FMO DATABASE

FMODB ID: 7JVJK

Calculation Name: 3SFC-B-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: 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	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5238554.576098
FMO2-HF: Nuclear repulsion	5107567.626143
FMO2-HF: Total energy	-130986.949955
FMO2-MP2: Total energy	-131366.317425

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.
-100.689	-63.846	60.402	-28.188	-69.060	0.089

Interactive mode: IFIE and PIEDA for fragment #331(B:328:S53 )

Summations of interaction energy for fragment #331(B:328: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.
-100.689	-63.846	60.402	-28.188	-69.06	-0.089

Interaction energy analysis for fragmet #331(B:328:S53 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.092 / q_NPA : -0.043

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	2	SER	1	0.735	0.850	19.133	0.590	0.590	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.046	0.026	17.812	-0.026	-0.026	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.037	0.023	12.925	0.052	0.052	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.025	0.011	14.994	-0.076	-0.076	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.054	-0.019	10.228	-0.017	-0.017	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.003	0.004	11.057	0.141	0.141	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.042	-0.025	9.829	-0.487	-0.487	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.042	0.017	5.630	0.284	0.284	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.005	-0.014	7.024	-0.419	-0.419	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.791	-0.886	9.091	-1.182	-1.182	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.094	-0.050	4.443	-0.533	-0.306	-0.001	-0.014	-0.212	0.000
12	B	13	GLN	0	-0.003	0.001	2.158	-3.120	-1.647	1.651	-0.712	-2.412	-0.004
13	B	14	TYR	0	0.022	0.010	4.791	0.757	0.905	-0.001	-0.015	-0.132	0.000
14	B	15	TYR	0	-0.042	-0.041	7.024	0.049	0.049	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.058	0.029	9.244	0.061	0.061	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.961	-0.971	11.550	-0.628	-0.628	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.047	-0.022	11.311	0.000	0.000	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.010	0.011	14.672	0.026	0.026	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.039	-0.037	13.036	-0.009	-0.009	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.059	0.027	17.745	0.021	0.021	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.080	-0.016	21.190	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.033	0.001	24.840	0.021	0.021	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.009	-0.011	20.695	0.003	0.003	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.004	0.018	18.765	0.004	0.004	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.001	-0.014	17.070	0.007	0.007	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.000	0.015	12.170	0.044	0.044	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.880	0.942	10.798	0.904	0.904	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.018	-0.023	7.856	0.112	0.112	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.056	0.033	2.864	-1.627	-0.199	0.432	-0.594	-1.266	0.004
30	B	31	PHE	0	-0.014	-0.010	5.239	0.037	0.153	-0.001	-0.007	-0.108	0.000
31	B	32	ASP	-1	-0.722	-0.859	2.418	-5.801	-3.456	8.687	-3.743	-7.289	-0.019
32	B	33	THR	0	-0.049	-0.027	4.389	-0.597	-0.437	0.000	-0.026	-0.134	0.000
33	B	34	GLY	0	0.033	0.014	2.400	-0.434	0.562	0.507	-0.643	-0.860	0.003
34	B	35	SER	0	-0.090	-0.054	2.962	-2.335	-0.394	0.276	-0.590	-1.628	-0.004
35	B	36	SER	0	0.028	-0.006	4.519	0.000	0.044	0.000	-0.011	-0.033	0.000
36	B	37	ASN	0	-0.022	-0.016	6.842	0.188	0.188	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.031	0.026	6.477	-0.268	-0.268	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.030	-0.019	3.340	-0.235	0.582	0.012	-0.156	-0.672	0.001
39	B	40	VAL	0	0.051	0.032	8.262	-0.056	-0.056	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.028	0.017	9.682	0.092	0.092	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.007	-0.031	11.826	-0.085	-0.085	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.006	-0.016	15.221	0.039	0.039	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.935	0.964	18.063	-0.070	-0.070	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.080	-0.011	10.564	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.018	0.011	16.079	-0.063	-0.063	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.881	0.922	16.555	-0.058	-0.058	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.008	0.005	18.077	-0.025	-0.025	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.076	-0.058	12.183	0.093	0.093	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.008	-0.012	11.492	-0.025	-0.025	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.088	0.040	8.697	-0.114	-0.114	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.065	-0.024	13.690	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.063	-0.037	12.002	-0.036	-0.036	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.005	-0.002	7.021	0.286	0.286	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.810	0.905	11.767	0.419	0.419	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.028	-0.022	13.720	0.024	0.024	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.050	-0.023	15.434	-0.047	-0.047	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.787	-0.867	17.049	0.032	0.032	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.010	0.001	20.423	-0.025	-0.025	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.129	-0.090	21.544	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.879	-0.934	23.358	-0.109	-0.109	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.119	-0.073	22.161	-0.019	-0.019	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.025	-0.023	24.525	0.013	0.013	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.072	-0.054	22.814	0.001	0.001	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.035	-0.018	18.963	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.815	0.888	21.808	0.162	0.162	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.029	0.041	20.998	-0.011	-0.011	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.018	-0.006	19.798	0.009	0.009	0.000	0.000	0.000	0.000
