FMO DATABASE

FMODB ID: JQRY9

Calculation Name: 1U2L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U2L

Chain ID: A

ChEMBL ID:

UniProt ID: P13029

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	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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4204555.844122
FMO2-HF: Nuclear repulsion	4087791.844787
FMO2-HF: Total energy	-116763.999335
FMO2-MP2: Total energy	-117107.252298

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:420:HIS)

Summations of interaction energy for fragment #1(A:420:HIS)

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.
-20.81	-12.401	4.511	-4.908	-8.013	0.024

Interaction energy analysis for fragmet #1(A:420:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / 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	422	TYR	0	-0.046	-0.015	2.230	-15.808	-7.893	4.490	-4.818	-7.587	0.023
4	A	423	ILE	0	0.030	0.010	3.776	-2.393	-1.925	0.022	-0.084	-0.407	0.001
5	A	424	GLY	0	-0.037	-0.005	4.516	-0.453	-0.427	-0.001	-0.006	-0.019	0.000
6	A	425	PRO	0	0.000	-0.012	5.598	0.276	0.276	0.000	0.000	0.000	0.000
7	A	426	GLU	-1	-0.851	-0.925	8.399	-0.691	-0.691	0.000	0.000	0.000	0.000
8	A	427	VAL	0	-0.023	-0.002	9.172	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	428	PRO	0	0.035	0.022	11.517	0.163	0.163	0.000	0.000	0.000	0.000
10	A	429	LYS	1	0.860	0.908	15.126	0.408	0.408	0.000	0.000	0.000	0.000
11	A	430	GLU	-1	-0.942	-0.962	18.014	-0.403	-0.403	0.000	0.000	0.000	0.000
12	A	431	ASP	-1	-0.905	-0.953	14.099	-0.922	-0.922	0.000	0.000	0.000	0.000
13	A	432	LEU	0	-0.113	-0.046	14.505	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	433	ILE	0	-0.011	-0.009	16.318	0.046	0.046	0.000	0.000	0.000	0.000
15	A	434	TRP	0	-0.044	-0.038	18.949	0.034	0.034	0.000	0.000	0.000	0.000
16	A	435	GLN	0	-0.019	-0.018	21.104	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	436	ASP	-1	-0.917	-0.931	23.614	-0.217	-0.217	0.000	0.000	0.000	0.000
18	A	437	PRO	0	0.022	0.002	27.272	0.000	0.000	0.000	0.000	0.000	0.000
19	A	438	LEU	0	0.000	0.004	27.642	0.013	0.013	0.000	0.000	0.000	0.000
20	A	439	PRO	0	-0.034	-0.023	31.402	0.000	0.000	0.000	0.000	0.000	0.000
21	A	440	GLN	0	-0.011	-0.013	34.470	0.000	0.000	0.000	0.000	0.000	0.000
22	A	441	PRO	0	-0.006	0.011	30.739	0.001	0.001	0.000	0.000	0.000	0.000
23	A	442	ILE	0	-0.007	0.004	29.277	0.010	0.010	0.000	0.000	0.000	0.000
24	A	443	TYR	0	-0.032	-0.013	29.688	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	444	ASN	0	-0.038	-0.035	25.760	0.025	0.025	0.000	0.000	0.000	0.000
26	A	445	PRO	0	-0.027	0.004	27.595	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	446	THR	0	0.031	0.004	24.327	0.009	0.009	0.000	0.000	0.000	0.000
28	A	447	GLU	-1	-0.912	-0.970	27.640	-0.182	-0.182	0.000	0.000	0.000	0.000
29	A	448	GLN	0	-0.043	-0.036	26.621	0.008	0.008	0.000	0.000	0.000	0.000
30	A	449	ASP	-1	-0.721	-0.829	27.452	-0.275	-0.275	0.000	0.000	0.000	0.000
31	A	450	ILE	0	-0.035	-0.021	29.918	0.016	0.016	0.000	0.000	0.000	0.000
