FMO DATABASE

FMODB ID: PGY31

Calculation Name: 3OQK-B-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: B

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
LigandCharge	S52=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5239249.27226
FMO2-HF: Nuclear repulsion	5108684.007142
FMO2-HF: Total energy	-130565.265117
FMO2-MP2: Total energy	-130943.599191

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.
-347.332	-318.102	91.338	-40.208	-80.364	0.233

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

Summations of interaction energy for fragment #331(B: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.
-347.332	-318.102	91.338	-40.208	-80.364	-0.233

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.764 / q_NPA : 0.902

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

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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	0.724	0.847	19.373	14.997	14.997	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.086	0.035	17.798	-0.498	-0.498	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.018	0.021	13.047	0.587	0.587	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.014	0.009	15.118	-0.670	-0.670	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.049	-0.022	10.357	-0.659	-0.659	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.004	0.005	10.946	1.644	1.644	0.000	0.000	0.000	0.000
7	B	8	ASN	0	0.011	0.007	9.566	-2.957	-2.957	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.054	0.044	5.270	2.168	2.168	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.007	-0.025	6.483	-1.547	-1.547	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.802	-0.897	8.283	-19.733	-19.733	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.107	-0.051	3.602	-2.455	-2.132	0.003	-0.049	-0.277	0.000
12	B	13	GLN	0	-0.014	0.003	2.106	-7.442	-6.931	5.119	-1.458	-4.172	-0.005
13	B	14	TYR	0	0.019	0.011	4.598	2.889	3.054	0.000	-0.021	-0.143	0.000
14	B	15	TYR	0	-0.053	-0.053	7.065	-3.303	-3.303	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.057	0.025	9.167	2.062	2.062	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.967	-0.975	11.463	-16.497	-16.497	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.048	-0.020	11.341	0.044	0.044	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.005	0.008	14.702	0.404	0.404	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.020	-0.022	12.946	-0.364	-0.364	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.050	0.028	17.533	0.359	0.359	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.069	-0.025	20.986	0.030	0.030	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.040	-0.001	24.615	0.359	0.359	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.006	-0.006	20.571	-0.256	-0.256	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.001	0.005	18.668	-0.167	-0.167	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.004	-0.018	16.708	-0.464	-0.464	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.007	0.020	12.182	0.487	0.487	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.910	0.960	10.651	17.439	17.439	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.027	-0.022	7.791	-0.632	-0.632	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.060	0.036	2.515	-0.904	0.077	0.440	-0.238	-1.184	-0.001
30	B	31	PHE	0	0.016	0.007	5.229	-0.498	-0.373	-0.001	-0.005	-0.119	0.000
31	B	32	ASP	-1	-0.719	-0.841	1.957	-138.921	-135.609	12.782	-7.382	-8.712	-0.103
32	B	33	THR	0	-0.019	-0.024	4.718	-0.454	-0.257	-0.001	-0.023	-0.174	0.000
33	B	34	GLY	0	0.005	0.005	2.337	8.582	9.265	0.794	-0.664	-0.813	-0.001
34	B	35	SER	0	-0.128	-0.087	2.999	7.715	9.529	0.145	-0.437	-1.522	-0.004
35	B	36	SER	0	0.037	0.001	4.560	2.048	2.116	-0.001	-0.010	-0.057	0.000
36	B	37	ASN	0	-0.019	-0.014	6.803	2.480	2.480	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.038	0.033	6.405	-2.942	-2.942	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.046	-0.023	3.491	2.941	3.549	0.004	-0.119	-0.494	0.001
39	B	40	VAL	0	0.055	0.032	8.138	-1.495	-1.495	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.039	0.023	10.435	0.628	0.628	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.019	-0.033	12.159	0.786	0.786	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.029	0.002	15.481	0.275	0.275	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.841	0.907	18.413	13.006	13.006	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.103	-0.027	10.415	-0.110	-0.110	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.030	0.024	17.080	0.511	0.511	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.879	0.919	17.035	12.196	12.196	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.011	0.007	18.013	0.182	0.182	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.064	-0.051	12.730	-0.316	-0.316	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.010	-0.011	11.583	-0.289	-0.289	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.085	0.037	8.578	0.223	0.223	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.062	-0.022	13.596	0.769	0.769	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.059	-0.036	11.784	0.669	0.669	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.001	-0.004	6.908	0.827	0.827	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.812	0.905	11.452	16.345	16.345	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.032	-0.024	14.180	-0.690	-0.690	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.014	-0.002	15.760	0.236	0.236	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.787	-0.862	17.481	-11.909	-11.909	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.034	0.023	20.546	0.070	0.070	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.124	