FMO DATABASE

FMODB ID: 2N3LR

Calculation Name: 2BOE-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BOE

Chain ID: X

ChEMBL ID:

UniProt ID: P26222

Base Structure: X-ray

Registration Date: 2023-09-23

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	283
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3797293.067323
FMO2-HF: Nuclear repulsion	3689764.810166
FMO2-HF: Total energy	-107528.257157
FMO2-MP2: Total energy	-107838.215449

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:ASP)

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

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.
12.346	14.869	0.005	-1.309	-1.218	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.959 / q_NPA : -0.988

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	-0.029	-0.009	3.828	-5.796	-3.599	0.007	-1.229	-0.975	0.008
4	X	5	PHE	0	0.020	0.007	6.236	-4.144	-4.144	0.000	0.000	0.000	0.000
5	X	6	TYR	0	0.011	-0.003	6.522	2.904	2.904	0.000	0.000	0.000	0.000
6	X	7	VAL	0	0.021	0.011	5.994	-0.165	-0.165	0.000	0.000	0.000	0.000
7	X	8	ASN	0	0.037	0.011	8.841	-1.796	-1.796	0.000	0.000	0.000	0.000
8	X	9	PRO	0	0.007	-0.004	12.620	-0.088	-0.088	0.000	0.000	0.000	0.000
9	X	10	ASN	0	0.019	-0.002	13.953	-0.803	-0.803	0.000	0.000	0.000	0.000
10	X	11	MET	0	-0.038	0.024	10.514	-1.135	-1.135	0.000	0.000	0.000	0.000
11	X	12	SER	0	0.101	0.038	16.314	-0.049	-0.049	0.000	0.000	0.000	0.000
12	X	13	SER	0	0.025	0.016	14.132	-0.177	-0.177	0.000	0.000	0.000	0.000
13	X	14	ALA	0	0.012	0.000	13.241	0.031	0.031	0.000	0.000	0.000	0.000
14	X	15	GLU	-1	-0.958	-0.977	14.990	13.667	13.667	0.000	0.000	0.000	0.000
15	X	16	TRP	0	-0.004	-0.006	18.247	-0.426	-0.426	0.000	0.000	0.000	0.000
16	X	17	VAL	0	0.006	-0.012	14.649	-0.537	-0.537	0.000	0.000	0.000	0.000
17	X	18	ARG	1	0.818	0.907	15.760	-17.826	-17.826	0.000	0.000	0.000	0.000
18	X	19	ASN	0	0.010	0.010	19.114	-0.537	-0.537	0.000	0.000	0.000	0.000
19	X	20	ASN	0	-0.094	-0.030	21.109	-1.292	-1.292	0.000	0.000	0.000	0.000
20	X	21	PRO	0	0.020	0.017	19.950	0.483	0.483	0.000	0.000	0.000	0.000
21	X	22	ASN	0	-0.007	-0.018	20.773	0.674	0.674	0.000	0.000	0.000	0.000
22	X	23	ASP	-1	-0.777	-0.852	21.437	13.593	13.593	0.000	0.000	0.000	0.000
23	X	24	PRO	0	0.024	0.002	21.083	0.662	0.662	0.000	0.000	0.000	0.000
24	X	25	ARG	1	0.809	0.876	19.161	-13.206	-13.206	0.000	0.000	0.000	0.000
25	X	26	THR	0	-0.022	-0.017	16.991	1.276	1.276	0.000	0.000	0.000	0.000
26	X	27	PRO	0	-0.026	-0.013	15.026	1.403	1.403	0.000	0.000	0.000	0.000
27	X	28	VAL	0	0.059	0.037	13.150	1.633	1.633	0.000	0.000	0.000	0.000
28	X	29	ILE	0	0.023	0.011	12.421	1.922	1.922	0.000	0.000	0.000	0.000
29	X	30	ARG	1	0.917	0.963	11.346	-20.237	-20.237	0.000	0.000	0.000	0.000
