FMO DATABASE

FMODB ID: 8JRZY

Calculation Name: 3OQK-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indole

ligand 3-letter code: S52

PDB ID: 3OQK

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	-5232548.270442
FMO2-HF: Nuclear repulsion	5101983.503912
FMO2-HF: Total energy	-130564.76653
FMO2-MP2: Total energy	-130943.0559

3D Structure

Snapshot

Ligand structure

S52

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.
-121.777	-91.728	80.688	-32.925	-77.816	0.043

Interactive mode: IFIE and PIEDA for fragment #331(A:327:S52 )

Summations of interaction energy for fragment #331(A:327:S52 )

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.
-121.777	-91.728	80.688	-32.925	-77.816	-0.043

Interaction energy analysis for fragmet #331(A:327:S52 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : 0.014

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	0.770	0.878	19.856	0.773	0.773	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.065	0.033	18.101	-0.043	-0.043	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.006	0.014	13.224	0.093	0.093	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.006	-0.002	15.470	-0.109	-0.109	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.044	-0.019	10.800	-0.029	-0.029	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.005	0.001	11.029	0.162	0.162	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.046	-0.030	9.846	-0.488	-0.488	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.062	0.028	5.195	0.418	0.418	0.000	0.000	0.000	0.000
9	A	10	MET	0	-0.002	-0.018	6.781	-0.426	-0.426	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.791	-0.882	8.496	-1.503	-1.503	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.124	-0.062	3.955	-0.717	-0.442	0.000	-0.030	-0.246	0.000
12	A	13	GLN	0	-0.008	0.007	2.314	-2.900	-1.518	3.534	-1.219	-3.698	-0.007
13	A	14	TYR	0	0.033	0.030	4.949	0.536	0.676	-0.001	-0.010	-0.129	0.000
14	A	15	TYR	0	-0.044	-0.047	7.202	-0.387	-0.387	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.050	0.022	9.673	0.124	0.124	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.982	-0.979	11.831	-0.502	-0.502	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.048	-0.018	11.402	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.004	0.002	14.901	0.083	0.083	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.014	-0.016	12.950	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.033	0.019	17.560	0.045	0.045	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.069	-0.017	20.961	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.036	-0.005	24.618	0.026	0.026	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.001	-0.002	20.724	0.015	0.015	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.019	0.011	18.668	0.038	0.038	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.002	-0.016	17.221	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.007	0.021	12.235	0.087	0.087	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.910	0.953	10.701	0.420	0.420	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.039	-0.030	7.972	0.310	0.310	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.077	0.049	2.992	-1.314	-0.363	0.107	-0.191	-0.867	0.000
30	A	31	PHE	0	-0.015	-0.010	5.457	0.262	0.262	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.714	-0.834	2.575	-9.547	-7.011	5.529	-2.619	-5.447	-0.028
32	A	33	THR	0	-0.027	-0.016	4.637	0.733	0.852	-0.001	-0.018	-0.100	0.000
33	A	34	GLY	0	0.011	0.007	2.604	0.581	1.263	0.210	-0.313	-0.581	0.001
34	A	35	SER	0	-0.109	-0.078	2.990	-0.285	1.061	0.068	-0.352	-1.063	0.000
35	A	36	SER	0	0.030	-0.008	4.937	-0.414	-0.360	-0.001	-0.005	-0.048	0.000
36	A	37	ASN	0	-0.037	-0.018	6.587	0.262	0.262	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.040	0.032	6.229	-0.352	-0.352	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.035	-0.019	3.237	-0.630	0.311	0.021	-0.280	-0.682	0.002
39	A	40	VAL	0	0.046	0.030	8.063	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.034	0.022	10.070	0.093	0.093	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.006	-0.025	11.746	-0.177	-0.177	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.026	0.009	15.054	0.062	0.062	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.858	0.915	17.955	-0.290	-0.290	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.104	-0.028	10.162	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.020	0.018	16.601	-0.098	-0.098	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.881	0.919	16.710	-0.366	-0.366	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.005	0.004	17.700	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.065	-0.050	12.271	0.124	0.124	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.011	-0.011	11.255	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.092	0.041	8.268	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.060	-0.024	13.383	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.065	-0.039	11.667	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.007	0.002	6.699	0.193	0.193	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.806	0.906	11.560	0.100	0.100	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.042	-0.021	13.881	0.077	0.077	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.030	-0.022	15.420	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.790	-0.877	17.091	0.296	0.296	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.021	0.006	20.086	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.090	