FMO DATABASE

FMODB ID: 52VNZ

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	OptAll
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	-3285896.720253
FMO2-HF: Nuclear repulsion	3185903.40457
FMO2-HF: Total energy	-99993.315683
FMO2-MP2: Total energy	-100286.798965

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.
-17.465	-8.477	5.706	-4.732	-9.96	-0.009

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 : 0.028 / q_NPA : 0.002

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	0.017	-0.009	2.813	-5.649	-1.000	2.841	-2.424	-5.066	-0.019
4	A	6	LYS	1	0.739	0.854	2.547	-0.985	0.287	0.741	-0.729	-1.284	-0.001
5	A	7	GLN	0	0.019	0.017	4.310	0.515	0.888	-0.001	-0.060	-0.312	0.000
6	A	8	ASP	-1	-0.808	-0.898	5.838	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.808	-0.897	9.609	-0.415	-0.415	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.803	0.913	11.931	0.328	0.328	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.069	-0.058	11.394	0.103	0.103	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.039	0.008	7.257	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.001	-0.030	11.401	0.144	0.144	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.846	-0.914	12.982	-0.470	-0.470	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.046	0.027	14.772	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.847	-0.874	9.164	-0.866	-0.866	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.004	-0.015	9.564	-0.117	-0.117	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.005	-0.033	11.669	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.035	-0.026	11.267	0.074	0.074	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.038	-0.026	4.451	-0.192	-0.108	-0.001	-0.006	-0.076	0.000
19	A	21	TYR	0	-0.057	-0.047	9.411	0.071	0.071	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.813	0.870	12.287	0.441	0.441	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.045	-0.022	9.024	0.006	0.006	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.040	-0.014	8.069	0.042	0.042	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.054	-0.037	10.387	0.085	0.085	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.846	0.936	13.871	0.315	0.315	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.046	0.053	15.885	0.038	0.038	0.000	0.000	0.000	0.000
26	A	28	TYR	0	0.003	-0.025	17.482	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.769	-0.851	19.933	-0.290	-0.290	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.800	-0.885	19.126	-0.370	-0.370	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.041	-0.004	16.514	0.028	0.028	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.027	-0.016	19.618	0.010	0.010	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.021	0.012	20.271	0.011	0.011	0.000	0.000	0.000	0.000
32	A	34	TYR	0	0.019	-0.010	13.692	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.016	0.005	15.043	0.028	0.028	0.000	0.000	0.000	0.000
34	A	36	HIS	0	0.037	0.039	7.990	-0.167	-0.167	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.024	-0.034	11.363	0.116	0.116	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.053	-0.038	10.178	-0.123	-0.123	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.001	0.002	12.031	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.770	-0.873	14.833	0.057	0.057	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.059	-0.012	16.265	0.008	0.008	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.034	-0.005	17.339	0.053	0.053	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.032	0.023	15.948	0.032	0.032	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.028	0.009	13.114	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.005	-0.006	10.927	0.091	0.091	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.027	0.014	7.162	0.266	0.266	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.036	-0.036	9.208	0.064	0.064	0.000	0.000	0.000	0.000
46	A	48	ILE	0	0.017	0.014	7.256	-0.121	-0.121	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.029	0.007	10.641	0.035	0.035	0.000	0.000	0.000	0.000
48	A	50	TYR	0	0.004	-0.032	10.729	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.003	0.006	16.004	0.036	0.036	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.010	0.001	18.810	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.031	0.009	20.367	0.019	0.019	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.054	-0.033	22.881	0.021	0.021	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.019	-0.010	23.313	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.022	0.017	20.758	0.005	0.005	0.000	0.000	0.000	0.000
55	A	57	TRP	0	0.026	0.004	22.986	0.016	0.016	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.781	-0.856	20.155	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.049	0.026	22.671	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.128	-0.083	26.316	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.952	0.973	28.883	0.077	0.077	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.027	-0.014	29.121	0.013	0.013	0.000	0.000	0.000	0.000
