FMO DATABASE

FMODB ID: 7G94K

Calculation Name: 1FTS-A-Xray372

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: 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	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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4007158.072171
FMO2-HF: Nuclear repulsion	3895536.684815
FMO2-HF: Total energy	-111621.387356
FMO2-MP2: Total energy	-111950.953356

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.
-176.359	-171.192	28.688	-15.826	-18.029	-0.157

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 : 0.868 / q_NPA : 0.906

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	0.032	0.015	2.620	1.355	5.062	0.516	-1.305	-2.918	-0.002
4	A	204	LEU	0	-0.018	-0.019	2.935	3.090	4.228	0.109	-0.360	-0.887	0.001
5	A	205	LYS	1	0.923	0.977	5.386	20.587	20.704	-0.001	-0.005	-0.111	0.000
6	A	206	THR	0	0.030	0.013	7.938	1.908	1.908	0.000	0.000	0.000	0.000
7	A	207	LYS	1	0.765	0.891	4.233	33.204	33.433	-0.001	-0.030	-0.199	0.000
8	A	208	GLU	-1	-0.951	-0.967	8.290	-17.909	-17.909	0.000	0.000	0.000	0.000
9	A	209	ASN	0	0.003	0.002	11.664	1.706	1.706	0.000	0.000	0.000	0.000
10	A	210	LEU	0	-0.008	0.021	10.595	0.610	0.610	0.000	0.000	0.000	0.000
11	A	211	GLY	0	0.043	0.011	9.946	-1.335	-1.335	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.043	-0.031	8.303	0.863	0.863	0.000	0.000	0.000	0.000
13	A	213	GLY	0	0.034	0.029	10.474	1.395	1.395	0.000	0.000	0.000	0.000
14	A	214	PHE	0	0.016	0.005	12.758	0.864	0.864	0.000	0.000	0.000	0.000
15	A	215	ILE	0	-0.026	-0.002	12.625	1.017	1.017	0.000	0.000	0.000	0.000
16	A	216	SER	0	-0.042	-0.045	15.073	0.875	0.875	0.000	0.000	0.000	0.000
17	A	217	LEU	0	0.023	0.050	17.254	0.606	0.606	0.000	0.000	0.000	0.000
18	A	218	PHE	0	0.035	0.001	18.247	0.576	0.576	0.000	0.000	0.000	0.000
19	A	219	ARG	1	0.822	0.916	16.788	14.722	14.722	0.000	0.000	0.000	0.000
20	A	220	GLY	0	-0.022	-0.006	21.781	0.421	0.421	0.000	0.000	0.000	0.000
21	A	221	LYS	1	0.745	0.869	23.124	12.454	12.454	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.787	0.877	26.121	9.495	9.495	0.000	0.000	0.000	0.000
23	A	223	ILE	0	-0.011	-0.013	25.915	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	224	ASP	-1	-0.839	-0.924	28.420	-9.491	-9.491	0.000	0.000	0.000	0.000
25	A	225	ASP	-1	-0.877	-0.942	28.877	-9.786	-9.786	0.000	0.000	0.000	0.000
26	A	226	ASP	-1	-0.898	-0.932	29.208	-9.633	-9.633	0.000	0.000	0.000	0.000
27	A	227	LEU	0	-0.052	-0.015	23.588	-0.417	-0.417	0.000	0.000	0.000	0.000
28	A	228	PHE	0	-0.023	-0.034	24.499	-0.611	-0.611	0.000	0.000	0.000	0.000
29	A	229	GLU	-1	-0.903	-0.945	24.924	-10.853	-10.853	0.000	0.000	0.000	0.000
30	A	230	GLU	-1	-0.789	-0.883	23.148	-12.246	-12.246	0.000	0.000	0.000	0.000
31	A	231	LEU	0	-0.059	-0.035	18.512	-0.678	-0.678	0.000	0.000	0.000	0.000
