FMO DATABASE

FMODB ID: ZV3MN

Calculation Name: 5E3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E3V

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2023-09-24

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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4500378.269338
FMO2-HF: Nuclear repulsion	4375867.115885
FMO2-HF: Total energy	-124511.153454
FMO2-MP2: Total energy	-124879.590794

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.
-4.913	-2.369	0.057	-1.368	-1.233	-0.004

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 : -0.032 / q_NPA : -0.033

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	LEU	0	-0.040	-0.015	3.285	-4.494	-2.297	0.037	-1.276	-0.958	-0.004
4	A	4	SER	0	0.027	-0.008	5.908	0.762	0.762	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.023	-0.021	7.932	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.051	-0.020	7.195	0.044	0.044	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.032	-0.052	3.173	-0.375	-0.028	0.020	-0.092	-0.275	0.000
8	A	8	ALA	0	0.000	0.010	5.505	-0.493	-0.493	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.007	-0.006	7.503	0.301	0.301	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.024	-0.010	9.573	0.253	0.253	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.004	-0.022	12.825	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.000	-0.003	14.848	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.859	-0.902	12.336	-0.778	-0.778	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.012	0.002	11.033	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.913	0.939	11.721	0.391	0.391	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.018	-0.016	14.376	0.069	0.069	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.047	0.046	14.945	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.802	-0.897	15.822	-0.377	-0.377	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.900	0.950	19.075	0.200	0.200	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.083	0.058	18.778	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.047	-0.037	19.227	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.003	0.011	20.673	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.042	0.020	21.403	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.856	0.911	15.356	0.478	0.478	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.007	0.014	20.288	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.050	-0.020	23.432	0.021	0.021	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.030	0.003	22.372	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.007	0.005	18.382	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.842	-0.931	16.890	-0.751	-0.751	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.024	-0.019	19.743	0.055	0.055	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.011	0.017	21.643	0.044	0.044	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.020	0.000	21.978	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.004	0.000	22.325	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.885	0.961	25.594	0.296	0.296	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.024	-0.042	27.252	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.855	0.978	27.250	0.305	0.305	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.045	0.024	29.121	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.023	-0.021	31.347	0.032	0.032	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.005	0.014	33.147	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.844	-0.936	31.991	-0.222	-0.222	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.009	-0.018	34.180	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.828	0.881	35.963	0.178	0.178	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.039	0.039	39.020	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.027	-0.017	37.904	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.024	-0.026	40.151	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.835	0.942	42.811	0.136	0.136	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.046	-0.031	44.677	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.022	0.000	47.061	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.039	-0.004	48.821	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.089	-0.040	51.370	0.003	0.003	0.000	0.000	0.000	0.000
