FMO DATABASE

FMODB ID: 6YM3Z

Calculation Name: 1WXQ-A-Xray372

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: 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	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5303829.947556
FMO2-HF: Nuclear repulsion	5167498.663078
FMO2-HF: Total energy	-136331.284478
FMO2-MP2: Total energy	-136732.672004

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.
-8.362	-2.421	13.831	-4.688	-15.079	-0.026

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 : -0.015 / q_NPA : 0.004

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	0.028	0.018	3.301	-2.275	0.709	0.592	-1.121	-2.454	0.001
4	A	4	GLY	0	0.040	0.018	5.590	-0.496	-0.501	-0.001	-0.009	0.014	0.000
5	A	5	VAL	0	-0.032	-0.023	9.366	0.139	0.139	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.034	0.006	12.114	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.070	0.027	15.278	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.767	0.893	18.754	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.023	0.001	22.190	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.048	-0.040	24.265	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.023	0.026	20.659	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.025	0.016	21.470	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.827	0.917	15.332	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.045	-0.002	17.044	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.074	-0.019	18.135	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.058	0.023	10.983	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.048	0.033	12.044	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.017	-0.011	14.037	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.067	-0.040	15.814	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.026	0.018	10.470	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.021	-0.008	10.738	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.077	-0.027	12.843	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	37	ALA	0	-0.027	-0.027	15.805	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.013	-0.006	15.502	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	39	VAL	0	0.000	0.006	9.919	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	40	GLY	0	0.004	-0.003	11.386	0.050	0.050	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.046	-0.021	8.050	-0.150	-0.150	0.000	0.000	0.000	0.000
28	A	42	THR	0	0.010	-0.015	6.536	0.135	0.135	0.000	0.000	0.000	0.000
29	A	43	TYR	0	-0.009	-0.035	7.274	-0.203	-0.203	0.000	0.000	0.000	0.000
30	A	44	ALA	0	0.008	0.023	4.601	0.061	0.114	-0.001	-0.002	-0.049	0.000
31	A	45	ILE	0	-0.013	-0.005	6.640	0.024	0.024	0.000	0.000	0.000	0.000
32	A	46	THR	0	-0.017	-0.004	10.365	0.060	0.060	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.750	-0.856	12.288	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	48	HIS	0	0.021	0.010	14.217	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	49	PRO	0	0.009	-0.001	15.403	0.017	0.017	0.000	0.000	0.000	0.000
36	A	50	CYS	0	-0.132	-0.036	18.309	0.014	0.014	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.850	0.895	19.692	0.042	0.042	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.854	-0.896	22.219	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.015	-0.006	24.261	0.003	0.003	0.000	0.000	0.000	0.000
40	A	54	GLY	0	0.018	0.016	22.762	0.000	0.000	0.000	0.000	0.000	0.000
41	A	55	CYS	0	-0.001	-0.014	23.833	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.003	-0.016	24.030	0.000	0.000	0.000	0.000	0.000	0.000
43	A	57	PRO	0	0.040	0.032	18.968	0.005	0.005	0.000	0.000	0.000	0.000
44	A	58	ASN	0	-0.048	-0.024	20.434	0.004	0.004	0.000	0.000	0.000	0.000
45	A	59	PRO	0	-0.012	0.007	15.679	0.009	0.009	0.000	0.000	0.000	0.000
46	A	60	GLN	0	0.013	-0.001	15.730	0.009	0.009	0.000	0.000	0.000	0.000
