FMO DATABASE

FMODB ID: ZYR1N

Calculation Name: 1FTS-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FTS

Chain ID: A

ChEMBL ID:

UniProt ID: P10121

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	295
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3994723.098754
FMO2-HF: Nuclear repulsion	3883105.318381
FMO2-HF: Total energy	-111617.780372
FMO2-MP2: Total energy	-111947.42734

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:201:ARG )

Summations of interaction energy for fragment #1(A:201: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.
-121.17	-124.372	31.437	-13.59	-14.646	-0.047

Interaction energy analysis for fragmet #1(A:201:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.954 / q_NPA : 0.963

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	203	LEU	0	0.012	-0.001	2.266	0.967	5.160	1.868	-1.589	-4.472	-0.001
4	A	204	LEU	0	-0.008	-0.015	2.255	3.683	5.135	0.749	-0.638	-1.563	-0.004
5	A	205	LYS	1	0.967	0.988	4.828	23.275	23.414	0.000	-0.012	-0.127	0.000
6	A	206	THR	0	-0.018	0.001	7.564	1.292	1.292	0.000	0.000	0.000	0.000
7	A	207	LYS	1	0.863	0.947	3.427	39.772	40.336	0.014	-0.144	-0.434	0.001
8	A	208	GLU	-1	-0.964	-0.956	8.299	-18.364	-18.364	0.000	0.000	0.000	0.000
9	A	209	ASN	0	0.020	0.010	11.610	1.530	1.530	0.000	0.000	0.000	0.000
10	A	210	LEU	0	-0.018	0.018	10.396	0.572	0.572	0.000	0.000	0.000	0.000
11	A	211	GLY	0	0.019	0.001	9.432	-1.671	-1.671	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.021	-0.027	7.965	1.473	1.473	0.000	0.000	0.000	0.000
13	A	213	GLY	0	0.002	0.007	10.353	1.829	1.829	0.000	0.000	0.000	0.000
14	A	214	PHE	0	-0.002	0.005	12.576	1.049	1.049	0.000	0.000	0.000	0.000
15	A	215	ILE	0	-0.010	0.003	12.815	1.324	1.324	0.000	0.000	0.000	0.000
16	A	216	SER	0	-0.076	-0.065	14.601	0.926	0.926	0.000	0.000	0.000	0.000
17	A	217	LEU	0	0.016	0.045	17.311	0.664	0.664	0.000	0.000	0.000	0.000
18	A	218	PHE	0	0.032	-0.004	17.561	0.574	0.574	0.000	0.000	0.000	0.000
19	A	219	ARG	1	0.906	0.952	15.694	15.520	15.520	0.000	0.000	0.000	0.000
20	A	220	GLY	0	-0.012	0.005	21.794	0.363	0.363	0.000	0.000	0.000	0.000
21	A	221	LYS	1	0.831	0.944	23.462	12.680	12.680	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.932	0.962	26.324	9.323	9.323	0.000	0.000	0.000	0.000
23	A	223	ILE	0	-0.024	-0.020	25.288	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	224	ASP	-1	-0.932	-0.976	28.477	-9.779	-9.779	0.000	0.000	0.000	0.000
25	A	225	ASP	-1	-0.898	-0.968	28.978	-10.090	-10.090	0.000	0.000	0.000	0.000
26	A	226	ASP	-1	-0.920	-0.945	29.440	-9.954	-9.954	0.000	0.000	0.000	0.000
27	A	227	LEU	0	-0.038	-0.003	23.540	-0.458	-0.458	0.000	0.000	0.000	0.000
28	A	228	PHE	0	-0.031	-0.044	23.864	-0.600	-0.600	0.000	0.000	0.000	0.000
29	A	229	GLU	-1	-0.877	-0.921	24.965	-11.498	-11.498	0.000	0.000	0.000	0.000
