FMO DATABASE

FMODB ID: 4G7RN

Calculation Name: 1US7-B-Xray549

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: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2018965.092852
FMO2-HF: Nuclear repulsion	1933833.590226
FMO2-HF: Total energy	-85131.502626
FMO2-MP2: Total energy	-85372.680772

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.
-92.904	-87.074	12.496	-10.272	-8.054	-0.11

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 : 1 / q_Mulliken : 0.851 / q_NPA : 0.897

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	0.090	0.044	3.910	-3.010	-1.602	0.005	-0.603	-0.810	0.001
4	B	151	PHE	0	-0.048	-0.017	3.099	2.759	3.596	0.035	-0.232	-0.640	-0.002
5	B	152	VAL	0	0.048	0.022	4.152	5.416	5.657	-0.001	-0.029	-0.211	0.000
38	B	185	GLU	-1	-0.834	-0.906	1.895	-104.777	-101.465	12.458	-9.395	-6.375	-0.109
39	B	186	THR	0	-0.022	-0.025	4.650	2.934	2.966	-0.001	-0.013	-0.018	0.000
6	B	153	GLU	-1	-0.868	-0.946	6.486	-30.044	-30.044	0.000	0.000	0.000	0.000
7	B	154	LYS	1	0.875	0.957	8.300	28.843	28.843	0.000	0.000	0.000	0.000
8	B	155	TYR	0	0.033	0.004	7.211	2.395	2.395	0.000	0.000	0.000	0.000
9	B	156	GLU	-1	-0.796	-0.873	10.115	-18.823	-18.823	0.000	0.000	0.000	0.000
10	B	157	LYS	1	0.906	0.944	11.005	19.506	19.506	0.000	0.000	0.000	0.000
11	B	158	GLN	0	0.050	0.032	12.806	-0.326	-0.326	0.000	0.000	0.000	0.000
12	B	159	ILE	0	-0.008	-0.003	7.591	0.506	0.506	0.000	0.000	0.000	0.000
13	B	160	LYS	1	0.890	0.936	11.940	20.941	20.941	0.000	0.000	0.000	0.000
14	B	161	HIS	0	-0.030	-0.005	14.614	1.530	1.530	0.000	0.000	0.000	0.000
15	B	162	PHE	0	0.008	-0.011	13.945	0.871	0.871	0.000	0.000	0.000	0.000
16	B	163	GLY	0	0.037	0.010	15.367	0.591	0.591	0.000	0.000	0.000	0.000
17	B	164	MET	0	-0.005	-0.006	16.449	0.851	0.851	0.000	0.000	0.000	0.000
18	B	165	LEU	0	-0.054	0.002	19.384	0.911	0.911	0.000	0.000	0.000	0.000
19	B	166	ARG	1	0.931	0.955	21.511	12.134	12.134	0.000	0.000	0.000	0.000
20	B	167	ARG	1	0.963	0.995	23.738	10.395	10.395	0.000	0.000	0.000	0.000
21	B	168	TRP	0	0.073	0.037	22.929	-0.676	-0.676	0.000	0.000	0.000	0.000
22	B	169	ASP	-1	-0.803	-0.880	24.135	-11.461	-11.461	0.000	0.000	0.000	0.000
23	B	170	ASP	-1	-0.862	-0.942	24.297	-11.901	-11.901	0.000	0.000	0.000	0.000
24	B	171	SER	0	-0.022	-0.015	20.079	-0.708	-0.708	0.000	0.000	0.000	0.000
25	B	172	GLN	0	0.017	0.011	19.942	-0.902	-0.902	0.000	0.000	0.000	0.000
26	B	173	LYS	1	0.850	0.917	21.309	12.245	12.245	0.000	0.000	0.000	0.000
27	B	174	TYR	0	0.059	0.026	15.855	-0.653	-0.653	0.000	0.000	0.000	0.000
