FMO DATABASE

FMODB ID: 4368N

Calculation Name: 2D2S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D2S

Chain ID: A

ChEMBL ID:

UniProt ID: P38261

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2479399.930753
FMO2-HF: Nuclear repulsion	2391252.860762
FMO2-HF: Total energy	-88147.069991
FMO2-MP2: Total energy	-88406.714904

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:525:ASP)

Summations of interaction energy for fragment #1(A:525: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.
59.04	61.447	-0.023	-1.219	-1.164	0.002

Interaction energy analysis for fragmet #1(A:525:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.976

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	527	SER	0	0.012	0.008	3.820	0.295	2.702	-0.023	-1.219	-1.164	0.002
4	A	528	SER	0	0.037	0.001	6.255	-1.271	-1.271	0.000	0.000	0.000	0.000
5	A	529	THR	0	0.055	0.017	9.915	-0.630	-0.630	0.000	0.000	0.000	0.000
6	A	530	ALA	0	0.022	0.024	7.877	-1.693	-1.693	0.000	0.000	0.000	0.000
7	A	531	GLN	0	-0.012	0.001	8.625	-1.860	-1.860	0.000	0.000	0.000	0.000
8	A	532	ARG	1	0.931	0.948	10.883	-18.832	-18.832	0.000	0.000	0.000	0.000
9	A	533	LEU	0	0.001	-0.007	12.373	-0.894	-0.894	0.000	0.000	0.000	0.000
10	A	534	LYS	1	0.920	0.950	10.213	-23.022	-23.022	0.000	0.000	0.000	0.000
11	A	535	PHE	0	0.003	0.001	13.213	-0.646	-0.646	0.000	0.000	0.000	0.000
12	A	536	LEU	0	-0.005	0.018	16.402	-0.997	-0.997	0.000	0.000	0.000	0.000
13	A	537	ASP	-1	-0.863	-0.925	15.551	15.397	15.397	0.000	0.000	0.000	0.000
14	A	538	GLU	-1	-0.908	-0.942	15.056	18.430	18.430	0.000	0.000	0.000	0.000
15	A	539	GLY	0	0.044	0.013	18.785	-0.747	-0.747	0.000	0.000	0.000	0.000
16	A	540	VAL	0	0.012	-0.021	21.026	-0.709	-0.709	0.000	0.000	0.000	0.000
17	A	541	GLU	-1	-0.761	-0.857	19.654	13.266	13.266	0.000	0.000	0.000	0.000
18	A	542	GLU	-1	-0.955	-0.965	22.980	11.639	11.639	0.000	0.000	0.000	0.000
19	A	543	ILE	0	-0.016	-0.004	24.982	-0.621	-0.621	0.000	0.000	0.000	0.000
20	A	544	ASP	-1	-0.805	-0.863	26.435	10.552	10.552	0.000	0.000	0.000	0.000
21	A	545	ILE	0	-0.073	-0.049	26.067	-0.459	-0.459	0.000	0.000	0.000	0.000
22	A	546	GLU	-1	-0.717	-0.824	29.115	9.498	9.498	0.000	0.000	0.000	0.000
23	A	547	LEU	0	0.013	0.015	31.157	-0.420	-0.420	0.000	0.000	0.000	0.000
24	A	548	ALA	0	-0.044	-0.006	32.061	-0.336	-0.336	0.000	0.000	0.000	0.000
25	A	549	ARG	1	0.735	0.854	29.198	-10.332	-10.332	0.000	0.000	0.000	0.000
26	A	550	LEU	0	-0.034	-0.023	35.570	-0.184	-0.184	0.000	0.000	0.000	0.000
27	A	551	ARG	1	0.869	0.932	32.158	-9.561	-9.561	0.000	0.000	0.000	0.000
28	A	552	PHE	0	0.043	-0.005	34.328	0.261	0.261	0.000	0.000	0.000	0.000
29	A	553	GLU	-1	-0.881	-0.922	35.244	8.431	8.431	0.000	0.000	0.000	0.000
30	A	554	SER	0	-0.025	-0.027	31.433	0.256	0.256	0.000	0.000	0.000	0.000
31	A	555	ALA	0	-0.012	0.005	30.654	0.322	0.322	0.000	0.000	0.000	0.000
32	A	556	VAL	0	0.020	0.005	30.407	0.294	0.294	0.000	0.000	0.000	0.000
