FMO DATABASE

FMODB ID: 1NJ9Z

Calculation Name: 3MZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q07D00

Base Structure: X-ray

Registration Date: 2023-09-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4543417.855447
FMO2-HF: Nuclear repulsion	4421901.534606
FMO2-HF: Total energy	-121516.320841
FMO2-MP2: Total energy	-121871.543003

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:9:LYS)

Summations of interaction energy for fragment #1(A:9:LYS)

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.
-244.121	-234.536	25.414	-17.823	-17.175	-0.203

Interaction energy analysis for fragmet #1(A:9:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.822 / q_NPA : 0.879

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	11	HIS	0	-0.021	-0.023	2.231	5.535	8.047	1.820	-1.511	-2.821	0.000
4	A	12	ASP	-1	-0.806	-0.897	2.291	-53.261	-49.391	3.390	-3.200	-4.060	-0.045
5	A	13	ARG	1	0.846	0.896	3.823	31.036	31.746	0.004	-0.206	-0.508	0.000
6	A	14	LEU	0	0.010	0.012	5.760	2.721	2.721	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.059	0.023	7.769	2.144	2.144	0.000	0.000	0.000	0.000
8	A	16	GLN	0	-0.063	-0.030	8.000	0.738	0.738	0.000	0.000	0.000	0.000
9	A	17	ALA	0	-0.040	-0.027	9.629	1.563	1.563	0.000	0.000	0.000	0.000
10	A	18	LEU	0	0.002	0.004	11.658	1.208	1.208	0.000	0.000	0.000	0.000
11	A	19	ALA	0	0.007	0.012	12.850	0.649	0.649	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.889	-0.941	14.303	-11.902	-11.902	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.716	-0.828	17.106	-13.017	-13.017	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.000	-0.012	13.443	0.491	0.491	0.000	0.000	0.000	0.000
15	A	23	ALA	0	-0.021	0.005	16.936	0.204	0.204	0.000	0.000	0.000	0.000
16	A	24	ALA	0	0.034	0.020	19.205	0.463	0.463	0.000	0.000	0.000	0.000
17	A	25	VAL	0	0.004	0.002	18.472	0.384	0.384	0.000	0.000	0.000	0.000
18	A	26	ASN	0	-0.003	-0.006	16.636	0.048	0.048	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.021	-0.003	20.647	0.370	0.370	0.000	0.000	0.000	0.000
20	A	28	LEU	0	0.023	0.014	23.948	0.407	0.407	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.010	0.007	20.137	0.349	0.349	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.947	0.960	24.240	10.956	10.956	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.866	-0.913	26.044	-9.312	-9.312	0.000	0.000	0.000	0.000
24	A	32	ARG	1	0.726	0.823	27.950	9.822	9.822	0.000	0.000	0.000	0.000
25	A	33	MET	0	-0.037	-0.015	25.130	0.057	0.057	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.019	0.005	28.768	0.151	0.151	0.000	0.000	0.000	0.000
27	A	35	SER	0	-0.013	-0.009	31.645	0.208	0.208	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.937	-0.953	34.906	-7.851	-7.851	0.000	0.000	0.000	0.000
29	A	37	HIS	0	-0.007	-0.015	37.943	0.075	0.075	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.024	-0.006	36.627	0.106	0.106	0.000	0.000	0.000	0.000
31	A	39	PRO	0	0.077	0.028	34.254	-0.248	-0.248	0.000	0.000	0.000	0.000
32	A	40	ARG	1	0.959	0.987	32.512	8.574	8.574	0.000	0.000	0.000	0.000
33	A	41	ILE	0	0.016	0.028	30.713	-0.305	-0.305	0.000	0.000	0.000	0.000
