FMO DATABASE

FMODB ID: M35ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3996723.599661
FMO2-HF: Nuclear repulsion	3885103.045801
FMO2-HF: Total energy	-111620.553861
FMO2-MP2: Total energy	-111950.149595

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.
-100.288	-95.888	15.66	-8.367	-11.69	-0.04

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 : 0.953 / q_NPA : 0.972

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	0.009	0.001	2.542	1.830	5.594	0.325	-1.270	-2.818	0.001
4	A	204	LEU	0	-0.016	-0.022	2.494	3.091	4.449	0.501	-0.541	-1.319	0.001
5	A	205	LYS	1	0.959	0.998	5.064	21.535	21.666	-0.001	-0.007	-0.122	0.000
6	A	206	THR	0	0.019	0.018	7.738	1.862	1.862	0.000	0.000	0.000	0.000
7	A	207	LYS	1	0.803	0.908	4.144	36.269	36.527	0.000	-0.036	-0.222	0.000
8	A	208	GLU	-1	-0.948	-0.956	8.445	-18.579	-18.579	0.000	0.000	0.000	0.000
9	A	209	ASN	0	0.019	0.006	11.803	1.649	1.649	0.000	0.000	0.000	0.000
10	A	210	LEU	0	0.006	0.031	10.715	0.519	0.519	0.000	0.000	0.000	0.000
11	A	211	GLY	0	0.019	0.002	9.536	-1.504	-1.504	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.036	-0.038	8.109	1.149	1.149	0.000	0.000	0.000	0.000
13	A	213	GLY	0	0.009	0.013	10.419	1.551	1.551	0.000	0.000	0.000	0.000
14	A	214	PHE	0	0.014	0.013	12.688	0.865	0.865	0.000	0.000	0.000	0.000
15	A	215	ILE	0	-0.021	-0.004	12.838	1.203	1.203	0.000	0.000	0.000	0.000
16	A	216	SER	0	-0.044	-0.046	14.987	0.830	0.830	0.000	0.000	0.000	0.000
17	A	217	LEU	0	0.017	0.043	17.438	0.624	0.624	0.000	0.000	0.000	0.000
18	A	218	PHE	0	0.030	-0.005	18.043	0.535	0.535	0.000	0.000	0.000	0.000
19	A	219	ARG	1	0.895	0.956	16.365	15.087	15.087	0.000	0.000	0.000	0.000
20	A	220	GLY	0	-0.044	-0.012	21.794	0.359	0.359	0.000	0.000	0.000	0.000
21	A	221	LYS	1	0.738	0.869	23.248	12.613	12.613	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.812	0.896	26.398	9.457	9.457	0.000	0.000	0.000	0.000
23	A	223	ILE	0	-0.013	-0.014	25.630	-0.156	-0.156	0.000	0.000	0.000	0.000
24	A	224	ASP	-1	-0.841	-0.928	28.711	-9.547	-9.547	0.000	0.000	0.000	0.000
25	A	225	ASP	-1	-0.898	-0.958	29.162	-9.891	-9.891	0.000	0.000	0.000	0.000
26	A	226	ASP	-1	-0.900	-0.939	29.531	-9.739	-9.739	0.000	0.000	0.000	0.000
27	A	227	LEU	0	-0.050	-0.008	23.462	-0.404	-0.404	0.000	0.000	0.000	0.000
28	A	228	PHE	0	-0.020	-0.038	24.772	-0.555	-0.555	0.000	0.000	0.000	0.000
29	A	229	GLU	-1	-0.884	-0.927	25.177	-11.066	-11.066	0.000	0.000	0.000	0.000
30	A	230	GLU	-1	-0.765	-0.869	23.570	-12.364	-12.364	0.000	0.000	0.000	0.000
31	A	231	LEU	0	-0.076	-0.045	18.527	-0.665	-0.665	0.000	0.000	0.000	0.000
32	A	232	GLU	-1	-0.890	-0.953	20.735	-12.819	-12.819	0.000	0.000	0.000	0.000
33	A	233	GLU	-1	-0.904	-0.952	22.195	-12.015	-12.015	0.000	0.000	0.000	0.000
34	A	234	GLN	0	-0.076	-0.042	15.593	0.115	0.115	0.000	0.000	0.000	0.000
