FMO DATABASE

FMODB ID: 3NVNL

Calculation Name: 3SFC-B-Xray82

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	S53=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5240386.305767
FMO2-HF: Nuclear repulsion	5109398.245032
FMO2-HF: Total energy	-130988.060735
FMO2-MP2: Total energy	-131367.410558

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.
-339.665	-298.645	76.008	-38.879	-78.148	0.251

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.
-339.665	-298.645	76.008	-38.879	-78.148	-0.251

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 : 1 / q_Mulliken : 0.747 / q_NPA : 0.860

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	0.738	0.853	19.133	14.717	14.717	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.054	0.027	17.812	-0.456	-0.456	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.035	0.021	12.924	0.467	0.467	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.030	0.014	14.994	-0.698	-0.698	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.059	-0.022	10.226	-0.684	-0.684	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.001	0.006	11.057	1.654	1.654	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.043	-0.026	9.829	-2.909	-2.909	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.041	0.017	5.630	1.368	1.368	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.008	-0.012	7.023	-1.594	-1.594	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.784	-0.882	9.091	-19.624	-19.624	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.088	-0.045	4.443	-2.333	-2.109	-0.001	-0.015	-0.209	0.000
12	B	13	GLN	0	-0.012	-0.005	2.158	-7.705	-6.167	1.636	-0.732	-2.442	-0.005
13	B	14	TYR	0	0.024	0.012	4.791	3.047	3.192	-0.001	-0.015	-0.129	0.000
14	B	15	TYR	0	-0.048	-0.045	7.024	-2.631	-2.631	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.062	0.031	9.244	1.928	1.928	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.958	-0.970	11.550	-16.627	-16.627	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.046	-0.021	11.291	0.078	0.078	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.009	0.011	14.656	0.295	0.295	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.042	-0.035	13.019	-0.230	-0.230	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.061	0.026	17.728	0.344	0.344	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.077	-0.015	21.174	0.058	0.058	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.039	0.004	24.823	0.324	0.324	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.008	-0.010	20.678	-0.265	-0.265	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.014	0.028	18.746	-0.188	-0.188	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.004	-0.012	17.070	-0.417	-0.417	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.003	0.014	12.150	0.406	0.406	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.885	0.945	10.797	18.051	18.051	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.018	-0.023	7.839	-0.782	-0.782	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.053	0.032	2.866	-0.642	0.731	0.444	-0.551	-1.266	0.004
30	B	31	PHE	0	-0.001	-0.001	5.239	-0.509	-0.387	-0.001	-0.008	-0.114	0.000
31	B	32	ASP	-1	-0.733	-0.846	1.906	-138.595	-136.583	17.012	-9.196	-9.828	-0.093
32	B	33	THR	0	-0.024	-0.012	4.389	-1.241	-1.003	0.000	-0.029	-0.208	0.000
33	B	34	GLY	0	0.023	0.007	2.476	8.754	9.455	0.410	-0.434	-0.678	-0.001
34	B	35	SER	0	-0.096	-0.059	2.955	3.962	6.256	0.263	-0.867	-1.689	-0.008
35	B	36	SER	0	0.045	0.007	4.517	2.556	2.604	0.000	-0.012	-0.036	0.000
36	B	37	ASN	0	-0.023	-0.015	6.854	2.230	2.230	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.034	0.027	6.472	-2.740	-2.740	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.040	-0.019	3.348	2.903	3.705	0.012	-0.136	-0.678	0.001
39	B	40	VAL	0	0.053	0.033	8.250	-1.462	-1.462	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.033	0.020	9.746	0.580	0.580	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.013	-0.033	11.824	0.828	0.828	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.001	-0.011	15.207	-0.110	-0.110	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.924	0.961	17.997	12.894	12.894	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.082	-0.014	10.534	-0.117	-0.117	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.020	0.015	16.049	0.449	0.449	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.882	0.924	16.600	12.440	12.440	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.017	0.009	18.021	0.197	0.197	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.073	-0.057	12.288	-0.365	-0.365	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.011	-0.009	11.481	-0.332	-0.332	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.083	0.038	8.652	0.235	0.235	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.060	-0.021	13.690	0.855	0.855	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.057	-0.033	11.897	0.832	0.832	0.000	0.000	0.000	0.000
53	B	55	HIS	0	-0.007	-0.005	7.017	0.871	0.871	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.818	0.908	11.764	16.487	16.487	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.031	-0.024	13.755	-0.706	-0.706	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.049	-0.025	15.401	0.270	0.270	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.776	-0.865	17.023	-11.937	-11.937	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.017	-0.019	20.415	0.118	0.118	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.130	-0.090	21.553	0.433	0.433	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.872	-0.929	23.322	-10.871	-10.871	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.117	-0.073	22.138	0.291	0.291	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.014	-0.019	24.508	0.184	0.184	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.065	-0.049	22.874	0.323	0.323	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.036	-0.026	18.881	-0.067	-0.067	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.827	0.895	21.808	12.514	12.514	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.042	0.047	20.860	-0.670	-0.670	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.845	0.873	19.066	13.425	13.425	0.000	0.000	0.000	0.000
