D	144	HIS	0	-0.049	-0.027	31.367	0.012	0.012	0.000	0.000	0.000	0.000
97	D	145	GLY	0	-0.027	0.007	36.027	-0.009	-0.009	0.000	0.000	0.000	0.000
98	D	146	TRP	0	-0.062	-0.043	38.157	-0.008	-0.008	0.000	0.000	0.000	0.000
99	D	147	MET	0	-0.003	0.030	33.260	0.004	0.004	0.000	0.000	0.000	0.000
100	D	148	LYS	1	0.980	0.984	38.943	-0.115	-0.115	0.000	0.000	0.000	0.000
101	D	149	GLU	-1	-0.712	-0.838	40.954	0.043	0.043	0.000	0.000	0.000	0.000
102	D	150	LYN	0	0.015	0.034	41.869	-0.005	-0.005	0.000	0.000	0.000	0.000
103	D	151	GLU	-1	-0.766	-0.856	35.150	0.125	0.125	0.000	0.000	0.000	0.000
104	D	152	ALA	0	-0.006	-0.012	37.095	-0.002	-0.002	0.000	0.000	0.000	0.000
105	D	153	ARG	1	0.874	0.913	37.976	-0.044	-0.044	0.000	0.000	0.000	0.000
106	D	154	ALA	0	0.003	0.013	36.103	-0.008	-0.008	0.000	0.000	0.000	0.000
107	D	155	LYS	1	0.909	0.941	31.812	-0.132	-0.132	0.000	0.000	0.000	0.000
108	D	156	PHE	0	0.015	-0.012	34.210	-0.014	-0.014	0.000	0.000	0.000	0.000
109	D	157	ARG	1	0.835	0.920	36.664	-0.024	-0.024	0.000	0.000	0.000	0.000
110	D	158	GLN	0	0.012	0.005	31.330	-0.007	-0.007	0.000	0.000	0.000	0.000
111	D	159	ILE	0	0.004	0.002	31.904	-0.016	-0.016	0.000	0.000	0.000	0.000
112	D	160	VAL	0	0.017	0.001	33.294	-0.017	-0.017	0.000	0.000	0.000	0.000
113	D	161	SER	0	0.009	0.010	34.198	-0.016	-0.016	0.000	0.000	0.000	0.000
114	D	162	ALA	0	0.040	0.022	30.109	-0.014	-0.014	0.000	0.000	0.000	0.000
115	D	163	VAL	0	0.027	-0.001	32.025	-0.020	-0.020	0.000	0.000	0.000	0.000
116	D	164	GLN	0	0.032	0.010	33.660	-0.014	-0.014	0.000	0.000	0.000	0.000
117	D	165	TYR	0	-0.018	-0.028	29.091	-0.012	-0.012	0.000	0.000	0.000	0.000
118	D	166	CYS	0	-0.034	-0.011	30.601	-0.018	-0.018	0.000	0.000	0.000	0.000
119	D	167	HIS	0	-0.058	-0.049	32.674	-0.007	-0.007	0.000	0.000	0.000	0.000
120	D	168	GLN	0	-0.103	-0.044	35.728	-0.010	-0.010	0.000	0.000	0.000	0.000
121	D	169	LYS	1	0.791	0.882	29.713	0.241	0.241	0.000	0.000	0.000	0.000
122	D	170	PHE	0	-0.078	-0.033	33.853	-0.012	-0.012	0.000	0.000	0.000	0.000
123	D	171	ILE	0	0.008	-0.005	29.374	-0.013	-0.013	0.000	0.000	0.000	0.000
124	D	172	VAL	0	-0.031	0.000	33.135	0.016	0.016	0.000	0.000	0.000	0.000
125	D	173	HIS	0	0.020	0.004	26.899	-0.009	-0.009	0.000	0.000	0.000	0.000
126	D	174	ARG	1	0.846	0.896	30.614	0.147	0.147	0.000	0.000	0.000	0.000
127	D	175	ASP	-1	-0.769	-0.853	29.025	-0.053	-0.053	0.000	0.000	0.000	0.000
