FMO DATABASE

FMODB ID: LZ3G9

Calculation Name: 2GQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GQ0

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6Z3

Base Structure: X-ray

Registration Date: 2023-09-19

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3545853.847482
FMO2-HF: Nuclear repulsion	3441025.540006
FMO2-HF: Total energy	-104828.307476
FMO2-MP2: Total energy	-105136.209934

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:230:ALA)

Summations of interaction energy for fragment #1(A:230:ALA)

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.
-0.0010000000000001	0.985	-0.005	-0.42	-0.56	0.002

Interaction energy analysis for fragmet #1(A:230:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.005

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	232	ALA	0	0.038	0.019	3.860	-0.663	0.323	-0.005	-0.420	-0.560	0.002
4	A	233	LEU	0	0.027	0.045	6.193	0.404	0.404	0.000	0.000	0.000	0.000
5	A	234	TRP	0	0.004	-0.015	7.766	0.062	0.062	0.000	0.000	0.000	0.000
6	A	235	THR	0	-0.072	-0.060	9.153	0.041	0.041	0.000	0.000	0.000	0.000
7	A	236	ARG	1	0.808	0.889	7.400	-1.219	-1.219	0.000	0.000	0.000	0.000
8	A	237	ASN	0	-0.020	-0.030	11.843	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	238	LYS	1	0.919	0.948	14.748	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	239	SER	0	-0.013	-0.003	16.679	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	240	GLU	-1	-0.910	-0.934	13.793	0.437	0.437	0.000	0.000	0.000	0.000
12	A	241	ILE	0	-0.058	-0.010	11.001	0.166	0.166	0.000	0.000	0.000	0.000
13	A	242	THR	0	-0.008	-0.025	12.912	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	243	ASP	-1	-0.859	-0.948	13.944	0.243	0.243	0.000	0.000	0.000	0.000
15	A	244	GLU	-1	-0.817	-0.899	14.006	0.218	0.218	0.000	0.000	0.000	0.000
16	A	245	GLU	-1	-0.770	-0.830	9.457	1.158	1.158	0.000	0.000	0.000	0.000
17	A	246	TYR	0	0.000	-0.019	10.649	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	247	LYS	1	0.778	0.873	13.037	-0.259	-0.259	0.000	0.000	0.000	0.000
19	A	248	GLU	-1	-0.821	-0.906	10.441	0.136	0.136	0.000	0.000	0.000	0.000
20	A	249	PHE	0	-0.033	-0.030	6.820	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	250	TYR	0	-0.064	-0.066	10.152	-0.100	-0.100	0.000	0.000	0.000	0.000
22	A	251	LYS	1	0.827	0.915	13.111	-0.173	-0.173	0.000	0.000	0.000	0.000
23	A	252	HIS	0	-0.039	-0.016	6.669	0.051	0.051	0.000	0.000	0.000	0.000
24	A	253	ILE	0	-0.081	-0.038	10.274	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	254	ALA	0	-0.008	-0.007	12.284	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	255	HIS	0	-0.048	-0.006	14.823	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	256	ASP	-1	-0.749	-0.834	16.263	0.006	0.006	0.000	0.000	0.000	0.000
28	A	257	PHE	0	-0.006	-0.018	16.450	0.002	0.002	0.000	0.000	0.000	0.000
29	A	258	ASN	0	-0.089	-0.047	18.397	0.028	0.028	0.000	0.000	0.000	0.000
30	A	259	ASP	-1	-0.748	-0.864	18.147	0.139	0.139	0.000	0.000	0.000	0.000
31	A	260	PRO	0	-0.071	-0.001	16.753	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	261	LEU	0	-0.003	-0.010	19.913	0.016	0.016	0.000	0.000	0.000	0.000
33	A	262	THR	0	-0.012	-0.018	21.669	0.013	0.013	0.000	0.000	0.000	0.000
34	A	263	TRP	0	0.033	0.004	17.318	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	264	SER	0	-0.047	-0.038	19.262	0.014	0.014	0.000	0.000	0.000	0.000
36	A	265	HIS	0	-0.013	0.015	14.019	0.005	0.005	0.000	0.000	0.000	0.000