68	B	70	GLY	0	-0.001	0.019	19.886	0.328	0.328	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.011	0.017	17.595	0.433	0.433	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.896	-0.940	15.980	-15.012	-15.012	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.024	-0.020	10.125	-0.422	-0.422	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.019	-0.012	10.249	0.161	0.161	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.032	-0.003	5.932	-0.095	-0.095	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.955	0.975	6.176	20.899	20.899	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.048	0.010	2.368	-10.697	-5.519	6.610	-2.565	-9.223	-0.001
76	B	78	SER	0	0.015	-0.008	2.187	-0.032	2.661	3.506	-1.738	-4.461	-0.006
77	B	79	THR	0	-0.001	0.008	2.090	-12.234	-4.960	8.446	-4.422	-11.298	0.021
78	B	80	GLY	0	0.045	0.026	4.407	-0.393	0.042	0.001	-0.049	-0.386	0.000
79	B	81	THR	0	-0.079	-0.046	5.085	-1.155	-0.962	-0.001	-0.003	-0.190	0.000
80	B	82	VAL	0	0.013	0.025	4.766	0.776	0.876	-0.001	-0.004	-0.096	0.000
81	B	83	SER	0	-0.046	-0.044	7.129	-0.472	-0.472	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.066	0.034	10.777	0.050	0.050	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.048	-0.010	13.608	0.426	0.426	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.018	-0.003	13.003	-0.601	-0.601	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.056	-0.054	15.592	1.278	1.278	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.031	0.009	16.820	-0.322	-0.322	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.695	-0.800	18.369	-12.403	-12.403	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.002	0.000	18.942	-0.447	-0.447	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.008	0.002	13.633	-0.264	-0.264	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.032	-0.014	17.481	0.658	0.658	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.043	0.001	14.173	-0.736	-0.736	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.086	0.052	16.714	0.414	0.414	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.026	0.002	18.499	0.463	0.463	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.017	-0.004	19.378	0.616	0.616	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.006	0.010	19.774	-0.377	-0.377	0.000	0.000	0.000	0.000
96	B	98	VAL	0	-0.009	-0.010	16.763	0.323	0.323	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.025	0.002	18.960	-0.033	-0.033	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.008	-0.009	13.463	-0.072	-0.072	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.028	-0.011	16.187	0.802	0.802	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.025	-0.009	11.830	-1.283	-1.283	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.032	0.000	10.607	1.149	1.149	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.703	-0.795	11.200	-14.883	-14.883	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.030	-0.009	7.958	0.420	0.420	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.016	-0.009	11.280	0.494	0.494	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.852	-0.889	11.547	-14.584	-14.584	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.027	0.012	7.023	-0.786	-0.786	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.005	0.005	7.164	0.967	0.967	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.026	0.003	8.094	-1.091	-1.091	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.015	0.014	4.768	-0.937	-0.789	-0.001	-0.004	-0.142	0.000
110	B	112	PRO	0	0.027	-0.004	2.380	-0.798	1.071	1.118	-0.677	-2.310	0.001
111	B	113	PHE	0	0.050	-0.003	2.776	-6.002	-2.985	0.804	-1.221	-2.600	-0.013
112	B	114	MET	0	-0.025	0.003	4.729	-0.289	-0.149	-0.001	-0.006	-0.133	0.000
113	B	115	LEU	0	-0.041	-0.011	2.309	0.030	1.086	1.450	-0.426	-2.080	-0.003
114	B	116	ALA	0	-0.009	0.013	3.063	-5.147	-3.508	0.124	-0.699	-1.064	-0.006
115	B	117	GLU	-1	-0.792	-0.855	3.820	-16.291	-16.136	0.005	-0.014	-0.147	0.000
116	B	118	PHE	0	-0.031	-0.021	3.208	-2.598	0.017	0.282	-0.619	-2.278	0.005
117	B	119	ASP	-1	-0.816	-0.899	7.661	-19.740	-19.740	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.012	-0.011	6.866	0.197	0.197	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.057	-0.013	2.226	-3.239	-3.410	4.366	-0.776	-3.418	0.001
120	B	122	VAL	0	0.025	0.006	4.915	3.207	3.300	-0.001	-0.006	-0.086	0.000
121	B	123	GLY	0	-0.009	0.004	5.679	-3.124	-3.124	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.049	-0.033	6.458	5.807	5.807	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.027	0.028	8.006	1.503	1.503	0.000	0.000	0.000	0.000
