FMO DATABASE

FMODB ID: P4L2N

Calculation Name: 2IL2-B-Xray38

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: 2019-02-14

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5239471.086582
FMO2-HF: Nuclear repulsion	5107849.103375
FMO2-HF: Total energy	-131621.983207
FMO2-MP2: Total energy	-132001.909566

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.
-372.025	-318.574	118.472	-54.602	-117.329	0.284

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.
-372.025	-318.574	118.472	-54.602	-117.329	-0.284

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 : 1 / q_Mulliken : 0.713 / q_NPA : 0.864

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	0.784	0.887	17.198	14.346	14.346	0.000	0.000	0.000	0.000
2	B	4	SER	0	0.040	0.027	14.619	-0.598	-0.598	0.000	0.000	0.000	0.000
3	B	5	VAL	0	0.026	0.014	10.599	0.518	0.518	0.000	0.000	0.000	0.000
4	B	6	ILE	0	0.019	0.009	10.964	-0.754	-0.754	0.000	0.000	0.000	0.000
5	B	7	LEU	0	-0.054	-0.021	5.222	-0.436	-0.436	0.000	0.000	0.000	0.000
6	B	8	THR	0	-0.025	-0.019	8.014	1.455	1.455	0.000	0.000	0.000	0.000
7	B	9	ASN	0	-0.022	-0.006	6.555	-1.928	-1.928	0.000	0.000	0.000	0.000
8	B	10	TYR	0	0.038	0.014	5.783	0.782	0.782	0.000	0.000	0.000	0.000
9	B	11	MET	0	0.050	0.011	6.896	-0.810	-0.810	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.781	-0.875	6.891	-17.023	-17.023	0.000	0.000	0.000	0.000
11	B	13	THR	0	-0.078	-0.041	3.977	-1.359	-0.813	0.001	-0.150	-0.397	0.000
12	B	14	GLN	0	0.043	0.031	2.310	-16.810	-11.126	6.596	-4.123	-8.157	-0.015
13	B	15	TYR	0	0.005	-0.003	2.084	-2.786	-2.281	5.063	-1.436	-4.133	0.011
14	B	16	TYR	0	0.025	0.007	2.913	-4.211	-2.991	0.236	-0.416	-1.041	-0.008
15	B	17	GLY	0	0.040	0.022	5.697	1.958	1.958	0.000	0.000	0.000	0.000
16	B	18	GLU	-1	-0.979	-0.975	9.100	-15.871	-15.871	0.000	0.000	0.000	0.000
17	B	19	ILE	0	-0.018	-0.002	10.645	-0.157	-0.157	0.000	0.000	0.000	0.000
18	B	20	GLY	0	-0.026	-0.007	13.539	0.330	0.330	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.003	-0.010	12.735	-0.275	-0.275	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.033	0.022	17.123	0.294	0.294	0.000	0.000	0.000	0.000
21	B	23	THR	0	-0.087	-0.034	20.776	0.087	0.087	0.000	0.000	0.000	0.000
22	B	24	PRO	0	0.016	-0.019	24.311	0.352	0.352	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.009	0.001	19.824	-0.219	-0.219	0.000	0.000	0.000	0.000
24	B	26	GLN	0	-0.012	-0.009	17.898	-0.185	-0.185	0.000	0.000	0.000	0.000
25	B	27	THR	0	-0.006	-0.004	15.890	-0.609	-0.609	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.009	-0.012	10.984	0.143	0.143	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.979	0.999	9.399	16.806	16.806	0.000	0.000	0.000	0.000
28	B	30	VAL	0	-0.006	-0.003	6.395	-1.134	-1.134	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.065	0.036	2.281	-1.804	0.405	3.271	-1.222	-4.259	0.003
30	B	32	PHE	0	0.003	0.006	4.411	-2.354	-2.097	-0.001	-0.016	-0.241	0.000
31	B	33	ASP	-1	-0.685	-0.781	1.607	-134.995	-142.542	30.025	-12.953	-9.524	-0.128
32	B	34	THR	0	-0.005	-0.003	4.280	0.557	0.816	0.000	-0.051	-0.208	0.000
33	B	35	GLY	0	0.013	0.006	2.199	8.160	8.591	1.459	-0.940	-0.949	-0.001
