FMO DATABASE

FMODB ID: LJY59

Calculation Name: 3M7M-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M7M

Chain ID: X

ChEMBL ID:

UniProt ID: P0A6Y5

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2861360.632513
FMO2-HF: Nuclear repulsion	2770775.801083
FMO2-HF: Total energy	-90584.831431
FMO2-MP2: Total energy	-90848.818811

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:ILE)

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

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.
-2.932	-0.772	-0.016	-1.016	-1.128	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.041

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	PRO	0	-0.002	0.013	3.805	-0.224	1.936	-0.016	-1.016	-1.128	-0.002
4	X	5	GLN	0	0.005	-0.018	6.366	-0.340	-0.340	0.000	0.000	0.000	0.000
5	X	6	HIS	0	0.001	0.019	8.862	-0.057	-0.057	0.000	0.000	0.000	0.000
6	X	7	ASP	-1	-0.748	-0.848	12.363	-0.239	-0.239	0.000	0.000	0.000	0.000
7	X	8	GLN	0	-0.034	-0.022	8.336	-0.106	-0.106	0.000	0.000	0.000	0.000
8	X	9	LEU	0	0.005	0.009	14.192	0.036	0.036	0.000	0.000	0.000	0.000
9	X	10	HIS	0	0.004	-0.015	10.798	0.027	0.027	0.000	0.000	0.000	0.000
10	X	11	ARG	1	0.867	0.941	15.382	0.355	0.355	0.000	0.000	0.000	0.000
11	X	12	TYR	0	0.026	0.001	16.671	-0.055	-0.055	0.000	0.000	0.000	0.000
12	X	13	LEU	0	-0.029	-0.010	18.734	0.037	0.037	0.000	0.000	0.000	0.000
13	X	14	PHE	0	0.047	0.018	21.069	-0.020	-0.020	0.000	0.000	0.000	0.000
14	X	15	GLU	-1	-0.816	-0.887	21.779	-0.233	-0.233	0.000	0.000	0.000	0.000
15	X	16	ASN	0	-0.120	-0.072	24.459	0.017	0.017	0.000	0.000	0.000	0.000
16	X	17	PHE	0	0.007	0.009	26.353	0.012	0.012	0.000	0.000	0.000	0.000
17	X	18	ALA	0	-0.033	-0.003	27.751	0.009	0.009	0.000	0.000	0.000	0.000
18	X	19	VAL	0	0.033	0.026	25.773	0.010	0.010	0.000	0.000	0.000	0.000
19	X	20	ARG	1	0.784	0.878	23.237	0.201	0.201	0.000	0.000	0.000	0.000
20	X	21	GLY	0	0.027	-0.003	22.122	0.021	0.021	0.000	0.000	0.000	0.000
21	X	22	GLU	-1	-0.812	-0.901	19.281	-0.280	-0.280	0.000	0.000	0.000	0.000
22	X	23	LEU	0	-0.028	0.002	15.343	0.028	0.028	0.000	0.000	0.000	0.000
23	X	24	VAL	0	0.000	-0.005	17.415	-0.034	-0.034	0.000	0.000	0.000	0.000
24	X	25	THR	0	-0.008	0.002	15.814	0.004	0.004	0.000	0.000	0.000	0.000
25	X	26	VAL	0	-0.017	-0.021	18.031	-0.006	-0.006	0.000	0.000	0.000	0.000
26	X	27	SER	0	0.070	0.029	18.239	0.029	0.029	0.000	0.000	0.000	0.000
27	X	28	GLU	-1	-0.922	-0.963	14.964	0.056	0.056	0.000	0.000	0.000	0.000
28	X	29	THR	0	-0.038	-0.038	18.774	0.026	0.026	0.000	0.000	0.000	0.000
