FMO DATABASE

FMODB ID: Z25RN

Calculation Name: 3G6Z-A-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1r,5s)-n-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-n-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ligand 3-letter code: A7T

PDB ID: 3G6Z

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	-5187521.092486
FMO2-HF: Nuclear repulsion	5055576.956666
FMO2-HF: Total energy	-131944.135821
FMO2-MP2: Total energy	-132323.704837

3D Structure

Snapshot

Ligand structure

A7T

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.
-138.696	-75.664	62.548	-33.020	-92.558	0.183

Interactive mode: IFIE and PIEDA for fragment #331(A:342:A7T )

Summations of interaction energy for fragment #331(A:342:A7T )

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.
-138.696	-75.664	62.548	-33.02	-92.558	-0.183

Interaction energy analysis for fragmet #331(A:342:A7T )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.181 / q_NPA : -0.063

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	0.810	0.901	19.673	0.794	0.794	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.062	0.036	18.236	-0.042	-0.042	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.042	0.029	13.050	0.065	0.065	0.000	0.000	0.000	0.000
4	A	11	ILE	0	-0.001	0.003	15.329	-0.060	-0.060	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.048	-0.024	10.262	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.007	0.010	11.941	0.184	0.184	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.035	-0.016	10.372	-0.221	-0.221	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.060	0.028	5.354	0.090	0.090	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.031	-0.003	7.342	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.803	-0.889	8.964	-0.543	-0.543	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.100	-0.045	4.119	-0.245	-0.059	0.000	-0.014	-0.171	0.000
12	A	19	GLN	0	0.038	0.038	2.934	-4.377	-1.556	0.758	-1.021	-2.558	0.000
13	A	20	TYR	0	0.025	0.024	5.249	0.013	0.122	-0.001	-0.004	-0.105	0.000
14	A	21	TYR	0	0.000	-0.010	6.833	-0.358	-0.358	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.034	0.017	8.440	0.179	0.179	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.972	-0.977	10.402	-1.410	-1.410	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.034	-0.015	9.388	0.073	0.073	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.008	-0.003	12.943	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.016	-0.024	9.085	0.040	0.040	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.050	0.030	13.357	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.103	-0.038	16.263	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.032	0.000	19.780	0.042	0.042	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.002	-0.012	16.834	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.003	0.012	12.807	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.015	-0.010	12.330	0.068	0.068	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.002	-0.007	6.533	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	34	LYS	1	1.004	1.025	6.973	2.555	2.555	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.014	-0.011	6.402	-0.286	-0.286	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.063	0.043	2.593	-1.789	-0.232	0.553	-0.323	-1.786	0.001
30	A	37	PHE	0	-0.005	-0.009	4.743	-0.228	-0.117	-0.001	-0.007	-0.104	0.000
31	A	38	ASP	-1	-0.702	-0.796	1.813	-37.450	-37.657	15.037	-6.551	-8.279	-0.069
32	A	39	THR	0	-0.027	-0.025	4.704	0.075	0.280	-0.001	-0.017	-0.188	0.000
33	A	40	GLY	0	0.031	0.023	2.437	2.171	2.655	0.627	-0.285	-0.827	0.000
34	A	41	SER	0	-0.082	-0.065	2.310	-1.169	2.181	1.934	-1.550	-3.734	-0.014
35	A	42	SER	0	0.008	-0.010	4.247	-0.008	0.176	0.001	-0.031	-0.154	0.000
36	A	43	ASN	0	-0.006	0.012	5.436	0.758	0.758	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.030	0.021	5.528	-0.771	-0.771	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.017	-0.008	2.905	-6.476	-1.765	3.326	-1.726	-6.311	-0.006
39	A	46	VAL	0	0.022	0.010	3.244	0.154	0.852	0.790	-0.341	-1.147	0.001
40	A	47	PRO	0	0.019	0.027	2.091	-0.306	0.112	2.290	0.012	-2.720	-0.002
41	A	48	SER	0	0.007	-0.001	4.390	-0.528	-0.462	0.013	0.026	-0.106	0.000
42	A	49	SER	0	0.023	0.004	7.878	-0.169	-0.169	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.901	0.956	10.999	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.025	0.012	4.092	-1.741	-1.460	0.000	-0.035	-0.246	0.000
45	A	52	SER	0	0.039	0.037	10.195	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.970	0.976	11.440	0.884	0.884	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.000	-0.023	12.789	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.001	0.011	8.856	0.214	0.214	0.000	0.000	0.000	0.000
49	A	56	THR	0	-0.008	-0.031	9.052	-0.278	-0.278	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.016	0.007	3.828	-0.353	-0.169	0.001	-0.021	-0.163	0.000
51	A	59	VAL	0	-0.064	-0.022	6.229	-0.070	-0.070	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.062	-0.042	7.136	0.516	0.516	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.028	0.044	2.878	-4.249	-1.954	1.437	-1.173	-2.560	-0.017