34	B	36	SER	0	-0.103	-0.075	2.966	8.334	9.874	0.104	-0.239	-1.405	-0.002
35	B	37	SER	0	0.031	-0.013	4.855	0.929	0.998	-0.001	-0.003	-0.066	0.000
36	B	38	ASN	0	-0.007	0.003	7.613	2.239	2.239	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.026	0.019	7.268	-3.176	-3.176	0.000	0.000	0.000	0.000
38	B	40	TRP	0	-0.042	-0.028	4.462	3.719	4.076	-0.001	-0.015	-0.341	0.000
39	B	41	VAL	0	0.056	0.031	8.251	-1.669	-1.669	0.000	0.000	0.000	0.000
40	B	42	PRO	0	0.064	0.032	10.020	0.527	0.527	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.015	-0.002	12.752	1.054	1.054	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.037	0.017	16.427	-0.034	-0.034	0.000	0.000	0.000	0.000
43	B	45	LYS	1	0.912	0.949	19.486	13.236	13.236	0.000	0.000	0.000	0.000
44	B	53	CYS	0	-0.024	0.005	10.117	-0.413	-0.413	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.004	0.005	16.941	0.444	0.444	0.000	0.000	0.000	0.000
46	B	48	ARG	1	0.915	0.942	16.943	12.737	12.737	0.000	0.000	0.000	0.000
47	B	49	LEU	0	-0.012	0.003	17.506	0.221	0.221	0.000	0.000	0.000	0.000
48	B	50	TYR	0	0.006	0.011	12.471	-0.021	-0.021	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.024	-0.003	11.598	0.051	0.051	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.026	-0.001	8.642	0.265	0.265	0.000	0.000	0.000	0.000
51	B	54	VAL	0	-0.058	-0.021	13.190	0.485	0.485	0.000	0.000	0.000	0.000
52	B	55	TYR	0	-0.034	-0.024	10.752	0.791	0.791	0.000	0.000	0.000	0.000
53	B	56	HIS	0	-0.004	0.018	6.744	-0.127	-0.127	0.000	0.000	0.000	0.000
54	B	57	LYS	1	0.895	0.967	11.910	15.550	15.550	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.053	-0.038	13.826	-0.785	-0.785	0.000	0.000	0.000	0.000
56	B	59	PHE	0	-0.056	-0.027	15.438	0.569	0.569	0.000	0.000	0.000	0.000
57	B	60	ASP	-1	-0.881	-0.954	17.101	-11.855	-11.855	0.000	0.000	0.000	0.000
58	B	61	ALA	0	0.005	0.001	20.857	0.245	0.245	0.000	0.000	0.000	0.000
59	B	62	SER	0	-0.066	-0.038	22.025	0.359	0.359	0.000	0.000	0.000	0.000
60	B	63	ASP	-1	-0.900	-0.927	23.609	-10.532	-10.532	0.000	0.000	0.000	0.000
61	B	64	SER	0	-0.078	-0.046	22.263	0.153	0.153	0.000	0.000	0.000	0.000
62	B	65	SER	0	-0.027	-0.024	24.516	0.155	0.155	0.000	0.000	0.000	0.000
63	B	66	SER	0	-0.068	-0.046	22.936	0.396	0.396	0.000	0.000	0.000	0.000
64	B	67	TYR	0	0.012	0.029	20.728	-0.034	-0.034	0.000	0.000	0.000	0.000
65	B	68	LYS	1	0.826	0.909	22.817	11.550	11.550	0.000	0.000	0.000	0.000
66	B	69	HIS	0	0.020	0.018	22.480	-0.446	-0.446	0.000	0.000	0.000	0.000
67	B	70	ASN	0	0.023	0.002	20.332	-0.290	-0.290	0.000	0.000	0.000	0.000
68	B	71	GLY	0	-0.019	-0.005	20.780	0.467	0.467	0.000	0.000	0.000	0.000
69	B	72	THR	0	-0.019	-0.008	18.876	0.087	0.087	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.916	-0.953	17.686	-14.768	-14.768	0.000	0.000	0.000	0.000
71	B	74	LEU	0	-0.060	-0.023	11.655	-0.359	-0.359	0.000	0.000	0.000	0.000
72	B	75	THR	0	-0.025	-0.012	11.046	0.299	0.299	0.000	0.000	0.000	0.000
73	B	76	LEU	0	-0.029	-0.003	6.897	-0.054	-0.054	0.000	0.000	0.000	0.000
74	B	77	ARG	1	0.974	0.985	6.585	24.082	24.082	0.000	0.000	0.000	0.000
75	B	78	TYR	0	0.021	0.013	2.552	-7.348	-1.158	2.500	-1.783	-6.907	-0.003
76	B	79	SER	0	0.007	-0.012	2.109	0.950	2.419	2.228	-1.068	-2.628	-0.001
