FMO DATABASE

FMODB ID: JMN89

Calculation Name: 4GJA-A-Xray75

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-n-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

ligand 3-letter code: 0M3

PDB ID: 4GJA

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

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	330
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5216728.73215
FMO2-HF: Nuclear repulsion	5085931.822636
FMO2-HF: Total energy	-130796.909513
FMO2-MP2: Total energy	-131174.82718

3D Structure

Snapshot

Ligand structure

0M3

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.
-156.986	-129.976	106.724	-40.543	-93.193	0.030

Interactive mode: IFIE and PIEDA for fragment #330(A:1001:0M3 )

Summations of interaction energy for fragment #330(A:1001:0M3 )

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.
-156.986	-129.976	106.724	-40.543	-93.193	-0.03

Interaction energy analysis for fragmet #330(A:1001:0M3 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.017

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	3	SER	1	0.786	0.891	17.825	1.036	1.036	0.000	0.000	0.000	0.000
2	A	4	VAL	0	0.065	0.045	12.987	0.122	0.122	0.000	0.000	0.000	0.000
3	A	5	ILE	0	0.013	0.009	15.100	-0.135	-0.135	0.000	0.000	0.000	0.000
4	A	6	LEU	0	-0.042	-0.017	10.121	-0.047	-0.047	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.021	-0.010	11.618	0.253	0.253	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.043	-0.018	10.518	-0.607	-0.607	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.047	0.024	5.607	0.518	0.518	0.000	0.000	0.000	0.000
8	A	10	MET	0	0.022	0.003	7.243	-0.527	-0.527	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.820	-0.907	9.239	-2.198	-2.198	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.101	-0.049	4.584	-0.698	-0.574	-0.001	-0.006	-0.117	0.000
11	A	13	GLN	0	-0.007	0.008	2.462	-3.264	-1.631	1.690	-0.863	-2.461	-0.006
12	A	14	TYR	0	0.023	0.018	5.491	0.969	0.969	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.040	-0.043	7.165	-0.562	-0.562	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.056	0.025	9.140	0.266	0.266	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.990	-0.979	11.223	-0.887	-0.887	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.038	-0.021	11.323	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.012	0.007	14.346	0.056	0.056	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.023	-0.016	12.971	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.048	0.023	17.597	0.032	0.032	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.076	-0.018	21.048	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.038	-0.001	24.749	0.033	0.033	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.005	-0.005	20.501	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.023	0.021	18.462	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.016	0.000	16.714	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	PHE	0	-0.009	0.002	11.874	0.061	0.061	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.880	0.932	10.927	0.816	0.816	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.020	-0.025	7.432	0.276	0.276	0.000	0.000	0.000	0.000
28	A	30	VAL	0	0.054	0.036	2.539	-1.555	-0.495	0.902	-0.328	-1.633	0.000
29	A	31	PHE	0	-0.016	-0.010	4.823	0.042	0.166	-0.001	-0.009	-0.115	0.000
30	A	32	ASP	-1	-0.708	-0.824	2.670	-9.392	-8.111	5.926	-2.241	-4.966	-0.020
31	A	33	THR	0	-0.027	-0.016	4.825	0.712	0.848	-0.001	-0.016	-0.119	0.000
32	A	34	GLY	0	0.038	0.017	1.994	2.694	1.904	3.392	-1.319	-1.283	-0.005
33	A	35	SER	0	-0.078	-0.064	2.690	3.860	3.481	1.436	1.157	-2.213	-0.009
34	A	36	SER	0	0.046	0.001	4.479	-0.162	-0.018	0.001	-0.022	-0.123	0.000
35	A	37	ASN	0	-0.033	-0.021	7.280	0.312	0.312	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.028	0.027	6.697	-0.481	-0.481	0.000	0.000	0.000	0.000
