FMO DATABASE

FMODB ID: 2K3KR

Calculation Name: 3SFC-A-Xray79

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1h-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone

ligand 3-letter code: S53

PDB ID: 3SFC

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	-5255005.499367
FMO2-HF: Nuclear repulsion	5124018.541604
FMO2-HF: Total energy	-130986.957763
FMO2-MP2: Total energy	-131366.36856

3D Structure

Snapshot

Ligand structure

S53

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.
-112.703	-72.510	74.719	-31.570	-83.340	0.083

Interactive mode: IFIE and PIEDA for fragment #331(A:330:S53 )

Summations of interaction energy for fragment #331(A:330:S53 )

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.
-112.703	-72.51	74.719	-31.57	-83.34	-0.083

Interaction energy analysis for fragmet #331(A:330:S53 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.029

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	2	SER	1	0.743	0.858	19.347	0.620	0.620	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.043	0.024	17.976	-0.026	-0.026	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.021	0.015	13.056	0.061	0.061	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.021	0.007	15.174	-0.084	-0.084	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.052	-0.020	10.430	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.000	0.005	10.854	0.164	0.164	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.039	-0.024	9.699	-0.503	-0.503	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.052	0.022	5.468	0.462	0.462	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.003	-0.016	6.970	-0.472	-0.472	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.773	-0.875	9.061	-1.293	-1.293	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.115	-0.064	4.331	-0.638	-0.344	0.000	-0.023	-0.270	0.000
12	A	13	GLN	0	-0.013	0.001	2.003	-3.254	-2.299	3.179	-0.975	-3.159	-0.007
13	A	14	TYR	0	0.019	0.015	4.677	0.743	0.916	-0.001	-0.027	-0.145	0.000
14	A	15	TYR	0	-0.048	-0.048	6.756	0.102	0.102	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.061	0.026	9.395	0.076	0.076	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.988	-0.980	11.651	-0.600	-0.600	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.043	-0.017	11.568	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.003	0.003	14.877	0.035	0.035	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.021	-0.021	13.177	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.061	0.033	17.913	0.026	0.026	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.091	-0.027	21.310	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.016	-0.012	24.977	0.022	0.022	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.002	-0.007	20.960	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.010	0.018	18.865	0.010	0.010	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.009	-0.017	17.435	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.029	0.013	12.338	0.041	0.041	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.937	0.970	10.307	0.849	0.849	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.028	-0.033	8.072	0.151	0.151	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.034	0.031	2.796	-1.937	-0.325	0.977	-0.707	-1.882	0.006
30	A	31	PHE	0	-0.006	-0.011	5.282	0.162	0.263	-0.001	-0.009	-0.092	0.000
31	A	32	ASP	-1	-0.730	-0.858	2.462	-8.793	-4.463	5.749	-3.500	-6.579	-0.020
32	A	33	THR	0	-0.021	-0.023	4.460	-0.340	-0.185	0.000	-0.016	-0.139	0.000
33	A	34	GLY	0	-0.007	0.005	2.721	-0.786	0.192	0.211	-0.452	-0.737	0.003
34	A	35	SER	0	-0.083	-0.049	3.275	-1.486	-0.097	0.060	-0.403	-1.046	-0.002
35	A	36	SER	0	0.027	0.002	4.940	-0.012	0.015	-0.001	-0.004	-0.022	0.000
36	A	37	ASN	0	-0.017	-0.011	6.844	0.208	0.208	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.034	0.027	6.538	-0.282	-0.282	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.031	-0.020	3.499	-0.284	0.507	0.010	-0.166	-0.635	0.001
39	A	40	VAL	0	0.043	0.030	8.315	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.027	0.016	9.882	0.085	0.085	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.003	-0.025	11.811	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.007	-0.019	15.213	0.050	0.050	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.944	0.967	17.964	-0.110	-0.110	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.049	-0.006	10.153	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.013	0.019	15.975	-0.067	-0.067	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.873	0.906	16.707	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.006	-0.001	17.830	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.081	-0.060	12.182	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.014	-0.010	11.386	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.063	0.034	8.372	-0.149	-0.149	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.061	-0.022	13.279	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.061	-0.039	11.416	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.011	0.017	6.156	0.146	0.146	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.834	0.920	11.480	0.424	0.424	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.049	-0.029	13.806	0.052	0.052	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.036	-0.012	15.579	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.800	-0.888	17.195	0.086	0.086	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.007	-0.007	20.529	