FMO DATABASE

FMODB ID: 52GJZ

Calculation Name: 1R0D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R0D

Chain ID: A

ChEMBL ID:

UniProt ID: O75146

Base Structure: X-ray

Registration Date: 2023-06-26

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1968520.963948
FMO2-HF: Nuclear repulsion	1893365.480744
FMO2-HF: Total energy	-75155.483204
FMO2-MP2: Total energy	-75371.696936

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:773:ASP)

Summations of interaction energy for fragment #1(A:773:ASP)

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.
-1.749	-0.11999999999998	-0.016	-0.657	-0.956	0.003

Interaction energy analysis for fragmet #1(A:773:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.915 / q_NPA : -0.971

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	775	ARG	1	0.844	0.879	3.858	-31.828	-30.199	-0.016	-0.657	-0.956	0.003
4	A	776	GLN	0	0.048	0.027	6.467	-2.390	-2.390	0.000	0.000	0.000	0.000
5	A	777	GLU	-1	-0.907	-0.959	8.339	21.669	21.669	0.000	0.000	0.000	0.000
6	A	778	GLU	-1	-0.780	-0.856	9.101	26.282	26.282	0.000	0.000	0.000	0.000
7	A	779	LEU	0	-0.013	0.008	6.195	-1.921	-1.921	0.000	0.000	0.000	0.000
8	A	780	GLY	0	0.023	-0.006	9.677	-1.264	-1.264	0.000	0.000	0.000	0.000
9	A	781	ALA	0	0.008	0.005	12.867	-1.230	-1.230	0.000	0.000	0.000	0.000
10	A	782	VAL	0	-0.021	-0.011	7.760	-1.125	-1.125	0.000	0.000	0.000	0.000
11	A	783	VAL	0	0.043	0.015	11.046	-0.746	-0.746	0.000	0.000	0.000	0.000
12	A	784	ASP	-1	-0.800	-0.857	12.926	16.035	16.035	0.000	0.000	0.000	0.000
13	A	785	LYS	1	0.932	0.969	13.287	-18.585	-18.585	0.000	0.000	0.000	0.000
14	A	786	GLU	-1	-0.784	-0.874	10.725	24.451	24.451	0.000	0.000	0.000	0.000
15	A	787	MET	0	-0.016	0.020	13.967	-0.709	-0.709	0.000	0.000	0.000	0.000
16	A	788	ALA	0	-0.007	0.013	17.201	-1.130	-1.130	0.000	0.000	0.000	0.000
17	A	789	ALA	0	-0.034	-0.015	15.657	-0.898	-0.898	0.000	0.000	0.000	0.000
18	A	790	THR	0	0.011	-0.008	16.313	-0.735	-0.735	0.000	0.000	0.000	0.000
19	A	791	SER	0	-0.023	-0.026	18.614	-0.961	-0.961	0.000	0.000	0.000	0.000
20	A	792	ALA	0	-0.044	-0.020	20.972	-0.734	-0.734	0.000	0.000	0.000	0.000
21	A	793	ALA	0	0.023	0.012	19.997	-0.565	-0.565	0.000	0.000	0.000	0.000
22	A	794	ILE	0	-0.006	-0.001	22.039	-0.516	-0.516	0.000	0.000	0.000	0.000
23	A	795	GLU	-1	-0.829	-0.902	24.412	10.000	10.000	0.000	0.000	0.000	0.000
24	A	796	ASP	-1	-0.947	-0.975	25.026	11.015	11.015	0.000	0.000	0.000	0.000
25	A	797	ALA	0	0.020	0.009	25.374	-0.395	-0.395	0.000	0.000	0.000	0.000
