FMO DATABASE

FMODB ID: 4NVNN

Calculation Name: 3VYF-A-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-n-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

ligand 3-letter code: VYF

PDB ID: 3VYF

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5231178.019566
FMO2-HF: Nuclear repulsion	5100014.411886
FMO2-HF: Total energy	-131163.60768
FMO2-MP2: Total energy	-131542.446939

3D Structure

Snapshot

Ligand structure

VYF

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.
-131.507	-113.272	104.884	-34.360	-88.765	0.114

Interactive mode: IFIE and PIEDA for fragment #331(A:402:VYF )

Summations of interaction energy for fragment #331(A:402:VYF )

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.
-131.507	-113.272	104.884	-34.36	-88.765	-0.114

Interaction energy analysis for fragmet #331(A:402:VYF )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.116 / q_NPA : -0.031

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	0.792	0.885	19.538	1.459	1.459	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.037	0.028	18.079	-0.055	-0.055	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.000	0.003	12.936	0.144	0.144	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.011	0.007	15.192	-0.124	-0.124	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.045	-0.022	10.418	-0.110	-0.110	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.010	0.007	11.850	0.297	0.297	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.049	-0.020	10.158	-0.453	-0.453	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.064	0.031	5.169	0.364	0.364	0.000	0.000	0.000	0.000
9	A	16	MET	0	-0.011	-0.024	6.581	-0.117	-0.117	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.810	-0.887	8.807	-0.619	-0.619	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.121	-0.056	4.161	-0.462	-0.298	0.000	-0.015	-0.149	0.000
12	A	19	GLN	0	0.003	0.015	2.424	-2.688	-0.893	2.024	-0.914	-2.905	-0.003
13	A	20	TYR	0	0.042	0.027	5.018	0.594	0.705	-0.001	-0.007	-0.104	0.000
14	A	21	TYR	0	0.002	-0.006	7.482	-0.733	-0.733	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.057	0.030	9.148	0.354	0.354	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.942	-0.967	11.190	-1.343	-1.343	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.037	-0.011	11.115	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.022	-0.016	14.349	0.142	0.142	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.016	-0.005	13.319	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.040	0.015	17.783	0.097	0.097	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.115	-0.041	21.348	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.035	-0.016	24.792	0.046	0.046	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.003	-0.003	20.600	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.023	0.028	18.713	0.056	0.056	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.021	-0.025	16.575	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.004	-0.004	11.627	0.144	0.144	0.000	0.000	0.000	0.000
27	A	34	LYS	1	1.002	1.025	10.677	0.757	0.757	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.026	-0.008	7.077	0.129	0.129	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.062	0.041	2.213	-0.303	-0.359	2.150	-0.354	-1.740	-0.001
30	A	37	PHE	0	0.005	-0.015	5.105	-0.377	-0.225	-0.001	-0.007	-0.144	0.000
31	A	38	ASP	-1	-0.669	-0.779	1.866	-46.056	-46.984	17.311	-7.023	-9.361	-0.080
32	A	39	THR	0	-0.019	0.011	4.417	-0.301	-0.004	0.000	-0.041	-0.256	0.000
33	A	40	GLY	0	0.027	0.016	2.364	2.632	4.078	1.221	-1.087	-1.581	0.000
34	A	41	SER	0	-0.092	-0.092	2.092	-15.298	-10.284	8.538	-4.970	-8.582	-0.049
35	A	42	SER	0	0.014	-0.026	3.222	1.759	0.868	0.074	1.412	-0.595	0.000
36	A	43	ASN	0	-0.023	0.007	4.713	0.730	0.899	-0.001	-0.002	-0.166	0.000
37	A	44	VAL	0	0.045	0.029	6.589	-0.927	-0.927	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.049	-0.031	3.853	0.424	0.921	0.001	-0.044	-0.454	0.000
39	A	46	VAL	0	0.052	0.034	8.377	-0.380	-0.380	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.011	0.018	9.715	0.203	0.203	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.040	0.021	11.958	-0.136	-0.136	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.018	0.016	15.398	0.126	0.126	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.913	0.936	18.315	0.092	0.092	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.018	0.015	9.912	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.010	0.017	16.593	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.913	0.939	16.607	-0.207	-0.207	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.001	0.000	17.541	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.039	-0.002	12.090	0.173	0.173	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.003	-0.024	12.315	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.065	0.017	8.206	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.089	-0.037	12.548	-0.163	-0.163	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.084	-0.047	10.851	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.037	0.038	6.994	0.164	0.164	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.822	0.931	11.936	0.665	0.665	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.043	-0.027	13.895	0.001	0.001	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.040	-0.021	15.510	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.860	-0.946	17.132	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.035	-0.019	20.720	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.067	