FMO DATABASE

FMODB ID: K9N43

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	OptH
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	-2261387.21886
FMO2-HF: Nuclear repulsion	2183194.881406
FMO2-HF: Total energy	-78192.337455
FMO2-MP2: Total energy	-78419.378973

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.
-8.179	-2.167	8.69	-3.926	-10.775	-0.003

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 : -0.036 / q_NPA : -0.046

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	-0.080	-0.044	2.496	-4.067	-1.392	1.436	-1.254	-2.857	-0.002
4	X	4	SER	0	0.013	0.002	5.770	0.508	0.508	0.000	0.000	0.000	0.000
5	X	5	GLY	0	-0.036	-0.016	8.960	-0.197	-0.197	0.000	0.000	0.000	0.000
6	X	6	LYS	1	0.902	0.972	7.649	0.740	0.740	0.000	0.000	0.000	0.000
7	X	7	ASN	0	-0.011	-0.015	10.730	0.163	0.163	0.000	0.000	0.000	0.000
8	X	8	VAL	0	-0.007	-0.014	8.624	-0.006	-0.006	0.000	0.000	0.000	0.000
9	X	9	TRP	0	0.021	0.004	12.115	-0.030	-0.030	0.000	0.000	0.000	0.000
10	X	10	VAL	0	0.010	0.007	11.870	0.072	0.072	0.000	0.000	0.000	0.000
11	X	11	THR	0	0.036	0.018	14.897	-0.049	-0.049	0.000	0.000	0.000	0.000
12	X	12	GLY	0	-0.008	-0.017	17.549	0.041	0.041	0.000	0.000	0.000	0.000
13	X	13	ALA	0	-0.021	-0.002	16.413	0.021	0.021	0.000	0.000	0.000	0.000
14	X	14	GLY	0	0.040	0.024	17.617	0.007	0.007	0.000	0.000	0.000	0.000
15	X	15	LYS	1	0.854	0.912	19.758	-0.349	-0.349	0.000	0.000	0.000	0.000
16	X	16	GLY	0	0.008	-0.004	18.330	0.028	0.028	0.000	0.000	0.000	0.000
17	X	17	ILE	0	0.029	0.002	13.484	0.025	0.025	0.000	0.000	0.000	0.000
18	X	18	GLY	0	0.061	0.045	13.666	0.106	0.106	0.000	0.000	0.000	0.000
19	X	19	TYR	0	-0.006	0.015	14.122	0.064	0.064	0.000	0.000	0.000	0.000
20	X	20	ALA	0	0.009	-0.002	12.047	0.037	0.037	0.000	0.000	0.000	0.000
21	X	21	THR	0	-0.016	-0.031	9.286	0.155	0.155	0.000	0.000	0.000	0.000
22	X	22	ALA	0	-0.019	-0.003	9.236	0.187	0.187	0.000	0.000	0.000	0.000
23	X	23	LEU	0	0.024	0.001	10.467	0.048	0.048	0.000	0.000	0.000	0.000
24	X	24	ALA	0	0.007	0.016	6.195	0.063	0.063	0.000	0.000	0.000	0.000
25	X	25	PHE	0	-0.007	-0.021	5.835	0.769	0.769	0.000	0.000	0.000	0.000
26	X	26	VAL	0	-0.021	0.002	6.884	0.068	0.068	0.000	0.000	0.000	0.000
27	X	27	GLU	-1	-0.898	-0.954	6.296	0.705	0.705	0.000	0.000	0.000	0.000
28	X	28	ALA	0	-0.086	-0.028	3.078	-0.343	0.667	0.223	-0.476	-0.757	0.003
29	X	29	GLY	0	0.045	0.022	4.553	-1.506	-1.474	0.000	-0.024	-0.007	0.000
30	X	30	ALA	0	-0.036	-0.003	7.383	-0.405	-0.405	0.000	0.000	0.000	0.000
31	X	31	LYS	1	0.944	0.975	9.012	-0.182	-0.182	0.000	0.000	0.000	0.000
32	X	32	VAL	0	-0.005	-0.005	10.296	0.002	0.002	0.000	0.000	0.000	0.000