37	A	39	TRP	0	-0.023	-0.022	3.605	-0.086	0.524	0.005	-0.123	-0.491	0.001
38	A	40	VAL	0	0.039	0.034	7.821	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.028	0.016	9.872	0.088	0.088	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.006	-0.009	12.028	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.020	-0.040	15.404	0.031	0.031	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.895	0.950	18.365	0.075	0.075	0.000	0.000	0.000	0.000
43	A	52	CYS	0	-0.074	-0.008	9.845	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.004	0.004	16.549	-0.044	-0.044	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.914	0.941	16.136	0.083	0.083	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.004	-0.002	17.281	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.059	-0.047	11.933	0.046	0.046	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.001	-0.014	11.313	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.079	0.035	7.896	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.048	-0.022	12.775	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.060	-0.033	11.327	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	55	HIS	0	-0.008	-0.006	6.666	0.116	0.116	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.781	0.875	11.315	0.698	0.698	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.044	-0.024	13.365	0.038	0.038	0.000	0.000	0.000	0.000
55	A	58	PHE	0	-0.013	-0.005	15.362	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.808	-0.879	17.065	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.010	-0.010	20.368	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.081	-0.051	22.025	0.000	0.000	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.911	-0.942	23.322	-0.180	-0.180	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.077	-0.068	22.009	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.042	-0.024	24.244	0.021	0.021	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.056	-0.041	22.745	0.009	0.009	0.000	0.000	0.000	0.000
63	A	66	TYR	0	-0.038	-0.017	18.958	0.010	0.010	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.820	0.898	21.819	0.215	0.215	0.000	0.000	0.000	0.000
65	A	68	HIS	0	0.029	0.043	19.773	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	69	ASN	0	0.824	0.879	19.120	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.027	0.037	20.871	0.026	0.026	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.027	-0.027	17.914	0.013	0.013	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.882	-0.927	16.761	0.214	0.214	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.053	-0.029	10.934	0.027	0.027	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.044	-0.028	8.810	0.018	0.018	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.038	-0.008	6.226	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.955	0.970	3.396	-0.510	0.013	0.010	-0.056	-0.477	0.000
74	A	77	TYR	0	0.026	0.013	2.135	-15.623	-8.390	11.523	-4.505	-14.252	0.007
75	A	78	SER	0	-0.025	-0.022	1.787	-23.701	-25.268	23.623	-8.677	-13.379	0.056
76	A	79	THR	0	0.019	0.008	2.412	-11.110	-6.863	2.367	-0.723	-5.891	0.012
77	A	80	GLY	0	0.037	0.013	4.510	-3.615	-3.301	0.000	-0.022	-0.292	0.000
78	A	81	THR	0	-0.095	-0.052	5.136	-0.159	-0.014	-0.001	-0.004	-0.140	0.000
79	A	82	VAL	0	0.020	0.026	5.484	-0.068	-0.068	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.043	-0.045	7.779	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.075	0.045	11.265	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	85	PHE	0	0.029	0.017	13.836	0.028	0.028	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.040	-0.014	13.515	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.042	-0.042	15.780	0.052	0.052	0.000	0.000	0.000	0.000
