FMO DATABASE

FMODB ID: XN24Q

Calculation Name: 3VYE-A-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: VYE

PDB ID: 3VYE

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	331
LigandCharge	VYE=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5195995.650043
FMO2-HF: Nuclear repulsion	5064987.827511
FMO2-HF: Total energy	-131007.822532
FMO2-MP2: Total energy	-131386.125096

3D Structure

Snapshot

Ligand structure

VYE

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.
-376.150	-354.399	101.596	-43.448	-79.895	0.290

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

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

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.
-376.15	-354.399	101.596	-43.448	-79.895	-0.29

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.713 / q_NPA : 0.856

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	0.808	0.897	19.752	15.637	15.637	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.035	0.026	18.363	-0.293	-0.293	0.000	0.000	0.000	0.000
3	A	10	VAL	0	-0.008	-0.004	13.048	0.814	0.814	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.025	0.009	15.550	-0.681	-0.681	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.039	-0.018	10.791	-0.781	-0.781	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.038	0.015	11.912	1.630	1.630	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.053	-0.026	10.080	-3.075	-3.075	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.053	0.033	5.077	1.578	1.578	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.008	-0.027	6.325	-1.245	-1.245	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.824	-0.884	8.741	-19.628	-19.628	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.105	-0.056	4.181	-2.466	-2.312	0.000	-0.018	-0.135	0.000
12	A	19	GLN	0	0.010	0.000	2.652	-6.706	-4.617	1.497	-0.882	-2.704	-0.004
13	A	20	TYR	0	0.006	0.007	5.103	2.790	2.895	-0.001	-0.005	-0.099	0.000
14	A	21	TYR	0	0.006	-0.002	7.902	-2.484	-2.484	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.066	0.036	9.481	1.990	1.990	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.948	-0.971	11.297	-18.262	-18.262	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.029	-0.010	11.218	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.025	-0.015	14.425	0.439	0.439	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.016	-0.011	13.308	-0.164	-0.164	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.037	0.012	17.797	0.423	0.423	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.097	-0.049	21.364	0.186	0.186	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.067	-0.006	24.721	0.297	0.297	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.008	0.003	20.581	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.037	0.036	18.707	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.015	-0.018	16.629	-0.437	-0.437	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.024	0.026	11.687	0.397	0.397	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.986	1.023	10.851	17.727	17.727	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.021	-0.007	7.250	-0.712	-0.712	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.061	0.031	3.272	-0.091	0.845	0.093	-0.151	-0.877	0.000
30	A	37	PHE	0	0.009	-0.005	5.105	-1.157	-1.003	-0.001	-0.005	-0.148	0.000
31	A	38	ASP	-1	-0.666	-0.803	1.830	-145.931	-143.048	15.559	-8.933	-9.508	-0.116
32	A	39	THR	0	-0.024	0.003	4.573	-1.444	-1.130	0.000	-0.029	-0.284	0.000
33	A	40	GLY	0	-0.005	-0.012	2.305	7.116	8.114	1.868	-1.423	-1.443	-0.005
34	A	41	SER	0	-0.090	-0.057	2.063	-7.983	-2.888	6.227	-4.346	-6.976	-0.048
35	A	42	SER	0	0.026	-0.017	3.083	3.110	2.597	0.073	1.016	-0.576	-0.001
36	A	43	ASN	0	0.011	0.015	5.037	2.785	2.949	-0.001	-0.001	-0.162	0.000
37	A	44	VAL	0	0.032	0.023	6.964	-2.968	-2.968	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.041	-0.028	3.569	3.389	3.912	0.004	-0.051	-0.475	0.000
39	A	46	VAL	0	0.045	0.029	8.487	-1.624	-1.624	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.007	0.016	9.536	0.652	0.652	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.035	0.013	11.782	0.809	0.809	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.034	0.027	15.271	0.057	0.057	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.935	0.945	18.144	13.068	13.068	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.039	0.002	9.985	-0.333	-0.333	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.019	0.026	16.754	0.499	0.499	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.901	0.928	16.702	12.034	12.034	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.005	-0.001	17.630	0.131	0.131	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.044	-0.006	12.230	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.017	-0.023	12.451	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.050	0.018	8.290	0.035	0.035	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.074	-0.031	12.696	0.266	0.266	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.077	-0.048	10.824	0.630	0.630	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.033	0.035	7.025	0.170	0.170	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.798	0.895	11.897	15.826	15.826	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.051	-0.035	13.861	-0.665	-0.665	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.037	-0.019	15.379	0.517	0.517	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.865	-0.944	17.103	-11.582	-11.582	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.028	-0.020	20.649	0.253	0.253	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.071	-0.037	22.117	0.343	0.343	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.913	