FMO DATABASE

FMODB ID: P9M32

Calculation Name: 3VSX-A-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (2s,4s,5s)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide

ligand 3-letter code: R32

PDB ID: 3VSX

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	334
LigandCharge	R32=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5245421.091043
FMO2-HF: Nuclear repulsion	5114088.910377
FMO2-HF: Total energy	-131332.180666
FMO2-MP2: Total energy	-131711.694961

3D Structure

Snapshot

Ligand structure

R32

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.
-432.313	-423.737	152.729	-64.785	-96.527	0.347

Interactive mode: IFIE and PIEDA for fragment #334(A:402:R32)

Summations of interaction energy for fragment #334(A:402:R32)

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.
-432.313	-423.737	152.729	-64.785	-96.527	-0.347

Interaction energy analysis for fragmet #334(A:402:R32)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.653 / q_NPA : 0.802

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	0.830	0.907	19.506	15.831	15.831	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.037	0.028	18.088	-0.409	-0.409	0.000	0.000	0.000	0.000
3	A	10	VAL	0	-0.027	-0.005	12.721	0.790	0.790	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.024	0.010	15.112	-0.689	-0.689	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.039	-0.018	10.438	-0.940	-0.940	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.008	0.001	12.042	1.909	1.909	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.047	-0.026	10.068	-3.564	-3.564	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.078	0.031	5.589	1.830	1.830	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.013	-0.013	7.025	-1.652	-1.652	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.795	-0.877	8.316	-21.734	-21.734	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.129	-0.059	3.821	-2.792	-2.581	0.001	-0.030	-0.182	0.000
12	A	19	GLN	0	0.004	0.005	2.681	-8.471	-6.345	0.852	-0.766	-2.212	-0.001
13	A	20	TYR	0	0.041	0.038	5.198	3.565	3.672	-0.001	-0.004	-0.102	0.000
14	A	21	TYR	0	-0.016	-0.018	7.226	-3.353	-3.353	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.066	0.043	8.773	2.373	2.373	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.961	-0.980	10.719	-19.957	-19.957	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.054	-0.021	10.901	0.158	0.158	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.020	-0.009	14.114	0.355	0.355	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.002	0.001	13.187	-0.301	-0.301	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.043	0.005	17.715	0.385	0.385	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.086	-0.032	21.149	0.059	0.059	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.051	-0.010	24.548	0.365	0.365	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.003	0.007	20.493	-0.250	-0.250	0.000	0.000	0.000	0.000
24	A	31	GLN	0	-0.004	0.007	17.987	-0.196	-0.196	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.022	-0.026	16.252	-0.516	-0.516	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.019	0.004	11.140	0.307	0.307	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.886	0.961	10.281	20.595	20.595	0.000	0.000	0.000	0.000
