FMO DATABASE

FMODB ID: 3J4ZL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4220731.819645
FMO2-HF: Nuclear repulsion	4103967.247086
FMO2-HF: Total energy	-116764.572559
FMO2-MP2: Total energy	-117107.848023

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.
-21.833	-15.425	8.816	-5.252	-9.971	0.027

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 : 0.067 / q_NPA : 0.036

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	-0.020	-0.022	2.094	-15.879	-9.735	8.778	-5.622	-9.299	0.024
4	A	423	ILE	0	0.005	0.022	3.746	-3.089	-2.907	0.040	0.386	-0.609	0.003
5	A	424	GLY	0	-0.030	-0.010	4.578	-0.595	-0.559	-0.001	-0.015	-0.020	0.000
6	A	425	PRO	0	-0.018	-0.027	5.162	0.411	0.457	-0.001	-0.001	-0.043	0.000
7	A	426	GLU	-1	-0.834	-0.897	8.402	-1.008	-1.008	0.000	0.000	0.000	0.000
8	A	427	VAL	0	0.008	0.015	9.265	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	428	PRO	0	0.033	0.016	11.553	0.191	0.191	0.000	0.000	0.000	0.000
10	A	429	LYS	1	0.791	0.857	14.812	0.642	0.642	0.000	0.000	0.000	0.000
11	A	430	GLU	-1	-0.881	-0.929	17.839	-0.417	-0.417	0.000	0.000	0.000	0.000
12	A	431	ASP	-1	-0.911	-0.951	13.876	-1.015	-1.015	0.000	0.000	0.000	0.000
13	A	432	LEU	0	-0.085	-0.038	14.472	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	433	ILE	0	-0.014	-0.014	15.958	0.065	0.065	0.000	0.000	0.000	0.000
15	A	434	TRP	0	-0.053	-0.043	18.940	0.052	0.052	0.000	0.000	0.000	0.000
16	A	435	GLN	0	-0.024	-0.015	20.554	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	436	ASP	-1	-0.902	-0.924	23.100	-0.269	-0.269	0.000	0.000	0.000	0.000
18	A	437	PRO	0	0.008	-0.006	26.801	0.006	0.006	0.000	0.000	0.000	0.000
19	A	438	LEU	0	0.019	0.018	27.585	0.015	0.015	0.000	0.000	0.000	0.000
20	A	439	PRO	0	-0.044	-0.029	31.101	0.002	0.002	0.000	0.000	0.000	0.000
21	A	440	GLN	0	0.003	-0.004	34.124	0.003	0.003	0.000	0.000	0.000	0.000
22	A	441	PRO	0	-0.016	0.002	30.611	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	442	ILE	0	-0.008	0.000	28.986	0.012	0.012	0.000	0.000	0.000	0.000
24	A	443	TYR	0	-0.010	-0.001	29.118	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	444	ASN	0	-0.029	-0.022	26.207	0.023	0.023	0.000	0.000	0.000	0.000
26	A	445	PRO	0	-0.045	0.001	27.359	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	446	THR	0	0.004	-0.023	24.154	0.011	0.011	0.000	0.000	0.000	0.000
28	A	447	GLU	-1	-0.899	-0.968	27.461	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	448	GLN	0	-0.052	-0.031	26.424	0.012	0.012	0.000	0.000	0.000	0.000
30	A	449	ASP	-1	-0.722	-0.835	27.339	-0.307	-0.307	0.000	0.000	0.000	0.000
31	A	450	ILE	0	-0.012	-0.008	29.939	0.019	0.019	0.000	0.000	0.000	0.000
32	A	451	ILE	0	-0.016	-0.001	30.696	0.017	0.017	0.000	0.000	0.000	0.000
33	A	452	ASP	-1	-0.843	-0.917	29.790	-0.253	-0.253	0.000	0.000	0.000	0.000
34	A	453	LEU	0	-0.025	-0.017	33.256	0.014	0.014	0.000	0.000	0.000	0.000
35	A	454	LYS	1	0.829	0.896	35.707	0.163	0.163	0.000	0.000	0.000	0.000
36	A	455	PHE	0	-0.016	-0.007	34.347	0.013	0.013	0.000	0.000	0.000	0.000
