FMO DATABASE

FMODB ID: 59MMZ

Calculation Name: 1US7-B-Xray307

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	197
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1942412.098403
FMO2-HF: Nuclear repulsion	1859724.95063
FMO2-HF: Total energy	-82687.147774
FMO2-MP2: Total energy	-82921.369102

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:147:ACE )

Summations of interaction energy for fragment #1(B:147:ACE )

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.
-2.538	-1.077	0.028	-0.529	-0.959	0

Interaction energy analysis for fragmet #1(B:147:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.021

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].
3	B	149	LYS	1	0.932	0.973	3.841	0.204	1.059	-0.005	-0.361	-0.488
4	B	150	THR	0	0.062	0.026	5.334	0.251	0.251	0.000	0.000	0.000
5	B	151	PHE	0	-0.019	-0.011	3.194	-0.018	0.252	0.029	-0.089	-0.210
6	B	152	VAL	0	0.060	0.018	5.136	0.051	0.085	0.000	-0.004	-0.030
7	B	153	GLU	-1	-0.903	-0.954	8.245	-0.016	-0.016	0.000	0.000	0.000
8	B	154	LYS	1	0.886	0.973	8.505	-0.522	-0.522	0.000	0.000	0.000
9	B	155	TYR	0	0.000	-0.013	7.361	0.081	0.081	0.000	0.000	0.000
10	B	156	GLU	-1	-0.852	-0.913	11.083	-0.167	-0.167	0.000	0.000	0.000
11	B	157	LYS	1	0.951	0.961	12.957	0.046	0.046	0.000	0.000	0.000
12	B	158	GLN	0	0.065	0.040	13.354	0.004	0.004	0.000	0.000	0.000
13	B	159	ILE	0	0.018	0.009	9.461	-0.007	-0.007	0.000	0.000	0.000
14	B	160	LYS	1	0.929	0.973	14.053	0.170	0.170	0.000	0.000	0.000
15	B	161	HIS	0	-0.054	-0.019	17.179	0.011	0.011	0.000	0.000	0.000
16	B	162	PHE	0	0.025	0.006	16.283	0.010	0.010	0.000	0.000	0.000
17	B	163	GLY	0	0.026	0.004	17.789	-0.001	-0.001	0.000	0.000	0.000
18	B	164	MET	0	-0.009	-0.010	19.117	0.009	0.009	0.000	0.000	0.000
19	B	165	LEU	0	-0.055	0.016	20.922	0.014	0.014	0.000	0.000	0.000
20	B	166	ARG	1	0.990	0.988	23.692	0.080	0.080	0.000	0.000	0.000
21	B	167	ARG	1	0.938	0.974	25.856	0.040	0.040	0.000	0.000	0.000
22	B	168	TRP	0	0.085	0.032	24.806	-0.001	-0.001	0.000	0.000	0.000
23	B	169	ASP	-1	-0.896	-0.951	25.308	-0.032	-0.032	0.000	0.000	0.000
24	B	170	ASP	-1	-0.897	-0.959	25.411	-0.032	-0.032	0.000	0.000	0.000
25	B	171	SER	0	0.011	0.024	21.486	-0.003	-0.003	0.000	0.000	0.000
26	B	172	GLN	0	0.014	-0.004	20.711	-0.002	-0.002	0.000	0.000	0.000
27	B	173	LYS	1	0.916	0.966	21.270	0.000	0.000	0.000	0.000	0.000
28	B	174	TYR	0	0.055	0.022	16.667	0.011	0.011	0.000	0.000	0.000
29	B	175	LEU	0	0.034	0.022	15.413	0.009	0.009	0.000	0.000	0.000
30	B	176	SER	0	-0.066	-0.043	17.003	0.021	0.021	0.000	0.000	0.000
31	B	177	ASP	-1	-0.918	-0.952	18.926	0.038	0.038	0.000	0.000	0.000
32	B	178	ASN	0	-0.091	-0.059	14.548	0.035	0.035	0.000	0.000	0.000
33	B	179	VAL	0	0.000	0.019	14.187	-0.020	-0.020	0.000	0.000	0.000
