FMO DATABASE

FMODB ID: NNG1Q

Calculation Name: 1XYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XYZ

Chain ID: A

ChEMBL ID:

UniProt ID: P10478

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:

Apendix: None

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	320
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5260924.727638
FMO2-HF: Nuclear repulsion	5129610.792794
FMO2-HF: Total energy	-131313.934845
FMO2-MP2: Total energy	-131689.322987

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:516:ASN)

Summations of interaction energy for fragment #1(A:516:ASN)

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.
-23.645	-24.138	13.432	-6.603	-6.338	-0.063

Interaction energy analysis for fragmet #1(A:516:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.018

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	518	LEU	0	-0.008	-0.029	3.898	-0.580	0.776	-0.008	-0.658	-0.690	0.002
4	A	519	ARG	1	0.786	0.872	6.343	3.590	3.590	0.000	0.000	0.000	0.000
5	A	520	ASP	-1	-0.799	-0.874	1.779	-23.460	-28.006	12.621	-4.752	-3.324	-0.060
6	A	521	TYR	0	-0.016	-0.029	2.708	-1.194	0.834	0.815	-0.888	-1.956	-0.006
7	A	522	ALA	0	0.016	0.014	6.746	0.663	0.663	0.000	0.000	0.000	0.000
8	A	523	GLU	-1	-0.759	-0.858	9.142	-2.035	-2.035	0.000	0.000	0.000	0.000
9	A	524	ALA	0	-0.048	-0.016	8.652	0.351	0.351	0.000	0.000	0.000	0.000
10	A	525	ARG	1	0.831	0.909	10.452	0.688	0.688	0.000	0.000	0.000	0.000
11	A	526	GLY	0	-0.014	0.002	12.872	0.142	0.142	0.000	0.000	0.000	0.000
12	A	527	ILE	0	-0.030	-0.008	13.129	0.065	0.065	0.000	0.000	0.000	0.000
13	A	528	LYS	1	0.808	0.901	13.021	1.170	1.170	0.000	0.000	0.000	0.000
14	A	529	ILE	0	0.026	0.015	10.196	0.154	0.154	0.000	0.000	0.000	0.000
15	A	530	GLY	0	0.023	-0.016	13.072	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	531	THR	0	-0.052	-0.028	15.236	0.083	0.083	0.000	0.000	0.000	0.000
17	A	532	CYS	0	-0.006	0.020	17.711	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	533	VAL	0	-0.023	0.004	19.230	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	534	ASN	0	0.007	0.001	21.508	0.012	0.012	0.000	0.000	0.000	0.000
20	A	535	TYR	0	0.024	0.002	23.377	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	536	PRO	0	0.005	-0.011	22.956	0.000	0.000	0.000	0.000	0.000	0.000
22	A	537	PHE	0	0.009	0.023	19.773	0.000	0.000	0.000	0.000	0.000	0.000
23	A	538	TYR	0	-0.035	-0.025	22.353	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	539	ASN	0	0.028	0.021	25.522	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	540	ASN	0	-0.040	-0.021	22.106	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	541	SER	0	-0.027	-0.020	23.878	0.013	0.013	0.000	0.000	0.000	0.000
27	A	542	ASP	-1	-0.752	-0.829	20.252	-0.479	-0.479	0.000	0.000	0.000	0.000
28	A	543	PRO	0	0.045	0.009	19.574	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	544	THR	0	-0.002	0.013	15.892	-0.096	-0.096	0.000	0.000	0.000	0.000
30	A	545	TYR	0	0.021	0.015	15.474	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	546	ASN	0	0.064	0.019	15.624	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	547	SER	0	-0.086	-0.049	13.192	-0.167	-0.167	0.000	0.000	0.000	0.000