32	A	232	GLU	-1	-0.864	-0.950	20.617	-12.887	-12.887	0.000	0.000	0.000	0.000
33	A	233	GLU	-1	-0.911	-0.956	22.235	-11.794	-11.794	0.000	0.000	0.000	0.000
34	A	234	GLN	0	-0.077	-0.044	15.543	0.094	0.094	0.000	0.000	0.000	0.000
35	A	235	LEU	0	-0.022	-0.025	16.293	-1.132	-1.132	0.000	0.000	0.000	0.000
36	A	236	LEU	0	-0.013	-0.005	18.170	-0.571	-0.571	0.000	0.000	0.000	0.000
37	A	237	ILE	0	0.007	0.013	17.774	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	238	ALA	0	-0.028	-0.015	14.236	-0.286	-0.286	0.000	0.000	0.000	0.000
39	A	239	ASP	-1	-0.832	-0.922	15.528	-16.317	-16.317	0.000	0.000	0.000	0.000
40	A	240	VAL	0	0.024	0.021	15.431	-0.415	-0.415	0.000	0.000	0.000	0.000
41	A	241	GLY	0	0.014	0.030	17.770	0.267	0.267	0.000	0.000	0.000	0.000
42	A	242	VAL	0	0.037	0.022	21.527	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	243	GLU	-1	-0.863	-0.918	24.641	-11.524	-11.524	0.000	0.000	0.000	0.000
44	A	244	THR	0	0.000	-0.014	18.637	0.114	0.114	0.000	0.000	0.000	0.000
45	A	245	THR	0	-0.059	-0.035	20.842	-0.561	-0.561	0.000	0.000	0.000	0.000
46	A	246	ARG	1	0.963	0.966	21.736	11.303	11.303	0.000	0.000	0.000	0.000
47	A	247	LYS	1	0.749	0.866	20.445	15.290	15.290	0.000	0.000	0.000	0.000
48	A	248	ILE	0	0.033	0.020	17.738	0.098	0.098	0.000	0.000	0.000	0.000
49	A	249	ILE	0	0.030	0.022	21.698	0.069	0.069	0.000	0.000	0.000	0.000
50	A	250	THR	0	-0.061	-0.023	24.138	0.481	0.481	0.000	0.000	0.000	0.000
51	A	251	ASN	0	-0.003	-0.021	23.528	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	252	LEU	0	0.012	0.017	20.836	0.034	0.034	0.000	0.000	0.000	0.000
53	A	253	THR	0	0.020	0.004	23.849	0.293	0.293	0.000	0.000	0.000	0.000
54	A	254	GLU	-1	-0.868	-0.901	27.364	-10.593	-10.593	0.000	0.000	0.000	0.000
55	A	255	GLY	0	-0.025	-0.012	24.722	0.236	0.236	0.000	0.000	0.000	0.000
56	A	256	ALA	0	0.019	0.000	25.791	0.099	0.099	0.000	0.000	0.000	0.000
57	A	257	SER	0	-0.025	-0.024	26.968	0.361	0.361	0.000	0.000	0.000	0.000
58	A	258	ARG	1	0.820	0.875	28.872	10.895	10.895	0.000	0.000	0.000	0.000
59	A	259	LYS	1	0.822	0.922	22.767	13.378	13.378	0.000	0.000	0.000	0.000
60	A	260	GLN	0	-0.086	-0.039	28.960	0.035	0.035	0.000	0.000	0.000	0.000
61	A	261	LEU	0	-0.018	0.013	25.036	0.128	0.128	0.000	0.000	0.000	0.000
62	A	262	ARG	1	0.940	0.956	28.550	9.227	9.227	0.000	0.000	0.000	0.000
63	A	263	ASP	-1	-0.804	-0.901	24.571	-12.155	-12.155	0.000	0.000	0.000	0.000
64	A	264	ALA	0	0.052	0.029	23.762	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	265	GLU	-1	-0.823	-0.905	19.676	-14.469	-14.469	0.000	0.000	0.000	0.000
66	A	266	ALA	0	-0.013	-0.023	19.875	-0.896	-0.896	0.000	0.000	0.000	0.000
67	A	267	LEU	0	0.007	0.003	20.476	-0.476	-0.476	0.000	0.000	0.000	0.000
68	A	268	TYR	0	-0.067	-0.046	11.293	-0.524	-0.524	0.000	0.000	0.000	0.000
69	A	269	GLY	0	-0.009	-0.011	15.690	-1.192	-1.192	0.000	0.000	0.000	0.000