28	A	35	VAL	0	0.001	-0.003	6.741	-0.971	-0.971	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.042	0.029	2.032	1.085	-0.612	4.541	-0.626	-2.218	-0.005
30	A	37	PHE	0	0.003	-0.018	4.800	-1.232	-1.057	-0.001	-0.008	-0.166	0.000
31	A	38	ASP	-1	-0.684	-0.796	1.421	-159.936	-182.424	56.343	-23.273	-10.583	-0.164
32	A	39	THR	0	-0.034	0.003	4.639	1.707	2.006	0.000	-0.024	-0.275	0.000
33	A	40	GLY	0	0.045	0.027	2.500	6.609	7.754	2.069	-1.426	-1.789	0.008
34	A	41	SER	0	-0.061	-0.011	2.546	4.901	11.785	3.280	-3.160	-7.005	-0.008
35	A	42	SER	0	0.022	-0.020	2.688	1.077	1.369	0.079	0.557	-0.929	0.001
36	A	43	ASN	0	-0.024	-0.009	4.447	1.595	1.785	-0.001	-0.012	-0.177	0.000
37	A	44	VAL	0	0.044	0.025	6.220	-2.532	-2.532	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.031	-0.014	3.434	3.581	4.247	0.016	-0.090	-0.591	0.001
39	A	46	VAL	0	0.027	0.024	8.190	-1.915	-1.915	0.000	0.000	0.000	0.000
40	A	47	PRO	0	-0.010	0.009	8.739	0.842	0.842	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.050	0.020	11.122	0.949	0.949	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.032	0.017	14.735	0.121	0.121	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.867	0.932	17.911	13.621	13.621	0.000	0.000	0.000	0.000
44	A	51	CYS	0	0.047	0.063	13.087	0.200	0.200	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.017	0.020	16.764	0.520	0.520	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.911	0.938	16.455	12.763	12.763	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.004	-0.010	17.573	0.157	0.157	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.010	0.020	12.220	-0.168	-0.168	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.006	-0.029	12.213	-0.097	-0.097	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.050	0.019	8.095	0.083	0.083	0.000	0.000	0.000	0.000
51	A	58	CYS	0	-0.068	-0.047	9.848	-0.704	-0.704	0.000	0.000	0.000	0.000
52	A	59	VAL	0	-0.067	-0.024	12.626	0.335	0.335	0.000	0.000	0.000	0.000
53	A	60	TYR	0	-0.040	-0.033	10.709	0.723	0.723	0.000	0.000	0.000	0.000
54	A	61	HIS	0	0.001	0.028	6.665	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.847	0.931	11.837	16.877	16.877	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.039	-0.034	12.940	-0.751	-0.751	0.000	0.000	0.000	0.000
57	A	64	PHE	0	-0.037	-0.001	14.580	0.676	0.676	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.836	-0.937	16.361	-12.277	-12.277	0.000	0.000	0.000	0.000
59	A	66	ALA	0	-0.006	-0.012	19.905	0.373	0.373	0.000	0.000	0.000	0.000
60	A	67	SER	0	-0.082	-0.041	21.422	0.340	0.340	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.917	-0.954	22.818	-10.954	-10.954	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.128	-0.040	22.092	0.153	0.153	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.042	-0.030	24.232	0.181	0.181	0.000	0.000	0.000	0.000
64	A	71	SER	0	-0.047	-0.042	23.257	0.367	0.367	0.000	0.000	0.000	0.000
65	A	72	TYR	0	0.011	0.019	20.443	0.006	0.006	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.871	0.940	21.748	11.767	11.767	0.000	0.000	0.000	0.000
67	A	74	HIS	0	0.037	0.019	20.855	-0.549	-0.549	0.000	0.000	0.000	0.000
68	A	75	ASN	0	0.813	0.881	17.315	14.033	14.033	0.000	0.000	0.000	0.000
69	A	76	GLY	0	0.022	-0.008	18.206	0.517	0.517	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.009	0.033	14.218	0.189	0.189	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.877	-0.944	13.734	-14.927	-14.927	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.040	-0.018	7.294	-0.367	-0.367	0.000	0.000	0.000	0.000