33	A	548	ILE	0	-0.027	-0.008	10.996	-0.314	-0.314	0.000	0.000	0.000	0.000
34	A	549	LEU	0	0.001	0.007	11.221	-0.368	-0.368	0.000	0.000	0.000	0.000
35	A	550	GLN	0	-0.034	-0.028	11.804	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	551	ARG	1	0.820	0.909	6.473	2.693	2.693	0.000	0.000	0.000	0.000
37	A	552	GLU	-1	-0.769	-0.860	7.037	-5.647	-5.647	0.000	0.000	0.000	0.000
38	A	553	PHE	0	-0.017	0.005	8.683	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	554	SER	0	0.029	0.017	10.653	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	555	MET	0	-0.040	-0.010	12.238	0.237	0.237	0.000	0.000	0.000	0.000
41	A	556	VAL	0	0.012	0.012	15.845	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	557	VAL	0	0.043	0.010	18.328	0.067	0.067	0.000	0.000	0.000	0.000
43	A	558	CYS	0	-0.027	-0.005	22.070	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	559	GLU	-1	-0.834	-0.888	24.875	-0.413	-0.413	0.000	0.000	0.000	0.000
45	A	560	ASN	0	-0.015	-0.043	26.218	0.050	0.050	0.000	0.000	0.000	0.000
46	A	561	GLU	-1	-0.866	-0.932	27.248	-0.433	-0.433	0.000	0.000	0.000	0.000
47	A	562	MET	0	-0.012	-0.015	27.311	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	563	LYS	1	0.889	0.978	30.125	0.361	0.361	0.000	0.000	0.000	0.000
49	A	564	PHE	0	0.006	-0.013	33.318	0.006	0.006	0.000	0.000	0.000	0.000
50	A	565	ASP	-1	-0.845	-0.922	35.742	-0.271	-0.271	0.000	0.000	0.000	0.000
51	A	566	ALA	0	-0.040	-0.018	33.161	0.007	0.007	0.000	0.000	0.000	0.000
52	A	567	LEU	0	0.004	0.026	31.683	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	568	GLN	0	-0.004	-0.009	35.636	0.018	0.018	0.000	0.000	0.000	0.000
54	A	569	PRO	0	0.064	0.043	38.242	0.015	0.015	0.000	0.000	0.000	0.000
55	A	570	ARG	1	0.896	0.935	40.929	0.202	0.202	0.000	0.000	0.000	0.000
56	A	571	GLN	0	0.023	0.023	43.604	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	572	ASN	0	-0.019	-0.018	44.000	0.000	0.000	0.000	0.000	0.000	0.000
58	A	573	VAL	0	-0.077	-0.027	41.978	0.000	0.000	0.000	0.000	0.000	0.000
59	A	574	PHE	0	0.033	0.005	37.559	0.001	0.001	0.000	0.000	0.000	0.000
60	A	575	ASP	-1	-0.840	-0.887	35.015	-0.312	-0.312	0.000	0.000	0.000	0.000
61	A	576	PHE	0	0.027	-0.003	31.917	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	577	SER	0	-0.090	-0.055	30.624	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	578	LYS	1	0.937	0.960	28.207	0.327	0.327	0.000	0.000	0.000	0.000
64	A	579	GLY	0	0.086	0.047	26.596	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	580	ASP	-1	-0.765	-0.861	25.871	-0.469	-0.469	0.000	0.000	0.000	0.000
66	A	581	GLN	0	-0.071	-0.031	24.570	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	582	LEU	0	0.005	-0.004	19.778	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	583	LEU	0	0.041	0.020	21.141	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	584	ALA	0	0.017	0.006	21.465	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	585	PHE	0	-0.072	-0.037	15.660	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	586	ALA	0	0.049	0.006	17.121	-0.107	-0.107	0.000	0.000	0.000	0.000
72	A	587	GLU	-1	-0.819	-0.885	16.691	-0.759	-0.759	0.000	0.000	0.000	0.000
73	A	588	ARG	1	0.864	0.931	17.384	0.777	0.777	0.000	0.000	0.000	0.000
74	A	589	ASN	0	-0.001	0.011	13.168	-0.054	-0.054	0.000	0.000	0.000	0.000
