FMO DATABASE

FMODB ID: LL5Z9

Calculation Name: 3I4H-X-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4H

Chain ID: X

ChEMBL ID:

UniProt ID: Q8U1S4

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3331103.848077
FMO2-HF: Nuclear repulsion	3233148.758416
FMO2-HF: Total energy	-97955.089661
FMO2-MP2: Total energy	-98244.851319

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(X:2:ACE )

Summations of interaction energy for fragment #1(X:2:ACE )

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.
0.78	2.083	0.009	-0.631	-0.681	-0.001

Interaction energy analysis for fragmet #1(X:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : 0.032

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].
3	X	4	HIS	0	-0.042	-0.011	3.885	0.284	1.558	0.009	-0.620	-0.663	-0.001
4	X	5	HIS	0	0.013	0.004	5.783	-0.133	-0.133	0.000	0.000	0.000	0.000
5	X	6	GLY	0	0.036	0.041	9.239	0.076	0.076	0.000	0.000	0.000	0.000
6	X	7	SER	0	-0.069	-0.016	12.457	-0.009	-0.009	0.000	0.000	0.000	0.000
7	X	8	ARG	1	0.847	0.891	15.185	0.106	0.106	0.000	0.000	0.000	0.000
8	X	9	PHE	0	0.003	-0.003	17.760	-0.004	-0.004	0.000	0.000	0.000	0.000
9	X	10	LEU	0	-0.063	-0.040	21.595	0.010	0.010	0.000	0.000	0.000	0.000
10	X	11	ILE	0	0.014	0.015	22.893	-0.005	-0.005	0.000	0.000	0.000	0.000
11	X	12	ARG	1	0.790	0.860	26.926	0.059	0.059	0.000	0.000	0.000	0.000
12	X	13	LEU	0	0.026	0.016	30.303	-0.002	-0.002	0.000	0.000	0.000	0.000
13	X	14	VAL	0	-0.003	-0.017	33.037	0.000	0.000	0.000	0.000	0.000	0.000
14	X	15	PRO	0	-0.028	0.006	36.746	0.000	0.000	0.000	0.000	0.000	0.000
15	X	16	GLU	-1	-0.862	-0.951	39.260	-0.019	-0.019	0.000	0.000	0.000	0.000
16	X	17	ASP	-1	-0.926	-0.963	41.171	-0.016	-0.016	0.000	0.000	0.000	0.000
17	X	18	LYS	1	0.918	0.950	42.138	0.021	0.021	0.000	0.000	0.000	0.000
18	X	19	ASP	-1	-0.992	-0.984	43.332	-0.019	-0.019	0.000	0.000	0.000	0.000
19	X	20	ARG	1	1.017	1.002	45.389	0.011	0.011	0.000	0.000	0.000	0.000
20	X	21	ALA	0	-0.063	-0.004	44.035	-0.001	-0.001	0.000	0.000	0.000	0.000
21	X	22	PHE	0	0.000	0.002	37.236	0.001	0.001	0.000	0.000	0.000	0.000
22	X	23	LYS	1	0.966	0.980	41.253	0.003	0.003	0.000	0.000	0.000	0.000
23	X	24	VAL	0	-0.025	-0.009	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
24	X	25	PRO	0	0.017	0.021	36.747	0.001	0.001	0.000	0.000	0.000	0.000
25	X	26	TYR	0	-0.004	-0.017	36.376	-0.001	-0.001	0.000	0.000	0.000	0.000
26	X	27	ASN	0	-0.083	-0.041	33.951	0.001	0.001	0.000	0.000	0.000	0.000
27	X	28	HIS	0	0.023	0.005	30.874	0.000	0.000	0.000	0.000	0.000	0.000
28	X	29	GLN	0	0.019	0.013	28.451	-0.003	-0.003	0.000	0.000	0.000	0.000
29	X	30	TYR	0	0.039	0.011	28.533	0.000	0.000	0.000	0.000	0.000	0.000