37	A	456	ALA	0	0.000	0.002	36.794	0.009	0.009	0.000	0.000	0.000	0.000
38	A	457	ILE	0	0.022	0.002	38.701	0.009	0.009	0.000	0.000	0.000	0.000
39	A	458	ALA	0	-0.061	-0.010	41.052	0.009	0.009	0.000	0.000	0.000	0.000
40	A	459	ASP	-1	-0.890	-0.945	41.614	-0.129	-0.129	0.000	0.000	0.000	0.000
41	A	460	SER	0	-0.077	-0.049	43.210	0.005	0.005	0.000	0.000	0.000	0.000
42	A	461	GLY	0	-0.016	-0.004	44.454	0.003	0.003	0.000	0.000	0.000	0.000
43	A	462	LEU	0	-0.052	-0.013	45.974	0.006	0.006	0.000	0.000	0.000	0.000
44	A	463	SER	0	-0.022	-0.048	48.826	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	464	VAL	0	0.008	-0.008	50.222	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	465	SER	0	-0.006	-0.003	51.372	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	466	GLU	-1	-0.752	-0.826	51.027	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	467	LEU	0	-0.016	0.002	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	468	VAL	0	-0.004	0.002	48.236	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	469	SER	0	-0.011	-0.030	50.617	0.002	0.002	0.000	0.000	0.000	0.000
51	A	470	VAL	0	-0.020	-0.021	47.136	0.002	0.002	0.000	0.000	0.000	0.000
52	A	471	ALA	0	0.015	0.026	46.876	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	472	TRP	0	-0.023	-0.033	48.147	0.001	0.001	0.000	0.000	0.000	0.000
54	A	473	ALA	0	-0.004	0.013	51.506	0.003	0.003	0.000	0.000	0.000	0.000
55	A	474	SER	0	0.009	0.018	47.769	0.001	0.001	0.000	0.000	0.000	0.000
56	A	475	ALA	0	0.009	0.011	48.178	0.002	0.002	0.000	0.000	0.000	0.000
57	A	476	SER	0	-0.044	-0.046	49.726	0.004	0.004	0.000	0.000	0.000	0.000
58	A	477	THR	0	-0.007	-0.015	51.300	0.004	0.004	0.000	0.000	0.000	0.000
59	A	478	PHE	0	-0.011	0.004	49.454	0.003	0.003	0.000	0.000	0.000	0.000
60	A	479	ARG	1	0.829	0.881	52.816	0.064	0.064	0.000	0.000	0.000	0.000
61	A	480	GLY	0	0.034	0.018	53.708	0.000	0.000	0.000	0.000	0.000	0.000
62	A	481	GLY	0	-0.037	-0.011	54.705	0.001	0.001	0.000	0.000	0.000	0.000
63	A	482	ASP	-1	-0.827	-0.895	54.917	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	483	LYS	1	0.807	0.906	49.860	0.057	0.057	0.000	0.000	0.000	0.000
65	A	484	ARG	1	0.929	0.990	49.557	0.063	0.063	0.000	0.000	0.000	0.000
66	A	485	GLY	0	0.072	0.023	50.711	0.002	0.002	0.000	0.000	0.000	0.000
67	A	486	GLY	0	-0.021	-0.017	47.981	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	487	ALA	0	-0.007	0.003	44.583	0.000	0.000	0.000	0.000	0.000	0.000
69	A	488	ASN	0	0.018	-0.009	40.596	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	489	GLY	0	0.014	0.007	42.304	0.006	0.006	0.000	0.000	0.000	0.000
71	A	490	ALA	0	0.010	-0.004	42.793	0.001	0.001	0.000	0.000	0.000	0.000
72	A	491	ARG	1	0.847	0.904	44.800	0.088	0.088	0.000	0.000	0.000	0.000
73	A	492	LEU	0	-0.010	0.006	48.367	0.003	0.003	0.000	0.000	0.000	0.000
74	A	493	ALA	0	-0.014	-0.007	46.397	0.002	0.002	0.000	0.000	0.000	0.000
75	A	494	LEU	0	-0.040	-0.010	46.645	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	495	MET	0	-0.023	0.013	50.326	0.002	0.002	0.000	0.000	0.000	0.000