29	X	30	LEU	0	-0.011	-0.002	21.089	0.012	0.012	0.000	0.000	0.000	0.000
30	X	31	GLN	0	-0.022	-0.013	19.189	0.015	0.015	0.000	0.000	0.000	0.000
31	X	32	GLN	0	-0.032	-0.031	19.052	0.012	0.012	0.000	0.000	0.000	0.000
32	X	33	ILE	0	-0.047	-0.011	24.320	0.002	0.002	0.000	0.000	0.000	0.000
33	X	34	LEU	0	-0.057	-0.035	26.865	0.002	0.002	0.000	0.000	0.000	0.000
34	X	35	GLU	-1	-0.890	-0.921	25.345	0.054	0.054	0.000	0.000	0.000	0.000
35	X	36	ASN	0	-0.105	-0.069	28.919	-0.002	-0.002	0.000	0.000	0.000	0.000
36	X	37	HIS	0	-0.070	-0.020	31.300	-0.004	-0.004	0.000	0.000	0.000	0.000
37	X	38	ASP	-1	-0.911	-0.956	33.887	0.015	0.015	0.000	0.000	0.000	0.000
38	X	39	TYR	0	-0.003	-0.015	32.496	-0.006	-0.006	0.000	0.000	0.000	0.000
39	X	40	PRO	0	0.035	0.030	35.205	0.002	0.002	0.000	0.000	0.000	0.000
40	X	41	GLN	0	0.068	0.022	30.924	0.000	0.000	0.000	0.000	0.000	0.000
41	X	42	PRO	0	0.073	0.041	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
42	X	43	VAL	0	0.019	0.009	34.907	-0.005	-0.005	0.000	0.000	0.000	0.000
43	X	44	LYS	1	0.857	0.922	30.527	-0.002	-0.002	0.000	0.000	0.000	0.000
44	X	45	ASN	0	-0.012	-0.001	30.282	0.000	0.000	0.000	0.000	0.000	0.000
45	X	46	VAL	0	0.074	0.029	30.846	-0.008	-0.008	0.000	0.000	0.000	0.000
46	X	47	LEU	0	-0.037	-0.011	30.104	-0.006	-0.006	0.000	0.000	0.000	0.000
47	X	48	ALA	0	0.009	0.002	26.719	-0.007	-0.007	0.000	0.000	0.000	0.000
48	X	49	GLU	-1	-0.859	-0.944	27.051	-0.093	-0.093	0.000	0.000	0.000	0.000
49	X	50	LEU	0	0.016	0.000	28.907	-0.010	-0.010	0.000	0.000	0.000	0.000
50	X	51	LEU	0	-0.041	0.012	23.497	-0.007	-0.007	0.000	0.000	0.000	0.000
51	X	52	VAL	0	-0.003	0.005	23.342	-0.013	-0.013	0.000	0.000	0.000	0.000
52	X	53	ALA	0	0.017	0.011	25.096	-0.014	-0.014	0.000	0.000	0.000	0.000
53	X	54	THR	0	-0.020	-0.040	27.205	-0.003	-0.003	0.000	0.000	0.000	0.000
54	X	55	SER	0	-0.035	-0.009	21.743	-0.012	-0.012	0.000	0.000	0.000	0.000
55	X	56	LEU	0	0.040	0.017	22.197	-0.013	-0.013	0.000	0.000	0.000	0.000
56	X	57	LEU	0	0.027	0.009	24.561	-0.005	-0.005	0.000	0.000	0.000	0.000
57	X	58	THR	0	-0.052	-0.039	24.718	0.005	0.005	0.000	0.000	0.000	0.000
58	X	59	ALA	0	-0.055	-0.017	21.680	-0.003	-0.003	0.000	0.000	0.000	0.000
59	X	60	THR	0	0.003	-0.009	23.571	-0.007	-0.007	0.000	0.000	0.000	0.000
60	X	61	LEU	0	0.005	0.017	26.295	0.004	0.004	0.000	0.000	0.000	0.000
61	X	62	LYS	1	0.941	0.959	26.880	0.158	0.158	0.000	0.000	0.000	0.000
62	X	63	PHE	0	-0.037	-0.019	27.588	0.012	0.012	0.000	0.000	0.000	0.000
