FMO DATABASE

FMODB ID: NN87Q

Calculation Name: 1OTK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OTK

Chain ID: A

ChEMBL ID:

UniProt ID: P76079

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3230561.831667
FMO2-HF: Nuclear repulsion	3135027.441407
FMO2-HF: Total energy	-95534.39026
FMO2-MP2: Total energy	-95815.752117

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:1:HIS)

Summations of interaction energy for fragment #1(A:1: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.
-42.11	-31.658	8.937	-7.492	-11.897	-0.052

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.002

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	3	ASN	0	0.048	0.013	3.751	-3.523	-1.524	0.011	-0.801	-1.208	0.005
4	A	4	GLN	0	-0.015	-0.010	2.651	-5.702	-2.904	0.653	-1.125	-2.327	-0.007
5	A	5	LEU	0	0.048	0.029	3.216	-2.343	-0.246	0.266	-0.805	-1.558	0.005
6	A	6	THR	0	0.032	0.014	5.466	-0.053	0.091	-0.001	-0.008	-0.136	0.000
7	A	7	ALA	0	-0.006	-0.006	7.632	-0.183	-0.183	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.013	-0.011	7.634	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.008	-0.009	8.158	0.077	0.077	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.025	0.011	10.621	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.853	0.944	11.113	1.367	1.367	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.054	-0.016	11.906	0.036	0.036	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.046	0.001	14.960	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.695	-0.820	16.902	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.030	-0.019	17.682	0.026	0.026	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.065	-0.021	18.718	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.068	0.032	21.052	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.002	0.006	22.641	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.007	-0.008	24.347	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.046	-0.025	25.533	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.026	-0.020	27.331	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.796	0.899	29.083	0.082	0.082	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.017	-0.011	28.983	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.030	0.018	31.502	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.874	-0.894	33.276	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.089	-0.050	34.641	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.063	-0.021	37.001	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.007	-0.007	38.620	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.062	-0.027	40.183	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.032	-0.005	39.849	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.080	-0.038	41.527	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.891	-0.941	43.433	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.028	0.003	42.874	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.925	-0.962	41.383	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.010	-0.010	38.692	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.829	-0.925	38.031	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.001	-0.005	37.542	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.020	0.006	35.611	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.025	-0.015	33.526	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.025	0.015	32.485	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.003	-0.010	32.202	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.018	0.004	28.207	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.026	0.005	27.755	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.001	-0.007	27.519	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.823	-0.881	25.575	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.069	-0.037	23.260	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.016	0.004	22.715	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.019	-0.009	23.140	0.036	0.036	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.051	-0.059	19.314	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.010	-0.006	18.373	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.984	0.999	18.732	-0.136	-0.136	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.013	0.005	16.829	0.106	0.106	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.016	-0.008	12.838	0.083	0.083	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.002	0.002	13.969	0.097	0.097	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.010	0.025	15.725	0.121	0.121	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.041	-0.072	7.130	0.310	0.310	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.008	-0.022	10.900	0.292	0.292	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.010	0.019	11.807	0.208	0.208	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.964	-0.977	12.124	1.300	1.300	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.117	-0.048	6.113	0.333	0.333	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.052	-0.034	8.690	0.354	0.354	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.028	0.002	10.959	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-1.035	-1.025	12.719	0.830	0.830	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.011	0.011	15.881	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.835	-0.930	17.748	0.531	0.531	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.849	-0.959	19.123	0.414	0.414	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.894	-0.938	20.031	0.235	0.235	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.073	-0.036	20.422	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.001	0.042	15.772	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.024	-0.004	19.891	-0.062	-0.062	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.071	-0.042	22.718	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.118	-0.087	21.836	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.783	0.866	16.944	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.832	-0.913	21.654	0.038	0.038	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.876	-0.983	21.661	-0.073	-0.073	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.839	0.919	19.654	0.066	0.066	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.006	0.006	17.302	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.010	0.024	17.080	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.066	-0.034	15.138	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.001	-0.003	17.056	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.018	-0.004	18.857	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.040	-0.022	21.048	0.060	0.060	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.012	0.001	24.386	0.039	0.039	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.009	-0.013	23.263	0.024	0.024	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.667	-0.793	24.579	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.068	-0.037	27.391	0.030	0.030	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.011	-0.011	30.519	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.062	0.025	33.675	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.012	0.020	35.324	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.013	-0.007	38.462	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.114	0.022	37.511	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.031	0.016	37.859	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.819	-0.941	36.385	-0.130	-0.130	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.005	0.007	33.394	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.010	0.009	32.965	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.017	0.014	33.028	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.882	0.940	28.844	0.112	0.112	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.056	-0.039	27.381	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.009	0.000	28.338	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.011	-0.010	27.539	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.030	0.020	21.792	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.728	-0.844	23.640	-0.210	-0.210	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.005	0.001	24.671	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.062	-0.030	16.659	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.068	0.019	19.310	-0.087	-0.087	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.021	-0.003	20.138	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.017	0.020	21.088	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.038	0.013	13.770	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.002	-0.007	15.679	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.087	-0.073	17.306	0.042	0.042	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.922	0.949	15.363	0.972	0.972	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.019	0.021	9.867	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.086	-0.029	12.513	0.066	0.066	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-1.010	-1.006	13.923	-0.423	-0.423	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.052	-0.034	7.922	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.869	0.898	5.116	1.949	1.949	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.803	-0.847	5.686	2.430	2.430	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.038	0.007	7.410	-0.268	-0.268	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.080	0.041	9.304	-0.376	-0.376	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.005	-0.002	7.307	-0.222	-0.222	