FMO DATABASE

FMODB ID: J2LM9

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5122249.826898
FMO2-HF: Nuclear repulsion	4993182.045623
FMO2-HF: Total energy	-129067.781275
FMO2-MP2: Total energy	-129439.120502

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.
-32.829	-20.928	20.513	-11.845	-20.569	-0.078

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 : -0.012 / q_NPA : -0.007

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	-0.029	-0.008	3.870	-0.692	0.729	-0.007	-0.638	-0.777	0.003
4	A	4	LEU	0	-0.011	-0.009	5.860	0.061	0.061	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.007	-0.018	8.769	0.111	0.111	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.802	0.902	11.611	0.251	0.251	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.057	0.042	14.716	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.771	-0.857	16.345	0.108	0.108	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.003	0.012	18.685	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.835	0.890	17.915	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.000	-0.010	23.481	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.024	0.010	25.250	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.809	0.902	23.644	-0.144	-0.144	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.016	0.024	21.620	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.800	0.900	22.716	-0.186	-0.186	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.071	0.047	21.054	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.041	-0.029	18.192	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.014	0.010	19.525	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.003	-0.004	13.807	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.050	0.048	19.381	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.005	-0.007	20.270	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.041	-0.031	20.885	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.003	0.008	22.831	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.006	0.006	20.891	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.010	-0.020	21.793	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.038	-0.023	18.387	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.030	0.028	21.658	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.032	-0.029	21.527	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.016	0.006	23.949	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.031	0.017	25.297	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.079	0.027	27.450	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.016	-0.021	29.148	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.049	0.042	31.579	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.762	0.877	31.555	-0.071	-0.071	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.021	0.006	27.891	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.009	0.005	25.804	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.011	0.016	25.743	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.014	0.001	22.898	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.743	-0.873	23.313	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	TYR	0	-0.020	-0.008	16.675	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.814	0.892	18.091	0.050	0.050	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.002	-0.006	20.970	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.005	0.008	22.690	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.001	0.002	23.525	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.026	-0.012	26.371	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.034	-0.024	26.809	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.797	-0.894	29.704	0.031	0.031	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.887	0.937	30.195	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.002	0.022	29.894	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.817	-0.917	33.142	0.063	0.063	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.032	0.016	35.826	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.052	-0.022	33.078	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.864	-0.920	36.197	0.060	0.060	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.022	0.005	35.072	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.083	-0.035	29.546	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	0.025	28.608	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.773	0.857	26.305	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.029	0.027	24.926	0.019	0.019	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.020	-0.027	23.204	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.011	0.007	23.636	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.011	-0.003	23.093	