FMO DATABASE

FMODB ID: 2NYKR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5295608.98005
FMO2-HF: Nuclear repulsion	5159279.674014
FMO2-HF: Total energy	-136329.306036
FMO2-MP2: Total energy	-136730.895527

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.
-8.54	-2.271	11.343	-3.906	-13.704	-0.024

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 : -0.011 / q_NPA : 0.005

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	0.016	0.011	3.288	-2.033	0.423	0.566	-0.579	-2.443	0.001
4	A	4	GLY	0	0.031	0.017	5.395	-0.635	-0.636	-0.001	-0.013	0.015	0.000
5	A	5	VAL	0	-0.013	-0.012	9.084	0.123	0.123	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.032	0.011	11.962	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.008	15.110	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.783	0.906	18.565	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.001	21.839	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.050	-0.048	24.027	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.038	0.028	20.644	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.021	0.011	21.274	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.843	0.933	15.129	0.048	0.048	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.082	0.039	16.774	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.051	-0.003	17.885	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.072	0.031	11.111	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.065	0.046	11.924	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.017	-0.013	14.110	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.091	-0.054	16.082	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.020	-0.007	10.810	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.012	-0.018	11.049	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.087	-0.032	13.038	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	37	ALA	0	-0.022	-0.024	15.724	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	38	ASN	0	0.003	0.011	14.886	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	39	VAL	0	0.002	0.001	9.890	-0.024	-0.024	0.000	0.000	0.000	0.000
26	A	40	GLY	0	0.004	0.000	11.359	0.042	0.042	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.052	-0.028	8.016	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	42	THR	0	0.019	0.000	6.448	0.132	0.132	0.000	0.000	0.000	0.000
29	A	43	TYR	0	-0.027	-0.045	7.482	-0.195	-0.195	0.000	0.000	0.000	0.000
30	A	44	ALA	0	-0.020	-0.015	5.072	0.094	0.094	0.000	0.000	0.000	0.000
31	A	45	ILE	0	0.002	0.006	7.206	0.022	0.022	0.000	0.000	0.000	0.000
32	A	46	THR	0	0.000	0.007	10.726	0.062	0.062	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.758	-0.861	12.606	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	48	HIS	0	0.032	0.012	15.134	0.008	0.008	0.000	0.000	0.000	0.000
35	A	49	PRO	0	-0.001	-0.013	15.233	0.019	0.019	0.000	0.000	0.000	0.000
36	A	50	CYS	0	-0.119	-0.017	18.050	0.016	0.016	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.835	0.887	20.125	0.045	0.045	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.849	-0.918	22.642	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.019	0.000	24.837	0.002	0.002	0.000	0.000	0.000	0.000
40	A	54	GLY	0	0.001	0.009	23.187	0.000	0.000	0.000	0.000	0.000	0.000
41	A	55	CYS	0	0.033	-0.006	24.264	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.065	-0.035	24.387	0.000	0.000	0.000	0.000	0.000	0.000