128	D	176	LEU	0	0.005	0.024	30.088	0.013	0.013	0.000	0.000	0.000	0.000
129	D	177	LYS	1	0.795	0.880	28.350	0.025	0.025	0.000	0.000	0.000	0.000
130	D	178	ALA	0	0.030	0.014	30.199	0.000	0.000	0.000	0.000	0.000	0.000
131	D	179	GLU	-1	-0.797	-0.923	26.960	0.044	0.044	0.000	0.000	0.000	0.000
132	D	180	ASN	0	-0.106	-0.049	25.638	0.016	0.016	0.000	0.000	0.000	0.000
133	D	181	LEU	0	-0.026	-0.006	26.632	-0.023	-0.023	0.000	0.000	0.000	0.000
134	D	182	LEU	0	0.004	0.008	20.931	0.025	0.025	0.000	0.000	0.000	0.000
135	D	183	LEU	0	0.010	0.015	24.619	-0.026	-0.026	0.000	0.000	0.000	0.000
136	D	184	ASP	-1	-0.818	-0.923	22.680	0.167	0.167	0.000	0.000	0.000	0.000
137	D	185	ALA	0	-0.027	-0.020	22.109	0.009	0.009	0.000	0.000	0.000	0.000
138	D	186	ASP	-1	-0.939	-0.956	23.992	0.213	0.213	0.000	0.000	0.000	0.000
139	D	187	MET	0	-0.094	-0.043	26.693	-0.024	-0.024	0.000	0.000	0.000	0.000
140	D	188	ASN	0	-0.004	0.016	27.357	-0.037	-0.037	0.000	0.000	0.000	0.000
141	D	189	ILE	0	-0.015	-0.014	26.911	0.009	0.009	0.000	0.000	0.000	0.000
142	D	190	LYS	1	0.788	0.902	22.873	-0.011	-0.011	0.000	0.000	0.000	0.000
143	D	191	ILE	0	-0.009	-0.014	25.111	0.014	0.014	0.000	0.000	0.000	0.000
144	D	192	ALA	0	0.022	0.007	21.994	-0.022	-0.022	0.000	0.000	0.000	0.000
145	D	193	ASP	-1	-0.894	-0.958	22.242	-0.192	-0.192	0.000	0.000	0.000	0.000
146	D	194	PHE	0	0.031	-0.002	23.601	0.006	0.006	0.000	0.000	0.000	0.000
147	D	195	GLY	0	0.048	0.035	25.000	-0.025	-0.025	0.000	0.000	0.000	0.000
148	D	196	PHE	0	-0.095	-0.052	25.548	-0.008	-0.008	0.000	0.000	0.000	0.000
149	D	197	SER	0	-0.002	0.005	28.087	0.009	0.009	0.000	0.000	0.000	0.000
150	D	198	ASN	0	-0.095	-0.071	29.864	-0.024	-0.024	0.000	0.000	0.000	0.000
151	D	199	GLU	-1	-0.758	-0.838	30.306	-0.282	-0.282	0.000	0.000	0.000	0.000
152	D	200	PHE	0	-0.017	0.005	33.694	0.006	0.006	0.000	0.000	0.000	0.000
153	D	201	THR	0	0.036	0.009	37.432	-0.005	-0.005	0.000	0.000	0.000	0.000
154	D	202	PHE	0	0.057	0.015	40.504	0.003	0.003	0.000	0.000	0.000	0.000
155	D	203	GLY	0	0.006	0.025	43.477	0.007	0.007	0.000	0.000	0.000	0.000
156	D	204	ASN	0	-0.094	-0.050	41.886	0.007	0.007	0.000	0.000	0.000	0.000
157	D	205	LYS	1	0.839	0.908	42.044	0.093	0.093	0.000	0.000	0.000	0.000
158	D	206	LEU	0	-0.041	-0.020	36.670	-0.008	-0.008	0.000	0.000	0.000	0.000
