FMO DATABASE

FMODB ID: M3GZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5795748.062294
FMO2-HF: Nuclear repulsion	5646999.326872
FMO2-HF: Total energy	-148748.735422
FMO2-MP2: Total energy	-149181.219241

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.
-84.067	-85.831	30.794	-13.538	-15.494	-0.079

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 : 0.905 / q_NPA : 0.915

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	0.010	-0.009	2.767	-1.324	1.309	0.180	-0.994	-1.819	-0.004
4	A	192	ASN	0	-0.061	-0.042	2.401	-21.964	-18.809	4.717	-3.154	-4.719	-0.035
5	A	193	GLU	-1	-0.925	-0.956	4.042	-27.212	-26.968	0.002	-0.036	-0.211	0.000
6	A	194	LEU	0	-0.038	0.006	6.592	3.133	3.133	0.000	0.000	0.000	0.000
7	A	195	ARG	1	0.941	0.969	8.633	20.721	20.721	0.000	0.000	0.000	0.000
8	A	196	THR	0	-0.036	-0.016	11.686	1.236	1.236	0.000	0.000	0.000	0.000
9	A	197	MET	0	0.051	0.018	13.368	-0.972	-0.972	0.000	0.000	0.000	0.000
10	A	198	GLY	0	0.014	0.008	15.420	-0.113	-0.113	0.000	0.000	0.000	0.000
11	A	199	GLU	-1	-0.815	-0.908	11.428	-21.145	-21.145	0.000	0.000	0.000	0.000
12	A	200	THR	0	-0.033	-0.028	10.838	-1.340	-1.340	0.000	0.000	0.000	0.000
13	A	201	LEU	0	0.010	-0.006	11.974	-0.279	-0.279	0.000	0.000	0.000	0.000
14	A	202	LYS	1	0.954	0.985	13.231	15.089	15.089	0.000	0.000	0.000	0.000
15	A	203	TYR	0	-0.045	-0.016	4.921	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	204	SER	0	-0.004	-0.003	10.682	-0.362	-0.362	0.000	0.000	0.000	0.000
17	A	205	GLU	-1	-0.920	-0.949	12.543	-13.757	-13.757	0.000	0.000	0.000	0.000
18	A	206	ASP	-1	-0.760	-0.881	14.073	-14.474	-14.474	0.000	0.000	0.000	0.000
19	A	207	LEU	0	-0.008	0.002	12.172	0.417	0.417	0.000	0.000	0.000	0.000
20	A	208	ASP	-1	-0.776	-0.882	15.174	-15.910	-15.910	0.000	0.000	0.000	0.000
21	A	209	PHE	0	-0.036	-0.007	17.966	0.911	0.911	0.000	0.000	0.000	0.000
22	A	210	ILE	0	-0.068	-0.016	16.128	0.748	0.748	0.000	0.000	0.000	0.000
23	A	211	LEU	0	-0.026	-0.013	16.732	0.400	0.400	0.000	0.000	0.000	0.000
24	A	212	SER	0	-0.052	-0.033	20.575	0.610	0.610	0.000	0.000	0.000	0.000
25	A	213	ASP	-1	-0.850	-0.953	23.573	-10.643	-10.643	0.000	0.000	0.000	0.000
26	A	214	ASN	0	-0.088	-0.045	25.053	0.684	0.684	0.000	0.000	0.000	0.000
27	A	215	SER	0	-0.067	-0.030	22.444	0.258	0.258	0.000	0.000	0.000	0.000
28	A	216	MET	0	-0.036	-0.022	24.754	-0.189	-0.189	0.000	0.000	0.000	0.000
29	A	217	THR	0	0.005	0.017	27.272	0.253	0.253	0.000	0.000	0.000	0.000
30	A	218	THR	0	0.036	0.017	29.713	0.312	0.312	0.000	0.000	0.000	0.000
31	A	219	PRO	0	0.052	0.015	29.319	-0.366	-0.366	0.000	0.000	0.000	0.000
32	A	220	GLU	-1	-0.955	-0.984	28.658	-9.409	-9.409	0.000	0.000	0.000	0.000
33	A	221	HIS	0	-0.016	-0.003	26.702	-0.307	-0.307	0.000	0.000	0.000	0.000
34	A	222	ARG	1	0.932	0.985	24.274	10.998	10.998	0.000	0.000	0.000	0.000
35	A	223	ARG	1	0.879	0.952	23.765	9.757	9.757	0.000	0.000	0.000	0.000
36	A	224	ASN	0	-0.007	-0.026	23.194	-0.420	-0.420	0.000	0.000	0.000	0.000
37	A	225	ASN	0	0.023	0.025	20.449	-0.625	-0.625	0.000	0.000	0.000	0.000
38	A	226	MET	0	0.020	0.036	19.057	-0.565	-0.565	0.000	0.000	0.000	0.000
39	A	227	LEU	0	-0.065	-0.045	18.695	-0.551	-0.551	0.000	0.000	0.000	0.000
40	A	228	ARG	1	0.778	0.883	15.721	13.830	13.830	0.000	0.000	0.000	0.000
41	A	229	LEU	0	0.085	0.057	13.176	-0.687	-0.687	0.000	0.000	0.000	0.000
42	A	230	CYS	0	-0.036	-0.016	13.774	-1.001	-1.001	0.000	0.000	0.000	0.000
43	A	231	LEU	0	-0.048	-0.025	14.405	-0.645	-0.645	0.000	0.000	0.000	0.000
44	A	232	ASP	-1	-0.857	-0.929	10.586	-18.514	-18.514	0.000	0.000	0.000	0.000