-0.034	22.179	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.896	-0.930	23.950	-0.218	-0.218	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.109	-0.086	22.579	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.047	-0.028	24.815	0.020	0.020	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.020	0.005	23.711	0.022	0.022	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.005	0.013	20.373	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.861	0.929	22.129	0.514	0.514	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.045	0.026	21.000	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.825	0.887	17.255	0.411	0.411	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.020	-0.002	17.989	0.037	0.037	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.009	0.045	13.954	0.034	0.034	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.880	-0.948	13.394	0.360	0.360	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.055	-0.025	7.368	-0.145	-0.145	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.028	-0.011	6.972	0.130	0.130	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.034	-0.007	3.522	-0.749	-0.194	0.014	-0.090	-0.480	0.000
74	A	82	ARG	1	0.945	0.964	3.374	-2.574	-1.934	0.022	-0.153	-0.510	0.001
75	A	83	TYR	0	0.071	0.037	1.974	-13.333	-7.984	17.443	-6.298	-16.493	0.006
76	A	84	SER	0	0.007	-0.013	1.855	-10.832	-14.753	8.872	0.566	-5.517	0.021
77	A	85	THR	0	-0.036	-0.028	1.733	-17.286	-21.251	13.743	-4.923	-4.856	0.039
78	A	86	GLY	0	0.025	0.019	4.948	-2.129	-1.866	-0.001	-0.012	-0.250	0.000
79	A	87	THR	0	-0.069	-0.039	5.738	0.552	0.552	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.024	0.027	6.253	-0.244	-0.244	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.005	-0.016	8.123	-0.167	-0.167	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.084	0.043	10.570	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.008	0.027	12.940	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.027	-0.008	10.708	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.050	-0.057	14.283	0.121	0.121	0.000	0.000	0.000	0.000
86	A	94	GLN	0	0.024	0.008	16.316	-0.179	-0.179	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.686	-0.806	18.898	-0.549	-0.549	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.059	-0.030	19.487	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.044	0.014	13.738	0.009	0.009	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.055	-0.027	17.545	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.050	0.007	13.494	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.033	0.022	16.253	0.026	0.026	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.022	-0.012	18.021	0.073	0.073	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.030	-0.008	18.961	0.103	0.103	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.018	0.015	19.502	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.006	-0.001	17.288	0.066	0.066	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.025	0.002	19.259	0.024	0.024	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.078	0.053	12.450	0.026	0.026	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.037	-0.011	13.943	0.200	0.200	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.020	-0.015	12.062	-0.265	-0.265	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.018	0.000	10.993	0.217	0.217	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.781	-0.882	11.734	-0.335	-0.335	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.010	-0.009	8.527	0.158	0.158	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.011	-0.028	11.957	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.909	-0.955	12.734	1.377	1.377	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.022	0.002	6.571	0.189	0.189	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.017	-0.001	7.205	-0.384	-0.384	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.046	0.003	7.348	0.274	0.274	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.021	0.028	6.586	-0.214	-0.214	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.036	-0.016	2.940	-1.970	-1.125	1.585	-0.516	-1.913	0.005
111	A	119	PHE	0	0.069	-0.006	3.230	-4.718	-2.293	1.571	-0.997	-2.999	-0.008
112	A	120	MET	0	-0.013	0.031	4.133	-0.878	-0.780	0.000	-0.007	-0.091	0.000
113	A	121	LEU	0	-0.099	-0.048	3.278	-0.450	0.018	0.015	-0.063	-0.420	0.000
114	A	122	ALA	0	-0.036	-0.004	2.722	-4.680	-2.326	0.458	-1.114	-1.699	-0.007
115	A	123	GLU	-1	-0.920	-0.954	3.820	-0.626	-0.410	0.018	0.006	-0.239	0.000
116	A	124	PHE	0	-0.063	-0.028	2.340	-4.867	-1.830	4.379	-1.246	-6.169	0.005
117	A	125	ASP	-1	-0.786	-0.913	7.145	-0.371	-0.371	0.000	0.000	0.000	0.000
118	A	126	GLY	0	-0.003	-0.025	6.829	0.597	0.597	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.060	-0.014	2.289	-2.162	-1.133	1.897	-0.464	-2.462	-0.001
120	A	128	VAL	0	-0.012	-0.012	4.964	1.043	1.148	-0.001	-0.008	-0.096	0.000
121	A	129	GLY	0	-0.009	-0.005	5.774	-1.032	-1.032	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.063	-0.040	6.712	1.805	1.805	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.051	0.026	6.436	0.420	0.420	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.035	0.005	7.496	0.938	0.938	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.038	0.034	7.104	-0.410	-0.410	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.913	-0.965	8.137	-2.081	-2.081	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.025	-0.006	2.703	0.308	1.469	0.184	-0.261	-1.084	0.001