63	X	64	ASP	-1	-0.823	-0.902	27.189	-0.123	-0.123	0.000	0.000	0.000	0.000
64	X	65	GLY	0	0.030	0.035	28.427	0.011	0.011	0.000	0.000	0.000	0.000
65	X	66	ASP	-1	-0.925	-0.973	28.935	-0.080	-0.080	0.000	0.000	0.000	0.000
66	X	67	ILE	0	-0.014	-0.011	28.593	0.002	0.002	0.000	0.000	0.000	0.000
67	X	68	THR	0	-0.079	-0.034	31.183	0.002	0.002	0.000	0.000	0.000	0.000
68	X	69	VAL	0	0.056	0.035	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
69	X	70	GLN	0	-0.040	-0.022	33.412	0.002	0.002	0.000	0.000	0.000	0.000
70	X	71	LEU	0	0.069	0.054	35.681	0.000	0.000	0.000	0.000	0.000	0.000
71	X	72	GLN	0	-0.020	-0.026	38.200	0.002	0.002	0.000	0.000	0.000	0.000
72	X	73	GLY	0	0.075	0.028	41.794	-0.002	-0.002	0.000	0.000	0.000	0.000
73	X	74	ASP	-1	-0.888	-0.924	45.081	-0.028	-0.028	0.000	0.000	0.000	0.000
74	X	75	GLY	0	0.040	0.030	44.862	0.001	0.001	0.000	0.000	0.000	0.000
75	X	76	PRO	0	-0.046	-0.007	43.811	0.002	0.002	0.000	0.000	0.000	0.000
76	X	77	MET	0	0.015	0.014	37.338	0.003	0.003	0.000	0.000	0.000	0.000
77	X	78	ASN	0	-0.001	0.006	41.677	-0.002	-0.002	0.000	0.000	0.000	0.000
78	X	79	LEU	0	-0.040	-0.028	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
79	X	80	ALA	0	0.007	0.005	34.883	0.004	0.004	0.000	0.000	0.000	0.000
80	X	81	VAL	0	-0.020	-0.010	34.196	-0.004	-0.004	0.000	0.000	0.000	0.000
81	X	82	ILE	0	0.038	0.029	27.685	0.006	0.006	0.000	0.000	0.000	0.000
82	X	83	ASN	0	-0.051	-0.034	29.844	0.007	0.007	0.000	0.000	0.000	0.000
83	X	84	GLY	0	0.093	0.032	26.898	0.002	0.002	0.000	0.000	0.000	0.000
84	X	85	ASN	0	-0.019	-0.008	24.700	-0.004	-0.004	0.000	0.000	0.000	0.000
85	X	86	ASN	0	0.051	0.037	24.834	-0.003	-0.003	0.000	0.000	0.000	0.000
86	X	87	ASN	0	-0.067	-0.040	21.674	-0.030	-0.030	0.000	0.000	0.000	0.000
87	X	88	GLN	0	0.043	0.033	19.409	0.008	0.008	0.000	0.000	0.000	0.000
88	X	89	GLN	0	-0.019	-0.014	21.360	0.010	0.010	0.000	0.000	0.000	0.000
89	X	90	MET	0	-0.015	0.003	22.777	0.009	0.009	0.000	0.000	0.000	0.000
90	X	91	ARG	1	0.865	0.928	24.890	0.047	0.047	0.000	0.000	0.000	0.000
91	X	92	GLY	0	0.034	0.014	27.658	-0.006	-0.006	0.000	0.000	0.000	0.000
92	X	93	VAL	0	-0.064	-0.019	30.416	0.008	0.008	0.000	0.000	0.000	0.000
93	X	94	ALA	0	0.076	0.037	33.433	-0.006	-0.006	0.000	0.000	0.000	0.000
94	X	95	ARG	1	0.814	0.910	36.240	0.022	0.022	0.000	0.000	0.000	0.000
95	X	96	VAL	0	0.044	0.020	39.454	-0.002	-0.002	0.000	0.000	0.000	0.000
96	X	97	GLN	0	-0.089	-0.045	42.149	0.003	0.003	0.000	0.000	0.000	0.000
97	X	98	GLY	0	-0.029	-0.023	45.396	0.001	0.001	0.000	0.000	0.000	0.000
