FMO DATABASE

FMODB ID: 3J12L

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	OptH
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	-1927646.620181
FMO2-HF: Nuclear repulsion	1845301.191653
FMO2-HF: Total energy	-82345.428529
FMO2-MP2: Total energy	-82578.542002

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.
-12.552	-8.443	0.957	-2.008	-3.056	-0.004

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 : 0.043 / q_NPA : 0.012

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	0.063	0.025	3.875	-3.026	-1.023	-0.008	-0.947	-1.047	0.001
4	B	151	PHE	0	-0.005	-0.005	3.582	-2.943	-2.117	0.028	-0.233	-0.621	0.001
5	B	152	VAL	0	0.054	0.014	4.415	-1.887	-1.704	-0.001	-0.020	-0.162	0.000
6	B	153	GLU	-1	-0.906	-0.956	6.474	3.076	3.076	0.000	0.000	0.000	0.000
7	B	154	LYS	1	0.888	0.973	8.687	-3.124	-3.124	0.000	0.000	0.000	0.000
8	B	155	TYR	0	-0.001	-0.013	8.214	-0.343	-0.343	0.000	0.000	0.000	0.000
9	B	156	GLU	-1	-0.854	-0.913	10.578	0.652	0.652	0.000	0.000	0.000	0.000
10	B	157	LYS	1	0.949	0.960	11.369	-1.028	-1.028	0.000	0.000	0.000	0.000
11	B	158	GLN	0	0.064	0.040	13.081	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	159	ILE	0	0.021	0.010	7.976	-0.118	-0.118	0.000	0.000	0.000	0.000
13	B	160	LYS	1	0.928	0.973	12.421	-0.661	-0.661	0.000	0.000	0.000	0.000
14	B	161	HIS	0	-0.057	-0.020	15.003	-0.094	-0.094	0.000	0.000	0.000	0.000
15	B	162	PHE	0	0.027	0.007	14.594	-0.037	-0.037	0.000	0.000	0.000	0.000
16	B	163	GLY	0	0.026	0.004	15.782	-0.070	-0.070	0.000	0.000	0.000	0.000
17	B	164	MET	0	-0.011	-0.011	16.796	-0.050	-0.050	0.000	0.000	0.000	0.000
18	B	165	LEU	0	-0.051	0.018	19.821	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	166	ARG	1	0.988	0.989	21.871	-0.033	-0.033	0.000	0.000	0.000	0.000
20	B	167	ARG	1	0.938	0.974	24.015	-0.118	-0.118	0.000	0.000	0.000	0.000
21	B	168	TRP	0	0.082	0.031	23.138	0.026	0.026	0.000	0.000	0.000	0.000
22	B	169	ASP	-1	-0.893	-0.951	24.593	0.102	0.102	0.000	0.000	0.000	0.000
23	B	170	ASP	-1	-0.897	-0.959	24.608	0.184	0.184	0.000	0.000	0.000	0.000
24	B	171	SER	0	0.013	0.024	20.454	0.036	0.036	0.000	0.000	0.000	0.000
25	B	172	GLN	0	0.013	-0.004	20.246	0.014	0.014	0.000	0.000	0.000	0.000
26	B	173	LYS	1	0.915	0.965	21.436	-0.266	-0.266	0.000	0.000	0.000	0.000
27	B	174	TYR	0	0.054	0.022	16.054	0.054	0.054	0.000	0.000	0.000	0.000
28	B	175	LEU	0	0.038	0.023	15.204	0.068	0.068	0.000	0.000	0.000	0.000
29	B	176	SER	0	-0.069	-0.044	17.654	0.040	0.040	0.000	0.000	0.000	0.000
30	B	177	ASP	-1	-0.919	-0.953	19.884	0.395	0.395	0.000	0.000	0.000	0.000
31	B	178	ASN	0	-0.085	-0.056	15.299	0.164	0.164	0.000	0.000	0.000	0.000
32	B	179	VAL	0	-0.003	0.018	14.863	0.040	0.040	0.000	0.000	0.000	0.000
33	B	180	HIS	0	-0.030	-0.022	10.473	-0.130	-0.130	0.000	0.000	0.000	0.000
34	B	181	LEU	0	-0.016	-0.015	9.965	0.159	0.159	0.000	0.000	0.000	0.000
35	B	182	VAL	0	-0.026	0.025	10.748	-0.135	-0.135	0.000	0.000	0.000	0.000
36	B	183	CYS	0	-0.052	-0.036	6.342	0.103	0.103	0.000	0.000	0.000	0.000
