FMO DATABASE

FMODB ID: Q8G8Y

Calculation Name: 3O9L-A-Xray78

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3r,4s)-n-[2-chloro-5-(3-methoxypropyl)benzyl]-n-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide

ligand 3-letter code: LPN

PDB ID: 3O9L

Chain ID: A

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
LigandResidueName	LPN
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5189013.167107
FMO2-HF: Nuclear repulsion	5056588.562204
FMO2-HF: Total energy	-132424.604903
FMO2-MP2: Total energy	-132804.171438

3D Structure

Snapshot

Ligand structure

LPN

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.
-142.548	-87.576	94.943	-39.879	-110.041	0.216

Interactive mode: IFIE and PIEDA for fragment #331(A:168:LPN )

Summations of interaction energy for fragment #331(A:168:LPN )

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.
-142.548	-87.576	94.943	-39.879	-110.041	-0.216

Interaction energy analysis for fragmet #331(A:168:LPN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.215 / q_NPA : -0.059

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	A	8	SER	1	0.805	0.898	17.075	0.603	0.603	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.059	0.033	14.651	-0.045	-0.045	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.019	0.020	10.586	0.099	0.099	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.028	0.014	10.932	-0.140	-0.140	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.057	-0.016	5.291	0.009	0.009	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.042	-0.009	7.724	0.047	0.047	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.040	-0.005	6.171	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.027	0.001	6.142	0.172	0.172	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.045	0.008	6.749	-0.321	-0.321	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.855	-0.928	6.685	-1.741	-1.741	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.052	-0.022	4.012	-1.000	-0.573	0.000	-0.075	-0.352	0.000
12	A	19	GLN	0	0.032	0.012	2.201	-7.661	-4.431	5.082	-2.686	-5.626	-0.015
13	A	20	TYR	0	0.021	0.021	1.977	0.086	-3.228	8.529	-1.239	-3.977	0.000
14	A	21	TYR	0	0.025	0.009	2.757	0.015	0.822	0.479	-0.081	-1.206	-0.010
15	A	22	GLY	0	0.039	0.011	5.555	-0.380	-0.380	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.968	-0.979	8.956	-0.261	-0.261	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.034	-0.011	9.514	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.020	0.012	12.807	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.034	-0.029	9.280	0.033	0.033	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.037	0.017	13.623	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.110	-0.028	16.533	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.028	-0.021	20.024	0.017	0.017	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.006	0.004	17.033	0.020	0.020	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.032	0.027	13.114	-0.053	-0.053	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.024	-0.014	12.918	0.051	0.051	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.025	-0.016	6.879	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.834	0.921	7.416	1.296	1.296	0.000	0.000	0.000	0.000
28	A	35	VAL	0	0.015	0.019	5.945	-0.195	-0.195	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.056	0.036	2.467	-4.530	-0.876	1.593	-1.186	-4.061	0.007
30	A	37	PHE	0	-0.009	-0.017	4.363	-0.752	-0.468	0.000	-0.027	-0.257	0.000
31	A	38	ASP	-1	-0.724	-0.880	2.343	-17.796	-13.703	6.398	-3.846	-6.645	-0.046
32	A	39	THR	0	-0.032	0.009	4.540	0.309	0.515	-0.001	-0.020	-0.185	0.000
33	A	40	GLY	0	0.012	0.019	2.449	0.576	1.128	0.598	-0.369	-0.781	-0.001
34	A	41	SER	0	-0.087	-0.053	2.036	-0.840	1.544	2.737	-1.602	-3.519	-0.010
35	A	42	SER	0	0.027	-0.043	4.116	-0.132	0.072	0.002	-0.053	-0.153	0.000
36	A	43	ASN	0	-0.010	0.021	5.374	0.227	0.227	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.013	0.007	5.591	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.007	0.000	2.464	-7.217	-3.195	4.383	-1.971	-6.435	-0.004
39	A	46	VAL	0	0.026	0.016	3.655	0.763	1.625	0.476	-0.280	-1.058	-0.001
40	A	47	PRO	0	0.050	0.021	2.424	-1.259	0.314	0.655	-0.229	-1.999	-0.001
41	A	48	SER	0	0.005	0.020	4.776	-0.433	-0.360	0.003	-0.012	-0.064	0.000
42	A	49	SER	0	0.027	0.013	8.169	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.927	0.957	10.997	-0.507	-0.507	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.079	0.007	4.027	-1.435	-1.075	0.001	-0.058	-0.303	0.000
45	A	52	SER	0	0.032	0.023	10.139	-0.176	-0.176	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.023	1.000	11.368	-0.247	-0.247	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.076	-0.053	12.830	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.015	0.020	8.861	0.145	0.145	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.031	-0.013	8.920	-0.189	-0.189	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.019	-0.016	4.002	-0.368	-0.215	0.000	-0.013	-0.140	0.000
51	A	59	VAL	0	-0.023	0.002	6.613	-0.263	-0.263	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.073	-0.040	7.865	0.160	0.160	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.005	0.026	2.351	-1.168	-1.019	3.165	-0.830	-2.484	-0.008