47	A	61	ASN	0	-0.006	-0.008	10.144	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	62	TYR	0	-0.066	-0.036	10.297	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	63	GLU	-1	-0.774	-0.856	11.830	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	64	TYR	0	-0.063	-0.033	14.018	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.831	0.884	16.096	0.167	0.167	0.000	0.000	0.000	0.000
52	A	66	ASN	0	-0.034	-0.025	18.123	0.007	0.007	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.012	0.016	19.806	0.007	0.007	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.014	0.001	14.762	0.005	0.005	0.000	0.000	0.000	0.000
55	A	69	ALA	0	-0.024	-0.030	12.048	0.003	0.003	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.011	0.008	10.514	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	71	ILE	0	0.020	-0.008	5.986	0.032	0.032	0.000	0.000	0.000	0.000
58	A	72	PRO	0	-0.002	0.011	6.358	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.011	-0.010	2.399	-0.988	-1.828	4.173	-0.516	-2.817	-0.004
60	A	74	LYS	1	0.878	0.942	4.436	2.393	2.784	0.000	-0.057	-0.333	0.000
61	A	75	MET	0	-0.019	-0.003	5.477	0.697	0.819	-0.001	-0.008	-0.113	0.000
62	A	76	VAL	0	0.029	0.010	8.162	-0.169	-0.169	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.782	-0.872	11.040	0.011	0.011	0.000	0.000	0.000	0.000
64	A	78	VAL	0	-0.036	-0.011	12.206	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	79	ALA	0	-0.063	-0.056	14.942	0.049	0.049	0.000	0.000	0.000	0.000
66	A	95	PHE	0	-0.004	-0.016	17.958	0.011	0.011	0.000	0.000	0.000	0.000
67	A	96	LEU	0	0.062	0.030	17.790	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	97	ASP	-1	-0.852	-0.905	15.547	-0.157	-0.157	0.000	0.000	0.000	0.000
69	A	98	ASP	-1	-0.760	-0.855	13.782	-0.249	-0.249	0.000	0.000	0.000	0.000
70	A	99	LEU	0	-0.039	-0.018	11.272	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	100	ARG	1	0.789	0.884	10.371	0.150	0.150	0.000	0.000	0.000	0.000
72	A	101	MET	0	-0.010	-0.018	7.087	0.124	0.124	0.000	0.000	0.000	0.000
73	A	102	ALA	0	0.000	0.022	5.839	-0.374	-0.374	0.000	0.000	0.000	0.000
74	A	103	SER	0	-0.031	-0.025	2.559	-4.272	-2.194	2.153	-1.666	-2.563	-0.017
75	A	104	ALA	0	0.028	0.019	4.403	0.303	0.469	-0.001	-0.032	-0.133	0.000
76	A	105	LEU	0	-0.031	-0.009	6.680	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	106	ILE	0	-0.007	-0.006	8.332	0.071	0.071	0.000	0.000	0.000	0.000
78	A	107	HIS	0	-0.007	-0.015	11.384	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.049	-0.022	15.130	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	109	VAL	0	0.031	0.011	17.263	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	110	ASP	-1	-0.738	-0.829	20.785	0.002	0.002	0.000	0.000	0.000	0.000
82	A	111	ALA	0	0.031	0.018	23.290	0.001	0.001	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.080	-0.074	24.952	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.019	0.013	27.572	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	114	LYS	1	0.773	0.881	29.192	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	115	THR	0	-0.043	-0.056	27.268	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.767	-0.877	28.936	0.002	0.002	0.000	0.000	0.000	0.000
88	A	117	PRO	0	0.020	0.024	27.251	0.000	0.000	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.902	-0.959	26.557	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	119	GLY	0	-0.032	-0.011	26.796	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	120	GLN	0	-0.047	-0.025	27.572	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	121	PRO	0	-0.020	-0.021	31.196	0.003	0.003	0.000	0.000	0.000	0.000
93	A	122	THR	0	-0.003	0.010	32.113	0.000	0.000	0.000	0.000	0.000	0.000
94	A	123	ASP	-1	-0.905	-0.952	34.322	0.001	0.001	0.000	0.000	0.000	0.000
95	A	124	TYR	0	-0.075	-0.070	30.614	0.001	0.001	0.000	0.000	0.000	0.000
96	A	125	HIS	0	-0.001	0.000	27.022	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.788	-0.878	27.996	0.030	0.030	0.000	0.000	0.000	0.000
98	A	127	PRO	0	0.010	-0.004	23.486	0.001	0.001	0.000	0.000	0.000	0.000
