FMO DATABASE

FMODB ID: XM9GZ

Calculation Name: 3KM4-A-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3r)-3-[(1s)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-n-{(1s)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide

ligand 3-letter code: 22X

PDB ID: 3KM4

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	22X=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5219154.321929
FMO2-HF: Nuclear repulsion	5087876.789513
FMO2-HF: Total energy	-131277.532417
FMO2-MP2: Total energy	-131656.733973

3D Structure

Snapshot

Ligand structure

22X

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.
-380.038	-375.950	158.925	-59.430	-103.583	0.358

Interactive mode: IFIE and PIEDA for fragment #331(A:400:22X)

Summations of interaction energy for fragment #331(A:400:22X)

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.
-380.038	-375.95	158.925	-59.43	-103.583	-0.358

Interaction energy analysis for fragmet #331(A:400:22X)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.640 / q_NPA : 0.825

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	0.798	0.881	18.337	14.880	14.880	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.021	0.030	15.522	-0.607	-0.607	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.056	0.036	11.152	0.632	0.632	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.019	0.010	11.888	-0.809	-0.809	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.040	-0.020	5.908	-0.493	-0.493	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.046	-0.025	8.196	0.817	0.817	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.008	0.009	6.478	-0.472	-0.472	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.044	0.010	6.140	0.500	0.500	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.038	0.002	7.069	-1.866	-1.866	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.802	-0.878	6.798	-20.337	-20.337	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.083	-0.049	3.552	-4.142	-3.575	0.003	-0.090	-0.479	0.000
12	A	19	GLN	0	0.006	0.025	1.995	-15.410	-11.003	7.166	-4.483	-7.090	0.009
13	A	20	TYR	0	0.000	0.001	1.548	-3.943	-25.693	36.418	-9.495	-5.173	0.044
14	A	21	TYR	0	0.001	0.007	3.241	-1.726	-1.321	0.210	0.517	-1.133	0.002
15	A	22	GLY	0	0.040	0.014	5.597	0.852	0.857	-0.001	-0.001	-0.003	0.000
16	A	23	GLU	-1	-0.982	-0.984	9.278	-14.848	-14.848	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.037	-0.014	11.668	-0.242	-0.242	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.015	0.009	14.455	0.389	0.389	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.002	0.006	13.004	-0.243	-0.243	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.025	0.018	17.655	0.354	0.354	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.095	-0.032	21.107	0.050	0.050	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.040	-0.007	24.578	0.316	0.316	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.018	0.001	20.043	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.038	0.011	17.865	-0.118	-0.118	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.001	-0.013	16.126	-0.550	-0.550	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.010	0.007	10.946	0.132	0.132	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.972	1.009	8.627	15.948	15.948	0.000	0.000	0.000	0.000
28	A	35	VAL	0	0.008	0.000	7.038	-0.747	-0.747	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.034	0.020	2.111	-0.743	-0.856	6.349	-1.647	-4.589	0.005
30	A	37	PHE	0	0.010	0.013	4.813	-1.750	-1.519	-0.001	-0.018	-0.213	0.000
31	A	38	ASP	-1	-0.707	-0.831	1.954	-131.399	-126.081	9.275	-6.815	-7.777	-0.093
32	A	39	THR	0	-0.019	-0.009	4.656	-0.776	-0.512	-0.001	-0.015	-0.248	0.000
33	A	40	GLY	0	0.007	0.001	2.138	7.848	7.381	3.251	-1.475	-1.309	-0.005
34	A	41	SER	0	-0.104	-0.080	2.526	9.687	10.174	1.754	-0.038	-2.203	-0.023
35	A	42	SER	0	0.054	0.017	4.099	1.573	1.673	0.002	-0.036	-0.066	0.000
36	A	43	ASN	0	-0.025	-0.001	7.703	2.363	2.363	0.000	0.000	0.000	0.000
37	A	44	VAL	0	0.035	0.022	7.640	-2.880	-2.880	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.055	-0.038	2.913	2.440	3.272	0.101	-0.136	-0.797	0.001
39	A	46	VAL	0	0.047	0.029	8.137	-1.325	-1.325	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.051	0.033	8.981	0.427	0.427	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.037	-0.022	11.018	0.687	0.687	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.029	0.011	14.583	0.008	0.008	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.924	0.945	17.258	12.355	12.355	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.058	-0.004	9.380	-0.361	-0.361	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.016	0.035	15.577	0.390	0.390	0.000	0.000	0.000	0.000
46	A	53	ARG	1	1.006	0.983	15.861	11.189	11.189	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.010	-0.006	16.583	0.064	0.064	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.023	-0.008	11.518	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.032	0.002	11.131	0.054	0.054	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.050	0.013	7.845	0.116	0.116	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.109	-0.047	12.517	0.691	0.691	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.047	-0.028	8.692	0.884	0.884	0.000	0.000	0.000	0.000
