FMO DATABASE

FMODB ID: M3GNZ

Calculation Name: 3O59-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O59

Chain ID: X

ChEMBL ID:

UniProt ID: O57861

Base Structure: X-ray

Registration Date: 2023-06-20

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3173942.37359
FMO2-HF: Nuclear repulsion	3079970.779205
FMO2-HF: Total energy	-93971.594385
FMO2-MP2: Total energy	-94250.373011

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:48:SER)

Summations of interaction energy for fragment #1(X:48:SER)

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.
-0.738	5.083	0.531	-3.052	-3.299	-0.002

Interaction energy analysis for fragmet #1(X:48:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.028

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	50	MET	0	-0.023	-0.001	2.818	-5.899	-2.303	0.136	-2.157	-1.575	-0.002
4	X	51	ALA	0	0.049	0.018	5.548	0.415	0.415	0.000	0.000	0.000	0.000
5	X	52	GLY	0	0.013	0.010	2.986	-0.092	0.671	0.174	-0.427	-0.510	0.003
6	X	53	ARG	1	0.858	0.927	2.838	5.397	6.737	0.219	-0.436	-1.123	-0.003
7	X	54	VAL	0	0.024	0.010	3.835	1.021	1.143	0.002	-0.032	-0.091	0.000
8	X	55	GLU	-1	-0.827	-0.888	6.560	1.348	1.348	0.000	0.000	0.000	0.000
9	X	56	SER	0	-0.056	-0.032	5.263	-0.071	-0.071	0.000	0.000	0.000	0.000
10	X	57	LEU	0	-0.037	-0.024	6.490	-0.244	-0.244	0.000	0.000	0.000	0.000
11	X	58	VAL	0	-0.020	-0.018	9.225	-0.042	-0.042	0.000	0.000	0.000	0.000
12	X	59	GLY	0	-0.008	0.060	10.598	-0.006	-0.006	0.000	0.000	0.000	0.000
13	X	60	PRO	0	0.011	-0.005	12.150	-0.137	-0.137	0.000	0.000	0.000	0.000
14	X	61	PRO	0	0.023	-0.020	12.297	0.058	0.058	0.000	0.000	0.000	0.000
15	X	62	GLY	0	0.033	0.010	11.874	-0.121	-0.121	0.000	0.000	0.000	0.000
16	X	63	VAL	0	-0.040	-0.010	10.267	-0.076	-0.076	0.000	0.000	0.000	0.000
17	X	64	ALA	0	0.001	-0.008	7.317	-0.177	-0.177	0.000	0.000	0.000	0.000
18	X	65	GLU	-1	-0.965	-0.985	9.034	0.490	0.490	0.000	0.000	0.000	0.000
19	X	66	ARG	1	0.844	0.891	11.602	-0.202	-0.202	0.000	0.000	0.000	0.000
20	X	67	ILE	0	0.030	0.010	9.661	-0.128	-0.128	0.000	0.000	0.000	0.000
21	X	68	ARG	1	0.869	0.925	5.159	-0.926	-0.926	0.000	0.000	0.000	0.000
22	X	69	GLU	-1	-0.879	-0.928	11.388	-0.038	-0.038	0.000	0.000	0.000	0.000
23	X	70	LEU	0	0.024	0.008	14.846	-0.025	-0.025	0.000	0.000	0.000	0.000
