FMO DATABASE

FMODB ID: JM9M9

Calculation Name: 3VYD-A-Xray83

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: VYD

PDB ID: 3VYD

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

Apendix: None

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	332
LigandResidueName	VYD
LigandFragmentNumber	332
LigandCharge	VYD=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5203940.891757
FMO2-HF: Nuclear repulsion	5072893.553744
FMO2-HF: Total energy	-131047.338013
FMO2-MP2: Total energy	-131425.761461

3D Structure

Snapshot

Ligand structure

VYD

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.
-385.515	-356.487	93.034	-40.341	-81.726	0.298

Interactive mode: IFIE and PIEDA for fragment #332(A:402:VYD )

Summations of interaction energy for fragment #332(A:402:VYD )

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.
-385.515	-356.487	93.034	-40.341	-81.726	-0.298

Interaction energy analysis for fragmet #332(A:402:VYD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.702 / q_NPA : 0.847

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	0.797	0.889	20.010	15.728	15.728	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.040	0.028	18.711	-0.599	-0.599	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.004	0.006	13.296	0.758	0.758	0.000	0.000	0.000	0.000
4	A	11	ILE	0	-0.003	-0.004	15.682	-0.719	-0.719	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.059	-0.003	10.772	-0.719	-0.719	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.014	0.002	12.037	1.399	1.399	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.031	-0.018	10.183	-3.170	-3.170	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.059	0.029	5.051	1.754	1.754	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.014	-0.014	6.637	-1.330	-1.330	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.807	-0.893	8.707	-20.943	-20.943	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.116	-0.051	3.882	-2.713	-2.530	0.000	-0.023	-0.160	0.000
12	A	19	GLN	0	0.033	0.028	2.387	-6.666	-5.157	2.309	-0.995	-2.824	-0.004
13	A	20	TYR	0	0.004	-0.001	5.176	3.035	3.137	-0.001	-0.004	-0.097	0.000
14	A	21	TYR	0	0.006	-0.005	7.747	-2.439	-2.439	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.084	0.044	9.454	1.909	1.909	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.974	-0.979	11.440	-17.512	-17.512	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.022	-0.009	11.816	-0.178	-0.178	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.029	-0.008	14.692	0.449	0.449	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.002	-0.006	13.533	-0.341	-0.341	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.030	0.008	18.060	0.413	0.413	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.085	-0.017	21.624	0.044	0.044	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.047	-0.001	25.121	0.329	0.329	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.004	-0.002	20.764	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.019	0.025	18.509	0.047	0.047	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.027	-0.023	16.855	-0.403	-0.403	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.020	-0.001	11.664	0.372	0.372	0.000	0.000	0.000	0.000
27	A	34	LYS	1	1.014	1.025	10.582	16.585	16.585	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.010	-0.001	7.344	-0.427	-0.427	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.046	0.025	3.404	-0.323	0.443	0.027	-0.105	-0.687	0.000
30	A	37	PHE	0	0.016	-0.003	5.483	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	38	ASP	-1	-0.679	-0.762	1.865	-144.794	-145.754	17.561	-8.278	-8.324	-0.103
32	A	39	THR	0	-0.004	0.005	4.548	-0.787	-0.527	-0.001	-0.021	-0.239	0.000
33	A	40	GLY	0	-0.016	-0.010	2.424	8.673	9.641	1.625	-1.223	-1.370	-0.004
34	A	41	SER	0	-0.081	-0.097	2.002	-12.150	-8.047	10.653	-5.897	-8.859	-0.056
35	A	42	SER	0	0.017	-0.010	2.972	3.481	2.218	0.117	1.798	-0.651	-0.001
36	A	43	ASN	0	-0.015	-0.002	5.042	2.821	3.003	-0.001	-0.002	-0.180	0.000
