FMO DATABASE

FMODB ID: 1NM5Z

Calculation Name: 5HPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HPL

Chain ID: A

ChEMBL ID:

UniProt ID: P62987

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	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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6505247.167329
FMO2-HF: Nuclear repulsion	6352313.284622
FMO2-HF: Total energy	-152933.882707
FMO2-MP2: Total energy	-153380.769301

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:434:ASP)

Summations of interaction energy for fragment #1(A:434: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.
-31.343	-29.106	23.048	-12.161	-13.122	0.139

Interaction energy analysis for fragmet #1(A:434:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.808 / q_NPA : -0.912

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	436	ARG	1	0.814	0.863	3.890	-37.440	-36.021	-0.004	-0.562	-0.853	0.001
4	A	437	ARG	1	0.861	0.928	1.680	-122.062	-122.787	17.377	-9.136	-7.516	0.108
5	A	438	LYS	1	0.822	0.908	2.287	-74.976	-73.929	5.674	-2.272	-4.449	0.031
6	A	439	VAL	0	0.018	0.016	5.305	-7.696	-7.616	-0.001	-0.008	-0.071	0.000
7	A	440	ILE	0	-0.021	-0.014	7.839	-4.128	-4.128	0.000	0.000	0.000	0.000
8	A	441	TYR	0	0.018	0.017	7.527	-3.680	-3.680	0.000	0.000	0.000	0.000
9	A	442	PHE	0	0.052	0.024	9.159	-3.762	-3.762	0.000	0.000	0.000	0.000
10	A	443	ARG	1	0.773	0.863	10.968	-23.904	-23.904	0.000	0.000	0.000	0.000
11	A	444	SER	0	-0.048	-0.029	12.650	-2.229	-2.229	0.000	0.000	0.000	0.000
12	A	445	GLN	0	-0.028	-0.001	11.914	-2.757	-2.757	0.000	0.000	0.000	0.000
13	A	446	PRO	0	-0.020	-0.023	15.643	-1.084	-1.084	0.000	0.000	0.000	0.000
14	A	447	ALA	0	0.014	0.013	17.867	-1.007	-1.007	0.000	0.000	0.000	0.000
15	A	448	LEU	0	0.039	0.025	14.809	-0.499	-0.499	0.000	0.000	0.000	0.000
16	A	449	ARG	1	0.816	0.920	18.559	-14.471	-14.471	0.000	0.000	0.000	0.000
17	A	450	ILE	0	-0.023	-0.007	21.260	-0.436	-0.436	0.000	0.000	0.000	0.000
18	A	451	LEU	0	0.003	0.010	24.110	-0.237	-0.237	0.000	0.000	0.000	0.000
19	A	452	PRO	0	-0.005	-0.007	27.165	-0.177	-0.177	0.000	0.000	0.000	0.000
20	A	453	GLY	0	0.030	0.012	30.489	-0.228	-0.228	0.000	0.000	0.000	0.000
21	A	454	GLN	0	-0.026	-0.028	31.588	0.173	0.173	0.000	0.000	0.000	0.000
22	A	455	CYS	0	-0.025	0.006	30.295	-0.141	-0.141	0.000	0.000	0.000	0.000
23	A	456	HIS	0	-0.022	-0.029	32.325	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	457	ILE	0	0.015	0.013	30.907	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	458	LYS	1	0.920	0.958	35.172	-7.779	-7.779	0.000	0.000	0.000	0.000
26	A	459	VAL	0	0.044	0.017	35.161	0.016	0.016	0.000	0.000	0.000	0.000
27	A	460	ARG	1	0.773	0.847	38.347	-7.577	-7.577	0.000	0.000	0.000	0.000
28	A	461	ARG	1	0.759	0.812	35.307	-8.498	-8.498	0.000	0.000	0.000	0.000
29	A	462	LYS	1	0.913	0.947	38.124	-6.865	-6.865	0.000	0.000	0.000	0.000
30	A	463	ASN	0	-0.018	-0.019	39.835	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	464	ILE	0	0.023	0.019	32.458	0.047	0.047	0.000	0.000	0.000	0.000
32	A	465	PHE	0	0.055	0.025	33.170	0.209	0.209	0.000	0.000	0.000	0.000
33	A	466	GLU	-1	-0.773	-0.856	35.387	7.546	7.546	0.000	0.000	0.000	0.000
34	A	467	ASP	-1	-0.777	-0.860	38.124	7.856	7.856	0.000	0.000	0.000	0.000
35	A	468	ALA	0	0.007	-0.008	32.659	0.073	0.073	0.000	0.000	0.000	0.000
36	A	469	TYR	0	0.028	0.019	33.920	0.253	0.253	0.000	0.000	0.000	0.000
37	A	470	GLN	0	0.018	0.002	35.096	0.043	0.043	0.000	0.000	0.000	0.000
38	A	471	GLU	-1	-0.817	-0.884	35.098	8.596	8.596	0.000	0.000	0.000	0.000