73	A	80	THR	0	-0.028	-0.030	6.779	0.613	0.613	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.027	-0.017	3.911	-1.138	-0.681	0.002	-0.051	-0.408	0.000
75	A	82	ARG	1	0.944	0.966	2.983	21.074	22.142	0.066	-0.277	-0.857	0.000
76	A	83	TYR	0	0.055	0.025	1.949	-15.057	-10.270	19.298	-7.820	-16.266	-0.027
77	A	84	SER	0	-0.024	-0.018	1.952	-3.947	-7.496	6.779	1.490	-4.721	0.023
78	A	85	THR	0	0.017	-0.015	1.799	-15.774	-17.430	11.871	-5.059	-5.155	0.036
79	A	86	GLY	0	0.015	0.013	4.727	2.539	2.826	-0.001	-0.018	-0.269	0.000
80	A	87	THR	0	-0.090	-0.052	5.533	-2.183	-2.183	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.039	0.035	5.932	1.288	1.288	0.000	0.000	0.000	0.000
82	A	89	SER	0	0.020	0.008	8.335	-1.129	-1.129	0.000	0.000	0.000	0.000
83	A	90	GLY	0	0.078	0.045	10.892	0.272	0.272	0.000	0.000	0.000	0.000
84	A	91	PHE	0	-0.028	0.018	13.363	0.272	0.272	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.067	-0.029	11.021	-0.564	-0.564	0.000	0.000	0.000	0.000
86	A	93	SER	0	-0.040	-0.057	14.457	1.345	1.345	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.004	0.002	16.024	-0.384	-0.384	0.000	0.000	0.000	0.000
88	A	95	ASP	-1	-0.682	-0.792	18.363	-12.879	-12.879	0.000	0.000	0.000	0.000
89	A	96	ILE	0	-0.028	-0.014	19.256	-0.576	-0.576	0.000	0.000	0.000	0.000
90	A	97	ILE	0	0.032	0.007	13.804	-0.267	-0.267	0.000	0.000	0.000	0.000
91	A	98	THR	0	-0.058	-0.029	17.572	0.426	0.426	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.048	0.011	13.746	-0.738	-0.738	0.000	0.000	0.000	0.000
93	A	100	GLY	0	0.070	0.035	16.328	0.501	0.501	0.000	0.000	0.000	0.000
94	A	101	GLY	0	-0.049	-0.027	18.203	0.554	0.554	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.016	-0.001	19.278	0.672	0.672	0.000	0.000	0.000	0.000
96	A	103	THR	0	0.007	0.003	19.722	-0.512	-0.512	0.000	0.000	0.000	0.000
97	A	104	VAL	0	0.013	0.013	17.573	0.494	0.494	0.000	0.000	0.000	0.000
98	A	105	THR	0	-0.016	0.005	19.477	-0.263	-0.263	0.000	0.000	0.000	0.000
99	A	106	GLN	0	0.022	0.005	11.888	0.187	0.187	0.000	0.000	0.000	0.000
100	A	107	MET	0	-0.029	0.000	13.463	0.912	0.912	0.000	0.000	0.000	0.000
101	A	108	PHE	0	-0.005	-0.016	11.649	-1.279	-1.279	0.000	0.000	0.000	0.000
102	A	109	GLY	0	0.014	-0.004	11.080	1.353	1.353	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.754	-0.869	11.788	-16.267	-16.267	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.031	-0.021	8.454	0.653	0.653	0.000	0.000	0.000	0.000
105	A	112	THR	0	0.027	-0.009	11.866	0.460	0.460	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.928	-0.975	12.564	-15.212	-15.212	0.000	0.000	0.000	0.000
107	A	114	MET	0	0.030	0.010	6.932	-1.066	-1.066	0.000	0.000	0.000	0.000
108	A	115	PRO	0	-0.021	0.002	7.246	0.946	0.946	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.047	0.010	7.357	-0.744	-0.744	0.000	0.000	0.000	0.000
110	A	117	LEU	0	-0.030	0.017	6.377	-0.890	-0.890	0.000	0.000	0.000	0.000
111	A	118	PRO	0	0.040	-0.011	2.799	-1.056	-0.434	2.765	-0.744	-2.643	0.006
112	A	119	PHE	0	0.059	-0.009	2.838	-7.230	-4.255	3.386	-1.575	-4.786	-0.013
113	A	120	MET	0	-0.007	0.036	4.162	-0.350	-0.253	0.004	0.006	-0.107	0.000
114	A	121	LEU	0	-0.079	-0.051	3.385	0.658	1.197	0.014	-0.082	-0.471	0.000
115	A	122	ALA	0	-0.041	-0.002	2.508	-6.547	-3.883	0.886	-1.219	-2.330	-0.006