77	A	496	PRO	0	0.020	-0.010	53.315	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	497	GLN	0	0.017	-0.002	50.994	0.001	0.001	0.000	0.000	0.000	0.000
79	A	498	ARG	1	0.765	0.852	47.710	0.099	0.099	0.000	0.000	0.000	0.000
80	A	499	ASP	-1	-0.855	-0.945	53.908	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	500	TRP	0	-0.034	0.000	56.264	0.001	0.001	0.000	0.000	0.000	0.000
82	A	501	ASP	-1	-0.838	-0.916	58.751	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	502	VAL	0	-0.093	-0.043	58.295	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	503	ASN	0	-0.007	-0.026	54.797	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	504	ALA	0	0.055	0.039	55.485	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	505	ALA	0	-0.050	-0.032	56.413	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	506	ALA	0	0.000	0.004	51.990	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	507	VAL	0	0.010	0.002	51.562	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	508	ARG	1	0.839	0.909	51.714	0.078	0.078	0.000	0.000	0.000	0.000
90	A	509	ALA	0	0.021	0.009	48.889	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	510	LEU	0	-0.023	0.004	47.115	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	511	PRO	0	0.026	0.007	45.886	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	512	VAL	0	-0.006	0.006	44.349	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	513	LEU	0	0.037	0.018	42.340	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	514	GLU	-1	-0.805	-0.879	41.147	-0.119	-0.119	0.000	0.000	0.000	0.000
96	A	515	LYS	1	0.757	0.876	40.499	0.147	0.147	0.000	0.000	0.000	0.000
97	A	516	ILE	0	0.035	0.013	37.740	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	517	GLN	0	-0.051	-0.024	36.803	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	518	LYS	1	0.888	0.938	35.636	0.130	0.130	0.000	0.000	0.000	0.000
100	A	519	GLU	-1	-0.845	-0.904	34.960	-0.173	-0.173	0.000	0.000	0.000	0.000
101	A	520	SER	0	-0.014	0.019	32.355	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	521	GLY	0	0.003	-0.008	31.013	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	522	LYS	1	0.817	0.893	24.577	0.351	0.351	0.000	0.000	0.000	0.000
104	A	523	ALA	0	-0.046	-0.029	30.480	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	524	SER	0	0.034	0.010	33.653	0.003	0.003	0.000	0.000	0.000	0.000
106	A	525	LEU	0	0.000	-0.026	36.845	0.000	0.000	0.000	0.000	0.000	0.000
107	A	526	ALA	0	-0.022	-0.017	40.201	0.004	0.004	0.000	0.000	0.000	0.000
108	A	527	ASP	-1	-0.785	-0.874	36.123	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	528	ILE	0	0.003	0.001	36.374	0.003	0.003	0.000	0.000	0.000	0.000
110	A	529	ILE	0	-0.032	-0.010	39.903	0.004	0.004	0.000	0.000	0.000	0.000
111	A	530	VAL	0	0.017	0.001	41.601	0.005	0.005	0.000	0.000	0.000	0.000
112	A	531	LEU	0	-0.022	-0.014	36.423	0.003	0.003	0.000	0.000	0.000	0.000
113	A	532	ALA	0	0.015	0.011	40.947	0.001	0.001	0.000	0.000	0.000	0.000
114	A	533	GLY	0	0.068	0.021	43.948	0.004	0.004	0.000	0.000	0.000	0.000
