FMO DATABASE

FMODB ID: 7JQRK

Calculation Name: 2V0Z-O-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: aliskiren

ligand 3-letter code: C41

PDB ID: 2V0Z

Chain ID: O

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5271470.50604
FMO2-HF: Nuclear repulsion	5140399.695045
FMO2-HF: Total energy	-131070.810995
FMO2-MP2: Total energy	-131450.637951

3D Structure

Snapshot

Ligand structure

C41

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.
-196.533	-166.585	145.202	-53.159	-121.988	0.257

Interactive mode: IFIE and PIEDA for fragment #331(O:1327:C41 )

Summations of interaction energy for fragment #331(O:1327:C41 )

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.
-196.533	-166.585	145.202	-53.159	-121.988	-0.257

Interaction energy analysis for fragmet #331(O:1327:C41 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.257 / q_NPA : -0.133

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].
1	O	2	SER	1	0.784	0.892	18.111	1.098	1.098	0.000	0.000	0.000	0.000
2	O	3	SER	0	0.049	0.025	15.211	-0.106	-0.106	0.000	0.000	0.000	0.000
3	O	4	VAL	0	0.010	0.015	11.428	0.107	0.107	0.000	0.000	0.000	0.000
4	O	5	ILE	0	0.021	0.012	11.991	-0.145	-0.145	0.000	0.000	0.000	0.000
5	O	6	LEU	0	-0.069	-0.032	6.231	-0.062	-0.062	0.000	0.000	0.000	0.000
6	O	7	THR	0	-0.017	-0.005	8.798	-0.008	-0.008	0.000	0.000	0.000	0.000
7	O	8	ASN	0	-0.017	-0.003	6.746	1.036	1.036	0.000	0.000	0.000	0.000
8	O	9	TYR	0	0.040	0.012	5.697	-0.879	-0.879	0.000	0.000	0.000	0.000
9	O	10	MET	0	-0.037	-0.037	6.786	0.918	0.918	0.000	0.000	0.000	0.000
10	O	11	ASP	-1	-0.819	-0.891	6.266	0.504	0.504	0.000	0.000	0.000	0.000
11	O	12	THR	0	-0.108	-0.064	4.492	-0.789	-0.311	0.000	-0.166	-0.312	0.000
12	O	13	GLN	0	0.029	0.014	2.156	-8.559	-5.669	11.478	-5.367	-9.001	-0.001
13	O	14	TYR	0	0.028	0.016	2.031	-8.055	-11.078	7.182	0.673	-4.832	0.020
14	O	15	TYR	0	-0.028	-0.034	3.227	-3.055	-1.753	0.067	-0.484	-0.885	-0.003
15	O	16	GLY	0	0.039	0.020	5.766	0.184	0.184	0.000	0.000	0.000	0.000
16	O	17	GLU	-1	-0.887	-0.937	9.277	-0.271	-0.271	0.000	0.000	0.000	0.000
17	O	18	ILE	0	-0.032	-0.008	10.411	-0.201	-0.201	0.000	0.000	0.000	0.000
18	O	19	GLY	0	-0.015	-0.006	13.390	0.155	0.155	0.000	0.000	0.000	0.000
19	O	20	ILE	0	-0.019	-0.022	12.513	-0.116	-0.116	0.000	0.000	0.000	0.000
20	O	21	GLY	0	0.049	0.026	16.887	0.078	0.078	0.000	0.000	0.000	0.000
21	O	22	THR	0	-0.071	-0.011	20.480	-0.005	-0.005	0.000	0.000	0.000	0.000
22	O	23	PRO	0	0.013	-0.029	24.012	0.025	0.025	0.000	0.000	0.000	0.000
23	O	24	PRO	0	-0.014	-0.010	19.592	-0.010	-0.010	0.000	0.000	0.000	0.000
24	O	25	GLN	0	0.028	0.023	17.749	0.062	0.062	0.000	0.000	0.000	0.000
25	O	26	THR	0	-0.007	-0.015	15.636	-0.083	-0.083	0.000	0.000	0.000	0.000
26	O	27	PHE	0	-0.019	0.000	10.782	0.074	0.074	0.000	0.000	0.000	0.000
27	O	28	LYS	1	0.838	0.922	8.720	-0.751	-0.751	0.000	0.000	0.000	0.000
28	O	29	VAL	0	-0.012	-0.019	6.251	0.095	0.095	0.000	0.000	0.000	0.000
29	O	30	VAL	0	0.067	0.037	2.242	-1.207	-1.480	6.534	-1.314	-4.947	0.000
30	O	31	PHE	0	-0.019	-0.010	4.366	-0.656	-0.357	0.000	-0.033	-0.265	0.000
31	O	32	ASP	-1	-0.680	-0.808	1.755	-49.264	-53.870	22.538	-8.313	-9.619	-0.089
