FMO DATABASE

FMODB ID: 3NV3L

Calculation Name: 3GW5-B-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3r)-3-[(1s)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-n-{(1s)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide

ligand 3-letter code: 72X

PDB ID: 3GW5

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	334
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5225868.794921
FMO2-HF: Nuclear repulsion	5094641.764475
FMO2-HF: Total energy	-131227.030446
FMO2-MP2: Total energy	-131605.983549

3D Structure

Snapshot

Ligand structure

72X

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.
-136.259	-104.327	109.165	-43.230	-97.874	0.174

Interactive mode: IFIE and PIEDA for fragment #334(B:400:72X )

Summations of interaction energy for fragment #334(B:400:72X )

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.
-136.259	-104.327	109.165	-43.23	-97.874	-0.174

Interaction energy analysis for fragmet #334(B:400:72X )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.176 / q_NPA : -0.080

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	0.769	0.883	17.927	1.160	1.160	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.046	0.031	15.685	-0.125	-0.125	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.038	0.018	11.269	0.137	0.137	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.041	0.026	11.676	-0.217	-0.217	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.069	-0.019	5.872	-0.126	-0.126	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.014	0.003	8.015	0.233	0.233	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.035	-0.018	6.814	0.071	0.071	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.060	0.027	5.816	-0.043	-0.043	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.012	-0.002	6.545	0.121	0.121	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.774	-0.873	6.716	-1.315	-1.315	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.094	-0.058	3.907	-1.170	-0.623	0.001	-0.072	-0.475	0.000
12	B	19	GLN	0	0.020	0.040	2.195	-6.681	-1.310	6.468	-4.168	-7.671	-0.002
13	B	20	TYR	0	0.010	0.007	2.131	-7.913	-7.320	5.793	-1.001	-5.384	0.020
14	B	21	TYR	0	0.006	0.000	3.041	-4.618	-2.802	0.190	-0.753	-1.254	-0.006
15	B	22	GLY	0	0.042	0.004	5.523	0.484	0.484	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.961	-0.967	9.101	-0.819	-0.819	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.045	-0.013	10.827	-0.081	-0.081	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.028	0.010	13.864	0.137	0.137	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.013	0.001	12.680	-0.040	-0.040	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.023	0.015	17.080	0.070	0.070	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.134	-0.052	20.553	-0.045	-0.045	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.030	-0.013	24.037	0.034	0.034	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.007	-0.001	19.904	0.015	0.015	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.010	-0.012	17.348	0.038	0.038	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.009	-0.005	15.802	-0.018	-0.018	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.024	-0.023	10.471	0.126	0.126	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.978	1.002	8.133	0.164	0.164	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.005	-0.011	6.384	0.309	0.309	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.050	0.021	2.188	-2.170	-1.457	4.854	-1.079	-4.488	-0.003