75	A	590	GLY	0	0.013	0.012	12.538	-0.276	-0.276	0.000	0.000	0.000	0.000
76	A	591	MET	0	-0.103	-0.020	12.727	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	592	GLN	0	0.010	0.000	15.031	0.047	0.047	0.000	0.000	0.000	0.000
78	A	593	MET	0	0.002	-0.005	18.073	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	594	ARG	1	0.800	0.871	20.849	0.591	0.591	0.000	0.000	0.000	0.000
80	A	595	GLY	0	0.009	0.002	23.570	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	596	HIS	0	-0.048	-0.032	26.790	0.032	0.032	0.000	0.000	0.000	0.000
82	A	597	THR	0	0.004	-0.030	28.605	0.004	0.004	0.000	0.000	0.000	0.000
83	A	598	LEU	0	-0.036	-0.002	31.646	0.014	0.014	0.000	0.000	0.000	0.000
84	A	599	ILE	0	-0.015	-0.010	34.883	0.019	0.019	0.000	0.000	0.000	0.000
85	A	600	TRP	0	0.004	-0.004	33.723	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	601	HIS	0	0.032	0.011	37.760	0.012	0.012	0.000	0.000	0.000	0.000
87	A	602	ASN	0	-0.017	-0.002	36.815	0.020	0.020	0.000	0.000	0.000	0.000
88	A	603	GLN	0	-0.005	-0.025	33.616	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	604	ASN	0	-0.020	-0.004	37.985	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	605	PRO	0	0.025	0.017	40.207	0.006	0.006	0.000	0.000	0.000	0.000
91	A	606	SER	0	0.031	0.008	42.409	0.005	0.005	0.000	0.000	0.000	0.000
92	A	607	TRP	0	-0.052	-0.034	42.771	0.014	0.014	0.000	0.000	0.000	0.000
93	A	608	LEU	0	-0.021	0.007	42.650	0.006	0.006	0.000	0.000	0.000	0.000
94	A	609	THR	0	0.022	-0.021	44.489	0.004	0.004	0.000	0.000	0.000	0.000
95	A	610	ASN	0	-0.035	0.002	47.176	0.002	0.002	0.000	0.000	0.000	0.000
96	A	611	GLY	0	0.034	0.036	50.093	0.005	0.005	0.000	0.000	0.000	0.000
97	A	612	ASN	0	-0.048	-0.028	51.782	0.000	0.000	0.000	0.000	0.000	0.000
98	A	613	TRP	0	-0.063	-0.039	48.467	0.002	0.002	0.000	0.000	0.000	0.000
99	A	614	ASN	0	0.037	0.036	52.919	0.000	0.000	0.000	0.000	0.000	0.000
100	A	615	ARG	1	0.850	0.883	50.698	0.130	0.130	0.000	0.000	0.000	0.000
101	A	616	ASP	-1	-0.884	-0.945	50.474	-0.134	-0.134	0.000	0.000	0.000	0.000
102	A	617	SER	0	-0.012	-0.031	50.830	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	618	LEU	0	0.011	0.007	46.125	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	619	LEU	0	0.012	0.002	46.161	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	620	ALA	0	-0.009	0.004	45.977	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	621	VAL	0	-0.021	-0.010	44.102	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	622	MET	0	-0.017	0.006	41.413	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	623	LYS	1	0.810	0.901	41.262	0.190	0.190	0.000	0.000	0.000	0.000
109	A	624	ASN	0	-0.019	-0.002	41.523	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	625	HIS	0	0.038	0.028	36.406	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	626	ILE	0	0.014	0.008	36.399	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	627	THR	0	-0.010	-0.026	36.464	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	628	THR	0	-0.022	0.008	37.233	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	629	VAL	0	-0.008	0.001	32.807	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	630	MET	0	-0.038	-0.007	31.787	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	631	THR	0	-0.014	-0.029	32.396	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	632	HIS	1	0.757	0.877	31.087	0.368	0.368	0.000	0.000	0.000	0.000