159	D	207	ASP	-1	-0.780	-0.900	39.585	-0.116	-0.116	0.000	0.000	0.000	0.000
160	D	208	THR	0	-0.072	-0.017	34.494	-0.001	-0.001	0.000	0.000	0.000	0.000
161	D	209	PHE	0	0.009	0.018	37.861	0.003	0.003	0.000	0.000	0.000	0.000
162	D	210	CYS	0	-0.065	-0.009	32.913	0.002	0.002	0.000	0.000	0.000	0.000
163	D	211	GLY	0	0.081	0.032	33.690	0.000	0.000	0.000	0.000	0.000	0.000
164	D	212	SER	0	-0.004	-0.020	31.799	0.004	0.004	0.000	0.000	0.000	0.000
165	D	213	PRO	0	-0.028	-0.034	34.299	0.003	0.003	0.000	0.000	0.000	0.000
166	D	214	PRO	0	0.058	0.023	35.951	-0.004	-0.004	0.000	0.000	0.000	0.000
167	D	215	TYR	0	0.041	0.021	33.214	0.002	0.002	0.000	0.000	0.000	0.000
168	D	216	ALA	0	-0.033	0.016	37.629	-0.008	-0.008	0.000	0.000	0.000	0.000
169	D	217	ALA	0	0.074	0.026	38.857	0.006	0.006	0.000	0.000	0.000	0.000
170	D	218	PRO	0	0.031	0.025	41.889	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	219	GLU	-1	-0.748	-0.895	43.314	-0.064	-0.064	0.000	0.000	0.000	0.000
172	D	220	LEU	0	0.010	0.021	38.100	-0.005	-0.005	0.000	0.000	0.000	0.000
173	D	221	PHE	0	-0.007	0.000	40.835	-0.004	-0.004	0.000	0.000	0.000	0.000
174	D	222	GLN	0	-0.084	-0.032	43.528	0.000	0.000	0.000	0.000	0.000	0.000
175	D	223	GLY	0	0.034	0.025	43.795	0.000	0.000	0.000	0.000	0.000	0.000
176	D	224	LYS	1	0.875	0.940	44.827	0.057	0.057	0.000	0.000	0.000	0.000
177	D	225	LYS	1	0.857	0.907	43.975	0.116	0.116	0.000	0.000	0.000	0.000
178	D	226	TYR	0	-0.041	-0.021	37.751	0.003	0.003	0.000	0.000	0.000	0.000
179	D	227	ASP	-1	-0.832	-0.905	42.413	-0.105	-0.105	0.000	0.000	0.000	0.000
180	D	228	GLY	0	0.011	-0.015	38.974	-0.012	-0.012	0.000	0.000	0.000	0.000
181	D	229	PRO	0	0.042	0.025	38.171	0.006	0.006	0.000	0.000	0.000	0.000
182	D	230	GLU	-1	-0.733	-0.875	39.234	-0.087	-0.087	0.000	0.000	0.000	0.000
183	D	231	VAL	0	-0.026	-0.005	37.594	0.011	0.011	0.000	0.000	0.000	0.000
184	D	232	ASP	-1	-0.708	-0.842	34.645	-0.099	-0.099	0.000	0.000	0.000	0.000
185	D	233	VAL	0	-0.046	-0.017	37.226	0.011	0.011	0.000	0.000	0.000	0.000
186	D	234	TRP	0	0.005	0.002	40.307	0.009	0.009	0.000	0.000	0.000	0.000
187	D	235	SER	0	-0.023	-0.026	35.897	0.005	0.005	0.000	0.000	0.000	0.000
188	D	236	LEU	0	0.022	0.012	35.075	0.010	0.010	0.000	0.000	0.000	0.000
189	D	237	GLY	0	0.034	0.009	38.101	0.009	0.009	0.000	0.000	0.000	0.000
190	D	238	VAL	0	-0.030	-0.015	38.393	0.008	0.008	0.000	0.000	0.000	0.000