30	B	37	PHE	0	-0.003	0.005	4.726	0.416	0.628	-0.001	-0.015	-0.196	0.000
31	B	38	ASP	-1	-0.717	-0.828	1.979	-26.965	-29.805	13.790	-4.755	-6.195	-0.050
32	B	39	THR	0	-0.040	-0.016	4.603	0.915	1.070	-0.001	-0.015	-0.139	0.000
33	B	40	GLY	0	0.038	0.025	2.510	0.282	1.520	1.415	-1.118	-1.535	0.006
34	B	41	SER	0	-0.112	-0.071	2.575	1.091	1.967	1.593	-0.386	-2.083	-0.014
35	B	42	SER	0	0.030	-0.009	4.146	-0.369	-0.257	0.001	-0.030	-0.084	0.000
36	B	43	ASN	0	-0.008	0.011	7.723	0.388	0.388	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.041	0.023	7.582	-0.523	-0.523	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.032	-0.012	2.978	-0.465	0.386	0.078	-0.158	-0.771	0.002
39	B	46	VAL	0	0.023	0.025	7.658	-0.206	-0.206	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.050	0.018	8.578	0.129	0.129	0.000	0.000	0.000	0.000
41	B	48	SER	0	-0.002	-0.007	11.105	-0.150	-0.150	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.010	-0.005	14.542	0.079	0.079	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.853	0.933	17.470	-0.086	-0.086	0.000	0.000	0.000	0.000
44	B	51	CYS	0	-0.048	0.041	12.435	0.084	0.084	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.036	0.036	16.009	-0.042	-0.042	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.941	0.957	16.174	-0.276	-0.276	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.043	-0.029	17.057	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.003	0.014	12.004	0.104	0.104	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.008	-0.032	10.953	-0.012	-0.012	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.055	0.009	8.412	-0.110	-0.110	0.000	0.000	0.000	0.000
51	B	58	CYS	0	0.020	-0.033	9.726	-0.017	-0.017	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.089	-0.044	12.756	-0.115	-0.115	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.083	-0.017	6.933	-0.064	-0.064	0.000	0.000	0.000	0.000
54	B	61	HIS	0	-0.004	0.020	6.403	-0.243	-0.243	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.875	0.951	11.571	0.277	0.277	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.066	-0.035	12.633	0.061	0.061	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.017	-0.004	14.491	-0.073	-0.073	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.848	-0.924	16.093	0.061	0.061	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.026	-0.029	19.796	-0.038	-0.038	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.125	-0.066	21.267	-0.017	-0.017	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.846	-0.902	22.446	-0.078	-0.078	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.108	-0.093	21.646	-0.034	-0.034	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.038	-0.030	23.727	0.015	0.015	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.031	0.000	23.097	0.014	0.014	0.000	0.000	0.000	0.000
65	B	72	TYR	0	-0.020	0.013	19.444	0.000	0.000	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.881	0.939	22.217	0.255	0.255	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.029	0.021	21.757	-0.034	-0.034	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.867	0.952	20.000	0.086	0.086	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.025	0.005	19.963	0.017	0.017	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.026	-0.030	18.298	0.039	0.039	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.915	-0.946	16.742	0.400	0.400	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.028	-0.019	10.899	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	80	THR	0	-0.005	-0.016	10.750	0.147	0.147	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.021	0.002	6.594	-0.119	-0.119	0.000	0.000	0.000	0.000
