FMO DATABASE

FMODB ID: 49VLN

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:

Apendix: None

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3277686.570764
FMO2-HF: Nuclear repulsion	3177694.425072
FMO2-HF: Total energy	-99992.145692
FMO2-MP2: Total energy	-100285.766639

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.
-11.69	-3.321	4.346	-4.553	-8.163	-0.011

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 : 0.032 / q_NPA : -0.001

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	0.006	-0.023	2.940	-5.023	-0.167	1.774	-2.244	-4.386	-0.013
4	A	6	LYS	1	0.737	0.849	2.172	-1.299	-0.128	2.242	-1.547	-1.866	-0.002
5	A	7	GLN	0	-0.009	0.004	3.997	0.455	0.838	0.001	-0.091	-0.294	0.000
6	A	8	ASP	-1	-0.791	-0.895	6.093	-0.191	-0.191	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.867	-0.914	9.801	-0.478	-0.478	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.860	0.933	11.962	0.419	0.419	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.053	-0.048	10.579	0.094	0.094	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.071	-0.001	7.339	-0.086	-0.086	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.012	-0.025	11.480	0.138	0.138	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.832	-0.919	13.114	-0.431	-0.431	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.045	0.025	14.719	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.848	-0.880	9.447	-0.829	-0.829	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.012	-0.015	9.341	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.022	-0.028	11.488	0.016	0.016	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.010	-0.011	11.009	0.075	0.075	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.029	-0.011	4.877	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.037	-0.039	9.100	0.077	0.077	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.801	0.876	12.049	0.377	0.377	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.071	-0.056	9.205	0.028	0.028	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.035	0.002	8.551	0.053	0.053	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.059	-0.038	10.754	0.084	0.084	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.841	0.929	14.263	0.227	0.227	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.020	0.038	16.227	0.032	0.032	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.028	-0.006	17.338	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.771	-0.858	20.042	-0.222	-0.222	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.797	-0.896	19.079	-0.306	-0.306	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.039	-0.005	15.930	0.025	0.025	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.044	-0.019	19.141	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.015	-0.002	19.506	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.048	0.005	13.389	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.029	0.015	14.542	0.024	0.024	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.036	0.039	7.632	-0.150	-0.150	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.017	-0.015	11.861	0.067	0.067	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.046	-0.046	10.068	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.035	-0.018	12.014	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.741	-0.870	13.724	0.069	0.069	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.062	-0.015	15.378	0.015	0.015	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.016	0.001	17.037	0.045	0.045	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.014	0.014	16.344	0.028	0.028	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.026	-0.021	12.902	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.001	-0.020	10.968	0.074	0.074	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.068	0.055	7.353	0.244	0.244	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.040	-0.030	9.305	0.099	0.099	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.030	0.020	6.767	-0.120	-0.120	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.054	-0.013	10.253	0.053	0.053	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.004	-0.027	10.144	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.001	0.003	15.478	0.036	0.036	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.028	0.013	18.484	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.023	0.002	19.970	0.014	0.014	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.058	-0.036	22.641	0.015	0.015	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.005	-0.006	23.147	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.032	0.021	20.765	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	TRP	0	0.057	0.029	23.035	0.013	0.013	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.814	-0.892	20.123	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.039	0.029	22.613	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.170	