FMO DATABASE

FMODB ID: 4NMZN

Calculation Name: 1WXQ-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WXQ

Chain ID: A

ChEMBL ID:

UniProt ID: O58261

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5339177.06249
FMO2-HF: Nuclear repulsion	5202319.578942
FMO2-HF: Total energy	-136857.483548
FMO2-MP2: Total energy	-137261.128065

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.
-9.046	-3.036	9.585	-3.705	-11.89	-0.028

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 : -0.051 / q_NPA : -0.022

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	0.020	0.018	3.448	-0.941	1.068	0.119	-0.396	-1.732	-0.001
4	A	4	GLY	0	0.025	0.015	5.671	-0.517	-0.508	0.000	-0.006	-0.003	0.000
5	A	5	VAL	0	-0.022	-0.012	9.291	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.036	0.013	12.238	-0.030	-0.030	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.029	-0.002	15.299	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.811	0.941	18.756	-0.115	-0.115	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.006	-0.014	22.069	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.063	-0.063	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.028	0.033	20.604	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.005	0.001	21.177	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.945	0.989	16.363	-0.261	-0.261	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.060	0.027	16.623	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.047	-0.001	17.786	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.067	0.025	11.154	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.052	0.029	11.388	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.001	0.027	14.090	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.086	-0.049	16.176	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.025	-0.017	10.869	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.000	-0.053	11.493	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.116	-0.035	13.094	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	23	NME	0	0.012	0.013	14.771	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	36	ACE	0	0.004	-0.009	14.592	0.009	0.009	0.000	0.000	0.000	0.000
25	A	37	ALA	0	-0.025	-0.023	15.268	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	38	ASN	0	0.034	0.031	14.652	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	39	VAL	0	0.011	0.008	9.925	0.053	0.053	0.000	0.000	0.000	0.000
28	A	40	GLY	0	-0.009	-0.011	11.077	-0.048	-0.048	0.000	0.000	0.000	0.000
29	A	41	VAL	0	-0.048	-0.021	8.118	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	42	THR	0	0.032	0.027	6.456	0.099	0.099	0.000	0.000	0.000	0.000
31	A	43	TYR	0	0.003	-0.018	7.810	-0.196	-0.196	0.000	0.000	0.000	0.000
32	A	44	ALA	0	-0.016	-0.015	5.547	0.092	0.092	0.000	0.000	0.000	0.000
33	A	45	ILE	0	-0.005	0.001	7.655	0.015	0.015	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.004	-0.001	10.959	0.076	0.076	0.000	0.000	0.000	0.000
35	A	47	ASP	-1	-0.856	-0.926	13.073	-0.257	-0.257	0.000	0.000	0.000	0.000
36	A	48	HIS	0	0.041	0.021	15.284	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	49	PRO	0	0.008	-0.014	15.290	0.043	0.043	0.000	0.000	0.000	0.000
38	A	50	CYS	0	-0.154	-0.037	18.170	0.031	0.031	0.000	0.000	0.000	0.000
39	A	51	LYS	1	0.970	0.978	21.096	0.205	0.205	0.000	0.000	0.000	0.000
40	A	52	GLU	-1	-0.937	-0.981	22.797	-0.179	-0.179	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.041	-0.019	24.963	0.010	0.010	0.000	0.000	0.000	0.000
