FMO DATABASE

FMODB ID: PL749

Calculation Name: 3OOT-A-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: 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
LigandCharge	SSR=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5235158.679348
FMO2-HF: Nuclear repulsion	5104377.428354
FMO2-HF: Total energy	-130781.250993
FMO2-MP2: Total energy	-131159.947887

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.
-382.379	-349.801	106.627	-49.303	-89.905	0.287

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.
-382.379	-349.801	106.627	-49.303	-89.905	-0.287

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 : 1 / q_Mulliken : 0.714 / q_NPA : 0.833

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	0.767	0.873	19.539	14.463	14.463	0.000	0.000	0.000	0.000
2	A	3	SER	0	0.051	0.025	17.936	-0.464	-0.464	0.000	0.000	0.000	0.000
3	A	4	VAL	0	0.020	0.022	12.896	0.571	0.571	0.000	0.000	0.000	0.000
4	A	5	ILE	0	0.009	0.001	15.073	-0.624	-0.624	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.055	-0.023	9.901	-0.600	-0.600	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.016	-0.006	11.318	1.673	1.673	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.020	-0.011	9.812	-3.160	-3.160	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.034	0.013	5.377	1.650	1.650	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.004	-0.018	6.725	-1.569	-1.569	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.797	-0.886	8.459	-20.714	-20.714	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.111	-0.046	3.863	-2.716	-2.414	0.001	-0.038	-0.266	0.000
12	A	13	GLN	0	-0.003	0.011	2.417	-7.360	-5.543	2.552	-1.123	-3.246	-0.007
13	A	14	TYR	0	0.033	0.035	4.803	2.951	3.099	-0.001	-0.017	-0.131	0.000
14	A	15	TYR	0	0.010	0.004	6.770	-2.063	-2.063	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.048	0.019	8.682	1.932	1.932	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.989	-0.982	11.279	-16.667	-16.667	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.040	-0.018	11.620	0.090	0.090	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.007	0.008	14.330	0.330	0.330	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.030	-0.019	13.188	-0.222	-0.222	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.045	0.020	17.785	0.336	0.336	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.091	-0.030	21.223	0.067	0.067	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.036	-0.004	24.905	0.335	0.335	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.000	-0.006	20.624	-0.211	-0.211	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.022	0.023	18.900	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.002	-0.016	16.812	-0.464	-0.464	0.000	0.000	0.000	0.000
26	A	27	PHE	0	0.020	0.008	12.051	0.249	0.249	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.867	0.934	10.088	18.042	18.042	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.017	-0.020	7.460	-0.759	-0.759	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.056	0.039	2.390	-0.921	0.737	0.964	-0.669	-1.952	0.004
30	A	31	PHE	0	-0.007	-0.002	4.979	-0.210	-0.083	-0.001	-0.011	-0.115	0.000
31	A	32	ASP	-1	-0.721	-0.819	1.935	-133.089	-127.789	11.659	-8.039	-8.920	-0.092
32	A	33	THR	0	0.000	-0.010	4.712	0.515	0.735	-0.001	-0.016	-0.203	0.000
33	A	34	GLY	0	-0.019	-0.007	2.713	8.442	9.154	0.246	-0.330	-0.628	-0.001
34	A	35	SER	0	-0.103	-0.072	3.118	4.601	6.824	0.175	-0.838	-1.560	-0.007
35	A	36	SER	0	0.041	0.012	4.851	2.227	2.274	-0.001	-0.007	-0.039	0.000
36	A	37	ASN	0	-0.046	-0.027	6.741	2.671	2.671	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.035	0.029	6.344	-2.722	-2.722	0.000	0.000	0.000	0.000
38	A	39	TRP	0	-0.036	-0.021	3.753	2.899	3.609	0.006	-0.168	-0.548	0.001