75	B	82	ARG	1	0.936	0.972	6.796	-2.199	-2.199	0.000	0.000	0.000	0.000
76	B	83	TYR	0	0.082	0.037	2.554	-4.950	-1.403	3.985	-1.350	-6.182	-0.006
77	B	84	SER	0	0.013	0.010	1.878	-11.875	-13.040	7.260	-2.811	-3.283	0.031
78	B	85	THR	0	0.000	-0.001	2.036	-5.259	-4.465	4.813	-1.471	-4.137	0.000
79	B	86	GLY	0	-0.022	-0.007	4.667	-1.720	-1.524	0.000	-0.030	-0.166	0.000
80	B	87	THR	0	-0.042	-0.054	4.833	0.190	0.301	-0.001	-0.002	-0.109	0.000
81	B	88	VAL	0	0.021	0.036	5.648	0.057	0.057	0.000	0.000	0.000	0.000
82	B	89	SER	0	-0.008	-0.016	7.982	-0.147	-0.147	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.079	0.057	11.097	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	91	PHE	0	-0.035	0.005	13.576	-0.021	-0.021	0.000	0.000	0.000	0.000
85	B	92	LEU	0	-0.019	-0.013	13.713	-0.059	-0.059	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.035	-0.031	16.073	0.061	0.061	0.000	0.000	0.000	0.000
87	B	94	GLN	0	0.009	-0.016	17.527	-0.049	-0.049	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.699	-0.798	18.450	-0.291	-0.291	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.012	-0.008	18.966	-0.071	-0.071	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.029	0.006	13.879	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.016	-0.014	17.531	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.024	0.013	13.523	-0.078	-0.078	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.079	0.037	16.132	0.004	0.004	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.039	-0.030	17.519	0.087	0.087	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.031	-0.012	18.956	0.074	0.074	0.000	0.000	0.000	0.000
96	B	103	THR	0	0.032	0.024	19.775	-0.033	-0.033	0.000	0.000	0.000	0.000
97	B	104	VAL	0	-0.003	0.002	17.352	0.056	0.056	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.014	0.001	19.731	0.031	0.031	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.011	0.003	14.417	-0.049	-0.049	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.051	-0.026	16.937	0.101	0.101	0.000	0.000	0.000	0.000
101	B	108	PHE	0	-0.007	0.006	12.185	-0.114	-0.114	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.007	-0.015	11.338	0.132	0.132	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.737	-0.868	11.122	-0.032	-0.032	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.020	-0.012	7.526	0.065	0.065	0.000	0.000	0.000	0.000
105	B	112	THR	0	0.015	-0.045	10.944	-0.064	-0.064	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.932	-0.974	11.655	1.006	1.006	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.007	0.004	6.378	0.095	0.095	0.000	0.000	0.000	0.000
108	B	115	PRO	0	-0.001	0.002	7.723	-0.286	-0.286	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.042	0.007	7.281	0.343	0.343	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.006	0.036	5.854	-0.238	-0.238	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.022	-0.020	2.629	-2.117	-1.002	3.549	-1.162	-3.503	0.010
112	B	119	PHE	0	0.086	0.019	2.231	-7.882	-4.413	3.894	-1.853	-5.510	-0.019