116	A	123	GLU	-1	-0.828	-0.906	3.637	-19.051	-18.850	0.044	0.058	-0.303	0.000
117	A	124	PHE	0	-0.031	-0.018	2.339	-4.630	-0.875	2.294	-1.249	-4.799	-0.007
118	A	125	ASP	-1	-0.789	-0.903	7.292	-20.190	-20.190	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.008	-0.018	5.758	0.563	0.563	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.067	-0.006	2.481	-4.492	-3.704	2.070	-0.370	-2.488	-0.002
121	A	128	VAL	0	0.006	-0.003	4.874	4.868	5.002	-0.001	-0.011	-0.123	0.000
122	A	129	GLY	0	-0.015	-0.009	5.825	-2.894	-2.894	0.000	0.000	0.000	0.000
123	A	130	MET	0	-0.062	-0.044	6.502	6.140	6.140	0.000	0.000	0.000	0.000
124	A	131	GLY	0	0.037	0.036	6.073	2.261	2.261	0.000	0.000	0.000	0.000
125	A	132	PHE	0	-0.041	0.002	7.102	2.142	2.142	0.000	0.000	0.000	0.000
126	A	133	ILE	0	0.063	0.030	6.712	-1.146	-1.146	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.940	-0.976	7.851	-18.657	-18.657	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.039	-0.007	3.026	-1.797	0.029	0.180	-0.694	-1.312	0.007
129	A	136	ALA	0	-0.003	0.011	3.159	-5.716	-4.761	0.040	-0.473	-0.522	-0.004
130	A	137	ILE	0	-0.041	-0.015	2.511	2.029	2.879	0.448	-0.238	-1.060	0.002
131	A	138	GLY	0	0.034	0.011	6.020	0.258	0.258	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.873	0.929	8.795	17.662	17.662	0.000	0.000	0.000	0.000
133	A	140	VAL	0	0.003	0.011	8.987	1.004	1.004	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.008	-0.005	9.176	-1.116	-1.116	0.000	0.000	0.000	0.000
135	A	142	PRO	0	0.048	0.045	8.388	-0.315	-0.315	0.000	0.000	0.000	0.000
136	A	143	ILE	0	0.063	0.017	10.145	1.442	1.442	0.000	0.000	0.000	0.000
137	A	144	PHE	0	0.011	-0.003	12.380	1.280	1.280	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.823	-0.919	12.210	-18.972	-18.972	0.000	0.000	0.000	0.000
139	A	146	ASN	0	-0.006	-0.002	14.402	2.039	2.039	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.010	-0.002	16.384	0.939	0.939	0.000	0.000	0.000	0.000
141	A	148	ILE	0	-0.011	0.000	17.610	0.960	0.960	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.071	-0.052	18.258	0.899	0.899	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.120	-0.070	20.843	0.731	0.731	0.000	0.000	0.000	0.000
144	A	151	GLY	0	-0.030	0.000	23.085	0.511	0.511	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.019	-0.016	23.843	0.392	0.392	0.000	0.000	0.000	0.000
146	A	153	LEU	0	-0.058	-0.020	19.369	0.078	0.078	0.000	0.000	0.000	0.000
147	A	154	LYS	1	0.899	0.966	23.803	12.652	12.652	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.882	-0.955	22.513	-13.370	-13.370	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.849	-0.925	17.763	-17.322	-17.322	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.002	0.004	17.458	-0.524	-0.524	0.000	0.000	0.000	0.000
151	A	158	PHE	0	0.000	-0.009	11.087	0.555	0.555	0.000	0.000	0.000	0.000
152	A	159	SER	0	0.005	-0.001	14.937	-0.750	-0.750	0.000	0.000	0.000	0.000
153	A	160	PHE	0	-0.031	-0.024	8.313	-0.261	-0.261	0.000	0.000	0.000	0.000
154	A	161	TYR	0	0.010	0.014	13.628	0.466	0.466	0.000	0.000	0.000	0.000
155	A	162	TYR	0	-0.026	-0.051	7.098	0.192	0.192	0.000	0.000	0.000	0.000
156	A	163	ASN	0	0.029	0.019	13.943	0.937	0.937	0.000	0.000	0.000	0.000
157	A	164	ARG	1	0.952	0.958	13.837	16.458	16.458	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.824	-0.923	14.147	-15.733	-15.733	0.000	0.000	0.000	0.000