51	A	67	LEU	0	0.038	0.002	41.715	0.000	0.000	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.761	-0.857	38.462	-0.161	-0.161	0.000	0.000	0.000	0.000
53	A	69	THR	0	-0.021	-0.006	36.821	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	70	LEU	0	0.045	0.019	30.300	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	71	VAL	0	0.019	0.020	31.982	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.008	0.009	31.746	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	73	ASN	0	-0.109	-0.059	30.778	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	74	PHE	0	0.028	0.035	25.172	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.013	-0.031	23.825	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	76	GLU	-1	-0.763	-0.897	17.779	-0.634	-0.634	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.918	-0.952	20.657	-0.344	-0.344	0.000	0.000	0.000	0.000
62	A	78	ASP	-1	-0.761	-0.878	22.384	-0.276	-0.276	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.018	0.009	21.240	0.003	0.003	0.000	0.000	0.000	0.000
64	A	80	ALA	0	-0.023	-0.009	18.443	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	81	ARG	1	0.804	0.877	19.694	0.255	0.255	0.000	0.000	0.000	0.000
66	A	82	ILE	0	0.015	0.003	22.712	0.010	0.010	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.874	0.925	16.539	0.734	0.734	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.131	-0.050	18.241	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	85	ILE	0	-0.028	-0.001	20.375	0.024	0.024	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.911	-0.956	21.326	-0.416	-0.416	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.808	0.870	14.482	0.623	0.623	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.021	0.004	21.047	0.013	0.013	0.000	0.000	0.000	0.000
73	A	89	THR	0	0.009	0.014	23.591	0.026	0.026	0.000	0.000	0.000	0.000
74	A	90	ASN	0	-0.008	-0.015	26.438	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	91	HIS	0	-0.090	-0.061	28.312	0.027	0.027	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.903	-0.942	24.435	-0.318	-0.318	0.000	0.000	0.000	0.000
77	A	93	VAL	0	0.025	0.024	26.660	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.875	0.925	28.646	0.199	0.199	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.027	0.013	25.753	0.011	0.011	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.026	0.005	27.641	0.002	0.002	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.844	-0.907	29.174	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	98	TYR	0	0.007	-0.003	28.545	0.017	0.017	0.000	0.000	0.000	0.000
83	A	99	PHE	0	0.054	0.029	27.352	0.008	0.008	0.000	0.000	0.000	0.000
84	A	100	LEU	0	-0.007	-0.013	29.545	0.011	0.011	0.000	0.000	0.000	0.000
85	A	101	LYS	1	0.860	0.949	32.914	0.153	0.153	0.000	0.000	0.000	0.000
86	A	102	GLU	-1	-0.805	-0.875	28.557	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.812	0.905	28.861	0.242	0.242	0.000	0.000	0.000	0.000
88	A	104	VAL	0	-0.025	0.010	34.042	0.007	0.007	0.000	0.000	0.000	0.000
89	A	105	ALA	0	-0.047	-0.013	36.543	0.013	0.013	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.018	0.005	42.058	0.002	0.002	0.000	0.000	0.000	0.000
91	A	117	ILE	0	0.000	-0.009	42.557	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	118	HIS	0	0.036	0.013	41.276	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	119	PHE	0	-0.003	-0.008	37.536	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.013	0.003	41.219	0.004	0.004	0.000	0.000	0.000	0.000
95	A	121	CYS	0	0.008	-0.006	36.690	0.001	0.001	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.007	-0.005	37.864	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	123	SER	0	0.018	-0.016	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	124	GLU	-1	-0.863	-0.911	34.672	-0.187	-0.187	0.000	0.000	0.000	0.000
