FMO DATABASE

FMODB ID: 9G3Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3995093.635069
FMO2-HF: Nuclear repulsion	3883475.110693
FMO2-HF: Total energy	-111618.524376
FMO2-MP2: Total energy	-111948.197331

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.
-99.142	-102.362	31.266	-13.419	-14.629	-0.045

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 : 0.945 / q_NPA : 0.958

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	0.017	0.003	2.266	0.883	5.083	1.863	-1.572	-4.491	-0.002
4	A	204	LEU	0	-0.021	-0.022	2.261	3.655	5.111	0.741	-0.632	-1.566	-0.003
5	A	205	LYS	1	0.970	0.990	4.838	23.083	23.222	-0.001	-0.011	-0.126	0.000
6	A	206	THR	0	-0.008	0.008	7.564	1.233	1.233	0.000	0.000	0.000	0.000
7	A	207	LYS	1	0.851	0.939	3.421	39.378	39.958	0.013	-0.154	-0.438	0.001
8	A	208	GLU	-1	-0.964	-0.958	8.299	-18.452	-18.452	0.000	0.000	0.000	0.000
9	A	209	ASN	0	0.031	0.014	11.624	1.482	1.482	0.000	0.000	0.000	0.000
10	A	210	LEU	0	-0.013	0.023	10.396	0.563	0.563	0.000	0.000	0.000	0.000
11	A	211	GLY	0	0.019	0.002	9.432	-1.640	-1.640	0.000	0.000	0.000	0.000
12	A	212	SER	0	-0.041	-0.040	8.053	1.399	1.399	0.000	0.000	0.000	0.000
13	A	213	GLY	0	0.004	0.009	10.353	1.707	1.707	0.000	0.000	0.000	0.000
14	A	214	PHE	0	0.005	0.012	12.576	0.943	0.943	0.000	0.000	0.000	0.000
15	A	215	ILE	0	-0.017	-0.003	12.815	1.202	1.202	0.000	0.000	0.000	0.000
16	A	216	SER	0	-0.077	-0.065	14.616	0.861	0.861	0.000	0.000	0.000	0.000
17	A	217	LEU	0	0.021	0.047	17.326	0.614	0.614	0.000	0.000	0.000	0.000
18	A	218	PHE	0	0.036	-0.002	17.560	0.519	0.519	0.000	0.000	0.000	0.000
19	A	219	ARG	1	0.901	0.947	15.709	15.394	15.394	0.000	0.000	0.000	0.000
20	A	220	GLY	0	-0.008	0.007	21.794	0.326	0.326	0.000	0.000	0.000	0.000
21	A	221	LYS	1	0.834	0.946	23.462	12.624	12.624	0.000	0.000	0.000	0.000
22	A	222	LYS	1	0.929	0.962	26.324	9.292	9.292	0.000	0.000	0.000	0.000
23	A	223	ILE	0	-0.020	-0.019	25.288	-0.172	-0.172	0.000	0.000	0.000	0.000
24	A	224	ASP	-1	-0.930	-0.974	28.476	-9.777	-9.777	0.000	0.000	0.000	0.000
25	A	225	ASP	-1	-0.896	-0.967	28.978	-10.074	-10.074	0.000	0.000	0.000	0.000
26	A	226	ASP	-1	-0.918	-0.944	29.440	-9.935	-9.935	0.000	0.000	0.000	0.000
27	A	227	LEU	0	-0.043	-0.006	23.540	-0.450	-0.450	0.000	0.000	0.000	0.000
28	A	228	PHE	0	-0.029	-0.044	23.863	-0.596	-0.596	0.000	0.000	0.000	0.000
29	A	229	GLU	-1	-0.875	-0.919	24.965	-11.488	-11.488	0.000	0.000	0.000	0.000
30	A	230	GLU	-1	-0.822	-0.924	23.460	-12.445	-12.445	0.000	0.000	0.000	0.000
31	A	231	LEU	0	-0.084	-0.044	18.325	-0.711	-0.711	0.000	0.000	0.000	0.000
32	A	232	GLU	-1	-0.910	-0.961	20.518	-12.858	-12.858	0.000	0.000	0.000	0.000
33	A	233	GLU	-1	-0.908	-0.954	21.903	-12.288	-12.288	0.000	0.000	0.000	0.000
34	A	234	GLN	0	-0.058	-0.041	15.645	0.100	0.100	0.000	0.000	0.000	0.000