35	A	235	LEU	0	-0.016	-0.023	16.522	-1.094	-1.094	0.000	0.000	0.000	0.000
36	A	236	LEU	0	-0.014	-0.009	18.450	-0.576	-0.576	0.000	0.000	0.000	0.000
37	A	237	ILE	0	-0.013	0.005	18.037	-0.221	-0.221	0.000	0.000	0.000	0.000
38	A	238	ALA	0	-0.052	-0.028	14.504	-0.476	-0.476	0.000	0.000	0.000	0.000
39	A	239	ASP	-1	-0.853	-0.927	15.486	-16.849	-16.849	0.000	0.000	0.000	0.000
40	A	240	VAL	0	0.007	0.008	15.639	-0.510	-0.510	0.000	0.000	0.000	0.000
41	A	241	GLY	0	-0.002	0.013	18.028	0.309	0.309	0.000	0.000	0.000	0.000
42	A	242	VAL	0	0.039	0.023	21.708	-0.149	-0.149	0.000	0.000	0.000	0.000
43	A	243	GLU	-1	-0.854	-0.916	24.678	-11.503	-11.503	0.000	0.000	0.000	0.000
44	A	244	THR	0	-0.021	-0.025	18.503	0.071	0.071	0.000	0.000	0.000	0.000
45	A	245	THR	0	-0.035	-0.032	21.164	-0.553	-0.553	0.000	0.000	0.000	0.000
46	A	246	ARG	1	0.937	0.956	22.151	11.469	11.469	0.000	0.000	0.000	0.000
47	A	247	LYS	1	0.766	0.883	19.913	15.418	15.418	0.000	0.000	0.000	0.000
48	A	248	ILE	0	0.009	-0.001	17.788	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	249	ILE	0	0.030	0.026	21.710	0.025	0.025	0.000	0.000	0.000	0.000
50	A	250	THR	0	0.029	0.019	24.244	0.281	0.281	0.000	0.000	0.000	0.000
51	A	251	ASN	0	-0.036	-0.016	22.942	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	252	LEU	0	0.030	0.022	20.685	0.152	0.152	0.000	0.000	0.000	0.000
53	A	253	THR	0	0.012	0.008	23.909	0.314	0.314	0.000	0.000	0.000	0.000
54	A	254	GLU	-1	-0.889	-0.920	27.571	-10.592	-10.592	0.000	0.000	0.000	0.000
55	A	255	GLY	0	-0.034	-0.022	25.273	0.271	0.271	0.000	0.000	0.000	0.000
56	A	256	ALA	0	0.015	0.000	25.538	0.132	0.132	0.000	0.000	0.000	0.000
57	A	257	SER	0	0.005	-0.005	26.972	0.404	0.404	0.000	0.000	0.000	0.000
58	A	258	ARG	1	0.815	0.887	29.118	10.767	10.767	0.000	0.000	0.000	0.000
59	A	259	LYS	1	0.919	0.966	23.474	12.852	12.852	0.000	0.000	0.000	0.000
60	A	260	GLN	0	-0.080	-0.044	29.594	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	261	LEU	0	-0.010	0.020	25.322	0.141	0.141	0.000	0.000	0.000	0.000
62	A	262	ARG	1	0.951	0.965	28.833	9.053	9.053	0.000	0.000	0.000	0.000
63	A	263	ASP	-1	-0.856	-0.947	24.787	-12.070	-12.070	0.000	0.000	0.000	0.000
64	A	264	ALA	0	0.047	0.029	23.613	-0.266	-0.266	0.000	0.000	0.000	0.000
65	A	265	GLU	-1	-0.832	-0.923	20.090	-14.035	-14.035	0.000	0.000	0.000	0.000
66	A	266	ALA	0	-0.028	-0.011	20.099	-0.894	-0.894	0.000	0.000	0.000	0.000
67	A	267	LEU	0	0.004	-0.002	20.786	-0.339	-0.339	0.000	0.000	0.000	0.000
68	A	268	TYR	0	-0.045	-0.036	11.244	-0.516	-0.516	0.000	0.000	0.000	0.000
69	A	269	GLY	0	-0.013	-0.017	15.860	-1.075	-1.075	0.000	0.000	0.000	0.000
70	A	270	LEU	0	0.038	0.008	16.930	-0.319	-0.319	0.000	0.000	0.000	0.000
71	A	271	LEU	0	0.021	0.018	15.601	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	272	LYS	1	0.796	0.876	9.690	26.746	26.746	0.000	0.000	0.000	0.000
