FMO DATABASE

FMODB ID: 2L27R

Calculation Name: 2IP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2IP2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWH2

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4597440.506103
FMO2-HF: Nuclear repulsion	4470010.471022
FMO2-HF: Total energy	-127430.035081
FMO2-MP2: Total energy	-127797.262705

3D Structure Molmil

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(A:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
-6.155	-3.322	0.042	-0.888	-1.988	0.004

Interaction energy analysis for fragmet #1(A:5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.005

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	A	7	ALA	0	0.024	0.012	3.562	-3.510	-1.810	-0.003	-0.583	-1.114	0.004
4	A	8	ALA	0	0.041	0.019	3.119	-1.608	-0.979	0.044	-0.155	-0.519	0.000
5	A	9	ALA	0	0.023	0.015	3.512	0.057	0.439	0.002	-0.144	-0.240	0.000
6	A	10	ARG	1	0.969	0.986	5.034	-1.739	-1.617	-0.001	-0.006	-0.115	0.000
7	A	11	ASN	0	0.007	0.003	7.803	0.083	0.083	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.013	0.008	7.594	0.012	0.012	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.025	0.011	8.736	0.086	0.086	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.027	-0.001	10.993	0.039	0.039	0.000	0.000	0.000	0.000
11	A	15	VAL	0	-0.003	0.002	12.768	0.004	0.004	0.000	0.000	0.000	0.000
12	A	16	VAL	0	-0.018	-0.012	12.208	0.000	0.000	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.029	-0.025	14.534	0.031	0.031	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.020	0.015	16.836	0.027	0.027	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.890	-0.946	18.865	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	20	TRP	0	0.018	-0.014	17.413	0.019	0.019	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.927	0.985	19.741	-0.212	-0.212	0.000	0.000	0.000	0.000
18	A	22	SER	0	0.019	0.014	23.291	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.843	0.930	25.142	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	24	CYS	0	-0.014	-0.008	25.239	0.001	0.001	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.035	0.024	27.252	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	TYR	0	-0.073	-0.080	29.360	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.011	-0.004	30.598	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	28	ALA	0	0.026	0.009	31.846	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	THR	0	0.004	-0.002	33.350	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.860	0.912	35.323	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.064	-0.036	35.493	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	32	GLY	0	0.035	0.035	38.259	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.010	-0.013	34.213	0.002	0.002	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.056	0.030	36.886	0.003	0.003	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.850	-0.916	38.534	0.069	0.069	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.025	-0.011	40.655	0.000	0.000	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.037	0.028	36.972	0.000	0.000	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.923	-0.944	41.257	0.095	0.095	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.149	-0.084	43.289	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.017	0.004	44.699	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.058	-0.011	42.921	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.894	-0.955	40.664	0.095	0.095	0.000	0.000	0.000	0.000
39	A	43	SER	0	0.100	0.058	39.779	0.005	0.005	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.769	-0.884	35.940	0.111	0.111	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.935	-0.985	38.460	0.085	0.085	0.000	0.000	0.000	0.000
42	A	46	THR	0	-0.041	-0.023	41.783	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.047	0.022	37.524	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.026	-0.007	39.054	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.025	-0.011	40.536	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.028	-0.013	43.032	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.027	-0.006	38.626	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	52	GLY	0	-0.027	0.005	41.575	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.064	-0.039	36.209	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.888	-0.969	36.674	0.067	0.067	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.066	0.027	37.066	0.003	0.003	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.894	-0.939	32.226	0.099	0.099	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.901	0.942	32.284	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	58	ILE	0	0.014	0.022	32.195	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	HIS	0	-0.008	0.002	31.320	0.018	0.018	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.838	0.910	26.364	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	61	LEU	0	-0.005	0.002	28.048	0.011	0.011	0.000	0.000	0.000	0.000
58	A	62	MET	0	0.027	0.022	29.052	0.007	0.007	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.943	0.982	26.670	-0.163	-0.163	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.062	-0.024	23.522	0.020	0.020	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.012	-0.011	25.619	0.014	0.014	0.000	0.000	0.000	0.000