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.085	-0.055	21.687	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.935	-0.950	23.617	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.063	-0.050	22.200	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.019	-0.006	24.554	0.012	0.012	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.095	-0.070	22.758	0.007	0.007	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.010	0.002	18.933	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.777	0.877	21.872	0.112	0.112	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.015	0.010	19.876	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.007	0.004	19.553	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.000	-0.004	19.689	0.008	0.008	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.050	-0.024	18.240	0.035	0.035	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.768	-0.870	14.160	0.614	0.614	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.020	-0.006	10.094	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.040	-0.030	9.671	0.086	0.086	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.045	-0.011	5.651	-0.135	-0.135	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.812	0.880	6.171	-0.419	-0.419	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.042	0.011	2.709	-9.504	-3.504	2.766	-1.858	-6.908	-0.004
76	A	78	SER	0	0.025	-0.002	2.435	-3.752	-1.182	2.371	-1.338	-3.604	0.003
77	A	79	THR	0	-0.014	-0.006	1.970	-23.215	-16.886	12.491	-6.170	-12.649	0.036
78	A	80	GLY	0	0.029	0.013	4.169	-4.284	-3.722	0.005	-0.094	-0.474	0.000
79	A	81	THR	0	-0.073	-0.040	4.860	-0.583	-0.388	-0.001	-0.003	-0.191	0.000
80	A	82	VAL	0	0.008	0.022	4.755	-0.267	-0.161	-0.001	-0.003	-0.102	0.000
81	A	83	SER	0	-0.034	-0.054	7.179	-0.203	-0.203	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.082	0.044	10.829	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.042	-0.008	13.711	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.028	0.000	14.084	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.022	-0.046	15.986	0.030	0.030	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.016	0.001	16.842	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.657	-0.796	18.226	-0.148	-0.148	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.027	-0.014	18.857	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.016	0.005	13.859	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.043	-0.019	17.741	0.004	0.004	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.057	0.007	14.124	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.073	0.045	16.744	0.010	0.010	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.024	0.002	18.450	0.015	0.015	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.027	-0.008	19.471	0.038	0.038	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.005	0.005	19.961	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.017	-0.006	16.910	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.023	0.001	19.182	0.026	0.026	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.008	-0.018	13.438	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	101	MET	0	0.000	0.013	15.744	0.059	0.059	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.034	-0.022	12.006	-0.081	-0.081	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.034	0.008	10.812	0.068	0.068	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.715	-0.800	11.328	0.070	0.070	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.027	-0.004	8.052	0.063	0.063	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.008	-0.022	11.393	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.849	-0.856	11.275	1.061	1.061	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.034	0.008	7.289	0.154	0.154	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.008	0.005	7.096	-0.304	-0.304	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.015	-0.002	8.004	0.018	0.018	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.022	0.010	4.456	-0.529	-0.361	-0.001	-0.007	-0.161	0.000
110	A	112	PRO	0	0.045	0.007	2.382	-2.991	-0.347	1.463	-0.986	-3.121	0.005
111	A	113	PHE	0	0.058	0.005	2.720	-5.514	-2.408	0.691	-1.117	-2.680	-0.011
112	A	114	MET	0	-0.023	0.006	4.397	-0.850	-0.661	-0.001	-0.005	-0.183	0.000
113	A	115	LEU	0	-0.043	-0.013	2.475	-1.516	-0.177	2.402	-0.722	-3.018	-0.001
114	A	116	ALA	0	-0.037	-0.004	2.261	-5.983	-3.567	2.421	-1.715	-3.121	-0.003
115	A	117	GLU	-1	-0.817	-0.878	2.930	0.811	-0.092	0.168	1.076	-0.341	0.000
116	A	118	PHE	0	-0.065	-0.027	2.661	-5.347	-0.687	1.659	-1.446	-4.873	0.011
117	A	119	ASP	-1	-0.782	-0.886	6.918	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.005	-0.015	7.173	0.321	0.321	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.050	-0.013	2.317	-1.298	-0.378	2.753	-0.744	-2.928	0.004
120	A	122	VAL	0	-0.006	-0.009	5.142	-0.072	-0.006	-0.001	-0.008	-0.058	0.000
