FMO DATABASE

FMODB ID: MM16Z

Calculation Name: 3G72-A-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1s,5r)-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: A6T

PDB ID: 3G72

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	-5288183.818401
FMO2-HF: Nuclear repulsion	5155736.783671
FMO2-HF: Total energy	-132447.034731
FMO2-MP2: Total energy	-132827.295547

3D Structure

Snapshot

Ligand structure

A6T

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.
-129.852	-79.913	105.408	-38.813	-116.532	0.158

Interactive mode: IFIE and PIEDA for fragment #331(A:343:A6T )

Summations of interaction energy for fragment #331(A:343:A6T )

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.
-129.852	-79.913	105.408	-38.813	-116.532	-0.158

Interaction energy analysis for fragmet #331(A:343:A6T )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.157 / q_NPA : -0.036

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	0.790	0.898	18.784	1.105	1.105	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.060	0.035	17.700	-0.080	-0.080	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.018	0.019	12.950	0.126	0.126	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.000	0.000	14.799	-0.152	-0.152	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.062	-0.029	10.107	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.014	0.003	11.830	0.205	0.205	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.077	-0.028	10.073	-0.545	-0.545	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.018	0.003	5.867	0.369	0.369	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.038	0.008	7.261	-0.297	-0.297	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.811	-0.908	8.580	-1.560	-1.560	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.099	-0.042	3.771	-0.454	-0.208	0.001	-0.025	-0.222	0.000
12	A	19	GLN	0	0.010	0.058	2.808	-5.000	-3.004	1.562	-0.806	-2.751	-0.001
13	A	20	TYR	0	0.024	0.010	5.171	0.761	0.948	-0.001	-0.009	-0.177	0.000
14	A	21	TYR	0	0.023	0.000	6.531	-0.628	-0.628	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.051	0.026	8.123	0.346	0.346	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.972	-0.975	10.220	-0.772	-0.772	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.066	-0.029	9.586	-0.155	-0.155	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.036	0.011	13.090	0.157	0.157	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.030	-0.009	9.398	-0.100	-0.100	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.036	0.021	13.663	0.102	0.102	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.109	-0.029	16.277	-0.101	-0.101	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.040	0.000	19.465	0.031	0.031	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.012	-0.019	16.743	0.048	0.048	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.048	0.035	12.607	0.125	0.125	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.021	-0.013	12.732	0.033	0.033	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.000	0.006	7.135	0.238	0.238	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.912	0.966	7.738	0.913	0.913	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.010	-0.008	6.163	0.050	0.050	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.049	0.032	2.418	-1.807	-0.258	0.884	-0.373	-2.060	0.001
30	A	37	PHE	0	-0.010	-0.002	4.551	-0.358	-0.198	-0.001	-0.009	-0.150	0.000
31	A	38	ASP	-1	-0.689	-0.793	1.875	-34.971	-36.653	17.307	-6.602	-9.022	-0.065
32	A	39	THR	0	-0.037	-0.049	4.460	0.093	0.304	0.000	-0.030	-0.181	0.000
33	A	40	GLY	0	0.023	0.012	2.194	1.910	1.513	2.488	-0.697	-1.394	0.000
34	A	41	SER	0	-0.116	-0.091	2.067	-1.006	0.997	5.107	-1.662	-5.448	-0.020
35	A	42	SER	0	0.025	-0.012	4.036	0.428	0.777	0.005	-0.103	-0.252	0.000
36	A	43	ASN	0	-0.036	-0.003	5.017	0.797	0.797	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.036	0.026	5.058	-1.312	-1.194	-0.001	-0.006	-0.111	0.000
38	A	45	TRP	0	-0.003	0.002	2.595	-4.533	-0.207	2.354	-1.181	-5.499	-0.009
39	A	46	VAL	0	0.014	0.017	3.727	0.334	0.933	0.109	-0.134	-0.573	0.001
40	A	47	PRO	0	0.034	0.025	2.608	-2.589	-1.163	2.981	-1.038	-3.369	0.006
41	A	48	SER	0	-0.016	-0.023	4.098	-1.284	-1.317	0.034	0.128	-0.129	0.000
42	A	49	SER	0	0.021	0.012	7.719	0.186	0.186	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.900	0.943	10.597	-0.991	-0.991	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.083	-0.008	3.892	0.249	0.586	0.000	-0.047	-0.291	0.000
45	A	52	SER	0	0.033	0.025	9.585	-0.231	-0.231	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.017	0.994	10.256	-0.639	-0.639	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.074	-0.050	12.001	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	55	TYR	0	0.028	0.028	7.877	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.007	-0.015	8.453	0.021	0.021	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.018	-0.001	3.886	-0.515	-0.289	0.001	-0.050	-0.176	0.000
51	A	59	VAL	0	-0.034	0.001	5.749	-0.327	-0.327	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.078	-0.050	6.797	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.008	0.012	2.389	-3.822	-1.220	2.045	-1.440	-3.208	-0.001
54	A	62	LYS	1	0.897	0.955	5.495	0.229	0.293	-0.001	-0.002	-0.062	0.000
