FMO DATABASE

FMODB ID: P2L6R

Calculation Name: 3G70-A-Xray39

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: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	A5T=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5220356.274923
FMO2-HF: Nuclear repulsion	5087907.956021
FMO2-HF: Total energy	-132448.318902
FMO2-MP2: Total energy	-132827.911419

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.
-409.256	-344.849	86.317	-45.261	-105.461	0.300

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.
-409.256	-344.849	86.317	-45.261	-105.461	-0.3

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 : 1 / q_Mulliken : 0.700 / q_NPA : 0.865

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	0.720	0.803	19.345	15.197	15.197	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.054	0.040	17.956	-0.592	-0.592	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.017	0.016	13.491	0.773	0.773	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.009	0.006	15.317	-0.733	-0.733	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.060	-0.026	10.238	-0.873	-0.873	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.015	-0.002	11.600	1.814	1.814	0.000	0.000	0.000	0.000
7	A	14	ASN	0	0.006	0.009	10.071	-3.479	-3.479	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.037	0.011	5.975	1.526	1.526	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.038	0.011	7.306	-1.776	-1.776	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.822	-0.911	8.699	-20.544	-20.544	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.096	-0.046	3.739	-2.583	-2.354	0.001	-0.026	-0.204	0.000
12	A	19	GLN	0	0.009	0.028	2.865	-8.911	-7.048	1.274	-0.701	-2.436	-0.002
13	A	20	TYR	0	0.029	0.038	5.272	3.313	3.465	-0.001	-0.006	-0.145	0.000
14	A	21	TYR	0	0.006	-0.008	6.601	-2.386	-2.386	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.036	0.007	8.227	2.300	2.300	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.979	-0.977	10.338	-16.635	-16.635	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.037	-0.014	9.699	-0.340	-0.340	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.049	0.021	13.313	0.449	0.449	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.048	-0.024	9.781	-0.258	-0.258	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.046	0.020	14.057	0.344	0.344	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.118	-0.036	16.763	0.040	0.040	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.039	-0.012	19.915	0.283	0.283	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.004	-0.010	17.256	-0.166	-0.166	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.029	0.026	12.863	-0.044	-0.044	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.020	-0.013	13.025	-0.601	-0.601	0.000	0.000	0.000	0.000
26	A	33	PHE	0	-0.006	-0.001	7.121	0.125	0.125	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.878	0.951	7.701	19.938	19.938	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.003	0.000	6.261	-1.072	-1.072	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.060	0.044	2.631	-0.509	1.062	0.796	-0.325	-2.043	0.001
30	A	37	PHE	0	-0.002	-0.001	4.815	-0.719	-0.568	-0.001	-0.006	-0.145	0.000
31	A	38	ASP	-1	-0.739	-0.847	1.784	-145.897	-144.886	18.712	-9.396	-10.326	-0.122
32	A	39	THR	0	-0.001	-0.028	4.894	1.258	1.504	-0.001	-0.013	-0.232	0.000
33	A	40	GLY	0	0.016	0.015	2.389	8.780	9.250	0.804	-0.379	-0.895	-0.001
34	A	41	SER	0	-0.068	-0.041	2.326	-1.935	1.342	2.506	-1.678	-4.105	-0.019
35	A	42	SER	0	0.017	-0.008	4.184	1.027	1.249	0.003	-0.045	-0.179	0.000
36	A	43	ASN	0	0.002	0.010	4.924	2.806	2.806	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.012	0.009	5.105	-3.913	-3.797	-0.001	-0.006	-0.109	0.000
38	A	45	TRP	0	-0.015	-0.007	2.554	-2.886	1.464	1.616	-1.108	-4.857	-0.007
39	A	46	VAL	0	0.025	0.024	3.951	-0.883	-0.377	0.049	-0.111	-0.444	0.000
40	A	47	PRO	0	0.050	0.025	2.601	-2.027	0.162	1.304	-0.890	-2.603	0.008
41	A	48	SER	0	-0.004	0.011	4.315	-0.396	-0.352	0.017	0.032	-0.092	0.000
42	A	49	SER	0	0.023	0.013	7.885	0.066	0.066	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.909	0.942	10.738	12.262	12.262	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.114	-0.012	4.021	-0.569	-0.250	-0.001	-0.031	-0.287	0.000
45	A	52	SER	0	0.035	0.031	9.787	0.317	0.317	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.011	0.989	10.767	9.985	9.985	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.075	-0.051	12.341	0.078	0.078	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.035	0.027	8.140	0.032	0.032	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.007	-0.004	8.800	0.141	0.141	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.033	0.014	4.084	-0.442	-0.265	0.000	-0.027	-0.149	0.000
51	A	59	VAL	0	-0.004	0.000	5.895	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.059	-0.036	6.462	1.101	1.101	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.030	-0.015	3.084	-5.648	-3.374	0.377	-0.944	-1.707	-0.009
