FMO DATABASE

FMODB ID: JQYR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3230129.503272
FMO2-HF: Nuclear repulsion	3134593.807927
FMO2-HF: Total energy	-95535.695345
FMO2-MP2: Total energy	-95816.856562

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.
-48.899	-43.526	18.118	-10.528	-12.962	-0.096

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 : -0.031 / q_NPA : -0.038

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	0.006	3.276	-2.355	-0.896	0.046	-0.231	-1.274	0.004
4	A	4	GLN	0	-0.008	-0.009	2.599	-4.993	-2.037	1.225	-1.563	-2.617	-0.010
5	A	5	LEU	0	0.051	0.030	3.151	-2.173	-0.181	0.310	-0.780	-1.522	0.006
6	A	6	THR	0	0.019	0.012	5.755	-0.154	-0.154	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.004	-0.006	7.618	-0.240	-0.240	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.015	-0.007	8.062	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.002	-0.015	8.671	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.026	0.012	11.328	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.808	0.901	11.357	0.999	0.999	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.057	-0.021	12.779	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.057	0.012	15.680	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.708	-0.817	17.280	0.117	0.117	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.026	-0.012	18.020	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.058	-0.026	19.334	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.066	0.034	21.758	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	0.004	22.739	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.003	0.000	24.868	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.051	-0.032	26.242	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.005	-0.019	27.891	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.786	0.889	29.488	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.028	-0.009	29.379	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.034	0.019	32.203	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.846	-0.881	33.691	0.010	0.010	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.092	-0.054	35.381	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	CYS	0	-0.074	-0.023	37.603	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.003	-0.007	39.287	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.061	-0.028	40.858	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.031	-0.004	40.517	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.069	-0.033	42.239	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.872	-0.941	44.100	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.026	0.002	43.548	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.922	-0.960	41.812	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.020	-0.009	39.290	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.830	-0.924	38.666	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.008	-0.004	38.167	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.012	0.008	36.176	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.023	-0.014	34.179	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.023	0.015	33.123	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.057	-0.026	31.321	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.005	0.008	28.816	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.026	0.011	28.361	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.011	-0.011	28.132	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.825	-0.897	26.305	0.045	0.045	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.050	-0.023	23.581	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.023	0.009	23.325	0.023	0.023	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.031	-0.017	23.550	0.042	0.042	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.040	-0.049	19.892	0.024	0.024	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.019	-0.010	18.920	0.043	0.043	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.974	0.995	19.000	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.013	0.002	17.311	0.106	0.106	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.018	-0.007	13.397	0.101	0.101	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.005	0.005	14.045	0.133	0.133	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.013	-0.012	15.582	0.137	0.137	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.063	-0.061	7.157	0.316	0.316	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.025	-0.026	10.765	0.343	0.343	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.016	0.019	11.205	0.216	0.216	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.935	-0.966	11.727	1.547	1.547	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.111	-0.049	5.706	0.393	0.393	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.054	-0.034	8.142	0.341	0.341	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.029	0.000	10.331	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-1.037	-1.026	12.223	0.851	0.851	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.005	0.013	15.275	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.822	-0.906	17.209	0.646	0.646	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.832	-0.928	18.572	0.534	0.534	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.885	-0.944	19.765	0.302	0.302	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.042	-0.042	20.189	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.008	0.034	15.209	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.018	-0.003	19.674	-0.065	-0.065	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.070	-0.043	22.613	-0.052	-0.052	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.117	-0.079	21.886	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.794	0.864	17.024	-0.232	-0.232	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.847	-0.924	21.490	0.095	0.095	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.858	-0.967	21.526	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.823	0.912	19.348	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.006	-0.004	17.175	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.007	0.023	16.951	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.062	-0.036	15.108	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.017	-0.014	17.047	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.027	-0.004	18.679	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.043	-0.020	21.041	0.053	0.053	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.009	-0.002	24.376	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.010	-0.014	23.261	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.666	-0.779	24.533	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.059	-0.030	27.384	0.020	0.020	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.009	0.001	30.512	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.054	0.027	33.832	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.017	0.018	35.498	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.050	-0.044	38.498	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.108	0.032	38.080	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.036	0.010	38.596	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.766	-0.879	36.601	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.007	0.009	34.171	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.022	0.002	33.705	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.030	0.020	33.748	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.851	0.921	29.468	0.064	0.064	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.060	-0.046	28.037	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.008	-0.023	29.038	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.014	-0.014	28.341	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.032	0.021	22.403	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.726	-0.825	24.330	-0.152	-0.152	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.002	0.000	25.291	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.066	-0.033	17.429	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.058	0.016	20.525	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.022	-0.011	20.707	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.011	0.008	21.629	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.004	0.003	14.459	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.033	0.007	16.084	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.067	-0.059	17.694	0.035	0.035	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.914	0.945	15.989	0.917	0.917	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.020	0.019	10.374	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.084	-0.032	12.820	0.070	0.070	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-1.000	-1.004	14.030	-0.491	-0.491	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.054	-0.037	8.354	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.855	0.902	3.958	4.422	4.566	-0.001	-0.013	-0.130	0.000