39	A	472	ILE	0	-0.032	-0.010	29.254	0.141	0.141	0.000	0.000	0.000	0.000
40	A	473	MET	0	0.036	0.037	32.115	0.373	0.373	0.000	0.000	0.000	0.000
41	A	474	ARG	1	0.752	0.874	34.167	-8.731	-8.731	0.000	0.000	0.000	0.000
42	A	475	GLN	0	-0.046	-0.031	32.538	-0.039	-0.039	0.000	0.000	0.000	0.000
43	A	476	THR	0	0.014	-0.003	31.776	0.231	0.231	0.000	0.000	0.000	0.000
44	A	477	PRO	0	0.061	0.016	26.550	0.078	0.078	0.000	0.000	0.000	0.000
45	A	478	GLU	-1	-0.830	-0.920	26.956	12.042	12.042	0.000	0.000	0.000	0.000
46	A	479	ASP	-1	-0.833	-0.904	28.803	9.624	9.624	0.000	0.000	0.000	0.000
47	A	480	LEU	0	0.027	0.014	27.347	0.118	0.118	0.000	0.000	0.000	0.000
48	A	481	LYS	1	0.878	0.958	23.235	-12.578	-12.578	0.000	0.000	0.000	0.000
49	A	482	LYS	1	0.780	0.922	25.745	-9.539	-9.539	0.000	0.000	0.000	0.000
50	A	483	ARG	1	0.888	0.911	27.712	-10.323	-10.323	0.000	0.000	0.000	0.000
51	A	484	LEU	0	0.008	0.015	26.654	-0.406	-0.406	0.000	0.000	0.000	0.000
52	A	485	MET	0	-0.070	0.001	29.224	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	486	ILE	0	0.047	0.018	29.062	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	487	LYS	1	0.784	0.887	33.367	-7.902	-7.902	0.000	0.000	0.000	0.000
55	A	488	PHE	0	0.099	0.062	33.309	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	489	ASP	-1	-0.878	-0.948	38.137	7.590	7.590	0.000	0.000	0.000	0.000
57	A	490	GLY	0	-0.050	-0.024	41.889	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	491	GLU	-1	-0.841	-0.883	38.521	8.090	8.090	0.000	0.000	0.000	0.000
59	A	492	GLU	-1	-0.940	-0.981	40.449	7.551	7.551	0.000	0.000	0.000	0.000
60	A	493	GLY	0	0.012	-0.020	36.414	0.134	0.134	0.000	0.000	0.000	0.000
61	A	494	LEU	0	-0.017	0.005	35.312	0.217	0.217	0.000	0.000	0.000	0.000
62	A	495	ASP	-1	-0.786	-0.894	30.665	10.604	10.604	0.000	0.000	0.000	0.000
63	A	496	TYR	0	0.041	-0.005	30.967	0.141	0.141	0.000	0.000	0.000	0.000
64	A	497	GLY	0	-0.003	0.005	27.531	0.322	0.322	0.000	0.000	0.000	0.000
65	A	498	GLY	0	-0.016	0.002	27.820	0.326	0.326	0.000	0.000	0.000	0.000
66	A	499	VAL	0	0.020	0.020	30.021	0.097	0.097	0.000	0.000	0.000	0.000
67	A	500	SER	0	-0.043	-0.006	26.568	0.261	0.261	0.000	0.000	0.000	0.000
68	A	501	ARG	1	0.889	0.920	24.512	-11.296	-11.296	0.000	0.000	0.000	0.000
69	A	502	GLU	-1	-0.787	-0.864	26.707	9.366	9.366	0.000	0.000	0.000	0.000
70	A	503	PHE	0	0.007	0.006	28.510	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	504	PHE	0	0.035	0.009	24.665	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	505	PHE	0	0.038	0.045	25.623	0.085	0.085	0.000	0.000	0.000	0.000
73	A	506	LEU	0	-0.018	-0.012	27.157	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	507	LEU	0	-0.001	0.005	29.136	-0.158	-0.158	0.000	0.000	0.000	0.000
75	A	508	SER	0	-0.023	-0.035	25.396	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	509	HIS	1	0.804	0.878	26.848	-10.930	-10.930	0.000	0.000	0.000	0.000
77	A	510	GLU	-1	-0.827	-0.893	29.647	8.631	8.631	0.000	0.000	0.000	0.000
78	A	511	MET	0	-0.073	-0.019	26.271	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	512	PHE	0	-0.002	-0.010	24.384	0.173	0.173	0.000	0.000	0.000	0.000
80	A	513	ASN	0	-0.014	0.004	29.326	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	514	PRO	0	0.054	0.015	31.651	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	515	PHE	0	-0.029	-0.002	33.783	-0.188	-0.188	0.000	0.000	0.000	0.000
83	A	516	TYR	0	-0.090	-0.058	34.338	-0.295	-0.295	0.000	0.000	0.000	0.000
84	A	517	CYS	0	-0.042	-0.016	34.964	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	518	LEU	0	0.007	0.008	31.327	0.073	0.073	0.000	0.000	0.000	0.000