30	A	230	GLU	-1	-0.821	-0.923	23.460	-12.481	-12.481	0.000	0.000	0.000	0.000
31	A	231	LEU	0	-0.079	-0.042	18.325	-0.726	-0.726	0.000	0.000	0.000	0.000
32	A	232	GLU	-1	-0.914	-0.963	20.518	-12.867	-12.867	0.000	0.000	0.000	0.000
33	A	233	GLU	-1	-0.911	-0.955	21.903	-12.304	-12.304	0.000	0.000	0.000	0.000
34	A	234	GLN	0	-0.052	-0.039	15.645	0.100	0.100	0.000	0.000	0.000	0.000
35	A	235	LEU	0	-0.026	-0.024	16.438	-1.202	-1.202	0.000	0.000	0.000	0.000
36	A	236	LEU	0	-0.015	-0.012	18.099	-0.594	-0.594	0.000	0.000	0.000	0.000
37	A	237	ILE	0	-0.035	-0.005	18.046	-0.229	-0.229	0.000	0.000	0.000	0.000
38	A	238	ALA	0	-0.069	-0.030	14.126	-0.547	-0.547	0.000	0.000	0.000	0.000
39	A	239	ASP	-1	-0.890	-0.972	15.055	-17.897	-17.897	0.000	0.000	0.000	0.000
40	A	240	VAL	0	-0.026	-0.006	15.271	-0.504	-0.504	0.000	0.000	0.000	0.000
41	A	241	GLY	0	-0.010	-0.009	17.554	0.422	0.422	0.000	0.000	0.000	0.000
42	A	242	VAL	0	0.046	0.020	21.144	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	243	GLU	-1	-0.912	-0.961	23.984	-11.623	-11.623	0.000	0.000	0.000	0.000
44	A	244	THR	0	-0.039	-0.019	17.354	0.094	0.094	0.000	0.000	0.000	0.000
45	A	245	THR	0	0.002	-0.013	20.488	-0.552	-0.552	0.000	0.000	0.000	0.000
46	A	246	ARG	1	1.004	1.012	21.374	11.776	11.776	0.000	0.000	0.000	0.000
47	A	247	LYS	1	0.809	0.920	18.809	15.614	15.614	0.000	0.000	0.000	0.000
48	A	248	ILE	0	0.008	0.002	16.687	0.000	0.000	0.000	0.000	0.000	0.000
49	A	249	ILE	0	0.039	0.035	20.682	0.045	0.045	0.000	0.000	0.000	0.000
50	A	250	THR	0	-0.030	-0.003	23.437	0.348	0.348	0.000	0.000	0.000	0.000
51	A	251	ASN	0	0.032	0.024	21.999	-0.085	-0.085	0.000	0.000	0.000	0.000
52	A	252	LEU	0	0.022	0.008	19.415	0.163	0.163	0.000	0.000	0.000	0.000
53	A	253	THR	0	-0.004	-0.001	23.041	0.349	0.349	0.000	0.000	0.000	0.000
54	A	254	GLU	-1	-0.959	-0.984	26.711	-10.590	-10.590	0.000	0.000	0.000	0.000
55	A	255	GLY	0	-0.050	-0.027	24.586	0.294	0.294	0.000	0.000	0.000	0.000
56	A	256	ALA	0	0.018	0.001	24.827	0.152	0.152	0.000	0.000	0.000	0.000
57	A	257	SER	0	0.004	0.010	26.327	0.446	0.446	0.000	0.000	0.000	0.000
58	A	258	ARG	1	0.889	0.934	28.031	10.856	10.856	0.000	0.000	0.000	0.000
59	A	259	LYS	1	0.940	0.972	23.292	12.676	12.676	0.000	0.000	0.000	0.000
60	A	260	GLN	0	-0.072	-0.041	29.173	-0.112	-0.112	0.000	0.000	0.000	0.000
61	A	261	LEU	0	0.000	0.020	24.857	0.144	0.144	0.000	0.000	0.000	0.000
62	A	262	ARG	1	0.935	0.958	28.297	9.175	9.175	0.000	0.000	0.000	0.000
63	A	263	ASP	-1	-0.863	-0.950	24.745	-12.067	-12.067	0.000	0.000	0.000	0.000
64	A	264	ALA	0	0.046	0.030	23.531	-0.282	-0.282	0.000	0.000	0.000	0.000
65	A	265	GLU	-1	-0.852	-0.931	20.837	-13.353	-13.353	0.000	0.000	0.000	0.000
66	A	266	ALA	0	-0.042	-0.017	19.841	-0.896	-0.896	0.000	0.000	0.000	0.000
67	A	267	LEU	0	-0.010	-0.009	20.172	-0.336	-0.336	0.000	0.000	0.000	0.000
68	A	268	TYR	0	-0.035	-0.046	11.003	-0.588	-0.588	0.000	0.000	0.000	0.000