53	A	61	HIS	0	-0.035	-0.006	6.003	0.723	0.723	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.849	0.928	11.155	14.709	14.709	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.054	-0.037	12.668	-0.751	-0.751	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.055	-0.019	14.725	0.418	0.418	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.824	-0.920	16.418	-11.117	-11.117	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.003	-0.008	20.034	0.273	0.273	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.142	-0.066	21.415	0.385	0.385	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.869	-0.932	22.968	-10.100	-10.100	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.123	-0.072	22.167	0.144	0.144	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.035	-0.029	24.248	0.096	0.096	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.040	-0.020	23.426	0.292	0.292	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.010	0.020	19.731	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.937	0.968	22.228	11.493	11.493	0.000	0.000	0.000	0.000
66	A	74	HIS	0	-0.004	0.004	21.912	-0.473	-0.473	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.828	0.899	19.694	12.858	12.858	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.039	0.013	19.747	0.451	0.451	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.068	-0.028	18.074	0.150	0.150	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.892	-0.930	16.051	-14.399	-14.399	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.054	-0.035	10.429	-0.294	-0.294	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.028	0.004	11.043	0.287	0.287	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.043	-0.014	6.423	-0.234	-0.234	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.958	0.967	6.823	17.624	17.624	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.070	0.037	3.054	-2.625	0.790	1.485	-0.843	-4.057	-0.009
76	A	84	SER	0	-0.024	-0.017	5.193	2.334	2.456	-0.001	-0.010	-0.112	0.000
77	A	85	THR	0	0.034	0.006	2.097	0.429	1.007	3.053	-0.858	-2.773	0.003
78	A	86	GLY	0	0.014	0.008	5.153	1.626	1.731	-0.001	-0.007	-0.097	0.000
79	A	87	THR	0	-0.058	-0.020	4.795	-1.865	-1.752	-0.001	-0.004	-0.109	0.000
80	A	88	VAL	0	0.015	0.022	5.204	0.901	0.901	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.026	0.002	7.841	-0.859	-0.859	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.040	0.033	11.260	0.131	0.131	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.032	0.007	13.539	0.336	0.336	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.023	-0.007	13.917	-0.454	-0.454	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.018	-0.031	15.973	1.213	1.213	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.001	-0.012	17.070	-0.244	-0.244	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.700	-0.818	18.943	-11.975	-11.975	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.046	-0.017	19.517	-0.568	-0.568	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.028	-0.004	14.206	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.058	-0.021	18.018	0.143	0.143	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.067	0.010	13.640	-0.758	-0.758	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.023	0.017	16.376	0.140	0.140	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.015	-0.008	17.818	0.415	0.415	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.046	-0.020	19.306	0.540	0.540	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.042	0.024	20.092	-0.415	-0.415	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.003	0.014	17.933	0.347	0.347	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.005	0.019	19.621	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.011	0.012	14.504	0.199	0.199	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.063	-0.033	16.221	0.948	0.948	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.004	-0.008	12.122	-1.320	-1.320	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.000	-0.016	11.082	1.210	1.210	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.741	-0.834	11.321	-14.385	-14.385	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.035	-0.017	7.824	0.443	0.443	0.000	0.000	0.000	0.000
104	A	112	THR	0	0.023	-0.032	11.067	0.516	0.516	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.975	-0.974	11.443	-13.951	-13.951	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.006	-0.012	6.272	-0.909	-0.909	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.014	0.025	6.607	0.941	0.941	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.028	-0.005	6.797	-0.632	-0.632	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.002	0.036	6.080	-0.827	-0.827	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.018	-0.021	2.406	0.757	-3.153	10.887	-2.079	-4.897	0.010
111	A	119	PHE	0	0.078	0.009	2.274	-8.102	-5.221	6.564	-2.122	-7.324	-0.017
112	A	120	MET	0	-0.027	-0.006	4.087	-0.296	-0.306	0.007	0.270	-0.266	0.000
113	A	121	LEU	0	-0.036	-0.011	2.517	-0.334	1.131	1.158	-0.613	-2.010	0.002
114	A	122	ALA	0	-0.027	0.002	2.600	-7.958	-4.469	2.134	-1.851	-3.771	-0.019
115	A	123	GLU	-1	-0.906	-0.964	3.209	-15.926	-16.051	0.149	0.495	-0.520	0.000
116	A	124	PHE	0	-0.089	-0.046	2.350	-5.146	-1.134	5.116	-1.684	-7.443	-0.011
117	A	125	ASP	-1	-0.795	-0.911	6.813	-17.886	-17.886	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.022	0.000	6.243	0.230	0.230	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.030	-0.012	2.336	-3.738	-2.771	1.709	-0.403	-2.273	-0.002
120	A	128	VAL	0	0.002	0.002	5.348	3.522	3.617	-0.001	-0.004	-0.090	0.000
121	A	129	GLY	0	-0.010	-0.006	6.605	-3.486	-3.486	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.053	-0.030	6.928	5.614	5.614	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.011	0.002	7.375	1.513	1.513	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.024	0.005	8.207	3.532	3.532	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.024	0.004	10.358	-1.524	-1.524	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.890	-0.955	12.408	-20.193	-20.193	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.032	-0.022	5.830	1.715	1.715	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.023	0.013	8.544	-2.079	-2.079	0.000	0.000	0.000	0.000