30	X	31	TYR	0	0.003	0.012	29.917	0.000	0.000	0.000	0.000	0.000	0.000
31	X	32	LEU	0	0.017	0.020	26.697	-0.001	-0.001	0.000	0.000	0.000	0.000
32	X	33	GLN	0	0.010	0.004	24.426	-0.005	-0.005	0.000	0.000	0.000	0.000
33	X	34	GLY	0	0.005	0.003	25.552	0.002	0.002	0.000	0.000	0.000	0.000
34	X	35	LEU	0	0.026	0.013	27.135	-0.001	-0.001	0.000	0.000	0.000	0.000
35	X	36	ILE	0	-0.014	0.018	21.335	-0.003	-0.003	0.000	0.000	0.000	0.000
36	X	37	TYR	0	-0.015	-0.036	21.027	0.005	0.005	0.000	0.000	0.000	0.000
37	X	38	ASN	0	-0.017	-0.013	23.337	0.004	0.004	0.000	0.000	0.000	0.000
38	X	39	ALA	0	0.001	0.009	23.308	-0.001	-0.001	0.000	0.000	0.000	0.000
39	X	40	ILE	0	0.031	0.009	17.906	-0.002	-0.002	0.000	0.000	0.000	0.000
40	X	41	LYS	1	0.911	0.951	20.526	-0.027	-0.027	0.000	0.000	0.000	0.000
41	X	42	SER	0	-0.019	0.002	22.784	0.001	0.001	0.000	0.000	0.000	0.000
42	X	43	SER	0	-0.029	0.005	20.414	0.000	0.000	0.000	0.000	0.000	0.000
43	X	44	ASN	0	-0.003	-0.022	15.431	0.014	0.014	0.000	0.000	0.000	0.000
44	X	45	PRO	0	0.074	0.023	19.143	0.012	0.012	0.000	0.000	0.000	0.000
45	X	46	LYS	1	0.964	0.997	14.821	-0.084	-0.084	0.000	0.000	0.000	0.000
46	X	47	LEU	0	0.010	0.008	12.908	0.024	0.024	0.000	0.000	0.000	0.000
47	X	48	ALA	0	0.002	-0.019	16.098	0.019	0.019	0.000	0.000	0.000	0.000
48	X	49	THR	0	-0.033	0.003	18.969	0.005	0.005	0.000	0.000	0.000	0.000
49	X	50	TYR	0	0.020	-0.003	11.186	0.015	0.015	0.000	0.000	0.000	0.000
50	X	51	LEU	0	-0.040	-0.033	13.457	0.020	0.020	0.000	0.000	0.000	0.000
51	X	52	HIS	0	-0.088	-0.041	16.697	-0.004	-0.004	0.000	0.000	0.000	0.000
52	X	53	GLU	-1	-0.914	-0.937	17.926	0.103	0.103	0.000	0.000	0.000	0.000
53	X	54	VAL	0	-0.091	-0.036	13.065	0.008	0.008	0.000	0.000	0.000	0.000
54	X	55	LYS	1	0.954	0.978	16.493	-0.211	-0.211	0.000	0.000	0.000	0.000
55	X	56	GLY	0	0.065	0.028	15.872	0.032	0.032	0.000	0.000	0.000	0.000
56	X	57	PRO	0	-0.034	-0.028	13.948	-0.025	-0.025	0.000	0.000	0.000	0.000
57	X	58	LYS	1	0.916	0.959	13.818	-0.072	-0.072	0.000	0.000	0.000	0.000
58	X	59	LEU	0	0.028	0.022	8.513	-0.023	-0.023	0.000	0.000	0.000	0.000
59	X	60	PHE	0	0.016	0.005	12.694	-0.048	-0.048	0.000	0.000	0.000	0.000
60	X	61	THR	0	-0.028	0.013	15.508	0.014	0.014	0.000	0.000	0.000	0.000
61	X	62	TYR	0	0.047	-0.015	19.024	-0.016	-0.016	0.000	0.000	0.000	0.000
62	X	63	SER	0	-0.086	-0.054	22.163	0.006	0.006	0.000	0.000	0.000	0.000
63	X	64	LEU	0	-0.022	-0.018	25.285	0.003	0.003	0.000	0.000	0.000	0.000
64	X	65	PHE	0	0.031	0.033	28.870	-0.005	-0.005	0.000	0.000	0.000	0.000
65	X	66	MET	0	-0.080	-0.035	28.985	0.001	0.001	0.000	0.000	0.000	0.000
66	X	67	ALA	0	0.024	0.014	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
