FMO DATABASE

FMODB ID: 9YZ62

Calculation Name: 2V16-O-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: O

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5236531.757074
FMO2-HF: Nuclear repulsion	5105660.895914
FMO2-HF: Total energy	-130870.86116
FMO2-MP2: Total energy	-131250.446122

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.
-164.219	-128.436	107.642	-45.919	-97.502	0.153

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

Summations of interaction energy for fragment #331(O: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.
-164.219	-128.436	107.642	-45.919	-97.502	-0.153

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.154 / q_NPA : -0.116

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	O	2	SER	1	0.862	0.907	18.174	1.597	1.597	0.000	0.000	0.000	0.000
2	O	3	SER	0	-0.020	0.019	15.912	-0.178	-0.178	0.000	0.000	0.000	0.000
3	O	4	VAL	0	0.001	-0.003	12.177	0.228	0.228	0.000	0.000	0.000	0.000
4	O	5	ILE	0	-0.026	-0.024	12.626	-0.277	-0.277	0.000	0.000	0.000	0.000
5	O	6	LEU	0	-0.004	0.011	6.757	-0.016	-0.016	0.000	0.000	0.000	0.000
6	O	7	THR	0	-0.021	0.003	9.089	0.394	0.394	0.000	0.000	0.000	0.000
7	O	8	ASN	0	0.045	0.028	7.414	-0.375	-0.375	0.000	0.000	0.000	0.000
8	O	9	TYR	0	-0.087	-0.063	5.836	0.387	0.387	0.000	0.000	0.000	0.000
9	O	10	MET	0	0.048	0.018	6.791	0.157	0.157	0.000	0.000	0.000	0.000
10	O	11	ASP	-1	-0.815	-0.897	6.896	-1.261	-1.261	0.000	0.000	0.000	0.000
11	O	12	THR	0	-0.007	-0.001	4.307	-1.393	-0.903	0.000	-0.039	-0.450	0.000
12	O	13	GLN	0	-0.027	-0.002	2.052	-2.412	2.735	6.550	-3.902	-7.796	0.001
13	O	14	TYR	0	0.019	-0.004	3.182	-1.206	-0.051	0.117	0.015	-1.287	0.002
14	O	15	TYR	0	-0.021	0.008	4.537	-1.454	-1.301	-0.001	-0.016	-0.136	0.000
15	O	16	GLY	0	0.000	-0.035	7.094	0.236	0.236	0.000	0.000	0.000	0.000
16	O	17	GLU	-1	-0.898	-0.940	10.282	-0.823	-0.823	0.000	0.000	0.000	0.000
17	O	18	ILE	0	-0.047	-0.035	12.260	-0.154	-0.154	0.000	0.000	0.000	0.000
18	O	19	GLY	0	-0.036	-0.008	15.138	0.205	0.205	0.000	0.000	0.000	0.000
19	O	20	ILE	0	0.023	0.035	13.609	-0.133	-0.133	0.000	0.000	0.000	0.000
20	O	21	GLY	0	0.072	0.032	17.877	0.079	0.079	0.000	0.000	0.000	0.000
21	O	22	THR	0	-0.134	-0.034	21.501	-0.072	-0.072	0.000	0.000	0.000	0.000
22	O	23	PRO	0	0.043	-0.007	25.178	0.026	0.026	0.000	0.000	0.000	0.000
23	O	24	PRO	0	-0.045	-0.021	21.196	0.038	0.038	0.000	0.000	0.000	0.000
24	O	25	GLN	0	-0.012	-0.015	18.660	0.058	0.058	0.000	0.000	0.000	0.000
25	O	26	THR	0	-0.069	-0.039	16.953	0.005	0.005	0.000	0.000	0.000	0.000
26	O	27	PHE	0	0.063	0.024	12.487	0.160	0.160	0.000	0.000	0.000	0.000
27	O	28	LYS	1	0.935	1.017	8.929	0.136	0.136	0.000	0.000	0.000	0.000
28	O	29	VAL	0	0.011	-0.008	7.986	0.410	0.410	0.000	0.000	0.000	0.000
29	O	30	VAL	0	0.123	0.088	2.892	-1.711	0.051	0.212	-0.415	-1.558	0.000
30	O	31	PHE	0	-0.060	-0.034	5.829	0.246	0.246	0.000	0.000	0.000	0.000
31	O	32	ASP	-1	-0.732	-0.834	1.720	-46.593	-51.363	19.254	-7.012	-7.471	-0.081
32	O	33	THR	0	0.030	0.005	5.143	1.437	1.675	-0.001	-0.013	-0.224	0.000
33	O	34	GLY	0	-0.007	-0.011	2.576	0.249	1.840	1.554	-1.390	-1.755	0.013
