FMO DATABASE

FMODB ID: M9NQZ

Calculation Name: 2Z0M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0M

Chain ID: A

ChEMBL ID:

UniProt ID: Q96XQ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5002783.773189
FMO2-HF: Nuclear repulsion	4871012.561222
FMO2-HF: Total energy	-131771.211967
FMO2-MP2: Total energy	-132156.949266

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.
-23.855	-20.057	11.478	-7.007	-8.266	-0.073

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 : 0 / q_Mulliken : -0.021 / q_NPA : -0.011

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	GLU	-1	-0.834	-0.937	3.713	-6.986	-4.842	0.016	-0.829	-1.330	0.002
4	A	4	LYS	1	0.842	0.922	5.417	3.379	3.379	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.001	-0.003	3.802	0.911	1.147	0.000	-0.032	-0.203	0.000
6	A	6	GLU	-1	-0.868	-0.925	2.528	-6.146	-3.786	2.316	-1.765	-2.911	-0.020
7	A	7	GLN	0	-0.036	-0.035	5.823	0.791	0.791	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.027	0.024	8.780	0.466	0.466	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.003	-0.015	6.404	0.396	0.396	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.845	0.924	5.318	3.243	3.243	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.817	-0.867	11.425	-0.909	-0.909	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.094	-0.022	11.029	0.129	0.129	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.002	0.007	14.496	0.101	0.101	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.023	-0.009	9.190	0.087	0.087	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.820	0.905	12.913	0.038	0.038	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.025	0.002	12.262	0.170	0.170	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.041	0.035	6.080	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.016	-0.025	12.272	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.692	-0.817	14.272	0.747	0.747	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.024	-0.001	15.444	0.096	0.096	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.001	0.015	10.815	0.126	0.126	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.001	-0.006	11.077	0.308	0.308	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.815	0.896	11.810	-0.535	-0.535	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.015	-0.040	12.814	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.012	0.014	6.285	-0.150	-0.150	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.028	0.014	8.260	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.017	-0.008	9.277	-0.226	-0.226	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.016	0.012	10.498	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.010	0.019	4.575	-0.304	-0.194	-0.001	-0.008	-0.101	0.000
30	A	30	GLN	0	-0.076	-0.021	8.539	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.004	-0.009	11.599	-0.154	-0.154	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.835	0.921	13.594	-0.905	-0.905	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.049	0.023	15.343	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.012	-0.005	15.255	0.050	0.050	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.010	18.363	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.017	-0.018	16.962	0.034	0.034	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.834	0.892	20.435	-0.360	-0.360	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.025	-0.022	20.106	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.999	1.002	22.024	-0.228	-0.228	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.073	0.034	21.760	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.015	0.011	21.058	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.035	-0.022	19.355	0.029	0.029	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	0.024	15.703	0.075	0.075	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.780	0.860	14.375	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.031	0.019	14.811	0.045	0.045	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.040	0.014	10.489	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.037	-0.013	9.966	0.137	0.137	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.021	-0.019	10.916	0.128	0.128	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.039	-0.017	11.032	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.027	0.015	4.597	-0.268	-0.217	-0.001	-0.002	-0.047	0.000
51	A	51	PRO	0	0.014	0.001	6.406	-0.425	-0.425	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.025	-0.003	7.841	-0.299	-0.299	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.040	-0.021	7.583	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.824	-0.911	2.006	-16.523	-17.626	9.148	-4.371	-3.674	-0.055
55	A	55	LEU	0	-0.056	-0.036	5.619	-0.160	-0.160	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.010	0.023	8.394	0.016	0.016	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.023	0.007	10.849	0.130	0.130	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.902	0.967	13.723	0.244	0.244	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.008	-0.024	14.397	0.089	0.089	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.052	-0.017	16.887	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.005	-0.002	16.601	0.041	0.041	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.008	0.005	19.688	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.016	0.013	21.835	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.078	0.035	24.346	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.032	0.010	27.061	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.998	0.992	26.984	0.050	0.050	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.956	-0.983	26.891	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.063	0.036	22.349	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.024	-0.023	22.442	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.891	0.937	22.143	0.110	0.110	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.017	0.000	21.517	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.026	0.014	17.177	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.017	0.005	17.214	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.023	-0.016	17.627	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.005	0.001	14.164	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.017	0.004	12.724	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.803	0.878	12.892	0.204	0.204	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.847	-0.901	14.414	-0.584	-0.584	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.003	-0.010	8.373	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.003	-0.005	9.424	-0.320	-0.320	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.797	0.893	10.885	0.761	0.761	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.065	-0.059	10.683	0.096	0.096	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.061	-0.044	7.542	-0.357	-0.357	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.995	-0.966	11.368	-0.756	-0.756	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.027	0.019	12.861	0.060	0.060	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.822	0.901	15.390	0.374	0.374	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.023	0.015	15.859	0.042	0.042	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.032	-0.015	18.672	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.785	-0.865	21.857	-0.182	-0.182	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	-0.005	24.084	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.010	-0.021	26.212	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.019	0.008	29.607	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.025	0.007	33.374	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.075	-0.001	27.773	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.039	0.015	33.417	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.074	0.024	34.032	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	1.003	0.991	34.062	0.105	0.105	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.029	0.022	31.569	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.018	-0.025	27.775	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.015	0.004	29.202	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.009	-0.008	29.597	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.879	0.939	25.518	0.162	0.162	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.058	0.017	24.687	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.926	0.981	25.166	0.219	0.219	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.002	-0.006	23.597	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.015	0.015	21.104	