99	A	128	VAL	0	0.012	0.016	23.718	0.005	0.005	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.925	-0.955	24.584	0.031	0.031	0.000	0.000	0.000	0.000
101	A	130	ASP	-1	-0.825	-0.902	22.641	0.018	0.018	0.000	0.000	0.000	0.000
102	A	131	ILE	0	-0.070	-0.017	19.052	0.004	0.004	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.770	-0.857	20.720	0.044	0.044	0.000	0.000	0.000	0.000
104	A	133	PHE	0	-0.044	-0.011	23.087	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	134	LEU	0	0.013	-0.003	16.281	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	135	GLU	-1	-0.745	-0.845	18.458	0.087	0.087	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.821	0.879	19.516	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	137	GLU	-1	-0.933	-0.960	20.362	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	138	ILE	0	-0.017	-0.014	14.071	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	139	ASP	-1	-0.701	-0.788	17.992	0.061	0.061	0.000	0.000	0.000	0.000
111	A	140	TYR	0	0.012	-0.015	20.006	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	141	TRP	0	-0.048	-0.006	14.014	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	142	ILE	0	0.022	0.005	14.890	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	143	TYR	0	-0.014	-0.023	19.175	0.001	0.001	0.000	0.000	0.000	0.000
115	A	144	GLY	0	-0.020	-0.009	22.787	0.000	0.000	0.000	0.000	0.000	0.000
116	A	145	ILE	0	-0.069	-0.037	18.147	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	146	LEU	0	0.009	0.023	20.337	0.002	0.002	0.000	0.000	0.000	0.000
118	A	147	SER	0	0.007	-0.010	23.311	0.001	0.001	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.922	0.964	25.690	0.012	0.012	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.011	0.011	27.241	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	150	TRP	0	0.036	0.021	24.433	0.001	0.001	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.796	-0.887	29.030	0.023	0.023	0.000	0.000	0.000	0.000
123	A	152	LYS	1	0.927	0.943	31.848	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	153	PHE	0	0.031	0.029	23.540	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	154	ALA	0	0.058	0.016	28.796	0.003	0.003	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.789	0.861	30.416	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	156	ARG	1	0.781	0.901	24.700	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	157	ILE	0	0.007	0.020	26.317	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.848	0.914	30.400	-0.034	-0.034	0.000	0.000	0.000	0.000
130	A	159	LEU	0	-0.039	-0.017	33.449	0.000	0.000	0.000	0.000	0.000	0.000
131	A	160	GLN	0	0.012	-0.016	31.332	0.001	0.001	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.852	0.927	32.155	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	162	ILE	0	-0.010	0.014	25.786	0.004	0.004	0.000	0.000	0.000	0.000
134	A	163	LYS	1	0.843	0.924	22.807	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	164	LEU	0	0.025	0.026	24.233	0.002	0.002	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.744	-0.903	20.392	0.105	0.105	0.000	0.000	0.000	0.000
137	A	166	SER	0	-0.019	-0.029	19.783	0.004	0.004	0.000	0.000	0.000	0.000
138	A	167	ALA	0	-0.018	-0.005	20.206	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	168	ILE	0	-0.018	-0.014	18.972	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	169	ALA	0	0.043	0.026	16.056	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.891	-0.919	16.343	0.045	0.045	0.000	0.000	0.000	0.000
142	A	171	HIS	0	-0.091	-0.058	18.109	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	172	LEU	0	0.024	0.007	15.426	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	173	SER	0	0.025	-0.004	13.290	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	174	GLY	0	-0.067	-0.028	12.193	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	175	ILE	0	-0.016	-0.009	11.599	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	176	GLY	0	-0.005	0.014	8.459	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	177	VAL	0	-0.037	-0.005	9.268	0.079	0.079	0.000	0.000	0.000	0.000