73	A	273	GLU	-1	-0.977	-0.982	13.378	-16.050	-16.050	0.000	0.000	0.000	0.000
74	A	274	GLU	-1	-0.782	-0.897	15.824	-16.131	-16.131	0.000	0.000	0.000	0.000
75	A	275	MET	0	-0.027	-0.027	13.219	-0.420	-0.420	0.000	0.000	0.000	0.000
76	A	276	GLY	0	0.029	0.003	11.631	-1.404	-1.404	0.000	0.000	0.000	0.000
77	A	277	GLU	-1	-0.845	-0.915	12.606	-15.838	-15.838	0.000	0.000	0.000	0.000
78	A	278	ILE	0	-0.103	-0.035	15.064	0.226	0.226	0.000	0.000	0.000	0.000
79	A	279	LEU	0	-0.031	-0.026	9.217	-0.248	-0.248	0.000	0.000	0.000	0.000
80	A	280	ALA	0	0.024	0.010	12.557	-0.446	-0.446	0.000	0.000	0.000	0.000
81	A	281	LYS	1	0.808	0.895	13.637	16.399	16.399	0.000	0.000	0.000	0.000
82	A	282	VAL	0	-0.044	0.000	12.897	0.826	0.826	0.000	0.000	0.000	0.000
83	A	283	ASP	-1	-0.818	-0.907	10.299	-28.789	-28.789	0.000	0.000	0.000	0.000
84	A	284	GLU	-1	-0.844	-0.886	12.763	-15.275	-15.275	0.000	0.000	0.000	0.000
85	A	285	PRO	0	-0.003	-0.014	12.226	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	286	LEU	0	-0.041	-0.011	13.906	1.189	1.189	0.000	0.000	0.000	0.000
87	A	287	ASN	0	-0.040	-0.038	16.227	-0.480	-0.480	0.000	0.000	0.000	0.000
88	A	288	VAL	0	-0.023	-0.020	18.683	0.576	0.576	0.000	0.000	0.000	0.000
89	A	289	GLU	-1	-0.910	-0.934	21.109	-13.140	-13.140	0.000	0.000	0.000	0.000
90	A	290	GLY	0	0.016	0.000	23.570	0.155	0.155	0.000	0.000	0.000	0.000
91	A	291	LYS	1	0.780	0.897	26.676	10.744	10.744	0.000	0.000	0.000	0.000
92	A	292	ALA	0	0.042	0.053	28.474	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	293	PRO	0	-0.022	-0.014	28.044	0.444	0.444	0.000	0.000	0.000	0.000
94	A	294	PHE	0	0.051	0.000	21.888	0.161	0.161	0.000	0.000	0.000	0.000
95	A	295	VAL	0	-0.031	-0.036	25.360	-0.207	-0.207	0.000	0.000	0.000	0.000
96	A	296	ILE	0	0.017	0.010	19.605	-0.159	-0.159	0.000	0.000	0.000	0.000
97	A	297	LEU	0	-0.045	-0.037	23.488	0.266	0.266	0.000	0.000	0.000	0.000
98	A	298	MET	0	0.003	0.006	17.693	-0.517	-0.517	0.000	0.000	0.000	0.000
99	A	299	VAL	0	0.003	0.017	22.209	0.610	0.610	0.000	0.000	0.000	0.000
100	A	300	GLY	0	0.072	0.011	21.551	-0.774	-0.774	0.000	0.000	0.000	0.000
101	A	301	VAL	0	-0.024	-0.012	22.651	0.580	0.580	0.000	0.000	0.000	0.000
102	A	302	ASN	0	-0.023	-0.027	22.960	-0.179	-0.179	0.000	0.000	0.000	0.000
103	A	303	GLY	0	-0.014	-0.012	22.415	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	304	VAL	0	0.039	0.039	18.151	-0.260	-0.260	0.000	0.000	0.000	0.000
105	A	305	GLY	0	0.060	0.021	16.972	-0.975	-0.975	0.000	0.000	0.000	0.000
106	A	306	LYS	1	0.824	0.919	18.003	12.363	12.363	0.000	0.000	0.000	0.000
107	A	307	THR	0	0.034	0.013	19.544	-0.189	-0.189	0.000	0.000	0.000	0.000
108	A	308	THR	0	0.024	0.020	16.371	0.250	0.250	0.000	0.000	0.000	0.000
109	A	309	THR	0	-0.002	-0.013	14.405	-0.619	-0.619	0.000	0.000	0.000	0.000
