FMO DATABASE

FMODB ID: LNK59

Calculation Name: 1US7-B-Xray372

Preferred Name: Hsp90 co-chaperone Cdc37

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1930823.352607
FMO2-HF: Nuclear repulsion	1848475.228002
FMO2-HF: Total energy	-82348.124605
FMO2-MP2: Total energy	-82581.135951

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(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.
-12.108	-7.895	0.401	-1.761	-2.854	0

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 : 0.035 / q_NPA : 0.008

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	0.076	0.039	3.875	-3.131	-1.037	-0.001	-0.987	-1.107	0.002
4	B	151	PHE	0	-0.025	-0.016	3.461	-3.180	-2.294	0.041	-0.260	-0.667	0.001
5	B	152	VAL	0	0.056	0.020	4.218	-1.922	-1.725	-0.001	-0.024	-0.172	0.000
6	B	153	GLU	-1	-0.894	-0.956	6.456	3.307	3.307	0.000	0.000	0.000	0.000
7	B	154	LYS	1	0.865	0.955	8.689	-2.856	-2.856	0.000	0.000	0.000	0.000
8	B	155	TYR	0	0.036	0.011	8.219	-0.355	-0.355	0.000	0.000	0.000	0.000
9	B	156	GLU	-1	-0.753	-0.847	10.585	0.646	0.646	0.000	0.000	0.000	0.000
10	B	157	LYS	1	0.880	0.923	11.353	-1.124	-1.124	0.000	0.000	0.000	0.000
11	B	158	GLN	0	0.050	0.033	13.080	0.011	0.011	0.000	0.000	0.000	0.000
12	B	159	ILE	0	0.001	0.000	8.089	-0.121	-0.121	0.000	0.000	0.000	0.000
13	B	160	LYS	1	0.890	0.948	12.408	-0.799	-0.799	0.000	0.000	0.000	0.000
14	B	161	HIS	0	-0.050	-0.020	14.996	-0.102	-0.102	0.000	0.000	0.000	0.000
15	B	162	PHE	0	0.028	0.004	14.657	-0.045	-0.045	0.000	0.000	0.000	0.000
16	B	163	GLY	0	0.023	-0.003	15.776	-0.069	-0.069	0.000	0.000	0.000	0.000
17	B	164	MET	0	-0.028	-0.014	16.794	-0.050	-0.050	0.000	0.000	0.000	0.000
18	B	165	LEU	0	-0.057	0.007	19.846	-0.023	-0.023	0.000	0.000	0.000	0.000
19	B	166	ARG	1	0.957	0.962	21.868	-0.060	-0.060	0.000	0.000	0.000	0.000
20	B	167	ARG	1	0.948	0.984	24.011	-0.141	-0.141	0.000	0.000	0.000	0.000
21	B	168	TRP	0	0.074	0.032	23.233	0.026	0.026	0.000	0.000	0.000	0.000
22	B	169	ASP	-1	-0.848	-0.907	24.579	0.109	0.109	0.000	0.000	0.000	0.000
23	B	170	ASP	-1	-0.874	-0.940	24.469	0.195	0.195	0.000	0.000	0.000	0.000
24	B	171	SER	0	-0.013	-0.002	20.395	0.035	0.035	0.000	0.000	0.000	0.000
25	B	172	GLN	0	0.014	0.000	20.228	0.022	0.022	0.000	0.000	0.000	0.000
26	B	173	LYS	1	0.846	0.915	21.414	-0.280	-0.280	0.000	0.000	0.000	0.000
27	B	174	TYR	0	0.066	0.021	16.193	0.058	0.058	0.000	0.000	0.000	0.000
28	B	175	LEU	0	0.039	0.019	14.994	0.065	0.065	0.000	0.000	0.000	0.000
29	B	176	SER	0	-0.076	-0.045	17.741	0.031	0.031	0.000	0.000	0.000	0.000
30	B	177	ASP	-1	-0.875	-0.912	20.073	0.378	0.378	0.000	0.000	0.000	0.000
31	B	178	ASN	0	-0.047	-0.028	15.232	0.153	0.153	0.000	0.000	0.000	0.000
32	B	179	VAL	0	0.029	0.025	14.936	0.043	0.043	0.000	0.000	0.000	0.000
33	B	180	HIS	0	-0.044	-0.028	10.693	-0.134	-0.134	0.000	0.000	0.000	0.000
34	B	181	LEU	0	-0.020	-0.019	10.155	0.180	0.180	0.000	0.000	0.000	0.000
35	B	182	VAL	0	-0.028	0.009	10.729	-0.115	-0.115	0.000	0.000	0.000	0.000
36	B	183	CYS	0	-0.057	-0.039	6.507	0.055	0.055	0.000	0.000	0.000	0.000