26	A	798	VAL	0	-0.054	-0.026	27.257	-0.408	-0.408	0.000	0.000	0.000	0.000
27	A	799	ARG	1	0.878	0.932	28.139	-11.050	-11.050	0.000	0.000	0.000	0.000
28	A	800	ARG	1	0.828	0.893	29.314	-9.815	-9.815	0.000	0.000	0.000	0.000
29	A	801	ILE	0	0.002	-0.011	29.363	-0.250	-0.250	0.000	0.000	0.000	0.000
30	A	802	GLU	-1	-0.825	-0.926	32.898	8.647	8.647	0.000	0.000	0.000	0.000
31	A	803	ASP	-1	-0.852	-0.920	34.223	8.505	8.505	0.000	0.000	0.000	0.000
32	A	804	MET	0	-0.048	-0.012	30.906	-0.275	-0.275	0.000	0.000	0.000	0.000
33	A	805	MET	0	-0.021	0.018	36.315	-0.252	-0.252	0.000	0.000	0.000	0.000
34	A	806	ASN	0	-0.009	-0.006	39.548	-0.405	-0.405	0.000	0.000	0.000	0.000
35	A	807	GLN	0	-0.026	-0.016	35.559	-0.081	-0.081	0.000	0.000	0.000	0.000
36	A	808	ALA	0	0.050	0.020	39.757	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	809	ARG	1	0.875	0.939	41.181	-6.925	-6.925	0.000	0.000	0.000	0.000
38	A	810	HIS	0	-0.052	-0.018	42.533	-0.283	-0.283	0.000	0.000	0.000	0.000
39	A	811	ALA	0	-0.003	0.012	41.423	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	812	SER	0	-0.097	-0.051	43.364	0.020	0.020	0.000	0.000	0.000	0.000
41	A	813	SER	0	0.025	0.002	45.392	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	814	GLY	0	0.024	0.005	48.271	0.039	0.039	0.000	0.000	0.000	0.000
43	A	815	VAL	0	0.031	0.015	47.870	0.091	0.091	0.000	0.000	0.000	0.000
44	A	816	LYS	1	0.956	0.989	40.612	-7.541	-7.541	0.000	0.000	0.000	0.000
45	A	817	LEU	0	-0.031	0.009	43.715	0.151	0.151	0.000	0.000	0.000	0.000
46	A	818	GLU	-1	-0.817	-0.895	44.002	6.851	6.851	0.000	0.000	0.000	0.000
47	A	819	VAL	0	-0.017	-0.007	42.667	0.113	0.113	0.000	0.000	0.000	0.000
48	A	820	ASN	0	0.054	0.040	39.993	0.294	0.294	0.000	0.000	0.000	0.000
49	A	821	GLU	-1	-0.828	-0.912	39.603	7.591	7.591	0.000	0.000	0.000	0.000
50	A	822	ARG	1	0.774	0.877	40.539	-6.684	-6.684	0.000	0.000	0.000	0.000
51	A	823	ILE	0	0.007	0.019	36.305	0.199	0.199	0.000	0.000	0.000	0.000
52	A	824	LEU	0	0.053	0.043	34.956	0.316	0.316	0.000	0.000	0.000	0.000
53	A	825	ASN	0	-0.020	-0.007	35.565	0.284	0.284	0.000	0.000	0.000	0.000
54	A	826	SER	0	-0.004	-0.003	36.384	0.130	0.130	0.000	0.000	0.000	0.000
55	A	827	CYS	0	-0.039	-0.033	31.929	0.308	0.308	0.000	0.000	0.000	0.000
56	A	828	THR	0	-0.020	-0.027	31.510	0.394	0.394	0.000	0.000	0.000	0.000
57	A	829	ASP	-1	-0.895	-0.958	32.385	8.893	8.893	0.000	0.000	0.000	0.000
58	A	830	LEU	0	-0.051	-0.024	28.882	0.204	0.204	0.000	0.000	0.000	0.000
59	A	831	MET	0	0.009	0.015	24.725	0.430	0.430	0.000	0.000	0.000	0.000
