FMO DATABASE

FMODB ID: 8N5JY

Calculation Name: 4J87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J87

Chain ID: A

ChEMBL ID:

UniProt ID: Q96WV5

Base Structure: X-ray

Registration Date: 2023-09-26

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5130061.00468
FMO2-HF: Nuclear repulsion	5000994.507794
FMO2-HF: Total energy	-129066.496886
FMO2-MP2: Total energy	-129437.836804

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.
-19.173	-13.97	24.798	-9.78	-20.224	-0.05

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 : 0.014 / q_NPA : -0.002

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	MET	0	0.000	0.009	3.802	-1.111	0.744	-0.021	-0.912	-0.922	0.003
4	A	4	LEU	0	-0.027	-0.016	6.003	0.245	0.245	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.019	-0.008	8.991	0.094	0.094	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.850	0.926	11.222	0.164	0.164	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.047	0.028	14.147	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.827	-0.912	15.316	-0.286	-0.286	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.028	0.019	17.634	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.888	0.925	17.408	0.181	0.181	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.022	-0.033	22.567	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.017	0.011	24.188	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.930	0.979	22.742	0.085	0.085	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.014	0.017	20.307	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.793	0.904	21.043	0.052	0.052	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.087	0.053	19.795	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.044	-0.024	16.944	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.000	0.001	18.644	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.010	-0.001	13.436	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.029	0.027	18.926	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.013	-0.013	20.529	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.036	-0.037	21.338	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.007	0.024	23.474	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.029	0.010	20.541	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.015	-0.026	21.486	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.043	-0.031	17.355	0.012	0.012	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.028	0.027	20.790	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.016	-0.027	20.295	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.025	0.018	22.567	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.008	0.006	23.694	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.055	0.003	25.922	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.033	-0.031	27.559	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.075	0.057	29.634	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.812	0.903	29.779	0.029	0.029	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.029	0.011	26.340	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.007	0.022	24.297	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.015	0.020	24.791	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.012	-0.022	21.719	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.774	-0.889	22.688	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.029	-0.030	17.444	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.879	0.932	16.423	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.012	0.001	20.674	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.015	-0.001	22.039	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.007	0.007	22.865	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.021	-0.015	25.460	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.050	-0.026	26.218	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.822	-0.923	28.858	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.860	0.926	29.168	0.027	0.027	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.007	0.000	29.177	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.877	-0.941	31.854	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.021	0.003	33.864	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.062	-0.003	31.732	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.911	-0.934	34.681	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.008	-0.003	33.447	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.072	-0.039	28.027	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.018	0.026	26.920	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.749	0.841	24.372	0.024	0.024	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.022	0.023	23.291	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.011	-0.023	21.949	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.009	0.010	22.513	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.025	0.004	22.492	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.062	0.051	24.879	0.007	0.007	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.002	-0.008	24.526	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.008	-0.026	25.793	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.020	0.020	29.048	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.033	-0.009	30.112	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.019	-0.027	30.479	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.031	-0.017	27.044	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.009	0.000	27.167	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.004	-0.035	27.231	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.015	27.971	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.006	0.000	28.454	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.711	-0.840	29.931	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.792	-0.890	32.345	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.025	-0.006	34.062	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.922	