30	X	31	ASP	-1	-0.925	-0.966	8.973	29.615	29.615	0.000	0.000	0.000	0.000
31	X	32	ARG	1	0.853	0.920	7.581	-24.135	-24.135	0.000	0.000	0.000	0.000
32	X	33	ILE	0	0.034	0.009	9.208	0.973	0.973	0.000	0.000	0.000	0.000
33	X	34	ALA	0	-0.030	-0.018	10.088	1.309	1.309	0.000	0.000	0.000	0.000
34	X	35	SER	0	-0.042	-0.012	6.445	-0.062	-0.062	0.000	0.000	0.000	0.000
35	X	36	VAL	0	0.010	0.022	5.557	6.861	6.861	0.000	0.000	0.000	0.000
36	X	37	PRO	0	-0.033	-0.017	4.711	-5.627	-5.596	-0.001	-0.005	-0.024	0.000
37	X	38	GLN	0	0.039	0.014	7.801	-1.833	-1.833	0.000	0.000	0.000	0.000
38	X	39	GLY	0	-0.001	0.008	11.489	-0.584	-0.584	0.000	0.000	0.000	0.000
39	X	40	THR	0	-0.039	-0.009	14.784	-0.211	-0.211	0.000	0.000	0.000	0.000
40	X	41	TRP	0	-0.012	-0.028	17.037	-0.913	-0.913	0.000	0.000	0.000	0.000
41	X	42	PHE	0	-0.025	-0.012	19.583	-0.297	-0.297	0.000	0.000	0.000	0.000
42	X	43	ALA	0	0.021	-0.005	23.776	-0.177	-0.177	0.000	0.000	0.000	0.000
43	X	44	HIS	0	0.014	0.018	26.539	-0.572	-0.572	0.000	0.000	0.000	0.000
44	X	45	HIS	0	0.044	0.022	29.309	0.303	0.303	0.000	0.000	0.000	0.000
45	X	46	ASN	0	-0.002	-0.002	27.558	-0.299	-0.299	0.000	0.000	0.000	0.000
46	X	47	PRO	0	0.042	0.023	31.237	0.233	0.233	0.000	0.000	0.000	0.000
47	X	48	GLY	0	-0.008	0.006	33.256	-0.185	-0.185	0.000	0.000	0.000	0.000
48	X	49	GLN	0	-0.054	-0.047	29.496	0.108	0.108	0.000	0.000	0.000	0.000
49	X	50	ILE	0	-0.036	0.009	25.301	0.429	0.429	0.000	0.000	0.000	0.000
50	X	51	THR	0	0.019	-0.010	26.241	0.332	0.332	0.000	0.000	0.000	0.000
51	X	52	GLY	0	0.011	0.003	26.097	0.347	0.347	0.000	0.000	0.000	0.000
52	X	53	GLN	0	-0.001	-0.008	23.609	0.523	0.523	0.000	0.000	0.000	0.000
53	X	54	VAL	0	0.031	0.025	21.651	0.719	0.719	0.000	0.000	0.000	0.000
54	X	55	ASP	-1	-0.860	-0.938	21.160	13.098	13.098	0.000	0.000	0.000	0.000
55	X	56	ALA	0	-0.017	0.002	21.528	0.467	0.467	0.000	0.000	0.000	0.000
56	X	57	LEU	0	-0.021	-0.008	15.256	0.661	0.661	0.000	0.000	0.000	0.000
57	X	58	MET	0	-0.013	-0.008	16.756	1.283	1.283	0.000	0.000	0.000	0.000
58	X	59	SER	0	-0.010	0.000	17.613	0.430	0.430	0.000	0.000	0.000	0.000
59	X	60	ALA	0	-0.019	0.001	15.800	0.308	0.308	0.000	0.000	0.000	0.000
60	X	61	ALA	0	-0.013	-0.006	12.987	0.927	0.927	0.000	0.000	0.000	0.000
61	X	62	GLN	0	0.053	0.014	13.060	1.600	1.600	0.000	0.000	0.000	0.000
62	X	63	ALA	0	-0.060	-0.025	14.594	0.133	0.133	0.000	0.000	0.000	0.000
63	X	64	ALA	0	-0.050	-0.023	10.313	0.174	0.174	0.000	0.000	0.000	0.000
64	X	65	GLY	0	-0.012	0.010	9.753	1.749	1.749	0.000	0.000	0.000	0.000
65	X	66	LYS	1	0.830	0.921	4.278	-43.334	-43.168	0.000	-0.069	-0.097	0.000
66	X	67	ILE	0	0.027	0.013	10.083	-2.338	-2.338	0.000	0.000	0.000	0.000