42	A	54	GLY	0	-0.002	0.013	23.257	0.004	0.004	0.000	0.000	0.000	0.000
43	A	55	CYS	0	0.019	-0.004	24.334	0.006	0.006	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.035	-0.028	24.710	0.000	0.000	0.000	0.000	0.000	0.000
45	A	57	PRO	0	0.033	0.027	19.757	0.007	0.007	0.000	0.000	0.000	0.000
46	A	58	ASN	0	-0.033	-0.011	21.604	0.011	0.011	0.000	0.000	0.000	0.000
47	A	59	PRO	0	-0.042	-0.017	16.380	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	60	GLN	0	0.015	0.003	16.276	0.023	0.023	0.000	0.000	0.000	0.000
49	A	61	ASN	0	0.002	0.025	11.188	0.061	0.061	0.000	0.000	0.000	0.000
50	A	62	TYR	0	-0.091	-0.052	11.251	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.806	-0.897	12.586	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	64	TYR	0	-0.045	-0.014	14.990	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	65	ARG	1	0.924	0.937	16.467	0.291	0.291	0.000	0.000	0.000	0.000
54	A	66	ASN	0	0.025	0.025	18.709	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	67	GLY	0	0.004	0.009	20.523	0.006	0.006	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.017	-0.003	15.611	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	69	ALA	0	-0.059	-0.037	12.453	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	70	LEU	0	0.013	0.014	11.211	-0.037	-0.037	0.000	0.000	0.000	0.000
59	A	71	ILE	0	-0.010	-0.011	7.016	0.025	0.025	0.000	0.000	0.000	0.000
60	A	72	PRO	0	0.017	0.011	7.186	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.013	-0.004	2.437	-1.366	-1.145	1.562	-0.259	-1.524	-0.002
62	A	74	LYS	1	0.937	0.981	4.172	-0.711	-0.417	0.000	-0.033	-0.261	0.000
63	A	75	MET	0	-0.027	0.004	5.449	0.221	0.221	0.000	0.000	0.000	0.000
64	A	76	VAL	0	0.019	0.008	8.105	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.914	-0.959	11.165	0.227	0.227	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.018	-0.018	12.129	0.005	0.005	0.000	0.000	0.000	0.000
67	A	79	ALA	0	-0.051	-0.046	15.000	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	80	NME	0	-0.003	0.038	17.873	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	94	ACE	0	-0.023	-0.026	22.896	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	95	PHE	0	0.017	-0.005	17.815	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.038	0.044	17.093	0.032	0.032	0.000	0.000	0.000	0.000
72	A	97	ASP	-1	-0.972	-1.000	15.128	0.444	0.444	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.856	-0.926	13.086	0.504	0.504	0.000	0.000	0.000	0.000
74	A	99	LEU	0	-0.007	-0.015	10.562	0.136	0.136	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.913	0.969	9.802	-0.450	-0.450	0.000	0.000	0.000	0.000
76	A	101	MET	0	0.031	0.012	6.731	-0.175	-0.175	0.000	0.000	0.000	0.000
77	A	102	ALA	0	-0.026	0.009	5.571	0.317	0.317	0.000	0.000	0.000	0.000
78	A	103	SER	0	-0.015	-0.015	2.621	-5.590	-2.816	1.825	-1.849	-2.750	-0.020
79	A	104	ALA	0	0.027	0.005	4.618	-0.080	0.086	0.000	-0.027	-0.140	0.000
80	A	105	LEU	0	-0.005	-0.006	6.748	0.077	0.077	0.000	0.000	0.000	0.000
81	A	106	ILE	0	-0.006	0.013	8.256	-0.077	-0.077	0.000	0.000	0.000	0.000
82	A	107	HIS	0	0.029	0.000	11.431	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	108	VAL	0	-0.023	-0.005	14.986	-0.044	-0.044	0.000	0.000	0.000	0.000
84	A	109	VAL	0	0.028	0.015	17.254	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.741	-0.812	20.846	0.062	0.062	0.000	0.000	0.000	0.000
