FMO DATABASE

FMODB ID: 7GL4K

Calculation Name: 3ZIK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIK

Chain ID: A

ChEMBL ID:

UniProt ID: Q75E93

Base Structure: X-ray

Registration Date: 2023-06-20

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5799405.06259
FMO2-HF: Nuclear repulsion	5650654.195532
FMO2-HF: Total energy	-148750.867058
FMO2-MP2: Total energy	-149183.319495

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:189:ARG)

Summations of interaction energy for fragment #1(A:189:ARG)

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.
-125.394	-122.813	34.035	-18.173	-18.445	-0.13

Interaction energy analysis for fragmet #1(A:189:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.903

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	191	PHE	0	0.022	0.001	2.849	-0.195	2.807	0.226	-1.181	-2.048	-0.002
4	A	192	ASN	0	-0.042	-0.028	1.936	-32.635	-31.260	10.022	-4.957	-6.440	-0.061
5	A	193	GLU	-1	-0.893	-0.920	4.419	-29.233	-28.992	0.000	-0.035	-0.206	0.000
6	A	194	LEU	0	-0.033	0.004	6.871	3.572	3.572	0.000	0.000	0.000	0.000
7	A	195	ARG	1	0.928	0.973	8.919	21.631	21.631	0.000	0.000	0.000	0.000
8	A	196	THR	0	-0.064	-0.059	11.999	1.353	1.353	0.000	0.000	0.000	0.000
9	A	197	MET	0	0.044	0.018	13.555	-1.052	-1.052	0.000	0.000	0.000	0.000
10	A	198	GLY	0	0.023	0.011	15.521	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	199	GLU	-1	-0.783	-0.870	11.634	-21.322	-21.322	0.000	0.000	0.000	0.000
12	A	200	THR	0	-0.043	-0.036	10.796	-1.361	-1.361	0.000	0.000	0.000	0.000
13	A	201	LEU	0	-0.004	-0.012	12.042	-0.255	-0.255	0.000	0.000	0.000	0.000
14	A	202	LYS	1	0.827	0.899	13.343	15.566	15.566	0.000	0.000	0.000	0.000
15	A	203	TYR	0	-0.042	-0.034	4.542	0.389	0.493	-0.001	-0.008	-0.095	0.000
16	A	204	SER	0	-0.027	-0.005	10.735	-0.494	-0.494	0.000	0.000	0.000	0.000
17	A	205	GLU	-1	-0.811	-0.877	12.591	-13.982	-13.982	0.000	0.000	0.000	0.000
18	A	206	ASP	-1	-0.741	-0.850	14.112	-14.785	-14.785	0.000	0.000	0.000	0.000
19	A	207	LEU	0	-0.009	0.001	12.568	0.483	0.483	0.000	0.000	0.000	0.000
20	A	208	ASP	-1	-0.748	-0.865	15.201	-16.505	-16.505	0.000	0.000	0.000	0.000
21	A	209	PHE	0	-0.030	-0.006	18.005	0.938	0.938	0.000	0.000	0.000	0.000
22	A	210	ILE	0	-0.059	-0.023	16.094	0.748	0.748	0.000	0.000	0.000	0.000
23	A	211	LEU	0	-0.014	-0.012	16.807	0.457	0.457	0.000	0.000	0.000	0.000
24	A	212	SER	0	-0.040	-0.007	20.600	0.679	0.679	0.000	0.000	0.000	0.000
25	A	213	ASP	-1	-0.850	-0.954	23.603	-10.799	-10.799	0.000	0.000	0.000	0.000
26	A	214	ASN	0	-0.100	-0.058	25.083	0.704	0.704	0.000	0.000	0.000	0.000
27	A	215	SER	0	-0.068	-0.027	22.567	0.251	0.251	0.000	0.000	0.000	0.000
28	A	216	MET	0	-0.058	-0.024	24.767	-0.186	-0.186	0.000	0.000	0.000	0.000
29	A	217	THR	0	0.014	0.022	27.282	0.253	0.253	0.000	0.000	0.000	0.000
30	A	218	THR	0	0.028	0.012	29.715	0.328	0.328	0.000	0.000	0.000	0.000
31	A	219	PRO	0	0.055	0.020	29.317	-0.368	-0.368	0.000	0.000	0.000	0.000
32	A	220	GLU	-1	-0.915	-0.963	28.648	-9.796	-9.796	0.000	0.000	0.000	0.000
33	A	221	HIS	0	0.003	-0.007	26.688	-0.318	-0.318	0.000	0.000	0.000	0.000
34	A	222	ARG	1	0.917	0.973	24.352	11.256	11.256	0.000	0.000	0.000	0.000
35	A	223	ARG	1	0.872	0.954	23.758	9.808	9.808	0.000	0.000	0.000	0.000
36	A	224	ASN	0	-0.040	-0.052	23.176	-0.497	-0.497	0.000	0.000	0.000	0.000
37	A	225	ASN	0	0.033	0.027	20.448	-0.751	-0.751	0.000	0.000	0.000	0.000
38	A	226	MET	0	0.017	0.035	19.049	-0.591	-0.591	0.000	0.000	0.000	0.000
39	A	227	LEU	0	-0.050	-0.037	18.678	-0.589	-0.589	0.000	0.000	0.000	0.000
40	A	228	ARG	1	0.748	0.839	15.723	14.262	14.262	0.000	0.000	0.000	0.000