67	X	68	GLU	-1	-0.946	-0.968	36.043	-0.031	-0.031	0.000	0.000	0.000	0.000
68	X	69	LYS	1	0.927	0.951	37.772	0.020	0.020	0.000	0.000	0.000	0.000
69	X	70	ARG	1	0.920	0.967	35.801	0.017	0.017	0.000	0.000	0.000	0.000
70	X	71	GLU	-1	-0.888	-0.959	41.223	-0.009	-0.009	0.000	0.000	0.000	0.000
71	X	72	HIS	0	0.047	0.039	39.529	0.001	0.001	0.000	0.000	0.000	0.000
72	X	73	PRO	0	0.075	0.051	44.674	0.000	0.000	0.000	0.000	0.000	0.000
73	X	74	LYS	1	0.954	0.964	46.815	0.004	0.004	0.000	0.000	0.000	0.000
74	X	75	GLY	0	-0.006	0.004	47.138	0.000	0.000	0.000	0.000	0.000	0.000
75	X	76	LEU	0	0.046	0.029	45.782	0.000	0.000	0.000	0.000	0.000	0.000
76	X	77	PRO	0	-0.003	-0.005	42.092	0.000	0.000	0.000	0.000	0.000	0.000
77	X	78	TYR	0	-0.019	-0.014	40.572	0.001	0.001	0.000	0.000	0.000	0.000
78	X	79	PHE	0	-0.058	-0.012	35.927	0.000	0.000	0.000	0.000	0.000	0.000
79	X	80	LEU	0	0.040	0.009	41.620	0.000	0.000	0.000	0.000	0.000	0.000
80	X	81	GLY	0	-0.019	-0.014	39.581	-0.001	-0.001	0.000	0.000	0.000	0.000
81	X	82	TYR	0	0.003	-0.005	40.234	0.000	0.000	0.000	0.000	0.000	0.000
82	X	83	LYS	1	1.000	1.002	39.753	0.023	0.023	0.000	0.000	0.000	0.000
83	X	84	LYS	1	0.896	0.941	34.402	0.038	0.038	0.000	0.000	0.000	0.000
84	X	85	GLY	0	0.030	0.032	34.200	0.003	0.003	0.000	0.000	0.000	0.000
85	X	86	PHE	0	-0.051	-0.029	29.203	-0.004	-0.004	0.000	0.000	0.000	0.000
86	X	87	PHE	0	0.055	0.025	23.801	0.005	0.005	0.000	0.000	0.000	0.000
87	X	88	TYR	0	0.000	-0.005	22.841	-0.008	-0.008	0.000	0.000	0.000	0.000
88	X	89	PHE	0	0.055	0.023	16.867	0.011	0.011	0.000	0.000	0.000	0.000
89	X	90	SER	0	-0.083	-0.089	15.700	-0.025	-0.025	0.000	0.000	0.000	0.000
90	X	91	THR	0	0.054	0.002	12.827	0.025	0.025	0.000	0.000	0.000	0.000
91	X	92	CYS	0	0.009	0.015	8.398	-0.007	-0.007	0.000	0.000	0.000	0.000
92	X	93	VAL	0	0.073	0.031	8.266	-0.134	-0.134	0.000	0.000	0.000	0.000
93	X	94	PRO	0	-0.003	-0.002	8.095	0.058	0.058	0.000	0.000	0.000	0.000
94	X	95	GLU	-1	-0.800	-0.891	10.373	0.030	0.030	0.000	0.000	0.000	0.000
95	X	96	ILE	0	-0.010	-0.014	12.194	0.032	0.032	0.000	0.000	0.000	0.000
96	X	97	ALA	0	-0.029	-0.025	13.757	0.013	0.013	0.000	0.000	0.000	0.000
97	X	98	GLU	-1	-0.934	-0.963	14.002	-0.239	-0.239	0.000	0.000	0.000	0.000
98	X	99	ALA	0	-0.012	0.004	16.281	0.017	0.017	0.000	0.000	0.000	0.000
99	X	100	LEU	0	-0.012	0.001	18.029	0.011	0.011	0.000	0.000	0.000	0.000
100	X	101	VAL	0	-0.013	-0.019	19.474	0.007	0.007	0.000	0.000	0.000	0.000
101	X	102	ASN	0	0.079	0.027	20.004	0.000	0.000	0.000	0.000	0.000	0.000
102	X	103	GLY	0	-0.027	0.009	22.191	0.007	0.007	0.000	0.000	0.000	0.000
103	X	104	LEU	0	-0.052	-0.043	23.958	0.005	0.005	0.000	0.000	0.000	0.000
