FMO DATABASE

FMODB ID: R16J8

Calculation Name: 2BKT-A-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: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

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
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5307849.951794
FMO2-HF: Nuclear repulsion	5176828.292281
FMO2-HF: Total energy	-131021.659513
FMO2-MP2: Total energy	-131401.795401

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.
-95.348	-85.796	149.368	-38.458	-120.465	0.154

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.
-95.348	-85.796	149.368	-38.458	-120.465	-0.154

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 : 0 / q_Mulliken : -0.152 / q_NPA : -0.046

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	0.790	0.887	19.410	0.581	0.581	0.000	0.000	0.000	0.000
2	A	4	SER	0	0.042	0.026	17.945	-0.030	-0.030	0.000	0.000	0.000	0.000
3	A	5	VAL	0	-0.008	0.005	13.058	0.084	0.084	0.000	0.000	0.000	0.000
4	A	6	ILE	0	0.016	0.009	15.335	-0.084	-0.084	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.038	-0.016	10.122	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.033	-0.018	10.595	0.112	0.112	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.042	-0.039	9.853	-0.286	-0.286	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.043	0.027	5.184	0.216	0.216	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.040	0.003	7.032	-0.305	-0.305	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.811	-0.878	8.457	-1.726	-1.726	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.078	-0.038	4.333	-0.577	-0.419	-0.001	-0.012	-0.145	0.000
12	A	14	GLN	0	-0.008	0.009	2.256	-4.686	-3.168	5.040	-1.836	-4.721	-0.008
13	A	15	TYR	0	-0.010	-0.029	4.988	0.010	0.161	-0.001	-0.015	-0.135	0.000
14	A	16	TYR	0	0.020	0.001	6.393	0.019	0.019	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.029	-0.006	8.531	0.040	0.040	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.962	-0.971	9.309	-0.716	-0.716	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.035	-0.005	8.357	0.021	0.021	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.015	-0.003	11.899	0.025	0.025	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.009	0.005	8.845	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.044	0.030	13.417	0.023	0.023	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.089	-0.037	16.361	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.025	-0.020	18.988	0.031	0.031	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.010	-0.006	16.712	0.027	0.027	0.000	0.000	0.000	0.000
24	A	26	GLN	0	0.002	-0.001	12.476	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.026	-0.012	12.287	0.063	0.063	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.032	-0.010	6.879	0.061	0.061	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.983	1.008	7.467	1.163	1.163	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.003	-0.007	4.808	-0.193	-0.193	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.072	0.054	3.299	-2.172	-0.116	0.110	-0.587	-1.580	0.004
30	A	32	PHE	0	-0.040	-0.019	5.572	-0.451	-0.451	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.620	-0.786	2.409	-24.709	-18.392	5.791	-4.494	-7.614	-0.052
32	A	34	THR	0	-0.053	0.001	4.125	0.319	0.662	0.000	-0.037	-0.306	0.000
33	A	35	GLY	0	0.022	-0.013	2.068	1.815	1.282	2.828	-0.977	-1.318	-0.003
34	A	36	SER	0	-0.088	-0.062	2.489	2.205	4.867	3.549	-0.869	-5.342	0.003
35	A	37	SER	0	-0.008	-0.030	4.028	-1.985	-1.659	0.007	-0.127	-0.207	0.000
36	A	38	ASN	0	-0.006	-0.004	5.095	0.448	0.448	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.037	0.032	5.245	-0.881	-0.881	0.000	0.000	0.000	0.000
38	A	40	TRP	0	0.017	-0.015	2.395	-6.641	-2.012	5.101	-2.089	-7.641	-0.013
39	A	41	VAL	0	0.019	0.023	3.245	-2.437	-0.845	0.129	-0.622	-1.100	-0.005
40	A	42	PRO	0	0.000	0.042	2.153	-1.043	0.154	3.366	-1.062	-3.501	0.008
41	A	43	SER	0	0.011	-0.058	3.825	-1.095	-0.863	0.009	-0.042	-0.199	0.000
42	A	44	SER	0	0.014	0.015	7.490	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.906	0.935	10.196	-0.875	-0.875	0.000	0.000	0.000	0.000
44	A	53	CYS	0	-0.057	-0.022	3.524	-2.135	-1.153	0.019	-0.355	-0.646	-0.002
45	A	47	SER	0	-0.005	0.019	8.875	-0.364	-0.364	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.951	0.963	9.547	-0.355	-0.355	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.018	-0.015	10.996	-0.099	-0.099	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.048	-0.068	7.260	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	51	THR	0	0.040	0.013	7.330	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.014	-0.009	3.551	-1.154	-0.481	0.035	-0.303	-0.405	0.003