41	A	229	LEU	0	0.074	0.053	13.233	-0.755	-0.755	0.000	0.000	0.000	0.000
42	A	230	CYS	0	-0.038	-0.016	13.755	-1.011	-1.011	0.000	0.000	0.000	0.000
43	A	231	LEU	0	-0.052	-0.029	14.330	-0.637	-0.637	0.000	0.000	0.000	0.000
44	A	232	ASP	-1	-0.863	-0.936	10.635	-19.193	-19.193	0.000	0.000	0.000	0.000
45	A	233	MET	0	-0.068	-0.050	9.775	-1.291	-1.291	0.000	0.000	0.000	0.000
46	A	234	MET	0	-0.075	-0.030	9.770	-1.589	-1.589	0.000	0.000	0.000	0.000
47	A	235	ASN	0	-0.005	0.002	10.113	0.099	0.099	0.000	0.000	0.000	0.000
48	A	236	ASN	0	-0.037	0.003	4.740	0.985	1.022	-0.001	-0.002	-0.034	0.000
49	A	237	GLU	-1	-0.748	-0.878	4.136	-35.997	-35.858	-0.001	-0.034	-0.104	0.000
50	A	238	ASP	-1	-0.807	-0.896	1.909	-44.902	-48.083	16.975	-8.941	-4.853	-0.015
51	A	239	LEU	0	0.046	0.053	3.117	-0.347	-0.431	0.125	0.398	-0.439	-0.001
52	A	240	CYS	0	-0.036	-0.009	6.660	2.659	2.659	0.000	0.000	0.000	0.000
53	A	241	GLN	0	-0.022	-0.018	1.911	-29.716	-28.768	6.690	-3.413	-4.226	-0.051
54	A	242	TYR	0	0.003	0.017	5.560	3.064	3.064	0.000	0.000	0.000	0.000
55	A	243	ILE	0	0.023	-0.004	6.898	2.614	2.614	0.000	0.000	0.000	0.000
56	A	244	VAL	0	0.001	-0.003	8.791	1.951	1.951	0.000	0.000	0.000	0.000
57	A	245	LYS	1	0.860	0.936	7.341	32.043	32.043	0.000	0.000	0.000	0.000
58	A	246	TYR	0	-0.044	-0.027	8.011	1.782	1.782	0.000	0.000	0.000	0.000
59	A	247	ARG	1	0.759	0.838	12.150	19.653	19.653	0.000	0.000	0.000	0.000
60	A	248	HIS	0	-0.037	0.000	13.611	0.672	0.672	0.000	0.000	0.000	0.000
61	A	249	ARG	1	0.849	0.891	14.834	15.733	15.733	0.000	0.000	0.000	0.000
62	A	250	GLU	-1	-0.784	-0.844	17.393	-15.611	-15.611	0.000	0.000	0.000	0.000
63	A	251	VAL	0	0.055	0.017	14.330	0.655	0.655	0.000	0.000	0.000	0.000
64	A	252	TRP	0	-0.008	0.005	17.527	0.480	0.480	0.000	0.000	0.000	0.000
65	A	253	GLU	-1	-0.809	-0.926	19.553	-12.397	-12.397	0.000	0.000	0.000	0.000
66	A	254	TRP	0	0.068	0.049	20.340	0.391	0.391	0.000	0.000	0.000	0.000
67	A	255	CYS	0	-0.048	-0.028	19.071	0.414	0.414	0.000	0.000	0.000	0.000
68	A	256	PHE	0	0.000	-0.010	20.456	0.576	0.576	0.000	0.000	0.000	0.000
69	A	257	GLN	0	-0.022	0.005	24.678	0.728	0.728	0.000	0.000	0.000	0.000
70	A	258	GLY	0	0.010	0.011	26.969	0.449	0.449	0.000	0.000	0.000	0.000
71	A	259	THR	0	-0.023	0.002	27.395	-0.398	-0.398	0.000	0.000	0.000	0.000
72	A	260	ASP	-1	-0.843	-0.947	29.831	-8.415	-8.415	0.000	0.000	0.000	0.000
73	A	261	PRO	0	0.019	0.026	31.892	-0.172	-0.172	0.000	0.000	0.000	0.000
74	A	262	LYS	1	0.958	0.969	33.077	7.853	7.853	0.000	0.000	0.000	0.000
75	A	263	GLN	0	-0.022	-0.002	30.472	-0.066	-0.066	0.000	0.000	0.000	0.000
76	A	264	LYS	1	0.800	0.889	29.788	8.335	8.335	0.000	0.000	0.000	0.000
77	A	265	VAL	0	-0.010	-0.009	25.490	-0.268	-0.268	0.000	0.000	0.000	0.000
78	A	266	THR	0	0.008	-0.005	25.372	-0.449	-0.449	0.000	0.000	0.000	0.000
79	A	267	SER	0	0.097	0.035	24.935	-0.393	-0.393	0.000	0.000	0.000	0.000
80	A	268	LEU	0	-0.029	0.000	23.423	-0.251	-0.251	0.000	0.000	0.000	0.000
81	A	269	LEU	0	-0.046	-0.021	20.194	-0.468	-0.468	0.000	0.000	0.000	0.000
82	A	270	GLN	0	0.016	-0.032	20.429	-0.373	-0.373	0.000	0.000	0.000	0.000
83	A	271	CYS	0	-0.056	-0.013	21.839	-0.235	-0.235	0.000	0.000	0.000	0.000
84	A	272	PHE	0	0.026	-0.002	13.832	-0.426	-0.426	0.000	0.000	0.000	0.000
85	A	273	ILE	0	0.035	-0.005	16.010	-0.833	-0.833	0.000	0.000	0.000	0.000
86	A	274	ALA	0	-0.022	-0.010	17.090	-0.771	-0.771	0.000	0.000	0.000	0.000
87	A	275	ASP	-1	-0.739	-0.824	18.188	-15.765	-15.765	0.000	0.000	0.000	0.000
88	A	276	LYS	1	0.844	0.942	9.060	25.114	25.114	0.000	0.000	0.000	0.000
89	A	277	ILE	0	-0.036	-0.030	11.538	-1.791	-1.791	0.000	0.000	0.000	0.000
