FMO DATABASE

FMODB ID: KRL73

Calculation Name: 2IL2-B-Xray76

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: n-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide

ligand 3-letter code: LIX

PDB ID: 2IL2

Chain ID: B

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	LIX
LigandFragmentNumber	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5238846.467031
FMO2-HF: Nuclear repulsion	5107225.205624
FMO2-HF: Total energy	-131621.261407
FMO2-MP2: Total energy	-132001.195122

3D Structure

Snapshot

Ligand structure

LIX

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.
-144.501	-88.251	103.288	-44.698	-114.843	0.141

Interactive mode: IFIE and PIEDA for fragment #331(B:402:LIX )

Summations of interaction energy for fragment #331(B:402:LIX )

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.
-144.501	-88.251	103.288	-44.698	-114.843	-0.141

Interaction energy analysis for fragmet #331(B:402:LIX )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.142 / q_NPA : -0.050

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	3	SER	1	0.783	0.887	17.199	0.013	0.013	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.039	0.027	14.620	-0.054	-0.054	0.000	0.000	0.000	0.000
3	B	5	VAL	0	0.027	0.015	10.599	0.045	0.045	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.016	0.008	10.965	-0.064	-0.064	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.051	-0.019	5.223	0.057	0.057	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.028	-0.020	8.013	-0.214	-0.214	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.021	-0.005	6.559	0.899	0.899	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.037	0.014	5.783	-0.484	-0.484	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.046	0.010	6.899	0.966	0.966	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.785	-0.878	6.893	1.980	1.980	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.079	-0.042	3.976	0.441	0.994	0.001	-0.148	-0.405	0.000
12	B	14	GLN	0	0.051	0.037	2.312	-11.815	-6.177	6.614	-4.122	-8.131	-0.012
13	B	15	TYR	0	0.002	-0.006	2.087	-6.205	-5.589	5.045	-1.480	-4.181	0.013
14	B	16	TYR	0	0.030	0.010	2.912	-1.995	-0.790	0.238	-0.391	-1.053	-0.008
15	B	17	GLY	0	0.036	0.020	5.697	-0.370	-0.370	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.982	-0.976	9.100	0.896	0.896	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.016	0.000	10.617	-0.179	-0.179	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.028	-0.008	13.520	0.099	0.099	0.000	0.000	0.000	0.000
19	B	21	ILE	0	0.000	-0.009	12.716	-0.067	-0.067	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.032	0.022	17.104	0.034	0.034	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.088	-0.035	20.756	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.013	-0.021	24.292	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.010	0.001	19.811	0.011	0.011	0.000	0.000	0.000	0.000
24	B	26	GLN	0	-0.013	-0.010	17.892	0.072	0.072	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.007	-0.005	15.884	-0.011	-0.011	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.009	-0.012	10.987	0.036	0.036	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.977	0.998	9.397	-1.896	-1.896	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.007	-0.004	6.396	0.203	0.203	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.072	0.041	2.273	-2.861	-0.763	3.349	-1.224	-4.223	0.005
30	B	32	PHE	0	-0.010	-0.002	4.398	-1.097	-0.848	-0.001	-0.018	-0.231	0.000
31	B	33	ASP	-1	-0.683	-0.804	2.025	-14.083	-15.929	13.851	-4.387	-7.618	-0.050
32	B	34	THR	0	-0.026	-0.015	4.298	0.060	0.264	0.000	-0.042	-0.161	0.000
33	B	35	GLY	0	0.017	0.009	2.349	1.828	2.276	1.215	-0.828	-0.834	0.001
34	B	36	SER	0	-0.110	-0.080	3.123	3.506	4.386	0.095	0.085	-1.060	0.003
35	B	37	SER	0	0.021	-0.020	4.886	-0.581	-0.534	-0.001	-0.002	-0.045	0.000
36	B	38	ASN	0	-0.012	-0.002	7.601	0.105	0.105	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.026	0.020	7.270	-0.109	-0.109	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.041	-0.027	4.483	-0.217	0.092	-0.001	-0.016	-0.293	0.000
39	B	41	VAL	0	0.056	0.031	8.237	0.106	0.106	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.066	0.033	10.032	-0.125	-0.125	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.015	-0.003	12.763	-0.063	-0.063	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.035	0.016	16.433	0.037	0.037	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.909	0.947	19.484	-0.284	-0.284	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.020	0.008	10.117	0.045	0.045	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.002	0.003	16.940	0.023	0.023	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.914	0.942	16.943	-0.496	-0.496	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.015	0.001	17.506	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.007	0.012	12.471	-0.010	-0.010	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.021	-0.004	11.598	0.019	0.019	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.030	0.001	8.642	0.030	0.030	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.062	-0.023	13.190	-0.045	-0.045	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.037	-0.026	10.752	-0.095	-0.095	0.000	0.000	0.000	0.000