86	A	519	PHE	0	0.009	-0.024	24.677	0.315	0.315	0.000	0.000	0.000	0.000
87	A	520	GLU	-1	-0.838	-0.912	29.217	9.191	9.191	0.000	0.000	0.000	0.000
88	A	521	TYR	0	0.003	-0.003	27.992	0.247	0.247	0.000	0.000	0.000	0.000
89	A	522	SER	0	-0.004	-0.010	24.482	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	523	ALA	0	-0.031	-0.012	26.424	-0.368	-0.368	0.000	0.000	0.000	0.000
91	A	524	TYR	0	0.010	0.002	20.084	-0.112	-0.112	0.000	0.000	0.000	0.000
92	A	525	ASP	-1	-0.754	-0.818	23.650	11.981	11.981	0.000	0.000	0.000	0.000
93	A	526	ASN	0	-0.015	-0.014	27.119	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	527	TYR	0	-0.036	-0.039	22.975	-0.348	-0.348	0.000	0.000	0.000	0.000
95	A	528	THR	0	-0.066	-0.037	20.983	0.505	0.505	0.000	0.000	0.000	0.000
96	A	529	ILE	0	-0.063	-0.027	23.217	-0.528	-0.528	0.000	0.000	0.000	0.000
97	A	530	GLN	0	-0.018	-0.015	23.711	0.742	0.742	0.000	0.000	0.000	0.000
98	A	531	ILE	0	-0.016	-0.009	25.282	-0.246	-0.246	0.000	0.000	0.000	0.000
99	A	532	ASN	0	-0.023	-0.016	27.993	-0.201	-0.201	0.000	0.000	0.000	0.000
100	A	533	PRO	0	0.002	-0.001	31.635	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	534	ASN	0	0.008	-0.004	33.320	-0.291	-0.291	0.000	0.000	0.000	0.000
102	A	535	SER	0	0.013	-0.002	33.626	-0.192	-0.192	0.000	0.000	0.000	0.000
103	A	536	GLY	0	-0.043	-0.020	35.762	-0.102	-0.102	0.000	0.000	0.000	0.000
104	A	537	ILE	0	-0.040	-0.016	38.524	-0.230	-0.230	0.000	0.000	0.000	0.000
105	A	538	ASN	0	-0.030	0.003	38.050	-0.380	-0.380	0.000	0.000	0.000	0.000
106	A	539	PRO	0	0.029	0.003	38.998	0.227	0.227	0.000	0.000	0.000	0.000
107	A	540	GLU	-1	-0.911	-0.967	39.086	7.781	7.781	0.000	0.000	0.000	0.000
108	A	541	HIS	0	0.051	0.038	34.818	0.470	0.470	0.000	0.000	0.000	0.000
109	A	542	LEU	0	0.006	0.019	32.840	0.323	0.323	0.000	0.000	0.000	0.000
110	A	543	ASN	0	0.003	-0.009	32.249	0.484	0.484	0.000	0.000	0.000	0.000
111	A	544	TYR	0	-0.006	0.004	32.786	0.237	0.237	0.000	0.000	0.000	0.000
112	A	545	PHE	0	0.035	0.017	28.394	0.311	0.311	0.000	0.000	0.000	0.000
113	A	546	LYS	1	0.802	0.904	28.124	-10.296	-10.296	0.000	0.000	0.000	0.000
114	A	547	PHE	0	0.005	-0.013	28.245	0.368	0.368	0.000	0.000	0.000	0.000
115	A	548	ILE	0	0.017	-0.007	25.742	0.333	0.333	0.000	0.000	0.000	0.000
116	A	549	GLY	0	0.027	0.019	24.177	0.494	0.494	0.000	0.000	0.000	0.000
117	A	550	ARG	1	0.734	0.826	23.774	-10.089	-10.089	0.000	0.000	0.000	0.000
118	A	551	VAL	0	-0.045	-0.024	25.062	0.374	0.374	0.000	0.000	0.000	0.000
119	A	552	VAL	0	0.046	0.021	20.009	0.365	0.365	0.000	0.000	0.000	0.000
120	A	553	GLY	0	0.045	0.023	20.301	0.776	0.776	0.000	0.000	0.000	0.000
121	A	554	LEU	0	-0.059	-0.028	20.904	0.537	0.537	0.000	0.000	0.000	0.000
122	A	555	GLY	0	0.021	0.008	22.244	0.094	0.094	0.000	0.000	0.000	0.000
123	A	556	VAL	0	0.076	0.045	15.804	0.479	0.479	0.000	0.000	0.000	0.000
124	A	557	PHE	0	0.007	0.019	18.016	0.755	0.755	0.000	0.000	0.000	0.000
125	A	558	HIS	1	0.731	0.856	19.642	-12.832	-12.832	0.000	0.000	0.000	0.000
126	A	559	ARG	1	0.898	0.949	17.253	-18.559	-18.559	0.000	0.000	0.000	0.000
127	A	560	ARG	1	0.837	0.913	19.076	-13.863	-13.863	0.000	0.000	0.000	0.000
128	A	561	PHE	0	0.021	0.036	14.587	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	562	LEU	0	-0.031	-0.017	19.500	-0.887	-0.887	0.000	0.000	0.000	0.000
130	A	563	ASP	-1	-0.821	-0.867	20.521	12.707	12.707	0.000	0.000	0.000	0.000
131	A	564	ALA	0	-0.006	-0.013	20.654	-0.555	-0.555	0.000	0.000	0.000	0.000
132	A	565	PHE	0	-0.006	0.019	16.473	0.623	0.623	0.000	0.000	0.000	0.000
133	A	566	PHE	0	0.019	0.000	19.023	-0.705	-0.705	0.000	0.000	0.000	0.000