69	A	269	GLY	0	-0.013	-0.017	15.247	-1.116	-1.116	0.000	0.000	0.000	0.000
70	A	270	LEU	0	0.029	0.004	16.504	-0.257	-0.257	0.000	0.000	0.000	0.000
71	A	271	LEU	0	0.022	0.015	14.834	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	272	LYS	1	0.841	0.935	9.442	26.911	26.911	0.000	0.000	0.000	0.000
73	A	273	GLU	-1	-1.007	-0.995	12.759	-16.280	-16.280	0.000	0.000	0.000	0.000
74	A	274	GLU	-1	-0.810	-0.904	15.242	-16.197	-16.197	0.000	0.000	0.000	0.000
75	A	275	MET	0	-0.049	-0.041	12.059	-0.712	-0.712	0.000	0.000	0.000	0.000
76	A	276	GLY	0	0.018	0.001	11.008	-1.577	-1.577	0.000	0.000	0.000	0.000
77	A	277	GLU	-1	-0.922	-0.962	11.988	-16.122	-16.122	0.000	0.000	0.000	0.000
78	A	278	ILE	0	-0.056	-0.029	14.107	0.315	0.315	0.000	0.000	0.000	0.000
79	A	279	LEU	0	-0.030	-0.028	8.305	-0.333	-0.333	0.000	0.000	0.000	0.000
80	A	280	ALA	0	0.040	0.018	11.952	-0.359	-0.359	0.000	0.000	0.000	0.000
81	A	281	LYS	1	0.886	0.948	13.281	16.241	16.241	0.000	0.000	0.000	0.000
82	A	282	VAL	0	-0.048	-0.001	12.708	0.825	0.825	0.000	0.000	0.000	0.000
83	A	283	ASP	-1	-0.865	-0.943	10.812	-27.536	-27.536	0.000	0.000	0.000	0.000
84	A	284	GLU	-1	-0.897	-0.934	12.642	-14.981	-14.981	0.000	0.000	0.000	0.000
85	A	285	PRO	0	-0.001	-0.009	12.267	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	286	LEU	0	-0.032	-0.007	13.926	1.196	1.196	0.000	0.000	0.000	0.000
87	A	287	ASN	0	0.008	0.003	16.221	-0.376	-0.376	0.000	0.000	0.000	0.000
88	A	288	VAL	0	-0.032	-0.023	18.766	0.565	0.565	0.000	0.000	0.000	0.000
89	A	289	GLU	-1	-0.949	-0.967	21.181	-12.684	-12.684	0.000	0.000	0.000	0.000
90	A	290	GLY	0	0.015	-0.001	23.720	0.173	0.173	0.000	0.000	0.000	0.000
91	A	291	LYS	1	0.830	0.932	26.546	10.825	10.825	0.000	0.000	0.000	0.000
92	A	292	ALA	0	0.047	0.057	28.568	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	293	PRO	0	-0.040	-0.030	28.054	0.438	0.438	0.000	0.000	0.000	0.000
94	A	294	PHE	0	0.045	0.001	21.573	0.158	0.158	0.000	0.000	0.000	0.000
95	A	295	VAL	0	-0.038	-0.037	25.325	-0.206	-0.206	0.000	0.000	0.000	0.000
96	A	296	ILE	0	0.016	0.011	19.534	-0.175	-0.175	0.000	0.000	0.000	0.000
97	A	297	LEU	0	-0.037	-0.034	23.340	0.271	0.271	0.000	0.000	0.000	0.000
98	A	298	MET	0	-0.003	0.000	17.767	-0.551	-0.551	0.000	0.000	0.000	0.000
99	A	299	VAL	0	0.005	0.028	22.121	0.608	0.608	0.000	0.000	0.000	0.000
100	A	300	GLY	0	0.062	0.004	21.546	-0.810	-0.810	0.000	0.000	0.000	0.000
101	A	301	VAL	0	-0.023	-0.007	22.665	0.602	0.602	0.000	0.000	0.000	0.000
102	A	302	ASN	0	-0.015	-0.026	22.948	-0.405	-0.405	0.000	0.000	0.000	0.000
103	A	303	GLY	0	-0.042	-0.025	22.381	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	304	VAL	0	0.050	0.047	18.228	-0.272	-0.272	0.000	0.000	0.000	0.000
105	A	305	GLY	0	0.061	0.021	16.929	-1.023	-1.023	0.000	0.000	0.000	0.000
