FMO DATABASE

FMODB ID: P4L1N

Calculation Name: 3OQK-A-Xray37

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: 2019-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName	S52
LigandFragmentNumber	331
LigandCharge	S52=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5233179.534744
FMO2-HF: Nuclear repulsion	5102614.086603
FMO2-HF: Total energy	-130565.448142
FMO2-MP2: Total energy	-130943.734949

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.
-335.820	-300.915	87.234	-40.858	-81.281	0.204

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.
-335.82	-300.915	87.234	-40.858	-81.281	-0.204

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 : 1 / q_Mulliken : 0.794 / q_NPA : 0.922

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	0.772	0.879	19.844	14.758	14.758	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.065	0.033	18.088	-0.418	-0.418	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.004	0.014	13.203	0.563	0.563	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.009	0.000	15.452	-0.592	-0.592	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.047	-0.021	10.780	-0.755	-0.755	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.002	0.003	11.029	1.683	1.683	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.048	-0.031	9.846	-3.142	-3.142	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.063	0.029	5.195	2.117	2.117	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.002	-0.016	6.781	-1.740	-1.740	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.787	-0.880	8.496	-19.984	-19.984	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.126	-0.063	3.955	-2.534	-2.261	0.000	-0.031	-0.242	0.000
12	A	13	GLN	0	-0.013	0.004	2.314	-6.988	-5.527	3.505	-1.234	-3.732	-0.008
13	A	14	TYR	0	0.034	0.032	4.949	2.793	2.928	-0.001	-0.011	-0.124	0.000
14	A	15	TYR	0	-0.049	-0.050	7.202	-3.287	-3.287	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.052	0.024	9.647	2.007	2.007	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.980	-0.979	11.803	-16.922	-16.922	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.050	-0.019	11.383	0.074	0.074	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.002	0.003	14.876	0.405	0.405	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.016	-0.017	12.930	-0.370	-0.370	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.034	0.019	17.540	0.367	0.367	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.068	-0.017	20.942	0.021	0.021	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.039	-0.003	24.598	0.352	0.352	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.002	-0.002	20.703	-0.245	-0.245	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.020	0.012	18.645	-0.235	-0.235	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.001	-0.016	17.199	-0.534	-0.534	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.006	0.021	12.213	0.458	0.458	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.913	0.955	10.701	17.519	17.519	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.038	-0.029	7.946	-0.664	-0.664	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.074	0.047	2.976	-0.571	0.400	0.113	-0.187	-0.896	0.000
30	A	31	PHE	0	-0.002	-0.002	5.434	-0.413	-0.413	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.714	-0.817	1.855	-139.199	-135.024	12.299	-8.128	-8.346	-0.105
32	A	33	THR	0	-0.006	-0.003	4.642	-0.348	-0.181	-0.001	-0.020	-0.146	0.000
33	A	34	GLY	0	0.001	0.000	2.654	7.959	8.531	0.169	-0.237	-0.504	-0.001
34	A	35	SER	0	-0.112	-0.080	2.999	8.027	9.652	0.069	-0.523	-1.171	-0.002
35	A	36	SER	0	0.040	0.000	4.742	2.022	2.099	-0.001	-0.007	-0.070	0.000
36	A	37	ASN	0	-0.030	-0.013	6.593	2.770	2.770	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.040	0.032	6.222	-2.958	-2.958	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.036	-0.020	3.228	2.790	3.703	0.022	-0.242	-0.693	0.002
39	A	40	VAL	0	0.047	0.030	8.041	-1.478	-1.478	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.033	0.022	10.056	0.646	0.646	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.006	-0.025	11.732	0.782	0.782	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.028	0.010	15.041	0.277	0.277	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.861	0.917	17.943	13.088	13.088	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.108	-0.031	10.162	-0.154	-0.154	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.022	0.019	16.590	0.519	0.519	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.882	0.919	16.710	12.267	12.267	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.009	0.006	17.700	0.167	0.167	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.066	-0.051	12.271	-0.332	-0.332	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.013	-0.010	11.255	-0.244	-0.244	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.090	0.039	8.268	0.245	0.245	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.057	-0.022	13.383	0.785	0.785	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.062	-0.037	11.667	0.660	0.660	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.005	0.000	6.699	0.863	0.863	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.809	0.907	11.560	16.455	16.455	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.042	-0.021	13.881	-0.768	-0.768	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.031	-0.023	15.407	0.346	0.346	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.789	-0.876	17.078	-12.190	-12.190	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.021	0.005	20.074	0.120	0.120	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.088	-0.060	21.896	0.410	0.410	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.930	