60	A	832	LYS	1	0.852	0.923	28.283	-8.608	-8.608	0.000	0.000	0.000	0.000
61	A	833	ALA	0	-0.033	-0.012	30.418	0.089	0.089	0.000	0.000	0.000	0.000
62	A	834	ILE	0	0.020	-0.007	24.161	0.270	0.270	0.000	0.000	0.000	0.000
63	A	835	ARG	1	0.915	0.958	25.439	-9.843	-9.843	0.000	0.000	0.000	0.000
64	A	836	LEU	0	0.000	0.014	26.396	0.223	0.223	0.000	0.000	0.000	0.000
65	A	837	LEU	0	-0.002	0.015	23.403	0.170	0.170	0.000	0.000	0.000	0.000
66	A	838	VAL	0	0.058	0.022	20.353	0.349	0.349	0.000	0.000	0.000	0.000
67	A	839	THR	0	0.007	0.013	22.674	0.441	0.441	0.000	0.000	0.000	0.000
68	A	840	THR	0	-0.041	-0.030	25.180	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	841	SER	0	-0.049	-0.025	20.483	0.324	0.324	0.000	0.000	0.000	0.000
70	A	842	THR	0	0.008	-0.014	20.448	0.571	0.571	0.000	0.000	0.000	0.000
71	A	843	SER	0	-0.042	-0.036	21.715	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	844	LEU	0	-0.030	-0.012	23.100	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	845	GLN	0	-0.008	-0.034	17.610	0.540	0.540	0.000	0.000	0.000	0.000
74	A	846	LYS	1	0.874	0.904	19.549	-15.749	-15.749	0.000	0.000	0.000	0.000
75	A	847	GLU	-1	-0.870	-0.916	22.301	11.509	11.509	0.000	0.000	0.000	0.000
76	A	848	ILE	0	0.018	0.004	20.119	-0.073	-0.073	0.000	0.000	0.000	0.000
77	A	849	VAL	0	-0.025	-0.008	18.236	0.132	0.132	0.000	0.000	0.000	0.000
78	A	850	GLU	-1	-0.817	-0.877	21.066	13.005	13.005	0.000	0.000	0.000	0.000
79	A	851	SER	0	-0.040	-0.019	24.567	-0.406	-0.406	0.000	0.000	0.000	0.000
80	A	852	GLY	0	-0.006	0.001	22.596	-0.275	-0.275	0.000	0.000	0.000	0.000
81	A	853	ARG	1	0.731	0.832	21.412	-12.751	-12.751	0.000	0.000	0.000	0.000
82	A	854	GLY	0	0.006	0.005	22.667	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	855	ALA	0	-0.041	-0.030	26.378	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	856	ALA	0	0.000	0.028	21.114	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	857	THR	0	-0.003	-0.045	19.884	0.012	0.012	0.000	0.000	0.000	0.000
86	A	858	GLN	0	-0.004	-0.037	18.940	1.021	1.021	0.000	0.000	0.000	0.000
87	A	859	GLN	0	-0.061	-0.019	14.611	-0.310	-0.310	0.000	0.000	0.000	0.000
88	A	860	GLU	-1	-0.737	-0.839	15.074	16.889	16.889	0.000	0.000	0.000	0.000
89	A	861	PHE	0	-0.015	0.013	16.340	0.759	0.759	0.000	0.000	0.000	0.000
90	A	862	TYR	0	-0.023	-0.024	12.995	0.341	0.341	0.000	0.000	0.000	0.000
91	A	863	ALA	0	0.025	0.030	11.479	2.102	2.102	0.000	0.000	0.000	0.000
92	A	864	LYS	1	0.947	0.964	12.165	-14.918	-14.918	0.000	0.000	0.000	0.000
93	A	865	ASN	0	-0.081	-0.041	14.060	-1.295	-1.295	0.000	0.000	0.000	0.000