149	A	178	ASN	0	-0.072	-0.053	9.228	0.072	0.072	0.000	0.000	0.000	0.000
150	A	179	GLU	-1	-0.785	-0.897	13.045	0.121	0.121	0.000	0.000	0.000	0.000
151	A	180	ASN	0	-0.070	-0.043	14.182	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	181	ASP	-1	-0.748	-0.866	11.603	0.272	0.272	0.000	0.000	0.000	0.000
153	A	182	VAL	0	-0.019	0.004	14.854	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	183	TRP	0	-0.017	-0.010	18.146	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.880	-0.934	15.916	0.204	0.204	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.012	0.008	17.894	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	186	MET	0	-0.052	-0.029	19.707	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	187	HIS	0	-0.034	-0.004	22.584	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	188	LYN	0	-0.026	-0.006	18.788	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.029	-0.008	22.367	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.099	-0.047	25.440	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.011	0.019	24.262	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	192	PRO	0	-0.024	-0.004	27.790	0.003	0.003	0.000	0.000	0.000	0.000
164	A	193	GLU	-1	-0.841	-0.935	28.238	0.068	0.068	0.000	0.000	0.000	0.000
165	A	194	ASP	-1	-0.824	-0.877	29.311	0.038	0.038	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.059	0.039	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	196	THR	0	-0.093	-0.075	29.906	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	197	LYS	1	0.817	0.895	32.626	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	198	TRP	0	0.002	0.012	23.396	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	199	SER	0	-0.039	-0.044	30.748	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	200	GLN	0	0.026	0.011	29.601	0.001	0.001	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.853	-0.924	28.348	0.033	0.033	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.799	-0.866	27.375	0.050	0.050	0.000	0.000	0.000	0.000
174	A	203	LEU	0	-0.038	-0.028	25.041	0.005	0.005	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.024	-0.003	23.634	0.001	0.001	0.000	0.000	0.000	0.000
176	A	205	ALA	0	0.028	0.017	22.943	0.003	0.003	0.000	0.000	0.000	0.000
177	A	206	PHE	0	0.019	-0.006	19.328	0.008	0.008	0.000	0.000	0.000	0.000
178	A	207	ALA	0	-0.029	-0.011	19.334	0.007	0.007	0.000	0.000	0.000	0.000
179	A	208	SER	0	-0.017	-0.029	18.035	0.001	0.001	0.000	0.000	0.000	0.000
180	A	209	GLU	-1	-0.814	-0.880	17.672	0.132	0.132	0.000	0.000	0.000	0.000
181	A	210	ILE	0	0.000	-0.011	14.359	0.017	0.017	0.000	0.000	0.000	0.000
182	A	211	ARG	1	0.781	0.849	13.523	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.796	0.864	12.954	-0.111	-0.111	0.000	0.000	0.000	0.000
184	A	213	VAL	0	-0.027	0.002	11.287	0.034	0.034	0.000	0.000	0.000	0.000
185	A	214	ASN	0	-0.074	-0.040	9.078	0.000	0.000	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.755	0.880	8.396	0.107	0.107	0.000	0.000	0.000	0.000
187	A	216	PRO	0	0.044	0.050	8.391	0.014	0.014	0.000	0.000	0.000	0.000
188	A	217	MET	0	-0.002	-0.020	9.760	0.081	0.081	0.000	0.000	0.000	0.000
189	A	218	VAL	0	-0.016	0.005	10.275	-0.034	-0.034	0.000	0.000	0.000	0.000
190	A	219	ILE	0	0.023	0.007	12.612	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	220	ALA	0	-0.007	0.005	14.554	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	221	ALA	0	0.038	0.016	16.382	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	222	ASN	0	-0.002	-0.027	19.075	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	223	LYS	1	0.784	0.886	20.762	0.002	0.002	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.048	0.033	22.597	0.000	0.000	0.000	0.000	0.000	0.000
196	A	225	ASP	-1	-0.872	-0.911	24.421	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.034	-0.012	26.626	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	227	ALA	0	0.014	0.022	26.786	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	SER	0	0.053	0.027	28.828	0.000	0.000	0.000	0.000	0.000	0.000