28	B	175	LEU	0	0.027	0.011	14.625	-0.745	-0.745	0.000	0.000	0.000	0.000
29	B	176	SER	0	-0.079	-0.057	17.058	-0.419	-0.419	0.000	0.000	0.000	0.000
30	B	177	ASP	-1	-0.853	-0.908	19.566	-13.495	-13.495	0.000	0.000	0.000	0.000
31	B	178	ASN	0	-0.075	-0.040	14.449	-0.533	-0.533	0.000	0.000	0.000	0.000
32	B	179	VAL	0	0.051	0.033	13.838	-1.519	-1.519	0.000	0.000	0.000	0.000
33	B	180	HIS	0	-0.031	-0.020	9.775	-0.755	-0.755	0.000	0.000	0.000	0.000
34	B	181	LEU	0	-0.013	-0.016	9.317	-3.546	-3.546	0.000	0.000	0.000	0.000
35	B	182	VAL	0	-0.012	0.011	10.733	-0.749	-0.749	0.000	0.000	0.000	0.000
36	B	183	CYS	0	-0.077	-0.050	5.518	0.553	0.553	0.000	0.000	0.000	0.000
37	B	184	GLU	-1	-0.818	-0.904	6.184	-34.711	-34.711	0.000	0.000	0.000	0.000
40	B	187	ALA	0	0.054	0.034	7.983	2.288	2.288	0.000	0.000	0.000	0.000
41	B	188	ASN	0	-0.022	-0.030	5.308	5.474	5.474	0.000	0.000	0.000	0.000
42	B	189	TYR	0	0.005	-0.009	6.392	2.585	2.585	0.000	0.000	0.000	0.000
43	B	190	LEU	0	-0.005	0.002	8.049	2.405	2.405	0.000	0.000	0.000	0.000
44	B	191	VAL	0	0.022	0.020	11.058	1.834	1.834	0.000	0.000	0.000	0.000
45	B	192	ILE	0	-0.059	-0.024	8.877	1.310	1.310	0.000	0.000	0.000	0.000
46	B	193	TRP	0	0.042	0.009	11.874	1.343	1.343	0.000	0.000	0.000	0.000
47	B	194	CYS	0	-0.026	-0.012	13.732	1.561	1.561	0.000	0.000	0.000	0.000
48	B	195	ILE	0	-0.017	-0.016	14.039	0.966	0.966	0.000	0.000	0.000	0.000
49	B	196	ASP	-1	-0.837	-0.902	13.881	-19.179	-19.179	0.000	0.000	0.000	0.000
50	B	197	LEU	0	-0.030	-0.021	17.114	0.947	0.947	0.000	0.000	0.000	0.000
51	B	198	GLU	-1	-0.828	-0.928	19.677	-12.056	-12.056	0.000	0.000	0.000	0.000
52	B	199	VAL	0	-0.044	-0.022	19.720	0.515	0.515	0.000	0.000	0.000	0.000
53	B	200	GLU	-1	-0.938	-0.956	19.516	-14.205	-14.205	0.000	0.000	0.000	0.000
54	B	201	GLU	-1	-0.897	-0.937	23.110	-10.050	-10.050	0.000	0.000	0.000	0.000
55	B	202	LYS	1	0.797	0.898	22.160	13.501	13.501	0.000	0.000	0.000	0.000
56	B	203	CYS	0	0.028	0.010	23.394	-0.314	-0.314	0.000	0.000	0.000	0.000
57	B	204	ALA	0	0.000	-0.008	24.265	-0.266	-0.266	0.000	0.000	0.000	0.000
58	B	205	LEU	0	-0.052	-0.018	20.683	-0.061	-0.061	0.000	0.000	0.000	0.000
59	B	206	MET	0	0.009	0.020	19.200	-0.786	-0.786	0.000	0.000	0.000	0.000
60	B	207	GLU	-1	-0.814	-0.912	20.367	-12.142	-12.142	0.000	0.000	0.000	0.000
61	B	208	GLN	0	-0.079	-0.023	21.320	0.341	0.341	0.000	0.000	0.000	0.000
62	B	209	VAL	0	0.001	-0.008	15.571	-0.424	-0.424	0.000	0.000	0.000	0.000
63	B	210	ALA	0	0.057	0.034	17.033	-1.011	-1.011	0.000	0.000	0.000	0.000
64	B	211	HIS	0	-0.019	-0.003	18.641	0.163	0.163	0.000	0.000	0.000	0.000