0.980	34.863	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.031	0.007	31.074	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.017	0.033	32.279	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.028	0.017	31.950	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.034	0.006	31.395	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.034	0.023	32.813	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.040	0.019	28.722	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.942	0.966	32.127	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.044	-0.022	34.533	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.902	0.971	30.287	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.994	1.001	35.568	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.021	0.019	35.413	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.096	-0.055	35.996	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.002	-0.018	36.960	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.004	-0.018	36.973	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.062	-0.018	34.343	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.005	-0.016	36.672	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.029	-0.002	38.663	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.041	0.014	32.951	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.041	-0.029	36.696	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.783	-0.887	34.521	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.076	-0.038	30.196	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.041	0.000	28.538	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.723	0.824	25.180	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.015	-0.011	22.242	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.027	-0.002	24.813	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.037	-0.009	22.353	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.000	25.361	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.051	0.047	25.656	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.041	-0.024	24.677	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.975	-0.982	26.716	0.072	0.072	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.030	-0.039	30.297	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.003	0.014	31.708	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.041	-0.042	31.396	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.030	-0.023	29.488	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.027	0.014	25.522	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.013	-0.045	28.080	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.022	0.016	26.600	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.014	0.007	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.672	-0.812	29.855	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.763	-0.849	32.006	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.033	-0.019	32.821	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.100	-0.065	33.687	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.019	0.000	28.913	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.907	0.953	31.674	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.038	0.022	31.567	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.018	-0.028	32.644	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.034	0.032	34.341	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.003	-0.008	32.018	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.031	-0.022	36.261	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.018	-0.019	39.217	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.920	0.965	39.059	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.044	0.041	40.124	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.042	-0.009	36.952	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.055	-0.035	35.797	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.019	0.005	35.720	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.002	-0.005	36.278	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.024	-0.005	31.541	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.015	0.002	34.317	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.045	0.006	35.142	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.063	-0.004	28.334	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.009	-0.002	33.105	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.037	0.024	31.292	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.020	0.002	29.357	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.024	0.000	27.111	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.024	-0.006	23.700	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.063	-0.026	20.359	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.054	0.015	23.417	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.035	-0.015	21.046	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.068	0.026	23.037	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.029	0.022	22.601	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.034	-0.018	19.941	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.033	-0.032	22.845	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.945	-0.957	25.628	0.092	0.092	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.796	-0.882	27.586	0.067	0.067	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.032	-0.024	26.131	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.017	-0.007	26.039	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.027	-0.001	21.216	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.018	-0.029	24.343	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.026	0.016	22.331	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.023	0.013	24.417	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.021	0.008	25.976	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.783	-0.862	28.207	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.022	-0.008	26.876	