-0.061	21.908	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.931	-0.949	23.315	0.065	0.065	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.081	-0.073	22.095	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.038	-0.023	24.400	0.011	0.011	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.059	-0.044	22.708	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.036	-0.015	18.966	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.823	0.907	21.759	0.065	0.065	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.063	0.046	18.879	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.814	0.874	19.374	-0.220	-0.220	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.038	0.042	21.176	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.065	-0.044	17.480	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.877	-0.921	16.021	0.639	0.639	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.055	-0.032	10.687	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.008	-0.010	10.554	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.040	-0.009	5.679	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.949	0.971	6.344	-1.672	-1.672	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.054	0.015	2.228	-10.937	-5.869	6.308	-2.458	-8.918	0.006
76	A	78	SER	0	0.025	0.000	1.911	-3.549	-2.680	5.315	-1.577	-4.606	0.001
77	A	79	THR	0	-0.017	-0.033	1.630	-23.502	-28.575	25.895	-9.288	-11.534	0.053
78	A	80	GLY	0	0.026	0.017	4.070	-5.445	-5.027	0.005	-0.074	-0.348	0.001
79	A	81	THR	0	-0.080	-0.049	5.840	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.023	0.028	5.526	-0.312	-0.312	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.022	-0.030	8.012	-0.100	-0.100	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.054	0.029	11.278	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.005	0.002	12.857	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.048	-0.006	13.279	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.025	-0.034	15.582	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.028	0.002	16.643	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.689	-0.798	18.150	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.002	-0.003	18.679	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.003	-0.002	13.460	0.014	0.014	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.050	-0.017	17.301	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.053	0.008	13.945	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.074	0.043	16.564	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.030	-0.011	18.640	0.031	0.031	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.001	0.003	19.235	0.055	0.055	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.001	0.011	19.447	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.015	0.016	16.698	0.010	0.010	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.031	-0.015	19.711	0.048	0.048	0.000	0.000	0.000	0.000
98	A	100	GLN	0	0.000	-0.002	13.272	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.036	-0.011	15.850	0.086	0.086	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.011	-0.005	11.601	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.001	-0.005	10.502	0.072	0.072	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.706	-0.808	11.026	0.326	0.326	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.039	-0.013	7.841	0.045	0.045	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.037	-0.003	11.271	-0.081	-0.081	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.862	-0.893	12.084	1.417	1.417	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.015	0.010	7.418	0.234	0.234	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.000	-0.006	8.114	-0.345	-0.345	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.026	0.013	7.633	0.117	0.117	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.015	0.014	6.218	-0.329	-0.329	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.034	0.001	2.585	-1.541	-0.201	0.440	-0.427	-1.352	0.003
111	A	113	PHE	0	0.036	-0.004	3.026	-4.364	-2.087	0.172	-0.837	-1.612	-0.007
112	A	114	MET	0	-0.027	0.001	4.426	-0.717	-0.579	-0.001	-0.004	-0.134	0.000
113	A	115	LEU	0	-0.049	-0.014	2.564	-1.161	0.090	0.623	-0.439	-1.435	0.002
114	A	116	ALA	0	-0.015	0.016	2.882	-4.015	-2.106	0.426	-0.812	-1.523	-0.006
115	A	117	GLU	-1	-0.759	-0.838	3.493	-0.152	-0.027	0.028	0.050	-0.203	0.000
116	A	118	PHE	0	-0.057	-0.020	3.073	-4.923	-1.099	1.235	-1.193	-3.865	0.012
117	A	119	ASP	-1	-0.796	-0.903	7.058	0.290	0.290	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.000	-0.016	6.832	0.470	0.470	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.049	-0.006	2.065	-0.263	-1.561	6.836	-1.312	-4.225	0.009
120	A	122	VAL	0	-0.001	-0.012	4.988	0.257	0.333	-0.001	-0.010	-0.066	0.000
121	A	123	GLY	0	0.003	0.012	5.873	-0.710	-0.710	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.051	-0.030	6.650	0.603	0.603	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.021	0.021	8.265	0.032	0.032	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.016	0.000	9.263	0.276	0.276	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.027	0.012	11.437	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.846	-0.948	13.347	-0.628	-0.628	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.008	0.009	6.470	0.395	0.395	0.000	0.000	0.000	0.000