129	A	137	ILE	0	0.012	-0.002	9.383	2.587	2.587	0.000	0.000	0.000	0.000
130	A	138	GLY	0	0.000	-0.013	11.903	0.637	0.637	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.890	0.938	14.485	16.092	16.092	0.000	0.000	0.000	0.000
132	A	140	VAL	0	-0.007	0.025	13.961	0.910	0.910	0.000	0.000	0.000	0.000
133	A	141	THR	0	0.000	-0.005	14.300	-1.293	-1.293	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.088	0.054	11.459	0.132	0.132	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.054	0.019	12.058	1.125	1.125	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.020	0.002	13.516	1.129	1.129	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.789	-0.875	15.088	-18.787	-18.787	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.026	-0.028	17.061	1.774	1.774	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.020	-0.015	16.777	0.884	0.884	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.002	0.001	17.532	0.809	0.809	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.061	-0.029	20.988	0.884	0.884	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.094	-0.070	23.115	0.462	0.462	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.026	0.007	24.541	0.530	0.530	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.025	-0.016	23.602	0.456	0.456	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.063	-0.026	19.557	0.114	0.114	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.900	0.946	23.359	11.958	11.958	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.830	-0.915	21.708	-13.034	-13.034	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.883	-0.932	19.717	-15.125	-15.125	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.026	-0.019	17.219	-0.788	-0.788	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.013	-0.002	10.327	0.508	0.508	0.000	0.000	0.000	0.000
151	A	159	SER	0	-0.002	-0.002	12.548	-0.343	-0.343	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.021	0.005	5.780	0.033	0.033	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.018	0.015	9.585	0.095	0.095	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.022	-0.026	2.675	1.071	2.279	0.297	-0.448	-1.057	-0.003
155	A	163	ASN	0	0.021	0.021	7.633	0.119	0.119	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.943	0.965	9.011	13.193	13.193	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.926	-0.981	10.381	-15.264	-15.264	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.106	-0.059	11.823	0.607	0.607	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.917	-0.953	15.596	-11.091	-11.091	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.044	-0.026	18.346	0.010	0.010	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.039	0.017	17.514	-0.371	-0.371	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.009	-0.016	18.108	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.031	0.002	14.485	0.018	0.018	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.012	0.019	12.590	-0.169	-0.169	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.048	0.013	9.987	-0.309	-0.309	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.057	0.006	8.332	-1.161	-1.161	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.075	-0.040	9.420	1.474	1.474	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.026	0.034	9.354	-0.803	-0.803	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.064	-0.027	11.105	1.487	1.487	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.026	0.000	13.928	-0.795	-0.795	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.017	-0.002	16.486	1.143	1.143	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.011	-0.011	17.953	0.842	0.842	0.000	0.000	0.000	0.000
173	A	181	SER	0	-0.016	-0.007	16.510	-1.503	-1.503	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.838	-0.930	16.375	-12.875	-12.875	0.000	0.000	0.000	0.000
175	A	183	PRO	0	0.017	0.019	17.730	-0.260	-0.260	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.001	-0.005	19.026	0.558	0.558	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.053	-0.020	14.408	0.122	0.122	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.008	0.006	15.571	-0.835	-0.835	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.965	-0.977	17.822	-11.499	-11.499	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.007	0.002	21.055	-0.282	-0.282	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.062	-0.052	22.927	0.129	0.129	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.037	0.029	15.955	-0.170	-0.170	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.061	0.024	20.194	0.479	0.479	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.062	-0.057	19.077	-0.404	-0.404	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.023	-0.007	16.708	0.867	0.867	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.018	-0.016	17.282	-0.887	-0.887	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.024	-0.006	12.843	-0.412	-0.412	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.023	0.000	14.092	1.215	1.215	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.915	0.951	13.377	22.234	22.234	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.002	0.007	14.608	-1.221	-1.221	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.032	0.011	12.610	0.389	0.389	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.021	-0.018	7.485	-2.170	-2.170	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.003	0.010	7.755	3.659	3.659	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.060	-0.046	8.638	-1.854	-1.854	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.002	0.004	10.765	2.229	2.229	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.012	-0.013	13.890	-0.202	-0.202	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.040	-0.007	14.320	-0.191	-0.191	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.894	0.929	17.242	14.116	14.116	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.094	0.045	19.745	0.643	0.643	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.016	-0.007	16.422	-0.778	-0.778	0.000	0.000	0.000	0.000
