FMO DATABASE

FMODB ID: MV5LZ

Calculation Name: 4RNS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RNS

Chain ID: A

ChEMBL ID:

UniProt ID: P52679

Base Structure: X-ray

Registration Date: 2023-09-20

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2527206.290974
FMO2-HF: Nuclear repulsion	2443052.677542
FMO2-HF: Total energy	-84153.613432
FMO2-MP2: Total energy	-84403.242463

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:89:ARG)

Summations of interaction energy for fragment #1(A:89: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.
-41.337	-36.79	6.355	-4.458	-6.444	-0.016

Interaction energy analysis for fragmet #1(A:89:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.936 / q_NPA : 0.951

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	91	ASP	-1	-0.791	-0.899	3.799	-25.085	-21.532	-0.046	-1.833	-1.674	-0.006
4	A	92	PRO	0	-0.030	-0.009	6.385	0.368	0.368	0.000	0.000	0.000	0.000
5	A	93	GLY	0	0.060	0.034	10.034	0.654	0.654	0.000	0.000	0.000	0.000
6	A	94	THR	0	-0.074	-0.033	8.135	0.361	0.361	0.000	0.000	0.000	0.000
7	A	95	SER	0	-0.048	-0.007	7.532	-0.113	-0.113	0.000	0.000	0.000	0.000
8	A	96	ASN	0	0.048	0.019	9.508	-0.166	-0.166	0.000	0.000	0.000	0.000
9	A	97	ARG	1	0.798	0.907	4.936	42.169	42.169	0.000	0.000	0.000	0.000
10	A	98	ASN	0	-0.001	-0.015	9.698	2.620	2.620	0.000	0.000	0.000	0.000
11	A	99	PHE	0	-0.016	-0.009	8.307	-1.748	-1.748	0.000	0.000	0.000	0.000
12	A	100	ARG	1	0.894	0.936	12.194	21.069	21.069	0.000	0.000	0.000	0.000
13	A	101	ILE	0	0.032	0.009	14.110	-0.642	-0.642	0.000	0.000	0.000	0.000
14	A	102	ALA	0	0.001	0.018	16.792	0.868	0.868	0.000	0.000	0.000	0.000
15	A	103	ALA	0	0.025	-0.003	19.364	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	104	SER	0	0.052	0.038	22.735	0.005	0.005	0.000	0.000	0.000	0.000
17	A	105	ASP	-1	-0.686	-0.857	25.745	-10.495	-10.495	0.000	0.000	0.000	0.000
18	A	106	PHE	0	-0.008	-0.014	27.602	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	107	GLY	0	0.022	0.007	25.320	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	108	GLN	0	-0.027	-0.028	22.325	-0.419	-0.419	0.000	0.000	0.000	0.000
21	A	109	ALA	0	0.018	0.009	24.236	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	110	LEU	0	-0.068	-0.021	26.562	0.154	0.154	0.000	0.000	0.000	0.000
23	A	111	MET	0	-0.001	-0.003	19.704	-0.085	-0.085	0.000	0.000	0.000	0.000
24	A	112	LEU	0	0.024	0.002	20.175	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	113	PRO	0	0.022	0.019	22.494	-0.273	-0.273	0.000	0.000	0.000	0.000
26	A	114	ARG	1	0.836	0.931	23.485	11.404	11.404	0.000	0.000	0.000	0.000
27	A	115	LEU	0	-0.015	-0.022	17.535	-0.359	-0.359	0.000	0.000	0.000	0.000
28	A	116	TYR	0	0.008	0.014	19.756	-0.393	-0.393	0.000	0.000	0.000	0.000
29	A	117	ALA	0	0.071	0.033	21.388	-0.225	-0.225	0.000	0.000	0.000	0.000