34	B	180	HIS	0	-0.030	-0.022	9.289	0.008	0.008	0.000	0.000	0.000
35	B	181	LEU	0	-0.019	-0.017	9.348	-0.059	-0.059	0.000	0.000	0.000
36	B	182	VAL	0	-0.023	0.027	11.261	-0.104	-0.104	0.000	0.000	0.000
37	B	183	CYS	0	-0.056	-0.039	6.561	0.141	0.141	0.000	0.000	0.000
38	B	184	GLU	-1	-0.837	-0.923	7.880	-0.952	-0.952	0.000	0.000	0.000
39	B	185	GLU	-1	-0.884	-0.933	3.967	-2.813	-2.511	0.004	-0.075	-0.231
40	B	186	THR	0	-0.052	-0.060	7.476	0.168	0.168	0.000	0.000	0.000
41	B	187	ALA	0	0.028	0.028	10.336	0.059	0.059	0.000	0.000	0.000
42	B	188	ASN	0	-0.008	-0.026	8.989	0.226	0.226	0.000	0.000	0.000
43	B	189	TYR	0	0.034	0.013	10.220	0.097	0.097	0.000	0.000	0.000
44	B	190	LEU	0	-0.029	-0.015	12.095	0.097	0.097	0.000	0.000	0.000
45	B	191	VAL	0	0.020	0.014	14.965	0.048	0.048	0.000	0.000	0.000
46	B	192	ILE	0	-0.065	-0.029	13.844	0.042	0.042	0.000	0.000	0.000
47	B	193	TRP	0	0.045	0.016	15.993	0.049	0.049	0.000	0.000	0.000
48	B	194	CYS	0	-0.042	-0.012	17.790	0.043	0.043	0.000	0.000	0.000
49	B	195	ILE	0	0.006	-0.002	18.614	0.020	0.020	0.000	0.000	0.000
50	B	196	ASP	-1	-0.854	-0.922	18.594	-0.222	-0.222	0.000	0.000	0.000
51	B	197	LEU	0	-0.034	-0.017	21.576	0.021	0.021	0.000	0.000	0.000
52	B	198	GLU	-1	-0.844	-0.935	23.855	-0.108	-0.108	0.000	0.000	0.000
53	B	199	VAL	0	-0.065	-0.042	24.365	0.009	0.009	0.000	0.000	0.000
54	B	200	GLU	-1	-1.030	-1.019	23.357	-0.117	-0.117	0.000	0.000	0.000
55	B	201	GLU	-1	-0.886	-0.929	27.404	-0.070	-0.070	0.000	0.000	0.000
56	B	202	LYS	1	0.847	0.925	25.736	0.100	0.100	0.000	0.000	0.000
57	B	203	CYS	0	0.057	0.033	27.041	-0.007	-0.007	0.000	0.000	0.000
58	B	204	ALA	0	0.020	0.011	28.578	-0.004	-0.004	0.000	0.000	0.000
59	B	205	LEU	0	-0.025	-0.023	23.923	-0.001	-0.001	0.000	0.000	0.000
60	B	206	MET	0	0.022	0.028	23.350	-0.013	-0.013	0.000	0.000	0.000
61	B	207	GLU	-1	-0.844	-0.920	24.175	-0.110	-0.110	0.000	0.000	0.000
62	B	208	GLN	0	-0.085	-0.041	24.444	0.000	0.000	0.000	0.000	0.000
63	B	209	VAL	0	-0.003	-0.017	19.147	-0.004	-0.004	0.000	0.000	0.000
64	B	210	ALA	0	0.046	0.012	20.709	-0.020	-0.020	0.000	0.000	0.000
65	B	211	HIS	0	-0.048	-0.014	21.961	-0.002	-0.002	0.000	0.000	0.000
66	B	212	GLN	0	-0.037	-0.027	19.487	0.001	0.001	0.000	0.000	0.000
67	B	213	THR	0	-0.055	-0.040	16.798	-0.029	-0.029	0.000	0.000	0.000
68	B	214	ILE	0	0.059	0.041	18.082	-0.022	-0.022	0.000	0.000	0.000
69	B	215	VAL	0	0.003	0.016	19.586	0.003	0.003	0.000	0.000	0.000
70	B	216	MET	0	-0.037	-0.006	13.659	0.011	0.011	0.000	0.000	0.000
71	B	217	GLN	0	-0.019	-0.028	15.983	0.013	0.013	0.000	0.000	0.000
72	B	218	PHE	0	0.055	0.022	16.997	0.008	0.008	0.000	0.000	0.000
73	B	219	ILE	0	-0.071	-0.024	16.065	0.022	0.022	0.000	0.000	0.000
74	B	220	LEU	0	-0.048	-0.025	11.910	0.009	0.009	0.000	0.000	0.000
75	B	221	GLU	-1	-0.897	-0.953	15.262	-0.176	-0.176	0.000	0.000	0.000