201	A	209	SER	0	-0.037	-0.012	19.769	0.520	0.520	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.042	0.037	20.064	-0.646	-0.646	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.031	0.016	22.522	0.650	0.650	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.044	-0.042	25.486	-0.321	-0.321	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.019	0.001	26.516	0.199	0.199	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.006	-0.013	23.410	-0.269	-0.269	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.007	0.011	22.022	0.176	0.176	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.026	0.023	17.598	-0.117	-0.117	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.187	-0.098	16.034	-0.675	-0.675	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.875	-0.931	20.248	-12.866	-12.866	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.945	-0.973	23.334	-11.799	-11.799	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.039	0.000	20.566	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.006	0.003	12.561	0.281	0.281	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.014	-0.003	10.745	-0.487	-0.487	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.002	0.010	4.475	1.062	1.210	-0.001	-0.006	-0.142	0.000
216	A	225	VAL	0	0.020	0.023	7.457	-1.082	-1.082	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.764	-0.864	1.720	-138.602	-142.901	21.184	-9.671	-7.214	-0.122
218	A	227	THR	0	0.019	-0.015	4.539	-6.326	-5.897	0.000	-0.052	-0.376	0.000
219	A	228	GLY	0	0.073	0.048	2.263	4.371	6.465	4.049	-2.132	-4.011	-0.012
220	A	229	ALA	0	-0.042	0.000	2.032	-31.015	-27.821	15.545	-6.119	-12.620	-0.086
221	A	230	SER	0	0.001	-0.013	1.673	-10.037	-15.993	19.431	-6.126	-7.349	-0.042
222	A	231	TYR	0	-0.034	0.000	3.652	6.571	7.420	0.015	-0.150	-0.714	-0.001
223	A	232	ILE	0	-0.023	-0.003	6.290	-4.093	-4.093	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.001	-0.004	5.955	1.336	1.336	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.080	0.027	8.122	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.007	0.006	9.941	-0.220	-0.220	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.031	-0.021	11.862	0.348	0.348	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.013	-0.002	13.111	0.294	0.294	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.028	-0.010	14.545	0.970	0.970	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.007	-0.007	10.927	0.513	0.513	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.920	-0.961	14.275	-13.996	-13.996	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.962	0.987	16.901	14.301	14.301	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.016	0.011	14.490	0.423	0.423	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.021	-0.025	12.705	0.680	0.680	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.973	-0.976	17.541	-11.080	-11.080	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.025	-0.014	20.914	0.489	0.489	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.073	-0.032	17.145	0.376	0.376	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.007	0.017	21.075	0.336	0.336	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.047	-0.013	16.905	0.238	0.238	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.897	0.944	18.389	11.836	11.836	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.978	0.995	13.354	14.614	14.614	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.786	0.872	14.297	15.710	15.710	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.037	-0.034	12.716	-0.416	-0.416	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.001	-0.002	8.596	-0.247	-0.247	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.701	-0.803	8.948	-18.072	-18.072	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.049	0.017	10.940	1.536	1.536	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.039	-0.007	13.494	-0.343	-0.343	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.097	0.047	16.482	0.385	0.385	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.922	0.966	19.856	10.626	10.626	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.003	0.010	16.894	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	260	ASN	0	-0.019	-0.026	21.856	-0.215	-0.215	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.904	-0.967	24.093	-10.415	-10.415	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.005	0.019	20.992	-0.070	-0.070	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.005	-0.007	21.700	-0.193	-0.193	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.036	-0.015	23.079	0.181	0.181	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.051	-0.006	19.368	0.196	0.196	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.008	0.018	22.368	0.020	0.020	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.861	-0.927	20.714	-13.632	-13.632	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.025	-0.013	16.428	0.082	0.082	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.002	-0.001	18.570	-0.527	-0.527	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.007	0.001	14.520	-0.190	-0.190	0.000	0.000	0.000	0.000