98	X	99	GLU	-1	-0.931	-0.960	45.407	-0.007	-0.007	0.000	0.000	0.000	0.000
99	X	100	ILE	0	-0.011	-0.012	40.340	-0.003	-0.003	0.000	0.000	0.000	0.000
100	X	101	PRO	0	-0.016	-0.008	43.119	0.002	0.002	0.000	0.000	0.000	0.000
101	X	102	GLU	-1	-0.904	-0.952	40.941	-0.011	-0.011	0.000	0.000	0.000	0.000
102	X	103	ASN	0	-0.069	-0.045	38.475	-0.002	-0.002	0.000	0.000	0.000	0.000
103	X	104	ALA	0	-0.031	-0.008	40.415	-0.002	-0.002	0.000	0.000	0.000	0.000
104	X	105	ASP	-1	-0.758	-0.864	39.217	-0.042	-0.042	0.000	0.000	0.000	0.000
105	X	106	LEU	0	0.047	0.019	36.754	0.003	0.003	0.000	0.000	0.000	0.000
106	X	107	LYS	1	0.851	0.919	39.478	0.051	0.051	0.000	0.000	0.000	0.000
107	X	108	THR	0	-0.091	-0.046	42.863	0.004	0.004	0.000	0.000	0.000	0.000
108	X	109	LEU	0	-0.050	-0.037	37.557	0.003	0.003	0.000	0.000	0.000	0.000
109	X	110	VAL	0	-0.043	-0.021	39.548	0.003	0.003	0.000	0.000	0.000	0.000
110	X	111	GLY	0	0.028	0.020	42.705	0.000	0.000	0.000	0.000	0.000	0.000
111	X	112	ASN	0	-0.087	-0.066	45.198	-0.003	-0.003	0.000	0.000	0.000	0.000
112	X	113	GLY	0	-0.045	-0.020	44.955	0.000	0.000	0.000	0.000	0.000	0.000
113	X	114	TYR	0	-0.023	-0.016	42.108	0.000	0.000	0.000	0.000	0.000	0.000
114	X	115	VAL	0	0.022	0.019	35.243	0.002	0.002	0.000	0.000	0.000	0.000
115	X	116	VAL	0	-0.062	-0.031	38.095	0.000	0.000	0.000	0.000	0.000	0.000
116	X	117	ILE	0	0.046	0.012	33.284	-0.002	-0.002	0.000	0.000	0.000	0.000
117	X	118	THR	0	-0.067	-0.026	35.617	0.002	0.002	0.000	0.000	0.000	0.000
118	X	119	ILE	0	0.051	0.018	32.203	-0.004	-0.004	0.000	0.000	0.000	0.000
119	X	120	THR	0	-0.051	-0.040	34.099	0.007	0.007	0.000	0.000	0.000	0.000
120	X	121	PRO	0	0.030	0.013	32.762	0.000	0.000	0.000	0.000	0.000	0.000
121	X	122	SER	0	-0.058	-0.053	31.097	0.007	0.007	0.000	0.000	0.000	0.000
122	X	123	GLU	-1	-1.002	-0.997	33.776	-0.054	-0.054	0.000	0.000	0.000	0.000
123	X	124	GLY	0	0.008	0.006	36.335	-0.005	-0.005	0.000	0.000	0.000	0.000
124	X	125	GLU	-1	-0.914	-0.922	38.596	-0.065	-0.065	0.000	0.000	0.000	0.000
125	X	126	ARG	1	0.838	0.905	38.121	0.056	0.056	0.000	0.000	0.000	0.000
126	X	127	TYR	0	-0.056	-0.044	35.398	0.000	0.000	0.000	0.000	0.000	0.000
127	X	128	GLN	0	0.022	-0.002	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
128	X	129	GLY	0	0.067	0.059	37.847	0.002	0.002	0.000	0.000	0.000	0.000
129	X	130	VAL	0	-0.075	-0.057	38.843	0.003	0.003	0.000	0.000	0.000	0.000
130	X	131	VAL	0	0.030	0.023	37.559	0.000	0.000	0.000	0.000	0.000	0.000
131	X	132	GLY	0	0.018	0.014	40.998	0.002	0.002	0.000	0.000	0.000	0.000
