FMO DATABASE

FMODB ID: PLLQ9

Calculation Name: 2BKT-A-Xray3

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 1-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-6-(1,2,,3,4-tetrahydro-quinolin-7-yloxymethyl)-piperazin-2-one

ligand 3-letter code: RPF

PDB ID: 2BKT

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2018-02-20

Reference:

DOI:

Apendix: None

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
LigandResidueName	RPF
LigandFragmentNumber	331
LigandCharge	RPF=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5308483.248829
FMO2-HF: Nuclear repulsion	5177460.86001
FMO2-HF: Total energy	-131022.388819
FMO2-MP2: Total energy	-131402.52729

3D Structure

Snapshot

Ligand structure

RPF

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.
-357.733	-334.237	146.474	-45.333	-124.639	0.303

Interactive mode: IFIE and PIEDA for fragment #331(A:567:RPF)

Summations of interaction energy for fragment #331(A:567:RPF)

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.
-357.733	-334.237	146.474	-45.333	-124.639	-0.303

Interaction energy analysis for fragmet #331(A:567:RPF)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.696 / q_NPA : 0.890

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	3	SER	1	0.792	0.888	19.407	15.189	15.189	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.043	0.026	17.941	-0.376	-0.376	0.000	0.000	0.000	0.000
3	A	5	VAL	0	-0.009	0.004	13.059	0.817	0.817	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.019	0.011	15.328	-0.693	-0.693	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.041	-0.018	10.119	-0.810	-0.810	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.030	-0.016	10.596	1.711	1.711	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.043	-0.040	9.854	-2.953	-2.953	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.044	0.028	5.185	1.866	1.866	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.044	0.005	7.032	-1.636	-1.636	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.808	-0.876	8.458	-21.046	-21.046	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.079	-0.038	4.334	-2.595	-2.445	-0.001	-0.012	-0.138	0.000
12	A	14	GLN	0	-0.013	0.006	2.256	-9.248	-7.668	4.987	-1.833	-4.734	-0.009
13	A	15	TYR	0	-0.008	-0.028	4.989	2.419	2.566	-0.001	-0.016	-0.131	0.000
14	A	16	TYR	0	0.016	-0.002	6.394	-2.473	-2.473	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.032	-0.005	8.531	1.967	1.967	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.960	-0.970	9.309	-16.945	-16.945	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.037	-0.006	8.358	0.294	0.294	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.013	-0.002	11.899	0.304	0.304	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.006	0.003	8.845	-0.151	-0.151	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.045	0.030	13.417	0.328	0.328	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.088	-0.036	16.361	0.071	0.071	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.028	-0.018	18.988	0.328	0.328	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.010	-0.006	16.712	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.003	0.000	12.477	-0.319	-0.319	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.026	-0.012	12.287	-0.427	-0.427	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.031	-0.010	6.879	0.141	0.141	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.985	1.009	7.467	18.381	18.381	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.004	-0.006	4.808	-1.274	-1.274	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.066	0.052	3.302	-0.712	1.297	0.112	-0.556	-1.566	0.003
30	A	32	PHE	0	-0.030	-0.013	5.566	-1.506	-1.506	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.642	-0.799	2.406	-122.668	-113.771	6.284	-6.354	-8.826	-0.078
32	A	34	THR	0	-0.034	0.011	4.124	0.060	0.440	0.000	-0.038	-0.342	0.000
33	A	35	GLY	0	-0.005	-0.028	2.064	6.536	5.954	3.099	-1.226	-1.290	-0.006
34	A	36	SER	0	-0.085	-0.063	2.491	8.344	11.523	3.293	-1.148	-5.324	-0.006
35	A	37	SER	0	0.004	-0.021	4.028	0.020	0.344	0.007	-0.119	-0.212	0.000
36	A	38	ASN	0	0.000	0.001	5.095	2.861	2.861	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.038	0.033	5.246	-3.253	-3.253	0.000	0.000	0.000	0.000
38	A	40	TRP	0	0.014	-0.016	2.393	-6.588	-1.890	5.063	-2.123	-7.638	-0.014
39	A	41	VAL	0	0.020	0.023	3.245	-3.619	-2.016	0.129	-0.629	-1.102	-0.005
40	A	42	PRO	0	-0.001	0.041	2.153	-0.341	0.833	3.375	-1.049	-3.500	0.007
41	A	43	SER	0	0.012	-0.057	3.825	0.077	0.309	0.009	-0.043	-0.197	0.000
42	A	44	SER	0	0.016	0.016	7.490	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.909	0.937	10.196	11.857	11.857	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.060	-0.024	3.524	-2.888	-1.891	0.018	-0.358	-0.657	-0.002
45	A	47	SER	0	-0.004	0.020	8.875	0.289	0.289	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.953	0.964	9.547	12.689	12.689	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.015	-0.013	10.996	-0.125	-0.125	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.048	-0.069	7.260	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.042	0.014	7.330	-0.466	-0.466	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.017	-0.011	3.551	-0.984	-0.314	0.035	-0.296	-0.409	0.003
51	A	54	VAL	0	-0.077	-0.023	5.205	0.446	0.476	-0.001	-0.002	-0.028	0.000
52	A	55	TYR	0	-0.077	-0.046	6.990	1.060	1.060	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.029	0.032	2.101	-2.820	-1.862	3.545	-1.099	-3.404	-0.005