191	D	239	ILE	0	-0.007	0.011	33.619	0.010	0.010	0.000	0.000	0.000	0.000
192	D	240	LEU	0	-0.012	0.008	37.189	0.011	0.011	0.000	0.000	0.000	0.000
193	D	241	TYR	0	-0.015	-0.037	39.824	0.008	0.008	0.000	0.000	0.000	0.000
194	D	242	THR	0	-0.027	-0.023	36.296	0.007	0.007	0.000	0.000	0.000	0.000
195	D	243	LEU	0	-0.039	0.001	34.279	0.010	0.010	0.000	0.000	0.000	0.000
196	D	244	VAL	0	0.000	-0.006	38.027	0.009	0.009	0.000	0.000	0.000	0.000
197	D	245	SER	0	-0.073	-0.046	41.571	0.005	0.005	0.000	0.000	0.000	0.000
198	D	246	GLY	0	0.038	0.022	38.336	0.005	0.005	0.000	0.000	0.000	0.000
199	D	247	SER	0	-0.088	-0.034	39.099	0.003	0.003	0.000	0.000	0.000	0.000
200	D	248	LEU	0	0.043	0.007	36.862	-0.006	-0.006	0.000	0.000	0.000	0.000
201	D	249	PRO	0	-0.035	0.006	40.739	0.000	0.000	0.000	0.000	0.000	0.000
202	D	250	PHE	0	-0.045	-0.045	42.597	-0.003	-0.003	0.000	0.000	0.000	0.000
203	D	251	ASP	-1	-0.774	-0.903	39.490	0.023	0.023	0.000	0.000	0.000	0.000
204	D	252	GLY	0	-0.059	-0.029	42.579	-0.002	-0.002	0.000	0.000	0.000	0.000
205	D	253	GLN	0	0.014	0.030	42.703	0.000	0.000	0.000	0.000	0.000	0.000
206	D	254	ASN	0	0.013	-0.007	41.857	-0.006	-0.006	0.000	0.000	0.000	0.000
207	D	255	LEU	0	0.064	0.016	38.116	-0.002	-0.002	0.000	0.000	0.000	0.000
208	D	256	LYS	1	0.925	0.969	42.220	0.030	0.030	0.000	0.000	0.000	0.000
209	D	257	GLU	-1	-0.708	-0.828	45.804	0.015	0.015	0.000	0.000	0.000	0.000
210	D	258	LEU	0	-0.005	0.009	39.745	-0.002	-0.002	0.000	0.000	0.000	0.000
211	D	259	ARG	1	0.874	0.920	44.283	0.043	0.043	0.000	0.000	0.000	0.000
212	D	260	GLU	-1	-0.968	-0.977	45.259	-0.011	-0.011	0.000	0.000	0.000	0.000
213	D	261	ARG	1	0.771	0.860	46.687	-0.015	-0.015	0.000	0.000	0.000	0.000
214	D	262	VAL	0	0.032	0.025	42.758	0.000	0.000	0.000	0.000	0.000	0.000
215	D	263	LEU	0	-0.061	-0.038	46.175	-0.003	-0.003	0.000	0.000	0.000	0.000
216	D	264	ARG	1	0.904	0.944	48.789	0.007	0.007	0.000	0.000	0.000	0.000
217	D	265	GLY	0	0.018	0.022	48.461	0.000	0.000	0.000	0.000	0.000	0.000
218	D	266	LYS	1	0.852	0.927	49.547	0.009	0.009	0.000	0.000	0.000	0.000
219	D	267	TYR	0	0.067	0.026	47.430	0.002	0.002	0.000	0.000	0.000	0.000
220	D	268	ARG	1	0.959	0.984	49.070	-0.035	-0.035	0.000	0.000	0.000	0.000
221	D	269	ILE	0	0.058	0.036	48.727	0.002	0.002	0.000	0.000	0.000	0.000