94	A	866	SER	0	0.043	0.034	8.358	-1.066	-1.066	0.000	0.000	0.000	0.000
95	A	867	ARG	1	1.007	1.002	9.323	-23.276	-23.276	0.000	0.000	0.000	0.000
96	A	868	TRP	0	-0.092	-0.048	10.292	-0.461	-0.461	0.000	0.000	0.000	0.000
97	A	869	THR	0	0.016	-0.012	10.199	-1.316	-1.316	0.000	0.000	0.000	0.000
98	A	870	GLU	-1	-0.856	-0.942	5.561	43.724	43.724	0.000	0.000	0.000	0.000
99	A	871	GLY	0	-0.016	-0.001	8.363	-0.541	-0.541	0.000	0.000	0.000	0.000
100	A	872	LEU	0	-0.040	-0.022	11.477	-1.378	-1.378	0.000	0.000	0.000	0.000
101	A	873	ILE	0	-0.011	-0.001	8.001	-1.282	-1.282	0.000	0.000	0.000	0.000
102	A	874	SER	0	-0.005	-0.001	9.411	-1.884	-1.884	0.000	0.000	0.000	0.000
103	A	875	ALA	0	0.007	-0.002	11.035	-1.607	-1.607	0.000	0.000	0.000	0.000
104	A	876	SER	0	0.032	0.017	14.097	-1.737	-1.737	0.000	0.000	0.000	0.000
105	A	877	LYS	1	0.820	0.896	10.774	-25.976	-25.976	0.000	0.000	0.000	0.000
106	A	878	ALA	0	-0.010	0.001	13.800	-1.029	-1.029	0.000	0.000	0.000	0.000
107	A	879	VAL	0	0.000	0.009	15.828	-1.106	-1.106	0.000	0.000	0.000	0.000
108	A	880	GLY	0	0.011	0.012	17.286	-0.901	-0.901	0.000	0.000	0.000	0.000
109	A	881	TRP	0	-0.017	-0.014	10.754	-0.205	-0.205	0.000	0.000	0.000	0.000
110	A	882	GLY	0	0.088	0.043	18.172	-0.749	-0.749	0.000	0.000	0.000	0.000
111	A	883	ALA	0	-0.014	-0.028	21.152	-0.783	-0.783	0.000	0.000	0.000	0.000
112	A	884	THR	0	-0.045	-0.027	20.244	-0.590	-0.590	0.000	0.000	0.000	0.000
113	A	885	GLN	0	-0.058	-0.040	20.269	0.080	0.080	0.000	0.000	0.000	0.000
114	A	886	LEU	0	0.009	0.000	23.791	-0.534	-0.534	0.000	0.000	0.000	0.000
115	A	887	VAL	0	0.006	0.005	25.985	-0.520	-0.520	0.000	0.000	0.000	0.000
116	A	888	GLU	-1	-0.813	-0.893	25.980	10.407	10.407	0.000	0.000	0.000	0.000
117	A	889	ALA	0	-0.002	-0.007	27.817	-0.415	-0.415	0.000	0.000	0.000	0.000
118	A	890	ALA	0	-0.006	-0.004	29.814	-0.408	-0.408	0.000	0.000	0.000	0.000
119	A	891	ASP	-1	-0.776	-0.880	30.686	9.307	9.307	0.000	0.000	0.000	0.000
120	A	892	LYS	1	0.818	0.881	29.738	-10.573	-10.573	0.000	0.000	0.000	0.000
121	A	893	VAL	0	-0.046	-0.008	33.460	-0.278	-0.278	0.000	0.000	0.000	0.000
122	A	894	VAL	0	-0.031	-0.007	35.690	-0.318	-0.318	0.000	0.000	0.000	0.000
123	A	895	LEU	0	-0.052	-0.022	35.104	-0.293	-0.293	0.000	0.000	0.000	0.000
124	A	896	HIS	0	-0.080	-0.032	34.275	-0.186	-0.186	0.000	0.000	0.000	0.000
125	A	897	THR	0	-0.047	-0.024	37.053	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	898	GLY	0	0.021	0.013	34.317	0.056	0.056	0.000	0.000	0.000	0.000
127	A	899	LYS	1	0.868	0.913	33.802	-8.802	-8.802	0.000	0.000	0.000	0.000