37	B	184	GLU	-1	-0.839	-0.924	6.967	-2.403	-2.403	0.000	0.000	0.000	0.000
38	B	185	GLU	-1	-0.893	-0.940	2.583	-2.475	-1.396	0.939	-0.805	-1.212	-0.006
39	B	186	THR	0	-0.044	-0.056	5.071	0.056	0.074	-0.001	-0.003	-0.014	0.000
40	B	187	ALA	0	0.030	0.029	8.142	-0.028	-0.028	0.000	0.000	0.000	0.000
41	B	188	ASN	0	-0.013	-0.028	5.262	0.501	0.501	0.000	0.000	0.000	0.000
42	B	189	TYR	0	0.037	0.015	6.755	0.091	0.091	0.000	0.000	0.000	0.000
43	B	190	LEU	0	-0.030	-0.015	8.397	0.113	0.113	0.000	0.000	0.000	0.000
44	B	191	VAL	0	0.018	0.012	11.369	0.025	0.025	0.000	0.000	0.000	0.000
45	B	192	ILE	0	-0.062	-0.028	9.179	0.016	0.016	0.000	0.000	0.000	0.000
46	B	193	TRP	0	0.042	0.015	12.149	0.109	0.109	0.000	0.000	0.000	0.000
47	B	194	CYS	0	-0.037	-0.011	14.023	0.038	0.038	0.000	0.000	0.000	0.000
48	B	195	ILE	0	0.000	-0.004	14.167	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	196	ASP	-1	-0.846	-0.920	14.497	0.049	0.049	0.000	0.000	0.000	0.000
50	B	197	LEU	0	-0.036	-0.018	17.552	0.026	0.026	0.000	0.000	0.000	0.000
51	B	198	GLU	-1	-0.848	-0.937	20.075	-0.087	-0.087	0.000	0.000	0.000	0.000
52	B	199	VAL	0	-0.061	-0.040	19.485	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	200	GLU	-1	-1.028	-1.019	19.699	0.180	0.180	0.000	0.000	0.000	0.000
54	B	201	GLU	-1	-0.888	-0.930	23.355	0.019	0.019	0.000	0.000	0.000	0.000
55	B	202	LYS	1	0.847	0.925	22.337	-0.152	-0.152	0.000	0.000	0.000	0.000
56	B	203	CYS	0	0.060	0.034	23.439	0.003	0.003	0.000	0.000	0.000	0.000
57	B	204	ALA	0	0.018	0.011	25.012	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	205	LEU	0	-0.030	-0.025	20.965	0.003	0.003	0.000	0.000	0.000	0.000
59	B	206	MET	0	0.027	0.030	19.654	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	207	GLU	-1	-0.844	-0.920	20.781	-0.094	-0.094	0.000	0.000	0.000	0.000
61	B	208	GLN	0	-0.086	-0.042	21.870	-0.034	-0.034	0.000	0.000	0.000	0.000
62	B	209	VAL	0	-0.007	-0.018	15.961	0.006	0.006	0.000	0.000	0.000	0.000
63	B	210	ALA	0	0.052	0.015	17.758	-0.029	-0.029	0.000	0.000	0.000	0.000
64	B	211	HIS	0	-0.050	-0.015	18.995	-0.042	-0.042	0.000	0.000	0.000	0.000
65	B	212	GLN	0	-0.039	-0.027	17.327	-0.050	-0.050	0.000	0.000	0.000	0.000
66	B	213	THR	0	-0.061	-0.041	13.744	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	214	ILE	0	0.070	0.044	15.718	-0.056	-0.056	0.000	0.000	0.000	0.000
68	B	215	VAL	0	0.003	0.016	18.142	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	216	MET	0	-0.039	-0.007	11.916	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	217	GLN	0	-0.022	-0.029	13.344	0.008	0.008	0.000	0.000	0.000	0.000
71	B	218	PHE	0	0.056	0.022	15.409	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	219	ILE	0	-0.071	-0.023	16.123	0.022	0.022	0.000	0.000	0.000	0.000
73	B	220	LEU	0	-0.045	-0.024	11.107	-0.015	-0.015	0.000	0.000	0.000	0.000
74	B	221	GLU	-1	-0.900	-0.954	15.190	-0.522	-0.522	0.000	0.000	0.000	0.000
75	B	222	LEU	0	0.010	0.011	18.035	0.004	0.004	0.000	0.000	0.000	0.000