90	A	278	PRO	0	0.036	0.048	14.008	0.734	0.734	0.000	0.000	0.000	0.000
91	A	279	LEU	0	-0.022	-0.006	15.474	-0.921	-0.921	0.000	0.000	0.000	0.000
92	A	280	LEU	0	0.036	0.006	15.624	0.272	0.272	0.000	0.000	0.000	0.000
93	A	281	ARG	1	0.905	0.918	18.577	13.964	13.964	0.000	0.000	0.000	0.000
94	A	282	HIS	0	0.008	0.018	20.405	0.608	0.608	0.000	0.000	0.000	0.000
95	A	283	ASP	-1	-0.779	-0.869	20.850	-13.597	-13.597	0.000	0.000	0.000	0.000
96	A	284	LYS	1	1.042	0.998	23.022	11.439	11.439	0.000	0.000	0.000	0.000
97	A	285	ARG	1	0.735	0.852	21.690	13.663	13.663	0.000	0.000	0.000	0.000
98	A	286	TRP	0	-0.005	0.002	19.599	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	287	ALA	0	0.016	0.008	24.899	0.181	0.181	0.000	0.000	0.000	0.000
100	A	288	MET	0	-0.073	-0.017	25.212	0.098	0.098	0.000	0.000	0.000	0.000
101	A	289	LEU	0	-0.049	-0.005	23.717	0.123	0.123	0.000	0.000	0.000	0.000
102	A	290	SER	0	0.029	0.022	27.950	0.172	0.172	0.000	0.000	0.000	0.000
103	A	291	LEU	0	0.086	0.029	30.426	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	292	GLU	-1	-0.867	-0.931	32.840	-8.075	-8.075	0.000	0.000	0.000	0.000
105	A	293	ASN	0	-0.008	-0.014	34.957	0.262	0.262	0.000	0.000	0.000	0.000
106	A	294	PHE	0	-0.047	-0.026	26.960	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	295	ILE	0	0.021	-0.007	27.664	0.025	0.025	0.000	0.000	0.000	0.000
108	A	296	LEU	0	0.016	0.031	31.484	0.004	0.004	0.000	0.000	0.000	0.000
109	A	297	PRO	0	-0.003	-0.016	34.860	0.101	0.101	0.000	0.000	0.000	0.000
110	A	298	LEU	0	-0.071	-0.022	28.960	0.053	0.053	0.000	0.000	0.000	0.000
111	A	299	ALA	0	-0.012	-0.011	32.101	0.004	0.004	0.000	0.000	0.000	0.000
112	A	300	THR	0	-0.021	-0.011	33.184	0.158	0.158	0.000	0.000	0.000	0.000
113	A	301	ASP	-1	-0.830	-0.879	35.470	-8.019	-8.019	0.000	0.000	0.000	0.000
114	A	302	GLU	-1	-0.804	-0.917	34.838	-8.200	-8.200	0.000	0.000	0.000	0.000
115	A	303	VAL	0	-0.057	-0.007	35.540	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	304	PHE	0	0.033	0.001	27.575	-0.214	-0.214	0.000	0.000	0.000	0.000
117	A	305	PRO	0	-0.057	-0.006	30.972	0.173	0.173	0.000	0.000	0.000	0.000
118	A	306	LYS	1	1.022	0.987	31.182	8.463	8.463	0.000	0.000	0.000	0.000
119	A	307	LYS	1	0.927	0.975	30.732	7.840	7.840	0.000	0.000	0.000	0.000
120	A	308	ILE	0	0.062	0.041	26.170	0.142	0.142	0.000	0.000	0.000	0.000
121	A	309	ALA	0	-0.034	-0.012	30.091	0.103	0.103	0.000	0.000	0.000	0.000
122	A	310	GLY	0	0.110	0.039	29.301	-0.208	-0.208	0.000	0.000	0.000	0.000
123	A	311	SER	0	0.051	0.022	26.694	0.087	0.087	0.000	0.000	0.000	0.000
124	A	312	ARG	1	1.019	0.991	24.876	10.105	10.105	0.000	0.000	0.000	0.000
125	A	313	LEU	0	0.001	0.013	20.678	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	314	VAL	0	0.086	0.046	23.023	-0.349	-0.349	0.000	0.000	0.000	0.000
127	A	315	LYS	1	0.853	0.923	23.992	8.971	8.971	0.000	0.000	0.000	0.000
128	A	316	LEU	0	-0.023	-0.008	20.652	0.013	0.013	0.000	0.000	0.000	0.000
129	A	317	ASN	0	0.079	0.033	18.730	-0.166	-0.166	0.000	0.000	0.000	0.000
130	A	318	TYR	0	0.022	0.007	20.366	-0.379	-0.379	0.000	0.000	0.000	0.000
131	A	319	GLN	0	-0.041	-0.035	22.760	-0.233	-0.233	0.000	0.000	0.000	0.000
132	A	320	ASP	-1	-0.851	-0.926	16.997	-14.539	-14.539	0.000	0.000	0.000	0.000
133	A	321	LEU	0	0.038	0.028	16.769	-0.296	-0.296	0.000	0.000	0.000	0.000
134	A	322	LEU	0	-0.003	-0.016	19.382	-0.185	-0.185	0.000	0.000	0.000	0.000
135	A	323	ARG	1	0.805	0.899	20.310	12.552	12.552	0.000	0.000	0.000	0.000
136	A	324	LYS	1	0.866	0.937	14.264	16.537	16.537	0.000	0.000	0.000	0.000
137	A	325	LEU	0	-0.056	-0.017	18.236	-0.417	-0.417	0.000	0.000	0.000	0.000