53	B	56	HIS	0	-0.001	0.021	6.743	-0.129	-0.129	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.891	0.965	11.910	-0.958	-0.958	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.052	-0.038	13.845	0.025	0.025	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.056	-0.027	15.434	-0.044	-0.044	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.883	-0.955	17.103	0.337	0.337	0.000	0.000	0.000	0.000
58	B	61	ALA	0	0.006	0.001	20.857	-0.018	-0.018	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.068	-0.039	22.016	-0.034	-0.034	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.901	-0.928	23.606	0.310	0.310	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.076	-0.045	22.243	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.030	-0.026	24.502	-0.021	-0.021	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.069	-0.047	22.910	-0.018	-0.018	0.000	0.000	0.000	0.000
64	B	67	TYR	0	0.013	0.030	20.752	-0.024	-0.024	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.824	0.908	22.836	-0.146	-0.146	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.019	0.018	22.498	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.023	0.002	20.348	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	71	GLY	0	-0.020	-0.006	20.800	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.020	-0.009	18.889	0.002	0.002	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.918	-0.954	17.706	0.143	0.143	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.060	-0.023	11.669	-0.039	-0.039	0.000	0.000	0.000	0.000
72	B	75	THR	0	-0.028	-0.013	11.047	0.020	0.020	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.029	-0.003	6.913	-0.066	-0.066	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.966	0.980	6.585	-0.195	-0.195	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.038	0.025	2.551	-8.025	-1.384	2.539	-1.942	-7.238	0.007
76	B	79	SER	0	0.002	-0.014	2.111	-2.098	-0.683	2.342	-1.105	-2.652	0.001
77	B	80	THR	0	0.004	0.003	2.243	-8.331	-2.593	3.305	-2.314	-6.729	0.003
78	B	81	GLY	0	0.014	0.012	3.965	-0.643	-0.103	0.003	-0.068	-0.474	0.000
79	B	82	THR	0	-0.037	-0.012	4.634	-0.173	0.042	-0.001	-0.012	-0.202	0.000
80	B	83	VAL	0	0.020	0.016	6.219	0.032	0.032	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.018	-0.007	8.675	-0.111	-0.111	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.044	0.033	12.253	0.070	0.070	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.015	-0.008	14.945	-0.050	-0.050	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.015	0.002	14.524	0.024	0.024	0.000	0.000	0.000	0.000
85	B	88	SER	0	-0.067	-0.092	16.672	-0.012	-0.012	0.000	0.000	0.000	0.000
86	B	89	GLN	0	0.013	-0.001	17.551	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.689	-0.811	18.752	0.249	0.249	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.021	-0.014	19.281	-0.035	-0.035	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.031	0.013	13.413	0.039	0.039	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.048	-0.029	17.026	-0.041	-0.041	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.052	0.012	13.244	0.072	0.072	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.072	0.037	15.646	-0.048	-0.048	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.057	-0.033	16.981	-0.034	-0.034	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.014	0.029	18.548	-0.024	-0.024	0.000	0.000	0.000	0.000
95	B	98	THR	0	0.003	-0.007	19.197	0.037	0.037	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.005	0.014	17.032	-0.027	-0.027	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.025	-0.005	18.902	0.030	0.030	0.000	0.000	0.000	0.000
98	B	101	GLN	0	-0.006	-0.006	14.256	-0.059	-0.059	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.025	-0.005	16.779	0.047	0.047	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.024	-0.006	12.427	-0.057	-0.057	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.028	0.009	11.773	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.756	-0.824	12.224	0.405	0.405	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.033	-0.011	9.550	-0.056	-0.056	0.000	0.000	0.000	0.000
