FMO DATABASE

FMODB ID: P3NKL

Calculation Name: 2BKT-B-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: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2018-02-20

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	RPF=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5288603.4386
FMO2-HF: Nuclear repulsion	5157580.755148
FMO2-HF: Total energy	-131022.683453
FMO2-MP2: Total energy	-131402.746927

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.
-365.458	-351.241	158.365	-44.671	-127.912	0.340

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.
-365.458	-351.241	158.365	-44.671	-127.912	-0.34

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 : 1 / q_Mulliken : 0.660 / q_NPA : 0.898

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	0.733	0.843	18.649	15.054	15.054	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.084	0.039	17.994	-0.689	-0.689	0.000	0.000	0.000	0.000
3	B	5	VAL	0	0.019	0.023	13.290	0.706	0.706	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.003	-0.001	15.194	-0.812	-0.812	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.063	-0.032	10.089	-0.595	-0.595	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.036	-0.016	10.151	1.559	1.559	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.058	-0.008	9.976	-3.123	-3.123	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.050	0.026	5.120	1.624	1.624	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.022	-0.006	7.091	-1.374	-1.374	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.793	-0.891	9.025	-20.983	-20.983	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.074	-0.033	4.852	-2.457	-2.457	0.000	0.000	0.000	0.000
12	B	14	GLN	0	0.024	0.027	2.377	-9.007	-8.581	6.331	-1.939	-4.818	-0.008
13	B	15	TYR	0	0.055	0.054	5.140	2.624	2.769	-0.001	-0.007	-0.138	0.000
14	B	16	TYR	0	0.026	0.003	6.596	-2.540	-2.540	0.000	0.000	0.000	0.000
15	B	17	GLY	0	0.064	0.036	8.978	1.907	1.907	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.992	-0.992	9.836	-16.896	-16.896	0.000	0.000	0.000	0.000
17	B	19	ILE	0	0.018	-0.007	8.416	-0.480	-0.480	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.041	-0.006	12.089	0.189	0.189	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.007	0.004	8.461	-0.189	-0.189	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.060	0.017	12.832	0.307	0.307	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.079	-0.012	15.909	0.013	0.013	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.050	-0.014	19.350	0.325	0.325	0.000	0.000	0.000	0.000
23	B	25	PRO	0	-0.022	0.012	16.209	-0.221	-0.221	0.000	0.000	0.000	0.000
24	B	26	GLN	0	0.024	0.010	12.375	-0.463	-0.463	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.019	-0.016	12.441	-0.424	-0.424	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.011	0.002	6.736	0.218	0.218	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.934	0.992	7.668	19.691	19.691	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.002	0.003	4.998	-0.909	-0.909	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.080	0.051	3.416	-0.899	0.947	0.082	-0.507	-1.421	0.003
30	B	32	PHE	0	-0.013	-0.003	5.790	-0.759	-0.759	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.655	-0.825	2.222	-125.641	-118.416	10.478	-7.456	-10.246	-0.096
32	B	34	THR	0	-0.011	0.025	4.199	0.302	0.760	0.000	-0.052	-0.406	0.000
33	B	35	GLY	0	0.012	-0.023	1.917	9.252	7.011	5.293	-1.608	-1.443	-0.010
34	B	36	SER	0	-0.084	-0.056	2.187	10.029	10.440	7.662	-1.035	-7.038	-0.016
35	B	37	SER	0	0.017	-0.018	4.113	-0.818	-0.515	0.011	-0.178	-0.136	0.001
36	B	38	ASN	0	0.003	0.017	5.073	2.309	2.309	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.025	0.023	5.037	-3.555	-3.395	-0.001	-0.006	-0.153	0.000
38	B	40	TRP	0	-0.023	-0.028	2.533	-5.702	-2.111	7.436	-2.326	-8.700	-0.015
39	B	41	VAL	0	0.020	0.034	2.973	-4.114	-2.552	0.369	-0.628	-1.303	-0.006
40	B	42	PRO	0	0.042	0.033	1.849	2.313	-0.096	7.534	-1.459	-3.666	0.007
