FMO DATABASE

FMODB ID: LL2J9

Calculation Name: 2EEZ-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLS7

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4730013.576795
FMO2-HF: Nuclear repulsion	4604086.353544
FMO2-HF: Total energy	-125927.223251
FMO2-MP2: Total energy	-126297.658553

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:1:MET )

Summations of interaction energy for fragment #1(A:1:MET )

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.
-228.378	-215.409	25.178	-14.355	-23.792	-0.16

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.778 / q_NPA : 0.900

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	3	ILE	0	-0.040	-0.026	2.450	1.878	4.759	1.955	-1.509	-3.327	-0.016
4	A	4	GLY	0	0.048	0.022	4.334	2.379	2.476	0.000	-0.029	-0.069	0.000
5	A	5	VAL	0	-0.026	-0.021	7.743	1.001	1.001	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.017	0.003	10.962	0.981	0.981	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.937	0.985	13.870	13.523	13.523	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.816	-0.914	16.770	-15.258	-15.258	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.019	0.014	19.260	0.601	0.601	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.810	0.899	21.861	12.106	12.106	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.052	0.010	24.000	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.049	-0.037	27.238	0.137	0.137	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.818	-0.873	21.552	-12.403	-12.403	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.022	0.018	23.389	-0.499	-0.499	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.773	0.874	20.412	12.462	12.462	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.018	0.021	15.583	-0.183	-0.183	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.002	-0.002	12.891	0.221	0.221	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.049	0.022	9.359	-0.890	-0.890	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.024	0.033	13.617	0.584	0.584	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.048	0.029	14.655	-1.349	-1.349	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.033	0.011	14.661	-1.088	-1.088	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.012	-0.003	13.006	-0.741	-0.741	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.018	-0.005	10.484	-2.383	-2.383	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.862	-0.919	10.139	-21.033	-21.033	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.074	-0.038	11.086	-1.098	-1.098	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.002	-0.003	5.475	-1.188	-1.188	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.061	0.037	6.552	-4.767	-4.767	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.831	0.935	8.172	20.464	20.464	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.837	0.911	6.853	30.006	30.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.002	0.005	6.036	-3.733	-3.733	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.031	-0.002	2.020	-41.788	-40.877	8.557	-4.600	-4.868	-0.067
32	A	32	THR	0	0.011	0.011	3.709	11.404	11.963	0.004	-0.152	-0.411	0.000
33	A	33	VAL	0	0.029	0.005	5.535	-3.668	-3.668	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.037	0.018	7.496	2.981	2.981	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.031	-0.022	9.744	0.801	0.801	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.862	-0.918	12.663	-15.357	-15.357	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.949	0.950	15.288	16.132	16.132	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.075	0.021	18.626	0.334	0.334	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.055	-0.028	16.359	0.511	0.511	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.007	-0.001	18.259	0.126	0.126	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.920	-0.948	19.678	-12.073	-12.073	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.004	0.012	22.784	0.533	0.533	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.043	-0.049	21.705	0.383	0.383	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.052	-0.037	23.806	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.065	-0.024	18.850	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.040	0.010	21.018	-0.277	-0.277	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.720	-0.866	19.223	-15.470	-15.470	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.010	0.001	19.395	-0.691	-0.691	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.967	-1.006	20.028	-14.361	-14.361	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.026	-0.009	14.703	-0.291	-0.291	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.023	0.018	15.457	-1.156	-1.156	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.876	