115	A	534	VAL	0	-0.056	-0.017	40.296	0.004	0.004	0.000	0.000	0.000	0.000
116	A	535	VAL	0	0.035	0.018	40.962	0.004	0.004	0.000	0.000	0.000	0.000
117	A	536	GLY	0	-0.004	-0.007	43.594	0.003	0.003	0.000	0.000	0.000	0.000
118	A	537	VAL	0	0.019	0.002	47.051	0.005	0.005	0.000	0.000	0.000	0.000
119	A	538	GLU	-1	-0.762	-0.855	41.431	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	539	LYS	1	0.839	0.931	45.116	0.116	0.116	0.000	0.000	0.000	0.000
121	A	540	ALA	0	0.024	0.016	47.506	0.003	0.003	0.000	0.000	0.000	0.000
122	A	541	ALA	0	-0.005	-0.003	48.135	0.004	0.004	0.000	0.000	0.000	0.000
123	A	542	SER	0	-0.020	-0.022	46.553	0.002	0.002	0.000	0.000	0.000	0.000
124	A	543	ALA	0	-0.040	-0.017	48.930	0.003	0.003	0.000	0.000	0.000	0.000
125	A	544	ALA	0	-0.062	-0.022	52.203	0.004	0.004	0.000	0.000	0.000	0.000
126	A	545	GLY	0	-0.015	-0.009	52.076	0.003	0.003	0.000	0.000	0.000	0.000
127	A	546	LEU	0	-0.037	-0.018	49.759	0.000	0.000	0.000	0.000	0.000	0.000
128	A	547	SER	0	-0.006	-0.006	44.178	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	548	ILE	0	-0.025	-0.015	44.521	0.002	0.002	0.000	0.000	0.000	0.000
130	A	549	HIS	0	0.014	0.017	36.996	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	550	VAL	0	-0.020	-0.026	41.799	0.006	0.006	0.000	0.000	0.000	0.000
132	A	551	PRO	0	-0.063	-0.035	40.074	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	552	PHE	0	0.047	0.013	35.383	0.005	0.005	0.000	0.000	0.000	0.000
134	A	553	ALA	0	0.021	0.013	36.025	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	554	PRO	0	0.029	0.032	32.373	0.009	0.009	0.000	0.000	0.000	0.000
136	A	555	GLY	0	0.015	0.001	34.297	0.005	0.005	0.000	0.000	0.000	0.000
137	A	556	ARG	1	0.799	0.900	35.194	0.134	0.134	0.000	0.000	0.000	0.000
138	A	557	VAL	0	0.005	0.014	36.240	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	558	ASP	-1	-0.752	-0.869	38.550	-0.138	-0.138	0.000	0.000	0.000	0.000
140	A	559	ALA	0	-0.020	-0.005	40.612	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	560	ARG	1	0.850	0.895	42.386	0.098	0.098	0.000	0.000	0.000	0.000
142	A	561	GLN	0	-0.004	-0.016	45.236	0.000	0.000	0.000	0.000	0.000	0.000
143	A	562	ASP	-1	-0.771	-0.869	47.821	-0.087	-0.087	0.000	0.000	0.000	0.000
144	A	563	GLN	0	-0.053	-0.033	42.020	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	564	THR	0	-0.001	0.000	47.621	0.001	0.001	0.000	0.000	0.000	0.000
146	A	565	ASP	-1	-0.865	-0.925	50.063	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	566	ILE	0	-0.053	-0.019	49.730	0.003	0.003	0.000	0.000	0.000	0.000
148	A	567	GLU	-1	-0.819	-0.885	48.821	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	568	MET	0	-0.051	-0.024	52.202	0.003	0.003	0.000	0.000	0.000	0.000
150	A	569	PHE	0	-0.058	-0.044	50.265	0.002	0.002	0.000	0.000	0.000	0.000
151	A	570	GLU	-1	-0.889	-0.938	55.692	-0.054	-0.054	0.000	0.000	0.000	0.000
152	A	571	LEU	0	-0.066	-0.036	52.642	0.000	0.000	0.000	0.000	0.000	0.000
