FMO DATABASE

FMODB ID: 6YR2Z

Calculation Name: 2D1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R1S4

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:

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2479866.34709
FMO2-HF: Nuclear repulsion	2379833.21631
FMO2-HF: Total energy	-100033.13078
FMO2-MP2: Total energy	-100319.591952

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:-2:ALA)

Summations of interaction energy for fragment #1(A:-2:ALA)

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.
-0.173	3.89	1.415	-2.35	-3.128	-0.003

Interaction energy analysis for fragmet #1(A:-2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / 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	A	0	HIS	0	0.014	-0.005	3.810	-1.171	0.241	-0.023	-0.733	-0.656	0.003
4	A	1	MET	0	0.030	0.016	6.710	-0.011	-0.011	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.787	-0.894	2.398	1.964	2.912	1.284	-1.090	-1.142	-0.004
6	A	3	ALA	0	-0.016	-0.001	4.451	-0.195	-0.114	-0.001	-0.011	-0.069	0.000
7	A	4	VAL	0	-0.023	-0.018	5.945	0.079	0.079	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.042	0.031	7.143	0.005	0.005	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.877	-0.943	5.443	-0.158	-0.158	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.855	0.924	7.921	0.358	0.358	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.849	-0.897	11.413	0.048	0.048	0.000	0.000	0.000	0.000
12	A	9	CYS	0	-0.058	-0.024	10.913	0.011	0.011	0.000	0.000	0.000	0.000
13	A	10	SER	0	-0.045	-0.018	11.479	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.002	0.011	14.018	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.021	-0.012	15.373	0.001	0.001	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.026	0.015	16.615	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.036	-0.024	17.852	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	15	LEU	0	0.007	0.004	19.777	0.000	0.000	0.000	0.000	0.000	0.000
19	A	16	PHE	0	0.007	-0.011	21.165	0.002	0.002	0.000	0.000	0.000	0.000
20	A	17	GLN	0	0.041	0.005	20.597	0.001	0.001	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.041	-0.006	23.606	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.019	0.022	25.337	0.001	0.001	0.000	0.000	0.000	0.000
23	A	20	ILE	0	-0.005	0.002	25.721	0.000	0.000	0.000	0.000	0.000	0.000
24	A	21	SER	0	-0.040	-0.026	27.509	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.901	-0.946	29.292	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	23	MET	0	-0.054	-0.029	30.245	0.001	0.001	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.896	0.953	30.687	0.008	0.008	0.000	0.000	0.000	0.000
28	A	25	GLY	0	0.007	0.008	33.583	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	26	SER	0	-0.036	-0.027	35.368	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	TYR	0	0.023	-0.004	35.278	0.001	0.001	0.000	0.000	0.000	0.000
31	A	28	PRO	0	0.080	0.042	39.598	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	VAL	0	0.016	0.017	41.443	0.000	0.000	0.000	0.000	0.000	0.000
33	A	30	TRP	0	0.002	-0.002	39.264	0.001	0.001	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.905	-0.969	43.505	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.869	-0.923	46.096	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	33	PHE	0	0.000	-0.002	47.138	0.000	0.000	0.000	0.000	0.000	0.000
37	A	34	ILE	0	0.052	0.023	46.399	0.000	0.000	0.000	0.000	0.000	0.000
38	A	35	ASN	0	0.037	0.041	50.058	0.000	0.000	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.820	0.887	51.544	0.004	0.004	0.000	0.000	0.000	0.000
40	A	37	ALA	0	0.043	0.036	52.618	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.054	0.025	54.185	0.000	0.000	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.807	0.884	54.817	0.003	0.003	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.033	0.019	57.417	0.000	0.000	0.000	0.000	0.000	0.000
