FMO DATABASE

FMODB ID: 98152

Calculation Name: 1US7-B-Xray372

Preferred Name: Hsp90 co-chaperone Cdc37

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1US7

Chain ID: B

ChEMBL ID: CHEMBL1795123

UniProt ID: Q16543

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1936512.820583
FMO2-HF: Nuclear repulsion	1854163.708185
FMO2-HF: Total energy	-82349.112398
FMO2-MP2: Total energy	-82582.042902

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(B:148:HIS)

Summations of interaction energy for fragment #1(B:148:HIS)

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.
-10.825	-6.936	1.389	-2.114	-3.164	-0.002

Interaction energy analysis for fragmet #1(B:148:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.018

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	B	150	THR	0	0.075	0.028	3.896	-2.445	-0.831	0.009	-0.728	-0.895	0.004
4	B	151	PHE	0	-0.039	-0.011	3.097	-2.740	-1.811	0.096	-0.257	-0.767	0.001
5	B	152	VAL	0	0.031	0.013	4.743	-1.781	-1.604	-0.001	-0.020	-0.157	0.000
6	B	153	GLU	-1	-0.884	-0.955	6.723	3.985	3.985	0.000	0.000	0.000	0.000
7	B	154	LYS	1	0.866	0.954	8.376	-2.945	-2.945	0.000	0.000	0.000	0.000
8	B	155	TYR	0	0.036	0.010	7.666	-0.275	-0.275	0.000	0.000	0.000	0.000
9	B	156	GLU	-1	-0.730	-0.834	10.199	0.582	0.582	0.000	0.000	0.000	0.000
10	B	157	LYS	1	0.867	0.918	11.178	-1.049	-1.049	0.000	0.000	0.000	0.000
11	B	158	GLN	0	0.024	0.015	12.799	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	159	ILE	0	-0.014	-0.006	7.817	-0.125	-0.125	0.000	0.000	0.000	0.000
13	B	160	LYS	1	0.878	0.933	12.220	-0.732	-0.732	0.000	0.000	0.000	0.000
14	B	161	HIS	0	-0.034	-0.006	15.101	-0.091	-0.091	0.000	0.000	0.000	0.000
15	B	162	PHE	0	0.006	-0.012	14.380	-0.044	-0.044	0.000	0.000	0.000	0.000
16	B	163	GLY	0	0.033	0.008	15.792	-0.063	-0.063	0.000	0.000	0.000	0.000
17	B	164	MET	0	-0.012	-0.010	16.989	-0.042	-0.042	0.000	0.000	0.000	0.000
18	B	165	LEU	0	-0.056	-0.001	19.664	-0.016	-0.016	0.000	0.000	0.000	0.000
19	B	166	ARG	1	0.929	0.957	22.011	-0.027	-0.027	0.000	0.000	0.000	0.000
20	B	167	ARG	1	0.905	0.958	24.189	-0.138	-0.138	0.000	0.000	0.000	0.000
21	B	168	TRP	0	0.072	0.038	23.488	0.024	0.024	0.000	0.000	0.000	0.000
22	B	169	ASP	-1	-0.802	-0.891	24.051	0.097	0.097	0.000	0.000	0.000	0.000
23	B	170	ASP	-1	-0.826	-0.910	24.573	0.169	0.169	0.000	0.000	0.000	0.000
24	B	171	SER	0	-0.009	-0.009	20.200	0.037	0.037	0.000	0.000	0.000	0.000
25	B	172	GLN	0	0.000	0.006	19.962	0.022	0.022	0.000	0.000	0.000	0.000
26	B	173	LYS	1	0.838	0.906	21.338	-0.287	-0.287	0.000	0.000	0.000	0.000
27	B	174	TYR	0	0.064	0.031	15.899	0.059	0.059	0.000	0.000	0.000	0.000
28	B	175	LEU	0	0.034	0.012	14.579	0.072	0.072	0.000	0.000	0.000	0.000
29	B	176	SER	0	-0.086	-0.056	17.208	0.019	0.019	0.000	0.000	0.000	0.000
30	B	177	ASP	-1	-0.843	-0.901	19.850	0.374	0.374	0.000	0.000	0.000	0.000
31	B	178	ASN	0	-0.061	-0.027	14.656	0.149	0.149	0.000	0.000	0.000	0.000
32	B	179	VAL	0	0.048	0.030	14.065	0.045	0.045	0.000	0.000	0.000	0.000
33	B	180	HIS	0	-0.036	-0.025	10.268	-0.093	-0.093	0.000	0.000	0.000	0.000
