FMO DATABASE

FMODB ID: 2K37R

Calculation Name: 3G70-A-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1r,5s)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-n-cyclopropyl-n-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ligand 3-letter code: A5T

PDB ID: 3G70

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	-5219726.979431
FMO2-HF: Nuclear repulsion	5087279.402724
FMO2-HF: Total energy	-132447.576708
FMO2-MP2: Total energy	-132827.173016

3D Structure

Snapshot

Ligand structure

A5T

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.
-149.293	-92.327	80.720	-36.246	-101.437	0.149

Interactive mode: IFIE and PIEDA for fragment #331(A:342:A5T )

Summations of interaction energy for fragment #331(A:342:A5T )

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.
-149.293	-92.327	80.72	-36.246	-101.437	-0.149

Interaction energy analysis for fragmet #331(A:342:A5T )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.150 / q_NPA : -0.044

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	8	SER	1	0.719	0.802	19.351	1.198	1.198	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.053	0.039	17.963	-0.096	-0.096	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.018	0.017	13.489	0.173	0.173	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.006	0.005	15.314	-0.186	-0.186	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.057	-0.024	10.235	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.019	-0.004	11.600	0.340	0.340	0.000	0.000	0.000	0.000
7	A	14	ASN	0	0.007	0.010	10.071	-0.712	-0.712	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.036	0.010	5.975	0.422	0.422	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.034	0.009	7.306	-0.332	-0.332	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.825	-0.913	8.699	-1.985	-1.985	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.094	-0.045	3.739	-0.673	-0.433	0.001	-0.025	-0.216	0.000
12	A	19	GLN	0	0.014	0.032	2.865	-4.876	-3.045	1.285	-0.701	-2.416	-0.002
13	A	20	TYR	0	0.028	0.037	5.272	0.966	1.124	-0.001	-0.006	-0.152	0.000
14	A	21	TYR	0	0.009	-0.006	6.600	-0.641	-0.641	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.033	0.005	8.225	0.442	0.442	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.981	-0.978	10.337	-0.752	-0.752	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.035	-0.013	9.699	-0.164	-0.164	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.047	0.020	13.313	0.180	0.180	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.046	-0.023	9.781	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.045	0.020	14.057	0.116	0.116	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.120	-0.037	16.763	-0.133	-0.133	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.036	-0.013	19.915	0.038	0.038	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.004	-0.010	17.256	0.056	0.056	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.028	0.025	12.863	0.140	0.140	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.021	-0.013	13.025	0.061	0.061	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.006	-0.001	7.121	0.250	0.250	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.876	0.949	7.701	1.055	1.055	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.004	0.000	6.261	0.135	0.135	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.066	0.048	2.628	-1.715	-0.128	0.804	-0.337	-2.054	0.002
30	A	37	PHE	0	-0.014	-0.008	4.812	-0.054	0.081	-0.001	-0.006	-0.128	0.000
31	A	38	ASP	-1	-0.744	-0.853	1.798	-44.223	-48.470	20.728	-7.170	-9.310	-0.085
32	A	39	THR	0	-0.018	-0.038	4.893	0.797	0.990	-0.001	-0.015	-0.178	0.000
33	A	40	GLY	0	0.028	0.022	2.373	2.612	3.013	0.866	-0.351	-0.916	0.000
34	A	41	SER	0	-0.053	-0.029	2.339	-0.877	1.998	2.666	-1.394	-4.146	-0.012
35	A	42	SER	0	0.007	-0.015	4.194	-0.449	-0.212	0.003	-0.049	-0.190	0.000
36	A	43	ASN	0	-0.005	0.005	4.923	0.761	0.761	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.011	0.008	5.104	-1.257	-1.137	-0.001	-0.006	-0.113	0.000
38	A	45	TRP	0	-0.011	-0.005	2.553	-4.429	-0.190	1.648	-1.061	-4.827	-0.006
39	A	46	VAL	0	0.022	0.023	3.951	0.062	0.567	0.049	-0.113	-0.441	0.000
40	A	47	PRO	0	0.051	0.026	2.601	-2.404	-0.199	1.302	-0.905	-2.603	0.008
41	A	48	SER	0	-0.004	0.010	4.315	-1.675	-1.628	0.017	0.032	-0.095	0.000
42	A	49	SER	0	0.022	0.012	7.885	0.161	0.161	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.906	0.940	10.738	-1.491	-1.491	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.111	-0.010	4.021	0.345	0.651	-0.001	-0.031	-0.275	0.000
45	A	52	SER	0	0.034	0.030	9.787	-0.302	-0.302	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.010	0.989	10.767	-0.875	-0.875	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.078	-0.052	12.341	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.037	0.028	8.140	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.006	-0.005	8.800	0.023	0.023	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.037	0.017	4.084	-0.501	-0.331	0.000	-0.027	-0.142	0.000
51	A	59	VAL	0	-0.007	-0.002	5.895	-0.360	-0.360	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.061	-0.037	6.462	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.027	-0.013	3.084	-4.850	-2.601	0.379	-0.923	-1.705	-0.008