132	X	133	LEU	0	0.007	0.014	39.509	-0.003	-0.003	0.000	0.000	0.000	0.000
133	X	134	GLU	-1	-0.915	-0.977	42.223	-0.048	-0.048	0.000	0.000	0.000	0.000
134	X	135	GLY	0	-0.017	-0.002	40.007	0.002	0.002	0.000	0.000	0.000	0.000
135	X	136	ASP	-1	-0.938	-0.963	37.966	-0.064	-0.064	0.000	0.000	0.000	0.000
136	X	137	THR	0	-0.045	-0.032	33.235	0.002	0.002	0.000	0.000	0.000	0.000
137	X	138	LEU	0	0.024	0.012	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	139	ALA	0	0.009	-0.002	30.724	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	140	ALA	0	0.040	0.021	32.421	-0.003	-0.003	0.000	0.000	0.000	0.000
140	X	141	ASP	-1	-0.850	-0.926	35.670	-0.066	-0.066	0.000	0.000	0.000	0.000
141	X	142	LEU	0	-0.032	-0.022	31.606	0.000	0.000	0.000	0.000	0.000	0.000
142	X	143	GLU	-1	-0.790	-0.871	31.797	-0.120	-0.120	0.000	0.000	0.000	0.000
143	X	144	ASP	-1	-0.828	-0.891	34.679	-0.071	-0.071	0.000	0.000	0.000	0.000
144	X	145	TYR	0	-0.055	-0.053	36.051	0.003	0.003	0.000	0.000	0.000	0.000
145	X	146	PHE	0	0.020	-0.012	32.417	0.000	0.000	0.000	0.000	0.000	0.000
146	X	147	MET	0	-0.032	0.006	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	148	ARG	1	0.723	0.831	38.454	0.071	0.071	0.000	0.000	0.000	0.000
148	X	149	SER	0	-0.067	-0.043	39.659	0.005	0.005	0.000	0.000	0.000	0.000
149	X	150	GLU	-1	-0.877	-0.907	35.865	-0.087	-0.087	0.000	0.000	0.000	0.000
150	X	151	GLU	-1	-1.004	-0.986	37.589	-0.080	-0.080	0.000	0.000	0.000	0.000
151	X	152	LEU	0	-0.038	-0.005	31.209	-0.003	-0.003	0.000	0.000	0.000	0.000
152	X	153	PRO	0	0.011	-0.001	33.679	-0.003	-0.003	0.000	0.000	0.000	0.000
153	X	154	THR	0	0.017	-0.010	29.244	-0.014	-0.014	0.000	0.000	0.000	0.000
154	X	155	ARG	1	0.757	0.855	28.978	0.128	0.128	0.000	0.000	0.000	0.000
155	X	156	LEU	0	-0.004	-0.012	27.591	-0.015	-0.015	0.000	0.000	0.000	0.000
156	X	157	PHE	0	0.009	0.003	24.793	0.013	0.013	0.000	0.000	0.000	0.000
157	X	158	ILE	0	-0.003	-0.004	24.685	-0.016	-0.016	0.000	0.000	0.000	0.000
158	X	159	ARG	1	0.781	0.888	23.048	0.149	0.149	0.000	0.000	0.000	0.000
159	X	160	THR	0	0.026	0.001	24.323	-0.003	-0.003	0.000	0.000	0.000	0.000
160	X	161	GLY	0	-0.029	-0.013	25.337	0.001	0.001	0.000	0.000	0.000	0.000
161	X	162	ASP	-1	-0.914	-0.951	24.570	-0.010	-0.010	0.000	0.000	0.000	0.000
162	X	163	VAL	0	0.030	0.012	18.393	-0.001	-0.001	0.000	0.000	0.000	0.000
163	X	164	ASP	-1	-0.931	-0.966	18.107	0.137	0.137	0.000	0.000	0.000	0.000
164	X	165	GLY	0	-0.057	-0.029	21.695	0.015	0.015	0.000	0.000	0.000	0.000