32	A	451	ILE	0	-0.027	-0.019	30.868	0.013	0.013	0.000	0.000	0.000	0.000
33	A	452	ASP	-1	-0.841	-0.910	29.899	-0.240	-0.240	0.000	0.000	0.000	0.000
34	A	453	LEU	0	-0.028	-0.016	33.309	0.013	0.013	0.000	0.000	0.000	0.000
35	A	454	LYS	1	0.837	0.896	35.849	0.148	0.148	0.000	0.000	0.000	0.000
36	A	455	PHE	0	-0.022	-0.006	34.296	0.011	0.011	0.000	0.000	0.000	0.000
37	A	456	ALA	0	0.017	0.012	37.000	0.007	0.007	0.000	0.000	0.000	0.000
38	A	457	ILE	0	0.001	-0.006	38.868	0.009	0.009	0.000	0.000	0.000	0.000
39	A	458	ALA	0	-0.077	-0.019	41.401	0.009	0.009	0.000	0.000	0.000	0.000
40	A	459	ASP	-1	-0.906	-0.953	41.541	-0.127	-0.127	0.000	0.000	0.000	0.000
41	A	460	SER	0	-0.080	-0.053	43.369	0.004	0.004	0.000	0.000	0.000	0.000
42	A	461	GLY	0	-0.032	-0.013	44.720	0.003	0.003	0.000	0.000	0.000	0.000
43	A	462	LEU	0	-0.035	-0.005	46.137	0.006	0.006	0.000	0.000	0.000	0.000
44	A	463	SER	0	-0.031	-0.044	48.971	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	464	VAL	0	0.022	-0.001	50.212	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	465	SER	0	-0.014	-0.004	51.386	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	466	GLU	-1	-0.754	-0.830	51.473	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	467	LEU	0	-0.024	-0.007	45.675	0.000	0.000	0.000	0.000	0.000	0.000
49	A	468	VAL	0	0.008	-0.006	48.914	0.000	0.000	0.000	0.000	0.000	0.000
50	A	469	SER	0	-0.034	-0.037	50.988	0.002	0.002	0.000	0.000	0.000	0.000
51	A	470	VAL	0	-0.018	-0.018	47.611	0.002	0.002	0.000	0.000	0.000	0.000
52	A	471	ALA	0	0.018	0.027	47.325	0.000	0.000	0.000	0.000	0.000	0.000
53	A	472	TRP	0	-0.014	-0.026	48.603	0.001	0.001	0.000	0.000	0.000	0.000
54	A	473	ALA	0	-0.019	0.002	51.854	0.002	0.002	0.000	0.000	0.000	0.000
55	A	474	SER	0	-0.018	-0.002	47.557	0.001	0.001	0.000	0.000	0.000	0.000
56	A	475	ALA	0	0.004	0.004	48.384	0.001	0.001	0.000	0.000	0.000	0.000
57	A	476	SER	0	-0.043	-0.029	49.831	0.003	0.003	0.000	0.000	0.000	0.000
58	A	477	THR	0	0.012	-0.009	51.735	0.004	0.004	0.000	0.000	0.000	0.000
59	A	478	PHE	0	-0.011	0.005	49.227	0.003	0.003	0.000	0.000	0.000	0.000
60	A	479	ARG	1	0.873	0.920	52.734	0.051	0.051	0.000	0.000	0.000	0.000
61	A	480	GLY	0	0.058	0.020	53.665	0.000	0.000	0.000	0.000	0.000	0.000
62	A	481	GLY	0	-0.070	-0.035	54.748	0.001	0.001	0.000	0.000	0.000	0.000
63	A	482	ASP	-1	-0.864	-0.929	55.030	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	483	LYS	1	0.842	0.929	49.810	0.045	0.045	0.000	0.000	0.000	0.000
65	A	484	ARG	1	0.944	1.002	48.993	0.049	0.049	0.000	0.000	0.000	0.000
66	A	485	GLY	0	0.036	0.010	50.454	0.001	0.001	0.000	0.000	0.000	0.000
67	A	486	GLY	0	-0.016	-0.009	48.393	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	487	ALA	0	0.008	0.006	45.196	0.000	0.000	0.000	0.000	0.000	0.000
69	A	488	ASN	0	0.008	-0.005	40.631	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	489	GLY	0	0.032	0.008	42.550	0.005	0.005	0.000	0.000	0.000	0.000
71	A	490	ALA	0	0.005	0.003	43.696	0.000	0.000	0.000	0.000	0.000	0.000
72	A	491	ARG	1	0.905	0.919	45.586	0.071	0.071	0.000	0.000	0.000	0.000
