FMO DATABASE

FMODB ID: GYQZ1

Calculation Name: 1QQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QQG

Chain ID: A

ChEMBL ID:

UniProt ID: P35568

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	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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2421925.714104
FMO2-HF: Nuclear repulsion	2338459.226221
FMO2-HF: Total energy	-83466.487883
FMO2-MP2: Total energy	-83708.864179

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:12:ASP)

Summations of interaction energy for fragment #1(A:12: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.
-247.739	-236.121	9.302	-9.629	-11.289	0.083

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.821 / q_NPA : -0.918

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	14	ARG	1	0.933	0.973	2.504	-54.620	-52.505	0.725	-1.241	-1.598	0.002
4	A	15	LYS	1	0.948	0.987	6.280	-26.084	-26.084	0.000	0.000	0.000	0.000
5	A	16	VAL	0	-0.015	0.000	8.537	2.578	2.578	0.000	0.000	0.000	0.000
6	A	17	GLY	0	0.052	0.031	11.031	-1.995	-1.995	0.000	0.000	0.000	0.000
7	A	18	TYR	0	-0.033	-0.015	14.498	0.412	0.412	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.086	0.069	16.068	-0.423	-0.423	0.000	0.000	0.000	0.000
9	A	20	ARG	1	0.903	0.927	19.188	-12.842	-12.842	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.861	0.936	18.798	-15.584	-15.584	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.071	0.042	22.091	-0.557	-0.557	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.965	0.982	25.099	-10.912	-10.912	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.019	-0.031	24.861	-0.252	-0.252	0.000	0.000	0.000	0.000
14	A	25	MET	0	0.071	0.042	25.710	0.055	0.055	0.000	0.000	0.000	0.000
15	A	26	HIS	0	-0.008	0.024	23.073	0.523	0.523	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.977	0.995	20.768	-14.500	-14.500	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.828	0.927	17.002	-15.903	-15.903	0.000	0.000	0.000	0.000
18	A	29	PHE	0	0.047	0.017	10.607	-0.598	-0.598	0.000	0.000	0.000	0.000
19	A	30	PHE	0	0.043	0.009	12.480	0.951	0.951	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.002	-0.009	6.295	0.121	0.121	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.002	0.006	7.922	0.158	0.158	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.841	0.922	2.021	-105.689	-100.261	7.996	-6.665	-6.758	0.092
23	A	34	ALA	0	0.038	0.008	2.947	-8.423	-7.241	0.128	-0.444	-0.866	0.000
24	A	35	ALA	0	-0.007	-0.008	2.796	5.355	7.231	0.341	-0.965	-1.251	-0.012
25	A	36	SER	0	-0.012	-0.001	2.935	1.349	1.785	0.109	-0.151	-0.394	0.000
26	A	37	GLU	-1	-0.888	-0.944	5.070	27.860	27.915	-0.001	-0.006	-0.048	0.000
27	A	38	ALA	0	-0.038	-0.038	6.358	-1.858	-1.858	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.002	0.011	4.358	-1.476	-1.369	-0.001	-0.020	-0.086	0.000
29	A	40	GLY	0	-0.007	0.007	5.372	1.095	1.151	-0.001	0.000	-0.055	0.000
30	A	41	PRO	0	0.073	0.029	5.764	3.976	3.976	0.000	0.000	0.000	0.000
31	A	42	ALA	0	0.048	0.038	5.932	5.434	5.434	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.809	0.905	3.614	-58.896	-58.533	0.006	-0.137	-0.233	0.001
33	A	44	LEU	0	0.021	0.026	7.583	3.502	3.502	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.808	-0.893	6.772	41.052	41.052	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.005	0.008	10.284	-1.117	-1.117	0.000	0.000	0.000	0.000