104	X	105	LEU	0	-0.060	-0.004	23.957	0.002	0.002	0.000	0.000	0.000	0.000
105	X	106	MET	0	-0.025	-0.018	25.176	0.001	0.001	0.000	0.000	0.000	0.000
106	X	107	ASN	0	-0.003	-0.023	27.913	0.002	0.002	0.000	0.000	0.000	0.000
107	X	108	PRO	0	0.045	0.047	29.404	-0.001	-0.001	0.000	0.000	0.000	0.000
108	X	109	GLU	-1	-0.917	-0.939	31.855	-0.019	-0.019	0.000	0.000	0.000	0.000
109	X	110	VAL	0	-0.037	-0.028	30.631	0.002	0.002	0.000	0.000	0.000	0.000
110	X	111	ARG	1	0.894	0.941	33.200	0.014	0.014	0.000	0.000	0.000	0.000
111	X	112	LEU	0	-0.006	-0.003	30.727	0.001	0.001	0.000	0.000	0.000	0.000
112	X	113	TRP	0	-0.049	-0.026	32.528	0.001	0.001	0.000	0.000	0.000	0.000
113	X	114	ASP	-1	-0.888	-0.964	37.111	-0.003	-0.003	0.000	0.000	0.000	0.000
114	X	115	GLU	-1	-0.891	-0.947	38.177	-0.010	-0.010	0.000	0.000	0.000	0.000
115	X	116	ARG	1	0.919	0.958	37.699	0.009	0.009	0.000	0.000	0.000	0.000
116	X	117	PHE	0	0.003	0.001	34.686	-0.001	-0.001	0.000	0.000	0.000	0.000
117	X	118	TYR	0	0.076	0.051	34.868	-0.001	-0.001	0.000	0.000	0.000	0.000
118	X	119	LEU	0	-0.043	-0.039	27.679	-0.001	-0.001	0.000	0.000	0.000	0.000
119	X	120	HIS	0	-0.014	0.000	31.790	0.000	0.000	0.000	0.000	0.000	0.000
120	X	121	GLU	-1	-0.804	-0.889	29.796	-0.055	-0.055	0.000	0.000	0.000	0.000
121	X	122	ILE	0	0.051	0.029	23.270	0.002	0.002	0.000	0.000	0.000	0.000
122	X	123	LYS	1	0.891	0.943	25.740	0.064	0.064	0.000	0.000	0.000	0.000
123	X	124	VAL	0	0.119	0.059	19.924	0.003	0.003	0.000	0.000	0.000	0.000
124	X	125	LEU	0	-0.097	-0.041	20.779	0.007	0.007	0.000	0.000	0.000	0.000
125	X	126	ARG	1	0.986	0.976	19.862	0.122	0.122	0.000	0.000	0.000	0.000
126	X	127	GLH	0	-0.062	-0.087	13.523	0.017	0.017	0.000	0.000	0.000	0.000
127	X	128	PRO	0	-0.079	-0.035	18.678	-0.010	-0.010	0.000	0.000	0.000	0.000
128	X	129	LYS	1	0.979	0.979	18.516	0.170	0.170	0.000	0.000	0.000	0.000
129	X	130	LYS	1	0.942	0.992	18.490	0.071	0.071	0.000	0.000	0.000	0.000
130	X	131	PHE	0	-0.025	-0.044	16.263	0.003	0.003	0.000	0.000	0.000	0.000
131	X	132	ASN	0	0.036	0.009	21.109	0.017	0.017	0.000	0.000	0.000	0.000
132	X	133	GLY	0	0.030	0.013	22.893	-0.004	-0.004	0.000	0.000	0.000	0.000
133	X	134	SER	0	-0.104	-0.022	24.387	-0.002	-0.002	0.000	0.000	0.000	0.000
134	X	135	THR	0	0.072	0.007	26.351	0.005	0.005	0.000	0.000	0.000	0.000
135	X	136	PHE	0	-0.065	-0.025	21.706	-0.007	-0.007	0.000	0.000	0.000	0.000
136	X	137	VAL	0	0.007	0.002	26.229	0.004	0.004	0.000	0.000	0.000	0.000
137	X	138	THR	0	-0.023	-0.009	25.617	-0.002	-0.002	0.000	0.000	0.000	0.000
138	X	139	LEU	0	-0.099	-0.077	23.845	-0.001	-0.001	0.000	0.000	0.000	0.000