165	X	166	LYS	1	0.851	0.933	19.837	-0.104	-0.104	0.000	0.000	0.000	0.000
166	X	167	PRO	0	0.038	0.031	23.510	-0.009	-0.009	0.000	0.000	0.000	0.000
167	X	168	ALA	0	-0.025	-0.019	20.865	0.001	0.001	0.000	0.000	0.000	0.000
168	X	169	ALA	0	0.023	-0.018	21.465	0.003	0.003	0.000	0.000	0.000	0.000
169	X	170	GLY	0	0.072	0.031	20.380	-0.016	-0.016	0.000	0.000	0.000	0.000
170	X	171	GLY	0	-0.004	-0.013	20.758	0.029	0.029	0.000	0.000	0.000	0.000
171	X	172	MET	0	-0.037	0.004	19.832	-0.042	-0.042	0.000	0.000	0.000	0.000
172	X	173	LEU	0	-0.034	0.002	22.460	0.027	0.027	0.000	0.000	0.000	0.000
173	X	174	LEU	0	0.012	0.014	23.556	-0.021	-0.021	0.000	0.000	0.000	0.000
174	X	175	GLN	0	-0.005	-0.028	26.097	0.009	0.009	0.000	0.000	0.000	0.000
175	X	176	VAL	0	0.038	0.029	28.052	-0.012	-0.012	0.000	0.000	0.000	0.000
176	X	177	MET	0	-0.016	0.003	26.875	-0.002	-0.002	0.000	0.000	0.000	0.000
177	X	178	PRO	0	0.034	0.016	30.094	0.009	0.009	0.000	0.000	0.000	0.000
178	X	179	ALA	0	-0.044	-0.042	33.253	-0.002	-0.002	0.000	0.000	0.000	0.000
179	X	180	GLN	0	-0.042	-0.022	28.908	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	181	ASN	0	-0.064	-0.034	33.644	0.001	0.001	0.000	0.000	0.000	0.000
181	X	182	ALA	0	0.071	0.059	31.545	0.002	0.002	0.000	0.000	0.000	0.000
182	X	183	GLN	0	-0.067	-0.034	33.291	0.012	0.012	0.000	0.000	0.000	0.000
183	X	184	GLN	0	-0.040	-0.032	33.752	-0.005	-0.005	0.000	0.000	0.000	0.000
184	X	185	ASP	-1	-0.904	-0.948	34.390	-0.103	-0.103	0.000	0.000	0.000	0.000
185	X	186	ASP	-1	-0.864	-0.946	30.378	-0.137	-0.137	0.000	0.000	0.000	0.000
186	X	187	PHE	0	-0.032	-0.004	29.139	-0.011	-0.011	0.000	0.000	0.000	0.000
187	X	188	ASP	-1	-0.802	-0.901	30.232	-0.117	-0.117	0.000	0.000	0.000	0.000
188	X	189	HIS	0	-0.056	-0.013	30.608	-0.001	-0.001	0.000	0.000	0.000	0.000
189	X	190	LEU	0	0.017	0.011	24.532	-0.005	-0.005	0.000	0.000	0.000	0.000
190	X	191	ALA	0	-0.016	-0.005	26.635	-0.011	-0.011	0.000	0.000	0.000	0.000
191	X	192	THR	0	-0.022	-0.030	28.485	0.001	0.001	0.000	0.000	0.000	0.000
192	X	193	LEU	0	-0.050	-0.009	23.744	0.002	0.002	0.000	0.000	0.000	0.000
193	X	194	THR	0	0.023	0.007	23.408	-0.013	-0.013	0.000	0.000	0.000	0.000
194	X	195	GLU	-1	-0.860	-0.909	24.813	-0.125	-0.125	0.000	0.000	0.000	0.000
195	X	196	THR	0	-0.120	-0.064	25.191	0.005	0.005	0.000	0.000	0.000	0.000
196	X	197	ILE	0	-0.006	0.017	19.392	0.002	0.002	0.000	0.000	0.000	0.000
197	X	198	LYS	1	0.831	0.894	22.485	0.185	0.185	0.000	0.000	0.000	0.000
198	X	199	THR	0	0.019	-0.015	21.961	-0.017	-0.017	0.000	0.000	0.000	0.000