34	O	35	SER	0	0.042	0.000	2.061	-7.610	-4.599	6.128	-2.866	-6.272	-0.030
35	O	36	SER	0	-0.045	-0.019	3.993	-1.074	-0.717	0.003	-0.054	-0.307	0.000
36	O	37	ASN	0	-0.009	-0.020	4.884	0.543	0.726	-0.001	-0.003	-0.180	0.000
37	O	38	VAL	0	-0.051	0.003	6.511	-0.615	-0.615	0.000	0.000	0.000	0.000
38	O	39	TRP	0	0.045	0.005	4.394	-0.013	0.302	-0.001	-0.016	-0.298	0.000
39	O	40	VAL	0	0.102	0.070	8.193	-0.275	-0.275	0.000	0.000	0.000	0.000
40	O	41	PRO	0	0.017	0.006	9.854	0.199	0.199	0.000	0.000	0.000	0.000
41	O	42	SER	0	-0.030	-0.003	12.402	-0.305	-0.305	0.000	0.000	0.000	0.000
42	O	43	SER	0	0.122	0.019	16.165	0.105	0.105	0.000	0.000	0.000	0.000
43	O	44	LYS	1	0.691	0.874	19.105	-0.478	-0.478	0.000	0.000	0.000	0.000
44	O	52	CYS	0	-0.008	-0.007	9.726	0.062	0.062	0.000	0.000	0.000	0.000
45	O	46	SER	0	-0.046	0.009	16.760	-0.161	-0.161	0.000	0.000	0.000	0.000
46	O	47	ARG	1	1.090	1.021	15.998	-0.662	-0.662	0.000	0.000	0.000	0.000
47	O	48	LEU	0	-0.116	-0.088	17.428	-0.039	-0.039	0.000	0.000	0.000	0.000
48	O	49	TYR	0	-0.038	-0.001	12.442	0.077	0.077	0.000	0.000	0.000	0.000
49	O	50	THR	0	0.016	-0.011	11.530	-0.001	-0.001	0.000	0.000	0.000	0.000
50	O	51	ALA	0	0.084	0.039	7.937	-0.174	-0.174	0.000	0.000	0.000	0.000
51	O	53	VAL	0	-0.062	-0.020	12.584	-0.210	-0.210	0.000	0.000	0.000	0.000
52	O	54	TYR	0	-0.052	-0.030	10.183	-0.206	-0.206	0.000	0.000	0.000	0.000
53	O	55	HIS	0	-0.018	0.008	5.658	0.225	0.225	0.000	0.000	0.000	0.000
54	O	56	LYS	1	0.835	0.917	10.745	-0.008	-0.008	0.000	0.000	0.000	0.000
55	O	57	LEU	0	-0.043	-0.027	13.551	0.057	0.057	0.000	0.000	0.000	0.000
56	O	58	PHE	0	0.000	0.009	15.963	-0.171	-0.171	0.000	0.000	0.000	0.000
57	O	59	ASP	-1	-0.808	-0.882	17.782	0.595	0.595	0.000	0.000	0.000	0.000
58	O	60	ALA	0	0.038	0.023	20.749	-0.070	-0.070	0.000	0.000	0.000	0.000
59	O	61	SER	0	-0.029	-0.057	22.784	-0.048	-0.048	0.000	0.000	0.000	0.000
60	O	62	ASP	-1	-0.828	-0.870	24.519	0.018	0.018	0.000	0.000	0.000	0.000
61	O	63	SER	0	-0.091	-0.037	22.443	-0.054	-0.054	0.000	0.000	0.000	0.000
62	O	64	SER	0	-0.031	-0.051	24.975	0.032	0.032	0.000	0.000	0.000	0.000
63	O	65	SER	0	-0.085	-0.052	24.928	-0.032	-0.032	0.000	0.000	0.000	0.000
64	O	66	TYR	0	0.006	0.029	19.801	-0.006	-0.006	0.000	0.000	0.000	0.000
65	O	67	LYS	1	0.847	0.908	21.391	0.092	0.092	0.000	0.000	0.000	0.000
66	O	68	HIS	0	0.030	0.015	20.509	-0.004	-0.004	0.000	0.000	0.000	0.000
67	O	69	ASN	0	-0.042	-0.039	16.448	0.021	0.021	0.000	0.000	0.000	0.000
68	O	70	GLY	0	0.003	-0.008	17.624	0.004	0.004	0.000	0.000	0.000	0.000
69	O	71	THR	0	-0.037	0.006	12.926	0.043	0.043	0.000	0.000	0.000	0.000
70	O	72	GLU	-1	-0.918	-0.954	12.884	1.240	1.240	0.000	0.000	0.000	0.000
71	O	73	LEU	0	0.000	0.010	7.515	-0.073	-0.073	0.000	0.000	0.000	0.000
72	O	74	THR	0	-0.001	-0.033	7.569	-0.039	-0.039	0.000	0.000	0.000	0.000
73	O	75	LEU	0	-0.011	0.011	3.869	-0.209	0.231	0.007	-0.070	-0.377	0.000
74	O	76	ARG	1	0.888	0.935	2.914	-4.212	-3.521	0.078	-0.210	-0.558	0.000
75	O	77	TYR	0	0.062	0.035	2.176	-9.853	-4.137	9.152	-3.980	-10.889	-0.002
76	O	78	SER	0	-0.012	-0.010	2.199	-15.242	-11.005	2.899	-2.435	-4.701	0.019
77	O	79	THR	0	-0.007	-0.037	2.420	-8.108	-5.237	2.057	-1.877	-3.050	0.004
