FMO DATABASE

FMODB ID: K9L23

Calculation Name: 1Y6Z-A-Xray372

Preferred Name: HSP90

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y6Z

Chain ID: A

ChEMBL ID: CHEMBL1795086

UniProt ID: Q8IL32

Base Structure: X-ray

Registration Date: 2023-09-19

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3276764.967323
FMO2-HF: Nuclear repulsion	3176775.285372
FMO2-HF: Total energy	-99989.681951
FMO2-MP2: Total energy	-100283.482705

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-10.308	-2.831	3.95	-4.519	-6.909	-0.002

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.007

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	5	TRP	0	-0.032	-0.042	2.980	-5.010	-0.439	0.867	-1.887	-3.551	-0.009
4	A	6	LYS	1	0.789	0.894	2.030	-1.100	0.089	2.987	-2.110	-2.066	0.004
5	A	7	GLN	0	-0.025	-0.002	4.024	0.482	0.869	0.001	-0.093	-0.295	0.000
6	A	8	ASP	-1	-0.843	-0.928	6.089	-0.217	-0.217	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.896	-0.952	9.801	-0.497	-0.497	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.920	0.982	11.977	0.435	0.435	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.117	-0.080	10.446	0.094	0.094	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.053	0.006	7.292	-0.079	-0.079	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.014	-0.012	11.396	0.126	0.126	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.881	-0.960	13.083	-0.403	-0.403	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.037	0.016	14.460	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.848	-0.899	9.577	-0.789	-0.789	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.020	-0.061	9.469	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.018	0.017	11.285	0.016	0.016	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.007	-0.001	10.912	0.068	0.068	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.022	-0.001	4.905	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.042	-0.023	8.806	0.068	0.068	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.907	0.956	11.709	0.339	0.339	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.064	-0.054	9.429	0.014	0.014	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.055	-0.026	8.315	0.040	0.040	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.056	-0.041	10.522	0.071	0.071	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.859	0.949	13.950	0.195	0.195	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.028	0.040	15.929	0.028	0.028	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.006	-0.025	17.048	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.837	-0.900	19.718	-0.207	-0.207	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.822	-0.926	18.756	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.052	-0.017	15.904	0.021	0.021	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.039	-0.019	19.164	0.003	0.003	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.023	-0.012	19.572	0.005	0.005	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.045	0.001	13.561	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.020	0.014	14.577	0.023	0.023	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.049	0.068	7.940	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.016	0.006	11.825	0.064	0.064	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.020	-0.012	10.191	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.015	-0.012	12.061	0.009	0.009	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.861	-0.952	13.771	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.059	-0.013	15.408	0.015	0.015	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.011	-0.001	17.068	0.040	0.040	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.003	0.010	16.602	0.021	0.021	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.013	-0.010	13.111	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.034	-0.036	10.996	0.066	0.066	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.085	0.050	7.208	0.274	0.274	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.043	-0.034	9.192	0.082	0.082	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.033	0.020	6.676	-0.101	-0.101	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.053	-0.015	10.252	0.048	0.048	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.012	-0.019	10.268	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.007	-0.003	15.530	0.033	0.033	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.025	0.014	18.574	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.028	0.005	20.054	0.013	0.013	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.057	-0.035	22.606	0.015	0.015	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.011	-0.007	23.138	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.019	0.016	20.941	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	TRP	0	0.055	0.028	22.957	0.010	0.010	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.855	-0.931	20.532	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.025	0.023	22.465	0.003	0.003	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.160	-0.090	26.391	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.967	0.970	29.031	0.040	0.040	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.054	-0.018	29.039	0.007	0.007	0.000	0.000	0.000	0.000