37	A	44	VAL	0	0.053	0.031	6.966	-2.897	-2.897	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.050	-0.023	3.270	3.093	3.760	0.023	-0.091	-0.598	0.001
39	A	46	VAL	0	0.050	0.038	8.269	-1.549	-1.549	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.012	0.021	9.025	0.712	0.712	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.026	0.006	11.344	0.590	0.590	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.037	0.019	14.975	0.162	0.162	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.920	0.962	17.982	12.533	12.533	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.044	-0.003	10.196	-0.440	-0.440	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.015	0.018	16.428	0.424	0.424	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.900	0.920	16.392	11.402	11.402	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.010	0.004	17.579	0.061	0.061	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.048	-0.010	12.031	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.013	-0.015	12.332	-0.136	-0.136	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.063	0.018	8.203	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.072	-0.026	12.515	0.097	0.097	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.047	-0.030	10.660	0.512	0.512	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.016	0.033	6.741	0.016	0.016	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.852	0.936	11.904	15.047	15.047	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.053	-0.033	13.193	-0.566	-0.566	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.050	-0.020	14.979	0.427	0.427	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.844	-0.939	16.743	-10.961	-10.961	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.021	-0.015	20.330	0.193	0.193	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.082	-0.035	21.812	0.252	0.252	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.913	-0.941	23.532	-10.082	-10.082	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.090	-0.056	22.401	0.032	0.032	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.067	-0.040	24.547	0.181	0.181	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.069	-0.071	23.580	0.344	0.344	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.020	0.000	20.218	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.875	0.936	21.906	11.490	11.490	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.028	0.018	20.762	-0.547	-0.547	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.856	0.909	16.748	12.987	12.987	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.028	0.016	17.551	0.464	0.464	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.031	0.001	13.586	0.015	0.015	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.854	-0.930	13.353	-13.702	-13.702	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.064	-0.032	7.027	-0.583	-0.583	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.024	-0.018	6.612	0.671	0.671	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.037	-0.002	3.478	-1.425	-0.810	0.028	-0.119	-0.523	0.000
74	A	82	ARG	1	0.950	0.976	2.796	19.241	19.952	0.089	-0.206	-0.594	0.000
75	A	83	TYR	0	0.070	0.028	1.913	-12.785	-6.398	15.087	-6.207	-15.267	-0.003
76	A	84	SER	0	-0.006	-0.015	1.774	-4.870	-10.807	11.756	-1.005	-4.813	0.023
77	A	85	THR	0	0.028	0.008	2.336	-7.451	-5.911	3.473	-1.563	-3.450	0.004
78	A	86	GLY	0	-0.003	0.006	4.387	3.042	3.454	0.001	-0.049	-0.364	0.000
79	A	87	THR	0	-0.045	-0.031	5.245	-2.274	-2.109	-0.001	-0.005	-0.160	0.000
80	A	88	VAL	0	0.015	0.026	5.612	1.097	1.097	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.016	-0.011	8.110	-0.956	-0.956	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.062	0.048	10.574	0.225	0.225	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.015	0.018	13.160	0.247	0.247	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.029	-0.011	10.366	-0.582	-0.582	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.035	-0.035	14.016	1.241	1.241	0.000	0.000	0.000	0.000