45	A	233	MET	0	-0.058	-0.042	9.812	-1.137	-1.137	0.000	0.000	0.000	0.000
46	A	234	MET	0	-0.112	-0.043	9.937	-1.662	-1.662	0.000	0.000	0.000	0.000
47	A	235	ASN	0	-0.047	-0.025	10.322	-0.264	-0.264	0.000	0.000	0.000	0.000
48	A	236	ASN	0	-0.044	0.008	5.250	1.067	1.067	0.000	0.000	0.000	0.000
49	A	237	GLU	-1	-0.849	-0.939	4.609	-34.709	-34.595	-0.001	-0.021	-0.092	0.000
50	A	238	ASP	-1	-0.820	-0.924	1.835	-39.504	-46.168	21.864	-10.490	-4.710	-0.013
51	A	239	LEU	0	0.009	0.026	2.701	2.645	-0.254	0.123	3.157	-0.381	-0.004
52	A	240	CYS	0	-0.002	0.012	6.372	2.610	2.610	0.000	0.000	0.000	0.000
53	A	241	GLN	0	0.006	-0.009	2.237	-7.521	-5.868	3.909	-2.000	-3.562	-0.023
54	A	242	TYR	0	-0.001	0.017	5.815	2.871	2.871	0.000	0.000	0.000	0.000
55	A	243	ILE	0	0.025	0.003	7.351	2.525	2.525	0.000	0.000	0.000	0.000
56	A	244	VAL	0	-0.003	-0.003	8.868	1.965	1.965	0.000	0.000	0.000	0.000
57	A	245	LYS	1	0.879	0.944	6.697	32.352	32.352	0.000	0.000	0.000	0.000
58	A	246	TYR	0	-0.059	-0.034	8.012	1.993	1.993	0.000	0.000	0.000	0.000
59	A	247	ARG	1	0.786	0.874	12.321	19.414	19.414	0.000	0.000	0.000	0.000
60	A	248	HIS	0	-0.045	-0.003	13.694	0.699	0.699	0.000	0.000	0.000	0.000
61	A	249	ARG	1	0.892	0.920	15.027	15.745	15.745	0.000	0.000	0.000	0.000
62	A	250	GLU	-1	-0.802	-0.875	17.811	-15.156	-15.156	0.000	0.000	0.000	0.000
63	A	251	VAL	0	0.041	0.010	14.301	0.612	0.612	0.000	0.000	0.000	0.000
64	A	252	TRP	0	-0.029	-0.011	17.604	0.428	0.428	0.000	0.000	0.000	0.000
65	A	253	GLU	-1	-0.899	-0.977	19.731	-12.005	-12.005	0.000	0.000	0.000	0.000
66	A	254	TRP	0	0.087	0.053	19.479	0.377	0.377	0.000	0.000	0.000	0.000
67	A	255	CYS	0	-0.039	-0.028	18.469	0.440	0.440	0.000	0.000	0.000	0.000
68	A	256	PHE	0	-0.006	-0.015	20.628	0.575	0.575	0.000	0.000	0.000	0.000
69	A	257	GLN	0	-0.001	0.012	24.752	0.669	0.669	0.000	0.000	0.000	0.000
70	A	258	GLY	0	0.005	0.011	26.928	0.448	0.448	0.000	0.000	0.000	0.000
71	A	259	THR	0	-0.041	-0.010	27.151	-0.256	-0.256	0.000	0.000	0.000	0.000
72	A	260	ASP	-1	-0.827	-0.936	29.586	-8.334	-8.334	0.000	0.000	0.000	0.000
73	A	261	PRO	0	0.027	0.033	31.679	-0.168	-0.168	0.000	0.000	0.000	0.000
74	A	262	LYS	1	0.956	0.969	32.905	7.725	7.725	0.000	0.000	0.000	0.000
75	A	263	GLN	0	-0.002	0.012	30.257	0.125	0.125	0.000	0.000	0.000	0.000
76	A	264	LYS	1	0.795	0.884	29.664	8.331	8.331	0.000	0.000	0.000	0.000
77	A	265	VAL	0	-0.005	-0.005	25.483	-0.261	-0.261	0.000	0.000	0.000	0.000
78	A	266	THR	0	0.005	-0.008	25.270	-0.457	-0.457	0.000	0.000	0.000	0.000
79	A	267	SER	0	0.080	0.032	24.775	-0.403	-0.403	0.000	0.000	0.000	0.000
80	A	268	LEU	0	-0.033	-0.007	23.515	-0.245	-0.245	0.000	0.000	0.000	0.000
81	A	269	LEU	0	-0.045	-0.026	20.476	-0.473	-0.473	0.000	0.000	0.000	0.000
82	A	270	GLN	0	0.012	-0.033	20.303	-0.406	-0.406	0.000	0.000	0.000	0.000
83	A	271	CYS	0	-0.053	-0.008	21.637	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	272	PHE	0	0.029	0.002	13.990	-0.452	-0.452	0.000	0.000	0.000	0.000
85	A	273	ILE	0	0.013	-0.008	16.149	-0.841	-0.841	0.000	0.000	0.000	0.000
86	A	274	ALA	0	-0.017	-0.013	17.020	-0.772	-0.772	0.000	0.000	0.000	0.000
87	A	275	ASP	-1	-0.772	-0.857	18.289	-15.791	-15.791	0.000	0.000	0.000	0.000
88	A	276	LYS	1	0.879	0.959	10.552	22.705	22.705	0.000	0.000	0.000	0.000
89	A	277	ILE	0	-0.029	-0.023	11.497	-1.753	-1.753	0.000	0.000	0.000	0.000
90	A	278	PRO	0	0.039	0.056	14.018	0.753	0.753	0.000	0.000	0.000	0.000
91	A	279	LEU	0	-0.014	-0.006	15.884	-0.946	-0.946	0.000	0.000	0.000	0.000
92	A	280	LEU	0	0.017	-0.003	16.275	0.251	0.251	0.000	0.000	0.000	0.000