138	A	326	LYS	1	0.851	0.920	18.132	15.568	15.568	0.000	0.000	0.000	0.000
139	A	327	PHE	0	0.056	0.030	21.307	0.463	0.463	0.000	0.000	0.000	0.000
140	A	328	THR	0	-0.014	-0.018	23.907	-0.128	-0.128	0.000	0.000	0.000	0.000
141	A	329	ASN	0	-0.088	-0.065	26.026	0.414	0.414	0.000	0.000	0.000	0.000
142	A	330	THR	0	0.074	0.012	27.630	-0.333	-0.333	0.000	0.000	0.000	0.000
143	A	331	CYS	0	-0.058	0.015	28.824	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	332	GLU	-1	-0.772	-0.898	28.498	-10.162	-10.162	0.000	0.000	0.000	0.000
145	A	333	TYR	0	-0.047	-0.050	19.552	-0.196	-0.196	0.000	0.000	0.000	0.000
146	A	334	ALA	0	0.004	0.005	25.982	-0.319	-0.319	0.000	0.000	0.000	0.000
147	A	335	LEU	0	0.022	0.012	28.288	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	336	TYR	0	0.012	0.003	19.967	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	337	ILE	0	-0.031	-0.017	21.846	-0.253	-0.253	0.000	0.000	0.000	0.000
150	A	338	TRP	0	0.045	0.008	25.203	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	339	ALA	0	0.000	-0.001	28.028	0.041	0.041	0.000	0.000	0.000	0.000
152	A	340	THR	0	-0.038	-0.004	21.559	-0.104	-0.104	0.000	0.000	0.000	0.000
153	A	341	TYR	0	-0.076	-0.062	18.685	-0.505	-0.505	0.000	0.000	0.000	0.000
154	A	342	LEU	0	-0.048	-0.001	24.159	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	343	LEU	0	0.016	0.018	27.529	0.397	0.397	0.000	0.000	0.000	0.000
156	A	344	TYR	0	-0.005	-0.006	26.904	-0.136	-0.136	0.000	0.000	0.000	0.000
157	A	345	THR	0	-0.026	-0.014	31.577	0.054	0.054	0.000	0.000	0.000	0.000
158	A	346	GLU	-1	-0.954	-0.974	34.648	-7.790	-7.790	0.000	0.000	0.000	0.000
159	A	347	ALA	0	0.002	0.018	35.944	-0.163	-0.163	0.000	0.000	0.000	0.000
160	A	348	VAL	0	-0.002	-0.014	35.191	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	349	TYR	0	0.028	0.010	38.078	0.126	0.126	0.000	0.000	0.000	0.000
162	A	350	GLY	0	0.015	0.011	40.614	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	351	ALA	0	-0.029	-0.016	38.055	0.000	0.000	0.000	0.000	0.000	0.000
164	A	352	VAL	0	0.021	0.019	39.798	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	353	PRO	0	0.048	0.020	42.149	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	354	ALA	0	-0.056	-0.023	40.353	0.046	0.046	0.000	0.000	0.000	0.000
167	A	355	LEU	0	0.017	0.001	35.869	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	356	ALA	0	0.055	0.042	39.932	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	357	ARG	1	0.923	0.966	43.221	7.027	7.027	0.000	0.000	0.000	0.000
170	A	358	LEU	0	-0.004	0.011	35.979	0.059	0.059	0.000	0.000	0.000	0.000
171	A	359	ILE	0	0.049	0.021	38.963	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	360	SER	0	-0.029	-0.020	41.278	0.098	0.098	0.000	0.000	0.000	0.000
173	A	361	ARG	1	0.853	0.917	43.830	6.704	6.704	0.000	0.000	0.000	0.000
174	A	362	GLY	0	0.055	0.045	40.055	0.028	0.028	0.000	0.000	0.000	0.000
175	A	363	GLN	0	-0.131	-0.073	38.862	0.092	0.092	0.000	0.000	0.000	0.000
176	A	364	LEU	0	0.007	0.014	33.693	-0.187	-0.187	0.000	0.000	0.000	0.000
177	A	365	LYS	1	0.869	0.926	29.362	9.842	9.842	0.000	0.000	0.000	0.000
178	A	366	ASP	-1	-0.827	-0.924	31.799	-9.309	-9.309	0.000	0.000	0.000	0.000
179	A	367	TRP	0	-0.011	0.004	33.958	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	368	ASP	-1	-0.859	-0.918	33.031	-8.707	-8.707	0.000	0.000	0.000	0.000
181	A	369	THR	0	-0.010	-0.009	29.399	-0.091	-0.091	0.000	0.000	0.000	0.000
182	A	370	ALA	0	0.005	-0.004	32.184	0.060	0.060	0.000	0.000	0.000	0.000
183	A	371	CYS	0	-0.033	-0.017	34.941	0.202	0.202	0.000	0.000	0.000	0.000