104	B	107	THR	0	0.016	-0.022	13.030	0.048	0.048	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.982	-0.985	12.688	0.291	0.291	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.006	-0.006	7.128	-0.074	-0.074	0.000	0.000	0.000	0.000
107	B	110	PRO	0	-0.006	0.000	7.219	0.000	0.000	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.018	-0.002	7.574	0.282	0.282	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.018	0.016	6.213	0.155	0.155	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.040	-0.007	2.070	-2.417	-1.372	3.536	-1.445	-3.136	0.002
111	B	114	PHE	0	0.039	-0.002	2.781	-3.739	-0.394	0.788	-1.288	-2.846	-0.013
112	B	115	MET	0	-0.016	0.005	4.803	-0.311	-0.169	-0.001	-0.010	-0.131	0.000
113	B	116	LEU	0	-0.068	-0.029	2.239	-0.840	-0.560	1.599	-0.410	-1.469	0.002
114	B	117	ALA	0	-0.018	0.011	2.381	-0.853	0.768	0.939	-0.771	-1.789	-0.002
115	B	118	GLU	-1	-0.893	-0.941	3.164	2.388	2.218	0.075	0.542	-0.447	-0.001
116	B	119	PHE	0	-0.112	-0.044	2.466	-5.443	-1.159	1.453	-1.110	-4.627	0.003
117	B	120	ASP	-1	-0.806	-0.925	6.813	1.577	1.577	0.000	0.000	0.000	0.000
118	B	121	GLY	0	0.004	-0.019	6.513	-0.067	-0.067	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.049	-0.010	2.241	-0.624	-0.178	2.226	-0.447	-2.225	-0.002
120	B	123	VAL	0	0.006	0.001	4.643	-0.049	0.062	-0.001	-0.011	-0.099	0.000
121	B	124	GLY	0	0.003	0.014	6.284	-0.395	-0.395	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.072	-0.047	6.775	0.523	0.523	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.023	0.012	7.444	0.005	0.005	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.042	-0.005	8.384	0.328	0.328	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.061	0.027	11.357	0.022	0.022	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.927	-0.970	13.828	-0.461	-0.461	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.057	-0.019	9.389	0.119	0.119	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.004	0.015	10.281	0.080	0.080	0.000	0.000	0.000	0.000
129	B	132	ILE	0	-0.025	-0.017	10.490	0.029	0.029	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.003	-0.016	13.057	0.002	0.002	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.892	0.945	15.934	0.130	0.130	0.000	0.000	0.000	0.000
132	B	135	VAL	0	0.008	0.019	14.134	0.006	0.006	0.000	0.000	0.000	0.000
133	B	136	THR	0	-0.004	-0.005	14.894	-0.049	-0.049	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.063	0.039	11.869	0.059	0.059	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.051	0.018	11.752	0.038	0.038	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.018	0.000	13.425	0.043	0.043	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.852	-0.926	15.111	-0.438	-0.438	0.000	0.000	0.000	0.000
138	B	141	ASN	0	0.007	-0.016	17.321	0.043	0.043	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.041	-0.019	15.762	0.041	0.041	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.016	-0.006	17.677	0.023	0.023	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.062	-0.037	20.880	0.027	0.027	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.100	-0.056	22.203	0.015	0.015	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.022	0.006	24.446	0.017	0.017	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.031	-0.021	23.058	0.013	0.013	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.053	-0.022	18.748	0.017	0.017	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.927	0.964	23.027	0.044	0.044	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.883	-0.940	21.832	-0.156	-0.156	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.903	-0.937	19.724	-0.258	-0.258	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.036	-0.022	17.108	-0.066	-0.066	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.018	-0.012	10.315	0.090	0.090	0.000	0.000	0.000	0.000
151	B	154	SER	0	-0.005	-0.028	13.011	-0.136	-0.136	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.013	-0.015	5.555	0.000	0.000	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.021	0.015	9.758	0.080	0.080	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.032	-0.046	2.823	-0.679	0.639	0.276	-0.554	-1.040	-0.003
155	B	158	ASN	0	0.014	0.015	8.021	0.024	0.024	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.925	0.946	8.899	-0.496	-0.496	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.905	-0.950	10.336	1.520	1.520	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.059	-0.037	11.982	-0.166	-0.166	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.899	-0.942	15.722	0.931	0.931	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.104	-0.053	18.140	-0.080	-0.080	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.017	-0.017	17.513	-0.089	-0.089	0.000	0.000	0.000	0.000