73	A	492	LEU	0	-0.030	0.001	48.934	0.002	0.002	0.000	0.000	0.000	0.000
74	A	493	ALA	0	-0.008	-0.008	46.902	0.001	0.001	0.000	0.000	0.000	0.000
75	A	494	LEU	0	-0.041	-0.003	47.139	0.000	0.000	0.000	0.000	0.000	0.000
76	A	495	MET	0	-0.029	0.024	50.689	0.001	0.001	0.000	0.000	0.000	0.000
77	A	496	PRO	0	0.043	-0.010	53.768	0.000	0.000	0.000	0.000	0.000	0.000
78	A	497	GLN	0	0.014	-0.007	51.616	0.001	0.001	0.000	0.000	0.000	0.000
79	A	498	ARG	1	0.753	0.859	48.180	0.086	0.086	0.000	0.000	0.000	0.000
80	A	499	ASP	-1	-0.852	-0.954	54.294	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	500	TRP	0	-0.060	-0.004	56.536	0.001	0.001	0.000	0.000	0.000	0.000
82	A	501	ASP	-1	-0.826	-0.909	59.267	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	502	VAL	0	-0.088	-0.038	58.597	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	503	ASN	0	-0.045	-0.043	55.228	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	504	ALA	0	0.053	0.036	55.942	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	505	ALA	0	-0.028	-0.019	56.933	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	506	ALA	0	0.009	-0.005	52.517	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	507	VAL	0	0.024	0.012	51.882	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	508	ARG	1	0.827	0.921	52.207	0.071	0.071	0.000	0.000	0.000	0.000
90	A	509	ALA	0	0.026	0.003	49.352	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	510	LEU	0	-0.011	0.003	47.040	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	511	PRO	0	0.018	0.009	46.175	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	512	VAL	0	-0.004	-0.002	44.619	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	513	LEU	0	0.043	0.028	42.617	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	514	GLU	-1	-0.808	-0.885	41.440	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	515	LYS	1	0.796	0.896	41.087	0.131	0.131	0.000	0.000	0.000	0.000
97	A	516	ILE	0	0.047	0.024	38.077	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	517	GLN	0	0.008	0.005	36.593	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	518	LYS	1	0.849	0.931	36.118	0.117	0.117	0.000	0.000	0.000	0.000
100	A	519	GLU	-1	-0.882	-0.934	35.321	-0.162	-0.162	0.000	0.000	0.000	0.000
101	A	520	SER	0	-0.023	0.012	32.623	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	521	GLY	0	0.025	0.003	31.457	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	522	LYS	1	0.851	0.904	25.438	0.297	0.297	0.000	0.000	0.000	0.000
104	A	523	ALA	0	-0.038	-0.031	31.154	0.000	0.000	0.000	0.000	0.000	0.000
105	A	524	SER	0	0.032	0.008	34.169	0.003	0.003	0.000	0.000	0.000	0.000
106	A	525	LEU	0	-0.012	-0.031	37.275	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	526	ALA	0	-0.049	-0.027	40.475	0.003	0.003	0.000	0.000	0.000	0.000
108	A	527	ASP	-1	-0.768	-0.883	36.418	-0.129	-0.129	0.000	0.000	0.000	0.000
109	A	528	ILE	0	-0.013	0.005	36.600	0.002	0.002	0.000	0.000	0.000	0.000
110	A	529	ILE	0	-0.022	-0.008	40.144	0.003	0.003	0.000	0.000	0.000	0.000
111	A	530	VAL	0	0.007	-0.005	42.025	0.004	0.004	0.000	0.000	0.000	0.000