44	A	41	GLN	0	0.025	0.014	58.224	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.022	-0.019	60.058	0.000	0.000	0.000	0.000	0.000	0.000
46	A	43	GLN	0	-0.016	-0.019	62.254	0.000	0.000	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.033	0.029	60.949	0.000	0.000	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.954	0.985	63.982	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	46	THR	0	-0.021	-0.021	66.100	0.000	0.000	0.000	0.000	0.000	0.000
50	A	47	THR	0	-0.010	-0.007	67.190	0.000	0.000	0.000	0.000	0.000	0.000
51	A	48	VAL	0	0.007	0.007	67.266	0.000	0.000	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.043	-0.012	70.194	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.004	0.003	72.356	0.000	0.000	0.000	0.000	0.000	0.000
54	A	51	ALA	0	-0.001	-0.004	72.419	0.000	0.000	0.000	0.000	0.000	0.000
55	A	52	ALA	0	0.016	0.008	74.343	0.000	0.000	0.000	0.000	0.000	0.000
56	A	53	ALA	0	0.008	0.009	76.223	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	PHE	0	-0.008	-0.005	77.251	0.000	0.000	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.010	0.000	75.747	0.000	0.000	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.855	-0.903	79.772	0.003	0.003	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.079	-0.039	82.287	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	PHE	0	-0.028	-0.013	81.822	0.000	0.000	0.000	0.000	0.000	0.000
62	A	59	GLN	0	0.020	-0.029	83.741	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	LYS	1	0.963	0.989	85.432	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	61	VAL	0	-0.014	0.004	87.060	0.000	0.000	0.000	0.000	0.000	0.000
65	A	62	ALA	0	0.023	0.016	86.737	0.000	0.000	0.000	0.000	0.000	0.000
66	A	63	ASP	-1	-0.864	-0.919	88.856	0.003	0.003	0.000	0.000	0.000	0.000
67	A	64	MET	0	-0.071	-0.034	91.315	0.000	0.000	0.000	0.000	0.000	0.000
68	A	65	ALA	0	-0.005	0.007	91.863	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	THR	0	0.016	-0.010	91.473	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.080	-0.034	94.126	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.064	-0.029	96.960	0.000	0.000	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.961	0.955	99.209	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.041	0.027	99.918	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.079	0.041	97.439	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.026	-0.014	95.240	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.892	0.962	94.506	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.855	-0.939	93.366	0.003	0.003	0.000	0.000	0.000	0.000
78	A	75	ILE	0	0.025	0.023	90.196	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	GLY	0	0.026	0.002	89.618	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	SER	0	-0.028	-0.021	89.162	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	ALA	0	0.016	0.007	86.844	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.006	-0.004	85.232	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	THR	0	0.026	0.018	84.305	0.000	0.000	0.000	0.000	0.000	0.000
84	A	81	ARG	1	0.842	0.920	83.317	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	82	MET	0	-0.004	0.016	79.658	0.000	0.000	0.000	0.000	0.000	0.000
86	A	83	CYS	0	-0.019	0.013	79.537	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	MET	0	-0.008	-0.019	79.147	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.861	0.938	73.997	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	86	HIS	0	-0.004	-0.033	74.727	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	ARG	1	0.845	0.912	74.444	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	88	SER	0	-0.049	-0.019	72.200	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	ILE	0	0.020	0.008	69.575	0.000	0.000	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.809	-0.920	69.543	0.004	0.004	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.012	-0.015	69.684	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	LYS	1	0.892	0.929	66.417	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.016	0.013	65.061	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.839	0.919	64.937	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	95	GLN	0	-0.022	-0.007	63.715	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	PHE	0	0.053	0.034	58.342	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.041	-0.024	60.142	0.000	0.000	0.000	0.000	0.000	0.000