78	O	80	GLY	0	0.049	0.081	3.154	3.787	4.975	0.139	-0.405	-0.922	-0.002
79	O	81	THR	0	-0.083	-0.066	5.356	-0.315	-0.207	-0.001	-0.002	-0.106	0.000
80	O	82	VAL	0	0.012	0.022	6.763	-0.218	-0.218	0.000	0.000	0.000	0.000
81	O	83	SER	0	-0.068	-0.072	8.006	0.104	0.104	0.000	0.000	0.000	0.000
82	O	84	GLY	0	0.067	0.041	10.636	-0.013	-0.013	0.000	0.000	0.000	0.000
83	O	85	PHE	0	-0.053	0.000	12.763	0.023	0.023	0.000	0.000	0.000	0.000
84	O	86	LEU	0	-0.026	-0.003	11.608	-0.042	-0.042	0.000	0.000	0.000	0.000
85	O	87	SER	0	-0.041	-0.040	14.166	-0.054	-0.054	0.000	0.000	0.000	0.000
86	O	88	GLN	0	0.009	-0.018	15.789	-0.031	-0.031	0.000	0.000	0.000	0.000
87	O	89	ASP	-1	-0.712	-0.823	18.333	-0.091	-0.091	0.000	0.000	0.000	0.000
88	O	90	ILE	0	-0.039	-0.013	19.686	-0.100	-0.100	0.000	0.000	0.000	0.000
89	O	91	ILE	0	-0.001	-0.004	14.466	0.011	0.011	0.000	0.000	0.000	0.000
90	O	92	THR	0	-0.058	-0.025	18.229	-0.112	-0.112	0.000	0.000	0.000	0.000
91	O	93	VAL	0	0.051	0.009	15.232	-0.079	-0.079	0.000	0.000	0.000	0.000
92	O	94	GLY	0	0.047	0.020	17.557	-0.081	-0.081	0.000	0.000	0.000	0.000
93	O	95	GLY	0	-0.037	-0.025	18.987	0.088	0.088	0.000	0.000	0.000	0.000
94	O	96	ILE	0	-0.032	-0.015	20.185	0.047	0.047	0.000	0.000	0.000	0.000
95	O	97	THR	0	-0.017	-0.008	20.999	-0.044	-0.044	0.000	0.000	0.000	0.000
96	O	98	VAL	0	0.023	0.016	17.920	0.036	0.036	0.000	0.000	0.000	0.000
97	O	99	THR	0	0.015	0.006	20.250	0.075	0.075	0.000	0.000	0.000	0.000
98	O	100	GLN	0	-0.048	-0.029	13.388	-0.126	-0.126	0.000	0.000	0.000	0.000
99	O	101	MET	0	-0.034	-0.021	13.664	0.169	0.169	0.000	0.000	0.000	0.000
100	O	102	PHE	0	-0.030	-0.004	11.476	-0.218	-0.218	0.000	0.000	0.000	0.000
101	O	103	GLY	0	0.033	0.012	10.556	0.152	0.152	0.000	0.000	0.000	0.000
102	O	104	GLU	-1	-0.764	-0.878	11.514	0.389	0.389	0.000	0.000	0.000	0.000
103	O	105	VAL	0	-0.045	-0.025	9.091	0.097	0.097	0.000	0.000	0.000	0.000
104	O	106	THR	0	-0.021	-0.057	12.521	-0.136	-0.136	0.000	0.000	0.000	0.000
105	O	107	GLU	-1	-0.814	-0.858	13.364	1.802	1.802	0.000	0.000	0.000	0.000
106	O	108	MET	0	0.009	0.005	7.542	0.485	0.485	0.000	0.000	0.000	0.000
107	O	109	PRO	0	-0.035	0.000	7.694	-0.526	-0.526	0.000	0.000	0.000	0.000
108	O	110	ALA	0	0.027	-0.007	7.189	0.382	0.382	0.000	0.000	0.000	0.000
109	O	111	LEU	0	-0.021	0.014	6.017	-0.063	-0.063	0.000	0.000	0.000	0.000
110	O	112	PRO	0	0.031	-0.014	2.434	-4.745	-1.917	1.776	-1.469	-3.134	0.017
111	O	113	PHE	0	0.039	0.008	2.180	-6.298	-2.513	2.522	-2.225	-4.082	0.002
112	O	114	MET	0	-0.020	-0.004	3.043	-0.353	-1.068	-0.011	1.039	-0.313	0.000
113	O	115	LEU	0	-0.050	-0.018	2.567	-1.158	-0.081	0.345	-0.226	-1.195	0.002
114	O	116	ALA	0	-0.013	0.007	2.514	-4.441	-2.549	2.830	-1.402	-3.320	-0.002
115	O	117	GLU	-1	-0.873	-0.925	3.210	0.348	0.271	0.114	0.277	-0.315	0.001
116	O	118	PHE	0	-0.083	-0.059	2.859	-6.023	-1.920	2.021	-1.445	-4.679	0.009
117	O	119	ASP	-1	-0.807	-0.907	7.171	0.901	0.901	0.000	0.000	0.000	0.000
118	O	120	GLY	0	0.039	0.006	7.218	0.814	0.814	0.000	0.000	0.000	0.000
119	O	121	VAL	0	-0.101	-0.052	3.074	-1.609	-0.743	0.094	-0.182	-0.778	0.001