110	A	310	ILE	0	0.022	0.018	16.321	-0.335	-0.335	0.000	0.000	0.000	0.000
111	A	311	GLY	0	0.030	0.026	19.393	0.183	0.183	0.000	0.000	0.000	0.000
112	A	312	LYS	1	0.807	0.906	11.418	23.543	23.543	0.000	0.000	0.000	0.000
113	A	313	LEU	0	0.028	0.016	14.685	-0.296	-0.296	0.000	0.000	0.000	0.000
114	A	314	ALA	0	0.040	0.022	16.540	0.209	0.209	0.000	0.000	0.000	0.000
115	A	315	ARG	1	0.881	0.935	17.499	14.934	14.934	0.000	0.000	0.000	0.000
116	A	316	GLN	0	-0.040	-0.036	10.938	0.497	0.497	0.000	0.000	0.000	0.000
117	A	317	PHE	0	0.019	-0.003	16.427	0.099	0.099	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.797	-0.905	19.302	-11.894	-11.894	0.000	0.000	0.000	0.000
119	A	319	GLN	0	-0.119	-0.050	15.294	0.059	0.059	0.000	0.000	0.000	0.000
120	A	320	GLN	0	-0.047	-0.029	15.764	0.454	0.454	0.000	0.000	0.000	0.000
121	A	321	GLY	0	-0.026	0.000	19.966	0.314	0.314	0.000	0.000	0.000	0.000
122	A	322	LYS	1	0.853	0.937	19.481	15.128	15.128	0.000	0.000	0.000	0.000
123	A	323	SER	0	0.028	0.010	24.078	-0.188	-0.188	0.000	0.000	0.000	0.000
124	A	324	VAL	0	-0.026	-0.022	22.037	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	325	MET	0	-0.045	-0.003	25.464	0.486	0.486	0.000	0.000	0.000	0.000
126	A	326	LEU	0	-0.034	-0.010	23.205	-0.344	-0.344	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.043	0.024	27.025	0.509	0.509	0.000	0.000	0.000	0.000
128	A	328	ALA	0	-0.007	-0.006	27.945	-0.383	-0.383	0.000	0.000	0.000	0.000
129	A	329	GLY	0	0.069	0.030	28.953	0.377	0.377	0.000	0.000	0.000	0.000
130	A	330	ASP	-1	-0.871	-0.905	27.648	-10.659	-10.659	0.000	0.000	0.000	0.000
131	A	331	THR	0	-0.007	-0.032	30.181	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	332	PHE	0	0.048	0.038	33.449	0.209	0.209	0.000	0.000	0.000	0.000
133	A	333	ARG	1	0.791	0.907	24.267	11.874	11.874	0.000	0.000	0.000	0.000
134	A	334	ALA	0	0.060	0.006	31.009	-0.242	-0.242	0.000	0.000	0.000	0.000
135	A	335	ALA	0	0.014	0.017	29.500	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	336	ALA	0	-0.010	-0.009	26.697	-0.212	-0.212	0.000	0.000	0.000	0.000
137	A	337	VAL	0	0.026	0.012	27.744	-0.255	-0.255	0.000	0.000	0.000	0.000
138	A	338	GLU	-1	-0.897	-0.941	30.222	-9.455	-9.455	0.000	0.000	0.000	0.000
139	A	339	GLN	0	-0.051	-0.032	23.180	-0.512	-0.512	0.000	0.000	0.000	0.000
140	A	340	LEU	0	0.012	-0.008	23.922	-0.177	-0.177	0.000	0.000	0.000	0.000
141	A	341	GLN	0	0.027	0.016	26.837	0.008	0.008	0.000	0.000	0.000	0.000
142	A	342	VAL	0	0.040	0.032	28.491	0.002	0.002	0.000	0.000	0.000	0.000
143	A	343	TRP	0	-0.021	-0.010	20.522	0.010	0.010	0.000	0.000	0.000	0.000
144	A	344	GLY	0	0.059	0.021	26.488	-0.206	-0.206	0.000	0.000	0.000	0.000
145	A	345	GLN	0	0.014	0.021	27.407	0.064	0.064	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.890	0.951	26.043	11.135	11.135	0.000	0.000	0.000	0.000
