FMO DATABASE

FMODB ID: R1G18

Calculation Name: 3O9L-C-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: 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	-5164406.712249
FMO2-HF: Nuclear repulsion	5031982.225012
FMO2-HF: Total energy	-132424.487237
FMO2-MP2: Total energy	-132803.975074

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.
-128.015	-86.749	101.488	-37.109	-105.652	0.188

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

Summations of interaction energy for fragment #331(C:167: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.
-128.015	-86.749	101.488	-37.109	-105.652	-0.188

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

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 : -0.033

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	0.765	0.878	17.839	0.799	0.799	0.000	0.000	0.000	0.000
2	C	9	SER	0	0.045	0.018	15.298	-0.015	-0.015	0.000	0.000	0.000	0.000
3	C	10	VAL	0	0.061	0.037	11.354	0.088	0.088	0.000	0.000	0.000	0.000
4	C	11	ILE	0	0.018	0.013	11.661	-0.104	-0.104	0.000	0.000	0.000	0.000
5	C	12	LEU	0	-0.062	-0.021	5.508	-0.095	-0.095	0.000	0.000	0.000	0.000
6	C	13	THR	0	-0.025	-0.010	7.592	0.354	0.354	0.000	0.000	0.000	0.000
7	C	14	ASN	0	-0.012	-0.013	6.357	-0.385	-0.385	0.000	0.000	0.000	0.000
8	C	15	TYR	0	0.030	0.006	6.168	0.220	0.220	0.000	0.000	0.000	0.000
9	C	16	MET	0	0.031	0.012	6.437	-0.212	-0.212	0.000	0.000	0.000	0.000
10	C	17	ASP	-1	-0.826	-0.917	7.726	-1.136	-1.136	0.000	0.000	0.000	0.000
11	C	18	THR	0	-0.112	-0.050	4.316	-0.588	-0.039	0.000	-0.203	-0.346	0.000
12	C	19	GLN	0	0.045	0.030	1.986	-5.730	-6.844	11.716	-4.782	-5.820	-0.017
13	C	20	TYR	0	0.033	0.022	1.585	3.952	-3.296	11.608	-0.101	-4.259	0.006
14	C	21	TYR	0	0.024	0.009	2.468	-3.032	-3.070	1.962	-0.197	-1.727	-0.017
15	C	22	GLY	0	0.046	0.017	4.990	0.483	0.525	-0.001	-0.007	-0.034	0.000
16	C	23	GLU	-1	-0.974	-0.969	8.700	-1.640	-1.640	0.000	0.000	0.000	0.000
17	C	24	ILE	0	-0.018	0.003	10.216	0.103	0.103	0.000	0.000	0.000	0.000
18	C	25	GLY	0	-0.017	-0.008	12.796	-0.037	-0.037	0.000	0.000	0.000	0.000
19	C	26	ILE	0	-0.034	-0.028	9.797	0.084	0.084	0.000	0.000	0.000	0.000
20	C	27	GLY	0	0.090	0.055	13.945	-0.025	-0.025	0.000	0.000	0.000	0.000
21	C	28	THR	0	-0.085	-0.013	16.630	-0.110	-0.110	0.000	0.000	0.000	0.000
22	C	29	PRO	0	0.010	-0.023	19.800	0.044	0.044	0.000	0.000	0.000	0.000
23	C	30	PRO	0	0.013	-0.001	17.064	0.020	0.020	0.000	0.000	0.000	0.000
24	C	31	GLN	0	0.030	0.030	12.898	-0.076	-0.076	0.000	0.000	0.000	0.000
25	C	32	THR	0	-0.020	-0.019	11.750	0.120	0.120	0.000	0.000	0.000	0.000
26	C	33	PHE	0	0.004	0.001	7.173	-0.052	-0.052	0.000	0.000	0.000	0.000
27	C	34	LYS	1	0.989	0.998	7.058	3.510	3.510	0.000	0.000	0.000	0.000
28	C	35	VAL	0	-0.034	-0.011	6.162	-0.488	-0.488	0.000	0.000	0.000	0.000
29	C	36	VAL	0	0.061	0.035	2.396	-2.755	-0.688	2.978	-0.911	-4.134	-0.002
30	C	37	PHE	0	-0.011	-0.009	4.623	1.001	1.205	-0.001	-0.019	-0.185	0.000
31	C	38	ASP	-1	-0.706	-0.833	2.744	-17.642	-12.037	1.701	-2.708	-4.598	-0.026
32	C	39	THR	0	-0.059	-0.046	5.059	0.483	0.624	-0.001	-0.008	-0.132	0.000
33	C	40	GLY	0	0.009	0.010	3.018	0.673	1.252	0.074	-0.154	-0.499	0.000