61	A	63	MET	0	-0.055	-0.004	28.020	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.029	-0.010	26.541	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.780	-0.891	25.271	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.879	-0.895	24.847	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.911	-0.967	23.504	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.076	-0.033	21.825	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.814	0.901	13.823	0.220	0.220	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.011	-0.005	17.459	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.004	-0.008	12.778	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.859	0.932	8.372	0.361	0.361	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.002	0.014	10.309	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	74	TYR	0	0.005	-0.004	5.249	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.042	0.010	9.148	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.814	0.882	10.031	-0.504	-0.504	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.896	0.961	2.616	-13.081	-10.471	2.126	-1.513	-3.222	0.011
76	A	78	VAL	0	-0.021	-0.004	5.619	0.455	0.455	0.000	0.000	0.000	0.000
77	A	79	PHE	0	-0.018	-0.024	7.467	-0.158	-0.158	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.037	-0.007	8.735	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.044	0.010	12.371	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.884	-0.942	12.583	-0.141	-0.141	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.913	0.942	14.168	0.029	0.029	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.014	0.008	14.593	0.025	0.025	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.010	-0.009	16.615	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.862	-0.915	19.091	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.119	-0.067	18.913	0.023	0.023	0.000	0.000	0.000	0.000
86	A	88	ILE	0	-0.049	-0.006	18.404	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.014	-0.004	21.549	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.902	0.934	24.270	0.031	0.031	0.000	0.000	0.000	0.000
89	A	91	TRP	0	-0.009	-0.022	25.299	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.026	0.002	21.171	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	93	THR	0	-0.002	0.008	21.048	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	94	PHE	0	0.023	0.011	21.381	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.028	-0.007	17.400	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.758	0.870	15.230	0.222	0.222	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.046	0.011	11.891	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.056	-0.010	6.087	0.055	0.055	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.033	0.027	9.504	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.760	-0.871	5.623	2.243	2.243	0.000	0.000	0.000	0.000
99	A	101	SER	0	0.018	0.008	8.197	0.009	0.009	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.795	-0.883	11.343	0.666	0.666	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.039	-0.015	12.913	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	116	SER	0	0.118	0.058	20.700	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	LYS	1	0.913	0.924	23.505	-0.079	-0.079	0.000	0.000	0.000	0.000
104	A	118	MET	0	0.029	0.039	18.512	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	119	LEU	0	0.028	0.018	18.765	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	120	SER	0	0.028	0.014	19.823	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.004	-0.007	19.504	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	122	ILE	0	0.006	0.005	15.158	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	123	ASN	0	0.059	0.022	17.924	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.794	0.882	19.927	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	125	ARG	1	0.816	0.876	18.002	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	126	ILE	0	0.011	0.010	14.890	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	127	VAL	0	0.021	0.022	18.075	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.037	0.034	21.738	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	129	LYS	1	0.936	0.964	16.754	0.206	0.206	0.000	0.000	0.000	0.000
116	A	130	SER	0	-0.028	-0.023	19.708	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	131	ILE	0	0.038	0.017	20.655	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	132	SER	0	-0.040	-0.006	21.860	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	133	MET	0	-0.017	0.010	17.896	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	134	MET	0	-0.037	-0.011	21.914	0.003	0.003	0.000	0.000	0.000	0.000
