FMO DATABASE

FMODB ID: 7JV3K

Calculation Name: 3G70-B-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: B

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	332
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5210740.823037
FMO2-HF: Nuclear repulsion	5078292.099174
FMO2-HF: Total energy	-132448.723863
FMO2-MP2: Total energy	-132828.363736

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.
-146.381	-83.859	66.851	-34.218	-95.152	0.109

Interactive mode: IFIE and PIEDA for fragment #332(B:342:A5T )

Summations of interaction energy for fragment #332(B: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.
-146.381	-83.859	66.851	-34.218	-95.152	-0.109

Interaction energy analysis for fragmet #332(B:342:A5T )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.109 / q_NPA : -0.029

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	8	SER	1	0.798	0.899	19.074	0.963	0.963	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.121	0.064	17.917	-0.080	-0.080	0.000	0.000	0.000	0.000
3	B	10	VAL	0	-0.025	-0.007	13.205	0.152	0.152	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.004	0.002	15.306	-0.154	-0.154	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.050	-0.021	10.303	-0.015	-0.015	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.012	-0.012	11.831	0.244	0.244	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.033	-0.013	10.338	-0.425	-0.425	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.044	0.021	6.601	0.198	0.198	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.027	0.010	7.486	-0.226	-0.226	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.820	-0.904	9.168	-1.612	-1.612	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.095	-0.048	4.152	-0.500	-0.336	-0.001	-0.011	-0.152	0.000
12	B	19	GLN	0	0.034	0.045	3.101	-3.592	-2.003	0.487	-0.462	-1.614	-0.001
13	B	20	TYR	0	0.019	0.018	5.500	0.706	0.706	0.000	0.000	0.000	0.000
14	B	21	TYR	0	0.012	-0.001	6.599	-0.601	-0.601	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.058	0.034	8.301	0.267	0.267	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.976	-0.984	10.296	-0.530	-0.530	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.036	-0.010	9.817	-0.125	-0.125	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.007	0.003	13.224	0.144	0.144	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.038	-0.028	9.788	-0.097	-0.097	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.051	0.036	13.874	0.092	0.092	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.105	-0.017	16.712	-0.108	-0.108	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.035	-0.023	19.893	0.025	0.025	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.004	-0.001	16.908	0.052	0.052	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.029	0.031	12.917	0.124	0.124	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.014	-0.013	13.160	0.057	0.057	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.006	-0.001	7.345	0.208	0.208	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.948	0.999	7.708	0.441	0.441	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.018	-0.016	6.265	0.286	0.286	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.069	0.041	2.689	-2.110	-0.571	1.014	-0.377	-2.175	0.002
30	B	37	PHE	0	-0.016	-0.008	4.827	0.014	0.123	-0.001	-0.010	-0.099	0.000
31	B	38	ASP	-1	-0.707	-0.848	1.876	-44.649	-43.042	13.263	-6.210	-8.660	-0.080
32	B	39	THR	0	-0.026	-0.023	4.793	0.632	0.832	-0.001	-0.014	-0.185	0.000
33	B	40	GLY	0	0.026	0.025	2.570	2.563	3.092	0.403	-0.175	-0.758	0.000
34	B	41	SER	0	-0.058	-0.031	2.269	-2.066	1.056	2.974	-1.938	-4.158	-0.017
35	B	42	SER	0	0.012	-0.006	4.191	0.056	0.274	0.002	-0.043	-0.177	0.000
36	B	43	ASN	0	-0.022	-0.014	5.254	0.726	0.726	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.022	0.017	5.344	-1.026	-1.026	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.003	-0.002	2.752	-4.125	-0.056	1.214	-0.998	-4.285	-0.006
39	B	46	VAL	0	0.018	0.020	3.840	0.600	1.088	0.069	-0.120	-0.436	0.001
40	B	47	PRO	0	0.032	0.030	2.638	-2.811	-0.519	1.067	-0.880	-2.479	0.007
41	B	48	SER	0	-0.018	-0.012	4.285	-1.408	-1.384	0.019	0.042	-0.085	0.000
42	B	49	SER	0	0.027	0.000	7.901	0.073	0.073	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.884	0.938	10.967	-1.205	-1.205	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.062	0.002	3.795	0.397	0.715	0.002	-0.057	-0.263	0.000
