FMO DATABASE

FMODB ID: XN2QQ

Calculation Name: 3OOT-B-Xray37

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: 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	SSR=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5231925.312145
FMO2-HF: Nuclear repulsion	5101143.767348
FMO2-HF: Total energy	-130781.544797
FMO2-MP2: Total energy	-131160.341479

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.
-357.459	-319.206	84.975	-42.738	-80.491	0.234

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

Summations of interaction energy for fragment #331(B: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.
-357.459	-319.206	84.975	-42.738	-80.491	-0.234

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.766 / q_NPA : 0.884

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	B	2	SER	1	0.750	0.859	19.529	14.639	14.639	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.075	0.032	17.997	-0.372	-0.372	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.001	0.011	12.977	0.650	0.650	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.017	0.008	15.151	-0.644	-0.644	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.052	-0.022	9.943	-0.584	-0.584	0.000	0.000	0.000	0.000
6	B	7	THR	0	-0.011	-0.003	11.192	1.611	1.611	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.007	-0.002	9.474	-3.159	-3.159	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.033	0.014	5.638	1.547	1.547	0.000	0.000	0.000	0.000
9	B	10	MET	0	0.009	-0.021	6.714	-1.823	-1.823	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.787	-0.881	8.532	-20.684	-20.684	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.096	-0.037	3.858	-2.663	-2.368	0.001	-0.042	-0.255	0.000
12	B	13	GLN	0	0.000	0.011	2.146	-8.845	-7.836	4.435	-1.598	-3.846	-0.009
13	B	14	TYR	0	0.039	0.039	4.363	3.135	3.324	0.000	-0.043	-0.146	0.000
14	B	15	TYR	0	0.004	0.002	6.750	-2.095	-2.095	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.048	0.020	8.618	1.995	1.995	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.971	-0.974	11.419	-16.576	-16.576	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.043	-0.023	11.679	0.074	0.074	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.011	0.014	14.389	0.316	0.316	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.034	-0.028	13.220	-0.212	-0.212	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.060	0.025	17.827	0.305	0.305	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.084	-0.019	21.268	0.050	0.050	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.044	0.001	24.946	0.343	0.343	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.010	-0.010	20.607	-0.247	-0.247	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.007	0.016	18.934	-0.082	-0.082	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.014	-0.013	16.685	-0.440	-0.440	0.000	0.000	0.000	0.000
26	B	27	PHE	0	-0.004	0.014	12.088	0.423	0.423	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.863	0.932	10.325	18.316	18.316	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.016	-0.018	7.542	-0.825	-0.825	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.054	0.036	2.406	-0.817	0.769	0.739	-0.579	-1.747	0.003
30	B	31	PHE	0	0.003	0.003	5.053	-0.214	-0.105	-0.001	-0.010	-0.099	0.000
31	B	32	ASP	-1	-0.724	-0.823	1.895	-136.117	-136.371	18.449	-9.088	-9.106	-0.098
32	B	33	THR	0	-0.007	-0.008	4.606	-0.384	-0.151	-0.001	-0.022	-0.210	0.000
33	B	34	GLY	0	0.008	0.005	2.484	9.364	10.216	0.364	-0.489	-0.727	-0.001
34	B	35	SER	0	-0.108	-0.074	2.896	4.223	6.815	0.359	-1.034	-1.916	-0.010
35	B	36	SER	0	0.019	0.006	4.565	2.383	2.435	0.000	-0.012	-0.039	0.000
36	B	37	ASN	0	-0.029	-0.016	6.742	2.492	2.492	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.031	0.027	6.402	-2.814	-2.814	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.028	-0.014	3.893	2.877	3.538	0.005	-0.142	-0.524	0.001
39	B	40	VAL	0	0.053	0.028	8.360	-1.430	-1.430	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.027	0.020	10.795	0.669	0.669	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.020	-0.029	12.644	0.846	0.846	0.000	0.000	0.000	0.000
42	B	43	SER	0	-0.014	-0.044	15.890	-0.081	-0.081	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.907	0.957	18.944	13.125	13.125	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.068	-0.008	10.971	-0.010	-0.010	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.009	0.016	17.400	0.511	0.511	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.879	0.917	17.905	12.551	12.551	0.000	0.000	0.000	0.000