67	X	68	PRO	0	-0.017	-0.010	10.952	2.367	2.367	0.000	0.000	0.000	0.000
68	X	69	ILE	0	0.029	0.026	10.370	-0.906	-0.906	0.000	0.000	0.000	0.000
69	X	70	LEU	0	-0.035	-0.022	14.160	-0.378	-0.378	0.000	0.000	0.000	0.000
70	X	71	VAL	0	0.010	0.013	17.785	-0.056	-0.056	0.000	0.000	0.000	0.000
71	X	72	VAL	0	-0.020	0.007	20.371	-0.337	-0.337	0.000	0.000	0.000	0.000
72	X	73	SER	0	-0.012	-0.025	24.094	0.044	0.044	0.000	0.000	0.000	0.000
73	X	74	ASN	0	0.007	-0.004	26.446	-0.273	-0.273	0.000	0.000	0.000	0.000
74	X	75	ALA	0	-0.011	0.009	29.815	-0.407	-0.407	0.000	0.000	0.000	0.000
75	X	76	PRO	0	0.015	0.011	32.177	0.119	0.119	0.000	0.000	0.000	0.000
76	X	77	GLY	0	0.040	-0.004	35.137	0.065	0.065	0.000	0.000	0.000	0.000
77	X	78	ARG	1	0.828	0.916	27.616	-11.309	-11.309	0.000	0.000	0.000	0.000
78	X	79	ASP	-1	-0.799	-0.874	34.418	8.756	8.756	0.000	0.000	0.000	0.000
79	X	80	CYS	0	-0.139	-0.050	37.667	-0.463	-0.463	0.000	0.000	0.000	0.000
80	X	81	GLY	0	-0.006	-0.007	39.290	-0.220	-0.220	0.000	0.000	0.000	0.000
81	X	82	ASN	0	0.038	0.043	37.777	0.004	0.004	0.000	0.000	0.000	0.000
82	X	83	HIS	0	-0.006	-0.017	39.494	-0.203	-0.203	0.000	0.000	0.000	0.000
83	X	84	SER	0	-0.089	-0.048	40.947	-0.116	-0.116	0.000	0.000	0.000	0.000
84	X	85	SER	0	-0.046	-0.020	36.876	0.208	0.208	0.000	0.000	0.000	0.000
85	X	86	GLY	0	0.001	0.015	34.377	-0.123	-0.123	0.000	0.000	0.000	0.000
86	X	87	GLY	0	-0.014	-0.014	32.389	-0.015	-0.015	0.000	0.000	0.000	0.000
87	X	88	ALA	0	-0.018	-0.029	33.443	-0.224	-0.224	0.000	0.000	0.000	0.000
88	X	89	PRO	0	0.001	-0.003	35.166	-0.099	-0.099	0.000	0.000	0.000	0.000
89	X	90	SER	0	0.013	0.011	38.026	-0.202	-0.202	0.000	0.000	0.000	0.000
90	X	91	HIS	0	0.111	0.054	35.818	0.365	0.365	0.000	0.000	0.000	0.000
91	X	92	SER	0	-0.030	-0.010	36.803	0.147	0.147	0.000	0.000	0.000	0.000
92	X	93	ALA	0	0.002	-0.004	37.438	0.100	0.100	0.000	0.000	0.000	0.000
93	X	94	TYR	0	-0.044	-0.038	28.287	0.135	0.135	0.000	0.000	0.000	0.000
94	X	95	ARG	1	0.882	0.934	32.769	-8.339	-8.339	0.000	0.000	0.000	0.000
95	X	96	SER	0	0.059	0.034	33.732	0.064	0.064	0.000	0.000	0.000	0.000
96	X	97	TRP	0	-0.024	-0.019	26.394	0.176	0.176	0.000	0.000	0.000	0.000
97	X	98	ILE	0	0.012	0.003	26.601	0.337	0.337	0.000	0.000	0.000	0.000
98	X	99	ASP	-1	-0.791	-0.863	29.019	9.822	9.822	0.000	0.000	0.000	0.000
99	X	100	GLU	-1	-0.909	-0.957	30.447	9.614	9.614	0.000	0.000	0.000	0.000
100	X	101	PHE	0	-0.010	-0.001	21.704	0.303	0.303	0.000	0.000	0.000	0.000
101	X	102	ALA	0	0.000	-0.006	25.839	0.448	0.448	0.000	0.000	0.000	0.000
102	X	103	ALA	0	-0.007	0.005	26.642	0.224	0.224	0.000	0.000	0.000	0.000
103	X	104	GLY	0	-0.016	-0.004	25.256	-0.071	-0.071	0.000	0.000	0.000	0.000