101	A	98	SER	0	0.008	-0.006	60.428	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.065	0.046	57.622	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	LEU	0	-0.022	-0.010	55.053	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	ILE	0	-0.043	-0.035	55.244	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.886	-0.945	55.173	0.007	0.007	0.000	0.000	0.000	0.000
106	A	103	CYS	0	-0.081	-0.039	53.339	0.001	0.001	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.025	-0.013	49.433	0.001	0.001	0.000	0.000	0.000	0.000
108	A	105	ILE	0	-0.047	-0.016	50.489	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	ASN	0	0.045	0.014	50.801	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	PRO	0	0.028	0.021	49.257	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.004	0.003	44.648	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	GLN	0	-0.025	-0.018	45.870	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.938	-0.975	46.517	0.006	0.006	0.000	0.000	0.000	0.000
114	A	111	GLN	0	-0.048	-0.009	40.843	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	MET	0	-0.040	-0.015	41.707	0.001	0.001	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.916	-0.967	39.673	0.003	0.003	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.793	-0.877	39.361	0.012	0.012	0.000	0.000	0.000	0.000
118	A	115	TRP	0	-0.007	-0.012	37.420	0.001	0.001	0.000	0.000	0.000	0.000
119	A	116	LYS	1	0.906	0.970	35.626	0.001	0.001	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.801	0.883	34.482	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.017	0.020	33.248	0.001	0.001	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.017	0.011	31.305	0.002	0.002	0.000	0.000	0.000	0.000
123	A	120	ASN	0	0.008	-0.009	29.715	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.102	-0.051	28.887	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.022	0.026	26.466	0.004	0.004	0.000	0.000	0.000	0.000
126	A	123	ASP	-1	-0.876	-0.946	24.581	0.004	0.004	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.871	0.926	24.048	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.893	-0.938	24.126	0.035	0.035	0.000	0.000	0.000	0.000
129	A	126	HIS	0	-0.022	-0.010	18.206	0.002	0.002	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.056	0.031	19.771	0.004	0.004	0.000	0.000	0.000	0.000
131	A	128	LYS	1	0.857	0.926	19.165	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	129	GLU	-1	-0.897	-0.966	19.233	0.087	0.087	0.000	0.000	0.000	0.000
133	A	130	TYR	0	0.086	0.072	12.592	0.003	0.003	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.924	0.962	14.436	0.022	0.022	0.000	0.000	0.000	0.000
135	A	132	LYS	1	0.918	0.951	14.654	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.073	0.050	12.946	0.011	0.011	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.879	0.912	7.374	0.062	0.062	0.000	0.000	0.000	0.000
138	A	135	GLN	0	-0.043	-0.021	10.082	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.891	-0.963	11.679	0.180	0.180	0.000	0.000	0.000	0.000
140	A	137	ILE	0	0.059	0.041	5.722	0.015	0.015	0.000	0.000	0.000	0.000
141	A	138	LYS	1	0.912	0.962	6.970	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	LYS	1	0.845	0.910	8.738	-0.202	-0.202	0.000	0.000	0.000	0.000
143	A	140	LYS	1	1.002	1.008	7.804	-0.458	-0.458	0.000	0.000	0.000	0.000
144	A	141	SER	0	0.046	0.032	4.033	-0.403	-0.236	-0.001	-0.039	-0.127	0.000
145	A	142	SER	0	-0.068	-0.019	5.736	-0.105	-0.105	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.923	-0.963	9.181	0.123	0.123	0.000	0.000	0.000	0.000
147	A	144	THR	0	0.013	-0.016	5.782	0.074	0.074	0.000	0.000	0.000	0.000