112	A	531	LEU	0	-0.004	-0.002	36.769	0.002	0.002	0.000	0.000	0.000	0.000
113	A	532	ALA	0	0.015	0.010	41.133	0.001	0.001	0.000	0.000	0.000	0.000
114	A	533	GLY	0	0.048	0.005	43.969	0.003	0.003	0.000	0.000	0.000	0.000
115	A	534	VAL	0	-0.055	-0.021	40.652	0.003	0.003	0.000	0.000	0.000	0.000
116	A	535	VAL	0	0.014	0.008	41.303	0.002	0.002	0.000	0.000	0.000	0.000
117	A	536	GLY	0	-0.011	-0.007	43.842	0.002	0.002	0.000	0.000	0.000	0.000
118	A	537	VAL	0	0.006	-0.011	47.125	0.004	0.004	0.000	0.000	0.000	0.000
119	A	538	GLU	-1	-0.777	-0.867	41.608	-0.121	-0.121	0.000	0.000	0.000	0.000
120	A	539	LYS	1	0.898	0.958	45.309	0.109	0.109	0.000	0.000	0.000	0.000
121	A	540	ALA	0	0.017	0.014	47.786	0.003	0.003	0.000	0.000	0.000	0.000
122	A	541	ALA	0	0.001	0.009	48.108	0.004	0.004	0.000	0.000	0.000	0.000
123	A	542	SER	0	0.007	-0.002	46.775	0.001	0.001	0.000	0.000	0.000	0.000
124	A	543	ALA	0	-0.051	-0.016	49.169	0.002	0.002	0.000	0.000	0.000	0.000
125	A	544	ALA	0	-0.050	-0.021	52.368	0.003	0.003	0.000	0.000	0.000	0.000
126	A	545	GLY	0	-0.031	-0.014	52.041	0.003	0.003	0.000	0.000	0.000	0.000
127	A	546	LEU	0	-0.028	-0.015	49.793	0.000	0.000	0.000	0.000	0.000	0.000
128	A	547	SER	0	-0.005	0.002	44.155	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	548	ILE	0	-0.024	-0.019	44.936	0.003	0.003	0.000	0.000	0.000	0.000
130	A	549	HIS	0	0.023	0.017	37.481	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	550	VAL	0	-0.014	-0.012	42.124	0.006	0.006	0.000	0.000	0.000	0.000
132	A	551	PRO	0	-0.060	-0.028	40.060	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	552	PHE	0	0.028	0.004	35.957	0.004	0.004	0.000	0.000	0.000	0.000
134	A	553	ALA	0	0.008	0.013	36.471	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	554	PRO	0	0.048	0.025	32.831	0.007	0.007	0.000	0.000	0.000	0.000
136	A	555	GLY	0	0.000	-0.014	34.530	0.005	0.005	0.000	0.000	0.000	0.000
137	A	556	ARG	1	0.830	0.936	35.475	0.113	0.113	0.000	0.000	0.000	0.000
138	A	557	VAL	0	0.010	0.017	36.353	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	558	ASP	-1	-0.777	-0.869	38.856	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	559	ALA	0	-0.023	-0.007	41.174	0.000	0.000	0.000	0.000	0.000	0.000
141	A	560	ARG	1	0.837	0.892	42.790	0.080	0.080	0.000	0.000	0.000	0.000
142	A	561	GLN	0	0.006	-0.022	45.396	0.000	0.000	0.000	0.000	0.000	0.000
143	A	562	ASP	-1	-0.763	-0.874	48.069	-0.069	-0.069	0.000	0.000	0.000	0.000
144	A	563	GLN	0	-0.058	-0.035	41.966	0.000	0.000	0.000	0.000	0.000	0.000
145	A	564	THR	0	0.010	-0.003	47.546	0.002	0.002	0.000	0.000	0.000	0.000
146	A	565	ASP	-1	-0.860	-0.911	49.963	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	566	ILE	0	-0.087	-0.036	49.397	0.003	0.003	0.000	0.000	0.000	0.000
148	A	567	GLU	-1	-0.830	-0.887	48.724	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	568	MET	0	-0.043	-0.024	52.222	0.002	0.002	0.000	0.000	0.000	0.000
150	A	569	PHE	0	-0.065	-0.040	49.941	0.002	0.002	0.000	0.000	0.000	0.000