39	A	40	VAL	0	0.047	0.025	8.339	-1.428	-1.428	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.032	0.024	10.788	0.632	0.632	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.008	0.012	12.565	0.855	0.855	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.006	-0.033	15.814	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.887	0.939	18.867	13.020	13.020	0.000	0.000	0.000	0.000
44	A	52	CYS	0	-0.063	-0.005	10.793	-0.066	-0.066	0.000	0.000	0.000	0.000
45	A	46	SER	0	0.011	0.016	17.400	0.505	0.505	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.882	0.916	17.615	12.422	12.422	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.010	0.007	18.154	0.162	0.162	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.070	-0.057	13.033	-0.423	-0.423	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.007	-0.013	11.461	-0.265	-0.265	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.090	0.040	8.893	0.263	0.263	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.060	-0.024	13.993	0.863	0.863	0.000	0.000	0.000	0.000
52	A	54	TYR	0	-0.068	-0.037	12.127	0.818	0.818	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.002	-0.003	7.314	0.837	0.837	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.851	0.927	12.285	15.973	15.973	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.049	-0.028	14.323	-0.727	-0.727	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.030	-0.006	15.924	0.441	0.441	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.802	-0.869	17.659	-11.903	-11.903	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.023	-0.020	21.061	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.075	-0.052	22.378	0.416	0.416	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.915	-0.943	24.129	-10.555	-10.555	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.084	-0.062	22.149	0.011	0.011	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.005	-0.004	24.637	0.183	0.183	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.081	-0.059	22.806	0.303	0.303	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.046	-0.027	19.522	0.215	0.215	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.803	0.887	22.365	11.498	11.498	0.000	0.000	0.000	0.000
66	A	68	HIS	0	0.041	0.046	20.535	-0.238	-0.238	0.000	0.000	0.000	0.000
67	A	69	ASN	0	0.830	0.884	19.787	12.935	12.935	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.052	0.043	20.249	0.180	0.180	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.007	0.002	17.227	0.436	0.436	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.914	-0.951	16.158	-14.019	-14.019	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.052	-0.022	10.474	-0.301	-0.301	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.018	-0.018	10.644	0.227	0.227	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.048	-0.011	5.693	-0.285	-0.285	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.957	0.975	6.523	20.583	20.583	0.000	0.000	0.000	0.000
75	A	77	TYR	0	0.048	0.010	2.184	-12.953	-8.385	6.430	-2.446	-8.553	-0.003
76	A	78	SER	0	0.012	-0.003	2.199	2.012	4.342	1.764	-1.184	-2.911	0.001
77	A	79	THR	0	0.008	-0.006	1.805	-20.502	-18.711	16.531	-6.596	-11.726	0.037
78	A	80	GLY	0	0.029	0.017	4.041	-2.015	-1.612	0.006	-0.052	-0.358	0.001
79	A	81	THR	0	-0.088	-0.053	5.713	-0.810	-0.810	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.024	0.027	5.925	0.568	0.568	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.014	-0.026	8.360	-0.824	-0.824	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.043	0.026	11.572	-0.085	-0.085	0.000	0.000	0.000	0.000
83	A	85	PHE	0	0.007	0.007	13.463	0.426	0.426	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.046	-0.012	12.844	-0.363	-0.363	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.054	-0.054	15.787	1.207	1.207	0.000	0.000	0.000	0.000