222	D	270	PRO	0	-0.003	0.002	46.843	0.000	0.000	0.000	0.000	0.000	0.000
223	D	271	PHE	0	0.013	-0.009	50.195	-0.001	-0.001	0.000	0.000	0.000	0.000
224	D	272	TYR	0	0.012	0.009	44.704	-0.003	-0.003	0.000	0.000	0.000	0.000
225	D	273	MET	0	-0.055	0.001	45.506	-0.001	-0.001	0.000	0.000	0.000	0.000
226	D	274	SER	0	-0.009	-0.028	48.223	-0.005	-0.005	0.000	0.000	0.000	0.000
227	D	275	THR	0	0.064	0.008	50.464	-0.002	-0.002	0.000	0.000	0.000	0.000
228	D	276	ASP	-1	-0.862	-0.929	49.702	0.013	0.013	0.000	0.000	0.000	0.000
229	D	277	CYS	0	-0.019	0.012	45.479	-0.006	-0.006	0.000	0.000	0.000	0.000
230	D	278	GLU	-1	-0.810	-0.895	47.401	0.010	0.010	0.000	0.000	0.000	0.000
231	D	279	ASN	0	-0.047	-0.045	49.816	-0.006	-0.006	0.000	0.000	0.000	0.000
232	D	280	LEU	0	-0.008	0.001	43.439	-0.005	-0.005	0.000	0.000	0.000	0.000
233	D	281	LEU	0	0.042	0.018	43.587	-0.006	-0.006	0.000	0.000	0.000	0.000
234	D	282	LYS	1	0.774	0.882	46.500	-0.009	-0.009	0.000	0.000	0.000	0.000
235	D	283	LYS	1	0.825	0.906	47.180	0.007	0.007	0.000	0.000	0.000	0.000
236	D	284	PHE	0	0.025	0.023	41.004	-0.006	-0.006	0.000	0.000	0.000	0.000
237	D	285	LEU	0	-0.045	-0.013	42.813	-0.006	-0.006	0.000	0.000	0.000	0.000
238	D	286	ILE	0	-0.025	-0.010	46.279	0.002	0.002	0.000	0.000	0.000	0.000
239	D	287	LEU	0	-0.006	-0.011	47.677	-0.005	-0.005	0.000	0.000	0.000	0.000
240	D	288	ASN	0	-0.047	-0.028	48.552	-0.007	-0.007	0.000	0.000	0.000	0.000
241	D	289	PRO	0	0.072	0.022	45.423	0.002	0.002	0.000	0.000	0.000	0.000
242	D	290	SER	0	0.019	0.015	47.214	-0.002	-0.002	0.000	0.000	0.000	0.000
243	D	291	LYS	1	0.879	0.940	49.719	0.041	0.041	0.000	0.000	0.000	0.000
244	D	292	ARG	1	0.721	0.855	42.579	0.059	0.059	0.000	0.000	0.000	0.000
245	D	293	GLY	0	-0.004	0.011	47.169	-0.005	-0.005	0.000	0.000	0.000	0.000
246	D	294	THR	0	0.027	-0.019	43.384	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	295	LEU	0	0.062	0.017	37.738	0.007	0.007	0.000	0.000	0.000	0.000
248	D	296	GLU	-1	-0.862	-0.931	41.743	-0.062	-0.062	0.000	0.000	0.000	0.000
249	D	297	GLN	0	-0.014	0.019	43.388	0.000	0.000	0.000	0.000	0.000	0.000
250	D	298	ILE	0	0.007	0.002	42.995	0.005	0.005	0.000	0.000	0.000	0.000
251	D	299	MET	0	-0.035	0.001	38.381	0.004	0.004	0.000	0.000	0.000	0.000
252	D	300	LYS	1	0.917	0.958	43.522	0.051	0.051	0.000	0.000	0.000	0.000
253	D	301	ASP	-1	-0.877	-0.923	46.096	0.002	0.002	0.000	0.000	0.000	0.000