200	A	229	ASP	-1	-0.791	-0.900	28.017	0.014	0.014	0.000	0.000	0.000	0.000
201	A	230	GLU	-1	-0.977	-0.959	29.229	0.020	0.020	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.066	0.031	28.634	0.002	0.002	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.022	0.016	23.290	0.005	0.005	0.000	0.000	0.000	0.000
204	A	233	LYS	1	0.869	0.926	24.886	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	234	ARG	1	0.825	0.896	26.813	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	235	LEU	0	0.061	0.036	22.205	0.004	0.004	0.000	0.000	0.000	0.000
207	A	236	VAL	0	0.005	0.000	21.125	0.005	0.005	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.882	0.933	23.079	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.937	-0.957	25.880	0.044	0.044	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.723	-0.885	20.368	0.084	0.084	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.929	-0.965	19.002	0.106	0.106	0.000	0.000	0.000	0.000
212	A	241	LYS	1	0.834	0.915	21.374	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	242	ARG	1	0.774	0.874	21.165	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	243	GLY	0	-0.014	0.010	18.983	0.001	0.001	0.000	0.000	0.000	0.000
215	A	244	TYR	0	-0.100	-0.069	15.172	0.030	0.030	0.000	0.000	0.000	0.000
216	A	245	ILE	0	-0.002	0.007	12.705	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.006	-0.001	15.881	0.014	0.014	0.000	0.000	0.000	0.000
218	A	247	ILE	0	-0.010	0.004	13.625	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	248	PRO	0	0.003	0.020	17.745	0.000	0.000	0.000	0.000	0.000	0.000
220	A	249	THR	0	-0.052	-0.044	16.339	0.005	0.005	0.000	0.000	0.000	0.000
221	A	250	SER	0	0.024	-0.021	19.117	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	251	ALA	0	0.021	0.010	17.847	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	252	ALA	0	0.007	0.001	19.065	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	253	ALA	0	0.027	0.025	22.349	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.741	-0.837	14.843	-0.079	-0.079	0.000	0.000	0.000	0.000
226	A	255	LEU	0	0.006	0.000	19.026	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	256	THR	0	-0.103	-0.064	20.071	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	257	LEU	0	0.015	0.000	21.203	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	258	ARG	1	0.859	0.931	12.883	0.153	0.153	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.937	0.968	19.820	0.070	0.070	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.021	0.010	22.761	0.003	0.003	0.000	0.000	0.000	0.000
232	A	261	ALA	0	0.028	0.023	22.276	0.002	0.002	0.000	0.000	0.000	0.000
233	A	262	LYS	1	0.878	0.909	24.119	0.065	0.065	0.000	0.000	0.000	0.000
234	A	263	ALA	0	-0.042	-0.021	27.829	0.004	0.004	0.000	0.000	0.000	0.000
235	A	264	GLY	0	0.018	0.015	27.087	0.006	0.006	0.000	0.000	0.000	0.000
236	A	265	PHE	0	-0.021	0.005	22.443	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	266	ILE	0	-0.022	-0.012	19.392	0.006	0.006	0.000	0.000	0.000	0.000
238	A	267	GLU	-1	-0.803	-0.871	17.580	-0.121	-0.121	0.000	0.000	0.000	0.000
239	A	268	TYR	0	-0.023	-0.027	15.427	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	269	ILE	0	0.021	0.006	14.765	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	270	PRO	0	0.023	0.029	18.104	0.008	0.008	0.000	0.000	0.000	0.000
242	A	288	ALA	0	0.037	-0.004	32.600	0.000	0.000	0.000	0.000	0.000	0.000
243	A	289	LEU	0	0.035	-0.001	33.098	0.001	0.001	0.000	0.000	0.000	0.000
244	A	290	MET	0	0.017	0.025	28.054	0.002	0.002	0.000	0.000	0.000	0.000
245	A	291	VAL	0	0.038	0.023	29.005	0.000	0.000	0.000	0.000	0.000	0.000
246	A	292	ILE	0	-0.028	-0.012	30.125	0.003	0.003	0.000	0.000	0.000	0.000
247	A	293	LYN	0	-0.010	-0.009	25.029	0.004	0.004	0.000	0.000	0.000	0.000