34	B	181	LEU	0	-0.005	-0.010	9.631	0.089	0.089	0.000	0.000	0.000	0.000
35	B	182	VAL	0	-0.029	0.002	10.748	-0.161	-0.161	0.000	0.000	0.000	0.000
36	B	183	CYS	0	-0.080	-0.046	6.039	0.066	0.066	0.000	0.000	0.000	0.000
37	B	184	GLU	-1	-0.749	-0.873	6.539	-1.367	-1.367	0.000	0.000	0.000	0.000
38	B	185	GLU	-1	-0.876	-0.923	2.445	-3.360	-2.182	1.286	-1.104	-1.360	-0.007
39	B	186	THR	0	-0.019	-0.031	4.994	0.170	0.161	-0.001	-0.005	0.015	0.000
40	B	187	ALA	0	0.041	0.030	8.314	0.023	0.023	0.000	0.000	0.000	0.000
41	B	188	ASN	0	-0.035	-0.038	6.688	0.051	0.051	0.000	0.000	0.000	0.000
42	B	189	TYR	0	0.024	0.004	7.100	0.164	0.164	0.000	0.000	0.000	0.000
43	B	190	LEU	0	-0.005	-0.005	8.692	0.126	0.126	0.000	0.000	0.000	0.000
44	B	191	VAL	0	0.020	0.022	11.373	0.031	0.031	0.000	0.000	0.000	0.000
45	B	192	ILE	0	-0.061	-0.026	9.219	0.006	0.006	0.000	0.000	0.000	0.000
46	B	193	TRP	0	0.038	0.007	12.163	0.081	0.081	0.000	0.000	0.000	0.000
47	B	194	CYS	0	-0.027	-0.013	14.227	0.033	0.033	0.000	0.000	0.000	0.000
48	B	195	ILE	0	-0.023	-0.017	14.250	0.001	0.001	0.000	0.000	0.000	0.000
49	B	196	ASP	-1	-0.835	-0.906	14.185	0.120	0.120	0.000	0.000	0.000	0.000
50	B	197	LEU	0	-0.034	-0.020	17.418	0.016	0.016	0.000	0.000	0.000	0.000
51	B	198	GLU	-1	-0.761	-0.885	20.088	-0.063	-0.063	0.000	0.000	0.000	0.000
52	B	199	VAL	0	-0.052	-0.025	20.162	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	200	GLU	-1	-0.889	-0.928	20.766	0.224	0.224	0.000	0.000	0.000	0.000
54	B	201	GLU	-1	-0.895	-0.938	23.436	0.028	0.028	0.000	0.000	0.000	0.000
55	B	202	LYS	1	0.767	0.884	22.029	-0.194	-0.194	0.000	0.000	0.000	0.000
56	B	203	CYS	0	0.003	-0.012	24.142	0.006	0.006	0.000	0.000	0.000	0.000
57	B	204	ALA	0	-0.023	-0.014	25.211	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	205	LEU	0	-0.042	-0.013	21.229	0.008	0.008	0.000	0.000	0.000	0.000
59	B	206	MET	0	-0.004	0.016	19.808	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	207	GLU	-1	-0.768	-0.885	21.380	-0.090	-0.090	0.000	0.000	0.000	0.000
61	B	208	GLN	0	-0.072	-0.015	21.916	-0.033	-0.033	0.000	0.000	0.000	0.000
62	B	209	VAL	0	0.002	-0.009	16.423	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	210	ALA	0	0.064	0.038	17.836	-0.031	-0.031	0.000	0.000	0.000	0.000
64	B	211	HIS	0	-0.012	0.003	19.378	-0.045	-0.045	0.000	0.000	0.000	0.000
65	B	212	GLN	0	-0.030	-0.014	17.538	-0.049	-0.049	0.000	0.000	0.000	0.000
66	B	213	THR	0	-0.056	-0.048	13.811	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	214	ILE	0	0.042	0.023	15.971	-0.059	-0.059	0.000	0.000	0.000	0.000
68	B	215	VAL	0	-0.013	0.003	18.290	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	216	MET	0	-0.049	-0.012	12.019	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	217	GLN	0	0.010	-0.007	13.122	0.005	0.005	0.000	0.000	0.000	0.000
71	B	218	PHE	0	0.084	0.043	15.648	-0.029	-0.029	0.000	0.000	0.000	0.000
72	B	219	ILE	0	-0.069	-0.026	15.675	0.015	0.015	0.000	0.000	0.000	0.000
73	B	220	LEU	0	-0.036	-0.022	11.113	0.006	0.006	0.000	0.000	0.000	0.000
