FMO DATABASE

FMODB ID: P3KQL

Calculation Name: 2HU4-A-Xray43

Preferred Name:

Target Type:

Ligand Name: (3r,4r,5s)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid

ligand 3-letter code: G39

PDB ID: 2HU4

Chain ID: A

ChEMBL ID:

UniProt ID: Q6DPL2

Base Structure: X-ray

Registration Date: 2019-02-19

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:MMFF94x
Restraint	OptH
Protonation	MOE:AddH
Complement	No
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	378
LigandCharge
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-6799922.316049
FMO2-HF: Nuclear repulsion	6647896.847499
FMO2-HF: Total energy	-152025.46855
FMO2-MP2: Total energy	-152460.412034

3D Structure

Snapshot

Ligand structure

G39

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.
-306.987	-287.789	93.454	-47.580	-65.074	-0.017

Interactive mode: IFIE and PIEDA for fragment #378(:800:G39)

Summations of interaction energy for fragment #378(:800:G39)

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.
-306.987	-287.789	93.454	-47.58	-65.074	0.017

Interaction energy analysis for fragmet #378(:800:G39)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.053

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.	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	1	VAL	1	0.829	0.895	32.219	1.155	1.155	0.000	0.000	0.000	0.000
2	2	LYS	1	1.020	1.011	28.906	1.208	1.208	0.000	0.000	0.000	0.000
3	3	LEU	0	0.100	0.058	24.821	0.108	0.108	0.000	0.000	0.000	0.000
4	4	ALA	0	-0.030	0.011	27.974	-0.054	-0.054	0.000	0.000	0.000	0.000
5	5	GLY	0	0.043	0.007	27.095	-0.026	-0.026	0.000	0.000	0.000	0.000
6	6	ASN	0	-0.010	-0.013	27.951	-0.024	-0.024	0.000	0.000	0.000	0.000
7	7	SER	0	-0.002	0.037	30.422	0.063	0.063	0.000	0.000	0.000	0.000
8	8	SER	0	0.039	0.011	28.492	-0.048	-0.048	0.000	0.000	0.000	0.000
9	9	LEU	0	0.003	0.011	22.953	-0.026	-0.026	0.000	0.000	0.000	0.000
10	335	CYS	0	-0.144	-0.076	27.378	0.072	0.072	0.000	0.000	0.000	0.000
11	11	PRO	0	0.008	0.011	28.765	0.038	0.038	0.000	0.000	0.000	0.000
12	12	ILE	0	-0.054	-0.013	25.543	-0.044	-0.044	0.000	0.000	0.000	0.000
13	13	ASN	0	-0.048	-0.058	30.040	0.069	0.069	0.000	0.000	0.000	0.000
14	14	GLY	0	0.006	0.012	27.122	0.102	0.102	0.000	0.000	0.000	0.000
15	15	TRP	0	-0.009	-0.001	22.349	-0.162	-0.162	0.000	0.000	0.000	0.000
16	16	ALA	0	0.006	0.008	25.370	0.092	0.092	0.000	0.000	0.000	0.000
17	17	VAL	0	-0.010	-0.022	22.618	-0.079	-0.079	0.000	0.000	0.000	0.000
18	18	TYR	0	-0.053	-0.018	21.503	-0.043	-0.043	0.000	0.000	0.000	0.000
19	19	SER	0	-0.022	-0.015	19.694	-0.049	-0.049	0.000	0.000	0.000	0.000
20	20	LYS	1	0.867	0.918	19.248	-0.213	-0.213	0.000	0.000	0.000	0.000
21	21	ASP	-1	-0.745	-0.828	15.834	-1.481	-1.481	0.000	0.000	0.000	0.000
22	22	ASN	0	-0.042	-0.010	18.831	0.203	0.203	0.000	0.000	0.000	0.000
23	23	SER	0	0.062	0.027	14.403	0.232	0.232	0.000	0.000	0.000	0.000
24	24	ILE	0	0.051	0.035	12.990	-0.077	-0.077	0.000	0.000	0.000	0.000
25	25	ARG	1	0.868	0.946	17.357	-0.278	-0.278	0.000	0.000	0.000	0.000
26	26	ILE	0	-0.027	-0.013	20.677	0.022	0.022	0.000	0.000	0.000	0.000
27	27	GLY	0	0.011	-0.004	18.798	-0.021	-0.021	0.000	0.000	0.000	0.000
28	28	SER	0	-0.035	0.008	19.870	-0.013	-0.013	0.000	0.000	0.000	0.000
29	29	LYS	1	0.926	0.961	22.064	0.488	0.488	0.000	0.000	0.000	0.000
30	30	GLY	0	-0.018	-0.004	23.202	-0.048	-0.048	0.000	0.000	0.000	0.000
31	31	ASP	-1	-0.790	-0.874	21.253	-1.271	-1.271	0.000	0.000	0.000	0.000
32	32	VAL	0	-0.034	-0.024	15.928	-0.149	-0.149	0.000	0.000	0.000	0.000
