FMO DATABASE

FMODB ID: LL3L9

Calculation Name: 3SFC-A-Xray81

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	S53=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5264986.915754
FMO2-HF: Nuclear repulsion	5133998.892079
FMO2-HF: Total energy	-130988.023675
FMO2-MP2: Total energy	-131367.465404

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.
-354.195	-305.468	82.996	-40.523	-91.199	0.248

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.
-354.195	-305.468	82.996	-40.523	-91.199	-0.248

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 : 1 / q_Mulliken : 0.751 / q_NPA : 0.882

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	0.745	0.860	19.347	14.677	14.677	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.045	0.025	17.977	-0.411	-0.411	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.018	0.013	13.056	0.528	0.528	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.025	0.009	15.174	-0.714	-0.714	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.057	-0.023	10.431	-0.700	-0.700	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.005	0.007	10.854	1.730	1.730	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.040	-0.025	9.700	-2.920	-2.920	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.052	0.022	5.468	2.107	2.107	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.007	-0.015	6.970	-1.830	-1.830	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.761	-0.869	9.061	-20.143	-20.143	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.121	-0.066	4.329	-2.433	-2.142	0.000	-0.023	-0.268	0.000
12	A	13	GLN	0	-0.020	-0.004	2.003	-7.910	-6.869	3.152	-0.995	-3.198	-0.008
13	A	14	TYR	0	0.021	0.018	4.677	2.924	3.093	-0.001	-0.028	-0.140	0.000
14	A	15	TYR	0	-0.053	-0.051	6.757	-2.361	-2.361	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.065	0.029	9.396	1.893	1.893	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.986	-0.979	11.651	-16.928	-16.928	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.046	-0.019	11.553	0.118	0.118	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.002	0.004	14.877	0.305	0.305	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.022	-0.018	13.159	-0.222	-0.222	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.063	0.031	17.895	0.364	0.364	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.089	-0.026	21.292	0.101	0.101	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.020	-0.010	24.959	0.329	0.329	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.001	-0.005	20.942	-0.215	-0.215	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.017	0.026	18.847	-0.125	-0.125	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.006	-0.016	17.416	-0.462	-0.462	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.027	0.012	12.317	0.226	0.226	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.941	0.973	10.307	17.983	17.983	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.030	-0.033	8.072	-0.761	-0.761	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.032	0.030	2.797	-0.997	0.548	0.984	-0.649	-1.879	0.005
30	A	31	PHE	0	0.010	-0.001	5.282	-0.119	-0.013	-0.001	-0.009	-0.096	0.000
31	A	32	ASP	-1	-0.737	-0.845	2.045	-135.327	-128.210	10.061	-8.008	-9.170	-0.088
32	A	33	THR	0	0.006	-0.007	4.460	-0.243	-0.034	0.000	-0.017	-0.191	0.000
33	A	34	GLY	0	-0.024	-0.005	2.722	7.026	7.607	0.225	-0.253	-0.552	0.000
34	A	35	SER	0	-0.090	-0.055	3.327	6.111	7.605	0.056	-0.473	-1.077	-0.003
35	A	36	SER	0	0.037	0.008	4.944	1.872	1.913	-0.001	-0.005	-0.035	0.000
36	A	37	ASN	0	-0.018	-0.011	6.852	2.332	2.332	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.037	0.028	6.531	-2.776	-2.776	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.046	-0.023	3.477	2.881	3.660	0.010	-0.141	-0.647	0.001
39	A	40	VAL	0	0.047	0.032	8.296	-1.405	-1.405	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.028	0.018	9.878	0.590	0.590	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.003	-0.021	11.809	0.821	0.821	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.003	-0.013	15.211	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.941	0.966	17.961	12.844	12.844	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.058	-0.012	10.156	-0.260	-0.260	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.015	0.021	15.972	0.460	0.460	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.870	0.906	16.706	12.388	12.388	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.006	0.005	17.821	0.129	0.129	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.073	-0.055	12.076	0.059	0.059	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.011	-0.008	11.526	-0.404	-0.404	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.057	0.033	8.350	0.176	0.176	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.056	-0.020	13.260	0.802	0.802	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.054	-0.035	11.298	0.749	0.749	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.009	0.014	6.185	0.337	0.337	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.839	0.923	11.482	16.107	16.107	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.051	-0.031	13.795	-0.715	-0.715	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.037	-0.014	15.570	0.419	0.419	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.798	-0.892	17.178	-11.934	-11.934	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.034	-0.029	20.512	0.083	0.083	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.077	-0.047	21.677	0.418	0.418	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.925	-0.945	23.594	-10.513	-10.513	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.057	