FMO DATABASE

FMODB ID: 9MYQ2

Calculation Name: 1O0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O0W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X0I6

Base Structure: X-ray

Registration Date: 2023-09-26

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3002653.363118
FMO2-HF: Nuclear repulsion	2907107.856527
FMO2-HF: Total energy	-95545.506591
FMO2-MP2: Total energy	-95825.373615

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.
-248.902	-242.757	46.475	-21.444	-31.172	-0.213

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 : 1 / q_Mulliken : 0.810 / q_NPA : 0.878

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	1	MET	0	-0.005	0.011	2.175	-10.968	-6.321	4.836	-3.088	-6.394	0.004
4	A	2	ASN	0	0.017	0.036	3.285	15.699	15.250	0.067	1.056	-0.673	0.000
5	A	3	GLU	-1	-0.824	-0.914	5.384	-23.906	-23.870	-0.001	0.000	-0.035	0.000
6	A	4	SER	0	-0.035	-0.031	7.514	0.932	0.932	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.677	-0.779	1.837	-97.103	-98.047	8.672	-3.861	-3.867	-0.062
8	A	6	ARG	1	0.853	0.901	5.581	38.738	38.738	0.000	0.000	0.000	0.000
9	A	7	LYS	1	0.876	0.932	6.815	24.223	24.223	0.000	0.000	0.000	0.000
10	A	8	ILE	0	0.048	0.033	8.318	1.598	1.598	0.000	0.000	0.000	0.000
11	A	9	VAL	0	0.026	0.008	5.011	1.248	1.248	0.000	0.000	0.000	0.000
12	A	10	GLU	-1	-0.926	-0.961	8.325	-21.996	-21.996	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.907	-0.951	11.306	-19.275	-19.275	0.000	0.000	0.000	0.000
14	A	12	PHE	0	0.042	0.018	11.206	1.416	1.416	0.000	0.000	0.000	0.000
15	A	13	GLN	0	-0.049	-0.029	10.310	2.455	2.455	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.840	0.921	14.184	17.581	17.581	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.860	-0.930	16.387	-16.359	-16.359	0.000	0.000	0.000	0.000
18	A	16	THR	0	-0.038	-0.027	15.807	0.984	0.984	0.000	0.000	0.000	0.000
19	A	17	GLY	0	-0.025	0.002	18.155	0.768	0.768	0.000	0.000	0.000	0.000
20	A	18	ILE	0	-0.018	-0.004	15.472	0.238	0.238	0.000	0.000	0.000	0.000
21	A	19	ASN	0	-0.024	-0.034	14.498	-1.969	-1.969	0.000	0.000	0.000	0.000
22	A	20	PHE	0	-0.015	-0.001	10.845	0.143	0.143	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.820	0.912	12.982	18.682	18.682	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.020	-0.019	7.414	-3.599	-3.599	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.712	-0.848	6.741	-35.483	-35.483	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.793	-0.866	1.664	-113.734	-117.605	16.451	-7.275	-5.305	-0.086
27	A	25	LEU	0	-0.025	-0.009	4.495	-1.039	-0.909	-0.001	-0.007	-0.122	0.000
28	A	26	LEU	0	0.038	0.030	7.687	1.195	1.195	0.000	0.000	0.000	0.000
29	A	27	PHE	0	0.022	-0.006	2.794	-12.923	-11.691	9.787	-3.395	-7.623	-0.045
30	A	28	ARG	1	0.789	0.883	3.984	50.090	50.324	-0.001	-0.013	-0.220	0.000
31	A	29	ALA	0	0.017	0.002	6.509	3.101	3.101	0.000	0.000	0.000	0.000
32	A	30	LEU	0	-0.012	0.009	7.668	2.667	2.667	0.000	0.000	0.000	0.000
33	A	31	CYS	0	-0.085	-0.029	5.627	-0.371	-0.371	0.000	0.000	0.000	0.000
34	A	32	HIS	0	0.181	0.121	8.427	0.268	0.268	0.000	0.000	0.000	0.000