35	A	235	LEU	0	-0.028	-0.026	16.438	-1.189	-1.189	0.000	0.000	0.000	0.000
36	A	236	LEU	0	-0.011	-0.010	18.099	-0.621	-0.621	0.000	0.000	0.000	0.000
37	A	237	ILE	0	-0.032	-0.004	18.046	-0.234	-0.234	0.000	0.000	0.000	0.000
38	A	238	ALA	0	-0.071	-0.032	14.126	-0.521	-0.521	0.000	0.000	0.000	0.000
39	A	239	ASP	-1	-0.889	-0.972	15.055	-17.917	-17.917	0.000	0.000	0.000	0.000
40	A	240	VAL	0	-0.028	-0.007	15.270	-0.510	-0.510	0.000	0.000	0.000	0.000
41	A	241	GLY	0	-0.009	-0.008	17.554	0.371	0.371	0.000	0.000	0.000	0.000
42	A	242	VAL	0	0.047	0.021	21.144	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	243	GLU	-1	-0.909	-0.960	23.984	-11.623	-11.623	0.000	0.000	0.000	0.000
44	A	244	THR	0	-0.040	-0.020	17.354	0.101	0.101	0.000	0.000	0.000	0.000
45	A	245	THR	0	0.000	-0.015	20.488	-0.553	-0.553	0.000	0.000	0.000	0.000
46	A	246	ARG	1	1.004	1.013	21.374	11.745	11.745	0.000	0.000	0.000	0.000
47	A	247	LYS	1	0.814	0.921	18.809	15.603	15.603	0.000	0.000	0.000	0.000
48	A	248	ILE	0	0.005	0.001	16.687	0.004	0.004	0.000	0.000	0.000	0.000
49	A	249	ILE	0	0.038	0.034	20.682	0.022	0.022	0.000	0.000	0.000	0.000
50	A	250	THR	0	-0.029	-0.002	23.437	0.321	0.321	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	0.021	0.006	19.414	0.156	0.156	0.000	0.000	0.000	0.000
53	A	253	THR	0	-0.005	-0.001	23.041	0.323	0.323	0.000	0.000	0.000	0.000
54	A	254	GLU	-1	-0.954	-0.982	26.711	-10.594	-10.594	0.000	0.000	0.000	0.000
55	A	255	GLY	0	-0.052	-0.028	24.586	0.298	0.298	0.000	0.000	0.000	0.000
56	A	256	ALA	0	0.018	0.000	24.827	0.146	0.146	0.000	0.000	0.000	0.000
57	A	257	SER	0	0.003	0.010	26.327	0.422	0.422	0.000	0.000	0.000	0.000
58	A	258	ARG	1	0.894	0.936	28.032	10.834	10.834	0.000	0.000	0.000	0.000
59	A	259	LYS	1	0.938	0.971	23.292	12.654	12.654	0.000	0.000	0.000	0.000
60	A	260	GLN	0	-0.068	-0.039	29.173	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	261	LEU	0	-0.004	0.019	24.857	0.147	0.147	0.000	0.000	0.000	0.000
62	A	262	ARG	1	0.939	0.960	28.297	9.148	9.148	0.000	0.000	0.000	0.000
63	A	263	ASP	-1	-0.862	-0.949	24.745	-12.030	-12.030	0.000	0.000	0.000	0.000
64	A	264	ALA	0	0.049	0.033	23.531	-0.268	-0.268	0.000	0.000	0.000	0.000
65	A	265	GLU	-1	-0.859	-0.935	20.837	-13.302	-13.302	0.000	0.000	0.000	0.000
66	A	266	ALA	0	-0.043	-0.018	19.841	-0.890	-0.890	0.000	0.000	0.000	0.000
67	A	267	LEU	0	-0.005	-0.005	20.172	-0.331	-0.331	0.000	0.000	0.000	0.000
68	A	268	TYR	0	-0.039	-0.049	10.995	-0.707	-0.707	0.000	0.000	0.000	0.000
69	A	269	GLY	0	-0.018	-0.020	15.246	-1.109	-1.109	0.000	0.000	0.000	0.000
70	A	270	LEU	0	0.033	0.008	16.504	-0.280	-0.280	0.000	0.000	0.000	0.000
71	A	271	LEU	0	0.025	0.018	14.834	-0.118	-0.118	0.000	0.000	0.000	0.000
72	A	272	LYS	1	0.837	0.931	9.442	26.812	26.812	0.000	0.000	0.000	0.000