32	O	33	THR	0	-0.025	-0.019	4.364	0.241	0.541	0.000	-0.039	-0.261	0.000
33	O	34	GLY	0	0.025	0.024	2.381	0.763	1.682	3.559	-2.066	-2.412	0.013
34	O	35	SER	0	-0.063	-0.053	1.830	-13.945	-13.722	15.323	-5.428	-10.117	-0.051
35	O	36	SER	0	0.015	-0.013	3.141	1.131	0.813	0.028	1.002	-0.712	-0.001
36	O	37	ASN	0	-0.013	-0.005	5.097	0.315	0.481	-0.001	-0.002	-0.163	0.000
37	O	38	VAL	0	0.031	0.022	6.940	-0.720	-0.720	0.000	0.000	0.000	0.000
38	O	39	TRP	0	-0.055	-0.035	3.587	0.109	0.600	0.006	-0.073	-0.424	0.000
39	O	40	VAL	0	0.042	0.030	7.868	-0.121	-0.121	0.000	0.000	0.000	0.000
40	O	41	PRO	0	0.057	0.019	8.787	-0.022	-0.022	0.000	0.000	0.000	0.000
41	O	42	SER	0	-0.042	-0.023	11.111	0.024	0.024	0.000	0.000	0.000	0.000
42	O	43	SER	0	-0.011	-0.040	14.676	0.057	0.057	0.000	0.000	0.000	0.000
43	O	44	LYS	1	0.856	0.936	17.897	0.396	0.396	0.000	0.000	0.000	0.000
44	O	52	CYS	0	-0.035	0.000	10.388	-0.002	-0.002	0.000	0.000	0.000	0.000
45	O	46	SER	0	0.021	0.013	16.574	0.041	0.041	0.000	0.000	0.000	0.000
46	O	47	ARG	1	0.986	0.977	17.024	-0.052	-0.052	0.000	0.000	0.000	0.000
47	O	48	LEU	0	-0.027	-0.018	17.371	0.033	0.033	0.000	0.000	0.000	0.000
48	O	49	TYR	0	-0.046	-0.038	13.094	0.061	0.061	0.000	0.000	0.000	0.000
49	O	50	THR	0	-0.007	-0.022	11.533	-0.017	-0.017	0.000	0.000	0.000	0.000
50	O	51	ALA	0	0.089	0.042	8.493	0.014	0.014	0.000	0.000	0.000	0.000
51	O	53	VAL	0	-0.093	-0.036	13.324	-0.032	-0.032	0.000	0.000	0.000	0.000
52	O	54	TYR	0	-0.068	-0.042	11.135	0.012	0.012	0.000	0.000	0.000	0.000
53	O	55	HIS	0	-0.019	0.003	6.481	-0.139	-0.139	0.000	0.000	0.000	0.000
54	O	56	LYS	1	0.808	0.909	11.585	0.116	0.116	0.000	0.000	0.000	0.000
55	O	57	LEU	0	-0.034	-0.021	12.902	-0.066	-0.066	0.000	0.000	0.000	0.000
56	O	58	PHE	0	-0.013	0.001	14.796	-0.014	-0.014	0.000	0.000	0.000	0.000
57	O	59	ASP	-1	-0.816	-0.884	16.398	-0.301	-0.301	0.000	0.000	0.000	0.000
58	O	60	ALA	0	-0.015	-0.017	19.765	-0.022	-0.022	0.000	0.000	0.000	0.000
59	O	61	SER	0	-0.086	-0.065	21.470	0.007	0.007	0.000	0.000	0.000	0.000
60	O	62	ASP	-1	-0.909	-0.929	23.001	-0.216	-0.216	0.000	0.000	0.000	0.000
61	O	63	SER	0	-0.068	-0.054	21.914	-0.011	-0.011	0.000	0.000	0.000	0.000
62	O	64	SER	0	-0.036	-0.021	24.009	0.002	0.002	0.000	0.000	0.000	0.000
63	O	65	SER	0	-0.061	-0.046	22.590	0.022	0.022	0.000	0.000	0.000	0.000
64	O	66	TYR	0	-0.041	-0.005	18.970	-0.024	-0.024	0.000	0.000	0.000	0.000
65	O	67	LYS	1	0.868	0.919	21.884	0.580	0.580	0.000	0.000	0.000	0.000
66	O	68	HIS	0	-0.007	0.003	20.420	-0.034	-0.034	0.000	0.000	0.000	0.000
67	O	69	ASN	0	0.822	0.879	17.189	0.491	0.491	0.000	0.000	0.000	0.000
68	O	70	GLY	0	0.061	0.059	18.577	0.041	0.041	0.000	0.000	0.000	0.000
69	O	71	THR	0	-0.044	-0.023	14.677	0.045	0.045	0.000	0.000	0.000	0.000
70	O	72	GLU	-1	-0.892	-0.933	13.845	-0.395	-0.395	0.000	0.000	0.000	0.000
71	O	73	LEU	0	-0.028	-0.013	8.231	-0.057	-0.057	0.000	0.000	0.000	0.000
72	O	74	THR	0	-0.009	-0.015	8.172	0.094	0.094	0.000	0.000	0.000	0.000
73	O	75	LEU	0	-0.012	0.001	4.738	-0.334	-0.143	-0.001	-0.006	-0.183	0.000
74	O	76	ARG	1	0.948	0.978	3.450	0.733	1.430	0.008	-0.113	-0.592	0.000