45	B	52	SER	0	0.015	0.013	9.835	-0.271	-0.271	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.954	0.959	10.742	-1.145	-1.145	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.017	0.003	12.451	-0.071	-0.071	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.028	0.013	7.973	0.037	0.037	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.026	-0.010	8.436	0.080	0.080	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.017	-0.003	4.054	-0.368	-0.206	0.000	-0.035	-0.127	0.000
51	B	59	VAL	0	-0.060	-0.009	5.719	-0.284	-0.284	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.031	-0.029	7.356	-0.049	-0.049	0.000	0.000	0.000	0.000
53	B	61	HIS	0	0.011	0.042	2.668	-4.680	-1.571	0.784	-1.330	-2.562	-0.005
54	B	62	LYS	1	0.855	0.933	5.625	-0.074	-0.037	-0.001	-0.001	-0.034	0.000
55	B	63	LEU	0	-0.048	-0.032	6.138	0.617	0.617	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.032	-0.010	8.100	-0.394	-0.394	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.836	-0.894	10.048	0.894	0.894	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.010	-0.014	13.561	-0.137	-0.137	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.133	-0.088	15.174	-0.127	-0.127	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.872	-0.927	16.796	0.445	0.445	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.110	-0.063	16.649	-0.100	-0.100	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.030	-0.028	18.652	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.041	-0.015	19.141	-0.035	-0.035	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.006	0.022	14.471	-0.035	-0.035	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.898	0.950	17.686	-0.182	-0.182	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.043	0.028	17.577	0.074	0.074	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.812	0.882	15.700	-0.422	-0.422	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.023	0.000	15.281	-0.039	-0.039	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.042	0.001	14.380	0.024	0.024	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.891	-0.937	12.398	1.169	1.169	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.062	-0.040	8.040	-0.188	-0.188	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.024	0.001	7.809	0.257	0.257	0.000	0.000	0.000	0.000
73	B	81	LEU	0	0.006	0.011	2.547	-2.428	-0.606	0.656	-0.521	-1.957	0.004
74	B	82	ARG	1	0.931	0.958	6.371	-1.529	-1.529	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.058	0.038	2.308	-13.348	-7.658	2.350	-2.381	-5.659	0.014
76	B	84	SER	0	0.005	-0.003	5.687	-0.924	-0.924	0.000	0.000	0.000	0.000
77	B	85	THR	0	-0.043	-0.047	7.169	-0.867	-0.867	0.000	0.000	0.000	0.000
78	B	86	GLY	0	-0.003	-0.005	8.126	-0.674	-0.674	0.000	0.000	0.000	0.000
79	B	87	THR	0	-0.053	-0.031	7.152	0.596	0.596	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.046	0.027	2.380	-1.318	-0.088	0.960	-0.343	-1.848	0.002
81	B	89	SER	0	-0.001	-0.008	5.533	-0.327	-0.327	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.080	0.034	7.300	0.448	0.448	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.049	0.009	8.481	-0.320	-0.320	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.014	-0.001	10.095	0.092	0.092	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.014	-0.011	11.986	-0.065	-0.065	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.022	-0.028	13.552	-0.085	-0.085	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.705	-0.851	14.759	0.384	0.384	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.015	-0.004	16.401	-0.100	-0.100	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.024	0.011	11.633	0.055	0.055	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.023	-0.019	15.786	-0.101	-0.101	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.048	0.010	13.706	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.048	0.025	16.369	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.041	-0.026	18.411	0.022	0.022	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.014	0.004	19.101	0.074	0.074	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.012	-0.001	19.400	-0.024	-0.024	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.038	0.016	16.505	-0.017	-0.017	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.034	-0.008	17.708	0.065	0.065	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.002	0.013	11.819	-0.153	-0.153	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.034	-0.023	13.592	0.184	0.184	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.005	0.001	8.662	-0.309	-0.309	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.016	-0.002	6.958	-0.071	-0.071	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.775	-0.887	6.714	2.133	2.133	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.015	-0.019	2.676	-1.526	-1.362	2.604	-0.591	-2.177	0.006
