FMO DATABASE

FMODB ID: 63V3Z

Calculation Name: 3OAD-C-Xray78

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,4r)-n-[2-chloro-5-(2-methoxyethyl)benzyl]-n-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide

ligand 3-letter code: LPO

PDB ID: 3OAD

Chain ID: C

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	-5238519.825776
FMO2-HF: Nuclear repulsion	5106043.517023
FMO2-HF: Total energy	-132476.308754
FMO2-MP2: Total energy	-132856.390163

3D Structure

Snapshot

Ligand structure

LPO

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.
-162.808	-103.525	104.038	-41.893	-121.432	0.186

Interactive mode: IFIE and PIEDA for fragment #331(C:167:LPO )

Summations of interaction energy for fragment #331(C:167:LPO )

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.
-162.808	-103.525	104.038	-41.893	-121.432	-0.186

Interaction energy analysis for fragmet #331(C:167:LPO )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.186 / q_NPA : -0.058

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	C	8	SER	1	0.778	0.893	18.222	0.657	0.657	0.000	0.000	0.000	0.000
2	C	9	SER	0	0.081	0.033	15.719	-0.052	-0.052	0.000	0.000	0.000	0.000
3	C	10	VAL	0	0.026	0.033	11.505	0.095	0.095	0.000	0.000	0.000	0.000
4	C	11	ILE	0	-0.005	-0.003	12.308	-0.109	-0.109	0.000	0.000	0.000	0.000
5	C	12	LEU	0	-0.070	-0.037	6.109	-0.045	-0.045	0.000	0.000	0.000	0.000
6	C	13	THR	0	-0.024	-0.019	9.088	-0.008	-0.008	0.000	0.000	0.000	0.000
7	C	14	ASN	0	-0.037	-0.022	7.090	0.604	0.604	0.000	0.000	0.000	0.000
8	C	15	TYR	0	0.019	0.005	5.778	-0.277	-0.277	0.000	0.000	0.000	0.000
9	C	16	MET	0	0.012	0.004	6.974	0.131	0.131	0.000	0.000	0.000	0.000
10	C	17	ASP	-1	-0.795	-0.883	7.521	-0.519	-0.519	0.000	0.000	0.000	0.000
11	C	18	THR	0	-0.123	-0.060	4.309	-0.957	-0.535	0.000	-0.101	-0.321	0.000
12	C	19	GLN	0	0.059	0.057	2.152	-6.527	-4.509	7.925	-3.248	-6.695	0.002
13	C	20	TYR	0	0.013	0.027	2.303	-8.511	-6.572	2.334	-0.667	-3.606	0.020
14	C	21	TYR	0	0.013	-0.010	3.835	-1.651	-1.031	0.010	-0.137	-0.494	0.000
15	C	22	GLY	0	0.039	0.026	6.608	-0.035	-0.035	0.000	0.000	0.000	0.000
16	C	23	GLU	-1	-0.972	-0.973	10.030	-0.763	-0.763	0.000	0.000	0.000	0.000
17	C	24	ILE	0	-0.048	-0.021	9.309	0.007	0.007	0.000	0.000	0.000	0.000
18	C	25	GLY	0	0.011	0.004	12.856	-0.022	-0.022	0.000	0.000	0.000	0.000
19	C	26	ILE	0	0.000	-0.005	9.190	0.055	0.055	0.000	0.000	0.000	0.000
20	C	27	GLY	0	0.058	0.039	13.519	-0.035	-0.035	0.000	0.000	0.000	0.000
21	C	28	THR	0	-0.112	-0.035	16.329	-0.065	-0.065	0.000	0.000	0.000	0.000
22	C	29	PRO	0	0.036	-0.011	19.875	0.023	0.023	0.000	0.000	0.000	0.000
23	C	30	PRO	0	-0.001	-0.008	16.877	0.009	0.009	0.000	0.000	0.000	0.000
24	C	31	GLN	0	-0.023	-0.011	12.787	-0.079	-0.079	0.000	0.000	0.000	0.000
25	C	32	THR	0	-0.015	-0.013	12.875	0.058	0.058	0.000	0.000	0.000	0.000
26	C	33	PHE	0	0.005	-0.007	6.656	-0.022	-0.022	0.000	0.000	0.000	0.000
27	C	34	LYS	1	0.984	1.016	6.920	2.062	2.062	0.000	0.000	0.000	0.000
28	C	35	VAL	0	-0.019	-0.009	5.940	-0.221	-0.221	0.000	0.000	0.000	0.000
29	C	36	VAL	0	0.058	0.038	2.465	-3.299	-0.711	2.808	-0.860	-4.536	0.001
30	C	37	PHE	0	0.006	-0.007	4.702	0.195	0.432	-0.001	-0.019	-0.217	0.000