41	B	43	SER	0	0.030	0.015	3.760	0.082	0.326	0.011	-0.051	-0.204	0.000
42	B	44	SER	0	0.002	0.002	7.421	0.171	0.171	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.852	0.919	10.216	12.529	12.529	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.057	-0.014	3.228	-3.785	-2.575	0.056	-0.436	-0.830	-0.004
45	B	47	SER	0	-0.037	-0.001	9.095	0.040	0.040	0.000	0.000	0.000	0.000
46	B	48	ARG	1	1.004	0.975	9.780	11.870	11.870	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.015	-0.005	11.206	-0.138	-0.138	0.000	0.000	0.000	0.000
48	B	50	TYR	0	-0.022	-0.018	7.298	-0.226	-0.226	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.053	0.005	7.522	-0.657	-0.657	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.020	0.007	3.595	-1.037	-0.447	0.025	-0.233	-0.382	0.002
51	B	54	VAL	0	-0.068	-0.010	4.966	0.720	0.755	-0.001	-0.005	-0.029	0.000
52	B	55	TYR	0	-0.023	-0.025	6.261	0.946	0.946	0.000	0.000	0.000	0.000
53	B	56	HIS	0	-0.005	0.006	2.747	-4.083	-1.180	1.319	-1.223	-3.000	-0.013
54	B	57	LYS	1	0.836	0.929	5.054	17.341	17.395	-0.001	-0.007	-0.047	0.000
55	B	58	LEU	0	-0.029	-0.028	5.316	-0.822	-0.822	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.030	-0.016	7.349	0.619	0.619	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.839	-0.918	9.376	-11.540	-11.540	0.000	0.000	0.000	0.000
58	B	61	ALA	0	-0.041	-0.021	12.675	0.343	0.343	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.128	-0.077	14.508	0.410	0.410	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.876	-0.931	16.185	-10.798	-10.798	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.140	-0.109	16.061	0.159	0.159	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.046	-0.030	18.088	0.177	0.177	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.089	-0.068	17.723	0.313	0.313	0.000	0.000	0.000	0.000
64	B	67	TYR	0	-0.011	0.021	13.845	-0.040	-0.040	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.906	0.956	17.291	11.560	11.560	0.000	0.000	0.000	0.000
66	B	69	HIS	0	-0.006	-0.019	16.832	-0.365	-0.365	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.011	-0.022	15.097	-0.084	-0.084	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.018	0.016	13.314	-0.374	-0.374	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.035	-0.008	12.376	0.380	0.380	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.933	-0.953	11.066	-13.616	-13.616	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.037	-0.018	7.074	-0.520	-0.520	0.000	0.000	0.000	0.000
72	B	75	THR	0	0.027	0.009	6.813	0.341	0.341	0.000	0.000	0.000	0.000
73	B	76	LEU	0	0.029	0.001	3.083	-1.701	-0.818	0.051	-0.107	-0.828	0.000
74	B	77	ARG	1	0.960	0.999	6.318	17.102	17.102	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.070	-0.001	2.782	-3.435	-1.231	0.339	-0.409	-2.134	-0.003
76	B	79	SER	0	0.014	0.041	6.132	-0.830	-0.830	0.000	0.000	0.000	0.000
77	B	80	THR	0	-0.024	-0.035	7.455	1.915	1.915	0.000	0.000	0.000	0.000
78	B	81	GLY	0	-0.112	-0.049	6.866	0.640	0.640	0.000	0.000	0.000	0.000
79	B	82	THR	0	-0.006	-0.025	7.218	0.420	0.420	0.000	0.000	0.000	0.000
80	B	83	VAL	0	0.011	0.002	2.013	0.255	-0.231	2.960	-0.457	-2.017	-0.002
81	B	84	SER	0	0.040	0.018	5.158	-0.824	-0.751	-0.001	-0.003	-0.068	0.000
82	B	85	GLY	0	0.055	0.027	6.265	0.408	0.408	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.071	-0.007	7.207	0.080	0.080	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.073	-0.037	9.042	-0.461	-0.461	0.000	0.000	0.000	0.000
85	B	88	SER	0	0.026	-0.019	10.635	0.721	0.721	0.000	0.000	0.000	0.000