54	A	62	LYS	1	0.897	0.942	5.863	1.357	1.357	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.031	-0.027	6.468	-0.219	-0.219	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.044	-0.003	8.597	0.013	0.013	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.832	-0.925	10.398	0.286	0.286	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.024	-0.009	13.723	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.128	-0.067	15.312	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.870	-0.931	17.121	0.047	0.047	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.079	-0.061	16.695	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.034	-0.021	18.707	0.019	0.019	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.049	-0.033	18.643	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.029	0.006	14.143	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.876	0.932	17.285	-0.154	-0.154	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.024	0.012	17.049	0.012	0.012	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.003	-0.005	15.396	0.005	0.005	0.000	0.000	0.000	0.000
68	A	76	GLY	0	-0.008	-0.008	15.040	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.004	0.012	13.733	0.022	0.022	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.944	-0.961	12.158	0.768	0.768	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.051	-0.024	7.695	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.015	-0.018	7.668	0.086	0.086	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.002	0.003	2.327	-1.838	-0.396	0.930	-0.488	-1.883	0.003
74	A	82	ARG	1	0.935	0.960	5.687	-1.614	-1.614	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.082	0.046	2.351	-5.182	-2.710	0.687	-0.730	-2.430	0.003
76	A	84	SER	0	0.013	-0.010	6.140	-0.815	-0.815	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.090	-0.061	7.621	-0.525	-0.525	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.023	0.016	8.435	-0.589	-0.589	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.082	-0.043	7.064	0.445	0.445	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.013	0.015	2.196	-0.865	-0.668	3.172	-0.792	-2.578	-0.002
81	A	89	SER	0	0.004	-0.002	4.886	-0.287	-0.226	-0.001	-0.005	-0.055	0.000
82	A	90	GLY	0	0.105	0.044	7.281	0.207	0.207	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.037	-0.003	8.380	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.019	-0.019	9.832	0.086	0.086	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.020	-0.037	11.215	-0.095	-0.095	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.015	0.003	12.937	0.017	0.017	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.719	-0.829	14.266	0.168	0.168	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.015	-0.026	15.722	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.023	0.015	11.356	0.009	0.009	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.025	-0.017	15.354	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.050	0.018	13.207	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.031	0.020	15.888	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.050	-0.026	17.198	0.046	0.046	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.039	-0.018	18.485	0.021	0.021	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.042	0.028	19.184	0.027	0.027	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.017	-0.009	16.690	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.015	0.008	17.411	0.055	0.055	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.030	-0.032	12.249	-0.145	-0.145	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.001	0.002	13.072	0.059	0.059	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.039	-0.019	7.752	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.024	0.019	6.270	-0.187	-0.187	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.782	-0.881	5.979	1.177	1.224	-0.001	-0.002	-0.043	0.000
103	A	111	VAL	0	-0.024	-0.020	2.639	0.456	-1.991	6.117	-0.963	-2.708	0.002
104	A	112	THR	0	0.002	-0.025	5.371	-0.436	-0.381	-0.001	-0.010	-0.044	0.000
105	A	113	GLU	-1	-0.944	-0.968	7.569	1.091	1.091	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.005	-0.003	2.260	-3.850	-2.394	5.151	-1.185	-5.422	0.006
107	A	115	PRO	0	-0.020	0.016	6.196	-0.618	-0.618	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.015	-0.008	6.938	0.422	0.422	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.015	0.047	7.042	0.020	0.020	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.040	0.009	2.941	-2.314	-1.416	1.086	-0.369	-1.614	0.004
111	A	119	PHE	0	0.057	-0.007	2.335	-8.542	-6.392	12.907	-3.170	-11.888	0.012
112	A	120	MET	0	-0.020	-0.014	3.078	-4.188	-3.021	0.149	-0.403	-0.913	-0.005
113	A	121	LEU	0	-0.053	-0.029	4.286	-0.784	-0.543	-0.001	-0.015	-0.225	0.000
114	A	122	ALA	0	-0.024	0.016	2.414	-2.052	-0.641	0.855	-0.583	-1.683	0.000
115	A	123	GLU	-1	-0.873	-0.927	4.046	-1.606	-1.230	0.003	-0.045	-0.334	0.000
116	A	124	PHE	0	-0.113	-0.050	2.623	-7.706	-2.191	4.421	-1.823	-8.113	0.000
117	A	125	ASP	-1	-0.749	-0.900	2.800	-6.282	-4.390	0.614	-0.845	-1.661	-0.009
118	A	126	GLY	0	0.022	-0.014	2.474	-7.263	-5.272	5.686	-2.751	-4.926	-0.023
119	A	127	VAL	0	-0.033	0.000	2.190	-5.497	-1.517	3.208	-0.795	-6.393	0.008
120	A	128	VAL	0	0.019	0.005	4.615	-0.077	0.219	0.000	-0.031	-0.264	0.000
121	A	129	GLY	0	0.007	0.011	5.942	-0.853	-0.853	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.094	-0.067	6.689	0.654	0.654	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.014	0.009	7.834	0.057	0.057	0.000	0.000	0.000	0.000