35	A	33	SER	0	0.020	-0.019	11.263	-1.823	-1.823	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.065	-0.041	12.905	-0.490	-0.490	0.000	0.000	0.000	0.000
37	A	35	TYR	0	-0.056	-0.059	4.828	3.353	3.353	0.000	0.000	0.000	0.000
38	A	36	ALA	0	0.038	0.025	8.206	-1.790	-1.790	0.000	0.000	0.000	0.000
39	A	37	ASN	0	0.006	0.008	9.221	-1.011	-1.011	0.000	0.000	0.000	0.000
40	A	38	GLU	-1	-0.794	-0.868	10.339	-25.091	-25.091	0.000	0.000	0.000	0.000
41	A	39	GLN	0	0.000	-0.003	5.827	-1.762	-1.762	0.000	0.000	0.000	0.000
42	A	40	ASN	0	-0.039	-0.021	7.685	2.002	2.002	0.000	0.000	0.000	0.000
43	A	41	GLN	0	-0.048	-0.028	9.347	1.517	1.517	0.000	0.000	0.000	0.000
44	A	42	ALA	0	-0.046	-0.006	9.365	1.591	1.591	0.000	0.000	0.000	0.000
45	A	43	GLY	0	-0.004	-0.002	9.916	-0.278	-0.278	0.000	0.000	0.000	0.000
46	A	44	ARG	1	0.736	0.829	2.186	60.037	61.474	0.573	-0.716	-1.294	-0.003
47	A	45	LYS	1	0.948	0.966	5.308	20.839	20.839	0.000	0.000	0.000	0.000
48	A	46	ASP	-1	-0.934	-0.964	2.217	-42.356	-41.647	3.937	-2.449	-2.196	-0.004
49	A	47	VAL	0	-0.054	-0.019	2.554	-13.539	-10.705	2.153	-1.652	-3.334	-0.017
50	A	48	GLU	-1	-0.850	-0.916	4.380	-24.048	-23.898	0.002	-0.044	-0.109	0.000
51	A	49	SER	0	-0.076	-0.077	6.541	-3.865	-3.865	0.000	0.000	0.000	0.000
52	A	50	ASN	0	0.004	0.000	9.769	-1.186	-1.186	0.000	0.000	0.000	0.000
53	A	51	GLU	-1	-0.771	-0.847	11.106	-20.951	-20.951	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.844	0.908	10.388	26.591	26.591	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.033	-0.005	9.276	1.035	1.035	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.860	-0.935	13.493	-17.701	-17.701	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.000	0.002	16.142	1.146	1.146	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.030	-0.012	15.706	0.799	0.799	0.000	0.000	0.000	0.000
59	A	57	GLY	0	0.029	0.003	17.421	0.743	0.743	0.000	0.000	0.000	0.000
60	A	58	ASP	-1	-0.851	-0.883	18.533	-12.711	-12.711	0.000	0.000	0.000	0.000
61	A	59	ALA	0	0.023	0.015	21.807	0.663	0.663	0.000	0.000	0.000	0.000
62	A	60	VAL	0	-0.057	-0.031	19.177	0.559	0.559	0.000	0.000	0.000	0.000
63	A	61	LEU	0	-0.006	0.006	22.191	0.512	0.512	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.852	-0.912	23.760	-10.350	-10.350	0.000	0.000	0.000	0.000
65	A	63	LEU	0	-0.004	0.003	25.298	0.519	0.519	0.000	0.000	0.000	0.000
66	A	64	PHE	0	0.009	0.005	24.875	0.459	0.459	0.000	0.000	0.000	0.000
67	A	65	VAL	0	0.003	0.001	26.911	0.458	0.458	0.000	0.000	0.000	0.000
68	A	66	CYS	0	-0.041	-0.030	29.343	0.533	0.533	0.000	0.000	0.000	0.000
69	A	67	GLU	-1	-0.777	-0.849	29.714	-10.244	-10.244	0.000	0.000	0.000	0.000
70	A	68	ILE	0	-0.013	-0.007	28.980	0.372	0.372	0.000	0.000	0.000	0.000
71	A	69	LEU	0	-0.031	-0.022	32.772	0.364	0.364	0.000	0.000	0.000	0.000
72	A	70	TYR	0	-0.027	-0.013	35.066	0.343	0.343	0.000	0.000	0.000	0.000
73	A	71	LYS	1	0.774	0.873	31.292	10.204	10.204	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.787	0.888	35.711	8.860	8.860	0.000	0.000	0.000	0.000
75	A	73	TYR	0	-0.001	0.001	36.775	0.232	0.232	0.000	0.000	0.000	0.000
76	A	74	PRO	0	0.018	0.009	40.873	0.038	0.038	0.000	0.000	0.000	0.000