93	A	281	ARG	1	0.914	0.920	18.877	14.103	14.103	0.000	0.000	0.000	0.000
94	A	282	HIS	0	0.012	0.023	20.505	0.721	0.721	0.000	0.000	0.000	0.000
95	A	283	ASP	-1	-0.821	-0.894	20.675	-13.671	-13.671	0.000	0.000	0.000	0.000
96	A	284	LYS	1	1.045	0.996	23.190	11.554	11.554	0.000	0.000	0.000	0.000
97	A	285	ARG	1	0.805	0.893	22.002	13.505	13.505	0.000	0.000	0.000	0.000
98	A	286	TRP	0	0.023	0.020	20.124	0.004	0.004	0.000	0.000	0.000	0.000
99	A	287	ALA	0	-0.001	0.000	25.218	0.189	0.189	0.000	0.000	0.000	0.000
100	A	288	MET	0	-0.057	-0.014	25.470	0.115	0.115	0.000	0.000	0.000	0.000
101	A	289	LEU	0	-0.055	-0.013	23.712	0.125	0.125	0.000	0.000	0.000	0.000
102	A	290	SER	0	0.016	0.029	27.937	0.121	0.121	0.000	0.000	0.000	0.000
103	A	291	LEU	0	0.094	0.025	30.888	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	292	GLU	-1	-0.875	-0.934	32.953	-8.027	-8.027	0.000	0.000	0.000	0.000
105	A	293	ASN	0	0.018	-0.004	34.703	0.246	0.246	0.000	0.000	0.000	0.000
106	A	294	PHE	0	-0.061	-0.036	26.790	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	295	ILE	0	0.018	-0.003	27.474	0.026	0.026	0.000	0.000	0.000	0.000
108	A	296	LEU	0	0.000	0.021	31.471	0.003	0.003	0.000	0.000	0.000	0.000
109	A	297	PRO	0	0.000	-0.022	34.736	0.109	0.109	0.000	0.000	0.000	0.000
110	A	298	LEU	0	-0.059	-0.025	28.779	0.051	0.051	0.000	0.000	0.000	0.000
111	A	299	ALA	0	-0.017	-0.010	32.193	0.004	0.004	0.000	0.000	0.000	0.000
112	A	300	THR	0	-0.043	-0.018	33.289	0.161	0.161	0.000	0.000	0.000	0.000
113	A	301	ASP	-1	-0.835	-0.897	35.503	-7.943	-7.943	0.000	0.000	0.000	0.000
114	A	302	GLU	-1	-0.842	-0.933	34.933	-8.225	-8.225	0.000	0.000	0.000	0.000
115	A	303	VAL	0	-0.049	-0.003	35.740	-0.085	-0.085	0.000	0.000	0.000	0.000
116	A	304	PHE	0	0.031	0.010	27.569	-0.212	-0.212	0.000	0.000	0.000	0.000
117	A	305	PRO	0	-0.047	-0.007	31.118	0.165	0.165	0.000	0.000	0.000	0.000
118	A	306	LYS	1	1.016	0.992	31.402	8.505	8.505	0.000	0.000	0.000	0.000
119	A	307	LYS	1	0.920	0.967	30.774	7.805	7.805	0.000	0.000	0.000	0.000
120	A	308	ILE	0	0.056	0.034	26.319	0.131	0.131	0.000	0.000	0.000	0.000
121	A	309	ALA	0	-0.021	-0.013	30.129	0.102	0.102	0.000	0.000	0.000	0.000
122	A	310	GLY	0	0.097	0.030	29.329	-0.207	-0.207	0.000	0.000	0.000	0.000
123	A	311	SER	0	0.051	0.019	27.506	0.103	0.103	0.000	0.000	0.000	0.000
124	A	312	ARG	1	0.993	0.984	25.925	9.780	9.780	0.000	0.000	0.000	0.000
125	A	313	LEU	0	0.009	0.013	20.606	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	314	VAL	0	0.084	0.044	23.070	-0.338	-0.338	0.000	0.000	0.000	0.000
127	A	315	LYS	1	0.883	0.946	24.029	8.891	8.891	0.000	0.000	0.000	0.000
128	A	316	LEU	0	-0.010	-0.005	21.346	0.046	0.046	0.000	0.000	0.000	0.000
129	A	317	ASN	0	0.090	0.051	19.370	-0.370	-0.370	0.000	0.000	0.000	0.000
130	A	318	TYR	0	0.001	-0.003	20.412	-0.380	-0.380	0.000	0.000	0.000	0.000
131	A	319	GLN	0	-0.051	-0.041	22.815	-0.214	-0.214	0.000	0.000	0.000	0.000
132	A	320	ASP	-1	-0.951	-0.988	17.984	-13.973	-13.973	0.000	0.000	0.000	0.000
133	A	321	LEU	0	0.047	0.039	16.985	-0.305	-0.305	0.000	0.000	0.000	0.000
134	A	322	LEU	0	0.000	-0.014	19.478	-0.216	-0.216	0.000	0.000	0.000	0.000
135	A	323	ARG	1	0.871	0.943	20.557	12.214	12.214	0.000	0.000	0.000	0.000
136	A	324	LYS	1	0.932	0.969	13.471	17.186	17.186	0.000	0.000	0.000	0.000
137	A	325	LEU	0	-0.044	-0.014	18.583	-0.464	-0.464	0.000	0.000	0.000	0.000
138	A	326	LYS	1	0.882	0.943	18.020	15.828	15.828	0.000	0.000	0.000	0.000
139	A	327	PHE	0	0.045	0.033	21.700	0.410	0.410	0.000	0.000	0.000	0.000
140	A	328	THR	0	-0.029	-0.022	24.191	-0.122	-0.122	0.000	0.000	0.000	0.000