-0.047	22.170	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.011	-0.001	24.536	0.199	0.199	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.086	-0.065	22.820	0.302	0.302	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.026	-0.018	18.878	0.178	0.178	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.801	0.887	21.947	11.621	11.621	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.000	0.030	19.436	-0.142	-0.142	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.856	0.888	18.976	13.529	13.529	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.020	0.026	20.528	0.243	0.243	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.037	0.001	17.868	0.400	0.400	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.896	-0.941	16.014	-14.891	-14.891	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.021	-0.017	10.106	-0.390	-0.390	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.033	-0.016	10.157	0.226	0.226	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.031	-0.004	5.775	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.954	0.972	6.260	21.166	21.166	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.058	0.015	2.311	-10.993	-5.447	6.899	-2.691	-9.755	-0.005
76	A	78	SER	0	0.019	-0.006	2.139	-2.361	0.095	3.286	-1.565	-4.177	-0.005
77	A	79	THR	0	0.001	-0.002	1.979	-15.788	-10.187	12.462	-5.639	-12.425	0.026
78	A	80	GLY	0	0.042	0.023	4.128	-0.954	-0.393	0.006	-0.087	-0.480	0.000
79	A	81	THR	0	-0.085	-0.050	4.814	-1.508	-1.307	-0.001	-0.003	-0.197	0.000
80	A	82	VAL	0	0.013	0.026	4.655	0.801	0.924	-0.001	-0.004	-0.118	0.000
81	A	83	SER	0	-0.028	-0.036	7.052	-0.621	-0.621	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.086	0.049	10.710	0.086	0.086	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.010	-0.005	13.748	0.490	0.490	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.033	-0.006	12.972	-0.606	-0.606	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.069	-0.062	15.656	1.256	1.256	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.018	0.005	16.883	-0.726	-0.726	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.664	-0.802	18.419	-12.370	-12.370	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.019	-0.011	18.941	-0.430	-0.430	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.008	0.001	13.812	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.029	-0.011	17.690	0.474	0.474	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.048	0.002	14.085	-0.790	-0.790	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.072	0.043	16.706	0.406	0.406	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.022	0.002	18.418	0.518	0.518	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.021	-0.003	19.401	0.651	0.651	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.007	0.000	20.093	-0.607	-0.607	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.014	-0.004	16.909	0.343	0.343	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.018	0.005	19.174	0.084	0.084	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.003	-0.014	13.443	-0.180	-0.180	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.023	0.001	15.928	0.717	0.717	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.012	-0.009	12.041	-1.246	-1.246	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.010	-0.008	10.686	1.100	1.100	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.705	-0.798	11.366	-14.690	-14.690	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.024	-0.006	7.988	0.385	0.385	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.018	-0.009	11.337	0.489	0.489	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.865	-0.889	11.270	-14.937	-14.937	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.038	0.011	7.318	-0.701	-0.701	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.015	0.001	7.022	0.993	0.993	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.024	0.003	8.056	-0.938	-0.938	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.014	0.014	4.464	-0.930	-0.758	-0.001	-0.007	-0.164	0.000
110	A	112	PRO	0	0.030	-0.002	2.373	-1.894	0.796	1.586	-1.023	-3.253	0.005
111	A	113	PHE	0	0.054	0.002	2.670	-5.893	-2.714	0.786	-1.173	-2.792	-0.012
112	A	114	MET	0	-0.012	0.013	4.367	-0.314	-0.137	-0.001	-0.005	-0.171	0.000
113	A	115	LEU	0	-0.039	-0.011	2.482	-0.403	0.942	2.363	-0.708	-2.999	-0.002
114	A	116	ALA	0	-0.045	-0.009	2.266	-7.236	-4.792	2.305	-1.676	-3.073	-0.004
115	A	117	GLU	-1	-0.808	-0.873	2.936	-15.657	-16.504	0.170	1.013	-0.336	0.000
116	A	118	PHE	0	-0.068	-0.029	2.662	-4.468	0.122	1.654	-1.411	-4.833	0.010
117	A	119	ASP	-1	-0.779	-0.884	6.923	-20.041	-20.041	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.006	-0.014	7.162	0.284	0.284	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.060	-0.019	2.304	-3.503	-2.716	2.776	-0.648	-2.916	0.002
120	A	122	VAL	0	0.004	-0.003	5.124	3.198	3.284	-0.001	-0.008	-0.077	0.000