151	A	570	GLU	-1	-0.885	-0.938	55.486	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	571	LEU	0	-0.046	-0.031	52.795	0.001	0.001	0.000	0.000	0.000	0.000
153	A	572	LEU	0	-0.009	-0.006	56.883	0.000	0.000	0.000	0.000	0.000	0.000
154	A	573	GLU	-1	-0.875	-0.940	59.625	-0.053	-0.053	0.000	0.000	0.000	0.000
155	A	574	PRO	0	-0.025	-0.012	59.122	0.002	0.002	0.000	0.000	0.000	0.000
156	A	575	ILE	0	0.023	0.006	61.962	0.000	0.000	0.000	0.000	0.000	0.000
157	A	576	ALA	0	-0.002	-0.021	64.108	0.001	0.001	0.000	0.000	0.000	0.000
158	A	577	ASP	-1	-0.737	-0.848	58.461	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	578	GLY	0	0.032	0.014	61.987	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	579	PHE	0	-0.016	-0.018	58.085	0.001	0.001	0.000	0.000	0.000	0.000
161	A	580	ARG	1	0.833	0.919	56.438	0.061	0.061	0.000	0.000	0.000	0.000
162	A	581	ASN	0	-0.038	-0.007	60.606	0.002	0.002	0.000	0.000	0.000	0.000
163	A	582	TYR	0	0.030	0.030	62.748	0.001	0.001	0.000	0.000	0.000	0.000
164	A	583	ARG	1	0.815	0.898	64.657	0.038	0.038	0.000	0.000	0.000	0.000
165	A	584	ALA	0	0.015	0.029	66.596	0.000	0.000	0.000	0.000	0.000	0.000
166	A	585	ARG	1	0.916	0.941	68.229	0.036	0.036	0.000	0.000	0.000	0.000
167	A	586	LEU	0	-0.021	-0.008	71.979	0.000	0.000	0.000	0.000	0.000	0.000
168	A	587	ASP	-1	-0.850	-0.939	72.590	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	588	VAL	0	-0.038	-0.022	75.770	0.001	0.001	0.000	0.000	0.000	0.000
170	A	589	SER	0	0.020	0.038	71.097	0.001	0.001	0.000	0.000	0.000	0.000
171	A	590	THR	0	-0.028	-0.026	72.615	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	591	THR	0	0.043	-0.026	68.777	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	592	GLU	-1	-0.751	-0.846	68.483	-0.036	-0.036	0.000	0.000	0.000	0.000
174	A	593	SER	0	-0.023	-0.002	68.100	0.000	0.000	0.000	0.000	0.000	0.000
175	A	594	LEU	0	0.008	0.000	66.761	0.000	0.000	0.000	0.000	0.000	0.000
176	A	595	LEU	0	-0.019	0.013	62.464	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	596	ILE	0	0.014	-0.006	63.021	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	597	ASP	-1	-0.845	-0.904	63.142	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	598	LYS	1	0.887	0.958	56.785	0.052	0.052	0.000	0.000	0.000	0.000
180	A	599	ALA	0	0.018	-0.007	58.954	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	600	GLN	0	-0.063	-0.042	58.255	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	601	GLN	0	-0.027	0.002	57.732	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	602	LEU	0	-0.005	0.005	53.415	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	603	THR	0	-0.092	-0.046	53.623	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	604	LEU	0	-0.020	0.005	54.113	0.000	0.000	0.000	0.000	0.000	0.000
186	A	605	THR	0	-0.025	-0.040	56.567	0.003	0.003	0.000	0.000	0.000	0.000
187	A	606	ALA	0	0.036	0.006	58.727	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	607	PRO	0	0.045	0.012	58.617	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	608	GLU	-1	-0.754	-0.834	53.293	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	609	MET	0	-0.022	0.001	56.969	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	610	THR	0	-0.013	-0.031	59.285	0.000	0.000	0.000	0.000	0.000	0.000