55	A	63	LEU	0	-0.007	-0.013	6.031	0.614	0.614	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.018	-0.016	7.702	-0.412	-0.412	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.834	-0.931	9.657	0.804	0.804	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.016	-0.009	13.011	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.152	-0.076	14.965	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.855	-0.922	16.363	0.332	0.332	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.123	-0.096	16.413	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.039	-0.027	18.363	0.005	0.005	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.066	-0.057	18.684	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.019	0.028	14.482	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.884	0.937	17.777	0.014	0.014	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.047	0.027	17.385	0.031	0.031	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.830	0.905	15.286	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.028	0.015	15.089	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.036	-0.015	13.471	0.029	0.029	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.889	-0.931	12.190	0.828	0.828	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.077	-0.031	7.127	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.004	-0.012	7.368	0.288	0.288	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.004	0.008	2.571	-3.082	-1.250	3.096	-0.843	-4.085	0.009
74	A	82	ARG	1	0.940	0.966	5.836	-0.981	-0.981	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.067	0.033	2.415	-12.305	-7.341	2.391	-2.153	-5.202	0.018
76	A	84	SER	0	0.014	-0.001	5.824	-0.755	-0.755	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.071	-0.073	7.383	-0.628	-0.628	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.021	0.009	8.251	-0.486	-0.486	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.068	-0.041	6.940	0.520	0.520	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.037	0.024	2.225	-1.364	-0.237	2.032	-0.523	-2.636	-0.001
81	A	89	SER	0	-0.044	-0.028	5.049	-0.396	-0.332	-0.001	-0.004	-0.059	0.000
82	A	90	GLY	0	0.097	0.043	7.410	0.423	0.423	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.044	-0.008	8.578	-0.280	-0.280	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.020	-0.002	9.995	0.063	0.063	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.015	-0.025	11.766	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.032	-0.020	13.149	-0.095	-0.095	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.656	-0.761	14.637	0.148	0.148	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.012	-0.015	16.143	-0.114	-0.114	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.008	0.000	11.373	0.026	0.026	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.055	-0.031	15.672	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.074	0.020	13.367	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.050	0.026	15.931	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.052	-0.031	18.217	0.085	0.085	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.041	-0.021	18.535	0.060	0.060	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.052	0.027	19.332	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.020	0.009	15.962	0.013	0.013	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.001	0.018	17.457	0.041	0.041	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.000	0.002	11.578	-0.096	-0.096	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.054	-0.038	13.306	0.175	0.175	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.013	-0.004	8.530	-0.367	-0.367	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.009	-0.007	6.662	0.047	0.047	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.757	-0.852	6.440	1.716	1.716	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.024	-0.022	2.795	-1.623	-1.140	1.964	-0.469	-1.978	0.004
104	A	112	THR	0	0.014	-0.015	5.433	-0.012	0.081	-0.001	-0.003	-0.090	0.000
105	A	113	GLU	-1	-0.904	-0.940	7.604	1.579	1.579	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.005	-0.004	1.967	-1.408	-0.906	5.894	-1.163	-5.232	0.005
107	A	115	PRO	0	-0.028	0.008	5.888	-0.427	-0.427	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.010	0.000	7.424	0.216	0.216	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.001	0.044	6.893	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.059	0.021	2.834	-3.459	-2.215	2.110	-0.658	-2.696	0.004
111	A	119	PHE	0	0.077	0.011	2.293	-8.602	-1.407	7.960	-3.563	-11.592	0.004
112	A	120	MET	0	-0.024	-0.004	3.045	-5.596	-4.336	0.137	-0.243	-1.154	-0.004
113	A	121	LEU	0	-0.046	-0.029	3.632	-1.058	-0.510	0.053	-0.106	-0.495	0.000
114	A	122	ALA	0	-0.021	0.005	2.303	-2.322	-0.790	5.040	-2.078	-4.495	-0.008
115	A	123	GLU	-1	-0.889	-0.962	3.633	-1.336	-2.266	0.183	1.346	-0.599	-0.001
116	A	124	PHE	0	-0.117	-0.065	2.313	-8.039	-2.686	6.024	-2.483	-8.893	0.002
117	A	125	ASP	-1	-0.752	-0.880	3.044	-6.264	-3.845	0.339	-0.793	-1.964	-0.004
118	A	126	GLY	0	0.037	-0.011	2.988	-1.799	0.704	4.218	-2.149	-4.572	-0.013
119	A	127	VAL	0	-0.052	-0.015	2.013	-6.465	-4.788	10.055	-2.290	-9.442	0.005
120	A	128	VAL	0	0.008	0.007	4.694	0.215	0.600	-0.001	-0.027	-0.358	0.000
121	A	129	GLY	0	0.006	0.001	5.554	-1.086	-1.086	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.060	-0.036	6.244	1.714	1.714	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.022	0.016	7.332	0.698	0.698	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.034	-0.005	8.174	0.444	0.444	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.028	0.018	10.548	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.955	-0.995	12.444	-1.022	-1.022	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.030	-0.012	7.815	0.411	0.411	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.019	0.018	8.610	-0.210	-0.210	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.029	0.006	5.453	0.425	0.425	0.000	0.000	0.000	0.000
