FMO DATABASE

FMODB ID: MM47Z

Calculation Name: 2V16-C-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: methyl (3r)-1-[(5s,6s,8r)-5-amino-9-butylamino-6-hydroxy-3,3,8-trimethyl-9-oxo-nonanoyl]-3,4-dihydro-2h-quinoline-3-carboxylate

ligand 3-letter code: C47

PDB ID: 2V16

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	-5242874.188254
FMO2-HF: Nuclear repulsion	5112003.300506
FMO2-HF: Total energy	-130870.887749
FMO2-MP2: Total energy	-131250.100382

3D Structure

Snapshot

Ligand structure

C47

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.
-166.789	-126.770	109.592	-47.185	-102.421	0.122

Interactive mode: IFIE and PIEDA for fragment #331(C:1327:C47 )

Summations of interaction energy for fragment #331(C:1327:C47 )

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.
-166.789	-126.77	109.592	-47.185	-102.421	-0.122

Interaction energy analysis for fragmet #331(C:1327:C47 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.120 / q_NPA : -0.098

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	2	SER	1	0.842	0.919	18.865	1.088	1.088	0.000	0.000	0.000	0.000
2	C	3	SER	0	0.079	0.052	15.283	-0.101	-0.101	0.000	0.000	0.000	0.000
3	C	4	VAL	0	0.014	0.015	11.921	0.143	0.143	0.000	0.000	0.000	0.000
4	C	5	ILE	0	-0.017	-0.020	12.409	-0.088	-0.088	0.000	0.000	0.000	0.000
5	C	6	LEU	0	-0.061	-0.020	6.346	0.026	0.026	0.000	0.000	0.000	0.000
6	C	7	THR	0	-0.079	-0.064	8.880	0.013	0.013	0.000	0.000	0.000	0.000
7	C	8	ASN	0	0.039	0.021	6.875	-0.079	-0.079	0.000	0.000	0.000	0.000
8	C	9	TYR	0	0.034	0.027	5.792	0.173	0.173	0.000	0.000	0.000	0.000
9	C	10	MET	0	0.060	0.039	6.681	-0.056	-0.056	0.000	0.000	0.000	0.000
10	C	11	ASP	-1	-0.802	-0.854	6.889	-0.844	-0.844	0.000	0.000	0.000	0.000
11	C	12	THR	0	-0.098	-0.095	4.327	-0.849	-0.411	0.000	-0.034	-0.403	0.000
12	C	13	GLN	0	0.034	0.006	2.078	-5.902	-3.101	9.171	-4.336	-7.635	-0.012
13	C	14	TYR	0	-0.120	-0.068	2.636	-2.683	-0.817	0.553	-0.346	-2.073	0.004
14	C	15	TYR	0	-0.037	-0.054	4.100	-0.638	-0.366	0.000	-0.030	-0.241	0.000
15	C	16	GLY	0	0.047	0.031	6.816	-0.071	-0.071	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.974	-0.968	10.029	-0.183	-0.183	0.000	0.000	0.000	0.000
17	C	18	ILE	0	-0.058	-0.038	12.633	-0.139	-0.139	0.000	0.000	0.000	0.000
18	C	19	GLY	0	-0.036	-0.010	15.310	0.114	0.114	0.000	0.000	0.000	0.000
19	C	20	ILE	0	0.040	0.013	14.195	-0.080	-0.080	0.000	0.000	0.000	0.000
20	C	21	GLY	0	-0.026	-0.026	18.166	0.064	0.064	0.000	0.000	0.000	0.000
21	C	22	THR	0	-0.062	-0.013	21.640	-0.029	-0.029	0.000	0.000	0.000	0.000
22	C	23	PRO	0	0.042	0.045	25.094	-0.010	-0.010	0.000	0.000	0.000	0.000
23	C	24	PRO	0	0.036	-0.027	21.437	0.031	0.031	0.000	0.000	0.000	0.000
24	C	25	GLN	0	-0.038	0.009	18.691	0.096	0.096	0.000	0.000	0.000	0.000
25	C	26	THR	0	0.016	-0.012	16.495	-0.025	-0.025	0.000	0.000	0.000	0.000
26	C	27	PHE	0	-0.067	-0.029	12.603	0.063	0.063	0.000	0.000	0.000	0.000
27	C	28	LYS	1	1.110	1.063	9.300	-0.183	-0.183	0.000	0.000	0.000	0.000
28	C	29	VAL	0	-0.107	-0.068	7.502	0.323	0.323	0.000	0.000	0.000	0.000
29	C	30	VAL	0	0.047	0.027	2.238	-2.567	-0.314	1.709	-0.856	-3.106	0.003
30	C	31	PHE	0	-0.058	0.000	5.626	-0.218	-0.218	0.000	0.000	0.000	0.000