33	A	557	GLU	-1	-0.858	-0.923	31.169	9.428	9.428	0.000	0.000	0.000	0.000
34	A	558	THR	0	-0.026	-0.021	25.503	0.389	0.389	0.000	0.000	0.000	0.000
35	A	559	LEU	0	-0.027	-0.012	26.832	0.381	0.381	0.000	0.000	0.000	0.000
36	A	560	LEU	0	0.012	0.014	27.220	0.196	0.196	0.000	0.000	0.000	0.000
37	A	561	ASP	-1	-0.907	-0.923	24.546	12.903	12.903	0.000	0.000	0.000	0.000
38	A	562	ILE	0	-0.039	-0.046	21.291	0.533	0.533	0.000	0.000	0.000	0.000
39	A	563	GLU	-1	-0.800	-0.906	22.929	11.077	11.077	0.000	0.000	0.000	0.000
40	A	564	SER	0	-0.020	-0.008	25.569	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	565	GLN	0	-0.028	-0.023	20.456	1.177	1.177	0.000	0.000	0.000	0.000
42	A	566	LEU	0	-0.075	-0.030	19.417	0.640	0.640	0.000	0.000	0.000	0.000
43	A	567	GLU	-1	-0.934	-0.964	21.849	11.274	11.274	0.000	0.000	0.000	0.000
44	A	568	ASP	-1	-0.897	-0.931	21.581	13.229	13.229	0.000	0.000	0.000	0.000
45	A	569	LEU	0	-0.157	-0.085	16.047	0.726	0.726	0.000	0.000	0.000	0.000
46	A	570	SER	0	-0.081	-0.034	18.053	0.541	0.541	0.000	0.000	0.000	0.000
47	A	578	LEU	0	0.038	0.010	13.946	0.361	0.361	0.000	0.000	0.000	0.000
48	A	579	MET	0	0.008	0.003	13.118	-0.651	-0.651	0.000	0.000	0.000	0.000
49	A	580	LEU	0	0.025	0.009	10.517	-0.571	-0.571	0.000	0.000	0.000	0.000
50	A	581	LEU	0	0.055	0.039	13.873	-0.466	-0.466	0.000	0.000	0.000	0.000
51	A	582	ASN	0	0.011	-0.007	16.892	-0.343	-0.343	0.000	0.000	0.000	0.000
52	A	583	LEU	0	-0.015	-0.007	15.049	-0.619	-0.619	0.000	0.000	0.000	0.000
53	A	584	ILE	0	0.033	0.011	14.786	-0.451	-0.451	0.000	0.000	0.000	0.000
54	A	585	SER	0	0.009	-0.001	18.821	-0.633	-0.633	0.000	0.000	0.000	0.000
55	A	586	LEU	0	-0.026	-0.010	21.492	-0.600	-0.600	0.000	0.000	0.000	0.000
56	A	587	LYS	1	0.746	0.859	18.013	-15.379	-15.379	0.000	0.000	0.000	0.000
57	A	588	ILE	0	0.047	0.026	21.985	-0.348	-0.348	0.000	0.000	0.000	0.000
58	A	589	GLU	-1	-0.877	-0.931	24.889	9.752	9.752	0.000	0.000	0.000	0.000
59	A	590	GLN	0	-0.070	-0.034	25.802	-0.680	-0.680	0.000	0.000	0.000	0.000
60	A	591	ARG	1	0.733	0.819	22.495	-12.265	-12.265	0.000	0.000	0.000	0.000
61	A	592	ARG	1	0.845	0.924	28.361	-10.026	-10.026	0.000	0.000	0.000	0.000
62	A	593	GLU	-1	-0.946	-0.987	30.442	8.219	8.219	0.000	0.000	0.000	0.000
63	A	594	ALA	0	0.009	-0.001	31.052	-0.302	-0.302	0.000	0.000	0.000	0.000
64	A	595	ILE	0	-0.003	-0.008	30.340	-0.314	-0.314	0.000	0.000	0.000	0.000
65	A	596	SER	0	0.039	0.025	34.059	-0.321	-0.321	0.000	0.000	0.000	0.000
66	A	597	SER	0	-0.026	0.012	36.368	-0.373	-0.373	0.000	0.000	0.000	0.000
67	A	598	LYS	1	0.885	0.940	35.770	-8.334	-8.334	0.000	0.000	0.000	0.000
68	A	599	LEU	0	0.062	0.033	37.215	-0.253	-0.253	0.000	0.000	0.000	0.000
69	A	600	SER	0	-0.001	-0.010	40.119	-0.254	-0.254	0.000	0.000	0.000	0.000
70	A	601	GLN	0	-0.021	-0.002	39.716	-0.136	-0.136	0.000	0.000	0.000	0.000