33	33	PHE	0	-0.038	-0.033	13.371	-0.010	-0.010	0.000	0.000	0.000	0.000
34	34	VAL	0	0.005	0.026	10.265	0.120	0.120	0.000	0.000	0.000	0.000
35	35	ILE	0	-0.046	-0.066	8.696	-1.150	-1.150	0.000	0.000	0.000	0.000
36	36	ARG	1	0.818	0.891	2.289	-11.458	-6.984	0.920	-2.374	-3.019	0.022
37	37	GLU	-1	-0.785	-0.883	1.856	-68.179	-65.851	8.752	-6.075	-5.005	-0.085
38	38	PRO	0	-0.023	0.006	5.677	0.504	0.504	0.000	0.000	0.000	0.000
39	39	PHE	0	-0.003	-0.003	9.474	0.748	0.748	0.000	0.000	0.000	0.000
40	40	ILE	0	-0.022	0.005	12.101	-0.011	-0.011	0.000	0.000	0.000	0.000
41	41	SER	0	0.006	0.004	15.851	-0.081	-0.081	0.000	0.000	0.000	0.000
42	47	CYS	0	-0.091	-0.011	18.084	0.044	0.044	0.000	0.000	0.000	0.000
43	43	SER	0	-0.011	0.009	21.885	-0.001	-0.001	0.000	0.000	0.000	0.000
44	44	HIS	0	0.034	0.004	24.643	0.019	0.019	0.000	0.000	0.000	0.000
45	45	LEU	0	-0.033	-0.026	27.451	0.122	0.122	0.000	0.000	0.000	0.000
46	46	GLU	-1	-0.900	-0.949	23.577	-1.814	-1.814	0.000	0.000	0.000	0.000
47	48	ARG	1	0.857	0.928	18.739	2.855	2.855	0.000	0.000	0.000	0.000
48	49	THR	0	0.066	0.016	13.887	0.037	0.037	0.000	0.000	0.000	0.000
49	50	PHE	0	-0.024	-0.019	12.556	0.091	0.091	0.000	0.000	0.000	0.000
50	51	PHE	0	0.040	-0.002	9.475	0.006	0.006	0.000	0.000	0.000	0.000
51	52	LEU	0	-0.001	0.022	4.857	1.327	1.327	0.000	0.000	0.000	0.000
52	53	THR	0	0.017	0.000	7.764	-0.496	-0.496	0.000	0.000	0.000	0.000
53	54	GLN	0	-0.043	-0.043	6.270	-0.659	-0.659	0.000	0.000	0.000	0.000
54	55	GLY	0	-0.015	0.002	10.409	0.844	0.844	0.000	0.000	0.000	0.000
55	56	ALA	0	-0.021	-0.008	13.863	0.589	0.589	0.000	0.000	0.000	0.000
56	57	LEU	0	0.016	0.009	14.840	-0.397	-0.397	0.000	0.000	0.000	0.000
57	58	LEU	0	0.012	-0.006	14.101	0.112	0.112	0.000	0.000	0.000	0.000
58	59	ASN	0	0.028	-0.002	17.141	0.155	0.155	0.000	0.000	0.000	0.000
59	60	ASP	-1	-0.776	-0.869	18.826	-1.356	-1.356	0.000	0.000	0.000	0.000
60	61	LYS	1	1.006	0.994	18.717	0.866	0.866	0.000	0.000	0.000	0.000
61	62	HIS	0	-0.138	-0.074	17.004	0.077	0.077	0.000	0.000	0.000	0.000
62	63	SER	0	-0.028	-0.013	14.339	-0.480	-0.480	0.000	0.000	0.000	0.000
63	64	ASN	0	0.036	0.020	13.861	0.247	0.247	0.000	0.000	0.000	0.000
64	65	GLY	0	0.074	0.039	12.424	0.016	0.016	0.000	0.000	0.000	0.000
65	66	THR	0	-0.083	-0.053	9.569	-0.388	-0.388	0.000	0.000	0.000	0.000
66	67	VAL	0	-0.004	-0.029	6.815	-1.513	-1.513	0.000	0.000	0.000	0.000
67	68	LYS	1	0.903	0.952	5.981	3.935	3.935	0.000	0.000	0.000	0.000
68	69	ASP	-1	-0.764	-0.854	1.818	-53.447	-49.948	11.240	-7.550	-7.189	-0.092
69	70	ARG	1	0.834	0.921	1.870	-17.618	-20.475	12.269	-3.581	-5.832	0.041
70	71	SER	0	-0.077	-0.046	5.488	2.983	2.983	0.000	0.000	0.000	0.000
71	72	PRO	0	0.033	-0.008	8.943	-1.053	-1.053	0.000	0.000	0.000	0.000
72	73	HIS	0	0.023	0.015	11.470	0.101	0.101	0.000	0.000	0.000	0.000
73	74	ARG	1	0.751	0.908	3.594	26.932	27.180	0.001	-0.027	-0.221	0.000
74	75	THR	0	-0.019	-0.003	9.820	0.447	0.447	0.000	0.000	0.000	0.000
75	76	LEU	0	0.005	0.021	10.294	-0.559	-0.559	0.000	0.000	0.000	0.000
76	77	MET	0	-0.059	-0.030	11.761	1.114	1.114	0.000	0.000	0.000	0.000
77	78	SER	0	0.065	-0.004	13.757	-0.277	-0.277	0.000	0.000	0.000	0.000
78	79	CYS	0	-0.043	0.001	16.338	0.192	0.192	0.000	0.000	0.000	0.000
79	80	PRO	0	0.039	0.039	18.753	-0.193	-0.193	0.000	0.000	0.000	0.000
80	81	VAL	0	-0.004	-0.013	18.611	-0.009	-0.009	0.000	0.000	0.000	0.000
81	82	GLY	0	0.009	0.002	19.250	0.191	0.191	0.000	0.000	0.000	0.000
82	83	GLU	-1	-0.902	-0.943	20.508	-1.427	-1.427	0.000	0.000	0.000	0.000
83	84	ALA	0	-0.016	-0.007	18.025	-0.213	-0.213	0.000	0.000	0.000	0.000
