FMO DATABASE

FMODB ID: NN78Q

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	OptH
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	-4202591.460465
FMO2-HF: Nuclear repulsion	4085829.399393
FMO2-HF: Total energy	-116762.061072
FMO2-MP2: Total energy	-117105.414393

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.
-18.65	-12.355	3.28	-3.638	-5.938	0.02

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 : 0.005 / q_NPA : -0.020

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	-0.043	-0.009	2.281	-13.668	-7.854	3.262	-3.511	-5.566	0.019
4	A	423	ILE	0	0.025	0.010	3.962	-2.503	-2.039	0.019	-0.122	-0.361	0.001
5	A	424	GLY	0	-0.042	-0.010	4.690	-0.585	-0.568	-0.001	-0.005	-0.011	0.000
6	A	425	PRO	0	-0.003	-0.013	5.729	0.323	0.323	0.000	0.000	0.000	0.000
7	A	426	GLU	-1	-0.935	-0.967	8.478	-0.333	-0.333	0.000	0.000	0.000	0.000
8	A	427	VAL	0	-0.030	-0.004	9.336	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	428	PRO	0	0.038	0.020	11.553	0.169	0.169	0.000	0.000	0.000	0.000
10	A	429	LYS	1	0.969	0.958	15.237	0.211	0.211	0.000	0.000	0.000	0.000
11	A	430	GLU	-1	-0.950	-0.969	18.053	-0.387	-0.387	0.000	0.000	0.000	0.000
12	A	431	ASP	-1	-0.909	-0.949	14.567	-0.877	-0.877	0.000	0.000	0.000	0.000
13	A	432	LEU	0	-0.120	-0.048	14.509	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	433	ILE	0	-0.002	-0.005	17.376	0.031	0.031	0.000	0.000	0.000	0.000
15	A	434	TRP	0	-0.054	-0.052	19.540	0.017	0.017	0.000	0.000	0.000	0.000
16	A	435	GLN	0	-0.012	-0.019	21.517	0.005	0.005	0.000	0.000	0.000	0.000
17	A	436	ASP	-1	-0.915	-0.918	23.925	-0.151	-0.151	0.000	0.000	0.000	0.000
18	A	437	PRO	0	0.013	-0.001	27.544	0.001	0.001	0.000	0.000	0.000	0.000
19	A	438	LEU	0	0.003	0.002	27.669	0.015	0.015	0.000	0.000	0.000	0.000
20	A	439	PRO	0	-0.036	-0.020	31.457	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	440	GLN	0	-0.019	-0.020	34.503	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	441	PRO	0	-0.008	0.015	30.912	0.005	0.005	0.000	0.000	0.000	0.000
23	A	442	ILE	0	0.002	0.007	29.339	0.008	0.008	0.000	0.000	0.000	0.000
24	A	443	TYR	0	-0.051	-0.025	29.741	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	444	ASN	0	-0.049	-0.043	25.366	0.023	0.023	0.000	0.000	0.000	0.000
26	A	445	PRO	0	-0.016	0.013	27.627	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	446	THR	0	0.040	0.021	24.723	0.007	0.007	0.000	0.000	0.000	0.000
28	A	447	GLU	-1	-0.925	-0.978	27.886	-0.195	-0.195	0.000	0.000	0.000	0.000
29	A	448	GLN	0	-0.060	-0.044	26.764	0.004	0.004	0.000	0.000	0.000	0.000
30	A	449	ASP	-1	-0.764	-0.883	28.064	-0.259	-0.259	0.000	0.000	0.000	0.000
31	A	450	ILE	0	-0.044	-0.031	30.284	0.016	0.016	0.000	0.000	0.000	0.000
32	A	451	ILE	0	-0.013	-0.013	31.397	0.013	0.013	0.000	0.000	0.000	0.000
33	A	452	ASP	-1	-0.841	-0.907	30.267	-0.257	-0.257	0.000	0.000	0.000	0.000
34	A	453	LEU	0	-0.040	-0.022	33.637	0.013	0.013	0.000	0.000	0.000	0.000
35	A	454	LYS	1	0.892	0.947	36.218	0.160	0.160	0.000	0.000	0.000	0.000