54	A	62	LYS	1	0.914	0.955	5.708	0.247	0.247	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.013	-0.013	6.165	0.684	0.684	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.024	-0.011	7.985	-0.487	-0.487	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.821	-0.902	9.942	1.165	1.165	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.021	-0.016	13.336	-0.167	-0.167	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.157	-0.096	15.269	-0.146	-0.146	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.867	-0.921	17.017	0.521	0.521	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.101	-0.070	16.666	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.040	-0.030	18.685	0.014	0.014	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.050	-0.023	19.235	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.019	0.028	14.803	0.006	0.006	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.900	0.947	17.858	-0.202	-0.202	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.040	0.023	17.645	0.066	0.066	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.828	0.908	16.014	-0.559	-0.559	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.015	0.002	15.617	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.037	-0.008	14.008	0.014	0.014	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.898	-0.940	12.518	1.429	1.429	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.063	-0.020	7.872	-0.202	-0.202	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.000	-0.016	7.479	0.340	0.340	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.007	0.008	2.008	-2.145	-1.754	3.970	-0.926	-3.434	0.007
74	A	82	ARG	1	0.932	0.956	5.613	-1.943	-1.943	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.053	0.040	2.454	-13.263	-7.855	2.250	-2.304	-5.355	0.019
76	A	84	SER	0	0.025	-0.002	5.781	-0.906	-0.906	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.054	-0.050	7.618	-0.726	-0.726	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.006	0.002	8.220	-0.631	-0.631	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.053	-0.033	7.074	0.689	0.689	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.033	0.022	2.314	-1.544	-0.602	2.395	-0.586	-2.751	0.001
81	A	89	SER	0	-0.029	-0.016	5.036	-0.293	-0.229	-0.001	-0.003	-0.060	0.000
82	A	90	GLY	0	0.081	0.028	7.390	0.490	0.490	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.048	-0.009	8.679	-0.363	-0.363	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.030	-0.012	10.504	0.075	0.075	0.000	0.000	0.000	0.000
85	A	93	SER	0	0.005	-0.010	12.207	-0.078	-0.078	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.011	-0.015	13.811	-0.090	-0.090	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.685	-0.808	14.953	0.377	0.377	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.025	-0.021	16.508	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.015	0.009	12.008	0.047	0.047	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.056	-0.027	15.967	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.065	0.016	13.862	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.092	0.052	16.416	0.009	0.009	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.025	0.037	18.723	0.007	0.007	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.004	0.013	18.962	0.067	0.067	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.022	0.000	19.674	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.015	0.001	16.315	0.015	0.015	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.002	0.012	17.786	0.046	0.046	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.010	-0.009	11.763	-0.176	-0.176	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.023	-0.019	13.256	0.230	0.230	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.008	0.000	8.756	-0.353	-0.353	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.016	0.002	7.230	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.783	-0.878	6.710	2.405	2.405	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.025	-0.027	2.829	-1.735	-1.139	1.690	-0.432	-1.853	0.003
104	A	112	THR	0	0.019	-0.009	5.492	-0.155	-0.070	-0.001	-0.003	-0.082	0.000
105	A	113	GLU	-1	-0.935	-0.954	7.763	2.205	2.205	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.015	-0.003	2.650	-2.202	-0.621	2.598	-1.014	-3.166	0.012
107	A	115	PRO	0	-0.032	0.008	5.640	-0.593	-0.593	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.010	0.000	7.670	0.260	0.260	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.004	0.038	6.912	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.056	0.013	2.823	-3.019	-1.879	2.005	-0.622	-2.522	0.005
111	A	119	PHE	0	0.051	-0.004	2.250	-8.337	-1.410	7.675	-3.382	-11.220	-0.001
112	A	120	MET	0	-0.039	-0.015	3.325	-4.547	-3.597	0.046	-0.116	-0.880	-0.002
113	A	121	LEU	0	-0.027	-0.025	3.776	-1.101	-0.629	0.032	-0.089	-0.415	0.000
114	A	122	ALA	0	-0.022	0.010	2.435	-2.493	-0.596	4.141	-1.973	-4.065	-0.008
115	A	123	GLU	-1	-0.865	-0.934	3.610	-0.918	-1.967	0.173	1.478	-0.602	-0.001
116	A	124	PHE	0	-0.137	-0.074	2.406	-7.529	-2.344	5.001	-2.250	-7.935	0.001
117	A	125	ASP	-1	-0.777	-0.901	3.083	-5.423	-3.286	0.231	-0.647	-1.721	-0.003
118	A	126	GLY	0	0.026	-0.009	2.889	-1.749	0.392	3.988	-1.956	-4.173	-0.012
119	A	127	VAL	0	-0.047	-0.013	2.239	-7.817	-3.384	4.754	-1.832	-7.354	0.007
120	A	128	VAL	0	0.022	0.003	4.910	1.423	1.684	-0.001	-0.018	-0.242	0.000
121	A	129	GLY	0	0.006	0.009	5.574	-1.377	-1.377	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.069	-0.046	6.190	1.818	1.818	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.018	0.018	7.593	0.477	0.477	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.020	-0.010	8.391	0.555	0.555	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.035	0.014	10.976	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.907	-0.955	13.052	-0.889	-0.889	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.060	-0.033	7.554	0.077	0.077	0.000	0.000	0.000	0.000