43	A	57	PRO	0	0.046	0.040	19.433	0.006	0.006	0.000	0.000	0.000	0.000
44	A	58	ASN	0	-0.018	-0.016	21.171	0.001	0.001	0.000	0.000	0.000	0.000
45	A	59	PRO	0	-0.018	0.009	15.945	0.005	0.005	0.000	0.000	0.000	0.000
46	A	60	GLN	0	0.003	-0.008	15.879	0.016	0.016	0.000	0.000	0.000	0.000
47	A	61	ASN	0	0.008	0.001	10.416	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	62	TYR	0	-0.066	-0.035	10.935	-0.094	-0.094	0.000	0.000	0.000	0.000
49	A	63	GLU	-1	-0.802	-0.879	12.207	-0.241	-0.241	0.000	0.000	0.000	0.000
50	A	64	TYR	0	-0.036	-0.018	14.527	0.000	0.000	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.908	0.928	16.277	0.180	0.180	0.000	0.000	0.000	0.000
52	A	66	ASN	0	-0.037	-0.018	18.231	0.006	0.006	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.006	0.008	20.030	0.006	0.006	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.032	-0.009	15.144	0.006	0.006	0.000	0.000	0.000	0.000
55	A	69	ALA	0	-0.039	-0.029	12.184	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	70	LEU	0	-0.002	0.012	10.745	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	71	ILE	0	-0.009	-0.015	6.305	0.019	0.019	0.000	0.000	0.000	0.000
58	A	72	PRO	0	0.027	0.028	6.749	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.016	-0.012	2.357	-1.077	-1.373	2.886	-0.384	-2.205	-0.004
60	A	74	LYS	1	0.889	0.953	4.482	2.362	2.685	-0.001	-0.037	-0.285	0.000
61	A	75	MET	0	-0.015	0.006	5.576	0.654	0.765	-0.001	-0.007	-0.103	0.000
62	A	76	VAL	0	0.032	0.014	8.219	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.840	-0.917	10.809	0.019	0.019	0.000	0.000	0.000	0.000
64	A	78	VAL	0	-0.036	-0.027	11.955	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	79	ALA	0	-0.038	-0.009	14.790	0.047	0.047	0.000	0.000	0.000	0.000
66	A	95	PHE	0	0.014	-0.011	17.639	0.011	0.011	0.000	0.000	0.000	0.000
67	A	96	LEU	0	0.027	0.030	17.224	-0.021	-0.021	0.000	0.000	0.000	0.000
68	A	97	ASP	-1	-0.850	-0.930	15.151	-0.149	-0.149	0.000	0.000	0.000	0.000
69	A	98	ASP	-1	-0.846	-0.918	13.165	-0.239	-0.239	0.000	0.000	0.000	0.000
70	A	99	LEU	0	0.009	-0.006	10.640	-0.081	-0.081	0.000	0.000	0.000	0.000
71	A	100	ARG	1	0.816	0.903	9.890	0.141	0.141	0.000	0.000	0.000	0.000
72	A	101	MET	0	0.037	0.016	6.634	0.135	0.135	0.000	0.000	0.000	0.000
73	A	102	ALA	0	-0.025	0.006	5.613	-0.357	-0.357	0.000	0.000	0.000	0.000
74	A	103	SER	0	-0.015	-0.008	2.568	-4.506	-2.351	2.219	-1.713	-2.661	-0.016
75	A	104	ALA	0	0.032	0.010	4.375	0.342	0.528	-0.001	-0.038	-0.147	0.000
76	A	105	LEU	0	-0.008	-0.002	6.670	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	106	ILE	0	-0.005	0.013	8.214	0.026	0.026	0.000	0.000	0.000	0.000
78	A	107	HIS	0	0.007	-0.011	11.258	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.035	-0.011	14.854	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	109	VAL	0	0.033	0.015	17.262	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	110	ASP	-1	-0.736	-0.826	20.814	0.008	0.008	0.000	0.000	0.000	0.000
82	A	111	ALA	0	0.033	0.018	23.469	0.001	0.001	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.103	-0.076	25.072	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	113	GLY	0	0.045	0.029	27.486	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	114	LYS	1	0.791	0.905	29.018	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	115	THR	0	-0.049	-0.073	27.109	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	116	ASP	-1	-0.801	-0.912	29.229	0.007	0.007	0.000	0.000	0.000	0.000