134	A	567	VAL	0	0.071	0.033	19.211	0.497	0.497	0.000	0.000	0.000	0.000
135	A	568	GLY	0	0.020	0.003	17.201	0.393	0.393	0.000	0.000	0.000	0.000
136	A	569	ALA	0	0.034	0.016	17.547	0.674	0.674	0.000	0.000	0.000	0.000
137	A	570	LEU	0	0.027	0.020	19.808	0.187	0.187	0.000	0.000	0.000	0.000
138	A	571	TYR	0	0.000	-0.020	14.491	0.374	0.374	0.000	0.000	0.000	0.000
139	A	572	LYS	1	0.832	0.897	15.553	-15.547	-15.547	0.000	0.000	0.000	0.000
140	A	573	MET	0	-0.015	0.013	16.546	0.305	0.305	0.000	0.000	0.000	0.000
141	A	574	MET	0	-0.032	-0.025	16.857	-0.129	-0.129	0.000	0.000	0.000	0.000
142	A	575	LEU	0	-0.051	0.000	11.528	0.566	0.566	0.000	0.000	0.000	0.000
143	A	576	ARG	1	0.792	0.880	15.163	-16.232	-16.232	0.000	0.000	0.000	0.000
144	A	577	LYS	1	0.828	0.907	11.606	-22.705	-22.705	0.000	0.000	0.000	0.000
145	A	578	LYS	1	0.851	0.923	17.273	-13.270	-13.270	0.000	0.000	0.000	0.000
146	A	579	VAL	0	0.036	0.029	19.075	0.702	0.702	0.000	0.000	0.000	0.000
147	A	580	VAL	0	-0.042	-0.032	20.390	-0.418	-0.418	0.000	0.000	0.000	0.000
148	A	581	LEU	0	0.073	0.036	23.153	0.098	0.098	0.000	0.000	0.000	0.000
149	A	582	GLN	0	0.056	0.010	21.508	-0.142	-0.142	0.000	0.000	0.000	0.000
150	A	583	ASP	-1	-0.790	-0.880	19.398	15.189	15.189	0.000	0.000	0.000	0.000
151	A	584	MET	0	-0.018	0.006	22.242	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	585	GLU	-1	-0.819	-0.869	23.735	11.319	11.319	0.000	0.000	0.000	0.000
153	A	586	GLY	0	0.048	-0.004	23.228	-0.205	-0.205	0.000	0.000	0.000	0.000
154	A	587	VAL	0	-0.081	-0.023	24.108	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	588	ASP	-1	-0.821	-0.927	26.560	9.060	9.060	0.000	0.000	0.000	0.000
156	A	589	ALA	0	0.089	0.043	28.733	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	590	GLU	-1	-0.926	-0.952	29.889	8.209	8.209	0.000	0.000	0.000	0.000
158	A	591	VAL	0	0.041	0.035	31.708	-0.162	-0.162	0.000	0.000	0.000	0.000
159	A	592	TYR	0	-0.067	-0.059	25.231	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	593	ASN	0	-0.010	-0.010	30.421	0.135	0.135	0.000	0.000	0.000	0.000
161	A	594	SER	0	-0.017	-0.015	32.731	-0.235	-0.235	0.000	0.000	0.000	0.000
162	A	595	LEU	0	-0.012	-0.013	31.163	-0.138	-0.138	0.000	0.000	0.000	0.000
163	A	596	ASN	0	-0.031	-0.017	28.641	0.104	0.104	0.000	0.000	0.000	0.000
164	A	597	TRP	0	0.025	0.014	32.406	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	598	MET	0	-0.001	0.001	35.954	-0.134	-0.134	0.000	0.000	0.000	0.000
166	A	599	LEU	0	-0.075	-0.027	30.609	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	600	GLU	-1	-0.975	-0.983	32.269	9.140	9.140	0.000	0.000	0.000	0.000
168	A	601	ASN	0	-0.109	-0.052	36.001	-0.313	-0.313	0.000	0.000	0.000	0.000
169	A	602	SER	0	-0.088	-0.062	39.769	0.009	0.009	0.000	0.000	0.000	0.000
170	A	603	ILE	0	0.040	-0.006	40.313	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	604	ASP	-1	-0.801	-0.889	43.510	6.802	6.802	0.000	0.000	0.000	0.000
172	A	605	GLY	0	-0.054	-0.022	46.618	-0.104	-0.104	0.000	0.000	0.000	0.000
173	A	606	VAL	0	-0.094	-0.041	45.262	-0.112	-0.112	0.000	0.000	0.000	0.000
174	A	607	LEU	0	-0.035	-0.029	41.632	0.019	0.019	0.000	0.000	0.000	0.000
175	A	608	ASP	-1	-0.952	-0.953	45.857	6.377	6.377	0.000	0.000	0.000	0.000
176	A	609	LEU	0	0.033	0.000	40.497	0.130	0.130	0.000	0.000	0.000	0.000
177	A	610	THR	0	0.038	0.015	43.364	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	611	PHE	0	-0.013	-0.004	37.414	0.238	0.238	0.000	0.000	0.000	0.000
179	A	612	SER	0	-0.072	-0.040	40.085	0.027	0.027	0.000	0.000	0.000	0.000
180	A	613	ALA	0	0.021	0.017	37.089	0.093	0.093	0.000	0.000	0.000	0.000
