FMO DATABASE

FMODB ID: 3JZ3L

Calculation Name: 3DCD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DCD

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FKD7

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	300
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4740179.00064
FMO2-HF: Nuclear repulsion	4618071.912815
FMO2-HF: Total energy	-122107.087825
FMO2-MP2: Total energy	-122465.06759

3D Structure Molmil

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.
-31.835	-23.576	13.399	-9.569	-12.09	-0.096

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 : -0.040 / q_NPA : -0.009

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	TYR	0	-0.099	-0.061	2.467	-6.023	-0.305	3.023	-3.265	-5.476	-0.020
4	A	4	THR	0	-0.023	-0.016	4.778	0.937	1.000	-0.001	-0.007	-0.055	0.000
5	A	5	ILE	0	-0.028	0.014	7.976	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.846	-0.924	11.331	-0.454	-0.454	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.011	-0.021	14.303	0.047	0.047	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.025	-0.022	17.876	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	MET	0	-0.046	0.018	20.345	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.030	0.024	17.840	0.037	0.037	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.865	0.919	11.125	0.394	0.394	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.007	0.001	12.230	0.079	0.079	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.007	0.001	7.197	-0.160	-0.160	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.014	-0.011	7.826	0.360	0.360	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.051	0.005	2.866	-4.006	-2.701	0.175	-0.729	-0.752	-0.007
16	A	16	ASP	-1	-0.825	-0.912	1.906	-24.040	-23.250	10.202	-5.500	-5.493	-0.069
17	A	17	HIS	0	-0.058	-0.031	3.548	2.512	2.884	0.001	-0.068	-0.304	0.000
18	A	18	GLY	0	-0.032	-0.031	5.203	0.362	0.373	-0.001	0.000	-0.010	0.000
19	A	19	ALA	0	-0.044	-0.013	7.361	0.395	0.395	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.706	-0.815	7.532	-0.465	-0.465	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.001	0.006	7.969	-0.466	-0.466	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.072	-0.067	6.267	0.631	0.631	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.071	-0.060	9.571	0.330	0.330	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.010	-0.009	12.613	-0.190	-0.190	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.874	0.947	15.763	0.129	0.129	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.041	-0.035	17.721	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.045	-0.033	19.003	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.095	-0.071	20.038	0.055	0.055	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.003	-0.028	23.327	0.028	0.028	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.890	-0.929	18.438	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.734	-0.838	20.484	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.755	-0.854	15.350	-0.410	-0.410	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.003	-0.014	18.309	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.059	-0.011	14.209	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.006	-0.002	16.111	0.087	0.087	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.049	-0.054	12.753	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.045	0.000	12.486	0.090	0.090	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.072	0.036	14.546	0.127	0.127	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.025	-0.003	15.533	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.921	-0.943	17.347	0.152	0.152	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.069	-0.017	19.968	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.059	0.003	16.656	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.013	0.024	15.073	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.831	0.917	11.116	0.478	0.478	0.000	0.000	0.000	0.000
45	A	45	HIS	1	0.893	0.950	9.047	0.631	0.631	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.026	-0.026	12.462	0.091	0.091	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.071	-0.012	12.524	-0.146	-0.146	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.072	0.048	12.573	0.097	0.097	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.103	-0.050	14.733	0.050	0.050	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.092	0.045	16.806	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.068	-0.005	17.577	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.048	0.002	20.854	0.046	0.046	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.011	0.028	21.234	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.019	-0.005	22.659	0.033	0.033	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.829	0.876	24.034	0.109	0.109	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.009	0.026	26.035	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.872	0.917	28.454	0.134	0.134	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.066	-0.041	31.030	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.854	-0.895	25.569	-0.137	-0.137	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.859	-0.930	27.036	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.032	-0.031	25.391	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.020	-0.014	30.707	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.052	0.014	30.822	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.853	0.907	32.766	0.190	0.190	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.004	0.012	35.763	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.887	0.958	29.111	0.162	0.162	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.018	-0.002	31.199	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.043	-0.012	26.489	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.016	0.001	26.043	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.040	-0.024	20.327	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.053	0.036	21.504	0.015	0.015	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.024	-0.011	21.442	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.026	0.016	18.664	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.006	0.019	18.403	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.018	-0.018	15.062	0.039	0.039	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.008	0.001	13.424	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.892	0.953	11.383	0.269	0.269	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.017	-0.002	10.314	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.022	0.004	10.246	0.193	0.193	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.815	-0.888	5.795	-1.406	-1.406	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.100	-0.055	6.818	0.643	0.643	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.897	-0.951	6.843	-2.531	-2.531	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.019	0.007	5.569	0.107	0.107	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.868	-0.904	8.686	-0.757	-0.757	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.061	-0.048	11.702	0.240	0.240	0.000	0.000	0.000	0.000