30	A	118	THR	0	0.013	0.001	16.181	0.033	0.033	0.000	0.000	0.000	0.000
31	A	119	LEU	0	-0.024	0.000	15.540	-0.869	-0.869	0.000	0.000	0.000	0.000
32	A	120	GLU	-1	-0.921	-0.954	17.968	-14.373	-14.373	0.000	0.000	0.000	0.000
33	A	121	GLU	-1	-0.982	-0.987	19.568	-12.810	-12.810	0.000	0.000	0.000	0.000
34	A	122	THR	0	-0.133	-0.086	15.002	-0.531	-0.531	0.000	0.000	0.000	0.000
35	A	123	ALA	0	-0.053	-0.031	13.130	-1.275	-1.275	0.000	0.000	0.000	0.000
36	A	124	PRO	0	0.113	0.062	14.484	-0.469	-0.469	0.000	0.000	0.000	0.000
37	A	125	GLN	0	-0.048	-0.024	14.198	0.255	0.255	0.000	0.000	0.000	0.000
38	A	126	VAL	0	-0.067	-0.011	11.333	-1.186	-1.186	0.000	0.000	0.000	0.000
39	A	127	ARG	1	0.929	0.969	13.725	19.390	19.390	0.000	0.000	0.000	0.000
40	A	128	VAL	0	0.033	0.016	14.361	-1.415	-1.415	0.000	0.000	0.000	0.000
41	A	129	THR	0	-0.025	-0.015	16.126	1.214	1.214	0.000	0.000	0.000	0.000
42	A	130	GLY	0	0.001	0.009	17.598	-0.560	-0.560	0.000	0.000	0.000	0.000
43	A	131	VAL	0	-0.051	-0.031	17.413	0.376	0.376	0.000	0.000	0.000	0.000
44	A	132	ASN	0	0.043	0.009	20.544	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	133	LEU	0	-0.003	0.005	22.605	-0.559	-0.559	0.000	0.000	0.000	0.000
46	A	134	ARG	1	0.925	0.956	22.232	13.187	13.187	0.000	0.000	0.000	0.000
47	A	135	HIS	0	0.095	0.043	25.195	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	136	GLY	0	-0.032	0.006	24.183	0.130	0.130	0.000	0.000	0.000	0.000
49	A	137	PRO	0	0.053	0.026	22.273	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	138	LEU	0	0.053	0.019	19.128	-0.656	-0.656	0.000	0.000	0.000	0.000
51	A	139	VAL	0	0.009	-0.013	18.414	-0.911	-0.911	0.000	0.000	0.000	0.000
52	A	140	GLU	-1	-0.886	-0.950	17.075	-14.837	-14.837	0.000	0.000	0.000	0.000
53	A	141	GLU	-1	-0.861	-0.893	16.029	-17.561	-17.561	0.000	0.000	0.000	0.000
54	A	142	LEU	0	-0.078	-0.033	13.684	-1.337	-1.337	0.000	0.000	0.000	0.000
55	A	143	GLU	-1	-0.958	-0.974	12.230	-22.534	-22.534	0.000	0.000	0.000	0.000
56	A	144	SER	0	0.021	-0.007	11.927	-2.329	-2.329	0.000	0.000	0.000	0.000
57	A	145	GLY	0	-0.043	-0.017	9.525	-1.678	-1.678	0.000	0.000	0.000	0.000
58	A	146	SER	0	-0.098	-0.063	10.358	-1.031	-1.031	0.000	0.000	0.000	0.000
59	A	147	ILE	0	-0.026	-0.019	13.000	1.160	1.160	0.000	0.000	0.000	0.000
60	A	148	ASP	-1	-0.832	-0.893	8.965	-30.378	-30.378	0.000	0.000	0.000	0.000
61	A	149	ILE	0	-0.014	-0.018	11.532	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	150	ALA	0	0.014	0.027	14.717	0.560	0.560	0.000	0.000	0.000	0.000
63	A	151	PHE	0	-0.039	-0.028	18.360	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	152	GLY	0	0.014	-0.004	21.096	0.463	0.463	0.000	0.000	0.000	0.000
65	A	153	GLY	0	0.052	0.017	24.685	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	154	PHE	0	0.003	0.002	22.215	0.206	0.206	0.000	0.000	0.000	0.000