62	A	66	VAL	0	0.007	0.016	27.996	0.008	0.008	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.031	0.000	23.822	0.015	0.015	0.000	0.000	0.000	0.000
64	A	68	PHE	0	-0.083	-0.057	19.192	0.031	0.031	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.945	-0.970	24.923	0.274	0.274	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.017	0.006	26.913	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	71	PHE	0	0.017	0.033	30.061	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	72	GLN	0	-0.042	-0.034	31.495	0.024	0.024	0.000	0.000	0.000	0.000
69	A	73	GLY	0	0.030	0.022	33.687	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.898	-0.962	33.853	0.154	0.154	0.000	0.000	0.000	0.000
71	A	75	THR	0	0.040	0.021	35.676	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.868	0.941	37.915	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.941	-0.973	39.332	0.124	0.124	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.013	0.036	39.719	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	79	TYR	0	-0.154	-0.124	33.679	0.011	0.011	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.055	0.017	36.846	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	ASN	0	-0.011	-0.015	36.369	0.010	0.010	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.030	-0.054	32.342	0.004	0.004	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.005	-0.020	33.854	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	84	THR	0	0.016	0.018	29.503	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.006	-0.024	32.708	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.023	0.001	34.626	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.016	0.006	33.659	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	88	LEU	0	-0.028	-0.021	32.415	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.917	0.980	36.639	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.963	-0.985	40.268	0.048	0.048	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.062	-0.031	42.279	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.910	-0.976	43.502	0.047	0.047	0.000	0.000	0.000	0.000
89	A	93	GLY	0	-0.025	0.004	42.900	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.045	-0.003	39.164	0.004	0.004	0.000	0.000	0.000	0.000
91	A	95	PHE	0	-0.017	-0.041	32.708	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	96	ARG	1	0.974	1.013	36.096	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.839	-0.942	37.254	0.040	0.040	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.020	-0.006	32.389	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	99	VAL	0	-0.060	-0.030	31.891	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.026	-0.014	33.294	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.043	0.023	35.418	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	102	TYR	0	-0.023	-0.039	30.653	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	103	GLY	0	-0.013	0.003	30.765	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.828	-0.865	31.817	0.020	0.020	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.717	-0.831	33.559	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.003	-0.012	31.191	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	107	HIS	0	0.022	0.026	26.577	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	108	ALA	0	-0.013	-0.007	29.443	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	109	ALA	0	0.009	-0.004	31.392	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	110	TRP	0	-0.035	-0.031	24.164	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	111	THR	0	-0.034	-0.001	26.260	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.028	0.006	26.660	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.057	0.011	24.676	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	114	CYS	0	-0.084	-0.047	23.967	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	115	GLU	-1	-0.862	-0.934	25.591	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.035	0.023	29.028	0.002	0.002	0.000	0.000	0.000	0.000
113	A	117	LEU	0	-0.042	-0.025	24.381	0.002	0.002	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.102	-0.038	26.083	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.045	-0.038	29.221	0.007	0.007	0.000	0.000	0.000	0.000
116	A	120	GLY	0	-0.005	0.000	31.988	0.005	0.005	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.036	-0.004	33.616	0.009	0.009	0.000	0.000	0.000	0.000
118	A	122	PRO	0	0.004	0.007	33.079	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.109	0.029	31.112	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	124	PHE	0	-0.028	-0.016	32.065	0.003	0.003	0.000	0.000	0.000	0.000
121	A	125	GLU	-1	-0.922	-0.960	34.918	-0.043	-0.043	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.039	-0.024	31.907	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.076	-0.023	33.390	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.069	-0.043	35.171	0.004	0.004	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.023	0.007	38.628	0.002	0.002	0.000	0.000	0.000	0.000
126	A	130	GLU	-1	-0.821	-0.921	40.198	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	131	ASP	-1	-0.770	-0.821	40.222	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	132	PHE	0	0.034	0.007	38.320	0.004	0.004	0.000	0.000	0.000	0.000