-0.083	22.111	0.381	0.381	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.882	-0.935	23.552	-10.820	-10.820	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.114	-0.071	22.139	0.193	0.193	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.026	-0.027	24.514	0.144	0.144	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.061	-0.037	22.645	0.313	0.313	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.007	0.009	21.328	-0.352	-0.352	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.840	0.909	22.125	12.653	12.653	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.058	0.042	20.752	-0.850	-0.850	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.813	0.864	19.757	12.863	12.863	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.021	0.035	19.958	0.311	0.311	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.023	0.012	17.969	0.381	0.381	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.900	-0.944	15.846	-14.763	-14.763	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.003	-0.012	10.466	-0.526	-0.526	0.000	0.000	0.000	0.000
72	B	74	THR	0	0.000	-0.005	10.805	0.388	0.388	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.038	-0.002	5.833	-0.370	-0.370	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.935	0.967	6.366	22.853	22.853	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.027	-0.004	2.161	-12.839	-8.381	6.200	-2.335	-8.323	-0.003
76	B	78	SER	0	0.020	-0.011	1.925	0.881	2.521	4.764	-1.902	-4.502	-0.009
77	B	79	THR	0	0.004	-0.013	1.725	-14.808	-16.757	20.971	-7.572	-11.450	0.036
78	B	80	GLY	0	0.043	0.025	3.988	-1.409	-1.018	0.010	-0.048	-0.353	0.001
79	B	81	THR	0	-0.093	-0.054	5.876	-1.543	-1.543	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.022	0.029	5.834	1.002	1.002	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.011	-0.025	8.304	-1.010	-1.010	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.032	0.013	11.541	-0.035	-0.035	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.045	-0.002	13.177	0.404	0.404	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.018	-0.005	13.833	-0.539	-0.539	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.017	-0.027	16.131	1.272	1.272	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.032	0.001	16.977	-0.442	-0.442	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.699	-0.811	18.281	-12.502	-12.502	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.015	0.000	18.788	-0.466	-0.466	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.022	0.006	13.430	-0.183	-0.183	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.032	-0.013	17.275	0.604	0.604	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.044	0.010	14.124	-0.612	-0.612	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.086	0.049	16.727	0.372	0.372	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.029	-0.001	18.665	0.543	0.543	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.012	-0.002	18.968	0.672	0.672	0.000	0.000	0.000	0.000
95	B	97	THR	0	-0.017	-0.011	19.706	-0.404	-0.404	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.004	-0.002	16.683	0.374	0.374	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.012	0.008	18.756	-0.027	-0.027	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.014	-0.018	13.286	-0.304	-0.304	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.034	-0.009	16.119	0.773	0.773	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.013	-0.004	11.847	-1.400	-1.400	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.019	-0.002	10.794	1.141	1.141	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.749	-0.843	11.412	-14.959	-14.959	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.054	-0.024	8.267	0.545	0.545	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.023	-0.011	11.698	0.470	0.470	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.846	-0.885	12.538	-14.431	-14.431	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.012	0.009	7.644	-0.809	-0.809	0.000	0.000	0.000	0.000
107	B	109	PRO	0	0.007	-0.005	8.492	0.771	0.771	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.026	0.013	8.094	-0.965	-0.965	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.012	0.013	6.532	-0.531	-0.531	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.029	0.000	2.825	-0.256	0.894	0.198	-0.273	-1.075	0.001
111	B	113	PHE	0	0.031	-0.004	3.340	-3.467	-1.918	0.039	-0.529	-1.060	-0.004
112	B	114	MET	0	-0.027	0.002	4.791	-0.374	-0.259	-0.001	-0.004	-0.110	0.000
113	B	115	LEU	0	-0.045	-0.013	2.964	0.255	1.294	0.169	-0.242	-0.966	0.001
114	B	116	ALA	0	-0.021	0.011	2.965	-4.223	-2.600	0.149	-0.694	-1.079	-0.005
115	B	117	GLU	-1	-0.770	-0.851	3.747	-16.061	-15.901	0.007	-0.011	-0.156	0.000
116	B	118	PHE	0	-0.049	-0.016	3.118	-3.445	-0.253	0.789	-0.927	-3.054	0.010
117	B	119	ASP	-1	-0.812	-0.904	7.337	-19.169	-19.169	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.011	-0.014	7.147	0.422	0.422	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.055	-0.011	2.097	-2.916	-3.467	5.081	-1.032	-3.498	0.003
120	B	122	VAL	0	0.019	-0.001	4.885	3.563	3.656	-0.001	-0.007	-0.085	0.000
121	B	123	GLY	0	-0.014	0.002	5.750	-3.421	-3.421	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.039	-0.025	6.547	6.084	6.084	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.016	0.028	7.166	2.029	2.029	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.016	-0.006	8.418	2.605	2.605	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.044	0.015	11.140	-1.703	-1.703	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.831	-0.914	13.251	-20.911	-20.911	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.023	-0.010	6.602	3.371	3.371	0.000	0.000	0.000	0.000