118	A	633	TYR	0	-0.034	-0.053	28.016	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	634	LYS	1	0.835	0.909	28.557	0.318	0.318	0.000	0.000	0.000	0.000
120	A	635	GLY	0	-0.051	-0.025	27.918	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	636	LYS	1	0.796	0.876	24.509	0.527	0.527	0.000	0.000	0.000	0.000
122	A	637	ILE	0	-0.054	-0.017	23.463	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	638	VAL	0	0.003	0.004	20.875	0.032	0.032	0.000	0.000	0.000	0.000
124	A	639	GLU	-1	-0.772	-0.833	22.150	-0.587	-0.587	0.000	0.000	0.000	0.000
125	A	640	TRP	0	0.082	0.027	25.609	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	641	ASP	-1	-0.776	-0.853	27.604	-0.426	-0.426	0.000	0.000	0.000	0.000
127	A	642	VAL	0	-0.003	-0.004	30.131	0.013	0.013	0.000	0.000	0.000	0.000
128	A	643	ALA	0	-0.033	-0.023	33.617	0.018	0.018	0.000	0.000	0.000	0.000
129	A	644	ASN	0	0.051	0.018	31.896	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	645	GLU	-1	-0.786	-0.867	33.153	-0.248	-0.248	0.000	0.000	0.000	0.000
131	A	646	CYS	0	-0.043	-0.011	36.026	0.016	0.016	0.000	0.000	0.000	0.000
132	A	647	MET	0	-0.031	0.010	38.309	0.018	0.018	0.000	0.000	0.000	0.000
133	A	648	ASP	-1	-0.799	-0.891	39.471	-0.141	-0.141	0.000	0.000	0.000	0.000
134	A	649	ASP	-1	-0.776	-0.856	38.071	-0.179	-0.179	0.000	0.000	0.000	0.000
135	A	650	SER	0	-0.081	-0.051	40.319	0.005	0.005	0.000	0.000	0.000	0.000
136	A	651	GLY	0	-0.007	-0.016	41.407	0.005	0.005	0.000	0.000	0.000	0.000
137	A	652	ASN	0	-0.063	-0.039	42.137	0.004	0.004	0.000	0.000	0.000	0.000
138	A	653	GLY	0	0.021	0.012	44.337	0.004	0.004	0.000	0.000	0.000	0.000
139	A	654	LEU	0	-0.047	-0.025	41.678	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	655	ARG	1	0.840	0.904	38.560	0.190	0.190	0.000	0.000	0.000	0.000
141	A	656	SER	0	-0.034	-0.012	44.065	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	657	SER	0	0.039	0.011	43.315	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	658	ILE	0	0.024	0.014	44.176	0.006	0.006	0.000	0.000	0.000	0.000
144	A	659	TRP	0	0.051	0.016	41.052	0.009	0.009	0.000	0.000	0.000	0.000
145	A	660	ARG	1	0.907	0.963	45.198	0.141	0.141	0.000	0.000	0.000	0.000
146	A	661	ASN	0	-0.023	-0.022	46.812	0.005	0.005	0.000	0.000	0.000	0.000
147	A	662	VAL	0	-0.010	0.010	49.292	0.006	0.006	0.000	0.000	0.000	0.000
148	A	663	ILE	0	-0.015	0.009	45.709	0.003	0.003	0.000	0.000	0.000	0.000
149	A	664	GLY	0	0.046	0.027	48.982	0.007	0.007	0.000	0.000	0.000	0.000
150	A	665	GLN	0	-0.025	-0.028	47.930	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	666	ASP	-1	-0.747	-0.838	46.529	-0.146	-0.146	0.000	0.000	0.000	0.000
152	A	667	TYR	0	0.002	-0.021	41.196	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	668	LEU	0	0.055	0.019	38.988	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	669	ASP	-1	-0.783	-0.855	40.746	-0.178	-0.178	0.000	0.000	0.000	0.000