86	A	94	GLN	0	0.022	0.002	16.091	-0.935	-0.935	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.681	-0.792	18.607	-12.113	-12.113	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.025	-0.016	19.953	-0.541	-0.541	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.041	0.014	14.269	-0.187	-0.187	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.060	-0.015	18.007	0.186	0.186	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.065	0.017	14.161	-0.674	-0.674	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.061	0.029	16.708	0.199	0.199	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.038	-0.021	18.720	0.531	0.531	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.021	0.008	19.633	0.741	0.741	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.012	-0.016	19.990	-0.707	-0.707	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.036	0.026	17.828	0.374	0.374	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.050	-0.015	19.777	0.060	0.060	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.002	-0.011	12.788	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.028	0.000	13.629	0.888	0.888	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.022	-0.015	11.810	-1.346	-1.346	0.000	0.000	0.000	0.000
101	A	109	GLY	0	-0.003	-0.016	10.737	1.148	1.148	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.763	-0.873	11.719	-14.358	-14.358	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.020	-0.013	8.446	0.491	0.491	0.000	0.000	0.000	0.000
104	A	112	THR	0	0.007	-0.033	11.795	0.448	0.448	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.939	-0.972	12.468	-12.933	-12.933	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.008	-0.003	6.079	-0.831	-0.831	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.007	0.000	7.841	0.483	0.483	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.001	0.012	7.195	-0.198	-0.198	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.003	0.026	6.857	-0.567	-0.567	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.046	-0.010	2.741	-1.800	-0.964	2.675	-0.824	-2.688	0.006
111	A	119	PHE	0	0.070	0.011	2.904	-5.224	-2.455	2.295	-1.086	-3.978	-0.004
112	A	120	MET	0	-0.013	0.012	4.459	-0.836	-0.773	0.003	0.049	-0.116	0.000
113	A	121	LEU	0	-0.097	-0.061	3.171	0.118	0.698	0.028	-0.083	-0.525	0.000
114	A	122	ALA	0	-0.065	-0.009	2.766	-6.111	-3.869	0.518	-0.867	-1.894	-0.004
115	A	123	GLU	-1	-0.915	-0.966	3.534	-16.812	-16.597	0.037	0.027	-0.279	0.000
116	A	124	PHE	0	-0.082	-0.030	2.485	-4.403	-0.838	2.350	-1.183	-4.733	-0.002
117	A	125	ASP	-1	-0.777	-0.911	7.405	-17.177	-17.177	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.005	-0.016	6.231	0.989	0.989	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.076	-0.024	2.733	-3.949	-2.840	0.821	-0.289	-1.641	-0.001
120	A	128	VAL	0	0.017	0.006	5.326	3.805	3.909	-0.001	-0.006	-0.098	0.000
121	A	129	GLY	0	-0.020	-0.014	6.426	-3.271	-3.271	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.042	-0.024	6.726	5.765	5.765	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.034	0.016	6.681	1.903	1.903	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.026	-0.008	7.711	3.754	3.754	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.034	0.026	7.066	-1.943	-1.943	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.926	-0.976	8.411	-21.510	-21.510	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.025	-0.020	2.967	-1.127	-0.282	0.108	-0.236	-0.716	-0.001
128	A	136	ALA	0	-0.008	0.023	3.150	-4.081	-2.983	0.086	-0.542	-0.641	-0.005
129	A	137	ILE	0	-0.002	0.000	2.175	2.356	1.923	2.301	-0.364	-1.504	-0.003