76	B	223	ALA	0	-0.042	-0.031	16.403	0.020	0.020	0.000	0.000	0.000	0.000
77	B	224	LYS	1	0.965	0.975	12.684	1.068	1.068	0.000	0.000	0.000	0.000
78	B	225	SER	0	-0.048	-0.006	18.457	0.005	0.005	0.000	0.000	0.000	0.000
79	B	226	LEU	0	-0.054	-0.035	21.799	0.010	0.010	0.000	0.000	0.000	0.000
80	B	227	LYS	1	0.890	0.952	20.629	0.315	0.315	0.000	0.000	0.000	0.000
81	B	228	VAL	0	-0.014	0.003	19.373	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	229	ASP	-1	-0.814	-0.917	13.714	0.057	0.057	0.000	0.000	0.000	0.000
83	B	230	PRO	0	0.077	0.018	12.615	0.042	0.042	0.000	0.000	0.000	0.000
84	B	231	ARG	1	0.927	0.972	8.414	-0.701	-0.701	0.000	0.000	0.000	0.000
85	B	232	ALA	0	-0.032	-0.015	15.830	0.041	0.041	0.000	0.000	0.000	0.000
86	B	233	CYS	0	-0.023	-0.016	18.838	-0.024	-0.024	0.000	0.000	0.000	0.000
87	B	234	PHE	0	0.034	0.022	17.576	-0.016	-0.016	0.000	0.000	0.000	0.000
88	B	235	ARG	1	0.945	0.975	19.685	-0.213	-0.213	0.000	0.000	0.000	0.000
89	B	236	GLN	0	-0.029	-0.025	23.023	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	237	PHE	0	0.054	0.041	21.418	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	238	PHE	0	0.026	0.005	19.849	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	239	THR	0	-0.056	-0.018	24.820	0.002	0.002	0.000	0.000	0.000	0.000
93	B	240	LYS	1	0.964	0.976	26.707	0.101	0.101	0.000	0.000	0.000	0.000
94	B	241	ILE	0	-0.001	0.006	24.680	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	242	LYS	1	0.876	0.939	27.571	-0.058	-0.058	0.000	0.000	0.000	0.000
96	B	243	THR	0	-0.079	-0.034	30.113	0.004	0.004	0.000	0.000	0.000	0.000
97	B	244	ALA	0	-0.001	0.019	29.620	-0.007	-0.007	0.000	0.000	0.000	0.000
98	B	245	ASP	-1	-0.899	-0.944	31.725	-0.085	-0.085	0.000	0.000	0.000	0.000
99	B	246	ARG	1	0.943	0.953	33.010	0.078	0.078	0.000	0.000	0.000	0.000
100	B	247	GLN	0	0.051	0.025	33.713	0.000	0.000	0.000	0.000	0.000	0.000
101	B	248	TYR	0	0.017	0.014	24.916	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	249	MET	0	-0.022	-0.008	27.792	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	250	GLU	-1	-0.915	-0.964	29.707	-0.110	-0.110	0.000	0.000	0.000	0.000
104	B	251	GLY	0	0.047	0.044	28.962	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	252	PHE	0	-0.006	-0.021	22.722	-0.017	-0.017	0.000	0.000	0.000	0.000
106	B	253	ASN	0	-0.040	-0.045	25.379	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	254	ASP	-1	-0.889	-0.917	27.219	-0.182	-0.182	0.000	0.000	0.000	0.000
108	B	255	GLU	-1	-0.936	-0.978	22.621	-0.354	-0.354	0.000	0.000	0.000	0.000
109	B	256	LEU	0	-0.060	-0.022	21.853	-0.021	-0.021	0.000	0.000	0.000	0.000
110	B	257	GLU	-1	-0.870	-0.954	23.226	-0.145	-0.145	0.000	0.000	0.000	0.000
111	B	258	ALA	0	0.024	0.011	23.905	-0.012	-0.012	0.000	0.000	0.000	0.000
112	B	259	PHE	0	-0.085	-0.051	15.590	-0.037	-0.037	0.000	0.000	0.000	0.000
113	B	260	LYS	1	0.872	0.917	20.464	0.094	0.094	0.000	0.000	0.000	0.000
114	B	261	GLU	-1	-0.875	-0.903	22.531	-0.193	-0.193	0.000	0.000	0.000	0.000
115	B	262	ARG	1	0.938	0.968	18.215	0.473	0.473	0.000	0.000	0.000	0.000