73	A	273	GLU	-1	-1.008	-0.996	12.759	-16.301	-16.301	0.000	0.000	0.000	0.000
74	A	274	GLU	-1	-0.805	-0.901	15.242	-16.208	-16.208	0.000	0.000	0.000	0.000
75	A	275	MET	0	-0.051	-0.042	12.059	-0.697	-0.697	0.000	0.000	0.000	0.000
76	A	276	GLY	0	0.018	0.000	11.008	-1.552	-1.552	0.000	0.000	0.000	0.000
77	A	277	GLU	-1	-0.921	-0.960	11.988	-16.176	-16.176	0.000	0.000	0.000	0.000
78	A	278	ILE	0	-0.055	-0.028	14.108	0.292	0.292	0.000	0.000	0.000	0.000
79	A	279	LEU	0	-0.032	-0.029	8.305	-0.328	-0.328	0.000	0.000	0.000	0.000
80	A	280	ALA	0	0.036	0.016	11.952	-0.390	-0.390	0.000	0.000	0.000	0.000
81	A	281	LYS	1	0.892	0.949	13.281	16.178	16.178	0.000	0.000	0.000	0.000
82	A	282	VAL	0	-0.047	0.000	12.708	0.827	0.827	0.000	0.000	0.000	0.000
83	A	283	ASP	-1	-0.867	-0.945	10.811	-27.550	-27.550	0.000	0.000	0.000	0.000
84	A	284	GLU	-1	-0.897	-0.933	12.641	-15.059	-15.059	0.000	0.000	0.000	0.000
85	A	285	PRO	0	0.003	-0.007	12.267	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	286	LEU	0	-0.035	-0.007	13.926	1.144	1.144	0.000	0.000	0.000	0.000
87	A	287	ASN	0	0.007	0.003	16.221	-0.407	-0.407	0.000	0.000	0.000	0.000
88	A	288	VAL	0	-0.028	-0.021	18.766	0.537	0.537	0.000	0.000	0.000	0.000
89	A	289	GLU	-1	-0.953	-0.969	21.181	-12.734	-12.734	0.000	0.000	0.000	0.000
90	A	290	GLY	0	0.016	0.000	23.721	0.150	0.150	0.000	0.000	0.000	0.000
91	A	291	LYS	1	0.835	0.933	26.545	10.831	10.831	0.000	0.000	0.000	0.000
92	A	292	ALA	0	0.042	0.056	28.568	-0.138	-0.138	0.000	0.000	0.000	0.000
93	A	293	PRO	0	-0.040	-0.029	28.053	0.437	0.437	0.000	0.000	0.000	0.000
94	A	294	PHE	0	0.044	0.000	21.574	0.165	0.165	0.000	0.000	0.000	0.000
95	A	295	VAL	0	-0.032	-0.035	25.326	-0.205	-0.205	0.000	0.000	0.000	0.000
96	A	296	ILE	0	0.012	0.009	19.535	-0.163	-0.163	0.000	0.000	0.000	0.000
97	A	297	LEU	0	-0.040	-0.035	23.340	0.262	0.262	0.000	0.000	0.000	0.000
98	A	298	MET	0	-0.003	-0.002	17.766	-0.542	-0.542	0.000	0.000	0.000	0.000
99	A	299	VAL	0	0.006	0.028	22.121	0.595	0.595	0.000	0.000	0.000	0.000
100	A	300	GLY	0	0.064	0.004	21.545	-0.805	-0.805	0.000	0.000	0.000	0.000
101	A	301	VAL	0	-0.026	-0.007	22.664	0.588	0.588	0.000	0.000	0.000	0.000
102	A	302	ASN	0	-0.009	-0.024	22.947	-0.408	-0.408	0.000	0.000	0.000	0.000
103	A	303	GLY	0	-0.045	-0.027	22.380	-0.055	-0.055	0.000	0.000	0.000	0.000
104	A	304	VAL	0	0.049	0.046	18.227	-0.254	-0.254	0.000	0.000	0.000	0.000
105	A	305	GLY	0	0.065	0.022	16.928	-1.009	-1.009	0.000	0.000	0.000	0.000
106	A	306	LYS	1	0.853	0.939	17.934	12.735	12.735	0.000	0.000	0.000	0.000
107	A	307	THR	0	0.032	0.014	19.465	-0.233	-0.233	0.000	0.000	0.000	0.000
108	A	308	THR	0	0.012	0.013	15.971	0.228	0.228	0.000	0.000	0.000	0.000
109	A	309	THR	0	-0.013	-0.017	14.352	-0.882	-0.882	0.000	0.000	0.000	0.000
110	A	310	ILE	0	0.027	0.019	16.226	-0.320	-0.320	0.000	0.000	0.000	0.000