181	A	614	ASP	-1	-0.841	-0.909	39.064	7.150	7.150	0.000	0.000	0.000	0.000
182	A	615	ASP	-1	-0.846	-0.920	37.392	8.641	8.641	0.000	0.000	0.000	0.000
183	A	616	GLU	-1	-0.839	-0.914	38.762	7.242	7.242	0.000	0.000	0.000	0.000
184	A	617	ARG	1	0.770	0.852	38.887	-7.060	-7.060	0.000	0.000	0.000	0.000
185	A	618	PHE	0	-0.029	-0.018	39.319	-0.123	-0.123	0.000	0.000	0.000	0.000
186	A	619	GLY	0	-0.031	-0.017	43.027	-0.195	-0.195	0.000	0.000	0.000	0.000
187	A	620	GLU	-1	-0.888	-0.902	45.148	6.742	6.742	0.000	0.000	0.000	0.000
188	A	621	VAL	0	0.016	0.002	42.784	0.174	0.174	0.000	0.000	0.000	0.000
189	A	622	VAL	0	-0.039	-0.016	42.021	-0.179	-0.179	0.000	0.000	0.000	0.000
190	A	623	THR	0	0.011	0.003	42.048	0.130	0.130	0.000	0.000	0.000	0.000
191	A	624	VAL	0	-0.034	-0.011	37.930	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	625	ASP	-1	-0.824	-0.901	40.244	7.294	7.294	0.000	0.000	0.000	0.000
193	A	626	LEU	0	-0.016	-0.004	34.790	0.177	0.177	0.000	0.000	0.000	0.000
194	A	627	LYS	1	0.819	0.897	36.478	-7.752	-7.752	0.000	0.000	0.000	0.000
195	A	628	PRO	0	-0.015	-0.031	39.063	-0.157	-0.157	0.000	0.000	0.000	0.000
196	A	629	ASP	-1	-0.867	-0.931	42.375	6.591	6.591	0.000	0.000	0.000	0.000
197	A	630	GLY	0	0.042	0.029	41.882	-0.087	-0.087	0.000	0.000	0.000	0.000
198	A	631	ARG	1	0.802	0.875	42.793	-7.048	-7.048	0.000	0.000	0.000	0.000
199	A	632	ASN	0	-0.075	-0.044	45.031	-0.164	-0.164	0.000	0.000	0.000	0.000
200	A	633	ILE	0	-0.076	-0.022	43.325	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	634	GLU	-1	-0.896	-0.950	44.229	6.631	6.631	0.000	0.000	0.000	0.000
202	A	635	VAL	0	-0.038	-0.018	39.798	0.143	0.143	0.000	0.000	0.000	0.000
203	A	636	THR	0	0.049	0.021	42.304	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	637	ASP	-1	-0.761	-0.873	40.982	7.610	7.610	0.000	0.000	0.000	0.000
205	A	638	GLY	0	-0.072	-0.028	40.301	0.170	0.170	0.000	0.000	0.000	0.000
206	A	639	ASN	0	-0.053	-0.037	39.306	0.212	0.212	0.000	0.000	0.000	0.000
207	A	640	LYS	1	0.879	0.943	37.030	-7.756	-7.756	0.000	0.000	0.000	0.000
208	A	641	LYS	1	0.947	0.966	33.306	-8.799	-8.799	0.000	0.000	0.000	0.000
209	A	642	GLU	-1	-0.845	-0.894	32.931	8.607	8.607	0.000	0.000	0.000	0.000
210	A	643	TYR	0	-0.002	0.000	33.876	0.266	0.266	0.000	0.000	0.000	0.000
211	A	644	VAL	0	0.069	0.034	30.451	0.149	0.149	0.000	0.000	0.000	0.000
212	A	645	GLU	-1	-0.906	-0.939	26.831	11.647	11.647	0.000	0.000	0.000	0.000
213	A	646	LEU	0	-0.038	-0.019	29.699	0.282	0.282	0.000	0.000	0.000	0.000
214	A	647	TYR	0	0.069	0.026	31.850	0.184	0.184	0.000	0.000	0.000	0.000
215	A	648	THR	0	-0.057	-0.047	26.115	0.195	0.195	0.000	0.000	0.000	0.000
216	A	649	GLN	0	-0.059	-0.038	24.770	0.533	0.533	0.000	0.000	0.000	0.000
217	A	650	TRP	0	0.049	0.031	28.258	0.205	0.205	0.000	0.000	0.000	0.000
218	A	651	ARG	1	0.790	0.879	29.258	-10.065	-10.065	0.000	0.000	0.000	0.000
219	A	652	ILE	0	-0.034	-0.016	23.821	0.133	0.133	0.000	0.000	0.000	0.000
220	A	653	VAL	0	0.004	-0.010	24.266	0.363	0.363	0.000	0.000	0.000	0.000
221	A	654	ASP	-1	-0.900	-0.949	26.814	10.244	10.244	0.000	0.000	0.000	0.000
222	A	655	ARG	1	0.837	0.907	30.374	-9.086	-9.086	0.000	0.000	0.000	0.000
223	A	656	VAL	0	0.023	0.015	26.893	-0.139	-0.139	0.000	0.000	0.000	0.000
224	A	657	GLN	0	-0.020	-0.018	26.017	0.352	0.352	0.000	0.000	0.000	0.000
225	A	658	GLU	-1	-0.958	-0.976	29.071	9.112	9.112	0.000	0.000	0.000	0.000
226	A	659	GLN	0	0.055	0.025	29.627	0.292	0.292	0.000	0.000	0.000	0.000
227	A	660	PHE	0	0.024	0.007	21.165	0.290	0.290	0.000	0.000	0.000	0.000