34	C	41	SER	0	-0.072	-0.065	2.388	-2.764	1.044	1.027	-1.707	-3.128	-0.011
35	C	42	SER	0	-0.002	-0.021	4.308	-0.090	0.090	0.000	-0.028	-0.153	0.000
36	C	43	ASN	0	-0.015	-0.004	5.176	0.321	0.321	0.000	0.000	0.000	0.000
37	C	44	VAL	0	0.019	0.020	5.473	-0.499	-0.499	0.000	0.000	0.000	0.000
38	C	45	TRP	0	0.005	-0.001	3.010	-3.581	0.484	0.613	-1.175	-3.502	-0.001
39	C	46	VAL	0	0.017	0.010	3.639	-0.721	-0.030	0.182	-0.153	-0.719	0.001
40	C	47	PRO	0	0.045	0.031	2.017	0.112	0.199	4.127	-0.771	-3.443	0.000
41	C	48	SER	0	0.035	0.023	4.148	-1.126	-1.140	0.035	0.135	-0.157	0.000
42	C	49	SER	0	0.022	0.009	7.714	-0.165	-0.165	0.000	0.000	0.000	0.000
43	C	50	LYS	1	0.922	0.957	10.706	-0.964	-0.964	0.000	0.000	0.000	0.000
44	C	58	CYS	0	-0.066	0.003	4.322	-1.463	-1.184	-0.001	-0.028	-0.250	0.000
45	C	52	SER	0	-0.006	-0.007	9.636	-0.349	-0.349	0.000	0.000	0.000	0.000
46	C	53	ARG	1	0.911	0.941	9.606	-0.133	-0.133	0.000	0.000	0.000	0.000
47	C	54	LEU	0	-0.018	0.004	12.999	-0.108	-0.108	0.000	0.000	0.000	0.000
48	C	55	TYR	0	0.018	0.016	8.749	0.081	0.081	0.000	0.000	0.000	0.000
49	C	56	THR	0	0.025	-0.008	9.123	-0.185	-0.185	0.000	0.000	0.000	0.000
50	C	57	ALA	0	0.012	-0.009	3.862	-0.357	-0.181	0.000	-0.016	-0.160	0.000
51	C	59	VAL	0	-0.058	-0.019	6.368	-0.101	-0.101	0.000	0.000	0.000	0.000
52	C	60	TYR	0	-0.037	-0.023	6.891	0.289	0.289	0.000	0.000	0.000	0.000
53	C	61	HIS	0	0.002	0.027	2.568	-3.366	-3.725	6.510	-1.619	-4.532	-0.017
54	C	62	LYS	1	0.840	0.926	5.136	2.497	2.497	0.000	0.000	0.000	0.000
55	C	63	LEU	0	-0.058	-0.034	5.938	0.014	0.014	0.000	0.000	0.000	0.000
56	C	64	PHE	0	-0.031	-0.019	8.129	-0.087	-0.087	0.000	0.000	0.000	0.000
57	C	65	ASP	-1	-0.867	-0.927	10.017	0.328	0.328	0.000	0.000	0.000	0.000
58	C	66	ALA	0	-0.007	-0.013	13.270	-0.055	-0.055	0.000	0.000	0.000	0.000
59	C	67	SER	0	-0.100	-0.055	14.829	-0.052	-0.052	0.000	0.000	0.000	0.000
60	C	68	ASP	-1	-0.911	-0.943	17.138	-0.077	-0.077	0.000	0.000	0.000	0.000
61	C	69	SER	0	-0.082	-0.056	16.735	-0.084	-0.084	0.000	0.000	0.000	0.000
62	C	70	SER	0	-0.037	-0.032	18.699	0.047	0.047	0.000	0.000	0.000	0.000
63	C	71	SER	0	-0.052	-0.030	18.951	-0.017	-0.017	0.000	0.000	0.000	0.000
64	C	72	TYR	0	0.002	0.019	14.201	0.004	0.004	0.000	0.000	0.000	0.000
65	C	73	LYS	1	0.936	0.960	17.439	-0.366	-0.366	0.000	0.000	0.000	0.000
66	C	74	HIS	0	-0.004	0.015	15.828	0.102	0.102	0.000	0.000	0.000	0.000
67	C	75	ASN	0	-0.037	-0.030	15.863	-0.022	-0.022	0.000	0.000	0.000	0.000
68	C	76	GLY	0	-0.017	-0.012	15.405	-0.078	-0.078	0.000	0.000	0.000	0.000
69	C	77	THR	0	-0.021	-0.004	14.849	0.071	0.071	0.000	0.000	0.000	0.000
70	C	78	GLU	-1	-0.880	-0.941	12.538	1.930	1.930	0.000	0.000	0.000	0.000
71	C	79	LEU	0	-0.053	-0.030	8.280	-0.084	-0.084	0.000	0.000	0.000	0.000
72	C	80	THR	0	-0.008	-0.013	9.059	0.144	0.144	0.000	0.000	0.000	0.000
73	C	81	LEU	0	0.018	0.005	3.253	-2.488	-0.666	0.385	-0.570	-1.637	0.006
74	C	82	ARG	1	0.926	0.974	7.264	-2.471	-2.471	0.000	0.000	0.000	0.000
75	C	83	TYR	0	0.035	0.012	2.782	-3.966	-1.740	0.326	-0.468	-2.085	0.000
76	C	84	SER	0	-0.016	-0.005	6.374	-1.293	-1.293	0.000	0.000	0.000	0.000