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.083	0.060	25.463	0.006	0.006	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.016	-0.018	23.900	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.024	-0.019	25.508	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.053	0.039	28.580	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.054	-0.025	30.167	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.011	-0.018	30.965	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.010	-0.012	27.993	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.005	0.006	28.126	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.027	-0.025	28.361	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.010	29.488	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.024	0.001	29.851	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.757	-0.852	32.027	0.118	0.118	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.734	-0.840	34.363	0.078	0.078	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.046	-0.012	35.856	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.771	0.894	36.027	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	-0.010	32.041	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.005	0.020	33.860	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.014	0.008	33.042	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.026	0.000	32.320	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.030	0.019	33.664	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.033	0.018	29.043	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.927	0.967	32.391	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.030	-0.034	34.842	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.797	0.889	31.715	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.991	1.013	36.216	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.015	0.017	36.384	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.076	-0.047	37.004	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.005	-0.031	37.361	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.057	0.017	37.864	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.041	0.008	35.124	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.011	-0.017	37.701	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.058	0.013	40.000	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.068	-0.038	33.775	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.028	-0.025	37.887	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.739	-0.869	36.352	0.097	0.097	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.051	-0.012	32.405	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.032	-0.001	30.019	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.708	0.824	27.034	-0.158	-0.158	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.003	-0.012	23.747	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.045	-0.005	26.193	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.030	-0.008	23.176	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	-0.009	25.899	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	HIS	0	0.058	0.059	26.085	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	HIS	0	-0.050	-0.034	24.673	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.979	-0.983	26.800	0.045	0.045	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.026	-0.041	30.232	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	0.019	31.929	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	TRP	0	-0.063	-0.061	31.835	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.029	-0.018	30.523	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.002	0.016	26.440	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.010	-0.026	29.124	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.039	0.004	27.889	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.008	0.005	30.452	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.682	-0.816	31.506	0.145	0.145	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.776	-0.849	33.793	0.096	0.096	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.011	-0.003	34.137	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.084	-0.062	34.829	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.005	-0.012	29.720	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.857	0.943	32.564	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.035	0.015	32.279	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.006	-0.017	33.576	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.037	0.035	35.053	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.026	0.003	32.450	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.037	-0.022	36.723	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.032	-0.025	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.901	0.956	