141	A	329	ASN	0	-0.074	-0.057	26.345	0.387	0.387	0.000	0.000	0.000	0.000
142	A	330	THR	0	0.066	0.001	27.808	-0.306	-0.306	0.000	0.000	0.000	0.000
143	A	331	CYS	0	-0.039	0.031	28.913	-0.100	-0.100	0.000	0.000	0.000	0.000
144	A	332	GLU	-1	-0.805	-0.916	28.568	-10.247	-10.247	0.000	0.000	0.000	0.000
145	A	333	TYR	0	-0.059	-0.063	19.807	-0.262	-0.262	0.000	0.000	0.000	0.000
146	A	334	ALA	0	0.021	0.009	26.161	-0.319	-0.319	0.000	0.000	0.000	0.000
147	A	335	LEU	0	0.014	0.010	28.417	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	336	TYR	0	0.021	0.014	20.689	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	337	ILE	0	-0.020	-0.013	21.930	-0.257	-0.257	0.000	0.000	0.000	0.000
150	A	338	TRP	0	0.047	0.007	25.327	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	339	ALA	0	0.002	0.001	28.492	0.037	0.037	0.000	0.000	0.000	0.000
152	A	340	THR	0	-0.043	-0.006	21.994	-0.121	-0.121	0.000	0.000	0.000	0.000
153	A	341	TYR	0	-0.073	-0.056	18.926	-0.573	-0.573	0.000	0.000	0.000	0.000
154	A	342	LEU	0	-0.048	-0.002	24.660	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	343	LEU	0	0.013	0.011	27.987	0.406	0.406	0.000	0.000	0.000	0.000
156	A	344	TYR	0	-0.001	-0.001	28.102	-0.281	-0.281	0.000	0.000	0.000	0.000
157	A	345	THR	0	-0.042	-0.024	32.083	0.084	0.084	0.000	0.000	0.000	0.000
158	A	346	GLU	-1	-0.962	-0.979	35.141	-7.806	-7.806	0.000	0.000	0.000	0.000
159	A	347	ALA	0	0.014	0.025	36.489	-0.160	-0.160	0.000	0.000	0.000	0.000
160	A	348	VAL	0	0.000	-0.010	35.304	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	349	TYR	0	0.050	0.015	38.434	0.124	0.124	0.000	0.000	0.000	0.000
162	A	350	GLY	0	0.017	0.013	40.775	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	351	ALA	0	-0.025	-0.016	38.362	0.001	0.001	0.000	0.000	0.000	0.000
164	A	352	VAL	0	0.020	0.021	39.993	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	353	PRO	0	0.064	0.028	42.412	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	354	ALA	0	-0.057	-0.024	40.422	0.048	0.048	0.000	0.000	0.000	0.000
167	A	355	LEU	0	0.018	-0.001	35.991	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	356	ALA	0	0.052	0.038	40.107	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	357	ARG	1	0.911	0.957	43.434	7.064	7.064	0.000	0.000	0.000	0.000
170	A	358	LEU	0	-0.007	0.012	36.182	0.060	0.060	0.000	0.000	0.000	0.000
171	A	359	ILE	0	0.046	0.019	39.400	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	360	SER	0	-0.029	-0.029	41.574	0.039	0.039	0.000	0.000	0.000	0.000
173	A	361	ARG	1	0.878	0.933	43.946	6.709	6.709	0.000	0.000	0.000	0.000
174	A	362	GLY	0	0.060	0.044	40.271	0.027	0.027	0.000	0.000	0.000	0.000
175	A	363	GLN	0	-0.125	-0.074	39.339	0.062	0.062	0.000	0.000	0.000	0.000
176	A	364	LEU	0	0.023	0.018	33.573	-0.178	-0.178	0.000	0.000	0.000	0.000
177	A	365	LYS	1	0.904	0.941	30.434	9.638	9.638	0.000	0.000	0.000	0.000
178	A	366	ASP	-1	-0.844	-0.927	32.212	-9.347	-9.347	0.000	0.000	0.000	0.000
179	A	367	TRP	0	-0.020	-0.008	34.357	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	368	ASP	-1	-0.886	-0.921	32.991	-8.947	-8.947	0.000	0.000	0.000	0.000
181	A	369	THR	0	-0.016	-0.020	29.562	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	370	ALA	0	0.022	0.005	32.500	0.056	0.056	0.000	0.000	0.000	0.000
183	A	371	CYS	0	-0.012	-0.002	35.209	0.159	0.159	0.000	0.000	0.000	0.000
184	A	372	SER	0	0.050	0.041	33.232	0.219	0.219	0.000	0.000	0.000	0.000
185	A	373	LEU	0	-0.024	-0.008	31.388	0.037	0.037	0.000	0.000	0.000	0.000
186	A	374	LEU	0	-0.010	0.001	35.289	0.134	0.134	0.000	0.000	0.000	0.000