34	A	42	PRO	0	0.020	0.021	28.412	-0.385	-0.385	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.897	-0.945	27.358	-10.010	-10.010	0.000	0.000	0.000	0.000
36	A	44	VAL	0	-0.020	-0.027	27.106	-0.425	-0.425	0.000	0.000	0.000	0.000
37	A	45	THR	0	-0.046	-0.041	24.228	-0.464	-0.464	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.053	-0.026	23.245	-0.597	-0.597	0.000	0.000	0.000	0.000
39	A	47	HIS	0	0.110	0.052	21.904	-0.888	-0.888	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.006	0.010	20.751	-0.830	-0.830	0.000	0.000	0.000	0.000
41	A	49	ILE	0	0.020	0.009	17.937	-0.968	-0.968	0.000	0.000	0.000	0.000
42	A	50	GLU	-1	-0.977	-0.968	17.355	-14.137	-14.137	0.000	0.000	0.000	0.000
43	A	51	ALA	0	-0.040	-0.022	17.274	-0.543	-0.543	0.000	0.000	0.000	0.000
44	A	52	GLY	0	-0.033	-0.020	14.876	-0.774	-0.774	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.002	0.006	12.618	0.481	0.481	0.000	0.000	0.000	0.000
46	A	54	LYS	1	0.921	0.960	4.375	45.091	45.191	-0.001	-0.003	-0.095	0.000
47	A	55	ARG	1	0.833	0.884	9.509	17.183	17.183	0.000	0.000	0.000	0.000
48	A	56	LEU	0	0.038	0.007	7.567	0.195	0.195	0.000	0.000	0.000	0.000
49	A	57	ARG	1	0.932	0.985	11.543	18.778	18.778	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.044	0.038	14.909	0.425	0.425	0.000	0.000	0.000	0.000
51	A	59	MET	0	0.000	-0.007	8.614	0.576	0.576	0.000	0.000	0.000	0.000
52	A	60	LEU	0	-0.009	-0.001	12.333	0.289	0.289	0.000	0.000	0.000	0.000
53	A	61	THR	0	-0.016	-0.006	14.808	0.493	0.493	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.041	-0.019	15.874	0.579	0.579	0.000	0.000	0.000	0.000
55	A	63	ALA	0	-0.005	-0.015	13.677	0.462	0.462	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.005	0.005	15.763	0.403	0.403	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.045	0.022	18.569	0.493	0.493	0.000	0.000	0.000	0.000
58	A	66	ARG	1	0.757	0.837	17.680	13.558	13.558	0.000	0.000	0.000	0.000
59	A	67	LEU	0	-0.062	-0.006	16.540	0.271	0.271	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.058	-0.034	19.088	0.284	0.284	0.000	0.000	0.000	0.000
61	A	69	GLY	0	-0.012	-0.002	22.124	0.508	0.508	0.000	0.000	0.000	0.000
62	A	70	TYR	0	-0.003	0.034	23.355	0.330	0.330	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.005	-0.013	23.006	-0.432	-0.432	0.000	0.000	0.000	0.000
64	A	72	GLY	0	-0.023	0.015	24.598	-0.092	-0.092	0.000	0.000	0.000	0.000
65	A	73	PRO	0	-0.027	-0.031	25.390	0.297	0.297	0.000	0.000	0.000	0.000
66	A	74	PHE	0	0.042	-0.008	25.510	-0.330	-0.330	0.000	0.000	0.000	0.000
67	A	75	HIS	0	0.036	0.009	20.133	0.373	0.373	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.001	0.010	21.456	-0.469	-0.469	0.000	0.000	0.000	0.000
69	A	77	HIS	0	0.033	0.012	22.671	-0.516	-0.516	0.000	0.000	0.000	0.000
70	A	78	LEU	0	0.028	0.020	23.754	-0.077	-0.077	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.021	0.018	18.747	-0.269	-0.269	0.000	0.000	0.000	0.000
72	A	80	ALA	0	0.007	-0.004	20.284	-0.455	-0.455	0.000	0.000	0.000	0.000
73	A	81	THR	0	-0.039	-0.033	22.160	0.111	0.111	0.000	0.000	0.000	0.000