54	A	62	LYS	1	0.877	0.952	5.445	2.222	2.222	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.040	-0.021	6.093	-0.322	-0.322	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.062	-0.035	8.147	0.089	0.089	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.853	-0.934	9.885	-0.243	-0.243	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.005	-0.005	13.281	0.006	0.006	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.124	-0.055	14.766	0.007	0.007	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.857	-0.921	17.033	-0.398	-0.398	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.099	-0.073	16.410	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.038	-0.039	18.364	0.039	0.039	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.070	-0.038	18.363	0.012	0.012	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.019	0.019	13.858	0.017	0.017	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.891	0.947	17.109	0.181	0.181	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.019	0.018	16.943	0.001	0.001	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.826	0.917	15.492	-0.082	-0.082	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.027	0.008	15.122	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.034	-0.022	14.230	0.025	0.025	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.839	-0.918	12.349	0.639	0.639	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.072	-0.040	7.801	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.007	-0.011	7.904	0.137	0.137	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.017	-0.012	2.515	-3.750	-1.807	1.832	-0.880	-2.894	0.009
74	A	82	ARG	1	0.896	0.973	6.308	-3.068	-3.068	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.096	0.033	2.333	-5.528	-2.610	0.958	-0.914	-2.962	0.001
76	A	84	SER	0	-0.014	-0.010	5.882	-1.126	-1.126	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.023	-0.019	7.378	-0.412	-0.412	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.009	-0.009	8.596	-0.805	-0.805	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.038	-0.015	7.764	0.932	0.932	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.031	0.021	2.817	-1.995	-0.425	0.229	-0.463	-1.336	0.003
81	A	89	SER	0	-0.005	-0.016	6.233	-0.053	-0.053	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.053	0.026	7.260	0.014	0.014	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.016	0.027	8.397	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.013	-0.008	9.861	0.003	0.003	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.047	-0.050	11.634	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.002	-0.014	13.140	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.693	-0.802	14.256	-0.277	-0.277	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.019	-0.010	15.790	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.016	0.007	11.226	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.026	-0.016	15.214	0.010	0.010	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.058	0.018	13.585	-0.067	-0.067	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.027	0.017	16.468	0.022	0.022	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.045	-0.026	18.506	0.048	0.048	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.003	0.018	19.086	0.061	0.061	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.001	0.001	19.691	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.012	0.002	17.351	0.032	0.032	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.028	-0.004	17.541	0.020	0.020	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.014	-0.001	12.343	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.022	-0.018	13.411	0.098	0.098	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.014	-0.006	7.940	-0.189	-0.189	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.014	0.004	6.943	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.759	-0.855	5.809	0.562	0.644	-0.001	-0.002	-0.079	0.000
103	A	111	VAL	0	-0.031	-0.026	2.548	-0.871	-1.047	3.105	-0.539	-2.390	0.003
104	A	112	THR	0	-0.012	-0.031	5.275	-0.599	-0.522	-0.001	-0.008	-0.068	0.000
105	A	113	GLU	-1	-0.903	-0.949	7.415	0.750	0.750	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.006	-0.002	2.702	-0.677	1.678	1.437	-0.672	-3.120	0.005
107	A	115	PRO	0	-0.019	0.014	6.075	-0.728	-0.728	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.018	-0.001	7.036	-0.287	-0.287	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.005	0.023	5.985	-0.663	-0.663	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.023	0.004	2.408	-1.507	0.016	0.857	-0.471	-1.909	0.002
111	A	119	PHE	0	0.049	-0.006	2.393	-9.647	-4.221	8.113	-3.002	-10.537	-0.005
112	A	120	MET	0	-0.011	-0.007	2.695	-5.528	-4.018	0.526	-0.662	-1.375	-0.010
113	A	121	LEU	0	-0.060	-0.025	3.481	-0.435	0.109	0.023	-0.076	-0.491	0.000
114	A	122	ALA	0	-0.013	0.007	2.390	-2.113	0.006	2.162	-1.333	-2.948	-0.005
115	A	123	GLU	-1	-0.903	-0.956	3.207	-2.651	-2.557	0.069	0.300	-0.462	-0.001
116	A	124	PHE	0	-0.087	-0.039	2.636	-8.552	-2.739	3.647	-1.793	-7.666	0.000
117	A	125	ASP	-1	-0.801	-0.940	2.593	-11.044	-8.656	0.815	-1.163	-2.039	-0.016
118	A	126	GLY	0	0.012	-0.005	2.738	-3.908	-1.077	2.235	-1.612	-3.454	-0.008
119	A	127	VAL	0	-0.050	-0.015	2.354	-6.348	-1.997	3.221	-1.190	-6.382	0.004
120	A	128	VAL	0	0.033	0.015	5.174	0.230	0.525	-0.001	-0.022	-0.272	0.000
121	A	129	GLY	0	-0.003	0.004	5.975	-0.938	-0.938	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.066	-0.041	6.639	1.289	1.289	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.024	0.015	7.621	0.342	0.342	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.024	0.004	8.397	0.446	0.446	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.069	0.031	10.990	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.966	-1.004	13.277	-0.490	-0.490	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.036	-0.015	7.313	-0.302	-0.302	0.000	0.000	0.000	0.000