65	B	212	GLN	0	-0.036	-0.015	17.020	0.306	0.306	0.000	0.000	0.000	0.000
66	B	213	THR	0	-0.060	-0.051	13.094	-1.429	-1.429	0.000	0.000	0.000	0.000
67	B	214	ILE	0	0.045	0.027	15.328	-0.907	-0.907	0.000	0.000	0.000	0.000
68	B	215	VAL	0	-0.023	0.001	17.923	-0.052	-0.052	0.000	0.000	0.000	0.000
69	B	216	MET	0	-0.054	-0.017	11.591	-0.113	-0.113	0.000	0.000	0.000	0.000
70	B	217	GLN	0	0.000	-0.012	12.627	0.253	0.253	0.000	0.000	0.000	0.000
71	B	218	PHE	0	0.094	0.046	15.169	-0.150	-0.150	0.000	0.000	0.000	0.000
72	B	219	ILE	0	-0.064	-0.023	15.241	0.426	0.426	0.000	0.000	0.000	0.000
73	B	220	LEU	0	-0.039	-0.028	10.762	-0.099	-0.099	0.000	0.000	0.000	0.000
74	B	221	GLU	-1	-0.904	-0.945	14.556	-16.854	-16.854	0.000	0.000	0.000	0.000
75	B	222	LEU	0	-0.014	0.010	17.621	0.700	0.700	0.000	0.000	0.000	0.000
76	B	223	ALA	0	0.012	-0.004	15.455	0.565	0.565	0.000	0.000	0.000	0.000
77	B	224	LYS	1	0.959	0.974	11.985	24.164	24.164	0.000	0.000	0.000	0.000
78	B	225	SER	0	-0.020	-0.011	17.520	0.765	0.765	0.000	0.000	0.000	0.000
79	B	226	LEU	0	-0.070	-0.047	20.837	0.773	0.773	0.000	0.000	0.000	0.000
80	B	227	LYS	1	0.878	0.951	19.350	13.728	13.728	0.000	0.000	0.000	0.000
81	B	228	VAL	0	-0.042	-0.005	18.710	-0.136	-0.136	0.000	0.000	0.000	0.000
82	B	229	ASP	-1	-0.811	-0.915	12.957	-23.675	-23.675	0.000	0.000	0.000	0.000
83	B	230	PRO	0	0.067	0.008	11.958	1.231	1.231	0.000	0.000	0.000	0.000
84	B	231	ARG	1	0.872	0.943	8.146	30.139	30.139	0.000	0.000	0.000	0.000
85	B	232	ALA	0	-0.021	-0.008	15.555	0.981	0.981	0.000	0.000	0.000	0.000
86	B	233	CYS	0	-0.029	0.002	18.222	0.676	0.676	0.000	0.000	0.000	0.000
87	B	234	PHE	0	0.021	0.009	17.073	0.749	0.749	0.000	0.000	0.000	0.000
88	B	235	ARG	1	0.966	0.985	19.155	14.827	14.827	0.000	0.000	0.000	0.000
89	B	236	GLN	0	-0.003	0.004	22.610	0.823	0.823	0.000	0.000	0.000	0.000
90	B	237	PHE	0	0.048	0.030	20.919	0.378	0.378	0.000	0.000	0.000	0.000
91	B	238	PHE	0	0.030	0.001	19.299	0.446	0.446	0.000	0.000	0.000	0.000
92	B	239	THR	0	-0.045	-0.036	24.369	0.579	0.579	0.000	0.000	0.000	0.000
93	B	240	LYS	1	0.929	0.970	26.150	12.110	12.110	0.000	0.000	0.000	0.000
94	B	241	ILE	0	0.003	0.012	24.445	0.389	0.389	0.000	0.000	0.000	0.000
95	B	242	LYS	1	0.791	0.867	27.114	11.030	11.030	0.000	0.000	0.000	0.000
96	B	243	THR	0	-0.081	-0.038	29.716	0.373	0.373	0.000	0.000	0.000	0.000
97	B	244	ALA	0	-0.006	0.019	29.302	0.217	0.217	0.000	0.000	0.000	0.000
98	B	245	ASP	-1	-0.887	-0.935	31.461	-9.073	-9.073	0.000	0.000	0.000	0.000
99	B	246	ARG	1	0.889	0.943	32.608	8.072	8.072	0.000	0.000	0.000	0.000