31	C	38	ASP	-1	-0.680	-0.780	2.182	-22.028	-18.974	8.047	-3.849	-7.253	-0.043
32	C	39	THR	0	-0.061	-0.046	4.610	0.331	0.545	-0.001	-0.020	-0.193	0.000
33	C	40	GLY	0	0.020	0.008	2.391	1.010	1.741	0.871	-0.563	-1.039	0.000
34	C	41	SER	0	-0.088	-0.094	2.285	-2.277	1.793	2.117	-1.982	-4.205	-0.015
35	C	42	SER	0	-0.004	-0.018	3.998	0.367	0.556	0.003	-0.034	-0.158	0.000
36	C	43	ASN	0	-0.012	0.009	5.727	0.062	0.062	0.000	0.000	0.000	0.000
37	C	44	VAL	0	0.037	0.022	6.187	-0.105	-0.105	0.000	0.000	0.000	0.000
38	C	45	TRP	0	-0.019	-0.009	2.823	-5.631	-2.116	2.664	-1.333	-4.846	-0.002
39	C	46	VAL	0	0.009	0.013	3.404	0.616	1.354	0.496	-0.311	-0.923	0.000
40	C	47	PRO	0	0.045	0.032	2.371	-0.786	0.546	0.910	-0.152	-2.090	-0.001
41	C	48	SER	0	-0.010	-0.027	4.756	-0.477	-0.397	0.003	-0.012	-0.071	0.000
42	C	49	SER	0	-0.022	-0.010	8.155	-0.173	-0.173	0.000	0.000	0.000	0.000
43	C	50	LYS	1	0.918	0.962	11.006	-0.387	-0.387	0.000	0.000	0.000	0.000
44	C	58	CYS	0	-0.013	0.029	4.045	-1.660	-1.344	0.001	-0.043	-0.273	0.000
45	C	52	SER	0	-0.001	-0.004	10.236	-0.167	-0.167	0.000	0.000	0.000	0.000
46	C	53	ARG	1	0.977	0.984	11.049	-0.053	-0.053	0.000	0.000	0.000	0.000
47	C	54	LEU	0	-0.044	-0.035	12.940	-0.036	-0.036	0.000	0.000	0.000	0.000
48	C	55	TYR	0	-0.014	0.000	8.527	0.021	0.021	0.000	0.000	0.000	0.000
49	C	56	THR	0	0.025	-0.016	8.677	-0.228	-0.228	0.000	0.000	0.000	0.000
50	C	57	ALA	0	0.004	-0.011	3.361	-0.314	-0.039	0.009	-0.045	-0.239	0.000
51	C	59	VAL	0	-0.051	-0.010	6.196	-0.137	-0.137	0.000	0.000	0.000	0.000
52	C	60	TYR	0	-0.065	-0.042	7.123	0.409	0.409	0.000	0.000	0.000	0.000
53	C	61	HIS	0	0.000	0.008	2.761	-4.662	-3.283	3.503	-1.170	-3.713	-0.017
54	C	62	LYS	1	0.878	0.947	5.090	1.667	1.734	-0.001	-0.005	-0.062	0.000
55	C	63	LEU	0	-0.022	-0.019	6.076	-0.253	-0.253	0.000	0.000	0.000	0.000
56	C	64	PHE	0	-0.065	-0.032	8.193	0.071	0.071	0.000	0.000	0.000	0.000
57	C	65	ASP	-1	-0.847	-0.933	10.089	0.079	0.079	0.000	0.000	0.000	0.000
58	C	66	ALA	0	-0.024	-0.022	13.399	-0.012	-0.012	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.063	-0.029	14.862	0.001	0.001	0.000	0.000	0.000	0.000
60	C	68	ASP	-1	-0.896	-0.932	17.146	-0.116	-0.116	0.000	0.000	0.000	0.000
61	C	69	SER	0	-0.110	-0.052	16.637	-0.046	-0.046	0.000	0.000	0.000	0.000
62	C	70	SER	0	-0.026	-0.032	18.576	0.029	0.029	0.000	0.000	0.000	0.000
63	C	71	SER	0	-0.073	-0.040	18.372	-0.009	-0.009	0.000	0.000	0.000	0.000
64	C	72	TYR	0	-0.003	0.017	14.297	0.001	0.001	0.000	0.000	0.000	0.000
65	C	73	LYS	1	0.900	0.949	17.303	-0.126	-0.126	0.000	0.000	0.000	0.000
66	C	74	HIS	0	0.016	0.008	16.957	0.076	0.076	0.000	0.000	0.000	0.000
67	C	75	ASN	0	-0.057	-0.034	15.634	0.008	0.008	0.000	0.000	0.000	0.000
68	C	76	GLY	0	0.028	0.009	15.072	-0.043	-0.043	0.000	0.000	0.000	0.000
69	C	77	THR	0	-0.056	-0.027	14.336	0.018	0.018	0.000	0.000	0.000	0.000
70	C	78	GLU	-1	-0.928	-0.955	12.574	0.935	0.935	0.000	0.000	0.000	0.000
71	C	79	LEU	0	-0.052	-0.020	7.790	-0.078	-0.078	0.000	0.000	0.000	0.000
72	C	80	THR	0	-0.025	-0.032	7.955	0.123	0.123	0.000	0.000	0.000	0.000
73	C	81	LEU	0	0.015	0.017	2.378	-2.770	-1.412	3.481	-1.007	-3.832	0.011
