FMO DATABASE

FMODB ID: NNKNQ

Calculation Name: 4Y07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y07

Chain ID: A

ChEMBL ID:

UniProt ID: O00308

Base Structure: X-ray

Registration Date: 2023-09-23

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5751620.355417
FMO2-HF: Nuclear repulsion	5610147.404143
FMO2-HF: Total energy	-141472.951274
FMO2-MP2: Total energy	-141881.598081

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:492:ASP)

Summations of interaction energy for fragment #1(A:492:ASP)

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.
-11.154	-8.5050000000001	-0.003	-1.236	-1.408	0.008

Interaction energy analysis for fragmet #1(A:492:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.875 / q_NPA : -0.934

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	494	SER	0	0.056	0.018	3.803	-1.621	0.460	-0.008	-1.085	-0.987	0.007
4	A	495	PHE	0	0.129	0.055	6.610	0.732	0.732	0.000	0.000	0.000	0.000
5	A	496	ARG	1	1.006	1.005	8.666	-20.180	-20.180	0.000	0.000	0.000	0.000
6	A	497	TRP	0	-0.046	-0.024	6.377	-0.891	-0.891	0.000	0.000	0.000	0.000
7	A	498	LYS	1	0.875	0.918	3.756	-50.870	-50.480	0.006	-0.150	-0.245	0.001
8	A	499	TYR	0	0.041	0.027	8.919	-2.033	-2.033	0.000	0.000	0.000	0.000
9	A	500	HIS	0	-0.056	-0.040	12.511	-1.153	-1.153	0.000	0.000	0.000	0.000
10	A	501	GLN	0	0.012	0.008	10.480	-0.086	-0.086	0.000	0.000	0.000	0.000
11	A	502	PHE	0	0.031	0.019	12.437	-1.279	-1.279	0.000	0.000	0.000	0.000
12	A	503	ARG	1	0.854	0.917	13.975	-16.364	-16.364	0.000	0.000	0.000	0.000
13	A	504	PHE	0	-0.007	-0.013	15.792	-0.963	-0.963	0.000	0.000	0.000	0.000
14	A	505	LEU	0	-0.008	0.013	14.580	-0.682	-0.682	0.000	0.000	0.000	0.000
15	A	506	CYS	0	-0.036	-0.011	17.347	-0.852	-0.852	0.000	0.000	0.000	0.000
16	A	507	HIS	0	-0.012	-0.017	19.905	-0.798	-0.798	0.000	0.000	0.000	0.000
17	A	508	SER	0	-0.078	-0.033	20.021	-0.576	-0.576	0.000	0.000	0.000	0.000
18	A	509	ASN	0	-0.062	-0.028	20.666	-0.791	-0.791	0.000	0.000	0.000	0.000
19	A	510	ALA	0	0.021	0.026	23.791	-0.279	-0.279	0.000	0.000	0.000	0.000
20	A	511	LEU	0	-0.017	-0.007	26.071	-0.347	-0.347	0.000	0.000	0.000	0.000
21	A	512	PRO	0	-0.011	-0.006	29.711	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	513	SER	0	-0.016	0.004	32.699	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	514	HIS	0	-0.030	-0.031	34.014	0.073	0.073	0.000	0.000	0.000	0.000
24	A	515	VAL	0	0.049	0.036	33.085	-0.187	-0.187	0.000	0.000	0.000	0.000
25	A	516	LYS	1	0.892	0.940	35.901	-7.456	-7.456	0.000	0.000	0.000	0.000
26	A	517	ILE	0	0.031	0.027	33.520	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	518	SER	0	-0.030	-0.004	37.945	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	519	VAL	0	0.026	0.020	38.074	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	520	SER	0	-0.010	0.000	41.317	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	521	ARG	1	0.860	0.904	39.554	-7.511	-7.511	0.000	0.000	0.000	0.000
31	A	522	GLN	0	0.012	-0.006	41.992	0.137	0.137	0.000	0.000	0.000	0.000
32	A	523	THR	0	-0.059	-0.047	43.293	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	524	LEU	0	0.002	0.021	35.933	0.045	0.045	0.000	0.000	0.000	0.000
34	A	525	PHE	0	0.048	0.027	34.503	0.192	0.192	0.000	0.000	0.000	0.000