76	B	222	LEU	0	0.010	0.011	18.351	0.021	0.021	0.000	0.000	0.000
77	B	223	ALA	0	-0.046	-0.032	15.679	0.019	0.019	0.000	0.000	0.000
78	B	224	LYS	1	0.969	0.977	13.352	0.343	0.343	0.000	0.000	0.000
79	B	225	SER	0	-0.050	-0.006	17.634	0.019	0.019	0.000	0.000	0.000
80	B	226	LEU	0	-0.056	-0.036	20.751	0.013	0.013	0.000	0.000	0.000
81	B	227	LYS	1	0.892	0.953	19.262	0.061	0.061	0.000	0.000	0.000
82	B	228	VAL	0	-0.014	0.003	17.948	0.007	0.007	0.000	0.000	0.000
83	B	229	ASP	-1	-0.812	-0.918	12.058	0.002	0.002	0.000	0.000	0.000
84	B	230	PRO	0	0.072	0.017	11.670	0.011	0.011	0.000	0.000	0.000
85	B	231	ARG	1	0.932	0.975	7.069	-0.114	-0.114	0.000	0.000	0.000
86	B	232	ALA	0	-0.034	-0.015	14.792	0.017	0.017	0.000	0.000	0.000
87	B	233	CYS	0	-0.022	-0.015	17.833	-0.002	-0.002	0.000	0.000	0.000
88	B	234	PHE	0	0.033	0.021	17.116	-0.004	-0.004	0.000	0.000	0.000
89	B	235	ARG	1	0.945	0.975	19.195	-0.012	-0.012	0.000	0.000	0.000
90	B	236	GLN	0	-0.029	-0.025	22.462	-0.003	-0.003	0.000	0.000	0.000
91	B	237	PHE	0	0.054	0.041	21.491	0.000	0.000	0.000	0.000	0.000
92	B	238	PHE	0	0.028	0.005	20.293	0.002	0.002	0.000	0.000	0.000
93	B	239	THR	0	-0.055	-0.017	25.168	0.005	0.005	0.000	0.000	0.000
94	B	240	LYS	1	0.962	0.975	26.841	0.054	0.054	0.000	0.000	0.000
95	B	241	ILE	0	-0.002	0.005	25.851	0.002	0.002	0.000	0.000	0.000
96	B	242	LYS	1	0.875	0.940	28.356	0.035	0.035	0.000	0.000	0.000
97	B	243	THR	0	-0.079	-0.033	30.893	0.004	0.004	0.000	0.000	0.000
98	B	244	ALA	0	-0.001	0.018	30.507	0.001	0.001	0.000	0.000	0.000
99	B	245	ASP	-1	-0.897	-0.944	32.531	-0.044	-0.044	0.000	0.000	0.000
100	B	246	ARG	1	0.943	0.953	34.216	0.041	0.041	0.000	0.000	0.000
101	B	247	GLN	0	0.051	0.026	35.300	-0.003	-0.003	0.000	0.000	0.000
102	B	248	TYR	0	0.018	0.014	25.726	-0.005	-0.005	0.000	0.000	0.000
103	B	249	MET	0	-0.022	-0.008	29.168	-0.008	-0.008	0.000	0.000	0.000
104	B	250	GLU	-1	-0.913	-0.964	31.711	-0.062	-0.062	0.000	0.000	0.000
105	B	251	GLY	0	0.044	0.043	30.774	-0.003	-0.003	0.000	0.000	0.000
106	B	252	PHE	0	-0.007	-0.021	24.432	-0.009	-0.009	0.000	0.000	0.000
107	B	253	ASN	0	-0.040	-0.045	27.684	-0.013	-0.013	0.000	0.000	0.000
108	B	254	ASP	-1	-0.887	-0.917	29.950	-0.089	-0.089	0.000	0.000	0.000
109	B	255	GLU	-1	-0.936	-0.978	24.762	-0.146	-0.146	0.000	0.000	0.000
110	B	256	LEU	0	-0.060	-0.023	24.767	-0.014	-0.014	0.000	0.000	0.000
111	B	257	GLU	-1	-0.867	-0.953	26.303	-0.111	-0.111	0.000	0.000	0.000
112	B	258	ALA	0	0.023	0.010	27.110	-0.004	-0.004	0.000	0.000	0.000
113	B	259	PHE	0	-0.083	-0.050	18.975	-0.013	-0.013	0.000	0.000	0.000
114	B	260	LYS	1	0.867	0.916	24.278	0.099	0.099	0.000	0.000	0.000
115	B	261	GLU	-1	-0.870	-0.902	26.193	-0.110	-0.110	0.000	0.000	0.000
116	B	262	ARG	1	0.936	0.967	21.712	0.193	0.193	0.000	0.000	0.000