77	C	85	THR	0	-0.015	-0.022	7.549	-0.367	-0.367	0.000	0.000	0.000	0.000
78	C	86	GLY	0	0.005	0.001	8.093	-0.779	-0.779	0.000	0.000	0.000	0.000
79	C	87	THR	0	-0.042	-0.019	8.195	0.625	0.625	0.000	0.000	0.000	0.000
80	C	88	VAL	0	0.018	0.013	2.891	-1.436	-0.409	0.155	-0.233	-0.949	0.001
81	C	89	SER	0	0.001	-0.003	6.068	-0.287	-0.287	0.000	0.000	0.000	0.000
82	C	90	GLY	0	0.086	0.033	7.120	0.441	0.441	0.000	0.000	0.000	0.000
83	C	91	PHE	0	-0.007	0.033	8.478	-0.274	-0.274	0.000	0.000	0.000	0.000
84	C	92	LEU	0	-0.057	-0.026	10.154	0.197	0.197	0.000	0.000	0.000	0.000
85	C	93	SER	0	-0.029	-0.035	11.568	-0.179	-0.179	0.000	0.000	0.000	0.000
86	C	94	GLN	0	-0.023	-0.028	13.321	-0.055	-0.055	0.000	0.000	0.000	0.000
87	C	95	ASP	-1	-0.728	-0.847	14.559	0.204	0.204	0.000	0.000	0.000	0.000
88	C	96	ILE	0	-0.007	0.001	16.149	-0.009	-0.009	0.000	0.000	0.000	0.000
89	C	97	ILE	0	0.024	0.009	12.002	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	98	THR	0	-0.056	-0.030	15.943	-0.039	-0.039	0.000	0.000	0.000	0.000
91	C	99	VAL	0	0.041	0.017	13.541	-0.099	-0.099	0.000	0.000	0.000	0.000
92	C	100	GLY	0	0.052	0.023	15.727	0.030	0.030	0.000	0.000	0.000	0.000
93	C	101	GLY	0	-0.031	-0.013	17.046	0.037	0.037	0.000	0.000	0.000	0.000
94	C	102	ILE	0	0.003	0.009	18.585	0.071	0.071	0.000	0.000	0.000	0.000
95	C	103	THR	0	0.006	0.003	19.759	-0.020	-0.020	0.000	0.000	0.000	0.000
96	C	104	VAL	0	0.011	-0.005	17.304	0.008	0.008	0.000	0.000	0.000	0.000
97	C	105	THR	0	-0.002	0.005	18.197	0.029	0.029	0.000	0.000	0.000	0.000
98	C	106	GLN	0	-0.029	-0.012	12.089	-0.179	-0.179	0.000	0.000	0.000	0.000
99	C	107	MET	0	-0.016	-0.009	13.871	0.062	0.062	0.000	0.000	0.000	0.000
100	C	108	PHE	0	-0.048	-0.029	8.267	-0.161	-0.161	0.000	0.000	0.000	0.000
101	C	109	GLY	0	0.041	0.019	7.126	-0.233	-0.233	0.000	0.000	0.000	0.000
102	C	110	GLU	-1	-0.792	-0.878	6.270	2.222	2.222	0.000	0.000	0.000	0.000
103	C	111	VAL	0	-0.026	-0.021	2.790	-1.478	-1.230	2.904	-0.605	-2.547	0.006
104	C	112	THR	0	-0.018	-0.031	5.049	-0.796	-0.681	-0.001	-0.009	-0.105	0.000
105	C	113	GLU	-1	-0.930	-0.969	7.418	1.440	1.440	0.000	0.000	0.000	0.000
106	C	114	MET	0	0.003	-0.005	2.338	-1.666	-2.265	7.532	-1.304	-5.630	0.010
107	C	115	PRO	0	-0.032	-0.003	5.894	-0.844	-0.844	0.000	0.000	0.000	0.000
108	C	116	ALA	0	-0.001	0.007	7.366	-0.141	-0.141	0.000	0.000	0.000	0.000
109	C	117	LEU	0	0.032	0.028	6.853	-0.383	-0.383	0.000	0.000	0.000	0.000
110	C	118	PRO	0	0.039	-0.003	3.048	-2.061	-1.043	0.848	-0.379	-1.488	0.004
111	C	119	PHE	0	0.040	-0.004	2.035	-6.896	-2.258	7.262	-2.651	-9.249	0.001
112	C	120	MET	0	0.005	0.002	2.797	-5.500	-4.561	0.463	-0.175	-1.227	-0.005
113	C	121	LEU	0	-0.065	-0.029	5.059	-0.762	-0.585	-0.001	-0.011	-0.165	0.000
114	C	122	ALA	0	0.004	0.019	2.209	-1.069	-0.417	2.758	-0.802	-2.608	-0.002
115	C	123	GLU	-1	-0.902	-0.951	3.688	-4.658	-4.167	0.014	-0.095	-0.410	-0.001
116	C	124	PHE	0	-0.091	-0.048	2.223	-7.542	-4.440	10.933	-2.857	-11.179	-0.006
117	C	125	ASP	-1	-0.800	-0.937	2.333	-10.605	-9.553	3.232	-1.425	-2.860	-0.014
118	C	126	GLY	0	0.015	-0.009	2.819	-2.619	-1.489	4.886	-1.433	-4.584	-0.014