84	85	PRO	0	0.027	0.025	13.869	0.055	0.055	0.000	0.000	0.000	0.000
85	86	SER	0	0.067	0.037	16.775	0.020	0.020	0.000	0.000	0.000	0.000
86	87	PRO	0	-0.022	-0.013	18.987	-0.193	-0.193	0.000	0.000	0.000	0.000
87	88	TYR	0	-0.125	-0.101	20.394	0.047	0.047	0.000	0.000	0.000	0.000
88	89	ASN	0	0.000	-0.006	20.126	-0.079	-0.079	0.000	0.000	0.000	0.000
89	90	SER	0	-0.045	-0.008	17.489	-0.206	-0.206	0.000	0.000	0.000	0.000
90	91	ARG	1	0.884	0.955	19.224	2.848	2.848	0.000	0.000	0.000	0.000
91	92	PHE	0	0.013	-0.009	15.641	-0.418	-0.418	0.000	0.000	0.000	0.000
92	93	GLU	-1	-0.807	-0.873	14.634	-3.563	-3.563	0.000	0.000	0.000	0.000
93	94	SER	0	-0.039	-0.037	12.582	0.555	0.555	0.000	0.000	0.000	0.000
94	95	VAL	0	0.034	0.037	11.248	-0.456	-0.456	0.000	0.000	0.000	0.000
95	96	ALA	0	-0.052	-0.040	7.616	0.328	0.328	0.000	0.000	0.000	0.000
96	97	TRP	0	-0.006	-0.005	2.452	-1.246	-0.402	1.588	-0.616	-1.816	-0.008
97	98	SER	0	0.000	-0.007	2.628	-8.790	-7.732	0.326	-0.511	-0.874	-0.003
98	99	ALA	0	-0.019	-0.022	4.304	4.663	4.765	0.000	-0.016	-0.086	0.000
99	100	SER	0	0.005	0.020	7.792	-0.451	-0.451	0.000	0.000	0.000	0.000
100	101	ALA	0	0.019	-0.005	10.882	0.330	0.330	0.000	0.000	0.000	0.000
101	149	CYS	0	-0.051	0.024	14.430	0.310	0.310	0.000	0.000	0.000	0.000
102	103	HIS	0	0.059	0.027	18.119	0.051	0.051	0.000	0.000	0.000	0.000
103	104	ASP	-1	-0.696	-0.824	21.756	-1.818	-1.818	0.000	0.000	0.000	0.000
104	105	GLY	0	0.015	0.005	24.240	0.181	0.181	0.000	0.000	0.000	0.000
105	106	THR	0	-0.136	-0.072	26.547	0.159	0.159	0.000	0.000	0.000	0.000
106	107	SER	0	-0.059	-0.053	24.298	-0.017	-0.017	0.000	0.000	0.000	0.000
107	108	TRP	0	0.037	0.017	18.567	-0.047	-0.047	0.000	0.000	0.000	0.000
108	109	LEU	0	0.004	0.006	16.577	0.114	0.114	0.000	0.000	0.000	0.000
109	110	THR	0	-0.040	-0.017	14.227	-0.209	-0.209	0.000	0.000	0.000	0.000
110	111	ILE	0	0.027	-0.007	10.052	0.435	0.435	0.000	0.000	0.000	0.000
111	112	GLY	0	0.012	0.004	9.229	-1.182	-1.182	0.000	0.000	0.000	0.000
112	113	ILE	0	-0.013	0.014	5.835	1.437	1.437	0.000	0.000	0.000	0.000
113	114	SER	0	0.034	0.022	7.151	-1.534	-1.534	0.000	0.000	0.000	0.000
114	115	GLY	0	0.012	0.011	8.447	0.663	0.663	0.000	0.000	0.000	0.000
115	116	PRO	0	0.012	-0.006	8.132	-0.485	-0.485	0.000	0.000	0.000	0.000
116	117	ASP	-1	-0.740	-0.884	6.240	-1.738	-1.738	0.000	0.000	0.000	0.000
117	118	ASN	0	-0.065	-0.017	8.061	-0.317	-0.317	0.000	0.000	0.000	0.000
118	119	GLY	0	0.037	0.005	10.466	0.230	0.230	0.000	0.000	0.000	0.000
119	120	ALA	0	-0.077	-0.001	7.489	-0.023	-0.023	0.000	0.000	0.000	0.000
120	121	VAL	0	0.020	-0.005	9.444	0.366	0.366	0.000	0.000	0.000	0.000
121	122	ALA	0	0.004	0.005	10.412	-0.595	-0.595	0.000	0.000	0.000	0.000
122	123	VAL	0	-0.025	-0.017	11.308	0.824	0.824	0.000	0.000	0.000	0.000
123	124	LEU	0	0.002	0.002	13.859	-0.457	-0.457	0.000	0.000	0.000	0.000
124	125	LYS	1	0.853	0.916	15.890	4.363	4.363	0.000	0.000	0.000	0.000
125	126	TYR	0	-0.022	-0.026	18.387	-0.032	-0.032	0.000	0.000	0.000	0.000
126	127	ASN	0	-0.041	-0.033	21.391	0.093	0.093	0.000	0.000	0.000	0.000
127	128	GLY	0	0.048	0.033	20.300	0.114	0.114	0.000	0.000	0.000	0.000
128	129	ILE	0	-0.046	-0.020	21.319	-0.018	-0.018	0.000	0.000	0.000	0.000
129	130	ILE	0	0.002	-0.011	18.413	-0.056	-0.056	0.000	0.000	0.000	0.000
130	131	THR	0	-0.070	-0.048	19.819	0.199	0.199	0.000	0.000	0.000	0.000
131	132	ASP	-1	-0.816	-0.922	18.597	-2.342	-2.342	0.000	0.000	0.000	0.000
132	133	THR	0	-0.083	-0.039	15.758	-0.343	-0.343	0.000	0.000	0.000	0.000