75	O	77	TYR	0	0.066	0.019	2.039	-19.398	-10.638	11.667	-6.236	-14.191	-0.026
76	O	78	SER	0	-0.001	-0.006	2.049	-10.846	-9.458	6.091	-1.401	-6.078	0.019
77	O	79	THR	0	0.003	-0.001	3.235	-5.275	-3.200	0.125	-0.675	-1.525	0.002
78	O	80	GLY	0	0.035	0.017	5.292	-0.735	-0.580	-0.001	-0.007	-0.147	0.000
79	O	81	THR	0	-0.079	-0.048	6.129	-0.016	-0.016	0.000	0.000	0.000	0.000
80	O	82	VAL	0	0.005	0.023	6.223	0.242	0.242	0.000	0.000	0.000	0.000
81	O	83	SER	0	-0.024	-0.032	8.797	-0.324	-0.324	0.000	0.000	0.000	0.000
82	O	84	GLY	0	0.031	0.013	11.832	0.046	0.046	0.000	0.000	0.000	0.000
83	O	85	PHE	0	-0.060	-0.006	13.412	0.037	0.037	0.000	0.000	0.000	0.000
84	O	86	LEU	0	-0.013	-0.003	11.133	-0.093	-0.093	0.000	0.000	0.000	0.000
85	O	87	SER	0	-0.041	-0.039	14.629	0.164	0.164	0.000	0.000	0.000	0.000
86	O	88	GLN	0	0.035	0.022	16.263	-0.093	-0.093	0.000	0.000	0.000	0.000
87	O	89	ASP	-1	-0.683	-0.791	18.529	-0.505	-0.505	0.000	0.000	0.000	0.000
88	O	90	ILE	0	-0.010	-0.004	19.202	-0.083	-0.083	0.000	0.000	0.000	0.000
89	O	91	ILE	0	0.014	0.009	13.270	-0.012	-0.012	0.000	0.000	0.000	0.000
90	O	92	THR	0	-0.034	-0.019	16.614	0.040	0.040	0.000	0.000	0.000	0.000
91	O	93	VAL	0	0.042	0.016	13.054	-0.028	-0.028	0.000	0.000	0.000	0.000
92	O	94	GLY	0	0.055	0.030	15.626	-0.012	-0.012	0.000	0.000	0.000	0.000
93	O	95	GLY	0	-0.037	-0.022	17.275	0.076	0.076	0.000	0.000	0.000	0.000
94	O	96	ILE	0	-0.025	-0.015	18.829	0.051	0.051	0.000	0.000	0.000	0.000
95	O	97	THR	0	-0.003	0.013	18.975	-0.048	-0.048	0.000	0.000	0.000	0.000
96	O	98	VAL	0	0.046	0.017	16.500	0.032	0.032	0.000	0.000	0.000	0.000
97	O	99	THR	0	-0.040	-0.013	18.930	0.024	0.024	0.000	0.000	0.000	0.000
98	O	100	GLN	0	-0.013	-0.007	12.910	0.012	0.012	0.000	0.000	0.000	0.000
99	O	101	MET	0	-0.033	-0.019	14.295	0.117	0.117	0.000	0.000	0.000	0.000
100	O	102	PHE	0	-0.027	-0.009	12.127	-0.261	-0.261	0.000	0.000	0.000	0.000
101	O	103	GLY	0	0.033	0.002	11.230	0.190	0.190	0.000	0.000	0.000	0.000
102	O	104	GLU	-1	-0.712	-0.833	11.476	-0.585	-0.585	0.000	0.000	0.000	0.000
103	O	105	VAL	0	-0.039	-0.016	8.225	0.046	0.046	0.000	0.000	0.000	0.000
104	O	106	THR	0	0.029	-0.002	11.551	0.088	0.088	0.000	0.000	0.000	0.000
105	O	107	GLU	-1	-0.851	-0.891	12.683	-0.077	-0.077	0.000	0.000	0.000	0.000
106	O	108	MET	0	0.027	0.007	7.506	-0.162	-0.162	0.000	0.000	0.000	0.000
107	O	109	PRO	0	-0.013	0.010	7.925	0.060	0.060	0.000	0.000	0.000	0.000
108	O	110	ALA	0	0.029	-0.003	8.080	0.005	0.005	0.000	0.000	0.000	0.000
109	O	111	LEU	0	-0.034	0.008	6.365	0.022	0.022	0.000	0.000	0.000	0.000
110	O	112	PRO	0	0.041	0.002	2.330	-1.324	-0.068	0.850	-0.528	-1.579	0.002
111	O	113	PHE	0	0.059	0.007	3.457	-2.402	-0.819	0.070	-0.449	-1.204	-0.002
112	O	114	MET	0	-0.018	0.006	4.852	-0.042	0.028	-0.001	-0.006	-0.063	0.000
113	O	115	LEU	0	-0.060	-0.025	2.579	-0.363	0.218	0.762	-0.317	-1.025	0.000
114	O	116	ALA	0	-0.003	0.019	2.269	-1.779	-0.184	1.437	-1.124	-1.909	-0.013
115	O	117	GLU	-1	-0.775	-0.865	3.415	0.434	0.499	0.063	0.191	-0.319	0.000
116	O	118	PHE	0	-0.049	-0.019	2.680	-9.571	-3.684	4.031	-2.270	-7.648	0.005
117	O	119	ASP	-1	-0.763	-0.886	6.404	0.024	0.024	0.000	0.000	0.000	0.000