61	A	63	MET	0	-0.021	0.016	28.166	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.038	0.004	26.351	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.840	-0.917	24.377	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.897	-0.911	24.169	0.008	0.008	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-1.038	-1.033	22.927	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.011	-0.014	21.085	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.886	0.951	13.539	0.118	0.118	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.025	-0.044	16.774	0.012	0.012	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.011	0.005	12.571	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.873	0.923	7.451	0.142	0.142	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.005	0.006	10.164	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.007	0.007	5.290	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.055	0.022	9.119	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.923	0.952	10.094	-0.487	-0.487	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.912	0.958	3.297	-6.287	-4.957	0.095	-0.429	-0.997	0.003
76	A	78	VAL	0	-0.035	-0.007	6.178	0.329	0.329	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.036	-0.026	7.890	-0.127	-0.127	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.020	-0.002	9.240	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.034	0.005	12.890	-0.052	-0.052	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.949	-0.981	13.210	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	LYS	1	1.028	1.003	14.258	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.019	0.001	14.622	0.014	0.014	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.010	0.018	16.557	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.862	-0.940	18.567	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.103	-0.046	18.829	0.013	0.013	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.061	0.003	17.988	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.024	0.005	21.103	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.901	0.908	23.544	0.009	0.009	0.000	0.000	0.000	0.000
89	A	91	TRP	0	-0.029	-0.011	25.177	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.031	-0.003	20.695	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.009	0.004	20.681	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.021	-0.011	20.858	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.015	0.006	16.953	-0.020	-0.020	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.855	0.955	14.523	0.154	0.154	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.036	0.008	11.308	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.027	0.022	5.683	0.072	0.072	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.005	0.001	9.103	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.787	-0.892	5.732	2.291	2.291	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.033	0.017	8.254	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.947	-0.965	11.611	0.516	0.516	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.012	-0.015	13.147	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	116	SER	0	0.115	0.049	21.299	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	LYS	1	0.887	0.917	24.020	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	118	MET	0	0.047	0.031	18.104	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	LEU	0	0.078	0.045	18.797	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	120	SER	0	-0.005	0.013	19.843	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	121	ILE	0	0.002	-0.020	19.423	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	122	ILE	0	0.020	0.022	14.594	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	123	ASN	0	0.057	0.020	17.884	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.947	0.979	19.819	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.938	0.977	18.040	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	126	ILE	0	0.025	0.017	15.006	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	127	VAL	0	0.011	0.011	18.034	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.016	0.021	21.096	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	129	LYS	1	0.935	0.957	16.962	0.141	0.141	0.000	0.000	0.000	0.000
116	A	130	SER	0	-0.024	-0.011	19.286	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	131	ILE	0	0.066	0.031	20.502	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	132	SER	0	-0.042	-0.011	21.885	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	133	MET	0	-0.029	0.000	17.348	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	134	MET	0	-0.042	-0.017	21.836	0.003	0.003	0.000	0.000	0.000	0.000