36	A	455	PHE	0	-0.018	-0.004	34.330	0.010	0.010	0.000	0.000	0.000	0.000
37	A	456	ALA	0	0.020	0.012	37.402	0.007	0.007	0.000	0.000	0.000	0.000
38	A	457	ILE	0	0.026	0.009	39.227	0.009	0.009	0.000	0.000	0.000	0.000
39	A	458	ALA	0	-0.050	0.041	41.726	0.009	0.009	0.000	0.000	0.000	0.000
40	A	459	ASP	-1	-0.915	-0.959	41.711	-0.144	-0.144	0.000	0.000	0.000	0.000
41	A	460	SER	0	-0.153	-0.138	43.692	0.003	0.003	0.000	0.000	0.000	0.000
42	A	461	GLY	0	-0.034	-0.015	45.091	0.004	0.004	0.000	0.000	0.000	0.000
43	A	462	LEU	0	-0.033	-0.005	46.314	0.006	0.006	0.000	0.000	0.000	0.000
44	A	463	SER	0	-0.037	-0.041	49.310	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	464	VAL	0	0.026	0.000	50.545	0.000	0.000	0.000	0.000	0.000	0.000
46	A	465	SER	0	0.014	0.022	51.702	0.001	0.001	0.000	0.000	0.000	0.000
47	A	466	GLU	-1	-0.846	-0.894	51.731	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	467	LEU	0	-0.011	-0.001	46.155	0.001	0.001	0.000	0.000	0.000	0.000
49	A	468	VAL	0	0.018	0.000	49.288	0.001	0.001	0.000	0.000	0.000	0.000
50	A	469	SER	0	-0.040	-0.038	51.341	0.004	0.004	0.000	0.000	0.000	0.000
51	A	470	VAL	0	-0.024	-0.020	47.942	0.003	0.003	0.000	0.000	0.000	0.000
52	A	471	ALA	0	0.014	0.022	47.585	0.001	0.001	0.000	0.000	0.000	0.000
53	A	472	TRP	0	-0.017	-0.022	48.829	0.002	0.002	0.000	0.000	0.000	0.000
54	A	473	ALA	0	-0.020	-0.012	51.991	0.003	0.003	0.000	0.000	0.000	0.000
55	A	474	SER	0	-0.051	-0.015	46.628	0.004	0.004	0.000	0.000	0.000	0.000
56	A	475	ALA	0	0.040	0.022	48.391	0.002	0.002	0.000	0.000	0.000	0.000
57	A	476	SER	0	-0.046	-0.022	49.872	0.004	0.004	0.000	0.000	0.000	0.000
58	A	477	THR	0	-0.002	-0.018	51.878	0.004	0.004	0.000	0.000	0.000	0.000
59	A	478	PHE	0	-0.006	0.014	49.370	0.003	0.003	0.000	0.000	0.000	0.000
60	A	479	ARG	1	0.857	0.905	52.795	0.036	0.036	0.000	0.000	0.000	0.000
61	A	480	GLY	0	0.014	-0.007	53.743	0.001	0.001	0.000	0.000	0.000	0.000
62	A	481	GLY	0	-0.089	-0.043	54.823	0.002	0.002	0.000	0.000	0.000	0.000
63	A	482	ASP	-1	-0.852	-0.922	55.119	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	483	LYS	1	0.885	0.950	49.784	0.030	0.030	0.000	0.000	0.000	0.000
65	A	484	ARG	1	0.947	1.003	49.020	0.029	0.029	0.000	0.000	0.000	0.000
66	A	485	GLY	0	0.036	0.012	50.498	0.000	0.000	0.000	0.000	0.000	0.000
67	A	486	GLY	0	-0.013	-0.007	48.450	0.000	0.000	0.000	0.000	0.000	0.000
68	A	487	ALA	0	0.032	0.014	45.243	0.000	0.000	0.000	0.000	0.000	0.000
69	A	488	ASN	0	0.003	0.007	40.331	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	489	GLY	0	0.025	0.005	42.592	0.005	0.005	0.000	0.000	0.000	0.000
71	A	490	ALA	0	-0.003	-0.003	43.708	0.000	0.000	0.000	0.000	0.000	0.000
72	A	491	ARG	1	0.949	0.946	45.631	0.052	0.052	0.000	0.000	0.000	0.000
73	A	492	LEU	0	-0.039	-0.003	48.979	0.002	0.002	0.000	0.000	0.000	0.000
74	A	493	ALA	0	-0.004	-0.008	47.056	0.000	0.000	0.000	0.000	0.000	0.000
75	A	494	LEU	0	-0.045	-0.008	46.917	0.000	0.000	0.000	0.000	0.000	0.000
76	A	495	MET	0	-0.015	0.031	50.754	0.000	0.000	0.000	0.000	0.000	0.000