0.942	16.529	13.332	13.332	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.038	-0.006	14.385	-0.138	-0.138	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.002	-0.002	12.506	-1.414	-1.414	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.057	-0.025	11.478	-2.285	-2.285	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.933	-0.960	10.565	-26.271	-26.271	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.070	-0.040	13.097	-0.173	-0.173	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.032	0.028	12.454	0.918	0.918	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.064	-0.045	15.372	1.214	1.214	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.903	0.967	14.978	13.427	13.427	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.889	-0.966	14.471	-16.066	-16.066	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.869	-0.948	12.845	-21.591	-21.591	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.014	0.023	10.378	-2.240	-2.240	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.039	-0.024	9.583	-1.822	-1.822	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.015	-0.013	9.893	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.047	-0.013	4.615	-1.638	-1.581	0.000	-0.009	-0.047	0.000
67	A	67	GLU	-1	-0.825	-0.919	2.306	-80.702	-75.798	6.257	-5.045	-6.115	-0.065
68	A	68	MET	0	-0.009	0.007	2.867	4.106	4.638	2.906	-0.687	-2.750	0.007
69	A	69	VAL	0	-0.013	0.006	4.811	-1.664	-1.677	0.003	0.014	-0.004	0.000
70	A	70	VAL	0	-0.002	-0.003	7.296	1.247	1.247	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.873	0.927	9.648	16.513	16.513	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.033	-0.013	13.380	0.143	0.143	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.857	0.924	16.672	12.913	12.913	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.780	-0.852	17.230	-13.014	-13.014	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.002	-0.006	15.948	0.169	0.169	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.054	0.030	18.567	0.736	0.736	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.042	-0.008	21.335	-0.377	-0.377	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.915	-0.966	21.893	-12.401	-12.401	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.858	-0.947	17.628	-15.152	-15.152	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.062	-0.031	18.035	-0.496	-0.496	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.006	0.008	18.724	-0.234	-0.234	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.004	-0.011	14.027	-0.255	-0.255	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.063	-0.012	14.108	-1.245	-1.245	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.896	0.945	8.552	25.605	25.605	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.899	-0.961	12.419	-17.905	-17.905	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.042	-0.014	9.249	-0.370	-0.370	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.083	-0.022	7.339	-2.696	-2.696	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.008	0.010	3.722	1.521	1.885	0.027	-0.077	-0.315	0.000
89	A	89	LEU	0	-0.016	-0.005	7.049	-0.848	-0.848	0.000	0.000	0.000	0.000
90	A	90	PHE	0	-0.005	-0.008	8.464	0.938	0.938	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.047	0.005	10.378	-0.117	-0.117	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.107	-0.050	13.936	0.614	0.614	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.015	-0.009	14.645	0.133	0.133	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.053	-0.025	18.696	0.751	0.751	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.062	0.023	18.175	0.352	0.352	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.028	-0.007	22.216	0.317	0.317	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.052	-0.024	25.173	0.419	0.419	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.855	-0.920	23.928	-10.870	-10.870	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.943	0.991	24.525	9.102	9.102	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.028	0.009	25.308	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.008	0.004	18.978	-0.352	-0.352	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.033	-0.031	20.997	-0.518	-0.518	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.917	-0.977	20.987	-10.441	-10.441	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.057	-0.009	21.332	-0.226	-0.226	0.000	0.000	0.000	0.000