111	A	311	GLY	0	0.018	0.022	19.288	0.199	0.199	0.000	0.000	0.000	0.000
112	A	312	LYS	1	0.832	0.918	11.244	23.903	23.903	0.000	0.000	0.000	0.000
113	A	313	LEU	0	0.046	0.011	14.199	-0.289	-0.289	0.000	0.000	0.000	0.000
114	A	314	ALA	0	0.026	0.022	16.410	0.252	0.252	0.000	0.000	0.000	0.000
115	A	315	ARG	1	0.896	0.948	17.301	15.045	15.045	0.000	0.000	0.000	0.000
116	A	316	GLN	0	-0.044	-0.034	10.810	0.623	0.623	0.000	0.000	0.000	0.000
117	A	317	PHE	0	0.019	0.005	16.262	0.147	0.147	0.000	0.000	0.000	0.000
118	A	318	GLU	-1	-0.814	-0.921	19.153	-11.893	-11.893	0.000	0.000	0.000	0.000
119	A	319	GLN	0	-0.121	-0.049	15.358	-0.173	-0.173	0.000	0.000	0.000	0.000
120	A	320	GLN	0	-0.079	-0.055	15.783	0.292	0.292	0.000	0.000	0.000	0.000
121	A	321	GLY	0	-0.032	0.000	19.954	0.328	0.328	0.000	0.000	0.000	0.000
122	A	322	LYS	1	0.908	0.973	20.284	14.808	14.808	0.000	0.000	0.000	0.000
123	A	323	SER	0	0.046	0.033	23.923	-0.383	-0.383	0.000	0.000	0.000	0.000
124	A	324	VAL	0	-0.023	-0.015	21.958	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	325	MET	0	-0.043	-0.001	25.324	0.464	0.464	0.000	0.000	0.000	0.000
126	A	326	LEU	0	-0.038	-0.017	23.413	-0.360	-0.360	0.000	0.000	0.000	0.000
127	A	327	ALA	0	0.044	0.026	26.908	0.512	0.512	0.000	0.000	0.000	0.000
128	A	328	ALA	0	-0.003	-0.005	27.856	-0.392	-0.392	0.000	0.000	0.000	0.000
129	A	329	GLY	0	0.068	0.026	28.875	0.383	0.383	0.000	0.000	0.000	0.000
130	A	330	ASP	-1	-0.913	-0.939	27.917	-10.631	-10.631	0.000	0.000	0.000	0.000
131	A	331	THR	0	-0.015	-0.031	30.123	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	332	PHE	0	0.054	0.039	33.372	0.221	0.221	0.000	0.000	0.000	0.000
133	A	333	ARG	1	0.889	0.976	23.840	12.163	12.163	0.000	0.000	0.000	0.000
134	A	334	ALA	0	0.070	0.010	30.934	-0.242	-0.242	0.000	0.000	0.000	0.000
135	A	335	ALA	0	0.008	0.015	29.360	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	336	ALA	0	-0.020	-0.019	26.673	-0.210	-0.210	0.000	0.000	0.000	0.000
137	A	337	VAL	0	0.040	0.019	27.644	-0.256	-0.256	0.000	0.000	0.000	0.000
138	A	338	GLU	-1	-0.897	-0.940	30.110	-9.500	-9.500	0.000	0.000	0.000	0.000
139	A	339	GLN	0	-0.056	-0.036	22.878	-0.668	-0.668	0.000	0.000	0.000	0.000
140	A	340	LEU	0	0.015	-0.007	23.952	-0.174	-0.174	0.000	0.000	0.000	0.000
141	A	341	GLN	0	0.024	0.018	26.714	0.011	0.011	0.000	0.000	0.000	0.000
142	A	342	VAL	0	0.029	0.032	28.385	0.012	0.012	0.000	0.000	0.000	0.000
143	A	343	TRP	0	-0.030	-0.017	20.634	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	344	GLY	0	0.058	0.016	26.327	-0.187	-0.187	0.000	0.000	0.000	0.000
145	A	345	GLN	0	0.010	0.021	27.254	0.054	0.054	0.000	0.000	0.000	0.000
146	A	346	ARG	1	0.908	0.951	26.156	11.176	11.176	0.000	0.000	0.000	0.000
147	A	347	ASN	0	-0.098	-0.064	23.274	-0.586	-0.586	0.000	0.000	0.000	0.000
