FMO DATABASE

FMODB ID: Z2KQN

Calculation Name: 2BKT-B-Xray73

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: B

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	331
LigandResidueName	RPF
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5287973.311226
FMO2-HF: Nuclear repulsion	5156951.370304
FMO2-HF: Total energy	-131021.940922
FMO2-MP2: Total energy	-131402.001405

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.
-96.158	-95.822	159.874	-36.727	-123.486	0.182

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

Summations of interaction energy for fragment #331(B: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.
-96.158	-95.822	159.874	-36.727	-123.486	-0.182

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.181 / q_NPA : -0.033

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	B	3	SER	1	0.732	0.843	18.654	0.441	0.441	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.084	0.039	18.000	-0.024	-0.024	0.000	0.000	0.000	0.000
3	B	5	VAL	0	0.020	0.023	13.290	0.069	0.069	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.000	-0.003	15.202	-0.079	-0.079	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.060	-0.031	10.092	-0.019	-0.019	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.039	-0.017	10.152	0.091	0.091	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.057	-0.007	9.976	-0.390	-0.390	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.048	0.025	5.120	0.224	0.224	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.019	-0.008	7.090	-0.306	-0.306	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.796	-0.893	9.024	-1.981	-1.981	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.072	-0.032	4.854	-0.482	-0.482	0.000	0.000	0.000	0.000
12	B	14	GLN	0	0.029	0.030	2.378	-4.375	-4.028	6.401	-1.945	-4.802	-0.006
13	B	15	TYR	0	0.053	0.052	5.137	0.117	0.265	-0.001	-0.007	-0.141	0.000
14	B	16	TYR	0	0.030	0.006	6.596	0.108	0.108	0.000	0.000	0.000	0.000
15	B	17	GLY	0	0.061	0.035	8.983	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.995	-0.993	9.836	-0.733	-0.733	0.000	0.000	0.000	0.000
17	B	19	ILE	0	0.020	-0.005	8.416	0.026	0.026	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.043	-0.008	12.089	-0.030	-0.030	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.004	0.006	8.461	0.042	0.042	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.059	0.017	12.832	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.080	-0.013	15.909	-0.096	-0.096	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.047	-0.016	19.350	0.038	0.038	0.000	0.000	0.000	0.000
23	B	25	PRO	0	-0.021	0.012	16.209	0.031	0.031	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.023	0.009	12.376	-0.092	-0.092	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.020	-0.017	12.441	0.074	0.074	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.011	0.002	6.735	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.931	0.991	7.668	1.669	1.669	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.003	0.002	4.997	-0.142	-0.142	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.086	0.053	3.413	-2.063	-0.177	0.080	-0.535	-1.431	0.004
30	B	32	PHE	0	-0.025	-0.011	5.799	-0.176	-0.176	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.636	-0.815	2.413	-20.707	-15.822	9.065	-5.167	-8.782	-0.062
32	B	34	THR	0	-0.029	0.014	4.200	0.513	0.915	0.000	-0.049	-0.352	0.000
33	B	35	GLY	0	0.031	-0.009	1.948	2.583	0.429	4.710	-1.095	-1.461	-0.005
34	B	36	SER	0	-0.089	-0.055	2.176	4.659	4.120	8.102	-0.586	-6.978	-0.002
35	B	37	SER	0	0.005	-0.027	4.113	-2.867	-2.531	0.011	-0.197	-0.149	0.001
36	B	38	ASN	0	-0.005	0.011	5.074	0.350	0.350	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.025	0.023	5.037	-0.937	-0.777	-0.001	-0.006	-0.154	0.000
38	B	40	TRP	0	-0.019	-0.026	2.533	-5.722	-2.216	7.448	-2.279	-8.676	-0.013
39	B	41	VAL	0	0.019	0.033	2.973	-2.881	-1.326	0.372	-0.624	-1.303	-0.006
40	B	42	PRO	0	0.043	0.033	1.850	1.706	-0.686	7.520	-1.464	-3.664	0.007
41	B	43	SER	0	0.030	0.015	3.760	-1.086	-0.840	0.011	-0.050	-0.207	0.000
42	B	44	SER	0	0.001	0.001	7.421	-0.156	-0.156	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.849	0.917	10.216	-1.152	-1.152	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.053	-0.012	3.228	-2.746	-1.557	0.057	-0.429	-0.817	-0.004
45	B	47	SER	0	-0.039	-0.002	9.095	-0.337	-0.337	0.000	0.000	0.000	0.000
46	B	48	ARG	1	1.003	0.974	9.780	-0.393	-0.393	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.018	-0.007	11.206	-0.140	-0.140	0.000	0.000	0.000	0.000