99	A	125	ASP	-1	-0.801	-0.889	37.071	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	126	ILE	0	0.003	-0.003	35.414	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	127	ASN	0	0.010	0.017	31.535	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	128	ASN	0	0.029	0.010	33.473	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	129	LEU	0	0.046	0.025	35.336	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	130	SER	0	-0.046	-0.039	30.881	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	131	HIS	0	-0.026	-0.040	30.067	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	132	ALA	0	0.045	0.030	31.824	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.008	0.013	33.426	0.000	0.000	0.000	0.000	0.000	0.000
108	A	134	MET	0	-0.030	0.008	27.680	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	135	LEU	0	-0.002	-0.006	29.901	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.846	0.915	31.645	0.176	0.176	0.000	0.000	0.000	0.000
111	A	137	THR	0	-0.037	-0.024	30.614	0.008	0.008	0.000	0.000	0.000	0.000
112	A	138	ALA	0	-0.013	-0.010	28.553	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	ARG	1	0.806	0.893	30.120	0.155	0.155	0.000	0.000	0.000	0.000
114	A	140	ASP	-1	-0.783	-0.872	33.399	-0.150	-0.150	0.000	0.000	0.000	0.000
115	A	141	GLU	-1	-0.859	-0.939	32.286	-0.173	-0.173	0.000	0.000	0.000	0.000
116	A	142	VAL	0	-0.063	-0.028	26.736	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	143	ILE	0	0.000	-0.003	29.538	0.008	0.008	0.000	0.000	0.000	0.000
118	A	144	LEU	0	0.029	0.023	31.283	0.010	0.010	0.000	0.000	0.000	0.000
119	A	145	PRO	0	0.015	0.003	32.314	0.011	0.011	0.000	0.000	0.000	0.000
120	A	146	TYR	0	-0.009	0.005	25.619	0.015	0.015	0.000	0.000	0.000	0.000
121	A	147	TRP	0	0.003	-0.009	31.756	0.015	0.015	0.000	0.000	0.000	0.000
122	A	148	ARG	1	0.770	0.876	34.581	0.114	0.114	0.000	0.000	0.000	0.000
123	A	149	GLN	0	-0.032	-0.021	31.473	0.011	0.011	0.000	0.000	0.000	0.000
124	A	150	VAL	0	0.019	0.016	32.164	0.008	0.008	0.000	0.000	0.000	0.000
125	A	151	ILE	0	0.004	-0.007	35.099	0.008	0.008	0.000	0.000	0.000	0.000
126	A	152	ASN	0	-0.029	-0.032	38.666	0.007	0.007	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.098	0.059	36.300	0.005	0.005	0.000	0.000	0.000	0.000
128	A	154	VAL	0	-0.024	-0.007	37.431	0.006	0.006	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.828	0.915	39.792	0.090	0.090	0.000	0.000	0.000	0.000
130	A	156	ASP	-1	-0.867	-0.919	40.622	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	157	LEU	0	0.018	0.006	38.574	0.005	0.005	0.000	0.000	0.000	0.000
132	A	158	ALA	0	-0.056	-0.024	42.132	0.004	0.004	0.000	0.000	0.000	0.000
133	A	159	THR	0	-0.050	-0.047	44.866	0.004	0.004	0.000	0.000	0.000	0.000
134	A	160	GLN	0	-0.017	0.003	43.451	0.003	0.003	0.000	0.000	0.000	0.000
135	A	161	TYR	0	-0.019	-0.016	41.037	0.003	0.003	0.000	0.000	0.000	0.000
136	A	162	ARG	1	0.887	0.930	46.608	0.051	0.051	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.895	-0.942	50.097	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	164	ILE	0	-0.023	-0.001	46.885	0.002	0.002	0.000	0.000	0.000	0.000
139	A	165	PRO	0	-0.010	0.000	49.884	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	166	LEU	0	-0.010	-0.014	46.012	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.002	-0.006	47.073	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	SER	0	-0.014	0.000	49.366	0.003	0.003	0.000	0.000	0.000	0.000
143	A	169	ARG	1	0.915	0.944	51.826	0.022	0.022	0.000	0.000	0.000	0.000
144	A	170	THR	0	-0.061	-0.022	52.574	0.003	0.003	0.000	0.000	0.000	0.000
145	A	171	HIS	0	0.084	0.024	54.985	0.000	0.000	0.000	0.000	0.000	0.000
146	A	172	GLY	0	-0.006	0.010	58.221	0.000	0.000	0.000	0.000	0.000	0.000
147	A	173	GLN	0	0.007	-0.017	54.782	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	PRO	0	0.011	0.032	56.594	0.000	0.000	0.000	0.000	0.000	0.000