130	A	138	GLY	0	0.037	0.007	5.464	0.529	0.529	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.871	0.930	8.742	18.871	18.871	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.009	0.003	9.382	0.686	0.686	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.000	0.005	10.159	-1.189	-1.189	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.040	0.031	8.819	0.136	0.136	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.069	0.026	10.969	1.318	1.318	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.021	0.019	12.814	1.028	1.028	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.819	-0.915	12.724	-20.146	-20.146	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.011	-0.016	15.255	1.861	1.861	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.002	-0.002	16.659	0.957	0.957	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.023	-0.014	17.889	1.058	1.058	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.083	-0.041	18.957	0.950	0.950	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.068	-0.034	21.343	0.363	0.363	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.023	0.004	23.547	0.525	0.525	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.017	-0.016	23.973	0.461	0.461	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.059	-0.020	19.465	0.121	0.121	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.908	0.965	23.915	13.092	13.092	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.890	-0.951	22.371	-13.708	-13.708	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.879	-0.955	18.617	-17.969	-17.969	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.019	0.018	17.162	-0.835	-0.835	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.008	0.008	10.614	0.780	0.780	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.002	-0.018	14.759	-0.968	-0.968	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.027	-0.017	8.725	-0.141	-0.141	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.026	0.016	13.657	0.271	0.271	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.042	-0.070	7.110	0.657	0.657	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.059	0.041	13.902	0.548	0.548	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.942	0.968	13.661	15.480	15.480	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.723	-0.865	14.138	-16.829	-16.829	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.089	-0.020	12.220	0.304	0.304	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.801	-0.901	13.195	-14.397	-14.397	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.068	-0.033	15.638	0.887	0.887	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.055	-0.032	17.466	0.837	0.837	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.137	-0.078	19.863	1.051	1.051	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.058	-0.036	18.231	0.501	0.501	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.026	0.004	18.240	0.014	0.014	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.051	0.018	14.610	-0.199	-0.199	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.044	-0.016	14.027	-1.182	-1.182	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.085	-0.065	15.021	0.605	0.605	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.029	0.037	10.705	-0.693	-0.693	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.046	-0.010	15.146	1.407	1.407	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.013	-0.011	14.750	-0.718	-0.718	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.021	-0.020	17.951	1.121	1.121	0.000	0.000	0.000	0.000
172	A	180	GLY	0	-0.005	-0.008	19.386	1.116	1.116	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.025	0.029	19.172	-0.978	-0.978	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.806	-0.894	20.801	-13.489	-13.489	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.007	-0.041	22.617	-0.284	-0.284	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.075	-0.033	24.899	0.488	0.488	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.019	-0.008	20.206	0.058	0.058	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.026	0.039	20.733	-0.395	-0.395	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.939	-0.967	22.585	-11.803	-11.803	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.024	-0.018	24.387	-0.391	-0.391	