148	A	348	ASN	0	-0.030	-0.002	26.443	0.095	0.095	0.000	0.000	0.000	0.000
149	A	349	ILE	0	0.004	0.021	23.396	0.031	0.031	0.000	0.000	0.000	0.000
150	A	350	PRO	0	-0.037	-0.027	27.811	0.195	0.195	0.000	0.000	0.000	0.000
151	A	351	VAL	0	0.018	0.012	27.984	-0.306	-0.306	0.000	0.000	0.000	0.000
152	A	352	ILE	0	-0.045	-0.013	30.293	0.385	0.385	0.000	0.000	0.000	0.000
153	A	353	ALA	0	0.019	-0.007	31.926	-0.257	-0.257	0.000	0.000	0.000	0.000
154	A	354	GLN	0	-0.043	-0.034	33.895	0.301	0.301	0.000	0.000	0.000	0.000
155	A	355	HIS	0	0.021	0.011	36.622	-0.180	-0.180	0.000	0.000	0.000	0.000
156	A	356	THR	0	0.016	0.001	36.360	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	357	GLY	0	-0.015	-0.020	36.782	0.227	0.227	0.000	0.000	0.000	0.000
158	A	358	ALA	0	-0.032	0.006	37.663	0.141	0.141	0.000	0.000	0.000	0.000
159	A	359	ASP	-1	-0.805	-0.909	37.220	-8.396	-8.396	0.000	0.000	0.000	0.000
160	A	360	SER	0	0.036	0.000	31.990	-0.088	-0.088	0.000	0.000	0.000	0.000
161	A	361	ALA	0	0.006	-0.009	34.138	-0.125	-0.125	0.000	0.000	0.000	0.000
162	A	362	SER	0	-0.026	-0.011	35.339	0.099	0.099	0.000	0.000	0.000	0.000
163	A	363	VAL	0	-0.003	0.017	33.284	0.009	0.009	0.000	0.000	0.000	0.000
164	A	364	ILE	0	0.007	-0.004	29.967	-0.100	-0.100	0.000	0.000	0.000	0.000
165	A	365	PHE	0	-0.018	0.004	32.905	-0.089	-0.089	0.000	0.000	0.000	0.000
166	A	366	ASP	-1	-0.832	-0.926	35.828	-8.002	-8.002	0.000	0.000	0.000	0.000
167	A	367	ALA	0	-0.044	-0.039	31.352	0.014	0.014	0.000	0.000	0.000	0.000
168	A	368	ILE	0	0.020	0.012	31.271	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	369	GLN	0	0.001	0.004	33.260	0.157	0.157	0.000	0.000	0.000	0.000
170	A	370	ALA	0	-0.053	-0.039	34.687	0.099	0.099	0.000	0.000	0.000	0.000
171	A	371	ALA	0	0.031	-0.004	30.917	0.042	0.042	0.000	0.000	0.000	0.000
172	A	372	LYS	1	0.844	0.939	32.786	9.078	9.078	0.000	0.000	0.000	0.000
173	A	373	ALA	0	-0.033	-0.003	34.969	0.111	0.111	0.000	0.000	0.000	0.000
174	A	374	ARG	1	0.861	0.922	33.961	8.992	8.992	0.000	0.000	0.000	0.000
175	A	375	ASN	0	-0.034	-0.003	32.445	-0.342	-0.342	0.000	0.000	0.000	0.000
176	A	376	ILE	0	-0.023	-0.001	27.786	-0.139	-0.139	0.000	0.000	0.000	0.000
177	A	377	ASP	-1	-0.784	-0.893	25.760	-11.080	-11.080	0.000	0.000	0.000	0.000
178	A	378	VAL	0	-0.031	-0.010	21.604	-0.158	-0.158	0.000	0.000	0.000	0.000
179	A	379	LEU	0	0.003	0.005	24.971	0.202	0.202	0.000	0.000	0.000	0.000
180	A	380	ILE	0	-0.009	-0.012	20.222	-0.286	-0.286	0.000	0.000	0.000	0.000
181	A	381	ALA	0	0.000	-0.012	24.091	0.347	0.347	0.000	0.000	0.000	0.000
182	A	382	ASP	-1	-0.848	-0.919	24.861	-12.689	-12.689	0.000	0.000	0.000	0.000
183	A	383	THR	0	-0.025	-0.035	25.684	0.506	0.506	0.000	0.000	0.000	0.000
184	A	384	ALA	0	0.011	0.008	27.077	-0.231	-0.231	0.000	0.000	0.000	0.000