48	B	50	TYR	0	-0.022	-0.018	7.298	0.040	0.040	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.051	0.004	7.522	-0.137	-0.137	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.024	0.009	3.595	-1.215	-0.624	0.025	-0.238	-0.378	0.002
51	B	54	VAL	0	-0.072	-0.012	4.966	-0.016	0.022	-0.001	-0.005	-0.033	0.000
52	B	55	TYR	0	-0.025	-0.027	6.260	0.290	0.290	0.000	0.000	0.000	0.000
53	B	56	HIS	0	-0.003	0.008	2.747	-4.449	-1.577	1.325	-1.205	-2.992	-0.013
54	B	57	LYS	1	0.833	0.928	5.054	1.184	1.243	-0.001	-0.007	-0.052	0.000
55	B	58	LEU	0	-0.029	-0.027	5.317	0.116	0.116	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.029	-0.016	7.349	-0.112	-0.112	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.840	-0.918	9.375	0.668	0.668	0.000	0.000	0.000	0.000
58	B	61	ALA	0	-0.040	-0.020	12.674	-0.092	-0.092	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.131	-0.078	14.507	-0.042	-0.042	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.878	-0.932	16.184	0.142	0.142	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.139	-0.108	16.061	-0.076	-0.076	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.048	-0.031	18.088	0.042	0.042	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.090	-0.069	17.723	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	67	TYR	0	-0.010	0.022	13.845	0.016	0.016	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.904	0.955	17.291	-0.520	-0.520	0.000	0.000	0.000	0.000
66	B	69	HIS	0	-0.006	-0.020	16.831	0.047	0.047	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.010	-0.023	15.096	0.058	0.058	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.018	0.016	13.313	0.073	0.073	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.035	-0.008	12.374	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.935	-0.954	11.065	2.238	2.238	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.036	-0.017	7.073	-0.052	-0.052	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.023	0.007	6.813	0.129	0.129	0.000	0.000	0.000	0.000
73	B	76	LEU	0	0.037	0.005	3.084	-0.756	0.134	0.051	-0.110	-0.831	0.000
74	B	77	ARG	1	0.953	0.996	6.318	-3.177	-3.177	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.080	0.004	2.778	-2.494	-0.328	0.336	-0.377	-2.125	-0.003
76	B	79	SER	0	0.017	0.042	6.132	-0.951	-0.951	0.000	0.000	0.000	0.000
77	B	80	THR	0	-0.030	-0.038	7.456	-0.415	-0.415	0.000	0.000	0.000	0.000
78	B	81	GLY	0	-0.110	-0.047	6.867	0.074	0.074	0.000	0.000	0.000	0.000
79	B	82	THR	0	-0.011	-0.028	7.218	-0.318	-0.318	0.000	0.000	0.000	0.000
80	B	83	VAL	0	0.014	0.003	2.013	-0.660	-1.156	2.967	-0.459	-2.012	-0.001
81	B	84	SER	0	0.038	0.017	5.158	-0.409	-0.331	-0.001	-0.003	-0.074	0.000
82	B	85	GLY	0	0.057	0.027	6.264	0.869	0.869	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.074	-0.009	7.207	-0.342	-0.342	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.071	-0.036	9.041	0.066	0.066	0.000	0.000	0.000	0.000
85	B	88	SER	0	0.025	-0.019	10.633	-0.032	-0.032	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.027	-0.002	12.463	-0.033	-0.033	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.623	-0.736	14.016	0.368	0.368	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.048	-0.019	15.538	0.004	0.004	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.042	0.007	10.626	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.066	-0.032	14.572	-0.030	-0.030	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.036	0.004	13.264	-0.063	-0.063	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.069	0.038	15.465	0.007	0.007	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.027	0.000	17.749	0.002	0.002	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.031	0.018	19.154	0.042	0.042	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.027	0.000	18.629	-0.018	-0.018	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.019	-0.007	15.976	0.017	0.017	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.030	-0.007	16.635	0.017	0.017	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.037	0.025	11.388	-0.133	-0.133	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.050	-0.028	12.806	0.033	0.033	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.009	-0.020	7.696	-0.053	-0.053	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.037	0.000	5.933	-0.030	-0.030	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.767	-0.847	5.384	2.207	2.207	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.017	-0.019	2.247	-2.841	-2.759	4.601	-1.260	-3.423	0.010
104	B	107	THR	0	-0.012	-0.039	5.466	-1.285	-1.192	-0.001	-0.004	-0.088	0.000
105	B	108	GLU	-1	-0.868	-0.924	6.884	1.801	1.801	0.000	0.000	0.000	0.000
106	B	109	MET	0	-0.003	0.008	2.211	-0.539	1.438	5.204	-1.579	-5.602	0.016