37	B	184	GLU	-1	-0.770	-0.894	6.999	-1.449	-1.449	0.000	0.000	0.000	0.000
38	B	185	GLU	-1	-0.894	-0.930	2.784	-2.458	-1.429	0.363	-0.487	-0.905	-0.003
39	B	186	THR	0	-0.006	-0.023	5.072	0.092	0.099	-0.001	-0.003	-0.003	0.000
40	B	187	ALA	0	0.014	0.021	8.138	-0.028	-0.028	0.000	0.000	0.000	0.000
41	B	188	ASN	0	-0.039	-0.039	6.288	0.045	0.045	0.000	0.000	0.000	0.000
42	B	189	TYR	0	0.049	0.023	6.767	0.095	0.095	0.000	0.000	0.000	0.000
43	B	190	LEU	0	-0.024	-0.011	8.414	0.090	0.090	0.000	0.000	0.000	0.000
44	B	191	VAL	0	0.026	0.022	11.384	0.016	0.016	0.000	0.000	0.000	0.000
45	B	192	ILE	0	-0.060	-0.028	8.997	0.011	0.011	0.000	0.000	0.000	0.000
46	B	193	TRP	0	0.046	0.012	12.113	0.085	0.085	0.000	0.000	0.000	0.000
47	B	194	CYS	0	-0.049	-0.025	14.041	0.021	0.021	0.000	0.000	0.000	0.000
48	B	195	ILE	0	-0.003	-0.005	13.994	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	196	ASP	-1	-0.833	-0.895	14.236	0.195	0.195	0.000	0.000	0.000	0.000
50	B	197	LEU	0	-0.026	-0.010	17.418	0.014	0.014	0.000	0.000	0.000	0.000
51	B	198	GLU	-1	-0.760	-0.889	20.028	-0.027	-0.027	0.000	0.000	0.000	0.000
52	B	199	VAL	0	-0.061	-0.039	19.672	-0.005	-0.005	0.000	0.000	0.000	0.000
53	B	200	GLU	-1	-0.949	-0.958	19.792	0.262	0.262	0.000	0.000	0.000	0.000
54	B	201	GLU	-1	-0.897	-0.936	23.237	0.058	0.058	0.000	0.000	0.000	0.000
55	B	202	LYS	1	0.761	0.868	22.441	-0.226	-0.226	0.000	0.000	0.000	0.000
56	B	203	CYS	0	0.048	0.012	23.456	0.003	0.003	0.000	0.000	0.000	0.000
57	B	204	ALA	0	-0.017	-0.002	25.030	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	205	LEU	0	-0.018	-0.017	20.905	0.002	0.002	0.000	0.000	0.000	0.000
59	B	206	MET	0	0.007	0.021	19.694	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	207	GLU	-1	-0.797	-0.898	20.796	-0.055	-0.055	0.000	0.000	0.000	0.000
61	B	208	GLN	0	-0.048	-0.008	21.933	-0.036	-0.036	0.000	0.000	0.000	0.000
62	B	209	VAL	0	-0.011	-0.019	16.152	0.005	0.005	0.000	0.000	0.000	0.000
63	B	210	ALA	0	0.060	0.031	17.768	-0.025	-0.025	0.000	0.000	0.000	0.000
64	B	211	HIS	0	-0.025	-0.009	19.008	-0.045	-0.045	0.000	0.000	0.000	0.000
65	B	212	GLN	0	-0.014	-0.004	17.389	-0.054	-0.054	0.000	0.000	0.000	0.000
66	B	213	THR	0	-0.071	-0.051	13.579	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	214	ILE	0	0.072	0.044	15.729	-0.058	-0.058	0.000	0.000	0.000	0.000
68	B	215	VAL	0	-0.005	0.015	18.241	-0.018	-0.018	0.000	0.000	0.000	0.000
69	B	216	MET	0	-0.045	-0.008	11.953	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	217	GLN	0	-0.018	-0.027	12.964	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	218	PHE	0	0.055	0.020	15.419	-0.027	-0.027	0.000	0.000	0.000	0.000
72	B	219	ILE	0	-0.066	-0.022	15.890	0.012	0.012	0.000	0.000	0.000	0.000
73	B	220	LEU	0	-0.041	-0.021	11.064	-0.016	-0.016	0.000	0.000	0.000	0.000
74	B	221	GLU	-1	-0.897	-0.944	15.191	-0.507	-0.507	0.000	0.000	0.000	0.000
75	B	222	LEU	0	0.015	0.014	17.973	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	223	ALA	0	-0.053	-0.043	16.430	0.017	0.017	0.000	0.000	0.000	0.000