77	B	80	THR	0	0.004	0.003	2.086	-4.729	0.701	3.610	-2.331	-6.710	-0.004
78	B	81	GLY	0	0.021	0.016	3.972	3.265	3.836	0.003	-0.071	-0.502	0.000
79	B	82	THR	0	-0.038	-0.013	4.630	-2.919	-2.726	-0.001	-0.013	-0.179	0.000
80	B	83	VAL	0	0.021	0.017	6.221	1.639	1.639	0.000	0.000	0.000	0.000
81	B	84	SER	0	0.020	-0.006	8.672	-0.183	-0.183	0.000	0.000	0.000	0.000
82	B	85	GLY	0	0.045	0.033	12.251	0.229	0.229	0.000	0.000	0.000	0.000
83	B	86	PHE	0	-0.012	-0.007	14.917	0.495	0.495	0.000	0.000	0.000	0.000
84	B	87	LEU	0	-0.017	0.000	14.509	-0.647	-0.647	0.000	0.000	0.000	0.000
85	B	88	SER	0	-0.065	-0.091	16.653	1.216	1.216	0.000	0.000	0.000	0.000
86	B	89	GLN	0	0.014	-0.001	17.535	-0.344	-0.344	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.689	-0.811	18.780	-12.473	-12.473	0.000	0.000	0.000	0.000
88	B	91	ILE	0	-0.019	-0.013	19.316	-0.427	-0.427	0.000	0.000	0.000	0.000
89	B	92	ILE	0	0.028	0.012	13.446	-0.161	-0.161	0.000	0.000	0.000	0.000
90	B	93	THR	0	-0.045	-0.028	17.059	0.484	0.484	0.000	0.000	0.000	0.000
91	B	94	VAL	0	0.047	0.009	13.243	-0.693	-0.693	0.000	0.000	0.000	0.000
92	B	95	GLY	0	0.071	0.037	15.646	0.417	0.417	0.000	0.000	0.000	0.000
93	B	96	GLY	0	-0.055	-0.032	16.980	0.475	0.475	0.000	0.000	0.000	0.000
94	B	97	ILE	0	0.015	0.030	18.548	0.590	0.590	0.000	0.000	0.000	0.000
95	B	98	THR	0	0.004	-0.007	19.234	-0.633	-0.633	0.000	0.000	0.000	0.000
96	B	99	VAL	0	0.004	0.014	17.079	0.490	0.490	0.000	0.000	0.000	0.000
97	B	100	THR	0	-0.022	-0.004	18.942	-0.345	-0.345	0.000	0.000	0.000	0.000
98	B	101	GLN	0	-0.009	-0.007	14.252	0.317	0.317	0.000	0.000	0.000	0.000
99	B	102	MET	0	-0.023	-0.004	16.770	0.599	0.599	0.000	0.000	0.000	0.000
100	B	103	PHE	0	-0.027	-0.007	12.411	-1.354	-1.354	0.000	0.000	0.000	0.000
101	B	104	GLY	0	0.027	0.009	11.755	1.213	1.213	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.754	-0.823	12.198	-15.646	-15.646	0.000	0.000	0.000	0.000
103	B	106	VAL	0	-0.037	-0.014	9.518	0.508	0.508	0.000	0.000	0.000	0.000
104	B	107	THR	0	0.020	-0.020	12.997	0.582	0.582	0.000	0.000	0.000	0.000
105	B	108	GLU	-1	-0.980	-0.984	12.689	-16.083	-16.083	0.000	0.000	0.000	0.000
106	B	109	MET	0	0.003	-0.008	7.129	-1.327	-1.327	0.000	0.000	0.000	0.000
107	B	110	PRO	0	-0.006	0.001	7.220	1.330	1.330	0.000	0.000	0.000	0.000
108	B	111	ALA	0	0.022	0.000	7.573	-1.065	-1.065	0.000	0.000	0.000	0.000
109	B	112	LEU	0	-0.014	0.018	6.213	-0.475	-0.475	0.000	0.000	0.000	0.000
110	B	113	PRO	0	0.031	-0.013	2.074	-1.642	-0.566	3.478	-1.403	-3.151	0.001
111	B	114	PHE	0	0.032	-0.006	2.781	-4.809	-1.403	0.774	-1.336	-2.844	-0.014
112	B	115	MET	0	-0.008	0.010	4.803	0.768	0.886	-0.001	-0.010	-0.108	0.000
113	B	116	LEU	0	-0.065	-0.027	2.239	0.435	0.698	1.601	-0.408	-1.457	0.002
114	B	117	ALA	0	-0.026	0.007	2.381	-1.696	-0.047	0.930	-0.772	-1.807	-0.002
115	B	118	GLU	-1	-0.886	-0.938	3.164	-16.081	-16.250	0.077	0.528	-0.437	-0.001
116	B	119	PHE	0	-0.116	-0.046	2.473	-4.682	-0.409	1.457	-1.115	-4.615	0.001
117	B	120	ASP	-1	-0.801	-0.922	6.813	-19.418	-19.418	0.000	0.000	0.000	0.000
118	B	121	GLY	0	0.006	-0.017	6.504	-0.093	-0.093	0.000	0.000	0.000	0.000
119	B	122	VAL	0	-0.062	-0.020	2.245	-4.140	-3.587	2.145	-0.492	-2.206	-0.006