107	B	110	PRO	0	-0.031	0.014	5.270	-1.056	-1.056	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.030	0.014	6.892	0.296	0.296	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.010	0.046	5.570	-0.933	-0.933	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.043	-0.032	2.148	-0.206	0.256	2.755	-0.667	-2.550	0.005
111	B	114	PHE	0	0.041	-0.013	2.277	-14.921	-8.719	13.225	-4.658	-14.769	0.010
112	B	115	MET	0	-0.032	-0.013	2.412	-6.868	-5.899	2.053	-0.494	-2.529	-0.013
113	B	116	LEU	0	-0.044	-0.025	2.211	-0.997	-0.097	0.948	-0.386	-1.463	0.002
114	B	117	ALA	0	-0.031	-0.001	2.011	-2.695	-3.264	10.641	-3.991	-6.081	-0.014
115	B	118	GLU	-1	-0.868	-0.931	2.710	2.611	-3.112	0.477	6.008	-0.762	-0.004
116	B	119	PHE	0	-0.106	-0.065	2.134	-4.360	-4.820	13.355	-3.005	-9.890	-0.002
117	B	120	ASP	-1	-0.817	-0.926	3.789	-5.258	-3.798	0.088	-0.427	-1.121	0.002
118	B	121	GLY	0	0.075	0.000	2.162	2.162	1.106	9.214	-2.204	-5.954	-0.014
119	B	122	VAL	0	-0.055	-0.014	2.102	0.460	-3.539	12.574	0.295	-8.869	-0.001
120	B	123	VAL	0	-0.015	0.001	3.836	0.331	0.699	0.008	-0.050	-0.326	0.000
121	B	124	GLY	0	0.026	-0.002	5.017	-0.499	-0.499	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.093	-0.054	5.802	0.468	0.468	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.000	0.004	7.118	-0.060	-0.060	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.042	-0.009	7.917	0.094	0.094	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.072	0.050	10.297	0.417	0.417	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.914	-0.961	12.379	1.025	1.025	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.033	-0.014	7.410	-0.193	-0.193	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.012	0.006	7.941	0.948	0.948	0.000	0.000	0.000	0.000
129	B	132	ILE	0	-0.050	-0.020	5.849	-0.326	-0.326	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.046	0.016	8.773	-0.315	-0.315	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.879	0.935	11.774	-1.361	-1.361	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.009	-0.003	10.683	-0.243	-0.243	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.025	0.007	12.319	0.091	0.091	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.042	0.050	10.287	-0.020	-0.020	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.039	0.007	10.910	-0.100	-0.100	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.043	0.017	12.260	-0.067	-0.067	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.755	-0.858	14.133	0.393	0.393	0.000	0.000	0.000	0.000
138	B	141	ASN	0	0.006	-0.029	15.481	-0.045	-0.045	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.054	-0.017	15.710	-0.028	-0.028	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.034	-0.008	17.715	-0.022	-0.022	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.028	-0.030	20.042	0.003	0.003	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.113	-0.042	21.324	-0.040	-0.040	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.005	-0.005	23.707	-0.023	-0.023	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.022	-0.007	22.870	-0.011	-0.011	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.062	-0.026	18.734	-0.037	-0.037	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.927	0.961	23.289	0.260	0.260	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.923	-0.965	22.522	-0.282	-0.282	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.853	-0.926	19.242	-0.109	-0.109	0.000	0.000	0.000	0.000
149	B	152	VAL	0	0.003	-0.011	16.953	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.026	-0.007	10.681	0.062	0.062	0.000	0.000	0.000	0.000
151	B	154	SER	0	-0.016	-0.024	14.847	-0.061	-0.061	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.005	-0.015	8.078	0.012	0.012	0.000	0.000	0.000	0.000
153	B	156	TYR	0	-0.027	-0.028	13.147	0.007	0.007	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.041	-0.050	6.964	0.145	0.145	0.000	0.000	0.000	0.000
155	B	158	ASN	0	0.049	0.043	12.990	0.037	0.037	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.899	0.934	13.733	0.921	0.921	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.914	-0.958	12.270	-1.503	-1.503	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.059	-0.031	14.708	0.078	0.078	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.953	-0.990	17.822	-0.842	-0.842	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.006	0.009	19.248	0.109	0.109	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.027	-0.003	19.713	-0.015	-0.015	0.000	0.000	0.000	0.000