192	A	611	ALA	0	0.000	0.003	56.412	0.000	0.000	0.000	0.000	0.000	0.000
193	A	612	LEU	0	0.008	-0.002	53.033	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	613	VAL	0	0.018	0.017	56.867	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	614	GLY	0	0.033	0.016	60.249	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	615	GLY	0	0.010	-0.004	56.275	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	616	MET	0	-0.035	-0.024	55.035	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	617	ARG	1	0.779	0.890	57.215	0.051	0.051	0.000	0.000	0.000	0.000
199	A	618	VAL	0	-0.009	0.007	57.629	0.000	0.000	0.000	0.000	0.000	0.000
200	A	619	LEU	0	-0.022	-0.004	52.617	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	620	GLY	0	0.013	0.007	56.238	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	621	ALA	0	-0.011	0.008	55.966	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	622	ASN	0	-0.059	-0.037	57.687	0.000	0.000	0.000	0.000	0.000	0.000
204	A	623	PHE	0	0.014	0.001	59.662	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	624	ASP	-1	-0.820	-0.888	60.592	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	625	GLY	0	-0.028	-0.011	61.891	0.001	0.001	0.000	0.000	0.000	0.000
207	A	626	SER	0	-0.087	-0.048	62.760	0.001	0.001	0.000	0.000	0.000	0.000
208	A	627	LYS	1	0.999	0.981	64.744	0.046	0.046	0.000	0.000	0.000	0.000
209	A	628	ASN	0	0.014	0.029	66.875	0.001	0.001	0.000	0.000	0.000	0.000
210	A	629	GLY	0	0.051	0.010	66.113	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	630	VAL	0	-0.065	-0.028	62.500	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	631	PHE	0	-0.079	-0.020	64.951	0.000	0.000	0.000	0.000	0.000	0.000
213	A	632	THR	0	-0.015	-0.052	61.407	0.000	0.000	0.000	0.000	0.000	0.000
214	A	633	ASP	-1	-0.855	-0.904	64.680	-0.049	-0.049	0.000	0.000	0.000	0.000
215	A	634	ARG	1	0.797	0.864	59.290	0.057	0.057	0.000	0.000	0.000	0.000
216	A	635	VAL	0	0.031	0.007	58.498	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	636	GLY	0	-0.024	-0.008	55.341	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	637	VAL	0	-0.031	-0.014	53.987	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	638	LEU	0	0.002	0.008	51.627	0.003	0.003	0.000	0.000	0.000	0.000
220	A	639	SER	0	-0.026	-0.024	54.944	0.000	0.000	0.000	0.000	0.000	0.000
221	A	640	ASN	0	0.005	-0.019	57.946	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	641	ASP	-1	-0.730	-0.802	60.582	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	642	PHE	0	0.005	0.020	62.396	0.002	0.002	0.000	0.000	0.000	0.000
224	A	643	PHE	0	0.034	-0.005	59.882	0.002	0.002	0.000	0.000	0.000	0.000
225	A	644	VAL	0	0.001	0.009	64.450	0.002	0.002	0.000	0.000	0.000	0.000
226	A	645	ASN	0	-0.032	-0.033	66.259	0.003	0.003	0.000	0.000	0.000	0.000
227	A	646	LEU	0	-0.038	-0.005	67.557	0.001	0.001	0.000	0.000	0.000	0.000
228	A	647	LEU	0	-0.070	-0.040	68.346	0.002	0.002	0.000	0.000	0.000	0.000