248	A	294	GLU	-1	-0.896	-0.939	26.530	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	295	LYS	1	0.963	0.974	27.869	0.017	0.017	0.000	0.000	0.000	0.000
250	A	296	VAL	0	-0.059	-0.043	27.775	0.003	0.003	0.000	0.000	0.000	0.000
251	A	297	LEU	0	-0.030	-0.014	22.239	0.003	0.003	0.000	0.000	0.000	0.000
252	A	298	ASP	-1	-0.905	-0.937	24.546	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	299	ARG	1	0.727	0.851	26.794	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	300	PHE	0	-0.064	-0.038	22.028	0.005	0.005	0.000	0.000	0.000	0.000
255	A	301	GLY	0	0.004	0.018	21.982	0.003	0.003	0.000	0.000	0.000	0.000
256	A	302	SER	0	-0.014	-0.005	18.264	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	303	THR	0	0.012	-0.043	17.252	0.006	0.006	0.000	0.000	0.000	0.000
258	A	304	GLY	0	0.038	0.032	16.650	0.004	0.004	0.000	0.000	0.000	0.000
259	A	305	VAL	0	-0.015	-0.019	12.332	0.019	0.019	0.000	0.000	0.000	0.000
260	A	306	GLN	0	-0.001	-0.012	8.905	0.032	0.032	0.000	0.000	0.000	0.000
261	A	307	GLU	-1	-0.875	-0.938	10.604	0.059	0.059	0.000	0.000	0.000	0.000
262	A	308	VAL	0	0.040	0.009	10.557	0.031	0.031	0.000	0.000	0.000	0.000
263	A	309	ILE	0	0.003	0.007	5.798	0.134	0.134	0.000	0.000	0.000	0.000
264	A	310	ASN	0	0.000	-0.011	6.322	0.022	0.022	0.000	0.000	0.000	0.000
265	A	311	ARG	1	0.805	0.890	7.968	-0.119	-0.119	0.000	0.000	0.000	0.000
266	A	312	VAL	0	0.044	0.029	4.784	-0.065	0.092	0.002	-0.032	-0.126	0.000
267	A	313	VAL	0	-0.003	0.000	2.296	-0.524	-0.130	1.254	-0.235	-1.413	-0.002
268	A	314	PHE	0	-0.003	-0.026	4.632	-0.263	-0.181	-0.001	-0.003	-0.078	0.000
269	A	315	ASP	-1	-0.870	-0.916	7.615	0.167	0.167	0.000	0.000	0.000	0.000
270	A	316	LEU	0	0.050	0.024	8.477	0.003	0.003	0.000	0.000	0.000	0.000
271	A	317	LEU	0	-0.016	-0.007	2.490	-0.415	-0.583	2.575	-0.415	-1.991	-0.001
272	A	318	LYS	1	0.925	0.977	6.285	-0.363	-0.363	0.000	0.000	0.000	0.000
273	A	319	LEU	0	0.011	0.016	2.224	-0.842	-0.712	2.264	-0.439	-1.956	-0.003
274	A	320	ILE	0	-0.040	-0.019	6.410	0.017	0.017	0.000	0.000	0.000	0.000
275	A	321	PRO	0	-0.009	0.016	8.359	0.017	0.017	0.000	0.000	0.000	0.000
276	A	322	VAL	0	-0.009	0.002	9.569	0.045	0.045	0.000	0.000	0.000	0.000
277	A	323	TYR	0	0.027	0.005	12.320	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	324	PRO	0	-0.019	0.003	14.033	0.008	0.008	0.000	0.000	0.000	0.000
279	A	325	VAL	0	-0.031	-0.014	17.118	-0.023	-0.023	0.000	0.000	0.000	0.000
280	A	326	HIS	0	0.021	0.012	20.609	0.013	0.013	0.000	0.000	0.000	0.000
281	A	327	ASP	-1	-0.810	-0.879	23.835	0.015	0.015	0.000	0.000	0.000	0.000
282	A	328	GLU	-1	-0.732	-0.867	24.927	0.033	0.033	0.000	0.000	0.000	0.000
283	A	329	ASN	0	-0.069	-0.035	26.127	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	330	LYS	1	0.804	0.875	27.612	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	331	LEU	0	-0.030	-0.007	21.915	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	332	THR	0	-0.005	-0.024	22.582	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	333	ASP	-1	-0.829	-0.887	23.965	0.006	0.006	0.000	0.000	0.000	0.000
288	A	334	GLN	0	-0.015	-0.024	22.119	0.001	0.001	0.000	0.000	0.000	0.000
289	A	335	PHE	0	-0.027	-0.020	20.566	0.000	0.000	0.000	0.000	0.000	0.000
290	A	336	GLY	0	0.040	0.024	25.050	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	337	ASN	0	-0.091	-0.050	21.896	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	338	VAL	0	0.040	0.019	22.252	0.008	0.008	0.000	0.000	0.000	0.000
293	A	339	LEU	0	-0.017	-0.016	17.952	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	340	PRO	0	0.027	0.033	17.338	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	341	HIS	0	-0.001	-0.012	13.356	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	342	VAL	0	-0.027	-0.007	9.115	0.023	0.023	0.000	0.000	0.000	0.000
297	A	343	PHE	0	0.024	0.000	8.408	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	344	LEU	0	0.034	0.021	2.589	-0.553	-0.156	0.823	-0.153	-1.067	0.000
299	A	345	MET	0	-0.009	0.020	5.994	0.583	0.583	0.000	0.000	0.000	0.000