149	A	175	ALA	0	0.021	0.010	53.089	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	176	THR	0	0.008	0.009	51.263	0.000	0.000	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.013	0.022	52.539	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	178	SER	0	-0.008	-0.025	50.431	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.026	-0.005	50.558	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	LEU	0	0.047	0.026	42.880	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	181	GLY	0	0.037	0.023	45.885	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	182	LYS	1	0.795	0.888	47.354	0.047	0.047	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.758	-0.856	45.778	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	184	MET	0	0.038	0.026	41.733	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	185	ALA	0	0.003	0.007	43.380	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	186	ASN	0	-0.036	-0.025	45.793	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	187	VAL	0	-0.004	0.005	39.628	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	188	ALA	0	0.074	0.035	41.366	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	189	TYR	0	-0.034	-0.012	42.418	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	190	ARG	1	0.836	0.885	40.782	0.083	0.083	0.000	0.000	0.000	0.000
165	A	191	MET	0	0.022	0.030	36.310	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	192	GLU	-1	-0.791	-0.879	40.128	-0.099	-0.099	0.000	0.000	0.000	0.000
167	A	193	ARG	1	0.870	0.940	42.625	0.082	0.082	0.000	0.000	0.000	0.000
168	A	194	GLN	0	0.045	0.013	38.473	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	195	PHE	0	0.026	0.006	37.596	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	196	ARG	1	0.875	0.937	39.876	0.086	0.086	0.000	0.000	0.000	0.000
171	A	197	GLN	0	0.004	0.031	41.474	0.004	0.004	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.083	0.042	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	199	ASN	0	-0.022	-0.015	38.501	0.003	0.003	0.000	0.000	0.000	0.000
174	A	200	GLN	0	-0.087	-0.056	40.223	0.003	0.003	0.000	0.000	0.000	0.000
175	A	201	VAL	0	-0.016	0.003	38.262	0.002	0.002	0.000	0.000	0.000	0.000
176	A	202	GLU	-1	-0.867	-0.927	40.504	-0.115	-0.115	0.000	0.000	0.000	0.000
177	A	203	ILE	0	-0.054	-0.012	35.519	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	204	LEU	0	-0.021	0.000	39.294	0.004	0.004	0.000	0.000	0.000	0.000
179	A	205	GLY	0	0.045	0.012	39.524	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	206	LYS	1	0.806	0.947	41.439	0.119	0.119	0.000	0.000	0.000	0.000
181	A	207	ILE	0	0.025	0.001	42.173	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	208	ASN	0	-0.101	-0.057	44.456	0.007	0.007	0.000	0.000	0.000	0.000
183	A	209	GLY	0	0.063	0.028	44.836	0.005	0.005	0.000	0.000	0.000	0.000
184	A	210	ALA	0	-0.033	-0.012	45.694	0.004	0.004	0.000	0.000	0.000	0.000
185	A	211	VAL	0	-0.009	-0.007	48.002	0.005	0.005	0.000	0.000	0.000	0.000
186	A	212	GLY	0	-0.018	0.004	50.355	0.003	0.003	0.000	0.000	0.000	0.000
187	A	213	ASN	0	-0.030	-0.026	49.602	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	TYR	0	0.041	0.003	40.558	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	ASN	0	-0.004	0.000	42.640	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	216	ALA	0	0.042	0.019	46.577	0.004	0.004	0.000	0.000	0.000	0.000
191	A	217	HIS	0	0.003	0.001	45.556	0.003	0.003	0.000	0.000	0.000	0.000
192	A	218	ILE	0	0.038	0.021	46.904	0.002	0.002	0.000	0.000	0.000	0.000
193	A	219	ALA	0	0.009	0.015	49.384	0.003	0.003	0.000	0.000	0.000	0.000
194	A	220	ALA	0	-0.036	-0.021	50.145	0.004	0.004	0.000	0.000	0.000	0.000
195	A	221	TYR	0	-0.048	-0.032	49.765	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	222	PRO	0	-0.025	-0.013	52.869	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.900	-0.941	54.956	-0.076	-0.076	0.000	0.000	0.000	0.000
198	A	224	VAL	0	-0.014	-0.008	51.360	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASP	-1	-0.869	-0.915	54.737	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	226	TRP	0	0.038	-0.003	46.855	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	227	HIS	0	-0.090	-0.038	50.326	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	228	GLN	0	0.000	-0.018	52.266	0.003	0.003	0.000	0.000	0.000	0.000
203	A	229	PHE	0	0.032	0.022	45.112	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	230	SER	0	-0.033	-0.040	46.497	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	231	GLU	-1	-0.890	-0.940	46.403	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.861	-0.913	47.310	-0.097	-0.097	0.000	0.000	0.000	0.000