113	B	120	MET	0	-0.030	0.025	4.134	-0.724	-0.581	0.002	0.021	-0.166	0.000
114	B	121	LEU	0	-0.050	-0.027	2.391	-1.347	-0.295	1.583	-0.677	-1.959	0.000
115	B	122	ALA	0	-0.038	0.002	2.670	-3.445	-0.794	1.040	-1.067	-2.625	-0.004
116	B	123	GLU	-1	-0.896	-0.956	3.626	-0.887	-0.493	0.054	0.026	-0.474	0.001
117	B	124	PHE	0	-0.081	-0.045	2.180	-5.106	-2.758	6.977	-1.762	-7.563	-0.008
118	B	125	ASP	-1	-0.767	-0.893	6.801	0.268	0.268	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.002	-0.027	5.289	0.631	0.631	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.057	0.001	2.174	-1.614	-1.392	2.779	-0.512	-2.490	-0.002
121	B	128	VAL	0	0.001	-0.010	4.833	0.849	0.948	-0.001	-0.012	-0.086	0.000
122	B	129	GLY	0	0.003	0.010	6.491	-0.988	-0.988	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.058	-0.036	6.849	1.021	1.021	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.026	0.015	7.577	0.352	0.352	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.014	0.006	8.460	0.205	0.205	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.042	0.018	10.499	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.934	-0.979	12.329	-0.445	-0.445	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.046	-0.015	6.627	0.264	0.264	0.000	0.000	0.000	0.000
129	B	136	ALA	0	-0.021	0.003	8.649	0.019	0.019	0.000	0.000	0.000	0.000
130	B	137	ILE	0	-0.013	-0.009	9.307	0.238	0.238	0.000	0.000	0.000	0.000
131	B	138	GLY	0	-0.015	-0.019	11.895	-0.091	-0.091	0.000	0.000	0.000	0.000
132	B	139	ARG	1	0.885	0.942	14.303	0.066	0.066	0.000	0.000	0.000	0.000
133	B	140	VAL	0	-0.010	0.001	14.071	-0.009	-0.009	0.000	0.000	0.000	0.000
134	B	141	THR	0	0.016	0.008	14.266	-0.053	-0.053	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.065	0.043	11.599	-0.011	-0.011	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.064	0.021	12.173	0.109	0.109	0.000	0.000	0.000	0.000
137	B	144	PHE	0	-0.002	-0.010	13.370	0.096	0.096	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.824	-0.913	15.122	-0.920	-0.920	0.000	0.000	0.000	0.000
139	B	146	ASN	0	-0.008	-0.012	17.235	0.157	0.157	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.030	-0.019	16.620	0.075	0.075	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.002	0.005	17.879	0.060	0.060	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.052	-0.023	20.956	0.092	0.092	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.120	-0.057	22.857	0.042	0.042	0.000	0.000	0.000	0.000
144	B	151	GLY	0	-0.007	0.006	24.627	0.037	0.037	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.029	-0.016	23.382	0.022	0.022	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.068	-0.027	19.252	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.931	0.972	23.407	0.748	0.748	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.878	-0.949	22.193	-0.650	-0.650	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.892	-0.920	19.704	-0.918	-0.918	0.000	0.000	0.000	0.000
150	B	157	VAL	0	-0.026	-0.018	17.307	-0.039	-0.039	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.027	-0.021	10.459	0.018	0.018	0.000	0.000	0.000	0.000
152	B	159	SER	0	-0.001	-0.024	13.063	-0.058	-0.058	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.011	-0.008	5.821	-0.052	-0.052	0.000	0.000	0.000	0.000
154	B	161	TYR	0	0.024	0.013	9.827	0.098	0.098	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.048	-0.044	2.656	-0.349	0.901	0.208	-0.508	-0.950	-0.003