74	C	82	ARG	1	0.914	0.953	6.355	-1.357	-1.357	0.000	0.000	0.000	0.000
75	C	83	TYR	0	0.064	0.033	2.413	-7.748	-3.737	1.504	-1.395	-4.120	0.004
76	C	84	SER	0	0.034	0.008	6.085	-0.592	-0.592	0.000	0.000	0.000	0.000
77	C	85	THR	0	-0.061	-0.040	7.141	-0.385	-0.385	0.000	0.000	0.000	0.000
78	C	86	GLY	0	-0.025	-0.022	7.984	-0.587	-0.587	0.000	0.000	0.000	0.000
79	C	87	THR	0	-0.041	-0.026	7.484	0.566	0.566	0.000	0.000	0.000	0.000
80	C	88	VAL	0	0.047	0.038	2.476	-2.426	-0.614	0.930	-0.605	-2.137	0.002
81	C	89	SER	0	-0.041	-0.034	5.766	-0.286	-0.286	0.000	0.000	0.000	0.000
82	C	90	GLY	0	0.084	0.038	7.180	0.071	0.071	0.000	0.000	0.000	0.000
83	C	91	PHE	0	-0.036	0.004	8.566	-0.124	-0.124	0.000	0.000	0.000	0.000
84	C	92	LEU	0	0.004	0.002	10.103	0.105	0.105	0.000	0.000	0.000	0.000
85	C	93	SER	0	0.012	-0.002	11.481	-0.148	-0.148	0.000	0.000	0.000	0.000
86	C	94	GLN	0	-0.039	-0.032	13.122	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	95	ASP	-1	-0.688	-0.822	14.215	0.093	0.093	0.000	0.000	0.000	0.000
88	C	96	ILE	0	-0.023	-0.012	15.903	-0.016	-0.016	0.000	0.000	0.000	0.000
89	C	97	ILE	0	0.024	0.008	11.387	0.005	0.005	0.000	0.000	0.000	0.000
90	C	98	THR	0	-0.049	-0.028	15.251	-0.061	-0.061	0.000	0.000	0.000	0.000
91	C	99	VAL	0	0.059	0.021	13.363	-0.025	-0.025	0.000	0.000	0.000	0.000
92	C	100	GLY	0	0.052	0.038	16.190	-0.009	-0.009	0.000	0.000	0.000	0.000
93	C	101	GLY	0	-0.043	-0.025	17.496	0.013	0.013	0.000	0.000	0.000	0.000
94	C	102	ILE	0	-0.039	-0.018	18.513	0.043	0.043	0.000	0.000	0.000	0.000
95	C	103	THR	0	-0.007	0.005	19.192	0.005	0.005	0.000	0.000	0.000	0.000
96	C	104	VAL	0	0.018	-0.001	16.754	-0.008	-0.008	0.000	0.000	0.000	0.000
97	C	105	THR	0	-0.024	0.000	17.394	0.052	0.052	0.000	0.000	0.000	0.000
98	C	106	GLN	0	-0.010	-0.007	12.250	-0.165	-0.165	0.000	0.000	0.000	0.000
99	C	107	MET	0	-0.027	-0.010	13.323	0.015	0.015	0.000	0.000	0.000	0.000
100	C	108	PHE	0	-0.036	-0.024	8.057	-0.077	-0.077	0.000	0.000	0.000	0.000
101	C	109	GLY	0	0.011	0.007	6.818	-0.225	-0.225	0.000	0.000	0.000	0.000
102	C	110	GLU	-1	-0.763	-0.866	5.932	1.216	1.278	-0.001	-0.001	-0.060	0.000
103	C	111	VAL	0	-0.023	-0.030	2.628	-0.989	-1.165	3.097	-0.589	-2.332	0.003
104	C	112	THR	0	0.013	-0.015	5.366	-0.715	-0.646	-0.001	-0.007	-0.062	0.000
105	C	113	GLU	-1	-0.898	-0.940	7.669	1.305	1.305	0.000	0.000	0.000	0.000
106	C	114	MET	0	0.029	0.026	2.647	-3.495	-1.307	3.056	-0.868	-4.377	0.007
107	C	115	PRO	0	-0.024	0.006	6.150	-0.760	-0.760	0.000	0.000	0.000	0.000
108	C	116	ALA	0	0.005	0.002	6.655	-0.016	-0.016	0.000	0.000	0.000	0.000
109	C	117	LEU	0	0.020	0.035	6.536	-0.233	-0.233	0.000	0.000	0.000	0.000
110	C	118	PRO	0	0.025	0.010	2.885	-2.004	-1.436	2.055	-0.574	-2.050	0.004
111	C	119	PHE	0	0.054	0.000	2.050	-6.266	-4.460	13.148	-3.010	-11.943	0.005
112	C	120	MET	0	0.002	-0.019	2.654	-5.329	-4.178	0.750	-0.574	-1.328	-0.010
113	C	121	LEU	0	-0.068	-0.030	4.815	-0.812	-0.645	-0.001	-0.008	-0.158	0.000
114	C	122	ALA	0	-0.015	0.021	2.221	-0.582	0.250	1.668	-0.677	-1.823	0.000
115	C	123	GLU	-1	-0.892	-0.931	4.300	-2.682	-2.325	0.000	-0.031	-0.326	0.000
116	C	124	PHE	0	-0.106	-0.062	2.309	-8.786	-3.495	7.109	-2.275	-10.125	-0.004