54	A	62	LYS	1	0.917	0.957	5.708	17.207	17.207	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.013	-0.014	6.165	-0.303	-0.303	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.025	-0.011	7.985	0.187	0.187	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.821	-0.901	9.942	-11.050	-11.050	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.022	-0.016	13.336	0.135	0.135	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.155	-0.095	15.269	0.368	0.368	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.865	-0.920	17.017	-10.309	-10.309	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.102	-0.070	16.666	0.118	0.118	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.038	-0.029	18.685	0.052	0.052	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.049	-0.022	19.235	0.292	0.292	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.018	0.027	14.803	-0.352	-0.352	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.902	0.948	17.858	11.306	11.306	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.041	0.024	17.645	-0.642	-0.642	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.827	0.907	16.014	13.095	13.095	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.016	0.002	15.617	0.467	0.467	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.037	-0.008	14.006	0.263	0.263	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.896	-0.938	12.516	-13.657	-13.657	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.063	-0.020	7.870	-0.440	-0.440	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.003	-0.014	7.481	0.371	0.371	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.002	0.003	2.010	-1.783	-1.475	3.982	-0.887	-3.403	0.006
74	A	82	ARG	1	0.939	0.960	5.615	18.795	18.795	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.042	0.034	2.456	-10.429	-5.354	2.277	-2.130	-5.221	0.015
76	A	84	SER	0	0.025	-0.003	5.782	1.130	1.130	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.050	-0.048	7.616	0.884	0.884	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.002	0.004	8.221	1.334	1.334	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.053	-0.033	7.074	-1.750	-1.750	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.028	0.019	2.313	-0.939	-0.006	2.403	-0.585	-2.750	0.000
81	A	89	SER	0	-0.029	-0.015	5.036	-0.932	-0.876	-0.001	-0.003	-0.053	0.000
82	A	90	GLY	0	0.081	0.028	7.391	0.464	0.464	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.045	-0.007	8.680	0.208	0.208	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.031	-0.013	10.504	-0.403	-0.403	0.000	0.000	0.000	0.000
85	A	93	SER	0	0.006	-0.009	12.208	1.101	1.101	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.011	-0.015	13.812	-0.286	-0.286	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.685	-0.808	14.953	-12.168	-12.168	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.023	-0.020	16.508	-0.634	-0.634	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.012	0.007	12.008	-0.128	-0.128	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.054	-0.026	15.967	0.165	0.165	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.061	0.014	13.856	-0.768	-0.768	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.092	0.052	16.410	0.416	0.416	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.023	0.038	18.725	0.367	0.367	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.004	0.014	18.957	0.628	0.628	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.023	0.000	19.669	-0.437	-0.437	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.016	0.001	16.315	0.475	0.475	0.000	0.000	0.000	0.000
97	A	105	THR	0	0.000	0.013	17.786	-0.278	-0.278	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.012	-0.010	11.763	0.207	0.207	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.019	-0.017	13.256	0.775	0.775	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.011	-0.001	8.756	-1.577	-1.577	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.015	0.002	7.230	1.128	1.128	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.782	-0.877	6.710	-14.041	-14.041	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.030	-0.030	2.829	-1.140	-0.551	1.694	-0.432	-1.852	0.003
104	A	112	THR	0	0.023	-0.006	5.492	0.591	0.674	-0.001	-0.003	-0.079	0.000
105	A	113	GLU	-1	-0.932	-0.952	7.762	-13.787	-13.787	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.011	-0.006	2.650	-4.632	-3.059	2.597	-0.999	-3.170	0.012
107	A	115	PRO	0	-0.031	0.008	5.641	1.144	1.144	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.013	0.002	7.670	-0.658	-0.658	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.007	0.040	6.912	-0.508	-0.508	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.050	0.009	2.823	-2.025	-0.915	2.014	-0.617	-2.508	0.004
111	A	119	PHE	0	0.045	-0.008	2.250	-8.042	-1.054	7.660	-3.402	-11.246	-0.003
112	A	120	MET	0	-0.032	-0.011	3.325	-3.633	-2.693	0.046	-0.124	-0.862	-0.002
113	A	121	LEU	0	-0.024	-0.023	3.776	0.289	0.740	0.032	-0.089	-0.395	0.000
114	A	122	ALA	0	-0.028	0.006	2.435	-2.980	-1.023	4.126	-1.985	-4.098	-0.009
115	A	123	GLU	-1	-0.859	-0.930	3.610	-18.632	-19.665	0.178	1.447	-0.592	-0.001
116	A	124	PHE	0	-0.140	-0.075	2.406	-6.095	-0.913	5.023	-2.273	-7.932	-0.001
117	A	125	ASP	-1	-0.774	-0.899	3.083	-25.528	-23.382	0.230	-0.650	-1.726	-0.003
118	A	126	GLY	0	0.028	-0.007	2.889	-2.230	-0.063	3.978	-1.962	-4.184	-0.012
119	A	127	VAL	0	-0.059	-0.020	2.236	-9.943	-5.542	4.812	-1.832	-7.381	0.005
120	A	128	VAL	0	0.031	0.009	4.909	4.501	4.771	-0.001	-0.017	-0.252	0.000
121	A	129	GLY	0	-0.005	0.002	5.571	-3.517	-3.517	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.060	-0.041	6.186	6.452	6.452	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.012	0.015	7.582	2.151	2.151	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.014	-0.006	8.381	2.932	2.932	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.038	0.016	10.961	-1.443	-1.443	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.902	-0.952	13.039	-19.698	-19.698	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.064	-0.034	7.562	0.376	0.376	0.000	0.000	0.000	0.000