24	X	71	VAL	0	-0.005	-0.008	12.008	-0.023	-0.023	0.000	0.000	0.000	0.000
25	X	72	LYS	1	0.766	0.881	14.600	0.140	0.140	0.000	0.000	0.000	0.000
26	X	73	GLU	-1	-0.878	-0.912	16.007	-0.120	-0.120	0.000	0.000	0.000	0.000
27	X	74	TYR	0	-0.061	-0.040	18.372	0.021	0.021	0.000	0.000	0.000	0.000
28	X	75	GLY	0	0.006	0.016	17.198	-0.001	-0.001	0.000	0.000	0.000	0.000
29	X	76	LYS	1	0.784	0.870	13.383	0.903	0.903	0.000	0.000	0.000	0.000
30	X	77	GLU	-1	-0.822	-0.925	15.547	-0.526	-0.526	0.000	0.000	0.000	0.000
31	X	78	ILE	0	0.066	0.030	18.557	0.032	0.032	0.000	0.000	0.000	0.000
32	X	79	ALA	0	0.000	0.009	15.257	0.045	0.045	0.000	0.000	0.000	0.000
33	X	80	ALA	0	-0.007	-0.001	15.773	0.048	0.048	0.000	0.000	0.000	0.000
34	X	81	LEU	0	0.013	0.006	16.663	0.050	0.050	0.000	0.000	0.000	0.000
35	X	82	LYS	1	0.884	0.941	19.334	0.128	0.128	0.000	0.000	0.000	0.000
36	X	83	ILE	0	0.036	0.018	14.254	0.042	0.042	0.000	0.000	0.000	0.000
37	X	84	VAL	0	-0.019	0.001	17.579	0.044	0.044	0.000	0.000	0.000	0.000
38	X	85	ASP	-1	-0.820	-0.897	19.989	-0.054	-0.054	0.000	0.000	0.000	0.000
39	X	86	GLU	-1	-0.817	-0.882	19.112	0.012	0.012	0.000	0.000	0.000	0.000
40	X	87	ILE	0	-0.004	-0.001	16.085	0.031	0.031	0.000	0.000	0.000	0.000
41	X	88	ILE	0	-0.055	-0.032	20.396	0.016	0.016	0.000	0.000	0.000	0.000
42	X	89	ASP	-1	-0.928	-0.955	23.847	0.048	0.048	0.000	0.000	0.000	0.000
43	X	90	GLY	0	0.049	0.037	23.513	0.008	0.008	0.000	0.000	0.000	0.000
44	X	91	LYS	1	0.775	0.873	20.641	-0.037	-0.037	0.000	0.000	0.000	0.000
45	X	92	PHE	0	-0.010	-0.011	15.168	0.012	0.012	0.000	0.000	0.000	0.000
46	X	93	GLY	0	0.008	0.012	19.475	0.035	0.035	0.000	0.000	0.000	0.000
47	X	94	ASP	-1	-0.852	-0.909	22.566	0.083	0.083	0.000	0.000	0.000	0.000
48	X	95	LEU	0	-0.009	0.001	20.322	0.012	0.012	0.000	0.000	0.000	0.000
49	X	96	GLY	0	-0.007	0.008	24.315	0.005	0.005	0.000	0.000	0.000	0.000
50	X	97	SER	0	0.003	-0.004	27.867	-0.010	-0.010	0.000	0.000	0.000	0.000
51	X	98	LYS	1	0.950	0.950	27.335	0.004	0.004	0.000	0.000	0.000	0.000
52	X	99	GLU	-1	-0.771	-0.863	26.760	0.008	0.008	0.000	0.000	0.000	0.000
53	X	100	LYS	1	0.904	0.955	23.427	-0.138	-0.138	0.000	0.000	0.000	0.000
54	X	101	TYR	0	-0.004	-0.023	22.507	0.003	0.003	0.000	0.000	0.000	0.000
55	X	102	ALA	0	0.002	-0.007	22.154	-0.012	-0.012	0.000	0.000	0.000	0.000
56	X	103	GLU	-1	-0.778	-0.893	21.018	-0.014	-0.014	0.000	0.000	0.000	0.000