229	A	648	ASP	-1	-0.832	-0.898	71.385	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	649	MET	0	-0.024	-0.020	73.043	0.001	0.001	0.000	0.000	0.000	0.000
231	A	650	ARG	1	0.778	0.873	74.992	0.037	0.037	0.000	0.000	0.000	0.000
232	A	651	TYR	0	-0.001	0.003	71.771	0.001	0.001	0.000	0.000	0.000	0.000
233	A	652	GLU	-1	-0.885	-0.921	76.999	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	653	TRP	0	0.027	0.009	71.634	0.000	0.000	0.000	0.000	0.000	0.000
235	A	654	LYS	1	0.824	0.904	78.341	0.031	0.031	0.000	0.000	0.000	0.000
236	A	655	ALA	0	0.007	0.013	79.136	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	656	THR	0	0.015	-0.013	78.001	0.000	0.000	0.000	0.000	0.000	0.000
238	A	657	ASP	-1	-0.818	-0.868	79.820	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	658	GLU	-1	-0.930	-0.976	82.181	-0.030	-0.030	0.000	0.000	0.000	0.000
240	A	659	SER	0	-0.013	-0.015	78.696	0.000	0.000	0.000	0.000	0.000	0.000
241	A	660	LYS	1	0.806	0.894	79.119	0.029	0.029	0.000	0.000	0.000	0.000
242	A	661	GLU	-1	-0.763	-0.861	72.985	-0.037	-0.037	0.000	0.000	0.000	0.000
243	A	662	LEU	0	-0.005	0.006	73.164	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	663	PHE	0	-0.046	-0.034	74.458	0.002	0.002	0.000	0.000	0.000	0.000
245	A	664	GLU	-1	-0.796	-0.887	74.833	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	665	GLY	0	0.021	0.008	75.243	0.001	0.001	0.000	0.000	0.000	0.000
247	A	666	ARG	1	0.789	0.868	76.178	0.032	0.032	0.000	0.000	0.000	0.000
248	A	667	ASP	-1	-0.739	-0.870	77.267	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	668	ARG	1	0.777	0.867	78.648	0.032	0.032	0.000	0.000	0.000	0.000
250	A	669	GLU	-1	-0.908	-0.916	80.049	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	670	THR	0	0.001	-0.010	79.266	0.001	0.001	0.000	0.000	0.000	0.000
252	A	671	GLY	0	-0.039	-0.010	82.059	0.000	0.000	0.000	0.000	0.000	0.000
253	A	672	GLU	-1	-0.968	-0.976	76.381	-0.039	-0.039	0.000	0.000	0.000	0.000
254	A	673	VAL	0	-0.042	-0.025	76.072	0.000	0.000	0.000	0.000	0.000	0.000
255	A	674	LYS	1	0.875	0.939	69.368	0.044	0.044	0.000	0.000	0.000	0.000
256	A	675	PHE	0	-0.020	-0.014	68.471	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	676	THR	0	0.013	-0.002	71.190	0.001	0.001	0.000	0.000	0.000	0.000
258	A	677	ALA	0	0.002	0.003	70.202	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	678	SER	0	0.036	-0.003	68.299	0.002	0.002	0.000	0.000	0.000	0.000
260	A	679	ARG	1	0.804	0.849	71.065	0.034	0.034	0.000	0.000	0.000	0.000
261	A	680	ALA	0	-0.021	-0.011	66.175	0.000	0.000	0.000	0.000	0.000	0.000
262	A	681	ASP	-1	-0.732	-0.850	66.359	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	682	LEU	0	0.051	0.015	68.006	0.000	0.000	0.000	0.000	0.000	0.000
264	A	683	VAL	0	-0.019	0.011	68.109	0.001	0.001	0.000	0.000	0.000	0.000
265	A	684	PHE	0	0.017	0.003	63.531	0.001	0.001	0.000	0.000	0.000	0.000
266	A	685	GLY	0	0.024	0.028	68.241	0.000	0.000	0.000	0.000	0.000	0.000
267	A	686	SER	0	-0.070	-0.048	71.263	0.002	0.002	0.000	0.000	0.000	0.000
268	A	687	ASN	0	0.022	0.012	70.061	0.001	0.001	0.000	0.000	0.000	0.000