54	A	57	LYS	1	0.871	0.953	5.407	16.830	16.830	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.017	-0.011	5.451	-0.548	-0.548	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.023	-0.017	7.473	0.456	0.456	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.862	-0.924	9.569	-11.592	-11.592	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.069	0.026	12.835	0.224	0.224	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.201	-0.112	14.723	0.418	0.418	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.845	-0.915	15.924	-10.896	-10.896	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.141	-0.072	16.407	0.161	0.161	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.006	-0.017	18.322	0.119	0.119	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.113	-0.059	18.353	0.356	0.356	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.010	0.025	14.761	0.037	0.037	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.844	0.923	17.288	11.119	11.119	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.033	0.008	16.529	-0.407	-0.407	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.009	0.002	14.385	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.015	-0.015	14.257	0.488	0.488	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.028	-0.009	12.777	0.128	0.128	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.834	-0.927	9.682	-15.653	-15.653	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.063	-0.015	6.926	-0.331	-0.331	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.014	-0.012	6.988	0.206	0.206	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.025	-0.012	2.657	-1.725	-0.275	0.370	-0.277	-1.543	0.000
74	A	77	ARG	1	0.970	0.972	5.401	17.995	17.995	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.019	0.007	2.672	-2.019	1.003	1.464	-0.770	-3.716	-0.007
76	A	79	SER	0	-0.011	-0.015	5.726	-0.954	-0.954	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.009	0.008	5.976	-0.237	-0.237	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.011	-0.010	8.132	1.348	1.348	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.081	-0.035	7.007	-1.598	-1.598	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.010	0.018	1.979	1.928	-1.348	7.702	-1.131	-3.295	-0.002
81	A	84	SER	0	-0.042	-0.030	4.721	-0.778	-0.675	-0.001	-0.006	-0.096	0.000
82	A	85	GLY	0	0.127	0.050	6.140	0.285	0.285	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.077	-0.001	6.965	0.204	0.204	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.024	-0.017	9.091	-0.517	-0.517	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.061	-0.041	10.892	1.194	1.194	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.021	0.018	12.515	-1.044	-1.044	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.679	-0.805	14.259	-12.319	-12.319	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.032	-0.006	15.539	-0.543	-0.543	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.033	0.006	10.527	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.037	-0.036	14.586	0.306	0.306	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.035	0.000	12.914	-0.848	-0.848	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.052	0.032	15.221	0.353	0.353	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.041	-0.034	17.704	0.379	0.379	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.012	0.007	18.614	0.634	0.634	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.002	0.020	18.056	-0.491	-0.491	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.016	0.007	16.808	0.399	0.399	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.044	0.008	16.869	-0.169	-0.169	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.024	0.013	11.697	0.380	0.380	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.024	-0.008	12.909	0.535	0.535	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.029	-0.032	7.881	-1.258	-1.258	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.064	0.019	5.869	1.211	1.211	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.744	-0.810	6.186	-14.987	-14.987	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.030	-0.027	2.187	-0.134	-2.386	8.153	-1.551	-4.350	0.004
104	A	107	THR	0	0.011	-0.019	5.238	-0.158	-0.055	-0.001	-0.008	-0.094	0.000
105	A	108	GLU	-1	-0.869	-0.890	6.442	-13.478	-13.478	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.008	0.006	1.983	-3.364	-2.387	6.709	-1.710	-5.976	0.018
107	A	110	PRO	0	-0.031	0.009	4.985	0.666	0.666	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.045	0.018	6.586	-0.443	-0.443	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.016	0.038	6.418	-1.064	-1.064	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.043	-0.008	2.381	-0.433	0.709	1.022	-0.353	-1.811	0.003
111	A	114	PHE	0	0.065	0.007	2.166	-13.656	-5.230	9.020	-4.098	-13.348	0.018
112	A	115	MET	0	-0.036	-0.024	2.920	-3.981	-2.570	0.403	-0.302	-1.512	-0.004
113	A	116	LEU	0	-0.054	-0.027	3.362	0.291	0.744	0.011	-0.056	-0.408	0.000
114	A	117	ALA	0	-0.043	-0.002	2.165	-2.829	-2.254	6.355	-2.425	-4.505	-0.008
115	A	118	GLU	-1	-0.868	-0.935	3.006	-16.636	-18.744	0.241	2.470	-0.603	-0.002
116	A	119	PHE	0	-0.117	-0.072	1.955	-1.176	-4.645	17.206	-3.389	-10.348	-0.010
117	A	120	ASP	-1	-0.753	-0.901	3.176	-25.878	-23.794	0.364	-0.795	-1.653	-0.001
118	A	121	GLY	0	0.029	-0.023	2.128	2.462	2.566	7.232	-1.808	-5.529	-0.014
119	A	122	VAL	0	-0.077	-0.022	2.164	-0.613	-5.530	13.175	0.812	-9.070	-0.006
120	A	123	VAL	0	-0.002	0.015	3.768	3.213	3.596	0.012	-0.040	-0.355	0.000