128	A	900	TYR	0	0.061	0.006	33.976	0.222	0.222	0.000	0.000	0.000	0.000
129	A	901	GLU	-1	-0.821	-0.912	34.315	8.812	8.812	0.000	0.000	0.000	0.000
130	A	902	GLU	-1	-0.908	-0.946	28.279	11.011	11.011	0.000	0.000	0.000	0.000
131	A	903	LEU	0	0.050	0.027	29.533	0.413	0.413	0.000	0.000	0.000	0.000
132	A	904	ILE	0	-0.027	-0.002	30.640	0.200	0.200	0.000	0.000	0.000	0.000
133	A	905	VAL	0	-0.001	-0.002	26.637	0.160	0.160	0.000	0.000	0.000	0.000
134	A	906	CYS	0	0.003	0.007	25.864	0.507	0.507	0.000	0.000	0.000	0.000
135	A	907	SER	0	-0.025	-0.033	26.220	0.301	0.301	0.000	0.000	0.000	0.000
136	A	908	HIS	0	-0.032	-0.019	27.909	0.217	0.217	0.000	0.000	0.000	0.000
137	A	909	GLU	-1	-0.883	-0.933	22.153	14.106	14.106	0.000	0.000	0.000	0.000
138	A	910	ILE	0	-0.007	0.016	22.743	0.643	0.643	0.000	0.000	0.000	0.000
139	A	911	ALA	0	0.031	0.035	23.436	0.384	0.384	0.000	0.000	0.000	0.000
140	A	912	ALA	0	0.004	0.009	22.980	0.301	0.301	0.000	0.000	0.000	0.000
141	A	913	SER	0	-0.033	-0.023	18.928	0.651	0.651	0.000	0.000	0.000	0.000
142	A	914	THR	0	-0.004	-0.026	19.803	0.407	0.407	0.000	0.000	0.000	0.000
143	A	915	ALA	0	-0.011	-0.010	22.126	0.099	0.099	0.000	0.000	0.000	0.000
144	A	916	GLN	0	-0.011	-0.004	16.637	0.381	0.381	0.000	0.000	0.000	0.000
145	A	917	LEU	0	0.054	0.030	17.090	0.577	0.577	0.000	0.000	0.000	0.000
146	A	918	VAL	0	-0.017	-0.002	18.872	0.015	0.015	0.000	0.000	0.000	0.000
147	A	919	ALA	0	-0.037	-0.019	19.806	-0.167	-0.167	0.000	0.000	0.000	0.000
148	A	920	ALA	0	0.028	0.008	15.381	0.000	0.000	0.000	0.000	0.000	0.000
149	A	921	SER	0	0.005	-0.018	17.314	0.197	0.197	0.000	0.000	0.000	0.000
150	A	922	LYS	1	0.944	0.965	19.459	-12.706	-12.706	0.000	0.000	0.000	0.000
151	A	923	VAL	0	-0.060	-0.014	16.875	-0.482	-0.482	0.000	0.000	0.000	0.000
152	A	924	LYS	1	0.888	0.947	16.687	-18.130	-18.130	0.000	0.000	0.000	0.000
153	A	925	ALA	0	0.016	0.031	20.448	-0.432	-0.432	0.000	0.000	0.000	0.000
154	A	926	ASN	0	0.013	-0.005	23.660	-0.595	-0.595	0.000	0.000	0.000	0.000
155	A	927	LYS	1	0.933	0.972	27.336	-9.306	-9.306	0.000	0.000	0.000	0.000
156	A	928	HIS	0	-0.066	-0.046	27.814	-0.265	-0.265	0.000	0.000	0.000	0.000
157	A	929	SER	0	0.047	0.008	29.610	-0.187	-0.187	0.000	0.000	0.000	0.000
158	A	930	PRO	0	-0.015	-0.002	27.038	0.254	0.254	0.000	0.000	0.000	0.000
159	A	931	HIS	0	0.010	0.015	29.449	0.169	0.169	0.000	0.000	0.000	0.000
160	A	932	LEU	0	0.035	0.027	24.972	0.144	0.144	0.000	0.000	0.000	0.000
161	A	933	SER	0	-0.013	-0.014	27.925	0.123	0.123	0.000	0.000	0.000	0.000
