FMO DATABASE

FMODB ID: 4971N

Calculation Name: 2FWM-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FWM

Chain ID: X

ChEMBL ID:

UniProt ID: P15047

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	212
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2262395.766901
FMO2-HF: Nuclear repulsion	2184202.679522
FMO2-HF: Total energy	-78193.087379
FMO2-MP2: Total energy	-78420.074807

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:1:MET)

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

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.
-9.04	-1.578	8.296	-4.154	-11.604	-0.008

Interaction energy analysis for fragmet #1(X:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.045

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	3	PHE	0	-0.075	-0.045	2.643	-4.089	-1.346	1.347	-1.228	-2.862	-0.001
4	X	4	SER	0	0.005	-0.024	5.752	0.435	0.435	0.000	0.000	0.000	0.000
5	X	5	GLY	0	-0.040	-0.017	8.924	-0.198	-0.198	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.865	0.955	7.307	0.696	0.696	0.000	0.000	0.000	0.000
7	X	7	ASN	0	-0.041	-0.025	10.756	0.175	0.175	0.000	0.000	0.000	0.000
8	X	8	VAL	0	0.001	-0.009	8.521	-0.014	-0.014	0.000	0.000	0.000	0.000
9	X	9	TRP	0	0.020	0.005	12.005	-0.045	-0.045	0.000	0.000	0.000	0.000
10	X	10	VAL	0	0.011	0.006	11.758	0.079	0.079	0.000	0.000	0.000	0.000
11	X	11	THR	0	0.045	0.023	14.835	-0.061	-0.061	0.000	0.000	0.000	0.000
12	X	12	GLY	0	-0.019	-0.021	17.513	0.049	0.049	0.000	0.000	0.000	0.000
13	X	13	ALA	0	-0.019	-0.002	16.455	0.027	0.027	0.000	0.000	0.000	0.000
14	X	14	GLY	0	0.043	0.022	17.593	0.012	0.012	0.000	0.000	0.000	0.000
15	X	15	LYS	1	0.842	0.901	19.756	-0.421	-0.421	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.011	0.000	18.365	0.033	0.033	0.000	0.000	0.000	0.000
17	X	17	ILE	0	0.029	0.001	13.645	0.038	0.038	0.000	0.000	0.000	0.000
18	X	18	GLY	0	0.065	0.049	13.734	0.138	0.138	0.000	0.000	0.000	0.000
19	X	19	TYR	0	-0.008	0.015	14.111	0.086	0.086	0.000	0.000	0.000	0.000
20	X	20	ALA	0	0.011	0.000	12.083	0.051	0.051	0.000	0.000	0.000	0.000
21	X	21	THR	0	-0.031	-0.040	9.349	0.206	0.206	0.000	0.000	0.000	0.000
22	X	22	ALA	0	-0.014	-0.001	9.222	0.244	0.244	0.000	0.000	0.000	0.000
23	X	23	LEU	0	0.033	0.006	10.443	0.056	0.056	0.000	0.000	0.000	0.000
24	X	24	ALA	0	-0.007	0.008	6.209	0.058	0.058	0.000	0.000	0.000	0.000
25	X	25	PHE	0	0.001	-0.019	5.784	0.823	0.823	0.000	0.000	0.000	0.000
26	X	26	VAL	0	-0.012	0.003	6.840	0.046	0.046	0.000	0.000	0.000	0.000
27	X	27	GLU	-1	-0.918	-0.958	6.461	0.836	0.836	0.000	0.000	0.000	0.000
28	X	28	ALA	0	-0.084	-0.029	3.030	-0.313	0.671	0.197	-0.455	-0.728	0.002
29	X	29	GLY	0	0.045	0.022	4.553	-1.476	-1.446	0.000	-0.024	-0.006	0.000