86	B	89	GLN	0	-0.027	-0.002	12.464	-0.243	-0.243	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.623	-0.736	14.016	-12.371	-12.371	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.047	-0.019	15.538	-0.553	-0.553	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.040	0.005	10.626	-0.124	-0.124	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.064	-0.030	14.572	0.530	0.530	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.033	0.002	13.265	-0.869	-0.869	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.068	0.038	15.466	0.411	0.411	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.025	0.001	17.750	0.213	0.213	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.031	0.018	19.155	0.567	0.567	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.025	0.001	18.630	-0.353	-0.353	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.019	-0.007	15.976	0.475	0.475	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.028	-0.006	16.635	-0.365	-0.365	0.000	0.000	0.000	0.000
98	B	101	GLN	0	0.035	0.024	11.388	0.818	0.818	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.048	-0.027	12.807	0.428	0.428	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.012	-0.022	7.696	-1.373	-1.373	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.037	0.000	5.936	1.072	1.072	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.765	-0.847	5.385	-14.600	-14.600	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.021	-0.022	2.242	-1.914	-1.904	4.679	-1.261	-3.428	0.010
104	B	107	THR	0	-0.008	-0.037	5.466	-0.447	-0.357	-0.001	-0.004	-0.084	0.000
105	B	108	GLU	-1	-0.865	-0.922	6.884	-13.205	-13.205	0.000	0.000	0.000	0.000
106	B	109	MET	0	-0.007	0.006	2.211	-2.492	-0.529	5.214	-1.565	-5.612	0.015
107	B	110	PRO	0	-0.031	0.014	5.270	0.117	0.117	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.033	0.016	6.892	-0.774	-0.774	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.007	0.048	5.569	-1.644	-1.644	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.036	-0.035	2.148	0.094	0.536	2.748	-0.659	-2.530	0.005
111	B	114	PHE	0	0.035	-0.018	2.275	-15.454	-9.217	13.249	-4.692	-14.794	0.008
112	B	115	MET	0	-0.025	-0.008	2.412	-6.016	-5.034	2.048	-0.507	-2.523	-0.014
113	B	116	LEU	0	-0.041	-0.024	2.211	-0.090	0.801	0.943	-0.386	-1.448	0.002
114	B	117	ALA	0	-0.037	-0.005	2.011	-3.147	-3.639	10.605	-4.003	-6.110	-0.015
115	B	118	GLU	-1	-0.863	-0.928	2.710	-15.216	-20.885	0.500	5.921	-0.753	-0.004
116	B	119	PHE	0	-0.107	-0.066	2.133	-2.541	-3.203	13.462	-2.952	-9.849	-0.004
117	B	120	ASP	-1	-0.813	-0.924	3.789	-25.264	-23.809	0.088	-0.424	-1.120	0.001
118	B	121	GLY	0	0.077	0.001	2.161	1.865	0.844	9.212	-2.217	-5.973	-0.015
119	B	122	VAL	0	-0.067	-0.021	2.100	-1.391	-5.487	12.665	0.277	-8.847	-0.002
120	B	123	VAL	0	-0.006	0.007	3.838	3.474	3.852	0.008	-0.052	-0.334	0.000
121	B	124	GLY	0	0.018	-0.008	5.015	-2.247	-2.247	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.084	-0.049	5.799	5.261	5.261	0.000	0.000	0.000	0.000
123	B	126	GLY	0	-0.005	0.001	7.113	1.811	1.811	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.035	-0.006	7.915	2.689	2.689	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.075	0.051	10.282	-1.334	-1.334	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.909	-0.958	12.345	-18.743	-18.743	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.038	-0.016	7.410	2.185	2.185	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.014	0.004	7.941	-1.483	-1.483	0.000	0.000	0.000	0.000
129	B	132	ILE	0	-0.051	-0.021	5.849	1.938	1.938	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.049	0.018	8.773	0.382	0.382	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.882	0.937	11.773	14.184	14.184	0.000	0.000	0.000	0.000
132	B	135	VAL	0	-0.009	-0.002	10.682	0.731	0.731	0.000	0.000	0.000	0.000
133	B	136	THR	0	0.027	0.008	12.319	-0.957	-0.957	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.037	0.047	10.284	0.051	0.051	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.038	0.007	10.906	1.137	1.137	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.041	0.016	12.256	1.061	1.061	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.755	-0.858	14.131	-17.936	-17.936	0.000	0.000	0.000	0.000