47	B	48	LEU	0	0.011	0.008	18.440	0.197	0.197	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.076	-0.062	13.735	-0.403	-0.403	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.013	-0.010	11.678	-0.330	-0.330	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.086	0.040	9.240	0.227	0.227	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.060	-0.022	14.143	0.882	0.882	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.062	-0.037	12.125	0.732	0.732	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.001	-0.001	7.404	0.850	0.850	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.817	0.908	12.172	16.750	16.750	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.037	-0.025	14.386	-0.677	-0.677	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.039	-0.012	15.878	0.244	0.244	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.801	-0.864	17.668	-12.060	-12.060	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.027	-0.019	20.979	-0.067	-0.067	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.109	-0.062	22.381	0.405	0.405	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.869	-0.931	23.984	-10.954	-10.954	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.086	-0.062	22.215	0.150	0.150	0.000	0.000	0.000	0.000
62	B	64	SER	0	-0.020	-0.017	24.667	0.184	0.184	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.065	-0.052	22.843	0.335	0.335	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.032	-0.026	19.366	-0.018	-0.018	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.836	0.912	21.708	12.449	12.449	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.047	0.043	19.455	-0.208	-0.208	0.000	0.000	0.000	0.000
67	B	69	ASN	0	0.826	0.879	19.667	13.823	13.823	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.027	0.034	21.497	0.280	0.280	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.073	-0.049	18.172	0.149	0.149	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.832	-0.881	14.776	-16.979	-16.979	0.000	0.000	0.000	0.000
71	B	73	LEU	0	0.018	0.004	10.513	-0.451	-0.451	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.004	-0.015	10.767	0.080	0.080	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.060	-0.014	5.738	-0.505	-0.505	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.971	0.986	6.253	20.482	20.482	0.000	0.000	0.000	0.000
75	B	77	TYR	0	0.027	0.000	2.128	-12.804	-8.217	5.887	-2.331	-8.144	-0.003
76	B	78	SER	0	0.008	-0.011	2.174	0.609	3.117	2.213	-1.468	-3.254	0.000
77	B	79	THR	0	0.003	-0.008	1.773	-18.466	-17.918	17.204	-6.799	-10.953	0.035
78	B	80	GLY	0	0.049	0.029	4.107	-1.767	-1.407	0.005	-0.050	-0.315	0.000
79	B	81	THR	0	-0.107	-0.062	5.966	-0.671	-0.671	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.015	0.028	5.780	0.768	0.768	0.000	0.000	0.000	0.000
81	B	83	SER	0	0.024	-0.008	8.193	-0.993	-0.993	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.023	0.014	11.313	0.176	0.176	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.016	-0.005	14.082	0.594	0.594	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.028	-0.002	13.864	-0.590	-0.590	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.045	-0.038	16.073	1.208	1.208	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.029	-0.003	16.880	-0.301	-0.301	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.688	-0.799	18.198	-12.557	-12.557	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.005	0.004	18.894	-0.450	-0.450	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.013	0.003	13.559	-0.228	-0.228	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.028	-0.013	17.533	0.663	0.663	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.043	0.008	14.000	-0.620	-0.620	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.071	0.041	16.601	0.366	0.366	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.022	-0.001	18.614	0.537	0.537	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.012	0.000	18.913	0.625	0.625	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.000	0.001	19.744	-0.424	-0.424	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.034	0.014	16.991	0.283	0.283	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.019	0.006	18.960	-0.125	-0.125	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.019	-0.013	13.551	0.016	0.016	0.000	0.000	0.000	0.000