133	134	ILE	0	0.001	0.016	13.380	0.325	0.325	0.000	0.000	0.000	0.000
134	135	LYS	1	0.947	0.973	12.956	1.770	1.770	0.000	0.000	0.000	0.000
135	136	SER	0	-0.059	-0.072	10.281	0.269	0.269	0.000	0.000	0.000	0.000
136	137	TRP	0	-0.013	-0.037	11.579	0.271	0.271	0.000	0.000	0.000	0.000
137	138	ARG	1	0.873	0.932	11.131	1.618	1.618	0.000	0.000	0.000	0.000
138	139	ASN	0	-0.040	-0.005	11.547	0.119	0.119	0.000	0.000	0.000	0.000
139	140	ASN	0	-0.034	-0.016	6.276	0.503	0.503	0.000	0.000	0.000	0.000
140	141	ILE	0	0.055	0.009	2.499	-1.620	-0.494	0.637	-0.270	-1.494	0.000
141	142	LEU	0	-0.021	0.022	4.921	-1.508	-1.369	-0.001	-0.003	-0.135	0.000
142	143	ARG	1	0.752	0.811	2.414	2.935	5.697	1.939	-0.991	-3.710	-0.001
143	144	THR	0	-0.019	-0.028	4.777	3.456	3.561	-0.001	-0.005	-0.100	0.000
144	145	GLN	0	-0.005	-0.003	6.215	-2.535	-2.535	0.000	0.000	0.000	0.000
145	146	GLU	-1	-0.742	-0.863	3.573	-39.427	-38.270	0.015	-0.554	-0.618	-0.004
146	147	SER	0	0.004	-0.023	7.386	1.774	1.774	0.000	0.000	0.000	0.000
147	148	GLU	-1	-0.817	-0.898	10.819	-3.070	-3.070	0.000	0.000	0.000	0.000
148	150	ALA	0	0.051	0.019	15.761	0.318	0.318	0.000	0.000	0.000	0.000
149	156	CYS	0	-0.059	-0.009	19.174	0.004	0.004	0.000	0.000	0.000	0.000
150	152	VAL	0	0.019	-0.001	22.373	0.153	0.153	0.000	0.000	0.000	0.000
151	153	ASN	0	-0.070	-0.035	25.783	0.004	0.004	0.000	0.000	0.000	0.000
152	154	GLY	0	-0.006	0.004	27.146	0.040	0.040	0.000	0.000	0.000	0.000
153	155	SER	0	-0.022	0.002	24.007	-0.053	-0.053	0.000	0.000	0.000	0.000
154	157	PHE	0	0.005	-0.019	18.567	0.037	0.037	0.000	0.000	0.000	0.000
155	158	THR	0	-0.014	-0.018	12.696	-0.374	-0.374	0.000	0.000	0.000	0.000
156	159	VAL	0	0.020	0.002	9.974	0.575	0.575	0.000	0.000	0.000	0.000
157	160	MET	0	-0.086	-0.021	9.223	-0.916	-0.916	0.000	0.000	0.000	0.000
158	161	THR	0	0.025	-0.013	5.748	1.154	1.154	0.000	0.000	0.000	0.000
159	162	ASP	-1	-0.698	-0.803	7.431	-4.416	-4.416	0.000	0.000	0.000	0.000
160	163	GLY	0	0.010	0.003	7.332	0.629	0.629	0.000	0.000	0.000	0.000
161	164	PRO	0	-0.005	-0.011	5.876	-0.377	-0.377	0.000	0.000	0.000	0.000
162	165	SER	0	0.012	0.030	2.080	-1.332	-1.230	3.450	-1.335	-2.217	0.003
163	166	ASN	0	0.046	-0.012	4.134	1.259	1.549	0.002	-0.079	-0.213	0.000
164	167	GLY	0	0.046	0.024	7.386	0.221	0.221	0.000	0.000	0.000	0.000
165	168	GLN	0	0.023	0.017	9.025	-0.219	-0.219	0.000	0.000	0.000	0.000
166	169	ALA	0	-0.041	-0.004	7.746	-0.075	-0.075	0.000	0.000	0.000	0.000
167	170	SER	0	-0.084	-0.023	9.788	0.046	0.046	0.000	0.000	0.000	0.000
168	171	TYR	0	0.078	0.008	7.867	-0.638	-0.638	0.000	0.000	0.000	0.000
169	172	LYS	1	0.924	0.975	11.576	2.712	2.712	0.000	0.000	0.000	0.000
170	173	ILE	0	0.024	0.033	13.263	-0.515	-0.515	0.000	0.000	0.000	0.000
171	174	PHE	0	-0.030	-0.033	13.215	0.262	0.262	0.000	0.000	0.000	0.000
172	175	LYS	1	0.929	0.980	17.552	1.403	1.403	0.000	0.000	0.000	0.000
173	176	MET	0	-0.047	-0.034	15.294	-0.008	-0.008	0.000	0.000	0.000	0.000
174	177	GLU	-1	-0.868	-0.942	21.287	-1.450	-1.450	0.000	0.000	0.000	0.000
175	178	LYS	1	0.912	0.945	24.177	1.488	1.488	0.000	0.000	0.000	0.000
176	179	GLY	0	0.073	0.032	19.913	-0.009	-0.009	0.000	0.000	0.000	0.000
177	180	LYS	1	0.899	0.987	19.948	1.793	1.793	0.000	0.000	0.000	0.000
178	181	VAL	0	0.016	0.010	17.854	0.062	0.062	0.000	0.000	0.000	0.000
179	182	VAL	0	-0.047	-0.011	20.894	0.138	0.138	0.000	0.000	0.000	0.000
180	183	LYS	1	0.903	0.953	22.376	1.390	1.390	0.000	0.000	0.000	0.000
181	184	SER	0	-0.013	-0.015	18.395	-0.217	-0.217	0.000	0.000	0.000	0.000