-0.935	23.802	-10.550	-10.550	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.107	-0.074	22.537	0.014	0.014	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.048	-0.023	24.794	0.251	0.251	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.081	-0.028	23.265	0.363	0.363	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.011	0.006	20.285	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.889	0.950	21.832	11.844	11.844	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.065	0.032	20.852	-0.733	-0.733	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.787	0.885	16.972	13.452	13.452	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.035	0.009	17.867	0.480	0.480	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.028	0.004	14.445	-0.101	-0.101	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.889	-0.944	11.273	-16.786	-16.786	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.013	-0.012	6.986	-0.428	-0.428	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.020	0.013	6.593	0.227	0.227	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.056	-0.031	3.503	-1.399	-0.756	0.036	-0.128	-0.551	0.000
74	A	82	ARG	1	0.946	0.970	2.984	19.870	20.540	0.055	-0.197	-0.528	-0.001
75	A	83	TYR	0	0.058	0.022	1.978	-13.489	-8.067	17.172	-6.413	-16.181	-0.008
76	A	84	SER	0	-0.010	-0.016	1.838	-3.822	-8.018	9.093	-0.185	-4.711	0.021
77	A	85	THR	0	-0.014	-0.016	1.750	-9.755	-14.271	13.341	-4.314	-4.511	0.030
78	A	86	GLY	0	0.032	0.018	4.946	1.207	1.440	-0.001	-0.010	-0.222	0.000
79	A	87	THR	0	-0.045	-0.027	5.673	-1.989	-1.989	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.005	0.015	6.041	1.103	1.103	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.019	0.006	7.955	-0.865	-0.865	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.087	0.047	10.500	0.243	0.243	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.040	0.006	12.884	0.247	0.247	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.011	-0.006	10.364	-0.619	-0.619	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.034	-0.042	14.039	1.395	1.395	0.000	0.000	0.000	0.000
86	A	94	GLN	0	0.002	-0.006	15.952	-0.401	-0.401	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.658	-0.776	18.476	-12.561	-12.561	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.049	-0.033	19.482	-0.586	-0.586	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.041	0.020	13.680	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.067	-0.036	17.451	0.476	0.476	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.052	0.018	13.758	-0.611	-0.611	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.054	0.031	16.301	0.362	0.362	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.024	-0.020	18.310	0.479	0.479	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.036	-0.010	19.075	0.720	0.720	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.003	-0.001	19.560	-0.473	-0.473	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.034	0.025	17.512	0.410	0.410	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.039	-0.014	19.414	-0.110	-0.110	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.005	-0.003	13.099	0.099	0.099	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.029	-0.013	13.828	1.078	1.078	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.003	-0.015	11.973	-1.385	-1.385	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.013	0.005	10.843	1.247	1.247	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.788	-0.888	11.825	-15.268	-15.268	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.008	-0.010	8.552	0.621	0.621	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.008	-0.028	11.936	0.532	0.532	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.932	-0.967	12.677	-13.799	-13.799	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.022	0.013	6.715	-0.819	-0.819	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.013	-0.005	7.538	0.753	0.753	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.034	0.006	7.427	-0.669	-0.669	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.026	0.024	6.657	-0.624	-0.624	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.040	-0.009	2.938	-0.940	-0.083	1.513	-0.467	-1.904	0.003
111	A	119	PHE	0	0.061	-0.002	3.122	-5.103	-2.717	1.539	-1.016	-2.909	-0.008
112	A	120	MET	0	-0.004	0.023	4.233	-0.372	-0.280	0.000	-0.006	-0.086	0.000
113	A	121	LEU	0	-0.099	-0.045	3.594	0.697	1.125	0.006	-0.063	-0.371	0.000
114	A	122	ALA	0	-0.028	-0.001	2.712	-5.897	-3.583	0.420	-1.069	-1.665	-0.007
115	A	123	GLU	-1	-0.898	-0.948	3.899	-17.175	-16.967	0.015	-0.019	-0.203	0.000
116	A	124	PHE	0	-0.077	-0.032	2.317	-4.441	-1.192	3.657	-1.261	-5.645	0.001
117	A	125	ASP	-1	-0.772	-0.909	7.163	-18.680	-18.680	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.002	-0.021	6.747	0.480	0.480	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.063	-0.009	2.430	-3.932	-3.129	1.987	-0.423	-2.367	-0.003
120	A	128	VAL	0	-0.001	-0.008	4.831	4.078	4.203	-0.001	-0.011	-0.114	0.000
121	A	129	GLY	0	-0.019	-0.013	6.003	-3.230	-3.230	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.062	-0.034	6.814	6.136	6.136	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.052	0.021	6.749	1.648	1.648	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.030	0.006	7.682	3.881	3.881	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.042	0.024	7.058	-1.949	-1.949	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.917	-0.963	7.982	-21.903	-21.903	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.014	-0.015	3.007	-0.008	0.636	0.073	-0.127	-0.591	0.000
128	A	136	ALA	0	-0.034	0.009	3.191	-4.127	-3.039	0.071	-0.552	-0.607	-0.005