117	C	125	ASP	-1	-0.774	-0.910	2.557	-10.076	-7.793	1.027	-1.140	-2.169	-0.014
118	C	126	GLY	0	0.006	-0.012	2.639	-4.425	-1.851	4.472	-2.356	-4.690	-0.013
119	C	127	VAL	0	-0.056	-0.013	2.070	-6.595	-3.833	5.847	-1.307	-7.302	0.011
120	C	128	VAL	0	0.035	0.014	4.531	0.358	0.746	0.000	-0.042	-0.346	0.000
121	C	129	GLY	0	0.002	0.005	5.808	-1.310	-1.310	0.000	0.000	0.000	0.000
122	C	130	MET	0	-0.050	-0.028	6.542	0.933	0.933	0.000	0.000	0.000	0.000
123	C	131	GLY	0	0.004	0.005	7.675	0.135	0.135	0.000	0.000	0.000	0.000
124	C	132	PHE	0	-0.030	0.004	8.577	0.483	0.483	0.000	0.000	0.000	0.000
125	C	133	ILE	0	0.059	0.027	10.848	0.006	0.006	0.000	0.000	0.000	0.000
126	C	134	GLU	-1	-0.978	-1.009	12.832	-0.521	-0.521	0.000	0.000	0.000	0.000
127	C	135	GLN	0	-0.046	-0.010	7.917	0.437	0.437	0.000	0.000	0.000	0.000
128	C	136	ALA	0	-0.008	0.022	8.690	0.039	0.039	0.000	0.000	0.000	0.000
129	C	137	ILE	0	-0.007	-0.017	5.876	0.078	0.078	0.000	0.000	0.000	0.000
130	C	138	GLY	0	0.013	-0.005	9.927	0.017	0.017	0.000	0.000	0.000	0.000
131	C	139	ARG	1	0.893	0.953	12.916	0.115	0.115	0.000	0.000	0.000	0.000
132	C	140	VAL	0	0.011	0.013	11.302	-0.074	-0.074	0.000	0.000	0.000	0.000
133	C	141	THR	0	0.000	-0.013	12.913	-0.098	-0.098	0.000	0.000	0.000	0.000
134	C	142	PRO	0	0.055	0.055	11.016	0.138	0.138	0.000	0.000	0.000	0.000
135	C	143	ILE	0	0.058	0.022	11.428	0.010	0.010	0.000	0.000	0.000	0.000
136	C	144	PHE	0	0.013	-0.002	13.227	0.011	0.011	0.000	0.000	0.000	0.000
137	C	145	ASP	-1	-0.825	-0.917	14.882	-0.746	-0.746	0.000	0.000	0.000	0.000
138	C	146	ASN	0	-0.016	-0.037	16.276	0.046	0.046	0.000	0.000	0.000	0.000
139	C	147	ILE	0	-0.017	0.001	16.086	0.033	0.033	0.000	0.000	0.000	0.000
140	C	148	ILE	0	-0.017	-0.003	18.126	0.027	0.027	0.000	0.000	0.000	0.000
141	C	149	SER	0	-0.026	-0.015	20.992	0.056	0.056	0.000	0.000	0.000	0.000
142	C	150	GLN	0	-0.066	-0.027	21.747	0.039	0.039	0.000	0.000	0.000	0.000
143	C	151	GLY	0	-0.029	-0.007	24.592	0.021	0.021	0.000	0.000	0.000	0.000
144	C	152	VAL	0	-0.040	-0.022	22.815	0.009	0.009	0.000	0.000	0.000	0.000
145	C	153	LEU	0	-0.054	-0.018	19.099	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	154	LYS	1	0.947	0.978	23.515	0.517	0.517	0.000	0.000	0.000	0.000
147	C	155	GLU	-1	-0.953	-0.975	22.179	-0.637	-0.637	0.000	0.000	0.000	0.000
148	C	156	ASP	-1	-0.893	-0.944	20.225	-0.671	-0.671	0.000	0.000	0.000	0.000
149	C	157	VAL	0	0.012	0.004	17.907	-0.077	-0.077	0.000	0.000	0.000	0.000
150	C	158	PHE	0	-0.008	0.004	10.831	0.109	0.109	0.000	0.000	0.000	0.000
151	C	159	SER	0	0.028	0.000	13.401	-0.119	-0.119	0.000	0.000	0.000	0.000
152	C	160	PHE	0	-0.034	-0.039	6.090	-0.022	-0.022	0.000	0.000	0.000	0.000
153	C	161	TYR	0	-0.004	0.005	10.121	0.049	0.049	0.000	0.000	0.000	0.000
154	C	162	TYR	0	-0.031	-0.032	3.012	0.402	1.120	0.083	-0.220	-0.581	-0.001
155	C	163	ASN	0	0.059	0.039	8.086	0.008	0.008	0.000	0.000	0.000	0.000
156	C	164	ARG	1	0.937	0.957	9.250	0.473	0.473	0.000	0.000	0.000	0.000
157	C	165	ASP	-1	-0.918	-0.970	10.957	-0.185	-0.185	0.000	0.000	0.000	0.000
158	C	166	SER	0	0.033	0.011	11.952	0.013	0.013	0.000	0.000	0.000	0.000
159	C	167	GLU	-1	-0.784	-0.875	11.347	-0.370	-0.370	0.000	0.000	0.000	0.000