153	A	572	LEU	0	0.002	-0.001	56.759	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	573	GLU	-1	-0.857	-0.924	59.142	-0.062	-0.062	0.000	0.000	0.000	0.000
155	A	574	PRO	0	-0.042	-0.023	58.846	0.002	0.002	0.000	0.000	0.000	0.000
156	A	575	ILE	0	0.015	0.009	61.734	0.000	0.000	0.000	0.000	0.000	0.000
157	A	576	ALA	0	-0.015	-0.023	64.160	0.001	0.001	0.000	0.000	0.000	0.000
158	A	577	ASP	-1	-0.746	-0.862	58.216	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	578	GLY	0	0.046	0.022	61.842	0.000	0.000	0.000	0.000	0.000	0.000
160	A	579	PHE	0	-0.007	-0.003	57.802	0.001	0.001	0.000	0.000	0.000	0.000
161	A	580	ARG	1	0.820	0.916	55.937	0.070	0.070	0.000	0.000	0.000	0.000
162	A	581	ASN	0	-0.038	-0.018	60.127	0.002	0.002	0.000	0.000	0.000	0.000
163	A	582	TYR	0	0.013	0.024	62.474	0.001	0.001	0.000	0.000	0.000	0.000
164	A	583	ARG	1	0.787	0.857	64.373	0.044	0.044	0.000	0.000	0.000	0.000
165	A	584	ALA	0	0.027	0.034	66.079	0.001	0.001	0.000	0.000	0.000	0.000
166	A	585	ARG	1	0.878	0.924	67.795	0.043	0.043	0.000	0.000	0.000	0.000
167	A	586	LEU	0	0.000	0.006	71.590	0.000	0.000	0.000	0.000	0.000	0.000
168	A	587	ASP	-1	-0.846	-0.927	72.391	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	588	VAL	0	-0.021	-0.009	75.605	0.001	0.001	0.000	0.000	0.000	0.000
170	A	589	SER	0	0.023	0.037	71.072	0.001	0.001	0.000	0.000	0.000	0.000
171	A	590	THR	0	-0.004	0.002	72.509	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	591	THR	0	0.049	-0.006	67.921	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	592	GLU	-1	-0.774	-0.866	67.799	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	593	SER	0	-0.068	-0.044	67.559	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	594	LEU	0	0.045	0.018	66.244	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	595	LEU	0	-0.025	0.011	61.911	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	596	ILE	0	0.005	-0.012	62.700	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	597	ASP	-1	-0.849	-0.903	62.968	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	598	LYS	1	0.838	0.917	56.436	0.063	0.063	0.000	0.000	0.000	0.000
180	A	599	ALA	0	0.036	0.004	58.574	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	600	GLN	0	-0.069	-0.039	58.150	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	601	GLN	0	-0.041	-0.012	57.662	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	602	LEU	0	0.032	0.025	53.101	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	603	THR	0	-0.073	-0.045	53.406	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	604	LEU	0	-0.044	0.001	53.943	0.000	0.000	0.000	0.000	0.000	0.000
186	A	605	THR	0	-0.020	-0.039	56.755	0.003	0.003	0.000	0.000	0.000	0.000
187	A	606	ALA	0	0.042	0.007	58.955	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	607	PRO	0	0.024	0.009	58.204	0.000	0.000	0.000	0.000	0.000	0.000
189	A	608	GLU	-1	-0.740	-0.825	53.412	-0.065	-0.065	0.000	0.000	0.000	0.000
190	A	609	MET	0	-0.014	0.002	56.654	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	610	THR	0	-0.006	-0.024	59.009	0.000	0.000	0.000	0.000	0.000	0.000