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.758	-0.856	16.055	-0.562	-0.562	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.008	-0.004	12.967	0.044	0.044	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.036	-0.016	17.572	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.020	0.019	18.608	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.003	-0.027	21.277	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.019	0.013	24.883	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.068	0.017	27.710	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.071	0.045	29.270	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.787	0.875	30.280	0.071	0.071	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.026	0.014	25.751	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.066	0.037	29.346	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.773	-0.836	32.064	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.035	-0.038	29.514	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.003	0.011	30.090	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.003	-0.012	31.820	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.759	0.866	35.316	0.063	0.063	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.029	0.031	33.723	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.101	-0.043	30.205	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.044	-0.031	26.217	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.754	-0.853	26.750	-0.101	-0.101	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.007	-0.009	25.527	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.013	-0.013	24.764	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.019	-0.014	22.900	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.056	-0.026	19.511	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.745	-0.868	16.551	-0.163	-0.163	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.016	0.024	12.148	0.067	0.067	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.014	-0.009	16.575	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.016	-0.008	15.067	0.059	0.059	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.004	0.000	18.989	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.754	-0.876	19.903	0.196	0.196	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.840	-0.920	21.816	0.077	0.077	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.046	0.006	24.838	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.771	-0.877	26.764	0.145	0.145	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.051	0.038	28.301	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.048	-0.029	25.269	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.051	-0.027	30.419	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.932	-0.959	32.874	0.088	0.088	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.108	-0.044	32.106	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.004	0.015	35.035	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.011	-0.020	30.930	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.015	0.007	31.927	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.792	-0.897	32.646	0.053	0.053	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.849	-0.924	31.562	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.029	-0.026	27.035	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.786	0.887	28.703	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.014	0.013	30.703	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.006	-0.005	25.533	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.010	0.007	23.977	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.018	0.002	26.849	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.003	-0.009	29.215	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.070	-0.029	23.374	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.014	-0.028	24.491	0.010	0.010	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.028	-0.014	22.646	0.025	0.025	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.777	0.891	19.942	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.808	0.894	16.596	0.151	0.151	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.021	0.006	12.390	0.054	0.054	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.014	-0.008	16.603	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.016	0.000	17.415	0.066	0.066	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.040	-0.005	18.369	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.005	-0.004	15.160	0.048	0.048	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.002	-0.018	21.187	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.021	0.008	24.536	0.032	0.032	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.052	-0.038	26.235	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.014	-0.013	25.660	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.070	0.049	29.811	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.819	-0.909	32.626	0.158	0.158	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.849	-0.933	34.180	0.108	0.108	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.009	-0.003	28.128	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.775	0.880	29.726	-0.172	-0.172	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.895	0.929	30.667	-0.092	-0.092	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.002	0.011	28.239	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.004	-0.008	25.353	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.853	0.921	27.160	-0.214	-0.214	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.843	-0.898	29.625	0.114	0.114	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.028	-0.012	26.869	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.026	-0.008	21.877	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.050	0.021	23.172	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.062	-0.031	22.049	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.022	-0.010	20.681	0.016	0.016	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.805	-0.883	17.377	0.677	0.677	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.827	-0.901	20.156	0.307	0.307	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.015	0.009	15.957	0.033	0.033	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.742	-0.838	20.236	0.309	0.309	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.036	-0.005	20.567	0.057	0.057	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.004	-0.035	21.779	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.027	0.002	23.458	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.007	0.000	25.254	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.011	0.002	27.106	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.012	0.017	27.867	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.070	-0.021	29.869	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.000	-0.001	32.452	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.874	-0.914	34.532	0.157	0.157	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.018	0.003	32.266	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.819	0.900	37.042	-0.142	-0.142	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.041	0.001	34.571	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.011	40.591	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.026	-0.011	40.086	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.014	-0.005	44.628	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.967	0.964	46.790	-0.122	-0.122	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.857	-0.910	48.879	0.123	0.123	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.707	-0.823	45.349	0.160	0.160	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.018	-0.012	47.951	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	1.015	1.020	50.871	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.016	-0.036	50.255	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.881	0.945	43.474	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	-0.017	49.566	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.098	-0.063	52.554	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.048	0.025	48.863	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.035	-0.021	48.177	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.848	0.930	50.780	-0.093	-0.093	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.896	-0.921	52.008	0.103	0.103	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.064	-0.036	49.318	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.957	0.973	51.284	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.893	-0.914	48.478	0.102	0.102	