74	A	82	VAL	0	0.022	0.008	18.966	0.018	0.018	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.821	-0.888	16.464	-16.966	-16.966	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.019	0.001	20.160	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	85	ILE	0	0.042	0.031	23.679	0.115	0.115	0.000	0.000	0.000	0.000
78	A	86	HIS	0	0.000	-0.001	17.343	-0.978	-0.978	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.024	-0.027	21.121	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	88	ALA	0	-0.015	-0.008	22.372	0.154	0.154	0.000	0.000	0.000	0.000
81	A	89	THR	0	-0.009	-0.014	23.181	0.103	0.103	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.050	-0.020	18.793	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.016	-0.007	23.408	0.189	0.189	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.023	-0.027	26.401	0.085	0.085	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.811	-0.881	23.561	-12.937	-12.937	0.000	0.000	0.000	0.000
86	A	94	ASP	-1	-0.835	-0.896	24.435	-13.145	-13.145	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.077	-0.033	27.102	0.340	0.340	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.042	-0.014	28.829	0.322	0.322	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.771	-0.856	25.241	-12.254	-12.254	0.000	0.000	0.000	0.000
90	A	98	GLU	-1	-0.851	-0.917	28.227	-9.568	-9.568	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.082	-0.051	24.868	0.161	0.161	0.000	0.000	0.000	0.000
92	A	100	ARG	1	0.718	0.857	25.676	10.245	10.245	0.000	0.000	0.000	0.000
93	A	101	GLN	0	0.003	0.005	22.186	-0.290	-0.290	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.815	0.852	19.292	13.479	13.479	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.797	0.882	15.535	16.625	16.625	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.031	0.030	17.320	-0.288	-0.288	0.000	0.000	0.000	0.000
97	A	105	ARG	1	0.903	0.954	18.664	14.817	14.817	0.000	0.000	0.000	0.000
98	A	106	PRO	0	-0.009	-0.012	21.830	0.037	0.037	0.000	0.000	0.000	0.000
99	A	107	THR	0	0.004	0.003	24.264	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.028	-0.002	25.812	0.354	0.354	0.000	0.000	0.000	0.000
101	A	109	ASN	0	-0.022	-0.028	27.733	0.416	0.416	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.012	0.017	28.054	0.415	0.415	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.060	-0.013	28.089	0.242	0.242	0.000	0.000	0.000	0.000
104	A	112	TRP	0	-0.045	-0.033	28.188	0.262	0.262	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.755	-0.876	33.518	-8.437	-8.437	0.000	0.000	0.000	0.000
106	A	114	ASN	0	0.090	0.035	33.039	-0.406	-0.406	0.000	0.000	0.000	0.000
107	A	115	LYS	1	0.832	0.907	33.959	7.974	7.974	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.047	-0.024	32.223	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	117	SER	0	0.027	0.017	29.453	-0.273	-0.273	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.038	0.026	30.651	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	119	LEU	0	-0.003	-0.005	32.981	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	120	VAL	0	-0.008	-0.005	28.648	0.068	0.068	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.062	0.027	28.588	-0.160	-0.160	0.000	0.000	0.000	0.000
