FMO DATABASE

FMODB ID: K35R3

Calculation Name: 1W9Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W9Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YWN5

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3051072.851046
FMO2-HF: Nuclear repulsion	2953177.6151
FMO2-HF: Total energy	-97895.235945
FMO2-MP2: Total energy	-98177.866295

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(A:27:ALA)

Summations of interaction energy for fragment #1(A:27: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.
-25.9	-23.714	12.771	-6.703	-8.254	0.02

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.021

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	29	PRO	0	-0.001	0.011	1.964	-1.442	0.304	2.016	-1.588	-2.174	-0.006
4	A	30	SER	0	0.016	0.008	5.121	-0.823	-0.847	-0.001	-0.005	0.031	0.000
5	A	31	ASN	0	0.014	-0.013	8.014	-0.387	-0.387	0.000	0.000	0.000	0.000
6	A	32	VAL	0	-0.021	0.001	8.106	0.362	0.362	0.000	0.000	0.000	0.000
7	A	33	LYS	1	0.944	0.960	8.428	0.344	0.344	0.000	0.000	0.000	0.000
8	A	34	LEU	0	0.045	0.045	5.181	0.088	0.088	0.000	0.000	0.000	0.000
9	A	35	SER	0	-0.045	-0.049	7.947	0.181	0.181	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.836	0.877	8.722	-0.272	-0.272	0.000	0.000	0.000	0.000
11	A	37	GLY	0	0.035	0.021	8.961	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	38	GLU	-1	-0.826	-0.888	4.296	0.037	0.110	-0.001	-0.008	-0.064	0.000
13	A	39	VAL	0	0.000	-0.009	4.983	-0.708	-0.620	-0.001	-0.002	-0.085	0.000
14	A	40	GLU	-1	-0.846	-0.912	7.548	0.123	0.123	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.907	0.972	2.295	-22.224	-21.060	5.202	-2.648	-3.718	0.033
16	A	42	ILE	0	-0.068	-0.032	1.907	-1.382	-2.243	5.556	-2.452	-2.244	-0.007
17	A	43	ALA	0	-0.029	-0.006	5.651	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	44	VAL	0	0.049	0.039	9.406	0.146	0.146	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.066	-0.074	11.678	-0.042	-0.042	0.000	0.000	0.000	0.000
20	A	46	LYS	1	0.975	0.959	14.140	0.194	0.194	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.799	0.889	16.044	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.728	-0.833	12.353	0.050	0.050	0.000	0.000	0.000	0.000
23	A	49	MET	0	-0.034	-0.014	16.279	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	50	PHE	0	-0.075	-0.034	19.132	0.002	0.002	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.781	-0.892	18.393	0.138	0.138	0.000	0.000	0.000	0.000
26	A	52	GLU	-1	-0.952	-0.954	18.638	0.024	0.024	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.042	-0.035	21.755	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	54	ALA	0	-0.044	0.004	23.772	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	55	GLN	0	0.013	-0.005	25.559	0.003	0.003	0.000	0.000	0.000	0.000
30	A	56	CYS	0	-0.047	-0.037	28.364	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	57	ASN	0	-0.015	-0.002	26.162	0.001	0.001	0.000	0.000	0.000	0.000
32	A	58	LEU	0	0.037	0.030	27.522	0.000	0.000	0.000	0.000	0.000	0.000
33	A	59	PRO	0	-0.008	-0.009	27.175	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	60	THR	0	-0.029	-0.011	27.402	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.004	0.006	25.056	0.005	0.005	0.000	0.000	0.000	0.000
36	A	62	GLU	-1	-0.745	-0.875	29.118	0.014	0.014	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.001	0.000	32.487	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	64	ILE	0	-0.001	-0.013	35.154	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	65	THR	0	-0.014	0.000	29.767	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	66	ARG	1	0.879	0.925	30.109	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	67	GLU	-1	-0.890	-0.945	31.913	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	68	HIS	0	-0.043	-0.022	33.215	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	69	THR	0	0.031	0.019	28.568	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	70	PHE	0	-0.009	-0.013	29.328	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	71	ASN	0	-0.034	-0.019	29.528	0.000	0.000	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.018	0.005	26.610	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	73	ASP	-1	-0.877	-0.923	24.587	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	74	VAL	0	0.095	0.027	22.052	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	75	ILE	0	0.001	0.008	19.611	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	76	ARG	1	0.857	0.931	23.675	0.104	0.104	0.000	0.000	0.000	0.000