192	A	611	ALA	0	-0.002	-0.002	56.032	0.000	0.000	0.000	0.000	0.000	0.000
193	A	612	LEU	0	-0.008	-0.010	52.701	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	613	VAL	0	0.015	0.009	56.547	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	614	GLY	0	0.034	0.013	59.933	0.000	0.000	0.000	0.000	0.000	0.000
196	A	615	GLY	0	0.024	0.002	56.163	0.000	0.000	0.000	0.000	0.000	0.000
197	A	616	MET	0	-0.026	-0.017	55.026	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	617	ARG	1	0.739	0.875	57.108	0.058	0.058	0.000	0.000	0.000	0.000
199	A	618	VAL	0	-0.016	0.001	57.190	0.000	0.000	0.000	0.000	0.000	0.000
200	A	619	LEU	0	-0.035	-0.013	52.358	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	620	GLY	0	0.029	0.010	56.023	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	621	ALA	0	-0.032	-0.003	55.438	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	622	ASN	0	-0.025	-0.021	57.245	0.000	0.000	0.000	0.000	0.000	0.000
204	A	623	PHE	0	0.008	-0.010	59.477	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	624	ASP	-1	-0.821	-0.883	60.557	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	625	GLY	0	-0.020	-0.006	61.518	0.000	0.000	0.000	0.000	0.000	0.000
207	A	626	SER	0	-0.088	-0.056	62.298	0.001	0.001	0.000	0.000	0.000	0.000
208	A	627	LYS	1	0.980	0.966	64.828	0.049	0.049	0.000	0.000	0.000	0.000
209	A	628	ASN	0	0.003	0.034	66.829	0.002	0.002	0.000	0.000	0.000	0.000
210	A	629	GLY	0	0.067	0.018	65.674	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	630	VAL	0	-0.053	-0.016	62.362	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	631	PHE	0	-0.070	-0.023	64.654	0.001	0.001	0.000	0.000	0.000	0.000
213	A	632	THR	0	-0.027	-0.058	61.135	0.000	0.000	0.000	0.000	0.000	0.000
214	A	633	ASP	-1	-0.850	-0.892	64.524	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	634	ARG	1	0.806	0.864	59.345	0.061	0.061	0.000	0.000	0.000	0.000
216	A	635	VAL	0	0.022	0.005	58.732	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	636	GLY	0	-0.010	-0.002	55.327	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	637	VAL	0	-0.014	-0.004	53.970	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	638	LEU	0	0.014	0.014	51.392	0.003	0.003	0.000	0.000	0.000	0.000
220	A	639	SER	0	-0.017	-0.030	54.813	0.000	0.000	0.000	0.000	0.000	0.000
221	A	640	ASN	0	0.013	-0.014	58.039	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	641	ASP	-1	-0.743	-0.799	60.489	-0.057	-0.057	0.000	0.000	0.000	0.000
223	A	642	PHE	0	0.015	0.029	62.254	0.002	0.002	0.000	0.000	0.000	0.000
224	A	643	PHE	0	0.023	0.001	59.717	0.002	0.002	0.000	0.000	0.000	0.000
225	A	644	VAL	0	0.016	0.017	64.509	0.002	0.002	0.000	0.000	0.000	0.000
226	A	645	ASN	0	-0.002	-0.018	66.342	0.003	0.003	0.000	0.000	0.000	0.000
227	A	646	LEU	0	-0.047	-0.007	67.220	0.001	0.001	0.000	0.000	0.000	0.000
228	A	647	LEU	0	-0.081	-0.045	67.987	0.002	0.002	0.000	0.000	0.000	0.000
229	A	648	ASP	-1	-0.854	-0.914	71.197	-0.039	-0.039	0.000	0.000	0.000	0.000
230	A	649	MET	0	-0.029	-0.021	72.941	0.001	0.001	0.000	0.000	0.000	0.000