300	A	346	LYS	1	0.942	0.965	6.927	-0.539	-0.539	0.000	0.000	0.000	0.000
301	A	347	LYS	1	0.876	0.937	8.408	-0.094	-0.094	0.000	0.000	0.000	0.000
302	A	348	GLY	0	0.081	0.043	11.571	0.022	0.022	0.000	0.000	0.000	0.000
303	A	349	SER	0	-0.094	-0.048	10.807	0.060	0.060	0.000	0.000	0.000	0.000
304	A	350	THR	0	0.045	0.006	13.254	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	351	PRO	0	-0.036	-0.042	14.944	0.032	0.032	0.000	0.000	0.000	0.000
306	A	352	ARG	1	0.802	0.896	16.807	-0.172	-0.172	0.000	0.000	0.000	0.000
307	A	353	ASP	-1	-0.782	-0.874	11.944	0.414	0.414	0.000	0.000	0.000	0.000
308	A	354	LEU	0	-0.039	-0.026	12.072	0.090	0.090	0.000	0.000	0.000	0.000
309	A	355	ALA	0	0.007	-0.003	13.333	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	356	PHE	0	-0.019	-0.021	13.593	-0.028	-0.028	0.000	0.000	0.000	0.000
311	A	357	LYS	1	0.808	0.905	6.059	-1.372	-1.372	0.000	0.000	0.000	0.000
312	A	358	VAL	0	-0.048	0.005	11.034	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	359	HIS	0	-0.004	-0.035	13.789	-0.021	-0.021	0.000	0.000	0.000	0.000
314	A	360	THR	0	0.023	0.012	15.622	0.027	0.027	0.000	0.000	0.000	0.000
315	A	361	ASP	-1	-0.840	-0.921	17.064	0.123	0.123	0.000	0.000	0.000	0.000
316	A	362	LEU	0	-0.027	0.007	17.655	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	363	GLY	0	0.075	0.046	17.713	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	364	LYS	1	0.890	0.938	18.674	-0.208	-0.208	0.000	0.000	0.000	0.000
319	A	365	GLY	0	0.028	0.018	21.587	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	366	PHE	0	-0.015	0.000	19.941	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	367	LEU	0	-0.050	-0.028	22.744	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	368	TYR	0	-0.050	-0.048	24.186	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	369	ALA	0	0.057	0.040	21.060	0.004	0.004	0.000	0.000	0.000	0.000
324	A	370	ILE	0	-0.019	-0.017	23.109	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	371	ASN	0	0.029	0.029	20.333	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	372	ALA	0	0.005	-0.020	21.896	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	373	ARG	1	0.838	0.897	18.142	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	374	THR	0	-0.038	-0.038	24.252	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	375	LYS	1	0.889	0.962	26.115	-0.019	-0.019	0.000	0.000	0.000	0.000
330	A	376	ARG	1	0.950	0.977	27.057	-0.051	-0.051	0.000	0.000	0.000	0.000
331	A	377	ARG	1	0.933	0.982	26.547	-0.072	-0.072	0.000	0.000	0.000	0.000
332	A	378	VAL	0	-0.034	-0.008	21.956	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	379	GLY	0	-0.011	-0.012	24.634	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	380	GLU	-1	-0.795	-0.870	21.118	0.170	0.170	0.000	0.000	0.000	0.000
335	A	381	ASP	-1	-0.897	-0.958	20.609	0.142	0.142	0.000	0.000	0.000	0.000
336	A	382	TYR	0	-0.142	-0.092	18.888	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	383	GLU	-1	-0.868	-0.943	16.990	0.165	0.165	0.000	0.000	0.000	0.000
338	A	384	LEU	0	-0.037	-0.018	13.326	-0.024	-0.024	0.000	0.000	0.000	0.000
339	A	385	GLN	0	-0.026	-0.013	14.690	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	386	PHE	0	0.026	-0.015	10.285	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	387	ASN	0	-0.031	-0.023	12.505	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	388	ASP	-1	-0.759	-0.835	14.242	0.072	0.072	0.000	0.000	0.000	0.000
343	A	389	ILE	0	0.000	-0.010	15.652	-0.009	-0.009	0.000	0.000	0.000	0.000
344	A	390	VAL	0	-0.018	-0.003	17.229	0.005	0.005	0.000	0.000	0.000	0.000
345	A	391	LYS	1	0.817	0.917	19.614	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	392	ILE	0	0.031	0.004	16.855	0.008	0.008	0.000	0.000	0.000	0.000
347	A	393	VAL	0	-0.038	-0.015	21.514	-0.013	-0.013	0.000	0.000	0.000	0.000
348	A	394	SER	0	0.027	-0.014	21.541	0.006	0.006	0.000	0.000	0.000	0.000
349	A	395	VAL	0	-0.043	-0.005	24.701	-0.006	-0.006	0.000	0.000	0.000	0.000

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