184	A	372	SER	0	0.042	0.032	33.174	0.079	0.079	0.000	0.000	0.000	0.000
185	A	373	LEU	0	-0.025	-0.006	31.024	0.032	0.032	0.000	0.000	0.000	0.000
186	A	374	LEU	0	0.002	0.001	34.893	0.132	0.132	0.000	0.000	0.000	0.000
187	A	375	GLU	-1	-0.900	-0.958	37.788	-7.822	-7.822	0.000	0.000	0.000	0.000
188	A	376	ASN	0	-0.053	-0.033	33.948	0.250	0.250	0.000	0.000	0.000	0.000
189	A	377	ASN	0	-0.045	-0.030	35.560	0.029	0.029	0.000	0.000	0.000	0.000
190	A	378	ILE	0	-0.038	0.008	38.957	0.184	0.184	0.000	0.000	0.000	0.000
191	A	379	VAL	0	0.022	-0.006	41.336	-0.116	-0.116	0.000	0.000	0.000	0.000
192	A	380	ALA	0	-0.016	-0.024	43.192	0.139	0.139	0.000	0.000	0.000	0.000
193	A	381	ALA	0	-0.010	-0.007	45.240	0.145	0.145	0.000	0.000	0.000	0.000
194	A	382	PRO	0	-0.025	0.007	47.374	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	383	SER	0	-0.024	-0.046	48.440	0.181	0.181	0.000	0.000	0.000	0.000
196	A	384	GLY	0	0.059	0.004	50.835	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	385	SER	0	0.013	0.002	49.821	0.052	0.052	0.000	0.000	0.000	0.000
198	A	386	ASP	-1	-0.812	-0.866	46.317	-6.771	-6.771	0.000	0.000	0.000	0.000
199	A	387	ILE	0	0.003	0.003	48.511	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	388	GLU	-1	-0.912	-0.956	51.005	-5.721	-5.721	0.000	0.000	0.000	0.000
201	A	389	GLU	-1	-0.921	-0.958	45.099	-6.950	-6.950	0.000	0.000	0.000	0.000
202	A	390	TYR	0	0.036	0.005	44.206	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	391	ALA	0	0.050	0.036	48.299	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	392	GLN	0	0.017	0.000	48.918	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	393	ALA	0	-0.044	-0.034	45.698	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	394	PHE	0	0.020	-0.005	47.686	-0.047	-0.047	0.000	0.000	0.000	0.000
207	A	395	GLN	0	-0.027	-0.011	49.547	0.012	0.012	0.000	0.000	0.000	0.000
208	A	396	THR	0	-0.095	-0.050	46.880	0.030	0.030	0.000	0.000	0.000	0.000
209	A	397	LEU	0	-0.035	-0.023	44.050	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	398	ALA	0	-0.004	0.011	48.078	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	399	GLY	0	-0.017	-0.004	51.322	0.095	0.095	0.000	0.000	0.000	0.000
212	A	400	LEU	0	-0.037	-0.006	45.226	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	401	SER	0	-0.043	-0.020	47.324	0.046	0.046	0.000	0.000	0.000	0.000
214	A	402	ARG	1	0.936	0.919	48.524	5.626	5.626	0.000	0.000	0.000	0.000
215	A	403	GLU	-1	-0.869	-0.920	44.620	-6.808	-6.808	0.000	0.000	0.000	0.000
216	A	404	LYS	1	0.799	0.890	42.487	7.089	7.089	0.000	0.000	0.000	0.000
217	A	405	LEU	0	-0.002	0.006	44.158	-0.122	-0.122	0.000	0.000	0.000	0.000
218	A	406	THR	0	-0.044	-0.023	44.706	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	407	ASN	0	0.033	0.018	37.876	-0.120	-0.120	0.000	0.000	0.000	0.000
220	A	408	GLU	-1	-0.797	-0.909	38.884	-7.923	-7.923	0.000	0.000	0.000	0.000
221	A	409	GLY	0	0.061	0.025	38.363	0.052	0.052	0.000	0.000	0.000	0.000
222	A	410	VAL	0	0.054	0.005	39.152	0.097	0.097	0.000	0.000	0.000	0.000
223	A	411	LEU	0	-0.036	-0.015	42.209	0.141	0.141	0.000	0.000	0.000	0.000
224	A	412	LYS	1	0.900	0.952	37.402	8.303	8.303	0.000	0.000	0.000	0.000
225	A	413	CYS	0	-0.037	-0.001	40.573	0.000	0.000	0.000	0.000	0.000	0.000
226	A	414	LEU	0	-0.010	-0.003	42.893	0.126	0.126	0.000	0.000	0.000	0.000
227	A	415	ILE	0	-0.014	0.013	45.170	0.139	0.139	0.000	0.000	0.000	0.000
228	A	416	LYS	1	0.845	0.916	40.149	7.767	7.767	0.000	0.000	0.000	0.000
229	A	417	LEU	0	-0.031	-0.019	45.281	0.071	0.071	0.000	0.000	0.000	0.000
230	A	418	THR	0	-0.019	-0.027	47.374	0.121	0.121	0.000	0.000	0.000	0.000