71	A	602	SER	0	-0.047	-0.017	41.843	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	603	ILE	0	0.012	0.002	43.360	-0.174	-0.174	0.000	0.000	0.000	0.000
73	A	604	LEU	0	-0.063	-0.038	45.897	-0.173	-0.173	0.000	0.000	0.000	0.000
74	A	605	SER	0	-0.085	-0.039	46.575	-0.133	-0.133	0.000	0.000	0.000	0.000
75	A	606	SER	0	-0.021	-0.003	48.021	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	607	ASN	0	-0.043	-0.014	49.538	-0.184	-0.184	0.000	0.000	0.000	0.000
77	A	608	GLU	-1	-0.925	-0.974	50.635	6.137	6.137	0.000	0.000	0.000	0.000
78	A	609	ILE	0	0.034	0.005	51.144	0.108	0.108	0.000	0.000	0.000	0.000
79	A	610	VAL	0	0.071	0.026	47.680	0.122	0.122	0.000	0.000	0.000	0.000
80	A	611	HIS	0	-0.027	-0.008	46.450	0.143	0.143	0.000	0.000	0.000	0.000
81	A	612	LEU	0	0.028	0.026	46.167	0.137	0.137	0.000	0.000	0.000	0.000
82	A	613	LYS	1	0.788	0.925	47.102	-6.550	-6.550	0.000	0.000	0.000	0.000
83	A	614	SER	0	0.063	0.028	42.672	0.124	0.124	0.000	0.000	0.000	0.000
84	A	615	GLY	0	0.006	0.021	41.999	0.171	0.171	0.000	0.000	0.000	0.000
85	A	616	THR	0	0.001	-0.036	42.150	0.118	0.118	0.000	0.000	0.000	0.000
86	A	617	GLU	-1	-0.805	-0.911	42.661	7.099	7.099	0.000	0.000	0.000	0.000
87	A	618	ASN	0	-0.033	-0.016	37.951	0.322	0.322	0.000	0.000	0.000	0.000
88	A	619	MET	0	0.004	0.015	38.092	0.257	0.257	0.000	0.000	0.000	0.000
89	A	620	ILE	0	0.003	-0.011	39.505	0.066	0.066	0.000	0.000	0.000	0.000
90	A	621	LYS	1	0.782	0.888	35.845	-8.497	-8.497	0.000	0.000	0.000	0.000
91	A	622	LEU	0	0.028	0.013	33.369	0.222	0.222	0.000	0.000	0.000	0.000
92	A	623	GLY	0	-0.011	-0.004	35.334	0.192	0.192	0.000	0.000	0.000	0.000
93	A	624	LEU	0	-0.057	-0.028	36.331	-0.059	-0.059	0.000	0.000	0.000	0.000
94	A	625	PRO	0	0.043	0.008	40.258	-0.161	-0.161	0.000	0.000	0.000	0.000
95	A	626	GLU	-1	-0.829	-0.902	43.608	6.524	6.524	0.000	0.000	0.000	0.000
96	A	627	GLN	0	0.039	0.025	40.680	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	628	ALA	0	0.034	0.024	43.100	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	629	LEU	0	-0.031	-0.021	44.847	-0.133	-0.133	0.000	0.000	0.000	0.000
99	A	630	ASP	-1	-0.969	-0.994	47.353	6.234	6.234	0.000	0.000	0.000	0.000
100	A	631	LEU	0	-0.002	-0.001	43.851	-0.112	-0.112	0.000	0.000	0.000	0.000
101	A	632	PHE	0	0.009	-0.008	48.063	-0.155	-0.155	0.000	0.000	0.000	0.000
102	A	633	LEU	0	0.015	-0.003	49.652	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	634	GLN	0	0.031	0.042	49.617	-0.167	-0.167	0.000	0.000	0.000	0.000
104	A	635	ASN	0	-0.014	0.010	50.611	-0.188	-0.188	0.000	0.000	0.000	0.000
105	A	636	ARG	1	0.811	0.897	52.661	-5.948	-5.948	0.000	0.000	0.000	0.000
106	A	637	SER	0	-0.004	-0.021	55.623	-0.138	-0.138	0.000	0.000	0.000	0.000
107	A	638	ASN	0	0.014	0.004	53.136	-0.175	-0.175	0.000	0.000	0.000	0.000
108	A	639	PHE	0	0.012	0.010	56.463	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	640	ILE	0	-0.038	-0.034	58.049	-0.117	-0.117	0.000	0.000	0.000	0.000