128	A	136	ALA	0	0.006	0.026	8.587	0.040	0.040	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.009	0.003	5.969	0.255	0.255	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.004	-0.016	9.941	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.875	0.936	12.889	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.022	0.000	11.048	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.005	-0.003	12.400	-0.157	-0.157	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.070	0.043	10.696	0.115	0.115	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.049	0.019	10.712	0.147	0.147	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.026	-0.002	12.845	0.147	0.147	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.821	-0.896	14.763	-1.218	-1.218	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.025	-0.025	15.832	0.166	0.166	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.039	-0.013	16.058	0.094	0.094	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.016	0.012	17.538	0.077	0.077	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.046	-0.026	20.774	0.109	0.109	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.096	-0.054	21.475	0.040	0.040	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.027	-0.005	24.268	0.053	0.053	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.031	-0.014	23.350	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.037	-0.005	19.354	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.933	0.962	23.888	0.876	0.876	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.899	-0.945	22.875	-1.019	-1.019	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.910	-0.947	19.857	-1.086	-1.086	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.013	-0.007	17.618	-0.092	-0.092	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.019	-0.013	10.893	0.065	0.065	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.000	0.015	14.931	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.019	-0.011	8.773	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.029	0.023	13.910	0.095	0.095	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.046	-0.045	7.351	0.162	0.162	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.078	0.057	13.401	0.161	0.161	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.915	0.931	13.541	0.991	0.991	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.853	-0.928	12.296	-1.412	-1.412	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.113	-0.046	14.645	0.151	0.151	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.889	-0.922	17.694	-0.568	-0.568	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.035	-0.048	20.424	-0.038	-0.038	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.023	0.007	19.102	-0.064	-0.064	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.066	-0.025	20.147	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.047	-0.025	18.994	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.008	0.007	17.863	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.050	0.018	14.322	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.063	-0.001	13.935	-0.283	-0.283	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.048	-0.019	14.991	0.219	0.219	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.014	0.032	10.866	-0.156	-0.156	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.019	-0.015	14.348	0.309	0.309	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.008	-0.019	14.111	-0.117	-0.117	0.000	0.000	0.000	0.000
171	A	179	GLY	0	-0.002	-0.019	17.792	0.174	0.174	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.011	0.001	19.965	0.146	0.146	0.000	0.000	0.000	0.000
173	A	181	SER	0	-0.008	-0.002	19.560	-0.239	-0.239	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.881	-0.950	21.079	-1.046	-1.046	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.008	-0.002	22.794	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.037	-0.022	25.187	0.072	0.072	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.001	0.005	20.562	0.040	0.040	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.016	0.011	21.390	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.976	-0.983	23.301	-0.787	-0.787	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.027	-0.011	25.711	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.042	-0.041	26.366	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.011	0.016	18.978	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.028	0.000	22.270	0.128	0.128	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.029	-0.019	20.030	-0.066	-0.066	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.045	-0.019	17.487	0.119	0.119	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.001	0.000	18.002	-0.171	-0.171	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.023	-0.001	13.347	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.057	-0.024	14.951	0.154	0.154	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.945	0.967	13.367	1.095	1.095	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.033	0.020	14.858	-0.125	-0.125	0.000	0.000	0.000	0.000