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.900	0.928	50.593	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.022	0.024	48.527	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.030	-0.018	45.183	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.005	0.007	41.659	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.008	-0.009	43.679	0.007	0.007	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.020	0.009	39.086	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.029	-0.032	42.589	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.863	0.897	40.802	-0.172	-0.172	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.008	-0.016	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.981	0.974	45.174	-0.117	-0.117	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.026	0.019	47.815	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.770	0.848	46.073	-0.149	-0.149	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.054	0.042	46.687	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.010	-0.005	49.528	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.866	0.911	52.770	-0.106	-0.106	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.028	0.015	49.200	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.030	0.019	52.695	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.913	0.968	54.250	-0.084	-0.084	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.085	-0.033	55.007	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.009	-0.019	53.583	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.891	-0.931	56.996	0.076	0.076	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.033	0.016	54.922	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.027	-0.021	52.373	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.036	0.041	50.916	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.915	-0.973	49.817	0.098	0.098	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.017	0.019	44.975	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.833	0.873	47.135	-0.091	-0.091	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.003	-0.018	45.421	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.791	-0.871	46.135	0.102	0.102	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.017	0.031	49.067	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.054	0.029	48.758	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.056	0.008	43.111	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.022	0.020	47.903	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.008	-0.009	50.897	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.861	0.920	43.623	-0.112	-0.112	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.052	0.010	45.998	0.006	0.006	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.997	1.015	48.639	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.026	-0.025	50.461	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.037	-0.019	44.916	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.858	-0.923	48.720	0.075	0.075	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.017	0.017	51.041	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.038	-0.024	45.664	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.818	0.900	45.416	-0.082	-0.082	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.954	-0.972	49.950	0.061	0.061	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.052	-0.013	52.666	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.948	-0.974	53.994	0.062	0.062	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.062	-0.033	53.066	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.806	-0.876	52.546	0.082	0.082	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.063	-0.036	49.365	0.007	0.007	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.028	0.035	45.041	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.002	-0.001	46.485	0.008	0.008	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.039	-0.003	42.580	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.028	0.006	42.359	0.005	0.005	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.748	-0.859	37.150	0.195	0.195	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.050	-0.040	39.018	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.047	-0.013	40.273	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.051	0.044	40.343	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.949	0.970	35.548	-0.190	-0.190	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.002	-0.006	37.174	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.027	0.011	38.183	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.862	-0.941	40.098	0.107	0.107	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.040	-0.027	40.862	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.006	0.018	41.210	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.022	0.016	37.082	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.012	-0.004	40.816	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.845	-0.910	40.847	0.105	0.105	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.836	0.896	41.169	-0.115	-0.115	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.004	0.008	38.172	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.011	-0.001	41.594	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.015	-0.013	37.282	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.051	0.019	41.360	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.770	-0.858	41.923	0.155	0.155	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.021	0.018	37.457	0.003	0.003	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.041	-0.012	34.196	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.020	-0.029	32.600	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.794	-0.877	28.955	0.332	0.332	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.078	0.018	25.534	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.873	0.920	22.974	-0.440	-0.440	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.036	-0.034	28.379	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.047	-0.045	31.450	-0.022	-0.022	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.013	-0.017	26.510	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.074	-0.051	27.969	-0.035	-0.035	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.755	0.840	32.242	-0.215	-0.215	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.027	0.014	31.389	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.024	0.013	33.107	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.822	0.916	33.761	-0.158	-0.158	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.069	-0.031	36.289	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.047	0.030	36.333	0.004	0.004	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.843	0.902	37.387	-0.103	-0.103	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.009	-0.022	40.371	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.011	0.004	36.231	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.894	0.960	36.602	-0.086	-0.086	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.926	0.961	35.693	-0.153	-0.153	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.041	0.019	36.540	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.805	-0.888	38.331	0.138	0.138	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.010	0.006	37.275	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.011	0.012	39.304	0.002	0.002	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.001	0.004	37.902	0.001	0.001	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.014	-0.004	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.041	-0.024	37.811	0.006	0.006	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.015	0.010	41.527	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.009	-0.017	39.396	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.852	-0.926	36.513	0.210	0.210	0.000	0.000	0.000	0.000
324	A	324	TYR	0	0.024	-0.006	36.114	0.010	0.010	0.000	0.000	0.000	0.000
325	A	325	TRP	0	-0.008	0.010	30.631	0.014	0.014	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.014	0.015	31.241	0.020	0.020	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.789	-0.862	32.169	0.222	0.222	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.930	0.960	28.567	-0.362	-0.362	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.939	-0.963	24.760	0.501	0.501	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.057	-0.018	27.894	0.012	0.012	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.763	0.871	29.154	-0.218	-0.218	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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