128	A	136	ALA	0	0.003	0.023	8.588	-2.377	-2.377	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.006	0.001	5.968	2.585	2.585	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.007	-0.014	9.941	0.536	0.536	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.878	0.938	12.890	16.611	16.611	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.022	0.001	11.048	1.065	1.065	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.007	-0.002	12.400	-1.170	-1.170	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.066	0.041	10.691	0.130	0.130	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.049	0.019	10.707	1.410	1.410	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.025	-0.003	12.841	1.251	1.251	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.820	-0.896	14.759	-18.676	-18.676	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.023	-0.025	15.832	1.706	1.706	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.039	-0.013	16.056	0.842	0.842	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.016	0.011	17.532	0.755	0.755	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.045	-0.026	20.770	0.970	0.970	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.096	-0.054	21.475	0.687	0.687	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.026	-0.004	24.268	0.547	0.547	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.030	-0.013	23.348	0.187	0.187	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.039	-0.006	19.353	0.115	0.115	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.935	0.964	23.886	12.448	12.448	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.897	-0.944	22.876	-13.378	-13.378	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.909	-0.947	19.852	-15.140	-15.140	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.013	-0.008	17.618	-0.769	-0.769	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.021	-0.015	10.906	0.280	0.280	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.000	0.015	14.951	-0.544	-0.544	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.014	-0.014	8.767	-0.276	-0.276	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.034	0.026	13.934	0.334	0.334	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.048	-0.045	7.338	0.320	0.320	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.082	0.059	13.401	0.668	0.668	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.915	0.931	13.540	14.261	14.261	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.854	-0.929	12.296	-17.481	-17.481	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.112	-0.045	14.645	1.042	1.042	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.887	-0.921	17.694	-12.003	-12.003	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.033	-0.047	20.424	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.021	0.006	19.103	-0.438	-0.438	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.064	-0.024	20.147	-0.471	-0.471	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.046	-0.024	18.994	0.041	0.041	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.007	0.007	17.864	-0.498	-0.498	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.049	0.017	14.322	-0.213	-0.213	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.061	-0.003	13.935	-1.318	-1.318	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.045	-0.017	14.994	1.033	1.033	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.010	0.029	10.860	-0.762	-0.762	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.016	-0.013	14.341	1.449	1.449	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.011	-0.021	14.106	-0.699	-0.699	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.000	-0.018	17.787	1.049	1.049	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.012	0.003	19.976	0.978	0.978	0.000	0.000	0.000	0.000
173	A	181	SER	0	-0.009	-0.003	19.576	-1.481	-1.481	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.880	-0.950	21.099	-13.237	-13.237	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.009	-0.001	22.787	-0.241	-0.241	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.035	-0.021	25.178	0.553	0.553	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.002	0.004	20.563	0.236	0.236	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.018	0.010	21.242	-0.813	-0.813	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.974	-0.982	23.165	-11.422	-11.422	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.026	-0.011	25.326	-0.260	-0.260	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.041	-0.040	26.014	-0.018	-0.018	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.009	0.015	18.701	-0.145	-0.145	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.026	0.002	21.651	0.830	0.830	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.029	-0.019	20.010	-0.545	-0.545	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.044	-0.019	17.221	0.720	0.720	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.004	0.001	18.008	-1.015	-1.015	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.026	-0.003	13.349	-0.340	-0.340	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.056	-0.023	14.938	1.210	1.210	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.948	0.969	13.378	21.680	21.680	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.033	0.021	14.854	-0.979	-0.979	0.000	0.000	0.000	0.000