88	A	117	PRO	0	0.007	0.035	27.352	0.000	0.000	0.000	0.000	0.000	0.000
89	A	118	GLU	-1	-0.903	-0.965	26.624	0.000	0.000	0.000	0.000	0.000	0.000
90	A	119	GLY	0	-0.050	-0.021	27.201	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	120	GLN	0	-0.057	-0.032	27.939	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	121	PRO	0	-0.007	-0.015	31.451	0.003	0.003	0.000	0.000	0.000	0.000
93	A	122	THR	0	0.026	0.035	32.158	0.000	0.000	0.000	0.000	0.000	0.000
94	A	123	ASP	-1	-0.905	-0.953	34.531	0.006	0.006	0.000	0.000	0.000	0.000
95	A	124	TYR	0	-0.097	-0.085	30.726	0.000	0.000	0.000	0.000	0.000	0.000
96	A	125	HIS	0	-0.016	-0.011	27.247	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.792	-0.883	28.105	0.040	0.040	0.000	0.000	0.000	0.000
98	A	127	PRO	0	0.048	0.020	23.750	0.002	0.002	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.029	-0.016	23.902	0.006	0.006	0.000	0.000	0.000	0.000
100	A	129	GLU	-1	-0.920	-0.941	24.912	0.042	0.042	0.000	0.000	0.000	0.000
101	A	130	ASP	-1	-0.845	-0.918	22.824	0.028	0.028	0.000	0.000	0.000	0.000
102	A	131	ILE	0	-0.085	-0.036	19.071	0.005	0.005	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.760	-0.849	20.491	0.062	0.062	0.000	0.000	0.000	0.000
104	A	133	PHE	0	-0.059	-0.016	22.605	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	134	LEU	0	0.018	-0.008	16.487	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	135	GLU	-1	-0.746	-0.839	18.300	0.110	0.110	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.845	0.885	19.373	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	137	GLU	-1	-0.933	-0.954	20.268	0.008	0.008	0.000	0.000	0.000	0.000
109	A	138	ILE	0	-0.041	-0.026	14.002	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	139	ASP	-1	-0.728	-0.818	17.826	0.088	0.088	0.000	0.000	0.000	0.000
111	A	140	TYR	0	0.002	-0.020	19.710	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	141	TRP	0	-0.048	-0.003	13.372	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	142	ILE	0	0.025	0.005	14.744	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	143	TYR	0	0.022	0.001	18.768	0.000	0.000	0.000	0.000	0.000	0.000
115	A	144	GLY	0	-0.047	-0.027	22.322	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	145	ILE	0	-0.069	-0.031	17.973	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	146	LEU	0	0.016	0.029	20.096	0.002	0.002	0.000	0.000	0.000	0.000
118	A	147	SER	0	0.024	0.009	23.119	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.951	0.972	25.264	0.001	0.001	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.000	0.005	26.609	0.000	0.000	0.000	0.000	0.000	0.000
121	A	150	TRP	0	0.036	0.021	24.211	0.001	0.001	0.000	0.000	0.000	0.000
122	A	151	ASP	-1	-0.805	-0.879	28.503	0.031	0.031	0.000	0.000	0.000	0.000
123	A	152	LYS	1	0.840	0.901	31.487	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	153	PHE	0	0.028	0.013	23.417	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	154	ALA	0	0.079	0.022	28.795	0.003	0.003	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.845	0.887	30.305	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	156	ARG	1	0.825	0.934	24.820	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	157	ILE	0	0.033	0.017	26.216	0.002	0.002	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.864	0.941	30.447	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	159	LEU	0	-0.049	-0.033	33.261	0.000	0.000	0.000	0.000	0.000	0.000
131	A	160	GLN	0	0.013	-0.012	30.669	0.001	0.001	0.000	0.000	0.000	0.000