86	A	88	GLN	0	0.012	0.003	17.058	-0.647	-0.647	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.667	-0.796	18.515	-12.373	-12.373	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.003	-0.005	18.832	-0.499	-0.499	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.000	0.001	13.529	-0.341	-0.341	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.040	-0.017	17.398	0.566	0.566	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.046	0.005	13.719	-0.709	-0.709	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.070	0.039	16.316	0.357	0.357	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.021	-0.002	18.371	0.566	0.566	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.001	0.007	18.915	0.609	0.609	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.003	0.006	19.487	-0.477	-0.477	0.000	0.000	0.000	0.000
96	A	98	VAL	0	0.018	0.019	16.751	0.309	0.309	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.023	-0.015	19.752	0.298	0.298	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.004	-0.007	13.471	0.201	0.201	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.029	-0.004	16.080	0.577	0.577	0.000	0.000	0.000	0.000
100	A	102	PHE	0	0.002	0.000	11.997	-1.273	-1.273	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.010	-0.002	11.168	1.118	1.118	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.700	-0.821	12.055	-14.281	-14.281	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.039	-0.016	8.703	0.405	0.405	0.000	0.000	0.000	0.000
104	A	106	THR	0	0.040	-0.003	12.115	0.406	0.406	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.869	-0.895	12.642	-14.725	-14.725	0.000	0.000	0.000	0.000
106	A	108	MET	0	0.023	0.010	8.265	-0.810	-0.810	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.003	0.007	8.208	0.890	0.890	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.025	0.004	8.150	-1.140	-1.140	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.016	0.012	5.957	-0.774	-0.774	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.028	-0.005	2.452	0.045	1.295	0.803	-0.473	-1.580	0.000
111	A	113	PHE	0	0.040	-0.004	2.874	-5.623	-3.056	0.237	-0.963	-1.840	-0.011
112	A	114	MET	0	-0.025	0.003	4.926	-0.062	0.048	-0.001	-0.005	-0.104	0.000
113	A	115	LEU	0	-0.051	-0.014	2.385	0.128	1.351	1.072	-0.537	-1.758	0.000
114	A	116	ALA	0	0.002	0.020	3.032	-4.839	-3.025	0.182	-0.916	-1.080	-0.010
115	A	117	GLU	-1	-0.828	-0.889	4.101	-16.357	-16.260	0.002	-0.022	-0.078	0.000
116	A	118	PHE	0	-0.027	-0.019	2.421	-3.474	-0.637	1.058	-0.876	-3.019	-0.003
117	A	119	ASP	-1	-0.794	-0.894	7.753	-19.717	-19.717	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.005	-0.011	7.423	0.222	0.222	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.050	-0.011	2.224	-3.518	-2.663	3.835	-1.091	-3.598	0.006
120	A	122	VAL	0	0.008	-0.005	5.091	3.259	3.377	-0.001	-0.010	-0.107	0.000
121	A	123	GLY	0	0.003	0.011	5.828	-2.986	-2.986	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.040	-0.026	6.614	5.556	5.556	0.000	0.000	0.000	0.000
123	A	125	GLY	0	0.015	0.023	7.508	2.002	2.002	0.000	0.000	0.000	0.000
124	A	126	PHE	0	0.019	0.007	8.861	2.096	2.096	0.000	0.000	0.000	0.000
125	A	127	ILE	0	0.033	0.007	11.504	-1.597	-1.597	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.868	-0.957	13.407	-19.960	-19.960	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.020	-0.011	7.474	2.602	2.602	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.013	0.019	9.035	-1.897	-1.897	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.014	0.007	8.712	2.616	2.616	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.035	0.015	11.507	0.396	0.396	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.847	0.914	14.307	16.740	16.740	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.002	0.010	12.612	1.242	1.242	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.023	0.004	14.032	-1.079	-1.079	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.042	0.041	11.361	0.118	0.118	0.000	0.000	0.000	0.000