128	B	130	ALA	0	-0.005	0.018	8.598	-2.425	-2.425	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.009	0.008	8.034	2.936	2.936	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.012	0.003	11.319	0.314	0.314	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.835	0.911	13.762	18.406	18.406	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.015	0.015	12.465	1.189	1.189	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.025	-0.010	13.937	-1.285	-1.285	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.024	0.029	11.052	0.006	0.006	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.042	0.016	11.321	1.577	1.577	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.015	0.006	12.952	1.120	1.120	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.743	-0.842	14.562	-19.718	-19.718	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.002	0.015	15.610	1.967	1.967	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.012	-0.006	15.657	0.988	0.988	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.016	-0.004	17.663	0.875	0.875	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.088	-0.052	20.655	1.000	1.000	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.041	-0.027	21.844	0.375	0.375	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.011	0.010	23.748	0.355	0.355	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.058	-0.015	21.720	0.262	0.262	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.035	-0.009	19.343	-0.465	-0.465	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.869	0.920	23.263	13.050	13.050	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.788	-0.839	22.533	-13.602	-13.602	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.842	-0.945	19.359	-16.746	-16.746	0.000	0.000	0.000	0.000
149	B	151	VAL	0	0.013	0.000	17.804	-0.940	-0.940	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.037	-0.027	10.719	0.423	0.423	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.009	-0.011	14.701	-0.685	-0.685	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.025	-0.017	8.194	-0.409	-0.409	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.035	-0.044	13.315	0.307	0.307	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.043	-0.042	7.000	-0.079	-0.079	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.063	0.057	13.692	0.757	0.757	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.824	0.879	13.077	15.214	15.214	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.845	-0.923	14.095	-13.945	-13.945	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.031	-0.033	10.968	0.582	0.582	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.960	-0.973	13.042	-12.497	-12.497	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.039	-0.010	15.905	0.911	0.911	0.000	0.000	0.000	0.000
161	B	163	SER	0	-0.003	-0.009	16.486	-0.418	-0.418	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.089	-0.037	18.108	0.259	0.259	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.029	-0.016	18.024	0.153	0.153	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.010	0.001	17.593	-0.305	-0.305	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.049	0.022	13.846	-0.259	-0.259	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.059	0.002	13.496	-1.165	-1.165	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.048	-0.033	14.608	0.619	0.619	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.014	0.033	10.033	-1.058	-1.058	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.048	-0.032	14.108	1.699	1.699	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.015	0.013	13.924	-0.922	-0.922	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.045	0.006	17.805	0.997	0.997	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.073	-0.048	20.234	1.028	1.028	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.015	-0.004	19.598	-1.327	-1.327	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.775	-0.885	20.555	-13.385	-13.385	0.000	0.000	0.000	0.000
175	B	177	PRO	0	-0.008	-0.002	22.439	-0.206	-0.206	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.049	-0.003	24.323	0.622	0.622	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.023	-0.020	19.903	0.368	0.368	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.027	-0.002	20.468	-0.665	-0.665	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.907	-0.937	21.934	-11.362	-11.362	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.009	0.002	23.754	-0.404	-0.404	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.047	-0.034	25.548	0.016	0.016	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.005	0.003	18.385	-0.189	-0.189	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.046	-0.009	21.733	0.852	0.852	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.059	-0.047	19.854	-0.650	-0.650	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.046	-0.017	16.815	0.664	0.664	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.035	-0.013	17.664	-0.277	-0.277	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.048	-0.016	13.176	-0.246	-0.246	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.038	-0.016	14.667	1.164	1.164	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.799	0.907	10.382	27.470	27.470	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.027	-0.006	15.054	-0.483	-0.483	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.020	-0.011	12.371	-0.570	-0.570	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.022	-0.022	6.746	-2.559	-2.559	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.015	0.008	8.170	3.995	3.995	0.000	0.000	0.000	0.000