120	B	123	VAL	0	0.017	0.008	4.671	3.934	4.088	-0.001	-0.011	-0.142	0.000
121	B	124	GLY	0	-0.006	0.008	6.064	-3.211	-3.211	0.000	0.000	0.000	0.000
122	B	125	MET	0	-0.063	-0.042	6.772	5.502	5.502	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.019	0.009	7.410	2.201	2.201	0.000	0.000	0.000	0.000
124	B	127	PHE	0	-0.037	-0.002	8.303	2.626	2.626	0.000	0.000	0.000	0.000
125	B	128	ILE	0	0.064	0.028	11.282	-1.415	-1.415	0.000	0.000	0.000	0.000
126	B	129	GLU	-1	-0.923	-0.967	13.716	-18.514	-18.514	0.000	0.000	0.000	0.000
127	B	130	GLN	0	-0.059	-0.020	9.301	0.277	0.277	0.000	0.000	0.000	0.000
128	B	131	ALA	0	-0.008	0.012	10.233	-2.171	-2.171	0.000	0.000	0.000	0.000
129	B	132	ILE	0	-0.026	-0.018	10.492	2.043	2.043	0.000	0.000	0.000	0.000
130	B	133	GLY	0	0.006	-0.015	13.060	0.375	0.375	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.895	0.946	15.850	16.285	16.285	0.000	0.000	0.000	0.000
132	B	135	VAL	0	0.009	0.020	14.132	1.064	1.064	0.000	0.000	0.000	0.000
133	B	136	THR	0	-0.002	-0.004	14.813	-1.052	-1.052	0.000	0.000	0.000	0.000
134	B	137	PRO	0	0.059	0.037	11.850	-0.033	-0.033	0.000	0.000	0.000	0.000
135	B	138	ILE	0	0.050	0.017	11.705	1.324	1.324	0.000	0.000	0.000	0.000
136	B	139	PHE	0	0.017	-0.001	13.406	1.208	1.208	0.000	0.000	0.000	0.000
137	B	140	ASP	-1	-0.852	-0.926	15.060	-17.944	-17.944	0.000	0.000	0.000	0.000
138	B	141	ASN	0	0.009	-0.016	17.323	1.857	1.857	0.000	0.000	0.000	0.000
139	B	142	ILE	0	-0.041	-0.019	15.714	0.837	0.837	0.000	0.000	0.000	0.000
140	B	143	ILE	0	-0.016	-0.006	17.613	0.673	0.673	0.000	0.000	0.000	0.000
141	B	144	SER	0	-0.061	-0.037	20.844	0.890	0.890	0.000	0.000	0.000	0.000
142	B	145	GLN	0	-0.099	-0.055	22.247	0.505	0.505	0.000	0.000	0.000	0.000
143	B	146	GLY	0	-0.020	0.007	24.404	0.505	0.505	0.000	0.000	0.000	0.000
144	B	147	VAL	0	-0.030	-0.020	23.044	0.398	0.398	0.000	0.000	0.000	0.000
145	B	148	LEU	0	-0.055	-0.023	18.709	0.101	0.101	0.000	0.000	0.000	0.000
146	B	149	LYS	1	0.930	0.965	23.026	11.009	11.009	0.000	0.000	0.000	0.000
147	B	150	GLU	-1	-0.882	-0.939	21.831	-11.531	-11.531	0.000	0.000	0.000	0.000
148	B	151	ASP	-1	-0.903	-0.937	19.648	-14.266	-14.266	0.000	0.000	0.000	0.000
149	B	152	VAL	0	-0.036	-0.022	17.032	-0.594	-0.594	0.000	0.000	0.000	0.000
150	B	153	PHE	0	-0.019	-0.014	10.258	0.273	0.273	0.000	0.000	0.000	0.000
151	B	154	SER	0	-0.003	-0.027	13.009	-0.732	-0.732	0.000	0.000	0.000	0.000
152	B	155	PHE	0	-0.018	-0.018	5.553	-0.416	-0.416	0.000	0.000	0.000	0.000
153	B	156	TYR	0	0.026	0.018	9.757	0.456	0.456	0.000	0.000	0.000	0.000
154	B	157	TYR	0	-0.034	-0.047	2.823	-1.190	0.142	0.276	-0.561	-1.048	-0.003
155	B	158	ASN	0	0.017	0.017	8.020	0.810	0.810	0.000	0.000	0.000	0.000
156	B	159	ARG	1	0.925	0.946	8.897	13.449	13.449	0.000	0.000	0.000	0.000
157	B	160	ASP	-1	-0.906	-0.951	10.334	-14.237	-14.237	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.057	-0.036	11.979	0.674	0.674	0.000	0.000	0.000	0.000
159	B	162	GLU	-1	-0.899	-0.942	15.719	-11.933	-11.933	0.000	0.000	0.000	0.000
160	B	163	ASN	0	-0.101	-0.052	18.137	0.557	0.557	0.000	0.000	0.000	0.000
161	B	164	SER	0	-0.016	-0.017	17.510	0.472	0.472	0.000	0.000	0.000	0.000