31	C	32	ASP	-1	-0.671	-0.831	1.900	-39.175	-39.517	12.739	-5.846	-6.551	-0.065
32	C	33	THR	0	-0.027	0.012	4.954	0.681	0.850	-0.001	-0.019	-0.149	0.000
33	C	34	GLY	0	0.055	0.033	2.418	-1.561	0.043	2.361	-1.896	-2.069	0.015
34	C	35	SER	0	-0.115	-0.093	1.892	-3.135	-2.154	6.099	-1.794	-5.285	-0.005
35	C	36	SER	0	-0.012	-0.067	3.541	-0.193	0.247	0.008	-0.015	-0.433	0.000
36	C	37	ASN	0	-0.010	0.008	4.189	0.333	0.546	0.000	-0.010	-0.202	0.000
37	C	38	VAL	0	0.018	0.025	6.039	-0.454	-0.454	0.000	0.000	0.000	0.000
38	C	39	TRP	0	-0.045	0.006	4.195	-0.134	0.214	0.000	-0.022	-0.326	0.000
39	C	40	VAL	0	0.043	-0.007	8.776	-0.096	-0.096	0.000	0.000	0.000	0.000
40	C	41	PRO	0	0.023	0.011	10.031	0.018	0.018	0.000	0.000	0.000	0.000
41	C	42	SER	0	-0.073	0.036	12.644	-0.252	-0.252	0.000	0.000	0.000	0.000
42	C	43	SER	0	0.048	0.009	16.228	0.103	0.103	0.000	0.000	0.000	0.000
43	C	44	LYS	1	1.023	0.970	18.927	-0.806	-0.806	0.000	0.000	0.000	0.000
44	C	52	CYS	0	-0.163	-0.094	9.840	0.013	0.013	0.000	0.000	0.000	0.000
45	C	46	SER	0	0.015	0.061	16.695	-0.137	-0.137	0.000	0.000	0.000	0.000
46	C	47	ARG	1	0.943	0.918	15.688	-0.762	-0.762	0.000	0.000	0.000	0.000
47	C	48	LEU	0	-0.074	-0.039	16.655	-0.050	-0.050	0.000	0.000	0.000	0.000
48	C	49	TYR	0	-0.020	-0.002	11.586	0.039	0.039	0.000	0.000	0.000	0.000
49	C	50	THR	0	0.040	-0.004	9.862	-0.009	-0.009	0.000	0.000	0.000	0.000
50	C	51	ALA	0	0.107	0.043	7.735	-0.179	-0.179	0.000	0.000	0.000	0.000
51	C	53	VAL	0	-0.044	-0.025	13.210	-0.159	-0.159	0.000	0.000	0.000	0.000
52	C	54	TYR	0	-0.060	-0.027	10.994	-0.149	-0.149	0.000	0.000	0.000	0.000
53	C	55	HIS	0	-0.021	0.007	5.829	-0.228	-0.228	0.000	0.000	0.000	0.000
54	C	56	LYS	1	0.827	0.913	11.509	-0.379	-0.379	0.000	0.000	0.000	0.000
55	C	57	LEU	0	-0.007	0.000	13.917	0.077	0.077	0.000	0.000	0.000	0.000
56	C	58	PHE	0	-0.024	-0.005	16.047	-0.149	-0.149	0.000	0.000	0.000	0.000
57	C	59	ASP	-1	-0.820	-0.886	17.687	0.482	0.482	0.000	0.000	0.000	0.000
58	C	60	ALA	0	0.044	0.022	21.045	-0.067	-0.067	0.000	0.000	0.000	0.000
59	C	61	SER	0	-0.141	-0.081	22.149	-0.062	-0.062	0.000	0.000	0.000	0.000
60	C	62	ASP	-1	-0.913	-0.960	23.978	0.107	0.107	0.000	0.000	0.000	0.000
61	C	63	SER	0	-0.039	-0.012	23.010	-0.048	-0.048	0.000	0.000	0.000	0.000
62	C	64	SER	0	-0.073	-0.060	25.221	0.021	0.021	0.000	0.000	0.000	0.000
63	C	65	SER	0	-0.088	-0.067	23.912	-0.001	-0.001	0.000	0.000	0.000	0.000
64	C	66	TYR	0	0.025	0.022	19.431	-0.024	-0.024	0.000	0.000	0.000	0.000
65	C	67	LYS	1	0.815	0.899	21.474	0.026	0.026	0.000	0.000	0.000	0.000
66	C	68	HIS	0	0.041	0.040	19.728	-0.007	-0.007	0.000	0.000	0.000	0.000
67	C	69	ASN	0	-0.008	0.003	16.322	0.008	0.008	0.000	0.000	0.000	0.000
68	C	70	GLY	0	-0.012	-0.014	17.288	-0.003	-0.003	0.000	0.000	0.000	0.000
69	C	71	THR	0	-0.056	-0.028	14.798	0.064	0.064	0.000	0.000	0.000	0.000
70	C	72	GLU	-1	-0.765	-0.885	12.409	1.339	1.339	0.000	0.000	0.000	0.000
71	C	73	LEU	0	-0.042	0.011	6.799	-0.096	-0.096	0.000	0.000	0.000	0.000
72	C	74	THR	0	-0.013	-0.028	7.780	0.031	0.031	0.000	0.000	0.000	0.000
73	C	75	LEU	0	-0.011	0.003	3.806	-0.466	-0.043	0.006	-0.067	-0.362	0.000