128	A	136	ALA	0	-0.042	-0.002	3.267	-1.670	-0.636	0.060	-0.518	-0.577	-0.004
129	A	137	ILE	0	0.001	-0.008	2.197	0.937	-0.484	3.963	-0.525	-2.016	0.003
130	A	138	GLY	0	0.007	-0.011	5.181	-0.141	-0.122	-0.001	-0.002	-0.016	0.000
131	A	139	ARG	1	0.868	0.937	8.207	1.093	1.093	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.022	0.016	9.091	0.126	0.126	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.010	-0.008	9.981	-0.267	-0.267	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.061	0.042	8.781	0.091	0.091	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.030	0.001	10.934	0.262	0.262	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.031	0.016	12.794	0.221	0.221	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.818	-0.911	12.507	-2.168	-2.168	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.024	-0.043	15.246	0.299	0.299	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.012	-0.006	16.362	0.170	0.170	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.037	-0.003	17.842	0.148	0.148	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.079	-0.039	19.001	0.155	0.155	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.092	-0.046	21.406	0.127	0.127	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.028	0.003	23.538	0.072	0.072	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.008	-0.007	23.443	0.058	0.058	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.056	-0.022	19.084	0.021	0.021	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.943	0.972	23.731	1.044	1.044	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.943	-0.971	22.099	-1.133	-1.133	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.884	-0.961	18.543	-1.785	-1.785	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.009	0.017	17.057	-0.128	-0.128	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.004	0.000	10.450	0.124	0.124	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.015	0.007	14.685	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.014	-0.020	8.282	-0.079	-0.079	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.015	0.015	13.478	0.127	0.127	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.038	-0.035	6.914	0.034	0.034	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.058	0.041	13.785	0.220	0.220	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.921	0.941	14.120	0.680	0.680	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.759	-0.822	14.640	-0.596	-0.596	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.021	-0.036	12.480	-0.121	-0.121	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.780	-0.887	13.955	-1.019	-1.019	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.039	-0.007	16.126	0.025	0.025	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.067	-0.052	17.906	0.093	0.093	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.092	-0.055	19.510	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.062	-0.065	18.671	0.042	0.042	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.058	-0.005	18.153	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.028	0.010	14.368	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.057	0.002	13.639	-0.117	-0.117	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.066	-0.047	14.619	0.048	0.048	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.014	0.032	10.029	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.032	-0.010	14.461	0.204	0.204	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.004	-0.012	14.082	-0.113	-0.113	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.014	-0.012	17.860	0.190	0.190	0.000	0.000	0.000	0.000
172	A	180	GLY	0	-0.004	-0.006	19.341	0.164	0.164	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.020	0.017	18.922	-0.135	-0.135	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.824	-0.911	20.426	-1.013	-1.013	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.015	-0.024	22.249	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.058	-0.034	23.877	0.096	0.096	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.039	-0.015	19.936	0.081	0.081	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.003	0.015	20.841	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.916	-0.949	22.650	-0.574	-0.574	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.029	-0.023	24.770	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.047	-0.033	26.003	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.035	0.023	18.480	0.005	0.005	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.069	-0.035	21.259	0.139	0.139	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.020	-0.007	19.203	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.034	0.003	15.796	0.157	0.157	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.022	-0.020	16.305	-0.193	-0.193	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.023	0.007	10.496	0.025	0.025	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.062	-0.023	10.830	0.171	0.171	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.933	0.954	7.837	1.640	1.640	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.009	0.013	10.979	-0.255	-0.255	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.069	0.009	9.623	0.166	0.166	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.022	-0.034	4.374	-0.719	-0.596	-0.001	-0.006	-0.116	0.000