105	A	105	MET	0	0.005	0.015	14.719	-0.367	-0.367	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.041	-0.008	17.525	-0.441	-0.441	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.905	0.939	19.525	11.264	11.264	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.024	-0.013	16.751	-0.221	-0.221	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.007	-0.002	16.106	-0.649	-0.649	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.019	0.008	11.631	-0.784	-0.784	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.012	-0.008	8.313	0.917	0.917	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.031	-0.014	9.914	-1.343	-1.343	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.025	-0.023	8.088	0.843	0.843	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.034	0.007	12.027	-0.288	-0.288	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.052	-0.041	12.159	-0.148	-0.148	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.808	-0.931	16.046	-13.473	-13.473	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.018	0.004	17.235	0.444	0.444	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.024	0.036	13.984	0.120	0.120	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.094	-0.067	16.826	0.378	0.378	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.038	-0.009	19.256	-0.277	-0.277	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.016	-0.005	21.295	0.361	0.361	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.896	-0.942	24.117	-10.492	-10.492	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.011	0.000	24.944	0.342	0.342	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.056	-0.009	23.836	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.072	0.037	21.179	-0.367	-0.367	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.032	0.008	18.290	0.162	0.162	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.018	0.020	14.246	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.004	0.009	18.784	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.023	-0.010	21.997	0.471	0.471	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.052	0.029	20.608	0.471	0.471	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.021	-0.008	21.783	0.431	0.431	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.030	-0.009	24.886	0.552	0.552	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.962	-0.993	26.440	-10.556	-10.556	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.002	0.009	26.058	0.395	0.395	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.009	0.013	28.943	0.329	0.329	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.037	0.013	30.741	0.332	0.332	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.809	0.883	31.988	9.595	9.595	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.015	0.009	31.607	0.252	0.252	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.004	0.018	34.441	0.244	0.244	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.014	0.004	36.839	0.214	0.214	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.034	0.021	35.612	0.091	0.091	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.021	-0.020	35.847	0.145	0.145	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.043	0.000	38.900	0.164	0.164	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.019	-0.015	41.787	0.193	0.193	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.010	0.013	38.738	0.169	0.169	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.043	-0.034	39.901	0.111	0.111	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.034	0.028	44.571	0.158	0.158	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.923	-0.955	45.442	-6.619	-6.619	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.980	0.988	48.701	5.694	5.694	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.042	-0.023	48.881	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.882	0.955	43.092	6.995	6.995	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.013	-0.003	47.453	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.041	0.038	49.086	0.044	0.044	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.865	0.911	49.767	5.725	5.725	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.088	-0.023	51.345	0.125	0.125	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.029	-0.007	50.520	0.104	0.104	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.027	0.014	48.766	-0.143	-0.143	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.003	-0.018	43.995	0.076	0.076	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.064	0.040	48.459	0.043	0.043	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.053	-0.005	50.035	0.097	0.097	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.009	-0.007	52.773	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.009	0.001	55.375	0.063	0.063	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.004	0.007	57.976	0.072	0.072	0.000	0.000	0.000	0.000