33	X	33	THR	0	-0.060	-0.026	13.067	-0.084	-0.084	0.000	0.000	0.000	0.000
34	X	34	GLY	0	0.001	-0.005	15.843	0.055	0.055	0.000	0.000	0.000	0.000
35	X	35	PHE	0	0.016	-0.007	17.219	-0.044	-0.044	0.000	0.000	0.000	0.000
36	X	36	ASP	-1	-0.824	-0.915	20.227	0.364	0.364	0.000	0.000	0.000	0.000
37	X	37	GLN	0	-0.032	-0.012	22.840	-0.018	-0.018	0.000	0.000	0.000	0.000
38	X	38	ALA	0	0.006	-0.002	25.742	-0.021	-0.021	0.000	0.000	0.000	0.000
39	X	39	PHE	0	-0.047	-0.021	20.083	0.024	0.024	0.000	0.000	0.000	0.000
40	X	40	THR	0	-0.045	-0.010	24.603	-0.018	-0.018	0.000	0.000	0.000	0.000
41	X	41	GLN	0	-0.023	-0.022	20.832	0.001	0.001	0.000	0.000	0.000	0.000
42	X	42	GLU	-1	-0.861	-0.928	25.658	0.138	0.138	0.000	0.000	0.000	0.000
43	X	43	GLN	0	-0.055	-0.027	22.055	-0.014	-0.014	0.000	0.000	0.000	0.000
44	X	44	TYR	0	0.009	-0.003	18.432	0.007	0.007	0.000	0.000	0.000	0.000
45	X	45	PRO	0	-0.010	0.006	14.580	-0.032	-0.032	0.000	0.000	0.000	0.000
46	X	46	PHE	0	0.001	0.004	14.015	0.037	0.037	0.000	0.000	0.000	0.000
47	X	47	ALA	0	0.022	0.018	15.908	-0.043	-0.043	0.000	0.000	0.000	0.000
48	X	48	THR	0	-0.014	-0.006	18.175	0.037	0.037	0.000	0.000	0.000	0.000
49	X	49	GLU	-1	-0.756	-0.869	20.787	0.151	0.151	0.000	0.000	0.000	0.000
50	X	50	VAL	0	-0.036	-0.020	23.017	0.022	0.022	0.000	0.000	0.000	0.000
51	X	51	MET	0	-0.036	-0.021	22.393	-0.017	-0.017	0.000	0.000	0.000	0.000
52	X	52	ASP	-1	-0.820	-0.908	24.600	0.235	0.235	0.000	0.000	0.000	0.000
53	X	53	VAL	0	-0.018	-0.004	22.327	-0.009	-0.009	0.000	0.000	0.000	0.000
54	X	54	ALA	0	0.007	0.002	25.665	-0.008	-0.008	0.000	0.000	0.000	0.000
55	X	55	ASP	-1	-0.906	-0.939	29.073	0.131	0.131	0.000	0.000	0.000	0.000
56	X	56	ALA	0	0.029	-0.001	29.898	0.003	0.003	0.000	0.000	0.000	0.000
57	X	57	ALA	0	0.003	0.003	30.699	-0.001	-0.001	0.000	0.000	0.000	0.000
58	X	58	GLN	0	0.048	0.032	28.580	0.007	0.007	0.000	0.000	0.000	0.000
59	X	59	VAL	0	0.004	-0.012	25.170	0.003	0.003	0.000	0.000	0.000	0.000
60	X	60	ALA	0	-0.032	-0.020	27.004	0.001	0.001	0.000	0.000	0.000	0.000
61	X	61	GLN	0	-0.013	-0.008	29.023	-0.008	-0.008	0.000	0.000	0.000	0.000
62	X	62	VAL	0	-0.008	0.007	24.160	-0.006	-0.006	0.000	0.000	0.000	0.000
63	X	63	CYS	0	-0.005	-0.010	23.794	0.008	0.008	0.000	0.000	0.000	0.000
64	X	64	GLN	0	-0.058	-0.032	24.955	-0.015	-0.015	0.000	0.000	0.000	0.000
65	X	65	ARG	1	0.830	0.916	25.309	-0.150	-0.150	0.000	0.000	0.000	0.000
66	X	66	LEU	0	0.011	-0.002	21.053	-0.006	-0.006	0.000	0.000	0.000	0.000
67	X	67	LEU	0	-0.057	-0.048	21.245	-0.006	-0.006	0.000	0.000	0.000	0.000
68	X	68	ALA	0	-0.057	-0.011	23.876	-0.015	-0.015	0.000	0.000	0.000	0.000
69	X	69	GLU	-1	-0.951	-0.970	23.971	0.082	0.082	0.000	0.000	0.000	0.000