132	A	161	LYS	1	0.850	0.929	31.993	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	162	ILE	0	-0.008	0.009	25.744	0.003	0.003	0.000	0.000	0.000	0.000
134	A	163	LYS	1	0.889	0.964	22.623	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	164	LEU	0	0.018	0.025	24.103	0.002	0.002	0.000	0.000	0.000	0.000
136	A	165	GLU	-1	-0.787	-0.924	20.175	0.119	0.119	0.000	0.000	0.000	0.000
137	A	166	SER	0	0.001	-0.029	19.784	0.003	0.003	0.000	0.000	0.000	0.000
138	A	167	ALA	0	-0.024	-0.005	20.114	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	168	ILE	0	-0.006	-0.006	18.744	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	169	ALA	0	0.035	0.020	16.079	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	170	GLU	-1	-0.962	-0.956	16.037	0.068	0.068	0.000	0.000	0.000	0.000
142	A	171	HIS	0	-0.078	-0.046	17.497	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	172	LEU	0	0.012	0.001	15.322	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	173	SER	0	0.003	-0.026	13.309	0.004	0.004	0.000	0.000	0.000	0.000
145	A	174	GLY	0	-0.098	-0.042	11.855	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	175	ILE	0	-0.040	-0.033	11.149	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.013	0.016	8.070	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	177	VAL	0	-0.047	-0.011	8.954	0.106	0.106	0.000	0.000	0.000	0.000
149	A	178	ASN	0	-0.071	-0.036	9.203	0.066	0.066	0.000	0.000	0.000	0.000
150	A	179	GLU	-1	-0.795	-0.902	12.820	0.131	0.131	0.000	0.000	0.000	0.000
151	A	180	ASN	0	-0.069	-0.052	14.201	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	181	ASP	-1	-0.752	-0.870	11.457	0.339	0.339	0.000	0.000	0.000	0.000
153	A	182	VAL	0	-0.024	-0.007	14.719	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	183	TRP	0	-0.034	-0.020	17.906	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	184	GLU	-1	-0.871	-0.929	15.649	0.232	0.232	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.018	0.022	17.682	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	186	MET	0	-0.026	-0.024	19.478	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	187	HIS	0	-0.057	-0.007	22.298	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	188	LYN	0	-0.033	-0.013	18.739	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	189	LEU	0	-0.053	-0.020	22.255	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	190	ASN	0	-0.079	-0.035	25.356	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.033	0.030	24.021	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	192	PRO	0	-0.043	-0.018	27.638	0.002	0.002	0.000	0.000	0.000	0.000
164	A	193	GLU	-1	-0.846	-0.931	27.990	0.082	0.082	0.000	0.000	0.000	0.000
165	A	194	ASP	-1	-0.825	-0.873	29.080	0.047	0.047	0.000	0.000	0.000	0.000
166	A	195	PRO	0	0.087	0.053	27.671	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	196	THR	0	-0.093	-0.068	29.573	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	197	LYS	1	0.819	0.893	32.450	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	198	TRP	0	-0.003	0.002	23.029	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	199	SER	0	-0.053	-0.049	30.544	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	200	GLN	0	0.038	0.004	29.400	0.003	0.003	0.000	0.000	0.000	0.000
172	A	201	ASP	-1	-0.889	-0.937	28.268	0.045	0.045	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.789	-0.866	27.323	0.063	0.063	0.000	0.000	0.000	0.000