70	A	270	LEU	0	0.008	-0.004	17.001	-0.390	-0.390	0.000	0.000	0.000	0.000
71	A	271	LEU	0	0.038	0.015	15.337	-0.155	-0.155	0.000	0.000	0.000	0.000
72	A	272	LYS	1	0.803	0.888	9.815	26.370	26.370	0.000	0.000	0.000	0.000
73	A	273	GLU	-1	-0.899	-0.942	13.837	-15.567	-15.567	0.000	0.000	0.000	0.000
74	A	274	GLU	-1	-0.776	-0.891	16.275	-16.258	-16.258	0.000	0.000	0.000	0.000
75	A	275	MET	0	-0.038	-0.020	12.890	-0.807	-0.807	0.000	0.000	0.000	0.000
76	A	276	GLY	0	0.014	0.004	11.827	-1.591	-1.591	0.000	0.000	0.000	0.000
77	A	277	GLU	-1	-0.803	-0.891	12.856	-16.398	-16.398	0.000	0.000	0.000	0.000
78	A	278	ILE	0	-0.078	-0.031	15.362	0.100	0.100	0.000	0.000	0.000	0.000
79	A	279	LEU	0	-0.019	-0.017	9.903	-0.150	-0.150	0.000	0.000	0.000	0.000
80	A	280	ALA	0	0.026	0.006	13.108	-0.367	-0.367	0.000	0.000	0.000	0.000
81	A	281	LYS	1	0.759	0.871	13.938	16.643	16.643	0.000	0.000	0.000	0.000
82	A	282	VAL	0	-0.025	0.007	13.441	0.854	0.854	0.000	0.000	0.000	0.000
83	A	283	ASP	-1	-0.815	-0.901	10.426	-29.509	-29.509	0.000	0.000	0.000	0.000
84	A	284	GLU	-1	-0.852	-0.892	13.135	-15.498	-15.498	0.000	0.000	0.000	0.000
85	A	285	PRO	0	0.003	-0.005	11.312	0.073	0.073	0.000	0.000	0.000	0.000
86	A	286	LEU	0	-0.040	-0.008	13.330	1.361	1.361	0.000	0.000	0.000	0.000
87	A	287	ASN	0	-0.040	-0.045	15.601	-0.562	-0.562	0.000	0.000	0.000	0.000
88	A	288	VAL	0	-0.014	-0.017	18.395	0.434	0.434	0.000	0.000	0.000	0.000
89	A	289	GLU	-1	-0.891	-0.919	21.200	-13.673	-13.673	0.000	0.000	0.000	0.000
90	A	290	GLY	0	0.001	-0.008	23.542	0.126	0.126	0.000	0.000	0.000	0.000
91	A	291	LYS	1	0.754	0.876	26.415	10.948	10.948	0.000	0.000	0.000	0.000
92	A	292	ALA	0	0.063	0.050	28.261	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	293	PRO	0	-0.036	-0.008	27.545	0.446	0.446	0.000	0.000	0.000	0.000
94	A	294	PHE	0	0.051	0.009	21.747	0.192	0.192	0.000	0.000	0.000	0.000
95	A	295	VAL	0	-0.031	-0.029	25.190	-0.145	-0.145	0.000	0.000	0.000	0.000
96	A	296	ILE	0	0.007	0.002	19.383	-0.174	-0.174	0.000	0.000	0.000	0.000
97	A	297	LEU	0	-0.009	-0.013	23.265	0.252	0.252	0.000	0.000	0.000	0.000
98	A	298	MET	0	-0.010	0.008	17.758	-0.495	-0.495	0.000	0.000	0.000	0.000
99	A	299	VAL	0	-0.003	0.016	21.967	0.694	0.694	0.000	0.000	0.000	0.000
100	A	300	GLY	0	0.084	0.029	21.471	-0.829	-0.829	0.000	0.000	0.000	0.000
101	A	301	VAL	0	-0.026	-0.011	22.877	0.616	0.616	0.000	0.000	0.000	0.000
102	A	302	ASN	0	-0.026	-0.026	23.610	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	303	GLY	0	-0.018	-0.004	23.610	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	304	VAL	0	-0.014	-0.002	18.759	-0.374	-0.374	0.000	0.000	0.000	0.000
105	A	305	GLY	0	0.084	0.037	17.690	-0.955	-0.955	0.000	0.000	0.000	0.000
106	A	306	LYS	1	0.787	0.906	18.740	12.279	12.279	0.000	0.000	0.000	0.000
107	A	307	THR	0	0.024	0.008	19.820	-0.257	-0.257	0.000	0.000	0.000	0.000