120	O	122	VAL	0	0.056	0.024	5.562	0.806	0.806	0.000	0.000	0.000	0.000
121	O	123	GLY	0	-0.009	0.005	6.592	-1.351	-1.351	0.000	0.000	0.000	0.000
122	O	124	MET	0	-0.038	-0.025	7.179	1.340	1.340	0.000	0.000	0.000	0.000
123	O	125	GLY	0	0.039	0.031	7.282	0.231	0.231	0.000	0.000	0.000	0.000
124	O	126	PHE	0	-0.002	-0.005	8.351	0.762	0.762	0.000	0.000	0.000	0.000
125	O	127	ILE	0	0.055	0.027	7.995	0.055	0.055	0.000	0.000	0.000	0.000
126	O	128	GLU	-1	-0.831	-0.907	9.194	-1.134	-1.134	0.000	0.000	0.000	0.000
127	O	129	GLN	0	-0.086	-0.044	2.048	-0.055	0.675	2.922	-1.196	-2.455	-0.004
128	O	130	ALA	0	0.039	0.034	4.084	0.338	0.500	0.001	-0.034	-0.128	0.000
129	O	131	ILE	0	-0.022	-0.003	2.400	-0.372	-0.380	1.988	-0.287	-1.693	0.003
130	O	132	GLY	0	0.023	0.002	5.090	-0.257	-0.221	-0.001	-0.003	-0.032	0.000
131	O	133	ARG	1	0.769	0.875	8.270	-0.120	-0.120	0.000	0.000	0.000	0.000
132	O	134	VAL	0	0.029	0.020	8.950	-0.139	-0.139	0.000	0.000	0.000	0.000
133	O	135	THR	0	0.001	-0.006	10.051	-0.147	-0.147	0.000	0.000	0.000	0.000
134	O	136	PRO	0	0.033	0.033	8.957	0.008	0.008	0.000	0.000	0.000	0.000
135	O	137	ILE	0	0.045	0.021	10.977	0.186	0.186	0.000	0.000	0.000	0.000
136	O	138	PHE	0	0.006	-0.001	13.132	0.196	0.196	0.000	0.000	0.000	0.000
137	O	139	ASP	-1	-0.768	-0.870	12.820	-1.479	-1.479	0.000	0.000	0.000	0.000
138	O	140	ASN	0	0.023	0.002	15.398	0.244	0.244	0.000	0.000	0.000	0.000
139	O	141	ILE	0	-0.030	0.009	16.108	0.162	0.162	0.000	0.000	0.000	0.000
140	O	142	ILE	0	-0.027	-0.012	18.728	0.114	0.114	0.000	0.000	0.000	0.000
141	O	143	SER	0	-0.066	-0.034	19.242	0.144	0.144	0.000	0.000	0.000	0.000
142	O	144	GLN	0	-0.015	-0.006	21.123	0.115	0.115	0.000	0.000	0.000	0.000
143	O	145	GLY	0	0.024	0.013	23.512	0.037	0.037	0.000	0.000	0.000	0.000
144	O	146	VAL	0	-0.019	0.001	23.496	0.022	0.022	0.000	0.000	0.000	0.000
145	O	147	LEU	0	0.014	0.018	19.359	0.037	0.037	0.000	0.000	0.000	0.000
146	O	148	LYS	1	0.805	0.881	23.771	0.943	0.943	0.000	0.000	0.000	0.000
147	O	149	GLU	-1	-0.849	-0.910	21.349	-1.435	-1.435	0.000	0.000	0.000	0.000
148	O	150	ASP	-1	-0.806	-0.916	18.441	-1.587	-1.587	0.000	0.000	0.000	0.000
149	O	151	VAL	0	0.000	-0.005	17.989	-0.118	-0.118	0.000	0.000	0.000	0.000
150	O	152	PHE	0	0.002	-0.002	11.304	0.125	0.125	0.000	0.000	0.000	0.000
151	O	153	SER	0	0.008	-0.001	13.703	-0.124	-0.124	0.000	0.000	0.000	0.000
152	O	154	PHE	0	-0.017	-0.020	6.063	-0.084	-0.084	0.000	0.000	0.000	0.000
153	O	155	TYR	0	-0.010	-0.006	10.165	0.148	0.148	0.000	0.000	0.000	0.000
154	O	156	TYR	0	-0.061	-0.051	2.966	0.056	0.616	0.024	-0.189	-0.395	-0.001
155	O	157	ASN	0	0.011	0.006	8.809	0.128	0.128	0.000	0.000	0.000	0.000
156	O	158	ARG	1	0.807	0.895	9.673	1.432	1.432	0.000	0.000	0.000	0.000
157	O	159	ASP	-1	-0.927	-0.965	11.224	-0.555	-0.555	0.000	0.000	0.000	0.000
158	O	160	SER	0	-0.061	-0.038	12.756	0.118	0.118	0.000	0.000	0.000	0.000
159	O	161	GLU	-1	-0.813	-0.874	14.603	-1.295	-1.295	0.000	0.000	0.000	0.000
160	O	162	ASN	0	-0.007	-0.009	16.911	0.058	0.058	0.000	0.000	0.000	0.000
161	O	163	SER	0	0.044	0.009	17.174	-0.061	-0.061	0.000	0.000	0.000	0.000
162	O	164	GLN	0	-0.033	0.006	17.949	0.067	0.067	0.000	0.000	0.000	0.000