35	A	526	GLU	-1	-0.792	-0.897	37.778	7.784	7.784	0.000	0.000	0.000	0.000
36	A	527	ASP	-1	-0.802	-0.870	40.312	7.236	7.236	0.000	0.000	0.000	0.000
37	A	528	SER	0	-0.028	-0.037	34.998	0.109	0.109	0.000	0.000	0.000	0.000
38	A	529	PHE	0	0.021	0.018	35.323	0.231	0.231	0.000	0.000	0.000	0.000
39	A	530	GLN	0	0.060	0.024	36.736	0.127	0.127	0.000	0.000	0.000	0.000
40	A	531	GLN	0	-0.038	-0.032	37.750	0.074	0.074	0.000	0.000	0.000	0.000
41	A	532	ILE	0	-0.014	-0.014	31.717	0.082	0.082	0.000	0.000	0.000	0.000
42	A	533	MET	0	-0.038	-0.006	33.229	0.303	0.303	0.000	0.000	0.000	0.000
43	A	534	ASN	0	-0.049	0.001	35.675	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	535	MET	0	-0.048	-0.007	34.747	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	536	LYS	1	0.939	0.964	33.785	-8.080	-8.080	0.000	0.000	0.000	0.000
46	A	537	PRO	0	0.077	0.029	28.695	0.024	0.024	0.000	0.000	0.000	0.000
47	A	538	TYR	0	0.023	0.002	26.280	0.231	0.231	0.000	0.000	0.000	0.000
48	A	539	ASP	-1	-0.827	-0.908	29.378	9.068	9.068	0.000	0.000	0.000	0.000
49	A	540	LEU	0	-0.006	-0.008	28.822	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	541	ARG	1	0.860	0.940	23.842	-12.076	-12.076	0.000	0.000	0.000	0.000
51	A	542	ARG	1	0.810	0.911	27.585	-9.037	-9.037	0.000	0.000	0.000	0.000
52	A	543	ARG	1	0.970	0.977	29.698	-9.836	-9.836	0.000	0.000	0.000	0.000
53	A	544	LEU	0	0.037	0.014	29.016	-0.308	-0.308	0.000	0.000	0.000	0.000
54	A	545	TYR	0	-0.048	-0.016	32.444	0.049	0.049	0.000	0.000	0.000	0.000
55	A	546	ILE	0	0.023	0.017	32.776	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	547	ILE	0	-0.044	-0.035	36.740	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	548	MET	0	0.044	0.022	39.047	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	549	ARG	1	0.871	0.916	41.658	-7.065	-7.065	0.000	0.000	0.000	0.000
59	A	550	GLY	0	0.006	0.008	45.320	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	551	GLU	-1	-0.872	-0.921	41.893	7.361	7.361	0.000	0.000	0.000	0.000
61	A	552	GLU	-1	-0.940	-0.970	45.127	6.561	6.561	0.000	0.000	0.000	0.000
62	A	553	GLY	0	-0.018	0.006	41.745	0.025	0.025	0.000	0.000	0.000	0.000
63	A	554	LEU	0	0.020	-0.007	40.945	0.033	0.033	0.000	0.000	0.000	0.000
64	A	555	ASP	-1	-0.904	-0.951	35.192	8.918	8.918	0.000	0.000	0.000	0.000
65	A	556	TYR	0	0.056	-0.001	35.292	0.127	0.127	0.000	0.000	0.000	0.000
66	A	557	GLY	0	-0.035	-0.007	31.663	0.246	0.246	0.000	0.000	0.000	0.000
67	A	558	GLY	0	0.021	0.004	31.599	0.297	0.297	0.000	0.000	0.000	0.000
68	A	559	ILE	0	0.076	0.045	33.587	0.111	0.111	0.000	0.000	0.000	0.000
69	A	560	ALA	0	-0.026	-0.009	30.643	0.077	0.077	0.000	0.000	0.000	0.000
70	A	561	ARG	1	0.916	0.949	28.118	-9.954	-9.954	0.000	0.000	0.000	0.000
71	A	562	GLU	-1	-0.816	-0.895	30.326	8.422	8.422	0.000	0.000	0.000	0.000
72	A	563	TRP	0	-0.005	-0.011	30.256	0.092	0.092	0.000	0.000	0.000	0.000
73	A	564	PHE	0	-0.015	-0.020	27.347	0.020	0.020	0.000	0.000	0.000	0.000
74	A	565	PHE	0	0.049	0.017	26.729	0.090	0.090	0.000	0.000	0.000	0.000
75	A	566	LEU	0	0.014	0.023	30.619	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	567	LEU	0	0.005	0.009	31.803	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	568	SER	0	-0.088	-0.064	27.974	0.110	0.110	0.000	0.000	0.000	0.000