129	A	137	ILE	0	-0.009	-0.008	2.536	1.819	1.940	1.381	-0.217	-1.285	0.001
130	A	138	GLY	0	0.013	-0.002	5.562	0.555	0.555	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.868	0.926	8.609	18.930	18.930	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.001	0.013	9.319	1.156	1.156	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.004	-0.003	10.056	-1.290	-1.290	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.048	0.041	8.707	0.237	0.237	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.078	0.022	10.905	1.502	1.502	0.000	0.000	0.000	0.000
136	A	144	PHE	0	-0.008	-0.002	12.887	1.172	1.172	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.835	-0.927	12.559	-20.676	-20.676	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.002	-0.013	15.265	2.003	2.003	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.006	0.002	16.526	1.041	1.041	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.021	-0.002	17.976	1.053	1.053	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.059	-0.032	19.038	0.968	0.968	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.084	-0.038	21.465	0.529	0.529	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.010	0.012	23.675	0.471	0.471	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.009	-0.013	23.789	0.460	0.460	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.063	-0.026	19.300	0.155	0.155	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.870	0.947	23.764	12.669	12.669	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.889	-0.952	22.279	-13.644	-13.644	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.866	-0.952	18.702	-17.933	-17.933	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.014	0.018	17.143	-0.683	-0.683	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.015	0.002	10.526	0.645	0.645	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.023	0.008	14.860	-0.782	-0.782	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.027	-0.022	8.485	-0.192	-0.192	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.026	0.019	13.606	0.277	0.277	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.037	-0.041	7.150	0.830	0.830	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.052	0.039	13.904	0.732	0.732	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.868	0.912	13.796	14.983	14.983	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.827	-0.886	14.422	-14.905	-14.905	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.150	-0.057	15.614	1.112	1.112	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.916	-0.873	18.856	-10.837	-10.837	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.153	-0.069	21.972	-0.318	-0.318	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.101	-0.061	23.870	0.078	0.078	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.028	-0.025	21.393	-0.175	-0.175	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.036	-0.013	18.058	-0.153	-0.153	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.008	0.029	17.535	-0.678	-0.678	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.018	0.024	14.041	0.371	0.371	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.051	0.001	13.984	-1.089	-1.089	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.051	-0.034	14.997	0.557	0.557	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.025	0.038	10.295	-0.695	-0.695	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.028	0.001	14.716	1.242	1.242	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.020	-0.025	14.322	-0.682	-0.682	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.010	-0.023	17.977	1.081	1.081	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.037	0.017	19.445	0.951	0.951	0.000	0.000	0.000	0.000
173	A	181	SER	0	-0.004	0.002	19.032	-0.927	-0.927	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.829	-0.921	20.590	-13.418	-13.418	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.039	-0.032	22.560	-0.227	-0.227	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.049	-0.024	24.309	0.288	0.288	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.028	-0.014	20.085	0.304	0.304	0.000	0.000	0.000	0.000
178	A	186	TYR	0	0.017	0.016	20.817	-0.502	-0.502	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.959	-0.965	22.725	-11.540	-11.540	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.029	-0.022	24.528	-0.362	-0.362	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.057	-0.037	25.836	0.050	0.050	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.053	0.036	18.244	-0.266	-0.266	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.074	-0.045	21.046	1.018	1.018	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.021	-0.009	19.209	-0.403	-0.403	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.043	-0.005	16.813	0.867	0.867	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.001	-0.006	18.043	-0.665	-0.665	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.009	-0.002	12.757	-0.295	-0.295	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.072	-0.017	13.836	1.221	1.221	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.925	0.962	10.023	24.548	24.548	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.001	0.007	12.900	-1.438	-1.438	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.057	0.012	10.350	0.291	0.291	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.027	-0.032	6.663	-2.471	-2.471	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.018	0.020	7.942	4.150	4.150	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.052	-0.031	8.930	-1.416	-1.416	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.020	0.002	10.781	2.159	2.159	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.011	-0.010	