FMO DATABASE

FMODB ID: LLY29

Calculation Name: 3OOT-A-Xray74

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1h-indol-5-ol

ligand 3-letter code: SSR

PDB ID: 3OOT

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

Apendix: None

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
LigandResidueName	SSR
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5234527.726124
FMO2-HF: Nuclear repulsion	5103747.198592
FMO2-HF: Total energy	-130780.527532
FMO2-MP2: Total energy	-131159.228081

3D Structure

Snapshot

Ligand structure

SSR

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.
-141.618	-118.011	104.099	-41.302	-86.407	0.117

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

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

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.
-141.618	-118.011	104.099	-41.302	-86.407	-0.117

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.115 / q_NPA : -0.073

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	0.765	0.872	19.539	0.440	0.440	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.051	0.024	17.936	-0.014	-0.014	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.021	0.022	12.896	0.053	0.053	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.006	0.000	15.073	-0.071	-0.071	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.052	-0.021	9.909	0.007	0.007	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.019	-0.008	11.318	0.118	0.118	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.019	-0.010	9.812	-0.517	-0.517	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.033	0.012	5.377	0.328	0.328	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.001	-0.020	6.725	-0.455	-0.455	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.800	-0.888	8.460	-1.768	-1.768	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.109	-0.045	3.863	-0.787	-0.485	0.001	-0.037	-0.266	0.000
12	A	13	GLN	0	0.004	0.015	2.416	-3.297	-1.557	2.580	-1.103	-3.217	-0.006
13	A	14	TYR	0	0.032	0.034	4.802	0.627	0.779	-0.001	-0.017	-0.135	0.000
14	A	15	TYR	0	0.014	0.007	6.781	0.155	0.155	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.046	0.017	8.696	0.042	0.042	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.991	-0.983	11.279	-0.479	-0.479	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.038	-0.017	11.619	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.005	0.007	14.330	0.013	0.013	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.028	-0.018	13.209	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.044	0.020	17.805	0.010	0.010	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.093	-0.031	21.244	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.033	-0.006	24.925	0.017	0.017	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.000	-0.006	20.624	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.021	0.022	18.921	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.001	-0.017	16.812	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.020	0.008	12.051	0.033	0.033	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.864	0.932	10.082	0.805	0.805	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.017	-0.020	7.460	0.134	0.134	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.060	0.041	2.396	-2.072	-0.354	0.934	-0.702	-1.949	0.005
30	A	31	PHE	0	-0.019	-0.010	4.979	0.327	0.455	-0.001	-0.011	-0.116	0.000
31	A	32	ASP	-1	-0.710	-0.824	2.639	-7.970	-3.915	6.038	-3.521	-6.572	-0.027
32	A	33	THR	0	-0.022	-0.023	4.767	0.012	0.179	-0.001	-0.013	-0.153	0.000
33	A	34	GLY	0	-0.014	-0.002	2.636	-0.592	0.380	0.259	-0.472	-0.759	0.002
34	A	35	SER	0	-0.102	-0.071	3.107	-1.767	0.198	0.185	-0.666	-1.484	-0.005
35	A	36	SER	0	0.032	0.003	4.842	-0.104	-0.075	-0.001	-0.006	-0.022	0.000
36	A	37	ASN	0	-0.054	-0.032	6.739	0.161	0.161	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.035	0.029	6.355	-0.184	-0.184	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.036	-0.021	3.767	-0.579	0.146	0.006	-0.195	-0.536	0.001
39	A	40	VAL	0	0.047	0.026	8.362	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.033	0.025	10.812	0.094	0.094	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.008	0.012	12.582	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.007	-0.034	15.830	0.029	0.029	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.884	0.938	18.883	-0.226	-0.226	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.060	-0.003	10.793	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.009	0.015	17.416	-0.084	-0.084	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.881	0.915	17.615	-0.159	-0.159	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.007	0.006	18.154	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.070	-0.056	13.033	0.071	0.071	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.005	-0.014	11.461	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.093	0.042	8.893	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.063	-0.026	13.992	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.070	-0.039	12.127	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.001	-0.001	7.314	0.233	0.233	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.848	0.926	12.285	0.347	0.347	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.049	-0.027	14.322	0.070	0.070	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.030	-0.006	15.948	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.804	-0.870	17.683	0.183	0.183	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.022	