130	A	138	GLY	0	-0.006	-0.020	9.581	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.886	0.949	12.615	0.705	0.705	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.016	0.001	10.890	0.045	0.045	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.008	-0.010	12.276	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.066	0.050	10.619	0.100	0.100	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.030	0.020	10.751	0.234	0.234	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.045	0.002	12.721	0.192	0.192	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.833	-0.903	14.630	-1.273	-1.273	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.015	-0.037	15.322	0.195	0.195	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.027	-0.009	15.546	0.100	0.100	0.000	0.000	0.000	0.000
140	A	148	ILE	0	0.023	0.011	17.279	0.092	0.092	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.064	-0.034	20.411	0.112	0.112	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.128	-0.079	20.819	0.066	0.066	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.023	-0.003	23.808	0.051	0.051	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.018	-0.007	22.522	0.024	0.024	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.067	-0.021	18.755	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.931	0.977	23.337	0.777	0.777	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.934	-0.973	22.626	-0.803	-0.803	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.879	-0.932	19.586	-0.996	-0.996	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.019	-0.012	17.285	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.022	-0.014	10.566	0.030	0.030	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.008	-0.014	15.038	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.026	-0.028	8.298	0.015	0.015	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.021	0.013	13.690	0.081	0.081	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.040	-0.034	7.030	0.144	0.144	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.058	0.033	13.124	0.162	0.162	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.947	0.964	13.241	0.915	0.915	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.867	-0.919	12.146	-1.081	-1.081	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.034	-0.040	13.480	0.151	0.151	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.815	-0.918	14.672	-1.296	-1.296	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.035	-0.016	17.709	0.129	0.129	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.031	-0.028	19.889	0.004	0.004	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.053	-0.021	22.480	0.027	0.027	0.000	0.000	0.000	0.000
163	A	171	SER	0	0.005	0.028	18.789	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.016	-0.008	17.593	0.006	0.006	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.076	0.041	14.257	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.040	-0.014	13.576	-0.226	-0.226	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.049	-0.022	14.687	0.148	0.148	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.018	0.032	10.742	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.014	-0.004	14.095	0.244	0.244	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.016	-0.009	13.590	-0.101	-0.101	0.000	0.000	0.000	0.000
171	A	179	GLY	0	-0.005	-0.017	17.303	0.148	0.148	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.040	0.002	19.419	0.120	0.120	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.035	0.033	19.095	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.823	-0.912	20.641	-0.891	-0.891	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.006	-0.015	22.223	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.088	-0.035	23.313	0.111	0.111	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.014	-0.016	20.112	0.006	0.006	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.024	0.007	20.991	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.951	-0.972	22.840	-0.597	-0.597	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.032	-0.017	25.155	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.031	-0.027	26.129	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.011	0.013	18.969	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.034	-0.009	21.808	0.061	0.061	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.046	-0.025	19.691	-0.036	-0.036	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.048	-0.019	16.748	0.105	0.105	0.000	0.000	0.000	0.000