86	A	111	ALA	0	0.050	0.022	23.430	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	112	THR	0	-0.127	-0.097	24.985	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	113	GLY	0	0.048	0.030	27.367	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	114	LYS	1	0.891	0.964	28.977	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	115	THR	0	-0.060	-0.093	27.113	0.002	0.002	0.000	0.000	0.000	0.000
91	A	116	ASP	-1	-0.848	-0.938	29.400	0.090	0.090	0.000	0.000	0.000	0.000
92	A	117	PRO	0	0.028	0.045	27.462	0.008	0.008	0.000	0.000	0.000	0.000
93	A	118	GLU	-1	-0.908	-0.959	26.755	0.118	0.118	0.000	0.000	0.000	0.000
94	A	119	GLY	0	-0.060	-0.024	27.426	0.002	0.002	0.000	0.000	0.000	0.000
95	A	120	GLN	0	-0.042	-0.020	28.155	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	121	PRO	0	-0.012	-0.017	31.642	0.000	0.000	0.000	0.000	0.000	0.000
97	A	122	THR	0	0.055	0.043	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	123	ASP	-1	-0.969	-0.978	34.518	0.043	0.043	0.000	0.000	0.000	0.000
99	A	124	TYR	0	-0.051	-0.058	31.181	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	125	HIS	0	0.002	0.009	27.933	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	126	ASP	-1	-0.876	-0.947	28.464	0.084	0.084	0.000	0.000	0.000	0.000
102	A	127	PRO	0	0.012	0.002	23.880	0.008	0.008	0.000	0.000	0.000	0.000
103	A	128	VAL	0	0.016	0.003	23.949	0.018	0.018	0.000	0.000	0.000	0.000
104	A	129	GLU	-1	-0.915	-0.937	24.869	0.108	0.108	0.000	0.000	0.000	0.000
105	A	130	ASP	-1	-0.875	-0.959	22.815	0.142	0.142	0.000	0.000	0.000	0.000
106	A	131	ILE	0	-0.083	-0.039	18.984	0.025	0.025	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.785	-0.882	20.476	0.155	0.155	0.000	0.000	0.000	0.000
108	A	133	PHE	0	-0.056	-0.016	22.446	0.010	0.010	0.000	0.000	0.000	0.000
109	A	134	LEU	0	0.014	-0.012	15.764	0.015	0.015	0.000	0.000	0.000	0.000
110	A	135	GLU	-1	-0.759	-0.829	18.620	0.229	0.229	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.875	0.917	19.645	-0.130	-0.130	0.000	0.000	0.000	0.000
112	A	137	GLU	-1	-0.926	-0.948	20.488	0.204	0.204	0.000	0.000	0.000	0.000
113	A	138	ILE	0	-0.048	-0.028	14.734	0.021	0.021	0.000	0.000	0.000	0.000
114	A	139	ASP	-1	-0.746	-0.849	17.959	0.238	0.238	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.001	-0.023	19.874	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	141	TRP	0	-0.042	-0.005	13.052	0.002	0.002	0.000	0.000	0.000	0.000
117	A	142	ILE	0	0.007	0.000	15.045	0.000	0.000	0.000	0.000	0.000	0.000
118	A	143	TYR	0	0.031	0.011	18.693	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	144	GLY	0	-0.044	-0.031	22.250	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	145	ILE	0	-0.083	-0.039	17.782	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	146	LEU	0	-0.005	0.021	20.032	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	147	SER	0	0.031	0.008	23.058	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.944	0.973	24.882	-0.201	-0.201	0.000	0.000	0.000	0.000
124	A	149	GLY	0	-0.010	-0.001	26.547	0.006	0.006	0.000	0.000	0.000	0.000
125	A	150	TRP	0	0.020	0.006	23.971	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	151	ASP	-1	-0.878	-0.927	28.447	0.079	0.079	0.000	0.000	0.000	0.000
127	A	152	LYS	1	0.790	0.878	31.396	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	153	PHE	0	0.032	0.010	23.554	0.004	0.004	0.000	0.000	0.000	0.000
129	A	154	ALA	0	0.086	0.030	28.752	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	155	LYS	1	0.972	0.970	30.265	-0.082	-0.082	0.000	0.000	0.000	0.000
131	A	156	ARG	1	0.819	0.929	25.425	-0.127	-0.127	0.000	0.000	0.000	0.000