-0.019	21.085	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.077	-0.053	22.401	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.917	-0.944	24.152	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.083	-0.061	22.170	-0.027	-0.027	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.007	-0.005	24.659	0.012	0.012	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.081	-0.059	22.825	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.045	-0.026	19.543	0.008	0.008	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.800	0.885	22.384	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.040	0.046	20.547	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.830	0.884	19.796	-0.231	-0.231	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.051	0.043	20.260	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.008	0.001	17.233	0.016	0.016	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.915	-0.952	16.166	0.571	0.571	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.051	-0.021	10.482	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.021	-0.020	10.649	0.009	0.009	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.048	-0.011	5.699	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.950	0.971	6.528	-1.855	-1.855	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.062	0.019	2.186	-10.174	-5.614	6.486	-2.369	-8.676	0.004
76	A	78	SER	0	0.014	0.000	2.197	-2.395	0.029	1.810	-1.183	-3.051	0.005
77	A	79	THR	0	0.002	-0.008	1.803	-28.634	-25.980	16.621	-7.172	-12.102	0.048
78	A	80	GLY	0	0.021	0.012	4.041	-5.963	-5.535	0.006	-0.066	-0.369	0.001
79	A	81	THR	0	-0.087	-0.052	5.712	0.399	0.399	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.023	0.026	5.938	-0.369	-0.369	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.015	-0.027	8.372	0.049	0.049	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.043	0.026	11.584	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.005	0.006	13.475	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.043	-0.010	12.850	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.056	-0.056	15.797	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.012	0.004	17.075	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.667	-0.796	18.532	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.004	-0.006	18.849	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.003	0.002	13.547	0.005	0.005	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.042	-0.018	17.415	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.049	0.007	13.718	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.071	0.039	16.316	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.023	-0.004	18.371	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.001	0.006	18.915	0.030	0.030	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.004	0.006	19.487	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.019	0.020	16.761	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.025	-0.016	19.766	0.018	0.018	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.002	-0.006	13.484	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.032	-0.006	16.093	0.038	0.038	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.005	0.001	12.016	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.011	-0.001	11.180	0.029	0.029	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.702	-0.822	12.068	0.229	0.229	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.036	-0.014	8.719	0.044	0.044	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.036	-0.005	12.130	-0.084	-0.084	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.871	-0.897	12.648	1.033	1.033	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.026	0.011	8.266	0.203	0.203	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.004	0.006	8.208	-0.307	-0.307	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.023	0.003	8.150	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.019	0.010	5.957	-0.389	-0.389	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.036	0.000	2.453	-1.086	0.163	0.796	-0.470	-1.574	0.000
111	A	113	PHE	0	0.045	-0.002	2.874	-4.969	-2.432	0.243	-0.948	-1.832	-0.010
112	A	114	MET	0	-0.032	-0.001	4.926	-0.485	-0.367	-0.001	-0.005	-0.113	0.000
113	A	115	LEU	0	-0.052	-0.015	2.385	-1.030	0.195	1.072	-0.541	-1.757	0.000
114	A	116	ALA	0	0.008	0.023	3.032	-3.839	-2.070	0.187	-0.891	-1.065	-0.009
115	A	117	GLU	-1	-0.834	-0.893	4.101	-0.400	-0.297	0.002	-0.021	-0.083	0.000
116	A	118	PHE	0	-0.023	-0.018	2.421	-2.959	-0.188	1.080	-0.838	-3.013	-0.001
117	A	119	ASP	-1	-0.798	-0.897	7.752	-0.228	-0.228	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.004	-0.012	7.440	0.260	0.260	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.044	-0.006	2.234	-1.850	-0.806	3.816	-1.228	-3.631	0.010
120	A	122	VAL	0	-0.003	-0.012	5.112	-0.289	-0.195	-0.001	-0.010	-0.084	0.000