36	A	47	TYR	0	0.042	0.015	7.774	-0.873	-0.873	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-1.005	-1.013	14.165	14.676	14.676	0.000	0.000	0.000	0.000
38	A	49	ASN	0	0.031	-0.010	16.465	-0.170	-0.170	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.869	-0.942	13.329	22.364	22.364	0.000	0.000	0.000	0.000
40	A	51	LYN	0	-0.002	0.006	13.523	1.952	1.952	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.913	0.963	14.674	-16.348	-16.348	0.000	0.000	0.000	0.000
42	A	53	TRP	0	0.027	0.021	6.091	-1.977	-1.977	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.932	0.966	9.795	-17.962	-17.962	0.000	0.000	0.000	0.000
44	A	55	HIS	0	-0.014	-0.022	11.579	1.452	1.452	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.958	0.989	7.367	-36.871	-36.871	0.000	0.000	0.000	0.000
46	A	57	SER	0	0.027	0.023	11.775	-0.857	-0.857	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.050	-0.046	13.713	-2.111	-2.111	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.045	0.047	12.228	2.117	2.117	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.018	0.000	9.560	-1.867	-1.867	0.000	0.000	0.000	0.000
50	A	61	LYS	1	0.925	0.948	12.344	-18.259	-18.259	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.809	0.875	13.927	-18.684	-18.684	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.005	-0.023	9.105	1.381	1.381	0.000	0.000	0.000	0.000
53	A	64	ILE	0	-0.003	-0.004	11.634	-1.505	-1.505	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.059	0.030	10.727	1.802	1.802	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.033	0.012	9.621	-1.859	-1.859	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.894	-0.930	12.384	20.466	20.466	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.073	-0.043	14.328	-1.492	-1.492	0.000	0.000	0.000	0.000
58	A	69	CYS	0	-0.083	-0.045	15.410	-0.999	-0.999	0.000	0.000	0.000	0.000
59	A	70	PHE	0	0.031	0.012	17.754	0.057	0.057	0.000	0.000	0.000	0.000
60	A	71	ASN	0	-0.056	-0.053	20.436	-0.502	-0.502	0.000	0.000	0.000	0.000
61	A	72	ILE	0	0.024	0.016	15.849	0.410	0.410	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.050	0.034	20.150	-0.683	-0.683	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.884	0.961	22.387	-12.842	-12.842	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.794	0.860	24.207	-11.870	-11.870	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.006	-0.015	26.915	0.230	0.230	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.838	-0.916	29.504	10.599	10.599	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.099	-0.074	32.012	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.852	0.944	31.085	-10.247	-10.247	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.030	-0.022	27.084	0.374	0.374	0.000	0.000	0.000	0.000
70	A	81	LYS	1	1.027	1.000	29.229	-9.678	-9.678	0.000	0.000	0.000	0.000
71	A	82	HIS	0	0.013	0.027	25.057	-0.241	-0.241	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.011	0.015	23.549	0.730	0.730	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.022	0.035	18.138	-0.258	-0.258	0.000	0.000	0.000	0.000
74	A	85	ALA	0	-0.029	-0.024	20.526	0.359	0.359	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.010	0.011	14.916	0.049	0.049	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.019	-0.007	19.451	-0.597	-0.597	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.079	0.041	17.876	-0.061	-0.061	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.912	0.952	20.721	-13.760	-13.760	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.800	-0.909	22.192	12.618	12.618	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.834	-0.892	19.489	15.494	15.494	0.000	0.000	0.000	0.000