121	A	124	GLY	0	0.008	-0.008	5.174	-2.996	-2.996	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.059	-0.050	5.955	5.013	5.013	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.002	0.004	6.969	2.514	2.514	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.017	-0.001	7.833	2.921	2.921	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.054	0.042	10.287	-1.373	-1.373	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.960	-0.975	12.712	-18.409	-18.409	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.067	-0.046	7.297	-1.779	-1.779	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.002	0.026	8.393	-1.549	-1.549	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.061	0.037	5.893	2.121	2.121	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.023	-0.015	9.360	0.231	0.231	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.866	0.927	12.154	15.528	15.528	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.002	-0.011	10.703	0.663	0.663	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.014	-0.005	12.394	-1.081	-1.081	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.006	0.021	10.658	0.114	0.114	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.095	0.038	10.315	1.260	1.260	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.017	-0.002	12.428	1.214	1.214	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.747	-0.843	14.158	-19.243	-19.243	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.012	-0.028	15.213	1.921	1.921	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.060	-0.022	15.981	0.916	0.916	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.041	-0.006	17.120	0.902	0.902	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.044	-0.026	19.950	0.911	0.911	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.084	-0.058	21.347	0.717	0.717	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.019	0.000	23.643	0.479	0.479	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.018	-0.005	23.115	0.434	0.434	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.029	-0.021	18.565	0.324	0.324	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.866	0.927	23.185	11.868	11.868	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.803	-0.884	21.942	-13.729	-13.729	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.859	-0.928	18.464	-17.116	-17.116	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.019	-0.008	16.945	-0.539	-0.539	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.008	-0.001	10.284	0.674	0.674	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.005	-0.023	14.518	-0.842	-0.842	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.045	-0.034	8.223	-0.384	-0.384	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.014	-0.025	13.084	0.363	0.363	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.031	-0.044	6.798	0.744	0.744	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.069	0.041	12.747	0.311	0.311	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.904	0.990	13.556	14.822	14.822	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.802	-0.911	12.577	-16.756	-16.756	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.041	-0.046	14.888	0.713	0.713	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.883	-0.932	17.670	-12.364	-12.364	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.111	-0.046	17.832	0.944	0.944	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.032	-0.012	19.594	0.534	0.534	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.006	-0.008	19.359	-0.535	-0.535	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.075	-0.025	20.683	0.156	0.156	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.022	-0.011	17.540	0.042	0.042	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.040	0.033	13.921	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.051	0.000	13.546	-1.086	-1.086	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.035	-0.027	14.594	0.590	0.590	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.011	0.033	10.281	-1.012	-1.012	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.022	-0.020	14.390	1.402	1.402	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.024	0.018	14.503	-0.439	-0.439	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.042	-0.027	17.473	0.990	0.990	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.026	0.018	19.697	0.893	0.893	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.020	-0.023	19.170	-0.816	-0.816	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.795	-0.880	20.624	-13.130	-13.130	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.007	-0.009	22.306	-0.279	-0.279	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.046	-0.002	24.289	0.415	0.415	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.040	-0.038	19.665	0.157	0.157	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.008	-0.004	20.369	-0.619	-0.619	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.861	-0.903	22.163	-11.592	-11.592	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.008	0.000	24.151	-0.447	-0.447	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.039	-0.037	25.553	0.385	0.385	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.015	0.015	18.006	-0.279	-0.279	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.066	-0.019	21.231	1.063	1.063	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.035	-0.027	19.468	-0.681	-0.681	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.018	0.004	16.714	0.702	0.702	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.017	-0.016	17.419	-0.403	-0.403	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.019	0.008	12.711	-0.474	-0.474	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.015	-0.005	15.469	0.469	0.469	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.885	0.960	12.266	22.590	22.590	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.027	-0.005	12.800	-1.581	-1.581	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.015	0.011	12.537	0.662	0.662	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.007	-0.011	7.060	-1.524	-1.524	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.004	-0.001	7.704	3.529	3.529	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.040	