67	A	155	PRO	0	-0.009	0.012	25.144	-0.350	-0.350	0.000	0.000	0.000	0.000
68	A	156	THR	0	0.041	0.013	25.181	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	157	LEU	0	-0.057	-0.013	20.027	-0.353	-0.353	0.000	0.000	0.000	0.000
70	A	158	SER	0	-0.015	-0.018	22.791	0.032	0.032	0.000	0.000	0.000	0.000
71	A	159	ALA	0	0.037	0.017	21.560	-0.443	-0.443	0.000	0.000	0.000	0.000
72	A	160	GLY	0	0.040	0.027	18.074	-0.276	-0.276	0.000	0.000	0.000	0.000
73	A	161	ILE	0	-0.064	-0.027	16.509	-1.353	-1.353	0.000	0.000	0.000	0.000
74	A	162	LYS	1	0.940	0.987	14.675	18.169	18.169	0.000	0.000	0.000	0.000
75	A	163	THR	0	-0.018	-0.016	17.683	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	164	GLN	0	0.042	0.011	19.109	-0.542	-0.542	0.000	0.000	0.000	0.000
77	A	165	THR	0	0.000	-0.007	21.040	-0.235	-0.235	0.000	0.000	0.000	0.000
78	A	166	LEU	0	-0.054	-0.020	21.092	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	167	PHE	0	-0.039	-0.024	25.044	0.304	0.304	0.000	0.000	0.000	0.000
80	A	168	ARG	1	0.970	0.998	28.773	9.345	9.345	0.000	0.000	0.000	0.000
81	A	169	GLU	-1	-0.794	-0.891	31.642	-9.293	-9.293	0.000	0.000	0.000	0.000
82	A	170	GLU	-1	-0.804	-0.874	33.382	-8.442	-8.442	0.000	0.000	0.000	0.000
83	A	171	TYR	0	-0.048	-0.064	34.215	-0.164	-0.164	0.000	0.000	0.000	0.000
84	A	172	VAL	0	-0.038	-0.017	38.587	0.170	0.170	0.000	0.000	0.000	0.000
85	A	173	CYS	0	-0.040	-0.007	41.368	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	174	VAL	0	0.004	0.005	41.806	0.012	0.012	0.000	0.000	0.000	0.000
87	A	175	MET	0	0.009	0.008	44.553	0.022	0.022	0.000	0.000	0.000	0.000
88	A	176	ARG	1	0.906	0.961	47.240	6.315	6.315	0.000	0.000	0.000	0.000
89	A	177	GLN	0	-0.038	-0.029	48.311	0.194	0.194	0.000	0.000	0.000	0.000
90	A	178	SER	0	-0.018	-0.010	50.891	0.096	0.096	0.000	0.000	0.000	0.000
91	A	179	HIS	0	0.058	0.056	50.540	0.087	0.087	0.000	0.000	0.000	0.000
92	A	180	PRO	0	0.010	-0.007	53.468	0.051	0.051	0.000	0.000	0.000	0.000
93	A	181	ALA	0	-0.001	-0.014	53.631	0.079	0.079	0.000	0.000	0.000	0.000
94	A	182	LEU	0	-0.049	0.006	51.872	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	183	THR	0	-0.076	-0.032	54.491	0.025	0.025	0.000	0.000	0.000	0.000
96	A	184	HIS	0	-0.026	-0.006	57.099	0.115	0.115	0.000	0.000	0.000	0.000
97	A	185	GLY	0	0.033	0.024	55.857	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	186	LEU	0	-0.033	-0.049	51.185	0.009	0.009	0.000	0.000	0.000	0.000
99	A	187	ASP	-1	-0.864	-0.920	53.308	-5.691	-5.691	0.000	0.000	0.000	0.000
100	A	188	LEU	0	0.029	-0.004	50.826	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	189	GLU	-1	-0.797	-0.906	53.201	-5.736	-5.736	0.000	0.000	0.000	0.000
102	A	190	ALA	0	0.020	0.022	55.808	0.009	0.009	0.000	0.000	0.000	0.000