182	185	VAL	0	-0.015	-0.001	18.688	0.192	0.192	0.000	0.000	0.000	0.000
183	186	GLU	-1	-0.894	-0.949	15.173	-1.792	-1.792	0.000	0.000	0.000	0.000
184	187	LEU	0	-0.061	-0.030	13.466	0.167	0.167	0.000	0.000	0.000	0.000
185	188	ASP	-1	-0.907	-0.940	16.194	-0.492	-0.492	0.000	0.000	0.000	0.000
186	189	ALA	0	-0.037	-0.026	14.060	0.105	0.105	0.000	0.000	0.000	0.000
187	190	PRO	0	0.004	0.010	14.827	0.053	0.053	0.000	0.000	0.000	0.000
188	191	ASN	0	-0.040	-0.036	14.846	0.179	0.179	0.000	0.000	0.000	0.000
189	192	TYR	0	0.038	0.029	12.595	0.245	0.245	0.000	0.000	0.000	0.000
190	193	HIS	0	-0.027	-0.008	4.358	-0.049	0.089	-0.001	-0.007	-0.130	0.000
191	194	TYR	0	-0.041	-0.038	8.008	0.271	0.271	0.000	0.000	0.000	0.000
192	195	GLU	-1	-0.710	-0.840	2.607	-10.499	-7.493	1.451	-1.698	-2.758	-0.019
193	196	GLU	-1	-0.748	-0.834	2.582	-22.572	-18.578	1.017	-1.967	-3.043	-0.023
194	210	CYS	0	-0.092	-0.047	5.940	1.474	1.474	0.000	0.000	0.000	0.000
195	198	SER	0	-0.021	-0.014	9.541	-1.392	-1.392	0.000	0.000	0.000	0.000
196	208	CYS	0	-0.126	-0.068	12.417	0.147	0.147	0.000	0.000	0.000	0.000
197	200	TYR	0	0.065	0.041	15.449	-0.119	-0.119	0.000	0.000	0.000	0.000
198	201	PRO	0	-0.005	-0.007	19.041	0.096	0.096	0.000	0.000	0.000	0.000
199	202	ASN	0	0.042	-0.012	22.355	0.145	0.145	0.000	0.000	0.000	0.000
200	203	ALA	0	-0.020	0.003	25.090	0.014	0.014	0.000	0.000	0.000	0.000
201	204	GLY	0	-0.003	0.000	27.642	0.023	0.023	0.000	0.000	0.000	0.000
202	205	GLU	-1	-0.949	-0.943	24.044	-0.836	-0.836	0.000	0.000	0.000	0.000
203	206	ILE	0	-0.024	-0.017	17.945	-0.051	-0.051	0.000	0.000	0.000	0.000
204	207	THR	0	0.006	0.011	18.117	0.156	0.156	0.000	0.000	0.000	0.000
205	209	VAL	0	0.057	0.039	12.413	0.257	0.257	0.000	0.000	0.000	0.000
206	211	ARG	1	0.847	0.912	2.108	-40.035	-36.065	6.084	-3.619	-6.436	0.031
207	212	ASP	-1	-0.750	-0.847	5.647	0.951	0.951	0.000	0.000	0.000	0.000
208	213	ASN	0	-0.007	-0.008	2.564	4.065	5.228	1.426	-0.625	-1.964	-0.009
209	214	TRP	0	0.003	0.028	4.658	0.485	0.516	-0.001	-0.013	-0.018	0.000
210	215	HIS	0	-0.075	-0.058	7.638	0.595	0.595	0.000	0.000	0.000	0.000
211	216	GLY	0	0.012	0.012	9.481	-0.556	-0.556	0.000	0.000	0.000	0.000
212	217	SER	0	0.021	-0.008	9.841	0.872	0.872	0.000	0.000	0.000	0.000
213	218	ASN	0	-0.043	-0.016	12.398	0.506	0.506	0.000	0.000	0.000	0.000
214	219	ARG	1	0.851	0.920	7.833	-4.554	-4.554	0.000	0.000	0.000	0.000
215	220	PRO	0	0.024	0.038	9.400	-0.262	-0.262	0.000	0.000	0.000	0.000
216	221	TRP	0	-0.017	-0.013	12.323	-0.347	-0.347	0.000	0.000	0.000	0.000
217	222	VAL	0	-0.016	0.008	13.771	0.004	0.004	0.000	0.000	0.000	0.000
218	223	SER	0	-0.021	0.008	16.441	-0.104	-0.104	0.000	0.000	0.000	0.000
219	224	PHE	0	0.003	-0.030	16.518	-0.002	-0.002	0.000	0.000	0.000	0.000
220	225	ASN	0	0.138	0.088	21.586	-0.090	-0.090	0.000	0.000	0.000	0.000
221	226	GLN	0	-0.058	-0.085	23.534	-0.146	-0.146	0.000	0.000	0.000	0.000
222	227	ASN	0	-0.072	-0.037	25.643	-0.110	-0.110	0.000	0.000	0.000	0.000
223	228	LEU	0	-0.029	-0.031	20.033	0.037	0.037	0.000	0.000	0.000	0.000
224	229	GLU	-1	-0.870	-0.906	22.108	-0.778	-0.778	0.000	0.000	0.000	0.000
225	230	TYR	0	0.017	-0.018	19.494	-0.035	-0.035	0.000	0.000	0.000	0.000
226	231	GLN	0	-0.003	0.012	20.546	0.133	0.133	0.000	0.000	0.000	0.000
227	232	ILE	0	-0.014	-0.009	16.367	-0.153	-0.153	0.000	0.000	0.000	0.000
228	233	GLY	0	0.053	0.017	16.493	0.080	0.080	0.000	0.000	0.000	0.000
229	234	TYR	0	-0.039	-0.047	11.009	-0.281	-0.281	0.000	0.000	0.000	0.000
230	235	ILE	0	-0.058	-0.027	15.292	-0.093	-0.093	0.000	0.000	0.000	0.000