129	A	133	TYR	0	0.022	-0.007	40.165	0.006	0.006	0.000	0.000	0.000	0.000
130	A	134	SER	0	-0.078	-0.092	43.541	0.004	0.004	0.000	0.000	0.000	0.000
131	A	135	TYR	0	-0.050	-0.022	40.887	0.002	0.002	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.037	-0.020	41.356	0.003	0.003	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.917	0.961	44.893	0.007	0.007	0.000	0.000	0.000	0.000
134	A	138	ARG	1	0.825	0.914	45.118	0.014	0.014	0.000	0.000	0.000	0.000
135	A	139	CYS	0	-0.059	-0.016	45.631	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.049	0.011	46.960	0.002	0.002	0.000	0.000	0.000	0.000
137	A	141	ASP	-1	-0.857	-0.934	46.337	0.016	0.016	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.002	0.015	42.621	0.003	0.003	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.062	0.023	43.386	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.846	0.921	45.247	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.855	0.895	39.723	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	146	PHE	0	0.042	0.032	37.475	0.004	0.004	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.013	-0.010	41.232	0.003	0.003	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.009	-0.012	42.646	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.009	0.010	37.666	0.005	0.005	0.000	0.000	0.000	0.000
146	A	150	MET	0	-0.051	-0.029	38.526	0.004	0.004	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.940	0.984	40.283	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.033	0.042	36.456	0.004	0.004	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.031	-0.040	36.845	0.006	0.006	0.000	0.000	0.000	0.000
150	A	154	ASN	0	-0.044	-0.039	38.725	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.021	-0.009	35.866	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	ALA	0	-0.027	-0.001	38.002	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	PHE	0	0.017	-0.009	39.733	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	158	HIS	0	0.033	0.010	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	GLU	-1	-0.878	-0.915	39.863	0.084	0.084	0.000	0.000	0.000	0.000
156	A	160	ILE	0	0.010	0.017	43.108	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.036	-0.025	45.180	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.861	0.919	42.555	-0.075	-0.075	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.045	-0.014	41.389	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.049	-0.029	45.965	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	ASP	-1	-0.771	-0.871	49.086	0.046	0.046	0.000	0.000	0.000	0.000
162	A	166	PHE	0	0.087	0.016	49.426	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.846	0.923	54.518	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	168	GLY	0	-0.072	-0.027	57.497	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.867	0.947	55.897	-0.040	-0.040	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.015	-0.005	58.569	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	PHE	0	0.003	-0.013	53.390	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	VAL	0	0.002	-0.010	54.281	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.834	-0.905	49.818	0.026	0.026	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.003	-0.014	49.984	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	GLY	0	0.016	0.004	49.273	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.034	0.023	48.436	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.033	0.023	48.434	0.002	0.002	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.048	-0.041	47.858	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	GLY	0	0.070	0.003	49.592	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.812	-0.903	45.814	0.038	0.038	0.000	0.000	0.000	0.000
177	A	181	LEU	0	0.011	0.025	45.747	0.003	0.003	0.000	0.000	0.000	0.000
178	A	182	THR	0	0.013	-0.035	47.787	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.902	0.956	49.847	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.020	0.010	47.129	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.012	0.002	49.128	0.002	0.002	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.022	-0.025	51.160	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	GLN	0	-0.098	-0.047	51.042	0.001	0.001	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.031	0.002	49.898	0.001	0.001	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.892	-0.957	51.969	0.049	0.049	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.018	0.002	54.983	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	191	SER	0	-0.088	-0.061	58.150	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.032	0.042	55.910	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.942	0.962	57.912	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.023	0.022	56.708	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	VAL	0	-0.044	-0.012	57.095	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	MET	0	-0.026	0.048	52.333	0.001	0.001	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.033	-0.008	54.495	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.810	-0.900	51.480	0.009	0.009	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.927	0.957	53.182	0.002	0.002	0.000	0.000	0.000	0.000
196	A	200	GLU	-1	-0.916	-0.975	55.719	0.003	0.003	0.000	0.000	0.000	0.000