108	A	308	THR	0	0.018	0.012	16.726	0.368	0.368	0.000	0.000	0.000	0.000
109	A	309	THR	0	0.003	-0.001	14.682	-0.755	-0.755	0.000	0.000	0.000	0.000
110	A	310	ILE	0	0.019	0.016	16.616	-0.359	-0.359	0.000	0.000	0.000	0.000
111	A	311	GLY	0	0.025	0.019	19.414	0.081	0.081	0.000	0.000	0.000	0.000
112	A	312	LYS	1	0.815	0.904	12.258	22.344	22.344	0.000	0.000	0.000	0.000
113	A	313	LEU	0	0.036	0.022	14.778	-0.295	-0.295	0.000	0.000	0.000	0.000
114	A	314	ALA	0	0.040	0.018	16.163	0.189	0.189	0.000	0.000	0.000	0.000
115	A	315	ARG	1	0.891	0.938	17.530	15.132	15.132	0.000	0.000	0.000	0.000
116	A	316	GLN	0	-0.041	-0.040	10.444	0.228	0.228	0.000	0.000	0.000	0.000
117	A	317	PHE	0	0.002	0.000	15.806	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.790	-0.911	18.877	-12.198	-12.198	0.000	0.000	0.000	0.000
119	A	319	GLN	0	-0.096	-0.041	14.400	0.337	0.337	0.000	0.000	0.000	0.000
120	A	320	GLN	0	-0.054	-0.022	15.509	0.340	0.340	0.000	0.000	0.000	0.000
121	A	321	GLY	0	-0.022	-0.003	19.264	0.384	0.384	0.000	0.000	0.000	0.000
122	A	322	LYS	1	0.866	0.940	19.201	15.590	15.590	0.000	0.000	0.000	0.000
123	A	323	SER	0	0.010	-0.014	23.058	-0.278	-0.278	0.000	0.000	0.000	0.000
124	A	324	VAL	0	-0.034	-0.024	21.603	-0.121	-0.121	0.000	0.000	0.000	0.000
125	A	325	MET	0	-0.044	-0.007	25.016	0.542	0.542	0.000	0.000	0.000	0.000
126	A	326	LEU	0	-0.025	-0.005	23.157	-0.345	-0.345	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.038	0.012	26.985	0.495	0.495	0.000	0.000	0.000	0.000
128	A	328	ALA	0	-0.007	-0.008	28.173	-0.342	-0.342	0.000	0.000	0.000	0.000
129	A	329	GLY	0	0.067	0.029	29.275	0.354	0.354	0.000	0.000	0.000	0.000
130	A	330	ASP	-1	-0.802	-0.884	27.573	-10.803	-10.803	0.000	0.000	0.000	0.000
131	A	331	THR	0	-0.003	-0.011	30.190	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	332	PHE	0	0.049	0.036	33.719	0.208	0.208	0.000	0.000	0.000	0.000
133	A	333	ARG	1	0.763	0.884	24.641	11.886	11.886	0.000	0.000	0.000	0.000
134	A	334	ALA	0	0.056	0.011	31.071	-0.279	-0.279	0.000	0.000	0.000	0.000
135	A	335	ALA	0	0.021	0.007	30.474	-0.065	-0.065	0.000	0.000	0.000	0.000
136	A	336	ALA	0	-0.033	-0.019	26.912	-0.275	-0.275	0.000	0.000	0.000	0.000
137	A	337	VAL	0	0.014	0.012	28.134	-0.259	-0.259	0.000	0.000	0.000	0.000
138	A	338	GLU	-1	-0.890	-0.940	30.632	-9.415	-9.415	0.000	0.000	0.000	0.000
139	A	339	GLN	0	-0.043	-0.023	23.781	-0.421	-0.421	0.000	0.000	0.000	0.000
140	A	340	LEU	0	0.007	-0.010	24.508	-0.249	-0.249	0.000	0.000	0.000	0.000
141	A	341	GLN	0	0.023	0.010	27.128	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	342	VAL	0	0.028	0.020	28.607	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	343	TRP	0	-0.011	0.003	20.220	0.031	0.031	0.000	0.000	0.000	0.000
144	A	344	GLY	0	0.041	0.021	26.184	-0.210	-0.210	0.000	0.000	0.000	0.000