148	A	145	LEU	0	0.016	0.017	7.858	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	146	LYS	1	0.903	0.946	9.039	0.020	0.020	0.000	0.000	0.000	0.000
150	A	147	LEU	0	0.055	0.020	10.985	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.042	0.033	5.870	-0.206	-0.206	0.000	0.000	0.000	0.000
152	A	149	LYS	1	0.901	0.955	10.808	0.124	0.124	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.870	0.917	13.538	0.011	0.011	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.090	0.053	13.492	0.003	0.003	0.000	0.000	0.000	0.000
155	A	152	LYS	1	0.846	0.926	12.560	0.038	0.038	0.000	0.000	0.000	0.000
156	A	153	LYS	1	0.943	0.981	16.636	0.011	0.011	0.000	0.000	0.000	0.000
157	A	154	VAL	0	0.024	0.010	18.766	0.013	0.013	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.870	-0.939	21.076	0.002	0.002	0.000	0.000	0.000	0.000
159	A	156	ALA	0	-0.056	-0.022	23.307	0.000	0.000	0.000	0.000	0.000	0.000
160	A	157	GLN	0	0.034	0.008	23.354	0.015	0.015	0.000	0.000	0.000	0.000
161	A	158	GLY	0	0.057	0.051	19.977	0.013	0.013	0.000	0.000	0.000	0.000
162	A	159	ARG	1	0.856	0.899	17.268	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	160	GLY	0	0.040	0.010	18.938	0.022	0.022	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.837	-0.904	20.514	0.137	0.137	0.000	0.000	0.000	0.000
165	A	162	ILE	0	-0.074	-0.034	15.347	0.017	0.017	0.000	0.000	0.000	0.000
166	A	163	GLN	0	-0.088	-0.037	12.150	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	164	PRO	0	0.069	0.040	14.109	0.068	0.068	0.000	0.000	0.000	0.000
168	A	165	GLN	0	0.021	0.009	14.946	0.047	0.047	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.042	-0.037	8.814	0.038	0.038	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.857	-0.931	9.772	0.700	0.700	0.000	0.000	0.000	0.000
171	A	168	SER	0	0.014	0.006	10.697	0.171	0.171	0.000	0.000	0.000	0.000
172	A	169	ALA	0	-0.022	0.000	9.252	0.063	0.063	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.033	-0.029	4.707	0.025	0.117	-0.001	-0.006	-0.085	0.000
174	A	171	GLN	0	0.026	0.027	6.578	0.663	0.663	0.000	0.000	0.000	0.000
175	A	172	ASP	-1	-0.878	-0.943	9.251	0.639	0.639	0.000	0.000	0.000	0.000
176	A	173	VAL	0	-0.080	-0.046	2.757	-0.782	-0.334	0.109	-0.153	-0.404	0.000
177	A	174	ASN	0	0.027	0.010	6.175	-0.150	-0.150	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.880	-0.938	7.203	0.368	0.368	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.816	0.907	8.104	-0.603	-0.603	0.000	0.000	0.000	0.000
180	A	177	TYR	0	-0.010	-0.015	3.418	-1.224	-0.309	0.048	-0.318	-0.645	-0.002
181	A	178	LEU	0	0.054	0.037	8.240	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	179	LEU	0	-0.024	-0.007	11.261	-0.104	-0.104	0.000	0.000	0.000	0.000
183	A	180	LEU	0	-0.052	-0.023	9.817	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.820	-0.932	11.928	0.173	0.173	0.000	0.000	0.000	0.000
185	A	182	GLU	-1	-0.928	-0.974	13.477	0.179	0.179	0.000	0.000	0.000	0.000
186	A	183	THR	0	-0.079	-0.040	15.884	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.839	-0.925	14.956	0.029	0.029	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.940	0.980	16.805	-0.172	-0.172	0.000	0.000	0.000	0.000
189	A	186	GLN	0	-0.008	-0.014	19.530	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	187	ALA	0	-0.035	-0.012	20.759	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	188	VAL	0	0.066	0.033	20.896	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	189	ARG	1	0.904	0.967	23.338	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	190	LYS	1	0.929	0.953	23.492	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	191	ALA	0	0.036	0.026	26.171	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	192	LEU	0	0.024	0.012	26.208	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	193	ILE	0	-0.073	-0.040	29.273	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.902	-0.954	31.021	0.020	0.020	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.918	-0.965	31.378	0.010	0.010	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.956	0.968	33.418	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	197	GLY	0	0.018	0.002	35.233	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	198	ARG	1	0.936	0.984	35.367	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	199	PHE	0	0.038	0.011	37.005	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	200	CYS	0	-0.094	-0.046	38.943	0.000	0.000	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.006	0.003	40.701	0.000	0.000	0.000	0.000	0.000	0.000