132	A	157	ILE	0	0.028	0.019	26.290	0.001	0.001	0.000	0.000	0.000	0.000
133	A	158	LYS	1	0.883	0.948	30.420	-0.062	-0.062	0.000	0.000	0.000	0.000
134	A	159	LEU	0	-0.055	-0.037	33.235	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	160	GLN	0	0.035	-0.009	30.397	0.000	0.000	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.867	0.945	31.727	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	162	ILE	0	0.018	0.024	25.568	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	163	LYS	1	0.969	0.991	23.579	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	164	LEU	0	0.022	0.030	24.064	0.012	0.012	0.000	0.000	0.000	0.000
140	A	165	GLU	-1	-0.786	-0.916	20.328	0.078	0.078	0.000	0.000	0.000	0.000
141	A	166	SER	0	-0.007	0.002	19.628	0.017	0.017	0.000	0.000	0.000	0.000
142	A	167	ALA	0	0.009	-0.005	20.020	0.020	0.020	0.000	0.000	0.000	0.000
143	A	168	ILE	0	-0.002	-0.003	18.708	0.019	0.019	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.031	0.019	16.130	0.028	0.028	0.000	0.000	0.000	0.000
145	A	170	GLU	-1	-0.976	-0.965	16.007	0.232	0.232	0.000	0.000	0.000	0.000
146	A	171	HIS	0	-0.072	-0.033	17.550	0.048	0.048	0.000	0.000	0.000	0.000
147	A	172	LEU	0	0.013	-0.002	15.269	0.021	0.021	0.000	0.000	0.000	0.000
148	A	173	SER	0	0.004	-0.018	13.289	0.054	0.054	0.000	0.000	0.000	0.000
149	A	174	GLY	0	-0.086	-0.038	11.907	0.102	0.102	0.000	0.000	0.000	0.000
150	A	175	ILE	0	-0.047	-0.042	11.034	0.096	0.096	0.000	0.000	0.000	0.000
151	A	176	GLY	0	0.014	0.015	8.020	0.117	0.117	0.000	0.000	0.000	0.000
152	A	177	VAL	0	-0.057	-0.016	8.907	-0.135	-0.135	0.000	0.000	0.000	0.000
153	A	178	ASN	0	-0.077	-0.028	9.715	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	179	GLU	-1	-0.897	-0.970	12.811	0.071	0.071	0.000	0.000	0.000	0.000
155	A	180	ASN	0	-0.013	-0.021	13.204	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	181	ASP	-1	-0.776	-0.885	11.051	0.070	0.070	0.000	0.000	0.000	0.000
157	A	182	VAL	0	-0.038	-0.013	14.301	0.009	0.009	0.000	0.000	0.000	0.000
158	A	183	TRP	0	-0.019	-0.014	17.526	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	184	GLU	-1	-0.911	-0.963	14.943	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	185	ALA	0	0.016	0.023	17.502	0.001	0.001	0.000	0.000	0.000	0.000
161	A	186	MET	0	-0.045	-0.032	19.172	0.002	0.002	0.000	0.000	0.000	0.000
162	A	187	HIS	0	-0.052	-0.001	21.845	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	188	LYN	0	-0.010	0.010	19.109	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.055	-0.021	22.119	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	ASN	0	-0.061	-0.022	25.102	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	191	LEU	0	0.017	0.018	23.641	0.001	0.001	0.000	0.000	0.000	0.000
167	A	192	PRO	0	-0.035	-0.014	27.330	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.857	-0.933	27.677	0.047	0.047	0.000	0.000	0.000	0.000
169	A	194	ASP	-1	-0.803	-0.879	28.795	0.067	0.067	0.000	0.000	0.000	0.000
170	A	195	PRO	0	0.095	0.050	27.662	0.001	0.001	0.000	0.000	0.000	0.000
171	A	196	THR	0	-0.125	-0.080	29.535	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	197	LYS	1	0.826	0.907	32.360	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	198	TRP	0	-0.009	-0.009	22.982	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	SER	0	-0.025	-0.025	30.221	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	GLN	0	0.047	0.001	29.278	0.012	0.012	0.000	0.000	0.000	0.000