197	A	201	GLY	0	-0.036	-0.016	58.212	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	202	SER	0	-0.021	-0.017	53.179	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	203	LEU	0	-0.010	-0.012	54.267	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	GLY	0	-0.023	0.005	56.635	0.001	0.001	0.000	0.000	0.000	0.000
201	A	205	VAL	0	0.055	0.021	50.357	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.074	0.044	53.352	0.002	0.002	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.881	0.945	54.469	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	208	ASP	-1	-0.939	-0.967	55.339	0.021	0.021	0.000	0.000	0.000	0.000
205	A	209	ASN	0	-0.064	-0.061	49.880	0.003	0.003	0.000	0.000	0.000	0.000
206	A	210	LEU	0	-0.045	-0.026	53.065	0.003	0.003	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.023	0.020	56.140	0.000	0.000	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.012	-0.016	58.272	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	LEU	0	-0.013	-0.006	54.906	0.000	0.000	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.017	-0.009	58.955	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	215	ALA	0	-0.034	-0.001	61.497	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.047	-0.023	62.842	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.945	-0.973	64.073	0.020	0.020	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.879	0.948	59.783	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.003	0.005	56.620	0.000	0.000	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.025	-0.007	59.773	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.003	-0.014	56.741	0.001	0.001	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.003	-0.005	58.569	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	GLY	0	-0.021	-0.002	58.280	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.043	0.007	58.017	0.000	0.000	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.886	-0.945	55.122	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	226	MET	0	0.079	0.046	48.931	0.001	0.001	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.002	-0.004	50.843	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.130	-0.059	54.821	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.915	-0.948	58.223	0.006	0.006	0.000	0.000	0.000	0.000
226	A	230	VAL	0	0.001	0.001	54.681	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.006	0.005	57.283	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	SER	0	0.032	0.027	59.123	0.001	0.001	0.000	0.000	0.000	0.000
229	A	233	ASN	0	-0.077	-0.041	61.507	0.001	0.001	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.031	0.030	57.751	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.810	-0.920	56.936	0.027	0.027	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.037	-0.015	50.908	0.001	0.001	0.000	0.000	0.000	0.000
233	A	237	TYR	0	-0.051	-0.039	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	238	LEU	0	-0.019	-0.004	47.968	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	LEU	0	0.039	0.003	46.119	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	240	SER	0	-0.029	-0.010	43.681	0.002	0.002	0.000	0.000	0.000	0.000
237	A	241	ARG	1	0.928	0.951	38.955	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	242	ILE	0	0.052	0.036	42.070	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	243	ILE	0	0.040	0.013	41.981	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	244	GLY	0	-0.044	-0.021	39.842	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	245	ASP	-1	-0.938	-0.969	40.289	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.066	-0.011	42.506	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.823	-0.912	43.668	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.816	-0.912	44.499	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.008	0.005	46.478	0.003	0.003	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.007	0.000	48.340	0.002	0.002	0.000	0.000	0.000	0.000
247	A	251	SER	0	0.011	-0.007	45.786	0.004	0.004	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.001	0.002	48.194	0.003	0.003	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.828	0.913	50.723	0.006	0.006	0.000	0.000	0.000	0.000
250	A	254	LEU	0	0.029	0.030	48.585	0.002	0.002	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.011	0.002	47.105	0.002	0.002	0.000	0.000	0.000	0.000
252	A	256	GLY	0	0.006	-0.004	51.581	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	ASN	0	-0.041	-0.037	55.087	0.001	0.001	0.000	0.000	0.000	0.000
254	A	258	CYS	0	-0.032	-0.022	52.859	0.002	0.002	0.000	0.000	0.000	0.000
255	A	259	ARG	1	0.814	0.909	53.880	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	260	GLU	-1	-0.914	-0.973	55.997	0.010	0.010	0.000	0.000	0.000	0.000
257	A	261	ALA	0	-0.010	0.023	58.305	0.000	0.000	0.000	0.000	0.000	0.000
258	A	262	MET	0	-0.072	-0.009	54.625	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.062	0.035	58.594	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	GLY	0	-0.034	-0.036	59.165	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	ASP	-1	-0.943	-0.981	56.774	0.032	0.032	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.037	0.041	56.108	0.002	0.002	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.728	0.852	50.491	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	268	VAL	0	0.035	0.019	47.902	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	269	VAL	0	-0.020	-0.018	45.319	0.003	0.003	0.000	0.000	0.000	0.000