121	A	135	LYS	1	0.914	0.938	24.864	0.071	0.071	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.014	0.026	24.895	0.004	0.004	0.000	0.000	0.000	0.000
123	A	137	LEU	0	-0.013	-0.022	23.363	0.000	0.000	0.000	0.000	0.000	0.000
124	A	138	LYS	1	0.805	0.876	26.194	0.074	0.074	0.000	0.000	0.000	0.000
125	A	139	GLU	-1	-0.943	-0.960	29.123	-0.082	-0.082	0.000	0.000	0.000	0.000
126	A	140	THR	0	-0.080	-0.037	27.664	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.044	0.046	29.933	0.005	0.005	0.000	0.000	0.000	0.000
128	A	142	GLY	0	-0.013	-0.018	30.704	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.873	-0.959	30.759	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	144	LYS	1	1.004	0.999	23.722	0.188	0.188	0.000	0.000	0.000	0.000
131	A	145	TRP	0	0.035	0.048	27.114	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	146	THR	0	0.016	0.008	29.716	0.006	0.006	0.000	0.000	0.000	0.000
133	A	147	LYS	1	0.838	0.913	27.935	0.118	0.118	0.000	0.000	0.000	0.000
134	A	148	PHE	0	0.033	0.010	23.930	0.001	0.001	0.000	0.000	0.000	0.000
135	A	149	LEU	0	0.001	0.015	27.727	0.004	0.004	0.000	0.000	0.000	0.000
136	A	150	ASN	0	-0.062	-0.042	30.715	0.009	0.009	0.000	0.000	0.000	0.000
137	A	151	THR	0	-0.075	-0.015	26.236	0.005	0.005	0.000	0.000	0.000	0.000
138	A	152	PHE	0	-0.016	-0.030	23.325	0.005	0.005	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.044	0.029	27.779	0.004	0.004	0.000	0.000	0.000	0.000
140	A	154	LYS	1	0.940	0.969	29.319	0.069	0.069	0.000	0.000	0.000	0.000
141	A	155	TYR	0	-0.037	-0.041	26.596	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.008	0.001	26.609	0.004	0.004	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.897	0.936	29.693	0.054	0.054	0.000	0.000	0.000	0.000
144	A	158	ILE	0	-0.016	0.003	30.466	0.004	0.004	0.000	0.000	0.000	0.000
145	A	159	GLY	0	0.029	-0.006	29.404	0.005	0.005	0.000	0.000	0.000	0.000
146	A	160	VAL	0	-0.034	-0.006	30.114	0.003	0.003	0.000	0.000	0.000	0.000
147	A	161	VAL	0	-0.055	-0.019	33.348	0.003	0.003	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.828	-0.877	30.561	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.850	-0.913	27.175	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	164	LYS	1	0.945	0.965	30.448	0.011	0.011	0.000	0.000	0.000	0.000
151	A	165	GLU	-1	-0.958	-0.994	29.536	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	166	ASN	0	-0.038	-0.008	26.762	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	167	GLN	0	0.003	0.010	30.335	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.922	-0.975	33.370	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.817	-0.908	28.889	-0.066	-0.066	0.000	0.000	0.000	0.000
156	A	170	ILE	0	-0.012	0.018	28.199	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.011	-0.003	30.801	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.051	-0.019	32.571	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	173	LEU	0	-0.082	-0.051	28.167	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	174	VAL	0	-0.020	-0.003	32.360	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	175	GLU	-1	-0.886	-0.959	34.230	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	176	PHE	0	-0.037	-0.033	37.152	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	TYR	0	0.005	-0.004	40.294	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	178	SER	0	0.005	-0.003	43.249	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	ILE	0	-0.041	-0.022	46.444	0.000	0.000	0.000	0.000	0.000	0.000
166	A	180	ASN	0	-0.021	-0.031	48.967	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	SER	0	-0.030	0.003	43.810	0.000	0.000	0.000	0.000	0.000	0.000
168	A	182	GLY	0	0.042	0.031	45.442	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	183	ASP	-1	-0.951	-0.997	44.463	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	184	LYS	1	0.902	0.953	39.321	0.061	0.061	0.000	0.000	0.000	0.000
171	A	185	LYS	1	0.913	0.981	36.187	0.061	0.061	0.000	0.000	0.000	0.000
172	A	186	THR	0	0.072	0.019	40.433	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	187	ASP	-1	-0.777	-0.848	36.652	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	188	LEU	0	0.027	-0.002	38.272	0.003	0.003	0.000	0.000	0.000	0.000
175	A	189	ASP	-1	-0.760	-0.859	37.425	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	190	SER	0	0.042	0.007	39.998	0.001	0.001	0.000	0.000	0.000	0.000
177	A	191	TYR	0	-0.064	-0.033	42.314	0.003	0.003	0.000	0.000	0.000	0.000
178	A	192	ILE	0	-0.030	-0.033	42.062	0.002	0.002	0.000	0.000	0.000	0.000
179	A	193	GLU	-1	-0.956	-0.963	42.815	-0.044	-0.044	0.000	0.000	0.000	0.000
180	A	194	ASN	0	-0.055	-0.027	45.738	0.001	0.001	0.000	0.000	0.000	0.000
181	A	195	MET	0	-0.147	-0.044	48.048	0.001	0.001	0.000	0.000	0.000	0.000