77	A	496	PRO	0	0.053	-0.007	53.823	0.001	0.001	0.000	0.000	0.000	0.000
78	A	497	GLN	0	0.026	0.000	51.981	0.001	0.001	0.000	0.000	0.000	0.000
79	A	498	ARG	1	0.792	0.902	48.867	0.075	0.075	0.000	0.000	0.000	0.000
80	A	499	ASP	-1	-0.893	-0.973	54.480	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	500	TRP	0	-0.032	0.017	56.565	0.000	0.000	0.000	0.000	0.000	0.000
82	A	501	ASP	-1	-0.814	-0.902	59.485	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	502	VAL	0	-0.083	-0.040	58.648	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	503	ASN	0	-0.041	-0.043	55.419	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	504	ALA	0	0.052	0.037	56.275	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	505	ALA	0	-0.023	-0.022	57.382	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	506	ALA	0	0.014	-0.006	52.770	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	507	VAL	0	0.031	0.013	52.325	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	508	ARG	1	0.907	0.981	52.688	0.069	0.069	0.000	0.000	0.000	0.000
90	A	509	ALA	0	0.036	0.009	49.723	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	510	LEU	0	-0.018	-0.001	47.212	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	511	PRO	0	-0.002	0.004	46.657	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	512	VAL	0	0.009	0.006	45.073	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	513	LEU	0	0.033	0.019	43.073	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	514	GLU	-1	-0.832	-0.920	41.916	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	515	LYS	1	0.789	0.900	41.485	0.129	0.129	0.000	0.000	0.000	0.000
97	A	516	ILE	0	0.059	0.034	38.419	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	517	GLN	0	0.019	0.004	36.924	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	518	LYS	1	0.859	0.932	36.628	0.108	0.108	0.000	0.000	0.000	0.000
100	A	519	GLU	-1	-0.919	-0.961	35.849	-0.167	-0.167	0.000	0.000	0.000	0.000
101	A	520	SER	0	-0.014	0.014	33.142	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	521	GLY	0	0.011	-0.003	31.955	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	522	LYS	1	0.940	0.970	25.947	0.274	0.274	0.000	0.000	0.000	0.000
104	A	523	ALA	0	-0.028	-0.027	31.556	0.002	0.002	0.000	0.000	0.000	0.000
105	A	524	SER	0	0.032	0.005	34.406	0.001	0.001	0.000	0.000	0.000	0.000
106	A	525	LEU	0	-0.001	-0.030	37.397	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	526	ALA	0	-0.058	-0.034	40.537	0.001	0.001	0.000	0.000	0.000	0.000
108	A	527	ASP	-1	-0.781	-0.896	36.210	-0.116	-0.116	0.000	0.000	0.000	0.000
109	A	528	ILE	0	-0.016	0.010	37.379	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	529	ILE	0	-0.033	-0.017	40.465	0.001	0.001	0.000	0.000	0.000	0.000
111	A	530	VAL	0	0.007	-0.001	42.101	0.002	0.002	0.000	0.000	0.000	0.000
112	A	531	LEU	0	-0.014	-0.005	37.453	0.001	0.001	0.000	0.000	0.000	0.000
113	A	532	ALA	0	0.025	0.014	41.459	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	533	GLY	0	0.046	0.004	44.342	0.002	0.002	0.000	0.000	0.000	0.000