155	A	670	TYR	0	-0.041	-0.028	42.081	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	671	ALA	0	0.048	0.021	38.780	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	672	PHE	0	0.021	-0.001	33.673	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	673	ARG	1	0.812	0.888	37.874	0.169	0.169	0.000	0.000	0.000	0.000
159	A	674	TYR	0	-0.005	-0.013	39.955	0.000	0.000	0.000	0.000	0.000	0.000
160	A	675	ALA	0	0.039	0.015	34.597	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	676	ARG	1	0.798	0.885	32.211	0.289	0.289	0.000	0.000	0.000	0.000
162	A	677	GLU	-1	-0.837	-0.915	36.591	-0.204	-0.204	0.000	0.000	0.000	0.000
163	A	678	ALA	0	-0.040	-0.008	35.998	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	679	ASP	-1	-0.765	-0.890	30.300	-0.401	-0.401	0.000	0.000	0.000	0.000
165	A	680	PRO	0	-0.050	-0.023	32.955	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	681	ASP	-1	-0.884	-0.935	29.468	-0.340	-0.340	0.000	0.000	0.000	0.000
167	A	682	ALA	0	-0.036	0.005	28.058	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	683	LEU	0	-0.013	-0.007	24.703	0.032	0.032	0.000	0.000	0.000	0.000
169	A	684	LEU	0	-0.031	-0.029	28.581	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	685	PHE	0	0.038	-0.005	25.472	0.018	0.018	0.000	0.000	0.000	0.000
171	A	686	TYR	0	-0.075	-0.052	30.590	0.012	0.012	0.000	0.000	0.000	0.000
172	A	687	ASN	0	-0.028	-0.008	28.116	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	688	ASP	-1	-0.723	-0.858	30.481	-0.204	-0.204	0.000	0.000	0.000	0.000
174	A	689	TYR	0	-0.023	-0.005	30.381	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	690	ASN	0	-0.008	-0.011	31.679	0.009	0.009	0.000	0.000	0.000	0.000
176	A	691	ILE	0	-0.046	-0.036	30.869	0.017	0.017	0.000	0.000	0.000	0.000
177	A	692	GLU	-1	-0.751	-0.873	27.377	-0.259	-0.259	0.000	0.000	0.000	0.000
178	A	693	ASP	-1	-0.785	-0.859	29.946	-0.150	-0.150	0.000	0.000	0.000	0.000
179	A	694	LEU	0	-0.003	0.016	32.185	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	695	GLY	0	0.018	0.022	35.654	0.012	0.012	0.000	0.000	0.000	0.000
181	A	696	PRO	0	-0.019	-0.019	37.985	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	697	LYS	1	0.807	0.897	35.536	0.199	0.199	0.000	0.000	0.000	0.000
183	A	698	SER	0	0.019	0.003	33.993	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	699	ASN	0	0.000	-0.004	36.079	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	700	ALA	0	0.002	0.016	38.988	0.001	0.001	0.000	0.000	0.000	0.000
186	A	701	VAL	0	0.021	-0.001	34.570	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	702	PHE	0	0.013	0.017	35.066	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	703	ASN	0	-0.033	-0.037	37.080	0.001	0.001	0.000	0.000	0.000	0.000
189	A	704	MET	0	-0.043	0.001	37.751	0.005	0.005	0.000	0.000	0.000	0.000
190	A	705	ILE	0	0.036	0.005	33.805	0.000	0.000	0.000	0.000	0.000	0.000
191	A	706	LYS	1	0.860	0.921	37.916	0.132	0.132	0.000	0.000	0.000	0.000
192	A	707	SER	0	-0.001	0.003	39.650	0.001	0.001	0.000	0.000	0.000	0.000
193	A	708	MET	0	-0.045	-0.032	38.091	0.003	0.003	0.000	0.000	0.000	0.000
194	A	709	LYS	1	0.866	0.942	33.922	0.243	0.243	0.000	0.000	0.000	0.000
195	A	710	GLU	-1	-0.843	-0.905	40.067	-0.133	-0.133	0.000	0.000	0.000	0.000
196	A	711	ARG	1	0.778	0.880	43.495	0.166	0.166	0.000	0.000	0.000	0.000
197	A	712	GLY	0	0.024	0.014	42.352	0.000	0.000	0.000	0.000	0.000	0.000