156	B	163	ASN	0	0.040	0.034	8.005	0.142	0.142	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.939	0.942	8.666	1.007	1.007	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.760	-0.849	10.807	-0.625	-0.625	0.000	0.000	0.000	0.000
159	B	166	SER	0	0.019	0.011	12.120	0.141	0.141	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.832	-0.914	10.584	-1.161	-1.161	0.000	0.000	0.000	0.000
161	B	168	ASN	0	-0.082	-0.078	10.676	0.103	0.103	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.089	-0.039	14.433	0.084	0.084	0.000	0.000	0.000	0.000
163	B	170	GLN	0	-0.109	-0.051	16.374	0.052	0.052	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.044	-0.027	17.090	0.051	0.051	0.000	0.000	0.000	0.000
165	B	172	LEU	0	-0.058	-0.025	14.690	0.005	0.005	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.063	0.030	11.935	0.058	0.058	0.000	0.000	0.000	0.000
167	B	174	GLY	0	-0.005	-0.003	8.306	-0.071	-0.071	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.063	-0.046	9.388	0.310	0.310	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.022	0.033	7.584	-0.194	-0.194	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.076	-0.025	11.160	0.306	0.306	0.000	0.000	0.000	0.000
171	B	178	LEU	0	-0.001	-0.006	13.661	-0.086	-0.086	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.018	-0.010	16.499	0.143	0.143	0.000	0.000	0.000	0.000
173	B	180	GLY	0	-0.009	-0.024	17.986	0.129	0.129	0.000	0.000	0.000	0.000
174	B	181	SER	0	0.016	-0.004	16.627	-0.233	-0.233	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.810	-0.894	16.388	-0.948	-0.948	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.007	-0.009	17.915	-0.037	-0.037	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.051	-0.042	19.476	0.079	0.079	0.000	0.000	0.000	0.000
178	B	185	HIS	0	-0.056	-0.015	14.731	0.005	0.005	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.012	0.008	15.859	-0.117	-0.117	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.947	-0.965	18.209	-0.641	-0.641	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.036	-0.017	21.312	-0.020	-0.020	0.000	0.000	0.000	0.000
182	B	189	ASN	0	-0.046	-0.039	23.358	-0.025	-0.025	0.000	0.000	0.000	0.000
183	B	190	PHE	0	0.036	0.021	16.314	0.008	0.008	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.075	0.001	20.331	0.053	0.053	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.067	-0.061	19.838	-0.014	-0.014	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.025	-0.012	18.177	0.119	0.119	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.022	-0.015	18.526	-0.099	-0.099	0.000	0.000	0.000	0.000
188	B	195	LEU	0	0.012	0.020	13.312	-0.034	-0.034	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.056	-0.020	14.224	0.074	0.074	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.934	0.979	12.438	-0.037	-0.037	0.000	0.000	0.000	0.000
191	B	198	THR	0	0.045	0.017	14.620	-0.116	-0.116	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.028	0.002	12.669	0.114	0.114	0.000	0.000	0.000	0.000
193	B	200	VAL	0	-0.014	-0.028	7.738	-0.038	-0.038	0.000	0.000	0.000	0.000
194	B	201	TRP	0	-0.001	0.010	8.080	0.260	0.260	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.050	-0.026	9.530	-0.180	-0.180	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.026	0.007	11.360	0.034	0.034	0.000	0.000	0.000	0.000