121	A	135	LYS	1	0.878	0.932	24.882	0.088	0.088	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.027	0.029	24.915	0.005	0.005	0.000	0.000	0.000	0.000
123	A	137	LEU	0	-0.044	-0.020	24.240	0.000	0.000	0.000	0.000	0.000	0.000
124	A	138	LYS	1	0.779	0.867	26.352	0.094	0.094	0.000	0.000	0.000	0.000
125	A	139	GLU	-1	-0.932	-0.962	29.176	-0.097	-0.097	0.000	0.000	0.000	0.000
126	A	140	THR	0	-0.086	-0.043	27.400	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	141	GLY	0	0.025	0.029	29.843	0.005	0.005	0.000	0.000	0.000	0.000
128	A	142	GLY	0	0.008	-0.013	31.014	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.816	-0.895	30.819	-0.143	-0.143	0.000	0.000	0.000	0.000
130	A	144	LYS	1	0.902	0.952	22.459	0.260	0.260	0.000	0.000	0.000	0.000
131	A	145	TRP	0	0.017	0.012	27.300	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	146	THR	0	-0.034	-0.031	29.895	0.007	0.007	0.000	0.000	0.000	0.000
133	A	147	LYS	1	0.812	0.876	28.217	0.153	0.153	0.000	0.000	0.000	0.000
134	A	148	PHE	0	0.032	0.032	24.261	0.000	0.000	0.000	0.000	0.000	0.000
135	A	149	LEU	0	0.023	0.014	28.127	0.004	0.004	0.000	0.000	0.000	0.000
136	A	150	ASN	0	-0.057	-0.037	31.215	0.012	0.012	0.000	0.000	0.000	0.000
137	A	151	THR	0	-0.073	-0.029	26.687	0.004	0.004	0.000	0.000	0.000	0.000
138	A	152	PHE	0	-0.017	-0.027	23.756	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.045	0.032	28.110	0.005	0.005	0.000	0.000	0.000	0.000
140	A	154	LYS	1	0.922	0.972	29.206	0.105	0.105	0.000	0.000	0.000	0.000
141	A	155	TYR	0	-0.025	-0.030	26.778	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.015	0.002	26.992	0.006	0.006	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.825	0.876	30.198	0.074	0.074	0.000	0.000	0.000	0.000
144	A	158	ILE	0	0.021	0.019	30.942	0.006	0.006	0.000	0.000	0.000	0.000
145	A	159	GLY	0	0.039	0.011	29.711	0.006	0.006	0.000	0.000	0.000	0.000
146	A	160	VAL	0	-0.040	-0.023	30.436	0.005	0.005	0.000	0.000	0.000	0.000
147	A	161	VAL	0	-0.060	-0.025	33.680	0.005	0.005	0.000	0.000	0.000	0.000
148	A	162	GLU	-1	-0.844	-0.901	30.314	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	163	ASP	-1	-0.835	-0.894	26.811	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	164	LYS	1	0.887	0.934	30.290	0.022	0.022	0.000	0.000	0.000	0.000
151	A	165	GLU	-1	-0.839	-0.902	29.386	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	166	ASN	0	-0.049	-0.043	27.017	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	167	GLN	0	0.028	0.040	30.480	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.821	-0.931	33.728	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.832	-0.905	29.343	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	170	ILE	0	-0.016	0.004	28.498	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	171	ALA	0	0.010	-0.001	31.096	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	172	SER	0	-0.044	-0.017	32.653	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	173	LEU	0	-0.042	-0.016	27.961	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	174	VAL	0	-0.008	-0.009	32.327	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	175	GLU	-1	-0.834	-0.930	34.319	-0.089	-0.089	0.000	0.000	0.000	0.000
162	A	176	PHE	0	-0.013	-0.012	37.204	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	177	TYR	0	0.011	-0.006	40.352	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	178	SER	0	-0.013	-0.031	43.418	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	ILE	0	-0.034	-0.020	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	180	ASN	0	-0.064	-0.046	49.176	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	SER	0	-0.010	-0.001	43.852	0.000	0.000	0.000	0.000	0.000	0.000
168	A	182	GLY	0	0.028	0.021	45.515	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	183	ASP	-1	-0.905	-0.959	45.168	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	184	LYS	1	0.891	0.948	39.889	0.076	0.076	0.000	0.000	0.000	0.000
171	A	185	LYS	1	0.906	0.978	35.936	0.089	0.089	0.000	0.000	0.000	0.000
172	A	186	THR	0	0.058	0.018	40.614	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	187	ASP	-1	-0.782	-0.837	36.831	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	188	LEU	0	0.036	-0.001	38.619	0.004	0.004	0.000	0.000	0.000	0.000
175	A	189	ASP	-1	-0.756	-0.824	37.935	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	190	SER	0	0.029	-0.009	39.810	0.002	0.002	0.000	0.000	0.000	0.000
177	A	191	TYR	0	-0.055	-0.044	42.333	0.003	0.003	0.000	0.000	0.000	0.000
178	A	192	ILE	0	-0.019	-0.020	42.423	0.003	0.003	0.000	0.000	0.000	0.000
179	A	193	GLU	-1	-0.971	-0.977	43.685	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	194	ASN	0	-0.077	-0.041	45.926	0.002	0.002	0.000	0.000	0.000	0.000
181	A	195	MET	0	-0.112	-0.034	48.265	0.001	0.001	0.000	0.000	0.000	0.000