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.062	-0.032	25.814	0.091	0.091	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.048	0.029	18.194	-0.273	-0.273	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.055	-0.034	20.843	1.363	1.363	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.028	-0.004	19.121	-0.386	-0.386	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.011	0.005	16.283	0.834	0.834	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.008	0.004	17.398	-0.636	-0.636	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.021	-0.009	12.277	-0.303	-0.303	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.060	-0.020	14.002	1.203	1.203	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.899	0.957	9.963	25.450	25.450	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.053	0.025	13.252	-1.296	-1.296	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.031	0.006	10.190	0.439	0.439	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.027	-0.036	6.463	-2.365	-2.365	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.016	0.031	7.790	3.932	3.932	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.031	-0.023	8.736	-1.442	-1.442	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.025	0.006	10.558	2.361	2.361	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.008	-0.021	14.022	-0.678	-0.678	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.041	-0.003	14.511	-0.195	-0.195	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.869	0.931	17.245	14.339	14.339	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.101	0.036	20.142	0.546	0.546	0.000	0.000	0.000	0.000
200	A	208	VAL	0	0.005	0.013	17.051	-0.655	-0.655	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.017	0.008	20.106	0.408	0.408	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.023	0.009	21.114	-0.477	-0.477	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.015	0.014	23.579	0.569	0.569	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.065	-0.023	26.763	-0.123	-0.123	0.000	0.000	0.000	0.000
205	A	213	SER	0	0.020	-0.021	28.497	-0.103	-0.103	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.006	-0.025	25.338	-0.490	-0.490	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.038	0.001	23.207	0.006	0.006	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.005	0.019	18.955	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	217	CYS	0	-0.119	-0.040	18.897	-0.674	-0.674	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.831	-0.907	21.009	-12.893	-12.893	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.995	-0.971	22.987	-12.167	-12.167	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.033	0.003	20.731	0.101	0.101	0.000	0.000	0.000	0.000
213	A	221	CYS	0	-0.100	-0.050	15.653	-0.412	-0.412	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.008	0.009	12.165	0.041	0.041	0.000	0.000	0.000	0.000
215	A	223	ALA	0	0.064	0.027	11.094	-0.440	-0.440	0.000	0.000	0.000	0.000
216	A	224	LEU	0	-0.043	-0.034	4.853	1.119	1.119	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.010	0.021	7.574	-0.289	-0.289	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.809	-0.905	1.838	-138.233	-138.193	13.848	-7.633	-6.255	-0.097
219	A	227	THR	0	0.028	0.000	4.602	-1.543	-1.292	-0.001	-0.015	-0.236	0.000
220	A	228	GLY	0	0.034	0.062	2.542	9.003	9.671	0.662	-0.175	-1.155	-0.001
221	A	229	ALA	0	-0.057	-0.021	2.362	-13.151	-9.564	4.501	-2.825	-5.264	-0.040
222	A	230	SER	0	-0.011	-0.019	3.261	5.435	6.435	0.059	-0.293	-0.766	-0.003
223	A	231	TYR	0	-0.033	-0.014	5.581	3.547	3.547	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.022	0.011	7.694	-3.873	-3.873	0.000	0.000	0.000	0.000
225	A	233	SER	0	0.016	0.000	7.635	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.044	0.029	9.564	-0.573	-0.573	0.000	0.000	0.000	0.000
227	A	235	SER	0	0.033	0.025	12.003	0.081	0.081	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.020	-0.051	13.568	0.240	0.240	0.000	0.000	0.000	0.000
229	A	237	SER	0	0.004	0.005	15.676	0.668	0.668	0.000	0.000	0.000	0.000