228	A	661	LYS	1	0.915	0.955	25.354	-10.417	-10.417	0.000	0.000	0.000	0.000
229	A	662	ALA	0	0.006	0.010	26.801	0.206	0.206	0.000	0.000	0.000	0.000
230	A	663	PHE	0	0.003	-0.003	20.987	0.124	0.124	0.000	0.000	0.000	0.000
231	A	664	MET	0	-0.011	0.001	18.578	0.413	0.413	0.000	0.000	0.000	0.000
232	A	665	ASP	-1	-0.850	-0.903	23.061	11.409	11.409	0.000	0.000	0.000	0.000
233	A	666	GLY	0	-0.004	-0.003	25.216	0.116	0.116	0.000	0.000	0.000	0.000
234	A	667	PHE	0	0.006	0.004	16.336	0.266	0.266	0.000	0.000	0.000	0.000
235	A	668	ASN	0	-0.039	-0.040	18.846	0.027	0.027	0.000	0.000	0.000	0.000
236	A	669	GLU	-1	-0.794	-0.858	21.460	11.103	11.103	0.000	0.000	0.000	0.000
237	A	670	LEU	0	-0.079	-0.060	22.056	-0.221	-0.221	0.000	0.000	0.000	0.000
238	A	671	ILE	0	-0.050	-0.018	15.796	0.634	0.634	0.000	0.000	0.000	0.000
239	A	672	PRO	0	-0.002	0.004	16.951	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	673	GLU	-1	-0.714	-0.844	15.850	18.806	18.806	0.000	0.000	0.000	0.000
241	A	674	ASP	-1	-0.928	-0.963	14.768	19.608	19.608	0.000	0.000	0.000	0.000
242	A	675	LEU	0	-0.061	-0.030	12.132	1.812	1.812	0.000	0.000	0.000	0.000
243	A	676	VAL	0	0.012	-0.001	11.044	2.486	2.486	0.000	0.000	0.000	0.000
244	A	677	THR	0	-0.015	-0.026	10.816	2.136	2.136	0.000	0.000	0.000	0.000
245	A	678	VAL	0	-0.055	-0.004	5.466	1.473	1.473	0.000	0.000	0.000	0.000
246	A	679	PHE	0	-0.059	-0.041	5.948	7.995	7.995	0.000	0.000	0.000	0.000
247	A	680	ASP	-1	-0.790	-0.895	6.074	31.271	31.271	0.000	0.000	0.000	0.000
248	A	681	GLU	-1	-0.747	-0.898	8.452	21.981	21.981	0.000	0.000	0.000	0.000
249	A	682	ARG	1	0.816	0.918	8.414	-24.711	-24.711	0.000	0.000	0.000	0.000
250	A	683	GLU	-1	-0.783	-0.895	3.777	48.822	49.105	0.004	-0.169	-0.118	-0.001
251	A	684	LEU	0	-0.019	-0.006	8.599	-0.755	-0.755	0.000	0.000	0.000	0.000
252	A	685	GLU	-1	-0.671	-0.767	11.818	16.323	16.323	0.000	0.000	0.000	0.000
253	A	686	LEU	0	-0.006	0.003	7.998	-0.744	-0.744	0.000	0.000	0.000	0.000
254	A	687	LEU	0	-0.108	-0.045	11.210	-0.573	-0.573	0.000	0.000	0.000	0.000
255	A	688	ILE	0	-0.004	-0.006	12.751	-1.034	-1.034	0.000	0.000	0.000	0.000
256	A	689	GLY	0	0.029	0.010	15.556	-1.040	-1.040	0.000	0.000	0.000	0.000
257	A	690	GLY	0	-0.057	-0.024	14.291	-0.779	-0.779	0.000	0.000	0.000	0.000
258	A	691	ILE	0	-0.023	-0.029	9.235	0.764	0.764	0.000	0.000	0.000	0.000
259	A	692	ALA	0	0.000	0.009	13.700	-0.527	-0.527	0.000	0.000	0.000	0.000
260	A	693	GLU	-1	-0.879	-0.932	15.885	15.983	15.983	0.000	0.000	0.000	0.000
261	A	694	ILE	0	-0.027	-0.018	15.382	-0.539	-0.539	0.000	0.000	0.000	0.000
262	A	695	ASP	-1	-0.846	-0.916	19.289	11.074	11.074	0.000	0.000	0.000	0.000
263	A	696	ILE	0	0.034	-0.004	18.374	-0.158	-0.158	0.000	0.000	0.000	0.000
264	A	697	GLU	-1	-0.812	-0.903	22.275	9.670	9.670	0.000	0.000	0.000	0.000
265	A	698	ASP	-1	-0.856	-0.924	25.351	10.139	10.139	0.000	0.000	0.000	0.000
266	A	699	TRP	0	-0.003	-0.005	16.618	0.031	0.031	0.000	0.000	0.000	0.000
267	A	700	LYS	1	0.836	0.937	24.225	-10.520	-10.520	0.000	0.000	0.000	0.000
268	A	701	LYS	1	0.842	0.921	26.392	-9.851	-9.851	0.000	0.000	0.000	0.000
269	A	702	HIS	0	-0.096	-0.054	27.544	-0.697	-0.697	0.000	0.000	0.000	0.000
270	A	703	THR	0	-0.023	-0.015	25.382	0.344	0.344	0.000	0.000	0.000	0.000
271	A	704	ASP	-1	-0.886	-0.920	27.575	8.707	8.707	0.000	0.000	0.000	0.000
272	A	705	TYR	0	-0.022	-0.049	26.888	0.417	0.417	0.000	0.000	0.000	0.000
273	A	706	ARG	1	0.856	0.911	30.421	-9.038	-9.038	0.000	0.000	0.000	0.000
274	A	707	GLY	0	-0.008	-0.008	31.438	0.171	0.171	0.000	0.000	0.000	0.000