104	B	112	THR	0	-0.004	-0.021	5.405	-0.081	-0.001	-0.001	-0.004	-0.075	0.000
105	B	113	GLU	-1	-0.940	-0.975	7.563	1.715	1.715	0.000	0.000	0.000	0.000
106	B	114	MET	0	-0.004	-0.007	2.591	-3.186	-1.447	3.254	-1.170	-3.823	0.012
107	B	115	PRO	0	-0.033	0.007	6.126	-0.434	-0.434	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.021	0.008	7.608	0.121	0.121	0.000	0.000	0.000	0.000
109	B	117	LEU	0	-0.004	0.034	7.139	-0.124	-0.124	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.047	0.013	2.848	-2.998	-1.578	1.766	-0.617	-2.568	0.004
111	B	119	PHE	0	0.037	-0.007	2.400	-8.161	-0.997	5.744	-2.916	-9.992	0.006
112	B	120	MET	0	-0.009	-0.009	3.011	-5.530	-4.223	0.164	-0.301	-1.170	-0.004
113	B	121	LEU	0	-0.074	-0.029	4.564	-0.795	-0.552	0.000	-0.032	-0.211	0.000
114	B	122	ALA	0	0.001	0.012	2.569	-1.569	-0.415	3.967	-1.434	-3.686	-0.005
115	B	123	GLU	-1	-0.898	-0.950	3.711	-1.539	-2.094	0.118	0.871	-0.434	-0.001
116	B	124	PHE	0	-0.096	-0.054	2.160	-7.185	-3.419	7.347	-2.545	-8.569	0.006
117	B	125	ASP	-1	-0.796	-0.928	3.228	-5.465	-3.414	0.258	-0.634	-1.675	-0.002
118	B	126	GLY	0	0.021	-0.006	3.037	-2.082	0.801	3.493	-1.866	-4.510	-0.011
119	B	127	VAL	0	-0.045	-0.001	2.292	-8.672	-3.453	4.804	-2.041	-7.982	0.015
120	B	128	VAL	0	0.014	-0.008	4.828	0.725	1.052	-0.001	-0.024	-0.302	0.000
121	B	129	GLY	0	-0.001	0.012	5.532	-1.501	-1.501	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.073	-0.055	6.246	1.682	1.682	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.022	0.006	7.472	0.478	0.478	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.026	0.004	8.416	0.578	0.578	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.057	0.012	10.700	-0.100	-0.100	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.938	-0.977	12.763	-0.939	-0.939	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.045	-0.019	6.800	-0.508	-0.508	0.000	0.000	0.000	0.000
128	B	136	ALA	0	-0.007	0.028	8.615	0.057	0.057	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.032	0.011	5.913	0.326	0.326	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.008	-0.012	9.839	-0.055	-0.055	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.865	0.926	12.626	0.006	0.006	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.002	0.010	11.010	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.006	0.002	12.686	-0.160	-0.160	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.079	0.042	10.922	0.118	0.118	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.046	0.018	11.143	0.154	0.154	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.020	0.001	12.953	0.136	0.136	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.835	-0.906	14.716	-1.199	-1.199	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.034	-0.040	15.481	0.183	0.183	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.046	-0.020	15.946	0.092	0.092	0.000	0.000	0.000	0.000
140	B	148	ILE	0	0.017	0.008	17.641	0.069	0.069	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.053	-0.022	20.873	0.093	0.093	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.084	-0.039	21.070	0.060	0.060	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.022	0.013	24.097	0.041	0.041	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.016	-0.014	22.987	0.028	0.028	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.067	-0.033	19.370	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.879	0.947	23.970	0.916	0.916	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.887	-0.952	23.017	-0.900	-0.900	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.884	-0.932	19.920	-0.973	-0.973	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.001	-0.004	17.665	-0.086	-0.086	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.027	-0.009	11.123	0.087	0.087	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.044	-0.006	15.171	-0.101	-0.101	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.018	-0.021	8.567	-0.049	-0.049	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.035	0.029	13.919	0.052	0.052	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.044	-0.055	7.232	0.104	0.104	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.046	0.028	13.995	0.117	0.117	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.923	0.948	13.978	0.810	0.810	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.823	-0.906	12.660	-1.084	-1.084	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.120	-0.074	14.781	0.120	0.120	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.834	-0.903	17.762	-0.490	-0.490	0.000	0.000	0.000	0.000