176	A	201	ASP	-1	-0.899	-0.941	28.220	0.097	0.097	0.000	0.000	0.000	0.000
177	A	202	ASP	-1	-0.816	-0.887	27.212	0.089	0.089	0.000	0.000	0.000	0.000
178	A	203	LEU	0	-0.021	-0.013	24.680	0.009	0.009	0.000	0.000	0.000	0.000
179	A	204	LEU	0	-0.001	0.011	23.334	0.014	0.014	0.000	0.000	0.000	0.000
180	A	205	ALA	0	0.032	0.023	22.757	0.012	0.012	0.000	0.000	0.000	0.000
181	A	206	PHE	0	0.004	-0.015	18.799	0.009	0.009	0.000	0.000	0.000	0.000
182	A	207	ALA	0	-0.040	-0.025	19.302	0.013	0.013	0.000	0.000	0.000	0.000
183	A	208	SER	0	-0.029	-0.050	17.964	0.020	0.020	0.000	0.000	0.000	0.000
184	A	209	GLU	-1	-0.867	-0.935	17.187	0.154	0.154	0.000	0.000	0.000	0.000
185	A	210	ILE	0	-0.002	0.005	13.979	0.010	0.010	0.000	0.000	0.000	0.000
186	A	211	ARG	1	0.847	0.931	13.286	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	212	ARG	1	0.859	0.903	12.721	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	213	VAL	0	-0.022	0.006	10.847	0.025	0.025	0.000	0.000	0.000	0.000
189	A	214	ASN	0	-0.038	0.007	9.069	0.066	0.066	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.731	0.840	8.234	-0.711	-0.711	0.000	0.000	0.000	0.000
191	A	216	PRO	0	0.001	0.041	8.147	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	217	MET	0	0.025	-0.028	9.565	0.192	0.192	0.000	0.000	0.000	0.000
193	A	218	VAL	0	-0.039	-0.008	10.350	-0.082	-0.082	0.000	0.000	0.000	0.000
194	A	219	ILE	0	0.028	0.017	12.577	0.017	0.017	0.000	0.000	0.000	0.000
195	A	220	ALA	0	0.001	0.004	14.601	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	221	ALA	0	0.014	0.010	16.380	0.003	0.003	0.000	0.000	0.000	0.000
197	A	222	ASN	0	0.017	-0.032	19.074	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	223	LYS	1	0.818	0.914	20.723	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	224	ALA	0	0.047	0.028	22.667	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.867	-0.928	24.465	0.017	0.017	0.000	0.000	0.000	0.000
201	A	226	ALA	0	-0.060	-0.020	26.757	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	227	ALA	0	-0.005	-0.005	27.108	0.003	0.003	0.000	0.000	0.000	0.000
203	A	228	SER	0	0.046	0.036	29.071	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	229	ASP	-1	-0.810	-0.917	28.506	0.012	0.012	0.000	0.000	0.000	0.000
205	A	230	GLU	-1	-1.018	-1.002	28.935	0.030	0.030	0.000	0.000	0.000	0.000
206	A	231	GLN	0	0.029	0.003	28.583	0.000	0.000	0.000	0.000	0.000	0.000
207	A	232	ILE	0	0.012	0.014	23.532	0.006	0.006	0.000	0.000	0.000	0.000
208	A	233	LYS	1	0.915	0.958	25.203	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	234	ARG	1	0.938	0.970	26.980	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.075	0.049	21.948	0.002	0.002	0.000	0.000	0.000	0.000
211	A	236	VAL	0	-0.023	-0.011	21.459	0.007	0.007	0.000	0.000	0.000	0.000
212	A	237	ARG	1	0.900	0.945	23.148	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	238	GLU	-1	-0.912	-0.957	25.434	0.084	0.084	0.000	0.000	0.000	0.000
214	A	239	GLU	-1	-0.712	-0.879	20.560	0.145	0.145	0.000	0.000	0.000	0.000
215	A	240	GLU	-1	-0.950	-0.968	19.381	0.081	0.081	0.000	0.000	0.000	0.000
216	A	241	LYS	1	0.832	0.916	21.494	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	242	ARG	1	0.756	0.858	21.135	-0.155	-0.155	0.000	0.000	0.000	0.000
218	A	243	GLY	0	-0.015	0.013	18.867	0.012	0.012	0.000	0.000	0.000	0.000
219	A	244	TYR	0	-0.080	-0.070	15.351	0.049	0.049	0.000	0.000	0.000	0.000
220	A	245	ILE	0	0.007	0.008	12.950	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	246	VAL	0	-0.023	-0.008	15.827	0.027	0.027	0.000	0.000	0.000	0.000