121	A	123	GLY	0	0.017	0.017	5.851	-0.169	-0.169	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.060	-0.037	6.627	0.339	0.339	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.024	0.029	8.470	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.004	-0.006	9.564	0.181	0.181	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.032	0.011	11.837	-0.024	-0.024	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.906	-0.971	14.092	-0.587	-0.587	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.053	-0.023	8.160	0.176	0.176	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.008	0.020	9.253	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.003	0.005	8.033	0.154	0.154	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.041	0.012	11.932	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.823	0.901	14.489	0.092	0.092	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.008	0.005	12.520	0.010	0.010	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.034	0.010	13.369	-0.073	-0.073	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.059	0.050	11.354	0.037	0.037	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.047	0.022	11.580	0.053	0.053	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.002	-0.004	13.273	0.043	0.043	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.779	-0.876	15.209	-0.614	-0.614	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.022	-0.010	15.888	0.088	0.088	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.021	-0.007	15.927	0.042	0.042	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.034	-0.009	19.354	0.037	0.037	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.055	-0.040	20.777	0.048	0.048	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.049	-0.034	21.869	0.039	0.039	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.000	0.010	24.064	0.017	0.017	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.060	-0.023	22.352	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.017	-0.014	18.951	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.877	0.932	23.640	0.444	0.444	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.808	-0.892	23.182	-0.445	-0.445	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.756	-0.882	19.452	-0.693	-0.693	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.007	-0.015	18.009	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.010	-0.010	11.136	0.066	0.066	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.019	-0.005	14.926	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.008	-0.005	8.268	0.027	0.027	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.045	-0.036	13.371	0.010	0.010	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.018	-0.035	6.869	0.182	0.182	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.021	0.026	13.827	0.124	0.124	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.844	0.915	13.572	0.691	0.691	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.783	-0.884	14.960	-0.871	-0.871	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.065	-0.010	11.446	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.953	-0.970	13.525	-0.532	-0.532	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.040	-0.033	15.715	0.070	0.070	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.033	-0.006	16.498	0.038	0.038	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.021	-0.005	17.872	0.054	0.054	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.092	-0.084	17.595	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.004	0.013	17.788	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.046	0.022	13.847	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.057	0.004	13.649	-0.169	-0.169	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.063	-0.036	14.918	0.160	0.160	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.009	0.028	9.806	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.033	-0.023	14.315	0.125	0.125	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.029	0.011	13.825	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.020	0.000	17.614	0.070	0.070	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.055	-0.030	19.937	0.065	0.065	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.005	-0.009	19.653	-0.101	-0.101	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.845	-0.908	20.582	-0.619	-0.619	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.014	0.008	22.005	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.060	-0.036	24.043	0.062	0.062	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.019	-0.020	20.059	0.034	0.034	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.015	-0.007	20.279	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.898	-0.924	22.128	-0.449	-0.449	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.015	0.002	23.858	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.043	-0.033	25.386	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.005	0.006	18.460	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.035	-0.015	21.186	0.099	0.099	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.045	-0.043	19.892	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.040	-0.011	17.390	0.073	0.073	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.041	-0.031	17.984	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.038	-0.007	13.298	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.077	-0.036	14.562	0.103	0.103	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.790	0.890	12.313	0.867	0.867	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.050	0.019	14.054	-0.152	-0.152	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.043	0.036	13.254	0.020	0.020	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.011	-0.021	7.471	-0.153	-0.153	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.005	-0.009	8.445	0.269	0.269	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.001	0.001	9.548	-0.274	-0.274	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.043	0.018	11.282	0.233	0.233	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.045	