207	A	233	PHE	0	-0.019	-0.001	39.314	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	234	VAL	0	-0.003	0.007	41.870	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	235	THR	0	0.023	0.000	42.356	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	236	SER	0	-0.122	-0.071	43.087	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.066	-0.028	37.547	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	238	GLY	0	-0.024	-0.013	38.801	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	239	ILE	0	-0.072	-0.023	36.937	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	240	GLN	0	-0.038	-0.033	40.977	0.008	0.008	0.000	0.000	0.000	0.000
215	A	241	TRP	0	-0.003	-0.019	43.430	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	242	ASN	0	0.029	-0.021	45.428	0.008	0.008	0.000	0.000	0.000	0.000
217	A	243	PRO	0	0.054	0.046	47.228	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	244	TYR	0	0.032	0.020	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.130	-0.080	49.891	0.003	0.003	0.000	0.000	0.000	0.000
220	A	246	THR	0	-0.002	-0.012	46.773	0.000	0.000	0.000	0.000	0.000	0.000
221	A	247	GLN	0	0.053	0.027	45.824	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	248	ILE	0	-0.027	-0.012	43.021	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	249	GLU	-1	-0.812	-0.898	39.154	-0.145	-0.145	0.000	0.000	0.000	0.000
224	A	250	PRO	0	-0.035	-0.027	39.575	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	251	HIS	0	-0.005	0.020	31.239	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.857	-0.954	34.211	-0.199	-0.199	0.000	0.000	0.000	0.000
227	A	253	TYR	0	0.093	0.038	34.766	0.001	0.001	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.057	-0.024	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	255	ALA	0	0.041	0.019	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	256	GLU	-1	-0.924	-0.952	34.795	-0.134	-0.134	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.031	-0.024	33.708	0.005	0.005	0.000	0.000	0.000	0.000
232	A	258	PHE	0	-0.024	-0.023	27.772	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	259	ASP	-1	-0.807	-0.905	32.669	-0.158	-0.158	0.000	0.000	0.000	0.000
234	A	260	CYS	0	-0.099	-0.043	35.342	0.012	0.012	0.000	0.000	0.000	0.000
235	A	261	ILE	0	-0.018	-0.010	29.998	0.006	0.006	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.023	0.029	32.190	0.004	0.004	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.912	0.963	33.090	0.137	0.137	0.000	0.000	0.000	0.000
238	A	264	PHE	0	-0.009	-0.011	33.002	0.009	0.009	0.000	0.000	0.000	0.000
239	A	265	ASN	0	0.030	0.006	29.195	0.010	0.010	0.000	0.000	0.000	0.000
240	A	266	THR	0	-0.031	-0.028	32.751	0.005	0.005	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.089	-0.046	35.232	0.010	0.010	0.000	0.000	0.000	0.000
242	A	268	LEU	0	-0.012	-0.001	31.077	0.007	0.007	0.000	0.000	0.000	0.000
243	A	269	ILE	0	0.030	0.013	31.069	0.006	0.006	0.000	0.000	0.000	0.000
244	A	270	ASP	-1	-0.803	-0.859	33.575	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	271	PHE	0	0.025	0.009	35.072	0.007	0.007	0.000	0.000	0.000	0.000
246	A	272	ASP	-1	-0.775	-0.863	31.707	-0.114	-0.114	0.000	0.000	0.000	0.000
247	A	273	ARG	1	0.832	0.886	34.262	0.104	0.104	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.908	-0.940	36.206	-0.061	-0.061	0.000	0.000	0.000	0.000
249	A	275	VAL	0	-0.040	-0.016	36.053	0.007	0.007	0.000	0.000	0.000	0.000
250	A	276	TRP	0	-0.056	-0.036	31.993	0.010	0.010	0.000	0.000	0.000	0.000
251	A	277	GLY	0	0.040	0.012	36.067	0.006	0.006	0.000	0.000	0.000	0.000
252	A	278	TYR	0	-0.023	-0.018	39.412	0.007	0.007	0.000	0.000	0.000	0.000
253	A	279	ILE	0	-0.032	-0.035	35.285	0.005	0.005	0.000	0.000	0.000	0.000
254	A	280	ALA	0	-0.003	0.003	37.902	0.005	0.005	0.000	0.000	0.000	0.000
255	A	281	LEU	0	-0.028	0.000	39.312	0.005	0.005	0.000	0.000	0.000	0.000
256	A	282	ASN	0	-0.018	-0.025	41.714	0.006	0.006	0.000	0.000	0.000	0.000
257	A	283	HIS	0	0.007	0.000	36.646	0.006	0.006	0.000	0.000	0.000	0.000
258	A	284	PHE	0	-0.090	-0.032	41.785	0.004	0.004	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.849	0.928	44.477	0.018	0.018	0.000	0.000	0.000	0.000
260	A	286	GLN	0	0.037	0.035	41.066	0.001	0.001	0.000	0.000	0.000	0.000
261	A	302	VAL	0	0.050	0.026	34.974	0.001	0.001	0.000	0.000	0.000	0.000