118	O	120	GLY	0	0.010	-0.009	5.582	0.034	0.034	0.000	0.000	0.000	0.000
119	O	121	VAL	0	-0.053	-0.008	2.208	-0.067	-1.300	5.126	-0.653	-3.240	0.001
120	O	122	VAL	0	0.012	-0.003	4.526	0.520	0.636	-0.001	-0.014	-0.101	0.000
121	O	123	GLY	0	-0.007	0.004	5.817	-0.974	-0.974	0.000	0.000	0.000	0.000
122	O	124	MET	0	-0.053	-0.030	6.572	1.616	1.616	0.000	0.000	0.000	0.000
123	O	125	GLY	0	0.032	0.027	5.815	0.595	0.595	0.000	0.000	0.000	0.000
124	O	126	PHE	0	-0.023	0.006	6.884	0.434	0.434	0.000	0.000	0.000	0.000
125	O	127	ILE	0	0.037	0.024	6.963	-0.042	-0.042	0.000	0.000	0.000	0.000
126	O	128	GLU	-1	-0.849	-0.915	8.080	-0.356	-0.356	0.000	0.000	0.000	0.000
127	O	129	GLN	0	-0.030	-0.008	2.251	-3.420	-2.285	2.593	-0.954	-2.774	0.005
128	O	130	ALA	0	0.002	0.026	3.133	-2.296	-1.221	0.177	-0.507	-0.746	-0.004
129	O	131	ILE	0	-0.004	-0.004	2.374	0.104	0.577	1.144	-0.253	-1.363	0.002
130	O	132	GLY	0	0.022	-0.001	5.559	-0.082	-0.082	0.000	0.000	0.000	0.000
131	O	133	ARG	1	0.775	0.865	8.132	0.351	0.351	0.000	0.000	0.000	0.000
132	O	134	VAL	0	-0.005	0.005	9.553	0.068	0.068	0.000	0.000	0.000	0.000
133	O	135	THR	0	0.007	0.001	9.751	-0.182	-0.182	0.000	0.000	0.000	0.000
134	O	136	PRO	0	0.041	0.039	8.350	-0.003	-0.003	0.000	0.000	0.000	0.000
135	O	137	ILE	0	0.045	0.020	10.680	0.280	0.280	0.000	0.000	0.000	0.000
136	O	138	PHE	0	-0.003	-0.003	12.632	0.216	0.216	0.000	0.000	0.000	0.000
137	O	139	ASP	-1	-0.736	-0.837	12.173	-1.411	-1.411	0.000	0.000	0.000	0.000
138	O	140	ASN	0	0.009	-0.005	14.924	0.303	0.303	0.000	0.000	0.000	0.000
139	O	141	ILE	0	-0.004	0.003	15.673	0.133	0.133	0.000	0.000	0.000	0.000
140	O	142	ILE	0	-0.044	-0.019	17.850	0.128	0.128	0.000	0.000	0.000	0.000
141	O	143	SER	0	-0.047	-0.038	18.352	0.133	0.133	0.000	0.000	0.000	0.000
142	O	144	GLN	0	-0.070	-0.042	20.816	0.010	0.010	0.000	0.000	0.000	0.000
143	O	145	GLY	0	0.003	0.009	22.589	0.054	0.054	0.000	0.000	0.000	0.000
144	O	146	VAL	0	-0.075	-0.024	21.810	0.023	0.023	0.000	0.000	0.000	0.000
145	O	147	LEU	0	-0.039	-0.036	18.435	-0.053	-0.053	0.000	0.000	0.000	0.000
146	O	148	LYS	1	0.815	0.909	19.840	0.982	0.982	0.000	0.000	0.000	0.000
147	O	149	GLU	-1	-0.750	-0.869	22.400	-0.653	-0.653	0.000	0.000	0.000	0.000
148	O	150	ASP	-1	-0.848	-0.929	17.049	-1.266	-1.266	0.000	0.000	0.000	0.000
149	O	151	VAL	0	-0.023	-0.020	17.470	-0.042	-0.042	0.000	0.000	0.000	0.000
150	O	152	PHE	0	-0.005	0.006	10.879	0.090	0.090	0.000	0.000	0.000	0.000
151	O	153	SER	0	0.028	-0.006	12.672	-0.063	-0.063	0.000	0.000	0.000	0.000
152	O	154	PHE	0	-0.020	-0.012	5.776	-0.041	-0.041	0.000	0.000	0.000	0.000
153	O	155	TYR	0	-0.054	-0.044	9.302	0.103	0.103	0.000	0.000	0.000	0.000
154	O	156	TYR	0	-0.049	-0.043	2.470	0.030	1.374	0.345	-0.598	-1.091	-0.004
155	O	157	ASN	0	0.057	0.038	8.053	0.031	0.031	0.000	0.000	0.000	0.000
156	O	158	ARG	1	0.815	0.878	8.694	0.648	0.648	0.000	0.000	0.000	0.000
157	O	159	ASP	-1	-0.836	-0.892	11.093	0.252	0.252	0.000	0.000	0.000	0.000
158	O	160	SER	0	-0.070	-0.067	11.884	0.086	0.086	0.000	0.000	0.000	0.000
159	O	161	GLU	-1	-0.798	-0.863	14.213	-0.132	-0.132	0.000	0.000	0.000	0.000
160	O	162	ASN	0	0.012	-0.008	14.438	-0.015	-0.015	0.000	0.000	0.000	0.000
