FMO DATABASE

FMODB ID: G6Q61

Calculation Name: 5J8J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5J8J

Chain ID: A

ChEMBL ID:

UniProt ID: P53973

Base Structure: X-ray

Registration Date: 2023-06-21

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3366599.777305
FMO2-HF: Nuclear repulsion	3267090.877869
FMO2-HF: Total energy	-99508.899436
FMO2-MP2: Total energy	-99802.191482

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:450:HIS)

Summations of interaction energy for fragment #1(A:450: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.
-1.28	0.203	-0.02	-0.584	-0.88	0.003

Interaction energy analysis for fragmet #1(A:450:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.024

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	452	HIS	0	0.030	0.016	3.807	-1.914	-0.431	-0.020	-0.584	-0.880	0.003
4	A	453	HIS	0	0.064	0.016	6.122	0.568	0.568	0.000	0.000	0.000	0.000
5	A	454	GLY	0	0.019	0.008	8.344	0.050	0.050	0.000	0.000	0.000	0.000
6	A	455	SER	0	0.048	0.011	11.042	0.003	0.003	0.000	0.000	0.000	0.000
7	A	456	MET	0	0.002	0.004	11.944	0.007	0.007	0.000	0.000	0.000	0.000
8	A	457	LEU	0	-0.003	-0.004	10.778	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	458	GLN	0	0.034	0.022	14.259	0.014	0.014	0.000	0.000	0.000	0.000
10	A	459	LYS	1	0.942	0.972	16.883	-0.181	-0.181	0.000	0.000	0.000	0.000
11	A	460	ALA	0	0.004	-0.001	16.596	0.007	0.007	0.000	0.000	0.000	0.000
12	A	461	ILE	0	-0.007	0.001	16.846	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	462	ARG	1	0.779	0.873	20.053	0.035	0.035	0.000	0.000	0.000	0.000
14	A	463	GLN	0	-0.015	0.001	21.633	0.017	0.017	0.000	0.000	0.000	0.000
15	A	464	GLN	0	0.021	0.007	21.701	0.003	0.003	0.000	0.000	0.000	0.000
16	A	465	GLN	0	-0.031	-0.024	24.116	0.011	0.011	0.000	0.000	0.000	0.000
17	A	466	GLN	0	0.026	0.011	26.273	0.006	0.006	0.000	0.000	0.000	0.000
18	A	467	HIS	0	-0.042	-0.024	25.175	0.014	0.014	0.000	0.000	0.000	0.000
19	A	468	TYR	0	-0.015	-0.019	28.349	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	469	LEU	0	0.030	0.006	30.129	0.002	0.002	0.000	0.000	0.000	0.000
21	A	470	SER	0	-0.074	-0.007	31.851	0.006	0.006	0.000	0.000	0.000	0.000
22	A	471	ASP	-1	-0.908	-0.966	31.870	0.006	0.006	0.000	0.000	0.000	0.000
23	A	472	GLU	-1	-0.927	-0.935	33.262	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	473	PHE	0	-0.055	-0.047	34.289	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	474	ASN	0	-0.072	-0.020	36.780	0.007	0.007	0.000	0.000	0.000	0.000
26	A	475	PHE	0	-0.012	-0.022	33.811	0.001	0.001	0.000	0.000	0.000	0.000
27	A	476	VAL	0	-0.001	0.001	34.800	0.007	0.007	0.000	0.000	0.000	0.000
28	A	477	THR	0	0.003	-0.009	31.074	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	478	LEU	0	0.007	0.007	33.630	0.001	0.001	0.000	0.000	0.000	0.000
30	A	479	PRO	0	0.000	0.004	33.957	0.001	0.001	0.000	0.000	0.000	0.000
31	A	480	LEU	0	0.037	0.033	31.342	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	481	VAL	0	0.038	0.019	32.829	0.007	0.007	0.000	0.000	0.000	0.000
33	A	482	SER	0	-0.072	-0.038	34.019	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	483	MET	0	0.058	0.026	30.421	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	484	ASP	-1	-0.953	-0.948	26.526	0.144	0.144	0.000	0.000	0.000	0.000