262	A	271	HIS	0	-0.029	-0.049	18.255	0.333	0.333	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.031	0.013	14.992	-0.321	-0.321	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.026	0.006	18.797	0.586	0.586	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.066	-0.042	20.875	0.588	0.588	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.914	0.970	22.232	13.876	13.876	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.805	-0.884	21.612	-14.385	-14.385	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.029	-0.048	16.563	0.105	0.105	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.026	0.003	18.171	-0.530	-0.530	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.048	-0.016	12.501	-0.266	-0.266	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.041	0.020	16.849	0.515	0.515	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.011	0.000	16.888	-0.837	-0.837	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.002	-0.002	17.367	-0.249	-0.249	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.842	-0.936	13.583	-16.745	-16.745	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.059	-0.048	12.441	-1.416	-1.416	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.036	-0.002	13.663	-0.688	-0.688	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.017	0.006	8.223	0.001	0.001	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.021	-0.032	14.234	0.483	0.483	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.897	-0.943	16.765	-12.909	-12.909	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.038	-0.037	18.288	0.823	0.823	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.059	0.027	21.319	-0.371	-0.371	0.000	0.000	0.000	0.000
282	A	291	SER	0	0.017	0.016	24.101	0.385	0.385	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.059	0.020	24.692	-0.281	-0.281	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.867	0.922	26.690	8.832	8.832	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.941	0.983	21.455	10.630	10.630	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.036	-0.021	18.916	0.263	0.263	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.011	0.005	10.629	0.425	0.425	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.020	0.003	13.193	0.067	0.067	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.024	0.005	8.947	-0.961	-0.961	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.021	-0.008	9.071	-2.044	-2.044	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.054	-0.033	3.759	0.859	1.085	0.001	-0.019	-0.207	0.000
292	A	302	ALA	0	0.046	0.031	8.344	-0.873	-0.873	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.010	-0.014	2.748	-3.156	-0.879	1.469	-1.136	-2.610	0.011
294	A	304	ASP	-1	-0.841	-0.893	6.810	-20.912	-20.912	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.025	-0.010	5.332	-0.283	-0.283	0.000	0.000	0.000	0.000
296	A	306	PRO	0	-0.003	-0.005	7.838	1.592	1.592	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.046	0.038	10.128	-1.248	-1.248	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.044	-0.028	10.830	0.047	0.047	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.004	-0.013	6.598	1.663	1.663	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.019	0.028	9.642	-0.598	-0.598	0.000	0.000	0.000	0.000
301	A	311	PRO	0	0.018	-0.021	10.779	1.356	1.356	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.059	-0.030	8.437	0.956	0.956	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.043	0.025	9.675	-0.953	-0.953	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.014	0.011	5.127	-1.566	-1.566	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.012	-0.023	7.219	1.734	1.734	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.071	0.033	5.512	-2.215	-2.215	0.000	0.000	0.000	0.000
307	A	317	ALA	0	0.032	0.008	2.910	5.355	5.724	0.152	-0.121	-0.400	0.000
308	A	318	THR	0	-0.048	-0.029	5.013	2.815	2.881	-0.001	-0.005	-0.061	0.000
309	A	319	PHE	0	-0.010	-0.009	8.176	2.831	2.831	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.048	-0.023	5.736	1.643	1.643	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.862	0.931	5.922	26.230	26.230	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.882	0.972	9.525	17.161	17.161	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.028	-0.008	11.865	1.764	1.764	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.082	0.044	11.543	-1.561	-1.561	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.018	-0.029	10.324	0.057	0.057	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.863	-0.908	12.128	-16.967	-16.967	0.000	0.000	0.000	0.000
317	A	327	PHE	0	0.000	0.004	9.090	-0.347	-0.347	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.756	-0.874	13.992	-15.581	-15.581	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.883	0.894	13.810	20.170	20.170	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.887	0.982	17.365	13.660	13.660	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.091	-0.078	20.416	1.054	1.054	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.009	0.013	16.921	-1.058	-1.058	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.899	0.953	16.980	15.093	15.093	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.050	0.017	11.253	-0.939	-0.939	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.028	-0.016	15.376	1.187	1.187	0.000	0.000	0.000	0.000
326	A	336	PHE	0	0.013	0.005	12.350	-1.266	-1.266	0.000	0.000	0.000	0.000
327	A	337	ALA	0	-0.003	-0.001	15.766	1.231	1.231	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.022	-0.006	15.794	-0.961	-0.961	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.012	-0.021	13.052	0.465	0.465	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.059	-0.026	15.159	-1.127	-1.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:400:22X)