51	A	54	VAL	0	-0.080	-0.025	5.205	-0.227	-0.193	-0.001	-0.002	-0.031	0.000
52	A	55	TYR	0	-0.079	-0.048	6.985	0.086	0.086	0.000	0.000	0.000	0.000
53	A	56	HIS	0	0.032	0.034	2.094	-2.561	-1.667	3.614	-1.101	-3.408	-0.005
54	A	57	LYS	1	0.868	0.952	5.407	0.841	0.841	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.017	-0.011	5.451	0.226	0.226	0.000	0.000	0.000	0.000
56	A	59	PHE	0	-0.022	-0.017	7.473	-0.178	-0.178	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.863	-0.924	9.569	0.608	0.608	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.070	0.027	12.835	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.203	-0.113	14.723	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.846	-0.916	15.924	0.163	0.163	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.140	-0.072	16.407	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.008	-0.019	18.322	0.027	0.027	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.114	-0.060	18.352	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	67	TYR	0	0.011	0.025	14.759	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.842	0.922	17.288	-0.293	-0.293	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.032	0.008	16.527	0.013	0.013	0.000	0.000	0.000	0.000
67	A	70	ASN	0	0.009	0.002	14.384	0.039	0.039	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.016	-0.016	14.256	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.029	-0.009	12.777	0.064	0.064	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.836	-0.928	9.684	2.224	2.224	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.062	-0.014	6.926	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.017	-0.013	6.987	0.103	0.103	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.019	-0.010	2.657	-1.531	-0.067	0.370	-0.281	-1.552	0.000
74	A	77	ARG	1	0.964	0.969	5.402	-2.529	-2.529	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.032	0.013	2.663	-2.339	0.634	1.450	-0.723	-3.701	-0.005
76	A	79	SER	0	-0.012	-0.015	5.725	-0.568	-0.568	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.007	0.008	5.976	-0.576	-0.576	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.015	-0.012	8.133	-0.338	-0.338	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.082	-0.035	7.007	0.723	0.723	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.013	0.020	1.978	0.601	-2.686	7.715	-1.127	-3.300	-0.001
81	A	84	SER	0	-0.043	-0.031	4.720	-0.289	-0.180	-0.001	-0.007	-0.102	0.000
82	A	85	GLY	0	0.128	0.050	6.141	0.556	0.556	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.080	-0.003	6.967	-0.265	-0.265	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.022	-0.016	9.090	0.046	0.046	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.063	-0.042	10.891	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	89	GLN	0	0.021	0.018	12.512	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.679	-0.805	14.259	0.275	0.275	0.000	0.000	0.000	0.000
88	A	91	ILE	0	-0.034	-0.007	15.539	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.036	0.007	10.527	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.039	-0.038	14.586	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.039	0.002	12.914	-0.064	-0.064	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.053	0.033	15.221	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	GLY	0	-0.043	-0.035	17.704	0.018	0.018	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.012	0.006	18.613	0.045	0.045	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.001	0.020	18.056	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	99	VAL	0	0.017	0.007	16.808	0.007	0.007	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.046	0.006	16.869	0.008	0.008	0.000	0.000	0.000	0.000
98	A	101	GLN	0	0.026	0.015	11.697	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	102	MET	0	-0.027	-0.009	12.906	0.086	0.086	0.000	0.000	0.000	0.000
100	A	103	PHE	0	-0.027	-0.030	7.881	-0.161	-0.161	0.000	0.000	0.000	0.000
101	A	104	GLY	0	0.065	0.020	5.865	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.745	-0.811	6.183	1.579	1.579	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.025	-0.024	2.202	-0.842	-2.968	8.000	-1.528	-4.346	0.004
104	A	107	THR	0	0.007	-0.021	5.240	-0.978	-0.871	-0.001	-0.008	-0.098	0.000