36	A	485	LEU	0	-0.034	-0.027	25.494	0.000	0.000	0.000	0.000	0.000	0.000
37	A	486	PRO	0	-0.030	-0.010	23.141	0.009	0.009	0.000	0.000	0.000	0.000
38	A	487	ASP	-1	-0.832	-0.906	25.952	0.087	0.087	0.000	0.000	0.000	0.000
39	A	488	ASN	0	-0.102	-0.054	24.115	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	489	THR	0	0.007	-0.011	27.003	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	490	VAL	0	0.012	0.000	27.947	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	491	LEU	0	-0.001	0.008	28.863	0.010	0.010	0.000	0.000	0.000	0.000
43	A	492	CYS	0	-0.030	-0.013	32.883	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	493	THR	0	0.055	0.051	36.507	0.002	0.002	0.000	0.000	0.000	0.000
45	A	494	PRO	0	0.029	0.007	39.375	0.004	0.004	0.000	0.000	0.000	0.000
46	A	495	ASN	0	-0.033	-0.027	41.472	0.000	0.000	0.000	0.000	0.000	0.000
47	A	496	ILE	0	0.014	0.022	40.339	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	497	SER	0	-0.034	-0.044	43.118	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	498	GLU	-1	-0.931	-0.954	45.587	0.008	0.008	0.000	0.000	0.000	0.000
50	A	499	SER	0	-0.023	-0.002	45.141	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	500	ASN	0	-0.016	-0.006	47.188	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	501	THR	0	0.012	0.018	45.412	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	502	ILE	0	0.002	0.004	40.747	0.000	0.000	0.000	0.000	0.000	0.000
54	A	503	ILE	0	-0.017	-0.004	38.238	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	504	ILE	0	-0.009	-0.008	35.975	0.003	0.003	0.000	0.000	0.000	0.000
56	A	505	VAL	0	-0.006	-0.006	32.062	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	506	VAL	0	-0.002	-0.005	30.370	0.005	0.005	0.000	0.000	0.000	0.000
58	A	507	HIS	1	0.844	0.911	25.740	0.074	0.074	0.000	0.000	0.000	0.000
59	A	508	ASP	-1	-0.780	-0.898	23.071	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	509	THR	0	-0.033	-0.011	19.725	0.005	0.005	0.000	0.000	0.000	0.000
61	A	510	SER	0	0.007	-0.003	21.786	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	511	ASP	-1	-0.904	-0.939	19.398	-0.323	-0.323	0.000	0.000	0.000	0.000
63	A	512	ILE	0	-0.017	-0.021	15.574	0.027	0.027	0.000	0.000	0.000	0.000
64	A	513	TRP	0	-0.018	0.011	17.891	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	514	ALA	0	0.033	-0.003	15.885	0.034	0.034	0.000	0.000	0.000	0.000
66	A	515	LYS	1	0.879	0.957	17.131	0.393	0.393	0.000	0.000	0.000	0.000
67	A	516	ARG	1	0.925	0.972	10.114	1.491	1.491	0.000	0.000	0.000	0.000
68	A	517	ASN	0	0.010	0.019	12.886	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	518	VAL	0	0.042	0.013	12.755	-0.192	-0.192	0.000	0.000	0.000	0.000
70	A	519	ILE	0	0.008	0.001	12.334	-0.096	-0.096	0.000	0.000	0.000	0.000
71	A	520	SER	0	0.007	0.012	9.221	-0.242	-0.242	0.000	0.000	0.000	0.000
72	A	521	GLY	0	0.001	-0.011	7.989	-0.565	-0.565	0.000	0.000	0.000	0.000
73	A	522	THR	0	-0.042	-0.029	7.416	0.071	0.071	0.000	0.000	0.000	0.000
74	A	523	ILE	0	0.021	-0.004	9.707	0.116	0.116	0.000	0.000	0.000	0.000
75	A	524	ASP	-1	-0.816	-0.892	12.448	-0.380	-0.380	0.000	0.000	0.000	0.000
76	A	525	LEU	0	0.076	0.025	12.720	0.046	0.046	0.000	0.000	0.000	0.000
77	A	526	SER	0	-0.071	-0.020	16.536	0.048	0.048	0.000	0.000	0.000	0.000
78	A	527	SER	0	-0.077	-0.050	18.240	0.006	0.006	0.000	0.000	0.000	0.000