57	X	104	GLN	0	-0.055	-0.022	15.100	0.021	0.021	0.000	0.000	0.000	0.000
58	X	105	ALA	0	0.014	0.006	17.276	-0.023	-0.023	0.000	0.000	0.000	0.000
59	X	106	VAL	0	0.016	-0.002	18.237	-0.046	-0.046	0.000	0.000	0.000	0.000
60	X	107	ARG	1	0.801	0.898	15.419	-0.019	-0.019	0.000	0.000	0.000	0.000
61	X	108	THR	0	0.041	-0.004	12.490	-0.075	-0.075	0.000	0.000	0.000	0.000
62	X	109	ALA	0	-0.005	0.001	13.443	-0.109	-0.109	0.000	0.000	0.000	0.000
63	X	110	LEU	0	-0.013	-0.017	15.338	-0.088	-0.088	0.000	0.000	0.000	0.000
64	X	111	ALA	0	0.001	0.018	10.357	-0.110	-0.110	0.000	0.000	0.000	0.000
65	X	112	ILE	0	0.042	0.013	10.883	-0.242	-0.242	0.000	0.000	0.000	0.000
66	X	113	LEU	0	-0.003	-0.002	11.908	-0.168	-0.168	0.000	0.000	0.000	0.000
67	X	114	THR	0	-0.086	-0.044	13.313	-0.026	-0.026	0.000	0.000	0.000	0.000
68	X	115	GLU	-1	-0.840	-0.921	9.791	-1.458	-1.458	0.000	0.000	0.000	0.000
69	X	116	GLY	0	0.025	0.009	7.567	-0.654	-0.654	0.000	0.000	0.000	0.000
70	X	117	VAL	0	-0.061	-0.030	8.048	-0.220	-0.220	0.000	0.000	0.000	0.000
71	X	118	VAL	0	-0.044	-0.019	10.237	0.172	0.172	0.000	0.000	0.000	0.000
72	X	119	SER	0	0.068	0.032	12.558	-0.031	-0.031	0.000	0.000	0.000	0.000
73	X	120	ALA	0	-0.005	-0.007	14.514	0.075	0.075	0.000	0.000	0.000	0.000
74	X	121	PRO	0	-0.031	-0.012	12.624	0.052	0.052	0.000	0.000	0.000	0.000
75	X	122	ILE	0	0.011	0.013	13.057	0.061	0.061	0.000	0.000	0.000	0.000
76	X	123	GLU	-1	-0.843	-0.933	15.586	-0.139	-0.139	0.000	0.000	0.000	0.000
77	X	124	GLY	0	-0.046	-0.015	17.892	0.009	0.009	0.000	0.000	0.000	0.000
78	X	125	ILE	0	-0.005	-0.004	19.118	0.008	0.008	0.000	0.000	0.000	0.000
79	X	126	ALA	0	0.001	0.003	20.818	0.018	0.018	0.000	0.000	0.000	0.000
80	X	127	SER	0	0.011	-0.001	23.348	0.021	0.021	0.000	0.000	0.000	0.000
81	X	128	VAL	0	-0.034	-0.023	22.249	-0.022	-0.022	0.000	0.000	0.000	0.000
82	X	129	LYS	1	0.858	0.916	25.182	0.007	0.007	0.000	0.000	0.000	0.000
83	X	130	ILE	0	-0.033	-0.016	28.736	-0.011	-0.011	0.000	0.000	0.000	0.000
84	X	131	LYS	1	0.758	0.868	31.296	0.050	0.050	0.000	0.000	0.000	0.000
85	X	132	ARG	1	0.887	0.919	34.701	0.008	0.008	0.000	0.000	0.000	0.000
86	X	133	ASN	0	0.032	0.012	37.798	-0.004	-0.004	0.000	0.000	0.000	0.000
87	X	134	THR	0	-0.035	-0.014	40.293	0.000	0.000	0.000	0.000	0.000	0.000
88	X	135	TRP	0	-0.036	-0.029	38.243	0.004	0.004	0.000	0.000	0.000	0.000