70	X	70	THR	0	-0.088	-0.024	19.087	-0.005	-0.005	0.000	0.000	0.000	0.000
71	X	71	GLU	-1	-0.933	-0.959	18.785	-0.082	-0.082	0.000	0.000	0.000	0.000
72	X	72	ARG	1	0.841	0.901	13.967	0.072	0.072	0.000	0.000	0.000	0.000
73	X	73	LEU	0	-0.038	-0.003	15.121	0.015	0.015	0.000	0.000	0.000	0.000
74	X	74	ASP	-1	-0.819	-0.886	10.856	-0.063	-0.063	0.000	0.000	0.000	0.000
75	X	75	ALA	0	0.011	-0.006	9.973	0.035	0.035	0.000	0.000	0.000	0.000
76	X	76	LEU	0	-0.003	0.022	12.066	-0.012	-0.012	0.000	0.000	0.000	0.000
77	X	77	VAL	0	0.015	0.003	10.934	0.056	0.056	0.000	0.000	0.000	0.000
78	X	78	ASN	0	-0.034	-0.023	14.208	-0.087	-0.087	0.000	0.000	0.000	0.000
79	X	79	ALA	0	0.027	-0.005	15.491	0.037	0.037	0.000	0.000	0.000	0.000
80	X	80	ALA	0	-0.021	0.010	17.634	-0.022	-0.022	0.000	0.000	0.000	0.000
81	X	81	GLY	0	-0.016	-0.019	21.201	0.006	0.006	0.000	0.000	0.000	0.000
82	X	82	ILE	0	-0.041	-0.009	23.588	-0.001	-0.001	0.000	0.000	0.000	0.000
83	X	83	LEU	0	0.015	-0.005	26.207	0.002	0.002	0.000	0.000	0.000	0.000
84	X	84	ARG	1	0.934	0.968	28.027	-0.201	-0.201	0.000	0.000	0.000	0.000
85	X	85	MET	0	-0.031	-0.013	30.464	0.004	0.004	0.000	0.000	0.000	0.000
86	X	86	GLY	0	0.042	0.015	33.396	-0.008	-0.008	0.000	0.000	0.000	0.000
87	X	87	ALA	0	0.006	0.008	36.643	0.005	0.005	0.000	0.000	0.000	0.000
88	X	88	THR	0	0.023	-0.004	38.140	0.003	0.003	0.000	0.000	0.000	0.000
89	X	89	ASP	-1	-0.932	-0.950	39.363	0.105	0.105	0.000	0.000	0.000	0.000
90	X	90	GLN	0	-0.041	-0.024	41.439	-0.002	-0.002	0.000	0.000	0.000	0.000
91	X	91	LEU	0	-0.029	0.010	35.427	0.000	0.000	0.000	0.000	0.000	0.000
92	X	92	SER	0	0.049	0.033	38.991	-0.005	-0.005	0.000	0.000	0.000	0.000
93	X	93	LYS	1	0.996	0.961	39.011	-0.092	-0.092	0.000	0.000	0.000	0.000
94	X	94	GLU	-1	-0.895	-0.938	37.349	0.133	0.133	0.000	0.000	0.000	0.000
95	X	95	ASP	-1	-0.832	-0.927	35.273	0.160	0.160	0.000	0.000	0.000	0.000
96	X	96	TRP	0	-0.037	-0.012	34.243	0.015	0.015	0.000	0.000	0.000	0.000
97	X	97	GLN	0	0.015	-0.011	34.437	0.014	0.014	0.000	0.000	0.000	0.000
98	X	98	GLN	0	0.012	0.020	32.459	0.018	0.018	0.000	0.000	0.000	0.000
99	X	99	THR	0	-0.046	-0.025	29.617	0.018	0.018	0.000	0.000	0.000	0.000
100	X	100	PHE	0	-0.015	-0.021	29.341	0.019	0.019	0.000	0.000	0.000	0.000
101	X	101	ALA	0	-0.001	0.010	29.936	0.009	0.009	0.000	0.000	0.000	0.000
102	X	102	VAL	0	0.009	0.005	25.754	0.007	0.007	0.000	0.000	0.000	0.000
103	X	103	ASN	0	-0.061	-0.039	25.175	0.030	0.030	0.000	0.000	0.000	0.000
104	X	104	VAL	0	-0.013	-0.008	24.880	0.018	0.018	0.000	0.000	0.000	0.000
105	X	105	GLY	0	0.017	0.007	26.668	0.003	0.003	0.000	0.000	0.000	0.000