74	C	76	ARG	1	0.870	0.923	2.995	-2.767	-2.093	0.059	-0.197	-0.535	0.000
75	C	77	TYR	0	0.072	0.027	2.089	-11.458	-7.189	15.597	-5.480	-14.386	0.002
76	C	78	SER	0	-0.020	-0.045	2.163	-13.679	-11.874	4.860	-1.634	-5.030	0.028
77	C	79	THR	0	-0.055	-0.021	2.545	-10.301	-6.869	0.925	-1.502	-2.855	0.008
78	C	80	GLY	0	0.121	0.077	4.479	-0.124	0.197	-0.001	-0.025	-0.296	0.000
79	C	81	THR	0	-0.090	-0.051	5.420	0.026	0.026	0.000	0.000	0.000	0.000
80	C	82	VAL	0	0.035	0.028	6.848	-0.361	-0.361	0.000	0.000	0.000	0.000
81	C	83	SER	0	-0.036	-0.042	8.219	-0.043	-0.043	0.000	0.000	0.000	0.000
82	C	84	GLY	0	0.060	0.033	10.801	0.092	0.092	0.000	0.000	0.000	0.000
83	C	85	PHE	0	-0.045	-0.004	11.470	-0.116	-0.116	0.000	0.000	0.000	0.000
84	C	86	LEU	0	-0.005	0.011	10.689	-0.052	-0.052	0.000	0.000	0.000	0.000
85	C	87	SER	0	-0.045	-0.029	13.842	-0.033	-0.033	0.000	0.000	0.000	0.000
86	C	88	GLN	0	0.012	-0.030	15.571	-0.083	-0.083	0.000	0.000	0.000	0.000
87	C	89	ASP	-1	-0.688	-0.798	17.871	-0.013	-0.013	0.000	0.000	0.000	0.000
88	C	90	ILE	0	-0.030	-0.014	18.994	-0.083	-0.083	0.000	0.000	0.000	0.000
89	C	91	ILE	0	0.009	0.000	14.502	0.042	0.042	0.000	0.000	0.000	0.000
90	C	92	THR	0	-0.028	-0.006	18.543	-0.065	-0.065	0.000	0.000	0.000	0.000
91	C	93	VAL	0	0.049	-0.004	14.978	-0.024	-0.024	0.000	0.000	0.000	0.000
92	C	94	GLY	0	0.026	0.016	16.940	-0.022	-0.022	0.000	0.000	0.000	0.000
93	C	95	GLY	0	-0.027	-0.015	17.690	0.000	0.000	0.000	0.000	0.000	0.000
94	C	96	ILE	0	-0.026	-0.001	19.829	0.048	0.048	0.000	0.000	0.000	0.000
95	C	97	THR	0	0.031	0.007	21.049	-0.012	-0.012	0.000	0.000	0.000	0.000
96	C	98	VAL	0	-0.039	-0.009	17.335	0.007	0.007	0.000	0.000	0.000	0.000
97	C	99	THR	0	-0.009	0.006	19.551	0.060	0.060	0.000	0.000	0.000	0.000
98	C	100	GLN	0	-0.024	-0.024	12.148	-0.188	-0.188	0.000	0.000	0.000	0.000
99	C	101	MET	0	0.002	0.023	13.505	0.143	0.143	0.000	0.000	0.000	0.000
100	C	102	PHE	0	-0.029	-0.015	11.236	-0.201	-0.201	0.000	0.000	0.000	0.000
101	C	103	GLY	0	0.041	0.017	10.232	0.070	0.070	0.000	0.000	0.000	0.000
102	C	104	GLU	-1	-0.768	-0.873	11.207	0.589	0.589	0.000	0.000	0.000	0.000
103	C	105	VAL	0	-0.038	-0.010	8.836	0.092	0.092	0.000	0.000	0.000	0.000
104	C	106	THR	0	-0.035	-0.064	12.248	-0.159	-0.159	0.000	0.000	0.000	0.000
105	C	107	GLU	-1	-0.881	-0.933	13.328	1.488	1.488	0.000	0.000	0.000	0.000
106	C	108	MET	0	0.024	0.003	7.799	0.549	0.549	0.000	0.000	0.000	0.000
107	C	109	PRO	0	-0.021	-0.013	8.598	-0.394	-0.394	0.000	0.000	0.000	0.000
108	C	110	ALA	0	0.032	0.015	7.231	0.398	0.398	0.000	0.000	0.000	0.000
109	C	111	LEU	0	-0.029	0.013	5.958	-0.172	-0.172	0.000	0.000	0.000	0.000
110	C	112	PRO	0	0.001	-0.008	2.238	-2.589	-1.124	1.820	-0.923	-2.362	0.008
111	C	113	PHE	0	0.045	-0.006	2.782	-5.008	-2.216	0.707	-1.042	-2.457	-0.009
112	C	114	MET	0	-0.042	0.011	3.696	-0.512	-0.378	0.000	0.052	-0.185	0.000
113	C	115	LEU	0	-0.074	-0.037	2.799	-0.782	0.085	0.107	-0.163	-0.811	0.001
114	C	116	ALA	0	0.024	0.024	2.440	-5.266	-3.255	3.528	-1.877	-3.661	-0.007
115	C	117	GLU	-1	-0.825	-0.883	3.334	-0.060	0.014	0.085	0.160	-0.319	0.001
116	C	118	PHE	0	-0.088	-0.032	2.519	-6.717	-2.985	4.814	-1.827	-6.718	0.015