-0.949	23.303	-10.746	-10.746	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.082	-0.074	22.076	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.036	-0.021	24.380	0.156	0.156	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.058	-0.044	22.689	0.333	0.333	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.037	-0.015	18.956	-0.096	-0.096	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.825	0.909	21.742	12.802	12.802	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.064	0.045	18.871	-0.259	-0.259	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.814	0.874	19.370	14.012	14.012	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.041	0.043	21.171	0.276	0.276	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.064	-0.044	17.479	0.103	0.103	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.875	-0.920	16.016	-13.924	-13.924	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.055	-0.032	10.685	-0.170	-0.170	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.005	-0.008	10.555	0.253	0.253	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.039	-0.008	5.680	-0.375	-0.375	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.955	0.975	6.345	21.334	21.334	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.041	0.006	2.227	-13.597	-8.569	6.214	-2.495	-8.746	-0.002
76	A	78	SER	0	0.022	-0.006	1.935	-1.670	-0.246	4.760	-1.664	-4.520	-0.008
77	A	79	THR	0	-0.007	-0.027	1.633	-14.503	-20.459	25.898	-8.839	-11.102	0.040
78	A	80	GLY	0	0.036	0.023	4.070	-1.217	-0.823	0.005	-0.058	-0.340	0.001
79	A	81	THR	0	-0.081	-0.050	5.842	-1.475	-1.475	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.024	0.029	5.520	0.897	0.897	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.019	-0.029	8.006	-1.027	-1.027	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.054	0.029	11.272	-0.096	-0.096	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.007	0.004	12.850	0.357	0.357	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.050	-0.007	13.275	-0.506	-0.506	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.023	-0.033	15.576	1.220	1.220	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.028	0.001	16.629	-0.378	-0.378	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.689	-0.798	18.135	-12.422	-12.422	0.000	0.000	0.000	0.000
88	A	90	ILE	0	0.004	-0.002	18.663	-0.556	-0.556	0.000	0.000	0.000	0.000
89	A	91	ILE	0	-0.006	-0.004	13.443	-0.395	-0.395	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.047	-0.015	17.284	0.575	0.575	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.050	0.006	13.926	-0.725	-0.725	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.073	0.042	16.545	0.359	0.359	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.028	-0.009	18.621	0.646	0.646	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.000	0.003	19.221	0.629	0.629	0.000	0.000	0.000	0.000
95	A	97	THR	0	0.002	0.011	19.434	-0.589	-0.589	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.014	0.016	16.687	0.345	0.345	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.028	-0.013	19.697	0.322	0.322	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.003	-0.003	13.263	0.209	0.209	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.033	-0.010	15.839	0.589	0.589	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.014	-0.007	11.586	-1.349	-1.349	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.003	-0.005	10.495	1.200	1.200	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.703	-0.807	11.016	-15.121	-15.121	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.043	-0.016	7.831	0.469	0.469	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.041	-0.001	11.260	0.425	0.425	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.860	-0.891	12.074	-14.635	-14.635	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.012	0.008	7.419	-0.825	-0.825	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.000	-0.006	8.110	0.720	0.720	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.029	0.014	7.632	-0.996	-0.996	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.012	0.016	6.218	-0.633	-0.633	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.026	-0.004	2.584	-0.367	0.965	0.444	-0.419	-1.356	0.003
111	A	113	PHE	0	0.031	-0.007	3.026	-4.791	-2.498	0.168	-0.847	-1.614	-0.007
112	A	114	MET	0	-0.020	0.006	4.426	-0.278	-0.152	-0.001	-0.004	-0.121	0.000
113	A	115	LEU	0	-0.048	-0.013	2.564	0.039	1.275	0.621	-0.427	-1.430	0.001
114	A	116	ALA	0	-0.021	0.013	2.882	-4.751	-2.807	0.419	-0.820	-1.544	-0.006
115	A	117	GLU	-1	-0.753	-0.835	3.493	-16.218	-16.094	0.028	0.046	-0.198	0.000
116	A	118	PHE	0	-0.061	-0.022	3.071	-4.131	-0.350	1.251	-1.173	-3.859	0.012
117	A	119	ASP	-1	-0.792	-0.900	7.059	-19.460	-19.460	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.002	-0.014	6.818	0.400	0.400	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.057	-0.012	2.060	-2.176	-3.637	6.858	-1.217	-4.181	0.003
120	A	122	VAL	0	0.011	-0.005	4.967	3.649	3.750	-0.001	-0.009	-0.091	0.000