14.223	-0.447	-0.447	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.058	-0.009	14.484	-0.395	-0.395	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.861	0.903	17.400	14.168	14.168	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.092	0.056	19.786	0.676	0.676	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.036	-0.011	17.038	-0.593	-0.593	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.002	0.005	20.094	0.604	0.604	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.023	0.020	20.841	-0.456	-0.456	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.019	0.016	23.365	0.505	0.505	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.055	-0.026	26.629	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	213	SER	0	0.009	0.003	27.365	0.288	0.288	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.035	-0.005	24.796	-0.570	-0.570	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.055	-0.023	23.888	0.066	0.066	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.012	0.010	19.271	-0.244	-0.244	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.127	-0.055	16.335	-0.655	-0.655	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.840	-0.930	20.682	-12.615	-12.615	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.958	-0.964	23.467	-11.499	-11.499	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.045	-0.007	20.865	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.022	-0.001	12.019	-0.069	-0.069	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.066	0.029	11.536	-0.472	-0.472	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.045	-0.017	4.672	0.380	0.515	-0.001	-0.003	-0.132	0.000
216	A	225	VAL	0	0.009	0.014	7.955	-0.221	-0.221	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.790	-0.882	1.686	-142.125	-148.140	22.660	-10.069	-6.575	-0.112
218	A	227	THR	0	0.036	0.001	4.628	-0.296	-0.076	-0.001	-0.013	-0.207	0.000
219	A	228	GLY	0	0.031	0.040	2.484	8.450	9.080	0.865	-0.271	-1.223	-0.003
220	A	229	ALA	0	-0.069	-0.012	2.533	-4.365	-1.892	2.377	-1.720	-3.129	-0.024
221	A	230	SER	0	0.030	0.011	3.453	6.317	6.940	0.022	-0.058	-0.587	-0.001
222	A	231	TYR	0	-0.048	-0.021	5.728	3.616	3.616	0.000	0.000	0.000	0.000
223	A	232	ILE	0	-0.029	0.008	7.991	-3.767	-3.767	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.012	-0.009	7.902	1.028	1.028	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.091	0.039	10.221	-0.681	-0.681	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.030	0.018	12.165	0.131	0.131	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.005	-0.051	13.832	0.404	0.404	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.043	-0.016	15.718	0.605	0.605	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.019	-0.012	15.894	0.764	0.764	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.008	-0.005	13.809	0.542	0.542	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.928	-0.961	17.004	-13.076	-13.076	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.959	0.985	20.223	13.629	13.629	0.000	0.000	0.000	0.000
233	A	242	LEU	0	-0.001	-0.007	17.114	0.346	0.346	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.049	-0.025	16.098	0.460	0.460	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.981	-0.989	20.962	-10.390	-10.390	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.018	-0.005	24.008	0.432	0.432	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.061	-0.028	20.014	0.213	0.213	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.021	0.032	24.248	0.251	0.251	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.037	-0.011	20.039	0.187	0.187	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.911	0.965	20.963	11.403	11.403	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.983	0.980	16.474	13.322	13.322	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.783	0.896	14.253	14.563	14.563	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.039	-0.025	14.034	-0.186	-0.186	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.026	-0.004	10.183	-0.070	-0.070	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.775	-0.884	11.099	-16.702	-16.702	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.057	0.024	13.238	1.219	1.219	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.026	-0.015	15.619	-0.272	-0.272	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.086	0.043	18.087	0.328	0.328	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.864	0.937	21.095	9.468	9.468	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.072	0.052	17.415	0.068	0.068	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.013	-0.011	22.679	-0.295	-0.295	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.949	-0.991	25.226	-10.166	-10.166	0.000	0.000	0.000	0.000
253	A	262	GLY	0	-0.005	0.026	22.184	-0.148	-0.148	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.015	-0.019	22.829	-0.200	-0.200	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.091	-0.031	24.964	0.154	0.154	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.023	0.002	20.752	0.073	0.073	0.000	0.000	0.000	0.000