121	A	123	GLY	0	0.002	0.009	5.861	-3.018	-3.018	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.053	-0.034	6.636	5.562	5.562	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.025	0.023	7.812	1.509	1.509	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.017	0.000	9.117	2.373	2.373	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.027	0.006	11.816	-1.516	-1.516	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.896	-0.967	14.021	-20.303	-20.303	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.049	-0.021	7.895	2.184	2.184	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.011	0.019	9.134	-2.665	-2.665	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.005	0.005	7.939	2.444	2.444	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.039	0.012	11.876	0.396	0.396	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.825	0.904	14.409	17.208	17.208	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.009	0.005	12.432	1.048	1.048	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.041	0.012	13.497	-1.214	-1.214	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.050	0.043	11.315	0.191	0.191	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.047	0.021	11.571	1.377	1.377	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.013	-0.002	13.311	1.208	1.208	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.784	-0.872	15.272	-18.619	-18.619	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.022	-0.009	15.879	1.779	1.779	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.021	-0.006	15.925	0.931	0.931	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.030	-0.010	19.243	0.878	0.878	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.058	-0.042	20.807	0.881	0.881	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.050	-0.036	21.890	0.363	0.363	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.009	0.014	23.971	0.444	0.444	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.069	-0.025	22.335	0.289	0.289	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.041	-0.032	18.933	-0.302	-0.302	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.822	0.908	23.624	12.332	12.332	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.795	-0.892	22.780	-12.080	-12.080	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.802	-0.905	18.772	-17.353	-17.353	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.014	-0.015	17.593	-0.440	-0.440	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.004	-0.002	10.770	0.494	0.494	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.018	-0.004	14.903	-1.074	-1.074	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.018	-0.013	8.299	-0.058	-0.058	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.038	-0.031	13.370	0.275	0.275	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.024	-0.041	6.915	0.365	0.365	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.027	0.030	13.837	0.791	0.791	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.843	0.914	13.582	15.041	15.041	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.781	-0.882	14.966	-14.921	-14.921	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.067	-0.012	11.446	-0.362	-0.362	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.954	-0.971	13.525	-12.634	-12.634	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.038	-0.032	15.705	0.750	0.750	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.036	-0.007	16.488	0.383	0.383	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.018	-0.003	17.871	0.510	0.510	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.092	-0.084	17.585	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.003	0.013	17.773	-0.284	-0.284	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.046	0.021	13.843	-0.197	-0.197	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.056	0.003	13.644	-1.223	-1.223	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.059	-0.033	14.936	1.300	1.300	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.004	0.023	9.841	-0.724	-0.724	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.033	-0.022	14.329	1.319	1.319	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.025	0.010	13.821	-0.579	-0.579	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.028	0.007	17.596	0.983	0.983	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.036	-0.025	20.043	0.963	0.963	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.005	-0.022	19.725	-1.268	-1.268	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.852	-0.914	20.620	-13.176	-13.176	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.015	0.008	22.061	-0.345	-0.345	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.056	-0.033	24.120	0.836	0.836	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.020	-0.020	20.085	0.395	0.395	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.018	-0.009	20.304	-0.627	-0.627	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.895	-0.921	22.188	-11.278	-11.278	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.019	0.003	23.920	-0.388	-0.388	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.027	-0.024	25.211	-0.150	-0.150	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.013	0.010	18.925	-0.181	-0.181	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.068	-0.023	21.562	0.970	0.970	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.034	-0.051	19.785	-0.419	-0.419	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.050	-0.013	17.010	0.715	0.715	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.010	-0.005	17.561	-0.959	-0.959	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.039	-0.009	13.122	-0.316	-0.316	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.083	-0.037	14.695	1.149	1.149	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.792	0.891	12.326	23.889	23.889	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.050	0.019	13.975	-1.681	-1.681	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.064	0.046	13.167	-0.308	-0.308	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.036	-0.037	7.475	-2.571	-2.571	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.015	0.000	8.312	3.690	3.690	0.000	0.000	0.000	0.000