254	D	302	ARG	1	0.948	0.959	47.049	-0.009	-0.009	0.000	0.000	0.000	0.000
255	D	303	TRP	0	-0.002	-0.015	41.018	0.002	0.002	0.000	0.000	0.000	0.000
256	D	304	MET	0	-0.041	-0.014	39.614	0.007	0.007	0.000	0.000	0.000	0.000
257	D	305	ASN	0	0.017	0.000	43.089	0.002	0.002	0.000	0.000	0.000	0.000
258	D	306	VAL	0	-0.024	0.011	45.531	0.002	0.002	0.000	0.000	0.000	0.000
259	D	307	GLY	0	-0.050	-0.032	45.167	0.005	0.005	0.000	0.000	0.000	0.000
260	D	308	HIS	0	-0.100	-0.062	40.257	0.008	0.008	0.000	0.000	0.000	0.000
261	D	309	GLU	-1	-0.893	-0.949	45.345	0.020	0.020	0.000	0.000	0.000	0.000
262	D	310	ASP	-1	-0.916	-0.953	47.121	0.009	0.009	0.000	0.000	0.000	0.000
263	D	311	ASP	-1	-0.936	-0.958	41.437	0.010	0.010	0.000	0.000	0.000	0.000
264	D	312	GLU	-1	-0.885	-0.935	43.144	-0.021	-0.021	0.000	0.000	0.000	0.000
265	D	313	LEU	0	-0.065	-0.028	37.884	-0.004	-0.004	0.000	0.000	0.000	0.000
266	D	314	LYS	1	0.975	0.984	40.157	0.066	0.066	0.000	0.000	0.000	0.000
267	D	315	PRO	0	-0.019	-0.023	38.757	-0.001	-0.001	0.000	0.000	0.000	0.000
268	D	316	TYR	0	-0.027	-0.005	29.732	0.009	0.009	0.000	0.000	0.000	0.000
269	D	317	VAL	0	0.004	-0.001	36.030	-0.006	-0.006	0.000	0.000	0.000	0.000
270	D	318	GLU	-1	-0.766	-0.846	30.580	-0.227	-0.227	0.000	0.000	0.000	0.000
271	D	319	PRO	0	-0.020	0.003	29.369	0.001	0.001	0.000	0.000	0.000	0.000
272	D	320	LEU	0	0.009	-0.003	31.065	-0.019	-0.019	0.000	0.000	0.000	0.000
273	D	321	PRO	0	0.000	0.003	28.444	-0.002	-0.002	0.000	0.000	0.000	0.000
274	D	322	ASP	-1	-0.821	-0.926	27.407	-0.241	-0.241	0.000	0.000	0.000	0.000
275	D	323	TYR	0	-0.066	-0.037	24.941	-0.015	-0.015	0.000	0.000	0.000	0.000
276	D	324	LYS	1	0.895	0.949	25.248	0.290	0.290	0.000	0.000	0.000	0.000
277	D	325	ASP	-1	-0.712	-0.823	24.214	-0.192	-0.192	0.000	0.000	0.000	0.000
278	D	326	PRO	0	0.036	0.007	24.899	-0.031	-0.031	0.000	0.000	0.000	0.000
279	D	327	ARG	1	0.939	0.982	20.420	0.129	0.129	0.000	0.000	0.000	0.000
280	D	328	ARG	1	0.811	0.885	20.080	0.320	0.320	0.000	0.000	0.000	0.000
281	D	329	THR	0	-0.009	-0.023	19.987	-0.076	-0.076	0.000	0.000	0.000	0.000
282	D	330	GLU	-1	-0.937	-0.961	21.370	-0.300	-0.300	0.000	0.000	0.000	0.000
283	D	331	LEU	0	-0.036	-0.015	17.746	-0.011	-0.011	0.000	0.000	0.000	0.000
284	D	332	MET	0	-0.037	-0.008	15.726	-0.011	-0.011	0.000	0.000	0.000	0.000