114	A	122	ASP	-1	-0.869	-0.937	29.606	-9.321	-9.321	0.000	0.000	0.000	0.000
115	A	123	TYR	0	-0.080	-0.047	30.899	0.245	0.245	0.000	0.000	0.000	0.000
116	A	124	LEU	0	-0.012	-0.012	25.369	0.014	0.014	0.000	0.000	0.000	0.000
117	A	125	PHE	0	0.077	0.038	27.347	-0.115	-0.115	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.010	0.012	29.774	0.048	0.048	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.878	0.910	29.873	8.968	8.968	0.000	0.000	0.000	0.000
120	A	128	SER	0	-0.072	-0.034	26.772	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	129	PHE	0	0.043	0.005	28.574	0.041	0.041	0.000	0.000	0.000	0.000
122	A	130	GLN	0	0.005	0.013	31.479	0.065	0.065	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.055	-0.014	25.995	0.163	0.163	0.000	0.000	0.000	0.000
124	A	132	MET	0	0.037	0.048	28.225	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	133	THR	0	-0.035	-0.032	30.011	0.187	0.187	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.802	-0.878	30.998	-8.984	-8.984	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.063	-0.054	28.448	0.094	0.094	0.000	0.000	0.000	0.000
128	A	136	GLY	0	-0.024	0.001	31.620	0.083	0.083	0.000	0.000	0.000	0.000
129	A	137	ASN	0	-0.008	0.005	31.049	0.235	0.235	0.000	0.000	0.000	0.000
130	A	138	MET	0	0.034	-0.007	32.465	-0.187	-0.187	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.858	0.911	29.699	9.626	9.626	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.025	-0.003	27.449	-0.166	-0.166	0.000	0.000	0.000	0.000
133	A	141	MET	0	-0.027	-0.010	28.743	-0.151	-0.151	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.968	-0.977	31.083	-9.369	-9.369	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.055	0.031	26.273	-0.106	-0.106	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.012	-0.016	23.914	-0.288	-0.288	0.000	0.000	0.000	0.000
137	A	145	ALA	0	-0.026	-0.011	27.527	-0.160	-0.160	0.000	0.000	0.000	0.000
138	A	146	ASN	0	0.004	0.003	30.002	0.060	0.060	0.000	0.000	0.000	0.000
139	A	147	ALA	0	0.018	0.005	24.814	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	148	SER	0	-0.009	-0.009	26.831	-0.270	-0.270	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.026	-0.008	28.066	0.012	0.012	0.000	0.000	0.000	0.000
142	A	150	VAL	0	-0.005	-0.005	26.776	0.016	0.016	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.027	-0.002	23.690	-0.115	-0.115	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.032	0.019	26.933	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	153	GLU	-1	-0.977	-0.978	30.156	-9.448	-9.448	0.000	0.000	0.000	0.000
146	A	154	GLY	0	0.014	0.000	28.010	0.101	0.101	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.933	-0.973	25.814	-12.038	-12.038	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.008	0.001	28.935	0.187	0.187	0.000	0.000	0.000	0.000
149	A	157	LEU	0	-0.031	-0.011	30.449	0.226	0.226	0.000	0.000	0.000	0.000
150	A	158	GLN	0	0.023	0.005	24.896	-0.385	-0.385	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.007	-0.005	29.525	0.077	0.077	0.000	0.000	0.000	0.000
152	A	160	THR	0	-0.101	-0.048	32.162	0.311	0.311	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.050	-0.028	31.339	0.219	0.219	0.000	0.000	0.000	0.000