124	A	132	PHE	0	0.006	0.014	8.688	0.321	0.321	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.045	0.042	10.814	0.034	0.034	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.989	-1.002	12.886	-0.278	-0.278	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.021	-0.005	6.944	0.325	0.325	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.015	0.007	8.802	0.189	0.189	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.001	-0.009	5.604	0.085	0.085	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.010	-0.002	9.638	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.878	0.941	12.582	-0.029	-0.029	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.016	0.012	11.372	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.011	-0.011	12.844	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.053	0.046	11.032	0.098	0.098	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.068	0.033	11.488	0.011	0.011	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.020	-0.001	13.363	0.019	0.019	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.848	-0.928	14.827	-0.536	-0.536	0.000	0.000	0.000	0.000
138	A	146	ASN	0	0.002	-0.003	16.256	0.029	0.029	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.043	-0.023	15.755	0.017	0.017	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.006	-0.005	18.188	0.017	0.017	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.074	-0.048	20.998	0.032	0.032	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.106	-0.050	22.105	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	151	GLY	0	0.010	0.022	24.335	0.020	0.020	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.024	-0.019	22.976	0.006	0.006	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.048	-0.012	18.905	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.931	0.973	23.056	0.491	0.491	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.936	-0.977	22.088	-0.561	-0.561	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.887	-0.922	20.366	-0.550	-0.550	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.028	-0.022	18.093	-0.058	-0.058	0.000	0.000	0.000	0.000
150	A	158	PHE	0	0.003	-0.003	11.318	0.091	0.091	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.007	0.003	13.002	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.020	-0.019	5.749	0.060	0.060	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.037	0.013	9.670	0.013	0.013	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.025	-0.023	2.856	-0.466	0.552	0.198	-0.375	-0.841	-0.002
155	A	163	ASN	0	0.055	0.042	8.034	0.133	0.133	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.932	0.957	8.957	0.896	0.896	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.781	-0.886	11.198	-0.912	-0.912	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.110	-0.070	12.283	0.071	0.071	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.964	-0.977	15.990	-0.527	-0.527	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.073	-0.031	14.750	0.089	0.089	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.003	-0.002	14.425	0.059	0.059	0.000	0.000	0.000	0.000
162	A	170	GLN	0	0.038	0.033	10.897	-0.145	-0.145	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.006	0.004	12.239	0.090	0.090	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.021	-0.024	13.174	0.022	0.022	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.034	0.014	9.564	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.055	-0.005	7.845	-0.314	-0.314	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.057	-0.034	8.931	0.208	0.208	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.017	0.035	8.564	-0.171	-0.171	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.029	-0.015	10.486	0.211	0.211	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.029	-0.029	13.421	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.018	-0.012	16.076	0.092	0.092	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.009	-0.004	17.902	0.078	0.078	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.017	0.013	16.686	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.862	-0.949	16.504	-0.683	-0.683	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.020	-0.015	17.900	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.099	-0.037	18.429	0.025	0.025	0.000	0.000	0.000	0.000
177	A	185	HIS	0	0.007	0.006	14.834	0.021	0.021	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.048	-0.002	16.275	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.925	-0.965	18.504	-0.614	-0.614	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.033	0.000	21.491	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.046	-0.038	23.197	0.006	0.006	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.035	0.022	16.434	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.055	-0.023	20.590	0.086	0.086	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.058	-0.031	20.052	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.050	-0.021	17.498	0.086	0.086	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.022	-0.001	18.505	-0.103	-0.103	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.054	-0.009	13.308	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.033	-0.001	14.695	0.097	0.097	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.915	0.955	12.564	0.616	0.616	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.005	-0.011	14.726	-0.108	-0.108	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.046	0.021	13.023	0.105	0.105	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.033	-0.034	7.757	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.035	0.017	8.586	0.259	0.259	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.036	-0.021	9.603	-0.240	-0.240	