110	A	641	GLN	0	-0.044	-0.017	59.680	-0.157	-0.157	0.000	0.000	0.000	0.000
111	A	642	ASP	-1	-0.874	-0.941	57.774	5.300	5.300	0.000	0.000	0.000	0.000
112	A	643	LEU	0	-0.052	-0.034	60.890	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	644	ILE	0	-0.061	-0.035	63.662	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	645	LEU	0	-0.017	-0.007	62.842	-0.088	-0.088	0.000	0.000	0.000	0.000
115	A	646	GLN	0	-0.065	0.001	63.501	-0.116	-0.116	0.000	0.000	0.000	0.000
116	A	647	ILE	0	-0.081	-0.050	66.860	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	648	GLY	0	-0.012	-0.011	70.502	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	649	SER	0	-0.046	-0.036	73.711	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	650	VAL	0	-0.023	-0.003	74.418	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	651	ASP	-1	-0.905	-0.924	75.767	4.163	4.163	0.000	0.000	0.000	0.000
121	A	652	ASN	0	0.027	-0.018	78.512	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	653	PRO	0	0.077	0.039	79.253	0.066	0.066	0.000	0.000	0.000	0.000
123	A	654	THR	0	0.018	-0.004	79.062	0.060	0.060	0.000	0.000	0.000	0.000
124	A	655	ASN	0	-0.055	-0.027	77.919	0.003	0.003	0.000	0.000	0.000	0.000
125	A	656	TYR	0	0.062	0.047	70.766	0.044	0.044	0.000	0.000	0.000	0.000
126	A	657	LEU	0	0.062	0.022	73.898	0.067	0.067	0.000	0.000	0.000	0.000
127	A	658	THR	0	-0.028	-0.014	73.778	0.052	0.052	0.000	0.000	0.000	0.000
128	A	659	GLN	0	0.015	0.023	69.355	0.012	0.012	0.000	0.000	0.000	0.000
129	A	660	LEU	0	0.000	-0.008	69.112	0.074	0.074	0.000	0.000	0.000	0.000
130	A	661	ALA	0	0.001	-0.009	68.884	0.074	0.074	0.000	0.000	0.000	0.000
131	A	662	VAL	0	-0.024	-0.020	68.337	0.066	0.066	0.000	0.000	0.000	0.000
132	A	663	ILE	0	0.013	0.022	64.458	0.072	0.072	0.000	0.000	0.000	0.000
133	A	664	ARG	1	0.915	0.940	62.914	-4.857	-4.857	0.000	0.000	0.000	0.000
134	A	665	PHE	0	0.044	0.010	64.100	0.071	0.071	0.000	0.000	0.000	0.000
135	A	666	GLN	0	0.002	0.013	64.838	0.060	0.060	0.000	0.000	0.000	0.000
136	A	667	THR	0	-0.059	-0.032	59.171	0.095	0.095	0.000	0.000	0.000	0.000
137	A	668	ILE	0	-0.001	0.021	59.924	0.098	0.098	0.000	0.000	0.000	0.000
138	A	669	LYS	1	0.804	0.885	60.652	-4.975	-4.975	0.000	0.000	0.000	0.000
139	A	670	LYS	1	0.944	0.982	58.089	-5.258	-5.258	0.000	0.000	0.000	0.000
140	A	671	THR	0	-0.011	-0.021	55.132	0.120	0.120	0.000	0.000	0.000	0.000
141	A	672	VAL	0	-0.004	0.002	55.790	0.109	0.109	0.000	0.000	0.000	0.000
142	A	673	GLU	-1	-0.806	-0.902	56.871	5.244	5.244	0.000	0.000	0.000	0.000
143	A	674	ASP	-1	-0.808	-0.892	53.218	5.883	5.883	0.000	0.000	0.000	0.000
144	A	675	PHE	0	0.002	-0.010	51.467	0.131	0.131	0.000	0.000	0.000	0.000
145	A	676	GLN	0	-0.027	-0.013	52.436	0.067	0.067	0.000	0.000	0.000	0.000
146	A	677	ASP	-1	-0.872	-0.930	51.517	6.384	6.384	0.000	0.000	0.000	0.000
147	A	678	ILE	0	-0.023	-0.005	47.101	0.127	0.127	0.000	0.000	0.000	0.000