128	A	136	ALA	0	0.005	0.028	9.050	0.039	0.039	0.000	0.000	0.000	0.000
129	A	137	ILE	0	-0.015	-0.030	6.258	0.328	0.328	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.003	-0.011	9.833	-0.125	-0.125	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.885	0.943	12.728	0.099	0.099	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.014	0.011	11.232	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.011	-0.008	12.963	-0.100	-0.100	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.049	0.043	11.097	0.067	0.067	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.071	0.024	11.513	0.114	0.114	0.000	0.000	0.000	0.000
136	A	144	PHE	0	-0.004	-0.004	13.410	0.094	0.094	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.828	-0.928	14.739	-0.912	-0.912	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.019	-0.021	15.989	0.140	0.140	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.012	0.006	16.001	0.071	0.071	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.005	0.016	18.997	0.072	0.072	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.109	-0.054	21.350	0.080	0.080	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.036	-0.033	22.244	0.045	0.045	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.046	-0.020	24.793	0.031	0.031	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.029	-0.012	23.280	0.022	0.022	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.070	-0.035	19.432	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.932	0.969	24.067	0.520	0.520	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.903	-0.948	23.035	-0.495	-0.495	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.888	-0.957	19.272	-0.864	-0.864	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.008	-0.002	17.822	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.011	0.002	11.045	0.040	0.040	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.052	0.002	14.974	-0.022	-0.022	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.027	-0.005	8.782	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.031	0.027	13.974	0.076	0.076	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.041	-0.052	7.355	0.011	0.011	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.068	0.048	13.498	0.146	0.146	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.935	0.946	13.424	0.375	0.375	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.838	-0.927	13.033	-0.731	-0.731	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.036	-0.025	15.053	0.082	0.082	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.813	-0.917	15.949	-0.704	-0.704	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.105	-0.044	18.520	0.018	0.018	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.129	-0.086	21.352	0.046	0.046	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.020	0.016	20.097	0.019	0.019	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.000	0.010	16.791	0.017	0.017	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.020	0.005	18.267	-0.049	-0.049	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.043	0.008	14.516	0.003	0.003	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.061	0.011	13.811	-0.066	-0.066	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.065	-0.029	15.030	0.059	0.059	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.021	0.033	10.392	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.033	-0.021	14.766	0.132	0.132	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.017	-0.022	14.444	-0.072	-0.072	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.021	-0.009	18.025	0.097	0.097	0.000	0.000	0.000	0.000
172	A	180	GLY	0	-0.041	-0.028	20.135	0.094	0.094	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.011	0.015	19.723	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.845	-0.938	21.168	-0.636	-0.636	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.040	-0.033	23.073	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.073	-0.033	25.121	0.055	0.055	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.001	0.009	20.523	0.034	0.034	0.000	0.000	0.000	0.000
178	A	186	TYR	0	0.009	0.001	21.460	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.944	-0.962	23.345	-0.359	-0.359	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.030	-0.011	25.642	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.036	-0.035	26.642	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.028	0.025	19.303	0.010	0.010	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.087	-0.032	22.005	0.045	0.045	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.039	-0.028	20.031	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.055	-0.018	17.722	0.085	0.085	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.003	-0.009	18.234	-0.117	-0.117	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.015	0.006	13.069	0.007	0.007	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.046	-0.016	14.394	0.082	0.082	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.934	0.967	13.576	0.280	0.280	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.048	0.015	14.938	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	199	GLY	0	-0.015	-0.007	12.984	0.116	0.116	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.022	-0.016	7.968	-0.116	-0.116	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.027	0.020	8.151	0.497	0.497	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.047	-0.029	9.534	-0.200	-0.200	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.008	