197	B	204	GLN	0	-0.018	-0.020	14.553	0.149	0.149	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.037	-0.003	14.271	-0.159	-0.159	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.941	0.946	17.968	0.305	0.305	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.070	0.044	19.899	0.020	0.020	0.000	0.000	0.000	0.000
201	B	208	VAL	0	0.002	0.004	16.771	-0.081	-0.081	0.000	0.000	0.000	0.000
202	B	209	SER	0	0.003	-0.007	19.920	0.086	0.086	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.039	0.028	19.860	-0.054	-0.054	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.011	-0.004	22.248	0.032	0.032	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.059	-0.036	25.191	-0.016	-0.016	0.000	0.000	0.000	0.000
206	B	213	SER	0	-0.033	-0.014	25.960	0.016	0.016	0.000	0.000	0.000	0.000
207	B	214	THR	0	-0.005	-0.004	23.600	-0.009	-0.009	0.000	0.000	0.000	0.000
208	B	215	LEU	0	-0.026	-0.011	19.917	0.024	0.024	0.000	0.000	0.000	0.000
209	B	216	LEU	0	-0.003	0.004	17.323	0.074	0.074	0.000	0.000	0.000	0.000
210	B	217	CYS	0	-0.071	-0.027	18.516	-0.058	-0.058	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.843	-0.908	20.531	0.088	0.088	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.949	-0.966	23.665	0.095	0.095	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.084	-0.052	20.745	-0.011	-0.011	0.000	0.000	0.000	0.000
214	B	221	CYS	0	-0.065	-0.025	16.016	0.081	0.081	0.000	0.000	0.000	0.000
215	B	222	LEU	0	-0.016	0.000	12.549	-0.127	-0.127	0.000	0.000	0.000	0.000
216	B	223	ALA	0	0.048	0.023	11.437	0.141	0.141	0.000	0.000	0.000	0.000
217	B	224	LEU	0	-0.022	-0.015	4.594	-0.264	-0.125	-0.001	-0.004	-0.134	0.000
218	B	225	VAL	0	0.005	0.012	8.321	-0.087	-0.087	0.000	0.000	0.000	0.000
219	B	226	ASP	-1	-0.792	-0.907	2.801	-2.935	-2.713	5.436	-1.761	-3.898	-0.023
220	B	227	THR	0	0.002	-0.024	4.731	-1.865	-1.586	-0.001	-0.023	-0.255	0.000
221	B	228	GLY	0	0.058	0.041	2.408	-4.410	-2.219	1.973	-1.300	-2.865	-0.006
222	B	229	ALA	0	-0.028	0.001	2.358	-22.952	-16.620	8.815	-5.118	-10.029	-0.068
223	B	230	SER	0	0.013	-0.017	1.638	-15.764	-22.271	21.697	-7.319	-7.872	-0.031
224	B	231	TYR	0	-0.041	-0.020	3.763	2.206	3.151	0.014	-0.194	-0.766	-0.001
225	B	232	ILE	0	-0.014	0.007	6.006	-0.143	-0.143	0.000	0.000	0.000	0.000
226	B	233	SER	0	0.006	-0.008	6.183	0.736	0.736	0.000	0.000	0.000	0.000
227	B	234	GLY	0	0.067	0.026	7.904	-0.298	-0.298	0.000	0.000	0.000	0.000
228	B	235	SER	0	0.039	0.032	9.861	0.368	0.368	0.000	0.000	0.000	0.000
229	B	236	THR	0	0.030	-0.025	12.047	-0.184	-0.184	0.000	0.000	0.000	0.000
230	B	237	SER	0	-0.002	0.001	12.929	-0.150	-0.150	0.000	0.000	0.000	0.000
231	B	238	SER	0	-0.007	-0.005	14.421	-0.111	-0.111	0.000	0.000	0.000	0.000
232	B	239	ILE	0	-0.009	0.001	10.684	-0.151	-0.151	0.000	0.000	0.000	0.000
233	B	240	GLU	-1	-0.991	-0.985	14.085	0.612	0.612	0.000	0.000	0.000	0.000
234	B	241	LYS	1	0.977	0.982	16.785	-0.453	-0.453	0.000	0.000	0.000	0.000
235	B	242	LEU	0	0.003	0.011	14.111	-0.061	-0.061	0.000	0.000	0.000	0.000
236	B	243	MET	0	-0.013	-0.022	12.234	-0.103	-0.103	0.000	0.000	0.000	0.000
237	B	244	GLU	-1	-0.971	-0.976	17.178	0.233	0.233	0.000	0.000	0.000	0.000
238	B	245	ALA	0	-0.029	-0.013	20.618	-0.034	-0.034	0.000	0.000	0.000	0.000
239	B	246	LEU	0	-0.043	-0.023	16.452	-0.040	-0.040	0.000	0.000	0.000	0.000
240	B	247	GLY	0	-0.009	0.015	20.465	-0.021	-0.021	0.000	0.000	0.000	0.000
241	B	248	ALA	0	-0.035	-0.007	16.476	0.000	0.000	0.000	0.000	0.000	0.000
242	B	249	LYS	1	0.880	0.926	18.013	-0.172	-0.172	0.000	0.000	0.000	0.000