162	B	165	GLN	0	0.002	-0.034	12.753	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.075	-0.046	17.338	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	167	LEU	0	0.011	0.012	17.476	0.042	0.042	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.061	0.036	14.012	-0.032	-0.032	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.047	-0.004	13.315	-0.147	-0.147	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.053	-0.021	14.355	0.103	0.103	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.024	0.031	10.004	-0.091	-0.091	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.028	-0.022	14.483	0.112	0.112	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.008	0.009	13.943	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	174	GLY	0	-0.019	-0.017	17.503	0.045	0.045	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.003	-0.005	19.840	0.046	0.046	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.002	0.006	19.429	-0.060	-0.060	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.776	-0.866	20.610	-0.592	-0.592	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.001	-0.003	22.493	-0.041	-0.041	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.095	-0.042	24.115	0.040	0.040	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.021	-0.017	19.845	0.021	0.021	0.000	0.000	0.000	0.000
178	B	181	TYR	0	-0.007	-0.002	20.662	-0.059	-0.059	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.890	-0.928	22.368	-0.553	-0.553	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.016	-0.012	24.595	-0.016	-0.016	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.067	-0.053	25.369	0.048	0.048	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.053	0.042	18.434	-0.046	-0.046	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.076	-0.015	21.015	0.057	0.057	0.000	0.000	0.000	0.000
184	B	187	TYR	0	0.002	-0.009	19.198	-0.038	-0.038	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.020	0.007	16.506	0.051	0.051	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.039	-0.025	17.443	-0.036	-0.036	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.039	-0.010	12.611	-0.049	-0.049	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.043	-0.016	13.832	0.075	0.075	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.821	0.913	11.973	-0.946	-0.946	0.000	0.000	0.000	0.000
190	B	193	THR	0	0.005	0.005	13.961	-0.066	-0.066	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.057	0.001	12.539	0.102	0.102	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.006	-0.015	7.485	0.400	0.400	0.000	0.000	0.000	0.000
193	B	196	TRP	0	-0.001	0.001	7.625	-0.037	-0.037	0.000	0.000	0.000	0.000
194	B	197	GLN	0	0.040	0.026	9.416	-0.479	-0.479	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.009	-0.002	10.906	0.209	0.209	0.000	0.000	0.000	0.000
196	B	199	GLN	0	0.016	-0.011	14.159	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.026	0.011	14.800	-0.094	-0.094	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.821	0.911	17.690	0.363	0.363	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.053	0.023	19.781	0.052	0.052	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.001	-0.007	16.774	-0.078	-0.078	0.000	0.000	0.000	0.000
201	B	204	SER	0	-0.047	-0.047	19.863	0.082	0.082	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.020	0.011	22.195	-0.066	-0.066	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.020	0.019	24.619	0.052	0.052	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.077	-0.040	27.689	0.007	0.007	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.018	-0.008	27.696	0.032	0.032	0.000	0.000	0.000	0.000
206	B	209	THR	0	0.008	0.001	23.255	-0.023	-0.023	0.000	0.000	0.000	0.000
207	B	210	LEU	0	-0.016	0.000	23.189	0.033	0.033	0.000	0.000	0.000	0.000
208	B	211	LEU	0	-0.008	0.003	19.193	0.018	0.018	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.102	-0.013	16.641	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.804	-0.913	19.925	-0.285	-0.285	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.849	-0.924	23.599	-0.182	-0.182	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.031	-0.025	20.590	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	217	LEU	0	0.031	0.015	12.807	-0.039	-0.039	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.084	0.023	10.984	-0.076	-0.076	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.062	-0.012	4.277	0.117	0.268	0.000	-0.016	-0.135	0.000
216	B	220	VAL	0	-0.005	0.003	6.957	-0.665	-0.665	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.800	-0.897	1.774	-19.693	-33.935	26.115	-7.068	-4.805	-0.052
218	B	222	THR	0	-0.016	-0.026	4.455	-0.607	-0.346	-0.001	-0.026	-0.234	0.000