104	X	105	LEU	0	-0.009	-0.016	21.044	0.507	0.507	0.000	0.000	0.000	0.000
105	X	106	LYS	1	0.909	0.962	22.496	-11.012	-11.012	0.000	0.000	0.000	0.000
106	X	107	ASN	0	-0.013	-0.010	23.699	0.232	0.232	0.000	0.000	0.000	0.000
107	X	108	ARG	1	0.800	0.918	18.684	-13.727	-13.727	0.000	0.000	0.000	0.000
108	X	109	PRO	0	0.016	0.025	15.408	-0.393	-0.393	0.000	0.000	0.000	0.000
109	X	110	ALA	0	0.041	-0.002	15.695	0.449	0.449	0.000	0.000	0.000	0.000
110	X	111	TYR	0	-0.019	0.003	13.613	-0.338	-0.338	0.000	0.000	0.000	0.000
111	X	112	ILE	0	0.006	0.002	16.578	0.363	0.363	0.000	0.000	0.000	0.000
112	X	113	ILE	0	0.011	0.003	16.906	-0.427	-0.427	0.000	0.000	0.000	0.000
113	X	114	VAL	0	0.010	-0.014	20.650	-0.327	-0.327	0.000	0.000	0.000	0.000
114	X	115	GLU	-1	-0.661	-0.841	24.436	11.237	11.237	0.000	0.000	0.000	0.000
115	X	116	PRO	0	0.016	0.003	22.452	-0.268	-0.268	0.000	0.000	0.000	0.000
116	X	117	ASP	-1	-0.856	-0.945	24.905	12.310	12.310	0.000	0.000	0.000	0.000
117	X	118	LEU	0	-0.037	-0.006	27.629	-0.464	-0.464	0.000	0.000	0.000	0.000
118	X	119	ILE	0	0.047	0.005	29.165	-0.408	-0.408	0.000	0.000	0.000	0.000
119	X	120	SER	0	0.011	-0.012	28.395	-0.330	-0.330	0.000	0.000	0.000	0.000
120	X	121	LEU	0	0.012	0.016	30.764	-0.282	-0.282	0.000	0.000	0.000	0.000
121	X	122	MET	0	-0.002	0.019	33.430	-0.309	-0.309	0.000	0.000	0.000	0.000
122	X	123	SER	0	-0.016	-0.016	34.737	-0.249	-0.249	0.000	0.000	0.000	0.000
123	X	124	SER	0	-0.031	-0.008	36.897	-0.250	-0.250	0.000	0.000	0.000	0.000
124	X	126	MET	0	0.027	0.005	41.164	-0.114	-0.114	0.000	0.000	0.000	0.000
125	X	127	GLN	0	0.052	0.020	42.517	0.175	0.175	0.000	0.000	0.000	0.000
126	X	128	HIS	0	0.005	0.002	42.689	0.102	0.102	0.000	0.000	0.000	0.000
127	X	129	VAL	0	0.029	0.023	38.860	0.104	0.104	0.000	0.000	0.000	0.000
128	X	130	GLN	0	-0.023	-0.039	38.212	0.323	0.323	0.000	0.000	0.000	0.000
129	X	131	GLN	0	-0.002	-0.011	38.045	0.109	0.109	0.000	0.000	0.000	0.000
130	X	132	GLU	-1	-0.855	-0.928	38.998	8.024	8.024	0.000	0.000	0.000	0.000
131	X	133	VAL	0	-0.033	-0.009	33.525	0.227	0.227	0.000	0.000	0.000	0.000
132	X	134	LEU	0	-0.011	-0.012	33.505	0.345	0.345	0.000	0.000	0.000	0.000
133	X	135	GLU	-1	-0.912	-0.959	34.629	8.148	8.148	0.000	0.000	0.000	0.000
134	X	136	THR	0	-0.049	-0.028	32.549	0.034	0.034	0.000	0.000	0.000	0.000
135	X	137	MET	0	-0.037	0.002	27.326	0.248	0.248	0.000	0.000	0.000	0.000
136	X	138	ALA	0	0.026	0.015	30.608	0.284	0.284	0.000	0.000	0.000	0.000
137	X	139	TYR	0	-0.117	-0.096	32.247	0.049	0.049	0.000	0.000	0.000	0.000
138	X	140	ALA	0	0.033	0.012	28.582	0.119	0.119	0.000	0.000	0.000	0.000
139	X	141	GLY	0	0.026	0.008	27.385	0.331	0.331	0.000	0.000	0.000	0.000