163	O	165	SER	0	-0.052	-0.052	15.878	-0.023	-0.023	0.000	0.000	0.000	0.000
164	O	166	LEU	0	-0.026	-0.016	14.286	-0.022	-0.022	0.000	0.000	0.000	0.000
165	O	167	GLY	0	0.064	0.055	11.246	-0.064	-0.064	0.000	0.000	0.000	0.000
166	O	168	GLY	0	-0.043	-0.039	9.299	-0.407	-0.407	0.000	0.000	0.000	0.000
167	O	169	GLN	0	0.011	-0.024	10.386	0.183	0.183	0.000	0.000	0.000	0.000
168	O	170	ILE	0	0.024	0.024	7.670	-0.345	-0.345	0.000	0.000	0.000	0.000
169	O	171	VAL	0	-0.067	-0.030	11.649	0.414	0.414	0.000	0.000	0.000	0.000
170	O	172	LEU	0	0.030	0.018	13.414	-0.090	-0.090	0.000	0.000	0.000	0.000
171	O	173	GLY	0	0.011	0.006	16.538	0.241	0.241	0.000	0.000	0.000	0.000
172	O	174	GLY	0	0.006	-0.006	19.712	0.066	0.066	0.000	0.000	0.000	0.000
173	O	175	SER	0	-0.028	-0.028	17.611	-0.172	-0.172	0.000	0.000	0.000	0.000
174	O	176	ASP	-1	-0.775	-0.871	17.463	-1.287	-1.287	0.000	0.000	0.000	0.000
175	O	177	PRO	0	0.015	0.011	18.759	-0.051	-0.051	0.000	0.000	0.000	0.000
176	O	178	GLN	0	-0.071	-0.033	20.180	0.138	0.138	0.000	0.000	0.000	0.000
177	O	179	HIS	0	-0.050	-0.035	15.645	0.077	0.077	0.000	0.000	0.000	0.000
178	O	180	TYR	0	0.033	0.021	16.848	-0.078	-0.078	0.000	0.000	0.000	0.000
179	O	181	GLU	-1	-0.827	-0.893	19.225	-1.128	-1.128	0.000	0.000	0.000	0.000
180	O	182	GLY	0	-0.028	-0.015	21.872	-0.064	-0.064	0.000	0.000	0.000	0.000
181	O	183	ASN	0	-0.086	-0.070	23.748	-0.060	-0.060	0.000	0.000	0.000	0.000
182	O	184	PHE	0	0.073	0.069	16.738	0.000	0.000	0.000	0.000	0.000	0.000
183	O	185	HIS	0	-0.031	-0.013	21.018	0.142	0.142	0.000	0.000	0.000	0.000
184	O	186	TYR	0	-0.055	-0.054	19.889	-0.078	-0.078	0.000	0.000	0.000	0.000
185	O	187	ILE	0	-0.044	-0.013	16.154	0.190	0.190	0.000	0.000	0.000	0.000
186	O	188	ASN	0	-0.010	-0.013	17.256	-0.119	-0.119	0.000	0.000	0.000	0.000
187	O	189	LEU	0	0.019	0.008	11.556	-0.134	-0.134	0.000	0.000	0.000	0.000
188	O	190	ILE	0	-0.055	-0.016	12.003	0.267	0.267	0.000	0.000	0.000	0.000
189	O	191	LYS	1	0.824	0.907	7.269	1.897	1.897	0.000	0.000	0.000	0.000
190	O	192	THR	0	0.048	0.006	11.268	-0.361	-0.361	0.000	0.000	0.000	0.000
191	O	193	GLY	0	-0.064	-0.027	8.292	0.135	0.135	0.000	0.000	0.000	0.000
192	O	194	VAL	0	0.021	0.019	3.664	-0.635	-0.309	0.003	-0.061	-0.267	0.000
193	O	195	TRP	0	0.005	-0.009	6.405	1.210	1.210	0.000	0.000	0.000	0.000
194	O	196	GLN	0	-0.051	-0.029	7.424	-0.274	-0.274	0.000	0.000	0.000	0.000
195	O	197	ILE	0	0.027	0.013	9.232	0.509	0.509	0.000	0.000	0.000	0.000
196	O	198	GLN	0	-0.038	-0.022	12.350	0.098	0.098	0.000	0.000	0.000	0.000
197	O	199	MET	0	0.001	0.008	12.682	-0.053	-0.053	0.000	0.000	0.000	0.000
198	O	200	LYS	1	0.845	0.919	15.221	1.058	1.058	0.000	0.000	0.000	0.000
199	O	201	GLY	0	0.055	0.032	17.772	0.111	0.111	0.000	0.000	0.000	0.000
200	O	202	VAL	0	-0.011	0.001	16.608	-0.165	-0.165	0.000	0.000	0.000	0.000
201	O	203	SER	0	-0.017	-0.039	19.336	0.151	0.151	0.000	0.000	0.000	0.000
202	O	204	VAL	0	0.011	0.018	21.867	-0.050	-0.050	0.000	0.000	0.000	0.000
203	O	205	GLY	0	0.014	0.010	23.922	0.066	0.066	0.000	0.000	0.000	0.000
204	O	206	SER	0	-0.060	-0.041	25.989	-0.024	-0.024	0.000	0.000	0.000	0.000