194	A	196	GLN	0	0.000	0.000	9.576	-1.901	-1.901	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.055	0.024	11.239	2.198	2.198	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.041	0.009	14.439	-0.800	-0.800	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.035	0.003	14.072	-0.243	-0.243	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.883	0.935	17.960	13.594	13.594	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.098	0.047	19.939	0.766	0.766	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.013	-0.011	15.225	-0.890	-0.890	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.022	-0.033	18.382	0.818	0.818	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.033	0.024	18.609	-0.700	-0.700	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.017	0.011	21.021	0.604	0.604	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.082	-0.045	23.899	0.066	0.066	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.020	0.006	24.131	0.288	0.288	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.015	-0.029	21.830	-0.273	-0.273	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.003	0.001	21.195	0.465	0.465	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.067	-0.017	15.769	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.171	-0.043	16.666	-0.437	-0.437	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.771	-0.897	18.816	-13.373	-13.373	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.897	-0.931	22.448	-11.603	-11.603	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.069	-0.057	21.189	0.043	0.043	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.008	0.006	14.003	-0.345	-0.345	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.026	0.003	11.563	-0.697	-0.697	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.023	-0.006	4.165	1.105	1.241	-0.001	-0.007	-0.128	0.000
216	A	219	VAL	0	0.015	0.010	8.362	0.344	0.344	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.799	-0.891	1.813	-139.187	-142.292	20.417	-8.958	-8.354	-0.125
218	A	221	THR	0	0.030	-0.010	4.655	-0.614	-0.393	-0.001	-0.030	-0.191	0.000
219	A	222	GLY	0	0.051	0.048	2.466	7.930	8.992	2.208	-1.155	-2.115	0.006
220	A	223	ALA	0	-0.077	-0.035	2.427	-11.944	-7.676	4.786	-2.421	-6.632	-0.031
221	A	224	SER	0	-0.009	-0.012	2.732	3.121	5.893	0.805	-0.462	-3.115	-0.009
222	A	225	TYR	0	-0.043	-0.009	4.360	3.435	4.030	0.000	-0.054	-0.541	0.000
223	A	226	ILE	0	-0.042	-0.006	4.920	-3.892	-3.718	-0.001	-0.002	-0.171	0.000
224	A	227	SER	0	-0.007	-0.003	4.541	0.986	1.090	-0.001	-0.009	-0.095	0.000
225	A	228	GLY	0	0.078	0.030	6.678	-0.317	-0.317	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.032	0.023	9.131	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.021	-0.021	11.556	0.526	0.526	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.046	-0.019	12.684	0.176	0.176	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.014	-0.010	12.575	0.744	0.744	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.029	-0.022	9.128	0.377	0.377	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.733	-0.850	12.574	-14.950	-14.950	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.850	0.925	15.531	13.547	13.547	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.004	-0.002	12.700	0.251	0.251	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.026	0.002	11.636	0.367	0.367	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.908	-0.961	16.505	-11.635	-11.635	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.007	-0.001	19.032	0.450	0.450	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.045	-0.029	15.890	0.018	0.018	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.034	0.002	19.839	0.225	0.225	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.032	-0.003	16.039	0.208	0.208	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.873	0.918	16.037	12.724	12.724	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.830	0.924	10.951	16.033	16.033	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.810	0.884	8.449	17.435	17.435	0.000	0.000	0.000	0.000
243	A	246	LEU	0	0.006	0.011	9.171	-0.427	-0.427	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.033	0.017	5.773	-0.079	-0.079	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.742	-0.865	6.672	-18.054	-18.054	0.000	0.000	0.000	0.000
246	A	249	TYR	0	-0.001	-0.026	8.478	1.207	1.207	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.033	-0.007	12.051	-0.202	-0.202	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.032	0.031	14.577	0.395	0.395	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.835	0.902	18.061	10.169	10.169	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.021	0.022	15.391	-0.095	-0.095	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.010	-0.016	20.635	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.738	-0.846	21.281	-10.340	-10.340	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.016	0.026	18.682	-0.066	-0.066	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.029	0.005	19.375	-0.303	-0.303	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.088	-0.051	21.397	0.076	0.076	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.007	0.014	17.820	0.221	0.221	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.031	0.014	21.042	-0.267	-0.267	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.788	-0.926	19.947	-14.033	-14.033	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.013	0.016	14.631	0.271	0.271	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.068	-0.028	17.363	-0.389	-0.389	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.045	0.016	12.790	-0.394	-0.394	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.074	0.038	17.387	-0.336	-0.336	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.013	0.008	14.905	0.130	0.130	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.005	-0.009	18.386	0.735	0.735	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.082	-0.043	20.647	0.797	0.797	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.812	0.911	21.734	15.074	15.074	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.750	-0.868	20.709	-15.168	-15.168	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.020	-0.007	18.125	0.344	0.344	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.026	0.013	18.532	-0.612	-0.612	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.040	0.008	13.787	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.002	-0.017	17.945	0.441	0.441	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.014	-0.001	17.353	-0.853	-0.853	0.000	0.000	0.000	0.000