30	X	30	ALA	0	-0.035	-0.002	7.259	-0.422	-0.422	0.000	0.000	0.000	0.000
31	X	31	LYS	1	0.937	0.966	8.913	-0.295	-0.295	0.000	0.000	0.000	0.000
32	X	32	VAL	0	-0.010	-0.012	10.207	0.004	0.004	0.000	0.000	0.000	0.000
33	X	33	THR	0	-0.048	-0.017	12.984	-0.103	-0.103	0.000	0.000	0.000	0.000
34	X	34	GLY	0	0.000	-0.006	15.768	0.066	0.066	0.000	0.000	0.000	0.000
35	X	35	PHE	0	0.010	-0.011	17.162	-0.055	-0.055	0.000	0.000	0.000	0.000
36	X	36	ASP	-1	-0.811	-0.903	20.182	0.443	0.443	0.000	0.000	0.000	0.000
37	X	37	GLN	0	-0.042	-0.026	22.799	-0.020	-0.020	0.000	0.000	0.000	0.000
38	X	38	ALA	0	0.007	0.000	25.719	-0.024	-0.024	0.000	0.000	0.000	0.000
39	X	39	PHE	0	-0.035	-0.015	19.999	0.029	0.029	0.000	0.000	0.000	0.000
40	X	40	THR	0	-0.049	-0.010	24.866	-0.018	-0.018	0.000	0.000	0.000	0.000
41	X	41	GLN	0	-0.009	-0.013	20.663	-0.005	-0.005	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.854	-0.928	25.658	0.178	0.178	0.000	0.000	0.000	0.000
43	X	43	GLN	0	-0.062	-0.032	21.742	-0.016	-0.016	0.000	0.000	0.000	0.000
44	X	44	TYR	0	-0.004	-0.010	18.451	0.009	0.009	0.000	0.000	0.000	0.000
45	X	45	PRO	0	-0.009	0.003	14.596	-0.036	-0.036	0.000	0.000	0.000	0.000
46	X	46	PHE	0	0.008	0.005	13.897	0.045	0.045	0.000	0.000	0.000	0.000
47	X	47	ALA	0	0.021	0.019	15.864	-0.054	-0.054	0.000	0.000	0.000	0.000
48	X	48	THR	0	-0.007	0.000	18.113	0.047	0.047	0.000	0.000	0.000	0.000
49	X	49	GLU	-1	-0.799	-0.877	20.730	0.194	0.194	0.000	0.000	0.000	0.000
50	X	50	VAL	0	-0.026	-0.017	22.955	0.025	0.025	0.000	0.000	0.000	0.000
51	X	51	MET	0	-0.006	-0.005	22.208	-0.019	-0.019	0.000	0.000	0.000	0.000
52	X	52	ASP	-1	-0.842	-0.900	24.543	0.277	0.277	0.000	0.000	0.000	0.000
53	X	53	VAL	0	-0.005	-0.002	22.298	-0.012	-0.012	0.000	0.000	0.000	0.000
54	X	54	ALA	0	0.009	0.004	25.604	-0.011	-0.011	0.000	0.000	0.000	0.000
55	X	55	ASP	-1	-0.878	-0.914	29.018	0.156	0.156	0.000	0.000	0.000	0.000
56	X	56	ALA	0	0.038	0.002	29.824	0.005	0.005	0.000	0.000	0.000	0.000
57	X	57	ALA	0	0.004	0.005	30.613	0.000	0.000	0.000	0.000	0.000	0.000
58	X	58	GLN	0	0.005	-0.005	28.693	0.010	0.010	0.000	0.000	0.000	0.000
59	X	59	VAL	0	0.002	-0.014	25.032	0.006	0.006	0.000	0.000	0.000	0.000
60	X	60	ALA	0	-0.024	-0.013	26.910	0.004	0.004	0.000	0.000	0.000	0.000
61	X	61	GLN	0	-0.014	-0.008	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
62	X	62	VAL	0	0.000	0.009	24.073	-0.005	-0.005	0.000	0.000	0.000	0.000
63	X	63	CYS	0	-0.012	-0.014	23.836	0.011	0.011	0.000	0.000	0.000	0.000
64	X	64	GLN	0	-0.054	-0.033	24.851	-0.014	-0.014	0.000	0.000	0.000	0.000
65	X	65	ARG	1	0.827	0.898	25.043	-0.197	-0.197	0.000	0.000	0.000	0.000
66	X	66	LEU	0	0.016	0.004	21.229	-0.004	-0.004	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.065	-0.047	21.321	-0.006	-0.006	0.000	0.000	0.000	0.000