162	B	165	GLN	0	-0.014	0.009	17.064	-0.615	-0.615	0.000	0.000	0.000	0.000
163	B	166	SER	0	-0.004	0.007	14.678	0.149	0.149	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.017	-0.004	12.691	-0.323	-0.323	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.059	0.019	9.571	0.088	0.088	0.000	0.000	0.000	0.000
166	B	169	GLY	0	0.054	0.002	8.158	-0.929	-0.929	0.000	0.000	0.000	0.000
167	B	170	GLN	0	-0.068	-0.032	9.223	0.525	0.525	0.000	0.000	0.000	0.000
168	B	171	ILE	0	0.036	0.045	8.685	-0.544	-0.544	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.031	-0.013	10.543	1.240	1.240	0.000	0.000	0.000	0.000
170	B	173	LEU	0	-0.002	-0.015	12.784	-0.500	-0.500	0.000	0.000	0.000	0.000
171	B	174	GLY	0	0.012	-0.007	15.789	0.903	0.903	0.000	0.000	0.000	0.000
172	B	175	GLY	0	-0.025	-0.028	17.591	0.898	0.898	0.000	0.000	0.000	0.000
173	B	176	SER	0	0.065	0.051	16.602	-1.189	-1.189	0.000	0.000	0.000	0.000
174	B	177	ASP	-1	-0.833	-0.913	16.412	-12.276	-12.276	0.000	0.000	0.000	0.000
175	B	178	PRO	0	-0.014	-0.019	17.824	-0.197	-0.197	0.000	0.000	0.000	0.000
176	B	179	GLN	0	-0.071	-0.033	19.121	0.482	0.482	0.000	0.000	0.000	0.000
177	B	180	HIS	0	-0.016	-0.003	14.729	0.061	0.061	0.000	0.000	0.000	0.000
178	B	181	TYR	0	-0.005	0.021	16.016	-0.597	-0.597	0.000	0.000	0.000	0.000
179	B	182	GLU	-1	-0.948	-0.968	18.395	-10.557	-10.557	0.000	0.000	0.000	0.000
180	B	183	GLY	0	-0.045	-0.023	21.719	-0.224	-0.224	0.000	0.000	0.000	0.000
181	B	184	ASN	0	-0.025	-0.026	23.365	-0.186	-0.186	0.000	0.000	0.000	0.000
182	B	185	PHE	0	0.025	0.018	16.828	-0.044	-0.044	0.000	0.000	0.000	0.000
183	B	186	HIS	0	-0.023	-0.007	20.954	0.782	0.782	0.000	0.000	0.000	0.000
184	B	187	TYR	0	-0.058	-0.054	19.198	-0.309	-0.309	0.000	0.000	0.000	0.000
185	B	188	ILE	0	-0.048	-0.010	17.186	0.776	0.776	0.000	0.000	0.000	0.000
186	B	189	ASN	0	0.003	-0.010	17.677	-0.865	-0.865	0.000	0.000	0.000	0.000
187	B	190	LEU	0	-0.041	-0.015	13.147	-0.186	-0.186	0.000	0.000	0.000	0.000
188	B	191	ILE	0	-0.042	-0.011	14.640	1.006	1.006	0.000	0.000	0.000	0.000
189	B	192	LYS	1	0.942	0.965	14.247	19.901	19.901	0.000	0.000	0.000	0.000
190	B	193	THR	0	-0.011	0.000	15.274	-1.123	-1.123	0.000	0.000	0.000	0.000
191	B	194	GLY	0	0.040	0.013	13.610	0.427	0.427	0.000	0.000	0.000	0.000
192	B	195	VAL	0	-0.020	-0.027	8.981	-1.792	-1.792	0.000	0.000	0.000	0.000
193	B	196	TRP	0	0.009	0.011	7.705	3.104	3.104	0.000	0.000	0.000	0.000
194	B	197	GLN	0	-0.075	-0.040	9.242	-1.045	-1.045	0.000	0.000	0.000	0.000
195	B	198	ILE	0	0.024	0.009	11.253	1.705	1.705	0.000	0.000	0.000	0.000
196	B	199	GLN	0	-0.020	-0.018	14.359	-0.078	-0.078	0.000	0.000	0.000	0.000
197	B	200	MET	0	-0.034	-0.004	12.467	0.099	0.099	0.000	0.000	0.000	0.000
198	B	201	LYS	1	0.893	0.930	17.689	12.578	12.578	0.000	0.000	0.000	0.000
199	B	202	GLY	0	0.059	0.033	18.529	0.646	0.646	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.025	-0.020	13.897	-0.443	-0.443	0.000	0.000	0.000	0.000
201	B	204	SER	0	0.000	-0.003	17.224	0.381	0.381	0.000	0.000	0.000	0.000
202	B	205	VAL	0	-0.004	0.008	16.681	-0.418	-0.418	0.000	0.000	0.000	0.000
203	B	206	GLY	0	0.014	0.003	19.369	0.438	0.438	0.000	0.000	0.000	0.000