77	A	75	GLU	-1	-0.964	-0.978	42.776	-6.603	-6.603	0.000	0.000	0.000	0.000
78	A	76	ALA	0	-0.043	-0.011	41.901	0.115	0.115	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.899	-0.949	43.631	-6.803	-6.803	0.000	0.000	0.000	0.000
80	A	78	VAL	0	0.012	-0.012	40.034	-0.181	-0.181	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.000	0.003	40.136	-0.210	-0.210	0.000	0.000	0.000	0.000
82	A	80	ASP	-1	-0.790	-0.885	40.354	-7.725	-7.725	0.000	0.000	0.000	0.000
83	A	81	LEU	0	-0.011	0.000	37.441	-0.258	-0.258	0.000	0.000	0.000	0.000
84	A	82	ALA	0	0.016	0.006	35.937	-0.313	-0.313	0.000	0.000	0.000	0.000
85	A	83	ARG	1	0.755	0.857	35.512	7.681	7.681	0.000	0.000	0.000	0.000
86	A	84	VAL	0	-0.003	-0.009	34.829	-0.242	-0.242	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.886	0.930	30.574	10.066	10.066	0.000	0.000	0.000	0.000
88	A	86	SER	0	-0.045	-0.041	30.955	-0.439	-0.439	0.000	0.000	0.000	0.000
89	A	87	ALA	0	-0.003	0.011	31.187	-0.243	-0.243	0.000	0.000	0.000	0.000
90	A	88	ALA	0	-0.018	-0.008	30.348	-0.263	-0.263	0.000	0.000	0.000	0.000
91	A	89	ALA	0	-0.008	-0.004	26.694	-0.363	-0.363	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.008	-0.008	26.445	-0.393	-0.393	0.000	0.000	0.000	0.000
93	A	91	GLU	-1	-0.860	-0.955	23.781	-13.059	-13.059	0.000	0.000	0.000	0.000
94	A	92	GLU	-1	-0.933	-0.957	25.153	-10.392	-10.392	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.004	0.002	27.074	-0.125	-0.125	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.031	0.014	22.126	-0.325	-0.325	0.000	0.000	0.000	0.000
97	A	95	ALA	0	0.037	0.038	22.212	-0.680	-0.680	0.000	0.000	0.000	0.000
98	A	96	MET	0	-0.052	-0.017	23.292	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	97	VAL	0	-0.014	-0.009	21.899	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	98	SER	0	0.009	-0.015	19.084	-0.643	-0.643	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.770	0.847	20.029	12.365	12.365	0.000	0.000	0.000	0.000
102	A	100	LYS	1	0.771	0.879	22.510	11.111	11.111	0.000	0.000	0.000	0.000
103	A	101	MET	0	-0.041	-0.006	17.632	-0.185	-0.185	0.000	0.000	0.000	0.000
104	A	102	ASN	0	-0.028	-0.020	18.842	-0.808	-0.808	0.000	0.000	0.000	0.000
105	A	103	LEU	0	0.043	0.019	13.812	-0.775	-0.775	0.000	0.000	0.000	0.000
106	A	104	GLY	0	0.078	0.042	14.841	-1.271	-1.271	0.000	0.000	0.000	0.000
107	A	105	LYS	1	0.736	0.864	14.923	18.635	18.635	0.000	0.000	0.000	0.000
108	A	106	PHE	0	-0.030	-0.025	11.269	-0.504	-0.504	0.000	0.000	0.000	0.000
109	A	107	LEU	0	0.013	0.035	10.256	-2.690	-2.690	0.000	0.000	0.000	0.000
110	A	108	PHE	0	0.016	0.002	6.122	-0.730	-0.730	0.000	0.000	0.000	0.000
111	A	109	LEU	0	0.035	0.015	9.737	0.420	0.420	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.047	0.018	11.801	-0.879	-0.879	0.000	0.000	0.000	0.000
113	A	111	LYS	1	0.799	0.858	11.261	25.771	25.771	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.018	-0.008	15.649	1.046	1.046	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.802	-0.875	15.883	-15.736	-15.736	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.820	-0.877	14.563	-19.614	-19.614	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.895	0.947	17.506	13.844	13.844	0.000	0.000	0.000	0.000