124	B	126	PHE	0	0.019	0.011	9.194	3.091	3.091	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.035	0.010	11.493	-1.688	-1.688	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.830	-0.909	13.821	-18.388	-18.388	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.084	-0.038	8.534	-0.554	-0.554	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.013	0.030	8.837	-2.789	-2.789	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.002	0.000	7.559	2.367	2.367	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.032	0.005	11.568	0.301	0.301	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.743	0.869	14.301	18.561	18.561	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.008	0.007	12.687	0.781	0.781	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.025	0.003	13.878	-1.335	-1.335	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.038	0.031	11.130	0.171	0.171	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.047	0.023	11.284	1.309	1.309	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.001	-0.002	13.057	1.148	1.148	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.770	-0.875	14.883	-19.286	-19.286	0.000	0.000	0.000	0.000
138	B	140	ASN	0	-0.013	-0.008	15.886	1.804	1.804	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.021	-0.001	15.628	0.964	0.964	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.044	-0.014	19.087	0.858	0.858	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.044	-0.038	20.605	0.862	0.862	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.044	-0.033	21.825	0.404	0.404	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.005	0.013	23.757	0.471	0.471	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.062	-0.022	22.017	0.308	0.308	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.020	-0.027	18.918	-0.404	-0.404	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.803	0.903	23.659	12.435	12.435	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.796	-0.899	22.365	-12.338	-12.338	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.800	-0.902	18.395	-17.693	-17.693	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.006	-0.007	17.604	-0.372	-0.372	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.007	-0.002	10.647	0.505	0.505	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.012	-0.011	14.995	-0.668	-0.668	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.017	-0.015	7.944	-0.182	-0.182	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.056	-0.049	13.495	0.211	0.211	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.032	-0.038	7.020	0.179	0.179	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.054	0.045	14.082	0.831	0.831	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.842	0.890	13.592	14.865	14.865	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.773	-0.876	14.863	-14.578	-14.578	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.070	-0.013	11.547	-0.353	-0.353	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.959	-0.981	13.630	-13.011	-13.011	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.089	-0.043	16.164	0.726	0.726	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.000	-0.007	16.288	0.253	0.253	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.050	-0.032	18.269	0.745	0.745	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.050	-0.035	18.005	-0.016	-0.016	0.000	0.000	0.000	0.000
164	B	166	LEU	0	0.007	0.016	17.684	-0.321	-0.321	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.039	0.014	13.839	-0.150	-0.150	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.059	0.002	13.689	-1.090	-1.090	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.062	-0.031	14.728	1.229	1.229	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.009	0.025	9.558	-0.696	-0.696	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.043	-0.021	14.083	1.324	1.324	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.002	0.000	13.817	-0.799	-0.799	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.015	-0.004	17.673	0.939	0.939	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.029	-0.022	19.990	0.942	0.942	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.013	-0.012	19.577	-1.308	-1.308	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.814	-0.900	20.640	-13.079	-13.079	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.009	0.007	22.333	-0.295	-0.295	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.076	-0.040	23.721	0.837	0.837	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.024	-0.023	20.050	0.301	0.301	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.022	-0.002	20.639	-0.720	-0.720	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.894	-0.927	22.293	-11.109	-11.109	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.012	0.002	24.157	-0.384	-0.384	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.052	-0.037	25.805	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.018	0.010	18.597	-0.147	-0.147	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.041	-0.012	21.583	0.912	0.912	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.052	-0.050	19.780	-0.619	-0.619	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.038	-0.016	16.638	0.694	0.694	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.019	-0.010	17.366	-0.245	-0.245	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.058	-0.012	12.365	-0.299	-0.299	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.046	-0.017	14.775	1.374	1.374	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.838	0.919	10.201	28.379	28.379	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.080	0.027	13.376	-1.396	-1.396	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.061	-0.025	11.566	-0.574	-0.574	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.008	-0.016	5.675	-2.148	-2.148	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.020	-0.001	7.766	3.948	3.948	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.039	-0.021	8.784	-1.524	-1.524	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.035	0.018	10.812	2.231	2.231	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.028	0.008	14.217	0.259	0.259	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.013	-0.001	14.339	0.104	0.104	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.765	0.853	18.028	14.322	14.322	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.060	0.032	20.034	0.772	0.772	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.021	-0.008	15.507	-0.829	-0.829	0.000	0.000	0.000	0.000