77	B	224	LYS	1	0.897	0.937	12.031	1.043	1.043	0.000	0.000	0.000	0.000
78	B	225	SER	0	-0.038	-0.005	18.344	0.007	0.007	0.000	0.000	0.000	0.000
79	B	226	LEU	0	-0.043	-0.032	21.810	0.008	0.008	0.000	0.000	0.000	0.000
80	B	227	LYS	1	0.856	0.937	20.583	0.342	0.342	0.000	0.000	0.000	0.000
81	B	228	VAL	0	-0.010	0.001	19.502	-0.018	-0.018	0.000	0.000	0.000	0.000
82	B	229	ASP	-1	-0.775	-0.887	13.760	-0.033	-0.033	0.000	0.000	0.000	0.000
83	B	230	PRO	0	0.085	0.017	12.807	0.050	0.050	0.000	0.000	0.000	0.000
84	B	231	ARG	1	0.899	0.948	9.010	-0.384	-0.384	0.000	0.000	0.000	0.000
85	B	232	ALA	0	-0.039	-0.021	15.948	0.043	0.043	0.000	0.000	0.000	0.000
86	B	233	CYS	0	-0.056	-0.010	18.940	-0.013	-0.013	0.000	0.000	0.000	0.000
87	B	234	PHE	0	0.052	0.021	17.676	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	235	ARG	1	0.948	0.982	19.742	-0.210	-0.210	0.000	0.000	0.000	0.000
89	B	236	GLN	0	0.000	0.001	23.084	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	237	PHE	0	0.059	0.035	21.391	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	238	PHE	0	0.030	0.008	19.775	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	239	THR	0	-0.053	-0.036	24.810	0.003	0.003	0.000	0.000	0.000	0.000
93	B	240	LYS	1	0.935	0.971	26.582	0.091	0.091	0.000	0.000	0.000	0.000
94	B	241	ILE	0	-0.017	0.000	25.040	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	242	LYS	1	0.810	0.879	27.568	-0.066	-0.066	0.000	0.000	0.000	0.000
96	B	243	THR	0	-0.040	-0.016	30.107	0.007	0.007	0.000	0.000	0.000	0.000
97	B	244	ALA	0	-0.030	0.006	29.586	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	245	ASP	-1	-0.900	-0.945	31.725	-0.073	-0.073	0.000	0.000	0.000	0.000
99	B	246	ARG	1	0.814	0.858	33.015	0.070	0.070	0.000	0.000	0.000	0.000
100	B	247	GLN	0	0.039	0.017	33.722	0.003	0.003	0.000	0.000	0.000	0.000
101	B	248	TYR	0	0.019	0.017	24.762	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	249	MET	0	-0.013	-0.007	27.225	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	250	GLU	-1	-0.777	-0.860	29.718	-0.085	-0.085	0.000	0.000	0.000	0.000
104	B	251	GLY	0	0.051	0.046	28.982	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	252	PHE	0	0.004	-0.017	22.675	-0.013	-0.013	0.000	0.000	0.000	0.000
106	B	253	ASN	0	-0.062	-0.060	25.395	0.000	0.000	0.000	0.000	0.000	0.000
107	B	254	ASP	-1	-0.883	-0.915	27.238	-0.148	-0.148	0.000	0.000	0.000	0.000
108	B	255	GLU	-1	-0.952	-0.983	22.676	-0.307	-0.307	0.000	0.000	0.000	0.000
109	B	256	LEU	0	-0.053	-0.021	21.722	-0.015	-0.015	0.000	0.000	0.000	0.000
110	B	257	GLU	-1	-0.804	-0.902	23.248	-0.090	-0.090	0.000	0.000	0.000	0.000
111	B	258	ALA	0	0.024	0.011	24.024	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	259	PHE	0	-0.096	-0.056	15.764	-0.027	-0.027	0.000	0.000	0.000	0.000
113	B	260	LYS	1	0.823	0.888	20.589	0.056	0.056	0.000	0.000	0.000	0.000
114	B	261	GLU	-1	-0.869	-0.906	22.595	-0.129	-0.129	0.000	0.000	0.000	0.000
115	B	262	ARG	1	0.934	0.972	18.615	0.380	0.380	0.000	0.000	0.000	0.000