205	O	207	SER	0	-0.055	-0.036	26.682	0.043	0.043	0.000	0.000	0.000	0.000
206	O	208	THR	0	-0.042	-0.020	22.033	-0.047	-0.047	0.000	0.000	0.000	0.000
207	O	209	LEU	0	-0.013	-0.004	22.283	0.078	0.078	0.000	0.000	0.000	0.000
208	O	210	LEU	0	-0.019	-0.017	17.118	0.088	0.088	0.000	0.000	0.000	0.000
209	O	215	CYS	0	-0.134	-0.045	14.318	-0.045	-0.045	0.000	0.000	0.000	0.000
210	O	212	GLU	-1	-0.792	-0.885	17.775	-0.576	-0.576	0.000	0.000	0.000	0.000
211	O	213	ASP	-1	-0.932	-0.943	21.027	-0.483	-0.483	0.000	0.000	0.000	0.000
212	O	214	GLY	0	0.003	-0.024	18.244	-0.080	-0.080	0.000	0.000	0.000	0.000
213	O	216	LEU	0	-0.001	0.000	9.979	-0.158	-0.158	0.000	0.000	0.000	0.000
214	O	217	ALA	0	0.049	0.019	8.952	0.087	0.087	0.000	0.000	0.000	0.000
215	O	218	LEU	0	-0.034	-0.022	2.558	-0.378	0.266	0.632	-0.194	-1.081	0.000
216	O	219	VAL	0	0.022	0.022	6.529	-0.325	-0.325	0.000	0.000	0.000	0.000
217	O	220	ASP	-1	-0.811	-0.900	1.728	-34.206	-43.853	22.800	-6.705	-6.448	-0.072
218	O	221	THR	0	-0.012	-0.021	4.748	-0.902	-0.481	-0.001	-0.037	-0.384	0.000
219	O	222	GLY	0	0.020	0.027	2.280	-4.672	-3.547	4.265	-2.119	-3.272	-0.010
220	O	223	ALA	0	0.046	0.014	2.375	-3.213	-3.738	12.419	-2.626	-9.268	-0.044
221	O	224	SER	0	-0.006	-0.027	2.303	-4.575	-2.855	3.107	-1.639	-3.188	0.018
222	O	225	TYR	0	-0.048	0.004	3.852	-0.379	-0.027	0.015	-0.077	-0.290	0.001
223	O	226	ILE	0	-0.016	0.006	7.441	-1.075	-1.075	0.000	0.000	0.000	0.000
224	O	227	SER	0	0.014	0.038	7.164	0.800	0.800	0.000	0.000	0.000	0.000
225	O	228	GLY	0	0.006	-0.046	9.071	-0.305	-0.305	0.000	0.000	0.000	0.000
226	O	229	SER	0	0.028	0.023	10.766	0.253	0.253	0.000	0.000	0.000	0.000
227	O	230	THR	0	0.005	-0.015	11.687	-0.095	-0.095	0.000	0.000	0.000	0.000
228	O	231	SER	0	-0.027	-0.016	13.850	-0.101	-0.101	0.000	0.000	0.000	0.000
229	O	232	SER	0	-0.032	-0.036	14.389	-0.113	-0.113	0.000	0.000	0.000	0.000
230	O	233	ILE	0	0.026	0.034	12.881	-0.098	-0.098	0.000	0.000	0.000	0.000
231	O	234	GLU	-1	-0.789	-0.882	16.033	0.366	0.366	0.000	0.000	0.000	0.000
232	O	235	LYS	1	0.817	0.901	19.388	0.199	0.199	0.000	0.000	0.000	0.000
233	O	236	LEU	0	-0.005	0.004	16.958	-0.049	-0.049	0.000	0.000	0.000	0.000
234	O	237	MET	0	0.003	0.000	15.696	-0.029	-0.029	0.000	0.000	0.000	0.000
235	O	238	GLU	-1	-0.837	-0.897	20.997	0.119	0.119	0.000	0.000	0.000	0.000
236	O	239	ALA	0	-0.048	-0.020	23.953	0.003	0.003	0.000	0.000	0.000	0.000
237	O	240	LEU	0	-0.036	-0.017	19.844	-0.038	-0.038	0.000	0.000	0.000	0.000
238	O	241	GLY	0	-0.001	0.007	23.234	0.005	0.005	0.000	0.000	0.000	0.000
239	O	242	ALA	0	-0.017	0.005	19.000	0.048	0.048	0.000	0.000	0.000	0.000
240	O	243	LYS	1	0.774	0.852	19.960	-0.116	-0.116	0.000	0.000	0.000	0.000
241	O	244	LYS	1	0.923	0.968	15.669	-0.827	-0.827	0.000	0.000	0.000	0.000
242	O	245	ARG	1	0.781	0.879	13.963	-0.826	-0.826	0.000	0.000	0.000	0.000
243	O	246	LEU	0	-0.007	-0.006	17.317	-0.017	-0.017	0.000	0.000	0.000	0.000
244	O	247	PHE	0	-0.003	0.014	12.587	0.052	0.052	0.000	0.000	0.000	0.000
245	O	248	ASP	-1	-0.782	-0.875	11.798	1.162	1.162	0.000	0.000	0.000	0.000
246	O	249	TYR	0	-0.014	-0.058	12.861	-0.129	-0.129	0.000	0.000	0.000	0.000