105	A	108	GLU	-1	-0.871	-0.892	6.442	1.603	1.603	0.000	0.000	0.000	0.000
106	A	109	MET	0	0.012	0.009	1.982	-1.343	-0.365	6.711	-1.721	-5.968	0.019
107	A	110	PRO	0	-0.031	0.009	4.985	-0.720	-0.720	0.000	0.000	0.000	0.000
108	A	111	ALA	0	0.042	0.016	6.586	0.600	0.600	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.013	0.036	6.418	-0.149	-0.149	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.049	-0.004	2.381	-0.964	0.201	1.027	-0.360	-1.832	0.003
111	A	114	PHE	0	0.071	0.011	2.167	-14.192	-5.770	9.048	-4.126	-13.344	0.020
112	A	115	MET	0	-0.042	-0.027	2.921	-5.097	-3.687	0.405	-0.296	-1.519	-0.004
113	A	116	LEU	0	-0.057	-0.030	3.362	-0.877	-0.412	0.011	-0.056	-0.420	0.000
114	A	117	ALA	0	-0.037	0.002	2.165	-2.463	-1.925	6.362	-2.414	-4.486	-0.007
115	A	118	GLU	-1	-0.873	-0.939	3.007	0.289	-1.841	0.233	2.512	-0.615	-0.002
116	A	119	PHE	0	-0.116	-0.071	1.956	-2.663	-5.962	17.105	-3.416	-10.390	-0.007
117	A	120	ASP	-1	-0.757	-0.903	3.176	-5.438	-3.359	0.365	-0.794	-1.650	-0.001
118	A	121	GLY	0	0.026	-0.024	2.128	2.751	2.822	7.233	-1.787	-5.517	-0.014
119	A	122	VAL	0	-0.066	-0.016	2.166	0.786	-4.045	13.069	0.838	-9.076	-0.004
120	A	123	VAL	0	-0.013	0.009	3.768	0.404	0.778	0.012	-0.038	-0.348	0.000
121	A	124	GLY	0	0.016	-0.003	5.175	-0.654	-0.654	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.068	-0.055	5.957	0.778	0.778	0.000	0.000	0.000	0.000
123	A	126	GLY	0	0.008	0.008	6.956	0.169	0.169	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.023	-0.004	7.836	0.178	0.178	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.051	0.041	10.302	0.312	0.312	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.966	-0.978	12.739	0.460	0.460	0.000	0.000	0.000	0.000
127	A	130	GLN	0	-0.064	-0.045	7.334	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.006	0.029	8.393	0.719	0.719	0.000	0.000	0.000	0.000
129	A	132	ILE	0	0.063	0.038	5.893	-0.193	-0.193	0.000	0.000	0.000	0.000
130	A	133	GLY	0	-0.026	-0.017	9.360	-0.270	-0.270	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.863	0.925	12.154	-0.899	-0.899	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.002	-0.012	10.701	-0.177	-0.177	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.013	-0.005	12.393	0.024	0.024	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.010	0.024	10.660	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	138	ILE	0	0.095	0.038	10.318	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	139	PHE	0	0.019	-0.001	12.431	0.006	0.006	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.748	-0.843	14.160	-0.139	-0.139	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.010	-0.029	15.213	0.041	0.041	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.060	-0.022	15.984	0.012	0.012	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.040	-0.005	17.115	0.023	0.023	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.045	-0.027	19.953	0.037	0.037	0.000	0.000	0.000	0.000
142	A	145	GLN	0	-0.086	-0.058	21.347	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.020	-0.001	23.645	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	VAL	0	-0.020	-0.006	23.117	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.027	-0.020	18.566	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.863	0.926	23.186	0.319	0.319	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.804	-0.885	22.129	-0.487	-0.487	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.860	-0.928	18.460	-0.457	-0.457	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.019	-0.007	17.114	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.007	0.000	10.561	0.063	0.063	0.000	0.000	0.000	0.000
151	A	154	SER	0	-0.006	-0.024	14.716	-0.089	-0.089	0.000	0.000	0.000	0.000
152	A	155	PHE	0	-0.040	-0.031	8.226	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.018	-0.027	13.081	0.024	0.024	0.000	0.000	0.000	0.000
154	A	157	TYR	0	-0.030	-0.044	6.833	0.186	0.186	0.000	0.000	0.000	0.000
155	A	158	ASN	0	0.066	0.039	12.749	0.010	0.010	0.000	0.000	0.000	0.000
156	A	159	ARG	1	0.905	0.990	13.567	0.836	0.836	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.800	-0.910	12.576	-1.159	-1.159	0.000	0.000	0.000	0.000