115	A	534	VAL	0	-0.055	-0.020	41.076	0.002	0.002	0.000	0.000	0.000	0.000
116	A	535	VAL	0	0.012	0.008	41.630	0.000	0.000	0.000	0.000	0.000	0.000
117	A	536	GLY	0	-0.009	-0.007	44.143	0.001	0.001	0.000	0.000	0.000	0.000
118	A	537	VAL	0	0.008	-0.010	47.349	0.003	0.003	0.000	0.000	0.000	0.000
119	A	538	GLU	-1	-0.851	-0.925	41.629	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	539	LYS	1	0.927	0.981	45.935	0.119	0.119	0.000	0.000	0.000	0.000
121	A	540	ALA	0	0.007	0.010	48.026	0.002	0.002	0.000	0.000	0.000	0.000
122	A	541	ALA	0	0.001	0.010	48.299	0.004	0.004	0.000	0.000	0.000	0.000
123	A	542	SER	0	0.009	-0.012	47.048	0.000	0.000	0.000	0.000	0.000	0.000
124	A	543	ALA	0	-0.051	-0.014	49.342	0.001	0.001	0.000	0.000	0.000	0.000
125	A	544	ALA	0	-0.051	-0.021	52.547	0.004	0.004	0.000	0.000	0.000	0.000
126	A	545	GLY	0	-0.027	-0.013	52.163	0.003	0.003	0.000	0.000	0.000	0.000
127	A	546	LEU	0	-0.022	-0.013	49.893	0.000	0.000	0.000	0.000	0.000	0.000
128	A	547	SER	0	-0.015	-0.005	44.284	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	548	ILE	0	-0.016	-0.013	45.097	0.003	0.003	0.000	0.000	0.000	0.000
130	A	549	HIS	0	0.032	0.020	37.990	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	550	VAL	0	-0.016	-0.007	42.305	0.008	0.008	0.000	0.000	0.000	0.000
132	A	551	PRO	0	-0.059	-0.027	40.130	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	552	PHE	0	0.043	0.005	36.004	0.005	0.005	0.000	0.000	0.000	0.000
134	A	553	ALA	0	-0.004	0.006	36.522	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	554	PRO	0	0.055	0.031	32.949	0.008	0.008	0.000	0.000	0.000	0.000
136	A	555	GLY	0	-0.002	-0.008	34.582	0.006	0.006	0.000	0.000	0.000	0.000
137	A	556	ARG	1	0.829	0.941	35.530	0.102	0.102	0.000	0.000	0.000	0.000
138	A	557	VAL	0	0.003	0.017	36.442	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	558	ASP	-1	-0.745	-0.853	38.915	-0.097	-0.097	0.000	0.000	0.000	0.000
140	A	559	ALA	0	-0.022	-0.006	41.236	0.003	0.003	0.000	0.000	0.000	0.000
141	A	560	ARG	1	0.939	0.958	42.707	0.053	0.053	0.000	0.000	0.000	0.000
142	A	561	GLN	0	0.028	-0.003	45.457	0.000	0.000	0.000	0.000	0.000	0.000
143	A	562	ASP	-1	-0.845	-0.930	48.024	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	563	GLN	0	-0.090	-0.055	42.330	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	564	THR	0	0.021	0.010	47.626	0.001	0.001	0.000	0.000	0.000	0.000
146	A	565	ASP	-1	-0.869	-0.926	50.036	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	566	ILE	0	-0.098	-0.035	49.425	0.003	0.003	0.000	0.000	0.000	0.000
148	A	567	GLU	-1	-0.852	-0.912	48.434	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	568	MET	0	-0.053	-0.026	52.311	0.001	0.001	0.000	0.000	0.000	0.000
150	A	569	PHE	0	-0.071	-0.044	50.122	0.002	0.002	0.000	0.000	0.000	0.000
151	A	570	GLU	-1	-0.874	-0.931	55.575	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	571	LEU	0	-0.036	-0.019	52.326	0.000	0.000	0.000	0.000	0.000	0.000
153	A	572	LEU	0	0.007	0.002	56.952	0.000	0.000	0.000	0.000	0.000	0.000