68	B	70	GLY	0	-0.027	-0.022	19.607	0.009	0.009	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.043	-0.028	18.520	0.035	0.035	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.767	-0.867	14.234	0.590	0.590	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.007	-0.002	10.097	-0.082	-0.082	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.036	-0.025	9.755	0.073	0.073	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.048	-0.014	5.779	-0.099	-0.099	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.813	0.881	6.072	-0.419	-0.419	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.039	0.007	2.537	-8.959	-3.242	2.551	-1.744	-6.524	-0.003
76	B	78	SER	0	0.017	-0.005	2.583	-3.796	-1.027	1.355	-1.085	-3.039	0.002
77	B	79	THR	0	-0.008	0.009	2.106	-18.132	-10.189	8.386	-4.834	-11.496	0.027
78	B	80	GLY	0	0.029	0.014	4.511	-3.431	-3.009	0.001	-0.046	-0.376	0.000
79	B	81	THR	0	-0.071	-0.038	5.222	-0.523	-0.341	-0.001	-0.003	-0.179	0.000
80	B	82	VAL	0	0.005	0.021	4.870	-0.203	-0.203	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.043	-0.052	7.203	-0.139	-0.139	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.065	0.018	10.867	-0.059	-0.059	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.066	-0.003	12.999	0.017	0.017	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.022	0.001	14.235	-0.049	-0.049	0.000	0.000	0.000	0.000
85	B	87	SER	0	0.007	-0.024	15.970	0.024	0.024	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.035	0.009	16.764	-0.036	-0.036	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.686	-0.797	18.240	-0.162	-0.162	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.014	-0.006	18.809	-0.027	-0.027	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.021	0.009	13.468	0.000	0.000	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.026	-0.011	17.343	0.007	0.007	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.044	0.012	14.145	-0.024	-0.024	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.085	0.050	16.730	0.010	0.010	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.031	0.000	18.505	0.012	0.012	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.013	-0.004	19.429	0.032	0.032	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.007	-0.001	19.621	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.008	0.006	17.001	0.006	0.006	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.028	-0.002	18.986	0.014	0.014	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.014	-0.015	13.435	-0.046	-0.046	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.016	-0.002	16.015	0.050	0.050	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.042	-0.021	11.949	-0.074	-0.074	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.049	0.015	10.735	0.070	0.070	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.724	-0.811	11.201	0.007	0.007	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.037	-0.008	8.064	0.059	0.059	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.024	-0.007	11.394	-0.072	-0.072	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.841	-0.869	11.735	0.800	0.800	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.024	0.013	6.932	0.151	0.151	0.000	0.000	0.000	0.000
107	B	109	PRO	0	0.001	0.006	7.235	-0.292	-0.292	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.026	0.001	8.043	0.020	0.020	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.025	0.010	4.830	-0.386	-0.386	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.041	0.004	2.404	-1.817	0.039	0.984	-0.641	-2.199	0.002
111	B	113	PHE	0	0.053	0.000	2.880	-5.396	-2.503	0.706	-1.139	-2.459	-0.011
112	B	114	MET	0	-0.036	-0.003	4.756	-0.745	-0.597	-0.001	-0.005	-0.142	0.000
113	B	115	LEU	0	-0.042	-0.011	2.312	-1.069	-0.067	1.485	-0.422	-2.065	-0.002
114	B	116	ALA	0	-0.002	0.017	3.062	-3.973	-2.397	0.124	-0.665	-1.035	-0.006
115	B	117	GLU	-1	-0.801	-0.860	3.816	-0.293	-0.137	0.006	-0.012	-0.150	0.000
116	B	118	PHE	0	-0.027	-0.019	3.209	-2.714	-0.055	0.285	-0.646	-2.298	0.006
117	B	119	ASP	-1	-0.819	-0.901	7.658	-0.377	-0.377	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.011	-0.012	6.897	0.263	0.263	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.045	-0.007	2.237	-0.874	-0.900	4.326	-0.876	-3.425	0.004
120	B	122	VAL	0	0.013	-0.001	4.932	-0.062	0.008	-0.001	-0.006	-0.063	0.000
121	B	123	GLY	0	0.010	0.015	5.673	-0.107	-0.107	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.063	-0.040	6.460	0.327	0.327	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.036	0.032	8.598	-0.048	-0.048	0.000	0.000	0.000	0.000