148	A	679	PHE	0	-0.006	0.007	46.783	0.145	0.145	0.000	0.000	0.000	0.000
149	A	680	LYS	1	0.857	0.922	48.680	-6.516	-6.516	0.000	0.000	0.000	0.000
150	A	681	GLU	-1	-0.977	-0.997	47.773	6.818	6.818	0.000	0.000	0.000	0.000
151	A	682	LEU	0	0.021	0.022	44.771	0.121	0.121	0.000	0.000	0.000	0.000
152	A	683	GLY	0	-0.014	0.001	47.629	0.084	0.084	0.000	0.000	0.000	0.000
153	A	684	ALA	0	-0.037	-0.028	50.099	-0.089	-0.089	0.000	0.000	0.000	0.000
154	A	685	LYS	1	0.893	0.923	48.240	-6.545	-6.545	0.000	0.000	0.000	0.000
155	A	686	ILE	0	0.066	0.040	46.706	-0.096	-0.096	0.000	0.000	0.000	0.000
156	A	687	SER	0	0.018	-0.001	50.585	-0.064	-0.064	0.000	0.000	0.000	0.000
157	A	688	SER	0	-0.036	-0.021	53.888	-0.079	-0.079	0.000	0.000	0.000	0.000
158	A	689	ILE	0	0.017	0.010	51.140	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	690	LEU	0	-0.006	0.014	54.214	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	691	VAL	0	0.004	-0.010	55.399	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	692	ASP	-1	-0.857	-0.922	56.753	5.415	5.415	0.000	0.000	0.000	0.000
162	A	693	TRP	0	0.038	0.017	56.038	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	694	CYS	0	-0.085	-0.048	58.119	-0.097	-0.097	0.000	0.000	0.000	0.000
164	A	695	SER	0	-0.012	0.001	60.895	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	696	ASP	-1	-0.871	-0.936	59.739	5.120	5.120	0.000	0.000	0.000	0.000
166	A	697	GLU	-1	-0.826	-0.888	60.286	5.059	5.059	0.000	0.000	0.000	0.000
167	A	698	VAL	0	-0.048	-0.026	62.998	-0.099	-0.099	0.000	0.000	0.000	0.000
168	A	699	ASP	-1	-0.859	-0.947	65.364	4.679	4.679	0.000	0.000	0.000	0.000
169	A	700	ASN	0	-0.071	-0.049	61.885	-0.134	-0.134	0.000	0.000	0.000	0.000
170	A	701	HIS	0	0.015	0.016	66.277	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	702	PHE	0	0.047	0.012	68.814	-0.084	-0.084	0.000	0.000	0.000	0.000
172	A	703	LYS	1	0.893	0.945	64.545	-4.921	-4.921	0.000	0.000	0.000	0.000
173	A	704	LEU	0	-0.028	-0.017	67.025	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	705	ILE	0	-0.034	-0.001	71.070	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	706	ASP	-1	-0.825	-0.940	73.499	4.176	4.176	0.000	0.000	0.000	0.000
176	A	707	LYS	1	0.889	0.958	70.733	-4.473	-4.473	0.000	0.000	0.000	0.000
177	A	708	GLN	0	0.092	0.032	73.888	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	709	LEU	0	-0.105	-0.040	77.152	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	710	LEU	0	-0.063	-0.032	76.357	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	711	ASN	0	-0.077	-0.058	79.381	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	712	ASP	-1	-0.874	-0.943	82.241	3.668	3.668	0.000	0.000	0.000	0.000
182	A	713	GLU	-1	-0.947	-0.969	83.643	3.770	3.770	0.000	0.000	0.000	0.000
183	A	714	MET	0	-0.050	0.014	81.862	0.021	0.021	0.000	0.000	0.000	0.000
184	A	715	LEU	0	-0.016	0.006	78.516	0.070	0.070	0.000	0.000	0.000	0.000