154	A	573	GLU	-1	-0.903	-0.954	59.683	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	574	PRO	0	-0.055	-0.023	59.114	0.002	0.002	0.000	0.000	0.000	0.000
156	A	575	ILE	0	0.056	0.022	62.012	0.000	0.000	0.000	0.000	0.000	0.000
157	A	576	ALA	0	-0.005	-0.024	64.162	0.000	0.000	0.000	0.000	0.000	0.000
158	A	577	ASP	-1	-0.757	-0.868	58.502	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	578	GLY	0	0.028	0.010	62.023	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	579	PHE	0	-0.020	-0.024	58.181	0.000	0.000	0.000	0.000	0.000	0.000
161	A	580	ARG	1	0.854	0.935	56.352	0.055	0.055	0.000	0.000	0.000	0.000
162	A	581	ASN	0	-0.056	-0.029	60.814	0.002	0.002	0.000	0.000	0.000	0.000
163	A	582	TYR	0	0.031	0.032	62.906	0.000	0.000	0.000	0.000	0.000	0.000
164	A	583	ARG	1	0.805	0.852	64.815	0.035	0.035	0.000	0.000	0.000	0.000
165	A	584	ALA	0	0.009	0.031	66.667	0.000	0.000	0.000	0.000	0.000	0.000
166	A	585	ARG	1	0.992	0.979	68.298	0.031	0.031	0.000	0.000	0.000	0.000
167	A	586	LEU	0	0.004	0.006	72.027	0.000	0.000	0.000	0.000	0.000	0.000
168	A	587	ASP	-1	-0.925	-0.969	72.687	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	588	VAL	0	-0.011	-0.023	75.817	0.001	0.001	0.000	0.000	0.000	0.000
170	A	589	SER	0	0.053	0.060	71.809	0.001	0.001	0.000	0.000	0.000	0.000
171	A	590	THR	0	-0.025	-0.002	73.067	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	591	THR	0	0.036	-0.039	68.933	0.000	0.000	0.000	0.000	0.000	0.000
173	A	592	GLU	-1	-0.765	-0.849	68.521	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	593	SER	0	-0.062	-0.025	68.143	0.000	0.000	0.000	0.000	0.000	0.000
175	A	594	LEU	0	0.075	0.028	66.753	0.000	0.000	0.000	0.000	0.000	0.000
176	A	595	LEU	0	-0.038	0.008	62.392	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	596	ILE	0	0.011	-0.010	63.065	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	597	ASP	-1	-0.879	-0.939	63.195	-0.032	-0.032	0.000	0.000	0.000	0.000
179	A	598	LYS	1	0.908	0.960	57.219	0.046	0.046	0.000	0.000	0.000	0.000
180	A	599	ALA	0	0.005	-0.010	58.997	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	600	GLN	0	-0.054	-0.024	58.308	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	601	GLN	0	-0.007	0.014	57.788	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	602	LEU	0	-0.001	0.009	53.514	0.000	0.000	0.000	0.000	0.000	0.000
184	A	603	THR	0	-0.103	-0.052	53.668	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	604	LEU	0	-0.022	-0.002	53.942	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	605	THR	0	-0.023	-0.015	56.526	0.003	0.003	0.000	0.000	0.000	0.000
187	A	606	ALA	0	0.025	0.001	58.775	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	607	PRO	0	0.035	-0.004	58.642	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	608	GLU	-1	-0.762	-0.871	53.535	-0.052	-0.052	0.000	0.000	0.000	0.000