103	A	191	PHE	0	0.014	-0.002	46.101	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	192	ARG	1	0.822	0.892	51.320	5.871	5.871	0.000	0.000	0.000	0.000
105	A	193	GLN	0	-0.015	0.012	52.364	-0.029	-0.029	0.000	0.000	0.000	0.000
106	A	194	CYS	0	-0.077	-0.021	51.147	0.036	0.036	0.000	0.000	0.000	0.000
107	A	195	ARG	1	0.930	0.963	49.525	5.944	5.944	0.000	0.000	0.000	0.000
108	A	196	HIS	1	0.867	0.943	45.266	6.632	6.632	0.000	0.000	0.000	0.000
109	A	197	ILE	0	-0.004	0.011	40.389	0.041	0.041	0.000	0.000	0.000	0.000
110	A	198	ILE	0	0.010	0.004	39.351	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	199	VAL	0	-0.036	-0.024	34.000	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	200	THR	0	-0.015	-0.014	34.986	0.087	0.087	0.000	0.000	0.000	0.000
113	A	201	ALA	0	-0.041	-0.045	31.146	-0.268	-0.268	0.000	0.000	0.000	0.000
114	A	202	HIS	0	0.027	0.007	31.345	-0.243	-0.243	0.000	0.000	0.000	0.000
115	A	203	GLU	-1	-0.867	-0.927	31.411	-9.500	-9.500	0.000	0.000	0.000	0.000
116	A	204	PHE	0	-0.084	-0.043	26.999	-0.414	-0.414	0.000	0.000	0.000	0.000
117	A	205	ASN	0	-0.054	-0.015	26.854	-0.340	-0.340	0.000	0.000	0.000	0.000
118	A	206	HIS	0	0.040	0.018	26.218	-0.150	-0.150	0.000	0.000	0.000	0.000
119	A	207	VAL	0	0.034	-0.013	28.574	0.314	0.314	0.000	0.000	0.000	0.000
120	A	208	HIS	0	0.001	0.039	30.684	0.185	0.185	0.000	0.000	0.000	0.000
121	A	209	GLU	-1	-0.848	-0.918	31.291	-9.525	-9.525	0.000	0.000	0.000	0.000
122	A	210	GLN	0	-0.026	-0.016	33.201	0.401	0.401	0.000	0.000	0.000	0.000
123	A	211	VAL	0	-0.016	-0.007	36.301	0.282	0.282	0.000	0.000	0.000	0.000
124	A	212	GLU	-1	-0.813	-0.912	36.162	-8.333	-8.333	0.000	0.000	0.000	0.000
125	A	213	ALA	0	0.011	-0.005	38.507	0.234	0.234	0.000	0.000	0.000	0.000
126	A	214	ARG	1	0.887	0.944	40.411	7.474	7.474	0.000	0.000	0.000	0.000
127	A	215	LEU	0	-0.035	-0.023	40.860	0.219	0.219	0.000	0.000	0.000	0.000
128	A	216	LEU	0	-0.010	-0.008	41.219	0.191	0.191	0.000	0.000	0.000	0.000
129	A	217	GLU	-1	-0.980	-0.963	44.546	-6.733	-6.733	0.000	0.000	0.000	0.000
130	A	218	LEU	0	-0.035	-0.012	46.500	0.179	0.179	0.000	0.000	0.000	0.000
131	A	219	LEU	0	-0.049	-0.022	45.955	0.190	0.190	0.000	0.000	0.000	0.000
132	A	220	PRO	0	0.013	0.017	49.182	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	221	PRO	0	0.092	0.050	49.209	-0.085	-0.085	0.000	0.000	0.000	0.000
134	A	222	GLU	-1	-0.915	-0.963	49.794	-5.941	-5.941	0.000	0.000	0.000	0.000
135	A	223	SER	0	-0.107	-0.075	50.467	0.053	0.053	0.000	0.000	0.000	0.000
136	A	224	ILE	0	-0.028	-0.008	44.524	-0.093	-0.093	0.000	0.000	0.000	0.000
137	A	225	ARG	1	0.917	0.983	46.993	6.287	6.287	0.000	0.000	0.000	0.000
138	A	226	PHE	0	-0.009	-0.013	42.806	0.003	0.003	0.000	0.000	0.000	0.000
139	A	227	THR	0	0.050	0.013	38.926	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	228	THR	0	-0.049	-0.027	36.177	-0.085	-0.085	0.000	0.000	0.000	0.000