74	B	221	GLU	-1	-0.907	-0.951	15.111	-0.555	-0.555	0.000	0.000	0.000	0.000
75	B	222	LEU	0	-0.005	0.016	17.803	0.011	0.011	0.000	0.000	0.000	0.000
76	B	223	ALA	0	0.000	-0.006	16.248	0.015	0.015	0.000	0.000	0.000	0.000
77	B	224	LYS	1	0.883	0.928	12.088	0.998	0.998	0.000	0.000	0.000	0.000
78	B	225	SER	0	-0.013	-0.009	17.837	0.005	0.005	0.000	0.000	0.000	0.000
79	B	226	LEU	0	-0.079	-0.038	21.410	0.025	0.025	0.000	0.000	0.000	0.000
80	B	227	LYS	1	0.836	0.918	19.952	0.300	0.300	0.000	0.000	0.000	0.000
81	B	228	VAL	0	-0.025	-0.004	19.399	0.020	0.020	0.000	0.000	0.000	0.000
82	B	229	ASP	-1	-0.754	-0.879	13.294	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	230	PRO	0	0.081	0.021	12.698	0.046	0.046	0.000	0.000	0.000	0.000
84	B	231	ARG	1	0.868	0.931	8.868	-0.327	-0.327	0.000	0.000	0.000	0.000
85	B	232	ALA	0	-0.027	-0.009	15.960	0.039	0.039	0.000	0.000	0.000	0.000
86	B	233	CYS	0	-0.089	-0.034	18.701	-0.020	-0.020	0.000	0.000	0.000	0.000
87	B	234	PHE	0	0.053	0.016	17.375	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	235	ARG	1	0.950	0.978	19.480	-0.218	-0.218	0.000	0.000	0.000	0.000
89	B	236	GLN	0	0.010	0.017	22.775	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	237	PHE	0	0.051	0.030	21.242	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	238	PHE	0	0.028	0.001	19.240	0.000	0.000	0.000	0.000	0.000	0.000
92	B	239	THR	0	-0.052	-0.038	24.437	0.006	0.006	0.000	0.000	0.000	0.000
93	B	240	LYS	1	0.915	0.957	26.489	0.090	0.090	0.000	0.000	0.000	0.000
94	B	241	ILE	0	-0.003	0.007	24.717	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	242	LYS	1	0.807	0.880	27.421	-0.056	-0.056	0.000	0.000	0.000	0.000
96	B	243	THR	0	-0.051	-0.022	29.938	0.009	0.009	0.000	0.000	0.000	0.000
97	B	244	ALA	0	-0.015	0.013	29.471	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	245	ASP	-1	-0.868	-0.931	31.626	-0.082	-0.082	0.000	0.000	0.000	0.000
99	B	246	ARG	1	0.792	0.860	32.907	0.081	0.081	0.000	0.000	0.000	0.000
100	B	247	GLN	0	0.047	0.013	33.852	0.002	0.002	0.000	0.000	0.000	0.000
101	B	248	TYR	0	-0.006	0.004	24.468	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	249	MET	0	-0.014	-0.016	27.515	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	250	GLU	-1	-0.794	-0.850	30.031	-0.100	-0.100	0.000	0.000	0.000	0.000
104	B	251	GLY	0	0.076	0.043	29.204	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	252	PHE	0	-0.016	-0.019	22.763	-0.015	-0.015	0.000	0.000	0.000	0.000
106	B	253	ASN	0	-0.053	-0.048	25.431	0.001	0.001	0.000	0.000	0.000	0.000
107	B	254	ASP	-1	-0.870	-0.921	27.367	-0.168	-0.168	0.000	0.000	0.000	0.000
108	B	255	GLU	-1	-0.957	-0.992	22.886	-0.341	-0.341	0.000	0.000	0.000	0.000
109	B	256	LEU	0	-0.050	-0.009	22.146	-0.026	-0.026	0.000	0.000	0.000	0.000
110	B	257	GLU	-1	-0.819	-0.910	23.559	-0.121	-0.121	0.000	0.000	0.000	0.000
111	B	258	ALA	0	0.005	0.000	24.319	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	259	PHE	0	-0.075	-0.046	15.912	-0.037	-0.037	0.000	0.000	0.000	0.000
113	B	260	LYS	1	0.808	0.887	20.455	0.084	0.084	0.000	0.000	0.000	0.000