230	A	238	SER	0	-0.034	-0.034	15.877	0.969	0.969	0.000	0.000	0.000	0.000
231	A	239	ILE	0	-0.003	0.005	13.583	0.486	0.486	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.956	-0.977	17.005	-13.585	-13.585	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.923	0.970	20.134	14.426	14.426	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.006	0.010	16.840	0.374	0.374	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.020	-0.014	16.014	0.682	0.682	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.943	-0.964	20.772	-10.702	-10.702	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.008	0.014	23.991	0.460	0.460	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.058	-0.034	20.049	0.057	0.057	0.000	0.000	0.000	0.000
239	A	247	GLY	0	-0.038	-0.007	23.872	0.172	0.172	0.000	0.000	0.000	0.000
240	A	248	ALA	0	-0.008	0.006	19.598	0.125	0.125	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.920	0.955	20.841	11.876	11.876	0.000	0.000	0.000	0.000
242	A	250	LYS	1	0.982	0.982	17.191	14.146	14.146	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.764	0.894	14.365	15.120	15.120	0.000	0.000	0.000	0.000
244	A	252	LEU	0	-0.055	-0.033	14.338	-0.176	-0.176	0.000	0.000	0.000	0.000
245	A	253	PHE	0	0.036	0.007	10.425	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.795	-0.885	11.117	-18.109	-18.109	0.000	0.000	0.000	0.000
247	A	255	TYR	0	0.059	0.022	12.954	1.193	1.193	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.024	-0.012	15.207	-0.272	-0.272	0.000	0.000	0.000	0.000
249	A	257	VAL	0	0.073	0.039	17.753	0.281	0.281	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.885	0.955	20.782	10.010	10.010	0.000	0.000	0.000	0.000
251	A	296	CYS	0	0.046	0.032	17.152	-0.088	-0.088	0.000	0.000	0.000	0.000
252	A	260	ASN	0	0.002	0.010	22.329	-0.098	-0.098	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.898	-0.973	24.421	-10.735	-10.735	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.038	0.052	21.652	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	263	PRO	0	0.009	-0.014	22.272	-0.217	-0.217	0.000	0.000	0.000	0.000
256	A	264	THR	0	-0.111	-0.062	24.491	0.185	0.185	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.025	0.006	20.352	0.113	0.113	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.008	0.004	24.136	0.055	0.055	0.000	0.000	0.000	0.000
259	A	267	ASP	-1	-0.860	-0.944	23.400	-13.265	-13.265	0.000	0.000	0.000	0.000
260	A	268	ILE	0	-0.036	-0.019	18.060	0.145	0.145	0.000	0.000	0.000	0.000
261	A	269	SER	0	0.013	0.031	19.964	-0.575	-0.575	0.000	0.000	0.000	0.000
262	A	270	PHE	0	0.045	0.020	14.833	-0.657	-0.657	0.000	0.000	0.000	0.000
263	A	271	HIS	0	0.030	0.010	18.371	0.121	0.121	0.000	0.000	0.000	0.000
264	A	272	LEU	0	-0.003	-0.009	14.911	-0.464	-0.464	0.000	0.000	0.000	0.000
265	A	273	GLY	0	-0.008	-0.015	18.739	0.389	0.389	0.000	0.000	0.000	0.000
266	A	274	GLY	0	-0.043	-0.021	21.320	0.433	0.433	0.000	0.000	0.000	0.000
267	A	275	LYS	1	0.911	0.961	21.909	13.422	13.422	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.849	-0.938	21.746	-14.871	-14.871	0.000	0.000	0.000	0.000
269	A	277	TYR	0	-0.038	-0.013	17.968	0.311	0.311	0.000	0.000	0.000	0.000
270	A	278	THR	0	0.000	-0.026	19.240	-0.508	-0.508	0.000	0.000	0.000	0.000
271	A	279	LEU	0	-0.083	-0.039	15.412	-0.268	-0.268	0.000	0.000	0.000	0.000
272	A	280	THR	0	0.028	0.006	20.169	0.509	0.509	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.094	0.049	19.938	-0.780	-0.780	0.000	0.000	0.000	0.000
274	A	282	ALA	0	-0.051	-0.030	18.769	-0.570	-0.570	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.822	-0.914	17.407	-16.607	-16.607	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.033	-0.030	14.596	-1.370	-1.370	0.000	0.000	0.000	0.000
277	A	285	VAL	0	-0.063	-0.024	14.586	-0.476	-0.476	0.000	0.000	0.000	0.000
278	A	286	PHE	0	0.015	0.023	9.023	-0.348	-0.348	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.040	-0.034	14.837	0.388	0.388	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.872	-0.934	13.691	-15.424	-15.424	0.000	0.000	0.000	0.000