89	X	136	SER	0	-0.009	0.000	43.274	-0.002	-0.002	0.000	0.000	0.000	0.000
90	X	137	ASP	-1	-0.737	-0.831	42.360	-0.036	-0.036	0.000	0.000	0.000	0.000
91	X	138	ASN	0	-0.035	-0.032	42.152	0.002	0.002	0.000	0.000	0.000	0.000
92	X	139	SER	0	-0.019	-0.029	39.252	0.002	0.002	0.000	0.000	0.000	0.000
93	X	140	GLU	-1	-0.831	-0.905	34.877	-0.007	-0.007	0.000	0.000	0.000	0.000
94	X	141	TYR	0	-0.061	-0.047	32.839	-0.003	-0.003	0.000	0.000	0.000	0.000
95	X	142	LEU	0	-0.006	-0.010	25.540	0.007	0.007	0.000	0.000	0.000	0.000
96	X	143	ALA	0	0.020	0.013	29.204	-0.009	-0.009	0.000	0.000	0.000	0.000
97	X	144	LEU	0	-0.016	0.000	23.095	0.007	0.007	0.000	0.000	0.000	0.000
98	X	145	TYR	0	-0.042	-0.050	25.833	-0.006	-0.006	0.000	0.000	0.000	0.000
99	X	146	TYR	0	-0.007	-0.035	22.523	0.005	0.005	0.000	0.000	0.000	0.000
100	X	147	ALA	0	0.046	0.023	22.984	0.014	0.014	0.000	0.000	0.000	0.000
101	X	148	GLY	0	0.057	0.012	24.512	-0.020	-0.020	0.000	0.000	0.000	0.000
102	X	149	PRO	0	-0.024	-0.024	20.398	-0.017	-0.017	0.000	0.000	0.000	0.000
103	X	150	ILE	0	0.006	0.039	20.089	-0.042	-0.042	0.000	0.000	0.000	0.000
104	X	151	ARG	1	0.903	0.950	21.883	0.127	0.127	0.000	0.000	0.000	0.000
105	X	152	SER	0	-0.030	-0.010	19.180	-0.001	-0.001	0.000	0.000	0.000	0.000
106	X	153	SER	0	-0.015	0.011	17.688	-0.082	-0.082	0.000	0.000	0.000	0.000
107	X	154	GLY	0	0.022	0.003	19.047	0.038	0.038	0.000	0.000	0.000	0.000
108	X	155	GLY	0	0.087	0.033	21.110	0.006	0.006	0.000	0.000	0.000	0.000
109	X	156	THR	0	-0.036	-0.036	19.968	0.030	0.030	0.000	0.000	0.000	0.000
110	X	157	ALA	0	0.042	0.024	17.387	0.007	0.007	0.000	0.000	0.000	0.000
111	X	158	GLN	0	0.015	0.017	19.144	0.043	0.043	0.000	0.000	0.000	0.000
112	X	159	ALA	0	0.019	0.022	22.272	0.027	0.027	0.000	0.000	0.000	0.000
113	X	160	LEU	0	0.006	-0.005	18.104	0.018	0.018	0.000	0.000	0.000	0.000
114	X	161	SER	0	-0.036	-0.006	20.383	0.030	0.030	0.000	0.000	0.000	0.000
115	X	162	VAL	0	0.034	0.028	21.328	0.027	0.027	0.000	0.000	0.000	0.000
116	X	163	LEU	0	0.024	0.017	23.060	0.016	0.016	0.000	0.000	0.000	0.000
117	X	164	VAL	0	-0.019	-0.017	18.835	0.018	0.018	0.000	0.000	0.000	0.000
118	X	165	GLY	0	0.033	0.014	22.184	0.026	0.026	0.000	0.000	0.000	0.000
119	X	166	ASP	-1	-0.776	-0.887	24.679	-0.102	-0.102	0.000	0.000	0.000	0.000