164	A	164	VAL	0	-0.063	-0.025	56.864	0.081	0.081	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.007	-0.016	56.472	-0.087	-0.087	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.002	0.020	51.295	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.008	0.000	49.513	0.069	0.069	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.010	-0.005	50.016	-0.100	-0.100	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.025	0.000	43.197	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.015	-0.012	45.500	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.032	-0.005	39.576	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.009	-0.004	41.310	0.097	0.097	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.036	0.014	38.199	-0.178	-0.178	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	-0.014	38.376	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.015	0.011	34.111	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.036	0.009	28.772	0.218	0.218	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.048	0.038	31.131	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.065	0.029	33.210	0.115	0.115	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.000	-0.008	34.889	0.149	0.149	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.007	-0.012	31.216	0.067	0.067	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.057	0.041	34.799	0.039	0.039	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.015	-0.001	37.191	0.157	0.157	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.915	0.966	34.649	8.623	8.623	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.003	0.015	36.060	0.097	0.097	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.033	0.016	39.315	0.145	0.145	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.015	-0.014	42.322	0.159	0.159	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.045	-0.015	42.255	0.133	0.133	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.084	-0.044	42.004	0.032	0.032	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.009	0.005	44.656	0.135	0.135	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.009	0.012	46.179	0.144	0.144	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.010	0.006	47.977	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.017	-0.016	43.318	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.006	0.017	46.623	0.045	0.045	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.006	0.000	39.811	-0.120	-0.120	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.005	-0.007	43.547	0.119	0.119	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.779	-0.882	39.104	-7.751	-7.751	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.038	0.019	41.383	0.185	0.185	0.000	0.000	0.000	0.000
198	A	198	ASN	0	-0.049	-0.029	39.496	0.139	0.139	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.072	0.021	41.804	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	200	LYS	1	1.005	0.996	40.507	7.015	7.015	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.862	0.942	34.733	8.211	8.211	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.034	0.010	40.102	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	203	GLN	0	0.019	0.012	43.310	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.029	0.026	36.235	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.056	-0.046	38.227	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.943	-0.974	41.661	-6.391	-6.391	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.859	-0.920	42.812	-6.821	-6.821	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.140	-0.060	39.007	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	209	PHE	0	-0.095	-0.060	39.399	-0.121	-0.121	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.017	-0.002	44.114	0.140	0.140	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.137	0.067	47.281	0.047	0.047	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.780	0.890	43.594	6.967	6.967	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.031	0.001	43.663	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.036	0.025	46.981	0.045	0.045	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.023	0.029	44.573	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.012	-0.019	46.660	0.163	0.163	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.035	0.008	46.615	-0.121	-0.121	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.013	0.016	44.260	0.115	0.115	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.012	-0.008	46.323	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.837	-0.937	49.335	-5.925	-5.925	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.054	-0.033	50.582	0.038	0.038	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.031	0.002	50.064	0.163	0.163	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.022	0.022	45.898	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.948	