281	A	289	SER	0	-0.069	-0.068	18.534	0.702	0.702	0.000	0.000	0.000	0.000
282	A	290	TYR	0	0.063	0.035	21.935	-0.140	-0.140	0.000	0.000	0.000	0.000
283	A	291	SER	0	-0.046	-0.014	24.680	0.314	0.314	0.000	0.000	0.000	0.000
284	A	292	SER	0	0.122	0.051	25.047	-0.261	-0.261	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.816	0.900	26.462	8.338	8.338	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.985	0.981	21.341	10.372	10.372	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.031	0.001	18.990	0.154	0.154	0.000	0.000	0.000	0.000
288	A	297	THR	0	0.018	0.008	11.357	-0.181	-0.181	0.000	0.000	0.000	0.000
289	A	298	LEU	0	0.045	0.010	13.982	0.070	0.070	0.000	0.000	0.000	0.000
290	A	299	ALA	0	0.012	0.020	10.469	-0.996	-0.996	0.000	0.000	0.000	0.000
291	A	300	ILE	0	-0.010	-0.021	11.373	-2.037	-2.037	0.000	0.000	0.000	0.000
292	A	301	HIS	0	0.029	0.020	8.107	1.684	1.684	0.000	0.000	0.000	0.000
293	A	302	ALA	0	-0.001	-0.004	11.589	-0.244	-0.244	0.000	0.000	0.000	0.000
294	A	303	MET	0	-0.031	-0.034	6.390	-1.788	-1.788	0.000	0.000	0.000	0.000
295	A	304	ASP	-1	-0.822	-0.860	10.005	-19.898	-19.898	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.036	-0.005	5.094	-0.228	-0.228	0.000	0.000	0.000	0.000
297	A	306	PRO	0	0.048	0.017	5.963	1.333	1.333	0.000	0.000	0.000	0.000
298	A	307	PRO	0	0.017	0.047	7.981	-1.997	-1.997	0.000	0.000	0.000	0.000
299	A	308	PRO	0	-0.013	-0.030	7.668	0.093	0.093	0.000	0.000	0.000	0.000
300	A	309	THR	0	-0.043	-0.025	4.790	1.131	1.210	-0.001	-0.001	-0.077	0.000
301	A	310	GLY	0	0.000	0.007	7.789	-0.325	-0.325	0.000	0.000	0.000	0.000
302	A	311	PRO	0	0.007	-0.026	9.731	1.311	1.311	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.048	-0.042	8.195	0.467	0.467	0.000	0.000	0.000	0.000
304	A	313	TRP	0	0.043	0.023	9.718	-1.348	-1.348	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.017	0.005	5.759	-2.066	-2.066	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.011	-0.010	7.830	2.848	2.848	0.000	0.000	0.000	0.000
307	A	316	GLY	0	0.092	0.052	6.811	-3.638	-3.638	0.000	0.000	0.000	0.000
308	A	317	ALA	0	-0.010	-0.028	7.259	5.045	5.045	0.000	0.000	0.000	0.000
309	A	318	THR	0	-0.045	-0.031	9.248	2.129	2.129	0.000	0.000	0.000	0.000
310	A	319	PHE	0	-0.010	0.002	11.242	2.234	2.234	0.000	0.000	0.000	0.000
311	A	320	ILE	0	-0.005	-0.010	8.479	1.465	1.465	0.000	0.000	0.000	0.000
312	A	321	ARG	1	0.878	0.957	9.334	25.606	25.606	0.000	0.000	0.000	0.000
313	A	322	LYS	1	0.860	0.965	14.682	17.353	17.353	0.000	0.000	0.000	0.000
314	A	323	PHE	0	-0.048	-0.026	15.594	1.868	1.868	0.000	0.000	0.000	0.000
315	A	324	TYR	0	0.109	0.062	15.030	-1.738	-1.738	0.000	0.000	0.000	0.000
316	A	325	THR	0	-0.006	-0.013	11.351	0.013	0.013	0.000	0.000	0.000	0.000
317	A	326	GLU	-1	-0.909	-0.948	14.434	-17.662	-17.662	0.000	0.000	0.000	0.000
318	A	327	PHE	0	-0.021	-0.028	9.214	-0.645	-0.645	0.000	0.000	0.000	0.000
319	A	328	ASP	-1	-0.798	-0.940	14.090	-15.835	-15.835	0.000	0.000	0.000	0.000
320	A	329	ARG	1	0.885	0.941	12.472	20.719	20.719	0.000	0.000	0.000	0.000
321	A	330	ARG	1	0.920	0.985	17.054	14.041	14.041	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.055	-0.030	20.294	0.789	0.789	0.000	0.000	0.000	0.000
323	A	332	ASN	0	-0.037	-0.006	16.266	-0.524	-0.524	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.915	0.954	16.909	15.821	15.821	0.000	0.000	0.000	0.000
325	A	334	ILE	0	0.020	0.012	11.235	-0.802	-0.802	0.000	0.000	0.000	0.000
326	A	335	GLY	0	-0.022	-0.003	15.386	1.067	1.067	0.000	0.000	0.000	0.000
327	A	336	PHE	0	-0.019	-0.014	12.420	-1.192	-1.192	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.012	0.000	17.648	1.155	1.155	0.000	0.000	0.000	0.000
329	A	338	LEU	0	-0.024	-0.006	19.100	-0.955	-0.955	0.000	0.000	0.000	0.000
330	A	339	ALA	0	0.000	-0.009	18.115	0.442	0.442	0.000	0.000	0.000	0.000
331	A	340	ARG	0	-0.002	0.003	20.268	-2.052	-2.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #332(A:402:VYD )