138	B	141	ASN	0	0.008	-0.028	15.481	1.736	1.736	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.053	-0.016	15.707	0.896	0.896	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.035	-0.008	17.713	0.733	0.733	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.027	-0.029	20.039	0.936	0.936	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.111	-0.041	21.320	0.638	0.638	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.004	-0.004	23.703	0.357	0.357	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.020	-0.006	22.867	0.418	0.418	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.064	-0.027	18.731	0.103	0.103	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.930	0.963	23.286	11.631	11.631	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.921	-0.964	22.303	-12.607	-12.607	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.852	-0.926	19.245	-14.797	-14.797	0.000	0.000	0.000	0.000
149	B	152	VAL	0	0.003	-0.011	16.757	-0.616	-0.616	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.027	-0.008	10.187	0.677	0.677	0.000	0.000	0.000	0.000
151	B	154	SER	0	-0.016	-0.024	14.554	-0.750	-0.750	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.011	-0.018	8.076	-0.177	-0.177	0.000	0.000	0.000	0.000
153	B	156	TYR	0	-0.023	-0.026	13.160	0.366	0.366	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.042	-0.050	6.946	0.257	0.257	0.000	0.000	0.000	0.000
155	B	158	ASN	0	0.053	0.044	12.988	0.545	0.545	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.899	0.934	13.736	14.869	14.869	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.915	-0.958	12.270	-17.210	-17.210	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.058	-0.030	14.709	0.730	0.730	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.951	-0.989	17.823	-12.857	-12.857	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.006	0.009	19.250	0.905	0.905	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.025	-0.002	19.713	0.006	0.006	0.000	0.000	0.000	0.000
162	B	165	GLN	0	0.000	-0.035	12.753	-0.625	-0.625	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.072	-0.044	17.338	-0.246	-0.246	0.000	0.000	0.000	0.000
164	B	167	LEU	0	0.012	0.013	17.472	0.093	0.093	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.061	0.036	14.012	-0.134	-0.134	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.045	-0.005	13.312	-1.111	-1.111	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.050	-0.020	14.352	0.684	0.684	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.019	0.028	9.998	-1.070	-1.070	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.024	-0.020	14.478	1.346	1.346	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.005	0.007	13.939	-0.353	-0.353	0.000	0.000	0.000	0.000
171	B	174	GLY	0	-0.017	-0.016	17.500	0.957	0.957	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.001	-0.004	19.774	0.941	0.941	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.000	0.005	19.284	-0.788	-0.788	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.775	-0.866	20.628	-13.159	-13.159	0.000	0.000	0.000	0.000
175	B	178	PRO	0	0.000	-0.003	22.507	-0.220	-0.220	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.093	-0.040	24.113	0.813	0.813	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.022	-0.018	19.842	0.328	0.328	0.000	0.000	0.000	0.000
178	B	181	TYR	0	-0.008	-0.004	20.644	-0.500	-0.500	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.888	-0.927	22.358	-11.417	-11.417	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.015	-0.012	24.659	-0.319	-0.319	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.064	-0.052	25.472	0.302	0.302	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.052	0.041	18.324	-0.480	-0.480	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.074	-0.014	21.260	0.901	0.901	0.000	0.000	0.000	0.000
184	B	187	TYR	0	0.002	-0.009	19.146	-0.481	-0.481	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.019	0.007	16.769	0.713	0.713	0.000	0.000	0.000	0.000