243	B	250	LYS	1	0.938	0.987	10.960	-1.232	-1.232	0.000	0.000	0.000	0.000
244	B	251	ARG	1	0.854	0.929	13.647	-0.333	-0.333	0.000	0.000	0.000	0.000
245	B	252	LEU	0	-0.038	-0.024	11.352	0.072	0.072	0.000	0.000	0.000	0.000
246	B	253	PHE	0	0.025	-0.008	8.447	0.213	0.213	0.000	0.000	0.000	0.000
247	B	254	ASP	-1	-0.787	-0.883	8.269	0.407	0.407	0.000	0.000	0.000	0.000
248	B	255	TYR	0	0.050	0.024	10.536	0.144	0.144	0.000	0.000	0.000	0.000
249	B	256	VAL	0	-0.014	-0.008	13.214	-0.111	-0.111	0.000	0.000	0.000	0.000
250	B	257	VAL	0	0.090	0.052	16.111	0.053	0.053	0.000	0.000	0.000	0.000
251	B	258	LYS	1	0.936	0.971	19.442	-0.048	-0.048	0.000	0.000	0.000	0.000
252	B	259	CYS	0	0.001	0.012	19.688	-0.014	-0.014	0.000	0.000	0.000	0.000
253	B	260	ASN	0	-0.015	-0.019	21.802	-0.023	-0.023	0.000	0.000	0.000	0.000
254	B	261	GLU	-1	-0.950	-0.988	23.524	-0.017	-0.017	0.000	0.000	0.000	0.000
255	B	262	GLY	0	0.021	0.032	20.878	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	263	PRO	0	0.002	-0.020	21.611	-0.023	-0.023	0.000	0.000	0.000	0.000
257	B	264	THR	0	-0.041	-0.014	23.065	-0.013	-0.013	0.000	0.000	0.000	0.000
258	B	265	LEU	0	-0.040	0.002	19.127	0.030	0.030	0.000	0.000	0.000	0.000
259	B	266	PRO	0	-0.013	-0.004	22.025	-0.032	-0.032	0.000	0.000	0.000	0.000
260	B	267	ASP	-1	-0.841	-0.928	20.663	-0.443	-0.443	0.000	0.000	0.000	0.000
261	B	268	ILE	0	-0.014	0.001	15.915	0.075	0.075	0.000	0.000	0.000	0.000
262	B	269	SER	0	-0.012	0.007	18.630	-0.131	-0.131	0.000	0.000	0.000	0.000
263	B	270	PHE	0	0.031	0.016	14.338	0.060	0.060	0.000	0.000	0.000	0.000
264	B	271	HIS	0	0.055	0.038	18.625	-0.055	-0.055	0.000	0.000	0.000	0.000
265	B	272	LEU	0	0.039	0.007	15.631	0.038	0.038	0.000	0.000	0.000	0.000
266	B	273	GLY	0	0.026	0.009	19.687	-0.017	-0.017	0.000	0.000	0.000	0.000
267	B	274	GLY	0	-0.074	-0.047	22.138	0.006	0.006	0.000	0.000	0.000	0.000
268	B	275	LYS	1	0.897	0.954	22.704	0.596	0.596	0.000	0.000	0.000	0.000
269	B	276	GLU	-1	-0.846	-0.937	22.162	-0.377	-0.377	0.000	0.000	0.000	0.000
270	B	277	TYR	0	-0.043	-0.033	16.721	-0.061	-0.061	0.000	0.000	0.000	0.000
271	B	278	THR	0	0.019	-0.011	18.267	0.007	0.007	0.000	0.000	0.000	0.000
272	B	279	LEU	0	-0.059	-0.013	12.783	-0.104	-0.104	0.000	0.000	0.000	0.000
273	B	280	THR	0	0.032	0.011	16.744	0.111	0.111	0.000	0.000	0.000	0.000
274	B	281	SER	0	0.025	0.007	16.976	-0.094	-0.094	0.000	0.000	0.000	0.000
275	B	282	ALA	0	-0.020	-0.016	17.009	-0.025	-0.025	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.846	-0.921	13.552	-0.990	-0.990	0.000	0.000	0.000	0.000
277	B	284	TYR	0	-0.056	-0.034	12.212	-0.184	-0.184	0.000	0.000	0.000	0.000
278	B	285	VAL	0	-0.018	-0.002	13.510	0.069	0.069	0.000	0.000	0.000	0.000
279	B	286	PHE	0	0.043	0.029	8.134	-0.055	-0.055	0.000	0.000	0.000	0.000
280	B	287	GLN	0	0.010	-0.008	14.108	0.139	0.139	0.000	0.000	0.000	0.000
281	B	288	GLU	-1	-0.841	-0.921	13.829	-0.452	-0.452	0.000	0.000	0.000	0.000
282	B	289	SER	0	-0.119	-0.071	17.773	0.049	0.049	0.000	0.000	0.000	0.000
283	B	290	TYR	0	0.113	0.048	20.761	-0.004	-0.004	0.000	0.000	0.000	0.000
284	B	291	SER	0	-0.003	0.011	23.863	0.030	0.030	0.000	0.000	0.000	0.000
285	B	292	SER	0	0.040	0.014	24.273	0.006	0.006	0.000	0.000	0.000	0.000
286	B	293	LYS	1	0.868	0.918	25.801	-0.022	-0.022	0.000	0.000	0.000	0.000
287	B	294	LYS	1	0.936	0.970	20.451	0.086	0.086	0.000	0.000	0.000	0.000