145	A	345	GLN	0	0.031	0.016	27.111	0.029	0.029	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.889	0.951	26.198	11.214	11.214	0.000	0.000	0.000	0.000
147	A	347	ASN	0	-0.087	-0.060	23.165	-0.623	-0.623	0.000	0.000	0.000	0.000
148	A	348	ASN	0	-0.043	-0.015	26.253	0.041	0.041	0.000	0.000	0.000	0.000
149	A	349	ILE	0	0.004	0.032	22.914	0.110	0.110	0.000	0.000	0.000	0.000
150	A	350	PRO	0	-0.022	-0.010	27.374	0.240	0.240	0.000	0.000	0.000	0.000
151	A	351	VAL	0	-0.011	-0.012	28.073	-0.329	-0.329	0.000	0.000	0.000	0.000
152	A	352	ILE	0	-0.041	-0.010	30.441	0.400	0.400	0.000	0.000	0.000	0.000
153	A	353	ALA	0	0.023	0.000	32.009	-0.273	-0.273	0.000	0.000	0.000	0.000
154	A	354	GLN	0	-0.046	-0.031	34.214	0.332	0.332	0.000	0.000	0.000	0.000
155	A	355	HIS	0	0.044	0.021	37.141	-0.173	-0.173	0.000	0.000	0.000	0.000
156	A	356	THR	0	0.006	0.001	36.629	-0.096	-0.096	0.000	0.000	0.000	0.000
157	A	357	GLY	0	-0.015	-0.023	36.958	0.207	0.207	0.000	0.000	0.000	0.000
158	A	358	ALA	0	-0.026	0.000	37.983	0.160	0.160	0.000	0.000	0.000	0.000
159	A	359	ASP	-1	-0.768	-0.854	37.334	-8.457	-8.457	0.000	0.000	0.000	0.000
160	A	360	SER	0	0.014	-0.011	32.103	-0.092	-0.092	0.000	0.000	0.000	0.000
161	A	361	ALA	0	-0.011	-0.010	33.993	-0.179	-0.179	0.000	0.000	0.000	0.000
162	A	362	SER	0	-0.014	-0.032	35.639	0.009	0.009	0.000	0.000	0.000	0.000
163	A	363	VAL	0	-0.003	0.008	33.028	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	364	ILE	0	-0.003	-0.008	29.922	-0.157	-0.157	0.000	0.000	0.000	0.000
165	A	365	PHE	0	-0.021	-0.006	32.826	-0.104	-0.104	0.000	0.000	0.000	0.000
166	A	366	ASP	-1	-0.820	-0.926	35.693	-8.006	-8.006	0.000	0.000	0.000	0.000
167	A	367	ALA	0	-0.039	-0.020	31.341	0.011	0.011	0.000	0.000	0.000	0.000
168	A	368	ILE	0	0.037	0.015	30.684	-0.132	-0.132	0.000	0.000	0.000	0.000
169	A	369	GLN	0	-0.027	-0.004	32.870	0.164	0.164	0.000	0.000	0.000	0.000
170	A	370	ALA	0	-0.042	-0.026	34.375	0.092	0.092	0.000	0.000	0.000	0.000
171	A	371	ALA	0	0.030	-0.009	30.438	0.028	0.028	0.000	0.000	0.000	0.000
172	A	372	LYS	1	0.774	0.875	32.390	9.360	9.360	0.000	0.000	0.000	0.000
173	A	373	ALA	0	-0.025	-0.007	34.522	0.089	0.089	0.000	0.000	0.000	0.000
174	A	374	ARG	1	0.867	0.933	33.954	9.107	9.107	0.000	0.000	0.000	0.000
175	A	375	ASN	0	-0.037	-0.015	31.569	0.050	0.050	0.000	0.000	0.000	0.000
176	A	376	ILE	0	-0.011	0.010	27.576	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	377	ASP	-1	-0.788	-0.863	25.210	-11.390	-11.390	0.000	0.000	0.000	0.000
178	A	378	VAL	0	-0.026	-0.005	21.484	-0.149	-0.149	0.000	0.000	0.000	0.000
179	A	379	LEU	0	-0.022	-0.011	24.819	0.256	0.256	0.000	0.000	0.000	0.000
180	A	380	ILE	0	0.004	0.000	20.118	-0.219	-0.219	0.000	0.000	0.000	0.000
181	A	381	ALA	0	0.015	-0.001	24.178	0.373	0.373	0.000	0.000	0.000	0.000
182	A	382	ASP	-1	-0.747	-0.861	24.621	-12.848	-12.848	0.000	0.000	0.000	0.000