121	A	123	GLY	0	0.014	0.018	5.826	-0.185	-0.185	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.048	-0.031	6.615	0.242	0.242	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.021	0.026	8.440	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.013	0.003	9.524	0.136	0.136	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.030	0.006	11.497	0.023	0.023	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.874	-0.960	13.404	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.015	-0.008	7.472	0.086	0.086	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.010	0.021	9.036	0.114	0.114	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.016	0.009	8.711	0.078	0.078	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.032	0.013	11.505	-0.081	-0.081	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.845	0.912	14.308	-0.322	-0.322	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.003	0.009	12.618	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.021	0.003	14.034	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.047	0.043	11.360	0.028	0.028	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.038	0.016	11.231	0.008	0.008	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.050	0.011	13.010	0.005	0.005	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.806	-0.888	14.864	-0.289	-0.289	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.033	-0.018	16.149	0.043	0.043	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.010	0.003	15.821	0.013	0.013	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.022	-0.004	18.956	0.017	0.017	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.075	-0.049	20.732	0.029	0.029	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.074	-0.048	22.052	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.006	0.002	23.985	0.006	0.006	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.062	-0.025	22.139	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.050	-0.024	18.734	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.846	0.906	23.341	0.350	0.350	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.824	-0.893	23.330	-0.321	-0.321	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.791	-0.874	19.328	-0.399	-0.399	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.000	-0.008	18.225	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.009	-0.005	10.847	0.049	0.049	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.020	-0.003	14.826	-0.063	-0.063	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.013	-0.012	8.448	0.018	0.018	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.043	-0.046	13.357	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.035	-0.046	6.709	0.150	0.150	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.049	0.035	13.398	0.072	0.072	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.881	0.891	13.577	0.782	0.782	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.859	-0.919	15.457	-0.810	-0.810	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.023	-0.016	11.704	-0.128	-0.128	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.977	-0.984	13.834	-0.770	-0.770	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.027	0.000	16.377	0.123	0.123	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.007	0.003	17.998	-0.048	-0.048	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.090	-0.065	20.338	0.029	0.029	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.004	-0.001	17.923	0.021	0.021	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.012	0.010	17.704	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.057	0.029	14.025	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.068	0.008	13.190	-0.167	-0.167	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.054	-0.034	14.256	0.101	0.101	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.014	0.032	9.986	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.043	-0.025	14.438	0.105	0.105	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.025	0.010	13.868	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.022	-0.002	17.661	0.047	0.047	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.044	-0.026	20.005	0.046	0.046	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.008	-0.018	19.508	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.796	-0.896	20.598	-0.539	-0.539	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.017	-0.007	22.437	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.043	-0.003	24.213	0.034	0.034	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.025	-0.018	19.870	0.026	0.026	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.034	-0.003	20.526	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.899	-0.928	22.149	-0.432	-0.432	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.009	-0.002	24.028	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.051	-0.038	25.826	0.003	0.003	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.011	0.006	18.656	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.032	-0.002	21.813	0.065	0.065	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.042	-0.053	19.704	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.036	-0.005	16.818	0.053	0.053	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.003	-0.006	17.490	-0.077	-0.077	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.036	-0.004	12.857	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.066	-0.027	14.497	0.072	0.072	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.815	0.895	12.275	0.112	0.112	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.046	0.034	14.201	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.016	-0.004	12.415	0.071	0.071	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.011	-0.021	7.622	-0.109	-0.109	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.027	0.012	8.223	0.170	0.170	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.016	-0.022	9.371	-0.361	-0.361	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.040	0.018	11.046	0.148	0.148	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.019	0.002	14.337	0.046	0.046	