147	A	347	ASN	0	-0.096	-0.066	23.555	-0.575	-0.575	0.000	0.000	0.000	0.000
148	A	348	ASN	0	-0.040	-0.011	26.619	0.071	0.071	0.000	0.000	0.000	0.000
149	A	349	ILE	0	0.012	0.026	23.612	0.006	0.006	0.000	0.000	0.000	0.000
150	A	350	PRO	0	-0.026	-0.017	27.970	0.204	0.204	0.000	0.000	0.000	0.000
151	A	351	VAL	0	0.008	0.005	28.073	-0.307	-0.307	0.000	0.000	0.000	0.000
152	A	352	ILE	0	-0.043	-0.020	30.424	0.383	0.383	0.000	0.000	0.000	0.000
153	A	353	ALA	0	0.015	-0.004	32.031	-0.253	-0.253	0.000	0.000	0.000	0.000
154	A	354	GLN	0	-0.046	-0.036	34.002	0.316	0.316	0.000	0.000	0.000	0.000
155	A	355	HIS	0	0.040	0.017	36.717	-0.183	-0.183	0.000	0.000	0.000	0.000
156	A	356	THR	0	0.007	-0.003	36.393	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	357	GLY	0	-0.013	-0.018	36.851	0.220	0.220	0.000	0.000	0.000	0.000
158	A	358	ALA	0	-0.027	0.007	37.761	0.137	0.137	0.000	0.000	0.000	0.000
159	A	359	ASP	-1	-0.754	-0.856	37.279	-8.375	-8.375	0.000	0.000	0.000	0.000
160	A	360	SER	0	0.042	0.001	32.029	-0.078	-0.078	0.000	0.000	0.000	0.000
161	A	361	ALA	0	-0.010	-0.018	34.199	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	362	SER	0	-0.024	-0.029	35.389	0.072	0.072	0.000	0.000	0.000	0.000
163	A	363	VAL	0	-0.001	0.017	33.363	0.009	0.009	0.000	0.000	0.000	0.000
164	A	364	ILE	0	0.005	-0.005	30.043	-0.099	-0.099	0.000	0.000	0.000	0.000
165	A	365	PHE	0	-0.015	0.006	32.979	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	366	ASP	-1	-0.833	-0.927	35.902	-7.928	-7.928	0.000	0.000	0.000	0.000
167	A	367	ALA	0	-0.050	-0.036	31.508	0.010	0.010	0.000	0.000	0.000	0.000
168	A	368	ILE	0	0.023	0.013	31.146	-0.117	-0.117	0.000	0.000	0.000	0.000
169	A	369	GLN	0	-0.011	0.004	33.351	0.163	0.163	0.000	0.000	0.000	0.000
170	A	370	ALA	0	-0.047	-0.033	34.782	0.089	0.089	0.000	0.000	0.000	0.000
171	A	371	ALA	0	0.026	-0.009	30.986	0.033	0.033	0.000	0.000	0.000	0.000
172	A	372	LYS	1	0.788	0.894	32.903	9.167	9.167	0.000	0.000	0.000	0.000
173	A	373	ALA	0	-0.028	0.001	34.993	0.107	0.107	0.000	0.000	0.000	0.000
174	A	374	ARG	1	0.860	0.918	34.277	8.971	8.971	0.000	0.000	0.000	0.000
175	A	375	ASN	0	-0.034	-0.009	31.806	0.021	0.021	0.000	0.000	0.000	0.000
176	A	376	ILE	0	-0.008	0.014	28.003	-0.151	-0.151	0.000	0.000	0.000	0.000
177	A	377	ASP	-1	-0.792	-0.879	25.648	-11.107	-11.107	0.000	0.000	0.000	0.000
178	A	378	VAL	0	-0.022	-0.005	21.703	-0.144	-0.144	0.000	0.000	0.000	0.000
179	A	379	LEU	0	-0.006	0.006	25.027	0.206	0.206	0.000	0.000	0.000	0.000
180	A	380	ILE	0	0.004	-0.010	20.130	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	381	ALA	0	0.005	-0.008	24.185	0.355	0.355	0.000	0.000	0.000	0.000
182	A	382	ASP	-1	-0.812	-0.899	24.514	-12.776	-12.776	0.000	0.000	0.000	0.000
183	A	383	THR	0	-0.031	-0.029	25.760	0.554	0.554	0.000	0.000	0.000	0.000