119	C	127	VAL	0	-0.044	-0.008	2.212	-6.122	-2.194	2.698	-1.245	-5.381	0.004
120	C	128	VAL	0	0.013	0.000	4.906	1.005	1.233	0.000	-0.022	-0.206	0.000
121	C	129	GLY	0	0.016	0.006	5.990	-1.071	-1.071	0.000	0.000	0.000	0.000
122	C	130	MET	0	-0.052	-0.029	6.815	0.830	0.830	0.000	0.000	0.000	0.000
123	C	131	GLY	0	0.015	0.007	8.282	0.097	0.097	0.000	0.000	0.000	0.000
124	C	132	PHE	0	-0.052	-0.020	9.243	0.351	0.351	0.000	0.000	0.000	0.000
125	C	133	ILE	0	0.056	0.029	10.888	0.014	0.014	0.000	0.000	0.000	0.000
126	C	134	GLU	-1	-0.926	-0.968	12.774	0.016	0.016	0.000	0.000	0.000	0.000
127	C	135	GLN	0	-0.090	-0.036	6.924	-0.093	-0.093	0.000	0.000	0.000	0.000
128	C	136	ALA	0	0.023	0.030	8.542	0.131	0.131	0.000	0.000	0.000	0.000
129	C	137	ILE	0	0.019	0.003	6.311	0.015	0.015	0.000	0.000	0.000	0.000
130	C	138	GLY	0	-0.020	-0.017	9.709	-0.081	-0.081	0.000	0.000	0.000	0.000
131	C	139	ARG	1	0.878	0.931	12.624	-1.024	-1.024	0.000	0.000	0.000	0.000
132	C	140	VAL	0	-0.028	0.003	10.823	-0.144	-0.144	0.000	0.000	0.000	0.000
133	C	141	THR	0	0.045	0.014	12.634	-0.056	-0.056	0.000	0.000	0.000	0.000
134	C	142	PRO	0	0.053	0.043	10.719	0.113	0.113	0.000	0.000	0.000	0.000
135	C	143	ILE	0	0.049	0.018	11.256	-0.037	-0.037	0.000	0.000	0.000	0.000
136	C	144	PHE	0	0.017	-0.001	13.309	0.006	0.006	0.000	0.000	0.000	0.000
137	C	145	ASP	-1	-0.847	-0.917	15.087	-0.372	-0.372	0.000	0.000	0.000	0.000
138	C	146	ASN	0	0.019	-0.003	16.365	0.037	0.037	0.000	0.000	0.000	0.000
139	C	147	ILE	0	-0.037	-0.003	16.051	0.021	0.021	0.000	0.000	0.000	0.000
140	C	148	ILE	0	-0.004	-0.002	18.587	0.009	0.009	0.000	0.000	0.000	0.000
141	C	149	SER	0	-0.085	-0.042	21.259	0.050	0.050	0.000	0.000	0.000	0.000
142	C	150	GLN	0	-0.039	-0.029	21.716	-0.008	-0.008	0.000	0.000	0.000	0.000
143	C	151	GLY	0	-0.023	0.006	24.601	0.013	0.013	0.000	0.000	0.000	0.000
144	C	152	VAL	0	-0.018	-0.013	23.294	0.004	0.004	0.000	0.000	0.000	0.000
145	C	153	LEU	0	-0.070	-0.029	19.447	-0.028	-0.028	0.000	0.000	0.000	0.000
146	C	154	LYS	1	0.911	0.963	22.782	0.659	0.659	0.000	0.000	0.000	0.000
147	C	155	GLU	-1	-0.917	-0.964	21.975	-0.608	-0.608	0.000	0.000	0.000	0.000
148	C	156	ASP	-1	-0.900	-0.943	20.503	-0.564	-0.564	0.000	0.000	0.000	0.000
149	C	157	VAL	0	0.014	0.008	18.104	-0.048	-0.048	0.000	0.000	0.000	0.000
150	C	158	PHE	0	-0.013	-0.010	11.114	0.039	0.039	0.000	0.000	0.000	0.000
151	C	159	SER	0	0.008	-0.007	13.043	-0.029	-0.029	0.000	0.000	0.000	0.000
152	C	160	PHE	0	-0.013	-0.019	6.014	-0.072	-0.072	0.000	0.000	0.000	0.000
153	C	161	TYR	0	0.007	0.008	9.637	0.110	0.110	0.000	0.000	0.000	0.000
154	C	162	TYR	0	-0.042	-0.040	2.832	-1.225	-0.199	0.139	-0.358	-0.807	-0.003
155	C	163	ASN	0	0.062	0.035	7.955	0.199	0.199	0.000	0.000	0.000	0.000
156	C	164	ARG	1	0.948	0.952	9.479	0.740	0.740	0.000	0.000	0.000	0.000
157	C	165	ASP	-1	-0.841	-0.916	10.683	-1.330	-1.330	0.000	0.000	0.000	0.000
158	C	166	SER	0	-0.119	-0.071	12.498	0.102	0.102	0.000	0.000	0.000	0.000
159	C	167	GLU	-1	-0.844	-0.886	15.467	-0.655	-0.655	0.000	0.000	0.000	0.000
160	C	168	ASN	0	-0.076	-0.075	17.310	0.014	0.014	0.000	0.000	0.000	0.000
161	C	169	SER	0	-0.023	-0.027	18.743	-0.047	-0.047	0.000	0.000	0.000	0.000