231	A	419	ASN	0	-0.022	0.005	46.365	0.198	0.198	0.000	0.000	0.000	0.000
232	A	420	HIS	0	-0.038	0.001	46.577	0.183	0.183	0.000	0.000	0.000	0.000
233	A	421	THR	0	0.079	0.023	51.540	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	422	THR	0	0.033	0.023	54.947	0.034	0.034	0.000	0.000	0.000	0.000
235	A	423	VAL	0	-0.023	-0.001	50.323	0.050	0.050	0.000	0.000	0.000	0.000
236	A	424	LEU	0	-0.032	-0.011	53.735	0.023	0.023	0.000	0.000	0.000	0.000
237	A	425	GLU	-1	-0.908	-0.961	56.133	-5.300	-5.300	0.000	0.000	0.000	0.000
238	A	426	LEU	0	-0.014	-0.010	55.216	0.069	0.069	0.000	0.000	0.000	0.000
239	A	427	SER	0	-0.023	-0.021	54.955	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	428	ALA	0	0.017	0.021	57.209	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	429	ASP	-1	-0.908	-0.958	60.118	-5.049	-5.049	0.000	0.000	0.000	0.000
242	A	430	LEU	0	-0.054	-0.035	55.240	0.002	0.002	0.000	0.000	0.000	0.000
243	A	431	LEU	0	-0.006	0.007	55.769	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	432	PRO	0	0.008	0.000	57.900	-0.045	-0.045	0.000	0.000	0.000	0.000
245	A	433	SER	0	0.006	0.006	57.222	0.003	0.003	0.000	0.000	0.000	0.000
246	A	434	LEU	0	0.022	0.021	51.186	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	435	VAL	0	0.017	-0.004	54.753	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	436	ARG	1	0.888	0.942	57.023	5.142	5.142	0.000	0.000	0.000	0.000
249	A	437	SER	0	-0.049	-0.037	53.160	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	438	LEU	0	0.011	0.019	50.299	-0.060	-0.060	0.000	0.000	0.000	0.000
251	A	439	ALA	0	0.044	0.020	53.656	-0.045	-0.045	0.000	0.000	0.000	0.000
252	A	440	MET	0	-0.019	-0.003	56.080	0.027	0.027	0.000	0.000	0.000	0.000
253	A	441	SER	0	-0.036	-0.030	50.322	-0.029	-0.029	0.000	0.000	0.000	0.000
254	A	442	VAL	0	0.017	0.000	52.807	-0.045	-0.045	0.000	0.000	0.000	0.000
255	A	443	GLN	0	-0.036	-0.019	54.033	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	444	LEU	0	-0.029	-0.006	51.542	0.026	0.026	0.000	0.000	0.000	0.000
257	A	445	HIS	0	0.003	0.010	49.012	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	446	GLN	0	0.078	0.027	52.803	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	447	ASN	0	-0.053	-0.043	54.851	0.069	0.069	0.000	0.000	0.000	0.000
260	A	448	ASN	0	-0.045	-0.020	50.108	0.010	0.010	0.000	0.000	0.000	0.000
261	A	449	ILE	0	0.023	0.033	51.703	-0.086	-0.086	0.000	0.000	0.000	0.000
262	A	450	VAL	0	0.024	0.016	53.464	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	451	SER	0	0.011	0.001	51.925	-0.092	-0.092	0.000	0.000	0.000	0.000
264	A	452	SER	0	-0.026	-0.021	46.951	0.029	0.029	0.000	0.000	0.000	0.000
265	A	453	ILE	0	0.021	0.012	45.926	-0.060	-0.060	0.000	0.000	0.000	0.000
266	A	454	SER	0	-0.033	-0.009	43.448	-0.183	-0.183	0.000	0.000	0.000	0.000
267	A	455	GLU	-1	-0.868	-0.936	37.538	-8.269	-8.269	0.000	0.000	0.000	0.000
268	A	456	ILE	0	0.047	0.026	39.194	0.061	0.061	0.000	0.000	0.000	0.000
269	A	457	LYS	1	0.867	0.912	41.847	6.497	6.497	0.000	0.000	0.000	0.000
270	A	458	THR	0	0.000	-0.003	44.363	0.210	0.210	0.000	0.000	0.000	0.000
271	A	459	ASN	0	0.003	0.009	39.382	0.236	0.236	0.000	0.000	0.000	0.000
272	A	460	LEU	0	-0.031	0.003	43.624	0.051	0.051	0.000	0.000	0.000	0.000
273	A	461	LEU	0	-0.007	-0.005	45.391	0.106	0.106	0.000	0.000	0.000	0.000
274	A	462	ILE	0	0.003	0.006	45.099	0.116	0.116	0.000	0.000	0.000	0.000
275	A	463	LEU	0	0.004	0.007	41.767	0.069	0.069	0.000	0.000	0.000	0.000
276	A	464	GLN	0	0.025	0.022	46.419	0.177	0.177	0.000	0.000	0.000	0.000
277	A	465	LEU	0	-0.016	-0.001	49.480	0.131	0.131	0.000	0.000	0.000	0.000