201	B	203	SER	0	-0.002	-0.026	18.814	0.768	0.768	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.026	0.014	19.338	-0.549	-0.549	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.020	0.016	21.997	0.511	0.511	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.087	-0.051	25.139	0.140	0.140	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.020	-0.011	25.895	0.327	0.327	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.029	-0.015	22.289	-0.280	-0.280	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.053	-0.023	21.489	0.526	0.526	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.056	0.032	16.348	-0.178	-0.178	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.169	-0.036	16.534	-0.642	-0.642	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.789	-0.906	19.094	-13.229	-13.229	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.869	-0.918	22.935	-11.413	-11.413	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.053	-0.042	20.959	-0.029	-0.029	0.000	0.000	0.000	0.000
213	B	216	LEU	0	-0.007	-0.002	12.800	-0.069	-0.069	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.048	0.021	11.836	-0.392	-0.392	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.022	-0.013	4.443	0.489	0.617	-0.001	-0.005	-0.122	0.000
216	B	219	VAL	0	0.024	0.018	7.991	-1.621	-1.621	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.778	-0.884	1.805	-135.995	-140.075	21.330	-8.971	-8.280	-0.124
218	B	221	THR	0	0.028	-0.013	4.672	-0.986	-0.768	-0.001	-0.031	-0.186	0.000
219	B	222	GLY	0	0.040	0.044	2.497	7.853	9.187	2.076	-1.338	-2.071	0.008
220	B	223	ALA	0	-0.070	-0.031	2.671	-11.428	-7.258	2.022	-1.518	-4.673	-0.026
221	B	224	SER	0	-0.016	-0.020	3.219	3.013	5.350	0.137	-0.620	-1.853	-0.004
222	B	225	TYR	0	-0.003	-0.003	3.149	1.608	2.709	0.040	-0.192	-0.948	-0.001
223	B	226	ILE	0	-0.008	0.016	6.805	-3.019	-3.019	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.022	-0.020	5.077	0.551	0.551	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.075	0.030	7.142	-0.294	-0.294	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.037	0.037	8.704	-0.046	-0.046	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.005	-0.044	10.646	0.689	0.689	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.010	0.003	11.825	0.093	0.093	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.002	-0.001	12.746	0.888	0.888	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.029	-0.017	9.360	0.414	0.414	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.902	-0.944	12.762	-12.281	-12.281	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.822	0.890	15.589	12.733	12.733	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.009	0.013	13.732	0.366	0.366	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.030	-0.012	12.552	0.614	0.614	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.893	-0.930	17.042	-11.072	-11.072	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.007	-0.002	20.005	0.498	0.498	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.022	-0.007	16.912	0.172	0.172	0.000	0.000	0.000	0.000
238	B	241	GLY	0	0.004	0.013	20.873	0.251	0.251	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.010	0.014	17.283	0.311	0.311	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.814	0.883	18.220	11.287	11.287	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.868	0.925	11.251	14.741	14.741	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.786	0.875	10.674	15.695	15.695	0.000	0.000	0.000	0.000
243	B	246	LEU	0	0.020	0.007	11.142	-0.541	-0.541	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.071	0.039	6.989	-0.055	-0.055	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.789	-0.869	8.491	-17.709	-17.709	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.015	0.013	10.128	1.106	1.106	0.000	0.000	0.000	0.000
247	B	250	VAL	0	0.001	-0.009	12.644	-0.381	-0.381	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.057	0.039	15.402	0.377	0.377	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.836	0.897	18.893	9.567	9.567	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.029	0.007	16.229	-0.432	-0.432	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.006	-0.012	21.506	0.035	0.035	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.789	-0.881	22.828	-9.632	-9.632	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.006	0.034	20.409	-0.121	-0.121	0.000	0.000	0.000	0.000
254	B	257	PRO	0	-0.005	-0.018	21.165	-0.170	-0.170	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.105	-0.064	23.941	0.369	0.369	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.013	0.008	18.649	0.135	0.135	0.000	0.000	0.000	0.000
257	B	260	PRO	0	-0.001	0.012	22.197	0.020	0.020	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.792	-0.891	21.158	-13.058	-13.058	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.009	-0.005	16.282	0.222	0.222	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.070	-0.024	19.109	-0.398	-0.398	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.029	0.017	13.790	-0.400	-0.400	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.036	0.021	18.284	-0.385	-0.385	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.019	0.004	15.468	-0.391	-0.391	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.025	0.006	19.273	0.479	0.479	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.022	-0.005	21.218	0.578	0.578	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.818	0.912	21.599	14.843	14.843	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.731	-0.865	21.668	-14.753	-14.753	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.015	-0.001	18.527	0.258	0.258	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.043	0.018	19.353	-0.631	-0.631	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.045	-0.005	14.381	-0.130	-0.130	0.000	0.000	0.000	0.000