161	O	163	SER	0	-0.113	-0.064	17.493	-0.055	-0.055	0.000	0.000	0.000	0.000
162	O	164	GLN	0	-0.044	-0.023	19.869	-0.001	-0.001	0.000	0.000	0.000	0.000
163	O	165	SER	0	-0.078	-0.048	17.686	-0.037	-0.037	0.000	0.000	0.000	0.000
164	O	166	LEU	0	0.009	0.005	12.705	-0.042	-0.042	0.000	0.000	0.000	0.000
165	O	167	GLY	0	0.098	0.064	11.034	-0.019	-0.019	0.000	0.000	0.000	0.000
166	O	168	GLY	0	0.022	-0.018	8.482	0.004	0.004	0.000	0.000	0.000	0.000
167	O	169	GLN	0	-0.055	-0.039	9.461	0.082	0.082	0.000	0.000	0.000	0.000
168	O	170	ILE	0	0.021	0.029	9.036	-0.333	-0.333	0.000	0.000	0.000	0.000
169	O	171	VAL	0	-0.052	-0.029	10.781	0.332	0.332	0.000	0.000	0.000	0.000
170	O	172	LEU	0	0.033	0.018	13.290	-0.124	-0.124	0.000	0.000	0.000	0.000
171	O	173	GLY	0	0.057	0.022	16.164	0.196	0.196	0.000	0.000	0.000	0.000
172	O	174	GLY	0	-0.016	-0.013	18.770	0.112	0.112	0.000	0.000	0.000	0.000
173	O	175	SER	0	0.008	0.002	16.526	-0.122	-0.122	0.000	0.000	0.000	0.000
174	O	176	ASP	-1	-0.856	-0.931	16.619	-0.680	-0.680	0.000	0.000	0.000	0.000
175	O	177	PRO	0	0.028	-0.003	17.616	-0.029	-0.029	0.000	0.000	0.000	0.000
176	O	178	GLN	0	-0.036	-0.003	19.014	0.051	0.051	0.000	0.000	0.000	0.000
177	O	179	HIS	0	-0.013	-0.026	14.869	0.067	0.067	0.000	0.000	0.000	0.000
178	O	180	TYR	0	-0.019	-0.011	15.779	-0.071	-0.071	0.000	0.000	0.000	0.000
179	O	181	GLU	-1	-0.839	-0.892	18.023	-0.440	-0.440	0.000	0.000	0.000	0.000
180	O	182	GLY	0	-0.066	-0.034	21.151	-0.037	-0.037	0.000	0.000	0.000	0.000
181	O	183	ASN	0	-0.022	-0.023	22.898	-0.017	-0.017	0.000	0.000	0.000	0.000
182	O	184	PHE	0	-0.013	0.006	16.092	-0.008	-0.008	0.000	0.000	0.000	0.000
183	O	185	HIS	0	-0.003	0.016	20.258	0.108	0.108	0.000	0.000	0.000	0.000
184	O	186	TYR	0	-0.049	-0.057	18.872	-0.064	-0.064	0.000	0.000	0.000	0.000
185	O	187	ILE	0	-0.047	-0.007	15.648	0.127	0.127	0.000	0.000	0.000	0.000
186	O	188	ASN	0	-0.022	-0.023	16.171	-0.101	-0.101	0.000	0.000	0.000	0.000
187	O	189	LEU	0	-0.047	-0.014	11.257	-0.023	-0.023	0.000	0.000	0.000	0.000
188	O	190	ILE	0	-0.046	-0.017	12.405	0.097	0.097	0.000	0.000	0.000	0.000
189	O	191	LYS	1	0.817	0.904	7.301	-2.549	-2.549	0.000	0.000	0.000	0.000
190	O	192	THR	0	0.036	0.004	11.415	-0.128	-0.128	0.000	0.000	0.000	0.000
191	O	193	GLY	0	-0.022	-0.029	8.674	0.415	0.415	0.000	0.000	0.000	0.000
192	O	194	VAL	0	0.008	-0.010	5.097	-0.218	-0.218	0.000	0.000	0.000	0.000
193	O	195	TRP	0	0.022	0.003	7.138	0.391	0.391	0.000	0.000	0.000	0.000
194	O	196	GLN	0	-0.034	-0.019	6.861	-0.210	-0.210	0.000	0.000	0.000	0.000
195	O	197	ILE	0	0.038	0.021	9.097	0.201	0.201	0.000	0.000	0.000	0.000
196	O	198	GLN	0	0.005	-0.003	12.078	0.135	0.135	0.000	0.000	0.000	0.000
197	O	199	MET	0	-0.002	0.004	12.333	-0.179	-0.179	0.000	0.000	0.000	0.000
198	O	200	LYS	1	0.810	0.881	15.274	0.158	0.158	0.000	0.000	0.000	0.000
199	O	201	GLY	0	0.104	0.056	17.598	0.009	0.009	0.000	0.000	0.000	0.000
200	O	202	VAL	0	-0.032	-0.027	14.993	-0.096	-0.096	0.000	0.000	0.000	0.000
201	O	203	SER	0	-0.023	-0.029	18.265	0.084	0.084	0.000	0.000	0.000	0.000
202	O	204	VAL	0	0.009	0.011	20.318	-0.036	-0.036	0.000	0.000	0.000	0.000
203	O	205	GLY	0	0.035	0.021	22.677	0.041	0.041	0.000	0.000	0.000	0.000