135	A	137	ILE	0	0.039	0.016	11.224	1.324	1.324	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.049	0.010	13.007	1.140	1.140	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.806	-0.888	14.863	-18.319	-18.319	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.031	-0.017	16.141	1.774	1.774	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.010	0.003	15.817	0.817	0.817	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.023	-0.005	18.588	0.957	0.957	0.000	0.000	0.000	0.000
141	A	143	SER	0	-0.074	-0.048	20.729	0.873	0.873	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.072	-0.047	22.045	0.297	0.297	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.005	0.003	23.983	0.481	0.481	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.061	-0.024	22.140	0.238	0.238	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.052	-0.025	18.734	-0.249	-0.249	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.849	0.908	23.322	12.343	12.343	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.823	-0.892	22.916	-12.046	-12.046	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.790	-0.874	18.504	-17.276	-17.276	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.001	-0.007	17.672	-0.392	-0.392	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.011	-0.006	10.606	0.426	0.426	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.021	-0.003	14.822	-1.046	-1.046	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.018	-0.015	8.449	-0.176	-0.176	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.039	-0.044	13.355	0.160	0.160	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.037	-0.047	6.709	0.237	0.237	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.053	0.037	13.395	0.650	0.650	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.880	0.890	13.577	15.355	15.355	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.856	-0.917	15.457	-13.738	-13.738	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.026	-0.018	11.704	-0.973	-0.973	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.976	-0.983	13.833	-13.310	-13.310	0.000	0.000	0.000	0.000
160	A	162	ASN	0	-0.025	0.002	16.377	1.039	1.039	0.000	0.000	0.000	0.000
161	A	163	SER	0	0.007	0.004	17.998	-0.542	-0.542	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.088	-0.063	20.338	0.282	0.282	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.004	-0.001	17.922	0.039	0.039	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.012	0.010	17.693	-0.185	-0.185	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.057	0.029	14.025	-0.214	-0.214	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.066	0.007	13.183	-1.191	-1.191	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.051	-0.033	14.249	0.598	0.598	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.010	0.029	9.986	-0.937	-0.937	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.039	-0.023	14.438	1.371	1.371	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.022	0.008	13.869	-0.603	-0.603	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.024	-0.002	17.661	0.973	0.973	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.041	-0.025	19.963	0.943	0.943	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.006	-0.020	19.513	-1.278	-1.278	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.795	-0.896	20.596	-13.141	-13.141	0.000	0.000	0.000	0.000
175	A	177	PRO	0	-0.016	-0.006	22.431	-0.212	-0.212	0.000	0.000	0.000	0.000
176	A	178	GLN	0	-0.040	-0.002	24.209	0.582	0.582	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.025	-0.018	19.867	0.377	0.377	0.000	0.000	0.000	0.000
178	A	180	TYR	0	-0.035	-0.005	20.511	-0.685	-0.685	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.897	-0.927	22.132	-11.189	-11.189	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.010	-0.001	23.999	-0.413	-0.413	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.049	-0.037	25.799	0.043	0.043	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.010	0.005	18.635	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	185	HIS	0	-0.029	0.000	21.777	0.640	0.640	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.042	-0.053	19.750	-0.427	-0.427	0.000	0.000	0.000	0.000