51	A	77	PHE	0	-0.008	-0.014	26.923	0.004	0.004	0.000	0.000	0.000	0.000
52	A	78	ALA	0	-0.005	0.004	25.339	0.005	0.005	0.000	0.000	0.000	0.000
53	A	79	ALA	0	-0.024	-0.017	26.695	0.003	0.003	0.000	0.000	0.000	0.000
54	A	80	TRP	0	-0.013	-0.024	28.349	0.007	0.007	0.000	0.000	0.000	0.000
55	A	81	LEU	0	0.004	0.022	30.903	0.004	0.004	0.000	0.000	0.000	0.000
56	A	82	PHE	0	-0.008	-0.012	31.759	0.005	0.005	0.000	0.000	0.000	0.000
57	A	83	LEU	0	0.000	-0.002	32.033	0.001	0.001	0.000	0.000	0.000	0.000
58	A	84	MET	0	-0.047	0.002	34.902	0.001	0.001	0.000	0.000	0.000	0.000
59	A	85	ASN	0	-0.059	-0.029	36.185	0.007	0.007	0.000	0.000	0.000	0.000
60	A	86	GLY	0	0.028	0.012	37.622	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	87	GLN	0	0.042	0.016	36.673	0.000	0.000	0.000	0.000	0.000	0.000
62	A	88	LYS	1	0.923	0.969	37.730	0.052	0.052	0.000	0.000	0.000	0.000
63	A	89	LEU	0	-0.013	-0.011	41.451	0.004	0.004	0.000	0.000	0.000	0.000
64	A	90	MET	0	-0.010	0.021	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.055	-0.029	43.557	0.003	0.003	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.050	-0.036	46.047	0.000	0.000	0.000	0.000	0.000	0.000
67	A	93	ASN	0	-0.044	-0.007	44.068	0.001	0.001	0.000	0.000	0.000	0.000
68	A	94	ASN	0	0.041	0.004	40.162	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	95	VAL	0	-0.028	-0.016	43.260	0.003	0.003	0.000	0.000	0.000	0.000
70	A	96	ALA	0	0.008	0.001	39.217	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.008	0.010	40.440	0.002	0.002	0.000	0.000	0.000	0.000
72	A	98	ARG	1	0.851	0.952	33.491	0.042	0.042	0.000	0.000	0.000	0.000
73	A	99	MET	0	0.018	0.014	37.522	0.005	0.005	0.000	0.000	0.000	0.000
74	A	100	GLY	0	-0.027	-0.006	37.618	0.000	0.000	0.000	0.000	0.000	0.000
75	A	101	MET	0	0.010	0.016	36.282	0.003	0.003	0.000	0.000	0.000	0.000
76	A	102	GLN	0	-0.016	-0.002	40.370	0.000	0.000	0.000	0.000	0.000	0.000
77	A	103	TYR	0	-0.009	-0.025	42.749	0.000	0.000	0.000	0.000	0.000	0.000
78	A	104	ALA	0	0.026	0.020	42.270	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	105	THR	0	0.029	0.014	42.635	0.002	0.002	0.000	0.000	0.000	0.000
80	A	106	ASN	0	0.009	-0.010	44.717	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	107	LEU	0	0.045	0.017	46.843	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	108	ALA	0	-0.079	-0.019	48.958	0.000	0.000	0.000	0.000	0.000	0.000
83	A	109	GLY	0	0.022	0.019	45.884	0.001	0.001	0.000	0.000	0.000	0.000
84	A	110	ASN	0	-0.048	-0.019	45.989	0.003	0.003	0.000	0.000	0.000	0.000
85	A	111	ASN	0	0.000	0.007	42.896	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	112	VAL	0	-0.017	-0.009	46.658	0.002	0.002	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.957	0.969	47.079	0.013	0.013	0.000	0.000	0.000	0.000
88	A	114	ILE	0	-0.027	0.012	42.846	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	115	THR	0	-0.052	-0.010	47.271	0.003	0.003	0.000	0.000	0.000	0.000
90	A	116	TYR	0	-0.036	-0.048	41.505	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	117	VAL	0	-0.005	0.001	47.272	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	THR	0	-0.015	-0.015	47.455	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	119	SER	0	0.013	0.011	48.102	0.001	0.001	0.000	0.000	0.000	0.000
94	A	120	ASN	0	0.010	-0.001	47.975	0.000	0.000	0.000	0.000	0.000	0.000
95	A	121	ASN	0	-0.031	-0.024	47.469	0.001	0.001	0.000	0.000	0.000	0.000
96	A	122	VAL	0	0.012	0.024	42.514	0.000	0.000	0.000	0.000	0.000	0.000
97	A	123	VAL	0	-0.006	-0.006	42.767	0.001	0.001	0.000	0.000	0.000	0.000
98	A	124	LYS	1	0.805	0.904	42.778	0.053	0.053	0.000	0.000	0.000	0.000
99	A	125	LEU	0	0.010	0.001	43.155	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	GLY	0	0.036	0.017	44.335	0.003	0.003	0.000	0.000	0.000	0.000