100	B	247	GLN	0	0.079	0.029	33.249	-0.241	-0.241	0.000	0.000	0.000	0.000
101	B	248	TYR	0	-0.008	0.004	24.302	-0.322	-0.322	0.000	0.000	0.000	0.000
102	B	249	MET	0	-0.018	-0.015	27.469	-0.482	-0.482	0.000	0.000	0.000	0.000
103	B	250	GLU	-1	-0.881	-0.941	29.591	-9.072	-9.072	0.000	0.000	0.000	0.000
104	B	251	GLY	0	0.080	0.044	28.840	-0.156	-0.156	0.000	0.000	0.000	0.000
105	B	252	PHE	0	-0.014	-0.017	22.501	-0.485	-0.485	0.000	0.000	0.000	0.000
106	B	253	ASN	0	-0.064	-0.057	24.905	-0.603	-0.603	0.000	0.000	0.000	0.000
107	B	254	ASP	-1	-0.869	-0.916	26.856	-10.496	-10.496	0.000	0.000	0.000	0.000
108	B	255	GLU	-1	-0.948	-0.987	22.525	-13.769	-13.769	0.000	0.000	0.000	0.000
109	B	256	LEU	0	-0.049	-0.012	21.395	-0.686	-0.686	0.000	0.000	0.000	0.000
110	B	257	GLU	-1	-0.796	-0.898	23.048	-11.837	-11.837	0.000	0.000	0.000	0.000
111	B	258	ALA	0	0.010	0.006	23.818	-0.218	-0.218	0.000	0.000	0.000	0.000
112	B	259	PHE	0	-0.078	-0.051	15.385	-0.555	-0.555	0.000	0.000	0.000	0.000
113	B	260	LYS	1	0.806	0.875	20.304	11.605	11.605	0.000	0.000	0.000	0.000
114	B	261	GLU	-1	-0.843	-0.900	22.249	-11.573	-11.573	0.000	0.000	0.000	0.000
115	B	262	ARG	1	0.901	0.958	18.139	15.334	15.334	0.000	0.000	0.000	0.000
116	B	263	VAL	0	-0.050	-0.019	17.334	-0.577	-0.577	0.000	0.000	0.000	0.000
117	B	264	ARG	1	0.894	0.941	19.560	11.669	11.669	0.000	0.000	0.000	0.000
118	B	265	GLY	0	0.023	0.015	22.688	0.264	0.264	0.000	0.000	0.000	0.000
119	B	266	ARG	1	0.917	0.946	12.247	20.122	20.122	0.000	0.000	0.000	0.000
120	B	267	ALA	0	0.020	0.011	19.439	-0.226	-0.226	0.000	0.000	0.000	0.000
121	B	268	LYS	1	0.888	0.923	20.954	11.180	11.180	0.000	0.000	0.000	0.000
122	B	269	LEU	0	-0.005	0.002	20.221	0.132	0.132	0.000	0.000	0.000	0.000
123	B	270	ARG	1	0.796	0.874	15.018	17.280	17.280	0.000	0.000	0.000	0.000
124	B	271	ILE	0	0.034	0.026	20.919	0.146	0.146	0.000	0.000	0.000	0.000
125	B	272	GLU	-1	-0.797	-0.889	24.471	-10.693	-10.693	0.000	0.000	0.000	0.000
126	B	273	LYS	1	0.811	0.915	20.162	13.914	13.914	0.000	0.000	0.000	0.000
127	B	274	ALA	0	0.031	0.017	23.982	0.200	0.200	0.000	0.000	0.000	0.000
128	B	275	MET	0	-0.009	-0.005	25.524	0.262	0.262	0.000	0.000	0.000	0.000
129	B	276	LYS	1	0.966	0.985	26.731	10.688	10.688	0.000	0.000	0.000	0.000
130	B	277	GLU	-1	-0.893	-0.956	23.507	-12.373	-12.373	0.000	0.000	0.000	0.000
131	B	278	TYR	0	-0.025	-0.007	28.293	0.243	0.243	0.000	0.000	0.000	0.000
132	B	279	GLU	-1	-0.914	-0.973	31.072	-8.494	-8.494	0.000	0.000	0.000	0.000
133	B	280	GLU	-1	-0.948	-0.973	31.052	-8.838	-8.838	0.000	0.000	0.000	0.000