222	A	247	ILE	0	-0.001	-0.003	14.016	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	248	PRO	0	-0.018	0.003	17.770	0.011	0.011	0.000	0.000	0.000	0.000
224	A	249	THR	0	0.029	-0.001	16.815	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	250	SER	0	-0.004	0.012	19.369	0.009	0.009	0.000	0.000	0.000	0.000
226	A	251	ALA	0	0.003	-0.004	18.394	-0.015	-0.015	0.000	0.000	0.000	0.000
227	A	252	ALA	0	-0.009	-0.018	19.402	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	253	ALA	0	0.092	-0.003	22.178	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	254	GLU	-1	-0.876	-0.945	15.821	-0.131	-0.131	0.000	0.000	0.000	0.000
230	A	255	LEU	0	0.016	0.012	19.149	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	256	THR	0	-0.095	-0.038	20.315	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	257	LEU	0	0.010	-0.005	21.925	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	258	ARG	1	0.986	1.040	13.084	0.184	0.184	0.000	0.000	0.000	0.000
234	A	259	LYS	1	0.846	0.920	20.303	0.012	0.012	0.000	0.000	0.000	0.000
235	A	260	ALA	0	-0.048	-0.021	22.894	0.012	0.012	0.000	0.000	0.000	0.000
236	A	261	ALA	0	0.049	0.020	22.646	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	262	LYS	1	0.942	0.952	24.711	0.056	0.056	0.000	0.000	0.000	0.000
238	A	263	ALA	0	-0.058	-0.017	28.280	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	264	GLY	0	0.030	0.014	27.868	0.004	0.004	0.000	0.000	0.000	0.000
240	A	265	PHE	0	-0.041	-0.010	24.108	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	266	ILE	0	-0.006	0.006	20.123	0.004	0.004	0.000	0.000	0.000	0.000
242	A	267	GLU	-1	-0.916	-0.968	18.488	-0.224	-0.224	0.000	0.000	0.000	0.000
243	A	268	TYR	0	-0.020	-0.013	15.972	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	269	ILE	0	0.039	-0.018	15.459	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	270	PRO	0	-0.037	-0.003	18.994	0.014	0.014	0.000	0.000	0.000	0.000
246	A	271	NME	0	0.024	0.035	22.526	0.010	0.010	0.000	0.000	0.000	0.000
247	A	287	ACE	0	0.003	-0.010	33.664	0.001	0.001	0.000	0.000	0.000	0.000
248	A	288	ALA	0	0.035	-0.006	33.231	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	289	LEU	0	-0.001	0.009	33.587	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	290	MET	0	0.027	0.015	28.383	0.004	0.004	0.000	0.000	0.000	0.000
251	A	291	VAL	0	0.039	0.016	29.587	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	292	ILE	0	-0.003	0.012	30.349	0.000	0.000	0.000	0.000	0.000	0.000
253	A	293	LYN	0	-0.014	0.024	24.852	0.003	0.003	0.000	0.000	0.000	0.000
254	A	294	GLU	-1	-0.904	-0.936	26.888	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	295	LYS	1	1.029	1.012	28.479	0.016	0.016	0.000	0.000	0.000	0.000
256	A	296	VAL	0	-0.120	-0.071	29.053	0.001	0.001	0.000	0.000	0.000	0.000
257	A	297	LEU	0	-0.061	-0.050	22.665	0.006	0.006	0.000	0.000	0.000	0.000
258	A	298	ASP	-1	-0.882	-0.924	25.235	-0.051	-0.051	0.000	0.000	0.000	0.000
259	A	299	ARG	1	0.677	0.841	26.812	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	300	PHE	0	-0.029	-0.043	22.224	0.005	0.005	0.000	0.000	0.000	0.000
261	A	301	GLY	0	0.034	0.037	22.491	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	302	SER	0	0.008	-0.002	18.796	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	303	THR	0	0.050	0.002	17.932	0.008	0.008	0.000	0.000	0.000	0.000
264	A	304	GLY	0	0.036	0.033	17.132	0.018	0.018	0.000	0.000	0.000	0.000
265	A	305	VAL	0	0.006	-0.009	12.904	0.013	0.013	0.000	0.000	0.000	0.000