271	B	274	THR	0	-0.015	-0.038	18.934	0.608	0.608	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.044	0.008	18.576	-0.724	-0.724	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.029	-0.019	18.182	-0.413	-0.413	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.747	-0.830	16.611	-15.685	-15.685	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.033	-0.036	13.614	-1.316	-1.316	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.018	0.000	13.540	-0.350	-0.350	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.008	0.003	9.066	0.173	0.173	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.046	-0.042	14.727	0.371	0.371	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.784	-0.878	16.584	-11.702	-11.702	0.000	0.000	0.000	0.000
280	B	283	SER	0	0.028	0.010	18.594	0.601	0.601	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.062	0.030	22.021	-0.239	-0.239	0.000	0.000	0.000	0.000
282	B	285	SER	0	0.002	0.004	23.758	0.414	0.414	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.020	0.004	24.157	-0.214	-0.214	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.874	0.924	24.994	8.778	8.778	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.862	0.915	19.297	11.518	11.518	0.000	0.000	0.000	0.000
286	B	289	LEU	0	-0.006	0.000	17.267	0.143	0.143	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.033	0.022	9.732	0.464	0.464	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.024	0.028	12.300	0.079	0.079	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.003	0.012	9.149	-0.656	-0.656	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.012	-0.003	9.161	-1.654	-1.654	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.029	-0.022	5.959	0.886	0.886	0.000	0.000	0.000	0.000
292	B	296	ALA	0	-0.004	-0.004	7.081	-1.150	-1.150	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.015	-0.018	2.770	-2.295	-2.747	3.926	-0.969	-2.505	-0.001
294	B	298	ASP	-1	-0.816	-0.872	5.756	-20.377	-20.377	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.041	-0.016	4.773	-0.320	-0.102	-0.001	-0.006	-0.212	0.000
296	B	300	PRO	0	0.041	0.020	6.571	1.716	1.716	0.000	0.000	0.000	0.000
297	B	301	PRO	0	0.002	0.013	8.452	-2.449	-2.449	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.009	-0.002	8.729	0.193	0.193	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.023	-0.006	4.668	2.572	2.687	-0.001	-0.005	-0.109	0.000
300	B	304	GLY	0	0.020	0.021	7.928	-1.472	-1.472	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.001	-0.008	9.929	1.236	1.236	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.039	-0.038	8.385	1.090	1.090	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.069	0.033	10.134	-0.202	-0.202	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.040	-0.006	6.091	-1.904	-1.904	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.015	-0.016	8.138	2.473	2.473	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.074	0.045	6.664	-1.038	-1.038	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.009	-0.010	7.242	4.310	4.310	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.055	-0.045	9.165	2.073	2.073	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.008	-0.005	11.060	1.966	1.966	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.017	-0.008	8.237	1.296	1.296	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.874	0.947	9.798	24.004	24.004	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.794	0.905	14.799	16.205	16.205	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.028	-0.013	15.508	1.485	1.485	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.089	0.060	14.889	-1.634	-1.634	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.016	-0.019	11.867	0.058	0.058	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.807	-0.853	14.705	-16.017	-16.017	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.007	-0.007	9.956	-0.724	-0.724	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.756	-0.864	15.145	-14.664	-14.664	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.770	0.857	13.262	20.877	20.877	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.939	0.976	17.279	13.219	13.219	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.106	-0.068	20.447	1.360	1.360	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.004	0.010	16.243	-0.725	-0.725	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.852	0.918	16.777	14.540	14.540	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.024	0.019	11.587	-0.626	-0.626	0.000	0.000	0.000	0.000
325	B	329	GLY	0	0.016	0.002	15.804	1.285	1.285	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.019	-0.016	13.035	-1.142	-1.142	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.030	0.028	18.154	1.005	1.005	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.041	-0.018	19.290	-0.820	-0.820	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.011	-0.016	17.517	0.230	0.230	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.000	0.019	19.682	-2.229	-2.229	0.000	0.000	0.000	0.000

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