247	O	250	VAL	0	-0.054	-0.014	14.551	-0.024	-0.024	0.000	0.000	0.000	0.000
248	O	251	VAL	0	0.070	0.042	17.379	-0.019	-0.019	0.000	0.000	0.000	0.000
249	O	252	LYS	1	0.745	0.864	20.485	0.072	0.072	0.000	0.000	0.000	0.000
250	O	290	CYS	0	-0.022	0.018	18.271	-0.037	-0.037	0.000	0.000	0.000	0.000
251	O	254	ASN	0	0.012	0.024	22.883	-0.020	-0.020	0.000	0.000	0.000	0.000
252	O	255	GLU	-1	-0.766	-0.890	25.015	-0.093	-0.093	0.000	0.000	0.000	0.000
253	O	256	GLY	0	0.029	0.035	21.333	-0.028	-0.028	0.000	0.000	0.000	0.000
254	O	257	PRO	0	0.015	-0.009	21.540	-0.053	-0.053	0.000	0.000	0.000	0.000
255	O	258	THR	0	-0.094	-0.048	22.672	-0.002	-0.002	0.000	0.000	0.000	0.000
256	O	259	LEU	0	-0.004	0.024	20.444	0.044	0.044	0.000	0.000	0.000	0.000
257	O	260	PRO	0	-0.010	-0.009	23.633	-0.045	-0.045	0.000	0.000	0.000	0.000
258	O	261	ASP	-1	-0.760	-0.856	20.863	-0.759	-0.759	0.000	0.000	0.000	0.000
259	O	262	ILE	0	-0.034	-0.022	18.027	0.063	0.063	0.000	0.000	0.000	0.000
260	O	263	SER	0	-0.017	0.016	18.826	-0.159	-0.159	0.000	0.000	0.000	0.000
261	O	264	PHE	0	0.014	-0.007	15.100	0.046	0.046	0.000	0.000	0.000	0.000
262	O	265	HIS	0	0.028	0.016	18.109	-0.066	-0.066	0.000	0.000	0.000	0.000
263	O	266	LEU	0	0.007	-0.006	14.757	-0.059	-0.059	0.000	0.000	0.000	0.000
264	O	267	GLY	0	0.024	0.022	17.998	0.037	0.037	0.000	0.000	0.000	0.000
265	O	268	GLY	0	-0.018	-0.007	19.978	0.132	0.132	0.000	0.000	0.000	0.000
266	O	269	LYS	1	0.845	0.914	21.321	1.186	1.186	0.000	0.000	0.000	0.000
267	O	270	GLU	-1	-0.758	-0.846	21.274	-0.985	-0.985	0.000	0.000	0.000	0.000
268	O	271	TYR	0	-0.042	-0.035	17.176	0.011	0.011	0.000	0.000	0.000	0.000
269	O	272	THR	0	-0.022	-0.023	18.165	-0.051	-0.051	0.000	0.000	0.000	0.000
270	O	273	LEU	0	-0.011	0.003	12.532	-0.102	-0.102	0.000	0.000	0.000	0.000
271	O	274	THR	0	-0.015	-0.043	16.712	0.165	0.165	0.000	0.000	0.000	0.000
272	O	275	SER	0	0.003	-0.019	17.273	-0.068	-0.068	0.000	0.000	0.000	0.000
273	O	276	ALA	0	-0.045	-0.031	17.714	0.030	0.030	0.000	0.000	0.000	0.000
274	O	277	ASP	-1	-0.787	-0.838	13.888	-1.390	-1.390	0.000	0.000	0.000	0.000
275	O	278	TYR	0	-0.054	-0.041	12.787	-0.117	-0.117	0.000	0.000	0.000	0.000
276	O	279	VAL	0	-0.036	-0.011	14.105	0.150	0.150	0.000	0.000	0.000	0.000
277	O	280	PHE	0	0.032	0.027	8.436	-0.068	-0.068	0.000	0.000	0.000	0.000
278	O	281	GLN	0	-0.007	-0.029	14.676	0.119	0.119	0.000	0.000	0.000	0.000
279	O	282	GLU	-1	-0.758	-0.845	15.931	0.197	0.197	0.000	0.000	0.000	0.000
280	O	283	SER	0	-0.022	-0.027	18.490	0.073	0.073	0.000	0.000	0.000	0.000
281	O	284	TYR	0	0.065	0.022	21.500	-0.017	-0.017	0.000	0.000	0.000	0.000
282	O	285	SER	0	0.007	0.001	24.311	0.013	0.013	0.000	0.000	0.000	0.000
283	O	286	SER	0	0.008	-0.017	25.840	0.030	0.030	0.000	0.000	0.000	0.000
284	O	287	LYS	1	0.877	0.935	27.696	0.026	0.026	0.000	0.000	0.000	0.000
285	O	288	LYS	1	0.794	0.889	18.884	-0.072	-0.072	0.000	0.000	0.000	0.000
286	O	289	LEU	0	0.039	0.011	19.917	-0.042	-0.042	0.000	0.000	0.000	0.000
287	O	291	THR	0	0.029	-0.005	12.916	-0.016	-0.016	0.000	0.000	0.000	0.000
288	O	292	LEU	0	-0.032	-0.011	13.920	-0.133	-0.133	0.000	0.000	0.000	0.000