158	A	161	SER	0	-0.042	-0.046	14.887	0.088	0.088	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.886	-0.934	17.669	-0.663	-0.663	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.112	-0.046	17.832	0.097	0.097	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.033	-0.012	19.594	0.057	0.057	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.004	-0.009	19.358	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.077	-0.026	20.683	0.021	0.021	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.022	-0.011	17.544	0.024	0.024	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.040	0.033	13.920	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.053	0.001	13.550	-0.131	-0.131	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.037	-0.028	14.598	0.079	0.079	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.015	0.036	10.287	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.025	-0.022	14.394	0.144	0.144	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.027	0.019	14.507	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.044	-0.028	17.476	0.080	0.080	0.000	0.000	0.000	0.000
172	A	175	GLY	0	0.024	0.017	19.698	0.060	0.060	0.000	0.000	0.000	0.000
173	A	176	SER	0	-0.018	-0.022	19.210	-0.076	-0.076	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.796	-0.881	20.616	-0.610	-0.610	0.000	0.000	0.000	0.000
175	A	178	PRO	0	-0.008	-0.010	22.312	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	179	GLN	0	-0.049	-0.003	24.292	0.020	0.020	0.000	0.000	0.000	0.000
177	A	180	HIS	0	-0.040	-0.038	19.666	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.006	-0.002	20.384	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	182	GLU	-1	-0.863	-0.904	22.184	-0.544	-0.544	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.008	0.000	24.117	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.041	-0.038	25.446	0.030	0.030	0.000	0.000	0.000	0.000
182	A	185	PHE	0	0.016	0.016	18.071	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.069	-0.021	21.071	0.098	0.098	0.000	0.000	0.000	0.000
184	A	187	TYR	0	-0.035	-0.027	19.466	-0.057	-0.057	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.019	0.004	16.451	0.067	0.067	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.020	-0.017	17.286	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.017	0.010	12.731	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.018	-0.007	15.502	0.102	0.102	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.884	0.960	12.305	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	193	THR	0	0.026	-0.005	12.834	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	GLY	0	0.012	0.010	12.566	0.140	0.140	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.001	-0.008	7.094	0.192	0.192	0.000	0.000	0.000	0.000
193	A	196	TRP	0	-0.006	-0.002	7.708	0.139	0.139	0.000	0.000	0.000	0.000
194	A	197	GLN	0	-0.037	-0.032	9.167	-0.254	-0.254	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.001	-0.007	10.891	0.211	0.211	0.000	0.000	0.000	0.000
196	A	199	GLN	0	0.001	-0.008	14.030	0.018	0.018	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.013	0.007	13.638	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.803	0.916	17.350	0.531	0.531	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.068	0.033	19.983	0.022	0.022	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.034	-0.031	16.225	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	204	SER	0	-0.048	-0.051	19.445	0.076	0.076	0.000	0.000	0.000	0.000
202	A	205	VAL	0	0.048	0.037	22.412	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.054	0.042	24.481	0.051	0.051	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.019	-0.005	25.535	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.063	-0.034	27.373	0.031	0.031	0.000	0.000	0.000	0.000
206	A	209	THR	0	0.001	-0.011	23.232	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.008	0.003	24.290	0.034	0.034	0.000	0.000	0.000	0.000
208	A	211	LEU	0	0.044	0.029	19.442	0.005	0.005	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.159	-0.037	15.892	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.818	-0.930	19.150	-0.285	-0.285	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.910	-0.939	22.556	-0.159	-0.159	0.000	0.000	0.000	0.000
212	A	215	GLY	0	-0.049	-0.046	20.249	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	217	LEU	0	0.024	0.010	12.485	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	218	ALA	0	0.043	0.016	10.729	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.004	-0.005	4.303	0.151	0.311	-0.001	-0.009	-0.150	0.000
216	A	220	VAL	0	-0.014	0.001	7.092	-0.487	-0.487	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.788	-0.891	1.778	-19.399	-35.351	28.944	-8.000	-4.992	-0.053