219	B	223	GLY	0	0.056	0.041	1.980	2.386	1.000	5.324	-1.871	-2.067	-0.001
220	B	224	ALA	0	-0.024	0.001	2.598	2.744	0.384	4.727	1.966	-4.332	-0.021
221	B	225	SER	0	-0.046	-0.048	2.863	-1.022	0.288	0.092	-0.450	-0.952	-0.004
222	B	226	TYR	0	-0.041	-0.028	5.046	0.569	0.692	-0.001	-0.003	-0.120	0.000
223	B	227	ILE	0	-0.026	0.006	8.012	-0.349	-0.349	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.041	-0.003	7.754	0.269	0.269	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.092	0.027	10.078	0.060	0.060	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.014	0.036	12.463	-0.022	-0.022	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.030	-0.051	14.239	-0.107	-0.107	0.000	0.000	0.000	0.000
228	B	232	SER	0	-0.067	-0.043	16.733	-0.036	-0.036	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.041	-0.022	15.992	0.017	0.017	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.018	0.009	14.478	0.004	0.004	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.734	-0.846	17.862	-0.459	-0.459	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.775	0.885	20.949	0.332	0.332	0.000	0.000	0.000	0.000
233	B	237	LEU	0	0.012	0.005	17.732	0.014	0.014	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.030	-0.010	17.213	0.023	0.023	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.815	-0.883	22.010	-0.373	-0.373	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.029	-0.009	24.528	0.029	0.029	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.032	-0.011	22.353	0.002	0.002	0.000	0.000	0.000	0.000
238	B	242	GLY	0	-0.016	0.001	25.631	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.031	-0.006	21.844	0.020	0.020	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.797	0.866	22.482	0.440	0.440	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.830	0.929	16.771	0.410	0.410	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.821	0.905	14.952	1.114	1.114	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.030	-0.010	17.399	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.016	-0.010	12.032	0.016	0.016	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.825	-0.907	10.494	-1.690	-1.690	0.000	0.000	0.000	0.000
246	B	250	TYR	0	0.049	-0.006	13.569	0.058	0.058	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.031	-0.006	16.838	-0.086	-0.086	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.052	0.042	19.486	0.078	0.078	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.830	0.900	22.217	0.415	0.415	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.048	0.014	18.664	-0.054	-0.054	0.000	0.000	0.000	0.000
251	B	255	ASN	0	-0.035	-0.034	23.852	-0.014	-0.014	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.786	-0.870	26.561	-0.427	-0.427	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.019	0.030	23.079	0.007	0.007	0.000	0.000	0.000	0.000
254	B	258	PRO	0	0.037	0.006	23.902	-0.015	-0.015	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.100	-0.055	25.212	0.023	0.023	0.000	0.000	0.000	0.000
256	B	260	LEU	0	0.000	0.017	22.392	0.033	0.033	0.000	0.000	0.000	0.000
257	B	261	PRO	0	0.004	-0.001	25.540	-0.023	-0.023	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.807	-0.913	23.758	-0.734	-0.734	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.014	0.008	18.743	0.053	0.053	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.053	-0.006	20.118	-0.061	-0.061	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.050	0.019	14.738	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	266	HIS	0	-0.019	-0.014	18.206	0.030	0.030	0.000	0.000	0.000	0.000
263	B	267	LEU	0	0.000	0.010	14.752	0.055	0.055	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.036	0.004	18.282	0.037	0.037	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.065	-0.041	20.413	0.055	0.055	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.852	0.933	22.306	0.596	0.596	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.765	-0.854	21.604	-0.618	-0.618	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.055	-0.029	18.181	0.014	0.014	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.032	0.004	19.089	-0.055	-0.055	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.061	-0.015	16.091	-0.032	-0.032	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.043	-0.005	20.068	0.058	0.058	0.000	0.000	0.000	0.000
272	B	276	SER	0	-0.029	-0.017	20.698	-0.094	-0.094	0.000	0.000	0.000	0.000
