FMO DATABASE

FMODB ID: 3JZ4L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3240212.22487
FMO2-HF: Nuclear repulsion	3144675.981055
FMO2-HF: Total energy	-95536.243815
FMO2-MP2: Total energy	-95817.312468

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.
-41.738	-38.828	18.179	-9.376	-11.709	-0.095

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 : -0.029 / q_NPA : -0.034

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	0.025	0.017	3.302	-1.572	-0.422	0.069	-0.152	-1.066	0.004
4	A	4	GLN	0	-0.010	-0.007	2.287	-6.524	-4.507	2.299	-1.731	-2.585	-0.021
5	A	5	LEU	0	0.039	0.021	3.044	-1.463	0.256	0.413	-0.637	-1.495	0.004
6	A	6	THR	0	0.019	0.007	5.759	0.117	0.117	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.007	0.001	8.034	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.026	-0.013	8.329	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.000	-0.014	8.810	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.010	0.007	11.419	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.757	0.852	11.547	0.993	0.993	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.043	-0.007	12.811	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.060	0.025	15.904	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.686	-0.803	17.541	0.072	0.072	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.018	-0.018	18.464	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.072	-0.026	19.566	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.053	0.030	21.948	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.010	0.018	22.950	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.002	-0.001	24.950	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.058	-0.038	26.286	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.014	-0.024	28.017	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.782	0.873	29.554	0.042	0.042	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	-0.006	29.220	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.030	0.014	32.179	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.846	-0.882	33.730	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.072	-0.043	35.617	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.078	-0.027	37.655	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.014	-0.020	39.436	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.051	-0.021	41.289	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.021	-0.004	40.620	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.070	-0.035	42.410	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.793	-0.891	44.245	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.010	-0.006	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.929	-0.963	41.432	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.017	-0.004	39.119	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.806	-0.898	38.509	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.017	0.004	38.057	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.001	0.014	36.044	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.034	-0.021	34.141	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.040	0.023	33.096	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.077	-0.036	31.018	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.001	0.003	29.035	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.037	0.013	28.347	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.018	-0.017	28.171	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.821	-0.900	26.383	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.041	-0.017	23.463	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.047	0.021	23.350	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.035	-0.020	23.743	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.037	-0.054	19.937	0.016	0.016	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.031	-0.002	18.851	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.956	0.990	18.900	-0.184	-0.184	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.029	-0.014	17.501	0.104	0.104	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.017	-0.009	13.367	0.078	0.078	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.003	-0.003	14.080	0.127	0.127	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.006	-0.019	15.387	0.138	0.138	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.050	-0.050	6.915	0.403	0.403	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.022	-0.022	10.892	0.351	0.351	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.017	0.016	11.322	0.178	0.178	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.946	-0.980	11.452	1.535	1.535	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.106	-0.051	5.527	0.463	0.463	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.047	-0.020	7.731	0.345	0.345	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.033	-0.002	10.230	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-1.037	-1.021	11.905	0.760	0.760	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.014	0.014	14.954	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.819	-0.892	17.527	0.573	0.573	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.825	-0.916	18.717	0.482	0.482	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.875	-0.942	20.028	0.249	0.249	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.041	-0.057	20.208	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.002	0.025	15.306	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.000	0.010	19.757	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.042	-0.031	22.916	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.089	-0.065	22.481	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.772	0.862	17.135	-0.196	-0.196	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.804	-0.904	21.644	0.082	0.082	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.848	-0.954	21.561	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.796	0.878	19.820	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.045	-0.029	17.284	0.024	0.024	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.008	0.022	17.117	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.057	-0.040	14.839	-0.062	-0.062	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.023	-0.027	16.929	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.020	-0.003	18.631	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.040	-0.019	20.964	0.055	0.055	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.013	-0.001	24.300	0.030	0.030	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.014	-0.009	23.176	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.661	-0.794	24.316	-0.116	-0.116	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.037	-0.022	27.404	0.029	0.029	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.020	0.012	30.573	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.052	0.026	33.889	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.018	0.016	35.686	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.047	-0.047	38.544	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.081	0.029	38.171	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.047	0.015	38.642	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.768	-0.867	36.576	-0.109	-0.109	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.006	0.008	34.176	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.012	0.006	33.701	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.038	0.015	33.841	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.820	0.901	29.431	0.078	0.078	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.043	-0.033	28.245	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.008	-0.033	29.109	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.011	-0.012	28.249	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.030	0.027	22.333	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.743	-0.835	24.426	-0.174	-0.174	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.014	0.005	25.315	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.070	-0.033	17.275	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.075	0.021	20.579	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.024	-0.012	20.865	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.015	0.004	21.981	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.003	0.009	14.683	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.031	0.006	16.104	-0.056	-0.056	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.045	-0.050	17.976	0.044	0.044	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.902	0.944	16.274	0.892	0.892	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.004	0.010	10.637	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.072	-0.033	12.987	0.059	0.059	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.972	-0.991	14.287	-0.569	-0.569	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.070	-0.038	8.647	-0.121	-0.121	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.802	0.866	3.111	6.145	6.572	0.021	-0.128	-0.319	0.000