288	B	295	LEU	0	-0.005	-0.004	18.324	0.004	0.004	0.000	0.000	0.000	0.000
289	B	296	CYS	0	-0.046	-0.033	16.541	0.011	0.011	0.000	0.000	0.000	0.000
290	B	297	THR	0	0.006	0.012	10.289	0.050	0.050	0.000	0.000	0.000	0.000
291	B	298	LEU	0	-0.003	0.007	12.490	-0.094	-0.094	0.000	0.000	0.000	0.000
292	B	299	ALA	0	0.002	0.015	8.763	0.094	0.094	0.000	0.000	0.000	0.000
293	B	300	ILE	0	0.007	-0.007	8.764	-0.404	-0.404	0.000	0.000	0.000	0.000
294	B	301	HIS	0	-0.038	-0.025	3.637	-0.162	0.536	0.026	-0.194	-0.530	-0.001
295	B	302	ALA	0	0.012	0.007	8.173	-0.051	-0.051	0.000	0.000	0.000	0.000
296	B	303	MET	0	-0.029	-0.020	2.369	1.113	2.441	0.601	-0.424	-1.504	0.003
297	B	304	ASP	-1	-0.839	-0.902	7.055	1.613	1.613	0.000	0.000	0.000	0.000
298	B	305	ILE	0	-0.016	-0.005	5.164	0.423	0.423	0.000	0.000	0.000	0.000
299	B	306	PRO	0	0.016	0.014	7.618	-0.667	-0.667	0.000	0.000	0.000	0.000
300	B	307	PRO	0	0.036	0.037	9.784	-0.084	-0.084	0.000	0.000	0.000	0.000
301	B	308	PRO	0	-0.013	-0.032	11.146	0.150	0.150	0.000	0.000	0.000	0.000
302	B	309	THR	0	-0.024	-0.009	6.808	-0.207	-0.207	0.000	0.000	0.000	0.000
303	B	310	GLY	0	0.014	0.013	9.846	-0.123	-0.123	0.000	0.000	0.000	0.000
304	B	311	PRO	0	0.003	-0.025	10.484	-0.120	-0.120	0.000	0.000	0.000	0.000
305	B	312	THR	0	-0.075	-0.046	8.147	-0.349	-0.349	0.000	0.000	0.000	0.000
306	B	313	TRP	0	0.049	0.028	9.925	0.426	0.426	0.000	0.000	0.000	0.000
307	B	314	ALA	0	-0.012	0.010	5.468	0.100	0.100	0.000	0.000	0.000	0.000
308	B	315	LEU	0	-0.019	-0.022	7.566	-0.105	-0.105	0.000	0.000	0.000	0.000
309	B	316	GLY	0	0.079	0.040	5.659	-0.349	-0.349	0.000	0.000	0.000	0.000
310	B	317	ALA	0	0.017	-0.012	2.587	0.914	1.309	0.283	-0.165	-0.513	0.000
311	B	318	THR	0	-0.070	-0.047	4.719	0.787	0.827	-0.001	-0.008	-0.030	0.000
312	B	319	PHE	0	-0.020	-0.004	8.001	0.504	0.504	0.000	0.000	0.000	0.000
313	B	320	ILE	0	0.007	-0.006	6.046	0.222	0.222	0.000	0.000	0.000	0.000
314	B	321	ARG	1	0.867	0.956	5.802	2.653	2.653	0.000	0.000	0.000	0.000
315	B	322	LYS	1	0.806	0.921	9.227	1.181	1.181	0.000	0.000	0.000	0.000
316	B	323	PHE	0	-0.026	-0.018	11.840	0.290	0.290	0.000	0.000	0.000	0.000
317	B	324	TYR	0	0.101	0.065	11.961	-0.311	-0.311	0.000	0.000	0.000	0.000
318	B	325	THR	0	-0.022	-0.025	10.674	0.167	0.167	0.000	0.000	0.000	0.000
319	B	326	GLU	-1	-0.831	-0.871	12.361	-1.356	-1.356	0.000	0.000	0.000	0.000
320	B	327	PHE	0	-0.007	-0.013	9.692	0.076	0.076	0.000	0.000	0.000	0.000
321	B	328	ASP	-1	-0.743	-0.864	14.380	-0.861	-0.861	0.000	0.000	0.000	0.000
322	B	329	ARG	1	0.912	0.942	14.092	1.201	1.201	0.000	0.000	0.000	0.000
323	B	330	ARG	1	0.909	0.967	17.750	0.676	0.676	0.000	0.000	0.000	0.000
324	B	331	ASN	0	-0.118	-0.091	20.909	0.160	0.160	0.000	0.000	0.000	0.000
325	B	332	ASN	0	-0.047	-0.006	17.383	0.007	0.007	0.000	0.000	0.000	0.000
326	B	333	ARG	1	0.902	0.960	17.565	0.867	0.867	0.000	0.000	0.000	0.000
327	B	334	ILE	0	0.060	0.027	12.287	-0.113	-0.113	0.000	0.000	0.000	0.000
328	B	335	GLY	0	-0.035	-0.010	16.302	0.178	0.178	0.000	0.000	0.000	0.000
329	B	336	PHE	0	-0.002	-0.003	12.663	-0.151	-0.151	0.000	0.000	0.000	0.000
330	B	337	ALA	0	0.025	0.010	16.177	0.169	0.169	0.000	0.000	0.000	0.000
331	B	338	LEU	0	-0.006	-0.005	16.062	-0.132	-0.132	0.000	0.000	0.000	0.000
332	B	339	ALA	0	0.008	-0.002	13.309	0.037	0.037	0.000	0.000	0.000	0.000
333	B	340	ARG	0	-0.003	0.013	15.340	-0.193	-0.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(B:400:72X )