186	A	194	ASN	0	0.008	0.004	17.603	-0.134	-0.134	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.042	-0.011	13.109	0.002	0.002	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.044	-0.014	14.009	0.115	0.115	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.924	0.956	13.159	0.922	0.922	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.010	-0.005	14.482	-0.142	-0.142	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.023	-0.006	12.748	0.128	0.128	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.024	-0.026	7.774	-0.204	-0.204	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.015	0.013	7.755	0.532	0.532	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.050	-0.025	9.131	-0.158	-0.158	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.019	0.002	10.770	0.125	0.125	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.003	-0.011	13.893	0.100	0.100	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.051	-0.016	14.369	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.878	0.916	17.292	0.588	0.588	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.060	0.043	19.743	0.051	0.051	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.025	-0.016	16.657	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.029	-0.005	19.900	0.076	0.076	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.015	0.016	21.519	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.031	0.012	23.719	0.031	0.031	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.060	-0.036	25.668	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.024	-0.006	27.255	0.017	0.017	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.020	-0.015	23.741	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.035	0.025	23.410	0.020	0.020	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.000	0.002	18.422	0.048	0.048	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.162	-0.075	15.668	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.890	-0.939	20.246	-0.169	-0.169	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.958	-0.967	23.115	-0.140	-0.140	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.038	-0.007	20.258	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.003	-0.007	12.236	-0.085	-0.085	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.047	0.023	10.923	0.089	0.089	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.033	-0.007	3.525	-0.236	0.027	0.006	-0.045	-0.223	0.000
216	A	225	VAL	0	0.005	0.001	7.902	0.070	0.070	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.798	-0.893	2.270	-3.470	-6.372	11.961	-3.124	-5.936	-0.042
218	A	227	THR	0	-0.002	-0.032	5.101	-0.759	-0.555	-0.001	-0.011	-0.192	0.000
219	A	228	GLY	0	0.048	0.043	2.537	-0.222	0.674	1.174	-0.571	-1.498	0.002
220	A	229	ALA	0	-0.025	0.006	2.422	-10.608	-7.672	5.157	-2.333	-5.760	-0.039
221	A	230	SER	0	0.003	-0.041	2.616	-1.779	-0.265	0.745	-0.400	-1.858	-0.011
222	A	231	TYR	0	-0.039	-0.020	4.327	0.846	1.089	0.000	-0.027	-0.216	0.000
223	A	232	ILE	0	-0.019	0.012	7.112	-0.226	-0.226	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.018	-0.015	6.927	0.486	0.486	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.074	0.028	9.262	-0.245	-0.245	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.038	0.022	11.941	0.198	0.198	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.003	-0.044	13.759	-0.067	-0.067	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.010	-0.001	15.613	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.035	-0.016	15.726	-0.090	-0.090	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.004	0.002	13.216	-0.075	-0.075	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.938	-0.967	16.550	0.417	0.417	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.951	0.980	19.808	-0.112	-0.112	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.024	0.011	16.183	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.032	-0.017	15.597	-0.051	-0.051	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.970	-0.976	20.696	0.042	0.042	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.007	0.007	23.130	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.072	-0.031	19.370	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.018	0.023	23.502	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.058	-0.028	19.513	0.011	0.011	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.874	0.922	20.942	-0.105	-0.105	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.956	0.989	17.396	-0.873	-0.873	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.877	0.951	15.090	-0.382	-0.382	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.063	-0.049	16.117	0.018	0.018	0.000	0.000	0.000	0.000
244	A	253	PHE	0	-0.001	-0.017	11.008	0.180	0.180	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.744	-0.856	11.421	0.601	0.601	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.056	0.019	13.327	0.029	0.029	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.039	-0.022	15.679	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.084	0.053	18.262	0.025	0.025	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.795	0.919	20.965	0.016	0.016	0.000	0.000	0.000	0.000
250	A	296	CYS	0	-0.004	0.012	17.498	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.010	-0.004	22.740	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.815	-0.923	24.518	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.031	0.035	22.096	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.020	-0.015	22.725	-0.025	-0.025	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.118	-0.055	24.581	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.032	0.001	20.341	0.015	0.015	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.029	0.015	23.481	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.851	-0.907	22.557	-0.470	-0.470	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.023	-0.003	17.608	0.054	0.054	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.002	0.032	19.830	-0.095	-0.095	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.025	0.011	14.708	0.032	0.032	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.037	0.035	18.337	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.017	0.001	15.283	0.000	0.000	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.030	0.011	