86	A	86	HIS	0	0.019	0.006	6.563	-0.492	-0.492	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.052	-0.019	10.904	0.214	0.214	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.866	0.920	12.005	0.467	0.467	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.835	-0.917	13.122	-0.645	-0.645	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.006	0.004	13.601	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.055	0.033	7.113	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.028	-0.002	11.636	0.173	0.173	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.034	0.031	6.083	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.044	-0.029	10.910	0.450	0.450	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.026	0.037	11.513	-0.100	-0.100	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.887	0.928	13.350	0.916	0.916	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.775	-0.844	15.813	-0.453	-0.453	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.044	-0.001	14.835	0.088	0.088	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.904	-0.966	18.316	-0.101	-0.101	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.790	-0.877	16.939	-0.095	-0.095	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.041	0.021	16.404	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.856	0.921	19.053	0.340	0.340	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.736	0.856	21.528	0.135	0.135	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	0.012	20.219	0.021	0.021	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.012	-0.019	21.596	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.053	0.019	23.412	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.004	-0.015	24.086	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.819	0.889	22.441	0.383	0.383	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.005	-0.016	16.601	0.030	0.030	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.844	-0.911	18.316	-0.704	-0.704	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.002	-0.002	14.978	0.049	0.049	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.821	0.863	14.995	0.794	0.794	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.042	0.028	12.611	0.156	0.156	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.040	-0.026	13.403	-0.143	-0.143	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.013	-0.002	11.448	0.198	0.198	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.121	-0.069	14.622	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.030	0.023	15.043	0.067	0.067	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.010	0.003	18.402	0.048	0.048	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.019	-0.017	22.006	0.035	0.035	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.002	-0.010	21.097	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.006	0.000	22.141	0.011	0.011	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.022	0.007	15.372	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.875	-0.919	19.173	-0.602	-0.602	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.837	-0.935	15.841	-1.110	-1.110	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.041	-0.033	17.743	0.169	0.169	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.003	-0.020	16.175	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.036	-0.041	18.795	0.071	0.071	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.011	0.012	19.324	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	129	VAL	0	0.009	-0.001	21.486	0.061	0.061	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.005	-0.011	22.974	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.807	0.909	22.266	0.564	0.564	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.012	0.010	25.741	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.938	-0.970	28.021	-0.234	-0.234	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.870	-0.944	30.875	-0.195	-0.195	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.067	-0.039	30.428	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	136	MET	0	-0.061	0.005	23.105	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.006	0.005	27.770	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.012	0.006	22.750	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.014	0.011	23.853	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.020	-0.020	19.018	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.025	0.004	19.782	0.062	0.062	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.068	0.051	17.762	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	143	HIS	1	0.822	0.906	16.914	0.518	0.518	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.030	0.025	16.368	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.065	0.016	16.567	0.073	0.073	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.026	-0.029	17.647	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.025	-0.035	18.184	0.051	0.051	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.049	-0.018	21.621	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.004	0.012	24.996	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.018	-0.007	26.190	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.965	-0.969	25.880	0.012	0.012	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.088	-0.052	29.124	0.017	0.017	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.039	-0.014	32.634	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.867	-0.927	30.577	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.005	-0.010	31.949	0.003	0.003	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.908	0.941	27.210	0.067	0.067	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.945	-0.985	30.811	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.862	-0.907	33.403	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.017	0.000	28.647	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.041	-0.022	31.651	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.000	-0.009	29.627	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.833	-0.916	31.540	-0.158	-0.158	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.026	0.001	31.316	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.048	-0.018	33.511	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.013	-0.014	34.183	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.026	0.036	37.469	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.042	-0.021	38.907	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.013	-0.001	39.112	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.820	0.916	34.861	0.205	0.205	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.020	-0.005	38.092	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.977	0.991	33.185	0.128	0.128	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.026	-0.035	32.902	0.011	0.011	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.023	0.001	33.547	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.013	0.013	28.493	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.850	0.909	33.045	0.103	0.103	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.885	-0.949	32.598	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.042	-0.026	28.011	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.043	-0.003	29.544	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.037	-0.033	30.834	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.740	-0.835	34.038	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.019	-0.001	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.040	-0.049	38.809	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.073	-0.036	40.137	0.008	0.008	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.806	0.884	37.598	0.157	0.157	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.030	-0.010	39.728	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.058	-0.019	40.030	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.033	0.008	37.838	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.023	0.018	39.361	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.033	-0.037	35.469	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.916	-0.944	37.757	-0.139	-0.139	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.041	-0.025	39.408	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.013	0.014	36.066	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.024	-0.009	34.315	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.007	-0.002	33.829	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.015	-0.010	28.009	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.058	0.016	31.711	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.823	-0.896	30.195	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.892	-0.964	31.526	-0.064	-0.064	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.046	0.004	31.143	