79	A	528	SER	0	-0.059	-0.038	16.964	0.002	0.002	0.000	0.000	0.000	0.000
80	A	529	VAL	0	0.024	0.011	19.036	0.041	0.041	0.000	0.000	0.000	0.000
81	A	530	ILE	0	0.006	-0.006	20.764	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	531	ILE	0	-0.009	0.003	22.445	0.008	0.008	0.000	0.000	0.000	0.000
83	A	532	ASP	-1	-0.811	-0.901	24.477	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	533	ASN	0	0.037	0.007	26.090	0.005	0.005	0.000	0.000	0.000	0.000
85	A	534	SER	0	0.011	-0.003	29.022	0.007	0.007	0.000	0.000	0.000	0.000
86	A	535	LEU	0	-0.019	0.003	30.044	0.011	0.011	0.000	0.000	0.000	0.000
87	A	536	ASP	-1	-0.789	-0.902	32.186	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	537	PHE	0	0.009	-0.003	33.815	0.007	0.007	0.000	0.000	0.000	0.000
89	A	538	ILE	0	-0.034	-0.008	32.389	0.008	0.008	0.000	0.000	0.000	0.000
90	A	539	LYS	1	0.873	0.928	33.752	0.104	0.104	0.000	0.000	0.000	0.000
91	A	540	TRP	0	0.056	0.025	38.138	0.006	0.006	0.000	0.000	0.000	0.000
92	A	541	GLY	0	0.019	0.000	39.853	0.004	0.004	0.000	0.000	0.000	0.000
93	A	542	LEU	0	0.025	0.027	37.855	0.006	0.006	0.000	0.000	0.000	0.000
94	A	543	ASP	-1	-0.916	-0.948	41.900	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	544	ARG	1	0.811	0.901	44.186	0.050	0.050	0.000	0.000	0.000	0.000
96	A	545	LYS	1	0.782	0.888	45.378	0.037	0.037	0.000	0.000	0.000	0.000
97	A	546	TYR	0	-0.003	0.017	43.079	0.001	0.001	0.000	0.000	0.000	0.000
98	A	547	GLY	0	0.049	0.028	42.528	0.001	0.001	0.000	0.000	0.000	0.000
99	A	548	ILE	0	-0.022	-0.019	36.187	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	549	ILE	0	-0.003	-0.006	35.206	0.007	0.007	0.000	0.000	0.000	0.000
101	A	550	ASP	-1	-0.754	-0.859	29.857	-0.064	-0.064	0.000	0.000	0.000	0.000
102	A	551	VAL	0	-0.016	-0.011	29.828	0.011	0.011	0.000	0.000	0.000	0.000
103	A	552	ASN	0	0.002	-0.002	22.917	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	553	ILE	0	-0.027	-0.021	24.819	0.019	0.019	0.000	0.000	0.000	0.000
105	A	554	PRO	0	-0.024	-0.016	20.252	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	555	LEU	0	0.026	0.027	18.429	0.000	0.000	0.000	0.000	0.000	0.000
107	A	556	THR	0	0.001	0.000	18.715	0.030	0.030	0.000	0.000	0.000	0.000
108	A	557	LEU	0	-0.051	-0.014	12.918	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	558	PHE	0	-0.093	-0.060	9.434	0.034	0.034	0.000	0.000	0.000	0.000
110	A	559	GLU	-1	-0.811	-0.924	14.077	0.042	0.042	0.000	0.000	0.000	0.000
111	A	560	PRO	0	-0.074	-0.027	17.513	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	561	ASP	-1	-0.887	-0.947	19.616	-0.157	-0.157	0.000	0.000	0.000	0.000
113	A	562	ASN	0	0.027	0.005	20.996	0.021	0.021	0.000	0.000	0.000	0.000
114	A	563	TYR	0	-0.001	0.004	22.830	0.015	0.015	0.000	0.000	0.000	0.000
115	A	564	SER	0	0.026	-0.003	22.729	0.013	0.013	0.000	0.000	0.000	0.000
116	A	565	GLY	0	0.062	0.049	23.812	0.014	0.014	0.000	0.000	0.000	0.000
117	A	566	MET	0	-0.038	-0.013	24.685	0.007	0.007	0.000	0.000	0.000	0.000
118	A	567	ILE	0	-0.006	0.010	27.911	0.005	0.005	0.000	0.000	0.000	0.000
119	A	568	THR	0	0.030	0.013	25.915	0.012	0.012	0.000	0.000	0.000	0.000
120	A	569	SER	0	-0.040	-0.042	28.391	0.007	0.007	0.000	0.000	0.000	0.000
121	A	570	GLN	0	-0.056	-0.048	29.963	0.009	0.009	0.000	0.000	0.000	0.000