-0.035	9.350	-0.653	-0.653	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.004	-0.005	10.988	2.232	2.232	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.004	-0.007	14.151	-0.576	-0.576	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.016	0.005	13.533	-0.177	-0.177	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.806	0.918	17.383	13.734	13.734	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.070	0.034	19.908	0.716	0.716	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.037	-0.033	16.060	-0.684	-0.684	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.047	-0.050	19.324	0.671	0.671	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.048	0.037	22.307	-0.433	-0.433	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.054	0.042	24.327	0.723	0.723	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.018	-0.005	25.474	-0.235	-0.235	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.061	-0.033	27.233	0.269	0.269	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.000	-0.012	23.122	-0.391	-0.391	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.006	0.005	24.042	0.267	0.267	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.043	0.028	19.162	-0.197	-0.197	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.162	-0.039	15.718	-0.580	-0.580	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.816	-0.929	18.919	-13.963	-13.963	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.907	-0.937	22.351	-11.949	-11.949	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.048	-0.045	20.152	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.025	0.011	12.453	0.029	0.029	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.046	0.018	10.698	-0.850	-0.850	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.010	-0.008	4.343	1.316	1.466	-0.001	-0.007	-0.142	0.000
216	A	220	VAL	0	-0.003	0.008	7.245	-2.408	-2.408	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.755	-0.875	1.708	-151.841	-157.731	25.170	-11.418	-7.862	-0.135
218	A	222	THR	0	0.028	-0.006	4.697	-2.449	-2.206	-0.001	-0.014	-0.229	0.000
219	A	223	GLY	0	0.056	0.038	1.940	9.421	8.213	6.314	-2.629	-2.477	-0.011
220	A	224	ALA	0	-0.068	-0.020	2.475	1.932	-0.384	5.381	1.699	-4.763	-0.027
221	A	225	SER	0	-0.004	-0.017	2.741	4.478	6.194	0.222	-0.619	-1.320	-0.007
222	A	226	TYR	0	-0.047	-0.021	4.894	4.781	4.925	-0.001	-0.007	-0.136	0.000
223	A	227	ILE	0	-0.047	-0.005	7.431	-4.565	-4.565	0.000	0.000	0.000	0.000
224	A	228	SER	0	-0.005	-0.004	7.142	0.904	0.904	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.079	0.030	9.690	0.148	0.148	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.028	0.046	11.425	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.054	-0.022	13.783	0.529	0.529	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.066	-0.047	16.184	0.386	0.386	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.021	-0.005	15.130	0.885	0.885	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.041	-0.014	12.930	0.524	0.524	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.774	-0.867	16.411	-15.665	-15.665	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.777	0.897	19.554	13.664	13.664	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.035	-0.005	16.226	0.417	0.417	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.029	0.001	16.408	0.633	0.633	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.907	-0.940	21.210	-11.939	-11.939	0.000	0.000	0.000	0.000
236	A	240	ALA	0	0.008	0.005	22.846	0.454	0.454	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.021	-0.014	20.102	0.144	0.144	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.032	-0.005	24.005	0.196	0.196	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.017	0.006	20.153	0.276	0.276	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.882	0.928	20.021	13.075	13.075	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.869	0.939	15.788	17.715	17.715	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.781	0.880	11.110	18.829	18.829	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.016	-0.014	12.225	0.613	0.613	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.038	0.025	10.061	0.086	0.086	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.740	-0.856	10.902	-19.932	-19.932	0.000	0.000	0.000	0.000
246	A	250	TYR	0	-0.003	-0.029	12.922	0.786	0.786	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.041	-0.016	15.906	-0.297	-0.297	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.048	0.050	18.328	0.471	0.471	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.829	0.884	20.895	10.669	10.669	0.000	0.000	0.000	0.000
250	A	291	CYS	0	-0.014	-0.003	17.309	-0.108	-0.108	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.002	0.005	22.489	-0.242	-0.242	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.800	-0.873	24.993	-10.820	-10.820	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.043	0.027	21.853	0.019	0.019	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.034	0.005	22.728	-0.198	-0.198	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.098	-0.050	24.506	0.116	0.116	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.011	0.011	21.024	0.189	0.189	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.029	0.015	24.249	-0.136	-0.136	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.807	-0.890	23.170	-13.719	-13.719	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.015	0.004	17.798	0.254	0.254	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.016	-0.022	19.598	-0.721	-0.721	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.063	0.017	14.001	-0.149	-0.149	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.008	-0.001	17.956	0.260	0.260	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.013	