85	A	88	GLN	0	0.018	-0.005	16.618	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.699	-0.794	18.180	-0.254	-0.254	0.000	0.000	0.000	0.000
87	A	90	ILE	0	0.003	-0.004	19.040	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	91	ILE	0	0.007	0.002	13.816	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.039	-0.019	17.868	0.026	0.026	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.037	0.001	13.590	-0.072	-0.072	0.000	0.000	0.000	0.000
91	A	94	GLY	0	0.021	0.003	16.632	0.037	0.037	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.026	-0.009	17.826	0.015	0.015	0.000	0.000	0.000	0.000
93	A	96	ILE	0	-0.014	0.000	19.039	0.072	0.072	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.023	0.010	19.957	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.031	0.032	16.866	0.042	0.042	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.037	-0.009	19.398	0.003	0.003	0.000	0.000	0.000	0.000
97	A	100	GLN	0	-0.013	-0.014	13.670	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	101	MET	0	-0.024	-0.008	15.607	0.043	0.043	0.000	0.000	0.000	0.000
99	A	102	PHE	0	-0.017	-0.010	11.677	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.018	0.001	10.827	0.106	0.106	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.714	-0.827	11.373	-0.145	-0.145	0.000	0.000	0.000	0.000
102	A	105	VAL	0	-0.023	-0.006	8.336	0.055	0.055	0.000	0.000	0.000	0.000
103	A	106	THR	0	0.034	0.002	11.720	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.873	-0.897	12.312	0.404	0.404	0.000	0.000	0.000	0.000
105	A	108	MET	0	0.036	0.011	7.203	0.172	0.172	0.000	0.000	0.000	0.000
106	A	109	PRO	0	-0.010	0.006	7.637	-0.172	-0.172	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.026	0.002	7.226	0.043	0.043	0.000	0.000	0.000	0.000
108	A	111	LEU	0	-0.016	0.015	6.542	-0.206	-0.206	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.024	-0.007	2.895	-1.298	-0.152	0.163	-0.385	-0.924	0.003
110	A	113	PHE	0	0.051	-0.003	2.990	-4.108	-1.452	0.186	-0.827	-2.016	-0.003
111	A	114	MET	0	-0.032	-0.002	4.005	-0.317	-0.185	-0.001	0.003	-0.135	0.000
112	A	115	LEU	0	-0.052	-0.013	2.435	-0.687	0.094	0.478	-0.258	-1.000	0.001
113	A	116	ALA	0	-0.012	0.017	2.938	-3.179	-1.430	0.416	-0.616	-1.548	-0.001
114	A	117	GLU	-1	-0.744	-0.832	3.673	-0.998	-0.850	0.022	-0.013	-0.157	0.000
115	A	118	PHE	0	-0.075	-0.030	2.747	-5.270	-1.710	2.806	-1.209	-5.157	0.015
116	A	119	ASP	-1	-0.759	-0.877	7.158	-0.258	-0.258	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.009	-0.005	6.818	0.378	0.378	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.060	-0.015	2.159	-0.927	-1.057	3.848	-0.749	-2.970	0.004
119	A	122	VAL	0	0.008	-0.008	5.088	0.607	0.674	-0.001	-0.008	-0.058	0.000
120	A	123	GLY	0	0.007	0.013	6.600	-0.672	-0.672	0.000	0.000	0.000	0.000
121	A	124	MET	0	-0.036	-0.029	7.521	0.660	0.660	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.021	0.029	7.814	0.222	0.222	0.000	0.000	0.000	0.000
123	A	126	PHE	0	-0.013	-0.003	8.542	0.162	0.162	0.000	0.000	0.000	0.000
124	A	127	ILE	0	0.025	0.016	10.893	0.148	0.148	0.000	0.000	0.000	0.000
125	A	128	GLU	-1	-0.834	-0.921	12.907	0.558	0.558	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.044	-0.027	4.528	-1.657	-1.452	-0.001	-0.013	-0.192	0.000
127	A	130	ALA	0	-0.040	0.001	9.335	0.117	0.117	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.016	0.010	7.126	0.170	0.170	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.018	0.001	10.831	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.778	0.893	11.949	-1.076	-1.076	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.010	0.014	12.064	-0.042	-0.042	0.000	0.000	0.000	0.000
132	A	135	THR	0	0.030	0.010	13.603	0.038	0.038	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.020	0.027	11.581	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.055	0.029	11.806	0.077	0.077	0.000	0.000	0.000	0.000