218	A	222	THR	0	0.005	-0.021	4.449	-0.523	-0.276	-0.001	-0.021	-0.225	0.000
219	A	223	GLY	0	0.050	0.039	1.982	2.529	0.964	6.252	-2.376	-2.310	-0.001
220	A	224	ALA	0	-0.035	0.000	2.471	3.561	0.745	5.243	2.380	-4.806	-0.024
221	A	225	SER	0	-0.016	-0.024	2.743	-2.202	-0.569	0.223	-0.563	-1.294	-0.007
222	A	226	TYR	0	-0.056	-0.028	4.895	0.817	0.949	-0.001	-0.007	-0.125	0.000
223	A	227	ILE	0	-0.045	-0.004	7.381	-0.414	-0.414	0.000	0.000	0.000	0.000
224	A	228	SER	0	0.001	-0.002	7.436	0.356	0.356	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.077	0.030	10.071	-0.074	-0.074	0.000	0.000	0.000	0.000
226	A	230	SER	0	0.028	0.046	11.844	0.055	0.055	0.000	0.000	0.000	0.000
227	A	231	THR	0	0.053	-0.022	13.926	-0.122	-0.122	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.070	-0.049	16.394	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	233	SER	0	-0.021	-0.005	15.549	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	234	ILE	0	-0.039	-0.013	13.251	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.776	-0.868	16.730	-0.198	-0.198	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.774	0.896	19.743	0.269	0.269	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.037	-0.004	16.522	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	238	MET	0	-0.028	0.002	16.403	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.909	-0.941	21.198	-0.254	-0.254	0.000	0.000	0.000	0.000
236	A	240	ALA	0	0.007	0.005	23.144	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	LEU	0	-0.020	-0.014	20.098	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.034	-0.006	24.001	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.016	0.007	20.153	0.015	0.015	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.879	0.927	20.019	0.294	0.294	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.871	0.940	15.788	0.135	0.135	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.779	0.879	11.108	0.735	0.735	0.000	0.000	0.000	0.000
243	A	247	LEU	0	-0.017	-0.015	12.227	0.083	0.083	0.000	0.000	0.000	0.000
244	A	248	PHE	0	0.041	0.027	10.058	0.073	0.073	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.737	-0.854	10.901	-0.838	-0.838	0.000	0.000	0.000	0.000
246	A	250	TYR	0	-0.003	-0.030	12.922	0.158	0.158	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.042	-0.017	15.906	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	252	VAL	0	0.048	0.050	18.328	0.061	0.061	0.000	0.000	0.000	0.000
249	A	253	LYS	1	0.827	0.883	20.895	0.313	0.313	0.000	0.000	0.000	0.000
250	A	291	CYS	0	-0.013	-0.002	17.309	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	255	ASN	0	0.000	0.004	22.488	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	256	GLU	-1	-0.801	-0.874	24.993	-0.349	-0.349	0.000	0.000	0.000	0.000
253	A	257	GLY	0	0.044	0.028	21.855	0.005	0.005	0.000	0.000	0.000	0.000
254	A	258	PRO	0	0.034	0.005	22.730	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	259	THR	0	-0.100	-0.051	24.509	0.010	0.010	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.011	0.011	21.023	0.022	0.022	0.000	0.000	0.000	0.000
257	A	261	PRO	0	0.028	0.015	24.250	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	262	ASP	-1	-0.807	-0.890	23.241	-0.654	-0.654	0.000	0.000	0.000	0.000
259	A	263	ILE	0	-0.014	0.005	17.962	0.046	0.046	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.017	-0.023	19.623	-0.093	-0.093	0.000	0.000	0.000	0.000
261	A	265	PHE	0	0.066	0.019	14.135	0.023	0.023	0.000	0.000	0.000	0.000
262	A	266	HIS	0	0.006	-0.002	17.937	0.008	0.008	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.009	-0.005	13.999	0.054	0.054	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.008	-0.020	17.936	0.030	0.030	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.023	-0.001	19.820	0.046	0.046	0.000	0.000	0.000	0.000
266	A	270	LYS	1	0.860	0.945	21.343	0.629	0.629	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.821	-0.900	21.364	-0.510	-0.510	0.000	0.000	0.000	0.000
268	A	272	TYR	0	-0.030	-0.012	17.683	0.014	0.014	0.000	0.000	0.000	0.000
269	A	273	THR	0	0.025	0.007	18.654	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.053	-0.007	15.144	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	275	THR	0	0.016	-0.017	19.874	0.053	0.053	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.007	0.003	20.122	-0.087	-0.087	0.000	0.000	0.000	0.000
273	A	277	ALA	0	-0.022	-0.028	19.219	-0.068	-0.068	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.781	-0.867	17.695	-0.926	-0.926	0.000	0.000	0.000	0.000