184	A	384	ALA	0	0.013	0.008	27.116	-0.241	-0.241	0.000	0.000	0.000	0.000
185	A	385	GLY	0	0.044	0.021	26.655	-0.035	-0.035	0.000	0.000	0.000	0.000
186	A	386	ARG	1	0.918	0.949	27.668	9.291	9.291	0.000	0.000	0.000	0.000
187	A	387	LEU	0	0.073	0.029	26.034	0.283	0.283	0.000	0.000	0.000	0.000
188	A	388	GLN	0	-0.051	-0.038	29.810	0.221	0.221	0.000	0.000	0.000	0.000
189	A	389	ASN	0	-0.005	0.007	33.557	0.293	0.293	0.000	0.000	0.000	0.000
190	A	390	LYS	1	1.023	1.012	31.365	9.800	9.800	0.000	0.000	0.000	0.000
191	A	391	SER	0	0.091	0.029	33.552	-0.154	-0.154	0.000	0.000	0.000	0.000
192	A	392	HIS	0	-0.055	-0.008	34.997	0.225	0.225	0.000	0.000	0.000	0.000
193	A	393	LEU	0	0.007	0.010	28.321	0.007	0.007	0.000	0.000	0.000	0.000
194	A	394	MET	0	-0.022	0.001	32.356	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	395	GLU	-1	-0.814	-0.902	33.333	-8.262	-8.262	0.000	0.000	0.000	0.000
196	A	396	GLU	-1	-0.939	-0.951	33.300	-8.677	-8.677	0.000	0.000	0.000	0.000
197	A	397	LEU	0	0.024	-0.012	28.094	0.005	0.005	0.000	0.000	0.000	0.000
198	A	398	LYS	1	0.851	0.922	31.870	8.420	8.420	0.000	0.000	0.000	0.000
199	A	399	LYS	1	0.797	0.892	34.309	8.253	8.253	0.000	0.000	0.000	0.000
200	A	400	ILE	0	0.022	0.002	30.665	0.122	0.122	0.000	0.000	0.000	0.000
201	A	401	VAL	0	0.038	0.016	29.868	0.058	0.058	0.000	0.000	0.000	0.000
202	A	402	ARG	1	0.941	0.981	32.594	7.877	7.877	0.000	0.000	0.000	0.000
203	A	403	VAL	0	-0.060	-0.040	36.246	0.204	0.204	0.000	0.000	0.000	0.000
204	A	404	MET	0	0.030	0.022	28.810	0.078	0.078	0.000	0.000	0.000	0.000
205	A	405	LYS	1	0.829	0.904	32.222	9.560	9.560	0.000	0.000	0.000	0.000
206	A	406	LYS	1	0.866	0.946	36.390	7.773	7.773	0.000	0.000	0.000	0.000
207	A	407	LEU	0	-0.029	-0.011	36.047	0.173	0.173	0.000	0.000	0.000	0.000
208	A	408	ASP	-1	-0.784	-0.896	32.941	-9.459	-9.459	0.000	0.000	0.000	0.000
209	A	409	VAL	0	-0.039	-0.024	34.267	-0.115	-0.115	0.000	0.000	0.000	0.000
210	A	410	GLU	-1	-0.819	-0.891	30.027	-10.163	-10.163	0.000	0.000	0.000	0.000
211	A	411	ALA	0	-0.018	0.056	29.275	-0.363	-0.363	0.000	0.000	0.000	0.000
212	A	412	PRO	0	-0.040	-0.047	26.356	0.456	0.456	0.000	0.000	0.000	0.000
213	A	413	HIS	0	0.073	0.032	25.034	-0.236	-0.236	0.000	0.000	0.000	0.000
214	A	414	GLU	-1	-0.744	-0.828	18.606	-16.094	-16.094	0.000	0.000	0.000	0.000
215	A	415	VAL	0	-0.063	-0.015	22.587	0.363	0.363	0.000	0.000	0.000	0.000
216	A	416	MET	0	0.046	0.058	15.878	-0.712	-0.712	0.000	0.000	0.000	0.000
217	A	417	LEU	0	0.013	0.027	18.988	0.555	0.555	0.000	0.000	0.000	0.000
218	A	418	THR	0	-0.054	-0.029	15.594	-1.179	-1.179	0.000	0.000	0.000	0.000
219	A	419	ILE	0	-0.042	-0.030	15.437	1.158	1.158	0.000	0.000	0.000	0.000
220	A	420	ASP	-1	-0.796	-0.870	14.811	-19.979	-19.979	0.000	0.000	0.000	0.000