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.030	-0.001	13.279	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.762	0.851	17.852	0.123	0.123	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.058	0.038	19.173	0.031	0.031	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.033	0.011	14.429	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.034	-0.037	17.682	0.071	0.071	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.023	0.014	16.819	-0.053	-0.053	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.029	0.022	19.438	0.039	0.039	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.069	-0.037	22.462	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.026	-0.015	22.891	0.030	0.030	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.004	-0.012	21.500	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.043	-0.018	18.637	0.026	0.026	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.003	0.008	14.517	0.048	0.048	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.121	-0.022	15.373	0.005	0.005	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.762	-0.886	17.760	0.048	0.048	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.848	-0.908	21.498	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.004	0.000	20.548	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.024	0.021	13.038	-0.088	-0.088	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.048	0.016	11.444	0.078	0.078	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.022	-0.006	4.275	-0.116	0.051	-0.001	-0.009	-0.157	0.000
216	A	219	VAL	0	0.004	0.004	8.217	0.079	0.079	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.788	-0.878	1.743	-26.040	-36.034	24.539	-7.382	-7.162	-0.081
218	A	221	THR	0	0.009	-0.034	4.728	-0.526	-0.305	-0.001	-0.030	-0.190	0.000
219	A	222	GLY	0	0.036	0.034	2.093	1.826	1.458	3.785	-1.242	-2.175	0.006
220	A	223	ALA	0	-0.033	-0.005	2.553	-6.690	-4.422	7.001	-0.819	-8.451	-0.027
221	A	224	SER	0	-0.025	-0.045	2.482	-5.307	-1.962	2.241	-0.875	-4.712	0.002
222	A	225	TYR	0	-0.048	-0.021	3.134	-2.108	-0.592	0.056	-0.378	-1.194	0.001
223	A	226	ILE	0	-0.023	0.010	4.723	0.954	1.085	-0.001	-0.011	-0.120	0.000
224	A	227	SER	0	0.006	-0.010	3.439	-0.675	-0.259	0.007	-0.101	-0.323	0.000
225	A	228	GLY	0	0.057	0.024	5.524	-0.101	-0.101	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.043	0.040	8.275	0.105	0.105	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.015	-0.035	10.432	-0.259	-0.259	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.008	-0.006	11.506	-0.145	-0.145	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.027	-0.016	11.722	-0.139	-0.139	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.023	-0.016	7.923	-0.139	-0.139	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.993	-0.992	11.299	0.296	0.296	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.850	0.904	14.229	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.005	0.003	11.083	-0.048	-0.048	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.049	-0.022	9.924	-0.058	-0.058	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.925	-0.959	14.802	0.023	0.023	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.031	-0.013	17.930	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.021	-0.014	13.993	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.028	-0.003	17.996	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.038	-0.008	14.702	0.005	0.005	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.922	0.951	16.348	0.090	0.090	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.917	0.964	9.657	-0.681	-0.681	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.783	0.859	10.585	0.464	0.464	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.003	0.002	11.154	0.008	0.008	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.064	0.015	6.810	0.116	0.116	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.773	-0.843	6.567	-0.954	-0.954	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.068	0.027	8.425	0.356	0.356	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.024	-0.012	11.350	-0.150	-0.150	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.058	0.041	14.372	0.087	0.087	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.802	0.882	17.786	0.194	0.194	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.028	0.009	15.978	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.004	-0.015	20.872	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.756	-0.850	21.936	-0.223	-0.223	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.008	0.013	18.614	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.048	0.014	18.981	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.095	-0.055	21.108	0.008	0.008	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.012	0.012	15.974	0.029	0.029	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.021	0.011	19.277	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.785	-0.880	18.153	-0.538	-0.538	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.025	0.006	13.284	0.055	0.055	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.028	-0.003	16.463	-0.076	-0.076	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.048	0.014	12.081	0.034	0.034	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.035	-0.013	17.150	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.006	0.003	14.795	0.043	0.043	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.034	-0.001	18.481	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.061	