160	B	168	ASN	0	0.025	0.009	19.621	-0.074	-0.074	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.083	-0.052	20.526	-0.012	-0.012	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.040	-0.017	20.922	0.056	0.056	0.000	0.000	0.000	0.000
163	B	171	SER	0	-0.064	-0.034	21.051	-0.052	-0.052	0.000	0.000	0.000	0.000
164	B	172	LEU	0	0.002	0.008	18.632	-0.053	-0.053	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.061	0.041	14.621	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.038	-0.005	14.164	-0.231	-0.231	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.073	-0.041	14.789	0.147	0.147	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.024	0.039	10.062	-0.127	-0.127	0.000	0.000	0.000	0.000
169	B	177	VAL	0	0.000	0.005	14.391	0.266	0.266	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.017	-0.025	14.173	-0.146	-0.146	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.017	-0.008	17.839	0.154	0.154	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.034	-0.028	19.870	0.123	0.123	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.001	0.003	19.640	-0.201	-0.201	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.851	-0.934	20.917	-0.865	-0.865	0.000	0.000	0.000	0.000
175	B	183	PRO	0	-0.006	-0.014	22.722	-0.037	-0.037	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.070	-0.039	24.341	0.055	0.055	0.000	0.000	0.000	0.000
177	B	185	HIS	0	0.006	0.005	20.377	0.045	0.045	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.017	0.008	21.506	-0.089	-0.089	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.939	-0.966	23.399	-0.667	-0.667	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.030	-0.016	25.655	-0.033	-0.033	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.046	-0.039	26.727	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.029	0.020	19.523	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.082	-0.022	22.521	0.092	0.092	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.046	-0.043	19.997	-0.055	-0.055	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.053	-0.017	18.101	0.114	0.114	0.000	0.000	0.000	0.000
186	B	194	ASN	0	0.006	-0.009	18.306	-0.147	-0.147	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.038	-0.006	13.312	-0.016	-0.016	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.044	-0.016	15.393	0.136	0.136	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.935	0.963	13.939	0.920	0.920	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.040	0.017	14.884	-0.104	-0.104	0.000	0.000	0.000	0.000
191	B	199	GLY	0	-0.005	-0.007	13.002	0.121	0.121	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.018	-0.014	8.122	-0.188	-0.188	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.030	0.014	8.107	0.594	0.594	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.039	-0.026	9.792	-0.190	-0.190	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.011	0.006	11.366	0.202	0.202	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.003	-0.007	14.539	0.049	0.049	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.031	0.008	14.899	-0.105	-0.105	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.805	0.903	18.059	0.704	0.704	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.065	0.038	20.463	0.057	0.057	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.025	-0.008	17.259	-0.080	-0.080	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.009	0.002	20.583	0.085	0.085	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.021	0.023	22.417	-0.054	-0.054	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.009	-0.001	24.575	0.045	0.045	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.050	-0.032	27.327	-0.019	-0.019	0.000	0.000	0.000	0.000
205	B	213	SER	0	-0.017	-0.002	28.688	0.010	0.010	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.005	-0.003	24.248	-0.019	-0.019	0.000	0.000	0.000	0.000
207	B	215	LEU	0	-0.047	-0.005	22.037	0.035	0.035	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.009	-0.016	18.523	0.041	0.041	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.103	-0.042	15.903	-0.040	-0.040	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.836	-0.913	20.874	-0.351	-0.351	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.987	-0.997	23.479	-0.247	-0.247	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.045	-0.006	20.726	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.013	-0.006	12.566	-0.066	-0.066	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.025	0.006	11.504	0.051	0.051	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.024	-0.009	4.098	-0.066	0.098	0.000	-0.012	-0.152	0.000