204	B	207	SER	0	-0.045	-0.016	22.589	-0.021	-0.021	0.000	0.000	0.000	0.000
205	B	208	SER	0	0.029	-0.011	22.574	0.348	0.348	0.000	0.000	0.000	0.000
206	B	209	THR	0	-0.033	-0.011	20.656	-0.294	-0.294	0.000	0.000	0.000	0.000
207	B	210	LEU	0	0.043	0.033	17.744	0.076	0.076	0.000	0.000	0.000	0.000
208	B	211	LEU	0	-0.015	-0.014	13.797	-0.212	-0.212	0.000	0.000	0.000	0.000
209	B	216	CYS	0	-0.107	-0.047	14.788	-0.392	-0.392	0.000	0.000	0.000	0.000
210	B	213	GLU	-1	-0.858	-0.924	17.816	-11.543	-11.543	0.000	0.000	0.000	0.000
211	B	214	ASP	-1	-0.977	-0.989	21.281	-11.367	-11.367	0.000	0.000	0.000	0.000
212	B	215	GLY	0	-0.040	-0.002	19.829	-0.119	-0.119	0.000	0.000	0.000	0.000
213	B	217	LEU	0	-0.008	-0.002	12.805	0.306	0.306	0.000	0.000	0.000	0.000
214	B	218	ALA	0	0.051	0.016	11.322	-0.403	-0.403	0.000	0.000	0.000	0.000
215	B	219	LEU	0	-0.008	0.000	4.520	0.939	1.035	-0.001	-0.003	-0.093	0.000
216	B	220	VAL	0	0.007	0.009	8.227	0.573	0.573	0.000	0.000	0.000	0.000
217	B	221	ASP	-1	-0.823	-0.915	2.013	-99.022	-95.878	6.157	-4.579	-4.721	-0.068
218	B	222	THR	0	0.030	-0.007	4.686	-0.704	-0.334	-0.001	-0.045	-0.323	0.000
219	B	223	GLY	0	0.033	0.034	2.457	0.107	2.386	2.719	-1.867	-3.132	-0.014
220	B	224	ALA	0	-0.076	-0.020	2.311	-21.387	-13.637	6.885	-4.712	-9.923	-0.030
221	B	225	SER	0	0.023	-0.031	1.968	-1.815	-1.516	9.156	-2.836	-6.619	0.005
222	B	226	TYR	0	-0.014	-0.013	2.133	-9.849	-6.530	9.046	-2.891	-9.473	0.015
223	B	227	ILE	0	-0.013	0.015	3.709	-2.831	-2.523	0.005	0.122	-0.434	0.001
224	B	228	SER	0	-0.040	-0.036	2.854	-1.676	-0.761	0.096	-0.244	-0.767	0.000
225	B	229	GLY	0	0.083	0.035	4.987	0.592	0.659	-0.001	-0.009	-0.059	0.000
226	B	230	SER	0	0.033	0.022	6.217	-1.768	-1.768	0.000	0.000	0.000	0.000
227	B	231	THR	0	0.008	-0.038	7.773	0.083	0.083	0.000	0.000	0.000	0.000
228	B	232	SER	0	0.017	0.010	8.759	0.404	0.404	0.000	0.000	0.000	0.000
229	B	233	SER	0	-0.021	-0.010	10.527	1.067	1.067	0.000	0.000	0.000	0.000
230	B	234	ILE	0	-0.025	-0.011	6.476	0.678	0.678	0.000	0.000	0.000	0.000
231	B	235	GLU	-1	-0.957	-0.975	9.758	-14.850	-14.850	0.000	0.000	0.000	0.000
232	B	236	LYS	1	0.978	0.998	11.896	12.993	12.993	0.000	0.000	0.000	0.000
233	B	237	LEU	0	-0.013	-0.009	10.933	0.534	0.534	0.000	0.000	0.000	0.000
234	B	238	MET	0	-0.042	-0.030	8.947	0.787	0.787	0.000	0.000	0.000	0.000
235	B	239	GLU	-1	-0.940	-0.961	13.339	-11.124	-11.124	0.000	0.000	0.000	0.000
236	B	240	ALA	0	-0.044	-0.017	16.528	0.526	0.526	0.000	0.000	0.000	0.000
237	B	241	LEU	0	-0.055	-0.025	13.720	0.367	0.367	0.000	0.000	0.000	0.000
238	B	242	GLY	0	0.030	0.032	17.461	0.340	0.340	0.000	0.000	0.000	0.000
239	B	243	ALA	0	-0.043	-0.006	13.130	0.107	0.107	0.000	0.000	0.000	0.000
240	B	244	LYS	1	0.937	0.958	13.431	13.073	13.073	0.000	0.000	0.000	0.000
241	B	245	LYS	1	0.919	0.960	5.546	21.325	21.325	0.000	0.000	0.000	0.000
242	B	246	ARG	1	0.874	0.926	10.402	15.154	15.154	0.000	0.000	0.000	0.000
243	B	247	LEU	0	-0.002	0.004	10.286	0.571	0.571	0.000	0.000	0.000	0.000
244	B	248	PHE	0	0.010	0.002	5.739	-0.047	-0.047	0.000	0.000	0.000	0.000
245	B	249	ASP	-1	-0.814	-0.902	4.845	-24.318	-24.147	-0.001	-0.009	-0.161	0.000