204	O	206	SER	0	-0.080	-0.046	24.554	0.027	0.027	0.000	0.000	0.000	0.000
205	O	207	SER	0	0.017	-0.003	24.937	0.015	0.015	0.000	0.000	0.000	0.000
206	O	208	THR	0	-0.057	-0.030	21.501	0.000	0.000	0.000	0.000	0.000	0.000
207	O	209	LEU	0	-0.038	-0.010	21.148	0.027	0.027	0.000	0.000	0.000	0.000
208	O	210	LEU	0	-0.003	0.002	16.446	0.035	0.035	0.000	0.000	0.000	0.000
209	O	215	CYS	0	-0.170	-0.051	12.945	-0.013	-0.013	0.000	0.000	0.000	0.000
210	O	212	GLU	-1	-0.844	-0.930	16.941	0.058	0.058	0.000	0.000	0.000	0.000
211	O	213	ASP	-1	-0.877	-0.933	20.605	0.041	0.041	0.000	0.000	0.000	0.000
212	O	214	GLY	0	-0.027	-0.020	17.660	-0.019	-0.019	0.000	0.000	0.000	0.000
213	O	216	LEU	0	-0.006	0.002	9.533	-0.131	-0.131	0.000	0.000	0.000	0.000
214	O	217	ALA	0	0.044	0.025	8.695	0.024	0.024	0.000	0.000	0.000	0.000
215	O	218	LEU	0	-0.033	-0.011	2.455	-0.544	0.163	0.600	-0.182	-1.126	0.001
216	O	219	VAL	0	0.035	0.011	6.094	-0.712	-0.712	0.000	0.000	0.000	0.000
217	O	220	ASP	-1	-0.782	-0.878	1.767	-36.971	-44.495	21.656	-6.732	-7.399	-0.077
218	O	221	THR	0	0.014	-0.013	4.731	-1.110	-0.703	-0.001	-0.039	-0.368	0.000
219	O	222	GLY	0	0.033	0.028	1.994	-2.047	-1.655	6.299	-2.931	-3.760	-0.012
220	O	223	ALA	0	0.003	0.017	2.413	-3.665	-1.405	6.425	-1.196	-7.488	-0.050
221	O	224	SER	0	-0.036	-0.040	2.319	-3.448	-0.634	1.352	-1.384	-2.782	-0.007
222	O	225	TYR	0	-0.025	-0.024	3.798	0.604	0.826	0.007	0.029	-0.258	0.000
223	O	226	ILE	0	0.000	0.028	7.092	-1.000	-1.000	0.000	0.000	0.000	0.000
224	O	227	SER	0	-0.033	-0.019	6.372	0.553	0.553	0.000	0.000	0.000	0.000
225	O	228	GLY	0	0.086	0.031	8.612	-0.123	-0.123	0.000	0.000	0.000	0.000
226	O	229	SER	0	0.045	0.028	10.020	0.083	0.083	0.000	0.000	0.000	0.000
227	O	230	THR	0	0.014	-0.037	11.040	-0.130	-0.130	0.000	0.000	0.000	0.000
228	O	231	SER	0	-0.039	-0.049	13.931	-0.067	-0.067	0.000	0.000	0.000	0.000
229	O	232	SER	0	-0.022	-0.023	13.391	-0.057	-0.057	0.000	0.000	0.000	0.000
230	O	233	ILE	0	-0.014	-0.016	12.553	-0.057	-0.057	0.000	0.000	0.000	0.000
231	O	234	GLU	-1	-0.858	-0.889	15.813	0.313	0.313	0.000	0.000	0.000	0.000
232	O	235	LYS	1	0.916	0.952	19.019	-0.254	-0.254	0.000	0.000	0.000	0.000
233	O	236	LEU	0	0.008	0.011	15.534	-0.035	-0.035	0.000	0.000	0.000	0.000
234	O	237	MET	0	-0.049	-0.023	16.200	-0.003	-0.003	0.000	0.000	0.000	0.000
235	O	238	GLU	-1	-0.931	-0.964	20.548	0.136	0.136	0.000	0.000	0.000	0.000
236	O	239	ALA	0	-0.017	-0.005	22.160	-0.005	-0.005	0.000	0.000	0.000	0.000
237	O	240	LEU	0	-0.017	-0.004	18.712	-0.024	-0.024	0.000	0.000	0.000	0.000
238	O	241	GLY	0	-0.006	0.008	22.958	0.017	0.017	0.000	0.000	0.000	0.000
239	O	242	ALA	0	-0.049	-0.012	20.031	0.031	0.031	0.000	0.000	0.000	0.000
240	O	243	LYS	1	0.859	0.915	20.836	-0.216	-0.216	0.000	0.000	0.000	0.000
241	O	244	LYS	1	0.847	0.926	14.860	-0.714	-0.714	0.000	0.000	0.000	0.000
242	O	245	ARG	1	0.790	0.878	14.323	-0.818	-0.818	0.000	0.000	0.000	0.000
243	O	246	LEU	0	0.018	0.002	13.840	-0.031	-0.031	0.000	0.000	0.000	0.000
244	O	247	PHE	0	0.018	0.013	10.710	-0.049	-0.049	0.000	0.000	0.000	0.000
245	O	248	ASP	-1	-0.788	-0.873	11.575	0.918	0.918	0.000	0.000	0.000	0.000