160	C	168	ASN	0	-0.078	-0.041	15.409	0.036	0.036	0.000	0.000	0.000	0.000
161	C	169	SER	0	0.001	-0.019	18.656	-0.027	-0.027	0.000	0.000	0.000	0.000
162	C	170	GLN	0	-0.062	-0.039	20.310	0.012	0.012	0.000	0.000	0.000	0.000
163	C	171	SER	0	-0.043	-0.003	16.334	-0.031	-0.031	0.000	0.000	0.000	0.000
164	C	172	LEU	0	-0.001	-0.003	13.266	0.002	0.002	0.000	0.000	0.000	0.000
165	C	173	GLY	0	0.102	0.065	10.168	-0.022	-0.022	0.000	0.000	0.000	0.000
166	C	174	GLY	0	0.011	-0.021	8.644	-0.084	-0.084	0.000	0.000	0.000	0.000
167	C	175	GLN	0	-0.052	-0.029	9.720	0.115	0.115	0.000	0.000	0.000	0.000
168	C	176	ILE	0	0.019	0.035	9.411	-0.155	-0.155	0.000	0.000	0.000	0.000
169	C	177	VAL	0	-0.053	-0.023	11.748	0.208	0.208	0.000	0.000	0.000	0.000
170	C	178	LEU	0	0.003	-0.017	13.607	-0.110	-0.110	0.000	0.000	0.000	0.000
171	C	179	GLY	0	0.011	-0.014	16.690	0.116	0.116	0.000	0.000	0.000	0.000
172	C	180	GLY	0	-0.002	-0.009	18.408	0.099	0.099	0.000	0.000	0.000	0.000
173	C	181	SER	0	0.019	0.025	17.119	-0.100	-0.100	0.000	0.000	0.000	0.000
174	C	182	ASP	-1	-0.838	-0.914	16.917	-0.583	-0.583	0.000	0.000	0.000	0.000
175	C	183	PRO	0	-0.003	-0.008	18.179	-0.024	-0.024	0.000	0.000	0.000	0.000
176	C	184	GLN	0	-0.099	-0.059	19.148	0.061	0.061	0.000	0.000	0.000	0.000
177	C	185	HIS	0	-0.003	-0.010	14.904	0.050	0.050	0.000	0.000	0.000	0.000
178	C	186	TYR	0	-0.006	0.023	16.027	-0.050	-0.050	0.000	0.000	0.000	0.000
179	C	187	GLU	-1	-0.961	-0.986	18.130	-0.450	-0.450	0.000	0.000	0.000	0.000
180	C	188	GLY	0	-0.052	-0.023	21.261	-0.024	-0.024	0.000	0.000	0.000	0.000
181	C	189	ASN	0	-0.039	-0.037	23.343	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	190	PHE	0	0.024	0.021	16.478	-0.015	-0.015	0.000	0.000	0.000	0.000
183	C	191	HIS	0	-0.034	-0.007	20.678	0.078	0.078	0.000	0.000	0.000	0.000
184	C	192	TYR	0	-0.083	-0.080	19.555	-0.040	-0.040	0.000	0.000	0.000	0.000
185	C	193	ILE	0	-0.050	-0.013	16.972	0.100	0.100	0.000	0.000	0.000	0.000
186	C	194	ASN	0	0.006	-0.004	17.782	-0.137	-0.137	0.000	0.000	0.000	0.000
187	C	195	LEU	0	-0.040	-0.021	13.284	-0.016	-0.016	0.000	0.000	0.000	0.000
188	C	196	ILE	0	-0.029	-0.006	14.799	0.129	0.129	0.000	0.000	0.000	0.000
189	C	197	LYS	1	0.938	0.963	13.684	0.756	0.756	0.000	0.000	0.000	0.000
190	C	198	THR	0	0.044	0.023	14.669	-0.163	-0.163	0.000	0.000	0.000	0.000
191	C	199	GLY	0	0.012	-0.006	12.857	0.086	0.086	0.000	0.000	0.000	0.000
192	C	200	VAL	0	-0.016	-0.032	8.133	-0.143	-0.143	0.000	0.000	0.000	0.000
193	C	201	TRP	0	0.016	0.034	8.228	0.442	0.442	0.000	0.000	0.000	0.000
194	C	202	GLN	0	-0.050	-0.041	9.569	-0.301	-0.301	0.000	0.000	0.000	0.000
195	C	203	ILE	0	0.009	0.005	11.320	0.253	0.253	0.000	0.000	0.000	0.000
196	C	204	GLN	0	-0.013	-0.015	14.612	0.018	0.018	0.000	0.000	0.000	0.000
197	C	205	MET	0	-0.047	-0.018	14.298	-0.061	-0.061	0.000	0.000	0.000	0.000
198	C	206	LYS	1	0.916	0.936	17.884	0.529	0.529	0.000	0.000	0.000	0.000
199	C	207	GLY	0	0.067	0.051	20.445	0.054	0.054	0.000	0.000	0.000	0.000
200	C	208	VAL	0	0.003	0.009	17.766	-0.067	-0.067	0.000	0.000	0.000	0.000
201	C	209	SER	0	-0.023	-0.015	20.887	0.078	0.078	0.000	0.000	0.000	0.000
202	C	210	VAL	0	0.053	0.044	22.673	-0.035	-0.035	0.000	0.000	0.000	0.000