140	X	142	LYS	1	0.788	0.872	28.099	-9.307	-9.307	0.000	0.000	0.000	0.000
141	X	143	ALA	0	0.023	0.024	30.106	0.048	0.048	0.000	0.000	0.000	0.000
142	X	144	LEU	0	-0.005	-0.013	24.236	0.198	0.198	0.000	0.000	0.000	0.000
143	X	145	LYS	1	0.859	0.934	25.860	-10.910	-10.910	0.000	0.000	0.000	0.000
144	X	146	ALA	0	-0.025	-0.002	26.930	0.029	0.029	0.000	0.000	0.000	0.000
145	X	147	GLY	0	0.002	0.020	26.886	-0.126	-0.126	0.000	0.000	0.000	0.000
146	X	148	SER	0	-0.053	-0.064	21.572	0.115	0.115	0.000	0.000	0.000	0.000
147	X	149	SER	0	0.019	0.018	24.350	0.338	0.338	0.000	0.000	0.000	0.000
148	X	150	GLN	0	-0.024	-0.015	18.499	0.870	0.870	0.000	0.000	0.000	0.000
149	X	151	ALA	0	-0.039	-0.004	19.606	0.946	0.946	0.000	0.000	0.000	0.000
150	X	152	ARG	1	0.928	0.956	17.366	-16.566	-16.566	0.000	0.000	0.000	0.000
151	X	153	ILE	0	0.010	0.011	19.640	0.515	0.515	0.000	0.000	0.000	0.000
152	X	154	TYR	0	-0.056	-0.059	17.065	-0.031	-0.031	0.000	0.000	0.000	0.000
153	X	155	PHE	0	0.020	-0.006	21.777	-0.004	-0.004	0.000	0.000	0.000	0.000
154	X	156	ASP	-1	-0.834	-0.893	22.699	14.164	14.164	0.000	0.000	0.000	0.000
155	X	157	ALA	0	0.034	0.007	23.992	-0.643	-0.643	0.000	0.000	0.000	0.000
156	X	158	GLY	0	0.005	0.038	25.388	-0.363	-0.363	0.000	0.000	0.000	0.000
157	X	159	HIS	1	0.858	0.905	23.659	-11.668	-11.668	0.000	0.000	0.000	0.000
158	X	160	SER	0	-0.032	-0.026	24.250	-0.692	-0.692	0.000	0.000	0.000	0.000
159	X	161	ALA	0	-0.044	-0.022	26.515	-0.039	-0.039	0.000	0.000	0.000	0.000
160	X	162	TRP	0	-0.045	-0.021	27.572	-0.120	-0.120	0.000	0.000	0.000	0.000
161	X	163	HIS	0	0.058	0.031	30.518	-0.067	-0.067	0.000	0.000	0.000	0.000
162	X	164	SER	0	-0.023	-0.004	31.572	0.308	0.308	0.000	0.000	0.000	0.000
163	X	165	PRO	0	0.083	0.015	29.541	-0.019	-0.019	0.000	0.000	0.000	0.000
164	X	166	ALA	0	0.018	0.019	31.139	0.055	0.055	0.000	0.000	0.000	0.000
165	X	167	GLN	0	-0.022	-0.005	34.325	-0.287	-0.287	0.000	0.000	0.000	0.000
166	X	168	MET	0	0.020	0.023	28.443	-0.107	-0.107	0.000	0.000	0.000	0.000
167	X	169	ALA	0	0.015	-0.001	31.079	0.070	0.070	0.000	0.000	0.000	0.000
168	X	170	SER	0	-0.025	-0.010	31.982	-0.071	-0.071	0.000	0.000	0.000	0.000
169	X	171	TRP	0	0.033	0.010	32.519	-0.040	-0.040	0.000	0.000	0.000	0.000
170	X	172	LEU	0	0.026	0.005	27.775	0.002	0.002	0.000	0.000	0.000	0.000
171	X	173	GLN	0	-0.011	-0.011	31.584	0.065	0.065	0.000	0.000	0.000	0.000
172	X	174	GLN	0	-0.039	-0.010	34.080	-0.241	-0.241	0.000	0.000	0.000	0.000
173	X	175	ALA	0	-0.035	0.006	31.864	-0.133	-0.133	0.000	0.000	0.000	0.000
174	X	176	ASP	-1	-0.771	-0.884	32.475	9.539	9.539	0.000	0.000	0.000	0.000
175	X	177	ILE	0	0.017	0.014	26.147	0.174	0.174	0.000	0.000	0.000	0.000