106	A	306	LYS	1	0.857	0.940	17.935	12.723	12.723	0.000	0.000	0.000	0.000
107	A	307	THR	0	0.033	0.014	19.466	-0.216	-0.216	0.000	0.000	0.000	0.000
108	A	308	THR	0	0.014	0.014	15.972	0.215	0.215	0.000	0.000	0.000	0.000
109	A	309	THR	0	-0.012	-0.016	14.354	-0.893	-0.893	0.000	0.000	0.000	0.000
110	A	310	ILE	0	0.023	0.017	16.227	-0.286	-0.286	0.000	0.000	0.000	0.000
111	A	311	GLY	0	0.019	0.023	19.289	0.202	0.202	0.000	0.000	0.000	0.000
112	A	312	LYS	1	0.832	0.917	11.246	23.790	23.790	0.000	0.000	0.000	0.000
113	A	313	LEU	0	0.045	0.011	14.200	-0.281	-0.281	0.000	0.000	0.000	0.000
114	A	314	ALA	0	0.024	0.022	16.411	0.289	0.289	0.000	0.000	0.000	0.000
115	A	315	ARG	1	0.900	0.949	17.302	15.000	15.000	0.000	0.000	0.000	0.000
116	A	316	GLN	0	-0.047	-0.035	10.811	0.619	0.619	0.000	0.000	0.000	0.000
117	A	317	PHE	0	0.019	0.005	16.263	0.183	0.183	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.814	-0.920	19.154	-11.839	-11.839	0.000	0.000	0.000	0.000
119	A	319	GLN	0	-0.118	-0.047	15.358	-0.175	-0.175	0.000	0.000	0.000	0.000
120	A	320	GLN	0	-0.082	-0.056	15.784	0.298	0.298	0.000	0.000	0.000	0.000
121	A	321	GLY	0	-0.032	0.000	19.955	0.361	0.361	0.000	0.000	0.000	0.000
122	A	322	LYS	1	0.907	0.972	20.284	14.788	14.788	0.000	0.000	0.000	0.000
123	A	323	SER	0	0.044	0.031	23.924	-0.374	-0.374	0.000	0.000	0.000	0.000
124	A	324	VAL	0	-0.014	-0.011	21.958	-0.103	-0.103	0.000	0.000	0.000	0.000
125	A	325	MET	0	-0.051	-0.004	25.325	0.474	0.474	0.000	0.000	0.000	0.000
126	A	326	LEU	0	-0.037	-0.016	23.414	-0.363	-0.363	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.042	0.025	26.909	0.525	0.525	0.000	0.000	0.000	0.000
128	A	328	ALA	0	0.002	-0.004	27.857	-0.393	-0.393	0.000	0.000	0.000	0.000
129	A	329	GLY	0	0.064	0.024	28.876	0.388	0.388	0.000	0.000	0.000	0.000
130	A	330	ASP	-1	-0.909	-0.936	27.918	-10.609	-10.609	0.000	0.000	0.000	0.000
131	A	331	THR	0	-0.024	-0.034	30.124	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	332	PHE	0	0.060	0.040	33.373	0.227	0.227	0.000	0.000	0.000	0.000
133	A	333	ARG	1	0.889	0.976	23.840	12.135	12.135	0.000	0.000	0.000	0.000
134	A	334	ALA	0	0.068	0.010	30.935	-0.239	-0.239	0.000	0.000	0.000	0.000
135	A	335	ALA	0	0.010	0.016	29.361	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	336	ALA	0	-0.021	-0.019	26.673	-0.220	-0.220	0.000	0.000	0.000	0.000
137	A	337	VAL	0	0.038	0.019	27.645	-0.248	-0.248	0.000	0.000	0.000	0.000
138	A	338	GLU	-1	-0.893	-0.939	30.111	-9.477	-9.477	0.000	0.000	0.000	0.000
139	A	339	GLN	0	-0.054	-0.036	22.879	-0.675	-0.675	0.000	0.000	0.000	0.000
140	A	340	LEU	0	0.014	-0.007	23.953	-0.177	-0.177	0.000	0.000	0.000	0.000
141	A	341	GLN	0	0.024	0.019	26.715	0.025	0.025	0.000	0.000	0.000	0.000
142	A	342	VAL	0	0.027	0.031	28.385	0.015	0.015	0.000	0.000	0.000	0.000
143	A	343	TRP	0	-0.027	-0.016	20.635	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	344	GLY	0	0.058	0.015	26.328	-0.183	-0.183	0.000	0.000	0.000	0.000