-0.002	11.058	0.111	0.111	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.021	-0.015	14.008	0.109	0.109	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.041	-0.013	14.306	-0.093	-0.093	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.863	0.919	17.600	0.221	0.221	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.067	0.046	20.117	0.019	0.019	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.016	-0.010	17.182	-0.046	-0.046	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.036	-0.021	20.334	0.049	0.049	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.054	0.038	21.976	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.001	0.003	24.160	0.007	0.007	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.035	-0.024	27.249	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.041	-0.024	27.660	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.014	-0.002	24.035	0.007	0.007	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.034	0.003	23.335	0.019	0.019	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.022	-0.001	18.534	0.056	0.056	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.090	-0.037	15.837	0.004	0.004	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.849	-0.911	20.458	0.144	0.144	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.959	-0.989	23.231	0.181	0.181	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.057	-0.010	20.565	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	222	LEU	0	0.001	-0.001	12.397	-0.104	-0.104	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.028	0.004	11.069	0.118	0.118	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.020	0.000	3.950	-0.155	0.025	0.001	-0.019	-0.161	0.000
216	A	225	VAL	0	0.015	0.006	8.211	0.141	0.141	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.808	-0.896	2.588	-9.295	-7.495	4.429	-2.202	-4.026	-0.025
218	A	227	THR	0	-0.028	-0.051	5.636	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	228	GLY	0	0.041	0.038	2.667	0.357	1.486	0.415	-0.524	-1.019	0.000
220	A	229	ALA	0	-0.030	0.001	2.701	-6.949	-2.193	1.362	-2.136	-3.981	-0.027
221	A	230	SER	0	0.000	-0.031	2.757	-1.503	0.022	0.354	-0.545	-1.335	-0.007
222	A	231	TYR	0	-0.027	-0.020	4.722	-0.311	-0.140	-0.001	-0.012	-0.158	0.000
223	A	232	ILE	0	-0.026	0.008	7.354	-0.193	-0.193	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.039	-0.021	7.046	0.447	0.447	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.081	0.021	9.023	-0.310	-0.310	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.068	0.080	11.276	0.223	0.223	0.000	0.000	0.000	0.000
227	A	236	THR	0	-0.012	-0.047	12.817	-0.074	-0.074	0.000	0.000	0.000	0.000
228	A	237	SER	0	0.027	0.012	14.880	-0.075	-0.075	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.037	-0.061	15.500	-0.116	-0.116	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.025	-0.009	13.155	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.943	-0.973	16.525	0.726	0.726	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.955	0.980	19.773	-0.396	-0.396	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.003	0.003	16.712	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.029	-0.015	16.124	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.986	-0.988	20.745	0.354	0.354	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.037	-0.012	23.363	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.036	-0.022	19.759	-0.039	-0.039	0.000	0.000	0.000	0.000
238	A	247	GLY	0	-0.023	0.006	24.106	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.032	-0.006	20.312	0.004	0.004	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.943	0.960	22.134	-0.351	-0.351	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.891	0.962	16.053	-1.217	-1.217	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.911	0.965	15.287	-0.590	-0.590	0.000	0.000	0.000	0.000
243	A	252	LEU	0	0.007	-0.005	15.400	0.005	0.005	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.036	0.000	12.051	0.058	0.058	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.872	-0.924	11.922	1.235	1.235	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.033	0.004	14.373	-0.062	-0.062	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.027	-0.020	16.704	-0.045	-0.045	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.082	0.051	19.124	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.913	0.958	21.703	-0.150	-0.150	0.000	0.000	0.000	0.000
250	A	296	CYS	0	-0.070	-0.008	18.017	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.025	-0.009	23.418	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.858	-0.936	26.185	0.139	0.139	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.040	0.043	22.911	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.006	-0.005	23.563	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.123	-0.072	25.247	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.025	-0.004	21.514	0.013	0.013	0.000	0.000	0.000	0.000
257	A	266	PRO	0	-0.005	0.008	24.562	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.854	-0.921	23.342	-0.081	-0.081	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.013	-0.005	17.844	0.045	0.045	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.014	-0.004	20.573	-0.068	-0.068	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.038	0.016	14.915	0.036	0.036	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.087	0.064	18.995	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.024	-0.014	15.979	0.011	0.011	0.000	0.000	0.000	0.000