162	C	170	GLN	0	-0.045	-0.008	20.296	-0.011	-0.011	0.000	0.000	0.000	0.000
163	C	171	SER	0	-0.004	0.015	15.170	-0.031	-0.031	0.000	0.000	0.000	0.000
164	C	172	LEU	0	0.006	0.015	12.582	-0.021	-0.021	0.000	0.000	0.000	0.000
165	C	173	GLY	0	0.026	0.011	9.940	0.007	0.007	0.000	0.000	0.000	0.000
166	C	174	GLY	0	0.069	0.009	8.104	-0.083	-0.083	0.000	0.000	0.000	0.000
167	C	175	GLN	0	-0.073	-0.043	9.181	0.185	0.185	0.000	0.000	0.000	0.000
168	C	176	ILE	0	0.020	0.036	7.354	-0.070	-0.070	0.000	0.000	0.000	0.000
169	C	177	VAL	0	-0.043	-0.017	11.094	0.174	0.174	0.000	0.000	0.000	0.000
170	C	178	LEU	0	0.016	0.006	13.595	-0.067	-0.067	0.000	0.000	0.000	0.000
171	C	179	GLY	0	0.011	-0.011	16.423	0.097	0.097	0.000	0.000	0.000	0.000
172	C	180	GLY	0	-0.063	-0.039	18.237	0.095	0.095	0.000	0.000	0.000	0.000
173	C	181	SER	0	0.049	0.030	16.800	-0.095	-0.095	0.000	0.000	0.000	0.000
174	C	182	ASP	-1	-0.903	-0.963	16.727	-0.794	-0.794	0.000	0.000	0.000	0.000
175	C	183	PRO	0	0.014	-0.014	17.977	-0.037	-0.037	0.000	0.000	0.000	0.000
176	C	184	GLN	0	-0.063	-0.023	19.087	0.072	0.072	0.000	0.000	0.000	0.000
177	C	185	HIS	0	0.019	0.007	14.926	0.020	0.020	0.000	0.000	0.000	0.000
178	C	186	TYR	0	0.005	0.035	16.131	-0.057	-0.057	0.000	0.000	0.000	0.000
179	C	187	GLU	-1	-0.969	-0.985	18.350	-0.541	-0.541	0.000	0.000	0.000	0.000
180	C	188	GLY	0	-0.039	-0.008	21.656	-0.009	-0.009	0.000	0.000	0.000	0.000
181	C	189	ASN	0	-0.031	-0.034	23.569	-0.014	-0.014	0.000	0.000	0.000	0.000
182	C	190	PHE	0	0.045	0.033	16.579	-0.011	-0.011	0.000	0.000	0.000	0.000
183	C	191	HIS	0	-0.075	-0.023	21.237	0.072	0.072	0.000	0.000	0.000	0.000
184	C	192	TYR	0	-0.018	-0.027	20.198	-0.041	-0.041	0.000	0.000	0.000	0.000
185	C	193	ILE	0	-0.058	-0.024	17.527	0.087	0.087	0.000	0.000	0.000	0.000
186	C	194	ASN	0	-0.006	-0.014	18.437	-0.067	-0.067	0.000	0.000	0.000	0.000
187	C	195	LEU	0	-0.019	-0.002	13.877	-0.010	-0.010	0.000	0.000	0.000	0.000
188	C	196	ILE	0	-0.054	-0.012	15.106	0.095	0.095	0.000	0.000	0.000	0.000
189	C	197	LYS	1	0.951	0.966	14.430	0.197	0.197	0.000	0.000	0.000	0.000
190	C	198	THR	0	0.038	0.019	15.069	-0.076	-0.076	0.000	0.000	0.000	0.000
191	C	199	GLY	0	0.010	0.009	13.151	0.122	0.122	0.000	0.000	0.000	0.000
192	C	200	VAL	0	-0.035	-0.025	7.929	-0.049	-0.049	0.000	0.000	0.000	0.000
193	C	201	TRP	0	0.034	0.018	8.750	0.323	0.323	0.000	0.000	0.000	0.000
194	C	202	GLN	0	0.009	-0.003	9.930	-0.290	-0.290	0.000	0.000	0.000	0.000
195	C	203	ILE	0	0.007	0.002	11.983	0.189	0.189	0.000	0.000	0.000	0.000
196	C	204	GLN	0	0.013	-0.007	15.193	0.010	0.010	0.000	0.000	0.000	0.000
197	C	205	MET	0	-0.027	0.007	15.295	-0.093	-0.093	0.000	0.000	0.000	0.000
198	C	206	LYS	1	0.853	0.933	18.741	0.462	0.462	0.000	0.000	0.000	0.000
199	C	207	GLY	0	0.050	0.033	20.902	0.030	0.030	0.000	0.000	0.000	0.000
200	C	208	VAL	0	-0.012	-0.005	18.876	-0.060	-0.060	0.000	0.000	0.000	0.000
201	C	209	SER	0	0.002	-0.002	21.365	0.068	0.068	0.000	0.000	0.000	0.000
202	C	210	VAL	0	0.016	0.013	22.912	-0.035	-0.035	0.000	0.000	0.000	0.000
203	C	211	GLY	0	0.001	-0.001	25.105	0.027	0.027	0.000	0.000	0.000	0.000
204	C	212	SER	0	-0.059	-0.029	27.527	-0.013	-0.013	0.000	0.000	0.000	0.000