121	A	123	GLY	0	-0.009	0.005	5.876	-3.543	-3.543	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.042	-0.025	6.650	5.899	5.899	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.015	0.018	7.501	1.958	1.958	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.009	0.004	8.801	2.666	2.666	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.030	0.014	11.366	-1.812	-1.812	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.840	-0.945	13.352	-21.082	-21.082	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.012	0.007	6.504	2.852	2.852	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.003	0.022	8.398	-2.813	-2.813	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.009	0.005	7.765	2.848	2.848	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.019	0.004	11.114	0.403	0.403	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.830	0.906	13.674	18.151	18.151	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.008	0.010	12.307	1.149	1.149	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.033	0.006	13.608	-1.308	-1.308	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.051	0.042	11.343	0.110	0.110	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.039	0.016	11.283	1.437	1.437	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.040	0.008	13.049	1.224	1.224	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.802	-0.882	14.933	-19.003	-19.003	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.021	-0.016	16.025	1.847	1.847	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.001	0.004	15.754	0.888	0.888	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.031	-0.009	18.701	0.982	0.982	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.076	-0.048	20.722	0.918	0.918	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.071	-0.045	21.908	0.275	0.275	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.004	0.004	23.989	0.508	0.508	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.064	-0.025	22.320	0.272	0.272	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.050	-0.028	18.885	-0.270	-0.270	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.826	0.908	23.520	12.388	12.388	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.791	-0.884	23.335	-12.051	-12.051	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.786	-0.874	18.505	-17.914	-17.914	0.000	0.000	0.000	0.000
149	A	151	VAL	0	-0.013	-0.012	17.886	-0.457	-0.457	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.012	-0.007	10.801	0.412	0.412	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.021	-0.002	14.875	-1.078	-1.078	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.017	-0.015	8.718	-0.350	-0.350	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.038	-0.036	13.557	0.264	0.264	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.039	-0.053	7.377	0.091	0.091	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.025	0.028	13.804	0.742	0.742	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.827	0.868	13.691	15.362	15.362	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.829	-0.907	15.786	-13.959	-13.959	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.069	-0.039	11.367	-0.905	-0.905	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.958	-0.958	13.414	-12.669	-12.669	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.029	-0.014	15.684	0.715	0.715	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.000	-0.002	18.050	-0.706	-0.706	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.072	-0.050	20.236	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.017	0.018	17.761	0.052	0.052	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.049	-0.012	18.012	-0.221	-0.221	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.072	0.035	14.128	-0.241	-0.241	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.061	0.005	14.000	-1.199	-1.199	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.053	-0.031	15.012	0.565	0.565	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.006	0.027	10.283	-0.974	-0.974	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.034	-0.022	14.635	1.440	1.440	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.021	0.007	14.131	-0.600	-0.600	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.034	0.006	17.793	1.017	1.017	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.048	-0.030	20.067	0.985	0.985	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.012	-0.012	19.566	-1.335	-1.335	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.793	-0.892	20.722	-13.299	-13.299	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.014	-0.005	22.596	-0.203	-0.203	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.035	0.001	24.754	0.588	0.588	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.004	-0.008	20.119	0.310	0.310	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.031	-0.004	20.581	-0.674	-0.674	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.898	-0.930	22.169	-11.275	-11.275	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.015	0.004	23.780	-0.414	-0.414	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.039	-0.029	25.545	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.009	-0.002	18.468	-0.151	-0.151	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.022	-0.003	20.970	0.616	0.616	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.034	-0.048	19.592	-0.423	-0.423	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.040	-0.012	16.630	0.655	0.655	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.006	-0.004	17.746	-0.938	-0.938	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.042	-0.007	13.064	-0.451	-0.451	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.061	-0.024	15.391	1.145	1.145	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.785	0.880	11.263	25.846	25.846	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.059	0.041	14.138	-0.789	-0.789	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.013	-0.013	12.413	-0.707	-0.707	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.075	-0.045	6.366	-2.735	-2.735	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.047	0.021	8.515	3.909	3.909	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.021	-0.017	9.934	-0.323	-0.323	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.063	0.028	11.335	1.968	1.968	0.000	0.000	0.000	0.000