145	A	345	GLN	0	0.010	0.021	27.255	0.067	0.067	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.906	0.951	26.157	11.148	11.148	0.000	0.000	0.000	0.000
147	A	347	ASN	0	-0.098	-0.064	23.274	-0.595	-0.595	0.000	0.000	0.000	0.000
148	A	348	ASN	0	-0.031	-0.003	26.444	0.106	0.106	0.000	0.000	0.000	0.000
149	A	349	ILE	0	0.007	0.022	23.397	0.029	0.029	0.000	0.000	0.000	0.000
150	A	350	PRO	0	-0.040	-0.029	27.812	0.207	0.207	0.000	0.000	0.000	0.000
151	A	351	VAL	0	0.022	0.015	27.985	-0.308	-0.308	0.000	0.000	0.000	0.000
152	A	352	ILE	0	-0.049	-0.014	30.294	0.396	0.396	0.000	0.000	0.000	0.000
153	A	353	ALA	0	0.020	-0.006	31.927	-0.254	-0.254	0.000	0.000	0.000	0.000
154	A	354	GLN	0	-0.042	-0.035	33.896	0.313	0.313	0.000	0.000	0.000	0.000
155	A	355	HIS	0	0.019	0.010	36.623	-0.176	-0.176	0.000	0.000	0.000	0.000
156	A	356	THR	0	0.016	0.001	36.361	-0.136	-0.136	0.000	0.000	0.000	0.000
157	A	357	GLY	0	-0.015	-0.020	36.783	0.230	0.230	0.000	0.000	0.000	0.000
158	A	358	ALA	0	-0.032	0.006	37.664	0.143	0.143	0.000	0.000	0.000	0.000
159	A	359	ASP	-1	-0.808	-0.910	37.221	-8.386	-8.386	0.000	0.000	0.000	0.000
160	A	360	SER	0	0.035	0.000	31.991	-0.096	-0.096	0.000	0.000	0.000	0.000
161	A	361	ALA	0	0.010	-0.007	34.140	-0.123	-0.123	0.000	0.000	0.000	0.000
162	A	362	SER	0	-0.025	-0.011	35.340	0.105	0.105	0.000	0.000	0.000	0.000
163	A	363	VAL	0	-0.006	0.016	33.285	0.006	0.006	0.000	0.000	0.000	0.000
164	A	364	ILE	0	0.010	-0.003	29.968	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	365	PHE	0	-0.019	0.004	32.906	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	366	ASP	-1	-0.830	-0.925	35.829	-7.984	-7.984	0.000	0.000	0.000	0.000
167	A	367	ALA	0	-0.039	-0.038	31.353	0.007	0.007	0.000	0.000	0.000	0.000
168	A	368	ILE	0	0.011	0.009	31.270	-0.106	-0.106	0.000	0.000	0.000	0.000
169	A	369	GLN	0	-0.003	0.003	33.261	0.168	0.168	0.000	0.000	0.000	0.000
170	A	370	ALA	0	-0.046	-0.038	34.688	0.098	0.098	0.000	0.000	0.000	0.000
171	A	371	ALA	0	0.033	-0.004	30.918	0.034	0.034	0.000	0.000	0.000	0.000
172	A	372	LYS	1	0.842	0.940	32.787	9.069	9.069	0.000	0.000	0.000	0.000
173	A	373	ALA	0	-0.033	-0.003	34.970	0.119	0.119	0.000	0.000	0.000	0.000
174	A	374	ARG	1	0.859	0.921	33.962	8.972	8.972	0.000	0.000	0.000	0.000
175	A	375	ASN	0	-0.035	-0.003	32.446	-0.348	-0.348	0.000	0.000	0.000	0.000
176	A	376	ILE	0	-0.024	-0.001	27.787	-0.150	-0.150	0.000	0.000	0.000	0.000
177	A	377	ASP	-1	-0.782	-0.893	25.761	-11.066	-11.066	0.000	0.000	0.000	0.000
178	A	378	VAL	0	-0.030	-0.010	21.606	-0.166	-0.166	0.000	0.000	0.000	0.000
179	A	379	LEU	0	-0.002	0.004	24.972	0.210	0.210	0.000	0.000	0.000	0.000
180	A	380	ILE	0	-0.004	-0.009	20.223	-0.295	-0.295	0.000	0.000	0.000	0.000
181	A	381	ALA	0	-0.003	-0.014	24.092	0.359	0.359	0.000	0.000	0.000	0.000