117	A	117	ASP	-1	-0.809	-0.866	5.723	2.544	2.544	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.048	0.008	7.388	-0.194	-0.194	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.058	0.034	9.984	-0.308	-0.308	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.018	0.004	7.493	-0.240	-0.240	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.008	0.036	11.151	-0.155	-0.155	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.043	-0.029	12.976	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.017	-0.002	13.457	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	124	SER	0	0.019	0.000	13.818	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.022	-0.016	16.506	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.791	0.900	18.756	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.093	0.055	18.952	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.045	-0.013	20.347	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.888	0.935	21.956	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.837	-0.906	23.591	0.044	0.044	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.061	0.026	23.151	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.907	0.961	23.606	0.186	0.186	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.058	-0.024	27.730	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.065	-0.039	26.004	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.043	0.029	27.806	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.927	0.967	30.109	0.071	0.071	0.000	0.000	0.000	0.000
137	A	137	PHE	0	-0.001	-0.002	32.996	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.006	-0.040	30.854	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.809	0.866	33.233	0.179	0.179	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.010	0.003	34.907	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.003	-0.026	37.404	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.032	-0.011	35.304	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.830	-0.916	38.475	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.952	0.990	40.722	0.060	0.060	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.102	-0.064	40.573	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.027	-0.019	42.395	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.025	-0.005	43.648	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.011	0.014	46.313	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.055	-0.041	48.141	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.808	-0.899	49.131	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.031	-0.036	49.006	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.025	-0.011	45.920	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.130	0.083	44.905	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.087	-0.035	44.752	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.910	0.936	43.688	0.063	0.063	0.000	0.000	0.000	0.000
156	A	156	MET	0	0.026	0.036	39.017	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.038	0.033	39.818	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.036	-0.035	40.041	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.024	0.013	37.437	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.037	0.012	35.535	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.004	-0.007	35.124	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.757	0.863	35.604	0.091	0.091	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.004	0.005	31.528	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	TRP	0	0.084	0.039	30.626	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.898	0.962	30.051	0.145	0.145	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.011	-0.027	26.862	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.001	0.004	25.699	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.034	0.019	24.904	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.755	-0.883	20.408	-0.399	-0.399	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.055	-0.022	20.040	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.019	-0.022	19.878	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.826	-0.868	18.659	-0.664	-0.664	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.056	-0.036	14.041	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.801	-0.897	11.220	-1.279	-1.279	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.880	-0.965	9.150	-1.509	-1.509	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.042	-0.013	6.444	-0.698	-0.698	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.728	-0.848	7.542	-2.094	-2.094	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.011	0.010	9.745	-0.266	-0.266	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.022	0.023	5.440	-0.158	-0.158	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.039	0.005	3.358	-1.668	-1.053	0.028	-0.143	-0.500	0.000
181	A	181	SER	0	-0.077	-0.046	5.883	0.321	0.321	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.961	-0.970	8.091	-2.739	-2.739	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.870	-0.920	1.743	-43.836	-45.645	15.096	-7.412	-5.875	-0.097
184	A	184	GLY	0	0.001	0.003	6.209	0.544	0.544	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.061	-0.007	2.430	0.197	0.213	1.414	-0.386	-1.044	0.001
186	A	186	ALA	0	0.031	0.037	6.448	0.988	0.988	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.004	-0.003	9.028	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.755	-0.855	12.693	-1.381	-1.381	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.034	0.022	13.900	0.169	0.169	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.908	0.931	15.317	1.474	1.474	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.100	-0.055	17.140	0.105	0.105	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.020	-0.013	17.164	0.059	0.059	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.774	0.879	20.808	0.476	0.476	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.012	24.073	0.048	0.048	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.003	-0.004	23.489	0.040	0.040	0.000	0.000	0.000	0.000
196	A	196	TRP	0	0.001	-0.013	24.365	0.034	0.034	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.825	-0.904	26.177	-0.350	-0.350	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.052	-0.017	28.797	0.030	0.030	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.843	-0.879	28.635	-0.189	-0.189	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.033	0.005	29.074	0.023	0.023	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.013	-0.004	31.735	0.019	0.019	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.008	0.017	33.951	0.017	0.017	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.043	0.026	34.567	0.015	0.015	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.017	-0.018	34.453	0.014	0.014	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.070	-0.048	37.675	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.867	-0.894	38.369	-0.142	-0.142	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.041	-0.012	39.801	0.010	0.010	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.049	-0.037	41.662	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.068	-0.029	40.123	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.047	-0.038	41.149	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.024	0.016	34.894	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	PRO	0	-0.041	-0.013	35.138	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.004	0.008	35.623	-0.023	-0.023	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.802	-0.889	30.252	-0.325	-0.325	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.076	-0.043	31.994	0.023	0.023	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.018	-0.006	30.397	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.070	-0.054	22.800	0.040	0.040	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.908	0.959	27.058	0.194	0.194	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.031	0.000	21.288	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.010	0.002	19.932	0.034	0.034	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.042	0.037	19.331	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.810	0.899	14.315	1.000	1.000	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.924	0.955	14.801	0.516	0.516	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.066	0.048	15.902	0.038	0.038	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.131	-0.065	18.489	0.041	0.041	0.000	0.000	0.000	0.000
226	A	226	HIS	1	0.800	0.874	19.809	0.085	0.085	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.108	-0.079	24.158	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.905	-0.970	27.839	-0.058	-0.058	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.019	-0.025	29.849	0.024	0.024	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.015	0.026	22.977	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.096	0.058	27.445	0.021	0.021	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.050	-0.042	28.592	0.019	0.019	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.030	0.016	27.962	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.062	0.051	24.008	0.013	0.013	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.013	0.001	28.225	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	GLH	0	-0.090	-0.081	31.367	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	MET	0	0.016	0.016	25.215	0.009	0.009	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.000	-0.009	28.043	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.062	-0.039	31.099	0.009	0.009	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.009	-0.012	33.425	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.029	0.034	29.059	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.845	0.931	32.179	-0.143	-0.143	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.056	-0.011	35.768	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.003	0.009	34.850	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:1:HIS)