141	A	229	GLU	-1	-0.846	-0.909	31.689	-9.530	-9.530	0.000	0.000	0.000	0.000
142	A	230	ASN	0	-0.096	-0.032	30.858	-0.539	-0.539	0.000	0.000	0.000	0.000
143	A	231	PHE	0	0.053	0.011	30.471	0.268	0.268	0.000	0.000	0.000	0.000
144	A	232	LEU	0	-0.003	0.018	30.408	0.309	0.309	0.000	0.000	0.000	0.000
145	A	233	VAL	0	0.003	0.007	34.226	0.218	0.218	0.000	0.000	0.000	0.000
146	A	234	SER	0	-0.031	-0.060	36.428	0.263	0.263	0.000	0.000	0.000	0.000
147	A	235	ALA	0	0.023	0.002	37.345	0.228	0.228	0.000	0.000	0.000	0.000
148	A	236	VAL	0	0.014	0.011	37.857	0.186	0.186	0.000	0.000	0.000	0.000
149	A	237	ILE	0	0.029	0.008	40.258	0.206	0.206	0.000	0.000	0.000	0.000
150	A	238	ALA	0	-0.031	-0.012	42.185	0.204	0.204	0.000	0.000	0.000	0.000
151	A	239	GLU	-1	-0.773	-0.863	42.295	-7.439	-7.439	0.000	0.000	0.000	0.000
152	A	240	GLU	-1	-0.946	-0.963	44.282	-6.806	-6.806	0.000	0.000	0.000	0.000
153	A	241	THR	0	-0.110	-0.060	46.449	0.184	0.184	0.000	0.000	0.000	0.000
154	A	242	ASP	-1	-0.831	-0.934	48.173	-6.153	-6.153	0.000	0.000	0.000	0.000
155	A	243	VAL	0	-0.077	-0.033	45.198	0.073	0.073	0.000	0.000	0.000	0.000
156	A	244	ILE	0	-0.016	-0.014	45.677	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	245	LEU	0	-0.005	0.010	38.856	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	246	THR	0	-0.015	-0.012	40.139	0.122	0.122	0.000	0.000	0.000	0.000
159	A	247	ILE	0	-0.013	-0.010	36.589	-0.198	-0.198	0.000	0.000	0.000	0.000
160	A	248	PRO	0	0.032	0.016	32.703	0.149	0.149	0.000	0.000	0.000	0.000
161	A	249	SER	0	0.010	-0.004	35.412	0.071	0.071	0.000	0.000	0.000	0.000
162	A	250	ARG	1	0.837	0.899	30.906	10.042	10.042	0.000	0.000	0.000	0.000
163	A	251	LEU	0	-0.030	-0.001	33.180	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	252	ALA	0	0.051	0.020	34.927	0.135	0.135	0.000	0.000	0.000	0.000
165	A	253	ARG	1	0.902	0.941	37.157	7.850	7.850	0.000	0.000	0.000	0.000
166	A	254	TRP	0	-0.042	-0.016	33.855	0.147	0.147	0.000	0.000	0.000	0.000
167	A	255	PHE	0	0.023	-0.006	35.431	0.003	0.003	0.000	0.000	0.000	0.000
168	A	256	ALA	0	0.025	0.021	39.481	0.195	0.195	0.000	0.000	0.000	0.000
169	A	257	ASN	0	-0.059	-0.016	38.256	0.345	0.345	0.000	0.000	0.000	0.000
170	A	258	ARG	1	0.809	0.878	39.603	7.859	7.859	0.000	0.000	0.000	0.000
171	A	259	GLY	0	-0.052	-0.021	43.439	0.118	0.118	0.000	0.000	0.000	0.000
172	A	260	GLY	0	0.038	0.032	44.916	0.155	0.155	0.000	0.000	0.000	0.000
173	A	261	LEU	0	-0.026	-0.013	41.706	0.120	0.120	0.000	0.000	0.000	0.000
174	A	262	THR	0	-0.009	-0.008	45.611	0.002	0.002	0.000	0.000	0.000	0.000
175	A	263	ILE	0	-0.015	-0.016	41.692	-0.066	-0.066	0.000	0.000	0.000	0.000
176	A	264	PHE	0	-0.020	-0.013	45.312	0.140	0.140	0.000	0.000	0.000	0.000
177	A	265	PRO	0	0.032	-0.001	45.316	-0.160	-0.160	0.000	0.000	0.000	0.000