81	A	92	HIS	0	0.003	0.017	22.440	0.297	0.297	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.032	-0.009	16.166	-0.060	-0.060	0.000	0.000	0.000	0.000
83	A	94	ALA	0	0.031	0.019	19.789	0.370	0.370	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.057	-0.029	16.555	0.102	0.102	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.017	-0.020	20.083	-0.384	-0.384	0.000	0.000	0.000	0.000
86	A	97	ALA	0	-0.002	-0.002	21.178	0.415	0.415	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.929	-0.972	22.511	13.356	13.356	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.023	0.006	23.933	-0.573	-0.573	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.900	-0.962	24.302	11.727	11.727	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.032	0.027	23.314	0.353	0.353	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.882	-0.948	19.063	16.817	16.817	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.029	-0.042	19.267	0.788	0.788	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.821	-0.915	20.070	14.908	14.908	0.000	0.000	0.000	0.000
94	A	105	SER	0	0.007	0.010	16.714	1.052	1.052	0.000	0.000	0.000	0.000
95	A	106	TRP	0	-0.012	-0.032	11.945	1.860	1.860	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.028	-0.009	15.445	0.815	0.815	0.000	0.000	0.000	0.000
97	A	108	GLN	0	0.021	0.006	16.676	0.547	0.547	0.000	0.000	0.000	0.000
98	A	109	ALA	0	-0.022	0.000	11.395	0.596	0.596	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.052	-0.051	11.932	1.260	1.260	0.000	0.000	0.000	0.000
100	A	111	LEU	0	0.003	0.002	13.336	0.276	0.276	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.053	-0.013	11.809	1.138	1.138	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.064	-0.031	6.830	1.115	1.115	0.000	0.000	0.000	0.000
103	A	114	HIS	0	-0.033	0.009	10.598	0.576	0.576	0.000	0.000	0.000	0.000
104	A	159	ALA	0	0.003	0.005	24.094	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	160	PHE	0	-0.036	-0.038	25.296	-0.572	-0.572	0.000	0.000	0.000	0.000
106	A	161	LYS	1	0.920	0.974	25.973	-9.473	-9.473	0.000	0.000	0.000	0.000
107	A	162	GLU	-1	-0.872	-0.921	27.144	11.272	11.272	0.000	0.000	0.000	0.000
108	A	163	VAL	0	-0.001	0.006	25.615	-0.215	-0.215	0.000	0.000	0.000	0.000
109	A	164	TRP	0	0.066	0.056	27.445	0.287	0.287	0.000	0.000	0.000	0.000
110	A	165	GLN	0	0.023	0.007	26.853	0.172	0.172	0.000	0.000	0.000	0.000
111	A	166	VAL	0	-0.011	-0.006	29.747	-0.116	-0.116	0.000	0.000	0.000	0.000
112	A	167	ILE	0	0.004	-0.010	33.321	0.051	0.051	0.000	0.000	0.000	0.000
113	A	168	LEU	0	0.007	0.010	35.821	-0.241	-0.241	0.000	0.000	0.000	0.000
114	A	169	LYS	1	0.939	0.959	38.337	-7.963	-7.963	0.000	0.000	0.000	0.000
115	A	170	PRO	0	0.018	0.007	41.627	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	171	LYS	1	0.941	0.978	44.550	-7.295	-7.295	0.000	0.000	0.000	0.000
117	A	172	GLY	0	0.055	0.023	45.847	0.118	0.118	0.000	0.000	0.000	0.000
118	A	173	LEU	0	-0.015	-0.018	44.656	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	174	GLY	0	-0.005	0.019	43.010	0.110	0.110	0.000	0.000	0.000	0.000