99	B	101	MET	0	-0.037	-0.012	16.122	0.492	0.492	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.019	-0.005	11.998	-1.266	-1.266	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.036	0.003	11.103	1.127	1.127	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.731	-0.819	11.820	-14.835	-14.835	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.029	-0.007	8.603	0.456	0.456	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.009	-0.015	12.014	0.490	0.490	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.882	-0.920	12.938	-14.084	-14.084	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.008	0.002	8.006	-0.844	-0.844	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.001	0.009	8.196	1.002	1.002	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.023	0.004	8.809	-1.096	-1.096	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.010	0.011	6.282	-0.748	-0.748	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.025	-0.005	2.394	-0.271	1.137	0.946	-0.517	-1.837	0.000
111	B	113	PHE	0	0.041	-0.003	3.214	-4.337	-2.257	0.063	-0.730	-1.413	-0.006
112	B	114	MET	0	-0.026	0.003	5.091	-0.190	-0.086	-0.001	-0.005	-0.099	0.000
113	B	115	LEU	0	-0.042	-0.011	2.666	0.677	1.575	0.200	-0.187	-0.910	-0.001
114	B	116	ALA	0	-0.009	0.013	3.395	-3.873	-2.701	0.034	-0.528	-0.679	-0.004
115	B	117	GLU	-1	-0.819	-0.885	4.199	-16.394	-16.299	0.001	-0.019	-0.077	0.000
116	B	118	PHE	0	-0.026	-0.018	2.359	-3.033	-0.532	1.028	-0.778	-2.750	0.000
117	B	119	ASP	-1	-0.816	-0.902	7.859	-20.047	-20.047	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.009	-0.013	7.375	0.233	0.233	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.043	-0.006	2.276	-3.713	-2.575	3.131	-1.024	-3.245	0.005
120	B	122	VAL	0	0.021	-0.001	5.149	3.248	3.368	-0.001	-0.007	-0.112	0.000
121	B	123	GLY	0	-0.008	0.006	5.866	-2.913	-2.913	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.040	-0.025	6.644	5.836	5.836	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.022	0.029	7.176	2.156	2.156	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.009	-0.004	8.498	2.214	2.214	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.061	0.021	11.365	-1.271	-1.271	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.829	-0.913	13.935	-19.496	-19.496	0.000	0.000	0.000	0.000
127	B	129	GLN	0	-0.007	0.005	8.375	3.036	3.036	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.018	0.035	9.663	-1.503	-1.503	0.000	0.000	0.000	0.000
129	B	131	ILE	0	0.007	0.006	7.902	2.430	2.430	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.018	-0.002	11.585	0.239	0.239	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.776	0.877	14.134	19.563	19.563	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.001	0.017	12.628	0.907	0.907	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.023	0.004	14.032	-1.253	-1.253	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.035	0.033	11.213	0.234	0.234	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.054	0.027	11.460	1.443	1.443	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.040	0.011	13.211	1.126	1.126	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.774	-0.852	14.591	-19.188	-19.188	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.002	-0.009	15.993	1.911	1.911	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.026	-0.005	15.916	0.915	0.915	0.000	0.000	0.000	0.000
140	B	142	ILE	0	0.002	-0.002	17.817	0.842	0.842	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.090	-0.054	20.850	0.920	0.920	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.080	-0.051	21.411	0.921	0.921	0.000	0.000	0.000	0.000
143	B	145	GLY	0	-0.001	0.004	24.045	0.418	0.418	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.064	-0.017	21.865	0.275	0.275	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.056	-0.023	19.580	-0.537	-0.537	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.775	0.880	23.463	12.250	12.250	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.789	-0.878	22.775	-11.781	-11.781	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.840	-0.934	19.668	-16.372	-16.372	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.003	-0.014	17.740	-0.472	-0.472	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.040	-0.023	10.540	0.266	0.266	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.001	-0.014	14.806	-1.056	-1.056	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.007	-0.012	8.483	-0.192	-0.192	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.029	-0.042	13.371	0.218	0.218	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.049	-0.049	7.000	0.023	0.023	0.000	0.000	0.000	0.000
155	B	157	ASN	0	0.060	0.043	13.604	1.017	1.017	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.843	0.886	13.177	14.942	14.942	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.882	-0.923	13.942	-14.214	-14.214	0.000	0.000	0.000	0.000
158	B	160	SER	0	-0.058	-0.066	10.998	-0.469	-0.469	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.904	-0.907	12.892	-16.344	-16.344	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.061	-0.061	15.867	1.365	1.365	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.006	0.017	17.462	-0.546	-0.546	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.067	-0.032	19.766	0.159	0.159	0.000	0.000	0.000	0.000