186	B	189	ASN	0	-0.036	-0.024	17.563	-0.254	-0.254	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.041	-0.012	12.579	-0.382	-0.382	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.041	-0.016	13.782	1.093	1.093	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.824	0.914	11.928	21.800	21.800	0.000	0.000	0.000	0.000
190	B	193	THR	0	0.007	0.006	13.922	-0.961	-0.961	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.059	0.002	12.507	0.648	0.648	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.011	-0.018	7.440	-1.209	-1.209	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.001	0.002	7.615	3.174	3.174	0.000	0.000	0.000	0.000
194	B	197	GLN	0	0.036	0.023	9.516	-3.049	-3.049	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.012	0.000	10.864	2.074	2.074	0.000	0.000	0.000	0.000
196	B	199	GLN	0	0.019	-0.010	14.329	-0.893	-0.893	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.028	0.010	14.774	-0.239	-0.239	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.823	0.912	17.737	13.147	13.147	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.054	0.024	19.782	0.857	0.857	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.003	-0.009	16.682	-0.926	-0.926	0.000	0.000	0.000	0.000
201	B	204	SER	0	-0.045	-0.046	19.811	0.772	0.772	0.000	0.000	0.000	0.000
202	B	205	VAL	0	0.020	0.011	22.148	-0.551	-0.551	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.021	0.020	24.550	0.565	0.565	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.075	-0.039	27.656	0.120	0.120	0.000	0.000	0.000	0.000
205	B	208	SER	0	-0.017	-0.007	27.643	0.269	0.269	0.000	0.000	0.000	0.000
206	B	209	THR	0	0.007	0.000	23.214	-0.248	-0.248	0.000	0.000	0.000	0.000
207	B	210	LEU	0	-0.014	0.001	23.030	0.121	0.121	0.000	0.000	0.000	0.000
208	B	211	LEU	0	-0.009	0.002	18.983	-0.128	-0.128	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.104	-0.014	16.527	-0.372	-0.372	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.802	-0.912	19.793	-13.252	-13.252	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.846	-0.922	23.478	-11.541	-11.541	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.031	-0.025	20.551	0.069	0.069	0.000	0.000	0.000	0.000
213	B	217	LEU	0	0.031	0.016	12.792	-0.064	-0.064	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.087	0.024	10.971	-0.335	-0.335	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.067	-0.014	4.260	0.966	1.109	0.000	-0.013	-0.129	0.000
216	B	220	VAL	0	0.005	0.009	7.070	-3.158	-3.158	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.770	-0.883	1.706	-148.063	-152.972	22.886	-10.642	-7.335	-0.129
218	B	222	THR	0	0.008	-0.012	4.770	-1.993	-1.727	-0.001	-0.019	-0.246	0.000
219	B	223	GLY	0	0.059	0.039	1.954	9.722	8.784	5.141	-1.983	-2.220	-0.009
220	B	224	ALA	0	-0.056	-0.018	2.510	-0.593	-2.237	4.878	1.122	-4.356	-0.025
221	B	225	SER	0	-0.033	-0.041	2.865	4.158	5.510	0.091	-0.470	-0.973	-0.004
222	B	226	TYR	0	-0.033	-0.022	5.046	4.045	4.169	-0.001	-0.003	-0.121	0.000
223	B	227	ILE	0	-0.026	0.005	8.079	-3.325	-3.325	0.000	0.000	0.000	0.000
224	B	228	SER	0	-0.045	-0.005	7.566	1.015	1.015	0.000	0.000	0.000	0.000
225	B	229	GLY	0	0.096	0.028	9.838	0.443	0.443	0.000	0.000	0.000	0.000
226	B	230	SER	0	0.012	0.035	12.121	-0.768	-0.768	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.031	-0.050	13.985	0.648	0.648	0.000	0.000	0.000	0.000
228	B	232	SER	0	-0.064	-0.042	16.481	0.496	0.496	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.041	-0.022	15.713	0.851	0.851	0.000	0.000	0.000	0.000
230	B	234	ILE	0	0.016	0.008	14.311	0.807	0.807	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.732	-0.845	17.633	-15.802	-15.802	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.777	0.886	20.875	13.940	13.940	0.000	0.000	0.000	0.000
233	B	237	LEU	0	0.011	0.004	17.556	0.506	0.506	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.030	-0.010	17.248	0.740	0.740	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.813	-0.883	22.038	-11.116	-11.116	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.028	-0.009	24.327	0.574	0.574	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.033	-0.011	22.238	0.255	0.255	0.000	0.000	0.000	0.000