182	A	382	ASP	-1	-0.850	-0.918	24.861	-12.665	-12.665	0.000	0.000	0.000	0.000
183	A	383	THR	0	-0.022	-0.035	25.685	0.521	0.521	0.000	0.000	0.000	0.000
184	A	384	ALA	0	0.011	0.007	27.078	-0.226	-0.226	0.000	0.000	0.000	0.000
185	A	385	GLY	0	0.032	0.015	26.650	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	386	ARG	1	0.923	0.955	27.663	9.369	9.369	0.000	0.000	0.000	0.000
187	A	387	LEU	0	0.069	0.026	25.999	0.308	0.308	0.000	0.000	0.000	0.000
188	A	388	GLN	0	-0.058	-0.044	29.972	0.235	0.235	0.000	0.000	0.000	0.000
189	A	389	ASN	0	-0.011	0.006	33.583	0.349	0.349	0.000	0.000	0.000	0.000
190	A	390	LYS	1	1.017	1.007	31.341	9.960	9.960	0.000	0.000	0.000	0.000
191	A	391	SER	0	0.090	0.024	33.381	-0.216	-0.216	0.000	0.000	0.000	0.000
192	A	392	HIS	0	-0.004	0.024	35.563	0.160	0.160	0.000	0.000	0.000	0.000
193	A	393	LEU	0	0.003	0.012	28.300	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	394	MET	0	-0.017	-0.002	32.072	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	395	GLU	-1	-0.912	-0.971	33.064	-8.230	-8.230	0.000	0.000	0.000	0.000
196	A	396	GLU	-1	-0.968	-0.972	33.218	-8.755	-8.755	0.000	0.000	0.000	0.000
197	A	397	LEU	0	0.026	-0.011	27.840	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	398	LYS	1	0.975	1.004	31.673	8.621	8.621	0.000	0.000	0.000	0.000
199	A	399	LYS	1	0.845	0.920	33.970	8.162	8.162	0.000	0.000	0.000	0.000
200	A	400	ILE	0	0.024	-0.001	30.550	0.111	0.111	0.000	0.000	0.000	0.000
201	A	401	VAL	0	0.015	0.011	29.613	0.062	0.062	0.000	0.000	0.000	0.000
202	A	402	ARG	1	0.940	0.974	32.335	7.986	7.986	0.000	0.000	0.000	0.000
203	A	403	VAL	0	-0.077	-0.051	35.998	0.226	0.226	0.000	0.000	0.000	0.000
204	A	404	MET	0	0.027	0.026	28.618	0.074	0.074	0.000	0.000	0.000	0.000
205	A	405	LYS	1	0.877	0.944	31.841	9.673	9.673	0.000	0.000	0.000	0.000
206	A	406	LYS	1	0.854	0.941	36.231	7.777	7.777	0.000	0.000	0.000	0.000
207	A	407	LEU	0	-0.031	-0.011	36.004	0.168	0.168	0.000	0.000	0.000	0.000
208	A	408	ASP	-1	-0.806	-0.918	32.452	-9.486	-9.486	0.000	0.000	0.000	0.000
209	A	409	VAL	0	-0.049	-0.022	34.151	-0.107	-0.107	0.000	0.000	0.000	0.000
210	A	410	GLU	-1	-0.911	-0.957	30.014	-10.025	-10.025	0.000	0.000	0.000	0.000
211	A	411	ALA	0	-0.031	0.046	29.156	-0.380	-0.380	0.000	0.000	0.000	0.000
212	A	412	PRO	0	-0.063	-0.077	26.237	0.438	0.438	0.000	0.000	0.000	0.000
213	A	413	HIS	0	0.097	0.048	24.913	-0.245	-0.245	0.000	0.000	0.000	0.000
214	A	414	GLU	-1	-0.790	-0.888	18.986	-16.078	-16.078	0.000	0.000	0.000	0.000
215	A	415	VAL	0	-0.052	-0.004	22.372	0.362	0.362	0.000	0.000	0.000	0.000
216	A	416	MET	0	0.056	0.057	15.862	-0.747	-0.747	0.000	0.000	0.000	0.000
217	A	417	LEU	0	0.007	0.021	18.599	0.564	0.564	0.000	0.000	0.000	0.000
218	A	418	THR	0	-0.050	-0.024	15.685	-1.183	-1.183	0.000	0.000	0.000	0.000
219	A	419	ILE	0	-0.041	-0.031	15.236	1.200	1.200	0.000	0.000	0.000	0.000