122	A	571	GLU	-1	-0.950	-0.960	30.507	0.040	0.040	0.000	0.000	0.000	0.000
123	A	572	VAL	0	0.004	-0.001	29.452	0.005	0.005	0.000	0.000	0.000	0.000
124	A	573	LEU	0	-0.003	-0.004	32.725	0.002	0.002	0.000	0.000	0.000	0.000
125	A	574	ILE	0	-0.020	0.002	35.460	0.000	0.000	0.000	0.000	0.000	0.000
126	A	575	TYR	0	-0.020	-0.019	35.222	0.000	0.000	0.000	0.000	0.000	0.000
127	A	576	LEU	0	-0.018	-0.030	34.194	0.001	0.001	0.000	0.000	0.000	0.000
128	A	577	TRP	0	-0.006	-0.001	37.845	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	578	ASP	-1	-0.763	-0.870	40.588	0.013	0.013	0.000	0.000	0.000	0.000
130	A	579	ASN	0	-0.024	-0.003	39.582	0.000	0.000	0.000	0.000	0.000	0.000
131	A	580	TYR	0	-0.038	-0.034	37.515	0.001	0.001	0.000	0.000	0.000	0.000
132	A	581	ILE	0	0.019	0.020	39.508	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	582	LYS	1	0.780	0.901	43.767	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	583	TYR	0	-0.060	-0.034	45.278	0.000	0.000	0.000	0.000	0.000	0.000
135	A	584	PHE	0	-0.004	-0.003	41.683	0.002	0.002	0.000	0.000	0.000	0.000
136	A	585	PRO	0	0.012	0.010	47.607	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	586	SER	0	-0.011	-0.006	50.211	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	587	VAL	0	-0.002	0.015	45.631	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	588	ALA	0	-0.064	-0.044	48.708	0.001	0.001	0.000	0.000	0.000	0.000
140	A	589	LYS	1	0.869	0.925	47.985	0.032	0.032	0.000	0.000	0.000	0.000
141	A	590	ILE	0	0.030	0.024	41.807	0.001	0.001	0.000	0.000	0.000	0.000
142	A	591	ALA	0	-0.021	-0.002	42.107	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	592	PHE	0	0.011	-0.001	37.384	0.002	0.002	0.000	0.000	0.000	0.000
144	A	593	ILE	0	0.028	0.016	34.453	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	594	GLY	0	0.002	-0.003	32.775	0.004	0.004	0.000	0.000	0.000	0.000
146	A	595	ILE	0	-0.012	-0.008	27.784	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	596	GLY	0	0.033	0.025	27.303	0.000	0.000	0.000	0.000	0.000	0.000
148	A	597	ASP	-1	-0.793	-0.914	25.180	-0.149	-0.149	0.000	0.000	0.000	0.000
149	A	598	SER	0	-0.019	-0.006	27.484	0.021	0.021	0.000	0.000	0.000	0.000
150	A	599	TYR	-1	-0.706	-0.849	28.977	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	600	SER	0	-0.051	-0.023	31.036	0.009	0.009	0.000	0.000	0.000	0.000
152	A	601	GLY	0	0.035	0.008	32.199	0.008	0.008	0.000	0.000	0.000	0.000
153	A	602	ILE	0	0.012	0.013	33.629	0.007	0.007	0.000	0.000	0.000	0.000
154	A	603	VAL	0	-0.023	-0.012	36.298	0.006	0.006	0.000	0.000	0.000	0.000
155	A	604	HIS	0	0.005	0.007	35.967	0.003	0.003	0.000	0.000	0.000	0.000
156	A	605	LEU	0	0.056	0.030	37.867	0.005	0.005	0.000	0.000	0.000	0.000
157	A	606	LEU	0	-0.038	-0.028	39.727	0.003	0.003	0.000	0.000	0.000	0.000
158	A	607	GLY	0	-0.027	-0.001	41.473	0.002	0.002	0.000	0.000	0.000	0.000
159	A	608	HIS	0	-0.042	-0.032	39.193	0.006	0.006	0.000	0.000	0.000	0.000
160	A	609	ARG	1	0.770	0.865	41.662	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	610	ASP	-1	-0.833	-0.903	44.907	-0.017	-0.017	0.000	0.000	0.000	0.000
162	A	611	THR	0	0.050	0.020	44.293	0.000	0.000	0.000	0.000	0.000	0.000
163	A	612	ARG	1	0.797	0.890	46.886	0.020	0.020	0.000	0.000	0.000	0.000
164	A	613	ALA	0	0.008	0.011	49.069	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	614	VAL	0	0.018	0.002	46.818	0.000	0.000	0.000	0.000	0.000	0.000