159	A	166	SER	0	-0.072	-0.036	11.591	-0.770	-0.770	0.000	0.000	0.000	0.000
160	A	167	GLU	-1	-1.036	-1.011	13.659	-14.127	-14.127	0.000	0.000	0.000	0.000
161	A	168	ASN	0	0.089	0.026	16.444	0.743	0.743	0.000	0.000	0.000	0.000
162	A	169	SER	0	-0.021	0.013	17.938	0.489	0.489	0.000	0.000	0.000	0.000
163	A	170	GLN	0	-0.040	-0.020	19.128	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	171	SER	0	-0.083	-0.025	18.983	0.013	0.013	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.007	0.009	18.390	-0.310	-0.310	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.066	0.016	14.080	-0.143	-0.143	0.000	0.000	0.000	0.000
167	A	174	GLY	0	0.055	0.002	13.952	-1.274	-1.274	0.000	0.000	0.000	0.000
168	A	175	GLN	0	-0.025	-0.016	14.895	0.812	0.812	0.000	0.000	0.000	0.000
169	A	176	ILE	0	0.013	0.028	10.108	-0.630	-0.630	0.000	0.000	0.000	0.000
170	A	177	VAL	0	-0.050	-0.010	14.663	1.146	1.146	0.000	0.000	0.000	0.000
171	A	178	LEU	0	-0.010	-0.015	14.203	-0.469	-0.469	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.016	-0.008	17.925	0.991	0.991	0.000	0.000	0.000	0.000
173	A	180	GLY	0	0.032	0.014	19.669	0.951	0.951	0.000	0.000	0.000	0.000
174	A	181	SER	0	0.007	-0.002	19.162	-0.941	-0.941	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.858	-0.942	20.642	-13.649	-13.649	0.000	0.000	0.000	0.000
176	A	183	PRO	0	-0.026	-0.024	22.366	-0.266	-0.266	0.000	0.000	0.000	0.000
177	A	184	GLN	0	-0.048	-0.030	24.471	0.751	0.751	0.000	0.000	0.000	0.000
178	A	185	HIS	0	-0.020	-0.007	20.007	0.179	0.179	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.028	0.016	20.946	-0.587	-0.587	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.953	-0.959	22.846	-11.705	-11.705	0.000	0.000	0.000	0.000
181	A	188	GLY	0	-0.033	-0.015	25.213	-0.285	-0.285	0.000	0.000	0.000	0.000
182	A	189	ASN	0	-0.032	-0.030	25.866	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	190	PHE	0	0.048	0.032	19.023	-0.269	-0.269	0.000	0.000	0.000	0.000
184	A	191	HIS	0	-0.104	-0.052	20.698	1.067	1.067	0.000	0.000	0.000	0.000
185	A	192	TYR	0	-0.005	-0.007	18.286	-0.361	-0.361	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.000	0.012	15.265	0.744	0.744	0.000	0.000	0.000	0.000
187	A	194	ASN	0	-0.053	-0.036	15.463	-0.630	-0.630	0.000	0.000	0.000	0.000
188	A	195	LEU	0	-0.011	0.009	11.361	-0.353	-0.353	0.000	0.000	0.000	0.000
189	A	196	ILE	0	-0.058	-0.013	11.402	1.069	1.069	0.000	0.000	0.000	0.000
190	A	197	LYS	1	0.894	0.955	8.053	20.485	20.485	0.000	0.000	0.000	0.000
191	A	198	THR	0	0.016	0.004	11.567	-0.951	-0.951	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.039	-0.006	9.065	0.053	0.053	0.000	0.000	0.000	0.000
193	A	200	VAL	0	0.015	-0.019	5.349	-1.162	-1.162	0.000	0.000	0.000	0.000
194	A	201	TRP	0	-0.020	0.002	6.927	3.073	3.073	0.000	0.000	0.000	0.000
195	A	202	GLN	0	-0.018	-0.028	5.946	-1.310	-1.310	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.009	0.001	8.499	1.834	1.834	0.000	0.000	0.000	0.000
197	A	204	GLN	0	-0.005	-0.014	11.183	-0.372	-0.372	0.000	0.000	0.000	0.000
198	A	205	MET	0	0.012	0.013	11.311	-0.098	-0.098	0.000	0.000	0.000	0.000
199	A	206	LYS	1	0.877	0.943	14.187	12.999	12.999	0.000	0.000	0.000	0.000
200	A	207	GLY	0	0.054	-0.018	16.399	0.607	0.607	0.000	0.000	0.000	0.000
201	A	208	VAL	0	0.018	-0.008	14.031	-0.490	-0.490	0.000	0.000	0.000	0.000