220	A	420	ASP	-1	-0.790	-0.880	14.840	-20.434	-20.434	0.000	0.000	0.000	0.000
221	A	421	ALA	0	0.069	0.036	11.997	0.938	0.938	0.000	0.000	0.000	0.000
222	A	422	SER	0	-0.111	-0.066	14.032	0.851	0.851	0.000	0.000	0.000	0.000
223	A	423	THR	0	-0.087	-0.042	15.765	1.245	1.245	0.000	0.000	0.000	0.000
224	A	424	GLY	0	0.097	0.043	17.307	0.974	0.974	0.000	0.000	0.000	0.000
225	A	425	GLN	0	0.043	0.007	18.362	0.000	0.000	0.000	0.000	0.000	0.000
226	A	426	ASN	0	-0.056	-0.021	21.510	0.974	0.974	0.000	0.000	0.000	0.000
227	A	427	ALA	0	0.004	0.012	17.283	0.414	0.414	0.000	0.000	0.000	0.000
228	A	428	VAL	0	0.057	0.027	18.755	0.172	0.172	0.000	0.000	0.000	0.000
229	A	429	SER	0	-0.035	-0.014	20.609	0.624	0.624	0.000	0.000	0.000	0.000
230	A	430	GLN	0	-0.027	-0.029	21.088	0.664	0.664	0.000	0.000	0.000	0.000
231	A	431	ALA	0	0.037	0.021	19.524	0.377	0.377	0.000	0.000	0.000	0.000
232	A	432	LYS	1	0.958	0.988	21.606	12.485	12.485	0.000	0.000	0.000	0.000
233	A	433	LEU	0	-0.022	-0.027	24.653	0.527	0.527	0.000	0.000	0.000	0.000
234	A	434	PHE	0	-0.025	-0.035	23.451	0.426	0.426	0.000	0.000	0.000	0.000
235	A	435	HIS	0	0.011	0.018	23.605	0.151	0.151	0.000	0.000	0.000	0.000
236	A	436	GLU	-1	-0.930	-0.952	25.208	-10.297	-10.297	0.000	0.000	0.000	0.000
237	A	437	ALA	0	-0.093	-0.029	28.183	0.439	0.439	0.000	0.000	0.000	0.000
238	A	438	VAL	0	-0.041	-0.044	25.792	0.365	0.365	0.000	0.000	0.000	0.000
239	A	439	GLY	0	0.033	0.020	26.626	-0.164	-0.164	0.000	0.000	0.000	0.000
240	A	440	LEU	0	-0.051	-0.029	20.933	-0.155	-0.155	0.000	0.000	0.000	0.000
241	A	441	THR	0	0.023	0.004	20.862	0.257	0.257	0.000	0.000	0.000	0.000
242	A	442	GLY	0	0.031	0.018	17.124	-0.485	-0.485	0.000	0.000	0.000	0.000
243	A	443	ILE	0	-0.032	-0.012	14.117	0.626	0.626	0.000	0.000	0.000	0.000
244	A	444	THR	0	-0.019	-0.035	11.934	-1.635	-1.635	0.000	0.000	0.000	0.000
245	A	445	LEU	0	0.006	0.007	10.306	1.355	1.355	0.000	0.000	0.000	0.000
246	A	446	THR	0	0.002	-0.002	9.961	-2.858	-2.858	0.000	0.000	0.000	0.000
247	A	447	LYS	1	0.939	0.960	11.233	20.672	20.672	0.000	0.000	0.000	0.000
248	A	448	LEU	0	0.061	0.024	7.175	0.750	0.750	0.000	0.000	0.000	0.000
249	A	449	ASP	-1	-0.956	-0.955	6.774	-31.365	-31.365	0.000	0.000	0.000	0.000
250	A	450	GLY	0	0.009	0.000	8.173	3.046	3.046	0.000	0.000	0.000	0.000
251	A	451	THR	0	-0.036	-0.039	10.329	3.291	3.291	0.000	0.000	0.000	0.000
252	A	452	ALA	0	0.031	0.010	10.629	-1.992	-1.992	0.000	0.000	0.000	0.000
253	A	453	LYS	1	0.939	0.984	12.391	16.664	16.664	0.000	0.000	0.000	0.000
254	A	454	GLY	0	0.040	0.006	9.980	0.144	0.144	0.000	0.000	0.000	0.000
255	A	455	GLY	0	0.058	0.010	11.000	-1.438	-1.438	0.000	0.000	0.000	0.000
256	A	456	VAL	0	0.004	0.013	13.117	0.739	0.739	0.000	0.000	0.000	0.000
257	A	457	ILE	0	-0.055	-0.025	9.027	1.035	1.035	0.000	0.000	0.000	0.000
258	A	458	PHE	0	0.046	0.006	9.666	0.281	0.281	0.000	0.000	0.000	0.000