166	A	615	THR	0	0.020	0.011	43.545	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	616	LYS	1	0.762	0.885	45.818	0.026	0.026	0.000	0.000	0.000	0.000
168	A	617	THR	0	0.041	0.028	42.305	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	618	VAL	0	-0.059	-0.021	39.713	0.003	0.003	0.000	0.000	0.000	0.000
170	A	619	ILE	0	0.012	0.005	37.000	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	620	ASN	0	0.003	0.010	33.259	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	621	PHE	0	0.029	0.019	32.265	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	622	LEU	0	-0.006	-0.002	31.142	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	623	GLY	0	0.046	0.021	29.053	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	624	ASP	-1	-0.823	-0.916	25.363	-0.250	-0.250	0.000	0.000	0.000	0.000
176	A	625	LYS	1	0.860	0.927	23.420	0.252	0.252	0.000	0.000	0.000	0.000
177	A	626	GLN	0	-0.025	-0.014	28.510	0.016	0.016	0.000	0.000	0.000	0.000
178	A	627	LEU	0	0.032	0.013	30.978	0.007	0.007	0.000	0.000	0.000	0.000
179	A	628	LYS	1	0.834	0.906	29.062	0.120	0.120	0.000	0.000	0.000	0.000
180	A	629	PRO	0	-0.089	-0.036	35.253	0.002	0.002	0.000	0.000	0.000	0.000
181	A	630	LEU	0	0.050	0.034	38.445	0.003	0.003	0.000	0.000	0.000	0.000
182	A	631	VAL	0	-0.074	-0.053	40.799	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	632	PRO	0	-0.021	0.000	43.004	0.003	0.003	0.000	0.000	0.000	0.000
184	A	633	LEU	0	-0.001	0.003	42.535	0.001	0.001	0.000	0.000	0.000	0.000
185	A	634	VAL	0	-0.004	0.002	46.745	0.002	0.002	0.000	0.000	0.000	0.000
186	A	635	ASP	-1	-0.734	-0.829	49.317	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	636	GLU	-1	-0.850	-0.932	49.803	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	637	THR	0	-0.088	-0.081	51.115	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	638	LEU	0	0.005	0.012	45.171	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	639	SER	0	0.015	-0.004	46.928	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	640	GLU	-1	-0.870	-0.908	47.815	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	641	TRP	0	-0.020	-0.014	44.569	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	642	TYR	0	0.009	-0.016	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	643	PHE	0	-0.045	-0.007	45.015	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	644	LYS	1	0.786	0.868	46.597	0.039	0.039	0.000	0.000	0.000	0.000
196	A	645	ASN	0	-0.055	-0.027	46.648	0.001	0.001	0.000	0.000	0.000	0.000
197	A	646	SER	0	0.036	0.003	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	647	LEU	0	0.010	0.015	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	648	ILE	0	-0.029	-0.003	36.002	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	649	PHE	0	0.035	0.019	35.712	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	650	SER	0	-0.018	-0.025	33.551	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	651	ASN	0	0.041	0.031	28.113	0.009	0.009	0.000	0.000	0.000	0.000
203	A	652	ASN	0	0.011	0.003	32.652	0.006	0.006	0.000	0.000	0.000	0.000
204	A	653	SER	0	-0.088	-0.087	30.537	0.010	0.010	0.000	0.000	0.000	0.000
205	A	654	HIS	0	-0.057	-0.005	31.742	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	655	GLN	0	0.046	0.025	28.865	0.016	0.016	0.000	0.000	0.000	0.000