202	A	209	SER	0	0.008	0.001	17.326	0.423	0.423	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.003	-0.002	19.682	-0.526	-0.526	0.000	0.000	0.000	0.000
204	A	211	GLY	0	0.019	0.017	21.855	0.507	0.507	0.000	0.000	0.000	0.000
205	A	212	SER	0	-0.049	-0.028	25.083	0.086	0.086	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.013	0.002	25.844	0.130	0.130	0.000	0.000	0.000	0.000
207	A	214	THR	0	0.027	-0.014	22.124	-0.457	-0.457	0.000	0.000	0.000	0.000
208	A	215	LEU	0	0.007	0.015	22.042	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.025	-0.018	16.957	-0.288	-0.288	0.000	0.000	0.000	0.000
210	A	217	CYS	0	-0.089	0.035	15.645	-0.468	-0.468	0.000	0.000	0.000	0.000
211	A	218	GLU	-1	-0.829	-0.919	17.715	-11.900	-11.900	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.962	-0.970	19.402	-11.218	-11.218	0.000	0.000	0.000	0.000
213	A	220	GLY	0	-0.040	-0.002	16.881	0.011	0.011	0.000	0.000	0.000	0.000
214	A	221	CYS	0	-0.074	-0.043	11.797	-0.390	-0.390	0.000	0.000	0.000	0.000
215	A	222	LEU	0	0.000	0.004	8.611	0.267	0.267	0.000	0.000	0.000	0.000
216	A	223	ALA	0	0.039	0.025	7.992	-0.607	-0.607	0.000	0.000	0.000	0.000
217	A	224	LEU	0	-0.047	-0.032	2.392	0.425	1.143	1.360	-0.273	-1.804	0.000
218	A	225	VAL	0	0.015	0.020	5.608	-2.914	-2.914	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.726	-0.846	1.637	-150.602	-158.091	28.511	-11.914	-9.108	-0.133
220	A	227	THR	0	0.000	-0.015	4.952	-2.646	-2.438	-0.001	-0.009	-0.199	0.000
221	A	228	GLY	0	0.048	0.044	2.741	7.385	8.371	0.256	-0.400	-0.843	-0.002
222	A	229	ALA	0	-0.078	-0.030	2.279	-25.583	-20.406	3.307	-3.924	-4.561	-0.056
223	A	230	SER	0	-0.006	-0.015	3.163	8.219	9.627	0.081	-0.448	-1.040	-0.003
224	A	231	TYR	0	-0.033	-0.018	5.170	4.010	4.207	-0.001	-0.003	-0.194	0.000
225	A	232	ILE	0	-0.023	0.017	7.727	-4.083	-4.083	0.000	0.000	0.000	0.000
226	A	233	SER	0	-0.030	-0.020	6.101	1.273	1.273	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.099	0.043	8.408	-0.206	-0.206	0.000	0.000	0.000	0.000
228	A	235	SER	0	0.026	0.006	10.213	-0.242	-0.242	0.000	0.000	0.000	0.000
229	A	236	THR	0	0.013	-0.062	11.132	0.266	0.266	0.000	0.000	0.000	0.000
230	A	237	SER	0	-0.027	0.001	13.781	0.468	0.468	0.000	0.000	0.000	0.000
231	A	238	SER	0	0.027	0.008	13.583	0.613	0.613	0.000	0.000	0.000	0.000
232	A	239	ILE	0	-0.032	0.008	12.238	0.277	0.277	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.940	-0.972	15.551	-13.195	-13.195	0.000	0.000	0.000	0.000
234	A	241	LYS	1	0.946	0.981	18.418	12.607	12.607	0.000	0.000	0.000	0.000
235	A	242	LEU	0	0.007	0.002	15.311	0.320	0.320	0.000	0.000	0.000	0.000
236	A	243	MET	0	0.005	-0.002	16.037	0.418	0.418	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.954	-0.956	20.201	-10.829	-10.829	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.031	-0.017	22.742	0.472	0.472	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.059	-0.039	19.310	0.208	0.208	0.000	0.000	0.000	0.000
240	A	247	GLY	0	-0.009	0.006	23.676	0.269	0.269	0.000	0.000	0.000	0.000
241	A	248	ALA	0	-0.030	-0.013	19.326	0.141	0.141	0.000	0.000	0.000	0.000
242	A	249	LYS	1	0.885	0.950	20.742	11.807	11.807	0.000	0.000	0.000	0.000
243	A	250	LYS	1	0.940	0.967	16.309	14.676	14.676	0.000	0.000	0.000	0.000
244	A	251	ARG	1	0.814	0.922	13.863	16.078	16.078	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.051	-0.035	14.136	-0.226	-0.226	0.000	0.000	0.000	0.000