117	A	117	ASP	-1	-0.782	-0.856	5.591	1.757	1.757	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.027	0.000	7.146	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.059	0.036	9.693	-0.219	-0.219	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.008	-0.004	7.572	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.018	0.039	10.984	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.033	-0.021	12.949	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.030	0.018	13.352	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.029	0.006	14.026	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.026	-0.020	16.691	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.726	0.865	18.920	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.137	0.069	19.009	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.030	-0.005	20.401	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.861	0.924	22.044	0.042	0.042	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.839	-0.911	23.472	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.080	0.041	23.367	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.889	0.944	23.502	0.231	0.231	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.063	-0.028	27.718	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.072	-0.040	26.169	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.043	0.024	27.769	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.919	0.962	30.134	0.086	0.086	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.003	0.003	33.029	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.024	-0.052	30.845	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.800	0.853	33.296	0.190	0.190	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.004	0.007	35.048	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.019	-0.029	37.453	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.008	-0.021	35.795	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.837	-0.906	38.263	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.862	0.933	41.074	0.066	0.066	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.092	-0.051	40.622	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.036	-0.021	42.504	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.047	-0.022	43.753	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.005	0.016	46.373	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.041	-0.036	48.012	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.831	-0.912	49.242	-0.077	-0.077	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.032	-0.026	48.835	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.013	-0.004	46.015	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.131	0.083	44.798	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.082	-0.043	44.454	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.894	0.934	43.440	0.070	0.070	0.000	0.000	0.000	0.000
156	A	156	MET	0	0.053	0.048	38.926	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.041	0.026	39.655	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.039	-0.035	40.086	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.022	0.011	37.291	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.036	0.015	35.489	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.001	-0.006	35.239	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.760	0.869	35.748	0.099	0.099	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.017	0.013	31.738	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	TRP	0	0.074	0.028	30.770	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.875	0.944	29.879	0.146	0.146	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.001	-0.010	26.803	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.005	0.000	25.537	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.035	0.018	24.684	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.713	-0.862	19.982	-0.428	-0.428	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.051	-0.019	19.625	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.007	-0.012	19.578	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.795	-0.878	18.612	-0.650	-0.650	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.059	-0.020	14.000	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.764	-0.864	11.335	-1.230	-1.230	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.832	-0.933	8.935	-1.330	-1.330	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.056	-0.010	6.799	-0.714	-0.714	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.716	-0.849	7.241	-2.118	-2.118	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.016	0.014	9.817	-0.237	-0.237	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.041	0.031	5.487	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.043	0.018	3.567	-1.570	-1.081	0.013	-0.098	-0.403	0.000
181	A	181	SER	0	-0.070	-0.035	6.032	0.426	0.426	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.951	-0.976	8.437	-2.596	-2.596	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.821	-0.882	1.729	-38.543	-41.797	14.559	-6.356	-4.948	-0.080
184	A	184	GLY	0	-0.006	0.006	6.358	0.437	0.437	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.062	-0.012	2.461	-0.161	0.201	0.805	-0.274	-0.893	-0.002
186	A	186	ALA	0	0.022	0.019	6.771	0.914	0.914	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.002	-0.007	9.412	-0.045	-0.045	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.759	-0.866	13.101	-1.311	-1.311	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.032	0.023	13.909	0.163	0.163	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.908	0.930	15.004	1.470	1.470	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.092	-0.047	17.298	0.102	0.102	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.010	0.012	17.492	0.051	0.051	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.738	0.870	21.089	0.474	0.474	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.047	0.016	24.152	0.044	0.044	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.025	-0.013	23.603	0.039	0.039	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.008	-0.022	24.645	0.034	0.034	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.827	-0.911	26.464	-0.366	-0.366	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.039	-0.015	29.061	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.834	-0.867	28.863	-0.201	-0.201	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.018	0.000	29.342	0.024	0.024	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.004	-0.019	31.846	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.014	0.016	34.085	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.051	0.026	34.747	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.027	-0.021	34.681	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.071	-0.051	37.897	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.858	-0.885	38.364	-0.151	-0.151	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.019	0.004	40.136	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.034	-0.027	41.946	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.066	-0.024	40.567	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.049	-0.038	41.004	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.034	0.017	34.722	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.047	-0.019	34.966	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	GLN	0	0.007	0.012	35.536	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.766	-0.857	29.950	-0.325	-0.325	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.087	-0.057	31.753	0.022	0.022	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.013	-0.006	30.254	-0.020	-0.020	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.079	-0.046	22.762	0.039	0.039	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.881	0.941	26.574	0.204	0.204	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.019	0.007	20.949	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.020	0.001	19.532	0.031	0.031	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.001	0.015	18.929	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.777	0.863	14.137	0.998	0.998	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.851	0.915	13.524	0.705	0.705	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.068	0.065	15.509	0.039	0.039	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.098	-0.050	18.332	0.049	0.049	0.000	0.000	0.000	0.000
226	A	226	HIS	1	0.794	0.881	19.711	0.104	0.104	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.093	-0.070	24.111	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.888	-0.958	27.854	-0.066	-0.066	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.018	-0.017	29.779	0.023	0.023	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.007	0.016	22.823	0.013	0.013	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.070	0.035	27.383	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.050	-0.032	28.499	0.018	0.018	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.034	0.019	28.073	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.047	0.041	23.847	0.014	0.014	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.008	0.009	28.113	0.018	0.018	0.000	0.000	0.000	0.000
236	A	236	GLH	0	-0.093	-0.075	31.397	0.008	0.008	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.006	0.007	25.387	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.041	-0.030	27.320	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.070	-0.036	31.301	0.008	0.008	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.006	-0.008	33.300	0.004	0.004	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.016	0.019	28.544	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.856	0.937	32.277	-0.129	-0.129	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.057	-0.018	35.679	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.018	0.005	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000

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