205	C	213	SER	0	0.034	-0.014	29.201	0.029	0.029	0.000	0.000	0.000	0.000
206	C	214	THR	0	-0.061	-0.010	24.989	-0.016	-0.016	0.000	0.000	0.000	0.000
207	C	215	LEU	0	-0.058	-0.022	24.250	0.027	0.027	0.000	0.000	0.000	0.000
208	C	216	LEU	0	0.059	0.031	20.762	0.038	0.038	0.000	0.000	0.000	0.000
209	C	221	CYS	0	-0.156	-0.077	17.082	-0.022	-0.022	0.000	0.000	0.000	0.000
210	C	218	GLU	-1	-0.852	-0.916	21.613	-0.107	-0.107	0.000	0.000	0.000	0.000
211	C	219	ASP	-1	-0.949	-0.971	24.948	-0.064	-0.064	0.000	0.000	0.000	0.000
212	C	220	GLY	0	-0.057	-0.022	21.812	0.008	0.008	0.000	0.000	0.000	0.000
213	C	222	LEU	0	-0.015	-0.016	13.731	-0.056	-0.056	0.000	0.000	0.000	0.000
214	C	223	ALA	0	0.043	0.020	11.959	0.035	0.035	0.000	0.000	0.000	0.000
215	C	224	LEU	0	-0.001	0.009	5.231	0.116	0.116	0.000	0.000	0.000	0.000
216	C	225	VAL	0	-0.002	-0.004	8.416	-0.141	-0.141	0.000	0.000	0.000	0.000
217	C	226	ASP	-1	-0.836	-0.902	2.365	-19.947	-16.509	1.321	-2.160	-2.599	-0.033
218	C	227	THR	0	0.013	-0.016	5.254	0.011	0.011	0.000	0.000	0.000	0.000
219	C	228	GLY	0	0.044	0.040	2.581	-1.237	0.672	0.709	-0.901	-1.717	-0.004
220	C	229	ALA	0	-0.025	0.001	2.135	-8.805	-7.724	9.024	-3.576	-6.529	-0.046
221	C	230	SER	0	-0.012	-0.033	2.392	-1.216	0.141	3.363	-1.313	-3.407	-0.008
222	C	231	TYR	0	-0.010	-0.022	3.966	0.080	0.473	0.009	-0.051	-0.351	0.000
223	C	232	ILE	0	-0.022	0.008	7.332	-0.332	-0.332	0.000	0.000	0.000	0.000
224	C	233	SER	0	-0.018	-0.015	8.226	0.425	0.425	0.000	0.000	0.000	0.000
225	C	234	GLY	0	0.076	0.024	10.777	-0.230	-0.230	0.000	0.000	0.000	0.000
226	C	235	SER	0	0.030	0.016	13.171	0.148	0.148	0.000	0.000	0.000	0.000
227	C	236	THR	0	0.007	-0.002	14.417	-0.065	-0.065	0.000	0.000	0.000	0.000
228	C	237	SER	0	0.006	0.006	16.936	-0.076	-0.076	0.000	0.000	0.000	0.000
229	C	238	SER	0	0.015	0.001	17.362	-0.074	-0.074	0.000	0.000	0.000	0.000
230	C	239	ILE	0	-0.018	-0.009	14.469	-0.067	-0.067	0.000	0.000	0.000	0.000
231	C	240	GLU	-1	-0.931	-0.977	17.979	0.359	0.359	0.000	0.000	0.000	0.000
232	C	241	LYS	1	0.967	0.991	21.217	-0.055	-0.055	0.000	0.000	0.000	0.000
233	C	242	LEU	0	0.016	0.008	17.851	-0.026	-0.026	0.000	0.000	0.000	0.000
234	C	243	MET	0	-0.033	-0.020	16.093	-0.046	-0.046	0.000	0.000	0.000	0.000
235	C	244	GLU	-1	-0.965	-0.975	21.229	0.080	0.080	0.000	0.000	0.000	0.000
236	C	245	ALA	0	-0.074	-0.028	24.281	-0.014	-0.014	0.000	0.000	0.000	0.000
237	C	246	LEU	0	-0.027	-0.020	19.488	-0.015	-0.015	0.000	0.000	0.000	0.000
238	C	247	GLY	0	0.003	0.024	23.633	-0.014	-0.014	0.000	0.000	0.000	0.000
239	C	248	ALA	0	-0.044	-0.010	20.115	0.011	0.011	0.000	0.000	0.000	0.000
240	C	249	LYS	1	0.952	0.969	21.915	-0.007	-0.007	0.000	0.000	0.000	0.000
241	C	250	LYS	1	0.948	0.975	17.980	-0.596	-0.596	0.000	0.000	0.000	0.000
242	C	251	ARG	1	0.801	0.901	16.001	-0.048	-0.048	0.000	0.000	0.000	0.000
243	C	252	LEU	0	-0.027	-0.032	17.109	0.035	0.035	0.000	0.000	0.000	0.000
244	C	253	PHE	0	0.019	0.001	12.730	0.105	0.105	0.000	0.000	0.000	0.000
245	C	254	ASP	-1	-0.789	-0.867	12.893	0.123	0.123	0.000	0.000	0.000	0.000
246	C	255	TYR	0	0.053	0.019	14.648	0.069	0.069	0.000	0.000	0.000	0.000