124	B	126	PHE	0	0.008	0.005	9.596	0.207	0.207	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.037	0.013	11.455	-0.044	-0.044	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.838	-0.914	13.816	-0.428	-0.428	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.085	-0.039	8.500	0.025	0.025	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.019	0.034	8.822	-0.071	-0.071	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.005	-0.002	7.643	0.139	0.139	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.034	0.007	11.607	-0.040	-0.040	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.736	0.865	14.328	0.326	0.326	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.013	0.010	12.667	-0.021	-0.021	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.025	0.003	13.979	-0.065	-0.065	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.042	0.033	11.137	0.029	0.029	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.050	0.025	11.317	0.044	0.044	0.000	0.000	0.000	0.000
136	B	138	PHE	0	-0.003	-0.004	13.063	0.040	0.040	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.767	-0.873	14.956	-0.691	-0.691	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.012	-0.005	15.932	0.086	0.086	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.021	-0.007	15.635	0.042	0.042	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.037	-0.013	19.123	0.034	0.034	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.043	-0.036	20.644	0.045	0.045	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.069	-0.046	22.193	0.048	0.048	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.003	0.007	23.843	0.018	0.018	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.071	-0.026	22.147	0.004	0.004	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.025	-0.029	18.833	-0.030	-0.030	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.810	0.906	23.520	0.464	0.464	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.799	-0.894	23.460	-0.438	-0.438	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.794	-0.901	18.922	-0.702	-0.702	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.016	-0.013	18.194	-0.030	-0.030	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.005	-0.002	11.252	0.074	0.074	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.016	-0.007	15.034	-0.070	-0.070	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.007	-0.010	7.975	0.008	0.008	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.065	-0.054	13.527	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.029	-0.037	7.032	0.142	0.142	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.049	0.042	14.091	0.126	0.126	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.841	0.890	13.595	0.620	0.620	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.776	-0.878	14.861	-0.812	-0.812	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.065	-0.010	11.547	-0.042	-0.042	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.961	-0.982	13.630	-0.533	-0.533	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.094	-0.045	16.155	0.072	0.072	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.003	-0.005	16.268	0.025	0.025	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.054	-0.034	18.278	0.079	0.079	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.053	-0.038	18.004	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	166	LEU	0	0.007	0.016	17.689	-0.033	-0.033	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.039	0.014	13.842	-0.021	-0.021	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.062	0.004	13.692	-0.146	-0.146	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.064	-0.033	14.721	0.143	0.143	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.014	0.028	9.572	-0.062	-0.062	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.049	-0.025	14.096	0.112	0.112	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.018	0.008	13.761	-0.042	-0.042	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.018	-0.004	17.587	0.063	0.063	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.037	-0.027	19.931	0.061	0.061	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.014	-0.009	19.548	-0.095	-0.095	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.811	-0.899	20.646	-0.578	-0.578	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.007	0.007	22.352	-0.028	-0.028	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.079	-0.042	23.742	0.060	0.060	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.023	-0.022	20.062	0.023	0.023	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.023	-0.002	20.651	-0.059	-0.059	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.896	-0.929	22.306	-0.416	-0.416	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.009	-0.001	24.209	-0.023	-0.023	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.055	-0.038	25.841	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.021	0.012	18.627	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.054	-0.014	21.820	0.056	0.056	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.053	-0.049	19.655	-0.054	-0.054	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.038	-0.017	16.563	0.074	0.074	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.028	-0.014	17.273	-0.046	-0.046	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.053	-0.009	12.302	-0.020	-0.020	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.051	-0.020	14.705	0.128	0.128	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.837	0.917	10.163	1.276	1.276	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.076	0.025	13.256	-0.143	-0.143	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.062	-0.026	11.516	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	194	VAL	0	0.005	-0.008	5.641	-0.089	-0.089	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.017	-0.002	7.682	0.328	0.328	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.036	-0.016	8.743	-0.284	-0.284	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.033	