139	X	140	SER	0	0.065	0.029	24.001	0.000	0.000	0.000	0.000	0.000	0.000
140	X	141	PRO	0	-0.079	-0.028	25.826	0.001	0.001	0.000	0.000	0.000	0.000
141	X	142	ILE	0	0.083	0.040	23.761	0.002	0.002	0.000	0.000	0.000	0.000
142	X	143	ALA	0	-0.015	-0.001	25.504	-0.002	-0.002	0.000	0.000	0.000	0.000
143	X	144	VAL	0	0.007	0.019	25.033	0.005	0.005	0.000	0.000	0.000	0.000
144	X	145	THR	0	-0.104	-0.064	26.570	-0.005	-0.005	0.000	0.000	0.000	0.000
145	X	146	VAL	0	0.050	0.025	27.238	0.006	0.006	0.000	0.000	0.000	0.000
146	X	147	VAL	0	-0.011	0.008	28.478	-0.003	-0.003	0.000	0.000	0.000	0.000
147	X	148	ARG	1	0.831	0.908	27.463	-0.067	-0.067	0.000	0.000	0.000	0.000
148	X	149	LYS	1	0.954	0.960	28.797	-0.070	-0.070	0.000	0.000	0.000	0.000
149	X	150	GLY	0	0.036	0.028	31.881	-0.004	-0.004	0.000	0.000	0.000	0.000
150	X	151	LYS	1	0.829	0.923	32.974	-0.035	-0.035	0.000	0.000	0.000	0.000
151	X	152	SER	0	0.041	-0.020	29.974	-0.001	-0.001	0.000	0.000	0.000	0.000
152	X	153	TYR	0	-0.003	0.001	31.925	-0.006	-0.006	0.000	0.000	0.000	0.000
153	X	154	ASP	-1	-0.817	-0.915	31.508	0.035	0.035	0.000	0.000	0.000	0.000
154	X	155	VAL	0	0.026	0.024	29.702	-0.001	-0.001	0.000	0.000	0.000	0.000
155	X	156	PRO	0	-0.052	-0.025	31.047	-0.001	-0.001	0.000	0.000	0.000	0.000
156	X	157	PRO	0	0.040	0.013	30.992	0.002	0.002	0.000	0.000	0.000	0.000
157	X	158	MET	0	-0.018	-0.014	32.074	-0.002	-0.002	0.000	0.000	0.000	0.000
158	X	159	GLU	-1	-0.886	-0.940	33.326	0.028	0.028	0.000	0.000	0.000	0.000
159	X	160	LYS	1	0.951	0.953	30.952	-0.024	-0.024	0.000	0.000	0.000	0.000
160	X	161	GLU	-1	-0.723	-0.851	29.005	0.052	0.052	0.000	0.000	0.000	0.000
161	X	162	PHE	0	-0.039	-0.005	27.675	0.004	0.004	0.000	0.000	0.000	0.000
162	X	163	TYR	0	0.011	-0.013	26.102	0.002	0.002	0.000	0.000	0.000	0.000
163	X	164	SER	0	0.017	0.012	24.553	0.000	0.000	0.000	0.000	0.000	0.000
164	X	165	ILE	0	0.023	0.017	23.373	0.007	0.007	0.000	0.000	0.000	0.000
165	X	166	ILE	0	-0.039	-0.020	21.288	0.007	0.007	0.000	0.000	0.000	0.000
166	X	167	LYS	1	0.871	0.948	19.949	-0.053	-0.053	0.000	0.000	0.000	0.000
167	X	168	ASP	-1	-0.866	-0.933	18.761	0.102	0.102	0.000	0.000	0.000	0.000
168	X	169	ASP	-1	-0.820	-0.886	17.541	0.127	0.127	0.000	0.000	0.000	0.000
169	X	170	LEU	0	-0.077	-0.035	15.527	0.018	0.018	0.000	0.000	0.000	0.000
170	X	171	GLN	0	-0.049	-0.057	14.064	0.010	0.010	0.000	0.000	0.000	0.000
171	X	172	ASP	-1	-0.892	-0.943	13.358	0.228	0.228	0.000	0.000	0.000	0.000
172	X	173	LYS	1	0.736	0.840	11.803	-0.025	-0.025	0.000	0.000	0.000	0.000
173	X	174	TYR	0	-0.006	-0.002	9.863	0.000	0.000	0.000	0.000	0.000	0.000
174	X	175	VAL	0	-0.062	-0.034	8.645	0.072	0.072	0.000	0.000	0.000	0.000