-0.008	14.094	0.201	0.201	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.008	-0.021	18.087	0.660	0.660	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.021	0.000	20.042	0.656	0.656	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.862	0.946	21.592	14.184	14.184	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.820	-0.899	21.485	-13.014	-13.014	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.031	-0.013	17.845	0.442	0.442	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.026	0.008	18.746	-0.720	-0.720	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.056	-0.008	15.180	-0.324	-0.324	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.019	-0.016	19.902	0.342	0.342	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.008	0.003	20.120	-0.821	-0.821	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.020	-0.027	19.215	-0.665	-0.665	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.781	-0.867	17.690	-15.720	-15.720	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.066	-0.056	15.045	-1.516	-1.516	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.050	-0.019	15.326	-0.562	-0.562	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.005	0.015	9.312	-0.299	-0.299	0.000	0.000	0.000	0.000
278	A	282	GLN	0	0.012	0.001	14.860	0.665	0.665	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.819	-0.920	13.924	-15.682	-15.682	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.126	-0.086	17.880	0.690	0.690	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.108	0.052	21.478	-0.212	-0.212	0.000	0.000	0.000	0.000
282	A	286	SER	0	0.003	0.010	23.904	0.520	0.520	0.000	0.000	0.000	0.000
283	A	287	SER	0	-0.002	-0.020	25.057	-0.201	-0.201	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.888	0.928	26.360	9.162	9.162	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.951	0.983	18.216	12.848	12.848	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.038	-0.004	19.433	0.248	0.248	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.025	0.004	11.594	0.744	0.744	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.003	0.002	14.992	0.011	0.011	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.016	0.017	11.146	-0.917	-0.917	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.014	-0.015	11.583	-1.815	-1.815	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.010	-0.012	6.846	3.758	3.758	0.000	0.000	0.000	0.000
292	A	297	ALA	0	-0.001	-0.001	11.406	-0.870	-0.870	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.010	-0.020	6.983	-0.181	-0.181	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.824	-0.875	9.936	-21.459	-21.459	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.019	-0.004	5.777	0.526	0.526	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.023	0.011	7.486	2.003	2.003	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.009	0.021	9.338	-1.537	-1.537	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.053	-0.035	10.208	0.176	0.176	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.040	0.013	5.316	1.812	1.812	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.015	0.015	8.708	-1.281	-1.281	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.024	-0.028	10.505	1.486	1.486	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.039	-0.028	8.203	1.427	1.427	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.063	0.015	10.316	-0.796	-0.796	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.041	-0.004	5.397	-1.964	-1.964	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.029	-0.017	7.510	2.361	2.361	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.080	0.035	6.806	-1.316	-1.316	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.001	-0.013	7.024	4.632	4.632	0.000	0.000	0.000	0.000
308	A	313	THR	0	-0.042	-0.036	8.885	1.915	1.915	0.000	0.000	0.000	0.000
309	A	314	PHE	0	0.006	0.003	11.423	2.043	2.043	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.028	-0.006	8.288	1.684	1.684	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.892	0.959	9.223	25.113	25.113	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.781	0.879	14.342	16.743	16.743	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.046	-0.021	15.297	1.677	1.677	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.081	0.049	14.689	-1.795	-1.795	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.036	-0.027	11.597	0.073	0.073	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.754	-0.829	14.407	-16.105	-16.105	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.009	-0.012	9.179	0.289	0.289	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.755	-0.881	14.036	-14.994	-14.994	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.837	0.893	12.686	20.326	20.326	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.843	0.916	16.869	14.340	14.340	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.123	-0.085	20.590	0.996	0.996	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.039	-0.011	17.242	-0.549	-0.549	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.809	0.895	17.107	16.619	16.619	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.020	0.013	11.141	-0.897	-0.897	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.016	-0.007	15.372	1.297	1.297	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.024	0.006	12.658	-1.222	-1.222	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.026	0.011	17.550	1.136	1.136	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.032	-0.009	19.221	-0.823	-0.823	0.000	0.000	0.000	0.000
329	A	334	ALA	0	-0.001	-0.011	17.341	0.458	0.458	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.017	0.004	19.122	-2.699	-2.699	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:567:RPF)