116	B	263	VAL	0	-0.053	-0.012	17.513	-0.027	-0.027	0.000	0.000	0.000	0.000
117	B	264	ARG	1	0.935	0.952	19.778	0.152	0.152	0.000	0.000	0.000	0.000
118	B	265	GLY	0	-0.005	0.006	22.853	0.012	0.012	0.000	0.000	0.000	0.000
119	B	266	ARG	1	0.917	0.936	12.652	0.743	0.743	0.000	0.000	0.000	0.000
120	B	267	ALA	0	0.038	0.030	19.687	0.001	0.001	0.000	0.000	0.000	0.000
121	B	268	LYS	1	0.939	0.954	20.959	0.234	0.234	0.000	0.000	0.000	0.000
122	B	269	LEU	0	-0.022	-0.001	19.988	0.005	0.005	0.000	0.000	0.000	0.000
123	B	270	ARG	1	0.776	0.892	15.375	0.141	0.141	0.000	0.000	0.000	0.000
124	B	271	ILE	0	0.043	0.018	21.153	0.020	0.020	0.000	0.000	0.000	0.000
125	B	272	GLU	-1	-0.846	-0.930	24.643	-0.199	-0.199	0.000	0.000	0.000	0.000
126	B	273	LYS	1	0.913	0.963	18.517	0.200	0.200	0.000	0.000	0.000	0.000
127	B	274	ALA	0	0.040	0.024	24.346	0.012	0.012	0.000	0.000	0.000	0.000
128	B	275	MET	0	0.003	-0.004	25.779	0.011	0.011	0.000	0.000	0.000	0.000
129	B	276	LYS	1	0.953	0.991	26.933	0.195	0.195	0.000	0.000	0.000	0.000
130	B	277	GLU	-1	-0.956	-0.989	23.903	-0.085	-0.085	0.000	0.000	0.000	0.000
131	B	278	TYR	0	-0.009	-0.005	28.575	0.009	0.009	0.000	0.000	0.000	0.000
132	B	279	GLU	-1	-0.927	-0.974	31.217	-0.083	-0.083	0.000	0.000	0.000	0.000
133	B	280	GLU	-1	-0.951	-0.971	30.644	-0.083	-0.083	0.000	0.000	0.000	0.000
134	B	281	GLU	-1	-0.906	-0.968	31.580	0.000	0.000	0.000	0.000	0.000	0.000
135	B	282	GLU	-1	-0.909	-0.956	34.217	-0.015	-0.015	0.000	0.000	0.000	0.000
136	B	283	ARG	1	0.870	0.954	35.951	0.089	0.089	0.000	0.000	0.000	0.000
137	B	284	LYS	1	0.856	0.920	33.377	0.030	0.030	0.000	0.000	0.000	0.000
138	B	285	LYS	1	0.870	0.937	37.601	0.011	0.011	0.000	0.000	0.000	0.000
139	B	286	ARG	1	0.823	0.893	39.377	0.068	0.068	0.000	0.000	0.000	0.000
140	B	287	LEU	0	-0.091	-0.023	38.957	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	288	GLY	0	0.038	0.017	42.966	0.006	0.006	0.000	0.000	0.000	0.000
142	B	289	PRO	0	-0.068	-0.041	45.303	0.001	0.001	0.000	0.000	0.000	0.000
143	B	290	GLY	0	-0.016	-0.001	47.001	0.002	0.002	0.000	0.000	0.000	0.000
144	B	291	GLY	0	-0.058	-0.026	42.936	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	292	LEU	0	-0.028	0.000	42.361	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	293	ASP	-1	-0.720	-0.826	41.411	-0.061	-0.061	0.000	0.000	0.000	0.000
147	B	294	PRO	0	0.024	0.008	43.857	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	295	VAL	0	0.018	-0.001	43.634	0.000	0.000	0.000	0.000	0.000	0.000
149	B	296	GLU	-1	-0.886	-0.969	40.395	-0.097	-0.097	0.000	0.000	0.000	0.000
150	B	297	VAL	0	-0.064	-0.027	45.101	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	298	TYR	0	0.021	0.018	48.253	0.002	0.002	0.000	0.000	0.000	0.000
152	B	299	GLU	-1	-0.924	-0.961	46.258	-0.075	-0.075	0.000	0.000	0.000	0.000
153	B	300	SER	0	-0.143	-0.059	47.917	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	301	LEU	0	-0.056	-0.027	49.739	0.000	0.000	0.000	0.000	0.000	0.000