205	A	202	PHE	0	0.045	0.019	42.867	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.000	-0.007	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	204	SER	0	-0.079	-0.045	45.155	0.000	0.000	0.000	0.000	0.000	0.000
208	A	205	MET	0	-0.009	0.014	45.681	0.000	0.000	0.000	0.000	0.000	0.000
209	A	206	LEU	0	0.014	0.011	48.786	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.910	0.945	47.426	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.035	0.026	51.961	0.000	0.000	0.000	0.000	0.000	0.000
212	A	209	VAL	0	-0.006	0.008	54.051	0.000	0.000	0.000	0.000	0.000	0.000
213	A	210	ILE	0	0.011	-0.008	53.389	0.000	0.000	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.949	-0.971	56.263	0.010	0.010	0.000	0.000	0.000	0.000
215	A	212	GLU	-1	-0.878	-0.940	58.123	0.008	0.008	0.000	0.000	0.000	0.000
216	A	213	GLU	-1	-0.966	-0.964	58.279	0.005	0.005	0.000	0.000	0.000	0.000
217	A	214	ILE	0	0.009	0.002	56.970	0.000	0.000	0.000	0.000	0.000	0.000
218	A	215	SER	0	-0.025	-0.017	61.290	0.000	0.000	0.000	0.000	0.000	0.000
219	A	216	MET	0	-0.049	-0.039	63.751	0.000	0.000	0.000	0.000	0.000	0.000
220	A	217	LEU	0	0.024	0.013	62.562	0.000	0.000	0.000	0.000	0.000	0.000
221	A	218	GLY	0	-0.030	-0.010	66.676	0.000	0.000	0.000	0.000	0.000	0.000
222	A	219	GLU	-1	-0.781	-0.869	69.329	0.006	0.006	0.000	0.000	0.000	0.000
223	A	220	ILE	0	0.008	0.009	67.696	0.000	0.000	0.000	0.000	0.000	0.000
224	A	221	THR	0	0.032	0.015	71.995	0.000	0.000	0.000	0.000	0.000	0.000
225	A	222	HIS	0	-0.012	-0.009	73.947	0.000	0.000	0.000	0.000	0.000	0.000
226	A	223	LEU	0	0.016	0.011	72.996	0.000	0.000	0.000	0.000	0.000	0.000
227	A	224	GLN	0	0.013	-0.001	73.279	0.000	0.000	0.000	0.000	0.000	0.000
228	A	225	THR	0	0.021	0.022	77.660	0.000	0.000	0.000	0.000	0.000	0.000
229	A	226	ILE	0	-0.023	-0.017	79.776	0.000	0.000	0.000	0.000	0.000	0.000
230	A	227	SER	0	-0.068	-0.032	79.804	0.000	0.000	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.891	-0.960	81.835	0.003	0.003	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.814	-0.895	83.702	0.003	0.003	0.000	0.000	0.000	0.000
233	A	230	LEU	0	-0.003	-0.010	83.334	0.000	0.000	0.000	0.000	0.000	0.000
234	A	231	LYS	1	0.912	0.977	83.256	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	232	SER	0	-0.045	-0.023	87.190	0.000	0.000	0.000	0.000	0.000	0.000
236	A	233	LEU	0	-0.012	-0.009	89.275	0.000	0.000	0.000	0.000	0.000	0.000
237	A	234	THR	0	-0.091	-0.047	89.326	0.000	0.000	0.000	0.000	0.000	0.000
238	A	235	MET	0	-0.034	-0.013	89.505	0.000	0.000	0.000	0.000	0.000	0.000
239	A	236	ASP	-1	-0.942	-0.972	93.546	0.002	0.002	0.000	0.000	0.000	0.000
240	A	237	PRO	0	0.044	0.021	93.965	0.000	0.000	0.000	0.000	0.000	0.000
241	A	238	HIS	0	-0.077	-0.031	96.565	0.000	0.000	0.000	0.000	0.000	0.000
242	A	239	LYS	1	0.919	0.959	99.712	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	240	LEU	0	0.017	0.006	100.451	0.000	0.000	0.000	0.000	0.000	0.000
244	A	241	PRO	0	0.030	0.035	98.432	0.000	0.000	0.000	0.000	0.000	0.000
245	A	242	SER	0	0.089	0.025	100.582	0.000	0.000	0.000	0.000	0.000	0.000
246	A	243	SER	0	0.019	0.016	98.139	0.000	0.000	0.000	0.000	0.000	0.000
247	A	244	SER	0	-0.058	-0.056	100.718	0.000	0.000	0.000	0.000	0.000	0.000
248	A	245	GLU	-1	-0.984	-0.965	102.945	0.002	0.002	0.000	0.000	0.000	0.000
249	A	246	GLN	0	-0.054	-0.018	104.246	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:ALA)