101	A	127	HIS	0	-0.032	-0.015	45.673	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	128	ILE	0	0.024	0.011	46.051	0.002	0.002	0.000	0.000	0.000	0.000
103	A	129	ALA	0	0.032	0.018	49.501	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ALA	0	0.020	0.013	50.797	0.000	0.000	0.000	0.000	0.000	0.000
105	A	131	GLY	0	-0.011	-0.015	51.033	0.000	0.000	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.004	-0.023	53.454	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.010	0.018	50.001	0.000	0.000	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.024	-0.007	52.395	0.001	0.001	0.000	0.000	0.000	0.000
109	A	135	ASN	0	-0.029	-0.021	52.478	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	PRO	0	0.043	0.024	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	137	TYR	0	0.040	0.015	48.473	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	138	SER	0	-0.021	-0.035	51.120	0.001	0.001	0.000	0.000	0.000	0.000
113	A	139	ASN	0	-0.029	-0.033	50.271	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	140	LYS	1	0.879	0.986	50.290	0.045	0.045	0.000	0.000	0.000	0.000
115	A	141	GLY	0	0.086	0.042	46.737	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.017	-0.039	44.183	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	143	GLY	0	-0.007	-0.009	45.322	0.001	0.001	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.034	0.000	41.405	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	145	PHE	0	0.006	-0.016	45.166	0.001	0.001	0.000	0.000	0.000	0.000
120	A	146	ILE	0	-0.004	0.002	43.180	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	THR	0	0.020	0.001	47.409	0.001	0.001	0.000	0.000	0.000	0.000
122	A	148	TYR	0	0.012	-0.005	50.198	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.800	-0.873	51.674	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	150	HIS	0	-0.030	-0.007	54.277	0.003	0.003	0.000	0.000	0.000	0.000
125	A	151	ASN	0	0.026	0.009	54.688	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	LEU	0	0.011	-0.012	51.852	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	ILE	0	-0.036	-0.004	54.917	0.001	0.001	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.007	-0.003	57.736	0.001	0.001	0.000	0.000	0.000	0.000
129	A	155	ASN	0	-0.029	-0.012	59.363	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	GLN	0	-0.040	-0.019	60.220	0.002	0.002	0.000	0.000	0.000	0.000
131	A	157	ILE	0	-0.003	-0.012	58.683	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.843	-0.890	56.406	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	159	THR	0	-0.002	-0.021	56.551	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	160	GLY	0	-0.012	-0.011	54.474	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	161	LYS	1	0.901	0.967	52.539	0.039	0.039	0.000	0.000	0.000	0.000
136	A	162	VAL	0	-0.004	-0.001	46.875	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	CYS	0	-0.031	-0.001	50.241	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	164	VAL	0	0.021	0.009	45.555	0.000	0.000	0.000	0.000	0.000	0.000
139	A	165	LEU	0	-0.017	-0.009	48.249	0.001	0.001	0.000	0.000	0.000	0.000
140	A	166	PHE	0	0.023	0.013	44.381	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	167	ILE	0	-0.021	-0.008	47.774	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	THR	0	0.031	0.008	47.162	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	169	SER	0	-0.043	-0.018	49.030	0.003	0.003	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.016	-0.018	49.058	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	171	SER	0	-0.028	-0.014	50.438	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	172	THR	0	0.054	0.040	46.991	0.001	0.001	0.000	0.000	0.000	0.000
147	A	173	THR	0	-0.018	-0.030	46.579	0.004	0.004	0.000	0.000	0.000	0.000
148	A	174	ALA	0	-0.062	-0.026	49.045	0.002	0.002	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.067	-0.025	50.714	0.003	0.003	0.000	0.000	0.000	0.000