193	A	201	TRP	0	0.008	0.010	6.412	1.126	1.126	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.054	-0.030	6.046	-0.213	-0.213	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.012	0.000	8.076	0.202	0.202	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.003	-0.005	11.285	0.189	0.189	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.050	-0.004	12.929	-0.125	-0.125	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.886	0.913	15.038	0.598	0.598	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.088	0.048	17.926	0.049	0.049	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.038	-0.010	15.751	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.027	0.020	19.120	0.069	0.069	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.031	0.009	20.989	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.016	-0.005	23.462	0.026	0.026	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.040	-0.031	26.786	-0.028	-0.028	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.045	-0.020	28.876	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.001	0.010	22.893	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.025	0.008	22.248	-0.045	-0.045	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.010	0.001	17.768	0.065	0.065	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.158	-0.076	12.808	0.002	0.002	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.846	-0.945	18.189	0.076	0.076	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.941	-0.951	19.913	0.061	0.061	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.037	-0.006	17.466	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.021	-0.001	8.303	-0.161	-0.161	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.048	0.013	9.271	0.221	0.221	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.022	-0.009	2.590	-0.978	-0.159	0.422	-0.170	-1.071	-0.001
216	A	225	VAL	0	-0.008	-0.003	6.623	0.440	0.440	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.807	-0.922	2.517	-5.463	-10.049	11.543	-2.354	-4.603	-0.025
218	A	227	THR	0	0.013	-0.023	5.199	0.362	0.551	-0.001	-0.010	-0.179	0.000
219	A	228	GLY	0	0.010	0.028	2.529	1.369	1.681	1.040	-0.110	-1.242	0.000
220	A	229	ALA	0	-0.042	0.007	2.445	-0.368	1.298	3.343	-1.502	-3.508	-0.017
221	A	230	SER	0	-0.007	-0.025	3.431	-0.399	-0.041	0.033	0.140	-0.531	0.000
222	A	231	TYR	0	-0.050	-0.022	5.838	-0.200	-0.200	0.000	0.000	0.000	0.000
223	A	232	ILE	0	-0.012	0.016	7.729	-0.378	-0.378	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.021	-0.018	7.540	0.622	0.622	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.086	0.044	9.781	-0.566	-0.566	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.044	0.024	10.337	0.380	0.380	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.010	-0.040	11.184	-0.061	-0.061	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.029	-0.012	13.767	-0.186	-0.186	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.037	-0.023	13.716	-0.191	-0.191	0.000	0.000	0.000	0.000
230	A	239	ILE	0	0.006	-0.004	13.132	-0.123	-0.123	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.927	-0.950	15.981	1.199	1.199	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.923	0.968	18.905	-0.738	-0.738	0.000	0.000	0.000	0.000
233	A	242	LEU	0	-0.006	-0.005	16.403	-0.063	-0.063	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.018	-0.022	16.021	-0.106	-0.106	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.986	-0.986	20.778	0.521	0.521	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.001	0.003	23.458	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.065	-0.028	19.699	-0.052	-0.052	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.016	0.024	23.954	-0.035	-0.035	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.048	-0.014	20.118	0.012	0.012	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.921	0.963	21.378	-0.819	-0.819	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.948	0.978	16.018	-2.111	-2.111	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.829	0.926	14.298	-1.555	-1.555	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.049	-0.038	14.225	0.033	0.033	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.015	-0.013	10.147	0.161	0.161	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.779	-0.868	11.146	2.405	2.405	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.061	0.018	13.235	-0.231	-0.231	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.030	-0.023	15.763	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.074	0.040	18.230	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.891	0.955	21.077	-0.468	-0.468	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.028	0.020	17.618	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.021	0.000	22.839	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.881	-0.961	25.077	0.417	0.417	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.007	0.025	22.406	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.018	-0.016	23.060	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.105	-0.040	25.053	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.032	0.007	21.019	0.011	0.011	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.002	0.008	24.182	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.842	-0.922	23.408	-0.068	-0.068	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.029	-0.018	18.107	0.062	0.062	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.023	0.007	20.406	-0.100	-0.100	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.023	0.005	14.838	0.053	0.053	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.038	0.017	18.412	-0.147	-0.147	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.014	-0.009	14.509	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.001	