198	A	713	VAL	0	-0.064	-0.024	39.000	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	714	PRO	0	-0.051	-0.021	36.561	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	715	ILE	0	0.026	0.009	33.938	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	716	ASP	-1	-0.778	-0.843	30.121	-0.306	-0.306	0.000	0.000	0.000	0.000
202	A	717	GLY	0	0.022	0.002	28.753	0.001	0.001	0.000	0.000	0.000	0.000
203	A	718	VAL	0	-0.052	-0.017	28.911	0.015	0.015	0.000	0.000	0.000	0.000
204	A	719	GLY	0	0.022	-0.001	26.850	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	720	PHE	0	0.007	-0.004	25.620	0.030	0.030	0.000	0.000	0.000	0.000
206	A	721	GLN	0	0.055	0.015	25.380	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	722	CYS	0	-0.074	-0.041	23.707	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	723	HIS	1	0.829	0.914	24.877	0.348	0.348	0.000	0.000	0.000	0.000
209	A	724	PHE	0	0.078	0.043	24.228	0.035	0.035	0.000	0.000	0.000	0.000
210	A	725	ILE	0	-0.038	-0.028	27.145	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	726	ASN	0	-0.042	-0.045	24.809	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	727	GLY	0	0.024	0.013	26.048	0.011	0.011	0.000	0.000	0.000	0.000
213	A	728	MET	0	-0.063	-0.022	25.188	0.001	0.001	0.000	0.000	0.000	0.000
214	A	729	SER	0	-0.007	-0.021	27.043	0.010	0.010	0.000	0.000	0.000	0.000
215	A	730	PRO	0	0.033	0.000	27.862	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	731	GLU	-1	-0.828	-0.893	28.926	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	732	TYR	0	-0.067	-0.038	28.853	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	733	LEU	0	0.032	0.020	23.858	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	734	ALA	0	0.040	0.013	27.411	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	735	SER	0	-0.093	-0.049	29.307	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	736	ILE	0	0.038	0.015	25.828	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	737	ASP	-1	-0.817	-0.882	25.799	-0.175	-0.175	0.000	0.000	0.000	0.000
223	A	738	GLN	0	-0.028	-0.033	27.542	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	739	ASN	0	-0.029	-0.007	30.372	0.004	0.004	0.000	0.000	0.000	0.000
225	A	740	ILE	0	-0.010	-0.006	24.433	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	741	LYS	1	0.831	0.885	26.194	0.155	0.155	0.000	0.000	0.000	0.000
227	A	742	ARG	1	0.882	0.938	30.240	0.154	0.154	0.000	0.000	0.000	0.000
228	A	743	TYR	0	-0.012	-0.020	30.234	0.000	0.000	0.000	0.000	0.000	0.000
229	A	744	ALA	0	0.020	0.014	29.093	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	745	GLU	-1	-0.961	-0.974	30.945	-0.130	-0.130	0.000	0.000	0.000	0.000
231	A	746	ILE	0	-0.074	-0.023	34.535	0.008	0.008	0.000	0.000	0.000	0.000
232	A	747	GLY	0	-0.003	0.000	32.802	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	748	VAL	0	-0.086	-0.041	30.649	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	749	ILE	0	0.001	0.014	25.313	0.005	0.005	0.000	0.000	0.000	0.000
235	A	750	VAL	0	-0.023	-0.021	24.973	0.017	0.017	0.000	0.000	0.000	0.000
236	A	751	SER	0	0.001	-0.016	22.610	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	752	PHE	0	-0.007	-0.013	20.273	0.046	0.046	0.000	0.000	0.000	0.000