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.028	0.011	11.476	0.213	0.213	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.025	-0.013	14.690	0.016	0.016	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.035	-0.009	14.839	-0.097	-0.097	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.910	0.948	17.993	0.634	0.634	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.068	0.055	20.368	0.056	0.056	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.022	-0.013	17.400	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.082	-0.047	20.664	0.071	0.071	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.059	0.019	22.730	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.017	0.018	24.765	0.047	0.047	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.030	-0.015	26.333	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.002	0.002	28.329	0.027	0.027	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.008	-0.011	24.730	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.015	0.015	24.603	0.020	0.020	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.036	0.020	19.990	0.045	0.045	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.177	-0.073	16.604	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.909	-0.942	21.066	-0.228	-0.228	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.899	-0.929	23.164	-0.214	-0.214	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.035	-0.031	21.234	-0.027	-0.027	0.000	0.000	0.000	0.000
213	A	222	LEU	0	0.005	-0.009	13.379	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.041	0.017	11.856	0.004	0.004	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.014	-0.001	5.619	0.103	0.103	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.001	-0.006	8.140	-0.251	-0.251	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.835	-0.904	1.943	-23.118	-23.497	7.503	-3.305	-3.820	-0.047
218	A	227	THR	0	0.051	0.000	5.058	-0.644	-0.644	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.044	0.040	2.898	-2.034	0.438	0.436	-1.043	-1.865	-0.005
220	A	229	ALA	0	0.009	0.013	2.414	-15.275	-8.947	5.170	-4.332	-7.166	-0.062
221	A	230	SER	0	0.002	-0.020	2.435	-2.070	-0.043	2.521	-1.169	-3.380	-0.010
222	A	231	TYR	0	-0.046	-0.024	3.672	0.638	0.896	0.017	0.001	-0.275	0.000
223	A	232	ILE	0	0.023	0.034	7.396	-0.481	-0.481	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.056	-0.031	8.049	0.505	0.505	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.098	0.038	10.183	-0.211	-0.211	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.046	0.024	12.519	0.209	0.209	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.057	0.017	14.179	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.016	-0.012	16.664	-0.077	-0.077	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.057	-0.026	16.565	-0.060	-0.060	0.000	0.000	0.000	0.000
230	A	239	ILE	0	0.011	0.006	14.294	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.940	-0.965	17.666	0.304	0.304	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.958	0.979	20.855	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.020	0.016	17.492	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.038	-0.026	15.938	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.978	-0.988	21.270	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.001	0.003	24.355	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.064	-0.025	19.513	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.023	0.029	23.816	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.068	-0.032	19.957	0.013	0.013	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.891	0.935	21.546	0.028	0.028	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.957	0.989	18.340	-0.695	-0.695	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.887	0.935	15.943	-0.204	-0.204	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.075	-0.045	16.716	0.029	0.029	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.019	-0.004	12.091	0.119	0.119	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.799	-0.876	12.315	0.435	0.435	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.052	0.014	13.985	0.027	0.027	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.015	-0.006	15.859	-0.089	-0.089	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.073	0.043	18.493	0.038	0.038	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.840	0.932	21.320	0.081	0.081	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.005	0.012	18.058	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.017	-0.021	23.082	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.875	-0.941	25.090	-0.134	-0.134	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.045	0.034	21.906	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.026	0.022	22.148	-0.040	-0.040	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.123	-0.050	23.959	0.005	0.005	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.016	0.007	20.350	0.023	0.023	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.006	0.013	23.583	-0.028	-0.028	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.855	-0.950	21.541	-0.585	-0.585	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.031	-0.010	17.863	0.055	0.055	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.015	-0.004	19.369	-0.104	-0.104	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.008	0.000	15.233	0.019	0.019	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.073	0.045	19.323	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.017	0.006	15.881	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	273	GLY	0	-0.007	-0.013	19.622	0.008	0.008	0.000	0.000	0.000	0.000