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.010	-0.015	28.442	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.831	0.910	30.403	0.077	0.077	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.936	-0.955	32.952	-0.081	-0.081	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.857	-0.930	27.259	-0.176	-0.176	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.051	-0.028	26.481	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.048	-0.024	28.406	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.003	0.004	28.806	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.015	0.003	30.825	0.025	0.025	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.814	-0.883	31.789	-0.201	-0.201	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.054	-0.018	29.703	0.013	0.013	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.945	0.956	33.751	0.190	0.190	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.002	0.010	35.647	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.002	-0.015	32.116	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.864	-0.940	32.282	-0.250	-0.250	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.004	0.009	31.234	0.025	0.025	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.853	0.927	29.555	0.230	0.230	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.009	0.014	27.579	0.026	0.026	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.045	-0.031	28.031	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.003	0.006	24.733	0.018	0.018	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.887	0.932	28.479	0.154	0.154	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.060	0.014	30.868	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.864	-0.915	33.041	-0.124	-0.124	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.794	0.889	34.061	0.065	0.065	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.034	-0.028	30.866	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.775	0.871	31.731	0.109	0.109	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.041	0.037	23.913	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.053	-0.027	27.507	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.010	0.021	22.439	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.070	-0.028	25.503	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.051	0.024	23.073	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	230	TRP	0	0.009	0.005	25.358	0.046	0.046	0.000	0.000	0.000	0.000
231	A	231	THR	0	0.042	-0.006	25.580	-0.036	-0.036	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.844	0.922	22.385	0.589	0.589	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.880	-0.939	28.122	-0.384	-0.384	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.022	0.005	26.481	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	PRO	0	-0.029	-0.010	28.365	0.022	0.022	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.007	-0.013	28.449	0.032	0.032	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.013	0.011	25.897	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.007	0.019	25.795	0.032	0.032	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.012	-0.011	25.365	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	240	TRP	0	0.023	0.007	20.306	0.009	0.009	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.016	-0.019	23.721	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.044	-0.008	21.922	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.054	0.042	24.737	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.056	-0.027	27.787	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.784	0.882	24.026	-0.078	-0.078	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.017	-0.029	25.816	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.761	-0.897	22.723	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.046	-0.029	24.586	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.014	-0.002	20.543	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	VAL	0	-0.002	0.018	22.631	0.018	0.018	0.000	0.000	0.000	0.000
251	A	251	CYS	0	-0.054	0.010	20.082	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	252	ILE	0	0.009	-0.001	21.779	0.035	0.035	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.853	-0.943	21.187	-0.413	-0.413	0.000	0.000	0.000	0.000
254	A	254	PRO	0	-0.025	0.000	21.525	0.038	0.038	0.000	0.000	0.000	0.000
255	A	255	TRP	0	-0.024	-0.026	22.574	-0.026	-0.026	0.000	0.000	0.000	0.000
256	A	256	TRP	0	-0.008	-0.019	22.318	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.056	0.013	25.783	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.068	-0.018	26.755	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.080	0.040	27.601	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.793	-0.890	28.415	-0.192	-0.192	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.804	0.879	31.373	0.154	0.154	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.824	-0.921	34.772	-0.119	-0.119	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.846	-0.877	36.781	-0.127	-0.127	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.035	-0.013	34.621	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.778	-0.890	36.563	-0.138	-0.138	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.027	0.023	33.572	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.887	-0.933	33.167	-0.173	-0.173	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.013	-0.001	28.029	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.887	-0.946	31.856	-0.199	-0.199	0.000	0.000	0.000	0.000
270	A	270	HIS	1	0.720	0.833	34.407	0.155	0.155	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.807	0.917	27.749	0.253	0.253	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.030	-0.003	32.684	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.004	0.002	31.444	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	MET	0	-0.038	0.019	25.737	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.050	-0.037	26.014	0.028	0.028	0.000	0.000	0.000	0.000
276	A	276	HIS	0	0.005	0.004	28.755	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.032	-0.005	25.657	0.009	0.009	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.971	0.976	29.611	0.236	0.236	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.040	0.019	29.907	-0.025	-0.025	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.022	-0.010	28.400	0.014	0.014	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.856	0.936	28.560	0.287	0.287	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.796	-0.871	23.357	-0.639	-0.639	0.000	0.000	0.000	0.000
283	A	283	PHE	0	-0.051	-0.015	23.700	0.038	0.038	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.035	-0.040	23.621	-0.030	-0.030	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	0.023	23.009	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	GLY	0	0.044	0.027	21.559	-0.074	-0.074	0.000	0.000	0.000	0.000
287	A	287	PHE	0	-0.066	-0.030	18.283	0.088	0.088	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.027	0.015	21.495	-0.067	-0.067	0.000	0.000	0.000	0.000
289	A	289	MET	0	-0.006	0.024	16.988	0.079	0.079	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.010	0.001	22.208	-0.019	-0.019	0.000	0.000	0.000	0.000
291	A	291	TYR	0	0.017	-0.005	18.178	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	HIS	0	-0.055	-0.027	23.879	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.001	-0.013	24.967	0.006	0.006	0.000	0.000	0.000	0.000
294	A	294	THR	0	-0.053	-0.045	26.701	0.008	0.008	0.000	0.000	0.000	0.000
295	A	295	THR	0	-0.018	-0.015	28.968	0.011	0.011	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.841	-0.915	29.347	-0.133	-0.133	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.699	-0.783	24.797	-0.235	-0.235	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.061	-0.033	27.751	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.974	0.980	26.627	0.124	0.124	0.000	0.000	0.000	0.000
300	A	300	LEU	0	0.025	0.022	28.015	0.008	0.008	0.000	0.000	0.000	0.000

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