262	A	303	ASN	0	-0.017	-0.024	28.970	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	304	PRO	0	0.054	0.036	31.517	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	305	ILE	0	0.016	0.012	24.609	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	306	ASP	-1	-0.820	-0.891	26.275	-0.100	-0.100	0.000	0.000	0.000	0.000
266	A	307	PHE	0	0.039	0.023	27.821	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	308	GLU	-1	-0.855	-0.922	27.805	-0.078	-0.078	0.000	0.000	0.000	0.000
268	A	309	ASN	0	-0.052	-0.024	23.361	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	310	SER	0	-0.021	-0.022	24.956	-0.027	-0.027	0.000	0.000	0.000	0.000
270	A	311	GLU	-1	-0.830	-0.910	27.296	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	312	GLY	0	0.004	0.004	24.932	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	313	ASN	0	-0.061	-0.056	21.104	-0.044	-0.044	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.039	0.014	24.051	-0.016	-0.016	0.000	0.000	0.000	0.000
274	A	315	GLY	0	0.014	0.020	27.255	0.001	0.001	0.000	0.000	0.000	0.000
275	A	316	LEU	0	-0.049	-0.020	20.204	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	317	SER	0	-0.016	-0.024	24.177	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	318	ASN	0	0.016	0.004	25.872	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	319	ALA	0	-0.001	0.013	25.606	0.003	0.003	0.000	0.000	0.000	0.000
279	A	320	VAL	0	-0.019	-0.013	22.124	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	321	LEU	0	-0.019	-0.013	25.348	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	322	HIS	0	0.009	-0.013	28.384	0.007	0.007	0.000	0.000	0.000	0.000
282	A	323	HIS	0	0.005	0.012	24.933	0.017	0.017	0.000	0.000	0.000	0.000
283	A	324	LEU	0	-0.059	-0.034	24.365	0.000	0.000	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.045	0.030	28.370	0.005	0.005	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.055	-0.020	31.371	0.017	0.017	0.000	0.000	0.000	0.000
286	A	327	LYS	1	0.819	0.918	27.646	0.238	0.238	0.000	0.000	0.000	0.000
287	A	328	LEU	0	0.037	0.026	31.261	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	338	THR	0	0.069	0.033	29.442	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	339	ASP	-1	-0.845	-0.926	29.129	-0.261	-0.261	0.000	0.000	0.000	0.000
290	A	340	SER	0	0.021	-0.002	24.871	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	341	THR	0	-0.025	-0.011	22.492	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	342	VAL	0	0.055	0.027	23.063	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	343	LEU	0	0.040	0.022	24.998	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	344	ARG	1	0.882	0.926	19.699	0.496	0.496	0.000	0.000	0.000	0.000
295	A	345	ASN	0	-0.033	-0.028	19.714	-0.073	-0.073	0.000	0.000	0.000	0.000
296	A	346	LEU	0	-0.006	0.018	21.954	0.010	0.010	0.000	0.000	0.000	0.000
297	A	347	GLY	0	0.029	0.003	22.597	0.019	0.019	0.000	0.000	0.000	0.000
298	A	348	VAL	0	0.012	0.012	18.700	0.006	0.006	0.000	0.000	0.000	0.000
299	A	349	GLY	0	0.030	0.009	21.183	0.013	0.013	0.000	0.000	0.000	0.000
300	A	350	ILE	0	0.021	0.016	24.382	0.022	0.022	0.000	0.000	0.000	0.000
301	A	351	GLY	0	0.039	0.011	21.217	0.016	0.016	0.000	0.000	0.000	0.000
302	A	352	TYR	0	-0.003	-0.017	17.961	0.004	0.004	0.000	0.000	0.000	0.000
303	A	353	ALA	0	0.007	0.023	22.503	0.022	0.022	0.000	0.000	0.000	0.000
304	A	354	LEU	0	0.015	0.003	24.116	0.021	0.021	0.000	0.000	0.000	0.000
305	A	355	ILE	0	-0.029	-0.001	19.634	0.017	0.017	0.000	0.000	0.000	0.000
306	A	356	ALA	0	0.007	0.028	23.134	0.023	0.023	0.000	0.000	0.000	0.000
307	A	357	TYR	0	-0.002	-0.010	26.320	0.017	0.017	0.000	0.000	0.000	0.000
308	A	358	GLN	0	-0.004	-0.019	21.900	0.006	0.006	0.000	0.000	0.000	0.000
309	A	359	SER	0	-0.083	-0.039	24.686	0.014	0.014	0.000	0.000	0.000	0.000
310	A	360	THR	0	-0.008	-0.038	26.875	0.011	0.011	0.000	0.000	0.000	0.000
311	A	361	LEU	0	-0.049	-0.021	29.996	0.010	0.010	0.000	0.000	0.000	0.000
312	A	362	LYS	1	0.820	0.909	24.493	0.115	0.115	0.000	0.000	0.000	0.000
313	A	363	GLY	0	-0.005	-0.014	29.708	0.012	0.012	0.000	0.000	0.000	0.000
314	A	364	VAL	0	0.028	0.020	31.946	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	365	SER	0	-0.046	-0.007	32.831	0.007	0.007	0.000	0.000	0.000	0.000
316	A	366	LYS	1	0.800	0.891	29.636	0.077	0.077	0.000	0.000	0.000	0.000

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