120	A	175	GLN	0	0.012	-0.002	43.918	0.129	0.129	0.000	0.000	0.000	0.000
121	A	176	THR	0	-0.002	0.009	46.391	-0.039	-0.039	0.000	0.000	0.000	0.000
122	A	177	LYS	1	0.890	0.954	43.667	-6.898	-6.898	0.000	0.000	0.000	0.000
123	A	178	ASN	0	-0.008	0.002	42.192	0.103	0.103	0.000	0.000	0.000	0.000
124	A	179	LEU	0	-0.061	-0.014	38.444	0.224	0.224	0.000	0.000	0.000	0.000
125	A	180	ILE	0	0.013	-0.005	39.505	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	181	GLY	0	0.000	0.005	36.469	0.148	0.148	0.000	0.000	0.000	0.000
127	A	182	ILE	0	-0.025	-0.019	29.870	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	183	TYR	0	0.019	0.019	32.139	0.062	0.062	0.000	0.000	0.000	0.000
129	A	184	ARG	1	0.782	0.882	24.238	-12.135	-12.135	0.000	0.000	0.000	0.000
130	A	185	LEU	0	0.006	0.018	30.454	-0.156	-0.156	0.000	0.000	0.000	0.000
131	A	186	CYS	0	-0.040	-0.023	29.237	0.396	0.396	0.000	0.000	0.000	0.000
132	A	187	LEU	0	0.025	0.020	30.522	-0.307	-0.307	0.000	0.000	0.000	0.000
133	A	188	THR	0	0.033	0.008	30.419	0.274	0.274	0.000	0.000	0.000	0.000
134	A	189	SER	0	0.001	-0.024	32.138	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	190	LYS	1	1.043	1.026	33.644	-9.144	-9.144	0.000	0.000	0.000	0.000
136	A	191	THR	0	-0.038	-0.007	34.616	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	192	ILE	0	0.045	0.026	34.734	0.227	0.227	0.000	0.000	0.000	0.000
138	A	193	SER	0	-0.021	-0.003	32.370	-0.311	-0.311	0.000	0.000	0.000	0.000
139	A	194	PHE	0	0.047	0.025	33.139	0.238	0.238	0.000	0.000	0.000	0.000
140	A	195	VAL	0	0.048	0.020	28.670	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	196	LYS	1	0.939	0.978	31.014	-9.414	-9.414	0.000	0.000	0.000	0.000
142	A	197	LEU	0	-0.010	-0.015	26.148	0.244	0.244	0.000	0.000	0.000	0.000
143	A	198	ASN	0	-0.073	-0.055	26.022	-0.772	-0.772	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.061	-0.018	27.523	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	200	GLU	-1	-0.883	-0.954	24.948	12.566	12.566	0.000	0.000	0.000	0.000
146	A	201	ALA	0	-0.005	0.009	27.962	0.027	0.027	0.000	0.000	0.000	0.000
147	A	202	ALA	0	-0.039	-0.033	31.203	0.021	0.021	0.000	0.000	0.000	0.000
148	A	203	ALA	0	-0.043	-0.002	33.264	-0.185	-0.185	0.000	0.000	0.000	0.000
149	A	204	VAL	0	0.005	-0.007	36.482	-0.211	-0.211	0.000	0.000	0.000	0.000
150	A	205	VAL	0	0.010	-0.002	35.255	0.248	0.248	0.000	0.000	0.000	0.000
151	A	206	LEU	0	-0.007	-0.002	37.789	-0.253	-0.253	0.000	0.000	0.000	0.000
152	A	207	GLN	0	0.043	0.012	38.686	0.240	0.240	0.000	0.000	0.000	0.000
153	A	208	LEU	0	0.045	0.011	37.081	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	209	MET	0	0.017	0.010	40.983	-0.124	-0.124	0.000	0.000	0.000	0.000
155	A	210	ASN	0	-0.071	-0.033	43.881	-0.147	-0.147	0.000	0.000	0.000	0.000
156	A	211	ILE	0	0.016	0.013	40.267	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	212	ARG	1	0.911	0.965	44.905	-6.187	-6.187	0.000	0.000	0.000	0.000
158	A	213	ARG	1	0.939	0.970	46.335	-6.541	-6.541	0.000	0.000	0.000	0.000
159	A	214	CYS	0	-0.026	0.009	41.810	0.078	0.078	0.000	0.000	0.000	0.000
160	A	215	GLY	0	0.013	0.002	43.384	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	216	HIS	0	-0.028	-0.017	41.234	0.143	0.143	0.000	0.000	0.000	0.000
162	A	217	SER	0	0.016	0.017	43.229	-0.224	-0.224	0.000	0.000	0.000	0.000
163	A	218	GLU	-1	-0.900	-0.945	43.391	7.171	7.171	0.000	0.000	0.000	0.000