175	X	176	MET	0	-0.081	-0.039	7.979	0.140	0.140	0.000	0.000	0.000	0.000
176	X	177	ALA	0	0.062	0.061	5.903	0.326	0.326	0.000	0.000	0.000	0.000
177	X	178	TYR	0	-0.135	-0.095	4.802	-0.331	-0.331	0.000	0.000	0.000	0.000
178	X	179	GLY	0	-0.008	0.004	4.535	-0.102	-0.073	0.000	-0.011	-0.018	0.000
179	X	180	ASP	-1	-0.859	-0.921	5.548	0.430	0.430	0.000	0.000	0.000	0.000
180	X	181	LYS	1	1.006	1.020	9.310	-0.181	-0.181	0.000	0.000	0.000	0.000
181	X	182	PRO	0	-0.014	-0.009	12.732	-0.025	-0.025	0.000	0.000	0.000	0.000
182	X	183	PRO	0	-0.018	0.004	13.065	-0.019	-0.019	0.000	0.000	0.000	0.000
183	X	184	SER	0	0.069	0.025	16.233	0.011	0.011	0.000	0.000	0.000	0.000
184	X	185	GLU	-1	-0.931	-0.961	19.756	0.018	0.018	0.000	0.000	0.000	0.000
185	X	186	PHE	0	-0.040	-0.028	20.331	-0.004	-0.004	0.000	0.000	0.000	0.000
186	X	187	GLU	-1	-0.932	-0.955	22.542	0.010	0.010	0.000	0.000	0.000	0.000
187	X	188	MET	0	-0.037	-0.003	24.387	-0.003	-0.003	0.000	0.000	0.000	0.000
188	X	189	GLU	-1	-0.700	-0.814	26.829	-0.006	-0.006	0.000	0.000	0.000	0.000
189	X	190	VAL	0	-0.030	-0.044	29.580	-0.004	-0.004	0.000	0.000	0.000	0.000
190	X	191	LEU	0	0.015	0.016	31.468	0.000	0.000	0.000	0.000	0.000	0.000
191	X	192	ILE	0	-0.040	-0.019	33.268	0.000	0.000	0.000	0.000	0.000	0.000
192	X	193	ALA	0	0.050	0.017	33.191	0.000	0.000	0.000	0.000	0.000	0.000
193	X	194	LYS	1	0.920	0.962	34.028	0.005	0.005	0.000	0.000	0.000	0.000
194	X	195	PRO	0	0.029	0.037	34.193	0.000	0.000	0.000	0.000	0.000	0.000
195	X	196	LYS	1	0.922	0.946	32.075	-0.002	-0.002	0.000	0.000	0.000	0.000
196	X	197	ARG	1	0.876	0.943	33.969	-0.014	-0.014	0.000	0.000	0.000	0.000
197	X	198	PHE	0	-0.018	-0.005	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
198	X	199	ARG	1	1.003	0.993	33.658	-0.024	-0.024	0.000	0.000	0.000	0.000
199	X	200	ILE	0	-0.073	-0.040	34.081	-0.001	-0.001	0.000	0.000	0.000	0.000
200	X	201	LYN	0	0.082	0.060	27.466	0.001	0.001	0.000	0.000	0.000	0.000
201	X	202	PRO	0	0.025	0.021	33.480	-0.001	-0.001	0.000	0.000	0.000	0.000
202	X	203	GLY	0	0.060	0.017	36.500	0.001	0.001	0.000	0.000	0.000	0.000
203	X	204	ILE	0	0.042	0.012	38.522	-0.001	-0.001	0.000	0.000	0.000	0.000
204	X	205	TYR	0	0.060	0.079	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
205	X	206	GLN	0	-0.033	-0.008	28.795	0.002	0.002	0.000	0.000	0.000	0.000
206	X	207	THR	0	0.007	-0.032	33.381	-0.004	-0.004	0.000	0.000	0.000	0.000
207	X	208	ALA	0	-0.025	0.013	28.923	0.003	0.003	0.000	0.000	0.000	0.000
208	X	209	TRP	0	0.070	0.008	29.473	-0.005	-0.005	0.000	0.000	0.000	0.000
209	X	210	HIS	0	-0.079	-0.042	29.320	0.001	0.001	0.000	0.000	0.000	0.000
210	X	211	LEU	0	0.045	0.023	27.381	0.001	0.001	0.000	0.000	0.000	0.000