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.011	0.036	10.836	-0.140	-0.140	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.036	-0.025	12.793	-0.045	-0.045	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.004	-0.005	13.037	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.015	-0.001	13.389	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.007	-0.010	16.115	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.768	0.884	18.498	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.107	0.062	18.497	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.024	-0.002	19.924	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.868	0.918	21.525	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.827	-0.900	23.248	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.062	0.027	22.598	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.918	0.965	23.844	0.191	0.191	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.061	-0.027	27.245	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.075	-0.041	25.439	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.035	0.024	27.164	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.930	0.968	29.522	0.097	0.097	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.001	-0.001	32.425	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.002	-0.021	30.205	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.840	0.897	32.680	0.197	0.197	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.016	0.008	34.283	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.023	-0.008	36.776	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.016	-0.018	34.709	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.911	-0.964	37.801	-0.111	-0.111	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.962	0.993	40.084	0.081	0.081	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.108	-0.064	39.798	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.016	-0.017	41.717	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.030	0.002	42.958	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.010	0.013	45.635	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.062	-0.039	47.465	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.803	-0.900	48.419	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.022	-0.034	48.277	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.038	-0.018	45.231	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.134	0.084	44.170	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.073	-0.019	44.014	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.870	0.918	43.121	0.084	0.084	0.000	0.000	0.000	0.000
156	A	156	MET	0	0.026	0.078	37.849	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.037	0.036	39.167	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.045	-0.048	39.740	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.011	0.017	36.862	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.030	0.016	34.960	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.003	-0.012	34.971	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.802	0.909	35.584	0.118	0.118	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.000	0.003	31.437	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	TRP	0	0.079	0.040	30.631	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.904	0.981	30.056	0.176	0.176	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.015	-0.029	26.897	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.007	-0.019	25.704	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.037	0.024	24.854	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.790	-0.906	20.538	-0.486	-0.486	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.061	-0.027	20.046	-0.066	-0.066	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.013	-0.018	19.482	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.834	-0.874	18.705	-0.721	-0.721	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.074	-0.045	13.849	-0.032	-0.032	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.820	-0.914	11.392	-1.582	-1.582	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.877	-0.963	8.960	-1.651	-1.651	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.049	-0.018	6.504	-0.687	-0.687	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.772	-0.874	7.517	-2.576	-2.576	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.015	-0.010	9.342	-0.277	-0.277	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.026	0.026	5.424	0.038	0.038	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.053	0.012	2.936	-1.720	-0.809	0.166	-0.254	-0.822	0.000
181	A	181	SER	0	-0.089	-0.035	5.541	0.728	0.728	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.956	-0.969	7.922	-2.590	-2.590	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.939	-0.963	2.180	-33.438	-29.990	4.818	-3.795	-4.471	-0.053
184	A	184	GLY	0	0.003	0.006	6.378	0.857	0.857	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.057	-0.003	2.170	0.661	-0.284	3.024	-0.704	-1.375	-0.002
186	A	186	ALA	0	0.036	0.030	6.145	0.941	0.941	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.011	-0.005	8.450	0.050	0.050	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.768	-0.882	12.136	-1.532	-1.532	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.030	0.035	13.376	0.220	0.220	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.926	0.959	15.037	1.498	1.498	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.109	-0.081	16.599	0.115	0.115	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.030	-0.017	16.546	0.069	0.069	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.833	0.911	20.217	0.518	0.518	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.017	0.010	23.464	0.051	0.051	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.004	-0.003	22.979	0.042	0.042	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.006	-0.015	23.743	0.036	0.036	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.844	-0.908	25.560	-0.372	-0.372	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.050	-0.014	28.235	0.032	0.032	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.845	-0.910	28.087	-0.213	-0.213	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.026	-0.001	28.312	0.026	0.026	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.020	-0.003	30.862	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.016	0.009	33.353	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.029	0.014	33.960	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.013	-0.013	33.891	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.050	-0.032	37.011	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.898	-0.924	38.515	-0.149	-0.149	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.038	-0.009	39.190	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.055	-0.050	41.013	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.074	-0.035	39.175	0.005	0.005	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.010	-0.025	40.444	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.010	0.010	34.315	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.052	-0.021	34.814	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.003	0.009	35.448	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.850	-0.919	29.881	-0.357	-0.357	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.054	-0.042	31.992	0.024	0.024	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.012	0.003	30.413	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.067	-0.051	22.929	0.043	0.043	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.896	0.949	27.072	0.235	0.235	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.063	0.016	21.165	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.002	-0.006	19.937	0.040	0.040	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.059	0.049	19.364	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.841	0.909	14.228	1.160	1.160	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.910	0.960	14.884	0.551	0.551	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.066	0.047	15.944	0.051	0.051	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.129	-0.062	18.565	0.051	0.051	0.000	0.000	0.000	0.000
226	A	226	HIS	1	0.791	0.863	19.930	0.170	0.170	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.108	-0.071	24.218	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.929	-0.984	27.912	-0.090	-0.090	0.000	0.000	0.000	0.000
229	A	229	HIS	0	0.004	-0.012	29.756	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.015	0.028	23.187	0.012	0.012	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.092	0.053	27.541	0.020	0.020	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.036	-0.035	28.704	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.022	0.016	28.213	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.069	0.051	24.356	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.021	-0.001	28.361	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	GLH	0	-0.092	-0.078	31.510	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.003	0.009	25.491	0.012	0.012	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.015	0.001	27.911	0.015	0.015	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.075	-0.043	31.262	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.017	-0.023	33.286	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.057	0.043	29.848	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.833	0.927	32.279	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.070	0.000	36.110	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.012	0.003	35.188	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:1:HIS)