238	A	753	THR	0	-0.014	-0.030	21.089	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	754	GLU	-1	-0.833	-0.907	22.841	-0.429	-0.429	0.000	0.000	0.000	0.000
240	A	755	ILE	0	-0.006	-0.001	18.762	0.037	0.037	0.000	0.000	0.000	0.000
241	A	756	ASP	-1	-0.848	-0.910	21.578	-0.369	-0.369	0.000	0.000	0.000	0.000
242	A	757	ILE	0	0.019	0.013	20.873	0.032	0.032	0.000	0.000	0.000	0.000
243	A	758	ARG	1	0.838	0.935	23.817	0.226	0.226	0.000	0.000	0.000	0.000
244	A	759	ILE	0	0.012	0.001	23.147	0.023	0.023	0.000	0.000	0.000	0.000
245	A	760	PRO	0	0.017	0.018	27.320	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	761	GLN	0	-0.039	-0.046	29.512	0.010	0.010	0.000	0.000	0.000	0.000
247	A	762	SER	0	-0.034	-0.011	31.478	0.005	0.005	0.000	0.000	0.000	0.000
248	A	763	GLU	-1	-0.846	-0.914	28.274	-0.023	-0.023	0.000	0.000	0.000	0.000
249	A	764	ASN	0	0.023	0.012	27.314	0.008	0.008	0.000	0.000	0.000	0.000
250	A	765	PRO	0	0.050	0.018	24.966	0.008	0.008	0.000	0.000	0.000	0.000
251	A	766	ALA	0	-0.010	0.006	22.638	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	767	THR	0	0.004	-0.017	22.353	0.010	0.010	0.000	0.000	0.000	0.000
253	A	768	ALA	0	0.035	0.021	24.007	0.001	0.001	0.000	0.000	0.000	0.000
254	A	769	PHE	0	0.032	-0.007	19.377	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	770	GLN	0	-0.005	0.002	19.503	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	771	VAL	0	-0.014	0.011	20.657	0.006	0.006	0.000	0.000	0.000	0.000
257	A	772	GLN	0	0.003	-0.009	19.662	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	773	ALA	0	-0.032	-0.017	16.377	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	774	ASN	0	-0.025	-0.027	17.566	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	775	ASN	0	0.008	0.011	19.757	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	776	TYR	0	0.037	-0.020	16.517	-0.051	-0.051	0.000	0.000	0.000	0.000
262	A	777	LYS	1	0.852	0.936	15.179	-0.427	-0.427	0.000	0.000	0.000	0.000
263	A	778	GLU	-1	-0.797	-0.883	17.180	0.001	0.001	0.000	0.000	0.000	0.000
264	A	779	LEU	0	0.006	0.012	19.749	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	780	MET	0	0.000	0.007	12.859	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	781	LYS	1	0.772	0.851	16.867	-0.049	-0.049	0.000	0.000	0.000	0.000
267	A	782	ILE	0	0.013	0.012	18.349	0.003	0.003	0.000	0.000	0.000	0.000
268	A	783	CYS	0	-0.037	-0.003	17.487	-0.025	-0.025	0.000	0.000	0.000	0.000
269	A	784	LEU	0	-0.049	-0.027	13.699	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	785	ALA	0	-0.034	-0.002	17.845	0.040	0.040	0.000	0.000	0.000	0.000
271	A	786	ASN	0	-0.052	-0.032	21.463	0.059	0.059	0.000	0.000	0.000	0.000
272	A	787	PRO	0	0.047	0.017	22.296	-0.039	-0.039	0.000	0.000	0.000	0.000
273	A	788	ASN	0	-0.051	-0.015	23.346	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	789	CYS	0	-0.019	-0.006	21.170	0.000	0.000	0.000	0.000	0.000	0.000
275	A	790	ASN	0	0.014	0.008	18.620	-0.015	-0.015	0.000	0.000	0.000	0.000
276	A	791	THR	0	-0.017	-0.022	17.659	-0.143	-0.143	0.000	0.000	0.000	0.000
277	A	792	PHE	0	0.017	-0.004	15.499	0.091	0.091	0.000	0.000	0.000	0.000
278	A	793	VAL	0	-0.016	-0.013	16.312	-0.171	-0.171	0.000	0.000	0.000	0.000