120	X	167	TYR	0	-0.028	-0.044	23.135	0.010	0.010	0.000	0.000	0.000	0.000
121	X	168	VAL	0	0.024	0.010	21.823	0.018	0.018	0.000	0.000	0.000	0.000
122	X	169	ARG	1	0.792	0.882	24.881	0.101	0.101	0.000	0.000	0.000	0.000
123	X	170	ARG	1	0.802	0.881	28.478	0.124	0.124	0.000	0.000	0.000	0.000
124	X	171	LYS	1	0.829	0.932	25.118	0.075	0.075	0.000	0.000	0.000	0.000
125	X	172	LEU	0	-0.030	-0.015	25.868	0.013	0.013	0.000	0.000	0.000	0.000
126	X	173	GLY	0	-0.028	-0.003	29.385	0.008	0.008	0.000	0.000	0.000	0.000
127	X	174	LEU	0	-0.063	-0.023	29.596	0.004	0.004	0.000	0.000	0.000	0.000
128	X	175	ASP	-1	-0.758	-0.850	33.179	-0.057	-0.057	0.000	0.000	0.000	0.000
129	X	176	ARG	1	0.825	0.900	33.982	0.081	0.081	0.000	0.000	0.000	0.000
130	X	177	PHE	0	0.012	0.010	33.835	0.007	0.007	0.000	0.000	0.000	0.000
131	X	178	LYS	1	0.756	0.849	35.726	0.042	0.042	0.000	0.000	0.000	0.000
132	X	179	PRO	0	-0.008	0.025	37.360	0.006	0.006	0.000	0.000	0.000	0.000
133	X	180	SER	0	-0.005	-0.026	39.812	0.001	0.001	0.000	0.000	0.000	0.000
134	X	181	GLU	-1	-0.886	-0.959	42.815	-0.057	-0.057	0.000	0.000	0.000	0.000
135	X	182	LYS	1	0.880	0.936	44.306	0.035	0.035	0.000	0.000	0.000	0.000
136	X	183	HIS	0	0.009	0.036	37.996	-0.002	-0.002	0.000	0.000	0.000	0.000
137	X	184	ILE	0	0.010	0.011	39.782	-0.005	-0.005	0.000	0.000	0.000	0.000
138	X	185	GLU	-1	-0.747	-0.855	40.707	-0.078	-0.078	0.000	0.000	0.000	0.000
139	X	186	ARG	1	0.806	0.907	37.983	0.058	0.058	0.000	0.000	0.000	0.000
140	X	187	MET	0	-0.020	-0.009	33.179	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	188	VAL	0	-0.029	-0.019	38.179	-0.007	-0.007	0.000	0.000	0.000	0.000
142	X	189	GLU	-1	-0.748	-0.858	40.710	-0.064	-0.064	0.000	0.000	0.000	0.000
143	X	190	GLU	-1	-0.761	-0.866	35.954	-0.082	-0.082	0.000	0.000	0.000	0.000
144	X	191	VAL	0	-0.005	0.005	35.073	-0.005	-0.005	0.000	0.000	0.000	0.000
145	X	192	ASP	-1	-0.822	-0.891	37.256	-0.092	-0.092	0.000	0.000	0.000	0.000
146	X	193	LEU	0	0.040	0.012	40.016	-0.001	-0.001	0.000	0.000	0.000	0.000
147	X	194	TYR	0	0.044	0.027	30.445	0.000	0.000	0.000	0.000	0.000	0.000
148	X	195	HIS	0	0.005	0.020	36.442	-0.008	-0.008	0.000	0.000	0.000	0.000
149	X	196	ARG	1	0.790	0.869	37.421	0.080	0.080	0.000	0.000	0.000	0.000
150	X	197	THR	0	-0.093	-0.061	39.552	0.003	0.003	0.000	0.000	0.000	0.000
151	X	198	VAL	0	-0.020	0.015	33.603	0.003	0.003	0.000	0.000	0.000	0.000