117	C	119	ASP	-1	-0.780	-0.885	7.270	1.142	1.142	0.000	0.000	0.000	0.000
118	C	120	GLY	0	0.027	-0.013	6.923	0.577	0.577	0.000	0.000	0.000	0.000
119	C	121	VAL	0	-0.060	-0.010	2.458	-1.256	-0.607	0.688	-0.215	-1.123	0.001
120	C	122	VAL	0	0.021	0.007	5.701	0.492	0.492	0.000	0.000	0.000	0.000
121	C	123	GLY	0	0.023	0.014	6.144	-1.054	-1.054	0.000	0.000	0.000	0.000
122	C	124	MET	0	-0.040	-0.027	6.683	1.175	1.175	0.000	0.000	0.000	0.000
123	C	125	GLY	0	0.061	0.042	7.132	0.030	0.030	0.000	0.000	0.000	0.000
124	C	126	PHE	0	-0.002	0.017	7.902	0.860	0.860	0.000	0.000	0.000	0.000
125	C	127	ILE	0	0.052	0.049	7.790	-0.305	-0.305	0.000	0.000	0.000	0.000
126	C	128	GLU	-1	-0.854	-0.917	8.985	-1.335	-1.335	0.000	0.000	0.000	0.000
127	C	129	GLN	0	-0.010	0.006	4.001	1.291	1.628	0.000	-0.024	-0.313	0.000
128	C	130	ALA	0	0.022	0.013	3.306	-1.708	-0.927	0.043	-0.371	-0.453	-0.003
129	C	131	ILE	0	-0.009	-0.007	2.379	0.018	-0.341	2.334	-0.325	-1.650	0.004
130	C	132	GLY	0	0.033	0.005	5.073	-0.104	-0.079	-0.001	-0.004	-0.021	0.000
131	C	133	ARG	1	0.737	0.861	8.217	1.043	1.043	0.000	0.000	0.000	0.000
132	C	134	VAL	0	0.011	0.011	8.702	-0.069	-0.069	0.000	0.000	0.000	0.000
133	C	135	THR	0	0.024	0.007	9.544	-0.246	-0.246	0.000	0.000	0.000	0.000
134	C	136	PRO	0	0.030	0.030	8.823	0.147	0.147	0.000	0.000	0.000	0.000
135	C	137	ILE	0	0.060	0.026	10.950	0.151	0.151	0.000	0.000	0.000	0.000
136	C	138	PHE	0	0.022	0.001	13.173	0.137	0.137	0.000	0.000	0.000	0.000
137	C	139	ASP	-1	-0.752	-0.842	12.824	-1.712	-1.712	0.000	0.000	0.000	0.000
138	C	140	ASN	0	0.014	0.007	14.796	0.203	0.203	0.000	0.000	0.000	0.000
139	C	141	ILE	0	-0.029	-0.004	16.786	0.114	0.114	0.000	0.000	0.000	0.000
140	C	142	ILE	0	-0.026	-0.005	16.874	0.066	0.066	0.000	0.000	0.000	0.000
141	C	143	SER	0	-0.065	-0.044	18.616	0.111	0.111	0.000	0.000	0.000	0.000
142	C	144	GLN	0	-0.053	-0.033	21.155	0.084	0.084	0.000	0.000	0.000	0.000
143	C	145	GLY	0	-0.013	0.002	23.382	0.040	0.040	0.000	0.000	0.000	0.000
144	C	146	VAL	0	-0.044	-0.015	22.660	0.024	0.024	0.000	0.000	0.000	0.000
145	C	147	LEU	0	-0.006	-0.016	18.834	-0.048	-0.048	0.000	0.000	0.000	0.000
146	C	148	LYS	1	0.826	0.905	23.416	1.038	1.038	0.000	0.000	0.000	0.000
147	C	149	GLU	-1	-0.815	-0.890	22.753	-0.934	-0.934	0.000	0.000	0.000	0.000
148	C	150	ASP	-1	-0.810	-0.887	18.653	-1.194	-1.194	0.000	0.000	0.000	0.000
149	C	151	VAL	0	-0.030	-0.027	17.542	-0.127	-0.127	0.000	0.000	0.000	0.000
150	C	152	PHE	0	-0.020	-0.009	10.736	0.156	0.156	0.000	0.000	0.000	0.000
151	C	153	SER	0	0.013	-0.014	13.521	-0.047	-0.047	0.000	0.000	0.000	0.000
152	C	154	PHE	0	-0.017	-0.010	6.387	-0.049	-0.049	0.000	0.000	0.000	0.000
153	C	155	TYR	0	-0.042	-0.024	10.208	0.077	0.077	0.000	0.000	0.000	0.000
154	C	156	TYR	0	-0.048	-0.061	3.136	0.164	0.693	0.024	-0.174	-0.379	-0.001
155	C	157	ASN	0	0.030	0.033	8.573	0.182	0.182	0.000	0.000	0.000	0.000
156	C	158	ARG	1	0.821	0.878	9.752	0.886	0.886	0.000	0.000	0.000	0.000
157	C	159	ASP	-1	-0.849	-0.936	11.013	-0.556	-0.556	0.000	0.000	0.000	0.000
158	C	160	SER	0	-0.061	-0.040	12.164	0.044	0.044	0.000	0.000	0.000	0.000
159	C	161	GLU	-1	-0.901	-0.958	15.509	-0.195	-0.195	0.000	0.000	0.000	0.000