183	A	383	THR	0	-0.037	-0.044	25.747	0.574	0.574	0.000	0.000	0.000	0.000
184	A	384	ALA	0	0.021	-0.003	27.437	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	385	GLY	0	0.033	0.038	26.789	0.083	0.083	0.000	0.000	0.000	0.000
186	A	386	ARG	1	0.916	0.945	27.689	9.221	9.221	0.000	0.000	0.000	0.000
187	A	387	LEU	0	0.064	0.022	26.422	0.288	0.288	0.000	0.000	0.000	0.000
188	A	388	GLN	0	-0.037	-0.026	30.271	0.235	0.235	0.000	0.000	0.000	0.000
189	A	389	ASN	0	-0.007	0.002	34.020	0.277	0.277	0.000	0.000	0.000	0.000
190	A	390	LYS	1	1.025	1.023	31.937	9.764	9.764	0.000	0.000	0.000	0.000
191	A	391	SER	0	0.068	0.030	33.945	-0.130	-0.130	0.000	0.000	0.000	0.000
192	A	392	HIS	0	-0.048	-0.021	35.492	0.155	0.155	0.000	0.000	0.000	0.000
193	A	393	LEU	0	-0.017	-0.005	28.714	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	394	MET	0	0.001	0.015	32.350	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	395	GLU	-1	-0.819	-0.902	33.424	-8.311	-8.311	0.000	0.000	0.000	0.000
196	A	396	GLU	-1	-0.858	-0.914	33.727	-8.543	-8.543	0.000	0.000	0.000	0.000
197	A	397	LEU	0	0.018	0.007	28.258	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	398	LYS	1	0.860	0.924	31.875	8.382	8.382	0.000	0.000	0.000	0.000
199	A	399	LYS	1	0.764	0.860	34.150	8.518	8.518	0.000	0.000	0.000	0.000
200	A	400	ILE	0	0.018	0.000	30.771	0.146	0.146	0.000	0.000	0.000	0.000
201	A	401	VAL	0	0.040	0.019	29.832	0.064	0.064	0.000	0.000	0.000	0.000
202	A	402	ARG	1	0.927	0.973	32.554	7.894	7.894	0.000	0.000	0.000	0.000
203	A	403	VAL	0	-0.050	-0.031	36.248	0.198	0.198	0.000	0.000	0.000	0.000
204	A	404	MET	0	0.023	0.016	28.718	0.089	0.089	0.000	0.000	0.000	0.000
205	A	405	LYS	1	0.845	0.921	32.440	9.622	9.622	0.000	0.000	0.000	0.000
206	A	406	LYS	1	0.881	0.951	36.730	7.851	7.851	0.000	0.000	0.000	0.000
207	A	407	LEU	0	-0.038	-0.008	35.785	0.169	0.169	0.000	0.000	0.000	0.000
208	A	408	ASP	-1	-0.793	-0.900	32.435	-9.764	-9.764	0.000	0.000	0.000	0.000
209	A	409	VAL	0	-0.003	-0.010	34.291	-0.063	-0.063	0.000	0.000	0.000	0.000
210	A	410	GLU	-1	-0.812	-0.880	29.770	-10.367	-10.367	0.000	0.000	0.000	0.000
211	A	411	ALA	0	-0.016	0.037	29.132	-0.291	-0.291	0.000	0.000	0.000	0.000
212	A	412	PRO	0	-0.070	-0.054	26.220	0.479	0.479	0.000	0.000	0.000	0.000
213	A	413	HIS	0	0.065	0.023	25.018	-0.266	-0.266	0.000	0.000	0.000	0.000
214	A	414	GLU	-1	-0.736	-0.817	18.534	-16.513	-16.513	0.000	0.000	0.000	0.000
215	A	415	VAL	0	-0.047	-0.020	22.801	0.454	0.454	0.000	0.000	0.000	0.000
216	A	416	MET	0	0.038	0.050	15.805	-0.668	-0.668	0.000	0.000	0.000	0.000
217	A	417	LEU	0	0.027	0.016	19.032	0.444	0.444	0.000	0.000	0.000	0.000
218	A	418	THR	0	-0.070	-0.038	16.114	-1.236	-1.236	0.000	0.000	0.000	0.000
219	A	419	ILE	0	-0.042	-0.028	15.980	1.184	1.184	0.000	0.000	0.000	0.000
220	A	420	ASP	-1	-0.778	-0.851	15.302	-19.735	-19.735	0.000	0.000	0.000	0.000