152	X	199	SER	0	-0.031	-0.028	31.353	-0.005	-0.005	0.000	0.000	0.000	0.000
153	X	200	ARG	1	0.868	0.944	32.969	0.171	0.171	0.000	0.000	0.000	0.000
154	X	201	LEU	0	0.016	0.007	32.079	-0.012	-0.012	0.000	0.000	0.000	0.000
155	X	202	GLN	0	-0.079	-0.047	28.763	0.008	0.008	0.000	0.000	0.000	0.000
156	X	203	TYR	0	-0.097	-0.090	31.821	-0.004	-0.004	0.000	0.000	0.000	0.000
157	X	204	HIS	0	0.060	0.025	33.280	-0.002	-0.002	0.000	0.000	0.000	0.000
158	X	205	PRO	0	-0.020	0.003	34.636	0.002	0.002	0.000	0.000	0.000	0.000
159	X	206	SER	0	0.025	-0.002	37.485	0.005	0.005	0.000	0.000	0.000	0.000
160	X	207	PRO	0	0.054	0.009	40.169	-0.003	-0.003	0.000	0.000	0.000	0.000
161	X	208	GLU	-1	-0.824	-0.919	41.774	-0.090	-0.090	0.000	0.000	0.000	0.000
162	X	209	GLU	-1	-0.744	-0.821	37.350	-0.143	-0.143	0.000	0.000	0.000	0.000
163	X	210	VAL	0	-0.002	0.000	36.930	-0.003	-0.003	0.000	0.000	0.000	0.000
164	X	211	ARG	1	0.780	0.861	38.041	0.079	0.079	0.000	0.000	0.000	0.000
165	X	212	LEU	0	-0.004	0.002	37.956	0.003	0.003	0.000	0.000	0.000	0.000
166	X	213	ALA	0	0.042	0.022	34.042	0.000	0.000	0.000	0.000	0.000	0.000
167	X	214	MET	0	-0.024	-0.012	35.289	-0.002	-0.002	0.000	0.000	0.000	0.000
168	X	215	ARG	1	0.924	0.972	37.044	0.091	0.091	0.000	0.000	0.000	0.000
169	X	216	ASN	0	-0.058	-0.035	36.146	0.009	0.009	0.000	0.000	0.000	0.000
170	X	217	ILE	0	-0.012	0.011	30.462	-0.005	-0.005	0.000	0.000	0.000	0.000
171	X	218	PRO	0	-0.053	-0.008	30.486	0.009	0.009	0.000	0.000	0.000	0.000
172	X	219	ILE	0	-0.013	-0.014	27.400	0.009	0.009	0.000	0.000	0.000	0.000
173	X	220	GLU	-1	-0.810	-0.873	30.893	-0.063	-0.063	0.000	0.000	0.000	0.000
174	X	221	ILE	0	-0.016	0.001	28.119	-0.002	-0.002	0.000	0.000	0.000	0.000
175	X	222	THR	0	0.055	0.010	29.114	0.004	0.004	0.000	0.000	0.000	0.000
176	X	223	GLY	0	-0.011	-0.025	28.727	-0.013	-0.013	0.000	0.000	0.000	0.000
177	X	224	GLU	-1	-0.885	-0.914	28.612	-0.026	-0.026	0.000	0.000	0.000	0.000
178	X	225	ALA	0	-0.069	-0.019	30.590	-0.009	-0.009	0.000	0.000	0.000	0.000
179	X	226	THR	0	-0.105	-0.097	28.819	0.000	0.000	0.000	0.000	0.000	0.000
180	X	227	ASP	-1	-0.841	-0.897	31.450	-0.105	-0.105	0.000	0.000	0.000	0.000
181	X	228	GLU	-1	-0.946	-0.973	34.745	-0.039	-0.039	0.000	0.000	0.000	0.000
182	X	229	VAL	0	-0.021	-0.004	38.179	0.001	0.001	0.000	0.000	0.000	0.000