187	A	375	GLU	-1	-0.924	-0.978	38.448	-7.904	-7.904	0.000	0.000	0.000	0.000
188	A	376	ASN	0	-0.042	-0.033	33.811	0.297	0.297	0.000	0.000	0.000	0.000
189	A	377	ASN	0	-0.046	-0.037	35.958	0.035	0.035	0.000	0.000	0.000	0.000
190	A	378	ILE	0	-0.052	0.005	39.476	0.183	0.183	0.000	0.000	0.000	0.000
191	A	379	VAL	0	0.009	-0.011	41.830	-0.123	-0.123	0.000	0.000	0.000	0.000
192	A	380	ALA	0	-0.025	-0.029	43.807	0.136	0.136	0.000	0.000	0.000	0.000
193	A	381	ALA	0	-0.017	-0.008	45.852	0.145	0.145	0.000	0.000	0.000	0.000
194	A	382	PRO	0	0.009	0.024	48.002	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	383	SER	0	0.012	0.010	49.017	0.188	0.188	0.000	0.000	0.000	0.000
196	A	384	GLY	0	0.059	0.009	51.378	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	385	SER	0	0.011	-0.005	49.673	0.043	0.043	0.000	0.000	0.000	0.000
198	A	386	ASP	-1	-0.847	-0.919	46.910	-6.842	-6.842	0.000	0.000	0.000	0.000
199	A	387	ILE	0	-0.015	-0.007	48.974	-0.060	-0.060	0.000	0.000	0.000	0.000
200	A	388	GLU	-1	-0.926	-0.962	51.485	-5.714	-5.714	0.000	0.000	0.000	0.000
201	A	389	GLU	-1	-0.920	-0.958	45.370	-6.916	-6.916	0.000	0.000	0.000	0.000
202	A	390	TYR	0	0.022	0.006	44.781	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	391	ALA	0	0.043	0.030	48.688	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	392	GLN	0	0.018	0.003	49.013	-0.066	-0.066	0.000	0.000	0.000	0.000
205	A	393	ALA	0	-0.050	-0.038	46.008	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	394	PHE	0	0.013	-0.005	47.914	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	395	GLN	0	-0.015	-0.009	49.838	0.019	0.019	0.000	0.000	0.000	0.000
208	A	396	THR	0	-0.103	-0.052	47.120	0.036	0.036	0.000	0.000	0.000	0.000
209	A	397	LEU	0	-0.031	-0.026	44.178	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	398	ALA	0	-0.004	0.011	48.363	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	399	GLY	0	-0.016	-0.003	51.630	0.093	0.093	0.000	0.000	0.000	0.000
212	A	400	LEU	0	-0.041	-0.007	45.491	-0.030	-0.030	0.000	0.000	0.000	0.000
213	A	401	SER	0	-0.034	-0.013	47.739	0.039	0.039	0.000	0.000	0.000	0.000
214	A	402	ARG	1	0.997	0.967	48.956	5.648	5.648	0.000	0.000	0.000	0.000
215	A	403	GLU	-1	-0.899	-0.933	45.063	-6.848	-6.848	0.000	0.000	0.000	0.000
216	A	404	LYS	1	0.828	0.917	43.164	7.082	7.082	0.000	0.000	0.000	0.000
217	A	405	LEU	0	-0.004	0.006	44.591	-0.125	-0.125	0.000	0.000	0.000	0.000
218	A	406	THR	0	-0.050	-0.028	45.356	0.005	0.005	0.000	0.000	0.000	0.000
219	A	407	ASN	0	0.032	0.009	38.610	-0.184	-0.184	0.000	0.000	0.000	0.000
220	A	408	GLU	-1	-0.873	-0.954	39.230	-7.978	-7.978	0.000	0.000	0.000	0.000
221	A	409	GLY	0	0.057	0.017	38.739	0.046	0.046	0.000	0.000	0.000	0.000
222	A	410	VAL	0	0.021	-0.001	39.541	0.086	0.086	0.000	0.000	0.000	0.000
223	A	411	LEU	0	-0.019	-0.007	42.574	0.140	0.140	0.000	0.000	0.000	0.000
224	A	412	LYS	1	0.985	0.994	37.798	8.413	8.413	0.000	0.000	0.000	0.000
225	A	413	CYS	0	-0.016	0.019	41.044	0.000	0.000	0.000	0.000	0.000	0.000
226	A	414	LEU	0	-0.009	-0.001	43.352	0.127	0.127	0.000	0.000	0.000	0.000
227	A	415	ILE	0	-0.019	0.008	45.937	0.136	0.136	0.000	0.000	0.000	0.000
228	A	416	LYS	1	0.882	0.946	40.642	7.813	7.813	0.000	0.000	0.000	0.000
229	A	417	LEU	0	-0.020	-0.015	45.756	0.071	0.071	0.000	0.000	0.000	0.000
230	A	418	THR	0	-0.026	-0.035	47.900	0.119	0.119	0.000	0.000	0.000	0.000
231	A	419	ASN	0	-0.013	0.009	47.238	0.201	0.201	0.000	0.000	0.000	0.000
232	A	420	HIS	0	-0.041	-0.003	46.986	0.178	0.178	0.000	0.000	0.000	0.000