275	A	708	TYR	0	-0.025	-0.032	27.102	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	709	GLN	0	-0.069	-0.042	32.046	-0.344	-0.344	0.000	0.000	0.000	0.000
277	A	710	GLU	-1	-0.806	-0.890	28.818	9.973	9.973	0.000	0.000	0.000	0.000
278	A	711	SER	0	-0.038	-0.015	30.310	0.132	0.132	0.000	0.000	0.000	0.000
279	A	712	ASP	-1	-0.802	-0.888	30.598	8.689	8.689	0.000	0.000	0.000	0.000
280	A	713	GLU	-1	-0.903	-0.958	28.258	9.864	9.864	0.000	0.000	0.000	0.000
281	A	714	VAL	0	0.036	0.010	24.978	0.317	0.317	0.000	0.000	0.000	0.000
282	A	715	ILE	0	0.003	0.010	24.756	0.486	0.486	0.000	0.000	0.000	0.000
283	A	716	GLN	0	-0.044	-0.031	24.919	0.506	0.506	0.000	0.000	0.000	0.000
284	A	717	TRP	0	-0.035	-0.019	22.697	0.577	0.577	0.000	0.000	0.000	0.000
285	A	718	PHE	0	0.042	0.024	19.700	0.671	0.671	0.000	0.000	0.000	0.000
286	A	719	TRP	0	0.044	0.004	19.981	0.832	0.832	0.000	0.000	0.000	0.000
287	A	720	LYS	1	0.825	0.927	20.498	-12.498	-12.498	0.000	0.000	0.000	0.000
288	A	721	CYS	0	-0.020	0.005	15.493	0.716	0.716	0.000	0.000	0.000	0.000
289	A	722	VAL	0	0.001	0.002	16.051	0.941	0.941	0.000	0.000	0.000	0.000
290	A	723	SER	0	-0.049	-0.034	16.611	0.372	0.372	0.000	0.000	0.000	0.000
291	A	724	GLU	-1	-0.821	-0.872	15.784	14.859	14.859	0.000	0.000	0.000	0.000
292	A	725	TRP	0	-0.021	-0.001	11.116	0.726	0.726	0.000	0.000	0.000	0.000
293	A	726	ASP	-1	-0.778	-0.876	9.241	25.721	25.721	0.000	0.000	0.000	0.000
294	A	727	ASN	0	0.007	-0.027	11.955	-0.287	-0.287	0.000	0.000	0.000	0.000
295	A	728	GLU	-1	-0.821	-0.889	4.737	39.109	39.145	-0.001	-0.003	-0.031	0.000
296	A	729	GLN	0	0.018	0.007	7.504	-1.538	-1.538	0.000	0.000	0.000	0.000
297	A	730	ARG	1	0.865	0.936	9.482	-17.250	-17.250	0.000	0.000	0.000	0.000
298	A	731	ALA	0	0.027	0.015	11.045	-0.832	-0.832	0.000	0.000	0.000	0.000
299	A	732	ARG	1	0.775	0.867	4.284	-33.952	-33.855	-0.001	-0.011	-0.084	0.000
300	A	733	LEU	0	0.004	0.009	10.675	-0.752	-0.752	0.000	0.000	0.000	0.000
301	A	734	LEU	0	-0.034	-0.002	13.781	-0.895	-0.895	0.000	0.000	0.000	0.000
302	A	735	GLN	0	-0.041	-0.030	10.946	0.308	0.308	0.000	0.000	0.000	0.000
303	A	736	PHE	0	-0.012	0.000	13.976	-0.739	-0.739	0.000	0.000	0.000	0.000
304	A	737	THR	0	-0.062	-0.048	15.514	-0.805	-0.805	0.000	0.000	0.000	0.000
305	A	738	THR	0	-0.034	-0.033	18.336	-0.678	-0.678	0.000	0.000	0.000	0.000
306	A	739	GLY	0	0.045	0.036	18.129	-0.454	-0.454	0.000	0.000	0.000	0.000
307	A	740	THR	0	-0.056	-0.041	16.449	0.252	0.252	0.000	0.000	0.000	0.000
308	A	741	SER	0	-0.058	-0.061	13.768	-0.143	-0.143	0.000	0.000	0.000	0.000
309	A	742	ARG	1	0.772	0.866	15.896	-12.724	-12.724	0.000	0.000	0.000	0.000
310	A	743	ILE	0	0.032	0.021	19.177	-0.510	-0.510	0.000	0.000	0.000	0.000
311	A	744	PRO	0	0.018	0.017	21.540	-0.081	-0.081	0.000	0.000	0.000	0.000
312	A	745	VAL	0	-0.018	-0.013	25.317	0.041	0.041	0.000	0.000	0.000	0.000
313	A	746	ASN	0	-0.093	-0.052	27.258	-0.103	-0.103	0.000	0.000	0.000	0.000
314	A	747	GLY	0	0.039	0.024	25.802	-0.288	-0.288	0.000	0.000	0.000	0.000
315	A	748	PHE	0	0.017	-0.019	19.966	-0.054	-0.054	0.000	0.000	0.000	0.000
316	A	749	LYS	1	0.783	0.885	25.805	-9.334	-9.334	0.000	0.000	0.000	0.000
317	A	750	ASP	-1	-0.817	-0.883	28.493	9.050	9.050	0.000	0.000	0.000	0.000
318	A	751	LEU	0	-0.029	0.001	22.704	0.096	0.096	0.000	0.000	0.000	0.000
319	A	752	GLN	0	-0.065	-0.043	26.539	-0.599	-0.599	0.000	0.000	0.000	0.000
320	A	753	GLY	0	0.075	0.044	26.370	0.439	0.439	0.000	0.000	0.000	0.000
321	A	754	SER	0	0.003	-0.009	28.302	-0.107	-0.107	0.000	0.000	0.000	0.000
322	A	755	ASP	-1	-0.850	-0.884	30.113	8.727	8.727	0.000	0.000	0.000	0.000