190	A	609	MET	0	-0.016	0.012	57.002	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	610	THR	0	-0.009	-0.026	59.319	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	611	ALA	0	0.015	0.011	56.486	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	612	LEU	0	0.011	0.004	53.086	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	613	VAL	0	0.005	0.011	56.943	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	614	GLY	0	0.033	0.021	60.375	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	615	GLY	0	0.005	-0.009	56.530	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	616	MET	0	-0.026	-0.024	55.385	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	617	ARG	1	0.766	0.887	57.508	0.051	0.051	0.000	0.000	0.000	0.000
199	A	618	VAL	0	-0.011	0.007	57.915	0.000	0.000	0.000	0.000	0.000	0.000
200	A	619	LEU	0	-0.010	0.000	52.924	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	620	GLY	0	-0.015	-0.005	56.553	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	621	ALA	0	-0.009	-0.005	56.283	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	622	ASN	0	-0.063	-0.039	58.043	0.001	0.001	0.000	0.000	0.000	0.000
204	A	623	PHE	0	0.005	-0.003	60.008	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	624	ASP	-1	-0.867	-0.932	61.007	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	625	GLY	0	-0.038	-0.016	62.285	0.000	0.000	0.000	0.000	0.000	0.000
207	A	626	SER	0	-0.043	-0.008	63.137	0.000	0.000	0.000	0.000	0.000	0.000
208	A	627	LYS	1	1.023	0.989	65.093	0.049	0.049	0.000	0.000	0.000	0.000
209	A	628	ASN	0	0.018	0.028	67.208	0.000	0.000	0.000	0.000	0.000	0.000
210	A	629	GLY	0	0.019	-0.005	66.444	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	630	VAL	0	-0.050	-0.022	63.056	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	631	PHE	0	-0.094	-0.024	65.247	0.000	0.000	0.000	0.000	0.000	0.000
213	A	632	THR	0	-0.038	-0.078	61.769	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	633	ASP	-1	-0.900	-0.934	64.925	-0.056	-0.056	0.000	0.000	0.000	0.000
215	A	634	ARG	1	0.791	0.888	59.553	0.066	0.066	0.000	0.000	0.000	0.000
216	A	635	VAL	0	0.034	0.007	58.674	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	636	GLY	0	-0.033	-0.013	55.623	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	637	VAL	0	-0.022	-0.008	54.242	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	638	LEU	0	-0.006	0.004	51.783	0.004	0.004	0.000	0.000	0.000	0.000
220	A	639	SER	0	-0.011	-0.001	55.169	0.000	0.000	0.000	0.000	0.000	0.000
221	A	640	ASN	0	0.020	0.003	58.144	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	641	ASP	-1	-0.733	-0.842	60.778	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	642	PHE	0	-0.022	-0.001	62.630	0.002	0.002	0.000	0.000	0.000	0.000
224	A	643	PHE	0	0.020	-0.018	60.223	0.002	0.002	0.000	0.000	0.000	0.000
225	A	644	VAL	0	0.015	0.019	64.614	0.002	0.002	0.000	0.000	0.000	0.000
226	A	645	ASN	0	-0.024	-0.026	66.758	0.003	0.003	0.000	0.000	0.000	0.000
227	A	646	LEU	0	-0.042	-0.012	67.778	0.002	0.002	0.000	0.000	0.000	0.000
228	A	647	LEU	0	-0.084	-0.044	68.496	0.002	0.002	0.000	0.000	0.000	0.000