114	B	261	GLU	-1	-0.835	-0.903	22.485	-0.167	-0.167	0.000	0.000	0.000	0.000
115	B	262	ARG	1	0.903	0.960	18.862	0.409	0.409	0.000	0.000	0.000	0.000
116	B	263	VAL	0	-0.054	-0.026	17.345	-0.031	-0.031	0.000	0.000	0.000	0.000
117	B	264	ARG	1	0.839	0.889	19.527	0.120	0.120	0.000	0.000	0.000	0.000
118	B	265	GLY	0	0.015	0.016	22.742	0.012	0.012	0.000	0.000	0.000	0.000
119	B	266	ARG	1	0.919	0.950	12.523	0.647	0.647	0.000	0.000	0.000	0.000
120	B	267	ALA	0	0.018	0.008	19.668	0.011	0.011	0.000	0.000	0.000	0.000
121	B	268	LYS	1	0.847	0.899	21.184	0.227	0.227	0.000	0.000	0.000	0.000
122	B	269	LEU	0	-0.004	0.003	20.856	0.007	0.007	0.000	0.000	0.000	0.000
123	B	270	ARG	1	0.793	0.877	15.533	0.078	0.078	0.000	0.000	0.000	0.000
124	B	271	ILE	0	0.035	0.024	21.387	0.021	0.021	0.000	0.000	0.000	0.000
125	B	272	GLU	-1	-0.756	-0.875	24.894	-0.183	-0.183	0.000	0.000	0.000	0.000
126	B	273	LYS	1	0.738	0.863	21.329	0.108	0.108	0.000	0.000	0.000	0.000
127	B	274	ALA	0	0.024	0.011	24.711	0.009	0.009	0.000	0.000	0.000	0.000
128	B	275	MET	0	-0.014	-0.001	26.263	0.010	0.010	0.000	0.000	0.000	0.000
129	B	276	LYS	1	0.994	0.998	27.854	0.177	0.177	0.000	0.000	0.000	0.000
130	B	277	GLU	-1	-0.815	-0.894	24.803	-0.088	-0.088	0.000	0.000	0.000	0.000
131	B	278	TYR	0	-0.055	-0.039	29.381	0.009	0.009	0.000	0.000	0.000	0.000
132	B	279	GLU	-1	-0.921	-0.970	31.985	-0.086	-0.086	0.000	0.000	0.000	0.000
133	B	280	GLU	-1	-0.878	-0.944	32.054	-0.086	-0.086	0.000	0.000	0.000	0.000
134	B	281	GLU	-1	-0.839	-0.899	32.444	-0.018	-0.018	0.000	0.000	0.000	0.000
135	B	282	GLU	-1	-0.795	-0.868	35.092	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	283	ARG	1	0.747	0.871	36.994	0.093	0.093	0.000	0.000	0.000	0.000
137	B	284	LYS	1	0.818	0.877	33.579	0.045	0.045	0.000	0.000	0.000	0.000
138	B	285	LYS	1	0.764	0.861	37.919	0.015	0.015	0.000	0.000	0.000	0.000
139	B	286	ARG	1	0.791	0.887	39.668	0.067	0.067	0.000	0.000	0.000	0.000
140	B	287	LEU	0	-0.051	-0.008	39.778	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	288	GLY	0	0.031	0.026	44.021	0.006	0.006	0.000	0.000	0.000	0.000
142	B	289	PRO	0	-0.074	-0.040	46.512	0.000	0.000	0.000	0.000	0.000	0.000
143	B	290	GLY	0	-0.023	-0.011	47.589	0.002	0.002	0.000	0.000	0.000	0.000
144	B	291	GLY	0	-0.037	-0.016	43.630	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	292	LEU	0	-0.025	-0.006	42.914	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	293	ASP	-1	-0.706	-0.845	42.133	-0.061	-0.061	0.000	0.000	0.000	0.000
147	B	294	PRO	0	0.015	0.007	44.451	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	295	VAL	0	0.001	-0.005	44.212	0.000	0.000	0.000	0.000	0.000	0.000
149	B	296	GLU	-1	-0.849	-0.909	40.780	-0.097	-0.097	0.000	0.000	0.000	0.000
150	B	297	VAL	0	-0.049	-0.021	45.488	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	298	TYR	0	0.041	0.045	48.915	0.001	0.001	0.000	0.000	0.000	0.000
152	B	299	GLU	-1	-0.916	-0.958	46.909	-0.075	-0.075	0.000	0.000	0.000	0.000
153	B	300	SER	0	-0.110	-0.060	48.395	-0.005	-0.005	0.000	0.000	0.000	0.000