78	A	569	HIS	0	0.003	-0.022	29.873	-0.124	-0.124	0.000	0.000	0.000	0.000
79	A	570	GLU	-1	-0.858	-0.927	32.471	8.008	8.008	0.000	0.000	0.000	0.000
80	A	571	VAL	0	-0.055	-0.030	29.853	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	572	LEU	0	-0.060	-0.026	29.491	0.071	0.071	0.000	0.000	0.000	0.000
82	A	573	ASN	0	0.019	0.021	33.459	-0.175	-0.175	0.000	0.000	0.000	0.000
83	A	574	PRO	0	0.017	0.004	37.259	0.023	0.023	0.000	0.000	0.000	0.000
84	A	575	MET	0	-0.036	-0.027	38.491	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	576	TYR	0	-0.056	-0.017	36.598	-0.196	-0.196	0.000	0.000	0.000	0.000
86	A	577	CYS	0	-0.067	-0.020	37.609	0.011	0.011	0.000	0.000	0.000	0.000
87	A	578	LEU	0	0.027	0.015	32.873	0.114	0.114	0.000	0.000	0.000	0.000
88	A	579	PHE	0	-0.008	-0.020	27.580	0.406	0.406	0.000	0.000	0.000	0.000
89	A	580	GLU	-1	-0.862	-0.919	31.586	8.865	8.865	0.000	0.000	0.000	0.000
90	A	581	TYR	0	0.014	-0.005	29.645	0.435	0.435	0.000	0.000	0.000	0.000
91	A	582	ALA	0	-0.006	0.021	29.857	-0.259	-0.259	0.000	0.000	0.000	0.000
92	A	583	GLY	0	-0.001	0.001	31.854	-0.143	-0.143	0.000	0.000	0.000	0.000
93	A	584	LYS	1	0.938	0.954	32.961	-8.541	-8.541	0.000	0.000	0.000	0.000
94	A	585	ASN	0	-0.012	-0.021	33.230	0.258	0.258	0.000	0.000	0.000	0.000
95	A	586	ASN	0	0.041	0.029	31.774	0.022	0.022	0.000	0.000	0.000	0.000
96	A	587	TYR	0	0.029	0.034	26.065	0.405	0.405	0.000	0.000	0.000	0.000
97	A	588	CYS	0	-0.040	-0.026	26.097	0.079	0.079	0.000	0.000	0.000	0.000
98	A	589	LEU	0	0.021	0.024	26.290	-0.248	-0.248	0.000	0.000	0.000	0.000
99	A	590	GLN	0	-0.085	-0.060	26.466	0.870	0.870	0.000	0.000	0.000	0.000
100	A	591	ILE	0	0.012	0.001	26.659	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	592	ASN	0	0.022	0.017	29.787	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	593	PRO	0	0.038	0.012	32.958	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	594	ALA	0	-0.024	-0.004	34.690	-0.153	-0.153	0.000	0.000	0.000	0.000
104	A	595	SER	0	0.025	0.004	34.851	-0.137	-0.137	0.000	0.000	0.000	0.000
105	A	596	SER	0	-0.065	-0.031	36.883	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	597	ILE	0	-0.023	-0.008	38.948	-0.205	-0.205	0.000	0.000	0.000	0.000
107	A	598	ASN	0	-0.021	-0.006	39.873	-0.416	-0.416	0.000	0.000	0.000	0.000
108	A	599	PRO	0	0.031	0.004	39.892	0.216	0.216	0.000	0.000	0.000	0.000
109	A	600	ASP	-1	-0.860	-0.930	39.615	8.044	8.044	0.000	0.000	0.000	0.000
110	A	601	HIS	0	0.074	0.054	35.540	0.310	0.310	0.000	0.000	0.000	0.000
111	A	602	LEU	0	0.005	0.002	32.624	0.284	0.284	0.000	0.000	0.000	0.000
112	A	603	THR	0	-0.038	-0.024	32.870	0.413	0.413	0.000	0.000	0.000	0.000
113	A	604	TYR	0	-0.027	-0.028	33.740	0.245	0.245	0.000	0.000	0.000	0.000
114	A	605	PHE	0	0.005	-0.002	29.422	0.257	0.257	0.000	0.000	0.000	0.000
115	A	606	ARG	1	0.913	0.971	28.988	-9.018	-9.018	0.000	0.000	0.000	0.000
116	A	607	PHE	0	-0.003	-0.018	29.193	0.330	0.330	0.000	0.000	0.000	0.000
117	A	608	ILE	0	0.012	0.005	27.036	0.237	0.237	0.000	0.000	0.000	0.000
118	A	609	GLY	0	0.031	0.016	25.217	0.386	0.386	0.000	0.000	0.000	0.000
119	A	610	ARG	1	0.788	0.884	25.028	-9.362	-9.362	0.000	0.000	0.000	0.000