18.987	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.037	-0.022	21.408	0.055	0.055	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.921	0.971	22.200	0.756	0.756	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.817	-0.908	21.893	-0.508	-0.508	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.072	-0.041	17.985	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.002	-0.039	19.217	0.005	0.005	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.036	-0.019	14.651	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.051	0.021	19.378	0.087	0.087	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.051	0.024	19.316	-0.078	-0.078	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.027	-0.018	18.680	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.803	-0.885	16.531	-0.919	-0.919	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.040	-0.063	14.295	-0.121	-0.121	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.038	0.001	14.740	0.074	0.074	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.021	0.008	9.406	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.039	-0.041	15.011	0.108	0.108	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.915	-0.953	13.740	-0.240	-0.240	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.041	-0.031	18.269	0.054	0.054	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.095	0.054	21.919	-0.012	-0.012	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.042	-0.018	24.552	0.024	0.024	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.027	0.000	25.183	0.007	0.007	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.911	0.939	27.042	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.946	0.985	21.613	0.007	0.007	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.025	-0.013	19.620	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.057	0.019	11.754	0.040	0.040	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.023	0.027	14.374	-0.114	-0.114	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.024	-0.006	10.401	0.086	0.086	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.007	-0.015	10.784	-0.270	-0.270	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.036	-0.008	9.585	0.362	0.362	0.000	0.000	0.000	0.000
292	A	302	ALA	0	0.014	0.006	11.165	-0.150	-0.150	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.008	-0.021	4.746	0.398	0.645	-0.001	-0.014	-0.232	0.000
294	A	304	ASP	-1	-0.842	-0.890	9.571	0.747	0.747	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.004	0.011	5.640	0.280	0.280	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.019	0.015	7.112	-0.407	-0.407	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.021	0.032	9.146	-0.177	-0.177	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.045	-0.041	9.853	0.138	0.138	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.019	0.000	5.918	-0.092	-0.092	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.025	0.022	9.183	-0.088	-0.088	0.000	0.000	0.000	0.000
301	A	311	PRO	0	0.007	-0.020	10.232	0.009	0.009	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.072	-0.059	7.865	-0.216	-0.216	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.047	0.034	9.963	0.259	0.259	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.005	0.008	5.579	-0.135	-0.135	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.015	-0.010	7.657	0.142	0.142	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.086	0.045	6.428	-0.309	-0.309	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.003	-0.013	6.674	0.633	0.633	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.044	-0.023	8.585	0.326	0.326	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.019	-0.004	10.762	0.310	0.310	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.018	-0.021	8.645	0.156	0.156	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.869	0.930	8.940	2.344	2.344	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.740	0.878	13.810	1.006	1.006	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.049	-0.020	15.689	0.198	0.198	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.144	0.079	15.174	-0.229	-0.229	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.021	-0.019	12.452	0.118	0.118	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.878	-0.938	14.889	-1.316	-1.316	0.000	0.000	0.000	0.000
317	A	327	PHE	0	0.004	0.004	9.953	0.030	0.030	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.716	-0.870	14.414	-1.010	-1.010	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.892	0.923	13.579	1.586	1.586	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.926	0.981	17.073	0.792	0.792	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.093	-0.056	20.233	0.132	0.132	0.000	0.000	0.000	0.000
322	A	332	ASN	0	0.001	0.020	16.759	-0.059	-0.059	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.878	0.943	17.197	0.970	0.970	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.027	0.005	11.657	-0.115	-0.115	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.009	-0.006	15.898	0.157	0.157	0.000	0.000	0.000	0.000
326	A	336	PHE	0	0.010	0.002	13.255	-0.128	-0.128	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.005	0.000	18.407	0.127	0.127	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.068	-0.025	19.658	-0.102	-0.102	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.022	0.001	18.184	0.033	0.033	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.032	-0.006	20.265	-0.200	-0.200	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:343:A6T )