231	253	CYS	0	-0.049	-0.009	17.513	0.206	0.206	0.000	0.000	0.000	0.000
232	237	SER	0	0.041	0.023	19.886	0.164	0.164	0.000	0.000	0.000	0.000
233	238	GLY	0	-0.055	-0.025	19.545	0.171	0.171	0.000	0.000	0.000	0.000
234	239	VAL	0	-0.036	-0.015	19.507	0.211	0.211	0.000	0.000	0.000	0.000
235	240	PHE	0	-0.026	-0.018	15.375	-0.018	-0.018	0.000	0.000	0.000	0.000
236	241	GLY	0	0.033	-0.003	14.306	0.171	0.171	0.000	0.000	0.000	0.000
237	242	ASP	-1	-0.840	-0.900	8.211	9.373	9.373	0.000	0.000	0.000	0.000
238	243	ASN	0	-0.099	-0.060	8.741	1.593	1.593	0.000	0.000	0.000	0.000
239	244	PRO	0	-0.060	-0.018	7.392	3.743	3.743	0.000	0.000	0.000	0.000
240	245	ARG	1	0.747	0.809	10.535	-5.122	-5.122	0.000	0.000	0.000	0.000
241	246	PRO	0	-0.037	0.018	13.869	-0.012	-0.012	0.000	0.000	0.000	0.000
242	247	ASN	0	-0.021	-0.031	17.523	0.064	0.064	0.000	0.000	0.000	0.000
243	248	ASP	-1	-0.757	-0.864	20.108	2.487	2.487	0.000	0.000	0.000	0.000
244	249	GLY	0	-0.030	-0.021	21.737	-0.095	-0.095	0.000	0.000	0.000	0.000
245	250	THR	0	-0.054	-0.020	23.778	-0.098	-0.098	0.000	0.000	0.000	0.000
246	251	GLY	0	0.066	0.021	20.259	0.144	0.144	0.000	0.000	0.000	0.000
247	252	SER	0	0.022	-0.002	18.874	-0.150	-0.150	0.000	0.000	0.000	0.000
248	254	GLY	0	-0.002	-0.005	17.419	-0.176	-0.176	0.000	0.000	0.000	0.000
249	255	PRO	0	0.009	0.008	13.186	0.147	0.147	0.000	0.000	0.000	0.000
250	256	VAL	0	-0.025	0.002	14.549	-0.054	-0.054	0.000	0.000	0.000	0.000
251	257	SER	0	0.043	0.014	14.065	0.445	0.445	0.000	0.000	0.000	0.000
252	258	SER	0	-0.065	-0.046	14.571	0.237	0.237	0.000	0.000	0.000	0.000
253	259	ASN	0	0.027	0.011	13.595	0.559	0.559	0.000	0.000	0.000	0.000
254	260	GLY	0	0.108	0.073	10.465	0.806	0.806	0.000	0.000	0.000	0.000
255	261	ALA	0	-0.081	-0.026	8.683	0.058	0.058	0.000	0.000	0.000	0.000
256	262	TYR	0	-0.063	-0.038	1.951	-13.603	-13.368	5.852	-2.811	-3.275	0.035
257	263	GLY	0	0.118	0.058	5.671	-2.920	-2.920	0.000	0.000	0.000	0.000
258	264	VAL	0	-0.071	-0.023	4.363	12.787	13.297	0.000	-0.042	-0.469	0.000
259	265	LYS	1	0.832	0.941	5.478	1.020	1.072	-0.001	-0.004	-0.047	0.000
260	266	GLY	0	0.022	0.001	7.562	1.224	1.224	0.000	0.000	0.000	0.000
261	267	PHE	0	-0.031	-0.012	10.879	-1.352	-1.352	0.000	0.000	0.000	0.000
262	268	SER	0	-0.003	-0.015	13.720	0.590	0.590	0.000	0.000	0.000	0.000
263	269	PHE	0	-0.029	0.005	17.012	-0.323	-0.323	0.000	0.000	0.000	0.000
264	270	LYS	1	0.922	0.965	20.420	0.218	0.218	0.000	0.000	0.000	0.000
265	271	TYR	0	0.003	-0.003	22.369	-0.133	-0.133	0.000	0.000	0.000	0.000
266	272	GLY	0	0.007	0.013	26.156	0.080	0.080	0.000	0.000	0.000	0.000
267	273	ASN	0	0.015	-0.003	25.871	-0.046	-0.046	0.000	0.000	0.000	0.000
268	274	GLY	0	0.009	0.038	25.495	0.096	0.096	0.000	0.000	0.000	0.000
269	275	VAL	0	-0.034	-0.022	20.337	-0.135	-0.135	0.000	0.000	0.000	0.000
270	276	TRP	0	0.043	0.024	21.635	0.156	0.156	0.000	0.000	0.000	0.000
271	277	ILE	0	0.013	-0.001	16.636	-0.110	-0.110	0.000	0.000	0.000	0.000
272	278	GLY	0	0.041	0.027	16.331	-0.080	-0.080	0.000	0.000	0.000	0.000
273	279	ARG	1	0.724	0.847	13.499	-2.597	-2.597	0.000	0.000	0.000	0.000
274	280	THR	0	0.006	-0.013	10.402	-0.293	-0.293	0.000	0.000	0.000	0.000
275	281	LYS	1	0.756	0.856	13.689	-2.798	-2.798	0.000	0.000	0.000	0.000
276	282	SER	0	-0.044	-0.017	14.053	-0.181	-0.181	0.000	0.000	0.000	0.000
277	283	THR	-1	-0.632	-0.780	13.670	5.769	5.769	0.000	0.000	0.000	0.000
278	284	ASN	0	-0.013	0.020	12.563	0.553	0.553	0.000	0.000	0.000	0.000
279	285	SER	0	-0.044	-0.033	9.925	1.298	1.298	0.000	0.000	0.000	0.000