247	C	256	VAL	0	-0.021	-0.013	16.509	-0.070	-0.070	0.000	0.000	0.000	0.000
248	C	257	VAL	0	0.069	0.041	19.081	0.035	0.035	0.000	0.000	0.000	0.000
249	C	258	LYS	1	0.975	0.987	21.753	0.096	0.096	0.000	0.000	0.000	0.000
250	C	296	CYS	0	-0.050	-0.018	18.266	-0.036	-0.036	0.000	0.000	0.000	0.000
251	C	260	ASN	0	-0.036	-0.044	23.310	-0.007	-0.007	0.000	0.000	0.000	0.000
252	C	261	GLU	-1	-0.930	-0.965	25.243	-0.128	-0.128	0.000	0.000	0.000	0.000
253	C	262	GLY	0	0.011	0.025	22.417	-0.004	-0.004	0.000	0.000	0.000	0.000
254	C	263	PRO	0	0.009	-0.008	23.082	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	264	THR	0	-0.090	-0.042	24.977	0.000	0.000	0.000	0.000	0.000	0.000
256	C	265	LEU	0	0.001	0.009	21.113	0.014	0.014	0.000	0.000	0.000	0.000
257	C	266	PRO	0	-0.015	0.006	24.093	-0.022	-0.022	0.000	0.000	0.000	0.000
258	C	267	ASP	-1	-0.845	-0.930	22.747	-0.421	-0.421	0.000	0.000	0.000	0.000
259	C	268	ILE	0	-0.030	-0.007	18.542	0.043	0.043	0.000	0.000	0.000	0.000
260	C	269	SER	0	-0.006	-0.003	21.111	-0.063	-0.063	0.000	0.000	0.000	0.000
261	C	270	PHE	0	0.033	0.016	16.421	0.019	0.019	0.000	0.000	0.000	0.000
262	C	271	HIS	0	0.079	0.077	19.622	-0.068	-0.068	0.000	0.000	0.000	0.000
263	C	272	LEU	0	0.039	-0.003	16.286	0.003	0.003	0.000	0.000	0.000	0.000
264	C	273	GLY	0	0.004	-0.020	20.190	0.006	0.006	0.000	0.000	0.000	0.000
265	C	274	GLY	0	-0.052	-0.032	22.628	0.010	0.010	0.000	0.000	0.000	0.000
266	C	275	LYS	1	0.969	1.000	21.236	0.653	0.653	0.000	0.000	0.000	0.000
267	C	276	GLU	-1	-0.855	-0.962	23.153	-0.403	-0.403	0.000	0.000	0.000	0.000
268	C	277	TYR	0	-0.065	-0.035	18.129	-0.017	-0.017	0.000	0.000	0.000	0.000
269	C	278	THR	0	0.025	0.014	19.814	-0.003	-0.003	0.000	0.000	0.000	0.000
270	C	279	LEU	0	-0.051	-0.023	13.968	-0.060	-0.060	0.000	0.000	0.000	0.000
271	C	280	THR	0	0.018	-0.007	18.546	0.060	0.060	0.000	0.000	0.000	0.000
272	C	281	SER	0	0.037	0.017	18.842	-0.052	-0.052	0.000	0.000	0.000	0.000
273	C	282	ALA	0	-0.022	-0.025	18.761	-0.022	-0.022	0.000	0.000	0.000	0.000
274	C	283	ASP	-1	-0.821	-0.870	15.620	-0.734	-0.734	0.000	0.000	0.000	0.000
275	C	284	TYR	0	-0.045	-0.032	14.174	-0.073	-0.073	0.000	0.000	0.000	0.000
276	C	285	VAL	0	-0.029	-0.011	15.132	0.055	0.055	0.000	0.000	0.000	0.000
277	C	286	PHE	0	0.033	0.027	9.105	-0.024	-0.024	0.000	0.000	0.000	0.000
278	C	287	GLN	0	-0.006	-0.004	15.138	0.079	0.079	0.000	0.000	0.000	0.000
279	C	288	GLU	-1	-0.844	-0.922	14.468	-0.725	-0.725	0.000	0.000	0.000	0.000
280	C	289	SER	0	-0.076	-0.081	18.720	0.059	0.059	0.000	0.000	0.000	0.000
281	C	290	TYR	0	0.062	0.035	22.465	0.003	0.003	0.000	0.000	0.000	0.000
282	C	291	SER	0	-0.008	0.020	25.591	0.027	0.027	0.000	0.000	0.000	0.000
283	C	292	SER	0	0.066	0.021	26.355	-0.003	-0.003	0.000	0.000	0.000	0.000
284	C	293	LYS	1	0.858	0.928	27.423	0.136	0.136	0.000	0.000	0.000	0.000
285	C	294	LYS	1	0.903	0.947	22.634	0.256	0.256	0.000	0.000	0.000	0.000
286	C	295	LEU	0	0.014	0.011	20.680	0.004	0.004	0.000	0.000	0.000	0.000
287	C	297	THR	0	0.047	0.021	13.075	0.018	0.018	0.000	0.000	0.000	0.000
288	C	298	LEU	0	0.031	0.020	14.603	-0.064	-0.064	0.000	0.000	0.000	0.000