39.618	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.035	0.027	40.681	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.019	0.001	37.654	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.044	-0.030	36.083	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.012	0.005	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.006	-0.011	37.054	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.009	0.015	32.225	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.019	-0.004	35.388	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.044	0.007	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	HIS	0	-0.091	-0.029	29.164	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.024	-0.014	34.381	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.042	0.021	32.875	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.029	-0.021	31.174	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.010	0.006	28.457	0.011	0.011	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.018	0.010	25.396	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.055	-0.026	21.772	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.059	0.013	24.698	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.055	-0.017	22.032	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.072	0.020	23.974	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	HIS	0	0.002	0.015	22.827	0.021	0.021	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.017	-0.015	19.691	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.041	-0.035	22.779	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.886	-0.927	25.345	0.103	0.103	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.777	-0.846	27.771	0.077	0.077	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.038	-0.033	26.616	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.014	-0.010	26.470	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.020	-0.002	21.882	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.024	-0.018	25.374	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.005	0.005	23.746	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.028	0.010	25.814	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.015	0.005	27.578	0.010	0.010	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.726	-0.833	29.680	0.138	0.138	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.020	-0.002	28.024	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.054	-0.034	27.745	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.003	-0.007	23.103	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.844	0.923	26.401	-0.143	-0.143	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.010	-0.001	25.719	0.012	0.012	0.000	0.000	0.000	0.000
164	A	164	TRP	0	-0.036	-0.028	28.278	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.812	-0.877	30.070	0.089	0.089	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.024	-0.002	29.957	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.002	-0.014	33.962	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.019	0.013	35.557	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.004	-0.009	34.959	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.876	0.920	33.587	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.014	-0.004	36.765	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.800	0.875	40.007	-0.057	-0.057	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.012	0.008	38.588	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.009	0.011	38.272	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.014	0.003	40.333	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.022	0.005	43.899	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.008	-0.011	46.443	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.019	-0.003	49.781	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.046	-0.035	49.616	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.003	-0.009	54.665	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.895	0.932	57.273	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.844	-0.924	58.289	0.022	0.022	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.874	-0.898	59.694	0.022	0.022	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.083	-0.045	54.402	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.954	0.967	53.265	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.035	0.012	55.678	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.025	-0.007	53.161	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.017	0.009	50.439	0.002	0.002	0.000	0.000	0.000	0.000
189	A	200	ALA	0	0.010	-0.012	41.142	0.000	0.000	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.815	-0.884	39.596	0.059	0.059	0.000	0.000	0.000	0.000
191	A	202	ALA	0	0.003	-0.010	34.992	0.002	0.002	0.000	0.000	0.000	0.000