134	B	281	GLU	-1	-0.821	-0.902	31.963	-8.777	-8.777	0.000	0.000	0.000	0.000
135	B	282	GLU	-1	-0.862	-0.908	34.329	-7.893	-7.893	0.000	0.000	0.000	0.000
136	B	283	ARG	1	0.802	0.906	36.234	8.349	8.349	0.000	0.000	0.000	0.000
137	B	284	LYS	1	0.826	0.885	33.121	9.105	9.105	0.000	0.000	0.000	0.000
138	B	285	LYS	1	0.780	0.859	37.355	8.204	8.204	0.000	0.000	0.000	0.000
139	B	286	ARG	1	0.810	0.898	38.919	7.824	7.824	0.000	0.000	0.000	0.000
140	B	287	LEU	0	-0.064	-0.013	38.978	0.109	0.109	0.000	0.000	0.000	0.000
141	B	288	GLY	0	0.043	0.032	43.228	0.080	0.080	0.000	0.000	0.000	0.000
142	B	289	PRO	0	-0.064	-0.033	45.686	-0.126	-0.126	0.000	0.000	0.000	0.000
143	B	290	GLY	0	-0.016	-0.005	47.195	-0.006	-0.006	0.000	0.000	0.000	0.000
144	B	291	GLY	0	-0.060	-0.029	43.086	-0.087	-0.087	0.000	0.000	0.000	0.000
145	B	292	LEU	0	-0.029	-0.010	42.280	-0.178	-0.178	0.000	0.000	0.000	0.000
146	B	293	ASP	-1	-0.726	-0.855	41.392	-7.298	-7.298	0.000	0.000	0.000	0.000
147	B	294	PRO	0	0.018	0.013	43.749	0.077	0.077	0.000	0.000	0.000	0.000
148	B	295	VAL	0	0.012	-0.003	43.609	0.115	0.115	0.000	0.000	0.000	0.000
149	B	296	GLU	-1	-0.869	-0.922	40.157	-7.609	-7.609	0.000	0.000	0.000	0.000
150	B	297	VAL	0	-0.048	-0.025	44.855	0.073	0.073	0.000	0.000	0.000	0.000
151	B	298	TYR	0	0.020	0.036	48.167	0.146	0.146	0.000	0.000	0.000	0.000
152	B	299	GLU	-1	-0.912	-0.958	46.303	-6.387	-6.387	0.000	0.000	0.000	0.000
153	B	300	SER	0	-0.133	-0.069	47.783	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	301	LEU	0	-0.031	-0.013	49.746	0.072	0.072	0.000	0.000	0.000	0.000
155	B	302	PRO	0	0.008	0.000	53.477	-0.023	-0.023	0.000	0.000	0.000	0.000
156	B	303	GLU	-1	-0.926	-0.951	56.545	-5.407	-5.407	0.000	0.000	0.000	0.000
157	B	304	GLU	-1	-0.968	-0.996	57.648	-5.052	-5.052	0.000	0.000	0.000	0.000
158	B	305	LEU	0	-0.032	-0.011	56.643	0.008	0.008	0.000	0.000	0.000	0.000
159	B	306	GLN	0	-0.030	-0.016	56.920	-0.169	-0.169	0.000	0.000	0.000	0.000
160	B	307	LYS	1	0.727	0.804	55.604	5.400	5.400	0.000	0.000	0.000	0.000
161	B	308	CYS	-1	-0.786	-0.820	58.032	-5.164	-5.164	0.000	0.000	0.000	0.000
162	B	309	PHE	0	-0.031	-0.031	56.813	-0.013	-0.013	0.000	0.000	0.000	0.000
163	B	310	ASP	-1	-0.913	-0.948	62.979	-4.771	-4.771	0.000	0.000	0.000	0.000
164	B	311	VAL	0	-0.020	-0.009	66.751	0.011	0.011	0.000	0.000	0.000	0.000
165	B	312	LYS	1	0.906	0.936	69.750	4.359	4.359	0.000	0.000	0.000	0.000
166	B	313	ASP	-1	-0.754	-0.867	67.127	-4.788	-4.788	0.000	0.000	0.000	0.000
167	B	314	VAL	0	-0.062	-0.038	68.045	0.079	0.079	0.000	0.000	0.000	0.000