120	A	611	PHE	0	-0.016	0.002	26.577	0.246	0.246	0.000	0.000	0.000	0.000
121	A	612	ILE	0	0.024	0.008	21.529	0.238	0.238	0.000	0.000	0.000	0.000
122	A	613	ALA	0	0.010	0.012	21.879	0.494	0.494	0.000	0.000	0.000	0.000
123	A	614	MET	0	-0.070	-0.025	22.772	0.182	0.182	0.000	0.000	0.000	0.000
124	A	615	ALA	0	0.004	0.009	23.552	0.041	0.041	0.000	0.000	0.000	0.000
125	A	616	LEU	0	0.045	0.022	16.987	0.302	0.302	0.000	0.000	0.000	0.000
126	A	617	TYR	0	-0.012	0.000	19.965	0.346	0.346	0.000	0.000	0.000	0.000
127	A	618	HIS	0	-0.092	-0.054	21.783	0.223	0.223	0.000	0.000	0.000	0.000
128	A	619	GLY	0	-0.063	-0.023	20.965	-0.275	-0.275	0.000	0.000	0.000	0.000
129	A	620	LYS	1	0.805	0.911	21.977	-11.242	-11.242	0.000	0.000	0.000	0.000
130	A	621	PHE	0	0.005	0.014	20.046	0.358	0.358	0.000	0.000	0.000	0.000
131	A	622	ILE	0	-0.017	-0.016	22.603	-0.547	-0.547	0.000	0.000	0.000	0.000
132	A	623	ASP	-1	-0.866	-0.938	24.374	11.502	11.502	0.000	0.000	0.000	0.000
133	A	624	THR	0	-0.023	-0.003	25.439	-0.130	-0.130	0.000	0.000	0.000	0.000
134	A	625	GLY	0	0.019	0.014	24.322	-0.207	-0.207	0.000	0.000	0.000	0.000
135	A	626	PHE	0	-0.007	-0.005	21.511	-0.090	-0.090	0.000	0.000	0.000	0.000
136	A	627	THR	0	0.015	0.009	21.466	0.677	0.677	0.000	0.000	0.000	0.000
137	A	628	LEU	0	0.073	0.019	15.493	0.381	0.381	0.000	0.000	0.000	0.000
138	A	629	PRO	0	0.017	-0.006	17.115	0.786	0.786	0.000	0.000	0.000	0.000
139	A	630	PHE	0	0.026	0.035	19.006	0.213	0.213	0.000	0.000	0.000	0.000
140	A	631	TYR	0	0.078	0.017	15.335	0.148	0.148	0.000	0.000	0.000	0.000
141	A	632	LYS	1	0.758	0.851	14.401	-18.806	-18.806	0.000	0.000	0.000	0.000
142	A	633	ARG	1	0.963	1.006	15.702	-13.286	-13.286	0.000	0.000	0.000	0.000
143	A	634	MET	0	-0.023	-0.013	16.804	-0.185	-0.185	0.000	0.000	0.000	0.000
144	A	635	LEU	0	-0.063	-0.010	10.872	0.070	0.070	0.000	0.000	0.000	0.000
145	A	636	ASN	0	-0.076	-0.034	13.036	0.350	0.350	0.000	0.000	0.000	0.000
146	A	637	LYS	1	0.842	0.918	9.927	-27.143	-27.143	0.000	0.000	0.000	0.000
147	A	638	ARG	1	0.977	0.971	14.735	-16.622	-16.622	0.000	0.000	0.000	0.000
148	A	639	PRO	0	-0.001	0.017	17.242	0.895	0.895	0.000	0.000	0.000	0.000
149	A	640	THR	0	-0.023	-0.051	16.336	-0.716	-0.716	0.000	0.000	0.000	0.000
150	A	641	LEU	0	0.029	-0.002	19.630	-0.532	-0.532	0.000	0.000	0.000	0.000
151	A	642	LYS	1	0.838	0.921	18.153	-16.983	-16.983	0.000	0.000	0.000	0.000
152	A	643	ASP	-1	-0.732	-0.827	18.547	16.909	16.909	0.000	0.000	0.000	0.000
153	A	644	LEU	0	0.013	0.005	21.213	-0.583	-0.583	0.000	0.000	0.000	0.000
154	A	645	GLU	-1	-0.870	-0.910	23.590	12.322	12.322	0.000	0.000	0.000	0.000
155	A	646	SER	0	-0.096	-0.065	21.656	-0.155	-0.155	0.000	0.000	0.000	0.000
156	A	647	ILE	0	0.020	-0.026	24.038	-0.368	-0.368	0.000	0.000	0.000	0.000
157	A	648	ASP	-1	-0.851	-0.918	26.491	9.679	9.679	0.000	0.000	0.000	0.000
158	A	649	PRO	0	0.043	0.010	28.859	0.035	0.035	0.000	0.000	0.000	0.000
159	A	650	GLU	-1	-0.938	-0.959	29.836	8.965	8.965	0.000	0.000	0.000	0.000
160	A	651	PHE	0	0.028	0.016	29.227	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	652	TYR	0	-0.029	-0.012	23.531	0.077	0.077	0.000	0.000	0.000	0.000
162	A	653	ASN	0	0.016	-0.004	28.616	0.334	0.334	0.000	0.000	0.000	0.000
163	A	654	SER	0	-0.022	0.001	31.070	-0.089	-0.089	0.000	0.000	0.000	0.000