37	A	266	ASN	0	-0.039	-0.027	17.548	0.012	0.012	0.000	0.000	0.000	0.000
38	A	267	ARG	1	0.920	0.963	14.551	-0.086	-0.086	0.000	0.000	0.000	0.000
39	A	268	VAL	0	-0.057	-0.019	20.102	0.013	0.013	0.000	0.000	0.000	0.000
40	A	269	GLU	-1	-0.867	-0.924	22.144	0.004	0.004	0.000	0.000	0.000	0.000
41	A	270	GLY	0	0.020	0.010	25.220	0.006	0.006	0.000	0.000	0.000	0.000
42	A	271	LYS	1	0.892	0.938	28.703	0.015	0.015	0.000	0.000	0.000	0.000
43	A	272	GLN	0	-0.072	-0.056	25.877	0.001	0.001	0.000	0.000	0.000	0.000
44	A	273	GLU	-1	-0.880	-0.904	21.810	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	274	TYR	0	0.015	-0.003	19.987	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	275	THR	0	-0.028	-0.010	14.722	0.034	0.034	0.000	0.000	0.000	0.000
47	A	276	SER	0	0.006	0.004	17.269	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	277	LEU	0	-0.041	-0.019	12.042	0.032	0.032	0.000	0.000	0.000	0.000
49	A	278	LEU	0	-0.013	0.016	16.128	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	279	TYR	0	0.031	-0.022	13.178	0.014	0.014	0.000	0.000	0.000	0.000
51	A	280	ILE	0	-0.007	0.000	19.397	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	281	PRO	0	0.040	0.021	21.188	0.014	0.014	0.000	0.000	0.000	0.000
53	A	282	SER	0	-0.003	-0.031	22.340	0.000	0.000	0.000	0.000	0.000	0.000
54	A	283	GLN	0	-0.006	0.001	24.188	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	284	ALA	0	0.005	0.000	24.904	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	285	PRO	0	0.004	0.001	23.542	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	286	TRP	0	0.020	-0.009	23.901	0.004	0.004	0.000	0.000	0.000	0.000
58	A	287	ASP	-1	-0.818	-0.903	25.777	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	288	MET	0	-0.015	0.009	28.201	0.000	0.000	0.000	0.000	0.000	0.000
60	A	289	TRP	0	-0.004	-0.018	29.289	0.001	0.001	0.000	0.000	0.000	0.000
61	A	290	ASN	0	-0.026	0.002	30.144	0.004	0.004	0.000	0.000	0.000	0.000
62	A	291	ARG	1	0.900	0.943	31.526	0.046	0.046	0.000	0.000	0.000	0.000
63	A	292	ASP	-1	-0.928	-0.974	30.361	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	293	HIS	0	-0.072	-0.024	24.846	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	294	LYS	1	0.879	0.936	21.096	0.137	0.137	0.000	0.000	0.000	0.000
66	A	295	HIS	0	-0.033	-0.025	22.525	0.003	0.003	0.000	0.000	0.000	0.000
67	A	296	GLY	0	0.057	0.030	22.106	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	297	LEU	0	-0.069	-0.028	18.362	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	298	LYS	1	0.845	0.910	11.204	0.292	0.292	0.000	0.000	0.000	0.000
70	A	299	LEU	0	-0.034	-0.017	15.871	0.020	0.020	0.000	0.000	0.000	0.000
71	A	300	TYR	0	-0.015	-0.018	9.213	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	301	VAL	0	0.030	0.007	15.306	0.042	0.042	0.000	0.000	0.000	0.000
73	A	302	GLN	0	0.006	0.008	16.467	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	303	ARG	1	0.915	0.955	11.072	0.181	0.181	0.000	0.000	0.000	0.000
75	A	304	VAL	0	-0.025	0.002	11.433	-0.115	-0.115	0.000	0.000	0.000	0.000
76	A	305	PHE	0	-0.024	-0.013	11.392	0.037	0.037	0.000	0.000	0.000	0.000
77	A	306	ILE	0	-0.033	-0.008	13.330	0.017	0.017	0.000	0.000	0.000	0.000
78	A	307	MET	0	0.004	0.004	16.720	0.025	0.025	0.000	0.000	0.000	0.000
79	A	308	ASP	-1	-0.782	-0.887	14.841	-0.266	-0.266	0.000	0.000	0.000	0.000
80	A	309	ASP	-1	-0.824	-0.881	17.491	-0.128	-0.128	0.000	0.000	0.000	0.000