266	A	306	GLN	0	-0.004	-0.005	10.020	0.032	0.032	0.000	0.000	0.000	0.000
267	A	307	GLU	-1	-0.929	-0.966	11.263	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	308	VAL	0	0.032	0.012	10.415	0.013	0.013	0.000	0.000	0.000	0.000
269	A	309	ILE	0	0.022	0.008	6.069	0.105	0.105	0.000	0.000	0.000	0.000
270	A	310	ASN	0	0.016	0.001	6.745	-0.131	-0.131	0.000	0.000	0.000	0.000
271	A	311	ARG	1	0.870	0.943	8.663	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	312	VAL	0	0.028	0.021	4.977	0.078	0.078	0.000	0.000	0.000	0.000
273	A	313	VAL	0	0.014	0.008	2.868	-0.267	0.392	0.099	-0.127	-0.632	0.000
274	A	314	PHE	0	0.004	-0.014	5.129	-0.185	-0.111	0.000	-0.002	-0.071	0.000
275	A	315	ASP	-1	-0.941	-0.961	8.258	0.039	0.039	0.000	0.000	0.000	0.000
276	A	316	LEU	0	0.046	0.017	8.006	0.006	0.006	0.000	0.000	0.000	0.000
277	A	317	LEU	0	-0.028	-0.006	2.919	0.423	-0.749	3.705	-0.503	-2.030	-0.001
278	A	318	LYS	1	0.889	0.957	6.478	-0.354	-0.354	0.000	0.000	0.000	0.000
279	A	319	LEU	0	-0.005	-0.006	2.398	-1.496	-0.744	1.346	-0.328	-1.769	-0.003
280	A	320	ILE	0	-0.066	-0.042	6.701	0.174	0.174	0.000	0.000	0.000	0.000
281	A	321	PRO	0	0.025	0.025	8.855	-0.146	-0.146	0.000	0.000	0.000	0.000
282	A	322	VAL	0	-0.001	0.003	9.975	0.134	0.134	0.000	0.000	0.000	0.000
283	A	323	TYR	0	0.029	0.010	12.379	-0.083	-0.083	0.000	0.000	0.000	0.000
284	A	324	PRO	0	-0.050	-0.004	14.390	0.058	0.058	0.000	0.000	0.000	0.000
285	A	325	VAL	0	-0.009	-0.003	17.437	0.003	0.003	0.000	0.000	0.000	0.000
286	A	326	HIS	0	-0.016	-0.004	20.901	0.001	0.001	0.000	0.000	0.000	0.000
287	A	327	ASP	-1	-0.946	-0.974	23.956	-0.141	-0.141	0.000	0.000	0.000	0.000
288	A	328	GLU	-1	-0.833	-0.949	24.823	-0.178	-0.178	0.000	0.000	0.000	0.000
289	A	329	ASN	0	-0.035	-0.014	25.798	0.013	0.013	0.000	0.000	0.000	0.000
290	A	330	LYS	1	0.816	0.911	22.422	0.199	0.199	0.000	0.000	0.000	0.000
291	A	331	LEU	0	0.020	0.030	24.279	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	332	THR	0	-0.007	-0.004	25.271	0.004	0.004	0.000	0.000	0.000	0.000
293	A	333	ASP	-1	-0.795	-0.919	20.791	-0.293	-0.293	0.000	0.000	0.000	0.000
294	A	334	GLN	0	-0.024	-0.021	22.453	0.030	0.030	0.000	0.000	0.000	0.000
295	A	335	PHE	0	-0.041	-0.034	21.478	0.017	0.017	0.000	0.000	0.000	0.000
296	A	336	GLY	0	0.017	0.021	25.569	0.009	0.009	0.000	0.000	0.000	0.000
297	A	337	ASN	0	-0.056	-0.022	22.498	0.006	0.006	0.000	0.000	0.000	0.000
298	A	338	VAL	0	0.039	0.009	22.447	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	339	LEU	0	-0.017	-0.020	18.116	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	340	PRO	0	0.008	0.024	17.771	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	341	HIS	0	0.088	0.003	13.342	-0.079	-0.079	0.000	0.000	0.000	0.000
302	A	342	VAL	0	-0.028	0.002	9.561	0.033	0.033	0.000	0.000	0.000	0.000
303	A	343	PHE	0	0.012	-0.013	8.408	-0.144	-0.144	0.000	0.000	0.000	0.000
304	A	344	LEU	0	0.017	0.015	2.439	-0.265	-0.041	0.929	-0.175	-0.978	-0.001
305	A	345	MET	0	-0.030	-0.009	6.129	-0.300	-0.300	0.000	0.000	0.000	0.000
306	A	346	LYS	1	0.982	1.000	6.821	0.268	0.268	0.000	0.000	0.000	0.000
307	A	347	LYS	1	0.901	0.966	7.875	0.393	0.393	0.000	0.000	0.000	0.000
308	A	348	GLY	0	0.072	0.033	11.251	0.024	0.024	0.000	0.000	0.000	0.000
309	A	349	SER	0	-0.059	-0.025	10.449	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	350	THR	0	0.058	0.030	13.038	0.036	0.036	0.000	0.000	0.000	0.000
311	A	351	PRO	0	-0.028	-0.040	15.072	-0.043	-0.043	0.000	0.000	0.000	0.000