164	A	655	ILE	0	0.017	0.001	27.576	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	656	VAL	0	-0.062	-0.038	26.592	0.125	0.125	0.000	0.000	0.000	0.000
166	A	657	TRP	0	0.024	0.026	29.160	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	658	ILE	0	-0.033	-0.031	32.160	-0.095	-0.095	0.000	0.000	0.000	0.000
168	A	659	LYS	1	0.878	0.930	24.605	-12.435	-12.435	0.000	0.000	0.000	0.000
169	A	660	GLU	-1	-0.982	-0.971	29.690	10.240	10.240	0.000	0.000	0.000	0.000
170	A	661	ASN	0	-0.060	-0.007	31.330	-0.430	-0.430	0.000	0.000	0.000	0.000
171	A	703	GLU	-1	-0.903	-0.955	27.682	10.557	10.557	0.000	0.000	0.000	0.000
172	A	704	TYR	0	0.049	0.008	28.520	0.229	0.229	0.000	0.000	0.000	0.000
173	A	705	ILE	0	0.049	0.013	26.085	0.060	0.060	0.000	0.000	0.000	0.000
174	A	706	MET	0	-0.025	0.006	21.178	0.275	0.275	0.000	0.000	0.000	0.000
175	A	707	LEU	0	0.037	0.020	25.956	0.245	0.245	0.000	0.000	0.000	0.000
176	A	708	LEU	0	0.011	0.009	28.616	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	709	THR	0	-0.056	-0.045	23.052	0.010	0.010	0.000	0.000	0.000	0.000
178	A	710	ASP	-1	-0.927	-0.969	24.452	12.818	12.818	0.000	0.000	0.000	0.000
179	A	711	TRP	0	0.082	0.041	25.668	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	712	ARG	1	0.789	0.869	27.753	-10.966	-10.966	0.000	0.000	0.000	0.000
181	A	713	PHE	0	-0.046	-0.029	23.177	-0.062	-0.062	0.000	0.000	0.000	0.000
182	A	714	THR	0	-0.037	-0.015	25.153	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	715	ARG	1	0.902	0.976	27.532	-10.023	-10.023	0.000	0.000	0.000	0.000
184	A	716	GLY	0	0.041	0.017	31.279	0.014	0.014	0.000	0.000	0.000	0.000
185	A	717	VAL	0	0.012	0.019	28.165	-0.150	-0.150	0.000	0.000	0.000	0.000
186	A	718	GLU	-1	-0.870	-0.935	28.554	10.135	10.135	0.000	0.000	0.000	0.000
187	A	719	GLU	-1	-0.940	-0.977	28.633	9.362	9.362	0.000	0.000	0.000	0.000
188	A	720	GLN	0	0.032	0.015	30.283	0.315	0.315	0.000	0.000	0.000	0.000
189	A	721	THR	0	-0.025	-0.025	24.114	0.387	0.387	0.000	0.000	0.000	0.000
190	A	722	LYS	1	0.923	0.957	25.511	-10.518	-10.518	0.000	0.000	0.000	0.000
191	A	723	ALA	0	0.040	0.031	26.672	0.169	0.169	0.000	0.000	0.000	0.000
192	A	724	PHE	0	-0.014	-0.003	21.710	0.113	0.113	0.000	0.000	0.000	0.000
193	A	725	LEU	0	-0.032	-0.032	20.483	0.315	0.315	0.000	0.000	0.000	0.000
194	A	726	ASP	-1	-0.882	-0.941	23.435	11.828	11.828	0.000	0.000	0.000	0.000
195	A	727	GLY	0	-0.012	-0.012	26.012	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	728	PHE	0	-0.029	-0.022	18.756	0.073	0.073	0.000	0.000	0.000	0.000
197	A	729	ASN	0	0.002	-0.010	21.077	0.825	0.825	0.000	0.000	0.000	0.000
198	A	730	GLU	-1	-0.842	-0.901	23.009	10.171	10.171	0.000	0.000	0.000	0.000
199	A	731	VAL	0	-0.051	-0.013	24.514	-0.176	-0.176	0.000	0.000	0.000	0.000
200	A	732	ALA	0	-0.005	-0.016	20.033	0.040	0.040	0.000	0.000	0.000	0.000
201	A	733	PRO	0	0.021	0.022	18.622	0.102	0.102	0.000	0.000	0.000	0.000
202	A	734	LEU	0	0.076	0.030	17.115	0.793	0.793	0.000	0.000	0.000	0.000
203	A	735	GLU	-1	-0.941	-0.965	14.861	17.629	17.629	0.000	0.000	0.000	0.000
204	A	736	TRP	0	-0.065	-0.043	13.369	1.429	1.429	0.000	0.000	0.000	0.000
205	A	737	LEU	0	-0.006	-0.011	12.293	1.014	1.014	0.000	0.000	0.000	0.000