162	B	165	GLN	0	-0.015	0.009	17.068	0.135	0.135	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.006	0.006	14.692	-0.053	-0.053	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.016	-0.004	12.691	0.097	0.097	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.060	0.019	9.570	0.008	0.008	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.056	0.004	8.158	0.017	0.017	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.070	-0.033	9.222	0.024	0.024	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.040	0.048	8.686	-0.132	-0.132	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.034	-0.014	10.544	0.147	0.147	0.000	0.000	0.000	0.000
170	B	173	LEU	0	0.000	-0.013	12.785	-0.102	-0.102	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.011	-0.008	15.790	0.079	0.079	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.027	-0.030	17.593	0.035	0.035	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.067	0.052	16.603	-0.057	-0.057	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.834	-0.913	16.413	0.172	0.172	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.016	-0.020	17.825	0.017	0.017	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.073	-0.034	19.121	0.032	0.032	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.015	-0.002	14.729	0.033	0.033	0.000	0.000	0.000	0.000
178	B	181	TYR	0	-0.003	0.022	16.017	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.950	-0.968	18.396	0.179	0.179	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.046	-0.024	21.719	-0.017	-0.017	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.026	-0.026	23.366	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.026	0.019	16.830	0.005	0.005	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.026	-0.009	20.956	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.057	-0.054	19.320	0.000	0.000	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.049	-0.010	17.140	0.043	0.043	0.000	0.000	0.000	0.000
186	B	189	ASN	0	0.001	-0.011	17.637	-0.063	-0.063	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.038	-0.014	13.157	-0.007	-0.007	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.044	-0.011	14.731	0.075	0.075	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.939	0.963	14.382	0.697	0.697	0.000	0.000	0.000	0.000
190	B	193	THR	0	-0.012	0.000	15.366	-0.081	-0.081	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.039	0.013	13.743	0.043	0.043	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.017	-0.025	9.106	-0.057	-0.057	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.008	0.011	7.830	0.330	0.330	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.072	-0.038	9.246	-0.186	-0.186	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.022	0.007	11.299	0.152	0.152	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.023	-0.019	14.402	0.008	0.008	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.032	-0.003	12.467	0.063	0.063	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.891	0.929	17.689	0.211	0.211	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.058	0.032	18.529	0.009	0.009	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.022	-0.018	13.896	0.030	0.030	0.000	0.000	0.000	0.000
201	B	204	SER	0	-0.002	-0.003	17.224	-0.034	-0.034	0.000	0.000	0.000	0.000
202	B	205	VAL	0	-0.003	0.009	16.681	0.058	0.058	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.014	0.003	19.369	-0.030	-0.030	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.047	-0.017	22.589	0.002	0.002	0.000	0.000	0.000	0.000
205	B	208	SER	0	0.027	-0.012	22.573	-0.022	-0.022	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.033	-0.011	20.656	0.019	0.019	0.000	0.000	0.000	0.000
207	B	210	LEU	0	0.042	0.032	17.744	-0.027	-0.027	0.000	0.000	0.000	0.000
208	B	211	LEU	0	-0.014	-0.014	13.797	-0.062	-0.062	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.106	-0.046	14.787	0.015	0.015	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.860	-0.925	17.816	-0.290	-0.290	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.980	-0.991	21.281	-0.340	-0.340	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.040	-0.002	19.828	-0.015	-0.015	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.008	-0.003	12.908	0.041	0.041	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.049	0.015	11.360	0.028	0.028	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.003	0.002	4.643	0.026	0.130	-0.001	-0.002	-0.101	0.000
216	B	220	VAL	0	-0.001	0.004	8.213	0.424	0.424	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.827	-0.914	1.973	-29.190	-28.693	7.389	-3.666	-4.220	-0.055