162	A	934	ARG	1	0.995	0.986	30.618	-9.772	-9.772	0.000	0.000	0.000	0.000
163	A	935	LEU	0	0.044	0.037	22.889	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	936	GLN	0	-0.008	-0.019	27.528	0.003	0.003	0.000	0.000	0.000	0.000
165	A	937	GLU	-1	-0.945	-0.961	28.923	9.264	9.264	0.000	0.000	0.000	0.000
166	A	938	CYS	0	-0.031	-0.009	28.248	-0.208	-0.208	0.000	0.000	0.000	0.000
167	A	939	SER	0	0.012	0.007	26.525	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	940	ARG	1	0.901	0.957	28.313	-9.830	-9.830	0.000	0.000	0.000	0.000
169	A	941	THR	0	0.034	0.018	31.919	-0.089	-0.089	0.000	0.000	0.000	0.000
170	A	942	VAL	0	0.046	0.025	26.704	-0.217	-0.217	0.000	0.000	0.000	0.000
171	A	943	ASN	0	0.009	0.001	28.390	0.100	0.100	0.000	0.000	0.000	0.000
172	A	944	GLU	-1	-0.886	-0.932	31.083	8.846	8.846	0.000	0.000	0.000	0.000
173	A	945	ARG	1	0.828	0.904	32.194	-9.208	-9.208	0.000	0.000	0.000	0.000
174	A	946	ALA	0	0.055	0.037	29.889	-0.117	-0.117	0.000	0.000	0.000	0.000
175	A	947	ALA	0	-0.014	-0.010	31.936	-0.170	-0.170	0.000	0.000	0.000	0.000
176	A	948	ASN	0	-0.046	-0.027	35.168	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	949	VAL	0	0.094	0.049	32.601	-0.233	-0.233	0.000	0.000	0.000	0.000
178	A	950	VAL	0	-0.011	0.003	33.390	-0.186	-0.186	0.000	0.000	0.000	0.000
179	A	951	ALA	0	-0.048	-0.026	35.975	-0.198	-0.198	0.000	0.000	0.000	0.000
180	A	952	SER	0	-0.018	-0.011	38.199	-0.281	-0.281	0.000	0.000	0.000	0.000
181	A	953	THR	0	0.002	-0.016	36.111	-0.117	-0.117	0.000	0.000	0.000	0.000
182	A	954	LYS	1	0.899	0.954	38.070	-8.371	-8.371	0.000	0.000	0.000	0.000
183	A	955	SER	0	-0.007	-0.013	41.009	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	956	GLY	0	0.002	-0.001	42.316	-0.188	-0.188	0.000	0.000	0.000	0.000
185	A	957	GLN	0	-0.068	-0.061	40.546	0.069	0.069	0.000	0.000	0.000	0.000
186	A	958	GLU	-1	-0.826	-0.906	43.385	6.900	6.900	0.000	0.000	0.000	0.000
187	A	959	GLN	0	0.008	0.010	46.425	-0.251	-0.251	0.000	0.000	0.000	0.000
188	A	960	ILE	0	-0.053	-0.036	43.662	-0.145	-0.145	0.000	0.000	0.000	0.000
189	A	961	GLU	-1	-0.872	-0.929	45.273	6.968	6.968	0.000	0.000	0.000	0.000
190	A	962	ASP	-1	-0.881	-0.936	48.970	6.133	6.133	0.000	0.000	0.000	0.000
191	A	963	ARG	1	0.719	0.855	51.300	-6.220	-6.220	0.000	0.000	0.000	0.000
192	A	964	ASP	-1	-0.884	-0.933	51.224	6.050	6.050	0.000	0.000	0.000	0.000
193	A	965	THR	0	-0.055	-0.027	52.163	-0.124	-0.124	0.000	0.000	0.000	0.000
194	A	966	MET	0	-0.044	-0.006	54.783	-0.147	-0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:773:ASP)