185	A	385	GLY	0	0.035	0.016	26.648	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	386	ARG	1	0.924	0.957	27.662	9.372	9.372	0.000	0.000	0.000	0.000
187	A	387	LEU	0	0.071	0.027	26.000	0.303	0.303	0.000	0.000	0.000	0.000
188	A	388	GLN	0	-0.062	-0.047	29.971	0.220	0.220	0.000	0.000	0.000	0.000
189	A	389	ASN	0	-0.010	0.007	33.581	0.341	0.341	0.000	0.000	0.000	0.000
190	A	390	LYS	1	1.018	1.007	31.341	9.973	9.973	0.000	0.000	0.000	0.000
191	A	391	SER	0	0.089	0.024	33.381	-0.225	-0.225	0.000	0.000	0.000	0.000
192	A	392	HIS	0	-0.004	0.025	35.560	0.158	0.158	0.000	0.000	0.000	0.000
193	A	393	LEU	0	0.004	0.012	28.300	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	394	MET	0	-0.018	-0.003	32.072	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	395	GLU	-1	-0.914	-0.972	33.064	-8.249	-8.249	0.000	0.000	0.000	0.000
196	A	396	GLU	-1	-0.967	-0.971	33.217	-8.767	-8.767	0.000	0.000	0.000	0.000
197	A	397	LEU	0	0.027	-0.011	27.840	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	398	LYS	1	0.972	1.003	31.673	8.624	8.624	0.000	0.000	0.000	0.000
199	A	399	LYS	1	0.845	0.920	33.970	8.165	8.165	0.000	0.000	0.000	0.000
200	A	400	ILE	0	0.026	-0.001	30.551	0.115	0.115	0.000	0.000	0.000	0.000
201	A	401	VAL	0	0.014	0.010	29.614	0.064	0.064	0.000	0.000	0.000	0.000
202	A	402	ARG	1	0.938	0.974	32.335	7.984	7.984	0.000	0.000	0.000	0.000
203	A	403	VAL	0	-0.072	-0.049	35.998	0.221	0.221	0.000	0.000	0.000	0.000
204	A	404	MET	0	0.026	0.025	28.618	0.078	0.078	0.000	0.000	0.000	0.000
205	A	405	LYS	1	0.876	0.944	31.842	9.679	9.679	0.000	0.000	0.000	0.000
206	A	406	LYS	1	0.856	0.941	36.231	7.777	7.777	0.000	0.000	0.000	0.000
207	A	407	LEU	0	-0.030	-0.011	36.004	0.170	0.170	0.000	0.000	0.000	0.000
208	A	408	ASP	-1	-0.805	-0.918	32.452	-9.496	-9.496	0.000	0.000	0.000	0.000
209	A	409	VAL	0	-0.051	-0.023	34.152	-0.106	-0.106	0.000	0.000	0.000	0.000
210	A	410	GLU	-1	-0.912	-0.957	30.014	-10.029	-10.029	0.000	0.000	0.000	0.000
211	A	411	ALA	0	-0.027	0.047	29.156	-0.372	-0.372	0.000	0.000	0.000	0.000
212	A	412	PRO	0	-0.068	-0.078	26.237	0.442	0.442	0.000	0.000	0.000	0.000
213	A	413	HIS	0	0.103	0.049	24.913	-0.235	-0.235	0.000	0.000	0.000	0.000
214	A	414	GLU	-1	-0.793	-0.889	18.986	-16.099	-16.099	0.000	0.000	0.000	0.000
215	A	415	VAL	0	-0.051	-0.004	22.372	0.359	0.359	0.000	0.000	0.000	0.000
216	A	416	MET	0	0.054	0.056	15.863	-0.736	-0.736	0.000	0.000	0.000	0.000
217	A	417	LEU	0	0.011	0.023	18.599	0.558	0.558	0.000	0.000	0.000	0.000
218	A	418	THR	0	-0.053	-0.026	15.683	-1.161	-1.161	0.000	0.000	0.000	0.000
219	A	419	ILE	0	-0.040	-0.030	15.236	1.187	1.187	0.000	0.000	0.000	0.000
220	A	420	ASP	-1	-0.789	-0.878	14.839	-20.469	-20.469	0.000	0.000	0.000	0.000
221	A	421	ALA	0	0.070	0.035	11.996	0.947	0.947	0.000	0.000	0.000	0.000