192	A	203	ILE	0	-0.025	0.001	35.349	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.028	0.011	32.748	0.005	0.005	0.000	0.000	0.000	0.000
194	A	205	LYS	1	0.853	0.930	30.095	-0.100	-0.100	0.000	0.000	0.000	0.000
195	A	206	PHE	0	-0.030	-0.032	28.155	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.023	0.015	30.413	0.005	0.005	0.000	0.000	0.000	0.000
197	A	208	LEU	0	-0.061	-0.020	24.550	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.884	-0.946	27.536	0.138	0.138	0.000	0.000	0.000	0.000
199	A	210	GLY	0	0.049	0.004	26.201	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.068	-0.024	20.698	0.016	0.016	0.000	0.000	0.000	0.000
201	A	212	ASP	-1	-0.781	-0.869	25.593	0.177	0.177	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.763	0.863	24.839	-0.211	-0.211	0.000	0.000	0.000	0.000
203	A	214	GLY	0	0.041	0.031	27.091	0.003	0.003	0.000	0.000	0.000	0.000
204	A	215	VAL	0	-0.047	-0.018	22.630	0.024	0.024	0.000	0.000	0.000	0.000
205	A	216	ASN	0	-0.046	-0.044	21.283	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	217	TRP	0	0.025	-0.017	17.394	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	218	CYS	0	0.011	0.003	19.712	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.033	-0.001	16.394	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	220	PHE	0	0.087	0.036	18.459	0.008	0.008	0.000	0.000	0.000	0.000
210	A	221	HIS	0	0.008	0.005	12.393	0.014	0.014	0.000	0.000	0.000	0.000
211	A	222	PRO	0	-0.032	-0.023	13.848	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	223	THR	0	-0.020	-0.017	16.190	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.022	0.023	15.127	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	225	PRO	0	0.018	0.025	18.809	0.020	0.020	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.055	-0.040	15.575	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	ILE	0	0.017	0.002	19.013	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.039	-0.008	13.322	0.030	0.030	0.000	0.000	0.000	0.000
218	A	229	SER	0	0.032	-0.003	17.436	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	230	ALA	0	0.003	-0.004	16.799	0.050	0.050	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.064	0.033	18.856	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	232	ASP	-1	-0.826	-0.910	21.074	0.248	0.248	0.000	0.000	0.000	0.000
222	A	233	ASP	-1	-0.803	-0.896	21.545	0.292	0.292	0.000	0.000	0.000	0.000
223	A	234	ARG	1	0.853	0.936	19.701	-0.232	-0.232	0.000	0.000	0.000	0.000
224	A	235	LEU	0	-0.064	-0.029	17.655	0.041	0.041	0.000	0.000	0.000	0.000
225	A	236	VAL	0	0.010	-0.013	13.416	0.018	0.018	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.772	0.894	16.257	-0.248	-0.248	0.000	0.000	0.000	0.000
227	A	238	LEU	0	0.002	0.007	15.127	0.031	0.031	0.000	0.000	0.000	0.000
228	A	239	TRP	0	0.027	-0.002	17.597	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	240	ARG	1	0.933	0.971	19.235	-0.170	-0.170	0.000	0.000	0.000	0.000
230	A	241	MET	0	-0.005	0.009	22.292	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	242	THR	0	-0.018	-0.019	25.014	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	243	ALA	0	0.054	0.018	27.808	0.003	0.003	0.000	0.000	0.000	0.000
233	A	244	SER	0	-0.008	0.000	31.025	0.000	0.000	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.941	0.971	30.333	-0.100	-0.100	0.000	0.000	0.000	0.000
235	A	246	ALA	0	0.047	0.026	26.236	0.003	0.003	0.000	0.000	0.000	0.000
236	A	247	TRP	0	-0.020	-0.007	24.374	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	248	GLU	-1	-0.724	-0.843	21.504	0.281	0.281	0.000	0.000	0.000	0.000
238	A	249	VAL	0	-0.105	-0.058	19.059	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	250	ASP	-1	-0.758	-0.861	17.088	0.317	0.317	0.000	0.000	0.000	0.000
240	A	251	THR	0	-0.073	-0.047	17.540	0.011	0.011	0.000	0.000	0.000	0.000
241	A	252	CYS	0	-0.045	0.003	12.092	0.022	0.022	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.967	0.971	14.477	-0.324	-0.324	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.051	0.011	14.088	0.011	0.011	0.000	0.000	0.000	0.000
244	A	255	HIS	0	-0.031	0.001	12.705	0.089	0.089	0.000	0.000	0.000	0.000
245	A	256	PHE	0	-0.013	-0.015	14.872	-0.041	-0.041	0.000	0.000	0.000	0.000
246	A	257	ASN	0	-0.056	-0.048	18.688	-0.043	-0.043	0.000	0.000	0.000	0.000
247	A	258	ASN	0	0.050	0.025	19.514	0.032	0.032	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.042	0.011	15.620	0.020	0.020	0.000	0.000	0.000	0.000
249	A	260	SER	0	-0.023	-0.026	17.868	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	261	CYS	0	-0.046	0.000	16.117	-0.023	-0.023	0.000	0.000	0.000	0.000
251	A	262	CYS	0	0.010	0.005	13.459	0.071	0.071	0.000	0.000	0.000	0.000
252	A	263	LEU	0	-0.030	0.001	9.785	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	264	PHE	0	0.057	0.031	10.619	0.225	0.225	0.000	0.000	0.000	0.000
254	A	265	HIS	0	0.010	0.001	4.126	-0.151	-0.033	-0.001	-0.009	-0.108	0.000