135	A	138	PHE	0	0.023	0.011	13.441	0.063	0.063	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.739	-0.858	14.407	-0.182	-0.182	0.000	0.000	0.000	0.000
137	A	140	ASN	0	-0.017	-0.016	16.256	0.152	0.152	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.007	0.002	15.851	0.041	0.041	0.000	0.000	0.000	0.000
139	A	142	ILE	0	-0.023	-0.007	17.937	0.040	0.040	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.075	-0.047	20.787	0.067	0.067	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.073	-0.048	21.475	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.005	0.003	24.376	0.010	0.010	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.070	-0.028	22.229	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.018	-0.011	19.041	-0.061	-0.061	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.804	0.888	23.654	0.523	0.523	0.000	0.000	0.000	0.000
146	A	149	GLU	-1	-0.833	-0.914	22.818	-0.401	-0.401	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.824	-0.912	18.332	-0.317	-0.317	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.004	-0.008	17.888	0.034	0.034	0.000	0.000	0.000	0.000
149	A	152	PHE	0	-0.018	-0.012	10.698	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.012	-0.009	15.100	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	PHE	0	-0.007	-0.005	8.761	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	155	TYR	0	-0.068	-0.052	14.075	0.079	0.079	0.000	0.000	0.000	0.000
153	A	156	TYR	0	-0.017	-0.029	6.915	0.323	0.323	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.036	0.045	13.651	0.196	0.196	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.818	0.865	13.836	1.122	1.122	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.807	-0.903	12.263	-1.687	-1.687	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.048	-0.010	14.682	0.165	0.165	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.915	-0.964	17.557	-0.892	-0.892	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.110	-0.063	19.529	0.018	0.018	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.054	-0.025	20.727	0.082	0.082	0.000	0.000	0.000	0.000
161	A	164	GLN	0	-0.007	-0.018	19.798	0.048	0.048	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.004	0.005	18.728	0.050	0.050	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.009	0.006	17.921	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.059	0.032	14.701	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.067	0.008	13.595	-0.267	-0.267	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.092	-0.054	14.604	0.233	0.233	0.000	0.000	0.000	0.000
167	A	170	ILE	0	0.004	0.029	10.134	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.020	-0.015	14.644	0.196	0.196	0.000	0.000	0.000	0.000
169	A	172	LEU	0	0.032	0.008	14.691	-0.086	-0.086	0.000	0.000	0.000	0.000
170	A	173	GLY	0	-0.009	0.005	18.434	0.058	0.058	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.004	-0.017	20.794	0.071	0.071	0.000	0.000	0.000	0.000
172	A	175	SER	0	0.021	0.007	20.089	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.805	-0.894	21.016	-0.839	-0.839	0.000	0.000	0.000	0.000
174	A	177	PRO	0	0.014	-0.003	22.899	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	178	GLN	0	-0.044	-0.016	24.091	0.050	0.050	0.000	0.000	0.000	0.000
176	A	179	HIS	0	-0.050	-0.047	19.723	-0.027	-0.027	0.000	0.000	0.000	0.000
177	A	180	TYR	0	-0.016	0.009	20.748	-0.093	-0.093	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.855	-0.907	22.359	-0.542	-0.542	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.026	0.006	24.192	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.035	-0.025	25.949	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	184	PHE	0	0.026	0.000	18.518	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	185	HIS	0	-0.060	-0.020	21.405	0.100	0.100	0.000	0.000	0.000	0.000