-0.100	26.336	0.005	0.005	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.949	0.954	29.035	0.041	0.041	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.028	0.001	29.225	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	MET	0	-0.036	0.000	28.132	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.060	0.015	26.368	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.837	-0.921	24.545	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.887	-0.898	24.322	0.018	0.018	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.917	-0.975	23.391	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.034	-0.023	21.295	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.844	0.921	13.618	0.113	0.113	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.009	-0.016	16.759	0.017	0.017	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.001	-0.002	12.643	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.877	0.930	8.163	0.085	0.085	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.007	0.007	10.216	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.023	-0.010	5.330	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.058	0.027	9.238	-0.096	-0.096	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.852	0.909	10.014	-0.530	-0.530	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.900	0.956	3.015	-7.745	-5.786	0.329	-0.671	-1.617	0.004
76	A	78	VAL	0	-0.020	-0.007	6.063	0.332	0.332	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.014	-0.019	7.877	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.024	-0.006	9.239	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.056	0.021	12.896	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.917	-0.955	12.919	0.017	0.017	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.888	0.931	14.324	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.016	0.004	14.714	0.016	0.016	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.027	0.005	16.613	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.864	-0.929	18.598	0.020	0.020	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.113	-0.050	18.922	0.013	0.013	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.058	-0.004	17.978	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.020	0.001	21.167	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.921	0.934	23.581	0.002	0.002	0.000	0.000	0.000	0.000
89	A	91	TRP	0	-0.045	-0.028	25.191	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.031	0.003	20.901	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	93	THR	0	0.012	0.011	20.685	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.028	-0.010	20.840	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.015	0.007	17.043	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.791	0.892	14.518	0.150	0.150	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.038	0.011	11.271	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.052	0.000	5.908	0.081	0.081	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.019	0.019	9.129	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.771	-0.872	6.025	2.688	2.688	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.026	0.006	8.400	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.815	-0.896	11.784	0.600	0.600	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.026	-0.018	13.105	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	116	SER	0	0.104	0.047	21.283	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	117	LYS	1	0.882	0.915	24.206	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	118	MET	0	0.050	0.031	18.745	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	119	LEU	0	0.057	0.044	18.929	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	120	SER	0	0.012	0.005	19.974	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	121	ILE	0	0.006	-0.010	19.926	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	122	ILE	0	0.009	0.010	15.170	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	123	ASN	0	0.043	0.015	18.007	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.822	0.911	19.918	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.834	0.896	18.158	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	126	ILE	0	0.009	0.001	15.120	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	127	VAL	0	0.021	0.023	18.104	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.036	0.027	21.527	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	129	LYS	1	0.944	0.963	17.168	0.125	0.125	0.000	0.000	0.000	0.000
116	A	130	SER	0	-0.041	-0.018	19.490	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	131	ILE	0	0.054	0.023	20.522	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	132	SER	0	-0.037	-0.005	21.932	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	133	MET	0	-0.032	-0.006	17.494	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	134	MET	0	-0.039	-0.013	21.829	0.001	0.001	0.000	0.000	0.000	0.000