273	B	277	ALA	0	0.003	-0.012	20.309	-0.060	-0.060	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.767	-0.846	17.847	-1.054	-1.054	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.043	-0.050	16.063	-0.168	-0.168	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.049	-0.015	16.392	-0.057	-0.057	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.031	0.019	10.079	0.008	0.008	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.004	-0.028	15.965	0.083	0.083	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.759	-0.837	16.459	-0.890	-0.890	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.019	-0.033	18.547	0.118	0.118	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.078	0.014	22.277	-0.019	-0.019	0.000	0.000	0.000	0.000
282	B	286	SER	0	0.006	0.012	24.687	0.063	0.063	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.033	0.016	26.212	-0.015	-0.015	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.817	0.885	27.360	0.462	0.462	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.829	0.909	20.093	0.815	0.815	0.000	0.000	0.000	0.000
286	B	290	LEU	0	-0.010	-0.009	20.802	0.038	0.038	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.049	0.020	12.677	0.124	0.124	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.013	0.007	16.033	-0.024	-0.024	0.000	0.000	0.000	0.000
289	B	294	ALA	0	-0.010	0.006	12.205	-0.089	-0.089	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.029	0.007	12.453	-0.208	-0.208	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.027	-0.024	10.685	0.197	0.197	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.012	-0.003	12.211	-0.009	-0.009	0.000	0.000	0.000	0.000
293	B	298	MET	0	-0.006	-0.011	4.804	0.147	0.147	0.000	0.000	0.000	0.000
294	B	299	ASP	-1	-0.837	-0.880	10.020	-0.240	-0.240	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.013	-0.007	5.920	0.403	0.403	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.009	0.014	7.810	-0.099	-0.099	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.001	0.007	9.442	0.277	0.277	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.055	-0.035	9.791	0.211	0.211	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.011	-0.024	4.874	-0.343	-0.343	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.049	0.041	8.138	-0.541	-0.541	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.064	-0.031	10.662	0.186	0.186	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.012	-0.024	8.949	0.070	0.070	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.042	0.013	10.431	-0.104	-0.104	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.012	0.003	4.939	0.043	0.043	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.012	-0.019	7.077	-0.019	-0.019	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.063	0.034	6.721	-0.043	-0.043	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.009	-0.003	7.117	0.798	0.798	0.000	0.000	0.000	0.000
308	B	313	THR	0	-0.039	-0.044	9.084	0.281	0.281	0.000	0.000	0.000	0.000
309	B	314	PHE	0	-0.003	0.003	11.327	0.317	0.317	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.005	0.003	8.361	0.199	0.199	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.873	0.948	9.735	2.415	2.415	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.775	0.879	14.510	1.082	1.082	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.044	-0.025	15.448	0.205	0.205	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.056	0.039	14.947	-0.148	-0.148	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.028	-0.022	11.607	0.018	0.018	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.791	-0.848	14.602	-0.579	-0.579	0.000	0.000	0.000	0.000
317	B	322	PHE	0	0.017	0.007	9.243	0.049	0.049	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.768	-0.880	14.271	-0.194	-0.194	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.842	0.886	13.339	-0.096	-0.096	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.901	0.967	17.170	0.120	0.120	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.104	-0.079	20.112	0.073	0.073	0.000	0.000	0.000	0.000
322	B	327	ASN	0	0.010	0.030	16.903	0.044	0.044	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.842	0.909	17.552	0.421	0.421	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.024	0.016	11.147	-0.025	-0.025	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.008	-0.015	15.388	0.074	0.074	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.003	-0.014	12.429	-0.110	-0.110	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.055	0.035	17.611	0.101	0.101	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.043	-0.019	19.385	-0.083	-0.083	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.020	0.001	17.540	0.049	0.049	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.016	-0.004	19.661	-0.337	-0.337	0.000	0.000	0.000	0.000

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