174	A	203	LEU	0	-0.023	-0.011	24.827	0.006	0.006	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.007	0.004	23.403	0.004	0.004	0.000	0.000	0.000	0.000
176	A	205	ALA	0	0.021	0.022	22.763	0.005	0.005	0.000	0.000	0.000	0.000
177	A	206	PHE	0	0.003	-0.016	19.150	0.010	0.010	0.000	0.000	0.000	0.000
178	A	207	ALA	0	-0.038	-0.029	19.347	0.009	0.009	0.000	0.000	0.000	0.000
179	A	208	SER	0	-0.020	-0.033	17.977	0.004	0.004	0.000	0.000	0.000	0.000
180	A	209	GLU	-1	-0.813	-0.884	17.529	0.163	0.163	0.000	0.000	0.000	0.000
181	A	210	ILE	0	-0.010	-0.004	14.167	0.020	0.020	0.000	0.000	0.000	0.000
182	A	211	ARG	1	0.795	0.871	13.359	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	212	ARG	1	0.828	0.883	12.647	-0.137	-0.137	0.000	0.000	0.000	0.000
184	A	213	VAL	0	-0.018	0.000	11.170	0.040	0.040	0.000	0.000	0.000	0.000
185	A	214	ASN	0	-0.055	-0.017	9.151	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.729	0.842	8.186	0.065	0.065	0.000	0.000	0.000	0.000
187	A	216	PRO	0	0.005	0.039	7.914	0.012	0.012	0.000	0.000	0.000	0.000
188	A	217	MET	0	0.020	-0.027	9.463	0.111	0.111	0.000	0.000	0.000	0.000
189	A	218	VAL	0	-0.043	-0.012	10.351	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	219	ILE	0	0.031	0.017	12.551	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	220	ALA	0	-0.010	0.001	14.596	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	221	ALA	0	0.016	0.012	16.462	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	222	ASN	0	0.014	-0.029	19.064	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	223	LYS	1	0.795	0.900	20.771	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	224	ALA	0	0.058	0.033	22.628	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	225	ASP	-1	-0.861	-0.890	24.442	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.048	-0.018	26.687	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	227	ALA	0	0.003	0.004	27.074	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	SER	0	0.051	0.026	29.070	0.000	0.000	0.000	0.000	0.000	0.000
200	A	229	ASP	-1	-0.789	-0.907	28.445	0.021	0.021	0.000	0.000	0.000	0.000
201	A	230	GLU	-1	-1.003	-0.987	28.909	0.027	0.027	0.000	0.000	0.000	0.000
202	A	231	GLN	0	0.074	0.035	28.832	0.002	0.002	0.000	0.000	0.000	0.000
203	A	232	ILE	0	0.011	0.014	23.475	0.005	0.005	0.000	0.000	0.000	0.000
204	A	233	LYS	1	0.888	0.941	25.235	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	234	ARG	1	0.879	0.934	26.980	-0.027	-0.027	0.000	0.000	0.000	0.000
206	A	235	LEU	0	0.073	0.045	22.215	0.003	0.003	0.000	0.000	0.000	0.000
207	A	236	VAL	0	-0.012	-0.011	21.368	0.006	0.006	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.887	0.941	23.188	-0.050	-0.050	0.000	0.000	0.000	0.000
209	A	238	GLU	-1	-0.925	-0.958	25.518	0.057	0.057	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.710	-0.881	20.608	0.102	0.102	0.000	0.000	0.000	0.000
211	A	240	GLU	-1	-0.933	-0.962	19.004	0.133	0.133	0.000	0.000	0.000	0.000
212	A	241	LYS	1	0.831	0.916	21.605	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	242	ARG	1	0.764	0.862	21.264	-0.093	-0.093	0.000	0.000	0.000	0.000
214	A	243	GLY	0	-0.009	0.015	18.742	0.005	0.005	0.000	0.000	0.000	0.000
215	A	244	TYR	0	-0.078	-0.054	15.265	0.036	0.036	0.000	0.000	0.000	0.000
216	A	245	ILE	0	0.004	0.010	12.942	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.028	-0.015	15.878	0.015	0.015	0.000	0.000	0.000	0.000