183	A	186	TYR	0	-0.033	-0.040	19.122	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.032	-0.011	16.959	0.072	0.072	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.031	-0.025	17.366	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.039	-0.014	12.490	0.030	0.030	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.070	-0.020	12.847	-0.047	-0.047	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.822	0.906	7.947	-4.601	-4.601	0.000	0.000	0.000	0.000
189	A	192	THR	0	0.028	0.010	12.327	0.094	0.094	0.000	0.000	0.000	0.000
190	A	193	GLY	0	-0.013	-0.022	11.711	0.225	0.225	0.000	0.000	0.000	0.000
191	A	194	VAL	0	0.004	-0.012	6.236	0.551	0.551	0.000	0.000	0.000	0.000
192	A	195	TRP	0	-0.006	0.003	7.563	-0.112	-0.112	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.018	-0.015	7.634	-0.548	-0.548	0.000	0.000	0.000	0.000
194	A	197	ILE	0	0.021	0.012	10.427	-0.085	-0.085	0.000	0.000	0.000	0.000
195	A	198	GLN	0	0.018	-0.007	13.299	0.213	0.213	0.000	0.000	0.000	0.000
196	A	199	MET	0	-0.010	0.012	12.919	-0.311	-0.311	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.856	0.904	16.235	-0.152	-0.152	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.067	0.043	18.582	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	202	VAL	0	-0.024	-0.009	15.649	-0.052	-0.052	0.000	0.000	0.000	0.000
200	A	203	SER	0	-0.032	-0.028	19.079	0.036	0.036	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.041	0.014	21.300	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	205	GLY	0	0.013	0.016	23.722	0.044	0.044	0.000	0.000	0.000	0.000
203	A	206	SER	0	-0.059	-0.025	27.069	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	207	SER	0	-0.048	-0.024	26.408	0.038	0.038	0.000	0.000	0.000	0.000
205	A	208	THR	0	0.023	-0.009	22.997	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	209	LEU	0	-0.029	-0.003	21.104	0.021	0.021	0.000	0.000	0.000	0.000
207	A	210	LEU	0	-0.008	0.009	16.363	0.059	0.059	0.000	0.000	0.000	0.000
208	A	215	CYS	0	-0.121	-0.060	13.623	0.085	0.085	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.759	-0.885	17.770	0.460	0.460	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.948	-0.962	19.759	0.622	0.622	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.039	-0.003	18.515	0.006	0.006	0.000	0.000	0.000	0.000
212	A	216	LEU	0	0.016	0.002	10.063	-0.162	-0.162	0.000	0.000	0.000	0.000
213	A	217	ALA	0	0.033	0.021	9.672	0.209	0.209	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.023	-0.009	3.684	-0.588	0.357	0.057	-0.215	-0.787	0.001
215	A	219	VAL	0	0.012	0.002	7.664	-0.961	-0.961	0.000	0.000	0.000	0.000
216	A	220	ASP	-1	-0.789	-0.880	1.855	-34.261	-41.278	20.137	-6.487	-6.633	-0.066
217	A	221	THR	0	0.014	-0.024	4.653	-1.551	-1.389	-0.001	-0.013	-0.149	0.000
218	A	222	GLY	0	0.047	0.046	2.564	1.026	2.309	0.574	-0.562	-1.295	0.000
219	A	223	ALA	0	-0.038	0.000	1.931	-23.828	-22.056	10.909	-5.301	-7.380	-0.068
220	A	224	SER	0	-0.017	-0.035	3.508	2.446	3.477	0.019	-0.240	-0.810	-0.002
221	A	225	TYR	0	-0.031	-0.021	5.626	1.432	1.432	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.017	0.020	7.606	-0.574	-0.574	0.000	0.000	0.000	0.000
223	A	227	SER	0	-0.016	-0.020	6.729	0.558	0.558	0.000	0.000	0.000	0.000
224	A	228	GLY	0	0.090	0.038	8.903	0.297	0.297	0.000	0.000	0.000	0.000
225	A	229	SER	0	0.054	0.035	8.718	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	230	THR	0	0.026	-0.025	9.663	-0.338	-0.338	0.000	0.000	0.000	0.000
227	A	231	SER	0	-0.027	-0.032	11.554	-0.158	-0.158	0.000	0.000	0.000	0.000
228	A	232	SER	0	-0.067	-0.045	12.330	-0.137	-0.137	0.000	0.000	0.000	0.000
229	A	233	ILE	0	-0.038	-0.021	11.459	-0.165	-0.165	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.903	-0.927	14.546	0.441	0.441	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.865	0.917	17.259	-0.506	-0.506	0.000	0.000	0.000	0.000