0.017	10.768	0.280	0.280	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.023	0.006	14.181	0.072	0.072	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.011	0.000	14.339	-0.047	-0.047	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.762	0.846	18.070	0.385	0.385	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.062	0.036	20.200	0.053	0.053	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.022	-0.009	15.656	-0.082	-0.082	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.008	-0.028	19.012	0.074	0.074	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.020	0.010	19.490	-0.029	-0.029	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.019	0.018	22.186	0.023	0.023	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.092	-0.053	25.350	-0.012	-0.012	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.019	-0.010	26.097	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.019	-0.011	22.481	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.062	-0.027	21.818	0.024	0.024	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.054	0.027	16.369	0.050	0.050	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.157	-0.031	16.504	-0.052	-0.052	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.807	-0.913	19.065	-0.046	-0.046	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.876	-0.921	22.870	-0.102	-0.102	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.045	-0.035	20.947	-0.045	-0.045	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.005	0.000	12.809	-0.068	-0.068	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.042	0.017	11.821	0.052	0.052	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.013	-0.008	4.412	0.032	0.176	-0.001	-0.006	-0.137	0.000
216	B	219	VAL	0	0.010	0.010	7.999	-0.295	-0.295	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.786	-0.893	1.827	-26.590	-35.544	21.372	-5.724	-6.694	-0.077
218	B	221	THR	0	0.004	-0.028	4.744	-0.404	-0.243	-0.001	-0.028	-0.132	0.000
219	B	222	GLY	0	0.051	0.052	2.506	0.916	2.208	1.916	-1.118	-2.090	0.010
220	B	223	ALA	0	-0.051	-0.015	2.622	-8.485	-5.145	2.339	-1.121	-4.558	-0.019
221	B	224	SER	0	-0.025	-0.026	3.221	-1.541	0.724	0.136	-0.552	-1.849	-0.003
222	B	225	TYR	0	-0.009	-0.007	3.184	-1.032	0.021	0.035	-0.171	-0.918	-0.001
223	B	226	ILE	0	-0.014	0.011	6.796	-0.659	-0.659	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.013	-0.014	5.078	0.667	0.667	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.069	0.025	7.143	-0.575	-0.575	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.032	0.037	8.792	0.380	0.380	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.001	-0.034	10.771	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.019	-0.008	11.823	-0.069	-0.069	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.008	-0.007	12.738	-0.116	-0.116	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.025	-0.008	9.429	-0.097	-0.097	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.827	-0.904	12.852	0.977	0.977	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.868	0.919	15.734	-0.277	-0.277	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.007	0.004	13.595	-0.064	-0.064	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.029	-0.005	12.721	-0.078	-0.078	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.881	-0.917	17.238	0.216	0.216	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.022	-0.009	19.948	-0.030	-0.030	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.013	-0.006	16.876	-0.038	-0.038	0.000	0.000	0.000	0.000
238	B	241	GLY	0	0.004	0.012	20.875	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.004	0.018	17.319	0.007	0.007	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.804	0.878	18.186	-0.330	-0.330	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.917	0.961	11.616	-1.726	-1.726	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.787	0.879	10.420	-0.862	-0.862	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.002	0.005	12.239	0.146	0.146	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.037	0.016	7.498	0.065	0.065	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.782	-0.872	8.387	1.714	1.714	0.000	0.000	0.000	0.000
246	B	249	TYR	0	-0.046	-0.045	10.087	-0.080	-0.080	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.016	-0.018	12.736	-0.076	-0.076	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.044	0.035	15.503	0.005	0.005	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.838	0.897	18.914	-0.125	-0.125	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.036	0.006	16.219	0.002	0.002	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.004	-0.014	21.494	-0.014	-0.014	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.792	-0.883	22.805	0.099	0.099	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.000	0.036	20.348	-0.005	-0.005	0.000	0.000	0.000	0.000
254	B	257	PRO	0	-0.007	-0.018	21.093	-0.018	-0.018	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.109	-0.066	23.860	0.000	0.000	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.009	0.011	18.717	0.018	0.018	0.000	0.000	0.000	0.000
257	B	260	PRO	0	-0.003	0.011	22.300	-0.036	-0.036	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.786	-0.886	21.242	-0.255	-0.255	0.000	0.000	0.000	0.000