216	B	225	VAL	0	0.020	0.009	8.643	0.004	0.004	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.813	-0.905	2.724	-8.291	-8.774	5.528	-1.539	-3.506	-0.014
218	B	227	THR	0	-0.024	-0.033	5.860	-0.330	-0.330	0.000	0.000	0.000	0.000
219	B	228	GLY	0	0.025	0.036	2.871	1.025	1.969	0.262	-0.341	-0.865	0.000
220	B	229	ALA	0	-0.012	0.011	2.491	-10.423	-5.985	2.116	-2.476	-4.078	-0.035
221	B	230	SER	0	-0.032	-0.056	2.970	-1.517	0.082	0.157	-0.612	-1.143	-0.007
222	B	231	TYR	0	-0.017	-0.011	4.658	0.721	0.889	-0.001	-0.011	-0.156	0.000
223	B	232	ILE	0	-0.035	0.006	7.910	-0.268	-0.268	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.022	-0.016	7.309	0.403	0.403	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.075	0.030	9.618	-0.184	-0.184	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.037	0.018	11.575	0.140	0.140	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.008	-0.023	13.147	-0.085	-0.085	0.000	0.000	0.000	0.000
228	B	237	SER	0	-0.003	0.000	15.113	-0.071	-0.071	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.012	-0.001	15.459	-0.060	-0.060	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.023	-0.009	13.150	-0.061	-0.061	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.917	-0.963	16.537	0.177	0.177	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.969	0.985	19.646	0.148	0.148	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.004	-0.003	16.932	-0.020	-0.020	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.033	-0.018	15.932	-0.025	-0.025	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.990	-0.985	20.948	-0.075	-0.075	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.013	-0.009	23.814	-0.002	-0.002	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.047	-0.020	19.689	-0.015	-0.015	0.000	0.000	0.000	0.000
238	B	247	GLY	0	0.010	0.021	23.781	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.024	-0.005	19.784	0.017	0.017	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.913	0.949	21.552	0.013	0.013	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.960	0.985	16.204	-0.484	-0.484	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.872	0.939	15.617	-0.057	-0.057	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.049	-0.037	16.214	0.009	0.009	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.000	-0.009	11.557	0.114	0.114	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.758	-0.842	11.912	0.029	0.029	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.041	0.020	14.013	0.109	0.109	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.040	-0.022	16.561	-0.068	-0.068	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.077	0.041	19.148	0.030	0.030	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.962	0.981	21.963	0.090	0.090	0.000	0.000	0.000	0.000
250	B	259	CYS	0	0.013	0.024	21.673	-0.018	-0.018	0.000	0.000	0.000	0.000
251	B	260	ASN	0	-0.001	-0.014	23.861	-0.025	-0.025	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.939	-0.972	26.382	-0.178	-0.178	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.030	0.039	23.141	-0.011	-0.011	0.000	0.000	0.000	0.000
254	B	263	PRO	0	0.004	0.017	23.750	-0.028	-0.028	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.102	-0.042	25.686	0.001	0.001	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.002	0.011	21.725	0.016	0.016	0.000	0.000	0.000	0.000
257	B	266	PRO	0	0.007	0.016	24.592	-0.025	-0.025	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.831	-0.903	23.311	-0.608	-0.608	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.017	-0.002	18.371	0.046	0.046	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.012	-0.002	21.165	-0.087	-0.087	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.026	0.005	15.548	0.004	0.004	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.083	0.044	19.437	-0.005	-0.005	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.044	0.010	16.237	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.058	0.011	20.108	0.015	0.015	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.063	-0.042	22.397	0.026	0.026	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.950	1.007	23.315	0.952	0.952	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.883	-0.957	23.226	-0.667	-0.667	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.057	-0.040	19.347	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.032	0.011	20.426	-0.016	-0.016	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.046	-0.025	15.603	-0.061	-0.061	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.001	-0.003	20.214	0.085	0.085	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.028	