160	C	162	ASN	0	-0.063	-0.026	18.327	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	163	SER	0	-0.022	-0.017	18.936	0.020	0.020	0.000	0.000	0.000	0.000
162	C	164	GLN	0	-0.061	-0.033	19.183	0.004	0.004	0.000	0.000	0.000	0.000
163	C	165	SER	0	0.018	0.026	16.249	-0.024	-0.024	0.000	0.000	0.000	0.000
164	C	166	LEU	0	0.006	0.018	13.393	0.009	0.009	0.000	0.000	0.000	0.000
165	C	167	GLY	0	0.063	0.032	10.628	-0.037	-0.037	0.000	0.000	0.000	0.000
166	C	168	GLY	0	0.054	0.007	8.767	-0.247	-0.247	0.000	0.000	0.000	0.000
167	C	169	GLN	0	-0.036	-0.037	9.829	0.178	0.178	0.000	0.000	0.000	0.000
168	C	170	ILE	0	0.005	0.024	8.378	-0.242	-0.242	0.000	0.000	0.000	0.000
169	C	171	VAL	0	-0.046	-0.017	11.772	0.286	0.286	0.000	0.000	0.000	0.000
170	C	172	LEU	0	0.021	0.010	14.155	-0.174	-0.174	0.000	0.000	0.000	0.000
171	C	173	GLY	0	0.036	0.013	17.277	0.161	0.161	0.000	0.000	0.000	0.000
172	C	174	GLY	0	-0.047	-0.045	18.842	0.124	0.124	0.000	0.000	0.000	0.000
173	C	175	SER	0	0.009	0.005	17.411	-0.121	-0.121	0.000	0.000	0.000	0.000
174	C	176	ASP	-1	-0.800	-0.875	17.277	-0.893	-0.893	0.000	0.000	0.000	0.000
175	C	177	PRO	0	0.034	0.014	18.305	-0.045	-0.045	0.000	0.000	0.000	0.000
176	C	178	GLN	0	-0.066	-0.048	19.637	0.111	0.111	0.000	0.000	0.000	0.000
177	C	179	HIS	0	-0.049	-0.021	15.459	0.037	0.037	0.000	0.000	0.000	0.000
178	C	180	TYR	0	0.002	0.005	16.800	-0.031	-0.031	0.000	0.000	0.000	0.000
179	C	181	GLU	-1	-0.877	-0.913	18.708	-0.660	-0.660	0.000	0.000	0.000	0.000
180	C	182	GLY	0	0.002	0.000	21.205	-0.060	-0.060	0.000	0.000	0.000	0.000
181	C	183	ASN	0	-0.023	-0.013	23.981	0.013	0.013	0.000	0.000	0.000	0.000
182	C	184	PHE	0	0.002	-0.001	16.863	-0.026	-0.026	0.000	0.000	0.000	0.000
183	C	185	HIS	0	-0.039	-0.002	20.690	0.185	0.185	0.000	0.000	0.000	0.000
184	C	186	TYR	0	-0.027	-0.024	19.888	-0.080	-0.080	0.000	0.000	0.000	0.000
185	C	187	ILE	0	-0.021	-0.009	15.637	0.127	0.127	0.000	0.000	0.000	0.000
186	C	188	ASN	0	-0.004	-0.001	17.258	-0.050	-0.050	0.000	0.000	0.000	0.000
187	C	189	LEU	0	-0.009	0.002	12.354	-0.049	-0.049	0.000	0.000	0.000	0.000
188	C	190	ILE	0	-0.037	-0.015	11.222	0.205	0.205	0.000	0.000	0.000	0.000
189	C	191	LYS	1	0.879	0.924	11.808	1.871	1.871	0.000	0.000	0.000	0.000
190	C	192	THR	0	0.042	0.027	13.201	-0.250	-0.250	0.000	0.000	0.000	0.000
191	C	193	GLY	0	-0.007	-0.025	11.158	0.142	0.142	0.000	0.000	0.000	0.000
192	C	194	VAL	0	0.021	-0.008	6.219	-0.351	-0.351	0.000	0.000	0.000	0.000
193	C	195	TRP	0	-0.023	0.006	7.920	0.781	0.781	0.000	0.000	0.000	0.000
194	C	196	GLN	0	-0.025	-0.002	6.539	-0.601	-0.601	0.000	0.000	0.000	0.000
195	C	197	ILE	0	0.009	0.006	9.094	0.409	0.409	0.000	0.000	0.000	0.000
196	C	198	GLN	0	-0.029	-0.022	12.275	0.045	0.045	0.000	0.000	0.000	0.000
197	C	199	MET	0	0.000	0.010	13.127	-0.078	-0.078	0.000	0.000	0.000	0.000
198	C	200	LYS	1	0.841	0.915	15.920	0.917	0.917	0.000	0.000	0.000	0.000
199	C	201	GLY	0	0.064	0.035	17.994	0.069	0.069	0.000	0.000	0.000	0.000
200	C	202	VAL	0	-0.024	-0.028	15.921	-0.112	-0.112	0.000	0.000	0.000	0.000
201	C	203	SER	0	-0.010	-0.030	19.133	0.103	0.103	0.000	0.000	0.000	0.000
202	C	204	VAL	0	0.016	0.004	21.483	-0.037	-0.037	0.000	0.000	0.000	0.000