207	A	656	CYS	0	-0.108	-0.059	33.479	0.012	0.012	0.000	0.000	0.000	0.000
208	A	657	TRP	0	0.023	0.000	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	658	LYS	1	0.925	0.974	34.471	0.139	0.139	0.000	0.000	0.000	0.000
210	A	659	GLU	-1	-0.814	-0.922	36.286	-0.145	-0.145	0.000	0.000	0.000	0.000
211	A	660	ASN	0	-0.044	-0.028	38.143	0.014	0.014	0.000	0.000	0.000	0.000
212	A	661	GLU	-1	-0.911	-0.924	38.483	-0.106	-0.106	0.000	0.000	0.000	0.000
213	A	662	SER	0	0.028	0.009	41.882	0.000	0.000	0.000	0.000	0.000	0.000
214	A	663	ARG	1	0.859	0.911	44.468	0.091	0.091	0.000	0.000	0.000	0.000
215	A	664	LYS	1	0.930	0.957	41.249	0.096	0.096	0.000	0.000	0.000	0.000
216	A	665	PRO	0	0.095	0.069	40.087	0.004	0.004	0.000	0.000	0.000	0.000
217	A	666	ARG	1	0.843	0.916	41.955	0.079	0.079	0.000	0.000	0.000	0.000
218	A	667	LYS	1	0.952	0.956	43.195	0.046	0.046	0.000	0.000	0.000	0.000
219	A	668	LYS	1	0.955	0.995	40.491	0.061	0.061	0.000	0.000	0.000	0.000
220	A	669	PHE	0	0.000	-0.028	37.279	0.002	0.002	0.000	0.000	0.000	0.000
221	A	670	GLY	0	0.032	0.034	40.273	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	671	ARG	1	0.935	0.990	42.778	0.067	0.067	0.000	0.000	0.000	0.000
223	A	672	VAL	0	-0.006	0.000	37.936	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	673	LEU	0	-0.005	-0.006	39.453	0.003	0.003	0.000	0.000	0.000	0.000
225	A	674	ARG	1	0.813	0.912	36.964	0.150	0.150	0.000	0.000	0.000	0.000
226	A	675	CYS	0	-0.023	0.011	35.367	0.005	0.005	0.000	0.000	0.000	0.000
227	A	676	ASP	-1	-0.873	-0.939	37.263	-0.140	-0.140	0.000	0.000	0.000	0.000
228	A	677	THR	0	-0.083	-0.055	32.572	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	678	ASP	-1	-0.773	-0.878	28.733	-0.224	-0.224	0.000	0.000	0.000	0.000
230	A	679	GLY	0	-0.015	-0.009	27.004	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	680	LEU	0	0.016	-0.003	25.386	0.013	0.013	0.000	0.000	0.000	0.000
232	A	681	ASN	0	0.044	0.016	27.169	0.017	0.017	0.000	0.000	0.000	0.000
233	A	682	ASN	0	-0.032	-0.019	28.321	0.012	0.012	0.000	0.000	0.000	0.000
234	A	683	ILE	0	0.006	0.000	31.267	0.012	0.012	0.000	0.000	0.000	0.000
235	A	684	ILE	0	-0.033	-0.014	30.388	0.013	0.013	0.000	0.000	0.000	0.000
236	A	685	GLU	-1	-0.956	-0.979	32.889	-0.166	-0.166	0.000	0.000	0.000	0.000
237	A	686	GLU	-1	-0.789	-0.853	35.026	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	687	ARG	1	0.766	0.850	36.974	0.129	0.129	0.000	0.000	0.000	0.000
239	A	688	PHE	0	-0.008	0.005	36.198	0.009	0.009	0.000	0.000	0.000	0.000
240	A	689	GLU	-1	-0.938	-0.962	38.734	-0.083	-0.083	0.000	0.000	0.000	0.000
241	A	690	GLU	-1	-0.791	-0.894	41.884	-0.096	-0.096	0.000	0.000	0.000	0.000
242	A	691	ALA	0	-0.024	-0.017	39.438	0.006	0.006	0.000	0.000	0.000	0.000
243	A	692	THR	0	0.000	-0.010	40.691	0.005	0.005	0.000	0.000	0.000	0.000
244	A	693	ASP	-1	-0.931	-0.961	42.998	-0.067	-0.067	0.000	0.000	0.000	0.000
245	A	694	PHE	0	-0.066	-0.039	44.109	0.005	0.005	0.000	0.000	0.000	0.000
246	A	695	ILE	0	-0.062	-0.024	40.561	0.005	0.005	0.000	0.000	0.000	0.000
247	A	696	LEU	0	-0.030	-0.015	45.217	0.006	0.006	0.000	0.000	0.000	0.000
248	A	697	ASP	-1	-0.963	-0.946	48.201	-0.049	-0.049	0.000	0.000	0.000	0.000
249	A	698	SER	0	-0.060	-0.035	47.597	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:450:HIS)