0.966	49.100	5.578	5.578	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.894	0.953	52.136	5.507	5.507	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.006	0.000	48.992	0.016	0.016	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.008	-0.009	47.570	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	228	GLN	0	-0.029	-0.005	49.988	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.012	-0.003	52.995	0.055	0.055	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.039	-0.013	48.199	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.878	-0.935	49.625	-5.855	-5.855	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.034	-0.006	42.257	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.012	0.020	43.707	0.021	0.021	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.005	-0.016	38.313	-0.122	-0.122	0.000	0.000	0.000	0.000
235	A	235	GLY	0	-0.008	0.001	39.181	0.064	0.064	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.020	-0.001	35.585	-0.242	-0.242	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.005	-0.018	35.192	0.024	0.024	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.048	-0.016	33.067	-0.196	-0.196	0.000	0.000	0.000	0.000
239	A	239	NME	0	0.030	0.032	30.830	0.072	0.072	0.000	0.000	0.000	0.000
240	A	245	ACE	0	0.058	0.018	40.011	-0.038	-0.038	0.000	0.000	0.000	0.000
241	A	246	LYS	1	0.929	0.951	38.624	7.425	7.425	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.004	-0.001	40.088	0.098	0.098	0.000	0.000	0.000	0.000
243	A	248	VAL	0	0.063	0.009	44.110	0.109	0.109	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.003	0.013	46.143	-0.088	-0.088	0.000	0.000	0.000	0.000
245	A	250	ARG	1	0.973	0.983	48.624	5.960	5.960	0.000	0.000	0.000	0.000
246	A	251	ASP	-1	-0.848	-0.935	50.177	-5.630	-5.630	0.000	0.000	0.000	0.000
247	A	252	MET	0	-0.049	-0.014	49.592	0.047	0.047	0.000	0.000	0.000	0.000
248	A	253	LEU	0	0.028	0.014	47.146	0.024	0.024	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.006	0.012	51.055	0.054	0.054	0.000	0.000	0.000	0.000
250	A	255	LEU	0	-0.094	-0.047	53.942	0.097	0.097	0.000	0.000	0.000	0.000
251	A	256	MET	0	-0.074	-0.019	47.973	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.921	0.977	53.013	5.797	5.797	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.903	-0.955	53.058	-5.485	-5.485	0.000	0.000	0.000	0.000
254	A	259	GLY	0	-0.025	-0.035	51.742	0.042	0.042	0.000	0.000	0.000	0.000
255	A	260	ALA	0	0.000	0.009	49.355	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	261	VAL	0	0.007	0.003	43.498	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	262	ILE	0	0.005	-0.002	42.020	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	263	VAL	0	-0.005	-0.003	37.274	-0.088	-0.088	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.899	-0.954	37.384	-7.773	-7.773	0.000	0.000	0.000	0.000
260	A	265	VAL	0	-0.043	-0.038	31.788	-0.166	-0.166	0.000	0.000	0.000	0.000
261	A	266	ALA	0	-0.067	-0.017	32.464	-0.310	-0.310	0.000	0.000	0.000	0.000
262	A	267	NME	0	0.009	0.012	31.214	0.111	0.111	0.000	0.000	0.000	0.000
263	A	285	ACE	0	0.008	-0.007	41.669	-0.042	-0.042	0.000	0.000	0.000	0.000
264	A	286	TYR	0	-0.035	-0.014	41.668	0.029	0.029	0.000	0.000	0.000	0.000
265	A	287	VAL	0	0.010	0.016	45.586	-0.032	-0.032	0.000	0.000	0.000	0.000
266	A	288	VAL	0	-0.033	-0.009	47.409	0.046	0.046	0.000	0.000	0.000	0.000
267	A	289	ASP	-1	-0.856	-0.934	50.113	-5.748	-5.748	0.000	0.000	0.000	0.000
268	A	290	GLY	0	0.007	0.000	52.860	0.054	0.054	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.014	0.003	48.035	-0.043	-0.043	0.000	0.000	0.000	0.000
270	A	292	VAL	0	0.002	-0.007	44.749	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	293	HIS	0	-0.018	-0.005	42.927	-0.096	-0.096	0.000	0.000	0.000	0.000
272	A	294	TYR	0	0.004	-0.015	35.664	-0.112	-0.112	0.000	0.000	0.000	0.000
273	A	295	GLY	0	0.028	0.011	37.461	-0.105	-0.105	0.000	0.000	0.000	0.000
274	A	296	VAL	0	-0.053	-0.028	33.438	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	297	ALA	0	0.025	-0.003	29.982	-0.173	-0.173	0.000	0.000	0.000	0.000
276	A	298	ASN	0	0.021	0.036	25.377	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	299	MET	0	0.055	0.048	28.962	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	300	PRO	0	0.024	-0.013	26.038	0.012	0.012	0.000	0.000	0.000	0.000
279	A	301	GLY	0	0.018	-0.008	26.569	-0.274	-0.274	0.000	0.000	0.000	0.000
280	A	302	ALA	0	-0.019	0.003	27.595	-0.074	-0.074	0.000	0.000	0.000	0.000
281	A	303	VAL	0	-0.049	-0.017	28.248	0.137	0.137	0.000	0.000	0.000	0.000
282	A	304	PRO	0	0.029	0.021	24.617	-0.339	-0.339	0.000	0.000	0.000	0.000
283	A	305	ARG	1	0.999	1.003	23.827	11.878	11.878	0.000	0.000	0.000	0.000
284	A	306	THR	0	0.001	-0.009	23.775	-0.459	-0.459	0.000	0.000	0.000	0.000