150	A	176	SER	0	-0.031	-0.033	53.338	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	THR	0	-0.012	-0.028	55.926	0.002	0.002	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.027	-0.003	55.608	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	179	SER	0	0.047	0.017	55.188	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	PHE	0	-0.014	0.008	51.997	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.053	0.023	52.578	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	TYR	0	0.049	0.009	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	SER	0	0.022	0.024	48.565	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	184	ALA	0	0.016	-0.001	50.045	0.000	0.000	0.000	0.000	0.000	0.000
159	A	185	CYS	0	-0.050	-0.003	48.572	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	186	SER	0	0.035	-0.018	50.900	0.000	0.000	0.000	0.000	0.000	0.000
161	A	187	VAL	0	-0.027	-0.007	46.613	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	188	PRO	0	0.009	0.013	49.969	0.003	0.003	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.037	0.017	47.932	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	190	GLU	-1	-0.904	-0.975	47.846	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.888	-0.951	46.587	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	192	TRP	0	-0.062	-0.021	42.887	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.756	-0.897	38.812	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	194	PHE	0	-0.024	-0.007	38.349	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	195	ASN	0	-0.011	-0.005	33.798	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	196	MET	0	-0.038	0.009	36.569	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.008	-0.001	39.283	0.003	0.003	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.863	0.930	35.138	0.117	0.117	0.000	0.000	0.000	0.000
173	A	199	LEU	0	0.001	0.005	38.859	0.004	0.004	0.000	0.000	0.000	0.000
174	A	200	THR	0	-0.017	-0.019	38.337	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	201	ALA	0	0.032	0.001	38.740	0.006	0.006	0.000	0.000	0.000	0.000
176	A	202	GLU	-1	-0.867	-0.918	35.687	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	203	THR	0	-0.012	-0.010	37.323	0.001	0.001	0.000	0.000	0.000	0.000
178	A	204	SER	0	0.013	0.009	39.634	0.007	0.007	0.000	0.000	0.000	0.000
179	A	205	CYS	0	0.033	0.027	43.207	0.001	0.001	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.052	0.029	45.769	0.001	0.001	0.000	0.000	0.000	0.000
181	A	207	SER	0	0.018	0.008	46.524	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	LEU	0	0.048	0.014	42.285	0.002	0.002	0.000	0.000	0.000	0.000
183	A	209	THR	0	-0.014	0.004	46.266	0.001	0.001	0.000	0.000	0.000	0.000
184	A	210	ALA	0	0.000	-0.001	49.085	0.002	0.002	0.000	0.000	0.000	0.000
185	A	211	MET	0	0.031	0.018	47.942	0.003	0.003	0.000	0.000	0.000	0.000
186	A	212	THR	0	-0.036	-0.038	47.262	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	ASN	0	-0.046	-0.031	49.322	0.000	0.000	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.008	-0.002	52.579	0.002	0.002	0.000	0.000	0.000	0.000
189	A	215	VAL	0	-0.004	0.001	48.505	0.002	0.002	0.000	0.000	0.000	0.000
190	A	216	ASN	0	-0.033	-0.030	50.415	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	SER	0	-0.025	0.008	53.411	0.002	0.002	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.021	0.005	52.751	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	VAL	0	0.059	0.024	55.292	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	220	PRO	0	0.019	-0.008	52.090	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	221	GLY	0	0.003	0.008	50.742	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	222	GLU	-1	-0.835	-0.894	50.437	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.827	0.921	49.223	0.062	0.062	0.000	0.000	0.000	0.000
198	A	224	THR	0	0.021	0.001	45.447	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.924	0.962	37.197	0.104	0.104	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.010	0.006	44.072	0.000	0.000	0.000	0.000	0.000	0.000
201	A	227	VAL	0	-0.016	-0.018	41.447	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	228	GLY	0	-0.006	0.002	43.240	0.005	0.005	0.000	0.000	0.000	0.000
203	A	229	LEU	0	-0.036	-0.028	43.101	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	230	TYR	0	-0.069	-0.070	39.649	0.001	0.001	0.000	0.000	0.000	0.000