-0.028	20.794	0.028	0.028	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.822	0.913	22.073	0.459	0.459	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.775	-0.864	20.622	-0.322	-0.322	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.014	-0.001	17.892	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.038	0.006	18.061	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.041	-0.009	12.467	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.007	-0.037	16.617	0.057	0.057	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.012	0.002	16.509	-0.091	-0.091	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.019	-0.024	16.054	-0.076	-0.076	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.735	-0.849	14.311	-0.889	-0.889	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.031	-0.042	11.223	-0.192	-0.192	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.040	-0.006	11.527	-0.067	-0.067	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.024	0.026	8.108	0.008	0.008	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.035	-0.004	13.674	0.110	0.110	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.844	-0.943	15.062	-0.871	-0.871	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.093	-0.068	18.210	0.095	0.095	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.095	0.053	21.601	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.002	0.003	23.846	0.045	0.045	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.030	0.000	23.808	-0.018	-0.018	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.908	0.942	25.427	0.182	0.182	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.862	0.953	18.355	0.535	0.535	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.028	-0.008	17.004	0.014	0.014	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.050	0.018	10.360	0.144	0.144	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.007	0.008	10.749	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.021	0.024	7.185	-0.183	-0.183	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.004	-0.013	6.386	-0.094	-0.094	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.050	-0.005	1.727	-18.237	-28.157	22.376	-7.023	-5.433	-0.045
292	A	296	ALA	0	0.029	0.019	5.454	0.087	0.087	0.000	0.000	0.000	0.000
293	A	297	MET	0	0.002	-0.003	2.506	-1.670	1.031	1.982	-0.942	-3.742	0.009
294	A	298	ASP	-1	-0.854	-0.893	5.723	1.052	1.052	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.018	0.000	4.680	0.248	0.443	-0.001	-0.005	-0.189	0.000
296	A	300	PRO	0	0.023	0.010	7.293	-0.560	-0.560	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.002	0.020	10.011	-0.208	-0.208	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.047	-0.036	11.058	0.164	0.164	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.033	0.007	6.298	-0.203	-0.203	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.038	0.052	9.721	-0.232	-0.232	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.030	-0.024	10.902	0.021	0.021	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.024	-0.036	8.690	-0.033	-0.033	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.035	0.008	9.138	0.187	0.187	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.032	-0.020	5.155	-0.138	-0.138	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.019	-0.013	6.957	0.272	0.272	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.099	0.047	5.990	-0.434	-0.434	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.006	-0.019	6.976	0.345	0.345	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.054	-0.040	7.811	0.205	0.205	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.004	-0.005	9.807	0.229	0.229	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.011	-0.003	8.142	0.124	0.124	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.869	0.948	9.190	2.127	2.127	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.737	0.893	14.406	0.830	0.830	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.027	-0.007	15.282	0.150	0.150	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.065	0.039	14.714	-0.116	-0.116	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.023	-0.025	11.895	0.041	0.041	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.800	-0.847	14.588	-0.570	-0.570	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.011	-0.002	9.569	0.017	0.017	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.727	-0.842	14.794	-0.347	-0.347	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.786	0.843	15.243	0.420	0.420	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.898	0.951	18.006	0.300	0.300	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.107	-0.075	20.928	0.077	0.077	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.028	0.002	17.095	0.008	0.008	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.818	0.915	17.182	0.435	0.435	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.038	0.019	11.573	-0.044	-0.044	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.012	-0.010	15.790	0.080	0.080	0.000	0.000	0.000	0.000
326	A	330	PHE	0	0.002	-0.012	13.209	-0.083	-0.083	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.009	0.015	18.238	0.086	0.086	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.023	-0.010	19.213	-0.067	-0.067	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.010	-0.011	17.248	0.030	0.030	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.015	0.013	19.343	-0.271	-0.271	0.000	0.000	0.000	0.000

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