206	A	738	ARG	1	0.943	0.980	8.829	-26.010	-26.010	0.000	0.000	0.000	0.000
207	A	739	TYR	0	-0.017	-0.012	6.016	2.208	2.208	0.000	0.000	0.000	0.000
208	A	740	PHE	0	-0.029	0.010	5.758	5.396	5.396	0.000	0.000	0.000	0.000
209	A	741	ASP	-1	-0.754	-0.857	7.376	31.351	31.351	0.000	0.000	0.000	0.000
210	A	742	GLU	-1	-0.790	-0.930	9.022	23.846	23.846	0.000	0.000	0.000	0.000
211	A	743	LYS	1	0.919	0.985	11.475	-23.110	-23.110	0.000	0.000	0.000	0.000
212	A	744	GLU	-1	-0.810	-0.907	6.835	34.695	34.695	0.000	0.000	0.000	0.000
213	A	745	LEU	0	-0.008	-0.002	11.292	-1.214	-1.214	0.000	0.000	0.000	0.000
214	A	746	GLU	-1	-0.770	-0.889	13.674	14.811	14.811	0.000	0.000	0.000	0.000
215	A	747	LEU	0	0.003	0.001	13.099	-1.094	-1.094	0.000	0.000	0.000	0.000
216	A	748	MET	0	-0.079	-0.030	13.500	-0.678	-0.678	0.000	0.000	0.000	0.000
217	A	749	LEU	0	-0.017	-0.005	16.258	-0.851	-0.851	0.000	0.000	0.000	0.000
218	A	750	CYS	0	-0.045	-0.016	19.086	-0.944	-0.944	0.000	0.000	0.000	0.000
219	A	751	GLY	0	0.011	0.023	19.202	-0.618	-0.618	0.000	0.000	0.000	0.000
220	A	752	MET	0	-0.057	-0.035	16.206	0.255	0.255	0.000	0.000	0.000	0.000
221	A	753	GLN	0	0.013	-0.002	19.457	-0.392	-0.392	0.000	0.000	0.000	0.000
222	A	754	GLU	-1	-0.928	-0.970	21.395	13.179	13.179	0.000	0.000	0.000	0.000
223	A	755	ILE	0	-0.003	0.009	19.980	-0.355	-0.355	0.000	0.000	0.000	0.000
224	A	756	ASP	-1	-0.828	-0.922	23.720	10.006	10.006	0.000	0.000	0.000	0.000
225	A	757	MET	0	0.011	-0.014	24.258	0.122	0.122	0.000	0.000	0.000	0.000
226	A	758	SER	0	-0.002	0.007	26.600	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	759	ASP	-1	-0.892	-0.970	29.524	9.616	9.616	0.000	0.000	0.000	0.000
228	A	760	TRP	0	0.010	0.021	20.277	-0.022	-0.022	0.000	0.000	0.000	0.000
229	A	761	GLN	0	-0.011	0.000	27.840	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	762	LYS	1	0.868	0.939	29.419	-9.153	-9.153	0.000	0.000	0.000	0.000
231	A	763	SER	0	-0.025	-0.001	30.463	-0.378	-0.378	0.000	0.000	0.000	0.000
232	A	764	THR	0	-0.054	-0.023	28.000	0.284	0.284	0.000	0.000	0.000	0.000
233	A	765	ILE	0	-0.068	-0.030	30.377	-0.377	-0.377	0.000	0.000	0.000	0.000
234	A	766	TYR	0	0.032	0.002	29.032	0.423	0.423	0.000	0.000	0.000	0.000
235	A	767	ARG	1	0.921	0.961	31.784	-10.002	-10.002	0.000	0.000	0.000	0.000
236	A	768	HIS	0	-0.022	0.007	32.489	0.037	0.037	0.000	0.000	0.000	0.000
237	A	769	TYR	0	-0.052	-0.054	27.414	-0.354	-0.354	0.000	0.000	0.000	0.000
238	A	770	THR	0	0.016	0.004	33.260	-0.164	-0.164	0.000	0.000	0.000	0.000
239	A	771	LYS	1	1.012	0.997	32.602	-8.109	-8.109	0.000	0.000	0.000	0.000
240	A	772	ASN	0	0.013	0.012	33.234	0.222	0.222	0.000	0.000	0.000	0.000
241	A	773	SER	0	-0.034	-0.001	31.936	-0.078	-0.078	0.000	0.000	0.000	0.000
242	A	774	LYS	1	1.004	0.993	30.453	-9.230	-9.230	0.000	0.000	0.000	0.000
243	A	775	GLN	0	0.028	-0.001	26.891	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	776	ILE	0	0.010	0.021	26.499	0.405	0.405	0.000	0.000	0.000	0.000
245	A	777	GLN	0	-0.033	-0.025	27.598	0.275	0.275	0.000	0.000	0.000	0.000
246	A	778	TRP	0	-0.006	0.001	24.960	0.203	0.203	0.000	0.000	0.000	0.000
247	A	779	PHE	0	0.032	0.017	21.097	0.465	0.465	0.000	0.000	0.000	0.000
248	A	780	TRP	0	0.047	-0.004	23.128	0.488	0.488	0.000	0.000	0.000	0.000