106	X	106	GLY	0	0.048	0.021	25.424	-0.005	-0.005	0.000	0.000	0.000	0.000
107	X	107	ALA	0	0.011	-0.002	22.068	0.002	0.002	0.000	0.000	0.000	0.000
108	X	108	PHE	0	-0.004	0.007	23.480	-0.005	-0.005	0.000	0.000	0.000	0.000
109	X	109	ASN	0	-0.006	-0.012	26.513	-0.023	-0.023	0.000	0.000	0.000	0.000
110	X	110	LEU	0	0.036	0.009	20.763	-0.012	-0.012	0.000	0.000	0.000	0.000
111	X	111	PHE	0	-0.005	0.001	19.566	-0.007	-0.007	0.000	0.000	0.000	0.000
112	X	112	GLN	0	-0.018	-0.020	24.007	-0.025	-0.025	0.000	0.000	0.000	0.000
113	X	113	GLN	0	-0.008	0.007	24.971	-0.024	-0.024	0.000	0.000	0.000	0.000
114	X	114	THR	0	-0.004	-0.002	20.432	-0.005	-0.005	0.000	0.000	0.000	0.000
115	X	115	MET	0	-0.019	0.001	22.169	-0.011	-0.011	0.000	0.000	0.000	0.000
116	X	116	ASN	0	0.000	-0.013	23.519	-0.016	-0.016	0.000	0.000	0.000	0.000
117	X	117	GLN	0	0.011	0.022	20.146	-0.015	-0.015	0.000	0.000	0.000	0.000
118	X	118	PHE	0	0.037	0.003	15.597	-0.027	-0.027	0.000	0.000	0.000	0.000
119	X	119	ARG	1	0.959	0.977	20.426	-0.123	-0.123	0.000	0.000	0.000	0.000
120	X	120	ARG	1	0.866	0.920	23.228	-0.066	-0.066	0.000	0.000	0.000	0.000
121	X	121	GLN	0	-0.001	0.002	16.564	-0.031	-0.031	0.000	0.000	0.000	0.000
122	X	122	ARG	1	0.858	0.947	19.647	-0.018	-0.018	0.000	0.000	0.000	0.000
123	X	123	GLY	0	0.088	0.053	16.052	-0.040	-0.040	0.000	0.000	0.000	0.000
124	X	124	GLY	0	0.004	0.003	12.867	0.023	0.023	0.000	0.000	0.000	0.000
125	X	125	ALA	0	-0.020	-0.007	10.530	-0.008	-0.008	0.000	0.000	0.000	0.000
126	X	126	ILE	0	0.029	0.010	12.463	0.032	0.032	0.000	0.000	0.000	0.000
127	X	127	VAL	0	-0.015	0.000	9.877	0.020	0.020	0.000	0.000	0.000	0.000
128	X	128	THR	0	0.014	0.004	13.362	-0.058	-0.058	0.000	0.000	0.000	0.000
129	X	129	VAL	0	0.005	0.009	14.597	0.026	0.026	0.000	0.000	0.000	0.000
130	X	130	ALA	0	0.031	0.012	17.000	-0.070	-0.070	0.000	0.000	0.000	0.000
131	X	131	SER	0	-0.015	-0.025	20.063	-0.009	-0.009	0.000	0.000	0.000	0.000
132	X	132	ASP	-1	-0.786	-0.903	21.322	0.317	0.317	0.000	0.000	0.000	0.000
133	X	133	ALA	0	-0.005	-0.016	22.555	-0.029	-0.029	0.000	0.000	0.000	0.000
134	X	134	ALA	0	-0.058	-0.013	23.491	-0.021	-0.021	0.000	0.000	0.000	0.000
135	X	135	HIS	1	0.731	0.850	20.506	-0.372	-0.372	0.000	0.000	0.000	0.000
136	X	136	THR	0	0.017	0.013	25.560	-0.022	-0.022	0.000	0.000	0.000	0.000
137	X	137	PRO	0	0.011	0.020	28.542	0.008	0.008	0.000	0.000	0.000	0.000
138	X	138	ARG	1	0.933	0.963	24.943	-0.273	-0.273	0.000	0.000	0.000	0.000
139	X	139	ILE	0	0.049	0.014	31.088	-0.004	-0.004	0.000	0.000	0.000	0.000
140	X	140	GLY	0	0.000	0.009	32.892	0.007	0.007	0.000	0.000	0.000	0.000
141	X	141	MET	0	-0.006	-0.004	26.233	0.004	0.004	0.000	0.000	0.000	0.000