246	B	250	TYR	0	-0.013	-0.008	6.824	1.024	1.024	0.000	0.000	0.000	0.000
247	B	251	VAL	0	-0.057	-0.034	9.542	-0.025	-0.025	0.000	0.000	0.000	0.000
248	B	252	VAL	0	0.105	0.054	12.736	0.277	0.277	0.000	0.000	0.000	0.000
249	B	253	LYS	1	0.923	0.961	16.394	9.501	9.501	0.000	0.000	0.000	0.000
250	B	291	CYS	0	-0.040	-0.001	14.772	0.041	0.041	0.000	0.000	0.000	0.000
251	B	255	ASN	0	0.011	-0.011	19.927	-0.184	-0.184	0.000	0.000	0.000	0.000
252	B	256	GLU	-1	-0.897	-0.952	21.494	-9.820	-9.820	0.000	0.000	0.000	0.000
253	B	257	GLY	0	0.027	0.058	19.433	-0.074	-0.074	0.000	0.000	0.000	0.000
254	B	258	PRO	0	-0.007	-0.027	20.299	-0.167	-0.167	0.000	0.000	0.000	0.000
255	B	259	THR	0	-0.108	-0.065	22.519	0.224	0.224	0.000	0.000	0.000	0.000
256	B	260	LEU	0	-0.033	-0.002	16.858	0.077	0.077	0.000	0.000	0.000	0.000
257	B	261	PRO	0	-0.001	0.012	19.260	0.080	0.080	0.000	0.000	0.000	0.000
258	B	262	ASP	-1	-0.846	-0.924	18.685	-11.955	-11.955	0.000	0.000	0.000	0.000
259	B	263	ILE	0	-0.029	-0.017	13.709	0.029	0.029	0.000	0.000	0.000	0.000
260	B	264	SER	0	-0.054	-0.025	16.384	-0.238	-0.238	0.000	0.000	0.000	0.000
261	B	265	PHE	0	0.025	0.000	11.488	-0.250	-0.250	0.000	0.000	0.000	0.000
262	B	266	HIS	0	0.047	0.017	16.358	0.169	0.169	0.000	0.000	0.000	0.000
263	B	267	LEU	0	0.016	0.009	14.814	-0.368	-0.368	0.000	0.000	0.000	0.000
264	B	268	GLY	0	0.020	-0.005	19.292	0.373	0.373	0.000	0.000	0.000	0.000
265	B	269	GLY	0	-0.097	-0.049	21.837	0.358	0.358	0.000	0.000	0.000	0.000
266	B	270	LYS	1	0.933	0.979	21.995	11.879	11.879	0.000	0.000	0.000	0.000
267	B	271	GLU	-1	-0.849	-0.925	20.503	-12.851	-12.851	0.000	0.000	0.000	0.000
268	B	272	TYR	0	-0.037	-0.012	16.447	0.210	0.210	0.000	0.000	0.000	0.000
269	B	273	THR	0	0.053	0.025	16.836	-0.480	-0.480	0.000	0.000	0.000	0.000
270	B	274	LEU	0	-0.045	-0.004	11.647	-0.069	-0.069	0.000	0.000	0.000	0.000
271	B	275	THR	0	0.032	0.011	16.100	0.372	0.372	0.000	0.000	0.000	0.000
272	B	276	SER	0	0.033	0.007	16.271	-0.525	-0.525	0.000	0.000	0.000	0.000
273	B	277	ALA	0	-0.003	-0.012	16.276	-0.364	-0.364	0.000	0.000	0.000	0.000
274	B	278	ASP	-1	-0.808	-0.882	14.240	-14.021	-14.021	0.000	0.000	0.000	0.000
275	B	279	TYR	0	-0.027	-0.033	11.370	-0.876	-0.876	0.000	0.000	0.000	0.000
276	B	280	VAL	0	-0.058	-0.011	11.853	-0.486	-0.486	0.000	0.000	0.000	0.000
277	B	281	PHE	0	0.057	0.034	8.556	0.167	0.167	0.000	0.000	0.000	0.000
278	B	282	GLN	0	-0.056	-0.042	14.103	0.322	0.322	0.000	0.000	0.000	0.000
279	B	283	GLU	-1	-0.875	-0.934	15.111	-13.503	-13.503	0.000	0.000	0.000	0.000
280	B	284	SER	0	-0.094	-0.059	17.426	0.691	0.691	0.000	0.000	0.000	0.000
281	B	285	TYR	0	0.108	0.043	20.280	-0.218	-0.218	0.000	0.000	0.000	0.000
282	B	286	SER	0	-0.018	0.003	22.475	0.478	0.478	0.000	0.000	0.000	0.000
283	B	287	SER	0	0.045	0.005	22.609	-0.223	-0.223	0.000	0.000	0.000	0.000
284	B	288	LYS	1	0.878	0.930	23.942	8.581	8.581	0.000	0.000	0.000	0.000
285	B	289	LYS	1	0.954	0.985	19.253	10.455	10.455	0.000	0.000	0.000	0.000
286	B	290	LEU	0	-0.008	0.002	15.444	0.067	0.067	0.000	0.000	0.000	0.000
287	B	292	THR	0	0.034	0.012	9.422	0.352	0.352	0.000	0.000	0.000	0.000
288	B	293	LEU	0	0.055	0.023	10.330	0.441	0.441	0.000	0.000	0.000	0.000