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.071	-0.045	26.927	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.000	-0.012	22.236	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.917	0.972	25.470	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.000	-0.001	25.257	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.035	-0.037	27.801	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.855	-0.921	29.971	0.062	0.062	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.013	-0.012	29.729	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.006	-0.015	33.526	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.023	0.013	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.011	-0.009	34.542	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.914	0.962	33.418	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.031	-0.010	36.615	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.887	0.949	39.837	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.054	-0.029	38.408	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.014	0.011	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.017	0.009	40.589	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.013	0.008	44.122	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.003	-0.008	46.655	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.019	-0.005	49.798	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.042	-0.036	49.771	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.013	0.014	54.558	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.953	0.975	56.863	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.913	-0.967	58.143	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.871	-0.908	59.445	0.013	0.013	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.098	-0.059	53.901	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.946	0.968	51.973	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.038	0.020	55.725	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.029	-0.015	52.061	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.002	0.007	49.804	0.000	0.000	0.000	0.000	0.000	0.000
189	A	200	ALA	0	0.002	-0.011	40.425	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.873	-0.936	38.492	0.032	0.032	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.010	-0.013	34.253	0.004	0.004	0.000	0.000	0.000	0.000
192	A	203	ILE	0	-0.025	0.012	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.008	0.006	31.975	0.004	0.004	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.877	0.935	30.229	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	206	PHE	0	-0.042	-0.032	27.712	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.025	0.005	29.660	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	LEU	0	-0.056	-0.025	23.802	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.908	-0.958	26.887	0.018	0.018	0.000	0.000	0.000	0.000
199	A	210	GLY	0	0.049	0.003	25.529	0.004	0.004	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.084	-0.032	19.584	0.008	0.008	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.785	-0.860	24.775	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.813	0.883	24.841	0.047	0.047	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.024	0.019	25.721	0.006	0.006	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.037	-0.013	21.398	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	216	ASN	0	-0.038	-0.054	19.940	0.006	0.006	0.000	0.000	0.000	0.000
206	A	217	TRP	0	0.003	-0.024	16.159	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	218	CYS	0	0.020	0.011	18.585	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.033	-0.004	15.337	0.002	0.002	0.000	0.000	0.000	0.000
209	A	220	PHE	0	0.081	0.037	17.387	0.002	0.002	0.000	0.000	0.000	0.000
210	A	221	HIS	0	0.008	0.020	13.321	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	222	PRO	0	-0.024	-0.023	14.506	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	223	THR	0	0.002	-0.015	17.257	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.014	0.016	15.783	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.001	0.018	19.188	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.047	-0.042	15.692	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.026	0.004	18.487	0.004	0.004	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.038	-0.009	11.835	0.003	0.003	0.000	0.000	0.000	0.000
218	A	229	SER	0	0.009	-0.014	16.410	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	230	ALA	0	0.002	-0.004	15.639	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.068	0.035	17.698	0.004	0.004	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.805	-0.895	19.923	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.829	-0.891	20.886	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	234	ARG	1	0.844	0.920	18.314	0.113	0.113	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.063	-0.026	17.024	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.019	0.001	12.465	0.006	0.006	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.817	0.910	15.592	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	238	LEU	0	0.021	0.014	14.714	0.023	0.023	0.000	0.000	0.000	0.000
228	A	239	TRP	0	0.015	-0.006	17.262	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	240	ARG	1	0.941	0.976	19.520	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.011	0.012	22.101	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	242	THR	0	-0.006	-0.006	25.127	0.006	0.006	0.000	0.000	0.000	0.000
232	A	243	ALA	0	0.080	0.033	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	244	SER	0	0.003	-0.004	30.950	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.947	0.979	29.781	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	246	ALA	0	0.057	0.024	25.795	0.008	0.008	0.000	0.000	0.000	0.000
236	A	247	TRP	0	-0.041	-0.017	24.261	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.783	-0.885	21.691	0.045	0.045	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.108	-0.055	18.985	0.000	0.000	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.764	-0.877	17.122	0.064	0.064	0.000	0.000	0.000	0.000