81	A	310	ALA	0	0.016	0.018	20.027	0.011	0.011	0.000	0.000	0.000	0.000
82	A	311	GLU	-1	-0.727	-0.851	21.884	-0.091	-0.091	0.000	0.000	0.000	0.000
83	A	312	GLN	0	-0.062	-0.038	24.919	0.001	0.001	0.000	0.000	0.000	0.000
84	A	313	PHE	0	0.015	0.004	21.265	0.006	0.006	0.000	0.000	0.000	0.000
85	A	314	MET	0	-0.011	-0.002	23.221	0.011	0.011	0.000	0.000	0.000	0.000
86	A	315	PRO	0	-0.015	0.012	27.111	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	316	ASN	0	0.004	-0.016	29.738	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	317	TYR	0	-0.061	-0.050	31.195	0.001	0.001	0.000	0.000	0.000	0.000
89	A	318	LEU	0	-0.020	-0.019	27.289	0.005	0.005	0.000	0.000	0.000	0.000
90	A	319	ARG	1	0.768	0.864	26.444	0.029	0.029	0.000	0.000	0.000	0.000
91	A	320	PHE	0	0.047	0.017	25.256	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	321	VAL	0	-0.052	-0.017	21.619	0.002	0.002	0.000	0.000	0.000	0.000
93	A	322	ARG	1	0.835	0.915	17.899	0.097	0.097	0.000	0.000	0.000	0.000
94	A	323	GLY	0	0.034	-0.010	15.870	0.026	0.026	0.000	0.000	0.000	0.000
95	A	324	LEU	0	-0.059	-0.011	11.491	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	325	ILE	0	-0.010	-0.010	15.790	0.040	0.040	0.000	0.000	0.000	0.000
97	A	326	ASP	-1	-0.789	-0.880	13.757	-0.304	-0.304	0.000	0.000	0.000	0.000
98	A	327	SER	0	-0.023	-0.022	16.437	0.032	0.032	0.000	0.000	0.000	0.000
99	A	328	SER	0	0.003	-0.048	19.523	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	329	ASP	-1	-0.808	-0.884	21.704	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	330	LEU	0	-0.040	-0.013	22.259	0.006	0.006	0.000	0.000	0.000	0.000
102	A	331	PRO	0	0.015	0.013	22.995	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	332	LEU	0	0.032	-0.002	17.875	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	333	ASN	0	-0.019	-0.009	21.032	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	334	VAL	0	-0.021	-0.010	21.881	0.010	0.010	0.000	0.000	0.000	0.000
106	A	335	SER	0	0.027	0.000	23.617	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	336	ARG	1	0.838	0.861	22.350	0.124	0.124	0.000	0.000	0.000	0.000
108	A	337	GLU	-1	-0.852	-0.892	26.971	-0.081	-0.081	0.000	0.000	0.000	0.000
109	A	338	ILE	0	0.014	0.009	27.829	0.005	0.005	0.000	0.000	0.000	0.000
110	A	339	LEU	0	-0.035	-0.017	24.011	0.005	0.005	0.000	0.000	0.000	0.000
111	A	340	GLN	0	-0.024	-0.012	27.633	0.006	0.006	0.000	0.000	0.000	0.000
112	A	341	ASP	-1	-0.897	-0.932	30.847	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	342	SER	0	-0.091	-0.034	28.824	0.004	0.004	0.000	0.000	0.000	0.000
114	A	343	THR	0	-0.004	-0.016	31.067	0.002	0.002	0.000	0.000	0.000	0.000
115	A	344	VAL	0	0.037	0.009	26.417	0.004	0.004	0.000	0.000	0.000	0.000
116	A	345	THR	0	0.067	0.031	26.129	0.000	0.000	0.000	0.000	0.000	0.000
117	A	346	ARG	1	0.946	0.985	27.891	0.036	0.036	0.000	0.000	0.000	0.000
118	A	347	ASN	0	-0.038	-0.023	30.280	0.007	0.007	0.000	0.000	0.000	0.000
119	A	348	LEU	0	0.025	0.023	22.716	0.006	0.006	0.000	0.000	0.000	0.000
120	A	349	ARG	1	0.921	0.965	26.568	0.058	0.058	0.000	0.000	0.000	0.000
121	A	350	ASN	0	-0.068	-0.026	27.868	0.009	0.009	0.000	0.000	0.000	0.000
122	A	351	ALA	0	-0.022	-0.007	26.930	0.006	0.006	0.000	0.000	0.000	0.000
123	A	352	LEU	0	0.010	-0.002	21.791	0.008	0.008	0.000	0.000	0.000	0.000
124	A	353	THR	0	0.033	0.006	25.388	0.005	0.005	0.000	0.000	0.000	0.000
125	A	354	LYS	1	0.847	0.904	28.302	0.012	0.012	0.000	0.000	0.000	0.000