266	A	270	VAL	0	0.018	0.018	41.656	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.009	-0.007	40.782	0.005	0.005	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.826	-0.930	38.207	0.010	0.010	0.000	0.000	0.000	0.000
269	A	273	ARG	1	0.885	0.964	31.892	-0.039	-0.039	0.000	0.000	0.000	0.000
270	A	274	THR	0	-0.036	-0.031	34.041	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	275	ILE	0	0.014	0.011	28.110	0.010	0.010	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.008	-0.030	28.536	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	277	ALA	0	0.062	0.018	28.311	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	SER	0	-0.028	0.003	27.668	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	279	GLU	-1	-0.938	-0.976	21.927	0.109	0.109	0.000	0.000	0.000	0.000
276	A	280	PRO	0	-0.035	0.015	23.691	0.016	0.016	0.000	0.000	0.000	0.000
277	A	281	SER	0	0.004	-0.016	23.540	0.010	0.010	0.000	0.000	0.000	0.000
278	A	282	PRO	0	0.047	0.004	20.051	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	283	MET	0	0.005	-0.005	22.270	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	284	SER	0	-0.018	0.005	24.984	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	285	VAL	0	0.039	0.010	22.893	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.008	0.010	22.808	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	287	TRP	0	-0.049	-0.045	25.092	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	288	ASP	-1	-0.894	-0.950	28.006	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	289	VAL	0	0.021	0.014	24.693	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	290	HIS	0	0.015	0.016	27.791	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	291	LEU	0	-0.023	0.006	29.351	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	292	PHE	0	0.029	0.024	29.498	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	293	MET	0	-0.029	-0.002	26.835	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	294	ALA	0	-0.055	-0.028	31.036	0.000	0.000	0.000	0.000	0.000	0.000
291	A	295	CYS	0	-0.067	-0.041	34.153	0.001	0.001	0.000	0.000	0.000	0.000
292	A	296	ALA	0	0.005	0.017	34.877	0.001	0.001	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.038	0.017	35.703	0.000	0.000	0.000	0.000	0.000	0.000
294	A	298	ARG	1	0.904	0.936	33.486	0.035	0.035	0.000	0.000	0.000	0.000
295	A	299	HIS	0	0.001	0.006	31.459	0.007	0.007	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.910	0.969	33.941	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	THR	0	0.025	0.009	31.599	0.009	0.009	0.000	0.000	0.000	0.000
298	A	302	THR	0	0.016	-0.004	33.787	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.941	-0.952	35.214	0.012	0.012	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.832	-0.919	35.857	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	305	VAL	0	-0.036	-0.016	38.270	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	306	VAL	0	-0.004	-0.004	39.445	0.000	0.000	0.000	0.000	0.000	0.000
303	A	307	ASP	-1	-0.882	-0.948	40.613	0.006	0.006	0.000	0.000	0.000	0.000
304	A	308	LEU	0	-0.081	-0.036	42.634	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	LEU	0	-0.018	-0.019	43.696	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	310	GLY	0	0.035	0.024	45.805	0.000	0.000	0.000	0.000	0.000	0.000
307	A	311	ARG	1	0.798	0.883	42.997	0.004	0.004	0.000	0.000	0.000	0.000
308	A	312	GLY	0	0.007	0.011	48.743	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	313	GLY	0	-0.052	-0.004	50.705	0.001	0.001	0.000	0.000	0.000	0.000
310	A	314	PHE	0	-0.048	-0.034	48.825	0.002	0.002	0.000	0.000	0.000	0.000
311	A	315	ALA	0	0.014	0.006	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	316	VAL	0	-0.015	-0.012	42.340	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.891	-0.939	45.703	0.043	0.043	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.906	0.944	43.302	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	319	ILE	0	-0.020	-0.003	37.264	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	320	VAL	0	-0.040	-0.021	38.630	0.006	0.006	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.819	-0.884	32.880	0.087	0.087	0.000	0.000	0.000	0.000
318	A	322	LEU	0	-0.030	-0.019	35.726	0.004	0.004	0.000	0.000	0.000	0.000
319	A	323	PRO	0	0.010	0.001	34.256	0.004	0.004	0.000	0.000	0.000	0.000
320	A	324	MET	0	-0.013	-0.016	31.797	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.832	-0.916	27.964	0.093	0.093	0.000	0.000	0.000	0.000
322	A	326	THR	0	-0.008	0.007	31.720	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	327	ARG	1	0.840	0.912	31.392	-0.064	-0.064	0.000	0.000	0.000	0.000
324	A	328	MET	0	-0.032	-0.004	37.191	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	329	ILE	0	0.004	-0.008	38.720	0.004	0.004	0.000	0.000	0.000	0.000
326	A	330	VAL	0	0.013	0.013	42.322	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	331	ALA	0	0.042	0.021	45.913	0.001	0.001	0.000	0.000	0.000	0.000
328	A	332	ALA	0	0.034	0.022	48.074	0.000	0.000	0.000	0.000	0.000	0.000
329	A	333	ARG	1	0.922	0.953	51.552	-0.018	-0.018	0.000	0.000	0.000	0.000
330	A	334	ALA	0	-0.036	0.001	51.807	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)