218	B	222	THR	0	0.017	-0.016	4.685	0.466	0.765	-0.001	-0.045	-0.254	0.000
219	B	223	GLY	0	0.050	0.045	2.455	-3.764	-1.015	2.724	-2.088	-3.386	-0.011
220	B	224	ALA	0	-0.059	-0.008	2.328	-13.918	-6.498	6.880	-4.496	-9.804	-0.028
221	B	225	SER	0	0.016	-0.035	1.971	-5.271	-4.935	9.081	-2.785	-6.632	0.006
222	B	226	TYR	0	-0.020	-0.016	2.134	-14.023	-10.599	9.007	-2.915	-9.515	0.017
223	B	227	ILE	0	-0.015	0.013	3.709	-1.301	-0.967	0.005	0.121	-0.459	0.001
224	B	228	SER	0	-0.036	-0.033	2.854	-1.650	-0.758	0.095	-0.244	-0.743	0.000
225	B	229	GLY	0	0.079	0.033	4.987	-0.173	-0.083	-0.001	-0.008	-0.080	0.000
226	B	230	SER	0	0.034	0.023	6.217	-0.873	-0.873	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.008	-0.038	7.773	-0.159	-0.159	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.014	0.008	8.759	0.133	0.133	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.022	-0.010	10.527	0.199	0.199	0.000	0.000	0.000	0.000
230	B	234	ILE	0	-0.023	-0.010	6.476	0.200	0.200	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.958	-0.975	9.758	-1.191	-1.191	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.976	0.997	11.896	0.590	0.590	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.012	-0.008	10.933	0.106	0.106	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.041	-0.030	8.947	0.163	0.163	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.942	-0.962	13.339	-0.406	-0.406	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.045	-0.018	16.528	0.065	0.065	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.054	-0.024	13.720	0.058	0.058	0.000	0.000	0.000	0.000
238	B	242	GLY	0	0.028	0.031	17.461	0.047	0.047	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.042	-0.005	13.131	0.014	0.014	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.936	0.958	13.431	0.489	0.489	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.920	0.961	5.545	3.785	3.785	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.873	0.925	10.402	0.482	0.482	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.005	0.003	10.287	0.095	0.095	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.012	0.003	5.739	-0.008	-0.008	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.810	-0.899	4.845	-3.514	-3.358	-0.001	-0.009	-0.147	0.000
246	B	250	TYR	0	-0.013	-0.008	6.824	0.098	0.098	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.057	-0.034	9.542	0.253	0.253	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.105	0.054	12.736	-0.080	-0.080	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.921	0.960	16.394	0.066	0.066	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.039	-0.001	14.772	0.056	0.056	0.000	0.000	0.000	0.000
251	B	255	ASN	0	0.010	-0.012	19.927	0.026	0.026	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.898	-0.953	21.494	-0.017	-0.017	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.028	0.059	19.433	-0.013	-0.013	0.000	0.000	0.000	0.000
254	B	258	PRO	0	-0.007	-0.027	20.299	0.013	0.013	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.110	-0.066	22.519	-0.026	-0.026	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.032	-0.002	16.858	-0.032	-0.032	0.000	0.000	0.000	0.000
257	B	261	PRO	0	-0.002	0.011	19.260	0.034	0.034	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.846	-0.924	18.685	0.261	0.261	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.029	-0.017	13.709	-0.056	-0.056	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.055	-0.026	16.384	0.083	0.083	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.027	0.001	11.488	-0.029	-0.029	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.045	0.016	16.358	-0.022	-0.022	0.000	0.000	0.000	0.000
263	B	267	LEU	0	0.019	0.010	14.814	-0.066	-0.066	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.020	-0.005	19.292	0.021	0.021	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.100	-0.050	21.803	0.016	0.016	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.931	0.978	21.995	0.094	0.094	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.850	-0.925	20.503	-0.075	-0.075	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.036	-0.012	16.447	0.006	0.006	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.052	0.024	16.836	0.022	0.022	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.043	-0.002	11.647	0.037	0.037	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.029	0.009	16.100	-0.063	-0.063	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.033	0.007	16.271	0.125	0.125	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.005	-0.014	16.276	0.093	0.093	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.806	-0.882	14.240	0.711	0.711	