231	A	650	ARG	1	0.793	0.884	74.917	0.039	0.039	0.000	0.000	0.000	0.000
232	A	651	TYR	0	-0.020	-0.010	71.035	0.001	0.001	0.000	0.000	0.000	0.000
233	A	652	GLU	-1	-0.882	-0.924	76.745	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	653	TRP	0	0.029	0.019	71.221	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	654	LYS	1	0.825	0.906	78.068	0.034	0.034	0.000	0.000	0.000	0.000
236	A	655	ALA	0	0.020	0.013	78.641	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	656	THR	0	-0.003	-0.031	77.450	0.000	0.000	0.000	0.000	0.000	0.000
238	A	657	ASP	-1	-0.825	-0.856	79.030	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	658	GLU	-1	-0.904	-0.963	82.211	-0.034	-0.034	0.000	0.000	0.000	0.000
240	A	659	SER	0	-0.007	-0.018	78.481	0.000	0.000	0.000	0.000	0.000	0.000
241	A	660	LYS	1	0.791	0.883	78.838	0.034	0.034	0.000	0.000	0.000	0.000
242	A	661	GLU	-1	-0.761	-0.851	72.599	-0.043	-0.043	0.000	0.000	0.000	0.000
243	A	662	LEU	0	-0.015	-0.001	72.682	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	663	PHE	0	-0.020	-0.015	74.195	0.002	0.002	0.000	0.000	0.000	0.000
245	A	664	GLU	-1	-0.794	-0.878	74.502	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	665	GLY	0	0.010	-0.002	74.807	0.001	0.001	0.000	0.000	0.000	0.000
247	A	666	ARG	1	0.777	0.856	75.691	0.036	0.036	0.000	0.000	0.000	0.000
248	A	667	ASP	-1	-0.728	-0.850	76.921	-0.037	-0.037	0.000	0.000	0.000	0.000
249	A	668	ARG	1	0.777	0.860	78.441	0.035	0.035	0.000	0.000	0.000	0.000
250	A	669	GLU	-1	-0.896	-0.911	79.916	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	670	THR	0	-0.037	-0.035	78.997	0.001	0.001	0.000	0.000	0.000	0.000
252	A	671	GLY	0	-0.030	-0.009	81.740	0.000	0.000	0.000	0.000	0.000	0.000
253	A	672	GLU	-1	-0.958	-0.975	75.363	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	673	VAL	0	-0.031	-0.022	75.844	0.000	0.000	0.000	0.000	0.000	0.000
255	A	674	LYS	1	0.871	0.936	69.250	0.047	0.047	0.000	0.000	0.000	0.000
256	A	675	PHE	0	-0.031	-0.019	68.152	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	676	THR	0	0.003	-0.014	70.787	0.001	0.001	0.000	0.000	0.000	0.000
258	A	677	ALA	0	-0.001	0.005	69.851	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	678	SER	0	0.032	-0.010	67.818	0.002	0.002	0.000	0.000	0.000	0.000
260	A	679	ARG	1	0.821	0.873	70.809	0.039	0.039	0.000	0.000	0.000	0.000
261	A	680	ALA	0	-0.020	-0.010	65.945	0.000	0.000	0.000	0.000	0.000	0.000
262	A	681	ASP	-1	-0.697	-0.821	66.001	-0.053	-0.053	0.000	0.000	0.000	0.000
263	A	682	LEU	0	0.035	0.008	67.754	0.000	0.000	0.000	0.000	0.000	0.000
264	A	683	VAL	0	-0.018	0.001	67.916	0.001	0.001	0.000	0.000	0.000	0.000
265	A	684	PHE	0	0.007	-0.006	63.237	0.001	0.001	0.000	0.000	0.000	0.000
266	A	685	GLY	0	0.040	0.035	67.954	0.000	0.000	0.000	0.000	0.000	0.000
267	A	686	SER	0	-0.074	-0.043	70.877	0.002	0.002	0.000	0.000	0.000	0.000
268	A	687	ASN	0	0.018	0.009	69.962	0.001	0.001	0.000	0.000	0.000	0.000