218	A	247	ILE	0	-0.006	0.002	13.917	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	248	PRO	0	0.000	0.015	17.744	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	249	THR	0	-0.020	-0.029	16.542	0.003	0.003	0.000	0.000	0.000	0.000
221	A	250	SER	0	-0.001	-0.027	19.315	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	ALA	0	-0.003	-0.009	18.336	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	252	ALA	0	-0.010	-0.016	19.361	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	253	ALA	0	0.058	0.022	22.248	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	254	GLU	-1	-0.738	-0.842	15.093	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	255	LEU	0	0.013	0.005	19.116	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	256	THR	0	-0.088	-0.042	20.194	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	257	LEU	0	0.021	0.002	21.685	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	258	ARG	1	0.967	1.002	13.101	0.161	0.161	0.000	0.000	0.000	0.000
230	A	259	LYS	1	0.829	0.918	20.082	0.076	0.076	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.038	-0.020	22.714	0.009	0.009	0.000	0.000	0.000	0.000
232	A	261	ALA	0	0.053	0.022	22.347	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	262	LYS	1	0.945	0.953	24.451	0.069	0.069	0.000	0.000	0.000	0.000
234	A	263	ALA	0	-0.059	-0.016	28.006	0.003	0.003	0.000	0.000	0.000	0.000
235	A	264	GLY	0	0.025	0.008	27.539	0.005	0.005	0.000	0.000	0.000	0.000
236	A	265	PHE	0	-0.037	-0.008	23.176	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	266	ILE	0	-0.001	0.014	19.599	0.007	0.007	0.000	0.000	0.000	0.000
238	A	267	GLU	-1	-0.823	-0.906	18.071	-0.129	-0.129	0.000	0.000	0.000	0.000
239	A	268	TYR	0	-0.055	-0.028	15.614	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	269	ILE	0	0.041	-0.001	15.594	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	270	PRO	0	-0.005	0.025	18.656	0.008	0.008	0.000	0.000	0.000	0.000
242	A	288	ALA	0	0.055	0.003	32.973	0.000	0.000	0.000	0.000	0.000	0.000
243	A	289	LEU	0	-0.019	0.002	33.348	0.001	0.001	0.000	0.000	0.000	0.000
244	A	290	MET	0	0.027	0.007	28.185	0.002	0.002	0.000	0.000	0.000	0.000
245	A	291	VAL	0	0.028	0.012	29.371	0.000	0.000	0.000	0.000	0.000	0.000
246	A	292	ILE	0	0.000	0.006	30.191	0.002	0.002	0.000	0.000	0.000	0.000
247	A	293	LYN	0	0.009	-0.001	25.192	0.004	0.004	0.000	0.000	0.000	0.000
248	A	294	GLU	-1	-0.909	-0.941	26.674	-0.033	-0.033	0.000	0.000	0.000	0.000
249	A	295	LYS	1	0.982	0.993	28.230	0.015	0.015	0.000	0.000	0.000	0.000
250	A	296	VAL	0	-0.094	-0.057	28.598	0.003	0.003	0.000	0.000	0.000	0.000
251	A	297	LEU	0	-0.036	-0.036	22.500	0.003	0.003	0.000	0.000	0.000	0.000
252	A	298	ASP	-1	-0.913	-0.936	25.003	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	299	ARG	1	0.678	0.841	27.174	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	300	PHE	0	-0.037	-0.045	22.096	0.005	0.005	0.000	0.000	0.000	0.000
255	A	301	GLY	0	0.038	0.037	22.273	0.004	0.004	0.000	0.000	0.000	0.000
256	A	302	SER	0	0.005	0.001	18.455	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	303	THR	0	0.012	-0.027	17.375	0.006	0.006	0.000	0.000	0.000	0.000
258	A	304	GLY	0	0.032	0.027	16.965	0.006	0.006	0.000	0.000	0.000	0.000
259	A	305	VAL	0	-0.017	-0.019	12.720	0.023	0.023	0.000	0.000	0.000	0.000
260	A	306	GLN	0	-0.004	-0.009	9.248	0.026	0.026	0.000	0.000	0.000	0.000
261	A	307	GLU	-1	-0.924	-0.963	11.008	0.058	0.058	0.000	0.000	0.000	0.000
262	A	308	VAL	0	0.031	0.009	10.510	0.037	0.037	0.000	0.000	0.000	0.000