142	X	142	SER	0	0.017	0.001	30.926	0.012	0.012	0.000	0.000	0.000	0.000
143	X	143	ALA	0	0.065	0.032	32.413	0.005	0.005	0.000	0.000	0.000	0.000
144	X	144	TYR	0	0.019	0.011	23.141	0.009	0.009	0.000	0.000	0.000	0.000
145	X	145	GLY	0	0.077	0.029	27.329	0.017	0.017	0.000	0.000	0.000	0.000
146	X	146	ALA	0	0.002	0.006	27.781	0.009	0.009	0.000	0.000	0.000	0.000
147	X	147	SER	0	-0.037	-0.018	28.062	0.008	0.008	0.000	0.000	0.000	0.000
148	X	148	LYS	1	0.883	0.944	21.155	-0.379	-0.379	0.000	0.000	0.000	0.000
149	X	149	ALA	0	0.017	0.008	24.071	0.021	0.021	0.000	0.000	0.000	0.000
150	X	150	ALA	0	-0.019	-0.003	26.069	0.000	0.000	0.000	0.000	0.000	0.000
151	X	151	LEU	0	-0.024	0.000	20.888	0.000	0.000	0.000	0.000	0.000	0.000
152	X	152	LYS	1	0.876	0.928	20.762	-0.328	-0.328	0.000	0.000	0.000	0.000
153	X	153	SER	0	-0.036	-0.016	22.370	0.000	0.000	0.000	0.000	0.000	0.000
154	X	154	LEU	0	0.025	0.008	24.549	-0.008	-0.008	0.000	0.000	0.000	0.000
155	X	155	ALA	0	0.002	-0.003	19.227	-0.008	-0.008	0.000	0.000	0.000	0.000
156	X	156	LEU	0	-0.020	-0.010	19.296	0.002	0.002	0.000	0.000	0.000	0.000
157	X	157	SER	0	-0.007	0.002	21.558	-0.026	-0.026	0.000	0.000	0.000	0.000
158	X	158	VAL	0	0.040	0.024	20.822	-0.017	-0.017	0.000	0.000	0.000	0.000
159	X	159	GLY	0	0.009	-0.033	19.419	-0.011	-0.011	0.000	0.000	0.000	0.000
160	X	160	LEU	0	-0.047	-0.020	20.141	-0.023	-0.023	0.000	0.000	0.000	0.000
161	X	161	GLU	-1	-0.962	-0.990	23.001	0.126	0.126	0.000	0.000	0.000	0.000
162	X	162	LEU	0	-0.050	-0.030	19.879	-0.021	-0.021	0.000	0.000	0.000	0.000
163	X	163	ALA	0	0.053	0.032	19.462	-0.016	-0.016	0.000	0.000	0.000	0.000
164	X	164	GLY	0	-0.027	-0.009	20.322	-0.021	-0.021	0.000	0.000	0.000	0.000
165	X	165	SER	0	-0.101	-0.052	20.858	-0.019	-0.019	0.000	0.000	0.000	0.000
166	X	166	GLY	0	0.028	0.014	17.764	-0.016	-0.016	0.000	0.000	0.000	0.000
167	X	167	VAL	0	-0.059	-0.014	15.550	-0.015	-0.015	0.000	0.000	0.000	0.000
168	X	168	ARG	1	0.859	0.942	7.230	-0.270	-0.270	0.000	0.000	0.000	0.000
169	X	169	CYS	0	-0.005	0.022	13.812	0.057	0.057	0.000	0.000	0.000	0.000
170	X	170	ASN	0	-0.021	-0.021	11.603	-0.086	-0.086	0.000	0.000	0.000	0.000
171	X	171	VAL	0	0.000	-0.005	14.568	0.013	0.013	0.000	0.000	0.000	0.000
172	X	172	VAL	0	0.036	0.030	11.436	0.056	0.056	0.000	0.000	0.000	0.000
173	X	173	SER	0	-0.031	-0.055	14.719	-0.082	-0.082	0.000	0.000	0.000	0.000
174	X	174	PRO	0	0.000	0.011	16.289	-0.014	-0.014	0.000	0.000	0.000	0.000
175	X	175	GLY	0	0.071	0.038	18.007	-0.052	-0.052	0.000	0.000	0.000	0.000
176	X	176	SER	0	-0.066	-0.043	20.576	0.007	0.007	0.000	0.000	0.000	0.000
177	X	177	THR	0	-0.007	0.007	18.694	0.007	0.007	0.000	0.000	0.000	0.000