221	A	421	ALA	0	0.059	0.031	11.961	0.902	0.902	0.000	0.000	0.000	0.000
222	A	422	SER	0	-0.096	-0.065	13.955	0.734	0.734	0.000	0.000	0.000	0.000
223	A	423	THR	0	-0.080	-0.041	15.890	1.172	1.172	0.000	0.000	0.000	0.000
224	A	424	GLY	0	0.095	0.046	17.477	0.954	0.954	0.000	0.000	0.000	0.000
225	A	425	GLN	0	0.004	-0.018	18.645	0.353	0.353	0.000	0.000	0.000	0.000
226	A	426	ASN	0	-0.072	-0.036	21.523	0.945	0.945	0.000	0.000	0.000	0.000
227	A	427	ALA	0	0.017	0.018	17.308	0.420	0.420	0.000	0.000	0.000	0.000
228	A	428	VAL	0	0.053	0.020	19.101	0.112	0.112	0.000	0.000	0.000	0.000
229	A	429	SER	0	-0.041	-0.013	20.939	0.597	0.597	0.000	0.000	0.000	0.000
230	A	430	GLN	0	-0.031	-0.029	20.868	0.615	0.615	0.000	0.000	0.000	0.000
231	A	431	ALA	0	0.035	0.014	19.879	0.356	0.356	0.000	0.000	0.000	0.000
232	A	432	LYS	1	0.933	0.978	21.988	12.106	12.106	0.000	0.000	0.000	0.000
233	A	433	LEU	0	-0.029	-0.027	25.154	0.499	0.499	0.000	0.000	0.000	0.000
234	A	434	PHE	0	-0.020	-0.031	23.787	0.407	0.407	0.000	0.000	0.000	0.000
235	A	435	HIS	0	0.016	0.019	23.945	0.051	0.051	0.000	0.000	0.000	0.000
236	A	436	GLU	-1	-0.937	-0.957	25.654	-10.302	-10.302	0.000	0.000	0.000	0.000
237	A	437	ALA	0	-0.090	-0.033	28.630	0.423	0.423	0.000	0.000	0.000	0.000
238	A	438	VAL	0	-0.035	-0.042	26.012	0.352	0.352	0.000	0.000	0.000	0.000
239	A	439	GLY	0	0.038	0.024	26.956	-0.149	-0.149	0.000	0.000	0.000	0.000
240	A	440	LEU	0	-0.052	-0.028	21.452	-0.146	-0.146	0.000	0.000	0.000	0.000
241	A	441	THR	0	0.013	-0.029	21.106	0.230	0.230	0.000	0.000	0.000	0.000
242	A	442	GLY	0	0.036	0.023	17.401	-0.462	-0.462	0.000	0.000	0.000	0.000
243	A	443	ILE	0	-0.039	-0.024	15.170	0.648	0.648	0.000	0.000	0.000	0.000
244	A	444	THR	0	-0.018	-0.036	11.965	-1.697	-1.697	0.000	0.000	0.000	0.000
245	A	445	LEU	0	0.007	0.009	10.563	1.301	1.301	0.000	0.000	0.000	0.000
246	A	446	THR	0	0.003	-0.003	9.944	-2.844	-2.844	0.000	0.000	0.000	0.000
247	A	447	LYS	1	0.818	0.886	11.255	24.181	24.181	0.000	0.000	0.000	0.000
248	A	448	LEU	0	0.058	0.027	7.083	0.570	0.570	0.000	0.000	0.000	0.000
249	A	449	ASP	-1	-0.905	-0.924	7.040	-29.431	-29.431	0.000	0.000	0.000	0.000
250	A	450	GLY	0	0.005	-0.008	8.306	2.597	2.597	0.000	0.000	0.000	0.000
251	A	451	THR	0	-0.003	-0.020	10.480	2.748	2.748	0.000	0.000	0.000	0.000
252	A	452	ALA	0	0.029	0.008	10.793	-1.847	-1.847	0.000	0.000	0.000	0.000
253	A	453	LYS	1	0.851	0.923	12.564	16.185	16.185	0.000	0.000	0.000	0.000
254	A	454	GLY	0	0.057	0.015	10.457	0.175	0.175	0.000	0.000	0.000	0.000
255	A	455	GLY	0	0.036	0.002	11.475	-1.356	-1.356	0.000	0.000	0.000	0.000
256	A	456	VAL	0	0.001	0.009	13.492	0.659	0.659	0.000	0.000	0.000	0.000
257	A	457	ILE	0	-0.060	-0.025	9.479	0.892	0.892	0.000	0.000	0.000	0.000
258	A	458	PHE	0	0.034	0.003	10.773	0.101	0.101	0.000	0.000	0.000	0.000