233	A	421	THR	0	0.070	0.020	52.194	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	422	THR	0	0.067	0.039	55.313	0.033	0.033	0.000	0.000	0.000	0.000
235	A	423	VAL	0	-0.025	-0.006	50.852	0.053	0.053	0.000	0.000	0.000	0.000
236	A	424	LEU	0	-0.028	-0.007	54.214	0.022	0.022	0.000	0.000	0.000	0.000
237	A	425	GLU	-1	-0.947	-0.970	56.613	-5.250	-5.250	0.000	0.000	0.000	0.000
238	A	426	LEU	0	-0.015	-0.013	55.894	0.068	0.068	0.000	0.000	0.000	0.000
239	A	427	SER	0	-0.027	-0.025	55.224	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	428	ALA	0	0.017	0.022	57.528	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	429	ASP	-1	-0.900	-0.957	60.473	-5.037	-5.037	0.000	0.000	0.000	0.000
242	A	430	LEU	0	-0.065	-0.041	55.471	0.002	0.002	0.000	0.000	0.000	0.000
243	A	431	LEU	0	-0.009	0.006	56.137	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	432	PRO	0	0.011	0.004	58.248	-0.051	-0.051	0.000	0.000	0.000	0.000
245	A	433	SER	0	-0.007	0.000	57.119	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	434	LEU	0	0.034	0.027	51.614	-0.055	-0.055	0.000	0.000	0.000	0.000
247	A	435	VAL	0	0.024	-0.003	55.155	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	436	ARG	1	0.940	0.981	57.451	5.178	5.178	0.000	0.000	0.000	0.000
249	A	437	SER	0	-0.090	-0.055	53.613	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	438	LEU	0	0.007	0.014	50.771	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	439	ALA	0	0.047	0.024	54.104	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	440	MET	0	-0.046	-0.030	56.524	0.021	0.021	0.000	0.000	0.000	0.000
253	A	441	SER	0	-0.032	-0.021	51.047	-0.038	-0.038	0.000	0.000	0.000	0.000
254	A	442	VAL	0	0.026	0.008	53.349	-0.049	-0.049	0.000	0.000	0.000	0.000
255	A	443	GLN	0	-0.025	-0.017	54.555	0.012	0.012	0.000	0.000	0.000	0.000
256	A	444	LEU	0	-0.050	-0.017	51.926	0.025	0.025	0.000	0.000	0.000	0.000
257	A	445	HIS	0	-0.019	-0.014	49.490	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	446	GLN	0	0.071	0.025	53.391	-0.037	-0.037	0.000	0.000	0.000	0.000
259	A	447	ASN	0	-0.047	-0.039	55.513	0.077	0.077	0.000	0.000	0.000	0.000
260	A	448	ASN	0	-0.071	-0.030	49.868	0.074	0.074	0.000	0.000	0.000	0.000
261	A	449	ILE	0	0.015	0.027	52.318	-0.089	-0.089	0.000	0.000	0.000	0.000
262	A	450	VAL	0	0.027	0.018	54.163	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	451	SER	0	0.003	-0.007	52.567	-0.094	-0.094	0.000	0.000	0.000	0.000
264	A	452	SER	0	0.001	-0.002	47.540	0.027	0.027	0.000	0.000	0.000	0.000
265	A	453	ILE	0	0.016	0.007	46.328	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	454	SER	0	-0.050	-0.017	43.973	-0.176	-0.176	0.000	0.000	0.000	0.000
267	A	455	GLU	-1	-0.873	-0.952	38.159	-8.359	-8.359	0.000	0.000	0.000	0.000
268	A	456	ILE	0	0.050	0.030	39.473	0.070	0.070	0.000	0.000	0.000	0.000
269	A	457	LYS	1	0.920	0.951	42.433	6.608	6.608	0.000	0.000	0.000	0.000
270	A	458	THR	0	0.017	0.012	45.102	0.202	0.202	0.000	0.000	0.000	0.000
271	A	459	ASN	0	0.044	0.031	40.421	0.248	0.248	0.000	0.000	0.000	0.000
272	A	460	LEU	0	-0.021	0.007	44.237	0.050	0.050	0.000	0.000	0.000	0.000
273	A	461	LEU	0	-0.011	-0.007	45.902	0.110	0.110	0.000	0.000	0.000	0.000
274	A	462	ILE	0	-0.003	0.007	45.644	0.119	0.119	0.000	0.000	0.000	0.000
275	A	463	LEU	0	0.000	0.005	42.347	0.070	0.070	0.000	0.000	0.000	0.000
276	A	464	GLN	0	0.034	0.017	47.011	0.155	0.155	0.000	0.000	0.000	0.000
277	A	465	LEU	0	-0.020	-0.003	49.986	0.132	0.132	0.000	0.000	0.000	0.000
278	A	466	GLY	0	0.040	0.027	49.741	0.106	0.106	0.000	0.000	0.000	0.000
279	A	467	LEU	0	-0.004	-0.010	48.970	0.056	0.056	0.000	0.000	0.000	0.000