128	A	130	ALA	0	0.001	0.025	8.396	0.058	0.058	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.011	0.006	7.778	0.153	0.153	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.016	0.002	11.121	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.827	0.904	13.678	-0.132	-0.132	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.007	0.009	12.309	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.031	0.005	13.607	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.056	0.045	11.341	0.063	0.063	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.039	0.015	11.289	0.061	0.061	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.041	0.009	13.051	0.054	0.054	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.801	-0.882	14.935	-0.817	-0.817	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.023	-0.016	16.033	0.114	0.114	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.001	0.004	15.760	0.051	0.051	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.031	-0.009	19.035	0.055	0.055	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.077	-0.048	20.723	0.065	0.065	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.073	-0.046	21.916	0.013	0.013	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.006	0.003	23.992	0.024	0.024	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.065	-0.026	22.329	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.048	-0.026	18.890	-0.038	-0.038	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.823	0.906	23.524	0.608	0.608	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.793	-0.885	23.513	-0.565	-0.565	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.788	-0.875	19.148	-0.925	-0.925	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.013	-0.012	18.111	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.010	-0.006	10.911	0.079	0.079	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.021	-0.003	14.892	-0.134	-0.134	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.012	-0.012	8.724	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.042	-0.039	13.567	0.029	0.029	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.037	-0.052	7.371	0.150	0.150	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.022	0.026	13.804	0.117	0.117	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.827	0.868	13.691	0.942	0.942	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.832	-0.909	15.787	-0.767	-0.767	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.066	-0.037	11.367	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.958	-0.958	13.414	-0.582	-0.582	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.031	-0.016	15.684	0.088	0.088	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.000	-0.002	18.050	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.074	-0.051	20.236	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.017	0.018	17.761	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.050	-0.012	18.012	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.072	0.035	14.128	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.064	0.006	14.000	-0.188	-0.188	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.055	-0.033	15.024	0.109	0.109	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.010	0.030	10.297	-0.137	-0.137	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.038	-0.024	14.646	0.196	0.196	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.024	0.009	14.141	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.033	0.005	17.800	0.105	0.105	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.050	-0.031	20.076	0.093	0.093	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.014	-0.011	19.578	-0.143	-0.143	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.794	-0.892	20.736	-0.758	-0.758	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.016	-0.006	22.610	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.038	-0.001	24.760	0.054	0.054	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.004	-0.008	20.129	0.037	0.037	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.030	-0.003	20.603	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.900	-0.931	22.190	-0.553	-0.553	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.015	0.004	23.810	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.041	-0.030	25.578	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.010	-0.001	18.497	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.024	-0.004	21.016	0.082	0.082	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.034	-0.048	19.632	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.040	-0.012	16.680	0.086	0.086	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.004	-0.005	17.792	-0.124	-0.124	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.040	-0.005	13.035	-0.043	-0.043	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.064	-0.026	15.377	0.126	0.126	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.783	0.879	11.247	1.059	1.059	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.057	0.040	14.107	-0.119	-0.119	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.015	-0.014	12.370	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.066	-0.040	6.333	-0.180	-0.180	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.044	0.020	8.477	0.412	0.412	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.019	-0.016	9.915	-0.115	-0.115	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.061	0.027	11.318	0.258	0.258	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.034	-0.022	14.677	0.049	0.049	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.054	