183	X	230	GLU	-1	-0.839	-0.910	40.229	-0.039	-0.039	0.000	0.000	0.000	0.000
184	X	231	VAL	0	-0.037	-0.002	39.660	-0.003	-0.003	0.000	0.000	0.000	0.000
185	X	232	SER	0	-0.012	-0.010	43.009	0.006	0.006	0.000	0.000	0.000	0.000
186	X	233	HIS	0	-0.083	-0.062	43.683	0.006	0.006	0.000	0.000	0.000	0.000
187	X	234	ARG	1	0.790	0.884	42.808	0.037	0.037	0.000	0.000	0.000	0.000
188	X	235	ASP	-1	-0.839	-0.930	43.295	-0.027	-0.027	0.000	0.000	0.000	0.000
189	X	236	ILE	0	-0.028	-0.003	40.575	0.001	0.001	0.000	0.000	0.000	0.000
190	X	237	PRO	0	0.012	-0.007	41.133	0.001	0.001	0.000	0.000	0.000	0.000
191	X	238	GLY	0	-0.029	-0.015	37.807	0.003	0.003	0.000	0.000	0.000	0.000
192	X	239	VAL	0	-0.017	0.001	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
193	X	240	GLU	-1	-0.790	-0.849	34.023	-0.034	-0.034	0.000	0.000	0.000	0.000
194	X	241	THR	0	0.048	0.030	34.768	0.003	0.003	0.000	0.000	0.000	0.000
195	X	242	ASN	0	0.025	0.010	37.569	-0.006	-0.006	0.000	0.000	0.000	0.000
196	X	243	GLN	0	0.002	-0.012	37.181	-0.002	-0.002	0.000	0.000	0.000	0.000
197	X	244	LEU	0	0.024	0.014	35.253	-0.003	-0.003	0.000	0.000	0.000	0.000
198	X	245	ARG	1	0.853	0.902	31.976	0.079	0.079	0.000	0.000	0.000	0.000
199	X	246	GLY	0	0.049	0.016	30.566	-0.009	-0.009	0.000	0.000	0.000	0.000
200	X	247	GLY	0	-0.017	-0.021	26.862	-0.014	-0.014	0.000	0.000	0.000	0.000
201	X	248	ALA	0	0.006	0.001	27.304	-0.015	-0.015	0.000	0.000	0.000	0.000
202	X	249	ILE	0	0.015	0.011	29.460	-0.009	-0.009	0.000	0.000	0.000	0.000
203	X	250	LEU	0	-0.028	-0.006	26.574	-0.008	-0.008	0.000	0.000	0.000	0.000
204	X	251	VAL	0	-0.014	0.002	24.361	-0.015	-0.015	0.000	0.000	0.000	0.000
205	X	252	LEU	0	0.000	0.002	26.985	-0.012	-0.012	0.000	0.000	0.000	0.000
206	X	253	ALA	0	0.021	0.011	30.296	-0.004	-0.004	0.000	0.000	0.000	0.000
207	X	254	GLU	-1	-0.870	-0.945	27.494	-0.233	-0.233	0.000	0.000	0.000	0.000
208	X	255	GLY	0	0.071	0.015	25.808	-0.028	-0.028	0.000	0.000	0.000	0.000
209	X	256	VAL	0	-0.046	-0.030	26.623	-0.010	-0.010	0.000	0.000	0.000	0.000
210	X	257	LEU	0	0.003	0.017	28.650	-0.003	-0.003	0.000	0.000	0.000	0.000
211	X	258	GLN	0	0.004	0.019	27.940	-0.012	-0.012	0.000	0.000	0.000	0.000
212	X	259	LYS	1	0.759	0.880	24.643	0.295	0.295	0.000	0.000	0.000	0.000
213	X	260	ALA	0	0.090	0.074	27.149	-0.016	-0.016	0.000	0.000	0.000	0.000