185	A	716	SER	0	0.061	0.024	82.032	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	717	PRO	0	0.039	0.009	82.608	0.057	0.057	0.000	0.000	0.000	0.000
187	A	718	GLY	0	-0.050	-0.022	83.558	0.004	0.004	0.000	0.000	0.000	0.000
188	A	719	SER	0	-0.010	-0.008	78.873	0.022	0.022	0.000	0.000	0.000	0.000
189	A	720	ILE	0	0.022	0.020	78.297	0.063	0.063	0.000	0.000	0.000	0.000
190	A	721	LYS	1	0.963	0.978	78.522	-3.759	-3.759	0.000	0.000	0.000	0.000
191	A	722	SER	0	-0.035	0.001	76.638	0.056	0.056	0.000	0.000	0.000	0.000
192	A	723	SER	0	0.073	0.014	74.187	0.065	0.065	0.000	0.000	0.000	0.000
193	A	724	ARG	1	0.862	0.899	73.870	-4.063	-4.063	0.000	0.000	0.000	0.000
194	A	725	LYS	1	0.980	1.005	74.349	-4.199	-4.199	0.000	0.000	0.000	0.000
195	A	726	GLN	0	-0.059	-0.031	70.067	0.072	0.072	0.000	0.000	0.000	0.000
196	A	727	ILE	0	0.012	0.002	70.148	0.067	0.067	0.000	0.000	0.000	0.000
197	A	728	ASP	-1	-0.896	-0.961	70.435	4.350	4.350	0.000	0.000	0.000	0.000
198	A	729	GLY	0	-0.046	-0.026	70.417	0.041	0.041	0.000	0.000	0.000	0.000
199	A	730	LEU	0	0.013	0.011	65.200	0.068	0.068	0.000	0.000	0.000	0.000
200	A	731	LYS	1	0.827	0.922	65.972	-4.403	-4.403	0.000	0.000	0.000	0.000
201	A	732	ALA	0	-0.075	-0.026	66.714	0.032	0.032	0.000	0.000	0.000	0.000
202	A	733	VAL	0	-0.047	-0.019	61.453	0.047	0.047	0.000	0.000	0.000	0.000
203	A	734	GLY	0	0.012	0.010	62.096	0.074	0.074	0.000	0.000	0.000	0.000
204	A	735	LEU	0	-0.010	-0.005	61.310	0.017	0.017	0.000	0.000	0.000	0.000
205	A	736	ASP	-1	-0.836	-0.928	65.375	4.450	4.450	0.000	0.000	0.000	0.000
206	A	737	PHE	0	0.061	0.016	63.378	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	738	VAL	0	-0.018	-0.011	69.359	-0.042	-0.042	0.000	0.000	0.000	0.000
208	A	739	TYR	0	0.039	0.011	67.345	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	740	LYS	1	0.896	0.973	65.947	-4.854	-4.854	0.000	0.000	0.000	0.000
210	A	741	LEU	0	-0.052	0.005	72.176	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	742	ASP	-1	-0.810	-0.908	74.687	4.078	4.078	0.000	0.000	0.000	0.000
212	A	743	GLU	-1	-0.959	-0.977	72.884	4.318	4.318	0.000	0.000	0.000	0.000
213	A	744	PHE	0	0.010	0.002	74.448	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	745	ILE	0	-0.025	-0.025	76.576	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	746	LYS	1	0.941	0.975	78.952	-4.094	-4.094	0.000	0.000	0.000	0.000
216	A	747	LYS	1	0.846	0.930	75.636	-4.237	-4.237	0.000	0.000	0.000	0.000
217	A	748	ASN	0	-0.018	-0.003	77.894	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	749	SER	0	0.016	0.008	82.078	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	750	ASP	-1	-0.932	-0.977	85.166	3.645	3.645	0.000	0.000	0.000	0.000
220	A	751	LYS	1	0.842	0.938	80.550	-3.961	-3.961	0.000	0.000	0.000	0.000
221	A	752	ILE	0	0.019	0.021	81.582	0.039	0.039	0.000	0.000	0.000	0.000
222	A	753	ARG	1	0.969	0.987	85.163	-3.448	-3.448	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:525:ASP)