257	A	266	PRO	0	-0.010	0.003	24.505	0.009	0.009	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.852	-0.934	23.408	-12.800	-12.800	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.042	-0.028	18.154	0.121	0.121	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.012	0.005	19.867	-0.500	-0.500	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.015	0.002	14.796	-0.524	-0.524	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.051	0.041	18.305	-0.301	-0.301	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.024	0.006	14.709	-0.470	-0.470	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.039	-0.001	18.777	0.537	0.537	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.085	-0.052	21.271	0.528	0.528	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.914	0.975	21.753	13.029	13.029	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.860	-0.943	21.649	-14.470	-14.470	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.037	-0.016	17.852	0.142	0.142	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.017	-0.006	19.104	-0.473	-0.473	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.072	-0.027	15.258	-0.316	-0.316	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.024	0.003	20.039	0.518	0.518	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.079	0.021	20.491	-0.709	-0.709	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.037	-0.022	19.214	-0.470	-0.470	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.833	-0.902	17.598	-15.905	-15.905	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.039	-0.034	15.043	-1.336	-1.336	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.009	0.007	15.344	-0.263	-0.263	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.029	0.033	9.404	-0.050	-0.050	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.044	-0.044	15.169	0.411	0.411	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.891	-0.942	13.929	-14.260	-14.260	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.063	-0.052	18.621	0.736	0.736	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.093	0.058	22.114	-0.239	-0.239	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.044	-0.020	24.806	0.367	0.367	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.042	0.021	25.143	-0.249	-0.249	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.893	0.930	26.857	8.333	8.333	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.956	0.971	21.216	10.717	10.717	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.021	-0.002	19.298	0.110	0.110	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.023	0.020	11.885	0.227	0.227	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.043	0.020	14.732	0.068	0.068	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.020	-0.005	11.060	-0.713	-0.713	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.008	-0.018	12.056	-1.639	-1.639	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.012	0.002	6.950	2.019	2.019	0.000	0.000	0.000	0.000
292	A	302	ALA	0	0.023	0.007	11.715	-0.931	-0.931	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.004	-0.017	4.361	-2.088	-1.876	-0.001	-0.008	-0.204	0.000
294	A	304	ASP	-1	-0.816	-0.848	9.761	-19.120	-19.120	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.020	-0.009	5.049	0.193	0.193	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.019	0.009	5.941	1.398	1.398	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.022	0.046	7.778	-2.030	-2.030	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.020	-0.036	8.035	-0.121	-0.121	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.032	-0.014	5.129	1.189	1.189	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.013	0.005	7.960	-0.222	-0.222	0.000	0.000	0.000	0.000
301	A	311	PRO	0	0.001	-0.032	9.677	1.270	1.270	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.044	-0.030	8.398	0.743	0.743	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.048	0.033	9.955	-0.996	-0.996	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.029	-0.012	5.634	-2.172	-2.172	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.008	-0.010	7.741	2.470	2.470	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.079	0.037	6.767	-3.543	-3.543	0.000	0.000	0.000	0.000
307	A	317	ALA	0	-0.013	-0.022	7.400	4.336	4.336	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.041	-0.015	9.404	1.937	1.937	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.007	0.000	11.094	1.918	1.918	0.000	0.000	0.000	0.000
310	A	320	ILE	0	0.002	-0.012	8.628	1.447	1.447	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.870	0.939	9.778	24.055	24.055	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.855	0.955	14.720	16.562	16.562	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.029	-0.012	15.532	1.646	1.646	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.098	0.064	15.028	-1.696	-1.696	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.011	-0.022	11.561	-0.075	-0.075	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.866	-0.932	14.480	-17.636	-17.636	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.037	-0.031	9.425	-0.674	-0.674	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.760	-0.911	14.354	-15.624	-15.624	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.907	0.955	13.332	21.187	21.187	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.967	0.994	17.116	13.977	13.977	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.142	-0.079	20.576	1.206	1.206	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.007	0.010	15.849	-0.851	-0.851	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.907	0.962	17.241	15.510	15.510	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.026	0.008	11.419	-0.892	-0.892	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.006	-0.001	15.654	1.226	1.226	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.008	-0.006	12.468	-1.034	-1.034	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.059	0.025	17.758	1.149	1.149	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.033	-0.005	19.209	-0.898	-0.898	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.004	-0.003	18.229	0.329	0.329	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.018	0.015	20.382	-1.733	-1.733	0.000	0.000	0.000	0.000

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