238	B	242	GLY	0	-0.014	0.002	25.628	0.230	0.230	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.032	-0.006	21.840	0.288	0.288	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.799	0.868	22.482	11.494	11.494	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.828	0.928	16.769	16.857	16.857	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.823	0.907	14.951	16.933	16.933	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.028	-0.009	17.398	-0.158	-0.158	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.013	-0.011	12.031	-0.596	-0.596	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.826	-0.908	10.494	-21.681	-21.681	0.000	0.000	0.000	0.000
246	B	250	TYR	0	0.049	-0.006	13.569	0.722	0.722	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.030	-0.005	16.838	-0.216	-0.216	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.053	0.042	19.486	0.481	0.481	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.832	0.901	22.217	9.871	9.871	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.049	0.013	18.665	-0.360	-0.360	0.000	0.000	0.000	0.000
251	B	255	ASN	0	-0.033	-0.033	23.853	-0.112	-0.112	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.785	-0.869	26.558	-9.757	-9.757	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.018	0.030	23.076	-0.016	-0.016	0.000	0.000	0.000	0.000
254	B	258	PRO	0	0.037	0.005	23.900	-0.229	-0.229	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.098	-0.054	25.210	0.191	0.191	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.001	0.017	22.390	0.245	0.245	0.000	0.000	0.000	0.000
257	B	261	PRO	0	0.006	0.000	25.538	-0.155	-0.155	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.807	-0.913	23.755	-13.570	-13.570	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.014	0.007	18.657	0.292	0.292	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.053	-0.006	20.161	-0.348	-0.348	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.047	0.018	14.669	-0.323	-0.323	0.000	0.000	0.000	0.000
262	B	266	HIS	0	-0.017	-0.013	18.254	0.367	0.367	0.000	0.000	0.000	0.000
263	B	267	LEU	0	-0.003	0.009	14.944	0.010	0.010	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.035	0.003	18.424	0.733	0.733	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.063	-0.040	20.576	0.451	0.451	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.855	0.935	22.454	14.138	14.138	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.765	-0.854	21.747	-14.833	-14.833	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.056	-0.029	18.331	0.366	0.366	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.033	0.004	19.196	-0.648	-0.648	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.064	-0.017	16.194	-0.175	-0.175	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.045	-0.003	20.140	0.524	0.524	0.000	0.000	0.000	0.000
272	B	276	SER	0	-0.028	-0.017	20.698	-0.828	-0.828	0.000	0.000	0.000	0.000
273	B	277	ALA	0	0.005	-0.011	20.308	-0.429	-0.429	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.768	-0.847	17.848	-15.961	-15.961	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.046	-0.052	16.062	-1.378	-1.378	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.047	-0.014	16.390	-0.580	-0.580	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.028	0.017	10.078	0.154	0.154	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.002	-0.027	15.963	0.485	0.485	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.762	-0.838	16.459	-12.775	-12.775	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.017	-0.032	18.548	0.872	0.872	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.077	0.013	22.278	-0.272	-0.272	0.000	0.000	0.000	0.000