168	B	315	GLN	0	-0.017	0.001	63.282	-0.073	-0.073	0.000	0.000	0.000	0.000
169	B	316	MET	0	0.025	0.001	60.195	-0.068	-0.068	0.000	0.000	0.000	0.000
170	B	317	LEU	0	-0.019	-0.017	64.565	0.014	0.014	0.000	0.000	0.000	0.000
171	B	318	GLN	0	-0.054	-0.026	65.392	0.081	0.081	0.000	0.000	0.000	0.000
172	B	319	ASP	-1	-0.800	-0.907	61.407	-5.156	-5.156	0.000	0.000	0.000	0.000
173	B	320	ALA	0	-0.080	-0.035	64.164	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	321	ILE	0	-0.030	-0.022	66.554	0.040	0.040	0.000	0.000	0.000	0.000
175	B	322	SER	0	0.029	0.037	63.631	0.046	0.046	0.000	0.000	0.000	0.000
176	B	323	LYS	1	0.809	0.910	62.426	4.914	4.914	0.000	0.000	0.000	0.000
177	B	324	MET	0	-0.016	-0.021	65.264	0.105	0.105	0.000	0.000	0.000	0.000
178	B	325	ASP	-1	-0.840	-0.926	60.992	-5.152	-5.152	0.000	0.000	0.000	0.000
179	B	326	PRO	0	-0.042	-0.009	61.354	0.028	0.028	0.000	0.000	0.000	0.000
180	B	327	THR	0	-0.043	-0.039	59.622	0.009	0.009	0.000	0.000	0.000	0.000
181	B	328	ASP	-1	-0.873	-0.940	56.629	-5.546	-5.546	0.000	0.000	0.000	0.000
182	B	329	ALA	0	0.069	0.058	57.164	-0.094	-0.094	0.000	0.000	0.000	0.000
183	B	330	LYS	1	0.932	0.959	54.756	5.592	5.592	0.000	0.000	0.000	0.000
184	B	331	TYR	0	-0.062	-0.029	49.194	-0.127	-0.127	0.000	0.000	0.000	0.000
185	B	332	HIS	0	0.096	0.029	53.231	-0.170	-0.170	0.000	0.000	0.000	0.000
186	B	333	MET	0	0.052	0.031	54.112	-0.080	-0.080	0.000	0.000	0.000	0.000
187	B	334	GLN	0	-0.108	-0.060	51.919	0.088	0.088	0.000	0.000	0.000	0.000
188	B	335	ARG	1	0.930	0.959	46.160	6.422	6.422	0.000	0.000	0.000	0.000
189	B	336	CYS	0	0.009	0.021	50.408	-0.105	-0.105	0.000	0.000	0.000	0.000
190	B	337	ILE	0	-0.017	0.002	52.566	-0.017	-0.017	0.000	0.000	0.000	0.000
191	B	338	ASP	-1	-0.860	-0.928	48.153	-6.298	-6.298	0.000	0.000	0.000	0.000
192	B	339	SER	0	-0.021	-0.043	47.454	-0.132	-0.132	0.000	0.000	0.000	0.000
193	B	340	GLY	0	-0.017	-0.015	48.461	-0.058	-0.058	0.000	0.000	0.000	0.000
194	B	341	LEU	0	-0.057	-0.008	50.145	0.073	0.073	0.000	0.000	0.000	0.000
195	B	342	TRP	0	0.023	0.007	52.810	0.119	0.119	0.000	0.000	0.000	0.000
196	B	343	VAL	0	0.006	-0.002	54.676	-0.084	-0.084	0.000	0.000	0.000	0.000
197	B	344	PRO	0	0.005	-0.001	56.438	0.097	0.097	0.000	0.000	0.000	0.000
198	B	345	ASN	0	-0.023	-0.003	59.448	-0.050	-0.050	0.000	0.000	0.000	0.000
199	B	346	SER	0	-0.100	-0.062	61.967	0.101	0.101	0.000	0.000	0.000	0.000
200	B	347	LYS	0	0.058	0.054	55.674	0.405	0.405	0.000	0.000	0.000	0.000

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