246	A	253	PHE	0	0.015	-0.006	10.356	0.027	0.027	0.000	0.000	0.000	0.000
247	A	254	ASP	-1	-0.815	-0.901	11.204	-18.658	-18.658	0.000	0.000	0.000	0.000
248	A	255	TYR	0	0.056	0.012	13.332	1.065	1.065	0.000	0.000	0.000	0.000
249	A	256	VAL	0	-0.004	0.003	15.356	-0.428	-0.428	0.000	0.000	0.000	0.000
250	A	257	VAL	0	0.064	0.044	17.690	0.394	0.394	0.000	0.000	0.000	0.000
251	A	258	LYS	1	0.898	0.955	20.585	9.792	9.792	0.000	0.000	0.000	0.000
252	A	259	CYS	0	0.014	0.024	20.314	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	260	ASN	0	-0.023	-0.006	22.439	-0.369	-0.369	0.000	0.000	0.000	0.000
254	A	261	GLU	-1	-0.881	-0.966	24.172	-10.861	-10.861	0.000	0.000	0.000	0.000
255	A	262	GLY	0	-0.005	0.019	21.829	-0.109	-0.109	0.000	0.000	0.000	0.000
256	A	263	PRO	0	0.045	-0.001	22.520	-0.217	-0.217	0.000	0.000	0.000	0.000
257	A	264	THR	0	-0.043	-0.012	24.662	0.072	0.072	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.038	0.008	21.698	0.213	0.213	0.000	0.000	0.000	0.000
259	A	266	PRO	0	-0.017	-0.003	23.900	0.026	0.026	0.000	0.000	0.000	0.000
260	A	267	ASP	-1	-0.827	-0.923	22.849	-13.131	-13.131	0.000	0.000	0.000	0.000
261	A	268	ILE	0	-0.051	-0.034	16.895	0.079	0.079	0.000	0.000	0.000	0.000
262	A	269	SER	0	-0.007	-0.001	19.151	-0.654	-0.654	0.000	0.000	0.000	0.000
263	A	270	PHE	0	0.004	0.019	13.436	-0.265	-0.265	0.000	0.000	0.000	0.000
264	A	271	HIS	0	0.013	0.007	16.773	0.268	0.268	0.000	0.000	0.000	0.000
265	A	272	LEU	0	0.001	-0.016	13.032	-0.343	-0.343	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.009	-0.014	16.958	0.462	0.462	0.000	0.000	0.000	0.000
267	A	274	GLY	0	-0.077	-0.019	19.048	0.462	0.462	0.000	0.000	0.000	0.000
268	A	275	LYS	1	0.931	0.955	20.699	12.776	12.776	0.000	0.000	0.000	0.000
269	A	276	GLU	-1	-0.878	-0.939	20.068	-13.655	-13.655	0.000	0.000	0.000	0.000
270	A	277	TYR	0	-0.026	-0.006	17.339	0.282	0.282	0.000	0.000	0.000	0.000
271	A	278	THR	0	-0.010	-0.007	18.568	-0.672	-0.672	0.000	0.000	0.000	0.000
272	A	279	LEU	0	-0.037	-0.016	15.634	-0.347	-0.347	0.000	0.000	0.000	0.000
273	A	280	THR	0	0.018	0.003	20.200	0.562	0.562	0.000	0.000	0.000	0.000
274	A	281	SER	0	0.034	0.021	20.078	-0.831	-0.831	0.000	0.000	0.000	0.000
275	A	282	ALA	0	0.002	-0.010	18.893	-0.618	-0.618	0.000	0.000	0.000	0.000
276	A	283	ASP	-1	-0.868	-0.936	17.370	-16.312	-16.312	0.000	0.000	0.000	0.000
277	A	284	TYR	0	-0.046	-0.048	14.623	-1.558	-1.558	0.000	0.000	0.000	0.000
278	A	285	VAL	0	0.000	0.014	14.946	-0.430	-0.430	0.000	0.000	0.000	0.000
279	A	286	PHE	0	-0.006	0.008	9.209	0.094	0.094	0.000	0.000	0.000	0.000
280	A	287	GLN	0	-0.015	-0.017	14.812	0.309	0.309	0.000	0.000	0.000	0.000
281	A	288	GLU	-1	-0.922	-0.956	15.340	-14.312	-14.312	0.000	0.000	0.000	0.000
282	A	289	SER	0	0.034	-0.012	18.392	0.522	0.522	0.000	0.000	0.000	0.000
283	A	290	TYR	0	0.068	0.023	21.885	-0.202	-0.202	0.000	0.000	0.000	0.000
284	A	291	SER	0	-0.064	-0.023	24.672	0.329	0.329	0.000	0.000	0.000	0.000
285	A	292	SER	0	0.039	0.015	24.763	-0.272	-0.272	0.000	0.000	0.000	0.000
286	A	293	LYS	1	0.910	0.941	26.401	8.786	8.786	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.919	0.962	21.019	11.224	11.224	0.000	0.000	0.000	0.000
288	A	295	LEU	0	0.002	-0.018	18.668	0.175	0.175	0.000	0.000	0.000	0.000
289	A	296	CYS	0	0.042	0.040	16.775	0.265	0.265	0.000	0.000	0.000	0.000