154	B	301	LEU	0	-0.046	-0.018	50.422	0.000	0.000	0.000	0.000	0.000	0.000
155	B	302	PRO	0	-0.018	-0.013	54.116	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	303	GLU	-1	-0.920	-0.957	57.127	-0.062	-0.062	0.000	0.000	0.000	0.000
157	B	304	GLU	-1	-0.868	-0.912	58.530	-0.046	-0.046	0.000	0.000	0.000	0.000
158	B	305	LEU	0	-0.029	-0.018	57.452	0.002	0.002	0.000	0.000	0.000	0.000
159	B	306	GLN	0	-0.045	-0.048	57.968	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	307	LYS	1	0.917	0.971	56.448	0.052	0.052	0.000	0.000	0.000	0.000
161	B	308	CYS	0	-0.072	-0.026	58.516	0.005	0.005	0.000	0.000	0.000	0.000
162	B	316	MET	0	0.017	0.001	64.162	0.000	0.000	0.000	0.000	0.000	0.000
163	B	317	LEU	0	-0.001	-0.005	65.125	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	318	GLN	0	0.033	0.007	66.869	0.000	0.000	0.000	0.000	0.000	0.000
165	B	319	ASP	-1	-0.836	-0.918	61.607	-0.043	-0.043	0.000	0.000	0.000	0.000
166	B	320	ALA	0	-0.021	-0.007	64.749	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	321	ILE	0	-0.025	-0.009	66.833	0.000	0.000	0.000	0.000	0.000	0.000
168	B	322	SER	0	-0.041	-0.015	64.519	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	323	LYS	1	0.753	0.848	61.987	0.045	0.045	0.000	0.000	0.000	0.000
170	B	324	MET	0	0.004	-0.005	65.745	0.001	0.001	0.000	0.000	0.000	0.000
171	B	325	ASP	-1	-0.796	-0.886	61.706	-0.053	-0.053	0.000	0.000	0.000	0.000
172	B	326	PRO	0	-0.029	0.004	61.966	0.002	0.002	0.000	0.000	0.000	0.000
173	B	327	THR	0	-0.021	-0.032	59.698	0.001	0.001	0.000	0.000	0.000	0.000
174	B	328	ASP	-1	-0.851	-0.934	57.352	-0.068	-0.068	0.000	0.000	0.000	0.000
175	B	329	ALA	0	0.048	0.043	57.682	0.000	0.000	0.000	0.000	0.000	0.000
176	B	330	LYS	1	0.897	0.947	55.133	0.056	0.056	0.000	0.000	0.000	0.000
177	B	331	TYR	0	-0.021	-0.010	49.684	0.000	0.000	0.000	0.000	0.000	0.000
178	B	332	HIS	0	0.097	0.035	53.621	0.000	0.000	0.000	0.000	0.000	0.000
179	B	333	MET	0	0.034	0.023	54.745	0.002	0.002	0.000	0.000	0.000	0.000
180	B	334	GLN	0	-0.117	-0.071	52.083	0.003	0.003	0.000	0.000	0.000	0.000
181	B	335	ARG	1	0.954	0.974	46.512	0.081	0.081	0.000	0.000	0.000	0.000
182	B	336	CYS	0	0.000	0.019	51.068	0.001	0.001	0.000	0.000	0.000	0.000
183	B	337	ILE	0	-0.048	-0.026	53.254	0.004	0.004	0.000	0.000	0.000	0.000
184	B	338	ASP	-1	-0.847	-0.916	48.770	-0.048	-0.048	0.000	0.000	0.000	0.000
185	B	339	SER	0	-0.009	-0.033	48.212	0.000	0.000	0.000	0.000	0.000	0.000
186	B	340	GLY	0	-0.012	-0.011	49.215	0.002	0.002	0.000	0.000	0.000	0.000
187	B	341	LEU	0	-0.046	-0.003	51.022	0.003	0.003	0.000	0.000	0.000	0.000
188	B	342	TRP	0	0.006	-0.002	53.535	0.002	0.002	0.000	0.000	0.000	0.000
189	B	343	VAL	0	0.030	0.008	55.498	0.000	0.000	0.000	0.000	0.000	0.000
190	B	344	PRO	0	-0.019	-0.011	57.447	0.001	0.001	0.000	0.000	0.000	0.000
191	B	345	ASN	0	-0.009	0.003	60.463	0.002	0.002	0.000	0.000	0.000	0.000
192	B	346	SER	0	-0.040	-0.028	62.949	0.003	0.003	0.000	0.000	0.000	0.000
193	B	347	LYS	1	0.968	1.009	55.261	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:148:HIS)