199	X	200	GLU	-1	-0.863	-0.905	19.375	-0.091	-0.091	0.000	0.000	0.000	0.000
200	X	201	GLU	-1	-0.769	-0.875	17.935	-0.205	-0.205	0.000	0.000	0.000	0.000
201	X	202	LEU	0	-0.008	0.003	16.744	-0.037	-0.037	0.000	0.000	0.000	0.000
202	X	203	LEU	0	-0.050	-0.009	17.811	-0.010	-0.010	0.000	0.000	0.000	0.000
203	X	204	THR	0	-0.071	-0.052	15.766	0.007	0.007	0.000	0.000	0.000	0.000
204	X	205	LEU	0	-0.047	-0.001	12.892	0.012	0.012	0.000	0.000	0.000	0.000
205	X	206	PRO	0	0.000	0.009	8.433	-0.033	-0.033	0.000	0.000	0.000	0.000
206	X	207	ALA	0	0.093	0.036	10.353	0.020	0.020	0.000	0.000	0.000	0.000
207	X	208	ASN	0	0.021	0.004	7.785	-0.021	-0.021	0.000	0.000	0.000	0.000
208	X	209	GLU	-1	-0.833	-0.905	10.972	-0.312	-0.312	0.000	0.000	0.000	0.000
209	X	210	VAL	0	-0.009	0.001	12.416	0.087	0.087	0.000	0.000	0.000	0.000
210	X	211	LEU	0	0.036	0.011	13.696	0.050	0.050	0.000	0.000	0.000	0.000
211	X	212	TRP	0	-0.016	0.008	13.496	0.055	0.055	0.000	0.000	0.000	0.000
212	X	213	ARG	1	0.759	0.833	15.530	0.321	0.321	0.000	0.000	0.000	0.000
213	X	214	LEU	0	-0.054	-0.009	18.134	0.033	0.033	0.000	0.000	0.000	0.000
214	X	215	TYR	0	0.062	0.006	18.331	0.022	0.022	0.000	0.000	0.000	0.000
215	X	216	HIS	1	0.741	0.868	17.495	0.251	0.251	0.000	0.000	0.000	0.000
216	X	217	GLU	-1	-0.894	-0.941	18.626	-0.201	-0.201	0.000	0.000	0.000	0.000
217	X	218	GLU	-1	-0.932	-0.958	20.796	-0.197	-0.197	0.000	0.000	0.000	0.000
218	X	219	GLU	-1	-0.980	-0.979	20.127	-0.292	-0.292	0.000	0.000	0.000	0.000
219	X	220	VAL	0	-0.029	-0.028	17.178	0.011	0.011	0.000	0.000	0.000	0.000
220	X	221	THR	0	-0.058	-0.044	17.105	-0.045	-0.045	0.000	0.000	0.000	0.000
221	X	222	VAL	0	-0.040	-0.030	12.460	0.015	0.015	0.000	0.000	0.000	0.000
222	X	223	TYR	0	-0.048	-0.029	14.234	-0.010	-0.010	0.000	0.000	0.000	0.000
223	X	224	ASP	-1	-0.936	-0.972	12.393	-0.657	-0.657	0.000	0.000	0.000	0.000
224	X	225	PRO	0	-0.049	-0.019	9.415	0.054	0.054	0.000	0.000	0.000	0.000
225	X	226	GLN	0	-0.025	-0.004	12.712	0.045	0.045	0.000	0.000	0.000	0.000
226	X	227	ASP	-1	-0.875	-0.940	12.270	-0.428	-0.428	0.000	0.000	0.000	0.000
227	X	228	VAL	0	-0.003	-0.005	15.013	0.026	0.026	0.000	0.000	0.000	0.000
228	X	229	GLU	-1	-0.855	-0.907	17.190	-0.066	-0.066	0.000	0.000	0.000	0.000
229	X	230	PHE	0	0.036	0.017	19.340	-0.004	-0.004	0.000	0.000	0.000	0.000
230	X	231	LYS	1	0.879	0.955	22.572	0.069	0.069	0.000	0.000	0.000	0.000
231	X	232	CYS	0	-0.041	-0.025	25.132	0.004	0.004	0.000	0.000	0.000	0.000

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