176	X	178	SER	0	0.003	0.001	28.945	0.431	0.431	0.000	0.000	0.000	0.000
177	X	179	ASN	0	-0.063	-0.024	30.298	0.193	0.193	0.000	0.000	0.000	0.000
178	X	180	SER	0	-0.087	-0.052	29.723	-0.152	-0.152	0.000	0.000	0.000	0.000
179	X	181	ALA	0	-0.010	0.006	24.998	0.258	0.258	0.000	0.000	0.000	0.000
180	X	182	HIS	0	-0.040	-0.009	21.648	0.149	0.149	0.000	0.000	0.000	0.000
181	X	183	GLY	0	0.042	0.015	22.130	0.244	0.244	0.000	0.000	0.000	0.000
182	X	184	ILE	0	-0.037	0.004	21.900	-0.381	-0.381	0.000	0.000	0.000	0.000
183	X	185	ALA	0	0.032	0.016	19.443	0.873	0.873	0.000	0.000	0.000	0.000
184	X	186	THR	0	-0.042	-0.040	19.443	-0.643	-0.643	0.000	0.000	0.000	0.000
185	X	187	ASN	0	0.004	-0.024	18.175	-0.007	-0.007	0.000	0.000	0.000	0.000
186	X	188	THR	0	0.010	0.002	19.276	0.837	0.837	0.000	0.000	0.000	0.000
187	X	189	SER	0	-0.011	-0.008	19.315	-0.605	-0.605	0.000	0.000	0.000	0.000
188	X	190	ASN	0	-0.053	-0.008	20.638	-0.705	-0.705	0.000	0.000	0.000	0.000
189	X	191	TYR	0	-0.006	-0.021	20.036	0.956	0.956	0.000	0.000	0.000	0.000
190	X	192	ARG	1	0.876	0.955	21.434	-12.418	-12.418	0.000	0.000	0.000	0.000
191	X	193	TRP	0	0.107	0.047	19.373	1.160	1.160	0.000	0.000	0.000	0.000
192	X	194	THR	0	0.056	0.020	15.084	-0.612	-0.612	0.000	0.000	0.000	0.000
193	X	195	ALA	0	-0.003	0.006	18.180	-0.186	-0.186	0.000	0.000	0.000	0.000
194	X	196	ASP	-1	-0.867	-0.936	20.743	12.567	12.567	0.000	0.000	0.000	0.000
195	X	197	GLU	-1	-0.744	-0.849	19.423	13.799	13.799	0.000	0.000	0.000	0.000
196	X	198	VAL	0	0.022	0.012	17.852	-0.236	-0.236	0.000	0.000	0.000	0.000
197	X	199	ALA	0	-0.025	-0.008	20.544	-0.454	-0.454	0.000	0.000	0.000	0.000
198	X	200	TYR	0	-0.036	-0.040	23.945	-0.635	-0.635	0.000	0.000	0.000	0.000
199	X	201	ALA	0	0.049	0.020	21.298	-0.429	-0.429	0.000	0.000	0.000	0.000
200	X	202	LYS	1	0.849	0.902	21.672	-14.547	-14.547	0.000	0.000	0.000	0.000
201	X	203	ALA	0	-0.030	-0.004	24.495	-0.485	-0.485	0.000	0.000	0.000	0.000
202	X	204	VAL	0	-0.019	-0.008	26.175	-0.480	-0.480	0.000	0.000	0.000	0.000
203	X	205	LEU	0	0.002	-0.007	22.204	-0.383	-0.383	0.000	0.000	0.000	0.000
204	X	206	SER	0	-0.058	-0.024	26.863	-0.407	-0.407	0.000	0.000	0.000	0.000
205	X	207	ALA	0	-0.016	-0.010	29.446	-0.341	-0.341	0.000	0.000	0.000	0.000
206	X	208	ILE	0	-0.054	-0.017	27.943	-0.315	-0.315	0.000	0.000	0.000	0.000
207	X	209	GLY	0	0.013	0.016	30.580	-0.308	-0.308	0.000	0.000	0.000	0.000
208	X	210	ASN	0	-0.006	-0.009	28.848	-0.021	-0.021	0.000	0.000	0.000	0.000
209	X	211	PRO	0	0.014	-0.003	27.409	0.430	0.430	0.000	0.000	0.000	0.000
210	X	212	SER	0	-0.072	-0.038	25.064	0.542	0.542	0.000	0.000	0.000	0.000
211	X	213	LEU	0	-0.006	0.013	23.585	0.514	0.514	0.000	0.000	0.000	0.000