182	A	196	LYS	1	0.939	0.968	50.349	0.028	0.028	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.931	-0.962	54.070	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	198	ASP	-1	-0.875	-0.937	55.949	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	199	GLN	0	-0.094	-0.043	50.302	0.001	0.001	0.000	0.000	0.000	0.000
186	A	200	LYS	1	0.929	0.961	52.706	0.018	0.018	0.000	0.000	0.000	0.000
187	A	201	CYS	0	-0.011	0.006	49.770	0.000	0.000	0.000	0.000	0.000	0.000
188	A	202	ILE	0	0.061	0.024	43.634	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	203	TYR	0	0.002	0.009	47.775	0.001	0.001	0.000	0.000	0.000	0.000
190	A	204	TYR	0	0.015	-0.013	45.845	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	205	ILE	0	0.034	0.021	47.841	0.002	0.002	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.013	0.006	47.301	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.004	-0.007	47.414	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	GLU	-1	-0.930	-0.948	47.161	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	209	ASN	0	0.020	-0.019	43.419	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	210	LYS	1	0.859	0.947	44.051	0.044	0.044	0.000	0.000	0.000	0.000
197	A	211	LYS	1	0.973	0.995	47.718	0.038	0.038	0.000	0.000	0.000	0.000
198	A	212	THR	0	0.017	-0.010	51.061	0.000	0.000	0.000	0.000	0.000	0.000
199	A	213	ALA	0	0.040	0.038	49.120	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	GLN	0	0.015	-0.004	50.727	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	ASN	0	-0.077	-0.042	52.696	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	SER	0	-0.011	-0.024	54.510	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	PRO	0	0.080	0.024	56.371	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	SER	0	0.014	0.034	55.774	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.035	0.033	52.728	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.843	-0.958	56.821	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	221	LYS	1	0.934	0.976	59.727	0.017	0.017	0.000	0.000	0.000	0.000
208	A	222	LEU	0	-0.004	-0.008	53.488	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	LYS	1	0.942	0.971	55.103	0.025	0.025	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.041	-0.008	57.922	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	LEU	0	-0.052	-0.016	57.930	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	ASN	0	-0.065	-0.021	56.724	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	227	TYR	0	-0.026	-0.031	53.042	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	228	ASP	-1	-0.749	-0.852	47.721	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	229	VAL	0	-0.068	-0.025	49.263	0.001	0.001	0.000	0.000	0.000	0.000
216	A	230	LEU	0	0.016	0.006	42.648	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	231	PHE	0	-0.027	-0.032	44.802	0.002	0.002	0.000	0.000	0.000	0.000
218	A	232	SER	0	0.015	0.003	43.052	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.084	-0.056	42.290	0.002	0.002	0.000	0.000	0.000	0.000
220	A	234	GLU	-1	-0.915	-0.950	37.156	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	235	PRO	0	0.074	0.028	39.967	0.000	0.000	0.000	0.000	0.000	0.000
222	A	236	ILE	0	0.016	0.010	33.659	0.001	0.001	0.000	0.000	0.000	0.000
223	A	237	ASP	-1	-0.803	-0.888	37.820	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	238	GLU	-1	-0.902	-0.954	39.703	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	239	PHE	0	-0.040	-0.024	34.604	0.002	0.002	0.000	0.000	0.000	0.000
226	A	240	CYS	0	-0.001	-0.002	36.648	0.000	0.000	0.000	0.000	0.000	0.000
227	A	241	LEU	0	-0.013	-0.015	38.182	0.001	0.001	0.000	0.000	0.000	0.000
228	A	242	SER	0	-0.030	0.004	41.495	0.002	0.002	0.000	0.000	0.000	0.000
229	A	243	SER	0	0.043	0.012	37.709	0.003	0.003	0.000	0.000	0.000	0.000
230	A	244	LEU	0	-0.047	-0.030	37.981	0.001	0.001	0.000	0.000	0.000	0.000
231	A	245	THR	0	-0.078	-0.033	41.582	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	VAL	0	-0.074	-0.027	42.780	0.001	0.001	0.000	0.000	0.000	0.000
233	A	247	ASN	0	-0.064	-0.030	39.447	0.003	0.003	0.000	0.000	0.000	0.000
234	A	248	LYS	1	0.897	0.966	42.136	0.017	0.017	0.000	0.000	0.000	0.000
235	A	249	TYR	0	-0.034	-0.048	36.821	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	250	LYS	1	0.879	0.940	36.577	0.044	0.044	0.000	0.000	0.000	0.000
237	A	251	GLY	0	0.016	0.015	41.461	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	TYR	0	-0.014	-0.004	44.271	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	GLU	-1	-0.906	-0.970	45.205	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	254	VAL	0	0.012	0.012	43.329	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.017	0.006	46.668	0.001	0.001	0.000	0.000	0.000	0.000
242	A	256	ASP	-1	-0.846	-0.925	48.735	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	257	VAL	0	-0.007	-0.028	49.977	0.001	0.001	0.000	0.000	0.000	0.000
244	A	258	ASN	0	-0.068	-0.032	52.397	0.002	0.002	0.000	0.000	0.000	0.000
245	A	259	LYS	1	0.893	0.964	47.716	0.019	0.019	0.000	0.000	0.000	0.000
246	A	260	ALA	0	-0.005	0.006	53.278	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:3:PRO)