-0.028	20.244	-0.081	-0.081	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.003	-0.010	19.793	-0.025	-0.025	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.853	-0.929	17.610	-1.004	-1.004	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.049	-0.056	15.032	-0.154	-0.154	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.007	0.005	15.591	0.046	0.046	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.038	0.030	10.085	-0.023	-0.023	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.011	-0.003	16.001	0.090	0.090	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.862	-0.944	15.994	-0.632	-0.632	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.067	-0.038	19.225	0.067	0.067	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.123	0.050	22.744	-0.014	-0.014	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.072	-0.028	25.747	0.027	0.027	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.077	0.020	26.452	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.856	0.940	28.319	0.048	0.048	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.945	0.967	22.781	0.141	0.141	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.020	-0.011	20.564	-0.006	-0.006	0.000	0.000	0.000	0.000
287	B	296	CYS	0	-0.047	-0.049	18.572	0.024	0.024	0.000	0.000	0.000	0.000
288	B	297	THR	0	-0.025	-0.022	13.079	-0.004	-0.004	0.000	0.000	0.000	0.000
289	B	298	LEU	0	0.036	0.017	14.876	-0.071	-0.071	0.000	0.000	0.000	0.000
290	B	299	ALA	0	-0.007	0.014	11.026	0.020	0.020	0.000	0.000	0.000	0.000
291	B	300	ILE	0	-0.006	-0.018	11.192	-0.287	-0.287	0.000	0.000	0.000	0.000
292	B	301	HIS	0	-0.024	-0.002	9.319	0.426	0.426	0.000	0.000	0.000	0.000
293	B	302	ALA	0	-0.003	0.001	10.994	-0.146	-0.146	0.000	0.000	0.000	0.000
294	B	303	MET	0	0.000	-0.011	3.613	-0.229	0.183	0.012	-0.059	-0.365	0.000
295	B	304	ASP	-1	-0.854	-0.912	8.924	0.243	0.243	0.000	0.000	0.000	0.000
296	B	305	ILE	0	-0.025	-0.011	4.937	0.445	0.445	0.000	0.000	0.000	0.000
297	B	306	PRO	0	0.008	0.003	6.081	-0.259	-0.259	0.000	0.000	0.000	0.000
298	B	307	PRO	0	0.025	0.031	8.857	-0.225	-0.225	0.000	0.000	0.000	0.000
299	B	308	PRO	0	-0.045	-0.042	9.328	0.227	0.227	0.000	0.000	0.000	0.000
300	B	309	THR	0	0.021	0.001	5.540	-0.106	-0.106	0.000	0.000	0.000	0.000
301	B	310	GLY	0	0.021	0.028	8.715	-0.222	-0.222	0.000	0.000	0.000	0.000
302	B	311	PRO	0	-0.008	-0.033	9.935	0.100	0.100	0.000	0.000	0.000	0.000
303	B	312	THR	0	-0.062	-0.039	7.757	-0.116	-0.116	0.000	0.000	0.000	0.000
304	B	313	TRP	0	0.051	0.035	9.970	0.134	0.134	0.000	0.000	0.000	0.000
305	B	314	ALA	0	-0.014	0.006	5.998	-0.147	-0.147	0.000	0.000	0.000	0.000
306	B	315	LEU	0	-0.020	-0.012	7.995	0.220	0.220	0.000	0.000	0.000	0.000
307	B	316	GLY	0	0.088	0.047	7.462	-0.394	-0.394	0.000	0.000	0.000	0.000
308	B	317	ALA	0	0.016	-0.009	7.401	0.706	0.706	0.000	0.000	0.000	0.000
309	B	318	THR	0	-0.045	-0.035	9.139	0.373	0.373	0.000	0.000	0.000	0.000
310	B	319	PHE	0	-0.015	-0.011	11.347	0.341	0.341	0.000	0.000	0.000	0.000
311	B	320	ILE	0	-0.006	-0.013	9.573	0.165	0.165	0.000	0.000	0.000	0.000
312	B	321	ARG	1	0.871	0.951	9.569	2.328	2.328	0.000	0.000	0.000	0.000
313	B	322	LYS	1	0.847	0.958	14.542	1.172	1.172	0.000	0.000	0.000	0.000
314	B	323	PHE	0	-0.061	-0.040	16.824	0.224	0.224	0.000	0.000	0.000	0.000
315	B	324	TYR	0	0.097	0.058	16.031	-0.226	-0.226	0.000	0.000	0.000	0.000
316	B	325	THR	0	-0.037	-0.031	12.841	0.062	0.062	0.000	0.000	0.000	0.000
317	B	326	GLU	-1	-0.828	-0.873	15.250	-1.371	-1.371	0.000	0.000	0.000	0.000
318	B	327	PHE	0	-0.010	0.000	10.152	0.023	0.023	0.000	0.000	0.000	0.000
319	B	328	ASP	-1	-0.734	-0.870	14.889	-1.017	-1.017	0.000	0.000	0.000	0.000
320	B	329	ARG	1	0.883	0.912	13.889	1.547	1.547	0.000	0.000	0.000	0.000
321	B	330	ARG	1	0.934	0.991	17.513	0.807	0.807	0.000	0.000	0.000	0.000
322	B	331	ASN	0	-0.108	-0.077	20.671	0.157	0.157	0.000	0.000	0.000	0.000
323	B	332	ASN	0	-0.034	0.000	17.198	-0.060	-0.060	0.000	0.000	0.000	0.000
324	B	333	ARG	1	0.883	0.935	17.576	1.044	1.044	0.000	0.000	0.000	0.000
325	B	334	ILE	0	0.034	0.021	12.286	-0.106	-0.106	0.000	0.000	0.000	0.000
326	B	335	GLY	0	-0.006	-0.010	16.373	0.167	0.167	0.000	0.000	0.000	0.000
327	B	336	PHE	0	-0.027	-0.010	14.209	-0.142	-0.142	0.000	0.000	0.000	0.000
328	B	337	ALA	0	0.031	0.012	19.145	0.150	0.150	0.000	0.000	0.000	0.000
329	B	338	LEU	0	-0.058	-0.019	20.341	-0.112	-0.112	0.000	0.000	0.000	0.000
330	B	339	ALA	0	0.018	-0.002	18.909	0.035	0.035	0.000	0.000	0.000	0.000
331	B	340	ARG	0	-0.045	-0.004	21.012	-0.173	-0.173	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #332(B:342:A5T )