121	A	135	LYS	1	0.920	0.940	24.848	0.064	0.064	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.016	0.028	24.876	0.003	0.003	0.000	0.000	0.000	0.000
123	A	137	LEU	0	-0.018	-0.021	23.784	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	138	LYS	1	0.791	0.859	26.152	0.072	0.072	0.000	0.000	0.000	0.000
125	A	139	GLU	-1	-0.941	-0.957	29.120	-0.081	-0.081	0.000	0.000	0.000	0.000
126	A	140	THR	0	-0.088	-0.042	27.447	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.039	0.042	29.881	0.005	0.005	0.000	0.000	0.000	0.000
128	A	142	GLY	0	0.001	-0.012	30.635	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.833	-0.917	30.725	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	144	LYS	1	0.960	0.975	22.514	0.213	0.213	0.000	0.000	0.000	0.000
131	A	145	TRP	0	0.021	0.036	27.272	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	146	THR	0	-0.006	-0.014	29.654	0.007	0.007	0.000	0.000	0.000	0.000
133	A	147	LYS	1	0.801	0.875	28.236	0.123	0.123	0.000	0.000	0.000	0.000
134	A	148	PHE	0	0.033	0.018	23.998	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	LEU	0	0.000	0.022	27.664	0.004	0.004	0.000	0.000	0.000	0.000
136	A	150	ASN	0	-0.065	-0.053	30.665	0.010	0.010	0.000	0.000	0.000	0.000
137	A	151	THR	0	-0.067	-0.020	26.258	0.004	0.004	0.000	0.000	0.000	0.000
138	A	152	PHE	0	-0.015	-0.026	23.263	0.005	0.005	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.057	0.034	27.734	0.005	0.005	0.000	0.000	0.000	0.000
140	A	154	LYS	1	0.934	0.975	29.245	0.068	0.068	0.000	0.000	0.000	0.000
141	A	155	TYR	0	-0.044	-0.044	26.652	0.003	0.003	0.000	0.000	0.000	0.000
142	A	156	LEU	0	0.000	0.003	26.483	0.005	0.005	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.854	0.907	29.691	0.051	0.051	0.000	0.000	0.000	0.000
144	A	158	ILE	0	-0.014	0.002	30.522	0.004	0.004	0.000	0.000	0.000	0.000
145	A	159	GLY	0	0.036	-0.001	29.426	0.005	0.005	0.000	0.000	0.000	0.000
146	A	160	VAL	0	-0.037	-0.007	30.140	0.004	0.004	0.000	0.000	0.000	0.000
147	A	161	VAL	0	-0.057	-0.021	33.377	0.003	0.003	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.839	-0.893	30.362	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.834	-0.894	27.103	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	164	LYS	1	0.885	0.926	30.505	0.005	0.005	0.000	0.000	0.000	0.000
151	A	165	GLU	-1	-0.846	-0.923	29.763	0.009	0.009	0.000	0.000	0.000	0.000
152	A	166	ASN	0	-0.050	-0.027	27.019	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	167	GLN	0	0.031	0.037	30.393	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.882	-0.963	33.417	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.825	-0.901	28.819	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	170	ILE	0	-0.005	0.018	28.290	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.018	-0.002	30.822	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.051	-0.022	32.618	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	173	LEU	0	-0.084	-0.051	28.087	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	174	VAL	0	0.006	0.009	32.353	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	175	GLU	-1	-0.881	-0.954	34.217	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	176	PHE	0	-0.014	-0.017	37.126	0.000	0.000	0.000	0.000	0.000	0.000
163	A	177	TYR	0	-0.009	-0.006	40.264	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	178	SER	0	0.006	-0.011	43.208	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	ILE	0	-0.037	-0.025	46.410	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	180	ASN	0	-0.021	-0.027	48.894	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	SER	0	-0.022	0.002	43.776	0.000	0.000	0.000	0.000	0.000	0.000
168	A	182	GLY	0	0.044	0.034	45.387	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	183	ASP	-1	-0.923	-0.976	44.638	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	184	LYS	1	0.891	0.950	39.124	0.063	0.063	0.000	0.000	0.000	0.000
171	A	185	LYS	1	0.911	0.982	35.630	0.066	0.066	0.000	0.000	0.000	0.000
172	A	186	THR	0	0.074	0.022	40.387	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	187	ASP	-1	-0.774	-0.830	36.717	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	188	LEU	0	0.033	-0.001	38.223	0.003	0.003	0.000	0.000	0.000	0.000
175	A	189	ASP	-1	-0.740	-0.832	37.570	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	190	SER	0	0.045	0.003	39.967	0.001	0.001	0.000	0.000	0.000	0.000
177	A	191	TYR	0	-0.052	-0.036	42.300	0.003	0.003	0.000	0.000	0.000	0.000
178	A	192	ILE	0	-0.020	-0.029	42.078	0.002	0.002	0.000	0.000	0.000	0.000
179	A	193	GLU	-1	-0.967	-0.968	43.020	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	194	ASN	0	-0.095	-0.060	45.532	0.002	0.002	0.000	0.000	0.000	0.000
181	A	195	MET	0	-0.146	-0.036	48.035	0.001	0.001	0.000	0.000	0.000	0.000