280	A	468	LEU	0	-0.011	-0.021	51.112	0.115	0.115	0.000	0.000	0.000	0.000
281	A	469	LEU	0	0.010	0.019	53.575	0.109	0.109	0.000	0.000	0.000	0.000
282	A	470	ASN	0	-0.020	-0.014	50.381	0.145	0.145	0.000	0.000	0.000	0.000
283	A	471	ILE	0	-0.028	-0.004	53.894	0.071	0.071	0.000	0.000	0.000	0.000
284	A	472	VAL	0	-0.016	-0.022	56.692	0.089	0.089	0.000	0.000	0.000	0.000
285	A	473	SER	0	-0.081	-0.047	57.040	0.078	0.078	0.000	0.000	0.000	0.000
286	A	474	GLU	-1	-0.917	-0.965	56.932	-5.440	-5.440	0.000	0.000	0.000	0.000
287	A	475	ALA	0	0.005	0.012	60.002	0.057	0.057	0.000	0.000	0.000	0.000
288	A	476	THR	0	0.018	0.014	61.696	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	477	THR	0	0.023	0.070	61.830	0.070	0.070	0.000	0.000	0.000	0.000
290	A	478	ALA	0	0.014	0.000	64.670	0.001	0.001	0.000	0.000	0.000	0.000
291	A	479	ALA	0	0.010	0.005	65.000	0.023	0.023	0.000	0.000	0.000	0.000
292	A	480	SER	0	-0.028	-0.071	61.412	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	481	THR	0	-0.014	-0.002	63.330	-0.054	-0.054	0.000	0.000	0.000	0.000
294	A	482	GLU	-1	-0.936	-0.963	64.922	-4.555	-4.555	0.000	0.000	0.000	0.000
295	A	483	GLU	-1	-0.855	-0.955	61.466	-5.065	-5.065	0.000	0.000	0.000	0.000
296	A	484	LEU	0	-0.019	-0.011	59.280	-0.048	-0.048	0.000	0.000	0.000	0.000
297	A	485	THR	0	0.027	0.035	62.785	0.012	0.012	0.000	0.000	0.000	0.000
298	A	486	ASN	0	-0.068	-0.039	62.514	-0.025	-0.025	0.000	0.000	0.000	0.000
299	A	487	PHE	0	0.060	0.023	57.232	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	488	GLY	0	0.071	0.036	62.731	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	489	ALA	0	-0.053	-0.026	65.149	0.039	0.039	0.000	0.000	0.000	0.000
302	A	490	VAL	0	0.022	0.022	59.473	0.015	0.015	0.000	0.000	0.000	0.000
303	A	491	PHE	0	0.020	0.015	62.867	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	492	ARG	1	0.985	0.978	64.259	4.702	4.702	0.000	0.000	0.000	0.000
305	A	493	SER	0	-0.083	-0.041	63.631	0.046	0.046	0.000	0.000	0.000	0.000
306	A	494	VAL	0	0.009	-0.004	60.739	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	495	PHE	0	0.009	0.030	63.527	0.010	0.010	0.000	0.000	0.000	0.000
308	A	496	VAL	0	-0.028	-0.009	66.677	0.046	0.046	0.000	0.000	0.000	0.000
309	A	497	LYS	1	0.841	0.918	63.737	4.881	4.881	0.000	0.000	0.000	0.000
310	A	498	LYS	1	0.885	0.951	63.008	4.743	4.743	0.000	0.000	0.000	0.000
311	A	499	PRO	0	-0.016	0.009	58.126	0.014	0.014	0.000	0.000	0.000	0.000
312	A	500	THR	0	-0.009	-0.016	57.752	0.063	0.063	0.000	0.000	0.000	0.000
313	A	501	GLU	-1	-0.938	-0.963	53.389	-5.976	-5.976	0.000	0.000	0.000	0.000
314	A	502	MET	0	-0.031	-0.010	55.902	0.008	0.008	0.000	0.000	0.000	0.000
315	A	503	SER	0	-0.007	0.001	51.206	-0.086	-0.086	0.000	0.000	0.000	0.000
316	A	504	PHE	0	0.116	0.040	48.176	0.048	0.048	0.000	0.000	0.000	0.000
317	A	505	VAL	0	-0.024	-0.002	49.374	0.046	0.046	0.000	0.000	0.000	0.000
318	A	506	LEU	0	0.010	0.006	51.871	0.092	0.092	0.000	0.000	0.000	0.000
319	A	507	GLN	0	0.053	0.029	53.427	0.009	0.009	0.000	0.000	0.000	0.000
320	A	508	LEU	0	0.008	-0.002	50.414	0.083	0.083	0.000	0.000	0.000	0.000
321	A	509	PHE	0	-0.042	-0.020	54.561	0.087	0.087	0.000	0.000	0.000	0.000
322	A	510	LEU	0	-0.011	-0.005	56.834	0.103	0.103	0.000	0.000	0.000	0.000
323	A	511	LEU	0	0.041	0.029	55.691	0.083	0.083	0.000	0.000	0.000	0.000
324	A	512	VAL	0	-0.022	-0.020	55.681	0.071	0.071	0.000	0.000	0.000	0.000
325	A	513	TYR	0	-0.018	-0.018	58.872	0.093	0.093	0.000	0.000	0.000	0.000
326	A	514	ALA	0	0.039	0.025	62.003	0.096	0.096	0.000	0.000	0.000	0.000