263	A	309	ILE	0	0.007	0.003	6.010	0.134	0.134	0.000	0.000	0.000	0.000
264	A	310	ASN	0	-0.012	-0.015	6.557	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	311	ARG	1	0.849	0.911	8.435	-0.139	-0.139	0.000	0.000	0.000	0.000
266	A	312	VAL	0	0.030	0.023	5.002	-0.045	0.077	0.000	-0.018	-0.104	0.000
267	A	313	VAL	0	0.012	0.006	2.448	-0.449	0.182	0.520	-0.168	-0.983	-0.001
268	A	314	PHE	0	0.000	-0.013	4.904	-0.227	-0.155	-0.001	-0.001	-0.069	0.000
269	A	315	ASP	-1	-0.886	-0.925	7.893	0.209	0.209	0.000	0.000	0.000	0.000
270	A	316	LEU	0	0.042	0.028	8.280	0.013	0.013	0.000	0.000	0.000	0.000
271	A	317	LEU	0	-0.026	-0.009	2.485	-0.472	-0.624	2.548	-0.402	-1.994	-0.001
272	A	318	LYS	1	0.913	0.972	6.324	-0.417	-0.417	0.000	0.000	0.000	0.000
273	A	319	LEU	0	-0.012	-0.008	2.245	-0.860	-0.718	2.204	-0.424	-1.923	-0.003
274	A	320	ILE	0	-0.058	-0.030	6.438	0.003	0.003	0.000	0.000	0.000	0.000
275	A	321	PRO	0	0.013	0.016	8.721	0.003	0.003	0.000	0.000	0.000	0.000
276	A	322	VAL	0	-0.010	-0.004	9.850	0.054	0.054	0.000	0.000	0.000	0.000
277	A	323	TYR	0	0.043	0.020	12.398	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	324	PRO	0	-0.031	0.006	14.413	0.012	0.012	0.000	0.000	0.000	0.000
279	A	325	VAL	0	-0.013	-0.014	17.508	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	326	HIS	0	0.003	0.006	20.883	0.011	0.011	0.000	0.000	0.000	0.000
281	A	327	ASP	-1	-0.821	-0.882	24.051	0.007	0.007	0.000	0.000	0.000	0.000
282	A	328	GLU	-1	-0.766	-0.879	24.818	0.015	0.015	0.000	0.000	0.000	0.000
283	A	329	ASN	0	-0.056	-0.041	25.806	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	330	LYS	1	0.813	0.889	27.711	0.003	0.003	0.000	0.000	0.000	0.000
285	A	331	LEU	0	-0.040	-0.016	22.175	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	332	THR	0	-0.004	-0.028	23.124	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	333	ASP	-1	-0.830	-0.899	24.311	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	334	GLN	0	-0.018	-0.017	22.404	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	335	PHE	0	-0.023	-0.034	20.943	0.002	0.002	0.000	0.000	0.000	0.000
290	A	336	GLY	0	0.055	0.040	25.418	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	337	ASN	0	-0.076	-0.034	22.140	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	338	VAL	0	0.010	0.006	22.385	0.006	0.006	0.000	0.000	0.000	0.000
293	A	339	LEU	0	-0.026	-0.014	18.073	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	340	PRO	0	0.033	0.032	17.477	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	341	HIS	0	0.000	-0.014	13.209	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	342	VAL	0	-0.009	-0.001	9.484	0.037	0.037	0.000	0.000	0.000	0.000
297	A	343	PHE	0	0.015	-0.003	8.490	-0.061	-0.061	0.000	0.000	0.000	0.000
298	A	344	LEU	0	0.033	0.023	2.713	-0.547	-0.027	0.405	-0.122	-0.802	0.000
299	A	345	MET	0	-0.008	0.010	6.223	0.455	0.455	0.000	0.000	0.000	0.000
300	A	346	LYS	1	0.954	0.981	6.729	-0.559	-0.559	0.000	0.000	0.000	0.000
301	A	347	LYS	1	0.910	0.973	8.215	-0.140	-0.140	0.000	0.000	0.000	0.000
302	A	348	GLY	0	0.077	0.039	11.512	0.031	0.031	0.000	0.000	0.000	0.000
303	A	349	SER	0	-0.082	-0.045	10.849	0.049	0.049	0.000	0.000	0.000	0.000
304	A	350	THR	0	0.050	0.007	13.373	-0.056	-0.056	0.000	0.000	0.000	0.000
305	A	351	PRO	0	-0.014	-0.033	15.160	0.025	0.025	0.000	0.000	0.000	0.000
306	A	352	ARG	1	0.851	0.912	16.692	-0.160	-0.160	0.000	0.000	0.000	0.000
307	A	353	ASP	-1	-0.797	-0.886	12.198	0.387	0.387	0.000	0.000	0.000	0.000