312	A	352	ARG	1	0.896	0.963	16.561	0.151	0.151	0.000	0.000	0.000	0.000
313	A	353	ASP	-1	-0.803	-0.906	11.997	-0.361	-0.361	0.000	0.000	0.000	0.000
314	A	354	LEU	0	-0.063	-0.042	12.366	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	355	ALA	0	0.004	-0.002	13.432	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	356	PHE	0	-0.001	-0.010	12.698	0.030	0.030	0.000	0.000	0.000	0.000
317	A	357	LYS	1	0.868	0.956	5.693	1.573	1.573	0.000	0.000	0.000	0.000
318	A	358	VAL	0	-0.055	0.004	10.973	0.002	0.002	0.000	0.000	0.000	0.000
319	A	359	HIS	0	0.042	-0.002	13.942	0.025	0.025	0.000	0.000	0.000	0.000
320	A	360	THR	0	0.030	0.013	15.571	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	361	ASP	-1	-0.881	-0.949	16.702	-0.102	-0.102	0.000	0.000	0.000	0.000
322	A	362	LEU	0	-0.027	0.010	17.540	0.005	0.005	0.000	0.000	0.000	0.000
323	A	363	GLY	0	0.048	0.011	17.302	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	364	LYS	1	0.883	0.936	18.228	0.104	0.104	0.000	0.000	0.000	0.000
325	A	365	GLY	0	-0.033	-0.028	21.025	0.009	0.009	0.000	0.000	0.000	0.000
326	A	366	PHE	0	0.018	0.031	20.432	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	367	LEU	0	-0.057	-0.024	22.653	0.017	0.017	0.000	0.000	0.000	0.000
328	A	368	TYR	0	-0.039	-0.045	24.001	0.006	0.006	0.000	0.000	0.000	0.000
329	A	369	ALA	0	0.053	0.032	21.073	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	370	ILE	0	-0.003	-0.009	23.133	0.017	0.017	0.000	0.000	0.000	0.000
331	A	371	ASN	0	0.137	0.087	21.890	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	372	ALA	0	-0.007	-0.016	21.753	0.021	0.021	0.000	0.000	0.000	0.000
333	A	373	ARG	1	0.893	0.937	18.039	0.288	0.288	0.000	0.000	0.000	0.000
334	A	374	THR	0	-0.032	-0.021	24.284	0.018	0.018	0.000	0.000	0.000	0.000
335	A	375	LYS	1	0.906	0.949	26.192	0.143	0.143	0.000	0.000	0.000	0.000
336	A	376	ARG	1	0.967	0.991	27.307	0.122	0.122	0.000	0.000	0.000	0.000
337	A	377	ARG	1	0.911	0.960	26.610	0.112	0.112	0.000	0.000	0.000	0.000
338	A	378	VAL	0	-0.011	0.012	21.673	0.010	0.010	0.000	0.000	0.000	0.000
339	A	379	GLY	0	-0.034	-0.011	24.210	0.011	0.011	0.000	0.000	0.000	0.000
340	A	380	GLU	-1	-0.802	-0.933	21.213	-0.190	-0.190	0.000	0.000	0.000	0.000
341	A	381	ASP	-1	-0.898	-0.940	20.955	-0.147	-0.147	0.000	0.000	0.000	0.000
342	A	382	TYR	0	-0.160	-0.098	18.943	0.010	0.010	0.000	0.000	0.000	0.000
343	A	383	GLU	-1	-0.863	-0.943	16.589	-0.211	-0.211	0.000	0.000	0.000	0.000
344	A	384	LEU	0	-0.094	-0.041	12.699	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	385	GLN	0	0.015	0.002	14.778	0.005	0.005	0.000	0.000	0.000	0.000
346	A	386	PHE	0	-0.026	-0.029	10.254	-0.049	-0.049	0.000	0.000	0.000	0.000
347	A	387	ASN	0	-0.015	-0.011	13.131	0.006	0.006	0.000	0.000	0.000	0.000
348	A	388	ASP	-1	-0.780	-0.848	14.777	-0.254	-0.254	0.000	0.000	0.000	0.000
349	A	389	ILE	0	-0.051	-0.035	16.237	-0.031	-0.031	0.000	0.000	0.000	0.000
350	A	390	VAL	0	-0.033	-0.022	17.974	0.036	0.036	0.000	0.000	0.000	0.000
351	A	391	LYS	1	0.948	1.013	19.826	0.157	0.157	0.000	0.000	0.000	0.000
352	A	392	ILE	0	0.035	0.006	16.950	0.011	0.011	0.000	0.000	0.000	0.000
353	A	393	VAL	0	-0.046	-0.013	21.552	0.013	0.013	0.000	0.000	0.000	0.000
354	A	394	SER	0	0.040	-0.013	22.212	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	395	VAL	0	-0.087	-0.005	24.596	0.006	0.006	0.000	0.000	0.000	0.000
356	A	396	NME	0	0.036	0.016	25.876	-0.003	-0.003	0.000	0.000	0.000	0.000

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