246	O	249	TYR	0	0.054	0.001	13.335	-0.083	-0.083	0.000	0.000	0.000	0.000
247	O	250	VAL	0	-0.024	-0.015	15.339	0.038	0.038	0.000	0.000	0.000	0.000
248	O	251	VAL	0	0.065	0.034	18.070	-0.048	-0.048	0.000	0.000	0.000	0.000
249	O	252	LYS	1	0.821	0.888	21.021	-0.129	-0.129	0.000	0.000	0.000	0.000
250	O	290	CYS	0	-0.027	0.031	17.872	0.049	0.049	0.000	0.000	0.000	0.000
251	O	254	ASN	0	0.022	0.002	22.471	-0.005	-0.005	0.000	0.000	0.000	0.000
252	O	255	GLU	-1	-0.809	-0.886	24.332	0.097	0.097	0.000	0.000	0.000	0.000
253	O	256	GLY	0	0.013	0.013	20.547	-0.025	-0.025	0.000	0.000	0.000	0.000
254	O	257	PRO	0	0.020	0.003	20.872	-0.037	-0.037	0.000	0.000	0.000	0.000
255	O	258	THR	0	-0.039	-0.014	22.026	-0.029	-0.029	0.000	0.000	0.000	0.000
256	O	259	LEU	0	-0.038	0.002	20.449	0.006	0.006	0.000	0.000	0.000	0.000
257	O	260	PRO	0	0.009	0.012	22.384	-0.025	-0.025	0.000	0.000	0.000	0.000
258	O	261	ASP	-1	-0.810	-0.899	20.096	-0.235	-0.235	0.000	0.000	0.000	0.000
259	O	262	ILE	0	-0.028	-0.015	16.668	0.023	0.023	0.000	0.000	0.000	0.000
260	O	263	SER	0	-0.051	-0.020	18.077	-0.083	-0.083	0.000	0.000	0.000	0.000
261	O	264	PHE	0	0.027	0.004	14.042	0.007	0.007	0.000	0.000	0.000	0.000
262	O	265	HIS	0	0.008	0.009	17.377	-0.093	-0.093	0.000	0.000	0.000	0.000
263	O	266	LEU	0	-0.004	-0.003	13.126	0.044	0.044	0.000	0.000	0.000	0.000
264	O	267	GLY	0	0.012	-0.008	17.055	-0.012	-0.012	0.000	0.000	0.000	0.000
265	O	268	GLY	0	0.002	0.014	19.104	0.002	0.002	0.000	0.000	0.000	0.000
266	O	269	LYS	1	0.848	0.915	20.733	0.526	0.526	0.000	0.000	0.000	0.000
267	O	270	GLU	-1	-0.784	-0.881	20.138	-0.415	-0.415	0.000	0.000	0.000	0.000
268	O	271	TYR	0	-0.032	-0.010	16.631	0.002	0.002	0.000	0.000	0.000	0.000
269	O	272	THR	0	0.011	0.009	17.670	-0.009	-0.009	0.000	0.000	0.000	0.000
270	O	273	LEU	0	-0.022	0.005	12.151	-0.030	-0.030	0.000	0.000	0.000	0.000
271	O	274	THR	0	-0.017	-0.024	16.141	0.080	0.080	0.000	0.000	0.000	0.000
272	O	275	SER	0	0.028	-0.002	16.455	-0.035	-0.035	0.000	0.000	0.000	0.000
273	O	276	ALA	0	-0.033	-0.028	16.553	0.030	0.030	0.000	0.000	0.000	0.000
274	O	277	ASP	-1	-0.737	-0.834	12.489	-0.525	-0.525	0.000	0.000	0.000	0.000
275	O	278	TYR	0	-0.032	-0.040	11.546	-0.045	-0.045	0.000	0.000	0.000	0.000
276	O	279	VAL	0	-0.028	-0.005	13.335	0.099	0.099	0.000	0.000	0.000	0.000
277	O	280	PHE	0	0.016	0.006	8.185	0.001	0.001	0.000	0.000	0.000	0.000
278	O	281	GLN	0	-0.046	-0.059	14.267	0.033	0.033	0.000	0.000	0.000	0.000
279	O	282	GLU	-1	-0.804	-0.877	17.745	0.358	0.358	0.000	0.000	0.000	0.000
280	O	283	SER	0	-0.012	-0.042	18.949	-0.042	-0.042	0.000	0.000	0.000	0.000
281	O	284	TYR	0	0.038	0.019	21.407	-0.005	-0.005	0.000	0.000	0.000	0.000
282	O	285	SER	0	-0.009	0.008	24.497	-0.010	-0.010	0.000	0.000	0.000	0.000
283	O	286	SER	0	0.038	0.016	25.782	0.012	0.012	0.000	0.000	0.000	0.000
284	O	287	LYS	1	0.868	0.922	27.602	-0.170	-0.170	0.000	0.000	0.000	0.000
285	O	288	LYS	1	0.900	0.949	22.148	-0.297	-0.297	0.000	0.000	0.000	0.000
286	O	289	LEU	0	-0.001	-0.005	20.769	-0.035	-0.035	0.000	0.000	0.000	0.000
287	O	291	THR	0	0.034	0.024	12.394	-0.062	-0.062	0.000	0.000	0.000	0.000
288	O	292	LEU	0	0.026	0.029	14.174	-0.053	-0.053	0.000	0.000	0.000	0.000