285	D	333	VAL	0	0.033	0.018	17.203	-0.084	-0.084	0.000	0.000	0.000	0.000
286	D	334	SER	0	-0.076	-0.033	18.261	0.014	0.014	0.000	0.000	0.000	0.000
287	D	335	MET	0	-0.112	-0.053	12.764	-0.040	-0.040	0.000	0.000	0.000	0.000
288	D	336	GLY	0	0.000	0.014	14.303	-0.116	-0.116	0.000	0.000	0.000	0.000
289	D	337	TYR	0	-0.100	-0.064	11.901	0.008	0.008	0.000	0.000	0.000	0.000
290	D	338	THR	0	-0.007	-0.034	17.806	0.127	0.127	0.000	0.000	0.000	0.000
291	D	339	ARG	1	0.984	0.968	21.297	0.294	0.294	0.000	0.000	0.000	0.000
292	D	340	GLU	-1	-0.893	-0.946	23.917	-0.451	-0.451	0.000	0.000	0.000	0.000
293	D	341	GLU	-1	-0.778	-0.866	17.479	-0.993	-0.993	0.000	0.000	0.000	0.000
294	D	342	ILE	0	0.029	0.025	19.166	-0.053	-0.053	0.000	0.000	0.000	0.000
295	D	343	GLN	0	0.000	-0.002	21.070	0.037	0.037	0.000	0.000	0.000	0.000
296	D	344	ASP	-1	-0.810	-0.869	22.470	-0.702	-0.702	0.000	0.000	0.000	0.000
297	D	345	SER	0	-0.008	-0.018	19.021	-0.041	-0.041	0.000	0.000	0.000	0.000
298	D	346	LEU	0	-0.015	0.008	20.338	-0.005	-0.005	0.000	0.000	0.000	0.000
299	D	347	VAL	0	-0.006	0.008	22.824	0.036	0.036	0.000	0.000	0.000	0.000
300	D	348	GLY	0	-0.016	0.002	24.754	0.030	0.030	0.000	0.000	0.000	0.000
301	D	349	GLN	0	-0.043	-0.041	22.700	-0.022	-0.022	0.000	0.000	0.000	0.000
302	D	350	ARG	1	0.861	0.882	19.482	0.733	0.733	0.000	0.000	0.000	0.000
303	D	351	TYR	0	-0.105	-0.080	17.326	-0.056	-0.056	0.000	0.000	0.000	0.000
304	D	352	ASN	0	0.074	0.033	14.886	-0.069	-0.069	0.000	0.000	0.000	0.000
305	D	353	GLU	-1	-0.768	-0.890	10.409	-2.066	-2.066	0.000	0.000	0.000	0.000
306	D	354	VAL	0	0.031	0.041	12.344	0.071	0.071	0.000	0.000	0.000	0.000
307	D	355	MET	0	-0.030	0.015	15.171	0.130	0.130	0.000	0.000	0.000	0.000
308	D	356	ALA	0	0.002	0.013	12.505	0.157	0.157	0.000	0.000	0.000	0.000
309	D	357	THR	0	-0.001	-0.007	12.205	0.116	0.116	0.000	0.000	0.000	0.000
310	D	358	TYR	0	0.040	-0.013	13.957	0.186	0.186	0.000	0.000	0.000	0.000
311	D	359	LEU	0	-0.049	-0.034	17.068	0.133	0.133	0.000	0.000	0.000	0.000
312	D	360	LEU	0	-0.002	0.009	11.898	0.138	0.138	0.000	0.000	0.000	0.000
313	D	361	LEU	0	-0.035	-0.027	15.193	0.153	0.153	0.000	0.000	0.000	0.000
314	D	362	GLY	0	-0.079	-0.016	17.186	0.080	0.080	0.000	0.000	0.000	0.000
315	D	363	TYR	0	-0.050	-0.022	18.012	0.030	0.030	0.000	0.000	0.000	0.000

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