185	A	187	ILE	0	-0.036	-0.005	16.845	0.667	0.667	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.005	-0.005	17.532	-0.948	-0.948	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.038	-0.006	12.906	-0.387	-0.387	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.064	-0.026	14.518	1.161	1.161	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.818	0.897	12.278	23.255	23.255	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.048	0.035	14.209	-1.054	-1.054	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.014	-0.002	12.422	-0.130	-0.130	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.017	-0.024	7.629	-2.907	-2.907	0.000	0.000	0.000	0.000
193	A	195	TRP	0	0.028	0.012	8.244	3.635	3.635	0.000	0.000	0.000	0.000
194	A	196	GLN	0	-0.017	-0.024	9.389	-3.950	-3.950	0.000	0.000	0.000	0.000
195	A	197	ILE	0	0.043	0.020	11.081	2.060	2.060	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.021	0.003	14.354	-0.947	-0.947	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.032	-0.002	13.279	0.079	0.079	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.765	0.852	17.837	12.520	12.520	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.060	0.039	19.173	0.747	0.747	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.031	0.009	14.428	-0.791	-0.791	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.032	-0.036	17.681	0.780	0.780	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.022	0.013	16.817	-0.734	-0.734	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.030	0.022	19.436	0.611	0.611	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.068	-0.036	22.461	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.024	-0.014	22.890	0.524	0.524	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.004	-0.012	21.498	-0.320	-0.320	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.041	-0.017	18.635	0.412	0.412	0.000	0.000	0.000	0.000
208	A	210	LEU	0	-0.004	0.008	14.515	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	215	CYS	0	-0.124	-0.023	15.384	-0.383	-0.383	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.760	-0.885	17.758	-13.260	-13.260	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.845	-0.906	21.496	-11.492	-11.492	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.003	0.000	20.562	0.201	0.201	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.025	0.021	13.042	-0.233	-0.233	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.051	0.018	11.431	-0.551	-0.551	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.028	-0.008	4.299	0.474	0.626	-0.001	-0.009	-0.142	0.000
216	A	219	VAL	0	0.015	0.011	8.242	0.864	0.864	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.775	-0.868	1.731	-139.145	-142.601	22.344	-10.267	-8.621	-0.132
218	A	221	THR	0	0.030	-0.021	4.686	-1.695	-1.429	-0.001	-0.031	-0.234	0.000
219	A	222	GLY	0	0.031	0.030	2.126	7.765	7.851	3.438	-1.372	-2.152	0.002
220	A	223	ALA	0	-0.049	-0.017	2.550	-9.260	-5.741	6.759	-1.701	-8.577	-0.033
221	A	224	SER	0	-0.017	-0.039	2.483	0.388	3.770	2.264	-0.954	-4.692	0.001
222	A	225	TYR	0	-0.042	-0.016	3.133	1.639	3.137	0.057	-0.373	-1.181	0.001
223	A	226	ILE	0	-0.022	0.010	4.723	-1.708	-1.591	-0.001	-0.011	-0.106	0.000
224	A	227	SER	0	0.000	-0.013	3.438	-0.552	-0.113	0.007	-0.098	-0.349	0.000
225	A	228	GLY	0	0.060	0.025	5.523	0.286	0.286	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.042	0.040	8.273	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.016	-0.035	10.435	0.483	0.483	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.005	-0.004	11.505	-0.102	-0.102	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.027	-0.016	11.720	0.900	0.900	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.026	-0.018	7.921	0.285	0.285	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.992	-0.991	11.297	-13.475	-13.475	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.852	0.906	14.228	13.429	13.429	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.007	0.002	11.081	0.314	0.314	0.000	0.000	0.000	0.000