280	286	ARG	1	0.806	0.867	1.704	-88.602	-101.031	31.400	-10.893	-8.077	0.138
281	287	SER	0	0.027	0.013	9.430	-0.377	-0.377	0.000	0.000	0.000	0.000
282	288	GLY	0	0.069	0.022	12.965	-0.175	-0.175	0.000	0.000	0.000	0.000
283	289	PHE	0	-0.036	-0.018	12.566	0.628	0.628	0.000	0.000	0.000	0.000
284	290	GLU	-1	-0.802	-0.892	15.708	2.081	2.081	0.000	0.000	0.000	0.000
285	291	MET	0	0.005	0.032	18.157	0.183	0.183	0.000	0.000	0.000	0.000
286	292	ILE	0	-0.008	-0.016	20.064	-0.034	-0.034	0.000	0.000	0.000	0.000
287	293	TRP	0	-0.017	0.000	22.505	-0.096	-0.096	0.000	0.000	0.000	0.000
288	294	ASP	-1	-0.754	-0.876	23.264	1.087	1.087	0.000	0.000	0.000	0.000
289	295	PRO	0	-0.033	-0.026	25.069	-0.088	-0.088	0.000	0.000	0.000	0.000
290	296	ASN	0	0.000	-0.036	27.207	-0.026	-0.026	0.000	0.000	0.000	0.000
291	297	GLY	0	0.173	0.102	23.601	0.036	0.036	0.000	0.000	0.000	0.000
292	298	TRP	0	-0.143	-0.093	18.025	0.110	0.110	0.000	0.000	0.000	0.000
293	299	THR	0	0.005	-0.033	21.582	-0.010	-0.010	0.000	0.000	0.000	0.000
294	300	GLU	-1	-0.904	-0.928	24.224	0.557	0.557	0.000	0.000	0.000	0.000
295	301	THR	0	-0.067	-0.014	23.057	0.114	0.114	0.000	0.000	0.000	0.000
296	302	ASP	-1	-0.853	-0.925	24.624	0.956	0.956	0.000	0.000	0.000	0.000
297	303	SER	0	0.003	0.008	23.963	-0.003	-0.003	0.000	0.000	0.000	0.000
298	304	SER	0	-0.112	-0.045	24.970	0.031	0.031	0.000	0.000	0.000	0.000
299	305	PHE	0	0.054	0.014	24.869	0.009	0.009	0.000	0.000	0.000	0.000
300	306	SER	0	-0.050	-0.021	27.482	-0.026	-0.026	0.000	0.000	0.000	0.000
301	307	VAL	0	0.009	0.004	27.213	-0.012	-0.012	0.000	0.000	0.000	0.000
302	308	LYS	1	0.915	0.968	21.729	-1.855	-1.855	0.000	0.000	0.000	0.000
303	309	GLN	0	-0.025	-0.009	23.620	-0.086	-0.086	0.000	0.000	0.000	0.000
304	310	ASP	-1	-0.876	-0.927	21.560	1.794	1.794	0.000	0.000	0.000	0.000
305	311	ILE	0	0.009	0.006	17.163	-0.180	-0.180	0.000	0.000	0.000	0.000
306	312	VAL	0	-0.027	-0.022	15.471	-0.136	-0.136	0.000	0.000	0.000	0.000
307	313	ALA	0	0.058	0.028	18.019	0.283	0.283	0.000	0.000	0.000	0.000
308	314	ILE	0	0.040	0.000	17.252	0.248	0.248	0.000	0.000	0.000	0.000
309	315	THR	0	-0.069	-0.030	17.188	0.338	0.338	0.000	0.000	0.000	0.000
310	316	ASP	-1	-0.897	-0.938	16.485	2.206	2.206	0.000	0.000	0.000	0.000
311	317	TRP	0	0.009	-0.003	10.977	0.871	0.871	0.000	0.000	0.000	0.000
312	318	SER	0	-0.044	-0.031	11.144	-0.534	-0.534	0.000	0.000	0.000	0.000
313	319	GLY	0	0.021	-0.011	7.277	1.172	1.172	0.000	0.000	0.000	0.000
314	320	TYR	0	-0.062	-0.066	2.656	2.160	5.187	5.091	-1.911	-6.207	-0.009
315	321	SER	0	0.006	0.010	7.631	-1.011	-1.011	0.000	0.000	0.000	0.000
316	322	GLY	0	0.026	-0.003	10.814	-0.335	-0.335	0.000	0.000	0.000	0.000
317	323	SER	0	-0.029	-0.004	12.499	0.176	0.176	0.000	0.000	0.000	0.000
318	324	PHE	0	-0.031	-0.026	15.255	-0.528	-0.528	0.000	0.000	0.000	0.000
319	325	VAL	0	0.001	0.001	17.859	0.371	0.371	0.000	0.000	0.000	0.000
320	326	GLN	0	0.021	-0.007	21.555	-0.025	-0.025	0.000	0.000	0.000	0.000
321	327	HIS	0	0.037	0.011	23.382	0.096	0.096	0.000	0.000	0.000	0.000
322	328	PRO	0	0.063	0.024	27.246	0.006	0.006	0.000	0.000	0.000	0.000
323	329	GLU	-1	-0.937	-0.972	29.445	-1.009	-1.009	0.000	0.000	0.000	0.000
324	330	LEU	0	-0.072	-0.015	25.829	-0.016	-0.016	0.000	0.000	0.000	0.000
325	331	THR	0	-0.061	-0.037	28.586	0.054	0.054	0.000	0.000	0.000	0.000
326	332	GLY	0	-0.028	-0.008	30.996	0.065	0.065	0.000	0.000	0.000	0.000
327	333	LEU	0	-0.060	-0.041	30.469	0.051	0.051	0.000	0.000	0.000	0.000
328	334	ASP	-1	-0.872	-0.930	33.848	-0.477	-0.477	0.000	0.000	0.000	0.000