273	A	276	ALA	0	0.007	-0.006	16.822	-0.449	-0.449	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.713	-0.827	15.682	-16.488	-16.488	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.036	-0.045	12.575	-1.614	-1.614	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.026	-0.001	12.516	-0.368	-0.368	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.036	0.021	8.769	0.116	0.116	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.024	-0.028	12.968	0.287	0.287	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.756	-0.884	13.129	-13.459	-13.459	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.033	-0.039	16.496	0.595	0.595	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.083	0.034	20.110	-0.181	-0.181	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.028	0.002	23.041	0.370	0.370	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.036	0.013	23.259	-0.240	-0.240	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.883	0.931	25.228	8.602	8.602	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.776	0.886	15.874	12.931	12.931	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.005	-0.003	17.019	0.092	0.092	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.002	-0.006	8.834	0.474	0.474	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.001	0.006	11.734	0.107	0.107	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.009	0.015	8.402	-0.582	-0.582	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.024	-0.024	7.939	-1.835	-1.835	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.024	-0.020	2.595	4.076	3.664	6.010	-1.145	-4.453	-0.011
292	A	296	ALA	0	-0.016	-0.008	6.205	-1.620	-1.620	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.001	-0.013	4.085	-0.789	-0.361	0.001	-0.044	-0.385	0.000
294	A	298	ASP	-1	-0.832	-0.886	6.783	-19.114	-19.114	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.038	-0.011	6.727	0.110	0.110	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.031	0.020	8.081	1.672	1.672	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.016	0.023	10.475	-1.712	-1.712	0.000	0.000	0.000	0.000
298	A	302	PRO	0	0.011	0.004	10.683	-0.163	-0.163	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.001	-0.001	7.375	1.620	1.620	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.009	-0.002	10.478	0.431	0.431	0.000	0.000	0.000	0.000
301	A	305	PRO	0	0.012	-0.013	12.114	1.002	1.002	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.052	-0.021	9.549	0.262	0.262	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.079	0.036	10.024	-0.492	-0.492	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.033	-0.018	5.508	-1.568	-1.568	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.004	-0.005	7.547	1.262	1.262	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.074	0.032	6.222	-2.464	-2.464	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.018	-0.007	6.887	4.469	4.469	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.053	-0.042	8.721	2.182	2.182	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.008	-0.008	10.823	2.119	2.119	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.013	-0.007	8.026	1.453	1.453	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.816	0.916	9.487	24.459	24.459	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.783	0.899	14.504	16.545	16.545	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.041	-0.018	15.258	1.567	1.567	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.105	0.068	14.563	-1.589	-1.589	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.026	-0.025	11.797	0.078	0.078	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.799	-0.850	14.560	-15.953	-15.953	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.000	-0.008	9.485	-0.200	-0.200	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.768	-0.863	14.610	-14.721	-14.721	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.793	0.873	13.751	20.135	20.135	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.945	0.965	17.231	12.968	12.968	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.085	-0.057	20.739	1.061	1.061	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.020	0.008	17.564	-0.416	-0.416	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.814	0.911	17.421	14.891	14.891	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.031	0.018	11.728	-0.668	-0.668	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.010	-0.008	15.991	1.042	1.042	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.017	-0.006	12.852	-1.085	-1.085	0.000	0.000	0.000	0.000
327	A	331	ALA	0	-0.001	0.009	18.028	1.066	1.066	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.017	-0.004	19.079	-0.888	-0.888	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.023	-0.004	17.270	0.467	0.467	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.004	0.010	19.302	-2.680	-2.680	0.000	0.000	0.000	0.000

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