279	A	794	MET	0	-0.004	0.018	14.097	0.105	0.105	0.000	0.000	0.000	0.000
280	A	795	TRP	0	0.030	0.005	19.441	-0.064	-0.064	0.000	0.000	0.000	0.000
281	A	796	GLY	0	0.031	0.006	20.153	0.068	0.068	0.000	0.000	0.000	0.000
282	A	797	PHE	0	-0.024	-0.018	14.990	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	798	THR	0	-0.002	-0.021	16.447	0.025	0.025	0.000	0.000	0.000	0.000
284	A	799	ASP	-1	-0.758	-0.882	18.723	-0.265	-0.265	0.000	0.000	0.000	0.000
285	A	800	LYS	1	0.795	0.905	21.250	0.419	0.419	0.000	0.000	0.000	0.000
286	A	801	TYR	0	-0.094	-0.073	21.381	0.044	0.044	0.000	0.000	0.000	0.000
287	A	802	THR	0	0.052	0.017	23.159	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	803	TRP	0	0.036	0.002	25.420	0.036	0.036	0.000	0.000	0.000	0.000
289	A	804	ILE	0	-0.013	0.011	26.791	0.030	0.030	0.000	0.000	0.000	0.000
290	A	805	PRO	0	0.011	-0.006	28.360	0.019	0.019	0.000	0.000	0.000	0.000
291	A	806	GLY	0	-0.019	0.000	31.576	0.017	0.017	0.000	0.000	0.000	0.000
292	A	807	THR	0	-0.033	-0.008	32.693	0.005	0.005	0.000	0.000	0.000	0.000
293	A	808	PHE	0	-0.025	-0.015	31.364	0.013	0.013	0.000	0.000	0.000	0.000
294	A	809	PRO	0	0.035	0.026	33.243	0.003	0.003	0.000	0.000	0.000	0.000
295	A	810	GLY	0	0.010	-0.001	34.084	0.011	0.011	0.000	0.000	0.000	0.000
296	A	811	TYR	0	-0.010	-0.004	29.726	0.012	0.012	0.000	0.000	0.000	0.000
297	A	812	GLY	0	0.042	0.013	27.646	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	813	ASN	0	-0.030	-0.006	23.188	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	814	PRO	0	0.056	0.044	22.611	0.016	0.016	0.000	0.000	0.000	0.000
300	A	815	LEU	0	-0.024	0.020	18.576	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	816	ILE	0	0.040	0.013	12.343	0.070	0.070	0.000	0.000	0.000	0.000
302	A	817	TYR	0	0.004	0.009	9.803	0.048	0.048	0.000	0.000	0.000	0.000
303	A	818	ASP	-1	-0.694	-0.828	15.716	-0.158	-0.158	0.000	0.000	0.000	0.000
304	A	819	SER	0	-0.039	-0.028	18.925	-0.059	-0.059	0.000	0.000	0.000	0.000
305	A	820	ASN	0	-0.104	-0.065	19.714	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	821	TYR	0	-0.037	-0.037	15.007	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	822	ASN	0	-0.016	-0.014	14.313	0.005	0.005	0.000	0.000	0.000	0.000
308	A	823	PRO	0	-0.013	-0.013	10.177	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	824	LYS	1	0.775	0.887	12.676	0.418	0.418	0.000	0.000	0.000	0.000
310	A	825	PRO	0	-0.001	-0.019	13.387	-0.042	-0.042	0.000	0.000	0.000	0.000
311	A	826	ALA	0	0.041	0.018	13.767	0.046	0.046	0.000	0.000	0.000	0.000
312	A	827	TYR	0	-0.024	-0.016	6.209	-0.069	-0.069	0.000	0.000	0.000	0.000
313	A	828	ASN	0	-0.004	-0.005	9.030	-0.312	-0.312	0.000	0.000	0.000	0.000
314	A	829	ALA	0	0.024	0.019	10.108	0.043	0.043	0.000	0.000	0.000	0.000
315	A	830	ILE	0	0.022	0.009	11.040	0.024	0.024	0.000	0.000	0.000	0.000
316	A	831	LYS	1	0.899	0.937	3.305	3.492	4.161	0.004	-0.305	-0.368	0.001
317	A	832	GLU	-1	-0.897	-0.946	8.838	0.863	0.863	0.000	0.000	0.000	0.000
318	A	833	ALA	0	-0.025	0.007	11.051	0.053	0.053	0.000	0.000	0.000	0.000
319	A	834	LEU	0	-0.002	0.002	8.863	0.009	0.009	0.000	0.000	0.000	0.000
320	A	835	MET	0	-0.109	-0.038	7.384	0.485	0.485	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:516:ASN)