117	B	263	VAL	0	-0.062	-0.015	21.472	-0.010	-0.010	0.000	0.000	0.000
118	B	264	ARG	1	0.943	0.955	23.928	0.112	0.112	0.000	0.000	0.000
119	B	265	GLY	0	-0.004	0.007	27.214	0.006	0.006	0.000	0.000	0.000
120	B	266	ARG	1	0.916	0.935	17.584	0.303	0.303	0.000	0.000	0.000
121	B	267	ALA	0	0.039	0.030	24.468	-0.002	-0.002	0.000	0.000	0.000
122	B	268	LYS	1	0.938	0.954	25.764	0.110	0.110	0.000	0.000	0.000
123	B	269	LEU	0	-0.022	-0.001	25.068	0.004	0.004	0.000	0.000	0.000
124	B	270	ARG	1	0.777	0.892	20.230	0.205	0.205	0.000	0.000	0.000
125	B	271	ILE	0	0.041	0.017	26.448	0.006	0.006	0.000	0.000	0.000
126	B	272	GLU	-1	-0.845	-0.929	29.847	-0.095	-0.095	0.000	0.000	0.000
127	B	273	LYS	1	0.914	0.963	24.073	0.147	0.147	0.000	0.000	0.000
128	B	274	ALA	0	0.040	0.025	29.670	0.006	0.006	0.000	0.000	0.000
129	B	275	MET	0	0.005	-0.004	31.190	0.005	0.005	0.000	0.000	0.000
130	B	276	LYS	1	0.950	0.991	32.503	0.088	0.088	0.000	0.000	0.000
131	B	277	GLU	-1	-0.954	-0.989	29.423	-0.095	-0.095	0.000	0.000	0.000
132	B	278	TYR	0	-0.010	-0.005	34.094	0.005	0.005	0.000	0.000	0.000
133	B	279	GLU	-1	-0.925	-0.973	36.654	-0.055	-0.055	0.000	0.000	0.000
134	B	280	GLU	-1	-0.952	-0.972	36.133	-0.053	-0.053	0.000	0.000	0.000
135	B	281	GLU	-1	-0.906	-0.968	36.934	-0.045	-0.045	0.000	0.000	0.000
136	B	282	GLU	-1	-0.908	-0.956	39.658	-0.042	-0.042	0.000	0.000	0.000
137	B	283	ARG	1	0.868	0.953	41.441	0.049	0.049	0.000	0.000	0.000
138	B	284	LYS	1	0.855	0.920	38.562	0.049	0.049	0.000	0.000	0.000
139	B	285	LYS	1	0.873	0.938	42.961	0.044	0.044	0.000	0.000	0.000
140	B	286	ARG	1	0.821	0.892	44.927	0.045	0.045	0.000	0.000	0.000
141	B	287	LEU	0	-0.093	-0.025	44.270	0.001	0.001	0.000	0.000	0.000
142	B	288	GLY	0	0.035	0.016	48.337	0.001	0.001	0.000	0.000	0.000
143	B	289	PRO	0	-0.069	-0.042	50.525	0.000	0.000	0.000	0.000	0.000
144	B	290	GLY	0	-0.013	0.000	52.048	0.001	0.001	0.000	0.000	0.000
145	B	291	GLY	0	-0.057	-0.026	48.133	-0.001	-0.001	0.000	0.000	0.000
146	B	292	LEU	0	-0.029	-0.001	47.628	-0.002	-0.002	0.000	0.000	0.000
147	B	293	ASP	-1	-0.717	-0.825	46.968	-0.039	-0.039	0.000	0.000	0.000
148	B	294	PRO	0	0.021	0.007	49.329	0.000	0.000	0.000	0.000	0.000
149	B	295	VAL	0	0.018	-0.001	49.204	0.001	0.001	0.000	0.000	0.000
150	B	296	GLU	-1	-0.884	-0.968	45.919	-0.042	-0.042	0.000	0.000	0.000
151	B	297	VAL	0	-0.065	-0.027	50.650	0.001	0.001	0.000	0.000	0.000
152	B	298	TYR	0	0.019	0.018	53.748	0.002	0.002	0.000	0.000	0.000
153	B	299	GLU	-1	-0.923	-0.960	51.814	-0.034	-0.034	0.000	0.000	0.000
154	B	300	SER	0	-0.144	-0.060	53.380	0.000	0.000	0.000	0.000	0.000
155	B	301	LEU	0	-0.055	-0.027	55.222	0.001	0.001	0.000	0.000	0.000
156	B	302	PRO	0	-0.003	-0.001	58.860	0.000	0.000	0.000	0.000	0.000
157	B	303	GLU	-1	-0.921	-0.957	61.920	-0.025	-0.025	0.000	0.000	0.000