178	A	266	VAL	0	0.046	0.016	42.500	0.096	0.096	0.000	0.000	0.000	0.000
179	A	267	PRO	0	-0.030	0.003	45.847	0.022	0.022	0.000	0.000	0.000	0.000
180	A	268	ILE	0	-0.017	-0.015	44.195	0.111	0.111	0.000	0.000	0.000	0.000
181	A	269	GLU	-1	-0.901	-0.948	43.893	-7.237	-7.237	0.000	0.000	0.000	0.000
182	A	270	LEU	0	-0.036	-0.024	39.829	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	271	PRO	0	0.022	0.018	36.724	0.013	0.013	0.000	0.000	0.000	0.000
184	A	272	SER	0	-0.031	-0.034	35.806	-0.204	-0.204	0.000	0.000	0.000	0.000
185	A	273	ILE	0	-0.012	-0.010	30.381	-0.204	-0.204	0.000	0.000	0.000	0.000
186	A	274	GLU	-1	-0.945	-0.984	28.467	-10.531	-10.531	0.000	0.000	0.000	0.000
187	A	275	VAL	0	-0.034	0.004	25.247	-0.278	-0.278	0.000	0.000	0.000	0.000
188	A	276	LYS	1	0.932	0.961	22.627	11.864	11.864	0.000	0.000	0.000	0.000
189	A	277	GLN	0	-0.018	-0.005	17.181	-0.621	-0.621	0.000	0.000	0.000	0.000
190	A	278	TYR	0	-0.006	-0.011	18.064	0.225	0.225	0.000	0.000	0.000	0.000
191	A	279	TRP	0	-0.008	-0.022	12.090	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	280	HIS	0	0.155	0.077	12.298	-0.231	-0.231	0.000	0.000	0.000	0.000
193	A	281	GLU	-1	-0.886	-0.945	12.042	-19.176	-19.176	0.000	0.000	0.000	0.000
194	A	282	ARG	1	0.853	0.948	8.283	26.475	26.475	0.000	0.000	0.000	0.000
195	A	283	TYR	0	-0.049	-0.030	6.133	-5.330	-5.330	0.000	0.000	0.000	0.000
196	A	284	ASP	-1	-0.906	-0.963	8.318	-23.611	-23.611	0.000	0.000	0.000	0.000
197	A	285	LYS	1	0.972	0.967	6.573	28.714	28.714	0.000	0.000	0.000	0.000
198	A	286	ASP	-1	-0.820	-0.899	3.188	-71.926	-70.060	0.033	-0.946	-0.953	-0.008
199	A	287	PRO	0	0.005	-0.010	1.873	4.061	3.054	6.369	-1.654	-3.708	-0.002
200	A	288	GLY	0	0.026	0.020	4.577	5.003	5.138	-0.001	-0.025	-0.109	0.000
201	A	289	ASN	0	-0.001	-0.011	6.316	6.924	6.924	0.000	0.000	0.000	0.000
202	A	290	ILE	0	-0.032	0.000	6.813	3.733	3.733	0.000	0.000	0.000	0.000
203	A	291	TRP	0	-0.024	-0.013	8.414	2.228	2.228	0.000	0.000	0.000	0.000
204	A	292	LEU	0	0.043	0.021	10.008	2.215	2.215	0.000	0.000	0.000	0.000
205	A	293	ARG	1	0.907	0.956	10.188	26.380	26.380	0.000	0.000	0.000	0.000
206	A	294	ARG	1	0.897	0.956	12.969	18.377	18.377	0.000	0.000	0.000	0.000
207	A	295	VAL	0	0.013	-0.002	13.945	1.376	1.376	0.000	0.000	0.000	0.000
208	A	296	ILE	0	0.042	0.018	16.344	1.166	1.166	0.000	0.000	0.000	0.000
209	A	297	ALA	0	-0.054	-0.025	17.839	0.910	0.910	0.000	0.000	0.000	0.000
210	A	298	LYS	1	0.862	0.939	17.193	16.090	16.090	0.000	0.000	0.000	0.000
211	A	299	ILE	0	-0.006	0.016	20.557	0.542	0.542	0.000	0.000	0.000	0.000
212	A	300	GLY	0	0.038	0.034	22.981	0.287	0.287	0.000	0.000	0.000	0.000
213	A	301	PHE	0	0.023	-0.005	23.337	0.207	0.207	0.000	0.000	0.000	0.000
214	A	302	GLN	0	0.020	0.024	28.227	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:89:ARG)