214	X	261	LYS	1	0.870	0.913	29.176	0.205	0.205	0.000	0.000	0.000	0.000
215	X	262	LYS	1	0.881	0.925	22.623	0.398	0.398	0.000	0.000	0.000	0.000
216	X	263	LEU	0	0.052	0.017	23.961	-0.022	-0.022	0.000	0.000	0.000	0.000
217	X	264	VAL	0	0.046	0.023	25.920	-0.002	-0.002	0.000	0.000	0.000	0.000
218	X	265	LYS	1	0.965	0.989	24.366	0.342	0.342	0.000	0.000	0.000	0.000
219	X	266	TYR	0	-0.064	-0.034	18.583	-0.033	-0.033	0.000	0.000	0.000	0.000
220	X	267	ILE	0	0.049	0.023	23.922	0.003	0.003	0.000	0.000	0.000	0.000
221	X	268	ASP	-1	-0.857	-0.922	26.785	-0.194	-0.194	0.000	0.000	0.000	0.000
222	X	269	LYS	1	0.750	0.877	19.958	0.480	0.480	0.000	0.000	0.000	0.000
223	X	270	MET	0	-0.063	-0.034	20.137	-0.003	-0.003	0.000	0.000	0.000	0.000
224	X	271	GLY	0	0.003	0.022	24.653	0.018	0.018	0.000	0.000	0.000	0.000
225	X	272	ILE	0	-0.055	-0.025	24.557	0.016	0.016	0.000	0.000	0.000	0.000
226	X	273	GLU	-1	-0.862	-0.925	28.724	-0.119	-0.119	0.000	0.000	0.000	0.000
227	X	274	GLY	0	-0.018	-0.017	31.713	-0.001	-0.001	0.000	0.000	0.000	0.000
228	X	275	TRP	0	-0.046	-0.039	28.717	-0.003	-0.003	0.000	0.000	0.000	0.000
229	X	276	GLU	-1	-0.824	-0.921	32.996	-0.151	-0.151	0.000	0.000	0.000	0.000
230	X	277	TRP	0	0.078	0.034	32.321	-0.006	-0.006	0.000	0.000	0.000	0.000
231	X	278	LEU	0	-0.052	-0.016	29.655	-0.003	-0.003	0.000	0.000	0.000	0.000
232	X	279	LYS	1	0.835	0.915	31.658	0.161	0.161	0.000	0.000	0.000	0.000
233	X	280	GLU	-1	-0.895	-0.951	34.897	-0.115	-0.115	0.000	0.000	0.000	0.000
234	X	281	PHE	0	-0.031	-0.008	33.944	0.001	0.001	0.000	0.000	0.000	0.000
235	X	282	VAL	0	-0.023	-0.026	32.247	-0.003	-0.003	0.000	0.000	0.000	0.000
236	X	283	GLU	-1	-0.814	-0.889	35.544	-0.140	-0.140	0.000	0.000	0.000	0.000
237	X	284	ALA	0	0.023	0.015	38.421	0.002	0.002	0.000	0.000	0.000	0.000
238	X	285	LYS	1	0.821	0.896	37.104	0.148	0.148	0.000	0.000	0.000	0.000
239	X	286	GLU	-1	-0.888	-0.928	34.851	-0.198	-0.198	0.000	0.000	0.000	0.000
240	X	287	LYS	1	0.784	0.883	39.151	0.138	0.138	0.000	0.000	0.000	0.000
241	X	288	GLY	0	-0.024	0.004	42.254	0.005	0.005	0.000	0.000	0.000	0.000
242	X	289	GLU	-1	-0.963	-0.971	43.741	-0.095	-0.095	0.000	0.000	0.000	0.000
243	X	290	GLU	-1	-0.984	-0.988	43.916	-0.090	-0.090	0.000	0.000	0.000	0.000
244	X	291	ILE	0	-0.057	-0.033	41.092	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:48:SER)