259	A	459	SER	0	-0.009	0.020	13.930	1.481	1.481	0.000	0.000	0.000	0.000
260	A	460	VAL	0	-0.077	-0.060	14.159	0.978	0.978	0.000	0.000	0.000	0.000
261	A	461	ALA	0	0.004	0.018	13.665	0.548	0.548	0.000	0.000	0.000	0.000
262	A	462	ASP	-1	-0.829	-0.931	15.790	-14.176	-14.176	0.000	0.000	0.000	0.000
263	A	463	GLN	0	-0.042	-0.013	18.479	1.413	1.413	0.000	0.000	0.000	0.000
264	A	464	PHE	0	-0.081	-0.045	18.940	0.847	0.847	0.000	0.000	0.000	0.000
265	A	465	GLY	0	0.037	0.030	18.753	0.564	0.564	0.000	0.000	0.000	0.000
266	A	466	ILE	0	-0.054	-0.016	17.877	0.007	0.007	0.000	0.000	0.000	0.000
267	A	467	PRO	0	0.010	0.014	15.388	-1.040	-1.040	0.000	0.000	0.000	0.000
268	A	468	ILE	0	0.006	0.012	10.113	0.274	0.274	0.000	0.000	0.000	0.000
269	A	469	ARG	1	0.829	0.904	11.395	16.160	16.160	0.000	0.000	0.000	0.000
270	A	470	TYR	0	-0.003	-0.010	9.359	-1.677	-1.677	0.000	0.000	0.000	0.000
271	A	471	ILE	0	0.027	0.016	4.229	0.774	0.867	0.000	-0.008	-0.086	0.000
272	A	472	GLY	0	-0.047	-0.030	6.785	-1.381	-1.381	0.000	0.000	0.000	0.000
273	A	473	VAL	0	-0.076	-0.040	2.978	-2.515	-1.665	0.097	-0.261	-0.687	0.000
274	A	474	GLY	0	0.118	0.051	5.892	-1.716	-1.716	0.000	0.000	0.000	0.000
275	A	475	GLU	-1	-0.944	-0.998	8.643	-20.569	-20.569	0.000	0.000	0.000	0.000
276	A	476	ARG	1	0.867	0.949	10.622	24.029	24.029	0.000	0.000	0.000	0.000
277	A	477	ILE	0	0.023	0.004	11.081	-1.091	-1.091	0.000	0.000	0.000	0.000
278	A	478	GLU	-1	-0.850	-0.943	9.419	-24.451	-24.451	0.000	0.000	0.000	0.000
279	A	479	ASP	-1	-0.892	-0.943	6.693	-38.210	-38.210	0.000	0.000	0.000	0.000
280	A	480	LEU	0	-0.073	-0.003	6.840	-2.864	-2.864	0.000	0.000	0.000	0.000
281	A	481	ARG	1	0.968	0.975	3.454	42.723	42.991	0.002	-0.037	-0.233	0.000
282	A	482	PRO	0	0.010	0.009	6.642	-0.059	-0.059	0.000	0.000	0.000	0.000
283	A	483	PHE	0	-0.039	-0.043	6.081	-5.889	-5.889	0.000	0.000	0.000	0.000
284	A	484	LYS	1	0.983	1.020	5.843	39.458	39.458	0.000	0.000	0.000	0.000
285	A	485	ALA	0	0.025	0.024	5.994	-6.522	-6.522	0.000	0.000	0.000	0.000
286	A	486	ASP	-1	-0.847	-0.933	6.681	-32.722	-32.722	0.000	0.000	0.000	0.000
287	A	487	ASP	-1	-0.898	-0.945	3.971	-44.157	-43.994	0.000	-0.048	-0.115	0.000
288	A	488	PHE	0	-0.092	-0.045	2.388	-25.027	-21.188	0.670	-2.303	-2.206	-0.026
289	A	489	ILE	0	0.070	0.021	3.379	-0.669	-0.438	0.001	-0.001	-0.231	-0.001
290	A	490	GLU	-1	-0.916	-0.954	5.315	-28.512	-28.512	0.000	0.000	0.000	0.000
291	A	491	ALA	0	-0.043	-0.033	1.721	0.715	-15.127	28.037	-8.248	-3.946	-0.014
292	A	492	LEU	0	-0.061	-0.022	3.311	3.606	4.454	-0.001	-0.301	-0.546	-0.002
293	A	493	PHE	0	0.027	-0.010	5.655	4.475	4.475	0.000	0.000	0.000	0.000
294	A	494	ALA	0	-0.047	0.052	5.468	3.545	3.545	0.000	0.000	0.000	0.000
295	A	495	ARG	0	0.061	0.038	7.021	-7.572	-7.572	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:201:ARG )