126	A	355	ARG	1	0.867	0.944	23.089	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	356	VAL	0	0.038	0.012	24.017	0.009	0.009	0.000	0.000	0.000	0.000
128	A	357	LEU	0	0.005	0.008	26.108	0.006	0.006	0.000	0.000	0.000	0.000
129	A	358	GLN	0	0.016	0.015	27.413	0.003	0.003	0.000	0.000	0.000	0.000
130	A	359	MET	0	-0.045	0.001	22.187	0.009	0.009	0.000	0.000	0.000	0.000
131	A	360	LEU	0	0.007	0.003	26.036	0.007	0.007	0.000	0.000	0.000	0.000
132	A	361	GLU	-1	-0.809	-0.902	28.508	0.030	0.030	0.000	0.000	0.000	0.000
133	A	362	LYS	1	0.722	0.842	26.838	-0.068	-0.068	0.000	0.000	0.000	0.000
134	A	363	LEU	0	0.014	0.005	25.836	0.004	0.004	0.000	0.000	0.000	0.000
135	A	364	ALA	0	-0.041	-0.028	28.639	0.002	0.002	0.000	0.000	0.000	0.000
136	A	365	LYS	1	0.786	0.890	31.788	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	366	ASP	-1	-0.803	-0.863	28.388	0.077	0.077	0.000	0.000	0.000	0.000
138	A	367	ASP	-1	-0.832	-0.922	27.444	0.077	0.077	0.000	0.000	0.000	0.000
139	A	368	ALA	0	0.062	0.027	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	369	GLU	-1	-0.930	-0.952	31.781	0.049	0.049	0.000	0.000	0.000	0.000
141	A	370	LYS	1	0.879	0.953	24.204	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	371	TYR	0	-0.035	-0.034	29.244	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	372	GLN	0	-0.024	-0.015	31.215	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	373	THR	0	-0.007	-0.016	28.550	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	374	PHE	0	0.011	-0.004	27.385	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	375	TRP	0	0.002	0.014	29.710	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	376	GLN	0	-0.050	-0.040	33.145	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	377	GLN	0	-0.049	-0.008	28.692	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	378	PHE	0	-0.015	-0.012	25.745	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	379	GLY	0	0.054	0.016	31.218	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	380	LEU	0	-0.056	-0.035	34.640	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	381	VAL	0	-0.025	-0.002	30.869	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	382	LEU	0	0.013	0.004	31.162	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	383	LYS	1	0.774	0.854	34.381	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	384	GLU	-1	-0.785	-0.879	34.794	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	385	GLY	0	0.028	0.003	35.879	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	386	PRO	0	-0.037	-0.034	36.489	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	387	ALA	0	-0.002	0.022	39.889	0.000	0.000	0.000	0.000	0.000	0.000
159	A	388	GLU	-1	-0.841	-0.903	34.020	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	389	ASP	-1	-0.796	-0.885	34.111	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	390	PHE	0	0.065	0.029	37.367	0.003	0.003	0.000	0.000	0.000	0.000
162	A	391	ALA	0	-0.026	-0.005	36.906	0.002	0.002	0.000	0.000	0.000	0.000
163	A	392	ASN	0	-0.021	-0.031	33.246	0.005	0.005	0.000	0.000	0.000	0.000
164	A	393	GLN	0	-0.038	-0.018	36.764	0.004	0.004	0.000	0.000	0.000	0.000
165	A	394	GLU	-1	-0.867	-0.927	39.539	0.012	0.012	0.000	0.000	0.000	0.000
166	A	395	ALA	0	0.022	0.006	34.480	0.002	0.002	0.000	0.000	0.000	0.000
167	A	396	ILE	0	-0.022	-0.012	34.558	0.002	0.002	0.000	0.000	0.000	0.000
168	A	397	ALA	0	0.018	0.000	36.245	0.001	0.001	0.000	0.000	0.000	0.000