163	B	165	SER	0	0.024	0.017	17.332	0.442	0.442	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.027	-0.004	17.225	-0.299	-0.299	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.038	0.013	13.560	-0.172	-0.172	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.065	0.004	13.252	-1.127	-1.127	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.052	-0.032	14.322	0.601	0.601	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.017	0.030	9.979	-1.009	-1.009	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.045	-0.022	14.450	1.418	1.418	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.009	0.005	13.792	-0.803	-0.803	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.035	0.001	17.752	0.947	0.947	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.004	-0.007	20.137	0.981	0.981	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.004	-0.026	19.789	-1.297	-1.297	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.782	-0.889	20.693	-13.201	-13.201	0.000	0.000	0.000	0.000
175	B	177	PRO	0	-0.014	-0.004	22.361	-0.244	-0.244	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.046	-0.005	24.349	0.571	0.571	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.028	-0.021	19.872	0.353	0.353	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.035	-0.011	20.489	-0.748	-0.748	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.900	-0.929	22.188	-11.209	-11.209	0.000	0.000	0.000	0.000
180	B	182	GLY	0	0.009	-0.002	24.044	-0.403	-0.403	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.053	-0.040	25.821	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.014	0.009	18.682	-0.158	-0.158	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.012	0.003	21.602	0.706	0.706	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.048	-0.041	20.263	-0.601	-0.601	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.037	-0.011	17.476	0.649	0.649	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.035	-0.019	17.833	-0.339	-0.339	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.049	-0.009	13.152	-0.284	-0.284	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.034	-0.011	14.871	1.082	1.082	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.832	0.904	12.207	23.185	23.185	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.037	0.011	14.963	-0.943	-0.943	0.000	0.000	0.000	0.000
191	B	193	GLY	0	-0.015	-0.013	12.866	-0.273	-0.273	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.003	-0.016	7.666	-2.357	-2.357	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.014	0.007	8.243	3.428	3.428	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.038	-0.028	9.629	-3.758	-3.758	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.033	0.011	11.249	1.979	1.979	0.000	0.000	0.000	0.000
196	B	198	GLN	0	-0.038	-0.033	14.596	0.191	0.191	0.000	0.000	0.000	0.000
197	B	199	MET	0	-0.012	0.004	12.151	-0.113	-0.113	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.775	0.882	17.004	13.167	13.167	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.072	0.039	18.598	0.856	0.856	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.059	-0.025	13.923	-0.608	-0.608	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.036	0.016	17.187	0.723	0.723	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.019	0.022	18.512	-0.537	-0.537	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.008	0.000	20.493	0.558	0.558	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.030	-0.012	22.482	-0.362	-0.362	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.008	0.004	23.367	0.197	0.197	0.000	0.000	0.000	0.000
206	B	208	THR	0	-0.045	-0.029	20.474	-0.244	-0.244	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.040	-0.020	19.444	0.487	0.487	0.000	0.000	0.000	0.000
208	B	210	LEU	0	0.016	0.019	14.460	-0.255	-0.255	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.089	-0.003	14.898	-0.535	-0.535	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.827	-0.924	17.833	-12.938	-12.938	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.877	-0.937	21.602	-11.831	-11.831	0.000	0.000	0.000	0.000
212	B	214	GLY	0	0.018	-0.010	19.865	-0.198	-0.198	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.007	0.016	13.097	-0.169	-0.169	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.049	0.022	10.820	-0.716	-0.716	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.009	-0.002	4.428	0.686	0.841	-0.001	-0.007	-0.147	0.000
216	B	219	VAL	0	0.025	0.011	7.928	-1.488	-1.488	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.771	-0.880	1.767	-133.777	-136.566	20.318	-9.080	-8.448	-0.126