211	X	212	VAL	0	-0.012	-0.006	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
212	X	213	PHE	0	-0.002	0.003	23.192	0.003	0.003	0.000	0.000	0.000	0.000
213	X	214	ARG	1	0.908	0.969	27.650	0.011	0.011	0.000	0.000	0.000	0.000
214	X	215	ALA	0	-0.018	-0.002	23.068	0.006	0.006	0.000	0.000	0.000	0.000
215	X	216	TYR	0	0.001	-0.001	24.378	-0.010	-0.010	0.000	0.000	0.000	0.000
216	X	217	GLY	0	0.028	-0.003	22.108	0.008	0.008	0.000	0.000	0.000	0.000
217	X	218	ASN	0	0.027	-0.002	15.850	-0.020	-0.020	0.000	0.000	0.000	0.000
218	X	219	ASP	-1	-0.750	-0.876	17.022	-0.071	-0.071	0.000	0.000	0.000	0.000
219	X	220	ASP	-1	-0.897	-0.955	11.368	-0.174	-0.174	0.000	0.000	0.000	0.000
220	X	221	LEU	0	-0.029	-0.006	12.733	0.009	0.009	0.000	0.000	0.000	0.000
221	X	222	LEU	0	0.011	-0.002	14.851	0.006	0.006	0.000	0.000	0.000	0.000
222	X	223	LYS	1	0.881	0.961	10.568	0.264	0.264	0.000	0.000	0.000	0.000
223	X	224	VAL	0	0.033	0.014	10.608	-0.018	-0.018	0.000	0.000	0.000	0.000
224	X	225	GLY	0	0.053	0.030	13.150	0.005	0.005	0.000	0.000	0.000	0.000
225	X	226	TYR	0	-0.072	-0.045	16.566	0.000	0.000	0.000	0.000	0.000	0.000
226	X	227	GLU	-1	-0.808	-0.856	11.050	-0.269	-0.269	0.000	0.000	0.000	0.000
227	X	228	VAL	0	-0.014	0.020	11.788	-0.003	-0.003	0.000	0.000	0.000	0.000
228	X	229	GLY	0	-0.010	0.022	14.958	0.016	0.016	0.000	0.000	0.000	0.000
229	X	230	PHE	0	0.033	0.005	17.566	0.012	0.012	0.000	0.000	0.000	0.000
230	X	231	GLY	0	0.023	-0.005	20.240	-0.003	-0.003	0.000	0.000	0.000	0.000
231	X	232	GLU	-1	-0.749	-0.870	20.075	0.075	0.075	0.000	0.000	0.000	0.000
232	X	233	LYS	1	0.867	0.894	21.642	-0.067	-0.067	0.000	0.000	0.000	0.000
233	X	234	ASN	0	0.044	0.044	18.147	0.005	0.005	0.000	0.000	0.000	0.000
234	X	235	SER	0	0.054	0.024	18.422	-0.007	-0.007	0.000	0.000	0.000	0.000
235	X	236	LEU	0	-0.104	-0.052	20.143	-0.004	-0.004	0.000	0.000	0.000	0.000
236	X	237	GLY	0	0.007	0.013	22.582	-0.004	-0.004	0.000	0.000	0.000	0.000
237	X	238	PHE	0	-0.067	-0.032	22.870	-0.005	-0.005	0.000	0.000	0.000	0.000
238	X	239	GLY	0	0.067	0.028	21.941	0.004	0.004	0.000	0.000	0.000	0.000
239	X	240	MET	0	-0.008	0.051	20.188	-0.001	-0.001	0.000	0.000	0.000	0.000
240	X	241	VAL	0	0.054	0.040	20.721	0.000	0.000	0.000	0.000	0.000	0.000
241	X	242	LYS	1	0.913	0.976	21.765	0.026	0.026	0.000	0.000	0.000	0.000
242	X	243	VAL	0	0.081	0.030	22.929	0.005	0.005	0.000	0.000	0.000	0.000
243	X	244	GLU	-1	-0.988	-1.011	25.383	-0.029	-0.029	0.000	0.000	0.000	0.000
244	X	245	GLY	0	-0.035	-0.008	29.194	-0.003	-0.003	0.000	0.000	0.000	0.000
245	X	246	NME	0	0.023	0.026	31.547	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:2:ACE )