264	A	273	GLY	0	-0.003	-0.011	19.781	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.057	-0.032	22.142	0.003	0.003	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.946	0.986	22.532	0.452	0.452	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.905	-0.960	22.721	-0.125	-0.125	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.026	-0.011	18.910	-0.044	-0.044	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.016	0.008	19.894	0.014	0.014	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.045	-0.022	15.400	-0.052	-0.052	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.013	-0.005	20.090	0.058	0.058	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.019	-0.001	20.158	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.009	-0.015	19.679	0.012	0.012	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.831	-0.902	17.240	-0.348	-0.348	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.029	-0.036	15.042	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.022	-0.002	15.522	0.119	0.119	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.061	0.037	9.606	-0.050	-0.050	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.049	-0.043	15.595	0.068	0.068	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.864	-0.924	14.936	-0.147	-0.147	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.054	-0.046	18.699	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.078	0.037	22.365	0.030	0.030	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.062	-0.030	24.922	0.011	0.011	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.047	-0.005	25.979	0.013	0.013	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.875	0.950	27.669	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.935	0.975	21.932	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	295	LEU	0	0.008	0.005	20.290	0.001	0.001	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.033	0.016	12.475	0.004	0.004	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.043	0.019	14.913	-0.101	-0.101	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.032	0.002	10.818	0.168	0.168	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.006	-0.007	11.208	-0.092	-0.092	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.021	-0.001	9.516	0.394	0.394	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.014	-0.010	10.879	-0.170	-0.170	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.020	-0.028	5.302	0.675	0.884	-0.001	-0.015	-0.194	0.000
294	A	304	ASP	-1	-0.804	-0.861	8.869	1.256	1.256	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.025	-0.014	4.468	0.290	0.436	-0.001	-0.004	-0.141	0.000
296	A	306	PRO	0	0.021	-0.002	6.711	-0.471	-0.471	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.016	0.038	8.805	-0.185	-0.185	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.031	-0.040	9.466	0.251	0.251	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.006	-0.005	6.032	-0.105	-0.105	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.017	0.031	9.081	-0.203	-0.203	0.000	0.000	0.000	0.000
301	A	311	PRO	0	-0.016	-0.023	10.111	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.056	-0.037	7.705	-0.238	-0.238	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.061	0.033	9.693	0.256	0.256	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.018	-0.006	5.650	-0.175	-0.175	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.021	-0.013	7.735	0.294	0.294	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.089	0.046	6.962	-0.399	-0.399	0.000	0.000	0.000	0.000
307	A	317	ALA	0	-0.003	-0.019	7.202	0.232	0.232	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.059	-0.044	8.905	0.120	0.120	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.018	-0.010	11.369	0.104	0.104	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.010	-0.004	9.301	0.020	0.020	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.867	0.939	9.154	0.845	0.845	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.837	0.952	14.337	0.447	0.447	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.039	-0.021	16.614	0.080	0.080	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.115	0.072	15.846	-0.149	-0.149	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.026	-0.017	12.481	0.067	0.067	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.886	-0.951	15.279	-0.896	-0.896	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.016	-0.012	10.119	0.007	0.007	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.768	-0.894	14.942	-0.682	-0.682	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.931	0.963	14.065	1.108	1.108	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.959	1.000	17.576	0.520	0.520	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.119	-0.068	20.735	0.109	0.109	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.038	-0.013	17.165	-0.036	-0.036	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.904	0.958	17.472	0.620	0.620	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.044	0.022	12.293	-0.103	-0.103	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.013	-0.005	16.383	0.134	0.134	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.010	-0.005	14.127	-0.086	-0.086	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.012	-0.001	19.000	0.090	0.090	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.039	-0.013	20.272	-0.052	-0.052	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.009	-0.006	18.788	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.034	-0.001	20.849	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:342:A7T )