-0.001	13.758	-0.106	-0.106	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.905	0.952	17.878	0.517	0.517	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.095	0.044	19.355	0.054	0.054	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.034	-0.014	14.774	-0.099	-0.099	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.011	-0.026	18.008	0.099	0.099	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.012	0.009	18.191	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.009	0.001	20.631	0.036	0.036	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.069	-0.038	23.545	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.029	-0.005	23.923	0.016	0.016	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.026	-0.012	21.389	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.034	-0.017	20.226	0.036	0.036	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.015	0.021	15.921	0.054	0.054	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.136	-0.042	16.472	-0.050	-0.050	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.791	-0.921	19.075	-0.235	-0.235	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.913	-0.949	22.689	-0.216	-0.216	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.103	-0.067	21.132	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.023	0.013	13.171	-0.099	-0.099	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.047	0.014	11.838	0.050	0.050	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.036	-0.014	4.407	0.112	0.241	-0.001	-0.003	-0.125	0.000
216	A	219	VAL	0	0.003	0.005	8.407	0.081	0.081	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.822	-0.910	2.053	-28.997	-30.336	10.591	-3.856	-5.396	-0.054
218	A	221	THR	0	0.018	-0.023	4.786	-0.030	0.142	-0.001	-0.019	-0.153	0.000
219	A	222	GLY	0	0.045	0.038	2.524	1.378	2.130	0.974	-0.529	-1.197	0.000
220	A	223	ALA	0	-0.042	-0.012	2.256	-9.048	-3.263	5.787	-3.742	-7.830	-0.021
221	A	224	SER	0	-0.030	-0.039	2.459	-5.062	-3.447	4.270	-0.065	-5.820	-0.003
222	A	225	TYR	0	-0.022	-0.013	2.514	-3.329	-1.177	1.122	-0.723	-2.552	-0.005
223	A	226	ILE	0	-0.037	0.013	4.758	-0.524	-0.331	-0.001	-0.008	-0.184	0.000
224	A	227	SER	0	-0.003	-0.002	4.443	0.501	0.590	-0.001	-0.011	-0.077	0.000
225	A	228	GLY	0	0.075	0.025	6.516	-0.466	-0.466	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.017	0.024	9.268	0.344	0.344	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.015	-0.034	11.715	-0.075	-0.075	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.036	-0.012	12.944	-0.103	-0.103	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.001	0.013	12.989	-0.125	-0.125	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.027	-0.024	9.398	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.886	-0.933	12.782	0.438	0.438	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.817	0.877	15.492	-0.316	-0.316	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.015	0.018	12.768	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.032	-0.013	11.362	-0.060	-0.060	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.885	-0.930	16.314	0.186	0.186	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.020	-0.005	19.573	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.008	0.004	15.631	-0.043	-0.043	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.014	0.003	19.379	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.004	0.015	15.364	0.036	0.036	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.808	0.893	16.317	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.958	0.993	11.217	-1.438	-1.438	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.817	0.878	10.596	-0.551	-0.551	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.022	-0.008	10.764	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.018	0.008	5.986	0.547	0.547	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.713	-0.823	7.048	0.552	0.552	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.039	0.011	8.347	0.085	0.085	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.035	-0.010	11.700	-0.132	-0.132	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.080	0.039	14.389	0.034	0.034	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.820	0.903	17.566	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	290	CYS	0	0.010	0.014	15.412	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.026	0.019	20.343	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.824	-0.896	21.121	-0.022	-0.022	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.051	0.041	18.826	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	257	PRO	0	-0.003	-0.014	19.448	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.083	-0.042	22.413	0.006	0.006	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.035	0.002	16.495	0.027	0.027	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.008	0.006	20.326	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.777	-0.876	19.050	-0.534	-0.534	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.031	-0.003	14.329	0.059	0.059	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.032	-0.007	17.211	-0.101	-0.101	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.032	0.008	12.737	0.019	0.019	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.025	0.008	17.446	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.003	0.000	15.195	0.020	0.020	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.002	-0.016	18.623	0.044	0.044	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.054	