203	C	205	GLY	0	0.011	0.017	23.956	0.038	0.038	0.000	0.000	0.000	0.000
204	C	206	SER	0	-0.078	-0.046	26.309	-0.009	-0.009	0.000	0.000	0.000	0.000
205	C	207	SER	0	-0.050	-0.031	27.201	0.006	0.006	0.000	0.000	0.000	0.000
206	C	208	THR	0	-0.015	-0.006	22.142	0.004	0.004	0.000	0.000	0.000	0.000
207	C	209	LEU	0	-0.032	0.002	22.541	0.039	0.039	0.000	0.000	0.000	0.000
208	C	210	LEU	0	0.026	0.006	16.984	0.056	0.056	0.000	0.000	0.000	0.000
209	C	215	CYS	0	-0.092	-0.034	14.138	-0.081	-0.081	0.000	0.000	0.000	0.000
210	C	212	GLU	-1	-0.800	-0.917	18.710	-0.433	-0.433	0.000	0.000	0.000	0.000
211	C	213	ASP	-1	-0.972	-0.977	21.604	-0.367	-0.367	0.000	0.000	0.000	0.000
212	C	214	GLY	0	-0.059	-0.021	18.776	-0.030	-0.030	0.000	0.000	0.000	0.000
213	C	216	LEU	0	-0.014	-0.019	10.740	-0.094	-0.094	0.000	0.000	0.000	0.000
214	C	217	ALA	0	0.039	0.018	8.637	0.142	0.142	0.000	0.000	0.000	0.000
215	C	218	LEU	0	-0.024	-0.006	2.380	-0.528	-0.395	1.671	-0.312	-1.492	0.001
216	C	219	VAL	0	0.002	-0.002	6.396	0.097	0.097	0.000	0.000	0.000	0.000
217	C	220	ASP	-1	-0.776	-0.878	1.762	-27.092	-36.016	23.326	-7.156	-7.247	-0.070
218	C	221	THR	0	0.003	-0.013	4.967	-0.331	0.005	-0.001	-0.019	-0.317	0.000
219	C	222	GLY	0	0.009	0.022	2.622	-2.805	-0.720	0.857	-1.059	-1.884	-0.003
220	C	223	ALA	0	0.024	0.022	2.280	-5.078	-2.119	9.432	-3.828	-8.563	-0.041
221	C	224	SER	0	0.008	0.010	2.181	-9.911	-6.453	3.265	-2.283	-4.439	0.011
222	C	225	TYR	0	-0.038	-0.029	3.595	-1.060	-0.620	0.059	-0.018	-0.481	0.001
223	C	226	ILE	0	-0.029	0.020	7.269	-0.745	-0.745	0.000	0.000	0.000	0.000
224	C	227	SER	0	0.036	-0.012	7.270	0.383	0.383	0.000	0.000	0.000	0.000
225	C	228	GLY	0	-0.006	0.020	8.923	-0.523	-0.523	0.000	0.000	0.000	0.000
226	C	229	SER	0	0.048	0.033	10.051	0.274	0.274	0.000	0.000	0.000	0.000
227	C	230	THR	0	-0.006	-0.025	10.960	-0.087	-0.087	0.000	0.000	0.000	0.000
228	C	231	SER	0	-0.040	-0.050	13.519	-0.085	-0.085	0.000	0.000	0.000	0.000
229	C	232	SER	0	-0.053	-0.030	13.564	-0.098	-0.098	0.000	0.000	0.000	0.000
230	C	233	ILE	0	-0.031	0.001	12.410	-0.105	-0.105	0.000	0.000	0.000	0.000
231	C	234	GLU	-1	-0.763	-0.852	15.606	0.533	0.533	0.000	0.000	0.000	0.000
232	C	235	LYS	1	0.758	0.870	18.685	0.062	0.062	0.000	0.000	0.000	0.000
233	C	236	LEU	0	0.024	0.033	16.841	-0.057	-0.057	0.000	0.000	0.000	0.000
234	C	237	MET	0	-0.001	-0.013	15.725	-0.025	-0.025	0.000	0.000	0.000	0.000
235	C	238	GLU	-1	-0.851	-0.914	20.705	-0.021	-0.021	0.000	0.000	0.000	0.000
236	C	239	ALA	0	-0.015	-0.006	23.282	0.008	0.008	0.000	0.000	0.000	0.000
237	C	240	LEU	0	-0.025	-0.021	19.181	-0.014	-0.014	0.000	0.000	0.000	0.000
238	C	241	GLY	0	0.006	0.021	23.242	0.024	0.024	0.000	0.000	0.000	0.000
239	C	242	ALA	0	-0.019	0.007	19.400	0.041	0.041	0.000	0.000	0.000	0.000
240	C	243	LYS	1	0.787	0.868	19.995	-0.231	-0.231	0.000	0.000	0.000	0.000
241	C	244	LYS	1	0.923	0.968	13.260	-1.631	-1.631	0.000	0.000	0.000	0.000
242	C	245	ARG	1	0.821	0.892	12.612	-1.242	-1.242	0.000	0.000	0.000	0.000
243	C	246	LEU	0	-0.013	0.018	16.087	0.106	0.106	0.000	0.000	0.000	0.000
244	C	247	PHE	0	-0.007	-0.014	11.576	0.052	0.052	0.000	0.000	0.000	0.000
245	C	248	ASP	-1	-0.757	-0.867	10.618	1.554	1.554	0.000	0.000	0.000	0.000