191	A	199	GLY	0	-0.010	-0.003	13.134	0.174	0.174	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.005	-0.020	7.983	-0.178	-0.178	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.010	0.002	7.945	0.577	0.577	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.049	-0.017	9.482	-0.219	-0.219	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.019	0.006	11.110	0.242	0.242	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.012	-0.016	14.154	0.085	0.085	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.054	-0.012	14.714	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.873	0.908	17.483	0.887	0.887	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.087	0.063	19.991	0.074	0.074	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.023	-0.015	16.720	-0.103	-0.103	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.012	0.007	20.083	0.101	0.101	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.029	0.023	21.872	-0.066	-0.066	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.010	-0.007	23.950	0.052	0.052	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.039	-0.030	26.531	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.027	-0.005	28.106	0.014	0.014	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.011	-0.006	23.907	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.002	0.023	21.942	0.039	0.039	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.014	-0.035	18.426	0.063	0.063	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.087	-0.041	15.664	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.856	-0.935	20.390	-0.431	-0.431	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.988	-0.986	23.095	-0.332	-0.332	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.013	0.008	20.387	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.017	-0.011	12.420	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.040	0.014	11.045	0.034	0.034	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.017	0.001	3.689	-0.120	0.106	0.003	-0.030	-0.199	0.000
216	A	225	VAL	0	0.019	0.011	8.216	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.809	-0.886	2.604	-12.666	-11.880	6.066	-2.344	-4.507	-0.028
218	A	227	THR	0	0.001	-0.032	5.723	-0.417	-0.417	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.033	0.032	2.611	0.809	1.892	0.395	-0.469	-1.009	0.001
220	A	229	ALA	0	-0.041	0.004	2.507	-12.011	-7.164	2.516	-2.541	-4.823	-0.035
221	A	230	SER	0	-0.003	-0.036	2.567	-2.545	-0.587	0.849	-0.908	-1.898	-0.013
222	A	231	TYR	0	-0.025	-0.021	4.260	0.860	1.105	0.000	-0.029	-0.216	0.000
223	A	232	ILE	0	-0.021	0.006	7.556	-0.435	-0.435	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.010	-0.009	6.593	0.520	0.520	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.081	0.035	9.023	-0.248	-0.248	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.033	0.033	11.307	0.182	0.182	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.035	-0.008	12.845	-0.073	-0.073	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.010	-0.002	14.765	-0.072	-0.072	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.026	-0.027	15.435	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.023	-0.008	12.816	-0.062	-0.062	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.935	-0.965	16.150	0.190	0.190	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.935	0.971	19.411	0.186	0.186	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.021	0.013	16.167	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.025	-0.016	15.718	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.977	-0.977	20.577	-0.115	-0.115	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.022	0.012	23.138	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.067	-0.029	19.392	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.002	0.015	23.429	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.047	-0.019	19.654	0.015	0.015	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.912	0.938	21.253	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.953	0.989	16.226	-0.642	-0.642	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.833	0.922	14.971	-0.198	-0.198	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.047	-0.045	16.322	0.006	0.006	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.001	-0.013	11.233	0.176	0.176	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.758	-0.859	11.440	0.234	0.234	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.055	0.021	13.539	0.093	0.093	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.027	-0.014	15.891	-0.091	-0.091	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.094	0.055	18.423	0.035	0.035	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.922	0.962	21.267	0.087	0.087	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.004	0.013	17.732	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.031	-0.017	23.022	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.905	-0.962	25.090	-0.192	-0.192	0.000	0.000	0.000	0.000
253	A	262	GLY	0	-0.011	0.016	22.285	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.022	-0.017	23.004	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.041	-0.021	24.883	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.055	0.003	20.905	0.019	0.019	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.016	0.006	24.006	-0.032	-0.032	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.840	-0.911	22.833	-0.752	-0.752	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.041	-0.021	18.081	0.056	0.056	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.010	0.001	20.417	-0.119	-0.119	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.025	0.007	14.924	0.014	0.014	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.054	0.052	18.864	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.019	-0.001	15.682	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.017	0.002	19.505	0.006	0.006	