118	A	116	THR	0	-0.053	-0.042	20.556	0.770	0.770	0.000	0.000	0.000	0.000
119	A	117	GLY	0	0.062	0.042	21.333	0.385	0.385	0.000	0.000	0.000	0.000
120	A	118	GLY	0	0.014	0.000	18.576	0.193	0.193	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.696	0.806	12.927	20.845	20.845	0.000	0.000	0.000	0.000
122	A	120	ASP	-1	-0.902	-0.952	18.073	-14.308	-14.308	0.000	0.000	0.000	0.000
123	A	121	ARG	1	0.786	0.876	20.468	15.639	15.639	0.000	0.000	0.000	0.000
124	A	122	ASP	-1	-0.795	-0.874	20.872	-13.103	-13.103	0.000	0.000	0.000	0.000
125	A	123	SER	0	0.022	0.019	20.628	-0.308	-0.308	0.000	0.000	0.000	0.000
126	A	124	ILE	0	-0.002	0.014	15.836	-0.569	-0.569	0.000	0.000	0.000	0.000
127	A	125	LEU	0	-0.050	-0.021	16.709	-1.146	-1.146	0.000	0.000	0.000	0.000
128	A	126	ALA	0	0.018	0.009	18.036	-0.516	-0.516	0.000	0.000	0.000	0.000
129	A	127	ASP	-1	-0.832	-0.917	17.122	-16.742	-16.742	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.007	-0.010	13.519	-1.051	-1.051	0.000	0.000	0.000	0.000
131	A	129	PHE	0	-0.001	-0.004	14.556	-0.830	-0.830	0.000	0.000	0.000	0.000
132	A	130	GLH	0	-0.037	-0.060	17.188	-0.179	-0.179	0.000	0.000	0.000	0.000
133	A	131	ALA	0	-0.005	-0.001	12.314	-0.295	-0.295	0.000	0.000	0.000	0.000
134	A	132	LEU	0	0.016	-0.004	13.047	-1.200	-1.200	0.000	0.000	0.000	0.000
135	A	133	LEU	0	-0.004	0.006	14.216	0.073	0.073	0.000	0.000	0.000	0.000
136	A	134	ALA	0	0.028	0.014	14.610	0.314	0.314	0.000	0.000	0.000	0.000
137	A	135	ALA	0	-0.019	-0.008	10.964	-0.316	-0.316	0.000	0.000	0.000	0.000
138	A	136	ILE	0	0.019	0.001	12.567	0.005	0.005	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.020	-0.007	15.495	0.915	0.915	0.000	0.000	0.000	0.000
140	A	138	LEU	0	-0.034	-0.020	12.657	0.639	0.639	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.774	-0.859	12.405	-22.808	-22.808	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.127	-0.104	14.239	1.973	1.973	0.000	0.000	0.000	0.000
143	A	141	GLY	0	0.023	0.036	17.873	0.986	0.986	0.000	0.000	0.000	0.000
144	A	142	TYR	0	-0.022	-0.058	20.054	-0.277	-0.277	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.825	-0.916	22.462	-11.267	-11.267	0.000	0.000	0.000	0.000
146	A	144	LYS	1	0.829	0.911	18.956	14.708	14.708	0.000	0.000	0.000	0.000
147	A	145	ILE	0	0.015	0.008	19.189	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	146	LYS	1	0.786	0.887	22.105	11.398	11.398	0.000	0.000	0.000	0.000
149	A	147	GLU	-1	-0.885	-0.917	23.857	-13.039	-13.039	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.038	-0.014	19.437	0.178	0.178	0.000	0.000	0.000	0.000
151	A	149	PHE	0	0.003	-0.003	19.386	0.036	0.036	0.000	0.000	0.000	0.000
152	A	150	GLU	-1	-0.849	-0.917	25.382	-10.106	-10.106	0.000	0.000	0.000	0.000
153	A	151	GLN	0	-0.002	0.007	28.575	0.147	0.147	0.000	0.000	0.000	0.000
154	A	152	GLU	-1	-0.805	-0.887	26.329	-11.435	-11.435	0.000	0.000	0.000	0.000
155	A	153	PHE	0	0.057	0.005	24.376	0.197	0.197	0.000	0.000	0.000	0.000
156	A	154	GLU	-1	-0.763	-0.855	29.316	-9.056	-9.056	0.000	0.000	0.000	0.000
157	A	155	PHE	0	-0.060	-0.015	32.218	0.301	0.301	0.000	0.000	0.000	0.000