182	A	196	LYS	1	0.866	0.933	50.645	0.037	0.037	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.894	-0.943	54.414	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	198	ASP	-1	-0.830	-0.907	56.403	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	199	GLN	0	0.002	0.024	50.493	0.001	0.001	0.000	0.000	0.000	0.000
186	A	200	LYS	1	0.787	0.874	52.580	0.026	0.026	0.000	0.000	0.000	0.000
187	A	201	CYS	0	-0.038	-0.002	49.725	0.001	0.001	0.000	0.000	0.000	0.000
188	A	202	ILE	0	0.075	0.032	43.661	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	203	TYR	0	-0.009	0.002	47.732	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	TYR	0	-0.022	-0.025	45.788	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.003	0.005	47.810	0.002	0.002	0.000	0.000	0.000	0.000
192	A	206	SER	0	-0.008	-0.022	47.043	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	207	GLY	0	-0.005	-0.006	47.692	0.002	0.002	0.000	0.000	0.000	0.000
194	A	208	GLU	-1	-0.913	-0.956	47.531	-0.038	-0.038	0.000	0.000	0.000	0.000
195	A	209	ASN	0	-0.015	-0.018	44.124	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	210	LYS	1	0.868	0.939	44.184	0.060	0.060	0.000	0.000	0.000	0.000
197	A	211	LYS	1	0.891	0.942	47.922	0.048	0.048	0.000	0.000	0.000	0.000
198	A	212	THR	0	0.031	0.020	51.013	0.001	0.001	0.000	0.000	0.000	0.000
199	A	213	ALA	0	0.042	0.029	49.271	0.002	0.002	0.000	0.000	0.000	0.000
200	A	214	GLN	0	0.056	0.025	51.232	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	ASN	0	-0.079	-0.057	52.765	0.002	0.002	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.021	0.019	54.682	0.002	0.002	0.000	0.000	0.000	0.000
203	A	217	PRO	0	0.033	-0.001	56.559	0.000	0.000	0.000	0.000	0.000	0.000
204	A	218	SER	0	-0.051	-0.015	55.745	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	LEU	0	0.008	0.012	52.878	0.000	0.000	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.774	-0.891	56.883	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	221	LYS	1	0.950	0.979	59.913	0.023	0.023	0.000	0.000	0.000	0.000
208	A	222	LEU	0	0.012	0.001	53.954	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	LYS	1	0.840	0.920	56.036	0.031	0.031	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.014	-0.001	57.924	0.000	0.000	0.000	0.000	0.000	0.000
211	A	225	LEU	0	-0.058	-0.025	58.309	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	ASN	0	-0.046	-0.014	57.096	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	227	TYR	0	-0.043	-0.049	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	228	ASP	-1	-0.718	-0.819	47.590	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	229	VAL	0	-0.062	-0.018	49.255	0.002	0.002	0.000	0.000	0.000	0.000
216	A	230	LEU	0	0.022	0.011	42.575	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	231	PHE	0	-0.025	-0.026	45.102	0.003	0.003	0.000	0.000	0.000	0.000
218	A	232	SER	0	-0.041	-0.019	43.405	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.029	-0.029	42.487	0.002	0.002	0.000	0.000	0.000	0.000
220	A	234	GLU	-1	-0.852	-0.909	37.109	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	235	PRO	0	0.027	-0.004	40.102	0.001	0.001	0.000	0.000	0.000	0.000
222	A	236	ILE	0	0.005	0.005	34.192	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	ASP	-1	-0.752	-0.852	38.044	-0.059	-0.059	0.000	0.000	0.000	0.000
224	A	238	GLU	-1	-0.781	-0.856	40.117	-0.031	-0.031	0.000	0.000	0.000	0.000
225	A	239	PHE	0	-0.034	0.005	34.956	0.002	0.002	0.000	0.000	0.000	0.000
226	A	240	CYS	0	-0.035	-0.004	35.959	0.001	0.001	0.000	0.000	0.000	0.000
227	A	241	LEU	0	0.019	-0.003	38.539	0.002	0.002	0.000	0.000	0.000	0.000
228	A	242	SER	0	-0.026	-0.023	41.954	0.003	0.003	0.000	0.000	0.000	0.000
229	A	243	SER	0	-0.005	0.002	37.844	0.004	0.004	0.000	0.000	0.000	0.000
230	A	244	LEU	0	0.019	0.002	38.156	0.002	0.002	0.000	0.000	0.000	0.000
231	A	245	THR	0	-0.056	-0.034	41.765	0.001	0.001	0.000	0.000	0.000	0.000
232	A	246	VAL	0	-0.080	-0.025	43.159	0.002	0.002	0.000	0.000	0.000	0.000
233	A	247	ASN	0	-0.081	-0.055	40.213	0.004	0.004	0.000	0.000	0.000	0.000
234	A	248	LYS	1	0.857	0.929	41.845	0.023	0.023	0.000	0.000	0.000	0.000
235	A	249	TYR	0	-0.032	-0.062	36.823	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	250	LYS	1	0.847	0.914	36.856	0.056	0.056	0.000	0.000	0.000	0.000
237	A	251	GLY	0	-0.028	-0.004	41.758	0.001	0.001	0.000	0.000	0.000	0.000
238	A	252	TYR	0	0.013	0.006	44.393	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	GLU	-1	-0.869	-0.927	45.408	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	254	VAL	0	0.036	0.013	43.248	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.006	0.012	46.608	0.001	0.001	0.000	0.000	0.000	0.000
242	A	256	ASP	-1	-0.773	-0.884	48.808	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	257	VAL	0	-0.019	-0.024	50.093	0.002	0.002	0.000	0.000	0.000	0.000
244	A	258	ASN	0	-0.033	-0.004	52.540	0.002	0.002	0.000	0.000	0.000	0.000
245	A	259	LYS	1	0.800	0.880	48.198	0.030	0.030	0.000	0.000	0.000	0.000
246	A	260	ALA	0	-0.003	0.015	53.124	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)