269	A	688	SER	0	0.026	-0.001	70.553	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	689	VAL	0	-0.002	0.011	65.934	0.000	0.000	0.000	0.000	0.000	0.000
271	A	690	LEU	0	-0.011	-0.005	64.760	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	691	ARG	1	0.932	0.975	66.233	0.037	0.037	0.000	0.000	0.000	0.000
273	A	692	ALA	0	0.026	0.018	67.571	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	693	VAL	0	-0.033	-0.011	61.419	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	694	ALA	0	0.004	0.007	63.438	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	695	GLU	-1	-0.884	-0.966	65.037	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	696	VAL	0	-0.041	-0.001	61.315	0.000	0.000	0.000	0.000	0.000	0.000
278	A	697	TYR	0	-0.076	-0.071	57.460	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	698	ALA	0	-0.010	-0.003	61.871	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	699	SER	0	-0.048	-0.022	63.911	0.001	0.001	0.000	0.000	0.000	0.000
281	A	700	SER	0	0.001	-0.011	63.229	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	701	ASP	-1	-0.916	-0.956	59.992	-0.051	-0.051	0.000	0.000	0.000	0.000
283	A	702	ALA	0	-0.030	0.003	58.758	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	703	HIS	0	-0.051	-0.032	55.014	0.000	0.000	0.000	0.000	0.000	0.000
285	A	704	GLU	-1	-0.855	-0.936	51.685	-0.073	-0.073	0.000	0.000	0.000	0.000
286	A	705	LYS	1	0.780	0.881	53.275	0.056	0.056	0.000	0.000	0.000	0.000
287	A	706	PHE	0	0.003	-0.007	54.964	0.000	0.000	0.000	0.000	0.000	0.000
288	A	707	VAL	0	0.032	0.024	50.505	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	708	LYS	1	0.967	0.980	49.316	0.068	0.068	0.000	0.000	0.000	0.000
290	A	709	ASP	-1	-0.826	-0.876	50.562	-0.064	-0.064	0.000	0.000	0.000	0.000
291	A	710	PHE	0	-0.005	0.001	51.150	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	711	VAL	0	0.030	0.013	46.305	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	712	ALA	0	-0.025	-0.009	47.997	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	713	ALA	0	0.008	-0.001	49.007	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	714	TRP	0	-0.037	-0.017	46.909	0.002	0.002	0.000	0.000	0.000	0.000
296	A	715	VAL	0	0.002	-0.005	43.692	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	716	LYS	1	0.808	0.900	45.883	0.064	0.064	0.000	0.000	0.000	0.000
298	A	717	VAL	0	0.013	-0.001	47.945	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	718	MET	0	-0.018	0.001	44.677	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	719	ASN	0	-0.049	-0.041	41.897	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	720	LEU	0	-0.026	0.005	44.774	0.001	0.001	0.000	0.000	0.000	0.000
302	A	721	ASP	-1	-0.805	-0.902	44.432	-0.097	-0.097	0.000	0.000	0.000	0.000
303	A	722	ARG	1	0.713	0.837	36.552	0.131	0.131	0.000	0.000	0.000	0.000
304	A	723	PHE	0	-0.009	-0.018	41.490	0.000	0.000	0.000	0.000	0.000	0.000
305	A	724	ASP	-1	-0.849	-0.883	37.324	-0.121	-0.121	0.000	0.000	0.000	0.000
306	A	725	LEU	0	-0.091	-0.036	36.701	-0.001	-0.001	0.000	0.000	0.000	0.000

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