68	X	68	ALA	0	-0.067	-0.020	23.754	-0.016	-0.016	0.000	0.000	0.000	0.000
69	X	69	GLU	-1	-0.933	-0.961	23.692	0.134	0.134	0.000	0.000	0.000	0.000
70	X	70	THR	0	-0.081	-0.030	18.612	0.002	0.002	0.000	0.000	0.000	0.000
71	X	71	GLU	-1	-0.934	-0.960	18.932	-0.028	-0.028	0.000	0.000	0.000	0.000
72	X	72	ARG	1	0.826	0.885	13.879	0.013	0.013	0.000	0.000	0.000	0.000
73	X	73	LEU	0	-0.031	0.005	14.890	0.025	0.025	0.000	0.000	0.000	0.000
74	X	74	ASP	-1	-0.784	-0.869	10.900	0.023	0.023	0.000	0.000	0.000	0.000
75	X	75	ALA	0	0.000	-0.011	10.086	0.025	0.025	0.000	0.000	0.000	0.000
76	X	76	LEU	0	-0.001	0.021	12.104	-0.002	-0.002	0.000	0.000	0.000	0.000
77	X	77	VAL	0	0.020	0.004	10.894	0.047	0.047	0.000	0.000	0.000	0.000
78	X	78	ASN	0	-0.036	-0.023	14.042	-0.081	-0.081	0.000	0.000	0.000	0.000
79	X	79	ALA	0	0.025	-0.006	15.236	0.034	0.034	0.000	0.000	0.000	0.000
80	X	80	ALA	0	-0.020	0.013	17.370	-0.024	-0.024	0.000	0.000	0.000	0.000
81	X	81	GLY	0	-0.010	-0.018	21.067	0.002	0.002	0.000	0.000	0.000	0.000
82	X	82	ILE	0	-0.041	-0.011	23.389	0.001	0.001	0.000	0.000	0.000	0.000
83	X	83	LEU	0	0.008	-0.006	26.074	-0.001	-0.001	0.000	0.000	0.000	0.000
84	X	84	ARG	1	0.901	0.956	27.933	-0.225	-0.225	0.000	0.000	0.000	0.000
85	X	85	MET	0	-0.032	-0.016	30.371	0.003	0.003	0.000	0.000	0.000	0.000
86	X	86	GLY	0	0.041	0.014	33.239	-0.008	-0.008	0.000	0.000	0.000	0.000
87	X	87	ALA	0	0.001	0.006	36.285	0.005	0.005	0.000	0.000	0.000	0.000
88	X	88	THR	0	0.016	-0.012	37.912	0.004	0.004	0.000	0.000	0.000	0.000
89	X	89	ASP	-1	-0.936	-0.954	38.935	0.113	0.113	0.000	0.000	0.000	0.000
90	X	90	GLN	0	-0.032	-0.020	41.110	-0.001	-0.001	0.000	0.000	0.000	0.000
91	X	91	LEU	0	-0.040	0.005	34.968	0.001	0.001	0.000	0.000	0.000	0.000
92	X	92	SER	0	0.007	-0.014	38.749	-0.007	-0.007	0.000	0.000	0.000	0.000
93	X	93	LYS	1	0.993	0.958	38.683	-0.099	-0.099	0.000	0.000	0.000	0.000
94	X	94	GLU	-1	-0.861	-0.920	37.378	0.151	0.151	0.000	0.000	0.000	0.000
95	X	95	ASP	-1	-0.793	-0.878	35.036	0.176	0.176	0.000	0.000	0.000	0.000
96	X	96	TRP	0	-0.022	0.002	33.918	0.016	0.016	0.000	0.000	0.000	0.000
97	X	97	GLN	0	0.007	-0.016	34.001	0.013	0.013	0.000	0.000	0.000	0.000
98	X	98	GLN	0	0.028	0.028	32.243	0.020	0.020	0.000	0.000	0.000	0.000
99	X	99	THR	0	-0.037	-0.034	29.258	0.020	0.020	0.000	0.000	0.000	0.000
100	X	100	PHE	0	-0.003	-0.011	28.904	0.020	0.020	0.000	0.000	0.000	0.000
101	X	101	ALA	0	-0.004	0.008	29.531	0.009	0.009	0.000	0.000	0.000	0.000
102	X	102	VAL	0	0.014	0.003	25.442	0.009	0.009	0.000	0.000	0.000	0.000
103	X	103	ASN	0	-0.073	-0.041	24.745	0.041	0.041	0.000	0.000	0.000	0.000
104	X	104	VAL	0	-0.016	-0.010	24.482	0.018	0.018	0.000	0.000	0.000	0.000