116	B	263	VAL	0	-0.057	-0.019	17.456	-0.018	-0.018	0.000	0.000	0.000	0.000
117	B	264	ARG	1	0.874	0.915	19.715	0.093	0.093	0.000	0.000	0.000	0.000
118	B	265	GLY	0	-0.016	0.000	22.739	0.011	0.011	0.000	0.000	0.000	0.000
119	B	266	ARG	1	0.914	0.934	12.560	0.560	0.560	0.000	0.000	0.000	0.000
120	B	267	ALA	0	0.033	0.020	19.534	0.009	0.009	0.000	0.000	0.000	0.000
121	B	268	LYS	1	0.862	0.908	20.817	0.181	0.181	0.000	0.000	0.000	0.000
122	B	269	LEU	0	-0.017	-0.003	19.862	0.004	0.004	0.000	0.000	0.000	0.000
123	B	270	ARG	1	0.766	0.869	15.269	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	271	ILE	0	0.042	0.015	21.067	0.018	0.018	0.000	0.000	0.000	0.000
125	B	272	GLU	-1	-0.774	-0.880	24.554	-0.136	-0.136	0.000	0.000	0.000	0.000
126	B	273	LYS	1	0.756	0.873	20.507	0.035	0.035	0.000	0.000	0.000	0.000
127	B	274	ALA	0	0.026	0.012	24.278	0.008	0.008	0.000	0.000	0.000	0.000
128	B	275	MET	0	-0.004	-0.003	25.740	0.008	0.008	0.000	0.000	0.000	0.000
129	B	276	LYS	1	0.980	1.004	26.916	0.127	0.127	0.000	0.000	0.000	0.000
130	B	277	GLU	-1	-0.831	-0.911	24.014	-0.017	-0.017	0.000	0.000	0.000	0.000
131	B	278	TYR	0	-0.059	-0.037	28.571	0.006	0.006	0.000	0.000	0.000	0.000
132	B	279	GLU	-1	-0.912	-0.966	31.203	-0.048	-0.048	0.000	0.000	0.000	0.000
133	B	280	GLU	-1	-0.938	-0.977	30.975	-0.045	-0.045	0.000	0.000	0.000	0.000
134	B	281	GLU	-1	-0.828	-0.903	31.746	0.024	0.024	0.000	0.000	0.000	0.000
135	B	282	GLU	-1	-0.841	-0.889	34.236	0.016	0.016	0.000	0.000	0.000	0.000
136	B	283	ARG	1	0.803	0.903	36.179	0.057	0.057	0.000	0.000	0.000	0.000
137	B	284	LYS	1	0.801	0.870	32.755	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	285	LYS	1	0.802	0.886	37.342	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	286	ARG	1	0.836	0.907	39.019	0.038	0.038	0.000	0.000	0.000	0.000
140	B	287	LEU	0	-0.091	-0.026	38.849	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	288	GLY	0	0.046	0.023	43.005	0.005	0.005	0.000	0.000	0.000	0.000
142	B	289	PRO	0	-0.068	-0.037	45.362	0.001	0.001	0.000	0.000	0.000	0.000
143	B	290	GLY	0	-0.029	-0.012	47.078	0.002	0.002	0.000	0.000	0.000	0.000
144	B	291	GLY	0	-0.042	-0.019	42.998	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	292	LEU	0	-0.023	0.001	42.414	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	293	ASP	-1	-0.701	-0.838	41.285	-0.034	-0.034	0.000	0.000	0.000	0.000
147	B	294	PRO	0	0.025	0.014	43.880	-0.005	-0.005	0.000	0.000	0.000	0.000
148	B	295	VAL	0	0.004	-0.005	43.721	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	296	GLU	-1	-0.859	-0.922	40.450	-0.066	-0.066	0.000	0.000	0.000	0.000
150	B	297	VAL	0	-0.038	-0.023	45.103	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	298	TYR	0	0.009	0.016	48.266	0.001	0.001	0.000	0.000	0.000	0.000
152	B	299	GLU	-1	-0.910	-0.951	46.387	-0.055	-0.055	0.000	0.000	0.000	0.000
153	B	300	SER	0	-0.144	-0.063	47.879	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	301	LEU	0	-0.046	-0.018	49.739	0.000	0.000	0.000	0.000	0.000	0.000