203	C	211	GLY	0	0.027	0.012	24.378	0.026	0.026	0.000	0.000	0.000	0.000
204	C	212	SER	0	-0.052	-0.030	26.060	-0.026	-0.026	0.000	0.000	0.000	0.000
205	C	213	SER	0	-0.034	-0.023	27.818	0.021	0.021	0.000	0.000	0.000	0.000
206	C	214	THR	0	-0.022	-0.014	24.350	-0.003	-0.003	0.000	0.000	0.000	0.000
207	C	215	LEU	0	-0.022	0.000	23.523	0.025	0.025	0.000	0.000	0.000	0.000
208	C	216	LEU	0	0.000	-0.008	20.018	0.043	0.043	0.000	0.000	0.000	0.000
209	C	221	CYS	0	-0.166	-0.067	16.707	-0.023	-0.023	0.000	0.000	0.000	0.000
210	C	218	GLU	-1	-0.842	-0.929	21.107	-0.159	-0.159	0.000	0.000	0.000	0.000
211	C	219	ASP	-1	-0.958	-0.963	24.463	-0.152	-0.152	0.000	0.000	0.000	0.000
212	C	220	GLY	0	-0.052	-0.016	21.180	-0.008	-0.008	0.000	0.000	0.000	0.000
213	C	222	LEU	0	0.041	0.017	13.402	-0.075	-0.075	0.000	0.000	0.000	0.000
214	C	223	ALA	0	0.030	0.005	11.676	0.080	0.080	0.000	0.000	0.000	0.000
215	C	224	LEU	0	-0.033	-0.012	4.603	0.101	0.196	-0.001	-0.003	-0.091	0.000
216	C	225	VAL	0	0.010	0.007	8.185	-0.068	-0.068	0.000	0.000	0.000	0.000
217	C	226	ASP	-1	-0.811	-0.880	1.908	-23.679	-25.295	9.636	-3.808	-4.212	-0.049
218	C	227	THR	0	-0.012	-0.043	4.933	-0.797	-0.531	-0.001	-0.022	-0.243	0.000
219	C	228	GLY	0	0.066	0.050	2.542	-3.332	-1.064	2.037	-1.280	-3.025	-0.009
220	C	229	ALA	0	-0.008	0.005	2.378	-13.747	-10.049	9.264	-4.154	-8.808	-0.068
221	C	230	SER	0	-0.015	-0.049	2.224	-3.863	-1.965	3.136	-1.315	-3.718	-0.010
222	C	231	TYR	0	-0.031	-0.024	3.721	0.460	0.778	0.022	-0.001	-0.339	0.000
223	C	232	ILE	0	-0.016	0.011	7.264	-0.492	-0.492	0.000	0.000	0.000	0.000
224	C	233	SER	0	-0.012	-0.019	7.664	0.230	0.230	0.000	0.000	0.000	0.000
225	C	234	GLY	0	0.086	0.034	10.372	-0.342	-0.342	0.000	0.000	0.000	0.000
226	C	235	SER	0	0.045	0.033	12.715	0.220	0.220	0.000	0.000	0.000	0.000
227	C	236	THR	0	0.023	-0.011	14.422	-0.045	-0.045	0.000	0.000	0.000	0.000
228	C	237	SER	0	-0.007	-0.010	16.641	-0.070	-0.070	0.000	0.000	0.000	0.000
229	C	238	SER	0	-0.037	-0.019	16.807	-0.067	-0.067	0.000	0.000	0.000	0.000
230	C	239	ILE	0	-0.020	-0.004	13.999	-0.064	-0.064	0.000	0.000	0.000	0.000
231	C	240	GLU	-1	-0.938	-0.963	17.423	0.445	0.445	0.000	0.000	0.000	0.000
232	C	241	LYS	1	0.931	0.967	20.635	-0.113	-0.113	0.000	0.000	0.000	0.000
233	C	242	LEU	0	0.029	0.009	17.502	-0.032	-0.032	0.000	0.000	0.000	0.000
234	C	243	MET	0	-0.035	-0.015	16.373	-0.041	-0.041	0.000	0.000	0.000	0.000
235	C	244	GLU	-1	-1.002	-1.006	21.451	0.083	0.083	0.000	0.000	0.000	0.000
236	C	245	ALA	0	0.004	0.009	24.240	-0.016	-0.016	0.000	0.000	0.000	0.000
237	C	246	LEU	0	-0.048	-0.022	19.678	-0.024	-0.024	0.000	0.000	0.000	0.000
238	C	247	GLY	0	0.006	0.024	23.860	-0.006	-0.006	0.000	0.000	0.000	0.000
239	C	248	ALA	0	-0.028	-0.011	20.255	0.003	0.003	0.000	0.000	0.000	0.000
240	C	249	LYS	1	0.898	0.938	21.831	-0.120	-0.120	0.000	0.000	0.000	0.000
241	C	250	LYS	1	0.942	0.982	18.097	-0.846	-0.846	0.000	0.000	0.000	0.000
242	C	251	ARG	1	0.872	0.947	16.202	-0.490	-0.490	0.000	0.000	0.000	0.000
243	C	252	LEU	0	-0.045	-0.036	16.175	0.000	0.000	0.000	0.000	0.000	0.000
244	C	253	PHE	0	0.012	0.000	12.019	0.131	0.131	0.000	0.000	0.000	0.000
245	C	254	ASP	-1	-0.774	-0.869	12.842	0.727	0.727	0.000	0.000	0.000	0.000