229	A	648	ASP	-1	-0.828	-0.894	71.593	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	649	MET	0	-0.028	-0.030	73.236	0.001	0.001	0.000	0.000	0.000	0.000
231	A	650	ARG	1	0.839	0.914	75.278	0.043	0.043	0.000	0.000	0.000	0.000
232	A	651	TYR	0	-0.004	-0.001	72.518	0.000	0.000	0.000	0.000	0.000	0.000
233	A	652	GLU	-1	-0.968	-0.983	77.227	-0.031	-0.031	0.000	0.000	0.000	0.000
234	A	653	TRP	0	0.031	0.012	72.019	0.000	0.000	0.000	0.000	0.000	0.000
235	A	654	LYS	1	0.873	0.936	78.617	0.033	0.033	0.000	0.000	0.000	0.000
236	A	655	ALA	0	0.011	0.013	79.446	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	656	THR	0	0.019	0.001	78.219	0.000	0.000	0.000	0.000	0.000	0.000
238	A	657	ASP	-1	-0.824	-0.896	80.226	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	658	GLU	-1	-0.936	-0.970	82.381	-0.028	-0.028	0.000	0.000	0.000	0.000
240	A	659	SER	0	-0.033	-0.023	78.821	0.000	0.000	0.000	0.000	0.000	0.000
241	A	660	LYS	1	0.807	0.898	79.197	0.028	0.028	0.000	0.000	0.000	0.000
242	A	661	GLU	-1	-0.791	-0.849	72.804	-0.035	-0.035	0.000	0.000	0.000	0.000
243	A	662	LEU	0	-0.013	-0.004	73.466	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	663	PHE	0	-0.049	-0.034	74.405	0.002	0.002	0.000	0.000	0.000	0.000
245	A	664	GLU	-1	-0.865	-0.946	75.154	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	665	GLY	0	-0.005	-0.003	75.513	0.001	0.001	0.000	0.000	0.000	0.000
247	A	666	ARG	1	0.857	0.929	76.447	0.035	0.035	0.000	0.000	0.000	0.000
248	A	667	ASP	-1	-0.771	-0.889	77.020	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	668	ARG	1	0.832	0.906	78.875	0.035	0.035	0.000	0.000	0.000	0.000
250	A	669	GLU	-1	-0.922	-0.941	80.128	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	670	THR	0	-0.032	-0.023	79.644	0.001	0.001	0.000	0.000	0.000	0.000
252	A	671	GLY	0	-0.027	-0.002	82.293	0.000	0.000	0.000	0.000	0.000	0.000
253	A	672	GLU	-1	-0.958	-0.972	76.374	-0.044	-0.044	0.000	0.000	0.000	0.000
254	A	673	VAL	0	-0.032	-0.022	76.295	0.000	0.000	0.000	0.000	0.000	0.000
255	A	674	LYS	1	0.945	0.990	71.187	0.047	0.047	0.000	0.000	0.000	0.000
256	A	675	PHE	0	-0.003	-0.001	68.779	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	676	THR	0	0.019	0.004	71.488	0.001	0.001	0.000	0.000	0.000	0.000
258	A	677	ALA	0	0.010	0.006	70.530	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	678	SER	0	0.045	0.023	68.526	0.002	0.002	0.000	0.000	0.000	0.000
260	A	679	ARG	1	0.819	0.860	71.238	0.032	0.032	0.000	0.000	0.000	0.000
261	A	680	ALA	0	-0.034	-0.013	66.238	0.000	0.000	0.000	0.000	0.000	0.000
262	A	681	ASP	-1	-0.709	-0.842	66.341	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	682	LEU	0	0.054	0.012	68.168	0.000	0.000	0.000	0.000	0.000	0.000
264	A	683	VAL	0	-0.022	0.010	68.104	0.001	0.001	0.000	0.000	0.000	0.000
265	A	684	PHE	0	0.013	0.002	63.589	0.001	0.001	0.000	0.000	0.000	0.000
266	A	685	GLY	0	0.018	0.025	68.269	0.000	0.000	0.000	0.000	0.000	0.000
267	A	686	SER	0	-0.065	-0.040	71.329	0.001	0.001	0.000	0.000	0.000	0.000
268	A	687	ASN	0	0.029	0.012	70.104	0.001	0.001	0.000	0.000	0.000	0.000