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.022	-0.018	21.930	0.073	0.073	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.889	0.958	23.044	1.056	1.056	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.832	-0.919	22.539	-0.821	-0.821	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.059	-0.034	18.851	0.003	0.003	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.022	0.013	20.033	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.032	-0.020	15.223	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.031	0.023	19.664	0.105	0.105	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.038	0.017	19.491	-0.104	-0.104	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.001	-0.010	18.919	-0.033	-0.033	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.816	-0.917	16.618	-1.310	-1.310	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.049	-0.047	14.379	-0.183	-0.183	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.027	0.002	15.018	0.072	0.072	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.021	0.021	9.528	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.056	-0.057	15.304	0.117	0.117	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.903	-0.947	14.266	-0.437	-0.437	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.049	-0.038	18.600	0.075	0.075	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.083	0.044	22.258	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.039	-0.012	25.026	0.030	0.030	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.070	0.026	25.542	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.871	0.934	27.461	0.107	0.107	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.936	0.966	22.100	0.091	0.091	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.015	-0.009	20.142	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.060	0.031	11.894	0.049	0.049	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.027	0.017	14.451	-0.112	-0.112	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.014	0.010	10.543	0.044	0.044	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.003	-0.019	10.969	-0.354	-0.354	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.028	-0.008	9.438	0.538	0.538	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.009	-0.004	10.406	-0.204	-0.204	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.001	-0.010	2.724	-0.074	0.797	0.203	-0.159	-0.914	0.001
294	A	304	ASP	-1	-0.858	-0.922	8.684	0.290	0.290	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.033	-0.007	4.761	0.348	0.486	-0.001	-0.003	-0.134	0.000
296	A	306	PRO	0	0.025	0.006	6.651	-0.324	-0.324	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.000	0.025	8.758	-0.194	-0.194	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.049	-0.047	9.547	0.247	0.247	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.011	-0.010	6.073	0.048	0.048	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.059	0.050	9.267	-0.240	-0.240	0.000	0.000	0.000	0.000
301	A	311	PRO	0	-0.010	-0.033	10.016	0.140	0.140	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.061	-0.042	7.793	-0.109	-0.109	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.033	0.026	9.715	0.157	0.157	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.009	-0.002	5.654	-0.202	-0.202	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.018	-0.022	7.677	0.289	0.289	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.067	0.040	7.301	-0.433	-0.433	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.024	0.004	7.180	0.746	0.746	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.055	-0.039	8.748	0.480	0.480	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.035	-0.012	10.927	0.412	0.412	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.015	-0.019	9.200	0.247	0.247	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.862	0.936	9.246	2.983	2.983	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.816	0.929	13.938	1.394	1.394	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.054	-0.027	16.395	0.273	0.273	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.110	0.050	15.771	-0.256	-0.256	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.009	-0.011	12.648	0.085	0.085	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.879	-0.951	15.117	-1.617	-1.617	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.027	-0.009	10.196	0.014	0.014	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.711	-0.874	14.600	-1.168	-1.168	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.878	0.906	13.853	1.657	1.657	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.926	0.981	17.331	0.912	0.912	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.073	-0.045	20.503	0.163	0.163	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.024	-0.003	17.001	-0.068	-0.068	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.878	0.941	17.355	1.215	1.215	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.027	0.016	12.086	-0.142	-0.142	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.006	0.000	16.175	0.194	0.194	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.014	-0.012	13.875	-0.176	-0.176	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.023	0.004	18.931	0.176	0.176	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.043	-0.015	20.124	-0.136	-0.136	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.010	-0.002	18.572	0.060	0.060	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.026	-0.005	20.676	-0.227	-0.227	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:342:A5T )