234	A	237	MET	0	-0.050	-0.022	9.922	0.640	0.640	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.923	-0.958	14.801	-11.330	-11.330	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.030	-0.012	17.928	0.477	0.477	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.022	-0.015	13.991	0.092	0.092	0.000	0.000	0.000	0.000
238	A	241	GLY	0	-0.025	-0.001	17.994	0.179	0.179	0.000	0.000	0.000	0.000
239	A	242	ALA	0	-0.038	-0.009	14.700	0.207	0.207	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.925	0.952	16.347	11.884	11.884	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.916	0.963	9.656	17.476	17.476	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.787	0.861	10.584	18.003	18.003	0.000	0.000	0.000	0.000
243	A	246	LEU	0	-0.001	0.003	11.153	-0.476	-0.476	0.000	0.000	0.000	0.000
244	A	247	PHE	0	0.061	0.013	6.809	-0.164	-0.164	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.778	-0.847	6.566	-21.371	-21.371	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.070	0.027	8.424	0.995	0.995	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.024	-0.012	11.349	-0.393	-0.393	0.000	0.000	0.000	0.000
248	A	251	VAL	0	0.059	0.041	14.371	0.486	0.486	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.804	0.883	17.785	10.221	10.221	0.000	0.000	0.000	0.000
250	A	290	CYS	0	-0.028	0.010	15.978	0.033	0.033	0.000	0.000	0.000	0.000
251	A	254	ASN	0	-0.002	-0.014	20.872	-0.141	-0.141	0.000	0.000	0.000	0.000
252	A	255	GLU	-1	-0.755	-0.849	21.935	-10.223	-10.223	0.000	0.000	0.000	0.000
253	A	256	GLY	0	-0.010	0.012	18.614	-0.091	-0.091	0.000	0.000	0.000	0.000
254	A	257	PRO	0	0.048	0.014	18.980	-0.332	-0.332	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.093	-0.054	21.108	0.080	0.080	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.013	0.011	15.973	0.188	0.188	0.000	0.000	0.000	0.000
257	A	260	PRO	0	0.022	0.011	19.276	-0.222	-0.222	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.785	-0.880	18.152	-13.876	-13.876	0.000	0.000	0.000	0.000
259	A	262	ILE	0	-0.026	0.005	13.283	0.280	0.280	0.000	0.000	0.000	0.000
260	A	263	SER	0	-0.028	-0.003	16.462	-0.425	-0.425	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.045	0.012	12.080	-0.236	-0.236	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.032	-0.012	17.149	-0.245	-0.245	0.000	0.000	0.000	0.000
263	A	266	LEU	0	-0.009	0.001	14.781	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.034	-0.002	18.491	0.518	0.518	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.059	-0.027	20.813	0.756	0.756	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.825	0.914	22.087	14.474	14.474	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.774	-0.864	20.621	-13.663	-13.663	0.000	0.000	0.000	0.000
268	A	271	TYR	0	-0.016	-0.002	17.892	0.388	0.388	0.000	0.000	0.000	0.000
269	A	272	THR	0	0.039	0.006	18.060	-0.387	-0.387	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.043	-0.011	12.467	-0.141	-0.141	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.004	-0.036	16.617	0.442	0.442	0.000	0.000	0.000	0.000
272	A	275	SER	0	0.012	0.003	16.509	-0.812	-0.812	0.000	0.000	0.000	0.000
273	A	276	ALA	0	-0.016	-0.023	16.054	-0.579	-0.579	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.736	-0.850	14.312	-16.478	-16.478	0.000	0.000	0.000	0.000
275	A	278	TYR	0	-0.035	-0.044	11.222	-1.586	-1.586	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.039	-0.005	11.527	-0.590	-0.590	0.000	0.000	0.000	0.000
277	A	280	PHE	0	0.021	0.024	8.108	0.100	0.100	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.036	-0.003	13.674	0.427	0.427	0.000	0.000	0.000	0.000
279	A	282	GLU	-1	-0.844	-0.943	15.061	-14.653	-14.653	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.091	-0.067	18.209	0.756	0.756	0.000	0.000	0.000	0.000