218	B	221	THR	0	0.033	-0.016	4.819	-1.195	-0.958	-0.001	-0.023	-0.213	0.000
219	B	222	GLY	0	0.027	0.032	2.280	6.877	7.758	1.851	-1.020	-1.711	0.003
220	B	223	ALA	0	-0.058	-0.020	2.568	-10.093	-4.973	3.870	-2.032	-6.958	-0.024
221	B	224	SER	0	-0.037	-0.053	2.845	-0.249	3.734	1.394	-1.285	-4.092	0.001
222	B	225	TYR	0	-0.009	-0.002	2.351	0.666	2.885	1.114	-0.859	-2.475	-0.008
223	B	226	ILE	0	-0.006	0.019	5.065	-1.806	-1.722	-0.001	-0.006	-0.077	0.000
224	B	227	SER	0	-0.018	-0.018	3.193	-0.008	0.392	0.012	-0.089	-0.323	0.000
225	B	228	GLY	0	0.074	0.027	5.340	0.162	0.179	-0.001	-0.002	-0.014	0.000
226	B	229	SER	0	0.031	0.027	8.147	-0.086	-0.086	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.024	-0.022	10.610	0.344	0.344	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.050	-0.024	11.638	0.198	0.198	0.000	0.000	0.000	0.000
229	B	232	SER	0	-0.010	-0.004	11.911	0.832	0.832	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.006	-0.007	8.472	0.588	0.588	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.750	-0.837	11.948	-14.459	-14.459	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.840	0.884	14.951	11.972	11.972	0.000	0.000	0.000	0.000
233	B	236	LEU	0	-0.008	0.008	11.537	0.328	0.328	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.022	-0.004	11.204	0.469	0.469	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.821	-0.889	15.936	-10.847	-10.847	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.016	-0.007	18.844	0.478	0.478	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.010	-0.006	15.611	0.189	0.189	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.017	0.009	19.629	0.244	0.244	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.043	-0.007	15.715	0.144	0.144	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.790	0.872	16.526	12.074	12.074	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.856	0.920	11.950	15.074	15.074	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.756	0.854	9.952	18.115	18.115	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.006	-0.016	10.948	0.620	0.620	0.000	0.000	0.000	0.000
244	B	247	PHE	0	0.018	0.022	6.287	0.342	0.342	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.755	-0.859	7.655	-20.797	-20.797	0.000	0.000	0.000	0.000
246	B	249	TYR	0	-0.013	-0.037	8.893	1.153	1.153	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.026	-0.018	11.737	-0.405	-0.405	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.033	0.030	14.588	0.514	0.514	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.855	0.900	17.836	10.250	10.250	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.074	0.009	16.520	0.176	0.176	0.000	0.000	0.000	0.000
251	B	254	ASN	0	0.014	-0.010	21.258	0.055	0.055	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.776	-0.848	21.478	-10.972	-10.972	0.000	0.000	0.000	0.000
253	B	256	GLY	0	0.028	0.026	18.939	-0.056	-0.056	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.045	0.006	19.717	-0.234	-0.234	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.075	-0.036	21.903	0.181	0.181	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.016	0.011	16.992	0.262	0.262	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.007	0.008	20.735	-0.119	-0.119	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.806	-0.927	19.218	-13.564	-13.564	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.031	0.002	13.828	0.290	0.290	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.040	-0.018	17.160	-0.549	-0.549	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.016	-0.008	11.927	-0.062	-0.062	0.000	0.000	0.000	0.000
262	B	265	HIS	0	-0.048	-0.028	16.784	-0.123	-0.123	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.007	-0.005	15.098	-0.634	-0.634	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.007	-0.004	18.987	0.498	0.498	0.000	0.000	0.000	0.000
265	B	268	GLY	0	0.023	0.014	20.977	0.409	0.409	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.829	0.923	21.993	14.701	14.701	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.825	-0.896	20.705	-13.440	-13.440	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.017	-0.005	17.373	0.067	0.067	0.000	0.000	0.000	0.000
269	B	272	THR	0	0.005	-0.009	17.641	-0.486	-0.486	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.043	-0.004	12.975	0.011	0.011	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.051	-0.002	17.172	0.371	0.371	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.015	-0.008	17.194	-0.855	-0.855	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.005	-0.007	16.913	-0.610	-0.610	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.756	-0.832	15.573	-15.735	-15.735	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.029	-0.037	12.143	-1.447	-1.447	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.061	-0.012	12.262	-0.571	-0.571	0.000	0.000	0.000	0.000