265	A	274	GLY	0	0.000	-0.020	22.121	0.046	0.046	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.911	0.952	22.442	0.689	0.689	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.872	-0.924	22.459	-0.581	-0.581	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.077	-0.043	17.169	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.008	-0.004	18.810	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.029	-0.008	13.282	-0.045	-0.045	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.011	0.000	17.462	0.102	0.102	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.018	-0.018	18.035	-0.087	-0.087	0.000	0.000	0.000	0.000
273	A	282	ALA	0	0.010	-0.012	17.986	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.830	-0.904	14.247	-1.111	-1.111	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.025	-0.027	13.125	-0.190	-0.190	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.019	0.003	14.408	0.077	0.077	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.038	0.028	9.057	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.048	-0.045	15.202	0.107	0.107	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.861	-0.928	14.882	-0.394	-0.394	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.077	-0.056	19.192	0.063	0.063	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.105	0.050	22.674	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.040	-0.013	25.508	0.026	0.026	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.037	0.010	26.204	0.003	0.003	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.899	0.941	27.983	0.065	0.065	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.966	0.987	22.724	0.142	0.142	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.020	-0.007	20.295	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.057	0.039	12.108	0.056	0.056	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.028	0.016	14.341	-0.101	-0.101	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.009	0.006	9.665	0.074	0.074	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.039	0.000	10.653	-0.308	-0.308	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.070	-0.018	9.682	0.408	0.408	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.002	-0.007	11.635	-0.212	-0.212	0.000	0.000	0.000	0.000
293	A	303	MET	0	0.004	-0.014	5.296	0.118	0.118	0.000	0.000	0.000	0.000
294	A	304	ASP	-1	-0.888	-0.934	9.772	0.493	0.493	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.006	0.012	5.847	0.415	0.415	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.024	0.000	7.981	-0.277	-0.277	0.000	0.000	0.000	0.000
297	A	307	PRO	0	-0.015	0.013	9.988	-0.112	-0.112	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.001	-0.019	11.642	0.136	0.136	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.006	-0.002	6.974	-0.122	-0.122	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.003	0.013	10.024	-0.196	-0.196	0.000	0.000	0.000	0.000
301	A	311	PRO	0	-0.013	-0.020	10.725	0.053	0.053	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.065	-0.082	8.774	-0.109	-0.109	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.037	0.022	11.040	0.172	0.172	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.007	0.020	5.977	-0.132	-0.132	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.028	-0.020	8.068	0.313	0.313	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.074	0.038	6.186	-0.385	-0.385	0.000	0.000	0.000	0.000
307	A	317	ALA	0	-0.011	-0.020	3.309	0.726	1.017	0.017	-0.072	-0.236	0.000
308	A	318	THR	0	-0.060	-0.035	5.149	0.605	0.643	-0.001	-0.002	-0.036	0.000
309	A	319	PHE	0	-0.020	-0.009	8.798	0.417	0.417	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.004	-0.003	6.006	0.289	0.289	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.836	0.919	6.532	2.853	2.853	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.806	0.929	9.847	1.219	1.219	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.041	-0.026	12.205	0.266	0.266	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.104	0.064	11.761	-0.235	-0.235	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.022	-0.027	10.789	0.052	0.052	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.850	-0.921	12.622	-0.983	-0.983	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.003	-0.006	9.752	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.743	-0.878	15.045	-0.638	-0.638	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.935	0.949	14.310	0.775	0.775	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.913	0.981	17.870	0.489	0.489	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.087	-0.062	20.976	0.108	0.108	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.012	0.015	17.016	-0.051	-0.051	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.917	0.970	17.874	0.730	0.730	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.008	0.004	12.048	-0.057	-0.057	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.001	-0.002	16.303	0.133	0.133	0.000	0.000	0.000	0.000
326	A	336	PHE	0	0.007	0.000	12.628	-0.118	-0.118	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.031	0.012	16.252	0.143	0.143	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.038	-0.012	16.185	-0.130	-0.130	0.000	0.000	0.000	0.000
329	A	339	ALA	0	-0.018	-0.015	13.762	0.048	0.048	0.000	0.000	0.000	0.000
330	A	340	ARG	0	0.013	0.010	15.857	-0.258	-0.258	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:168:LPN )