255	A	266	PRO	0	-0.005	-0.007	8.238	-0.118	-0.118	0.000	0.000	0.000	0.000
256	A	267	HIS	1	0.810	0.889	8.977	-0.079	-0.079	0.000	0.000	0.000	0.000
257	A	268	GLN	0	0.042	0.024	4.822	-0.076	-0.076	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.839	-0.894	7.626	0.309	0.309	0.000	0.000	0.000	0.000
259	A	270	LEU	0	-0.041	-0.028	2.774	-0.606	0.130	0.467	-0.164	-1.038	-0.001
260	A	271	ILE	0	0.003	0.013	6.967	-0.420	-0.420	0.000	0.000	0.000	0.000
261	A	272	LEU	0	-0.009	-0.010	5.690	0.748	0.748	0.000	0.000	0.000	0.000
262	A	273	SER	0	0.018	-0.006	8.893	-0.308	-0.308	0.000	0.000	0.000	0.000
263	A	274	ALA	0	-0.001	-0.002	11.106	0.136	0.136	0.000	0.000	0.000	0.000
264	A	275	SER	0	0.027	0.007	13.720	-0.071	-0.071	0.000	0.000	0.000	0.000
265	A	276	GLU	-1	-0.789	-0.886	16.482	0.194	0.194	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.744	-0.822	14.904	0.419	0.419	0.000	0.000	0.000	0.000
267	A	278	LYS	1	0.838	0.916	16.086	-0.170	-0.170	0.000	0.000	0.000	0.000
268	A	279	THR	0	-0.077	-0.072	10.878	0.012	0.012	0.000	0.000	0.000	0.000
269	A	280	ILE	0	0.028	0.014	7.823	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.778	0.887	7.330	-0.681	-0.681	0.000	0.000	0.000	0.000
271	A	282	VAL	0	0.025	0.008	2.894	-0.914	-0.464	2.052	-0.543	-1.960	0.005
272	A	283	TRP	0	-0.012	-0.016	5.625	-0.758	-0.706	-0.001	-0.006	-0.044	0.000
273	A	284	ASP	-1	-0.761	-0.871	7.170	0.840	0.840	0.000	0.000	0.000	0.000
274	A	285	LEU	0	0.000	-0.003	8.628	-0.178	-0.178	0.000	0.000	0.000	0.000
275	A	286	ASN	0	-0.023	-0.024	11.231	-0.087	-0.087	0.000	0.000	0.000	0.000
276	A	287	ARG	1	0.839	0.907	10.589	-0.278	-0.278	0.000	0.000	0.000	0.000
277	A	288	ARG	1	0.819	0.892	11.757	-0.441	-0.441	0.000	0.000	0.000	0.000
278	A	289	THR	0	0.031	0.028	9.234	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	290	ALA	0	-0.026	-0.016	8.070	0.267	0.267	0.000	0.000	0.000	0.000
280	A	291	VAL	0	-0.025	-0.009	2.283	-0.448	-0.651	2.606	-0.499	-1.903	0.000
281	A	292	GLN	0	0.032	0.018	2.061	-9.094	-7.830	7.895	-3.615	-5.544	-0.023
282	A	293	THR	0	-0.063	-0.038	4.302	0.765	1.023	0.000	-0.047	-0.212	0.000
283	A	294	PHE	0	0.015	0.020	2.689	-1.341	-0.542	0.235	-0.306	-0.728	-0.001
284	A	295	ARG	1	0.940	0.967	8.045	-0.100	-0.100	0.000	0.000	0.000	0.000
285	A	296	ARG	1	0.761	0.856	11.882	-0.224	-0.224	0.000	0.000	0.000	0.000
286	A	297	ALA	0	0.031	0.011	14.865	0.007	0.007	0.000	0.000	0.000	0.000
287	A	298	ASN	0	0.024	-0.014	17.871	0.007	0.007	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.787	-0.839	17.521	0.140	0.140	0.000	0.000	0.000	0.000
289	A	300	ARG	1	0.843	0.903	17.195	-0.147	-0.147	0.000	0.000	0.000	0.000
290	A	301	PHE	0	0.009	-0.002	12.467	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	302	TRP	0	-0.030	-0.028	17.128	0.004	0.004	0.000	0.000	0.000	0.000
292	A	303	PHE	0	0.069	0.029	17.838	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	ILE	0	-0.044	-0.026	11.179	0.007	0.007	0.000	0.000	0.000	0.000
294	A	305	THR	0	0.022	0.008	13.712	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	306	VAL	0	0.025	0.001	9.975	0.068	0.068	0.000	0.000	0.000	0.000
296	A	307	HIS	0	-0.006	0.020	12.526	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	308	PRO	0	0.024	0.015	13.921	0.002	0.002	0.000	0.000	0.000	0.000
298	A	309	LYS	1	0.911	0.953	15.961	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	310	LEU	0	-0.001	-0.008	13.413	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	311	ASN	0	0.050	0.030	7.993	0.182	0.182	0.000	0.000	0.000	0.000
301	A	312	LEU	0	-0.064	-0.038	9.731	-0.116	-0.116	0.000	0.000	0.000	0.000
302	A	313	PHE	0	0.054	0.030	6.186	0.109	0.109	0.000	0.000	0.000	0.000
303	A	314	ALA	0	0.000	-0.003	10.946	-0.101	-0.101	0.000	0.000	0.000	0.000
304	A	315	ALA	0	0.015	0.012	13.323	0.085	0.085	0.000	0.000	0.000	0.000
305	A	316	ALA	0	0.029	0.024	15.428	-0.064	-0.064	0.000	0.000	0.000	0.000
306	A	317	HIS	0	0.022	0.002	16.691	0.042	0.042	0.000	0.000	0.000	0.000
307	A	318	ASP	-1	-0.765	-0.866	19.156	0.145	0.145	0.000	0.000	0.000	0.000
308	A	319	SER	0	-0.014	-0.015	21.014	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	320	GLY	0	-0.001	0.012	21.770	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	321	VAL	0	-0.002	-0.012	18.583	0.028	0.028	0.000	0.000	0.000	0.000
311	A	322	MET	0	-0.027	0.009	11.374	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	323	VAL	0	0.028	0.013	13.829	0.053	0.053	0.000	0.000	0.000	0.000
313	A	324	PHE	0	0.013	-0.001	7.514	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	325	LYS	1	0.960	0.987	7.513	0.439	0.439	0.000	0.000	0.000	0.000
315	A	326	LEU	0	0.009	0.015	2.316	-1.333	-0.289	0.945	-0.420	-1.569	0.004
316	A	327	GLU	-1	-0.883	-0.942	2.308	-19.149	-13.187	6.322	-5.598	-6.686	-0.065

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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