277	B	280	PHE	0	-0.007	0.004	8.575	-0.158	-0.158	0.000	0.000	0.000	0.000
278	B	281	GLN	0	0.003	-0.031	14.176	0.514	0.514	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.748	-0.844	14.601	-15.179	-15.179	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.075	-0.073	17.806	0.822	0.822	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.123	0.058	21.236	-0.211	-0.211	0.000	0.000	0.000	0.000
282	B	285	SER	0	-0.021	0.002	23.885	0.452	0.452	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.026	0.007	24.317	-0.150	-0.150	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.877	0.922	26.180	8.817	8.817	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.961	0.980	21.352	10.838	10.838	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.004	0.013	17.488	0.184	0.184	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.032	-0.017	9.933	0.032	0.032	0.000	0.000	0.000	0.000
288	B	292	LEU	0	-0.006	0.008	11.474	0.325	0.325	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.004	0.020	8.053	-1.107	-1.107	0.000	0.000	0.000	0.000
290	B	294	ILE	0	-0.004	-0.012	6.954	-1.529	-1.529	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.012	-0.011	3.886	0.221	0.491	0.000	-0.021	-0.248	0.000
292	B	296	ALA	0	-0.023	-0.009	5.457	-0.771	-0.771	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.012	-0.023	2.567	-3.947	-1.398	1.362	-0.802	-3.109	0.008
294	B	298	ASP	-1	-0.850	-0.890	6.136	-18.161	-18.161	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.001	0.009	4.757	0.074	0.232	-0.001	-0.003	-0.155	0.000
296	B	300	PRO	0	0.055	0.021	7.914	1.078	1.078	0.000	0.000	0.000	0.000
297	B	301	PRO	0	-0.026	-0.001	11.243	-1.170	-1.170	0.000	0.000	0.000	0.000
298	B	302	PRO	0	-0.029	-0.027	12.700	0.074	0.074	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.014	0.001	7.663	0.814	0.814	0.000	0.000	0.000	0.000
300	B	304	GLY	0	0.047	0.047	11.092	-0.931	-0.931	0.000	0.000	0.000	0.000
301	B	305	PRO	0	-0.051	-0.036	12.265	1.174	1.174	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.055	-0.033	8.539	0.534	0.534	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.041	0.009	8.562	-0.027	-0.027	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.036	-0.020	4.893	-1.856	-1.730	-0.001	-0.007	-0.118	0.000
305	B	309	LEU	0	-0.027	-0.023	6.834	2.256	2.256	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.075	0.044	6.403	-0.832	-0.832	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.007	-0.010	7.173	4.169	4.169	0.000	0.000	0.000	0.000
308	B	312	THR	0	-0.051	-0.044	8.175	2.019	2.019	0.000	0.000	0.000	0.000
309	B	313	PHE	0	-0.011	-0.004	10.056	2.088	2.088	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.028	-0.009	8.217	1.274	1.274	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.859	0.937	9.166	24.900	24.900	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.771	0.887	14.453	16.154	16.154	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.037	-0.015	15.319	1.490	1.490	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.065	0.043	14.653	-1.659	-1.659	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.017	-0.020	11.984	0.161	0.161	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.749	-0.820	14.643	-15.750	-15.750	0.000	0.000	0.000	0.000
317	B	321	PHE	0	-0.011	-0.013	9.675	0.059	0.059	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.764	-0.862	14.730	-14.491	-14.491	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.839	0.891	14.314	19.576	19.576	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.901	0.950	18.070	12.878	12.878	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.107	-0.075	20.910	1.349	1.349	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.007	-0.014	16.879	-0.838	-0.838	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.760	0.876	17.235	16.325	16.325	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.024	0.011	11.818	-0.944	-0.944	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.001	-0.002	15.875	1.389	1.389	0.000	0.000	0.000	0.000
326	B	330	PHE	0	0.001	-0.001	13.133	-1.130	-1.130	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.026	0.025	18.170	1.028	1.028	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.032	-0.011	19.168	-0.864	-0.864	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.001	-0.013	17.283	0.411	0.411	0.000	0.000	0.000	0.000
330	B	334	ARG	0	0.000	0.018	19.387	-2.450	-2.450	0.000	0.000	0.000	0.000

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