246	C	255	TYR	0	0.053	0.011	14.694	-0.036	-0.036	0.000	0.000	0.000	0.000
247	C	256	VAL	0	-0.026	-0.015	16.566	-0.042	-0.042	0.000	0.000	0.000	0.000
248	C	257	VAL	0	0.041	0.025	19.098	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	258	LYS	1	0.838	0.902	21.632	-0.046	-0.046	0.000	0.000	0.000	0.000
250	C	296	CYS	0	0.011	0.012	18.179	-0.027	-0.027	0.000	0.000	0.000	0.000
251	C	260	ASN	0	-0.001	-0.018	22.925	-0.012	-0.012	0.000	0.000	0.000	0.000
252	C	261	GLU	-1	-0.813	-0.890	24.422	0.043	0.043	0.000	0.000	0.000	0.000
253	C	262	GLY	0	0.056	0.042	21.959	-0.015	-0.015	0.000	0.000	0.000	0.000
254	C	263	PRO	0	-0.011	-0.013	22.582	-0.019	-0.019	0.000	0.000	0.000	0.000
255	C	264	THR	0	-0.129	-0.065	24.141	-0.011	-0.011	0.000	0.000	0.000	0.000
256	C	265	LEU	0	-0.027	-0.003	20.444	0.006	0.006	0.000	0.000	0.000	0.000
257	C	266	PRO	0	0.008	0.013	24.020	-0.025	-0.025	0.000	0.000	0.000	0.000
258	C	267	ASP	-1	-0.848	-0.929	21.677	-0.348	-0.348	0.000	0.000	0.000	0.000
259	C	268	ILE	0	-0.022	-0.009	17.672	0.032	0.032	0.000	0.000	0.000	0.000
260	C	269	SER	0	-0.027	-0.005	19.413	-0.085	-0.085	0.000	0.000	0.000	0.000
261	C	270	PHE	0	0.027	0.018	15.530	0.007	0.007	0.000	0.000	0.000	0.000
262	C	271	HIS	0	-0.036	-0.027	19.062	-0.047	-0.047	0.000	0.000	0.000	0.000
263	C	272	LEU	0	0.017	0.001	15.540	-0.021	-0.021	0.000	0.000	0.000	0.000
264	C	273	GLY	0	0.013	-0.004	19.360	0.004	0.004	0.000	0.000	0.000	0.000
265	C	274	GLY	0	-0.031	-0.017	21.931	0.053	0.053	0.000	0.000	0.000	0.000
266	C	275	LYS	1	0.865	0.928	20.532	0.684	0.684	0.000	0.000	0.000	0.000
267	C	276	GLU	-1	-0.790	-0.878	22.282	-0.479	-0.479	0.000	0.000	0.000	0.000
268	C	277	TYR	0	-0.046	-0.026	17.180	-0.009	-0.009	0.000	0.000	0.000	0.000
269	C	278	THR	0	0.025	0.000	18.871	-0.010	-0.010	0.000	0.000	0.000	0.000
270	C	279	LEU	0	-0.057	-0.017	12.917	-0.040	-0.040	0.000	0.000	0.000	0.000
271	C	280	THR	0	0.027	0.013	17.503	0.081	0.081	0.000	0.000	0.000	0.000
272	C	281	SER	0	0.062	0.020	17.958	-0.044	-0.044	0.000	0.000	0.000	0.000
273	C	282	ALA	0	-0.013	-0.010	18.056	0.006	0.006	0.000	0.000	0.000	0.000
274	C	283	ASP	-1	-0.843	-0.914	14.570	-0.608	-0.608	0.000	0.000	0.000	0.000
275	C	284	TYR	0	-0.022	-0.035	13.454	-0.080	-0.080	0.000	0.000	0.000	0.000
276	C	285	VAL	0	-0.040	-0.005	14.543	0.081	0.081	0.000	0.000	0.000	0.000
277	C	286	PHE	0	0.039	0.021	8.736	-0.038	-0.038	0.000	0.000	0.000	0.000
278	C	287	GLN	0	-0.048	-0.028	14.786	0.047	0.047	0.000	0.000	0.000	0.000
279	C	288	GLU	-1	-0.855	-0.923	14.444	-0.024	-0.024	0.000	0.000	0.000	0.000
280	C	289	SER	0	-0.146	-0.099	18.677	0.028	0.028	0.000	0.000	0.000	0.000
281	C	290	TYR	0	0.105	0.051	22.266	-0.007	-0.007	0.000	0.000	0.000	0.000
282	C	291	SER	0	-0.019	-0.008	25.006	0.009	0.009	0.000	0.000	0.000	0.000
283	C	292	SER	0	-0.008	-0.010	25.838	0.013	0.013	0.000	0.000	0.000	0.000
284	C	293	LYS	1	0.934	0.946	27.739	-0.063	-0.063	0.000	0.000	0.000	0.000
285	C	294	LYS	1	0.964	1.002	22.310	-0.033	-0.033	0.000	0.000	0.000	0.000
286	C	295	LEU	0	-0.013	-0.006	20.549	-0.013	-0.013	0.000	0.000	0.000	0.000
287	C	297	THR	0	0.049	0.034	12.466	0.005	0.005	0.000	0.000	0.000	0.000