246	C	249	TYR	0	0.008	-0.053	12.060	-0.112	-0.112	0.000	0.000	0.000	0.000
247	C	250	VAL	0	-0.065	-0.013	14.458	-0.055	-0.055	0.000	0.000	0.000	0.000
248	C	251	VAL	0	0.051	0.031	17.135	-0.023	-0.023	0.000	0.000	0.000	0.000
249	C	252	LYS	1	0.856	0.926	20.273	-0.145	-0.145	0.000	0.000	0.000	0.000
250	C	290	CYS	0	0.025	0.029	17.621	-0.033	-0.033	0.000	0.000	0.000	0.000
251	C	254	ASN	0	0.041	0.020	23.014	-0.008	-0.008	0.000	0.000	0.000	0.000
252	C	255	GLU	-1	-0.858	-0.925	23.978	0.171	0.171	0.000	0.000	0.000	0.000
253	C	256	GLY	0	0.087	0.042	21.065	-0.025	-0.025	0.000	0.000	0.000	0.000
254	C	257	PRO	0	0.003	0.002	21.808	-0.045	-0.045	0.000	0.000	0.000	0.000
255	C	258	THR	0	-0.096	-0.048	24.039	-0.010	-0.010	0.000	0.000	0.000	0.000
256	C	259	LEU	0	-0.018	0.015	19.919	0.021	0.021	0.000	0.000	0.000	0.000
257	C	260	PRO	0	-0.014	0.006	22.875	-0.038	-0.038	0.000	0.000	0.000	0.000
258	C	261	ASP	-1	-0.806	-0.900	20.746	-0.396	-0.396	0.000	0.000	0.000	0.000
259	C	262	ILE	0	-0.012	-0.004	17.045	0.031	0.031	0.000	0.000	0.000	0.000
260	C	263	SER	0	-0.050	-0.005	19.278	-0.076	-0.076	0.000	0.000	0.000	0.000
261	C	264	PHE	0	0.070	0.038	14.995	0.022	0.022	0.000	0.000	0.000	0.000
262	C	265	HIS	0	0.058	0.023	17.827	-0.049	-0.049	0.000	0.000	0.000	0.000
263	C	266	LEU	0	0.023	0.024	13.234	0.016	0.016	0.000	0.000	0.000	0.000
264	C	267	GLY	0	0.019	0.009	17.811	0.121	0.121	0.000	0.000	0.000	0.000
265	C	268	GLY	0	-0.014	-0.012	20.061	-0.043	-0.043	0.000	0.000	0.000	0.000
266	C	269	LYS	1	0.828	0.913	21.251	0.871	0.871	0.000	0.000	0.000	0.000
267	C	270	GLU	-1	-0.771	-0.860	21.406	-0.710	-0.710	0.000	0.000	0.000	0.000
268	C	271	TYR	0	-0.063	-0.043	16.974	-0.012	-0.012	0.000	0.000	0.000	0.000
269	C	272	THR	0	-0.008	-0.020	17.973	-0.028	-0.028	0.000	0.000	0.000	0.000
270	C	273	LEU	0	-0.038	-0.007	12.687	-0.040	-0.040	0.000	0.000	0.000	0.000
271	C	274	THR	0	-0.007	-0.044	16.891	0.095	0.095	0.000	0.000	0.000	0.000
272	C	275	SER	0	0.013	-0.005	17.080	-0.037	-0.037	0.000	0.000	0.000	0.000
273	C	276	ALA	0	-0.018	-0.021	17.022	0.018	0.018	0.000	0.000	0.000	0.000
274	C	277	ASP	-1	-0.780	-0.841	14.102	-0.814	-0.814	0.000	0.000	0.000	0.000
275	C	278	TYR	0	-0.038	-0.033	12.532	-0.077	-0.077	0.000	0.000	0.000	0.000
276	C	279	VAL	0	-0.020	-0.001	13.431	0.141	0.141	0.000	0.000	0.000	0.000
277	C	280	PHE	0	0.004	0.008	8.470	-0.048	-0.048	0.000	0.000	0.000	0.000
278	C	281	GLN	0	-0.069	-0.046	14.576	0.074	0.074	0.000	0.000	0.000	0.000
279	C	282	GLU	-1	-0.749	-0.869	16.904	0.100	0.100	0.000	0.000	0.000	0.000
280	C	283	SER	0	-0.053	-0.027	19.100	0.008	0.008	0.000	0.000	0.000	0.000
281	C	284	TYR	0	0.085	0.026	21.102	-0.007	-0.007	0.000	0.000	0.000	0.000
282	C	285	SER	0	0.002	0.009	24.931	-0.005	-0.005	0.000	0.000	0.000	0.000
283	C	286	SER	0	0.022	0.012	25.952	0.021	0.021	0.000	0.000	0.000	0.000
284	C	287	LYS	1	0.882	0.927	26.876	-0.234	-0.234	0.000	0.000	0.000	0.000
285	C	288	LYS	1	0.819	0.885	19.012	-0.181	-0.181	0.000	0.000	0.000	0.000
286	C	289	LEU	0	-0.007	0.008	19.130	-0.021	-0.021	0.000	0.000	0.000	0.000
287	C	291	THR	0	0.053	0.021	12.380	-0.041	-0.041	0.000	0.000	0.000	0.000
288	C	292	LEU	0	0.004	0.006	14.012	-0.135	-0.135	0.000	0.000	0.000	0.000