222	A	422	SER	0	-0.116	-0.070	14.031	0.821	0.821	0.000	0.000	0.000	0.000
223	A	423	THR	0	-0.086	-0.041	15.765	1.192	1.192	0.000	0.000	0.000	0.000
224	A	424	GLY	0	0.096	0.042	17.307	0.968	0.968	0.000	0.000	0.000	0.000
225	A	425	GLN	0	0.042	0.007	18.362	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	426	ASN	0	-0.051	-0.018	21.509	0.954	0.954	0.000	0.000	0.000	0.000
227	A	427	ALA	0	0.002	0.011	17.283	0.427	0.427	0.000	0.000	0.000	0.000
228	A	428	VAL	0	0.057	0.027	18.754	0.157	0.157	0.000	0.000	0.000	0.000
229	A	429	SER	0	-0.038	-0.015	20.608	0.601	0.601	0.000	0.000	0.000	0.000
230	A	430	GLN	0	-0.027	-0.029	21.087	0.659	0.659	0.000	0.000	0.000	0.000
231	A	431	ALA	0	0.037	0.021	19.524	0.380	0.380	0.000	0.000	0.000	0.000
232	A	432	LYS	1	0.959	0.988	21.606	12.466	12.466	0.000	0.000	0.000	0.000
233	A	433	LEU	0	-0.021	-0.027	24.653	0.507	0.507	0.000	0.000	0.000	0.000
234	A	434	PHE	0	-0.023	-0.033	23.451	0.423	0.423	0.000	0.000	0.000	0.000
235	A	435	HIS	0	0.010	0.017	23.606	0.147	0.147	0.000	0.000	0.000	0.000
236	A	436	GLU	-1	-0.931	-0.953	25.208	-10.330	-10.330	0.000	0.000	0.000	0.000
237	A	437	ALA	0	-0.092	-0.028	28.183	0.429	0.429	0.000	0.000	0.000	0.000
238	A	438	VAL	0	-0.039	-0.042	25.792	0.365	0.365	0.000	0.000	0.000	0.000
239	A	439	GLY	0	0.031	0.020	26.626	-0.154	-0.154	0.000	0.000	0.000	0.000
240	A	440	LEU	0	-0.049	-0.029	20.933	-0.141	-0.141	0.000	0.000	0.000	0.000
241	A	441	THR	0	0.021	0.004	20.863	0.271	0.271	0.000	0.000	0.000	0.000
242	A	442	GLY	0	0.030	0.017	17.124	-0.453	-0.453	0.000	0.000	0.000	0.000
243	A	443	ILE	0	-0.027	-0.010	14.117	0.627	0.627	0.000	0.000	0.000	0.000
244	A	444	THR	0	-0.020	-0.035	11.932	-1.604	-1.604	0.000	0.000	0.000	0.000
245	A	445	LEU	0	0.009	0.008	10.306	1.356	1.356	0.000	0.000	0.000	0.000
246	A	446	THR	0	0.001	-0.003	9.959	-2.859	-2.859	0.000	0.000	0.000	0.000
247	A	447	LYS	1	0.940	0.961	11.232	20.735	20.735	0.000	0.000	0.000	0.000
248	A	448	LEU	0	0.059	0.024	7.175	0.733	0.733	0.000	0.000	0.000	0.000
249	A	449	ASP	-1	-0.957	-0.957	6.775	-31.498	-31.498	0.000	0.000	0.000	0.000
250	A	450	GLY	0	0.007	0.000	8.174	2.913	2.913	0.000	0.000	0.000	0.000
251	A	451	THR	0	-0.032	-0.037	10.329	3.237	3.237	0.000	0.000	0.000	0.000
252	A	452	ALA	0	0.027	0.007	10.629	-2.002	-2.002	0.000	0.000	0.000	0.000
253	A	453	LYS	1	0.938	0.984	12.391	16.638	16.638	0.000	0.000	0.000	0.000
254	A	454	GLY	0	0.046	0.008	9.980	0.175	0.175	0.000	0.000	0.000	0.000
255	A	455	GLY	0	0.050	0.008	11.000	-1.474	-1.474	0.000	0.000	0.000	0.000
256	A	456	VAL	0	0.007	0.015	13.117	0.688	0.688	0.000	0.000	0.000	0.000
257	A	457	ILE	0	-0.055	-0.025	9.027	1.025	1.025	0.000	0.000	0.000	0.000
258	A	458	PHE	0	0.041	0.004	9.666	0.169	0.169	0.000	0.000	0.000	0.000
259	A	459	SER	0	-0.006	0.021	13.930	1.415	1.415	0.000	0.000	0.000	0.000