327	A	515	TYR	0	0.001	-0.011	59.695	0.077	0.077	0.000	0.000	0.000	0.000
328	A	516	SER	0	-0.092	-0.035	62.248	0.066	0.066	0.000	0.000	0.000	0.000
329	A	517	ALA	0	-0.003	-0.008	64.089	0.074	0.074	0.000	0.000	0.000	0.000
330	A	518	GLY	0	0.028	0.016	66.717	0.083	0.083	0.000	0.000	0.000	0.000
331	A	519	ALA	0	-0.031	-0.019	65.695	0.067	0.067	0.000	0.000	0.000	0.000
332	A	520	ALA	0	-0.010	-0.004	67.703	0.046	0.046	0.000	0.000	0.000	0.000
333	A	521	GLY	0	-0.037	-0.007	69.717	0.068	0.068	0.000	0.000	0.000	0.000
334	A	522	VAL	0	-0.049	-0.016	69.764	0.072	0.072	0.000	0.000	0.000	0.000
335	A	523	GLN	0	-0.003	-0.006	72.143	-0.046	-0.046	0.000	0.000	0.000	0.000
336	A	524	LEU	0	-0.032	-0.015	68.215	0.015	0.015	0.000	0.000	0.000	0.000
337	A	525	PRO	0	0.002	0.004	72.940	0.047	0.047	0.000	0.000	0.000	0.000
338	A	526	PRO	0	0.065	0.012	73.654	-0.055	-0.055	0.000	0.000	0.000	0.000
339	A	527	ALA	0	0.035	0.030	72.873	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	528	GLU	-1	-0.934	-0.977	69.882	-4.634	-4.634	0.000	0.000	0.000	0.000
341	A	529	ALA	0	0.003	-0.002	68.821	-0.089	-0.089	0.000	0.000	0.000	0.000
342	A	530	ASP	-1	-0.868	-0.935	69.108	-4.525	-4.525	0.000	0.000	0.000	0.000
343	A	531	PHE	0	-0.019	-0.019	62.786	-0.057	-0.057	0.000	0.000	0.000	0.000
344	A	532	LEU	0	-0.013	-0.001	63.230	-0.080	-0.080	0.000	0.000	0.000	0.000
345	A	533	LYS	1	0.958	0.991	64.034	4.559	4.559	0.000	0.000	0.000	0.000
346	A	534	SER	0	-0.023	-0.020	64.461	-0.079	-0.079	0.000	0.000	0.000	0.000
347	A	535	GLU	-1	-0.873	-0.962	60.265	-5.414	-5.414	0.000	0.000	0.000	0.000
348	A	536	LEU	0	-0.044	-0.023	59.702	-0.118	-0.118	0.000	0.000	0.000	0.000
349	A	537	GLU	-1	-0.931	-0.974	59.870	-4.977	-4.977	0.000	0.000	0.000	0.000
350	A	538	ALA	0	0.037	0.021	58.962	-0.062	-0.062	0.000	0.000	0.000	0.000
351	A	539	PHE	0	-0.020	-0.014	52.415	-0.130	-0.130	0.000	0.000	0.000	0.000
352	A	540	ALA	0	-0.044	-0.030	55.375	-0.105	-0.105	0.000	0.000	0.000	0.000
353	A	541	THR	0	-0.091	-0.045	56.142	-0.033	-0.033	0.000	0.000	0.000	0.000
354	A	542	ASP	-1	-0.903	-0.930	51.736	-6.136	-6.136	0.000	0.000	0.000	0.000
355	A	543	VAL	0	-0.010	-0.003	47.879	-0.010	-0.010	0.000	0.000	0.000	0.000
356	A	544	SER	0	0.017	-0.019	49.256	-0.063	-0.063	0.000	0.000	0.000	0.000
357	A	545	SER	0	0.000	-0.013	49.226	-0.127	-0.127	0.000	0.000	0.000	0.000
358	A	546	TYR	0	-0.035	-0.007	46.826	0.020	0.020	0.000	0.000	0.000	0.000
359	A	547	ASN	0	-0.059	-0.027	43.246	-0.259	-0.259	0.000	0.000	0.000	0.000
360	A	548	HIS	0	0.042	0.026	45.459	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	549	ASN	0	0.000	-0.008	48.891	0.148	0.148	0.000	0.000	0.000	0.000
362	A	550	ILE	0	-0.001	-0.005	50.022	0.126	0.126	0.000	0.000	0.000	0.000
363	A	551	HIS	0	0.078	0.053	53.515	0.127	0.127	0.000	0.000	0.000	0.000
364	A	552	THR	0	0.014	0.013	55.518	0.130	0.130	0.000	0.000	0.000	0.000
365	A	553	ARG	1	0.884	0.949	52.843	6.009	6.009	0.000	0.000	0.000	0.000
366	A	554	ILE	0	0.054	0.030	55.851	0.086	0.086	0.000	0.000	0.000	0.000
367	A	555	THR	0	-0.039	-0.027	59.441	0.109	0.109	0.000	0.000	0.000	0.000
368	A	556	ARG	1	0.910	0.951	59.323	5.376	5.376	0.000	0.000	0.000	0.000
369	A	557	VAL	0	-0.012	0.004	61.352	0.072	0.072	0.000	0.000	0.000	0.000
370	A	558	LEU	0	-0.007	0.003	62.590	0.089	0.089	0.000	0.000	0.000	0.000
371	A	559	GLU	-1	-0.975	-0.973	65.543	-4.766	-4.766	0.000	0.000	0.000	0.000
372	A	560	THR	0	-0.124	-0.062	67.218	0.072	0.072	0.000	0.000	0.000	0.000
373	A	561	LEU	0	-0.042	-0.019	66.180	0.066	0.066	0.000	0.000	0.000	0.000

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