169	A	398	LYS	1	0.789	0.908	37.528	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	399	LEU	0	-0.009	0.019	31.551	0.003	0.003	0.000	0.000	0.000	0.000
171	A	400	LEU	0	-0.032	0.005	35.367	0.001	0.001	0.000	0.000	0.000	0.000
172	A	401	ARG	1	0.820	0.906	36.104	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	402	PHE	0	0.038	0.014	39.419	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	403	ALA	0	0.032	0.031	42.684	0.002	0.002	0.000	0.000	0.000	0.000
175	A	404	SER	0	-0.037	-0.061	45.303	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	405	THR	0	-0.010	-0.006	48.776	0.000	0.000	0.000	0.000	0.000	0.000
177	A	406	HIS	0	0.000	0.018	48.572	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	407	THR	0	0.015	0.001	48.371	0.001	0.001	0.000	0.000	0.000	0.000
179	A	408	ASP	-1	-0.855	-0.903	49.811	0.011	0.011	0.000	0.000	0.000	0.000
180	A	409	SER	0	-0.019	-0.013	45.066	0.000	0.000	0.000	0.000	0.000	0.000
181	A	410	SER	0	-0.006	-0.004	45.435	0.000	0.000	0.000	0.000	0.000	0.000
182	A	411	ALA	0	0.005	0.005	41.201	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	412	GLN	0	-0.002	0.001	39.432	0.001	0.001	0.000	0.000	0.000	0.000
184	A	413	THR	0	0.003	0.000	39.032	0.001	0.001	0.000	0.000	0.000	0.000
185	A	414	VAL	0	-0.014	0.012	40.463	0.002	0.002	0.000	0.000	0.000	0.000
186	A	415	SER	0	-0.014	-0.041	39.560	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	416	LEU	0	0.024	-0.007	41.319	0.000	0.000	0.000	0.000	0.000	0.000
188	A	417	GLU	-1	-0.759	-0.887	40.219	0.019	0.019	0.000	0.000	0.000	0.000
189	A	418	ASP	-1	-0.887	-0.891	41.784	0.024	0.024	0.000	0.000	0.000	0.000
190	A	419	TYR	0	-0.021	-0.031	44.669	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	420	VAL	0	0.022	-0.013	46.893	0.000	0.000	0.000	0.000	0.000	0.000
192	A	421	SER	0	-0.076	-0.042	45.780	0.000	0.000	0.000	0.000	0.000	0.000
193	A	422	ARG	1	0.784	0.866	46.035	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	423	MET	0	-0.075	0.005	51.260	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	424	LYS	1	0.861	0.929	53.467	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	425	GLU	-1	-0.784	-0.891	57.202	0.010	0.010	0.000	0.000	0.000	0.000
197	A	426	GLY	0	0.001	-0.004	59.937	0.000	0.000	0.000	0.000	0.000	0.000
198	A	427	GLN	0	-0.075	-0.019	53.665	0.000	0.000	0.000	0.000	0.000	0.000
199	A	428	GLU	-1	-0.872	-0.948	55.931	0.009	0.009	0.000	0.000	0.000	0.000
200	A	429	LYS	1	0.861	0.924	54.185	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	430	ILE	0	0.038	0.024	47.888	0.001	0.001	0.000	0.000	0.000	0.000
202	A	431	TYR	0	0.000	-0.009	51.759	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	432	TYR	0	0.031	0.005	49.684	0.001	0.001	0.000	0.000	0.000	0.000
204	A	433	ILE	0	-0.056	-0.024	51.215	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	434	THR	0	-0.012	-0.029	48.438	0.001	0.001	0.000	0.000	0.000	0.000
206	A	435	ALA	0	-0.027	-0.012	50.160	0.000	0.000	0.000	0.000	0.000	0.000
207	A	436	ASP	-1	-0.883	-0.943	49.562	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	437	SER	0	0.005	-0.007	48.256	0.000	0.000	0.000	0.000	0.000	0.000
209	A	438	TYR	0	0.059	0.021	47.161	0.000	0.000	0.000	0.000	0.000	0.000
210	A	439	ALA	0	0.019	0.011	49.159	0.001	0.001	0.000	0.000	0.000	0.000
211	A	440	ALA	0	0.010	0.023	52.430	0.000	0.000	0.000	0.000	0.000	0.000
212	A	441	ALA	0	0.003	0.004	50.951	0.000	0.000	0.000	0.000	0.000	0.000