221	A	421	ALA	0	0.065	0.028	12.270	1.030	1.030	0.000	0.000	0.000	0.000
222	A	422	SER	0	-0.098	-0.069	14.387	0.528	0.528	0.000	0.000	0.000	0.000
223	A	423	THR	0	-0.086	-0.055	15.528	1.098	1.098	0.000	0.000	0.000	0.000
224	A	424	GLY	0	0.065	0.037	17.187	0.847	0.847	0.000	0.000	0.000	0.000
225	A	425	GLN	0	-0.003	-0.027	18.294	0.439	0.439	0.000	0.000	0.000	0.000
226	A	426	ASN	0	-0.065	-0.021	21.649	0.836	0.836	0.000	0.000	0.000	0.000
227	A	427	ALA	0	0.047	0.043	17.985	0.441	0.441	0.000	0.000	0.000	0.000
228	A	428	VAL	0	0.056	0.025	19.556	0.048	0.048	0.000	0.000	0.000	0.000
229	A	429	SER	0	-0.072	-0.042	21.408	0.626	0.626	0.000	0.000	0.000	0.000
230	A	430	GLN	0	-0.031	-0.037	21.200	0.626	0.626	0.000	0.000	0.000	0.000
231	A	431	ALA	0	0.026	0.007	20.079	0.312	0.312	0.000	0.000	0.000	0.000
232	A	432	LYS	1	0.918	0.979	22.132	12.060	12.060	0.000	0.000	0.000	0.000
233	A	433	LEU	0	-0.023	-0.023	25.461	0.505	0.505	0.000	0.000	0.000	0.000
234	A	434	PHE	0	-0.009	-0.020	23.935	0.408	0.408	0.000	0.000	0.000	0.000
235	A	435	HIS	0	0.029	0.021	24.272	0.123	0.123	0.000	0.000	0.000	0.000
236	A	436	GLU	-1	-0.952	-0.973	26.035	-10.198	-10.198	0.000	0.000	0.000	0.000
237	A	437	ALA	0	-0.064	-0.025	28.874	0.411	0.411	0.000	0.000	0.000	0.000
238	A	438	VAL	0	-0.043	-0.043	26.301	0.359	0.359	0.000	0.000	0.000	0.000
239	A	439	GLY	0	0.036	0.024	27.153	-0.244	-0.244	0.000	0.000	0.000	0.000
240	A	440	LEU	0	-0.053	-0.027	21.657	-0.123	-0.123	0.000	0.000	0.000	0.000
241	A	441	THR	0	-0.006	-0.032	21.438	0.271	0.271	0.000	0.000	0.000	0.000
242	A	442	GLY	0	0.038	0.029	17.704	-0.515	-0.515	0.000	0.000	0.000	0.000
243	A	443	ILE	0	-0.038	-0.018	15.373	0.803	0.803	0.000	0.000	0.000	0.000
244	A	444	THR	0	-0.017	-0.020	12.127	-1.779	-1.779	0.000	0.000	0.000	0.000
245	A	445	LEU	0	0.025	0.009	10.987	1.388	1.388	0.000	0.000	0.000	0.000
246	A	446	THR	0	-0.015	-0.019	10.649	-2.543	-2.543	0.000	0.000	0.000	0.000
247	A	447	LYS	1	0.758	0.856	10.788	23.602	23.602	0.000	0.000	0.000	0.000
248	A	448	LEU	0	0.066	0.050	7.687	0.860	0.860	0.000	0.000	0.000	0.000
249	A	449	ASP	-1	-0.865	-0.907	6.509	-28.907	-28.907	0.000	0.000	0.000	0.000
250	A	450	GLY	0	0.003	-0.003	7.664	2.460	2.460	0.000	0.000	0.000	0.000
251	A	451	THR	0	-0.007	-0.009	10.201	2.599	2.599	0.000	0.000	0.000	0.000
252	A	452	ALA	0	0.039	0.016	10.553	-1.693	-1.693	0.000	0.000	0.000	0.000
253	A	453	LYS	1	0.816	0.906	12.616	15.519	15.519	0.000	0.000	0.000	0.000
254	A	454	GLY	0	0.052	0.009	10.361	0.182	0.182	0.000	0.000	0.000	0.000
255	A	455	GLY	0	0.050	0.008	11.397	-1.076	-1.076	0.000	0.000	0.000	0.000
256	A	456	VAL	0	0.001	0.009	13.292	0.463	0.463	0.000	0.000	0.000	0.000
257	A	457	ILE	0	-0.049	-0.025	10.228	0.712	0.712	0.000	0.000	0.000	0.000
258	A	458	PHE	0	0.009	-0.005	10.943	0.158	0.158	0.000	0.000	0.000	0.000