154	A	162	ALA	0	0.038	0.030	30.523	-0.177	-0.177	0.000	0.000	0.000	0.000
155	A	163	GLN	0	-0.043	-0.038	30.284	0.654	0.654	0.000	0.000	0.000	0.000
156	A	164	ASN	0	0.036	0.035	32.395	0.400	0.400	0.000	0.000	0.000	0.000
157	A	165	LEU	0	0.037	-0.004	33.132	-0.259	-0.259	0.000	0.000	0.000	0.000
158	A	166	ALA	0	-0.067	-0.018	34.611	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.050	-0.023	29.894	0.079	0.079	0.000	0.000	0.000	0.000
160	A	168	THR	0	0.003	-0.006	31.675	-0.237	-0.237	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.740	-0.871	26.555	-12.247	-12.247	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.892	-0.933	27.785	-10.489	-10.489	0.000	0.000	0.000	0.000
163	A	171	ILE	0	-0.014	-0.026	29.431	-0.134	-0.134	0.000	0.000	0.000	0.000
164	A	172	TYR	0	0.005	-0.011	20.571	-0.173	-0.173	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.004	-0.010	23.622	-0.419	-0.419	0.000	0.000	0.000	0.000
166	A	174	ARG	1	0.919	0.961	25.395	9.706	9.706	0.000	0.000	0.000	0.000
167	A	175	VAL	0	0.044	0.030	25.106	-0.076	-0.076	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.018	-0.006	20.396	-0.297	-0.297	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.798	0.860	22.183	12.375	12.375	0.000	0.000	0.000	0.000
170	A	178	GLY	0	0.017	0.014	23.492	-0.170	-0.170	0.000	0.000	0.000	0.000
171	A	179	LYS	1	0.932	0.971	21.078	14.316	14.316	0.000	0.000	0.000	0.000
172	A	180	THR	0	-0.062	-0.029	17.467	-0.438	-0.438	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.044	-0.017	19.175	-0.443	-0.443	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.037	0.025	20.244	-0.122	-0.122	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.008	-0.001	19.979	0.082	0.082	0.000	0.000	0.000	0.000
176	A	184	PHE	0	-0.023	-0.017	13.354	-0.442	-0.442	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.010	0.003	18.089	-0.120	-0.120	0.000	0.000	0.000	0.000
178	A	186	ALA	0	0.069	0.034	20.690	0.302	0.302	0.000	0.000	0.000	0.000
179	A	187	ALA	0	-0.010	0.005	18.154	0.290	0.290	0.000	0.000	0.000	0.000
180	A	188	THR	0	-0.021	-0.044	16.757	0.130	0.130	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.869	-0.941	19.405	-10.746	-10.746	0.000	0.000	0.000	0.000
182	A	190	VAL	0	-0.012	-0.018	22.713	0.441	0.441	0.000	0.000	0.000	0.000
183	A	191	GLY	0	0.014	0.011	21.229	0.305	0.305	0.000	0.000	0.000	0.000
184	A	192	GLY	0	0.051	0.011	22.302	0.240	0.240	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.052	-0.016	23.970	0.445	0.445	0.000	0.000	0.000	0.000
186	A	194	ILE	0	-0.071	-0.030	24.619	0.394	0.394	0.000	0.000	0.000	0.000
187	A	195	GLY	0	-0.028	-0.028	25.256	0.229	0.229	0.000	0.000	0.000	0.000
188	A	196	GLY	0	-0.053	-0.013	26.237	0.145	0.145	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.023	-0.006	25.475	0.184	0.184	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.027	0.018	27.290	0.260	0.260	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.742	-0.872	28.227	-9.904	-9.904	0.000	0.000	0.000	0.000
192	A	200	ASP	-1	-0.943	-0.976	27.608	-10.671	-10.671	0.000	0.000	0.000	0.000