281	A	284	TYR	0	0.095	0.053	21.601	-0.252	-0.252	0.000	0.000	0.000	0.000
282	A	285	SER	0	0.003	0.004	23.845	0.422	0.422	0.000	0.000	0.000	0.000
283	A	286	SER	0	0.030	0.000	23.807	-0.344	-0.344	0.000	0.000	0.000	0.000
284	A	287	LYS	1	0.910	0.943	25.426	8.925	8.925	0.000	0.000	0.000	0.000
285	A	288	LYS	1	0.863	0.953	18.354	12.686	12.686	0.000	0.000	0.000	0.000
286	A	289	LEU	0	-0.028	-0.008	17.003	0.102	0.102	0.000	0.000	0.000	0.000
287	A	291	THR	0	0.049	0.017	10.360	0.645	0.645	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.005	0.009	10.749	0.245	0.245	0.000	0.000	0.000	0.000
289	A	293	ALA	0	0.020	0.023	7.185	-1.214	-1.214	0.000	0.000	0.000	0.000
290	A	294	ILE	0	0.003	-0.013	6.385	-1.525	-1.525	0.000	0.000	0.000	0.000
291	A	295	HIS	0	-0.046	-0.003	1.726	-21.340	-30.853	22.231	-7.127	-5.590	-0.050
292	A	296	ALA	0	0.033	0.021	5.452	-0.918	-0.918	0.000	0.000	0.000	0.000
293	A	297	MET	0	-0.006	-0.009	2.507	-3.876	-1.211	2.014	-0.928	-3.751	0.008
294	A	298	ASP	-1	-0.847	-0.889	5.721	-19.563	-19.563	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.028	-0.006	4.692	-0.097	0.099	-0.001	-0.005	-0.190	0.000
296	A	300	PRO	0	0.026	0.011	7.279	1.692	1.692	0.000	0.000	0.000	0.000
297	A	301	PRO	0	0.006	0.021	10.000	-1.548	-1.548	0.000	0.000	0.000	0.000
298	A	302	PRO	0	-0.044	-0.034	11.050	-0.072	-0.072	0.000	0.000	0.000	0.000
299	A	303	THR	0	0.028	0.004	6.296	1.213	1.213	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.037	0.051	9.717	-1.047	-1.047	0.000	0.000	0.000	0.000
301	A	305	PRO	0	-0.024	-0.021	10.907	1.210	1.210	0.000	0.000	0.000	0.000
302	A	306	THR	0	-0.027	-0.037	8.702	0.671	0.671	0.000	0.000	0.000	0.000
303	A	307	TRP	0	0.041	0.012	9.150	0.253	0.253	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.041	-0.025	5.138	-1.559	-1.559	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.012	-0.008	6.957	1.348	1.348	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.089	0.041	5.990	-2.593	-2.593	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.005	-0.018	6.976	4.131	4.131	0.000	0.000	0.000	0.000
308	A	312	THR	0	-0.052	-0.038	7.810	2.042	2.042	0.000	0.000	0.000	0.000
309	A	313	PHE	0	-0.002	-0.003	9.808	2.029	2.029	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.014	-0.005	8.106	1.402	1.402	0.000	0.000	0.000	0.000
311	A	315	ARG	1	0.870	0.948	9.191	24.721	24.721	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.740	0.895	14.407	16.534	16.534	0.000	0.000	0.000	0.000
313	A	317	PHE	0	-0.025	-0.006	15.240	1.523	1.523	0.000	0.000	0.000	0.000
314	A	318	TYR	0	0.065	0.039	14.682	-1.538	-1.538	0.000	0.000	0.000	0.000
315	A	319	THR	0	-0.025	-0.027	11.865	0.154	0.154	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.799	-0.846	14.573	-15.792	-15.792	0.000	0.000	0.000	0.000
317	A	321	PHE	0	0.006	-0.005	9.547	-0.197	-0.197	0.000	0.000	0.000	0.000
318	A	322	ASP	-1	-0.725	-0.840	14.512	-14.551	-14.551	0.000	0.000	0.000	0.000
319	A	323	ARG	1	0.781	0.840	14.365	18.802	18.802	0.000	0.000	0.000	0.000
320	A	324	ARG	1	0.902	0.953	17.529	13.005	13.005	0.000	0.000	0.000	0.000
321	A	325	ASN	0	-0.104	-0.073	20.620	1.322	1.322	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.028	0.002	16.915	-0.521	-0.521	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.820	0.916	17.232	14.587	14.587	0.000	0.000	0.000	0.000
324	A	328	ILE	0	0.033	0.016	11.616	-0.638	-0.638	0.000	0.000	0.000	0.000
325	A	329	GLY	0	-0.010	-0.009	15.836	1.072	1.072	0.000	0.000	0.000	0.000
326	A	330	PHE	0	-0.001	-0.013	13.168	-1.072	-1.072	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.012	0.017	18.202	1.065	1.065	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.022	-0.009	19.180	-0.844	-0.844	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.008	-0.012	17.224	0.377	0.377	0.000	0.000	0.000	0.000
330	A	334	ARG	0	-0.012	0.014	19.318	-2.499	-2.499	0.000	0.000	0.000	0.000

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