232	A	236	LEU	0	0.000	0.009	15.598	-0.061	-0.061	0.000	0.000	0.000	0.000
233	A	237	MET	0	-0.041	-0.027	15.034	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.950	-0.973	19.605	0.159	0.159	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.017	-0.007	22.024	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	240	LEU	0	-0.006	0.002	19.040	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	241	GLY	0	-0.009	0.003	22.959	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	242	ALA	0	-0.023	0.009	19.218	0.004	0.004	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.814	0.886	20.110	0.099	0.099	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.857	0.923	14.139	-0.320	-0.320	0.000	0.000	0.000	0.000
241	A	245	ARG	1	0.784	0.870	13.302	0.576	0.576	0.000	0.000	0.000	0.000
242	A	246	LEU	0	0.000	0.003	15.350	0.057	0.057	0.000	0.000	0.000	0.000
243	A	247	PHE	0	-0.006	-0.012	11.160	0.111	0.111	0.000	0.000	0.000	0.000
244	A	248	ASP	-1	-0.717	-0.811	11.031	-0.422	-0.422	0.000	0.000	0.000	0.000
245	A	249	TYR	0	0.054	0.008	12.177	0.075	0.075	0.000	0.000	0.000	0.000
246	A	250	VAL	0	-0.025	-0.005	14.933	-0.151	-0.151	0.000	0.000	0.000	0.000
247	A	251	VAL	0	0.040	0.035	17.907	0.090	0.090	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.821	0.879	20.916	0.159	0.159	0.000	0.000	0.000	0.000
249	A	290	CYS	0	-0.030	0.021	17.496	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	254	ASN	0	-0.001	-0.012	22.824	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.788	-0.867	24.557	-0.213	-0.213	0.000	0.000	0.000	0.000
252	A	256	GLY	0	0.040	0.024	21.727	0.004	0.004	0.000	0.000	0.000	0.000
253	A	257	PRO	0	0.038	0.007	22.542	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	258	THR	0	-0.061	-0.022	24.305	0.003	0.003	0.000	0.000	0.000	0.000
255	A	259	LEU	0	-0.025	0.008	20.771	0.044	0.044	0.000	0.000	0.000	0.000
256	A	260	PRO	0	-0.008	0.000	24.250	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	261	ASP	-1	-0.840	-0.935	22.970	-0.537	-0.537	0.000	0.000	0.000	0.000
258	A	262	ILE	0	-0.030	-0.005	18.023	0.088	0.088	0.000	0.000	0.000	0.000
259	A	263	SER	0	-0.033	0.001	19.833	-0.148	-0.148	0.000	0.000	0.000	0.000
260	A	264	PHE	0	0.044	0.017	14.713	0.057	0.057	0.000	0.000	0.000	0.000
261	A	265	HIS	0	0.001	0.017	18.128	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	266	LEU	0	0.040	0.022	14.438	0.135	0.135	0.000	0.000	0.000	0.000
263	A	267	GLY	0	0.049	0.014	18.431	-0.083	-0.083	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.065	-0.047	20.495	0.064	0.064	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.824	0.940	21.009	0.540	0.540	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.732	-0.879	21.475	-0.174	-0.174	0.000	0.000	0.000	0.000
267	A	271	TYR	0	-0.053	-0.030	18.028	-0.084	-0.084	0.000	0.000	0.000	0.000
268	A	272	THR	0	0.002	-0.007	19.183	-0.036	-0.036	0.000	0.000	0.000	0.000
269	A	273	LEU	0	-0.073	-0.023	15.524	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	274	THR	0	0.057	0.006	20.078	0.093	0.093	0.000	0.000	0.000	0.000
271	A	275	SER	0	-0.004	-0.013	20.051	-0.113	-0.113	0.000	0.000	0.000	0.000
272	A	276	ALA	0	-0.004	-0.015	19.335	-0.079	-0.079	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.777	-0.843	17.267	-1.123	-1.123	0.000	0.000	0.000	0.000
274	A	278	TYR	0	-0.042	-0.043	14.702	-0.268	-0.268	0.000	0.000	0.000	0.000
275	A	279	VAL	0	-0.033	-0.001	15.038	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	280	PHE	0	0.030	0.018	9.341	0.015	0.015	0.000	0.000	0.000	0.000
277	A	281	GLN	0	0.006	-0.017	14.991	0.120	0.120	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.765	-0.873	15.387	-0.624	-0.624	0.000	0.000	0.000	0.000
279	A	283	SER	0	-0.047	-0.041	17.921	0.087	0.087	0.000	0.000	0.000	0.000