213	A	442	LYS	1	0.859	0.901	52.095	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	443	SER	0	-0.080	-0.062	54.094	0.000	0.000	0.000	0.000	0.000	0.000
215	A	444	SER	0	0.018	0.026	56.747	0.000	0.000	0.000	0.000	0.000	0.000
216	A	445	PRO	0	0.028	0.004	58.535	0.001	0.001	0.000	0.000	0.000	0.000
217	A	446	HIS	0	0.019	0.001	58.510	0.001	0.001	0.000	0.000	0.000	0.000
218	A	447	LEU	0	-0.008	0.006	54.941	0.000	0.000	0.000	0.000	0.000	0.000
219	A	448	GLU	-1	-0.933	-0.946	58.894	0.005	0.005	0.000	0.000	0.000	0.000
220	A	449	LEU	0	0.022	0.003	62.295	0.001	0.001	0.000	0.000	0.000	0.000
221	A	450	LEU	0	0.038	0.017	57.095	0.000	0.000	0.000	0.000	0.000	0.000
222	A	451	ARG	1	0.975	0.993	57.587	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	452	LYS	1	0.845	0.903	60.184	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	453	LYS	1	0.830	0.933	61.120	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	454	GLY	0	-0.013	-0.010	59.217	0.001	0.001	0.000	0.000	0.000	0.000
226	A	455	ILE	0	-0.043	-0.020	55.901	0.001	0.001	0.000	0.000	0.000	0.000
227	A	456	GLU	-1	-0.733	-0.805	48.670	0.014	0.014	0.000	0.000	0.000	0.000
228	A	457	VAL	0	-0.031	-0.009	52.582	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	458	LEU	0	0.031	0.013	46.204	0.001	0.001	0.000	0.000	0.000	0.000
230	A	459	LEU	0	-0.079	-0.049	48.128	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	460	LEU	0	-0.008	0.004	45.125	0.000	0.000	0.000	0.000	0.000	0.000
232	A	461	SER	0	0.006	-0.011	45.476	0.000	0.000	0.000	0.000	0.000	0.000
233	A	462	ASP	-1	-0.780	-0.839	41.079	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	463	ARG	1	0.971	0.969	40.696	0.015	0.015	0.000	0.000	0.000	0.000
235	A	464	ILE	0	-0.064	-0.033	38.939	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	465	ASP	-1	-0.736	-0.870	43.042	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	466	GLU	-1	-0.852	-0.909	44.830	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	467	TRP	0	-0.069	-0.021	40.204	0.000	0.000	0.000	0.000	0.000	0.000
239	A	468	MET	0	0.042	0.035	41.457	0.000	0.000	0.000	0.000	0.000	0.000
240	A	469	MET	0	-0.017	-0.006	44.251	0.000	0.000	0.000	0.000	0.000	0.000
241	A	470	ASN	0	-0.093	-0.037	47.389	0.001	0.001	0.000	0.000	0.000	0.000
242	A	471	TYR	0	-0.022	-0.014	43.985	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	472	LEU	0	-0.023	-0.004	42.552	0.001	0.001	0.000	0.000	0.000	0.000
244	A	473	THR	0	0.038	0.016	45.397	0.001	0.001	0.000	0.000	0.000	0.000
245	A	474	GLU	-1	-0.954	-0.987	47.502	0.003	0.003	0.000	0.000	0.000	0.000
246	A	475	PHE	0	-0.008	-0.012	41.620	0.000	0.000	0.000	0.000	0.000	0.000
247	A	476	ASP	-1	-0.831	-0.895	45.842	0.013	0.013	0.000	0.000	0.000	0.000
248	A	477	GLY	0	0.028	0.027	47.442	0.001	0.001	0.000	0.000	0.000	0.000
249	A	478	LYS	1	0.821	0.895	50.072	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	479	PRO	0	-0.001	-0.008	50.576	0.000	0.000	0.000	0.000	0.000	0.000
251	A	480	PHE	0	0.036	0.011	45.931	0.001	0.001	0.000	0.000	0.000	0.000
252	A	481	GLN	0	-0.056	-0.023	51.654	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	482	SER	0	0.070	0.058	54.031	0.001	0.001	0.000	0.000	0.000	0.000
254	A	483	VAL	0	0.009	-0.020	54.844	0.000	0.000	0.000	0.000	0.000	0.000
255	A	484	SER	0	-0.051	-0.021	56.498	0.000	0.000	0.000	0.000	0.000	0.000
256	A	485	LYS	1	0.923	0.974	57.688	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:230:ALA)