275	A	279	TYR	0	-0.062	-0.054	15.048	-0.158	-0.158	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.052	-0.020	15.328	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	281	PHE	0	0.008	0.017	9.319	-0.048	-0.048	0.000	0.000	0.000	0.000
278	A	282	GLN	0	0.011	0.001	14.859	0.102	0.102	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.819	-0.920	13.923	-0.996	-0.996	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.128	-0.087	17.879	0.083	0.083	0.000	0.000	0.000	0.000
281	A	285	TYR	0	0.108	0.053	21.477	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	286	SER	0	0.002	0.009	23.904	0.048	0.048	0.000	0.000	0.000	0.000
283	A	287	SER	0	-0.002	-0.020	25.057	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.886	0.927	26.359	0.283	0.283	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.951	0.983	18.215	0.633	0.633	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.038	-0.004	19.433	0.023	0.023	0.000	0.000	0.000	0.000
287	A	292	THR	0	0.026	0.005	11.594	0.109	0.109	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.005	0.000	14.992	-0.051	-0.051	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.016	0.017	11.149	-0.040	-0.040	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.013	-0.014	11.582	-0.223	-0.223	0.000	0.000	0.000	0.000
291	A	296	HIS	0	-0.009	-0.011	6.833	0.328	0.328	0.000	0.000	0.000	0.000
292	A	297	ALA	0	-0.004	-0.003	11.405	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.004	-0.016	7.113	0.356	0.356	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.828	-0.877	9.949	0.025	0.025	0.000	0.000	0.000	0.000
295	A	300	ILE	0	-0.008	0.001	5.761	0.371	0.371	0.000	0.000	0.000	0.000
296	A	301	PRO	0	0.020	0.010	7.493	-0.243	-0.243	0.000	0.000	0.000	0.000
297	A	302	PRO	0	0.006	0.020	9.334	0.144	0.144	0.000	0.000	0.000	0.000
298	A	303	PRO	0	-0.057	-0.037	10.208	0.260	0.260	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.048	0.017	5.296	-0.283	-0.283	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.017	0.016	8.692	-0.527	-0.527	0.000	0.000	0.000	0.000
301	A	306	PRO	0	-0.031	-0.032	10.491	0.143	0.143	0.000	0.000	0.000	0.000
302	A	307	THR	0	-0.039	-0.028	8.180	0.003	0.003	0.000	0.000	0.000	0.000
303	A	308	TRP	0	0.056	0.012	10.482	0.021	0.021	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.030	0.003	5.493	-0.039	-0.039	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.036	-0.021	7.632	0.271	0.271	0.000	0.000	0.000	0.000
306	A	311	GLY	0	0.092	0.043	6.697	-0.247	-0.247	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.001	-0.014	7.025	0.673	0.673	0.000	0.000	0.000	0.000
308	A	313	THR	0	-0.046	-0.039	8.885	0.241	0.241	0.000	0.000	0.000	0.000
309	A	314	PHE	0	0.003	0.002	11.238	0.275	0.275	0.000	0.000	0.000	0.000
310	A	315	ILE	0	-0.025	-0.004	8.247	0.212	0.212	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.890	0.959	9.231	2.171	2.171	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.777	0.876	14.343	1.013	1.013	0.000	0.000	0.000	0.000
313	A	318	PHE	0	-0.048	-0.022	15.042	0.193	0.193	0.000	0.000	0.000	0.000
314	A	319	TYR	0	0.081	0.049	14.651	-0.179	-0.179	0.000	0.000	0.000	0.000
315	A	320	THR	0	-0.033	-0.025	11.601	0.021	0.021	0.000	0.000	0.000	0.000
316	A	321	GLU	-1	-0.756	-0.830	14.491	-0.755	-0.755	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.005	-0.009	9.261	0.060	0.060	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.757	-0.882	14.314	-0.444	-0.444	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.840	0.895	12.687	0.405	0.405	0.000	0.000	0.000	0.000
320	A	325	ARG	1	0.840	0.914	16.874	0.496	0.496	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.127	-0.088	20.596	0.089	0.089	0.000	0.000	0.000	0.000
322	A	327	ASN	0	-0.039	-0.011	17.256	0.006	0.006	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.807	0.894	17.089	0.723	0.723	0.000	0.000	0.000	0.000
324	A	329	ILE	0	0.024	0.016	11.101	-0.068	-0.068	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.018	-0.008	15.373	0.125	0.125	0.000	0.000	0.000	0.000
326	A	331	PHE	0	0.027	0.008	12.465	-0.121	-0.121	0.000	0.000	0.000	0.000
327	A	332	ALA	0	0.024	0.010	17.434	0.117	0.117	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.033	-0.010	19.155	-0.086	-0.086	0.000	0.000	0.000	0.000
329	A	334	ALA	0	0.000	-0.010	17.377	0.045	0.045	0.000	0.000	0.000	0.000
330	A	335	ARG	0	-0.020	0.002	19.124	-0.284	-0.284	0.000	0.000	0.000	0.000

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