289	O	293	ALA	0	0.004	0.022	9.573	0.200	0.200	0.000	0.000	0.000	0.000
290	O	294	ILE	0	0.028	0.004	9.881	-0.506	-0.506	0.000	0.000	0.000	0.000
291	O	295	HIS	0	-0.031	-0.024	9.908	0.757	0.757	0.000	0.000	0.000	0.000
292	O	296	ALA	0	0.007	0.009	11.755	-0.320	-0.320	0.000	0.000	0.000	0.000
293	O	297	MET	0	-0.013	-0.018	5.483	0.152	0.349	-0.001	-0.010	-0.187	0.000
294	O	298	ASP	-1	-0.820	-0.874	8.272	0.349	0.349	0.000	0.000	0.000	0.000
295	O	299	ILE	0	0.016	0.004	2.345	0.053	0.324	1.568	-0.285	-1.553	0.002
296	O	300	PRO	0	0.046	0.011	4.600	-1.155	-0.927	-0.001	-0.011	-0.216	0.000
297	O	301	PRO	0	0.069	0.030	6.876	-0.370	-0.370	0.000	0.000	0.000	0.000
298	O	302	PRO	0	-0.029	-0.006	6.004	-0.338	-0.338	0.000	0.000	0.000	0.000
299	O	303	THR	0	-0.041	-0.039	3.746	-1.263	-1.057	0.003	-0.028	-0.180	0.000
300	O	304	GLY	0	0.006	0.035	6.478	-0.612	-0.612	0.000	0.000	0.000	0.000
301	O	305	PRO	0	-0.003	-0.013	7.719	0.252	0.252	0.000	0.000	0.000	0.000
302	O	306	THR	0	-0.033	-0.018	5.815	-0.137	-0.137	0.000	0.000	0.000	0.000
303	O	307	TRP	0	0.019	0.021	7.934	0.121	0.121	0.000	0.000	0.000	0.000
304	O	308	ALA	0	-0.005	0.006	4.994	-0.276	-0.276	0.000	0.000	0.000	0.000
305	O	309	LEU	0	-0.004	-0.005	7.028	0.713	0.713	0.000	0.000	0.000	0.000
306	O	310	GLY	0	0.054	0.031	5.937	-0.737	-0.737	0.000	0.000	0.000	0.000
307	O	311	ALA	0	0.018	-0.008	3.147	0.998	1.306	0.064	-0.093	-0.279	0.000
308	O	312	THR	0	-0.025	-0.043	5.270	0.927	0.962	-0.001	-0.002	-0.033	0.000
309	O	313	PHE	0	-0.068	-0.046	8.175	0.518	0.518	0.000	0.000	0.000	0.000
310	O	314	ILE	0	0.022	0.026	6.603	0.096	0.096	0.000	0.000	0.000	0.000
311	O	315	ARG	1	0.810	0.902	5.771	2.811	2.811	0.000	0.000	0.000	0.000
312	O	316	LYS	1	0.865	0.934	10.155	1.773	1.773	0.000	0.000	0.000	0.000
313	O	317	PHE	0	-0.042	-0.025	12.451	0.339	0.339	0.000	0.000	0.000	0.000
314	O	318	TYR	0	0.064	0.046	12.366	-0.473	-0.473	0.000	0.000	0.000	0.000
315	O	319	THR	0	-0.016	-0.019	11.131	0.052	0.052	0.000	0.000	0.000	0.000
316	O	320	GLU	-1	-0.821	-0.876	13.188	-1.891	-1.891	0.000	0.000	0.000	0.000
317	O	321	PHE	0	0.019	0.003	9.662	0.053	0.053	0.000	0.000	0.000	0.000
318	O	322	ASP	-1	-0.744	-0.849	15.233	-1.388	-1.388	0.000	0.000	0.000	0.000
319	O	323	ARG	1	0.832	0.895	13.031	2.026	2.026	0.000	0.000	0.000	0.000
320	O	324	ARG	1	0.844	0.917	16.794	1.332	1.332	0.000	0.000	0.000	0.000
321	O	325	ASN	0	-0.115	-0.080	20.255	0.211	0.211	0.000	0.000	0.000	0.000
322	O	326	ASN	0	-0.067	-0.029	15.025	-0.001	-0.001	0.000	0.000	0.000	0.000
323	O	327	ARG	1	0.838	0.918	17.133	1.577	1.577	0.000	0.000	0.000	0.000
324	O	328	ILE	0	0.020	0.010	11.680	-0.158	-0.158	0.000	0.000	0.000	0.000
325	O	329	GLY	0	-0.004	-0.004	16.185	0.222	0.222	0.000	0.000	0.000	0.000
326	O	330	PHE	0	0.025	0.000	12.163	-0.245	-0.245	0.000	0.000	0.000	0.000
327	O	331	ALA	0	0.022	0.020	16.801	0.254	0.254	0.000	0.000	0.000	0.000
328	O	332	LEU	0	0.005	-0.005	16.630	-0.156	-0.156	0.000	0.000	0.000	0.000
329	O	333	ALA	0	-0.023	-0.008	13.111	-0.041	-0.041	0.000	0.000	0.000	0.000
330	O	334	ARG	0	-0.075	-0.028	15.091	-0.366	-0.366	0.000	0.000	0.000	0.000

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