194	B	196	GLN	0	0.004	0.004	9.882	-1.894	-1.894	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.016	0.005	11.232	2.005	2.005	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.037	0.015	14.456	-0.916	-0.916	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.055	-0.023	13.988	-0.251	-0.251	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.755	0.920	18.195	13.674	13.674	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.061	0.028	17.769	0.653	0.653	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.039	-0.039	14.215	-0.493	-0.493	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.003	-0.012	17.564	0.739	0.739	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.024	0.025	19.141	-0.571	-0.571	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.012	0.001	21.102	0.569	0.569	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.037	-0.016	22.253	-0.476	-0.476	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.017	-0.004	24.268	0.290	0.290	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.025	-0.018	20.882	-0.157	-0.157	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.041	-0.018	20.870	0.565	0.565	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.029	0.024	15.818	-0.146	-0.146	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.105	-0.017	16.207	-1.328	-1.328	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.788	-0.923	18.386	-13.676	-13.676	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.909	-0.968	21.682	-12.108	-12.108	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.077	-0.036	21.022	0.093	0.093	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.020	0.010	14.024	-0.476	-0.476	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.030	0.012	12.078	-0.618	-0.618	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.023	-0.017	4.886	0.379	0.379	0.000	0.000	0.000	0.000
216	B	219	VAL	0	0.037	0.028	8.429	-1.264	-1.264	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.792	-0.874	1.804	-137.322	-142.209	22.452	-8.998	-8.567	-0.126
218	B	221	THR	0	0.047	-0.002	4.559	-0.803	-0.499	-0.001	-0.038	-0.266	0.000
219	B	222	GLY	0	0.017	0.024	2.369	6.750	7.353	2.016	-1.075	-1.543	0.000
220	B	223	ALA	0	-0.045	-0.016	2.525	-6.983	-1.748	4.826	-2.610	-7.451	-0.019
221	B	224	SER	0	-0.030	-0.041	2.585	-1.534	0.966	3.351	-0.310	-5.540	-0.005
222	B	225	TYR	0	-0.011	-0.003	2.671	0.133	2.293	0.496	-0.766	-1.890	-0.006
223	B	226	ILE	0	0.006	0.024	4.880	-2.829	-2.694	-0.001	-0.006	-0.128	0.000
224	B	227	SER	0	-0.027	-0.022	4.433	0.420	0.538	-0.001	-0.009	-0.109	0.000
225	B	228	GLY	0	0.078	0.029	6.504	-0.320	-0.320	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.050	0.035	9.354	0.176	0.176	0.000	0.000	0.000	0.000
227	B	230	THR	0	-0.005	-0.033	11.613	0.507	0.507	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.070	-0.063	12.474	0.372	0.372	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.004	-0.003	13.437	0.937	0.937	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.028	-0.012	9.406	0.414	0.414	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.888	-0.920	12.766	-13.138	-13.138	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.843	0.909	15.428	12.827	12.827	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.024	0.019	12.972	0.408	0.408	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.037	-0.020	11.574	0.624	0.624	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.828	-0.920	16.625	-11.623	-11.623	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.021	-0.004	19.925	0.497	0.497	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.005	0.005	16.337	0.234	0.234	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.019	0.004	20.283	0.301	0.301	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.053	-0.014	16.083	0.178	0.178	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.809	0.893	16.819	11.632	11.632	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.819	0.911	11.267	15.437	15.437	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.771	0.871	11.495	16.308	16.308	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.009	0.010	12.218	0.417	0.417	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.078	0.024	8.170	0.263	0.263	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.773	-0.859	8.759	-18.948	-18.948	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.038	0.012	9.803	1.438	1.438	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.019	-0.014	11.930	-0.354	-0.354	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.068	0.044	14.738	0.415	0.415	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.819	0.901	17.872	10.130	10.130	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.059	0.023	16.704	-0.042	-0.042	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.014	-0.023	21.379	-0.129	-0.129	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.768	-0.885	22.135	-10.270	-10.270	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.005	0.017	19.215	-0.161	-0.161	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.048	0.008	19.719	-0.314	-0.314	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.051	-0.026	21.996	0.072	0.072	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.040	0.001	16.574	0.233	0.233	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.021	0.012	20.018	-0.282	-0.282	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.817	-0.928	19.189	-13.649	-13.649	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.030	0.003	14.328	0.239	0.239	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.065	-0.026	17.394	-0.518	-0.518	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.036	0.020	12.572	-0.372	-0.372	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.058	0.036	16.974	0.309	0.309	0.000	0.000	0.000	0.000