205	A	231	VAL	0	-0.001	-0.021	42.231	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	ASP	-1	-0.909	-0.921	40.814	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	233	ILE	0	0.030	0.011	42.414	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	234	PRO	0	0.021	0.005	44.928	0.002	0.002	0.000	0.000	0.000	0.000
209	A	235	GLY	0	-0.001	0.002	47.818	0.002	0.002	0.000	0.000	0.000	0.000
210	A	236	VAL	0	-0.021	-0.008	48.339	0.003	0.003	0.000	0.000	0.000	0.000
211	A	237	THR	0	-0.006	0.011	49.847	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	238	VAL	0	-0.036	-0.028	47.530	0.002	0.002	0.000	0.000	0.000	0.000
213	A	239	THR	0	-0.027	-0.001	50.684	0.000	0.000	0.000	0.000	0.000	0.000
214	A	240	THR	0	-0.016	-0.020	50.938	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	241	SER	0	-0.035	-0.006	53.356	0.001	0.001	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.042	0.019	55.850	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	243	SER	0	0.003	0.000	56.507	0.000	0.000	0.000	0.000	0.000	0.000
218	A	244	SER	0	-0.049	-0.024	57.247	0.002	0.002	0.000	0.000	0.000	0.000
219	A	245	GLY	0	0.002	-0.006	57.804	0.001	0.001	0.000	0.000	0.000	0.000
220	A	246	SER	0	-0.015	-0.018	57.829	0.002	0.002	0.000	0.000	0.000	0.000
221	A	247	LEU	0	-0.028	0.014	51.742	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	248	PRO	0	-0.012	-0.003	53.638	0.001	0.001	0.000	0.000	0.000	0.000
223	A	249	LEU	0	0.011	0.017	52.180	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	THR	0	-0.001	0.003	54.021	0.000	0.000	0.000	0.000	0.000	0.000
225	A	251	THR	0	0.026	0.000	54.360	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	ILE	0	0.034	0.015	50.481	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	253	PRO	0	0.033	0.033	54.776	0.002	0.002	0.000	0.000	0.000	0.000
228	A	254	ALA	0	0.058	0.038	55.316	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	255	VAL	0	-0.016	-0.010	55.404	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	THR	0	-0.051	-0.039	53.031	0.000	0.000	0.000	0.000	0.000	0.000
231	A	257	PRO	0	0.034	0.027	52.459	0.000	0.000	0.000	0.000	0.000	0.000
232	A	258	LEU	0	-0.020	-0.013	47.619	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	259	ILE	0	-0.005	-0.005	43.830	0.001	0.001	0.000	0.000	0.000	0.000
234	A	260	PHE	0	-0.002	-0.012	39.085	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	261	SER	0	-0.009	-0.006	43.860	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.076	0.047	41.683	0.001	0.001	0.000	0.000	0.000	0.000
237	A	263	TYR	0	0.017	-0.020	43.733	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	264	THR	0	-0.003	0.013	41.144	0.003	0.003	0.000	0.000	0.000	0.000
239	A	265	LYS	1	0.942	0.958	44.121	0.039	0.039	0.000	0.000	0.000	0.000
240	A	266	GLN	0	0.015	0.007	43.586	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	267	VAL	0	0.047	0.043	43.281	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.817	-0.887	41.491	-0.067	-0.067	0.000	0.000	0.000	0.000
243	A	269	GLU	-1	-0.902	-0.968	37.949	-0.076	-0.076	0.000	0.000	0.000	0.000
244	A	270	VAL	0	-0.012	-0.003	39.129	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.002	-0.001	36.684	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	272	VAL	0	0.025	-0.001	35.081	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	273	ILE	0	-0.020	0.002	36.324	0.001	0.001	0.000	0.000	0.000	0.000
248	A	274	ASN	0	0.048	0.024	35.136	0.005	0.005	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.039	-0.014	31.306	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	276	LEU	0	0.050	0.021	33.513	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	277	TYR	0	-0.035	-0.021	35.346	0.003	0.003	0.000	0.000	0.000	0.000
252	A	278	ALA	0	-0.009	-0.001	32.620	0.000	0.000	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.020	-0.015	29.318	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.067	-0.037	32.313	0.005	0.005	0.000	0.000	0.000	0.000
255	A	281	TYR	0	-0.014	-0.012	34.621	0.006	0.006	0.000	0.000	0.000	0.000
256	A	282	LEU	0	-0.027	-0.010	30.526	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	283	PRO	0	0.017	0.022	29.258	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)