196	A	198	GLN	0	-0.032	-0.021	14.688	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.057	-0.002	13.760	-0.248	-0.248	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.907	0.953	17.878	13.506	13.506	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.097	0.045	19.357	0.842	0.842	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.037	-0.016	14.776	-0.809	-0.809	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.009	-0.025	18.010	0.736	0.736	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.011	0.009	18.191	-0.637	-0.637	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.009	0.002	20.631	0.584	0.584	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.067	-0.037	23.545	0.141	0.141	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.028	-0.004	23.923	0.421	0.421	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.027	-0.013	21.391	-0.249	-0.249	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.032	-0.016	20.226	0.492	0.492	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.015	0.021	15.922	-0.228	-0.228	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.137	-0.043	16.470	-0.743	-0.743	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.789	-0.920	19.077	-13.285	-13.285	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.910	-0.947	22.691	-11.409	-11.409	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.102	-0.067	21.133	-0.089	-0.089	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.024	0.013	13.166	-0.224	-0.224	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.050	0.016	11.838	-0.467	-0.467	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.042	-0.017	4.413	0.814	0.928	-0.001	-0.003	-0.110	0.000
216	A	219	VAL	0	0.013	0.011	8.357	0.585	0.585	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.822	-0.910	2.013	-121.884	-120.899	11.305	-5.938	-6.352	-0.082
218	A	221	THR	0	0.035	-0.011	4.740	-0.203	0.010	-0.001	-0.018	-0.194	0.000
219	A	222	GLY	0	0.040	0.033	2.526	6.445	7.261	0.942	-0.589	-1.170	-0.002
220	A	223	ALA	0	-0.061	-0.025	2.261	-13.101	-6.548	5.551	-4.149	-7.955	-0.029
221	A	224	SER	0	-0.022	-0.033	2.459	-0.093	1.698	4.305	-0.273	-5.823	-0.005
222	A	225	TYR	0	-0.016	-0.009	2.513	-0.247	1.964	1.103	-0.756	-2.557	-0.006
223	A	226	ILE	0	-0.035	0.014	4.760	-3.285	-3.105	-0.001	-0.009	-0.171	0.000
224	A	227	SER	0	-0.007	-0.004	4.443	0.577	0.685	-0.001	-0.011	-0.097	0.000
225	A	228	GLY	0	0.077	0.026	6.516	-0.247	-0.247	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.016	0.024	9.267	0.095	0.095	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.016	-0.033	11.714	0.556	0.556	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.033	-0.010	12.942	0.207	0.207	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.001	0.013	12.989	0.816	0.816	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.029	-0.026	9.397	0.733	0.733	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.886	-0.933	12.780	-12.611	-12.611	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.820	0.878	15.490	12.563	12.563	0.000	0.000	0.000	0.000
233	A	236	LEU	0	0.014	0.018	12.767	0.351	0.351	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.033	-0.013	11.362	0.642	0.642	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.883	-0.929	16.312	-11.029	-11.029	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.018	-0.004	19.571	0.488	0.488	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.007	0.004	15.631	0.107	0.107	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.012	0.004	19.378	0.134	0.134	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.003	0.014	15.363	0.266	0.266	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.810	0.894	16.315	12.175	12.175	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.956	0.992	11.213	16.541	16.541	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.821	0.880	10.595	16.830	16.830	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.020	-0.007	10.763	-0.124	-0.124	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.013	0.005	5.984	-0.452	-0.452	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.717	-0.825	7.047	-18.609	-18.609	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.044	0.014	8.346	1.495	1.495	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.038	-0.012	11.699	-0.285	-0.285	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.081	0.039	14.388	0.418	0.418	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.822	0.904	17.565	9.947	9.947	0.000	0.000	0.000	0.000
250	A	290	CYS	0	0.009	0.013	15.411	-0.256	-0.256	0.000	0.000	0.000	0.000
251	A	254	ASN	0	0.028	0.020	20.343	0.076	0.076	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.823	-0.896	21.121	-10.521	-10.521	0.000	0.000	0.000	0.000
253	A	256	GLY	0	0.049	0.040	18.825	-0.062	-0.062	0.000	0.000	0.000	0.000
254	A	257	PRO	0	-0.003	-0.014	19.448	-0.172	-0.172	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.080	-0.040	22.413	0.394	0.394	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.035	0.001	16.494	0.191	0.191	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.010	0.007	20.326	-0.161	-0.161	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.777	-0.876	19.049	-13.755	-13.755	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.032	-0.003	14.329	0.260	0.260	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.032	-0.007	17.212	-0.399	-0.399	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.030	0.007	12.739	-0.328	-0.328	0.000	0.000	0.000	0.000