290	A	297	THR	0	-0.006	-0.005	11.366	0.094	0.094	0.000	0.000	0.000	0.000
291	A	298	LEU	0	0.050	0.030	13.919	0.230	0.230	0.000	0.000	0.000	0.000
292	A	299	ALA	0	-0.039	-0.021	10.676	-1.111	-1.111	0.000	0.000	0.000	0.000
293	A	300	ILE	0	0.009	-0.026	11.611	-1.714	-1.714	0.000	0.000	0.000	0.000
294	A	301	HIS	0	-0.010	-0.014	8.054	1.470	1.470	0.000	0.000	0.000	0.000
295	A	302	ALA	0	0.014	0.022	10.611	-1.262	-1.262	0.000	0.000	0.000	0.000
296	A	303	MET	0	0.014	0.005	5.511	-2.643	-2.416	-0.001	-0.017	-0.210	0.000
297	A	304	ASP	-1	-0.832	-0.881	7.751	-19.154	-19.154	0.000	0.000	0.000	0.000
298	A	305	ILE	0	-0.046	-0.010	2.297	-0.978	0.025	1.679	-0.358	-2.325	-0.001
299	A	306	PRO	0	0.015	0.006	4.721	0.969	1.200	-0.001	-0.005	-0.224	0.000
300	A	307	PRO	0	0.037	0.044	5.760	-0.914	-0.914	0.000	0.000	0.000	0.000
301	A	308	PRO	0	-0.024	-0.031	5.476	-0.125	-0.125	0.000	0.000	0.000	0.000
302	A	309	THR	0	-0.017	-0.017	2.807	-0.062	0.797	0.214	-0.195	-0.879	0.001
303	A	310	GLY	0	-0.001	0.018	5.307	-0.768	-0.720	-0.001	-0.006	-0.041	0.000
304	A	311	PRO	0	0.004	-0.026	6.174	1.173	1.173	0.000	0.000	0.000	0.000
305	A	312	THR	0	-0.028	-0.039	4.349	0.749	0.877	0.000	-0.011	-0.117	0.000
306	A	313	TRP	0	0.032	0.027	6.481	-1.234	-1.234	0.000	0.000	0.000	0.000
307	A	314	ALA	0	-0.010	0.014	3.864	-1.033	-0.868	0.003	-0.034	-0.133	0.000
308	A	315	LEU	0	-0.001	-0.011	5.585	1.933	1.933	0.000	0.000	0.000	0.000
309	A	316	GLY	0	0.091	0.041	6.890	-3.217	-3.217	0.000	0.000	0.000	0.000
310	A	317	ALA	0	0.043	0.016	7.457	5.393	5.393	0.000	0.000	0.000	0.000
311	A	318	THR	0	-0.065	-0.035	9.489	2.446	2.446	0.000	0.000	0.000	0.000
312	A	319	PHE	0	-0.029	-0.010	11.233	2.339	2.339	0.000	0.000	0.000	0.000
313	A	320	ILE	0	-0.019	-0.014	9.095	1.460	1.460	0.000	0.000	0.000	0.000
314	A	321	ARG	1	0.815	0.930	9.390	25.837	25.837	0.000	0.000	0.000	0.000
315	A	322	LYS	1	0.898	0.975	14.683	16.596	16.596	0.000	0.000	0.000	0.000
316	A	323	PHE	0	-0.043	-0.029	15.929	1.757	1.757	0.000	0.000	0.000	0.000
317	A	324	TYR	0	0.108	0.066	15.371	-1.766	-1.766	0.000	0.000	0.000	0.000
318	A	325	THR	0	-0.028	-0.028	12.303	0.038	0.038	0.000	0.000	0.000	0.000
319	A	326	GLU	-1	-0.879	-0.940	14.680	-17.058	-17.058	0.000	0.000	0.000	0.000
320	A	327	PHE	0	-0.035	-0.026	9.062	-0.524	-0.524	0.000	0.000	0.000	0.000
321	A	328	ASP	-1	-0.769	-0.924	14.404	-14.941	-14.941	0.000	0.000	0.000	0.000
322	A	329	ARG	1	0.868	0.934	12.189	19.509	19.509	0.000	0.000	0.000	0.000
323	A	330	ARG	1	0.926	0.992	16.358	13.511	13.511	0.000	0.000	0.000	0.000
324	A	331	ASN	0	-0.072	-0.053	19.480	0.556	0.556	0.000	0.000	0.000	0.000
325	A	332	ASN	0	0.011	0.006	14.980	-0.516	-0.516	0.000	0.000	0.000	0.000
326	A	333	ARG	1	0.915	0.974	15.794	14.582	14.582	0.000	0.000	0.000	0.000
327	A	334	ILE	0	0.055	0.027	10.423	-0.739	-0.739	0.000	0.000	0.000	0.000
328	A	335	GLY	0	-0.004	0.012	14.818	1.014	1.014	0.000	0.000	0.000	0.000
329	A	336	PHE	0	-0.022	-0.014	11.913	-1.129	-1.129	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.035	0.010	17.731	1.119	1.119	0.000	0.000	0.000	0.000
331	A	338	LEU	0	-0.032	-0.017	19.567	-0.951	-0.951	0.000	0.000	0.000	0.000
332	A	339	ALA	0	0.018	0.001	18.467	0.430	0.430	0.000	0.000	0.000	0.000
333	A	340	ARG	0	-0.029	0.017	20.604	-1.569	-1.569	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(A:402:R32)