280	A	284	TYR	0	0.099	0.049	21.789	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	285	SER	0	-0.013	0.005	24.428	0.049	0.049	0.000	0.000	0.000	0.000
282	A	286	SER	0	0.027	0.007	25.292	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.885	0.930	26.840	0.195	0.195	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.839	0.901	17.920	0.578	0.578	0.000	0.000	0.000	0.000
285	A	289	LEU	0	-0.012	0.002	19.039	0.010	0.010	0.000	0.000	0.000	0.000
286	A	291	THR	0	0.025	0.000	11.690	0.102	0.102	0.000	0.000	0.000	0.000
287	A	292	LEU	0	0.013	0.013	14.710	-0.084	-0.084	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.007	0.011	10.831	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	294	ILE	0	0.014	-0.001	11.141	-0.371	-0.371	0.000	0.000	0.000	0.000
290	A	295	HIS	0	-0.043	-0.026	8.965	0.232	0.232	0.000	0.000	0.000	0.000
291	A	296	ALA	0	0.010	0.013	9.985	0.073	0.073	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.010	-0.013	2.855	-1.024	0.219	0.304	-0.236	-1.311	-0.002
293	A	298	ASP	-1	-0.826	-0.886	5.906	2.194	2.194	0.000	0.000	0.000	0.000
294	A	299	ILE	0	-0.021	0.003	2.298	-2.893	-0.425	3.157	-1.251	-4.372	0.012
295	A	300	PRO	0	0.027	0.016	2.595	-3.371	-1.726	3.263	-0.949	-3.959	0.006
296	A	301	PRO	0	0.007	0.019	5.075	2.809	3.051	-0.001	-0.006	-0.235	0.000
297	A	302	PRO	0	-0.009	-0.013	5.827	-0.146	-0.146	0.000	0.000	0.000	0.000
298	A	303	THR	0	0.017	-0.005	1.802	-13.495	-15.711	9.521	-3.435	-3.870	0.034
299	A	304	GLY	0	0.012	0.015	4.735	-2.817	-2.673	-0.001	-0.012	-0.132	0.000
300	A	305	PRO	0	-0.027	-0.034	6.829	-0.682	-0.682	0.000	0.000	0.000	0.000
301	A	306	THR	0	-0.056	-0.041	5.508	-0.389	-0.389	0.000	0.000	0.000	0.000
302	A	307	TRP	0	0.068	0.036	7.263	0.270	0.270	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.024	0.001	4.891	0.882	1.038	-0.001	-0.004	-0.151	0.000
304	A	309	LEU	0	-0.020	-0.016	7.050	-0.330	-0.330	0.000	0.000	0.000	0.000
305	A	310	GLY	0	0.083	0.046	7.040	-0.379	-0.379	0.000	0.000	0.000	0.000
306	A	311	ALA	0	-0.011	-0.020	7.497	1.389	1.389	0.000	0.000	0.000	0.000
307	A	312	THR	0	-0.060	-0.050	9.450	0.501	0.501	0.000	0.000	0.000	0.000
308	A	313	PHE	0	-0.011	-0.003	11.451	0.505	0.505	0.000	0.000	0.000	0.000
309	A	314	ILE	0	-0.009	-0.003	8.385	0.252	0.252	0.000	0.000	0.000	0.000
310	A	315	ARG	1	0.863	0.941	9.781	3.137	3.137	0.000	0.000	0.000	0.000
311	A	316	LYS	1	0.822	0.911	15.088	1.159	1.159	0.000	0.000	0.000	0.000
312	A	317	PHE	0	-0.036	-0.018	15.481	0.268	0.268	0.000	0.000	0.000	0.000
313	A	318	TYR	0	0.104	0.055	15.028	-0.182	-0.182	0.000	0.000	0.000	0.000
314	A	319	THR	0	-0.044	-0.027	11.834	0.105	0.105	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.766	-0.840	14.834	-0.704	-0.704	0.000	0.000	0.000	0.000
316	A	321	PHE	0	-0.004	-0.010	9.549	0.083	0.083	0.000	0.000	0.000	0.000
317	A	322	ASP	-1	-0.750	-0.843	14.727	-0.236	-0.236	0.000	0.000	0.000	0.000
318	A	323	ARG	1	0.810	0.880	13.083	0.157	0.157	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.891	0.937	16.760	0.211	0.211	0.000	0.000	0.000	0.000
320	A	325	ASN	0	-0.066	-0.057	20.277	0.109	0.109	0.000	0.000	0.000	0.000
321	A	326	ASN	0	-0.026	-0.001	16.979	0.124	0.124	0.000	0.000	0.000	0.000
322	A	327	ARG	1	0.762	0.869	17.009	0.464	0.464	0.000	0.000	0.000	0.000
323	A	328	ILE	0	0.044	0.031	11.087	-0.071	-0.071	0.000	0.000	0.000	0.000
324	A	329	GLY	0	-0.010	-0.015	15.386	0.171	0.171	0.000	0.000	0.000	0.000
325	A	330	PHE	0	0.022	0.016	12.827	-0.131	-0.131	0.000	0.000	0.000	0.000
326	A	331	ALA	0	-0.022	0.009	18.163	0.137	0.137	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.015	0.002	20.620	0.025	0.025	0.000	0.000	0.000	0.000
328	A	333	ALA	0	0.009	0.000	18.080	0.001	0.001	0.000	0.000	0.000	0.000
329	A	334	ARG	0	0.047	0.053	20.184	-0.441	-0.441	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #330(A:1001:0M3 )