193	A	201	GLN	0	-0.016	-0.016	24.249	-0.407	-0.407	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.003	0.012	23.881	-0.550	-0.550	0.000	0.000	0.000	0.000
195	A	203	GLN	0	-0.053	-0.034	24.451	-0.060	-0.060	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.012	0.003	22.260	-0.344	-0.344	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.007	0.000	18.765	-0.780	-0.780	0.000	0.000	0.000	0.000
198	A	206	PHE	0	0.011	0.040	19.856	-0.803	-0.803	0.000	0.000	0.000	0.000
199	A	207	ASP	-1	-0.855	-0.938	21.143	-12.654	-12.654	0.000	0.000	0.000	0.000
200	A	208	TYR	0	-0.076	-0.063	11.596	-0.704	-0.704	0.000	0.000	0.000	0.000
201	A	209	GLY	0	0.016	0.008	16.411	-1.018	-1.018	0.000	0.000	0.000	0.000
202	A	210	ASP	-1	-0.804	-0.870	17.447	-14.098	-14.098	0.000	0.000	0.000	0.000
203	A	211	ALA	0	-0.017	-0.016	18.062	-0.311	-0.311	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.014	-0.004	10.735	-0.919	-0.919	0.000	0.000	0.000	0.000
205	A	213	GLY	0	-0.013	-0.014	14.436	-1.121	-1.121	0.000	0.000	0.000	0.000
206	A	214	ILE	0	-0.007	-0.007	16.468	-0.310	-0.310	0.000	0.000	0.000	0.000
207	A	215	ALA	0	-0.002	0.001	14.020	-0.230	-0.230	0.000	0.000	0.000	0.000
208	A	216	PHE	0	-0.009	-0.023	8.598	-1.524	-1.524	0.000	0.000	0.000	0.000
209	A	217	GLN	0	0.009	0.011	13.532	-0.252	-0.252	0.000	0.000	0.000	0.000
210	A	218	ILE	0	-0.008	-0.004	16.396	0.272	0.272	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.047	-0.028	10.127	0.049	0.049	0.000	0.000	0.000	0.000
212	A	220	ASP	-1	-0.907	-0.961	11.680	-26.049	-26.049	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.774	-0.866	14.027	-15.757	-15.757	0.000	0.000	0.000	0.000
214	A	222	LEU	0	-0.084	-0.052	14.267	0.646	0.646	0.000	0.000	0.000	0.000
215	A	223	LEU	0	-0.055	-0.043	9.813	-0.323	-0.323	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.828	-0.898	14.123	-16.069	-16.069	0.000	0.000	0.000	0.000
217	A	225	TYR	0	-0.008	-0.012	16.945	0.814	0.814	0.000	0.000	0.000	0.000
218	A	236	THR	0	0.018	0.013	15.946	-0.269	-0.269	0.000	0.000	0.000	0.000
219	A	237	GLY	0	0.000	0.002	18.530	0.927	0.927	0.000	0.000	0.000	0.000
220	A	238	ASP	-1	-0.878	-0.934	20.005	-14.185	-14.185	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.819	-0.898	20.027	-15.047	-15.047	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.022	-0.014	22.541	0.778	0.778	0.000	0.000	0.000	0.000
223	A	241	ARG	1	0.840	0.911	21.852	14.192	14.192	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.905	-0.958	24.444	-12.328	-12.328	0.000	0.000	0.000	0.000
225	A	243	ARG	1	0.777	0.895	27.006	9.994	9.994	0.000	0.000	0.000	0.000
226	A	244	LYS	1	0.852	0.929	21.170	14.778	14.778	0.000	0.000	0.000	0.000
227	A	245	LEU	0	-0.060	-0.019	25.734	-0.165	-0.165	0.000	0.000	0.000	0.000
228	A	246	THR	0	0.044	0.032	21.095	0.198	0.198	0.000	0.000	0.000	0.000
229	A	247	MET	0	-0.004	0.010	20.805	0.560	0.560	0.000	0.000	0.000	0.000
230	A	248	PRO	0	0.033	0.000	20.500	0.580	0.580	0.000	0.000	0.000	0.000
231	A	249	VAL	0	0.021	0.016	23.531	0.522	0.522	0.000	0.000	0.000	0.000
232	A	250	ILE	0	-0.002	-0.001	26.363	0.522	0.522	0.000	0.000	0.000	0.000