155	B	302	PRO	0	-0.003	0.000	53.364	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	303	GLU	-1	-0.920	-0.958	56.429	-0.063	-0.063	0.000	0.000	0.000	0.000
157	B	304	GLU	-1	-0.925	-0.973	57.616	-0.050	-0.050	0.000	0.000	0.000	0.000
158	B	305	LEU	0	-0.031	-0.010	56.641	0.003	0.003	0.000	0.000	0.000	0.000
159	B	306	GLN	0	0.005	-0.026	57.101	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	307	LYS	1	0.923	0.982	55.604	0.051	0.051	0.000	0.000	0.000	0.000
161	B	308	CYS	0	-0.059	-0.009	57.548	0.004	0.004	0.000	0.000	0.000	0.000
162	B	316	MET	0	0.044	0.013	63.284	0.000	0.000	0.000	0.000	0.000	0.000
163	B	317	LEU	0	0.010	-0.008	64.647	0.000	0.000	0.000	0.000	0.000	0.000
164	B	318	GLN	0	-0.011	-0.005	66.076	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	319	ASP	-1	-0.867	-0.960	61.401	-0.041	-0.041	0.000	0.000	0.000	0.000
166	B	320	ALA	0	-0.041	0.003	64.181	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	321	ILE	0	0.004	-0.005	66.237	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	322	SER	0	0.021	0.018	63.803	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	323	LYS	1	0.825	0.932	62.512	0.040	0.040	0.000	0.000	0.000	0.000
170	B	324	MET	0	-0.006	-0.018	65.395	0.001	0.001	0.000	0.000	0.000	0.000
171	B	325	ASP	-1	-0.826	-0.925	61.257	-0.053	-0.053	0.000	0.000	0.000	0.000
172	B	326	PRO	0	-0.041	-0.004	61.431	0.002	0.002	0.000	0.000	0.000	0.000
173	B	327	THR	0	-0.039	-0.021	59.999	0.002	0.002	0.000	0.000	0.000	0.000
174	B	328	ASP	-1	-0.850	-0.940	56.951	-0.069	-0.069	0.000	0.000	0.000	0.000
175	B	329	ALA	0	0.045	0.040	57.491	0.000	0.000	0.000	0.000	0.000	0.000
176	B	330	LYS	1	0.938	0.958	54.712	0.058	0.058	0.000	0.000	0.000	0.000
177	B	331	TYR	0	-0.061	-0.029	49.814	0.000	0.000	0.000	0.000	0.000	0.000
178	B	332	HIS	0	0.115	0.050	53.203	0.000	0.000	0.000	0.000	0.000	0.000
179	B	333	MET	0	0.009	0.008	54.146	0.002	0.002	0.000	0.000	0.000	0.000
180	B	334	GLN	0	-0.086	-0.059	51.933	0.003	0.003	0.000	0.000	0.000	0.000
181	B	335	ARG	1	0.936	0.962	46.300	0.078	0.078	0.000	0.000	0.000	0.000
182	B	336	CYS	0	0.019	0.020	50.346	0.000	0.000	0.000	0.000	0.000	0.000
183	B	337	ILE	0	-0.066	-0.035	52.463	0.004	0.004	0.000	0.000	0.000	0.000
184	B	338	ASP	-1	-0.839	-0.913	48.034	-0.043	-0.043	0.000	0.000	0.000	0.000
185	B	339	SER	0	-0.019	-0.021	47.355	0.001	0.001	0.000	0.000	0.000	0.000
186	B	340	GLY	0	-0.007	-0.009	48.346	0.002	0.002	0.000	0.000	0.000	0.000
187	B	341	LEU	0	-0.054	-0.004	50.237	0.003	0.003	0.000	0.000	0.000	0.000
188	B	342	TRP	0	0.002	-0.001	52.711	0.002	0.002	0.000	0.000	0.000	0.000
189	B	343	VAL	0	0.015	0.004	54.422	0.000	0.000	0.000	0.000	0.000	0.000
190	B	344	PRO	0	-0.033	-0.015	56.066	0.001	0.001	0.000	0.000	0.000	0.000
191	B	345	ASN	0	0.027	0.011	59.358	0.002	0.002	0.000	0.000	0.000	0.000
192	B	346	SER	0	-0.038	-0.023	61.902	0.003	0.003	0.000	0.000	0.000	0.000
193	B	347	LYS	1	0.965	1.003	54.882	0.022	0.022	0.000	0.000	0.000	0.000

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