0.010	14.464	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.032	0.000	14.095	-0.077	-0.077	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.867	0.921	17.966	0.427	0.427	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.093	0.034	19.713	0.047	0.047	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.010	0.000	14.953	-0.087	-0.087	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.041	-0.043	18.133	0.084	0.084	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.066	0.050	18.981	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.012	0.016	21.011	0.014	0.014	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.025	-0.009	21.930	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.065	-0.036	24.263	0.015	0.015	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.009	-0.015	21.604	0.008	0.008	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.002	0.003	21.278	0.021	0.021	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.063	-0.021	15.775	0.054	0.054	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.168	-0.042	16.556	-0.051	-0.051	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.762	-0.888	18.791	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.906	-0.937	22.404	-0.096	-0.096	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.072	-0.056	21.118	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.003	0.003	13.546	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.036	0.009	11.686	0.011	0.011	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.024	-0.008	4.397	0.108	0.235	-0.001	-0.004	-0.123	0.000
216	A	219	VAL	0	0.005	-0.003	8.215	-0.219	-0.219	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.784	-0.882	1.798	-26.893	-35.424	21.120	-5.882	-6.706	-0.076
218	A	221	THR	0	0.011	-0.018	4.811	-0.271	-0.113	-0.001	-0.023	-0.134	0.000
219	A	222	GLY	0	0.050	0.049	2.411	1.066	1.939	2.111	-0.880	-2.104	0.009
220	A	223	ALA	0	-0.057	-0.023	2.425	-8.260	-5.205	5.095	-1.833	-6.316	-0.020
221	A	224	SER	0	-0.017	-0.018	2.733	-2.409	0.208	0.787	-0.295	-3.108	-0.008
222	A	225	TYR	0	-0.054	-0.018	4.364	-0.423	0.176	0.000	-0.054	-0.545	0.000
223	A	226	ILE	0	-0.038	-0.003	4.970	-0.501	-0.327	-0.001	-0.002	-0.172	0.000
224	A	227	SER	0	-0.002	-0.004	4.540	0.637	0.723	-0.001	-0.008	-0.077	0.000
225	A	228	GLY	0	0.070	0.028	6.677	-0.479	-0.479	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.035	0.025	9.070	0.311	0.311	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.014	-0.027	11.474	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.049	-0.021	12.544	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.014	-0.009	12.490	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.025	-0.018	9.049	-0.060	-0.060	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.736	-0.844	12.504	1.045	1.045	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.844	0.922	15.502	-0.151	-0.151	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.003	0.002	12.948	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.028	0.000	11.955	-0.068	-0.068	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.921	-0.967	16.737	0.145	0.145	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.003	0.005	19.212	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.038	-0.030	16.160	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.036	-0.002	20.066	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.032	0.001	16.217	0.016	0.016	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.871	0.919	16.030	-0.775	-0.775	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.836	0.924	11.096	-1.411	-1.411	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.810	0.881	8.102	-1.438	-1.438	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.005	0.010	9.212	0.348	0.348	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.042	0.024	5.627	0.135	0.135	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.737	-0.854	6.901	1.481	1.481	0.000	0.000	0.000	0.000
246	A	249	TYR	0	-0.017	-0.042	8.688	-0.116	-0.116	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.024	-0.006	12.221	-0.102	-0.102	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.054	0.039	14.624	0.007	0.007	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.840	0.896	18.156	-0.158	-0.158	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.023	0.021	15.206	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.004	-0.020	20.667	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.766	-0.860	22.119	0.118	0.118	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.038	0.040	19.141	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	257	PRO	0	-0.014	-0.018	19.762	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.099	-0.058	22.353	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	259	LEU	0	0.006	0.019	17.991	0.013	0.013	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.008	0.016	21.470	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.839	-0.930	20.199	-0.331	-0.331	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.015	0.007	15.075	0.057	0.057	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.072	-0.030	17.918	-0.097	-0.097	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.034	0.015	12.837	0.014	0.014	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.034	0.014	17.663	-0.070	-0.070	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.024	0.020	15.029	0.007	0.007	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.052	0.022	18.889	0.030	0.030	