191	A	199	GLY	0	-0.009	-0.002	13.125	0.697	0.697	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.009	-0.023	7.979	-1.884	-1.884	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.012	0.003	7.943	3.607	3.607	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.053	-0.020	9.479	-1.266	-1.266	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.022	0.008	11.101	2.030	2.030	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.010	-0.015	14.145	-0.123	-0.123	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.056	-0.014	14.711	-0.175	-0.175	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.875	0.909	17.479	14.258	14.258	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.088	0.064	19.988	0.662	0.662	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.026	-0.017	16.712	-0.677	-0.677	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.010	0.008	20.076	0.616	0.616	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.029	0.022	21.858	-0.583	-0.583	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.009	-0.006	23.938	0.556	0.556	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.038	-0.030	26.523	-0.251	-0.251	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.026	-0.003	28.094	0.268	0.268	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.010	-0.007	23.901	-0.244	-0.244	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.001	0.023	21.926	0.217	0.217	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.014	-0.035	18.410	0.152	0.152	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.088	-0.042	15.652	-0.605	-0.605	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.854	-0.934	20.383	-11.912	-11.912	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.986	-0.984	23.081	-12.560	-12.560	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.013	0.008	20.378	-0.121	-0.121	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.017	-0.011	12.406	0.089	0.089	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.043	0.016	11.040	-0.557	-0.557	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.022	-0.001	3.684	0.692	0.915	0.003	-0.028	-0.198	0.000
216	A	225	VAL	0	0.031	0.018	8.212	-0.661	-0.661	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.790	-0.855	1.794	-141.540	-139.865	13.845	-8.361	-7.159	-0.106
218	A	227	THR	0	0.025	-0.017	4.942	-2.918	-2.726	-0.001	-0.008	-0.183	0.000
219	A	228	GLY	0	0.040	0.033	2.650	7.096	8.276	0.365	-0.497	-1.047	-0.001
220	A	229	ALA	0	-0.072	-0.016	2.496	-17.137	-11.659	2.558	-3.021	-5.015	-0.042
221	A	230	SER	0	0.009	-0.028	2.565	3.206	5.275	0.847	-0.964	-1.953	-0.014
222	A	231	TYR	0	-0.018	-0.017	4.259	4.433	4.687	0.000	-0.029	-0.224	0.000
223	A	232	ILE	0	-0.021	0.007	7.548	-3.447	-3.447	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.017	-0.012	6.700	1.114	1.114	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.085	0.036	9.004	-0.138	-0.138	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.032	0.033	11.284	-0.305	-0.305	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.035	-0.008	12.862	0.456	0.456	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.008	0.000	14.774	0.305	0.305	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.026	-0.027	15.416	0.944	0.944	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.025	-0.010	12.791	0.408	0.408	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.933	-0.964	16.127	-13.239	-13.239	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.938	0.973	19.385	13.534	13.534	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.020	0.013	16.147	0.427	0.427	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.026	-0.016	15.717	0.526	0.526	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.976	-0.976	20.552	-10.711	-10.711	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.023	0.012	23.119	0.364	0.364	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.068	-0.029	19.391	0.253	0.253	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.004	0.017	23.428	0.232	0.232	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.048	-0.019	19.652	0.147	0.147	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.914	0.939	21.251	10.932	10.932	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.951	0.988	16.235	14.686	14.686	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.836	0.923	14.971	15.152	15.152	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.045	-0.043	16.322	-0.264	-0.264	0.000	0.000	0.000	0.000
244	A	253	PHE	0	-0.002	-0.015	11.233	-0.129	-0.129	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.761	-0.862	11.440	-17.358	-17.358	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.055	0.021	13.539	1.315	1.315	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.026	-0.014	15.891	-0.228	-0.228	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.094	0.055	18.423	0.402	0.402	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.924	0.963	21.267	9.894	9.894	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.003	0.013	17.732	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.029	-0.016	23.022	-0.294	-0.294	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.904	-0.961	25.090	-10.448	-10.448	0.000	0.000	0.000	0.000
253	A	262	GLY	0	-0.012	0.015	22.283	-0.144	-0.144	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.022	-0.017	23.004	-0.224	-0.224	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.039	-0.020	24.881	0.152	0.152	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.055	0.003	20.903	0.182	0.182	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.017	0.006	24.005	0.020	0.020	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.839	-0.910	22.832	-13.176	-13.176	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.042	-0.021	18.070	0.149	0.149	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.010	0.001	20.411	-0.489	-0.489	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.023	0.005	14.917	-0.325	-0.325	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.056	0.053	18.864	0.076	0.076	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.017	-0.003	15.683	-0.497	-0.497	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.017	0.002	19.507	0.384	0.384	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.020	-0.017	21.929	0.421	0.421	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.891	0.959	22.492	14.578	14.578	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.831	-0.919	22.308	-14.230	-14.230	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.060	-0.035	18.559	0.436	0.436	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.024	0.014	20.016	-0.313	-0.313	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.035	-0.022	15.223	-0.321	-0.321	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.034	0.024	19.664	0.558	0.558	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.038	0.017	19.490	-0.774	-0.774	0.000	0.000	0.000	0.000