259	A	459	SER	0	0.009	0.009	14.843	1.361	1.361	0.000	0.000	0.000	0.000
260	A	460	VAL	0	-0.090	-0.058	14.835	0.898	0.898	0.000	0.000	0.000	0.000
261	A	461	ALA	0	0.000	0.017	14.105	0.496	0.496	0.000	0.000	0.000	0.000
262	A	462	ASP	-1	-0.798	-0.888	16.247	-14.300	-14.300	0.000	0.000	0.000	0.000
263	A	463	GLN	0	-0.010	0.002	19.157	1.429	1.429	0.000	0.000	0.000	0.000
264	A	464	PHE	0	-0.063	-0.045	19.560	0.795	0.795	0.000	0.000	0.000	0.000
265	A	465	GLY	0	0.037	0.032	19.119	0.549	0.549	0.000	0.000	0.000	0.000
266	A	466	ILE	0	-0.052	-0.016	18.420	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	467	PRO	0	0.014	0.015	15.652	-0.947	-0.947	0.000	0.000	0.000	0.000
268	A	468	ILE	0	0.007	0.010	10.490	0.357	0.357	0.000	0.000	0.000	0.000
269	A	469	ARG	1	0.740	0.839	11.628	15.909	15.909	0.000	0.000	0.000	0.000
270	A	470	TYR	0	-0.021	-0.015	9.539	-1.418	-1.418	0.000	0.000	0.000	0.000
271	A	471	ILE	0	0.023	0.013	4.783	0.628	0.696	-0.001	-0.001	-0.065	0.000
272	A	472	GLY	0	-0.039	-0.022	6.843	-1.511	-1.511	0.000	0.000	0.000	0.000
273	A	473	VAL	0	-0.065	-0.039	2.896	-2.046	-1.314	0.052	-0.196	-0.589	-0.001
274	A	474	GLY	0	0.077	0.028	5.943	-1.671	-1.671	0.000	0.000	0.000	0.000
275	A	475	GLU	-1	-0.858	-0.954	8.857	-20.447	-20.447	0.000	0.000	0.000	0.000
276	A	476	ARG	1	0.864	0.944	10.817	23.593	23.593	0.000	0.000	0.000	0.000
277	A	477	ILE	0	0.029	0.014	11.248	-1.079	-1.079	0.000	0.000	0.000	0.000
278	A	478	GLU	-1	-0.819	-0.930	9.727	-24.109	-24.109	0.000	0.000	0.000	0.000
279	A	479	ASP	-1	-0.868	-0.918	6.880	-36.200	-36.200	0.000	0.000	0.000	0.000
280	A	480	LEU	0	-0.067	0.000	6.970	-2.810	-2.810	0.000	0.000	0.000	0.000
281	A	481	ARG	1	0.938	0.953	3.764	42.415	42.649	0.000	-0.022	-0.211	0.000
282	A	482	PRO	0	0.011	0.012	6.761	-0.112	-0.112	0.000	0.000	0.000	0.000
283	A	483	PHE	0	-0.010	-0.026	6.496	-6.430	-6.430	0.000	0.000	0.000	0.000
284	A	484	LYS	1	0.928	0.989	5.889	41.129	41.129	0.000	0.000	0.000	0.000
285	A	485	ALA	0	0.010	0.003	6.029	-6.510	-6.510	0.000	0.000	0.000	0.000
286	A	486	ASP	-1	-0.848	-0.930	7.060	-34.317	-34.317	0.000	0.000	0.000	0.000
287	A	487	ASP	-1	-0.892	-0.945	2.796	-52.029	-51.286	0.053	-0.279	-0.516	-0.003
288	A	488	PHE	0	-0.101	-0.053	2.750	-21.289	-18.398	0.353	-1.710	-1.534	-0.019
289	A	489	ILE	0	0.043	0.017	4.142	0.009	0.135	-0.001	-0.004	-0.121	0.000
290	A	490	GLU	-1	-0.830	-0.888	5.237	-28.462	-28.462	0.000	0.000	0.000	0.000
291	A	491	ALA	0	-0.033	-0.031	1.746	1.215	-5.313	14.376	-4.062	-3.786	-0.018
292	A	492	LEU	0	-0.025	-0.002	3.738	3.867	4.490	0.003	-0.239	-0.387	-0.001
293	A	493	PHE	0	0.037	0.001	6.033	3.952	3.952	0.000	0.000	0.000	0.000
294	A	494	ALA	0	-0.027	0.045	5.472	3.525	3.525	0.000	0.000	0.000	0.000
295	A	495	ARG	1	0.981	0.990	7.048	17.154	17.154	0.000	0.000	0.000	0.000

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