212	X	214	ARG	1	0.871	0.945	18.809	-14.774	-14.774	0.000	0.000	0.000	0.000
213	X	215	ALA	0	0.006	0.001	19.265	-0.463	-0.463	0.000	0.000	0.000	0.000
214	X	216	VAL	0	-0.021	0.003	14.812	0.992	0.992	0.000	0.000	0.000	0.000
215	X	217	ILE	0	-0.006	-0.005	15.013	-1.127	-1.127	0.000	0.000	0.000	0.000
216	X	218	ASP	-1	-0.685	-0.835	14.316	22.120	22.120	0.000	0.000	0.000	0.000
217	X	219	THR	0	-0.046	-0.039	11.042	-1.442	-1.442	0.000	0.000	0.000	0.000
218	X	220	SER	0	0.008	-0.008	13.011	0.580	0.580	0.000	0.000	0.000	0.000
219	X	221	ARG	1	0.810	0.891	14.059	-15.561	-15.561	0.000	0.000	0.000	0.000
220	X	222	ASN	0	-0.009	-0.015	15.764	0.042	0.042	0.000	0.000	0.000	0.000
221	X	223	GLY	0	0.023	0.019	15.997	-0.343	-0.343	0.000	0.000	0.000	0.000
222	X	224	ASN	0	-0.063	-0.030	16.647	-0.017	-0.017	0.000	0.000	0.000	0.000
223	X	225	GLY	0	-0.002	0.007	19.919	-0.878	-0.878	0.000	0.000	0.000	0.000
224	X	226	PRO	0	-0.030	-0.009	21.882	0.116	0.116	0.000	0.000	0.000	0.000
225	X	227	ALA	0	0.023	0.016	24.654	-0.209	-0.209	0.000	0.000	0.000	0.000
226	X	228	GLY	0	0.029	0.015	27.616	-0.282	-0.282	0.000	0.000	0.000	0.000
227	X	229	ASN	0	-0.045	-0.047	28.922	0.669	0.669	0.000	0.000	0.000	0.000
228	X	230	GLU	-1	-0.938	-0.959	28.606	10.114	10.114	0.000	0.000	0.000	0.000
229	X	231	TRP	0	-0.006	-0.014	26.186	0.591	0.591	0.000	0.000	0.000	0.000
230	X	232	CYS	0	-0.077	-0.031	25.822	-0.042	-0.042	0.000	0.000	0.000	0.000
231	X	233	ASP	-1	-0.737	-0.871	24.648	12.499	12.499	0.000	0.000	0.000	0.000
232	X	234	PRO	0	-0.013	0.016	24.223	-0.277	-0.277	0.000	0.000	0.000	0.000
233	X	235	SER	0	0.046	0.016	24.352	0.597	0.597	0.000	0.000	0.000	0.000
234	X	236	GLY	0	0.003	-0.011	23.840	-0.068	-0.068	0.000	0.000	0.000	0.000
235	X	237	ARG	1	0.821	0.914	20.078	-13.495	-13.495	0.000	0.000	0.000	0.000
236	X	238	ALA	0	0.050	0.021	16.440	-0.029	-0.029	0.000	0.000	0.000	0.000
237	X	239	ILE	0	-0.035	-0.011	10.488	-0.057	-0.057	0.000	0.000	0.000	0.000
238	X	240	GLY	0	0.048	0.018	13.095	-0.580	-0.580	0.000	0.000	0.000	0.000
239	X	241	THR	0	-0.048	-0.034	8.243	1.248	1.248	0.000	0.000	0.000	0.000
240	X	242	PRO	0	0.020	0.019	5.315	-1.676	-1.676	0.000	0.000	0.000	0.000
241	X	243	SER	0	0.002	-0.013	6.714	0.271	0.271	0.000	0.000	0.000	0.000
242	X	244	THR	0	0.000	0.015	5.063	7.691	7.820	-0.001	-0.006	-0.122	0.000
243	X	245	THR	0	0.075	0.028	6.568	-3.525	-3.525	0.000	0.000	0.000	0.000
244	X	246	ASN	0	-0.064	-0.022	6.516	-7.348	-7.348	0.000	0.000	0.000	0.000
245	X	247	THR	0	-0.013	-0.011	9.545	0.166	0.166	0.000	0.000	0.000	0.000
246	X	248	GLY	0	-0.016	-0.001	12.581	-1.127	-1.127	0.000	0.000	0.000	0.000
247	X	249	ASP	-1	-0.812	-0.908	15.076	13.942	13.942	0.000	0.000	0.000	0.000
248	X	250	PRO	0	0.001	0.002	16.923	0.576	0.576	0.000	0.000	0.000	0.000