329	336	ILE	0	0.017	0.004	24.671	-0.058	-0.058	0.000	0.000	0.000	0.000
330	337	ARG	1	1.015	0.997	25.051	0.651	0.651	0.000	0.000	0.000	0.000
331	338	PRO	0	-0.005	0.017	22.518	-0.171	-0.171	0.000	0.000	0.000	0.000
332	364	CYS	0	-0.020	-0.010	20.671	-0.045	-0.045	0.000	0.000	0.000	0.000
333	340	PHE	0	0.010	-0.009	16.256	-0.067	-0.067	0.000	0.000	0.000	0.000
334	341	TRP	0	0.031	0.037	8.633	0.192	0.192	0.000	0.000	0.000	0.000
335	342	VAL	0	0.010	-0.019	12.160	0.261	0.261	0.000	0.000	0.000	0.000
336	343	GLU	-1	-0.759	-0.880	5.935	-1.477	-1.477	0.000	0.000	0.000	0.000
337	344	LEU	0	-0.072	-0.049	9.957	1.676	1.676	0.000	0.000	0.000	0.000
338	345	ILE	0	-0.041	-0.013	4.728	-0.659	-0.535	-0.001	-0.003	-0.121	0.000
339	346	ARG	1	0.724	0.816	9.073	-1.719	-1.719	0.000	0.000	0.000	0.000
340	347	GLY	0	0.044	0.012	10.703	-0.589	-0.589	0.000	0.000	0.000	0.000
341	348	ARG	1	0.821	0.975	10.152	-0.479	-0.479	0.000	0.000	0.000	0.000
342	349	PRO	0	-0.002	-0.031	6.729	0.456	0.456	0.000	0.000	0.000	0.000
343	350	LYS	1	0.930	0.956	9.454	-9.570	-9.570	0.000	0.000	0.000	0.000
344	351	GLU	-1	-0.736	-0.822	11.506	2.550	2.550	0.000	0.000	0.000	0.000
345	352	SER	0	-0.034	-0.038	13.857	-0.032	-0.032	0.000	0.000	0.000	0.000
346	353	THR	0	0.013	0.038	14.221	-0.416	-0.416	0.000	0.000	0.000	0.000
347	354	ILE	0	0.015	0.008	15.437	0.333	0.333	0.000	0.000	0.000	0.000
348	355	TRP	0	0.012	-0.005	12.572	-0.284	-0.284	0.000	0.000	0.000	0.000
349	356	THR	0	0.003	-0.005	6.939	0.760	0.760	0.000	0.000	0.000	0.000
350	357	SER	0	0.010	0.017	9.308	-2.391	-2.391	0.000	0.000	0.000	0.000
351	358	GLY	0	0.009	0.011	9.758	1.749	1.749	0.000	0.000	0.000	0.000
352	359	SER	0	-0.031	0.001	10.650	-1.025	-1.025	0.000	0.000	0.000	0.000
353	360	SER	0	-0.081	-0.062	12.388	0.285	0.285	0.000	0.000	0.000	0.000
354	361	ILE	0	0.008	-0.005	14.450	0.098	0.098	0.000	0.000	0.000	0.000
355	362	SER	0	-0.013	-0.015	16.205	-0.066	-0.066	0.000	0.000	0.000	0.000
356	363	PHE	0	0.015	0.021	18.610	0.143	0.143	0.000	0.000	0.000	0.000
357	365	GLY	0	0.026	-0.012	23.902	0.116	0.116	0.000	0.000	0.000	0.000
358	366	VAL	0	-0.015	0.001	26.159	0.055	0.055	0.000	0.000	0.000	0.000
359	367	ASN	0	0.049	0.026	29.667	0.078	0.078	0.000	0.000	0.000	0.000
360	368	SER	0	-0.015	0.008	32.960	0.042	0.042	0.000	0.000	0.000	0.000
361	369	ASP	-1	-0.846	-0.924	32.352	0.381	0.381	0.000	0.000	0.000	0.000
362	370	THR	0	-0.097	-0.035	27.777	-0.017	-0.017	0.000	0.000	0.000	0.000
363	371	VAL	0	0.048	0.010	27.986	0.019	0.019	0.000	0.000	0.000	0.000
364	372	GLY	0	0.006	0.017	25.064	0.005	0.005	0.000	0.000	0.000	0.000
365	373	TRP	0	-0.044	-0.034	23.931	-0.075	-0.075	0.000	0.000	0.000	0.000
366	374	SER	0	-0.009	0.000	20.812	0.220	0.220	0.000	0.000	0.000	0.000
367	375	TRP	0	0.015	0.012	20.153	-0.127	-0.127	0.000	0.000	0.000	0.000
368	376	PRO	0	0.044	0.026	17.169	0.012	0.012	0.000	0.000	0.000	0.000
369	377	ASP	-1	-0.745	-0.897	14.911	0.546	0.546	0.000	0.000	0.000	0.000
370	378	GLY	0	-0.004	-0.018	17.017	-0.328	-0.328	0.000	0.000	0.000	0.000
371	379	ALA	0	-0.030	-0.007	17.434	-0.165	-0.165	0.000	0.000	0.000	0.000
372	380	GLU	-1	-0.954	-0.959	18.956	1.053	1.053	0.000	0.000	0.000	0.000
373	381	LEU	0	-0.041	0.013	14.961	-0.177	-0.177	0.000	0.000	0.000	0.000
374	382	PRO	0	-0.006	-0.024	19.075	0.096	0.096	0.000	0.000	0.000	0.000
375	383	PHE	0	-0.005	-0.012	19.099	-0.087	-0.087	0.000	0.000	0.000	0.000
376	384	THR	0	-0.046	-0.032	21.348	0.094	0.094	0.000	0.000	0.000	0.000
377	385	ILE	-1	-0.943	-0.955	20.244	-0.224	-0.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #378(:800:G39)