233	A	251	LYS	1	0.794	0.870	23.862	12.902	12.902	0.000	0.000	0.000	0.000
234	A	252	ALA	0	-0.027	-0.010	27.736	0.379	0.379	0.000	0.000	0.000	0.000
235	A	253	VAL	0	0.003	0.005	29.416	0.421	0.421	0.000	0.000	0.000	0.000
236	A	254	ALA	0	-0.001	0.000	31.929	0.394	0.394	0.000	0.000	0.000	0.000
237	A	255	LEU	0	-0.043	-0.021	30.206	0.347	0.347	0.000	0.000	0.000	0.000
238	A	256	ALA	0	-0.039	-0.001	34.061	0.157	0.157	0.000	0.000	0.000	0.000
239	A	257	ASP	-1	-0.795	-0.903	35.560	-8.105	-8.105	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.926	-0.961	39.019	-7.418	-7.418	0.000	0.000	0.000	0.000
241	A	259	ALA	0	-0.017	-0.017	39.636	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	260	GLU	-1	-0.764	-0.859	34.536	-9.606	-9.606	0.000	0.000	0.000	0.000
243	A	261	ARG	1	0.852	0.919	35.604	8.492	8.492	0.000	0.000	0.000	0.000
244	A	262	ALA	0	0.003	0.007	37.466	-0.071	-0.071	0.000	0.000	0.000	0.000
245	A	263	PHE	0	-0.050	-0.006	30.613	0.024	0.024	0.000	0.000	0.000	0.000
246	A	264	TRP	0	0.077	0.020	27.881	-0.231	-0.231	0.000	0.000	0.000	0.000
247	A	265	LYS	1	0.859	0.909	33.906	7.911	7.911	0.000	0.000	0.000	0.000
248	A	266	ARG	1	0.747	0.834	35.035	9.004	9.004	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.014	0.006	30.984	0.008	0.008	0.000	0.000	0.000	0.000
250	A	268	ILE	0	0.009	0.013	28.777	-0.226	-0.226	0.000	0.000	0.000	0.000
251	A	269	GLU	-1	-0.826	-0.886	32.375	-8.229	-8.229	0.000	0.000	0.000	0.000
252	A	270	LYS	1	0.812	0.895	35.578	8.198	8.198	0.000	0.000	0.000	0.000
253	A	271	GLY	0	-0.011	0.000	33.531	0.142	0.142	0.000	0.000	0.000	0.000
254	A	272	ASP	-1	-0.868	-0.916	34.438	-8.355	-8.355	0.000	0.000	0.000	0.000
255	A	273	GLN	0	-0.031	-0.023	29.096	-0.156	-0.156	0.000	0.000	0.000	0.000
256	A	274	GLN	0	-0.063	-0.042	33.592	0.231	0.231	0.000	0.000	0.000	0.000
257	A	275	ASP	-1	-0.881	-0.944	31.634	-10.005	-10.005	0.000	0.000	0.000	0.000
258	A	276	GLY	0	0.002	0.008	30.718	0.304	0.304	0.000	0.000	0.000	0.000
259	A	277	ASP	-1	-0.744	-0.833	30.700	-9.678	-9.678	0.000	0.000	0.000	0.000
260	A	278	LEU	0	0.036	0.029	23.143	-0.112	-0.112	0.000	0.000	0.000	0.000
261	A	279	GLU	-1	-0.827	-0.938	26.222	-12.076	-12.076	0.000	0.000	0.000	0.000
262	A	280	HIS	0	-0.050	-0.020	27.310	0.071	0.071	0.000	0.000	0.000	0.000
263	A	281	ALA	0	0.013	0.000	27.007	0.036	0.036	0.000	0.000	0.000	0.000
264	A	282	MET	0	0.023	0.013	20.931	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	283	ALA	0	-0.013	-0.001	25.266	-0.165	-0.165	0.000	0.000	0.000	0.000
266	A	284	LEU	0	-0.073	-0.035	28.133	0.235	0.235	0.000	0.000	0.000	0.000
267	A	285	MET	0	-0.015	0.006	23.923	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	286	THR	0	-0.053	-0.035	24.553	-0.317	-0.317	0.000	0.000	0.000	0.000
269	A	287	LYS	1	0.784	0.904	25.860	9.641	9.641	0.000	0.000	0.000	0.000
270	A	288	HIS	1	0.784	0.859	29.007	10.186	10.186	0.000	0.000	0.000	0.000
271	A	289	GLY	0	0.050	0.042	25.487	0.031	0.031	0.000	0.000	0.000	0.000
272	A	290	THR	0	-0.022	-0.034	24.480	-0.450	-0.450	0.000	0.000	0.000	0.000
273	A	291	LEU	0	0.053	0.037	19.576	-0.390	-0.390	0.000	0.000	0.000	0.000
274	A	292	GLU	-1	-0.771	-0.857	18.659	-17.713	-17.713	0.000	0.000	0.000	0.000