-0.015	17.944	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.070	-0.021	19.814	0.017	0.017	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.924	0.954	21.860	0.594	0.594	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.864	-0.935	21.403	-0.342	-0.342	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.012	0.016	18.610	-0.042	-0.042	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.030	-0.004	19.986	0.026	0.026	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.063	-0.014	15.395	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.026	-0.008	20.121	0.076	0.076	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.078	0.037	20.479	-0.031	-0.031	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.028	-0.021	19.360	0.037	0.037	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.831	-0.908	17.851	-0.462	-0.462	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.031	-0.032	15.223	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.028	0.002	15.388	0.214	0.214	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.029	0.028	9.678	-0.048	-0.048	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.048	-0.049	15.435	0.076	0.076	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.885	-0.938	14.287	0.214	0.214	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.067	-0.055	19.017	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.096	0.054	22.404	0.015	0.015	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.076	-0.025	25.189	0.006	0.006	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.054	0.018	25.509	0.025	0.025	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.872	0.921	26.854	-0.277	-0.277	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.977	0.988	21.472	-0.312	-0.312	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.051	-0.011	19.523	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.046	0.024	11.760	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.002	0.011	14.789	-0.182	-0.182	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.004	-0.013	11.256	0.318	0.318	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.007	-0.022	11.933	-0.192	-0.192	0.000	0.000	0.000	0.000
291	A	301	HIS	0	0.034	0.021	7.220	-0.326	-0.326	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.014	-0.005	11.229	-0.498	-0.498	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.014	-0.029	5.723	1.268	1.268	0.000	0.000	0.000	0.000
294	A	304	ASP	-1	-0.813	-0.871	7.741	1.626	1.626	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.022	0.005	2.287	-0.224	0.045	2.235	-0.344	-2.161	0.001
296	A	306	PRO	0	0.029	0.010	3.818	-0.968	-0.720	0.002	-0.030	-0.219	0.000
297	A	307	PRO	0	-0.001	0.033	5.491	-0.312	-0.312	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.020	-0.037	6.386	0.121	0.121	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.004	-0.008	2.550	-1.144	-0.445	0.732	-0.293	-1.139	0.000
300	A	310	GLY	0	0.017	0.019	5.039	-0.199	-0.122	-0.001	-0.004	-0.072	0.000
301	A	311	PRO	0	-0.005	-0.030	6.970	-0.071	-0.071	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.041	-0.036	4.806	-0.402	-0.402	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.030	0.020	7.384	0.469	0.469	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.006	0.003	5.864	-0.468	-0.468	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.021	-0.017	7.746	0.566	0.566	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.110	0.053	6.775	-0.697	-0.697	0.000	0.000	0.000	0.000
307	A	317	ALA	0	-0.010	-0.012	7.271	0.173	0.173	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.051	-0.022	9.267	0.138	0.138	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.023	-0.010	11.115	0.117	0.117	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.004	-0.018	8.532	0.019	0.019	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.857	0.940	9.910	1.009	1.009	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.813	0.919	14.457	0.601	0.601	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.030	-0.015	15.678	0.140	0.140	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.096	0.063	15.196	-0.261	-0.261	0.000	0.000	0.000	0.000
315	A	325	THR	0	0.004	-0.014	11.770	0.078	0.078	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.874	-0.936	14.348	-1.702	-1.702	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.032	-0.029	9.343	-0.038	-0.038	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.754	-0.887	14.125	-1.382	-1.382	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.873	0.929	12.481	2.335	2.335	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.956	0.996	16.274	1.163	1.163	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.117	-0.078	19.224	0.198	0.198	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.001	0.009	14.602	-0.100	-0.100	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.895	0.946	15.554	1.300	1.300	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.040	0.019	10.939	-0.189	-0.189	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.009	-0.011	15.578	0.235	0.235	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.008	-0.007	13.037	-0.134	-0.134	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.047	0.020	18.129	0.133	0.133	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.046	-0.013	19.464	-0.072	-0.072	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.008	-0.006	18.048	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.036	0.007	20.192	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:402:VYF )