155	B	302	PRO	0	-0.003	-0.003	53.367	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	303	GLU	-1	-0.931	-0.956	56.424	-0.048	-0.048	0.000	0.000	0.000	0.000
157	B	304	GLU	-1	-0.849	-0.945	57.596	-0.035	-0.035	0.000	0.000	0.000	0.000
158	B	305	LEU	0	-0.026	0.007	56.556	0.003	0.003	0.000	0.000	0.000	0.000
159	B	306	GLN	0	-0.038	-0.058	57.086	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	307	LYS	1	0.900	0.966	55.603	0.037	0.037	0.000	0.000	0.000	0.000
161	B	308	CYS	0	-0.079	-0.023	57.526	0.004	0.004	0.000	0.000	0.000	0.000
162	B	316	MET	0	0.026	-0.003	63.719	0.000	0.000	0.000	0.000	0.000	0.000
163	B	317	LEU	0	0.002	-0.008	64.658	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	318	GLN	0	-0.008	-0.004	66.151	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	319	ASP	-1	-0.819	-0.918	60.960	-0.028	-0.028	0.000	0.000	0.000	0.000
166	B	320	ALA	0	-0.017	0.003	64.191	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	321	ILE	0	-0.009	-0.007	66.261	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	322	SER	0	-0.013	0.010	63.831	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	323	LYS	1	0.763	0.889	61.973	0.032	0.032	0.000	0.000	0.000	0.000
170	B	324	MET	0	-0.014	-0.015	65.440	0.001	0.001	0.000	0.000	0.000	0.000
171	B	325	ASP	-1	-0.773	-0.899	61.313	-0.040	-0.040	0.000	0.000	0.000	0.000
172	B	326	PRO	0	-0.054	-0.017	61.809	0.001	0.001	0.000	0.000	0.000	0.000
173	B	327	THR	0	-0.025	-0.014	60.190	0.002	0.002	0.000	0.000	0.000	0.000
174	B	328	ASP	-1	-0.847	-0.937	57.327	-0.054	-0.054	0.000	0.000	0.000	0.000
175	B	329	ALA	0	0.045	0.044	57.528	0.000	0.000	0.000	0.000	0.000	0.000
176	B	330	LYS	1	0.943	0.956	55.418	0.042	0.042	0.000	0.000	0.000	0.000
177	B	331	TYR	0	-0.047	-0.020	49.801	0.001	0.001	0.000	0.000	0.000	0.000
178	B	332	HIS	0	0.104	0.041	53.378	0.000	0.000	0.000	0.000	0.000	0.000
179	B	333	MET	0	0.021	0.018	54.181	0.003	0.003	0.000	0.000	0.000	0.000
180	B	334	GLN	0	-0.086	-0.056	51.780	0.003	0.003	0.000	0.000	0.000	0.000
181	B	335	ARG	1	0.954	0.979	46.366	0.059	0.059	0.000	0.000	0.000	0.000
182	B	336	CYS	0	0.004	0.020	50.385	0.001	0.001	0.000	0.000	0.000	0.000
183	B	337	ILE	0	-0.067	-0.035	52.502	0.004	0.004	0.000	0.000	0.000	0.000
184	B	338	ASP	-1	-0.857	-0.923	48.120	-0.028	-0.028	0.000	0.000	0.000	0.000
185	B	339	SER	0	-0.013	-0.036	47.385	0.002	0.002	0.000	0.000	0.000	0.000
186	B	340	GLY	0	-0.015	-0.012	48.379	0.002	0.002	0.000	0.000	0.000	0.000
187	B	341	LEU	0	-0.053	-0.005	50.477	0.002	0.002	0.000	0.000	0.000	0.000
188	B	342	TRP	0	0.013	0.003	52.734	0.001	0.001	0.000	0.000	0.000	0.000
189	B	343	VAL	0	0.023	0.007	54.533	0.000	0.000	0.000	0.000	0.000	0.000
190	B	344	PRO	0	-0.038	-0.021	56.285	0.001	0.001	0.000	0.000	0.000	0.000
191	B	345	ASN	0	0.010	0.012	59.415	0.002	0.002	0.000	0.000	0.000	0.000
192	B	346	SER	0	-0.037	-0.028	61.957	0.002	0.002	0.000	0.000	0.000	0.000
193	B	347	LYS	1	0.966	1.007	54.756	0.010	0.010	0.000	0.000	0.000	0.000

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