275	A	293	ALA	0	-0.024	-0.001	20.070	-0.422	-0.422	0.000	0.000	0.000	0.000
276	A	294	THR	0	-0.008	-0.027	18.325	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	295	ARG	1	0.791	0.861	14.387	18.787	18.787	0.000	0.000	0.000	0.000
278	A	296	LEU	0	0.004	-0.015	16.341	-0.810	-0.810	0.000	0.000	0.000	0.000
279	A	297	ALA	0	0.003	0.017	18.645	0.068	0.068	0.000	0.000	0.000	0.000
280	A	298	ALA	0	0.011	0.017	14.568	0.005	0.005	0.000	0.000	0.000	0.000
281	A	299	ILE	0	-0.024	-0.014	13.028	-0.706	-0.706	0.000	0.000	0.000	0.000
282	A	300	GLY	0	0.067	0.049	15.439	0.038	0.038	0.000	0.000	0.000	0.000
283	A	301	TRP	0	-0.013	-0.019	17.548	0.656	0.656	0.000	0.000	0.000	0.000
284	A	302	THR	0	-0.040	-0.030	12.140	-0.235	-0.235	0.000	0.000	0.000	0.000
285	A	303	ASP	-1	-0.844	-0.937	15.281	-18.198	-18.198	0.000	0.000	0.000	0.000
286	A	304	THR	0	-0.093	-0.049	17.905	1.074	1.074	0.000	0.000	0.000	0.000
287	A	305	ALA	0	0.028	0.008	15.278	0.652	0.652	0.000	0.000	0.000	0.000
288	A	306	ARG	1	0.786	0.845	11.653	22.823	22.823	0.000	0.000	0.000	0.000
289	A	307	LYS	1	0.892	0.958	16.409	14.058	14.058	0.000	0.000	0.000	0.000
290	A	308	ALA	0	-0.025	-0.004	19.622	0.606	0.606	0.000	0.000	0.000	0.000
291	A	309	LEU	0	0.036	0.019	13.968	0.521	0.521	0.000	0.000	0.000	0.000
292	A	310	ALA	0	-0.025	0.001	18.493	0.314	0.314	0.000	0.000	0.000	0.000
293	A	311	LYS	1	0.920	0.962	20.707	11.582	11.582	0.000	0.000	0.000	0.000
294	A	312	LEU	0	-0.046	-0.006	18.339	0.390	0.390	0.000	0.000	0.000	0.000
295	A	313	PRO	0	0.019	0.005	21.160	0.004	0.004	0.000	0.000	0.000	0.000
296	A	314	ASP	-1	-0.880	-0.929	18.383	-14.507	-14.507	0.000	0.000	0.000	0.000
297	A	315	HIS	0	0.065	0.040	16.916	-0.180	-0.180	0.000	0.000	0.000	0.000
298	A	316	PRO	0	0.034	-0.004	13.889	-0.654	-0.654	0.000	0.000	0.000	0.000
299	A	317	LEU	0	0.015	-0.005	12.442	-1.309	-1.309	0.000	0.000	0.000	0.000
300	A	318	ARG	1	0.862	0.945	12.628	13.001	13.001	0.000	0.000	0.000	0.000
301	A	319	GLN	0	-0.005	-0.006	10.129	0.527	0.527	0.000	0.000	0.000	0.000
302	A	320	MET	0	-0.065	-0.025	8.345	-1.783	-1.783	0.000	0.000	0.000	0.000
303	A	321	LEU	0	0.025	0.012	8.482	-2.406	-2.406	0.000	0.000	0.000	0.000
304	A	322	ASP	-1	-0.781	-0.855	11.062	-21.419	-21.419	0.000	0.000	0.000	0.000
305	A	323	ASP	-1	-0.789	-0.877	5.848	-28.609	-28.609	0.000	0.000	0.000	0.000
306	A	324	LEU	0	-0.055	-0.037	6.012	-4.122	-4.122	0.000	0.000	0.000	0.000
307	A	325	ALA	0	0.016	0.003	7.513	-1.678	-1.678	0.000	0.000	0.000	0.000
308	A	326	ASP	-1	-0.827	-0.895	8.560	-27.586	-27.586	0.000	0.000	0.000	0.000
309	A	327	TYR	0	-0.057	-0.034	2.443	-0.235	1.661	1.851	-1.152	-2.595	-0.013
310	A	328	VAL	0	-0.021	0.006	6.080	-4.745	-4.745	0.000	0.000	0.000	0.000
311	A	329	VAL	0	0.017	-0.002	8.744	0.294	0.294	0.000	0.000	0.000	0.000
312	A	330	GLU	-1	-0.821	-0.888	1.704	-146.654	-146.157	18.350	-11.751	-7.096	-0.145
313	A	331	ARG	1	0.867	0.930	5.626	37.488	37.488	0.000	0.000	0.000	0.000
314	A	332	VAL	0	-0.009	0.015	7.374	3.151	3.151	0.000	0.000	0.000	0.000
315	A	333	ARG	1	0.897	0.966	9.775	27.909	27.909	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:9:LYS)