164	A	219	ASN	0	-0.052	-0.022	38.009	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	220	PHE	0	-0.028	-0.029	39.106	0.199	0.199	0.000	0.000	0.000	0.000
166	A	221	PHE	0	0.090	0.018	37.955	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	222	PHE	0	-0.017	0.003	40.738	0.031	0.031	0.000	0.000	0.000	0.000
168	A	223	ILE	0	0.016	0.002	38.508	0.056	0.056	0.000	0.000	0.000	0.000
169	A	224	GLU	-1	-0.863	-0.929	43.059	6.353	6.353	0.000	0.000	0.000	0.000
170	A	225	VAL	0	-0.009	-0.006	43.562	0.035	0.035	0.000	0.000	0.000	0.000
171	A	226	GLY	0	0.033	-0.002	46.464	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	227	ARG	1	0.957	0.946	49.092	-5.634	-5.634	0.000	0.000	0.000	0.000
173	A	228	SER	0	-0.043	-0.011	48.419	0.007	0.007	0.000	0.000	0.000	0.000
174	A	229	ALA	0	0.047	0.049	45.474	0.100	0.100	0.000	0.000	0.000	0.000
175	A	230	VAL	0	0.041	0.022	42.060	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	231	THR	0	-0.069	-0.038	43.228	0.012	0.012	0.000	0.000	0.000	0.000
177	A	232	GLY	0	0.000	0.009	46.115	-0.086	-0.086	0.000	0.000	0.000	0.000
178	A	233	PRO	0	-0.030	-0.021	48.190	0.109	0.109	0.000	0.000	0.000	0.000
179	A	234	GLY	0	0.057	0.019	48.962	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	235	GLU	-1	-0.854	-0.930	45.938	6.692	6.692	0.000	0.000	0.000	0.000
181	A	236	PHE	0	0.008	0.010	41.020	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	237	TRP	0	-0.011	-0.019	42.656	0.154	0.154	0.000	0.000	0.000	0.000
183	A	238	MET	0	-0.041	-0.005	37.271	0.206	0.206	0.000	0.000	0.000	0.000
184	A	239	GLN	0	-0.037	-0.005	37.557	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	240	VAL	0	-0.005	-0.003	34.246	0.273	0.273	0.000	0.000	0.000	0.000
186	A	241	ASP	-1	-0.926	-0.965	30.394	10.247	10.247	0.000	0.000	0.000	0.000
187	A	242	ASP	-1	-0.733	-0.878	34.035	9.319	9.319	0.000	0.000	0.000	0.000
188	A	243	SER	0	0.055	0.003	36.602	0.119	0.119	0.000	0.000	0.000	0.000
189	A	244	VAL	0	-0.015	0.017	34.322	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	245	VAL	0	0.015	0.003	32.295	0.061	0.061	0.000	0.000	0.000	0.000
191	A	246	ALA	0	-0.003	-0.001	34.616	0.028	0.028	0.000	0.000	0.000	0.000
192	A	247	GLN	0	-0.016	0.001	37.704	-0.092	-0.092	0.000	0.000	0.000	0.000
193	A	248	ASN	0	0.019	0.008	32.690	0.178	0.178	0.000	0.000	0.000	0.000
194	A	249	MET	0	-0.029	0.023	33.733	0.054	0.054	0.000	0.000	0.000	0.000
195	A	250	HIS	0	0.000	-0.009	35.720	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	251	GLU	-1	-0.897	-0.949	37.460	8.252	8.252	0.000	0.000	0.000	0.000
197	A	252	THR	0	0.001	-0.022	32.456	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	253	ILE	0	-0.024	-0.023	35.518	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.036	-0.016	37.412	-0.157	-0.157	0.000	0.000	0.000	0.000
200	A	255	GLU	-1	-0.905	-0.962	37.464	7.814	7.814	0.000	0.000	0.000	0.000
201	A	256	ALA	0	-0.014	-0.001	36.435	0.001	0.001	0.000	0.000	0.000	0.000
202	A	257	MET	0	-0.083	-0.047	38.133	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	258	ARG	1	0.958	0.963	41.641	-7.258	-7.258	0.000	0.000	0.000	0.000
204	A	259	ALA	0	0.058	0.045	38.884	-0.117	-0.117	0.000	0.000	0.000	0.000
205	A	260	MET	0	-0.097	-0.048	40.311	0.027	0.027	0.000	0.000	0.000	0.000
206	A	261	SER	0	-0.137	-0.046	42.097	-0.144	-0.144	0.000	0.000	0.000	0.000
207	A	262	ASP	-1	-0.925	-0.960	41.526	7.261	7.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)