158	B	304	GLU	-1	-0.925	-0.974	63.144	-0.020	-0.020	0.000	0.000	0.000
159	B	305	LEU	0	-0.035	-0.010	62.201	0.000	0.000	0.000	0.000	0.000
160	B	306	GLN	0	0.007	0.033	62.677	-0.001	-0.001	0.000	0.000	0.000
161	B	307	LYS	1	0.932	0.978	61.150	0.024	0.024	0.000	0.000	0.000
162	B	308	CYS	0	-0.068	-0.028	63.111	0.000	0.000	0.000	0.000	0.000
163	B	309	NME	0	-0.010	0.018	65.449	0.001	0.001	0.000	0.000	0.000
164	B	315	ACE	0	-0.022	-0.078	68.780	0.000	0.000	0.000	0.000	0.000
165	B	316	MET	0	0.070	0.017	67.694	0.000	0.000	0.000	0.000	0.000
166	B	317	LEU	0	0.023	0.005	70.174	0.000	0.000	0.000	0.000	0.000
167	B	318	GLN	0	-0.022	-0.009	71.661	0.000	0.000	0.000	0.000	0.000
168	B	319	ASP	-1	-0.871	-0.957	66.883	-0.020	-0.020	0.000	0.000	0.000
169	B	320	ALA	0	-0.036	0.010	69.704	0.000	0.000	0.000	0.000	0.000
170	B	321	ILE	0	0.004	-0.005	71.689	0.000	0.000	0.000	0.000	0.000
171	B	322	SER	0	0.022	0.018	69.270	0.000	0.000	0.000	0.000	0.000
172	B	323	LYS	1	0.828	0.934	67.907	0.018	0.018	0.000	0.000	0.000
173	B	324	MET	0	-0.008	-0.019	70.775	0.001	0.001	0.000	0.000	0.000
174	B	325	ASP	-1	-0.825	-0.925	66.595	-0.020	-0.020	0.000	0.000	0.000
175	B	326	PRO	0	-0.042	-0.004	66.699	0.000	0.000	0.000	0.000	0.000
176	B	327	THR	0	-0.038	-0.022	65.122	0.000	0.000	0.000	0.000	0.000
177	B	328	ASP	-1	-0.850	-0.940	62.235	-0.023	-0.023	0.000	0.000	0.000
178	B	329	ALA	0	0.046	0.040	62.746	-0.001	-0.001	0.000	0.000	0.000
179	B	330	LYS	1	0.939	0.958	59.684	0.021	0.021	0.000	0.000	0.000
180	B	331	TYR	0	-0.061	-0.028	55.038	-0.001	-0.001	0.000	0.000	0.000
181	B	332	HIS	0	0.115	0.049	58.569	-0.001	-0.001	0.000	0.000	0.000
182	B	333	MET	0	0.006	0.007	59.503	0.000	0.000	0.000	0.000	0.000
183	B	334	GLN	0	-0.078	-0.055	57.033	0.001	0.001	0.000	0.000	0.000
184	B	335	ARG	1	0.932	0.961	51.614	0.030	0.030	0.000	0.000	0.000
185	B	336	CYS	0	0.021	0.020	55.702	-0.001	-0.001	0.000	0.000	0.000
186	B	337	ILE	0	-0.063	-0.032	57.835	0.000	0.000	0.000	0.000	0.000
187	B	338	ASP	-1	-0.839	-0.913	53.234	-0.025	-0.025	0.000	0.000	0.000
188	B	339	SER	0	-0.025	-0.023	52.714	-0.001	-0.001	0.000	0.000	0.000
189	B	340	GLY	0	-0.004	-0.008	53.727	-0.001	-0.001	0.000	0.000	0.000
190	B	341	LEU	0	-0.058	-0.005	55.772	0.001	0.001	0.000	0.000	0.000
191	B	342	TRP	0	0.008	0.002	58.181	0.001	0.001	0.000	0.000	0.000
192	B	343	VAL	0	0.013	0.002	59.729	0.000	0.000	0.000	0.000	0.000
193	B	344	PRO	0	-0.030	-0.008	61.309	0.001	0.001	0.000	0.000	0.000
194	B	345	ASN	0	0.027	0.011	64.587	0.000	0.000	0.000	0.000	0.000
195	B	346	SER	0	-0.039	-0.031	67.120	0.001	0.001	0.000	0.000	0.000
196	B	347	LYS	1	0.880	0.931	60.060	0.019	0.019	0.000	0.000	0.000
197	B	348	NME	0	0.080	0.071	65.205	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:147:ACE )