105	X	105	GLY	0	0.021	0.008	26.310	0.003	0.003	0.000	0.000	0.000	0.000
106	X	106	GLY	0	0.050	0.021	25.155	-0.005	-0.005	0.000	0.000	0.000	0.000
107	X	107	ALA	0	0.005	-0.004	21.755	0.005	0.005	0.000	0.000	0.000	0.000
108	X	108	PHE	0	0.004	0.007	23.131	-0.006	-0.006	0.000	0.000	0.000	0.000
109	X	109	ASN	0	-0.009	-0.012	26.203	-0.027	-0.027	0.000	0.000	0.000	0.000
110	X	110	LEU	0	0.034	0.012	20.629	-0.012	-0.012	0.000	0.000	0.000	0.000
111	X	111	PHE	0	-0.015	-0.002	19.170	-0.006	-0.006	0.000	0.000	0.000	0.000
112	X	112	GLN	0	-0.010	-0.013	23.743	-0.030	-0.030	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.017	0.007	24.895	-0.026	-0.026	0.000	0.000	0.000	0.000
114	X	114	THR	0	-0.006	-0.015	20.309	-0.003	-0.003	0.000	0.000	0.000	0.000
115	X	115	MET	0	-0.035	0.001	22.179	-0.007	-0.007	0.000	0.000	0.000	0.000
116	X	116	ASN	0	0.031	0.001	23.366	-0.017	-0.017	0.000	0.000	0.000	0.000
117	X	117	GLN	0	0.020	0.032	20.147	-0.027	-0.027	0.000	0.000	0.000	0.000
118	X	118	PHE	0	0.034	0.001	15.485	-0.025	-0.025	0.000	0.000	0.000	0.000
119	X	119	ARG	1	0.911	0.954	20.301	-0.138	-0.138	0.000	0.000	0.000	0.000
120	X	120	ARG	1	0.847	0.919	23.146	-0.101	-0.101	0.000	0.000	0.000	0.000
121	X	121	GLN	0	-0.024	-0.019	16.610	-0.024	-0.024	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.857	0.950	19.701	-0.024	-0.024	0.000	0.000	0.000	0.000
123	X	123	GLY	0	0.093	0.056	16.024	-0.043	-0.043	0.000	0.000	0.000	0.000
124	X	124	GLY	0	0.012	0.010	12.788	0.035	0.035	0.000	0.000	0.000	0.000
125	X	125	ALA	0	-0.027	-0.012	10.356	-0.029	-0.029	0.000	0.000	0.000	0.000
126	X	126	ILE	0	0.028	0.011	12.221	0.065	0.065	0.000	0.000	0.000	0.000
127	X	127	VAL	0	-0.024	-0.006	9.591	-0.006	-0.006	0.000	0.000	0.000	0.000
128	X	128	THR	0	0.018	0.005	13.068	-0.040	-0.040	0.000	0.000	0.000	0.000
129	X	129	VAL	0	0.011	0.012	14.136	0.015	0.015	0.000	0.000	0.000	0.000
130	X	130	ALA	0	0.032	0.014	16.583	-0.073	-0.073	0.000	0.000	0.000	0.000
131	X	131	SER	0	-0.003	-0.016	19.666	-0.003	-0.003	0.000	0.000	0.000	0.000
132	X	132	ASP	-1	-0.760	-0.873	20.961	0.317	0.317	0.000	0.000	0.000	0.000
133	X	133	ALA	0	-0.006	-0.012	22.182	-0.033	-0.033	0.000	0.000	0.000	0.000
134	X	134	ALA	0	-0.058	-0.013	23.133	-0.022	-0.022	0.000	0.000	0.000	0.000
135	X	135	HIS	1	0.733	0.861	19.948	-0.364	-0.364	0.000	0.000	0.000	0.000
136	X	136	THR	0	0.022	0.012	25.214	-0.024	-0.024	0.000	0.000	0.000	0.000
137	X	137	PRO	0	0.004	0.018	28.219	0.011	0.011	0.000	0.000	0.000	0.000
138	X	138	ARG	1	0.903	0.927	24.392	-0.286	-0.286	0.000	0.000	0.000	0.000
139	X	139	ILE	0	0.045	0.010	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
140	X	140	GLY	0	0.006	0.012	32.577	0.008	0.008	0.000	0.000	0.000	0.000