158	A	156	TYR	0	-0.003	-0.042	27.203	0.433	0.433	0.000	0.000	0.000	0.000
159	A	157	ILE	0	0.043	0.018	30.847	0.230	0.230	0.000	0.000	0.000	0.000
160	A	158	GLU	-1	-0.874	-0.927	34.317	-7.969	-7.969	0.000	0.000	0.000	0.000
161	A	159	LYS	1	0.703	0.848	35.646	8.545	8.545	0.000	0.000	0.000	0.000
162	A	160	ILE	0	0.057	0.029	32.678	0.239	0.239	0.000	0.000	0.000	0.000
163	A	161	MET	0	-0.041	-0.001	37.190	0.262	0.262	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.859	0.927	39.597	8.080	8.080	0.000	0.000	0.000	0.000
165	A	163	GLY	0	0.001	0.015	40.850	0.196	0.196	0.000	0.000	0.000	0.000
166	A	164	GLU	-1	-0.839	-0.895	39.818	-7.720	-7.720	0.000	0.000	0.000	0.000
167	A	165	MET	0	0.031	0.011	38.316	-0.165	-0.165	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.008	0.019	31.270	0.019	0.019	0.000	0.000	0.000	0.000
169	A	167	PHE	0	0.065	0.033	32.243	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	168	ASP	-1	-0.753	-0.856	30.243	-10.357	-10.357	0.000	0.000	0.000	0.000
171	A	169	TYR	0	-0.018	-0.047	32.144	0.076	0.076	0.000	0.000	0.000	0.000
172	A	170	LYS	1	0.831	0.907	33.123	9.333	9.333	0.000	0.000	0.000	0.000
173	A	171	THR	0	-0.038	-0.033	31.166	0.238	0.238	0.000	0.000	0.000	0.000
174	A	172	ALA	0	0.059	0.038	34.222	0.182	0.182	0.000	0.000	0.000	0.000
175	A	173	LEU	0	-0.017	-0.002	36.915	0.243	0.243	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.042	-0.036	34.997	0.324	0.324	0.000	0.000	0.000	0.000
177	A	175	GLU	-1	-0.937	-0.958	36.811	-8.417	-8.417	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.018	0.026	39.039	0.179	0.179	0.000	0.000	0.000	0.000
179	A	177	VAL	0	0.036	0.005	42.150	0.207	0.207	0.000	0.000	0.000	0.000
180	A	178	GLN	0	-0.036	-0.004	40.531	0.284	0.284	0.000	0.000	0.000	0.000
181	A	179	SER	0	-0.005	-0.014	42.228	0.152	0.152	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.882	-0.940	44.556	-6.572	-6.572	0.000	0.000	0.000	0.000
183	A	181	HIS	0	-0.064	-0.038	46.706	0.218	0.218	0.000	0.000	0.000	0.000
184	A	182	LYS	1	0.786	0.890	45.323	6.715	6.715	0.000	0.000	0.000	0.000
185	A	183	VAL	0	-0.027	-0.005	44.036	-0.033	-0.033	0.000	0.000	0.000	0.000
186	A	184	PRO	0	0.011	0.003	39.505	-0.057	-0.057	0.000	0.000	0.000	0.000
187	A	185	PRO	0	0.000	0.009	39.409	0.167	0.167	0.000	0.000	0.000	0.000
188	A	186	GLU	-1	-0.884	-0.938	40.461	-7.055	-7.055	0.000	0.000	0.000	0.000
189	A	187	TYR	0	0.046	-0.006	37.842	0.033	0.033	0.000	0.000	0.000	0.000
190	A	188	ILE	0	-0.019	-0.015	40.775	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.024	-0.017	39.108	0.007	0.007	0.000	0.000	0.000	0.000
192	A	190	VAL	0	-0.005	0.009	42.244	0.070	0.070	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.888	0.937	44.691	6.773	6.773	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.030	-0.008	40.961	-0.228	-0.228	0.000	0.000	0.000	0.000
195	A	193	GLU	-1	-0.753	-0.846	43.817	-6.660	-6.660	0.000	0.000	0.000	0.000
196	A	194	LYS	1	0.826	0.890	41.400	7.457	7.457	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.030	0.014	44.918	0.142	0.142	0.000	0.000	0.000	0.000
198	A	196	ASP	-1	-0.858	-0.923	43.058	-7.354	-7.354	0.000	0.000	0.000	0.000