278	A	466	GLY	0	0.046	0.028	49.055	0.105	0.105	0.000	0.000	0.000	0.000
279	A	467	LEU	0	-0.008	-0.010	48.460	0.056	0.056	0.000	0.000	0.000	0.000
280	A	468	LEU	0	-0.015	-0.024	50.549	0.114	0.114	0.000	0.000	0.000	0.000
281	A	469	LEU	0	0.003	0.022	52.718	0.109	0.109	0.000	0.000	0.000	0.000
282	A	470	ASN	0	-0.021	-0.003	49.597	0.145	0.145	0.000	0.000	0.000	0.000
283	A	471	ILE	0	-0.023	-0.006	53.247	0.070	0.070	0.000	0.000	0.000	0.000
284	A	472	VAL	0	-0.014	-0.022	56.130	0.089	0.089	0.000	0.000	0.000	0.000
285	A	473	SER	0	-0.072	-0.048	56.357	0.080	0.080	0.000	0.000	0.000	0.000
286	A	474	GLU	-1	-0.810	-0.873	56.146	-5.476	-5.476	0.000	0.000	0.000	0.000
287	A	475	ALA	0	-0.005	0.003	59.340	0.056	0.056	0.000	0.000	0.000	0.000
288	A	476	THR	0	0.003	0.013	61.133	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	477	THR	0	-0.018	-0.030	61.703	0.052	0.052	0.000	0.000	0.000	0.000
290	A	478	ALA	0	-0.006	-0.013	64.221	0.003	0.003	0.000	0.000	0.000	0.000
291	A	479	ALA	0	0.028	0.014	64.675	0.023	0.023	0.000	0.000	0.000	0.000
292	A	480	SER	0	0.052	0.034	61.127	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	481	THR	0	-0.061	-0.017	62.953	-0.062	-0.062	0.000	0.000	0.000	0.000
294	A	482	GLU	-1	-0.917	-0.947	64.506	-4.553	-4.553	0.000	0.000	0.000	0.000
295	A	483	GLU	-1	-0.792	-0.887	60.988	-5.101	-5.101	0.000	0.000	0.000	0.000
296	A	484	LEU	0	-0.025	-0.017	58.876	-0.045	-0.045	0.000	0.000	0.000	0.000
297	A	485	THR	0	0.018	0.011	62.332	0.014	0.014	0.000	0.000	0.000	0.000
298	A	486	ASN	0	-0.071	-0.041	62.010	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	487	PHE	0	0.059	0.022	56.805	-0.036	-0.036	0.000	0.000	0.000	0.000
300	A	488	GLY	0	0.070	0.038	62.207	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	489	ALA	0	-0.054	-0.019	64.637	0.037	0.037	0.000	0.000	0.000	0.000
302	A	490	VAL	0	0.026	0.025	58.868	0.014	0.014	0.000	0.000	0.000	0.000
303	A	491	PHE	0	0.017	0.015	62.306	-0.018	-0.018	0.000	0.000	0.000	0.000
304	A	492	ARG	1	0.980	0.972	63.605	4.663	4.663	0.000	0.000	0.000	0.000
305	A	493	SER	0	-0.082	-0.046	63.041	0.047	0.047	0.000	0.000	0.000	0.000
306	A	494	VAL	0	0.011	-0.004	59.909	0.000	0.000	0.000	0.000	0.000	0.000
307	A	495	PHE	0	0.017	0.036	62.824	0.013	0.013	0.000	0.000	0.000	0.000
308	A	496	VAL	0	-0.048	-0.022	66.011	0.047	0.047	0.000	0.000	0.000	0.000
309	A	497	LYS	1	0.839	0.919	63.264	4.833	4.833	0.000	0.000	0.000	0.000
310	A	498	LYS	1	0.886	0.956	62.389	4.708	4.708	0.000	0.000	0.000	0.000
311	A	499	PRO	0	-0.016	0.000	57.596	0.013	0.013	0.000	0.000	0.000	0.000
312	A	500	THR	0	-0.058	-0.043	57.160	0.077	0.077	0.000	0.000	0.000	0.000
313	A	501	GLU	-1	-0.879	-0.921	53.852	-5.808	-5.808	0.000	0.000	0.000	0.000
314	A	502	MET	0	-0.036	-0.015	55.420	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	503	SER	0	-0.016	0.002	50.583	-0.094	-0.094	0.000	0.000	0.000	0.000
316	A	504	PHE	0	0.121	0.041	47.952	0.046	0.046	0.000	0.000	0.000	0.000
317	A	505	VAL	0	-0.039	-0.013	48.623	0.039	0.039	0.000	0.000	0.000	0.000
318	A	506	LEU	0	0.009	0.001	51.150	0.090	0.090	0.000	0.000	0.000	0.000
319	A	507	GLN	0	0.016	0.013	52.950	0.004	0.004	0.000	0.000	0.000	0.000
320	A	508	LEU	0	0.001	0.001	49.824	0.081	0.081	0.000	0.000	0.000	0.000
321	A	509	PHE	0	-0.031	-0.020	53.847	0.086	0.086	0.000	0.000	0.000	0.000
322	A	510	LEU	0	-0.006	-0.003	56.129	0.101	0.101	0.000	0.000	0.000	0.000
323	A	511	LEU	0	0.043	0.033	54.956	0.083	0.083	0.000	0.000	0.000	0.000
324	A	512	VAL	0	-0.032	-0.026	54.990	0.071	0.071	0.000	0.000	0.000	0.000
325	A	513	TYR	0	-0.016	-0.015	58.174	0.092	0.092	0.000	0.000	0.000	0.000