141	X	141	MET	0	-0.012	-0.010	26.167	0.006	0.006	0.000	0.000	0.000	0.000
142	X	142	SER	0	0.028	0.011	30.504	0.013	0.013	0.000	0.000	0.000	0.000
143	X	143	ALA	0	0.051	0.026	32.010	0.004	0.004	0.000	0.000	0.000	0.000
144	X	144	TYR	0	0.024	0.012	22.709	0.008	0.008	0.000	0.000	0.000	0.000
145	X	145	GLY	0	0.080	0.033	26.927	0.018	0.018	0.000	0.000	0.000	0.000
146	X	146	ALA	0	-0.004	0.003	27.405	0.008	0.008	0.000	0.000	0.000	0.000
147	X	147	SER	0	-0.043	-0.022	27.661	0.008	0.008	0.000	0.000	0.000	0.000
148	X	148	LYS	1	0.882	0.937	20.669	-0.420	-0.420	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.014	0.008	23.718	0.019	0.019	0.000	0.000	0.000	0.000
150	X	150	ALA	0	-0.022	-0.005	25.642	-0.002	-0.002	0.000	0.000	0.000	0.000
151	X	151	LEU	0	-0.023	0.000	20.509	-0.001	-0.001	0.000	0.000	0.000	0.000
152	X	152	LYS	1	0.885	0.933	20.197	-0.303	-0.303	0.000	0.000	0.000	0.000
153	X	153	SER	0	-0.020	-0.010	21.776	-0.005	-0.005	0.000	0.000	0.000	0.000
154	X	154	LEU	0	0.019	0.013	24.110	-0.011	-0.011	0.000	0.000	0.000	0.000
155	X	155	ALA	0	0.009	-0.001	18.705	-0.009	-0.009	0.000	0.000	0.000	0.000
156	X	156	LEU	0	-0.015	0.003	18.586	-0.003	-0.003	0.000	0.000	0.000	0.000
157	X	157	SER	0	-0.021	-0.013	20.905	-0.030	-0.030	0.000	0.000	0.000	0.000
158	X	158	VAL	0	0.018	0.006	20.323	-0.020	-0.020	0.000	0.000	0.000	0.000
159	X	159	GLY	0	0.033	-0.018	18.969	-0.011	-0.011	0.000	0.000	0.000	0.000
160	X	160	LEU	0	-0.043	-0.020	19.670	-0.027	-0.027	0.000	0.000	0.000	0.000
161	X	161	GLU	-1	-0.917	-0.971	22.578	0.116	0.116	0.000	0.000	0.000	0.000
162	X	162	LEU	0	-0.056	-0.029	19.537	-0.018	-0.018	0.000	0.000	0.000	0.000
163	X	163	ALA	0	0.045	0.028	19.239	-0.016	-0.016	0.000	0.000	0.000	0.000
164	X	164	GLY	0	-0.025	-0.010	20.211	-0.024	-0.024	0.000	0.000	0.000	0.000
165	X	165	SER	0	-0.089	-0.045	20.907	-0.017	-0.017	0.000	0.000	0.000	0.000
166	X	166	GLY	0	0.024	0.013	17.817	-0.011	-0.011	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.056	-0.014	15.455	-0.016	-0.016	0.000	0.000	0.000	0.000
168	X	168	ARG	1	0.848	0.949	7.375	-0.103	-0.103	0.000	0.000	0.000	0.000
169	X	169	CYS	0	-0.006	0.022	13.424	0.078	0.078	0.000	0.000	0.000	0.000
170	X	170	ASN	0	-0.013	-0.016	10.716	-0.104	-0.104	0.000	0.000	0.000	0.000
171	X	171	VAL	0	-0.005	-0.010	13.852	0.038	0.038	0.000	0.000	0.000	0.000
172	X	172	VAL	0	0.037	0.029	11.026	0.036	0.036	0.000	0.000	0.000	0.000
173	X	173	SER	0	-0.028	-0.055	14.367	-0.067	-0.067	0.000	0.000	0.000	0.000
174	X	174	PRO	0	-0.002	0.010	15.481	-0.023	-0.023	0.000	0.000	0.000	0.000
175	X	175	GLY	0	0.056	0.032	17.579	-0.058	-0.058	0.000	0.000	0.000	0.000
176	X	176	SER	0	-0.042	-0.030	20.447	0.013	0.013	0.000	0.000	0.000	0.000