199	A	197	GLY	0	0.004	0.000	42.062	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	198	ASP	-1	-0.844	-0.911	37.056	-8.707	-8.707	0.000	0.000	0.000	0.000
201	A	199	ARG	1	0.852	0.908	38.799	8.064	8.064	0.000	0.000	0.000	0.000
202	A	200	ILE	0	0.004	0.009	38.937	-0.214	-0.214	0.000	0.000	0.000	0.000
203	A	201	PHE	0	-0.019	-0.010	36.565	0.212	0.212	0.000	0.000	0.000	0.000
204	A	202	VAL	0	-0.007	-0.012	40.437	0.006	0.006	0.000	0.000	0.000	0.000
205	A	203	VAL	0	-0.024	-0.015	38.837	0.045	0.045	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.805	-0.863	42.236	-6.550	-6.550	0.000	0.000	0.000	0.000
207	A	205	VAL	0	-0.003	0.003	41.158	-0.156	-0.156	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.827	0.905	43.639	6.839	6.839	0.000	0.000	0.000	0.000
209	A	207	VAL	0	0.077	0.035	44.868	-0.176	-0.176	0.000	0.000	0.000	0.000
210	A	208	ASN	0	0.003	0.012	47.143	0.138	0.138	0.000	0.000	0.000	0.000
211	A	209	GLY	0	0.024	0.011	48.757	0.190	0.190	0.000	0.000	0.000	0.000
212	A	210	LYS	1	0.844	0.917	49.972	6.119	6.119	0.000	0.000	0.000	0.000
213	A	211	THR	0	-0.012	-0.036	47.755	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	212	ILE	0	0.010	0.029	46.184	0.129	0.129	0.000	0.000	0.000	0.000
215	A	213	ALA	0	0.032	0.021	44.878	0.113	0.113	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.014	-0.028	44.912	0.017	0.017	0.000	0.000	0.000	0.000
217	A	215	GLY	0	0.046	0.042	41.632	0.038	0.038	0.000	0.000	0.000	0.000
218	A	216	LYS	1	0.804	0.873	41.390	6.990	6.990	0.000	0.000	0.000	0.000
219	A	217	GLY	0	0.075	0.033	37.427	-0.089	-0.089	0.000	0.000	0.000	0.000
220	A	218	ARG	1	0.765	0.846	33.552	9.397	9.397	0.000	0.000	0.000	0.000
221	A	219	THR	0	0.023	0.005	31.406	-0.106	-0.106	0.000	0.000	0.000	0.000
222	A	220	LYS	1	0.880	0.929	34.682	8.817	8.817	0.000	0.000	0.000	0.000
223	A	221	LYS	1	0.998	0.993	26.830	11.615	11.615	0.000	0.000	0.000	0.000
224	A	222	GLU	-1	-0.746	-0.825	33.083	-9.168	-9.168	0.000	0.000	0.000	0.000
225	A	223	ALA	0	0.004	0.002	34.500	0.157	0.157	0.000	0.000	0.000	0.000
226	A	224	GLU	-1	-0.832	-0.903	34.749	-8.876	-8.876	0.000	0.000	0.000	0.000
227	A	225	LYS	1	0.819	0.913	29.171	10.684	10.684	0.000	0.000	0.000	0.000
228	A	226	GLU	-1	-0.716	-0.823	35.654	-8.020	-8.020	0.000	0.000	0.000	0.000
229	A	227	ALA	0	-0.034	-0.015	39.096	0.179	0.179	0.000	0.000	0.000	0.000
230	A	228	ALA	0	-0.025	-0.022	37.298	0.162	0.162	0.000	0.000	0.000	0.000
231	A	229	ARG	1	0.759	0.848	38.280	7.961	7.961	0.000	0.000	0.000	0.000
232	A	230	ILE	0	0.019	0.009	39.908	0.155	0.155	0.000	0.000	0.000	0.000
233	A	231	ALA	0	-0.038	-0.029	42.755	0.197	0.197	0.000	0.000	0.000	0.000
234	A	232	TYR	0	0.026	0.005	40.013	0.142	0.142	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.856	-0.929	41.943	-7.485	-7.485	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.812	0.908	44.699	6.549	6.549	0.000	0.000	0.000	0.000
237	A	235	LEU	0	-0.067	-0.028	44.696	0.150	0.150	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.042	0.002	43.070	0.151	0.151	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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