249	A	781	GLN	0	-0.021	-0.008	24.791	-0.160	-0.160	0.000	0.000	0.000	0.000
250	A	782	VAL	0	0.016	0.010	18.837	0.187	0.187	0.000	0.000	0.000	0.000
251	A	783	VAL	0	0.019	0.010	20.195	0.494	0.494	0.000	0.000	0.000	0.000
252	A	784	LYS	1	0.921	0.948	21.177	-11.353	-11.353	0.000	0.000	0.000	0.000
253	A	785	GLU	-1	-0.907	-0.952	18.490	15.368	15.368	0.000	0.000	0.000	0.000
254	A	786	MET	0	-0.097	-0.021	16.475	0.442	0.442	0.000	0.000	0.000	0.000
255	A	787	ASP	-1	-0.835	-0.910	14.881	17.997	17.997	0.000	0.000	0.000	0.000
256	A	788	ASN	0	0.025	-0.017	17.513	-0.164	-0.164	0.000	0.000	0.000	0.000
257	A	789	GLU	-1	-0.878	-0.949	11.931	21.382	21.382	0.000	0.000	0.000	0.000
258	A	790	LYS	1	0.925	0.975	10.009	-24.317	-24.317	0.000	0.000	0.000	0.000
259	A	791	ARG	1	0.906	0.959	14.312	-13.639	-13.639	0.000	0.000	0.000	0.000
260	A	792	ILE	0	0.038	0.021	15.572	-0.386	-0.386	0.000	0.000	0.000	0.000
261	A	793	ARG	1	0.846	0.944	8.061	-29.877	-29.877	0.000	0.000	0.000	0.000
262	A	794	LEU	0	-0.029	-0.016	14.036	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	795	LEU	0	0.018	0.007	16.701	-0.395	-0.395	0.000	0.000	0.000	0.000
264	A	796	GLN	0	-0.015	0.005	13.999	0.438	0.438	0.000	0.000	0.000	0.000
265	A	797	PHE	0	-0.088	-0.039	14.624	-0.448	-0.448	0.000	0.000	0.000	0.000
266	A	798	VAL	0	-0.056	-0.032	16.656	-0.413	-0.413	0.000	0.000	0.000	0.000
267	A	799	THR	0	-0.002	-0.046	20.392	-0.586	-0.586	0.000	0.000	0.000	0.000
268	A	800	GLY	0	-0.015	0.000	19.084	-0.452	-0.452	0.000	0.000	0.000	0.000
269	A	801	THR	0	-0.077	-0.047	19.188	0.051	0.051	0.000	0.000	0.000	0.000
270	A	802	CYS	0	0.013	-0.005	17.332	0.126	0.126	0.000	0.000	0.000	0.000
271	A	803	ARG	1	0.934	0.982	19.361	-13.172	-13.172	0.000	0.000	0.000	0.000
272	A	804	LEU	0	-0.001	0.001	22.941	-0.037	-0.037	0.000	0.000	0.000	0.000
273	A	805	PRO	0	-0.019	0.005	25.624	-0.127	-0.127	0.000	0.000	0.000	0.000
274	A	806	VAL	0	0.034	-0.001	29.018	-0.048	-0.048	0.000	0.000	0.000	0.000
275	A	807	GLY	0	0.020	0.009	32.176	-0.190	-0.190	0.000	0.000	0.000	0.000
276	A	808	GLY	0	0.020	0.021	29.871	-0.113	-0.113	0.000	0.000	0.000	0.000
277	A	809	PHE	0	-0.028	-0.033	23.973	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	810	ALA	0	-0.038	-0.020	29.519	0.014	0.014	0.000	0.000	0.000	0.000
279	A	811	GLU	-1	-0.933	-0.955	32.400	8.384	8.384	0.000	0.000	0.000	0.000
280	A	812	LEU	0	-0.063	-0.020	25.839	0.189	0.189	0.000	0.000	0.000	0.000
281	A	813	ILE	0	0.008	-0.001	28.936	-0.293	-0.293	0.000	0.000	0.000	0.000
282	A	814	GLY	0	0.008	0.019	28.087	0.493	0.493	0.000	0.000	0.000	0.000
283	A	815	SER	0	-0.021	-0.014	29.287	-0.277	-0.277	0.000	0.000	0.000	0.000
284	A	816	ASN	0	-0.096	-0.071	31.097	-0.219	-0.219	0.000	0.000	0.000	0.000
285	A	817	GLY	0	0.031	0.031	33.769	-0.277	-0.277	0.000	0.000	0.000	0.000
286	A	818	PRO	0	0.029	0.005	33.078	0.281	0.281	0.000	0.000	0.000	0.000
287	A	819	GLN	0	-0.048	-0.015	30.430	-0.121	-0.121	0.000	0.000	0.000	0.000
288	A	820	LYS	1	0.984	1.008	30.012	-8.476	-8.476	0.000	0.000	0.000	0.000
289	A	821	PHE	0	0.064	0.034	22.576	0.107	0.107	0.000	0.000	0.000	0.000
290	A	822	CYS	0	0.004	0.013	27.423	-0.492	-0.492	0.000	0.000	0.000	0.000
291	A	823	ILE	0	-0.013	0.003	25.453	0.420	0.420	0.000	0.000	0.000	0.000