177	X	177	THR	0	-0.008	0.005	18.720	0.007	0.007	0.000	0.000	0.000	0.000
178	X	214	ARG	1	0.993	0.985	15.744	-0.459	-0.459	0.000	0.000	0.000	0.000
179	X	215	PRO	0	0.022	0.000	14.143	0.085	0.085	0.000	0.000	0.000	0.000
180	X	216	GLN	0	0.068	0.023	9.546	0.074	0.074	0.000	0.000	0.000	0.000
181	X	217	GLU	-1	-0.871	-0.906	9.445	1.148	1.148	0.000	0.000	0.000	0.000
182	X	218	ILE	0	-0.041	-0.033	10.146	0.200	0.200	0.000	0.000	0.000	0.000
183	X	219	ALA	0	0.023	0.020	8.622	0.199	0.199	0.000	0.000	0.000	0.000
184	X	220	ASN	0	0.002	-0.010	5.564	0.670	0.670	0.000	0.000	0.000	0.000
185	X	221	THR	0	-0.027	-0.007	5.282	1.135	1.348	-0.001	-0.013	-0.199	0.000
186	X	222	ILE	0	-0.031	-0.023	7.266	0.005	0.005	0.000	0.000	0.000	0.000
187	X	223	LEU	0	0.026	0.012	2.810	-1.933	-0.865	1.513	-0.588	-1.993	0.002
188	X	224	PHE	0	0.026	0.014	2.764	-1.242	0.534	0.803	-0.739	-1.839	-0.002
189	X	225	LEU	0	-0.018	-0.003	3.854	-1.762	-1.919	0.008	0.263	-0.114	0.000
190	X	226	ALA	0	0.010	0.013	6.340	-0.615	-0.615	0.000	0.000	0.000	0.000
191	X	227	SER	0	-0.023	-0.019	2.611	-3.441	-2.413	1.988	-1.045	-1.971	-0.009
192	X	228	ASP	-1	-0.866	-0.952	4.491	-0.904	-0.793	-0.001	-0.017	-0.093	0.000
193	X	229	LEU	0	-0.013	-0.006	2.337	0.133	-0.253	2.443	-0.308	-1.749	0.000
194	X	230	ALA	0	-0.023	0.002	5.069	0.315	0.367	-0.001	0.000	-0.050	0.000
195	X	231	SER	0	-0.014	-0.014	7.010	0.234	0.234	0.000	0.000	0.000	0.000
196	X	232	HIS	0	0.000	-0.002	9.708	0.105	0.105	0.000	0.000	0.000	0.000
197	X	233	ILE	0	-0.044	-0.009	8.644	0.043	0.043	0.000	0.000	0.000	0.000
198	X	234	THR	0	0.027	0.007	11.763	0.076	0.076	0.000	0.000	0.000	0.000
199	X	235	LEU	0	-0.013	-0.004	14.427	-0.024	-0.024	0.000	0.000	0.000	0.000
200	X	236	GLN	0	0.009	0.016	13.635	-0.032	-0.032	0.000	0.000	0.000	0.000
201	X	237	ASP	-1	-0.753	-0.865	15.249	0.498	0.498	0.000	0.000	0.000	0.000
202	X	238	ILE	0	0.000	0.014	10.346	-0.052	-0.052	0.000	0.000	0.000	0.000
203	X	239	VAL	0	0.005	0.007	14.590	0.059	0.059	0.000	0.000	0.000	0.000
204	X	240	VAL	0	-0.024	-0.005	12.616	-0.011	-0.011	0.000	0.000	0.000	0.000
205	X	241	ASP	-1	-0.814	-0.944	16.008	0.370	0.370	0.000	0.000	0.000	0.000
206	X	242	GLY	0	-0.020	-0.009	18.522	-0.042	-0.042	0.000	0.000	0.000	0.000
207	X	243	GLY	0	0.034	0.022	20.262	-0.034	-0.034	0.000	0.000	0.000	0.000
208	X	244	SER	0	-0.039	-0.015	22.085	-0.036	-0.036	0.000	0.000	0.000	0.000
209	X	245	THR	0	-0.052	-0.030	22.661	-0.020	-0.020	0.000	0.000	0.000	0.000
210	X	246	LEU	0	-0.037	-0.020	24.789	-0.017	-0.017	0.000	0.000	0.000	0.000
211	X	247	GLY	0	0.012	0.014	22.133	-0.018	-0.018	0.000	0.000	0.000	0.000
212	X	248	ALA	0	-0.002	0.025	22.774	0.034	0.034	0.000	0.000	0.000	0.000

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