285	A	307	SER	0	0.007	-0.019	23.608	-0.233	-0.233	0.000	0.000	0.000	0.000
286	A	308	THR	0	0.042	0.023	18.703	-0.465	-0.465	0.000	0.000	0.000	0.000
287	A	309	PHE	0	-0.027	0.005	19.266	-0.721	-0.721	0.000	0.000	0.000	0.000
288	A	310	ALA	0	-0.008	0.006	20.363	-0.342	-0.342	0.000	0.000	0.000	0.000
289	A	311	LEU	0	0.002	-0.003	16.879	-0.098	-0.098	0.000	0.000	0.000	0.000
290	A	312	THR	0	-0.044	-0.053	15.403	-0.616	-0.616	0.000	0.000	0.000	0.000
291	A	313	ASN	0	-0.025	-0.007	15.723	-1.433	-1.433	0.000	0.000	0.000	0.000
292	A	314	GLN	0	-0.048	-0.019	17.558	-0.162	-0.162	0.000	0.000	0.000	0.000
293	A	315	THR	0	0.042	0.017	12.669	-0.434	-0.434	0.000	0.000	0.000	0.000
294	A	316	LEU	0	0.022	0.028	10.545	-1.371	-1.371	0.000	0.000	0.000	0.000
295	A	317	PRO	0	-0.008	-0.014	10.923	-2.063	-2.063	0.000	0.000	0.000	0.000
296	A	318	TYR	0	0.033	0.009	10.395	-0.944	-0.944	0.000	0.000	0.000	0.000
297	A	319	VAL	0	0.016	0.016	6.885	-1.657	-1.657	0.000	0.000	0.000	0.000
298	A	320	LEU	0	0.001	-0.016	6.284	-3.906	-3.815	0.000	-0.001	-0.089	0.000
299	A	321	LYS	1	0.950	0.986	6.731	20.206	20.206	0.000	0.000	0.000	0.000
300	A	322	LEU	0	0.009	0.022	3.901	-1.863	-1.612	0.001	-0.031	-0.222	0.000
301	A	323	ALA	0	-0.024	-0.026	2.587	-7.308	-6.036	4.373	-2.675	-2.971	-0.004
302	A	324	GLU	-1	-0.991	-1.003	2.845	-48.045	-47.435	0.571	0.603	-1.784	-0.016
303	A	325	LYS	1	0.859	0.936	5.060	25.014	25.114	0.000	-0.005	-0.095	0.000
304	A	326	GLY	0	0.073	0.047	2.459	2.289	2.736	0.514	-0.375	-0.586	0.001
305	A	327	LEU	0	0.017	-0.028	3.462	3.404	3.310	0.010	0.223	-0.139	0.000
306	A	328	ASP	-1	-0.873	-0.914	6.529	-22.236	-22.236	0.000	0.000	0.000	0.000
307	A	329	ALA	0	-0.045	-0.025	6.858	2.006	2.006	0.000	0.000	0.000	0.000
308	A	330	LEU	0	-0.041	-0.036	8.014	1.626	1.626	0.000	0.000	0.000	0.000
309	A	331	LEU	0	-0.043	-0.014	10.738	1.656	1.656	0.000	0.000	0.000	0.000
310	A	332	GLU	-1	-0.943	-0.963	11.818	-20.364	-20.364	0.000	0.000	0.000	0.000
311	A	333	ASP	-1	-0.883	-0.940	12.789	-16.193	-16.193	0.000	0.000	0.000	0.000
312	A	334	ALA	0	0.011	-0.006	14.447	0.053	0.053	0.000	0.000	0.000	0.000
313	A	335	ALA	0	-0.020	-0.009	16.694	0.295	0.295	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.014	-0.012	8.854	0.117	0.117	0.000	0.000	0.000	0.000
315	A	337	LEU	0	0.047	0.025	13.050	-0.157	-0.157	0.000	0.000	0.000	0.000
316	A	338	LYS	1	0.858	0.942	14.139	12.717	12.717	0.000	0.000	0.000	0.000
317	A	339	GLY	0	0.052	0.014	13.926	0.461	0.461	0.000	0.000	0.000	0.000
318	A	340	LEU	0	-0.036	0.012	11.114	-0.248	-0.248	0.000	0.000	0.000	0.000
319	A	341	ASN	0	0.002	0.012	13.882	0.777	0.777	0.000	0.000	0.000	0.000
320	A	342	THR	0	0.014	-0.007	14.624	0.763	0.763	0.000	0.000	0.000	0.000
321	A	343	HIS	0	0.062	0.032	10.472	-1.361	-1.361	0.000	0.000	0.000	0.000
322	A	344	LYS	1	0.992	1.021	12.614	18.852	18.852	0.000	0.000	0.000	0.000
323	A	345	GLY	0	0.037	0.024	15.526	0.678	0.678	0.000	0.000	0.000	0.000
324	A	346	ARG	1	0.849	0.931	17.661	13.243	13.243	0.000	0.000	0.000	0.000
325	A	347	LEU	0	0.032	0.029	17.961	-0.523	-0.523	0.000	0.000	0.000	0.000
326	A	348	THR	0	0.008	-0.026	15.755	0.303	0.303	0.000	0.000	0.000	0.000
327	A	349	HIS	0	0.018	0.016	18.627	0.281	0.281	0.000	0.000	0.000	0.000
328	A	350	PRO	0	0.006	0.008	20.526	0.321	0.321	0.000	0.000	0.000	0.000
329	A	351	GLY	0	0.034	0.011	24.233	0.255	0.255	0.000	0.000	0.000	0.000
330	A	352	VAL	0	0.010	-0.004	21.574	0.285	0.285	0.000	0.000	0.000	0.000
331	A	353	ALA	0	0.000	-0.015	24.142	0.170	0.170	0.000	0.000	0.000	0.000
332	A	354	GLU	-1	-0.977	-0.985	25.623	-8.558	-8.558	0.000	0.000	0.000	0.000
333	A	355	ALA	0	-0.028	-0.007	27.676	0.286	0.286	0.000	0.000	0.000	0.000
334	A	356	PHE	0	-0.045	-0.030	24.715	0.343	0.343	0.000	0.000	0.000	0.000
335	A	357	GLY	0	-0.004	0.012	29.084	0.086	0.086	0.000	0.000	0.000	0.000
336	A	358	LEU	0	-0.077	-0.048	25.349	0.018	0.018	0.000	0.000	0.000	0.000
337	A	359	PRO	0	0.002	-0.023	25.255	0.023	0.023	0.000	0.000	0.000	0.000
338	A	360	TYR	0	0.012	0.016	21.226	-0.459	-0.459	0.000	0.000	0.000	0.000
339	A	361	THR	0	-0.050	-0.026	20.098	0.205	0.205	0.000	0.000	0.000	0.000
340	A	362	PRO	0	0.031	0.022	19.857	-0.495	-0.495	0.000	0.000	0.000	0.000
341	A	363	PRO	0	0.051	0.023	15.431	-0.276	-0.276	0.000	0.000	0.000	0.000
342	A	364	GLU	-1	-0.873	-0.955	15.581	-14.278	-14.278	0.000	0.000	0.000	0.000
343	A	365	GLU	-1	-0.962	-0.981	16.506	-11.839	-11.839	0.000	0.000	0.000	0.000
344	A	366	ALA	0	-0.021	-0.022	16.425	-0.272	-0.272	0.000	0.000	0.000	0.000
345	A	367	LEU	0	-0.022	-0.018	10.861	-0.592	-0.592	0.000	0.000	0.000	0.000
346	A	368	ARG	1	0.798	0.910	13.292	14.273	14.273	0.000	0.000	0.000	0.000
347	A	369	GLY	-1	-0.914	-0.942	15.447	-14.755	-14.755	0.000	0.000	0.000	0.000

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