308	A	354	LEU	0	-0.048	-0.037	12.242	0.070	0.070	0.000	0.000	0.000	0.000
309	A	355	ALA	0	-0.010	-0.008	13.561	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	356	PHE	0	-0.004	-0.008	13.375	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	357	LYS	1	0.813	0.924	6.177	-1.140	-1.140	0.000	0.000	0.000	0.000
312	A	358	VAL	0	-0.048	0.001	11.238	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	359	HIS	0	0.020	-0.017	13.894	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	360	THR	0	0.028	0.012	15.769	0.026	0.026	0.000	0.000	0.000	0.000
315	A	361	ASP	-1	-0.855	-0.925	17.246	0.103	0.103	0.000	0.000	0.000	0.000
316	A	362	LEU	0	-0.025	0.017	17.683	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	363	GLY	0	0.071	0.029	17.765	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	364	LYS	1	0.902	0.945	18.629	-0.197	-0.197	0.000	0.000	0.000	0.000
319	A	365	GLY	0	-0.021	-0.014	21.654	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	366	PHE	0	0.005	0.025	20.038	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	367	LEU	0	-0.062	-0.021	22.871	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	368	TYR	0	-0.035	-0.042	24.136	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	369	ALA	0	0.042	0.025	21.205	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	370	ILE	0	-0.010	-0.014	23.215	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	371	ASN	0	0.093	0.057	20.779	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	372	ALA	0	-0.044	-0.029	21.802	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	373	ARG	1	0.873	0.923	18.438	0.004	0.004	0.000	0.000	0.000	0.000
328	A	374	THR	0	-0.043	-0.035	24.178	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	375	LYS	1	0.898	0.956	26.102	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	376	ARG	1	0.946	0.980	27.226	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	377	ARG	1	0.925	0.969	26.555	-0.065	-0.065	0.000	0.000	0.000	0.000
332	A	378	VAL	0	-0.021	0.001	21.784	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	379	GLY	0	-0.007	0.003	24.579	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	380	GLU	-1	-0.808	-0.894	21.562	0.155	0.155	0.000	0.000	0.000	0.000
335	A	381	ASP	-1	-0.890	-0.944	21.088	0.141	0.141	0.000	0.000	0.000	0.000
336	A	382	TYR	0	-0.169	-0.104	18.747	0.000	0.000	0.000	0.000	0.000	0.000
337	A	383	GLU	-1	-0.868	-0.942	16.921	0.164	0.164	0.000	0.000	0.000	0.000
338	A	384	LEU	0	-0.086	-0.048	13.068	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	385	GLN	0	0.033	0.015	14.876	0.006	0.006	0.000	0.000	0.000	0.000
340	A	386	PHE	0	-0.019	-0.034	10.537	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	387	ASN	0	-0.023	-0.019	12.953	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	388	ASP	-1	-0.733	-0.823	14.615	0.059	0.059	0.000	0.000	0.000	0.000
343	A	389	ILE	0	-0.020	-0.019	16.168	-0.010	-0.010	0.000	0.000	0.000	0.000
344	A	390	VAL	0	-0.049	-0.024	17.638	0.011	0.011	0.000	0.000	0.000	0.000
345	A	391	LYS	1	0.845	0.928	19.820	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	392	ILE	0	0.022	-0.001	17.017	0.008	0.008	0.000	0.000	0.000	0.000
347	A	393	VAL	0	-0.037	-0.007	21.674	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	394	SER	0	0.020	-0.029	21.769	0.008	0.008	0.000	0.000	0.000	0.000
349	A	395	VAL	0	-0.056	-0.016	24.807	-0.007	-0.007	0.000	0.000	0.000	0.000

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