269	A	688	SER	0	0.022	0.002	70.946	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	689	VAL	0	0.018	0.015	66.172	0.000	0.000	0.000	0.000	0.000	0.000
271	A	690	LEU	0	0.004	0.004	64.926	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	691	ARG	1	0.939	0.969	66.620	0.033	0.033	0.000	0.000	0.000	0.000
273	A	692	ALA	0	0.034	0.017	67.775	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	693	VAL	0	-0.035	-0.014	61.791	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	694	ALA	0	-0.019	-0.012	63.883	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	695	GLU	-1	-0.940	-0.985	65.389	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	696	VAL	0	-0.029	-0.004	61.438	0.000	0.000	0.000	0.000	0.000	0.000
278	A	697	TYR	0	-0.082	-0.069	57.605	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	698	ALA	0	-0.001	0.005	62.176	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	699	SER	0	-0.060	-0.011	63.764	0.001	0.001	0.000	0.000	0.000	0.000
281	A	700	SER	0	0.009	-0.008	63.499	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	701	ASP	-1	-0.931	-0.967	60.512	-0.047	-0.047	0.000	0.000	0.000	0.000
283	A	702	ALA	0	-0.014	0.007	59.412	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	703	HIS	0	-0.044	-0.028	54.743	0.000	0.000	0.000	0.000	0.000	0.000
285	A	704	GLU	-1	-0.863	-0.937	51.652	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	705	LYS	1	0.809	0.878	53.448	0.050	0.050	0.000	0.000	0.000	0.000
287	A	706	PHE	0	0.018	0.010	55.000	0.000	0.000	0.000	0.000	0.000	0.000
288	A	707	VAL	0	0.040	0.029	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	708	LYS	1	0.959	0.973	49.121	0.061	0.061	0.000	0.000	0.000	0.000
290	A	709	ASP	-1	-0.841	-0.879	50.753	-0.056	-0.056	0.000	0.000	0.000	0.000
291	A	710	PHE	0	-0.014	-0.004	51.238	0.000	0.000	0.000	0.000	0.000	0.000
292	A	711	VAL	0	0.039	0.019	46.414	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	712	ALA	0	-0.030	-0.007	48.092	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	713	ALA	0	0.016	0.008	49.012	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	714	TRP	0	0.016	0.011	46.874	0.002	0.002	0.000	0.000	0.000	0.000
296	A	715	VAL	0	-0.005	-0.012	43.805	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	716	LYS	1	0.816	0.893	46.234	0.054	0.054	0.000	0.000	0.000	0.000
298	A	717	VAL	0	-0.029	-0.017	48.120	0.001	0.001	0.000	0.000	0.000	0.000
299	A	718	MET	0	-0.017	-0.005	44.909	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	719	ASN	0	-0.032	-0.021	42.172	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	720	LEU	0	-0.033	0.006	44.895	0.002	0.002	0.000	0.000	0.000	0.000
302	A	721	ASP	-1	-0.851	-0.929	44.725	-0.079	-0.079	0.000	0.000	0.000	0.000
303	A	722	ARG	1	0.727	0.848	36.810	0.106	0.106	0.000	0.000	0.000	0.000
304	A	723	PHE	0	-0.019	-0.031	41.778	0.001	0.001	0.000	0.000	0.000	0.000
305	A	724	ASP	-1	-0.842	-0.882	37.384	-0.095	-0.095	0.000	0.000	0.000	0.000
306	A	725	LEU	0	-0.089	-0.031	36.546	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:420:HIS)