263	B	266	LEU	0	-0.012	-0.026	15.233	0.329	0.329	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.051	0.023	19.234	0.538	0.538	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.017	-0.011	21.002	0.541	0.541	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.824	0.920	21.773	14.881	14.881	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.728	-0.868	20.400	-14.543	-14.543	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.020	-0.015	17.962	0.378	0.378	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.027	0.012	17.872	-0.618	-0.618	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.056	-0.008	12.955	-0.198	-0.198	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.031	-0.003	17.207	0.581	0.581	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.011	-0.011	16.783	-0.862	-0.862	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.009	-0.004	16.316	-0.637	-0.637	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.722	-0.819	14.572	-16.413	-16.413	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.009	-0.035	11.593	-1.633	-1.633	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.052	-0.009	11.878	-0.418	-0.418	0.000	0.000	0.000	0.000
277	B	280	PHE	0	-0.001	0.016	8.916	0.172	0.172	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.017	-0.041	14.699	0.469	0.469	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.735	-0.850	15.002	-14.299	-14.299	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.052	-0.051	17.770	0.719	0.719	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.115	0.056	21.546	-0.229	-0.229	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.018	-0.001	24.171	0.360	0.360	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.035	0.010	24.531	-0.245	-0.245	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.927	0.961	25.749	8.566	8.566	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.927	0.958	21.394	10.175	10.175	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.025	0.008	17.735	0.170	0.170	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.031	-0.010	10.150	0.030	0.030	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.021	0.009	11.350	0.251	0.251	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.009	0.013	7.645	-0.808	-0.808	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.007	0.005	7.464	-1.695	-1.695	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.017	-0.019	4.880	0.828	0.828	0.000	0.000	0.000	0.000
292	B	296	ALA	0	-0.008	-0.005	7.035	-0.578	-0.578	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.025	-0.021	2.714	-4.760	-3.395	0.541	-0.414	-1.492	0.005
294	B	298	ASP	-1	-0.827	-0.885	6.999	-19.348	-19.348	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.026	-0.002	6.068	-0.351	-0.351	0.000	0.000	0.000	0.000
296	B	300	PRO	0	0.028	0.014	6.837	1.821	1.821	0.000	0.000	0.000	0.000
297	B	301	PRO	0	-0.002	0.012	8.921	-2.266	-2.266	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.031	-0.021	8.707	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.036	0.002	5.190	2.951	2.951	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.051	0.049	8.436	-1.535	-1.535	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.039	-0.032	10.489	1.233	1.233	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.050	-0.031	9.120	0.406	0.406	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.064	0.025	9.535	-0.491	-0.491	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.041	-0.010	5.402	-1.026	-1.026	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.002	-0.021	7.412	2.576	2.576	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.052	0.031	6.157	-1.159	-1.159	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.008	-0.013	6.872	4.191	4.191	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.044	-0.048	7.772	2.257	2.257	0.000	0.000	0.000	0.000
309	B	313	PHE	0	0.000	-0.002	9.695	2.093	2.093	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.037	-0.016	8.031	1.226	1.226	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.841	0.935	9.013	24.432	24.432	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.794	0.902	14.177	16.660	16.660	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.043	-0.020	15.270	1.574	1.574	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.061	0.036	14.642	-1.709	-1.709	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.024	-0.023	11.862	0.061	0.061	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.739	-0.816	14.535	-16.192	-16.192	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.010	-0.005	9.728	-0.851	-0.851	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.751	-0.869	15.045	-15.030	-15.030	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.799	0.871	13.772	20.457	20.457	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.884	0.953	17.619	13.384	13.384	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.068	-0.051	20.773	1.347	1.347	0.000	0.000	0.000	0.000
322	B	326	ASN	0	0.013	0.014	17.296	-0.373	-0.373	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.702	0.803	18.101	15.699	15.699	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.038	0.012	11.899	-1.070	-1.070	0.000	0.000	0.000	0.000
325	B	329	GLY	0	0.008	-0.008	16.069	1.245	1.245	0.000	0.000	0.000	0.000
326	B	330	PHE	0	-0.022	-0.019	12.903	-1.174	-1.174	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.024	0.023	17.992	1.049	1.049	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.015	-0.014	18.977	-0.840	-0.840	0.000	0.000	0.000	0.000
329	B	333	ALA	0	-0.026	-0.018	17.117	0.163	0.163	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.012	0.017	19.230	-2.312	-2.312	0.000	0.000	0.000	0.000

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