262	A	265	HIS	0	0.028	0.009	17.448	0.352	0.352	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.001	-0.001	15.139	-0.061	-0.061	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.002	-0.016	18.569	0.705	0.705	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.053	-0.019	20.909	0.679	0.679	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.823	0.926	21.622	14.888	14.888	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.765	-0.870	21.372	-14.572	-14.572	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.022	-0.007	17.991	0.253	0.253	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.030	0.008	18.306	-0.396	-0.396	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.051	-0.008	12.710	-0.287	-0.287	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.016	-0.011	17.071	0.552	0.552	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.001	-0.004	16.303	-0.839	-0.839	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.001	-0.017	15.729	-0.528	-0.528	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.734	-0.851	14.122	-16.640	-16.640	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.041	-0.054	11.259	-1.683	-1.683	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.015	0.004	11.516	-0.326	-0.326	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.012	0.013	8.153	0.190	0.190	0.000	0.000	0.000	0.000
278	A	281	GLN	0	-0.049	-0.032	13.585	0.482	0.482	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.720	-0.840	15.062	-12.716	-12.716	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.086	-0.059	17.823	0.724	0.724	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.081	0.028	20.892	-0.178	-0.178	0.000	0.000	0.000	0.000
282	A	285	SER	0	-0.011	0.003	23.068	0.386	0.386	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.009	-0.024	22.992	-0.212	-0.212	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.890	0.931	24.703	8.844	8.844	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.812	0.909	17.094	12.844	12.844	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.002	0.000	16.716	0.052	0.052	0.000	0.000	0.000	0.000
287	A	291	THR	0	-0.008	-0.017	8.687	0.448	0.448	0.000	0.000	0.000	0.000
288	A	292	LEU	0	0.010	0.009	10.983	0.113	0.113	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.005	0.008	7.281	-0.942	-0.942	0.000	0.000	0.000	0.000
290	A	294	ILE	0	-0.019	-0.019	7.339	-1.731	-1.731	0.000	0.000	0.000	0.000
291	A	295	HIS	0	0.003	-0.008	2.395	-0.501	0.376	1.194	-0.552	-1.519	-0.003
292	A	296	ALA	0	-0.041	-0.020	6.646	-0.234	-0.234	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.035	-0.022	4.473	-0.933	-0.611	0.000	-0.014	-0.307	0.000
294	A	298	ASP	-1	-0.803	-0.873	7.271	-19.458	-19.458	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.018	0.003	6.208	0.098	0.098	0.000	0.000	0.000	0.000
296	A	300	PRO	0	0.018	0.010	8.613	1.687	1.687	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.001	0.009	10.949	-1.549	-1.549	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.016	-0.006	11.889	-0.071	-0.071	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.028	-0.011	7.725	1.458	1.458	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.044	0.061	10.330	-2.080	-2.080	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.020	-0.025	11.921	1.135	1.135	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.026	-0.032	9.721	0.569	0.569	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.053	0.023	10.065	0.297	0.297	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.038	-0.024	5.720	-1.321	-1.321	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.005	-0.007	7.279	0.919	0.919	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.073	0.035	5.867	-2.403	-2.403	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.014	-0.012	6.833	4.348	4.348	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.058	-0.049	7.662	2.190	2.190	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.000	-0.004	9.542	2.045	2.045	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.011	-0.004	7.993	1.501	1.501	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.852	0.944	8.715	24.416	24.416	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.787	0.898	14.097	16.785	16.785	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.039	-0.017	14.939	1.550	1.550	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.057	0.033	14.562	-1.574	-1.574	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.025	-0.024	11.638	0.112	0.112	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.798	-0.849	14.469	-16.007	-16.007	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.002	-0.006	9.351	-0.212	-0.212	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.727	-0.838	14.591	-14.859	-14.859	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.783	0.834	14.241	19.607	19.607	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.895	0.951	17.547	13.566	13.566	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.097	-0.072	20.950	1.191	1.191	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.024	-0.003	17.212	-0.338	-0.338	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.802	0.908	17.472	14.910	14.910	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.034	0.015	11.648	-0.730	-0.730	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.009	-0.009	15.830	1.130	1.130	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.001	-0.012	12.628	-1.126	-1.126	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.016	0.024	17.790	1.074	1.074	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.004	-0.010	18.936	-0.862	-0.862	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.006	-0.009	17.253	0.279	0.279	0.000	0.000	0.000	0.000
330	A	334	ARG	0	0.025	0.037	19.348	-2.613	-2.613	0.000	0.000	0.000	0.000

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