259	A	459	SER	0	0.007	-0.006	15.396	1.184	1.184	0.000	0.000	0.000	0.000
260	A	460	VAL	0	-0.081	-0.050	15.519	0.992	0.992	0.000	0.000	0.000	0.000
261	A	461	ALA	0	0.009	0.015	14.875	0.527	0.527	0.000	0.000	0.000	0.000
262	A	462	ASP	-1	-0.779	-0.871	17.012	-14.341	-14.341	0.000	0.000	0.000	0.000
263	A	463	GLN	0	-0.015	0.008	19.886	1.492	1.492	0.000	0.000	0.000	0.000
264	A	464	PHE	0	-0.058	-0.045	20.202	0.847	0.847	0.000	0.000	0.000	0.000
265	A	465	GLY	0	0.017	0.019	19.731	0.484	0.484	0.000	0.000	0.000	0.000
266	A	466	ILE	0	-0.042	-0.015	18.807	-0.114	-0.114	0.000	0.000	0.000	0.000
267	A	467	PRO	0	0.003	0.014	16.028	-0.906	-0.906	0.000	0.000	0.000	0.000
268	A	468	ILE	0	0.009	0.004	10.640	0.268	0.268	0.000	0.000	0.000	0.000
269	A	469	ARG	1	0.713	0.812	11.962	16.312	16.312	0.000	0.000	0.000	0.000
270	A	470	TYR	0	-0.026	-0.026	9.379	-1.179	-1.179	0.000	0.000	0.000	0.000
271	A	471	ILE	0	0.005	0.002	4.751	0.847	0.925	-0.001	-0.002	-0.074	0.000
272	A	472	GLY	0	-0.009	-0.006	6.660	-2.548	-2.548	0.000	0.000	0.000	0.000
273	A	473	VAL	0	-0.045	-0.020	3.426	-0.040	0.344	0.004	-0.067	-0.321	0.000
274	A	474	GLY	0	0.065	0.026	5.824	-3.005	-3.005	0.000	0.000	0.000	0.000
275	A	475	GLU	-1	-0.850	-0.927	8.675	-19.986	-19.986	0.000	0.000	0.000	0.000
276	A	476	ARG	1	0.829	0.926	11.080	23.231	23.231	0.000	0.000	0.000	0.000
277	A	477	ILE	0	0.010	-0.001	12.014	-0.424	-0.424	0.000	0.000	0.000	0.000
278	A	478	GLU	-1	-0.785	-0.920	9.501	-24.200	-24.200	0.000	0.000	0.000	0.000
279	A	479	ASP	-1	-0.838	-0.908	7.030	-35.165	-35.165	0.000	0.000	0.000	0.000
280	A	480	LEU	0	-0.041	0.002	7.158	-2.549	-2.549	0.000	0.000	0.000	0.000
281	A	481	ARG	1	0.908	0.963	3.590	43.287	43.589	0.001	-0.031	-0.272	0.000
282	A	482	PRO	0	0.051	0.023	6.455	0.505	0.505	0.000	0.000	0.000	0.000
283	A	483	PHE	0	-0.038	-0.024	6.522	-7.472	-7.472	0.000	0.000	0.000	0.000
284	A	484	LYS	1	0.889	0.938	4.393	50.307	50.369	-0.001	-0.001	-0.060	0.000
285	A	485	ALA	0	0.016	0.013	6.242	-6.345	-6.345	0.000	0.000	0.000	0.000
286	A	486	ASP	-1	-0.849	-0.917	7.365	-36.671	-36.671	0.000	0.000	0.000	0.000
287	A	487	ASP	-1	-0.859	-0.918	1.836	-132.077	-132.904	16.851	-9.121	-6.903	-0.121
288	A	488	PHE	0	-0.017	-0.011	2.347	-23.299	-21.258	2.492	-1.984	-2.549	-0.026
289	A	489	ILE	0	0.040	0.012	4.385	-0.195	-0.060	-0.001	-0.004	-0.129	0.000
290	A	490	GLU	-1	-0.826	-0.893	5.245	-27.488	-27.488	0.000	0.000	0.000	0.000
291	A	491	ALA	0	-0.016	-0.018	1.853	2.225	-0.530	8.719	-2.691	-3.274	-0.008
292	A	492	LEU	0	0.006	0.012	3.796	5.460	6.016	0.001	-0.225	-0.332	-0.001
293	A	493	PHE	0	0.048	0.020	5.953	4.353	4.353	0.000	0.000	0.000	0.000
294	A	494	ALA	0	-0.021	0.027	6.076	3.422	3.422	0.000	0.000	0.000	0.000
295	A	495	ARG	1	0.971	0.984	7.551	17.091	17.091	0.000	0.000	0.000	0.000

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