240	A	251	THR	0	-0.047	-0.036	17.304	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	CYS	0	-0.040	0.003	11.234	0.009	0.009	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.981	0.983	14.288	0.027	0.027	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.035	-0.003	13.402	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	255	HIS	0	-0.042	0.019	11.455	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	256	PHE	0	-0.034	-0.029	14.920	0.017	0.017	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.028	-0.013	17.732	0.025	0.025	0.000	0.000	0.000	0.000
247	A	258	ASN	0	0.067	0.031	18.195	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.054	-0.004	14.225	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	260	SER	0	-0.027	-0.027	16.195	0.022	0.022	0.000	0.000	0.000	0.000
250	A	261	CYS	0	-0.024	0.008	14.251	0.025	0.025	0.000	0.000	0.000	0.000
251	A	262	CYS	0	0.005	0.002	11.835	-0.029	-0.029	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.045	-0.006	8.683	0.001	0.001	0.000	0.000	0.000	0.000
253	A	264	PHE	0	0.054	0.023	9.910	0.049	0.049	0.000	0.000	0.000	0.000
254	A	265	HIS	0	0.008	0.003	4.812	-0.267	-0.267	0.000	0.000	0.000	0.000
255	A	266	PRO	0	0.009	0.002	8.564	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	267	HIS	1	0.805	0.889	10.094	-0.597	-0.597	0.000	0.000	0.000	0.000
257	A	268	GLN	0	0.047	0.034	6.445	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.878	-0.920	8.756	0.472	0.472	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.032	-0.026	3.274	-0.520	0.215	0.247	-0.168	-0.814	-0.001
260	A	271	ILE	0	-0.013	0.007	7.051	-0.210	-0.210	0.000	0.000	0.000	0.000
261	A	272	LEU	0	-0.006	-0.013	4.365	-0.076	0.035	-0.001	-0.006	-0.104	0.000
262	A	273	SER	0	0.028	-0.007	7.354	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	ALA	0	-0.005	0.002	9.530	-0.091	-0.091	0.000	0.000	0.000	0.000
264	A	275	SER	0	0.038	0.027	12.125	0.027	0.027	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.843	-0.936	15.225	-0.126	-0.126	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.767	-0.865	14.389	-0.315	-0.315	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.866	0.940	15.568	0.182	0.182	0.000	0.000	0.000	0.000
268	A	279	THR	0	-0.095	-0.071	10.497	-0.079	-0.079	0.000	0.000	0.000	0.000
269	A	280	ILE	0	0.034	0.011	6.572	0.102	0.102	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.829	0.920	6.622	0.176	0.176	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.035	0.012	2.035	1.139	-1.587	6.269	-0.738	-2.805	-0.003
272	A	283	TRP	0	-0.008	-0.022	4.876	-0.405	-0.338	-0.001	-0.007	-0.059	0.000
273	A	284	ASP	-1	-0.786	-0.883	7.016	0.919	0.919	0.000	0.000	0.000	0.000
274	A	285	LEU	0	-0.016	-0.014	8.949	-0.181	-0.181	0.000	0.000	0.000	0.000
275	A	286	ASN	0	0.003	-0.007	11.224	-0.146	-0.146	0.000	0.000	0.000	0.000
276	A	287	ARG	1	0.870	0.936	12.050	-0.115	-0.115	0.000	0.000	0.000	0.000
277	A	288	ARG	1	0.859	0.922	11.937	-0.232	-0.232	0.000	0.000	0.000	0.000
278	A	289	THR	0	-0.013	0.006	10.472	-0.063	-0.063	0.000	0.000	0.000	0.000
279	A	290	ALA	0	-0.020	-0.021	8.338	0.141	0.141	0.000	0.000	0.000	0.000
280	A	291	VAL	0	-0.018	0.003	2.764	-0.932	-0.138	0.671	-0.259	-1.208	0.000
281	A	292	GLN	0	0.030	0.012	1.985	-9.033	-8.530	7.472	-3.267	-4.708	-0.024
282	A	293	THR	0	-0.043	-0.016	4.553	1.002	1.167	-0.001	-0.015	-0.150	0.000
283	A	294	PHE	0	-0.003	0.003	2.613	-1.427	-0.239	0.284	-0.360	-1.112	0.000
284	A	295	ARG	1	0.997	0.991	8.184	0.742	0.742	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.818	0.920	11.927	0.273	0.273	0.000	0.000	0.000	0.000
286	A	297	ALA	0	0.010	-0.002	14.851	0.017	0.017	0.000	0.000	0.000	0.000
287	A	298	ASN	0	-0.006	-0.021	18.050	0.015	0.015	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.800	-0.866	17.392	-0.186	-0.186	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.852	0.913	17.087	0.091	0.091	0.000	0.000	0.000	0.000
290	A	301	PHE	0	-0.015	-0.017	12.326	0.008	0.008	0.000	0.000	0.000	0.000
291	A	302	TRP	0	-0.060	-0.038	16.149	0.018	0.018	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.051	0.014	16.023	0.017	0.017	0.000	0.000	0.000	0.000
293	A	304	ILE	0	-0.023	-0.015	9.510	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	305	THR	0	0.019	0.012	12.522	0.036	0.036	0.000	0.000	0.000	0.000
295	A	306	VAL	0	0.024	0.001	10.218	0.010	0.010	0.000	0.000	0.000	0.000
296	A	307	HIS	0	0.016	0.034	12.136	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	308	PRO	0	0.049	0.025	14.252	0.042	0.042	0.000	0.000	0.000	0.000
298	A	309	LYS	1	0.919	0.948	16.416	-0.190	-0.190	0.000	0.000	0.000	0.000
299	A	310	LEU	0	-0.021	-0.015	14.295	0.036	0.036	0.000	0.000	0.000	0.000
300	A	311	ASN	0	0.039	0.023	8.774	0.074	0.074	0.000	0.000	0.000	0.000
301	A	312	LEU	0	-0.066	-0.034	9.948	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	313	PHE	0	0.055	0.022	6.656	0.050	0.050	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.003	0.001	10.322	-0.067	-0.067	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.017	0.012	11.507	0.020	0.020	0.000	0.000	0.000	0.000
305	A	316	ALA	0	-0.004	0.006	13.518	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	317	HIS	0	0.061	0.019	15.368	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.764	-0.874	18.181	-0.117	-0.117	0.000	0.000	0.000	0.000
308	A	319	SER	0	-0.018	-0.019	20.075	0.018	0.018	0.000	0.000	0.000	0.000
309	A	320	GLY	0	-0.007	0.014	20.509	0.000	0.000	0.000	0.000	0.000	0.000
310	A	321	VAL	0	-0.016	-0.012	17.060	0.000	0.000	0.000	0.000	0.000	0.000
311	A	322	MET	0	-0.033	0.001	10.280	-0.012	-0.012	0.000	0.000	0.000	0.000
312	A	323	VAL	0	0.026	0.009	12.785	0.030	0.030	0.000	0.000	0.000	0.000
313	A	324	PHE	0	-0.002	-0.009	5.882	-0.066	-0.066	0.000	0.000	0.000	0.000
314	A	325	LYS	1	0.952	0.974	7.838	0.047	0.047	0.000	0.000	0.000	0.000
315	A	326	LEU	0	-0.011	-0.003	2.113	-1.048	-1.131	3.500	-0.601	-2.816	0.003
316	A	327	GLU	-1	-0.948	-0.964	1.928	-7.686	-5.092	6.379	-3.447	-5.526	-0.028

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