269	A	688	SER	0	0.013	0.000	70.974	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	689	VAL	0	0.026	0.021	66.266	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	690	LEU	0	0.011	0.006	64.900	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	691	ARG	1	0.937	0.969	66.643	0.035	0.035	0.000	0.000	0.000	0.000
273	A	692	ALA	0	0.023	0.013	67.716	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	693	VAL	0	-0.035	-0.017	61.818	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	694	ALA	0	-0.017	-0.010	63.898	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	695	GLU	-1	-0.941	-0.991	65.511	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	696	VAL	0	-0.051	-0.010	61.470	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	697	TYR	0	-0.080	-0.061	57.517	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	698	ALA	0	-0.009	-0.007	62.324	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	699	SER	0	-0.039	-0.002	64.079	0.000	0.000	0.000	0.000	0.000	0.000
281	A	700	SER	0	0.010	-0.001	63.625	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	701	ASP	-1	-0.947	-0.973	60.601	-0.057	-0.057	0.000	0.000	0.000	0.000
283	A	702	ALA	0	-0.014	0.005	59.509	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	703	HIS	0	-0.049	-0.029	55.091	0.001	0.001	0.000	0.000	0.000	0.000
285	A	704	GLU	-1	-0.874	-0.940	51.651	-0.082	-0.082	0.000	0.000	0.000	0.000
286	A	705	LYS	1	0.864	0.933	53.591	0.054	0.054	0.000	0.000	0.000	0.000
287	A	706	PHE	0	0.021	0.014	55.091	0.001	0.001	0.000	0.000	0.000	0.000
288	A	707	VAL	0	0.038	0.027	50.741	0.000	0.000	0.000	0.000	0.000	0.000
289	A	708	LYS	1	0.960	0.972	49.159	0.065	0.065	0.000	0.000	0.000	0.000
290	A	709	ASP	-1	-0.860	-0.930	50.774	-0.059	-0.059	0.000	0.000	0.000	0.000
291	A	710	PHE	0	-0.039	-0.009	51.337	0.001	0.001	0.000	0.000	0.000	0.000
292	A	711	VAL	0	0.031	0.014	46.584	0.000	0.000	0.000	0.000	0.000	0.000
293	A	712	ALA	0	-0.020	-0.001	48.115	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	713	ALA	0	0.019	0.010	49.043	0.001	0.001	0.000	0.000	0.000	0.000
295	A	714	TRP	0	0.016	0.005	47.063	0.003	0.003	0.000	0.000	0.000	0.000
296	A	715	VAL	0	-0.001	-0.008	43.866	0.000	0.000	0.000	0.000	0.000	0.000
297	A	716	LYS	1	0.847	0.921	46.272	0.049	0.049	0.000	0.000	0.000	0.000
298	A	717	VAL	0	-0.031	-0.017	48.167	0.002	0.002	0.000	0.000	0.000	0.000
299	A	718	MET	0	-0.021	-0.008	44.925	0.000	0.000	0.000	0.000	0.000	0.000
300	A	719	ASN	0	-0.029	-0.018	41.985	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	720	LEU	0	-0.038	0.002	44.946	0.003	0.003	0.000	0.000	0.000	0.000
302	A	721	ASP	-1	-0.861	-0.934	44.739	-0.061	-0.061	0.000	0.000	0.000	0.000
303	A	722	ARG	1	0.749	0.876	37.032	0.088	0.088	0.000	0.000	0.000	0.000
304	A	723	PHE	0	-0.040	-0.042	41.851	0.001	0.001	0.000	0.000	0.000	0.000
305	A	724	ASP	-1	-0.861	-0.912	37.383	-0.069	-0.069	0.000	0.000	0.000	0.000
306	A	725	LEU	0	-0.060	-0.017	36.222	-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)