289	C	293	ALA	0	-0.003	0.013	9.028	0.201	0.201	0.000	0.000	0.000	0.000
290	C	294	ILE	0	-0.001	-0.006	10.084	-0.296	-0.296	0.000	0.000	0.000	0.000
291	C	295	HIS	0	-0.042	-0.025	8.237	-0.001	-0.001	0.000	0.000	0.000	0.000
292	C	296	ALA	0	0.012	0.006	11.151	-0.184	-0.184	0.000	0.000	0.000	0.000
293	C	297	MET	0	0.003	-0.008	7.062	0.528	0.528	0.000	0.000	0.000	0.000
294	C	298	ASP	-1	-0.849	-0.903	8.286	0.535	0.535	0.000	0.000	0.000	0.000
295	C	299	ILE	0	-0.002	0.018	2.323	0.105	0.459	0.976	-0.173	-1.157	-0.001
296	C	300	PRO	0	0.026	0.011	3.402	-1.223	-0.713	0.009	-0.078	-0.441	0.000
297	C	301	PRO	0	0.062	0.009	5.547	-0.691	-0.691	0.000	0.000	0.000	0.000
298	C	302	PRO	0	-0.067	-0.026	2.726	-2.123	-0.682	0.702	-0.445	-1.699	0.001
299	C	303	THR	0	-0.009	-0.007	2.471	-3.581	-1.777	1.046	-0.900	-1.950	-0.009
300	C	304	GLY	0	-0.002	0.018	4.805	-0.067	0.005	-0.001	-0.003	-0.068	0.000
301	C	305	PRO	0	-0.022	-0.024	6.794	0.240	0.240	0.000	0.000	0.000	0.000
302	C	306	THR	0	-0.048	-0.026	5.191	-0.039	-0.039	0.000	0.000	0.000	0.000
303	C	307	TRP	0	0.046	0.009	8.069	0.386	0.386	0.000	0.000	0.000	0.000
304	C	308	ALA	0	0.010	0.003	4.576	-0.766	-0.698	-0.001	-0.006	-0.061	0.000
305	C	309	LEU	0	-0.029	-0.016	6.603	0.781	0.781	0.000	0.000	0.000	0.000
306	C	310	GLY	0	0.060	0.031	5.751	-0.623	-0.623	0.000	0.000	0.000	0.000
307	C	311	ALA	0	-0.020	-0.031	3.306	0.510	0.789	0.018	-0.063	-0.233	0.000
308	C	312	THR	0	-0.032	-0.041	5.422	0.246	0.246	0.000	0.000	0.000	0.000
309	C	313	PHE	0	-0.044	-0.030	8.641	0.249	0.249	0.000	0.000	0.000	0.000
310	C	314	ILE	0	0.025	0.032	6.757	0.110	0.110	0.000	0.000	0.000	0.000
311	C	315	ARG	1	0.809	0.879	6.165	1.833	1.833	0.000	0.000	0.000	0.000
312	C	316	LYS	1	0.841	0.937	10.186	1.028	1.028	0.000	0.000	0.000	0.000
313	C	317	PHE	0	-0.039	-0.017	12.534	0.206	0.206	0.000	0.000	0.000	0.000
314	C	318	TYR	0	0.111	0.072	12.483	-0.309	-0.309	0.000	0.000	0.000	0.000
315	C	319	THR	0	-0.029	-0.023	11.255	0.018	0.018	0.000	0.000	0.000	0.000
316	C	320	GLU	-1	-0.783	-0.849	13.209	-1.428	-1.428	0.000	0.000	0.000	0.000
317	C	321	PHE	0	0.019	0.000	10.064	-0.073	-0.073	0.000	0.000	0.000	0.000
318	C	322	ASP	-1	-0.735	-0.857	15.228	-1.164	-1.164	0.000	0.000	0.000	0.000
319	C	323	ARG	1	0.784	0.835	11.492	2.243	2.243	0.000	0.000	0.000	0.000
320	C	324	ARG	1	0.791	0.894	17.550	1.088	1.088	0.000	0.000	0.000	0.000
321	C	325	ASN	0	-0.083	-0.071	21.186	0.113	0.113	0.000	0.000	0.000	0.000
322	C	326	ASN	0	-0.062	-0.013	16.763	-0.114	-0.114	0.000	0.000	0.000	0.000
323	C	327	ARG	1	0.795	0.892	17.266	1.380	1.380	0.000	0.000	0.000	0.000
324	C	328	ILE	0	0.056	0.019	11.587	-0.162	-0.162	0.000	0.000	0.000	0.000
325	C	329	GLY	0	-0.030	-0.021	16.020	0.244	0.244	0.000	0.000	0.000	0.000
326	C	330	PHE	0	0.014	0.008	12.501	-0.164	-0.164	0.000	0.000	0.000	0.000
327	C	331	ALA	0	0.010	0.010	16.577	0.168	0.168	0.000	0.000	0.000	0.000
328	C	332	LEU	0	-0.026	-0.011	16.560	-0.108	-0.108	0.000	0.000	0.000	0.000
329	C	333	ALA	0	0.007	-0.011	14.032	0.037	0.037	0.000	0.000	0.000	0.000
330	C	334	ARG	0	0.000	0.032	15.410	-0.131	-0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(C:1327:C47 )