288	C	298	LEU	0	0.014	0.013	14.638	-0.090	-0.090	0.000	0.000	0.000	0.000
289	C	299	ALA	0	-0.015	-0.006	9.863	0.123	0.123	0.000	0.000	0.000	0.000
290	C	300	ILE	0	0.001	-0.010	10.783	-0.262	-0.262	0.000	0.000	0.000	0.000
291	C	301	HIS	0	-0.029	-0.005	9.830	0.374	0.374	0.000	0.000	0.000	0.000
292	C	302	ALA	0	-0.013	-0.015	11.865	-0.219	-0.219	0.000	0.000	0.000	0.000
293	C	303	MET	0	-0.027	-0.026	4.995	0.080	0.080	0.000	0.000	0.000	0.000
294	C	304	ASP	-1	-0.820	-0.889	10.412	0.492	0.492	0.000	0.000	0.000	0.000
295	C	305	ILE	0	-0.018	-0.010	6.078	0.342	0.342	0.000	0.000	0.000	0.000
296	C	306	PRO	0	0.025	0.008	7.812	-0.272	-0.272	0.000	0.000	0.000	0.000
297	C	307	PRO	0	0.029	0.039	9.931	-0.235	-0.235	0.000	0.000	0.000	0.000
298	C	308	PRO	0	-0.030	-0.034	11.048	0.155	0.155	0.000	0.000	0.000	0.000
299	C	309	THR	0	-0.021	-0.009	6.790	0.019	0.019	0.000	0.000	0.000	0.000
300	C	310	GLY	0	0.021	0.017	9.990	-0.150	-0.150	0.000	0.000	0.000	0.000
301	C	311	PRO	0	-0.004	-0.017	11.013	0.069	0.069	0.000	0.000	0.000	0.000
302	C	312	THR	0	-0.062	-0.060	8.807	-0.154	-0.154	0.000	0.000	0.000	0.000
303	C	313	TRP	0	0.034	0.023	10.986	0.242	0.242	0.000	0.000	0.000	0.000
304	C	314	ALA	0	0.001	0.018	6.063	-0.228	-0.228	0.000	0.000	0.000	0.000
305	C	315	LEU	0	-0.017	0.003	8.200	0.394	0.394	0.000	0.000	0.000	0.000
306	C	316	GLY	0	0.098	0.047	5.568	-0.591	-0.591	0.000	0.000	0.000	0.000
307	C	317	ALA	0	0.000	-0.018	3.195	0.961	1.273	0.024	-0.071	-0.265	0.000
308	C	318	THR	0	-0.046	-0.022	5.150	0.568	0.607	-0.001	-0.002	-0.036	0.000
309	C	319	PHE	0	-0.011	-0.010	8.711	0.359	0.359	0.000	0.000	0.000	0.000
310	C	320	ILE	0	-0.027	-0.011	6.376	0.166	0.166	0.000	0.000	0.000	0.000
311	C	321	ARG	1	0.895	0.953	6.574	1.211	1.211	0.000	0.000	0.000	0.000
312	C	322	LYS	1	0.828	0.938	9.811	0.818	0.818	0.000	0.000	0.000	0.000
313	C	323	PHE	0	-0.050	-0.034	12.171	0.190	0.190	0.000	0.000	0.000	0.000
314	C	324	TYR	0	0.121	0.077	11.958	-0.281	-0.281	0.000	0.000	0.000	0.000
315	C	325	THR	0	-0.036	-0.034	10.768	0.033	0.033	0.000	0.000	0.000	0.000
316	C	326	GLU	-1	-0.835	-0.876	12.575	-1.072	-1.072	0.000	0.000	0.000	0.000
317	C	327	PHE	0	-0.021	-0.026	9.792	-0.051	-0.051	0.000	0.000	0.000	0.000
318	C	328	ASP	-1	-0.745	-0.884	14.652	-0.741	-0.741	0.000	0.000	0.000	0.000
319	C	329	ARG	1	0.881	0.928	14.294	1.032	1.032	0.000	0.000	0.000	0.000
320	C	330	ARG	1	0.938	0.983	17.712	0.571	0.571	0.000	0.000	0.000	0.000
321	C	331	ASN	0	-0.100	-0.066	20.718	0.117	0.117	0.000	0.000	0.000	0.000
322	C	332	ASN	0	-0.038	0.001	17.239	-0.045	-0.045	0.000	0.000	0.000	0.000
323	C	333	ARG	1	0.908	0.962	17.455	0.792	0.792	0.000	0.000	0.000	0.000
324	C	334	ILE	0	0.021	0.005	11.755	-0.087	-0.087	0.000	0.000	0.000	0.000
325	C	335	GLY	0	-0.004	0.004	15.856	0.148	0.148	0.000	0.000	0.000	0.000
326	C	336	PHE	0	-0.009	-0.009	12.545	-0.125	-0.125	0.000	0.000	0.000	0.000
327	C	337	ALA	0	0.044	0.016	16.151	0.133	0.133	0.000	0.000	0.000	0.000
328	C	338	LEU	0	-0.025	-0.015	16.172	-0.095	-0.095	0.000	0.000	0.000	0.000
329	C	339	ALA	0	-0.003	-0.001	13.712	0.030	0.030	0.000	0.000	0.000	0.000
330	C	340	ARG	0	0.005	0.025	15.786	-0.083	-0.083	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #331(C:167:LPO )