289	C	299	ALA	0	0.007	0.027	10.126	0.041	0.041	0.000	0.000	0.000	0.000
290	C	300	ILE	0	-0.014	-0.022	10.873	-0.135	-0.135	0.000	0.000	0.000	0.000
291	C	301	HIS	0	-0.044	-0.014	9.559	0.228	0.228	0.000	0.000	0.000	0.000
292	C	302	ALA	0	0.003	0.000	11.668	-0.108	-0.108	0.000	0.000	0.000	0.000
293	C	303	MET	0	-0.013	-0.024	4.807	0.188	0.188	0.000	0.000	0.000	0.000
294	C	304	ASP	-1	-0.890	-0.925	10.551	0.590	0.590	0.000	0.000	0.000	0.000
295	C	305	ILE	0	0.020	0.010	6.129	0.481	0.481	0.000	0.000	0.000	0.000
296	C	306	PRO	0	-0.003	-0.010	7.829	-0.281	-0.281	0.000	0.000	0.000	0.000
297	C	307	PRO	0	-0.017	0.011	10.308	-0.092	-0.092	0.000	0.000	0.000	0.000
298	C	308	PRO	0	-0.029	-0.043	11.520	0.179	0.179	0.000	0.000	0.000	0.000
299	C	309	THR	0	-0.014	-0.012	7.033	-0.059	-0.059	0.000	0.000	0.000	0.000
300	C	310	GLY	0	0.038	0.046	10.284	-0.204	-0.204	0.000	0.000	0.000	0.000
301	C	311	PRO	0	-0.014	-0.033	11.320	0.058	0.058	0.000	0.000	0.000	0.000
302	C	312	THR	0	-0.045	-0.034	9.515	-0.066	-0.066	0.000	0.000	0.000	0.000
303	C	313	TRP	0	0.014	0.015	11.004	0.122	0.122	0.000	0.000	0.000	0.000
304	C	314	ALA	0	0.001	0.006	6.409	-0.151	-0.151	0.000	0.000	0.000	0.000
305	C	315	LEU	0	-0.029	-0.016	8.521	0.276	0.276	0.000	0.000	0.000	0.000
306	C	316	GLY	0	0.097	0.057	6.802	-0.466	-0.466	0.000	0.000	0.000	0.000
307	C	317	ALA	0	0.011	-0.012	4.144	0.190	0.358	0.000	-0.014	-0.154	0.000
308	C	318	THR	0	-0.031	-0.023	6.224	0.063	0.063	0.000	0.000	0.000	0.000
309	C	319	PHE	0	-0.011	-0.002	9.600	0.147	0.147	0.000	0.000	0.000	0.000
310	C	320	ILE	0	0.008	-0.004	6.976	0.093	0.093	0.000	0.000	0.000	0.000
311	C	321	ARG	1	0.871	0.963	7.613	1.226	1.226	0.000	0.000	0.000	0.000
312	C	322	LYS	1	0.795	0.913	10.171	0.810	0.810	0.000	0.000	0.000	0.000
313	C	323	PHE	0	-0.061	-0.046	12.698	0.134	0.134	0.000	0.000	0.000	0.000
314	C	324	TYR	0	0.144	0.074	12.226	-0.190	-0.190	0.000	0.000	0.000	0.000
315	C	325	THR	0	-0.044	-0.029	11.009	0.095	0.095	0.000	0.000	0.000	0.000
316	C	326	GLU	-1	-0.916	-0.955	12.965	-1.005	-1.005	0.000	0.000	0.000	0.000
317	C	327	PHE	0	0.002	-0.002	10.080	0.038	0.038	0.000	0.000	0.000	0.000
318	C	328	ASP	-1	-0.719	-0.860	15.323	-0.622	-0.622	0.000	0.000	0.000	0.000
319	C	329	ARG	1	0.902	0.920	14.768	0.736	0.736	0.000	0.000	0.000	0.000
320	C	330	ARG	1	0.929	0.987	18.349	0.482	0.482	0.000	0.000	0.000	0.000
321	C	331	ASN	0	-0.129	-0.082	21.598	0.126	0.126	0.000	0.000	0.000	0.000
322	C	332	ASN	0	-0.040	-0.008	17.785	-0.017	-0.017	0.000	0.000	0.000	0.000
323	C	333	ARG	1	0.885	0.945	18.166	0.673	0.673	0.000	0.000	0.000	0.000
324	C	334	ILE	0	0.042	0.021	12.537	-0.074	-0.074	0.000	0.000	0.000	0.000
325	C	335	GLY	0	-0.004	0.009	16.636	0.122	0.122	0.000	0.000	0.000	0.000
326	C	336	PHE	0	-0.017	-0.011	13.095	-0.106	-0.106	0.000	0.000	0.000	0.000
327	C	337	ALA	0	0.024	0.009	16.588	0.114	0.114	0.000	0.000	0.000	0.000
328	C	338	LEU	0	-0.037	-0.013	16.472	-0.079	-0.079	0.000	0.000	0.000	0.000
329	C	339	ALA	0	0.014	-0.003	13.891	0.008	0.008	0.000	0.000	0.000	0.000
330	C	340	ARG	0	-0.020	0.005	15.933	-0.148	-0.148	0.000	0.000	0.000	0.000

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