326	A	514	ALA	0	0.040	0.027	61.327	0.097	0.097	0.000	0.000	0.000	0.000
327	A	515	TYR	0	0.004	-0.005	58.572	0.066	0.066	0.000	0.000	0.000	0.000
328	A	516	SER	0	-0.089	-0.036	61.678	0.055	0.055	0.000	0.000	0.000	0.000
329	A	517	ALA	0	-0.011	-0.011	63.476	0.074	0.074	0.000	0.000	0.000	0.000
330	A	518	GLY	0	0.029	0.016	66.022	0.082	0.082	0.000	0.000	0.000	0.000
331	A	519	ALA	0	-0.038	-0.021	65.046	0.065	0.065	0.000	0.000	0.000	0.000
332	A	520	ALA	0	-0.011	-0.005	67.098	0.044	0.044	0.000	0.000	0.000	0.000
333	A	521	GLY	0	-0.035	-0.005	69.161	0.067	0.067	0.000	0.000	0.000	0.000
334	A	522	VAL	0	-0.051	-0.022	69.126	0.071	0.071	0.000	0.000	0.000	0.000
335	A	523	GLN	0	0.004	0.000	71.448	-0.052	-0.052	0.000	0.000	0.000	0.000
336	A	524	LEU	0	-0.027	-0.006	67.502	0.016	0.016	0.000	0.000	0.000	0.000
337	A	525	PRO	0	-0.008	0.002	72.196	0.050	0.050	0.000	0.000	0.000	0.000
338	A	526	PRO	0	0.071	0.005	73.006	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	527	ALA	0	0.029	0.025	72.461	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	528	GLU	-1	-0.901	-0.964	69.241	-4.631	-4.631	0.000	0.000	0.000	0.000
341	A	529	ALA	0	-0.007	-0.004	68.204	-0.087	-0.087	0.000	0.000	0.000	0.000
342	A	530	ASP	-1	-0.858	-0.932	68.552	-4.514	-4.514	0.000	0.000	0.000	0.000
343	A	531	PHE	0	-0.035	-0.013	62.175	-0.049	-0.049	0.000	0.000	0.000	0.000
344	A	532	LEU	0	-0.011	-0.002	62.598	-0.078	-0.078	0.000	0.000	0.000	0.000
345	A	533	LYS	1	0.933	0.980	63.490	4.530	4.530	0.000	0.000	0.000	0.000
346	A	534	SER	0	-0.014	-0.026	64.010	-0.074	-0.074	0.000	0.000	0.000	0.000
347	A	535	GLU	-1	-0.870	-0.958	59.807	-5.378	-5.378	0.000	0.000	0.000	0.000
348	A	536	LEU	0	-0.043	-0.019	59.046	-0.116	-0.116	0.000	0.000	0.000	0.000
349	A	537	GLU	-1	-0.921	-0.971	59.426	-4.944	-4.944	0.000	0.000	0.000	0.000
350	A	538	ALA	0	0.033	0.020	58.558	-0.060	-0.060	0.000	0.000	0.000	0.000
351	A	539	PHE	0	-0.012	-0.003	51.964	-0.120	-0.120	0.000	0.000	0.000	0.000
352	A	540	ALA	0	-0.048	-0.032	54.942	-0.104	-0.104	0.000	0.000	0.000	0.000
353	A	541	THR	0	-0.099	-0.054	55.733	-0.029	-0.029	0.000	0.000	0.000	0.000
354	A	542	ASP	-1	-0.876	-0.917	51.391	-6.064	-6.064	0.000	0.000	0.000	0.000
355	A	543	VAL	0	0.003	0.002	47.332	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	544	SER	0	0.008	-0.023	48.713	-0.059	-0.059	0.000	0.000	0.000	0.000
357	A	545	SER	0	0.006	-0.001	48.907	-0.127	-0.127	0.000	0.000	0.000	0.000
358	A	546	TYR	0	-0.051	-0.027	46.586	0.038	0.038	0.000	0.000	0.000	0.000
359	A	547	ASN	0	-0.060	-0.029	43.033	-0.265	-0.265	0.000	0.000	0.000	0.000
360	A	548	HIS	0	0.052	0.036	45.060	0.015	0.015	0.000	0.000	0.000	0.000
361	A	549	ASN	0	-0.014	-0.012	48.404	0.148	0.148	0.000	0.000	0.000	0.000
362	A	550	ILE	0	0.012	-0.003	49.610	0.116	0.116	0.000	0.000	0.000	0.000
363	A	551	HIS	0	0.080	0.053	52.995	0.123	0.123	0.000	0.000	0.000	0.000
364	A	552	THR	0	0.008	0.006	55.064	0.124	0.124	0.000	0.000	0.000	0.000
365	A	553	ARG	1	0.804	0.888	52.194	5.960	5.960	0.000	0.000	0.000	0.000
366	A	554	ILE	0	0.058	0.032	55.364	0.088	0.088	0.000	0.000	0.000	0.000
367	A	555	THR	0	-0.050	-0.034	58.979	0.111	0.111	0.000	0.000	0.000	0.000
368	A	556	ARG	1	0.895	0.923	58.583	5.362	5.362	0.000	0.000	0.000	0.000
369	A	557	VAL	0	-0.007	0.003	60.853	0.077	0.077	0.000	0.000	0.000	0.000
370	A	558	LEU	0	-0.003	0.007	62.086	0.089	0.089	0.000	0.000	0.000	0.000
371	A	559	GLU	-1	-0.955	-0.965	65.008	-4.773	-4.773	0.000	0.000	0.000	0.000
372	A	560	THR	0	-0.120	-0.067	66.515	0.079	0.079	0.000	0.000	0.000	0.000
373	A	561	LEU	0	-0.047	-0.017	65.637	0.096	0.096	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:189:ARG)