273	A	282	ALA	0	0.001	-0.009	18.918	-0.443	-0.443	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.818	-0.918	16.617	-16.335	-16.335	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.052	-0.049	14.378	-1.404	-1.404	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.025	0.003	15.016	-0.357	-0.357	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.017	0.019	9.528	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.055	-0.057	15.304	0.376	0.376	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.904	-0.948	14.266	-14.561	-14.561	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.047	-0.037	18.600	0.722	0.722	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.083	0.044	22.258	-0.225	-0.225	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.038	-0.011	25.026	0.408	0.408	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.070	0.026	25.542	-0.260	-0.260	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.873	0.935	27.461	8.590	8.590	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.936	0.966	22.100	10.465	10.465	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.015	-0.009	20.143	0.189	0.189	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.058	0.031	11.894	0.498	0.498	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.029	0.019	14.450	0.058	0.058	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.015	0.009	10.542	-0.981	-0.981	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.003	-0.019	10.967	-1.715	-1.715	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.028	-0.007	9.437	2.082	2.082	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.006	-0.002	10.380	-1.082	-1.082	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.009	-0.015	2.737	-0.509	0.337	0.198	-0.147	-0.897	0.000
294	A	304	ASP	-1	-0.852	-0.918	8.692	-19.929	-19.929	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.042	-0.013	4.773	-0.766	-0.639	-0.001	-0.003	-0.123	0.000
296	A	306	PRO	0	0.027	0.007	6.633	2.233	2.233	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.004	0.027	8.764	-1.683	-1.683	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.047	-0.046	9.551	-0.306	-0.306	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.016	-0.012	6.082	1.509	1.509	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.056	0.048	9.278	-0.271	-0.271	0.000	0.000	0.000	0.000
301	A	311	PRO	0	-0.004	-0.029	9.993	1.360	1.360	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.062	-0.042	7.776	1.337	1.337	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.039	0.030	9.705	-0.847	-0.847	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.021	-0.009	5.657	-1.953	-1.953	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.010	-0.017	7.676	2.182	2.182	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.055	0.033	6.825	-2.425	-2.425	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.026	0.005	7.181	4.158	4.158	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.052	-0.037	8.748	2.398	2.398	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.033	-0.011	10.927	2.219	2.219	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.017	-0.021	8.727	1.642	1.642	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.863	0.937	9.245	25.209	25.209	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.820	0.931	13.938	16.649	16.649	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.052	-0.026	15.999	1.730	1.730	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.110	0.050	15.307	-1.483	-1.483	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.012	-0.012	12.167	0.130	0.130	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.877	-0.950	15.060	-17.088	-17.088	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.032	-0.013	9.830	-0.241	-0.241	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.709	-0.873	14.604	-15.233	-15.233	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.875	0.904	13.848	20.225	20.225	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.929	0.983	17.328	13.270	13.270	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.070	-0.043	20.502	1.006	1.006	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.025	-0.004	16.997	-0.736	-0.736	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.880	0.942	17.358	15.168	15.168	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.023	0.013	12.057	-0.873	-0.873	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.003	0.001	16.172	1.122	1.122	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.017	-0.014	13.178	-1.129	-1.129	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.025	0.006	18.331	1.130	1.130	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.042	-0.015	19.670	-0.919	-0.919	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.008	-0.003	18.573	0.493	0.493	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.024	-0.003	20.676	-1.778	-1.778	0.000	0.000	0.000	0.000

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