289	O	293	ALA	0	0.021	0.032	9.163	0.230	0.230	0.000	0.000	0.000	0.000
290	O	294	ILE	0	0.022	0.012	9.896	-0.432	-0.432	0.000	0.000	0.000	0.000
291	O	295	HIS	0	-0.030	-0.014	10.264	0.358	0.358	0.000	0.000	0.000	0.000
292	O	296	ALA	0	-0.005	-0.003	11.085	-0.215	-0.215	0.000	0.000	0.000	0.000
293	O	297	MET	0	-0.003	-0.009	3.492	0.300	0.824	0.014	-0.068	-0.469	0.000
294	O	298	ASP	-1	-0.834	-0.880	7.159	0.686	0.686	0.000	0.000	0.000	0.000
295	O	299	ILE	0	-0.013	0.004	2.451	-0.643	0.017	1.891	-0.292	-2.259	0.001
296	O	300	PRO	0	0.036	0.014	3.718	-0.696	-0.239	0.002	-0.061	-0.398	0.000
297	O	301	PRO	0	0.010	0.016	4.204	1.518	1.684	0.000	-0.026	-0.141	0.000
298	O	302	PRO	0	0.000	-0.001	3.281	-1.976	-0.762	0.055	-0.494	-0.775	0.004
299	O	303	THR	0	0.022	0.008	2.253	-7.584	-6.704	5.154	-1.929	-4.105	0.009
300	O	304	GLY	0	0.007	0.011	4.267	-2.508	-2.382	0.000	-0.034	-0.092	0.000
301	O	305	PRO	0	-0.008	-0.020	5.758	0.142	0.142	0.000	0.000	0.000	0.000
302	O	306	THR	0	-0.058	-0.041	4.666	-0.166	-0.058	-0.001	-0.006	-0.101	0.000
303	O	307	TRP	0	0.068	0.038	6.720	0.005	0.005	0.000	0.000	0.000	0.000
304	O	308	ALA	0	-0.013	-0.001	4.112	-0.001	0.116	0.000	-0.017	-0.099	0.000
305	O	309	LEU	0	-0.027	-0.016	6.261	0.396	0.396	0.000	0.000	0.000	0.000
306	O	310	GLY	0	0.071	0.036	5.466	-0.643	-0.643	0.000	0.000	0.000	0.000
307	O	311	ALA	0	0.017	-0.009	2.481	1.109	1.435	0.550	-0.254	-0.622	-0.001
308	O	312	THR	0	-0.061	-0.054	4.632	0.855	0.886	0.000	-0.013	-0.018	0.000
309	O	313	PHE	0	-0.007	-0.005	7.899	0.417	0.417	0.000	0.000	0.000	0.000
310	O	314	ILE	0	-0.014	-0.008	5.683	0.246	0.246	0.000	0.000	0.000	0.000
311	O	315	ARG	1	0.875	0.956	5.635	0.607	0.607	0.000	0.000	0.000	0.000
312	O	316	LYS	1	0.768	0.896	9.381	0.804	0.804	0.000	0.000	0.000	0.000
313	O	317	PHE	0	-0.011	-0.011	11.835	0.230	0.230	0.000	0.000	0.000	0.000
314	O	318	TYR	0	0.103	0.071	11.567	-0.416	-0.416	0.000	0.000	0.000	0.000
315	O	319	THR	0	-0.028	-0.027	10.528	0.040	0.040	0.000	0.000	0.000	0.000
316	O	320	GLU	-1	-0.822	-0.870	12.367	-1.261	-1.261	0.000	0.000	0.000	0.000
317	O	321	PHE	0	0.004	-0.007	9.081	0.032	0.032	0.000	0.000	0.000	0.000
318	O	322	ASP	-1	-0.774	-0.867	14.508	-0.899	-0.899	0.000	0.000	0.000	0.000
319	O	323	ARG	1	0.810	0.882	11.925	1.600	1.600	0.000	0.000	0.000	0.000
320	O	324	ARG	1	0.842	0.921	15.651	0.822	0.822	0.000	0.000	0.000	0.000
321	O	325	ASN	0	-0.074	-0.060	18.996	0.184	0.184	0.000	0.000	0.000	0.000
322	O	326	ASN	0	-0.007	0.002	14.688	0.169	0.169	0.000	0.000	0.000	0.000
323	O	327	ARG	1	0.819	0.916	16.076	1.020	1.020	0.000	0.000	0.000	0.000
324	O	328	ILE	0	0.036	0.018	10.522	-0.196	-0.196	0.000	0.000	0.000	0.000
325	O	329	GLY	0	-0.007	-0.006	15.004	0.216	0.216	0.000	0.000	0.000	0.000
326	O	330	PHE	0	-0.003	-0.012	12.276	-0.201	-0.201	0.000	0.000	0.000	0.000
327	O	331	ALA	0	0.038	0.019	15.950	0.168	0.168	0.000	0.000	0.000	0.000
328	O	332	LEU	0	-0.032	-0.013	15.881	-0.112	-0.112	0.000	0.000	0.000	0.000
329	O	333	ALA	0	0.012	-0.005	13.419	0.025	0.025	0.000	0.000	0.000	0.000
330	O	334	ARG	0	-0.036	0.016	14.637	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(O:1327:C41 )