182	A	196	LYS	1	0.906	0.947	50.347	0.027	0.027	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.907	-0.948	54.075	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	198	ASP	-1	-0.867	-0.915	55.962	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	199	GLN	0	-0.040	-0.005	50.267	0.001	0.001	0.000	0.000	0.000	0.000
186	A	200	LYS	1	0.863	0.917	52.703	0.017	0.017	0.000	0.000	0.000	0.000
187	A	201	CYS	0	-0.012	0.000	49.775	0.000	0.000	0.000	0.000	0.000	0.000
188	A	202	ILE	0	0.056	0.023	43.697	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	203	TYR	0	0.008	0.006	47.784	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	TYR	0	0.004	-0.010	45.868	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	205	ILE	0	0.009	0.013	47.834	0.002	0.002	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.020	0.011	47.300	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	207	GLY	0	-0.006	-0.010	47.386	0.001	0.001	0.000	0.000	0.000	0.000
194	A	208	GLU	-1	-0.932	-0.945	47.126	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	209	ASN	0	0.004	-0.019	43.549	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	210	LYS	1	0.858	0.928	43.900	0.045	0.045	0.000	0.000	0.000	0.000
197	A	211	LYS	1	0.920	0.958	47.665	0.036	0.036	0.000	0.000	0.000	0.000
198	A	212	THR	0	0.057	0.015	51.014	0.000	0.000	0.000	0.000	0.000	0.000
199	A	213	ALA	0	0.037	0.040	49.053	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	GLN	0	0.044	0.014	51.066	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	ASN	0	-0.101	-0.060	52.655	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.031	0.022	54.442	0.001	0.001	0.000	0.000	0.000	0.000
203	A	217	PRO	0	0.024	-0.005	56.338	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	SER	0	-0.012	-0.004	55.027	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	LEU	0	-0.014	0.043	52.762	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.768	-0.918	56.802	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	221	LYS	1	0.962	0.989	59.852	0.015	0.015	0.000	0.000	0.000	0.000
208	A	222	LEU	0	0.001	-0.004	53.716	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	LYS	1	0.865	0.926	55.907	0.022	0.022	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.048	-0.014	57.899	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	LEU	0	-0.048	-0.015	58.024	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	ASN	0	-0.056	-0.015	56.781	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	227	TYR	0	-0.037	-0.053	53.100	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	228	ASP	-1	-0.750	-0.846	47.491	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	229	VAL	0	-0.071	-0.017	49.205	0.002	0.002	0.000	0.000	0.000	0.000
216	A	230	LEU	0	0.030	0.020	42.499	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	231	PHE	0	-0.034	-0.035	44.771	0.002	0.002	0.000	0.000	0.000	0.000
218	A	232	SER	0	0.014	0.009	43.028	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.079	-0.062	42.309	0.001	0.001	0.000	0.000	0.000	0.000
220	A	234	GLU	-1	-0.849	-0.919	37.214	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	235	PRO	0	0.062	0.015	39.994	0.000	0.000	0.000	0.000	0.000	0.000
222	A	236	ILE	0	0.011	0.010	33.973	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	ASP	-1	-0.783	-0.864	37.810	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	238	GLU	-1	-0.854	-0.929	39.691	-0.017	-0.017	0.000	0.000	0.000	0.000
225	A	239	PHE	0	-0.051	-0.011	34.624	0.002	0.002	0.000	0.000	0.000	0.000
226	A	240	CYS	0	-0.060	-0.016	35.640	0.001	0.001	0.000	0.000	0.000	0.000
227	A	241	LEU	0	0.037	0.005	38.194	0.001	0.001	0.000	0.000	0.000	0.000
228	A	242	SER	0	-0.011	-0.008	41.506	0.002	0.002	0.000	0.000	0.000	0.000
229	A	243	SER	0	0.008	-0.003	37.740	0.003	0.003	0.000	0.000	0.000	0.000
230	A	244	LEU	0	-0.002	-0.006	37.985	0.001	0.001	0.000	0.000	0.000	0.000
231	A	245	THR	0	-0.074	-0.039	41.613	0.000	0.000	0.000	0.000	0.000	0.000
232	A	246	VAL	0	-0.080	-0.030	42.796	0.001	0.001	0.000	0.000	0.000	0.000
233	A	247	ASN	0	-0.078	-0.048	40.136	0.003	0.003	0.000	0.000	0.000	0.000
234	A	248	LYS	1	0.840	0.924	42.189	0.012	0.012	0.000	0.000	0.000	0.000
235	A	249	TYR	0	-0.044	-0.065	36.812	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	250	LYS	1	0.864	0.933	36.570	0.040	0.040	0.000	0.000	0.000	0.000
237	A	251	GLY	0	0.006	0.009	41.501	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	TYR	0	-0.027	-0.009	44.272	0.001	0.001	0.000	0.000	0.000	0.000
239	A	253	GLU	-1	-0.842	-0.921	45.239	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	254	VAL	0	0.019	0.014	43.282	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.009	0.010	46.689	0.002	0.002	0.000	0.000	0.000	0.000
242	A	256	ASP	-1	-0.794	-0.886	48.720	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	257	VAL	0	-0.013	-0.028	49.985	0.001	0.001	0.000	0.000	0.000	0.000
244	A	258	ASN	0	-0.059	-0.031	52.207	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	LYS	1	0.832	0.910	47.864	0.017	0.017	0.000	0.000	0.000	0.000
246	A	260	ALA	0	-0.002	0.018	53.307	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)