323	A	756	GLY	0	0.000	0.007	32.049	-0.329	-0.329	0.000	0.000	0.000	0.000
324	A	757	PRO	0	-0.024	-0.019	31.152	0.283	0.283	0.000	0.000	0.000	0.000
325	A	758	ARG	1	0.746	0.849	28.473	-9.121	-9.121	0.000	0.000	0.000	0.000
326	A	759	ARG	1	0.922	0.965	27.422	-8.756	-8.756	0.000	0.000	0.000	0.000
327	A	760	PHE	0	0.070	0.045	19.622	0.138	0.138	0.000	0.000	0.000	0.000
328	A	761	THR	0	-0.024	-0.015	24.946	-0.492	-0.492	0.000	0.000	0.000	0.000
329	A	762	ILE	0	0.009	0.011	23.469	0.338	0.338	0.000	0.000	0.000	0.000
330	A	763	GLU	-1	-0.827	-0.910	26.117	8.784	8.784	0.000	0.000	0.000	0.000
331	A	764	LYS	1	0.857	0.955	27.487	-8.579	-8.579	0.000	0.000	0.000	0.000
332	A	765	ALA	0	-0.032	-0.019	28.408	-0.401	-0.401	0.000	0.000	0.000	0.000
333	A	766	GLY	0	0.046	0.025	27.407	0.362	0.362	0.000	0.000	0.000	0.000
334	A	767	GLU	-1	-0.892	-0.966	28.485	9.142	9.142	0.000	0.000	0.000	0.000
335	A	768	VAL	0	0.002	0.002	26.850	0.438	0.438	0.000	0.000	0.000	0.000
336	A	769	GLN	0	-0.019	-0.017	25.768	0.585	0.585	0.000	0.000	0.000	0.000
337	A	770	GLN	0	0.051	0.035	24.359	0.124	0.124	0.000	0.000	0.000	0.000
338	A	771	LEU	0	0.008	0.026	17.294	0.023	0.023	0.000	0.000	0.000	0.000
339	A	772	PRO	0	-0.002	-0.010	18.908	-0.473	-0.473	0.000	0.000	0.000	0.000
340	A	773	LYS	1	0.882	0.944	20.049	-11.188	-11.188	0.000	0.000	0.000	0.000
341	A	774	SER	0	-0.013	0.008	18.818	-0.566	-0.566	0.000	0.000	0.000	0.000
342	A	775	HIS	0	-0.039	-0.046	21.449	-0.226	-0.226	0.000	0.000	0.000	0.000
343	A	776	THR	0	0.046	0.034	20.102	-0.381	-0.381	0.000	0.000	0.000	0.000
344	A	777	CYS	0	-0.017	-0.010	23.024	-0.178	-0.178	0.000	0.000	0.000	0.000
345	A	778	PHE	0	-0.051	-0.031	26.015	-0.321	-0.321	0.000	0.000	0.000	0.000
346	A	779	ASN	0	-0.043	-0.029	23.258	0.283	0.283	0.000	0.000	0.000	0.000
347	A	780	ARG	1	0.858	0.916	24.185	-10.055	-10.055	0.000	0.000	0.000	0.000
348	A	781	VAL	0	0.006	-0.007	20.277	0.356	0.356	0.000	0.000	0.000	0.000
349	A	782	ASP	-1	-0.811	-0.861	23.052	10.055	10.055	0.000	0.000	0.000	0.000
350	A	783	LEU	0	0.015	-0.013	21.536	0.578	0.578	0.000	0.000	0.000	0.000
351	A	784	PRO	0	0.049	0.039	23.733	-0.424	-0.424	0.000	0.000	0.000	0.000
352	A	785	GLN	0	-0.001	0.001	25.777	0.117	0.117	0.000	0.000	0.000	0.000
353	A	786	TYR	0	-0.019	-0.043	22.425	-0.094	-0.094	0.000	0.000	0.000	0.000
354	A	787	VAL	0	0.016	-0.002	26.256	-0.192	-0.192	0.000	0.000	0.000	0.000
355	A	788	ASP	-1	-0.839	-0.887	23.387	11.670	11.670	0.000	0.000	0.000	0.000
356	A	789	TYR	0	-0.015	-0.033	18.252	0.317	0.317	0.000	0.000	0.000	0.000
357	A	790	ASP	-1	-0.882	-0.947	19.095	14.137	14.137	0.000	0.000	0.000	0.000
358	A	791	SER	0	-0.083	-0.073	18.521	0.822	0.822	0.000	0.000	0.000	0.000
359	A	792	MET	0	0.008	0.019	19.616	0.337	0.337	0.000	0.000	0.000	0.000
360	A	793	LYS	1	0.879	0.929	13.907	-16.143	-16.143	0.000	0.000	0.000	0.000
361	A	794	GLN	0	-0.040	-0.006	14.889	0.843	0.843	0.000	0.000	0.000	0.000
362	A	795	LYS	1	0.809	0.906	15.283	-11.763	-11.763	0.000	0.000	0.000	0.000
363	A	796	LEU	0	0.023	0.006	15.663	0.163	0.163	0.000	0.000	0.000	0.000
364	A	797	THR	0	-0.024	-0.035	10.311	0.819	0.819	0.000	0.000	0.000	0.000
365	A	798	LEU	0	-0.050	-0.024	11.824	1.072	1.072	0.000	0.000	0.000	0.000
366	A	799	ALA	0	0.015	0.010	13.613	0.471	0.471	0.000	0.000	0.000	0.000
367	A	800	VAL	0	-0.023	0.002	10.479	0.065	0.065	0.000	0.000	0.000	0.000
368	A	801	GLU	-1	-0.802	-0.888	7.160	28.702	28.702	0.000	0.000	0.000	0.000
369	A	802	GLU	-1	-0.962	-0.959	10.291	17.402	17.402	0.000	0.000	0.000	0.000
370	A	803	THR	0	-0.062	-0.023	11.058	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:434:ASP)