259	B	262	ILE	0	0.000	-0.002	16.420	0.038	0.038	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.080	-0.020	19.375	-0.077	-0.077	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.041	0.021	13.892	0.027	0.027	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.022	0.014	18.407	-0.077	-0.077	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.024	0.011	15.509	-0.013	-0.013	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.039	0.014	19.298	0.020	0.020	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.023	-0.006	21.261	0.033	0.033	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.816	0.908	21.873	0.583	0.583	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.742	-0.873	21.848	-0.409	-0.409	0.000	0.000	0.000	0.000
268	B	271	TYR	0	0.004	0.009	18.673	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.016	0.001	19.450	-0.025	-0.025	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.033	0.001	14.410	-0.047	-0.047	0.000	0.000	0.000	0.000
271	B	274	THR	0	-0.020	-0.040	18.995	0.076	0.076	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.044	0.006	18.592	-0.042	-0.042	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.032	-0.021	18.136	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.742	-0.829	16.568	-0.688	-0.688	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.025	-0.031	13.561	-0.088	-0.088	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.021	0.000	13.504	0.136	0.136	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.013	0.006	8.926	-0.015	-0.015	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.048	-0.042	14.621	0.096	0.096	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.784	-0.879	16.399	-0.112	-0.112	0.000	0.000	0.000	0.000
280	B	283	SER	0	0.028	0.010	18.423	0.014	0.014	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.062	0.031	21.926	0.006	0.006	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.002	0.003	23.732	0.028	0.028	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.017	0.002	24.116	0.015	0.015	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.872	0.923	25.011	-0.030	-0.030	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.860	0.915	19.056	0.069	0.069	0.000	0.000	0.000	0.000
286	B	289	LEU	0	-0.009	-0.002	17.365	-0.012	-0.012	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.036	0.022	9.674	0.137	0.137	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.021	0.023	12.341	-0.159	-0.159	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.001	0.012	9.113	0.270	0.270	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.010	-0.003	9.229	-0.262	-0.262	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.006	-0.019	6.021	0.088	0.088	0.000	0.000	0.000	0.000
292	B	296	ALA	0	-0.003	0.002	7.146	-0.284	-0.284	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.011	-0.016	2.820	1.051	1.121	2.840	-0.818	-2.092	0.001
294	B	298	ASP	-1	-0.822	-0.881	5.948	0.525	0.525	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.026	-0.006	4.720	0.159	0.409	-0.001	-0.007	-0.242	0.000
296	B	300	PRO	0	0.035	0.016	6.006	-0.341	-0.341	0.000	0.000	0.000	0.000
297	B	301	PRO	0	-0.002	0.011	8.012	-0.427	-0.427	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.012	-0.002	8.403	0.316	0.316	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.033	0.001	4.543	0.093	0.253	-0.001	-0.008	-0.152	0.000
300	B	304	GLY	0	0.018	0.019	7.734	-0.463	-0.463	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.007	-0.011	9.721	0.171	0.171	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.037	-0.037	8.338	-0.114	-0.114	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.062	0.025	10.096	0.269	0.269	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.029	0.000	6.122	-0.372	-0.372	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.026	-0.022	8.160	0.627	0.627	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.086	0.052	6.709	-0.303	-0.303	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.012	-0.009	7.231	0.721	0.721	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.061	-0.049	9.144	0.223	0.223	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.014	-0.009	11.081	0.230	0.230	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.016	-0.006	8.282	0.128	0.128	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.874	0.948	9.797	1.661	1.661	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.790	0.903	14.795	0.720	0.720	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.028	-0.015	15.506	0.139	0.139	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.090	0.060	14.884	-0.167	-0.167	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.016	-0.020	11.879	0.013	0.013	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.807	-0.853	14.720	-0.753	-0.753	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.013	-0.003	9.995	-0.047	-0.047	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.759	-0.866	15.338	-0.551	-0.551	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.767	0.851	13.797	0.879	0.879	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.931	0.970	17.495	0.487	0.487	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.113	-0.071	20.502	0.106	0.106	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.003	0.011	16.208	-0.032	-0.032	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.847	0.916	16.718	0.583	0.583	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.027	0.022	11.559	-0.048	-0.048	0.000	0.000	0.000	0.000
325	B	329	GLY	0	0.016	0.000	15.732	0.119	0.119	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.019	-0.016	13.110	-0.098	-0.098	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.029	0.025	18.210	0.095	0.095	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.047	-0.020	19.327	-0.067	-0.067	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.004	-0.012	17.547	0.013	0.013	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.008	0.015	19.708	-0.192	-0.192	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:328:S53 )