260	A	460	VAL	0	-0.075	-0.059	14.159	0.953	0.953	0.000	0.000	0.000	0.000
261	A	461	ALA	0	0.006	0.018	13.664	0.540	0.540	0.000	0.000	0.000	0.000
262	A	462	ASP	-1	-0.830	-0.932	15.789	-14.222	-14.222	0.000	0.000	0.000	0.000
263	A	463	GLN	0	-0.039	-0.013	18.479	1.373	1.373	0.000	0.000	0.000	0.000
264	A	464	PHE	0	-0.081	-0.044	18.940	0.826	0.826	0.000	0.000	0.000	0.000
265	A	465	GLY	0	0.035	0.030	18.753	0.570	0.570	0.000	0.000	0.000	0.000
266	A	466	ILE	0	-0.049	-0.014	17.877	0.013	0.013	0.000	0.000	0.000	0.000
267	A	467	PRO	0	0.008	0.014	15.387	-1.005	-1.005	0.000	0.000	0.000	0.000
268	A	468	ILE	0	0.010	0.012	10.113	0.295	0.295	0.000	0.000	0.000	0.000
269	A	469	ARG	1	0.828	0.904	11.395	16.199	16.199	0.000	0.000	0.000	0.000
270	A	470	TYR	0	-0.007	-0.011	9.360	-1.644	-1.644	0.000	0.000	0.000	0.000
271	A	471	ILE	0	0.027	0.015	4.230	0.759	0.854	-0.001	-0.007	-0.087	0.000
272	A	472	GLY	0	-0.048	-0.029	6.784	-1.398	-1.398	0.000	0.000	0.000	0.000
273	A	473	VAL	0	-0.077	-0.043	2.977	-2.617	-1.765	0.096	-0.259	-0.690	0.000
274	A	474	GLY	0	0.114	0.050	5.891	-1.934	-1.934	0.000	0.000	0.000	0.000
275	A	475	GLU	-1	-0.941	-0.996	8.644	-20.773	-20.773	0.000	0.000	0.000	0.000
276	A	476	ARG	1	0.866	0.950	10.622	24.105	24.105	0.000	0.000	0.000	0.000
277	A	477	ILE	0	0.027	0.006	11.081	-1.112	-1.112	0.000	0.000	0.000	0.000
278	A	478	GLU	-1	-0.848	-0.942	9.419	-24.514	-24.514	0.000	0.000	0.000	0.000
279	A	479	ASP	-1	-0.896	-0.945	6.692	-38.384	-38.384	0.000	0.000	0.000	0.000
280	A	480	LEU	0	-0.074	-0.003	6.839	-2.924	-2.924	0.000	0.000	0.000	0.000
281	A	481	ARG	1	0.966	0.974	3.454	42.903	43.173	0.001	-0.036	-0.236	0.000
282	A	482	PRO	0	0.013	0.011	6.641	-0.162	-0.162	0.000	0.000	0.000	0.000
283	A	483	PHE	0	-0.036	-0.044	6.081	-5.878	-5.878	0.000	0.000	0.000	0.000
284	A	484	LYS	1	0.985	1.022	5.843	39.534	39.534	0.000	0.000	0.000	0.000
285	A	485	ALA	0	0.027	0.025	5.994	-6.523	-6.523	0.000	0.000	0.000	0.000
286	A	486	ASP	-1	-0.847	-0.933	6.681	-32.716	-32.716	0.000	0.000	0.000	0.000
287	A	487	ASP	-1	-0.899	-0.946	3.971	-44.037	-43.873	-0.001	-0.048	-0.114	0.000
288	A	488	PHE	0	-0.091	-0.044	2.389	-24.710	-20.930	0.666	-2.261	-2.185	-0.026
289	A	489	ILE	0	0.074	0.023	3.379	-0.904	-0.674	0.000	-0.002	-0.228	-0.001
290	A	490	GLU	-1	-0.911	-0.951	5.316	-28.372	-28.372	0.000	0.000	0.000	0.000
291	A	491	ALA	0	-0.051	-0.037	1.722	1.613	-14.197	27.891	-8.150	-3.932	-0.012
292	A	492	LEU	0	-0.047	-0.014	3.312	3.503	4.327	-0.002	-0.287	-0.536	-0.002
293	A	493	PHE	0	0.037	0.000	5.655	4.271	4.271	0.000	0.000	0.000	0.000
294	A	494	ALA	0	-0.029	0.062	5.469	3.734	3.734	0.000	0.000	0.000	0.000
295	A	495	ARG	1	0.985	0.995	7.021	17.279	17.279	0.000	0.000	0.000	0.000

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