282	B	286	SER	0	0.007	0.012	24.687	0.534	0.534	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.034	0.017	26.212	-0.230	-0.230	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.819	0.886	27.361	9.663	9.663	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.829	0.910	20.093	12.326	12.326	0.000	0.000	0.000	0.000
286	B	290	LEU	0	-0.009	-0.008	20.802	0.294	0.294	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.048	0.020	12.677	0.562	0.562	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.016	0.008	16.030	0.036	0.036	0.000	0.000	0.000	0.000
289	B	294	ALA	0	-0.010	0.005	12.204	-0.928	-0.928	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.028	0.005	12.452	-1.721	-1.721	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.026	-0.023	10.712	1.206	1.206	0.000	0.000	0.000	0.000
292	B	297	ALA	0	-0.007	0.000	12.206	-0.596	-0.596	0.000	0.000	0.000	0.000
293	B	298	MET	0	-0.016	-0.017	4.405	-1.261	-1.133	-0.001	-0.007	-0.120	0.000
294	B	299	ASP	-1	-0.833	-0.878	9.939	-21.429	-21.429	0.000	0.000	0.000	0.000
295	B	300	ILE	0	-0.022	-0.011	5.925	0.394	0.394	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.012	0.015	7.805	2.097	2.097	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.005	0.009	9.450	-1.416	-1.416	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.051	-0.032	9.808	0.439	0.439	0.000	0.000	0.000	0.000
299	B	304	THR	0	-0.020	-0.028	4.901	1.248	1.248	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.048	0.039	8.163	-2.916	-2.916	0.000	0.000	0.000	0.000
301	B	306	PRO	0	-0.057	-0.027	10.682	1.541	1.541	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.012	-0.024	8.822	2.162	2.162	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.048	0.017	10.183	-1.040	-1.040	0.000	0.000	0.000	0.000
304	B	309	ALA	0	0.001	-0.003	4.836	-0.456	-0.456	0.000	0.000	0.000	0.000
305	B	310	LEU	0	-0.004	-0.015	6.978	1.348	1.348	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.052	0.027	6.817	-0.447	-0.447	0.000	0.000	0.000	0.000
307	B	312	ALA	0	0.010	-0.002	7.117	5.059	5.059	0.000	0.000	0.000	0.000
308	B	313	THR	0	-0.034	-0.042	9.084	2.078	2.078	0.000	0.000	0.000	0.000
309	B	314	PHE	0	-0.001	0.004	11.504	2.249	2.249	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.008	0.000	8.426	1.464	1.464	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.875	0.948	9.736	25.029	25.029	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.779	0.881	14.509	16.849	16.849	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.042	-0.023	15.717	1.695	1.695	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.056	0.039	15.027	-1.790	-1.790	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.030	-0.024	11.579	0.011	0.011	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.790	-0.847	14.477	-16.003	-16.003	0.000	0.000	0.000	0.000
317	B	322	PHE	0	0.013	0.004	9.096	0.114	0.114	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.766	-0.879	13.901	-14.920	-14.920	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.838	0.884	13.336	19.058	19.058	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.905	0.969	17.163	12.810	12.810	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.101	-0.076	20.101	1.325	1.325	0.000	0.000	0.000	0.000
322	B	327	ASN	0	0.009	0.029	16.882	-0.532	-0.532	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.845	0.911	17.536	15.471	15.471	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.019	0.012	11.176	-0.939	-0.939	0.000	0.000	0.000	0.000
325	B	330	GLY	0	0.011	-0.013	15.356	1.099	1.099	0.000	0.000	0.000	0.000
326	B	331	PHE	0	-0.006	-0.016	12.701	-1.280	-1.280	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.058	0.036	17.712	1.064	1.064	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.042	-0.018	19.442	-0.762	-0.762	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.018	0.000	17.514	0.452	0.452	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.013	-0.003	19.632	-2.716	-2.716	0.000	0.000	0.000	0.000

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