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.024	-0.031	11.370	0.277	0.277	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.059	-0.011	11.853	0.090	0.090	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.061	0.036	8.556	0.066	0.066	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.058	-0.043	14.103	-0.218	-0.218	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.874	-0.933	15.111	0.998	0.998	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.096	-0.060	17.426	-0.096	-0.096	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.108	0.043	20.280	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	286	SER	0	-0.020	0.003	22.474	-0.056	-0.056	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.045	0.005	22.609	-0.005	-0.005	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.876	0.928	23.942	-0.140	-0.140	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.954	0.985	19.253	-0.284	-0.284	0.000	0.000	0.000	0.000
286	B	290	LEU	0	-0.008	0.002	15.444	-0.016	-0.016	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.035	0.012	9.422	-0.105	-0.105	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.053	0.022	10.330	0.130	0.130	0.000	0.000	0.000	0.000
289	B	294	ALA	0	-0.006	0.012	7.980	-0.004	-0.004	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.005	-0.011	6.673	1.242	1.242	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.032	-0.005	2.663	-5.435	-2.356	2.224	-1.119	-4.184	0.004
292	B	297	ALA	0	0.004	0.005	3.907	-0.017	0.723	0.005	-0.161	-0.584	0.000
293	B	298	MET	0	0.000	-0.024	2.025	-8.903	-10.878	16.390	-3.641	-10.774	-0.024
294	B	299	ASP	-1	-0.837	-0.882	3.986	-1.422	-1.192	0.003	-0.056	-0.177	0.000
295	B	300	ILE	0	-0.021	-0.007	5.513	0.178	0.178	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.034	0.009	8.025	0.076	0.076	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.002	0.022	11.145	0.046	0.046	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.037	-0.040	12.375	0.057	0.057	0.000	0.000	0.000	0.000
299	B	304	THR	0	0.009	0.001	7.613	0.010	0.010	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.028	0.030	10.908	-0.089	-0.089	0.000	0.000	0.000	0.000
301	B	306	PRO	0	0.001	-0.021	11.574	0.091	0.091	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.075	-0.049	8.933	0.120	0.120	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.037	0.024	8.353	-0.215	-0.215	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.018	0.009	5.048	-0.526	-0.418	-0.001	-0.005	-0.102	0.000
305	B	310	LEU	0	-0.018	-0.011	6.388	1.667	1.667	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.088	0.047	4.971	-1.541	-1.417	-0.001	-0.011	-0.113	0.000
307	B	312	ALA	0	0.008	-0.017	3.483	-0.754	-0.483	0.008	-0.050	-0.229	0.000
308	B	313	THR	0	-0.058	-0.034	5.579	-0.185	-0.185	0.000	0.000	0.000	0.000
309	B	314	PHE	0	-0.006	-0.006	8.377	-0.543	-0.543	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.004	-0.004	6.002	-0.301	-0.301	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.867	0.944	6.451	-2.596	-2.596	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.742	0.892	10.046	-0.530	-0.530	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.034	-0.028	12.681	-0.094	-0.094	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.113	0.074	12.340	-0.125	-0.125	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.029	-0.032	10.889	-0.032	-0.032	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.818	-0.886	12.783	-0.339	-0.339	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.006	-0.009	9.431	-0.042	-0.042	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.741	-0.873	14.113	-0.305	-0.305	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.960	0.962	14.278	0.522	0.522	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.922	0.985	17.051	0.266	0.266	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.105	-0.077	20.278	0.041	0.041	0.000	0.000	0.000	0.000
322	B	327	ASN	0	-0.008	0.013	16.986	-0.050	-0.050	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.894	0.949	17.142	0.317	0.317	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.035	0.019	11.570	-0.067	-0.067	0.000	0.000	0.000	0.000
325	B	330	GLY	0	-0.012	-0.001	15.775	0.083	0.083	0.000	0.000	0.000	0.000
326	B	331	PHE	0	0.007	0.003	12.652	-0.044	-0.044	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.020	-0.003	16.513	0.019	0.019	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.026	-0.013	16.560	0.021	0.021	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.005	0.000	15.659	-0.025	-0.025	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.010	0.001	14.612	0.170	0.170	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:402:LIX )