249	X	251	MET	0	-0.041	-0.015	18.940	-0.238	-0.238	0.000	0.000	0.000	0.000
250	X	252	ILE	0	-0.052	-0.022	14.936	-0.352	-0.352	0.000	0.000	0.000	0.000
251	X	253	ASP	-1	-0.780	-0.862	14.740	19.067	19.067	0.000	0.000	0.000	0.000
252	X	254	ALA	0	-0.034	-0.038	10.692	1.825	1.825	0.000	0.000	0.000	0.000
253	X	255	PHE	0	-0.025	0.000	10.047	-2.547	-2.547	0.000	0.000	0.000	0.000
254	X	256	LEU	0	0.006	-0.005	9.670	3.473	3.473	0.000	0.000	0.000	0.000
255	X	257	TRP	0	-0.012	0.017	9.956	-1.409	-1.409	0.000	0.000	0.000	0.000
256	X	258	ILE	0	-0.005	0.000	12.306	0.076	0.076	0.000	0.000	0.000	0.000
257	X	259	LYS	1	0.884	0.956	15.531	-15.968	-15.968	0.000	0.000	0.000	0.000
258	X	260	LEU	0	0.001	0.007	14.706	1.526	1.526	0.000	0.000	0.000	0.000
259	X	261	PRO	0	-0.022	-0.019	12.889	-1.632	-1.632	0.000	0.000	0.000	0.000
260	X	262	GLY	0	0.017	-0.005	15.889	0.433	0.433	0.000	0.000	0.000	0.000
261	X	263	GLU	-1	-0.928	-0.961	18.498	15.802	15.802	0.000	0.000	0.000	0.000
262	X	264	ALA	0	-0.029	-0.002	20.636	0.111	0.111	0.000	0.000	0.000	0.000
263	X	265	ASP	-1	-0.793	-0.914	23.272	14.335	14.335	0.000	0.000	0.000	0.000
264	X	266	GLY	0	-0.045	-0.023	25.450	-0.294	-0.294	0.000	0.000	0.000	0.000
265	X	268	ILE	0	-0.035	-0.011	24.416	-0.312	-0.312	0.000	0.000	0.000	0.000
266	X	269	ALA	0	-0.030	-0.019	26.844	-0.113	-0.113	0.000	0.000	0.000	0.000
267	X	270	GLY	0	0.025	0.018	28.812	-0.040	-0.040	0.000	0.000	0.000	0.000
268	X	271	ALA	0	0.026	-0.005	26.266	0.400	0.400	0.000	0.000	0.000	0.000
269	X	272	GLY	0	-0.006	0.002	22.532	-0.198	-0.198	0.000	0.000	0.000	0.000
270	X	273	GLN	0	-0.028	-0.005	22.438	0.566	0.566	0.000	0.000	0.000	0.000
271	X	274	PHE	0	0.009	0.005	16.888	0.316	0.316	0.000	0.000	0.000	0.000
272	X	275	VAL	0	0.004	0.011	21.606	-0.627	-0.627	0.000	0.000	0.000	0.000
273	X	276	PRO	0	0.000	0.001	20.133	0.475	0.475	0.000	0.000	0.000	0.000
274	X	277	GLN	0	-0.001	-0.015	20.329	0.647	0.647	0.000	0.000	0.000	0.000
275	X	278	ALA	0	0.058	0.035	21.631	0.248	0.248	0.000	0.000	0.000	0.000
276	X	279	ALA	0	0.020	0.003	16.674	0.560	0.560	0.000	0.000	0.000	0.000
277	X	280	TYR	0	-0.032	-0.023	16.767	0.810	0.810	0.000	0.000	0.000	0.000
278	X	281	GLU	-1	-0.872	-0.941	17.760	13.839	13.839	0.000	0.000	0.000	0.000
279	X	282	MET	0	-0.019	0.004	16.418	0.161	0.161	0.000	0.000	0.000	0.000
280	X	283	ALA	0	0.000	-0.005	13.366	1.092	1.092	0.000	0.000	0.000	0.000
281	X	284	ILE	0	-0.078	-0.043	14.196	1.056	1.056	0.000	0.000	0.000	0.000
282	X	285	ALA	0	-0.026	0.004	16.646	-0.380	-0.380	0.000	0.000	0.000	0.000
283	X	286	ALA	0	-0.029	0.010	13.108	0.111	0.111	0.000	0.000	0.000	0.000

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