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.110	-0.079	20.855	0.062	0.062	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.850	0.948	22.551	0.590	0.590	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.734	-0.863	21.077	-0.448	-0.448	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.053	-0.026	18.453	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.020	0.004	18.799	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.034	0.003	13.799	-0.047	-0.047	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.009	-0.017	18.093	0.086	0.086	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.032	-0.001	17.628	-0.065	-0.065	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.012	-0.011	17.139	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.716	-0.828	15.759	-0.792	-0.792	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.036	-0.046	12.656	-0.117	-0.117	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.004	0.002	12.512	0.122	0.122	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.043	0.024	8.842	0.025	0.025	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.033	-0.027	13.064	0.138	0.138	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.757	-0.882	12.700	0.069	0.069	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.030	-0.042	16.155	0.072	0.072	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.079	0.035	19.710	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.034	-0.002	22.815	0.016	0.016	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.043	0.015	23.058	0.020	0.020	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.877	0.932	24.884	-0.106	-0.106	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.778	0.886	15.356	-0.087	-0.087	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.013	-0.006	16.983	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.001	-0.003	8.760	0.034	0.034	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.000	0.005	11.769	-0.193	-0.193	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.005	0.017	8.469	0.271	0.271	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.021	-0.023	7.988	-0.294	-0.294	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.026	-0.025	2.601	4.846	4.254	6.240	-1.116	-4.531	-0.009
292	A	296	ALA	0	-0.023	-0.010	6.137	-0.484	-0.484	0.000	0.000	0.000	0.000
293	A	297	MET	0	0.014	-0.004	4.066	0.376	0.831	0.002	-0.051	-0.406	0.000
294	A	298	ASP	-1	-0.837	-0.885	6.729	0.568	0.568	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.028	-0.008	6.514	0.185	0.185	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.030	0.020	7.921	-0.194	-0.194	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.009	0.020	10.488	-0.267	-0.267	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.012	0.004	10.861	0.168	0.168	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.013	0.006	7.384	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.014	-0.001	10.471	-0.173	-0.173	0.000	0.000	0.000	0.000
301	A	305	PRO	0	0.006	-0.016	12.096	0.118	0.118	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.051	-0.022	9.445	-0.170	-0.170	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.077	0.034	10.039	0.217	0.217	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.023	-0.008	5.601	-0.288	-0.288	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.024	-0.022	7.651	0.487	0.487	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.072	0.039	6.288	-0.322	-0.322	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.020	-0.004	6.949	0.732	0.732	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.055	-0.044	8.788	0.238	0.238	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.008	-0.008	10.866	0.253	0.253	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.005	-0.002	8.045	0.172	0.172	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.837	0.927	9.486	1.779	1.779	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.768	0.891	14.523	0.793	0.793	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.041	-0.019	15.031	0.161	0.161	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.105	0.071	14.456	-0.173	-0.173	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.026	-0.026	12.058	0.043	0.043	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.782	-0.842	14.576	-0.773	-0.773	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.000	-0.006	9.592	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.796	-0.876	14.964	-0.587	-0.587	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.831	0.904	15.177	0.746	0.746	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.828	0.912	17.691	0.508	0.508	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.076	-0.068	21.203	0.088	0.088	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.022	-0.002	18.051	-0.025	-0.025	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.773	0.886	18.084	0.706	0.706	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.057	0.033	11.829	-0.070	-0.070	0.000	0.000	0.000	0.000
325	A	329	GLY	0	0.002	-0.009	16.088	0.116	0.116	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.005	0.001	13.117	-0.081	-0.081	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.005	0.015	18.059	0.111	0.111	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.017	-0.009	18.989	-0.078	-0.078	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.029	-0.001	17.194	0.035	0.035	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.012	0.005	19.230	-0.242	-0.242	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:330:S53 )