-0.020	20.963	0.071	0.071	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.821	0.925	21.669	0.776	0.776	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.765	-0.870	21.425	-0.577	-0.577	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.020	-0.006	17.988	-0.027	-0.027	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.028	0.008	18.304	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.048	-0.007	12.708	-0.065	-0.065	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.013	-0.012	17.072	0.093	0.093	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.000	-0.004	16.303	-0.089	-0.089	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.003	-0.018	15.729	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.732	-0.850	14.121	-0.993	-0.993	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.038	-0.052	11.260	-0.161	-0.161	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.017	0.003	11.517	0.100	0.100	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.015	0.015	8.153	0.002	0.002	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.051	-0.033	13.586	0.104	0.104	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.719	-0.839	15.064	-0.293	-0.293	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.088	-0.061	17.823	0.068	0.068	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.081	0.028	20.893	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.012	0.002	23.069	0.032	0.032	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.009	-0.024	22.993	0.002	0.002	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.889	0.930	24.703	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.812	0.909	17.095	0.224	0.224	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.003	0.000	16.717	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	291	THR	0	-0.006	-0.016	8.687	0.065	0.065	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.007	0.007	10.984	-0.145	-0.145	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.006	0.009	7.281	0.125	0.125	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.018	-0.019	7.339	-0.267	-0.267	0.000	0.000	0.000	0.000
291	A	295	HIS	0	0.004	-0.007	2.393	-2.013	-1.176	1.201	-0.537	-1.500	-0.002
292	A	296	ALA	0	-0.045	-0.023	6.648	-0.336	-0.336	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.027	-0.017	4.482	0.830	1.144	0.000	-0.014	-0.300	0.000
294	A	298	ASP	-1	-0.807	-0.876	7.272	0.599	0.599	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.010	0.007	6.207	0.317	0.317	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.015	0.008	8.623	-0.256	-0.256	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.002	0.008	10.955	-0.227	-0.227	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.018	-0.007	11.888	0.176	0.176	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.032	-0.009	7.713	-0.096	-0.096	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.046	0.062	10.329	-0.348	-0.348	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.026	-0.029	11.924	0.092	0.092	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.024	-0.031	9.720	0.007	0.007	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.047	0.020	10.064	0.269	0.269	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.030	-0.019	5.720	-0.281	-0.281	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.011	-0.011	7.276	0.397	0.397	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.084	0.041	5.863	-0.630	-0.630	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.013	-0.012	6.830	0.635	0.635	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.061	-0.052	7.662	0.246	0.246	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.003	-0.006	9.542	0.268	0.268	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.008	-0.002	8.026	0.177	0.177	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.851	0.944	8.715	2.042	2.042	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.783	0.896	14.097	1.010	1.010	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.041	-0.018	14.976	0.184	0.184	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.058	0.033	14.592	-0.214	-0.214	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.023	-0.022	11.674	0.023	0.023	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.800	-0.850	14.498	-1.005	-1.005	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.007	-0.003	9.381	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.729	-0.839	14.619	-0.744	-0.744	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.787	0.837	14.854	1.019	1.019	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.892	0.950	17.812	0.644	0.644	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.101	-0.075	21.081	0.129	0.129	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.023	-0.002	17.173	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.800	0.907	17.444	0.835	0.835	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.038	0.018	11.691	-0.086	-0.086	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.011	-0.010	15.871	0.142	0.142	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.004	-0.010	12.675	-0.133	-0.133	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.014	0.023	17.829	0.132	0.132	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.005	-0.010	18.969	-0.093	-0.093	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.008	-0.008	17.276	0.020	0.020	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.022	0.036	19.371	-0.264	-0.264	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:327:S52 )