292	A	824	ASP	-1	-0.808	-0.926	27.235	9.679	9.679	0.000	0.000	0.000	0.000
293	A	825	LYS	1	0.927	0.988	27.399	-9.105	-9.105	0.000	0.000	0.000	0.000
294	A	826	VAL	0	0.009	0.010	26.441	-0.320	-0.320	0.000	0.000	0.000	0.000
295	A	827	GLY	0	0.026	0.013	25.012	0.494	0.494	0.000	0.000	0.000	0.000
296	A	828	LYS	1	0.936	0.963	25.359	-11.274	-11.274	0.000	0.000	0.000	0.000
297	A	829	GLU	-1	-0.846	-0.923	23.960	12.019	12.019	0.000	0.000	0.000	0.000
298	A	830	THR	0	-0.021	-0.027	22.293	0.471	0.471	0.000	0.000	0.000	0.000
299	A	831	TRP	0	0.017	0.003	20.258	0.381	0.381	0.000	0.000	0.000	0.000
300	A	832	LEU	0	0.054	0.042	14.067	-0.388	-0.388	0.000	0.000	0.000	0.000
301	A	833	PRO	0	-0.008	0.005	17.456	-0.779	-0.779	0.000	0.000	0.000	0.000
302	A	834	ARG	1	0.903	0.973	18.176	-12.769	-12.769	0.000	0.000	0.000	0.000
303	A	835	SER	0	0.016	0.008	18.972	-0.595	-0.595	0.000	0.000	0.000	0.000
304	A	836	HIS	1	0.768	0.844	21.269	-12.313	-12.313	0.000	0.000	0.000	0.000
305	A	837	THR	0	0.095	0.059	20.064	-0.324	-0.324	0.000	0.000	0.000	0.000
306	A	838	CYS	0	-0.027	0.029	23.285	-0.162	-0.162	0.000	0.000	0.000	0.000
307	A	839	PHE	0	-0.040	-0.031	26.570	-0.431	-0.431	0.000	0.000	0.000	0.000
308	A	840	ASN	0	0.001	0.003	24.705	0.167	0.167	0.000	0.000	0.000	0.000
309	A	841	ARG	1	0.927	0.965	25.376	-10.785	-10.785	0.000	0.000	0.000	0.000
310	A	842	LEU	0	-0.003	-0.009	20.256	0.554	0.554	0.000	0.000	0.000	0.000
311	A	843	ASP	-1	-0.863	-0.925	23.457	11.654	11.654	0.000	0.000	0.000	0.000
312	A	844	LEU	0	0.018	-0.003	22.307	0.727	0.727	0.000	0.000	0.000	0.000
313	A	845	PRO	0	0.021	0.018	22.379	-0.722	-0.722	0.000	0.000	0.000	0.000
314	A	846	PRO	0	-0.024	-0.007	25.354	0.068	0.068	0.000	0.000	0.000	0.000
315	A	847	TYR	0	-0.040	-0.045	20.718	-0.119	-0.119	0.000	0.000	0.000	0.000
316	A	848	LYS	1	0.981	0.994	25.999	-10.436	-10.436	0.000	0.000	0.000	0.000
317	A	849	SER	0	-0.014	-0.010	24.948	-0.297	-0.297	0.000	0.000	0.000	0.000
318	A	850	TYR	0	0.039	0.015	22.187	0.214	0.214	0.000	0.000	0.000	0.000
319	A	851	GLU	-1	-0.814	-0.924	19.787	15.205	15.205	0.000	0.000	0.000	0.000
320	A	852	GLN	0	-0.004	0.013	19.869	0.379	0.379	0.000	0.000	0.000	0.000
321	A	853	LEU	0	-0.045	-0.023	19.784	0.651	0.651	0.000	0.000	0.000	0.000
322	A	854	ARG	1	0.898	0.947	15.525	-16.263	-16.263	0.000	0.000	0.000	0.000
323	A	855	GLU	-1	-0.917	-0.961	15.080	18.754	18.754	0.000	0.000	0.000	0.000
324	A	856	LYS	1	0.849	0.935	14.950	-14.391	-14.391	0.000	0.000	0.000	0.000
325	A	857	LEU	0	-0.021	-0.005	15.644	0.638	0.638	0.000	0.000	0.000	0.000
326	A	858	LEU	0	0.012	-0.001	12.720	0.667	0.667	0.000	0.000	0.000	0.000
327	A	859	TYR	0	0.039	0.021	8.863	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	860	ALA	0	0.003	-0.006	10.913	1.550	1.550	0.000	0.000	0.000	0.000
329	A	861	ILE	0	-0.051	-0.006	11.770	0.104	0.104	0.000	0.000	0.000	0.000
330	A	862	GLU	-1	-0.932	-0.974	6.561	30.265	30.265	0.000	0.000	0.000	0.000
331	A	863	GLU	-1	-0.917	-0.945	5.071	54.011	54.189	-0.001	-0.001	-0.176	0.000
332	A	864	THR	0	-0.114	-0.061	8.561	-1.563	-1.563	0.000	0.000	0.000	0.000
333	A	865	GLU	-1	-0.814	-0.884	11.943	19.068	19.068	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:492:ASP)