289	B	294	ALA	0	-0.007	0.011	7.980	-0.931	-0.931	0.000	0.000	0.000	0.000
290	B	295	ILE	0	0.005	-0.011	6.673	0.071	0.071	0.000	0.000	0.000	0.000
291	B	296	HIS	0	-0.032	-0.006	2.664	-5.013	-1.947	2.222	-1.110	-4.179	0.003
292	B	297	ALA	0	0.008	0.008	3.907	-0.295	0.417	0.005	-0.161	-0.556	0.000
293	B	298	MET	0	-0.006	-0.029	2.025	-11.028	-12.793	16.348	-3.727	-10.855	-0.026
294	B	299	ASP	-1	-0.832	-0.879	3.986	-20.795	-20.586	0.003	-0.057	-0.155	0.000
295	B	300	ILE	0	-0.030	-0.012	5.508	-0.729	-0.729	0.000	0.000	0.000	0.000
296	B	301	PRO	0	0.036	0.010	8.025	1.995	1.995	0.000	0.000	0.000	0.000
297	B	302	PRO	0	0.005	0.024	11.148	-1.000	-1.000	0.000	0.000	0.000	0.000
298	B	303	PRO	0	-0.035	-0.039	12.153	-0.156	-0.156	0.000	0.000	0.000	0.000
299	B	304	THR	0	0.005	-0.001	7.431	1.515	1.515	0.000	0.000	0.000	0.000
300	B	305	GLY	0	0.026	0.029	10.712	-0.135	-0.135	0.000	0.000	0.000	0.000
301	B	306	PRO	0	0.006	-0.018	11.574	1.093	1.093	0.000	0.000	0.000	0.000
302	B	307	THR	0	-0.075	-0.049	8.804	1.165	1.165	0.000	0.000	0.000	0.000
303	B	308	TRP	0	0.041	0.026	8.354	-1.337	-1.337	0.000	0.000	0.000	0.000
304	B	309	ALA	0	-0.026	0.005	5.048	-1.601	-1.503	-0.001	-0.005	-0.093	0.000
305	B	310	LEU	0	-0.012	-0.007	6.388	2.722	2.722	0.000	0.000	0.000	0.000
306	B	311	GLY	0	0.079	0.042	4.971	-2.605	-2.491	-0.001	-0.010	-0.103	0.000
307	B	312	ALA	0	0.008	-0.017	3.486	2.418	2.679	0.008	-0.049	-0.221	0.000
308	B	313	THR	0	-0.055	-0.032	5.582	1.497	1.497	0.000	0.000	0.000	0.000
309	B	314	PHE	0	-0.003	-0.004	8.377	1.217	1.217	0.000	0.000	0.000	0.000
310	B	315	ILE	0	-0.006	-0.006	5.998	0.813	0.813	0.000	0.000	0.000	0.000
311	B	316	ARG	1	0.867	0.944	6.452	20.171	20.171	0.000	0.000	0.000	0.000
312	B	317	LYS	1	0.745	0.893	10.047	14.595	14.595	0.000	0.000	0.000	0.000
313	B	318	PHE	0	-0.032	-0.027	12.682	1.272	1.272	0.000	0.000	0.000	0.000
314	B	319	TYR	0	0.112	0.073	12.337	-1.460	-1.460	0.000	0.000	0.000	0.000
315	B	320	THR	0	-0.031	-0.033	10.887	0.146	0.146	0.000	0.000	0.000	0.000
316	B	321	GLU	-1	-0.816	-0.885	12.782	-15.346	-15.346	0.000	0.000	0.000	0.000
317	B	322	PHE	0	-0.010	-0.012	9.341	-0.037	-0.037	0.000	0.000	0.000	0.000
318	B	323	ASP	-1	-0.740	-0.872	14.015	-14.204	-14.204	0.000	0.000	0.000	0.000
319	B	324	ARG	1	0.958	0.961	14.175	18.005	18.005	0.000	0.000	0.000	0.000
320	B	325	ARG	1	0.925	0.987	16.946	12.503	12.503	0.000	0.000	0.000	0.000
321	B	326	ASN	0	-0.102	-0.075	20.163	0.927	0.927	0.000	0.000	0.000	0.000
322	B	327	ASN	0	-0.009	0.012	16.851	-0.672	-0.672	0.000	0.000	0.000	0.000
323	B	328	ARG	1	0.896	0.950	17.031	13.784	13.784	0.000	0.000	0.000	0.000
324	B	329	ILE	0	0.031	0.017	11.634	-0.696	-0.696	0.000	0.000	0.000	0.000
325	B	330	GLY	0	-0.009	0.000	15.676	0.945	0.945	0.000	0.000	0.000	0.000
326	B	331	PHE	0	0.004	0.002	12.650	-0.940	-0.940	0.000	0.000	0.000	0.000
327	B	332	ALA	0	0.022	-0.001	16.510	0.932	0.932	0.000	0.000	0.000	0.000
328	B	333	LEU	0	-0.025	-0.013	16.560	-0.740	-0.740	0.000	0.000	0.000	0.000
329	B	334	ALA	0	0.005	0.001	15.659	0.381	0.381	0.000	0.000	0.000	0.000
330	B	335	ARG	0	-0.010	0.001	14.612	-2.406	-2.406	0.000	0.000	0.000	0.000

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