178	X	214	ARG	1	0.987	0.985	15.662	-0.404	-0.404	0.000	0.000	0.000	0.000
179	X	215	PRO	0	0.026	-0.004	14.089	0.069	0.069	0.000	0.000	0.000	0.000
180	X	216	GLN	0	0.082	0.029	9.391	0.096	0.096	0.000	0.000	0.000	0.000
181	X	217	GLU	-1	-0.876	-0.909	9.421	0.938	0.938	0.000	0.000	0.000	0.000
182	X	218	ILE	0	-0.048	-0.037	10.071	0.180	0.180	0.000	0.000	0.000	0.000
183	X	219	ALA	0	0.022	0.019	8.526	0.188	0.188	0.000	0.000	0.000	0.000
184	X	220	ASN	0	0.008	-0.002	5.457	0.413	0.413	0.000	0.000	0.000	0.000
185	X	221	THR	0	-0.027	-0.006	5.710	0.961	1.125	-0.001	-0.005	-0.158	0.000
186	X	222	ILE	0	-0.031	-0.023	7.600	0.160	0.160	0.000	0.000	0.000	0.000
187	X	223	LEU	0	0.024	0.008	2.726	-1.590	-0.330	0.410	-0.326	-1.344	0.000
188	X	224	PHE	0	0.026	0.019	3.445	-0.304	1.117	0.429	-0.555	-1.295	-0.001
189	X	225	LEU	0	-0.024	-0.013	4.350	-1.655	-1.772	0.003	0.176	-0.063	0.000
190	X	226	ALA	0	-0.001	0.009	6.735	-0.593	-0.593	0.000	0.000	0.000	0.000
191	X	227	SER	0	-0.020	-0.017	2.687	-3.509	-2.189	1.192	-0.831	-1.680	-0.005
192	X	228	ASP	-1	-0.911	-0.960	4.515	-1.051	-0.957	-0.001	-0.016	-0.078	0.000
193	X	229	LEU	0	-0.031	-0.020	2.187	0.951	-0.945	5.000	-0.612	-2.492	0.002
194	X	230	ALA	0	-0.021	0.003	4.901	0.295	0.344	-0.001	-0.003	-0.044	0.000
195	X	231	SER	0	-0.015	-0.009	7.308	0.136	0.136	0.000	0.000	0.000	0.000
196	X	232	HIS	0	0.012	0.006	9.708	0.053	0.053	0.000	0.000	0.000	0.000
197	X	233	ILE	0	-0.036	-0.007	9.122	0.029	0.029	0.000	0.000	0.000	0.000
198	X	234	THR	0	0.027	0.011	12.221	0.072	0.072	0.000	0.000	0.000	0.000
199	X	235	LEU	0	-0.017	-0.001	14.926	-0.026	-0.026	0.000	0.000	0.000	0.000
200	X	236	GLN	0	0.012	0.020	14.311	-0.059	-0.059	0.000	0.000	0.000	0.000
201	X	237	ASP	-1	-0.741	-0.861	16.059	0.512	0.512	0.000	0.000	0.000	0.000
202	X	238	ILE	0	-0.007	0.011	10.967	-0.046	-0.046	0.000	0.000	0.000	0.000
203	X	239	VAL	0	0.006	0.010	15.121	0.037	0.037	0.000	0.000	0.000	0.000
204	X	240	VAL	0	-0.022	-0.004	13.055	0.002	0.002	0.000	0.000	0.000	0.000
205	X	241	ASP	-1	-0.804	-0.950	16.363	0.363	0.363	0.000	0.000	0.000	0.000
206	X	242	GLY	0	-0.032	-0.020	18.851	-0.041	-0.041	0.000	0.000	0.000	0.000
207	X	243	GLY	0	0.033	0.023	20.575	-0.030	-0.030	0.000	0.000	0.000	0.000
208	X	244	SER	0	-0.031	0.001	22.353	-0.037	-0.037	0.000	0.000	0.000	0.000
209	X	245	THR	0	-0.058	-0.039	23.115	-0.020	-0.020	0.000	0.000	0.000	0.000
210	X	246	LEU	0	-0.038	-0.020	25.067	-0.015	-0.015	0.000	0.000	0.000	0.000
211	X	247	GLY	0	0.013	0.014	22.746	-0.016	-0.016	0.000	0.000	0.000	0.000
212	X	248	ALA	0	-0.007	0.033	23.261	0.035	0.035	0.000	0.000	0.000	0.000

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