FMO DATABASE

FMODB ID: 14GMZ

Calculation Name: 5BNF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BNF

Chain ID: A

ChEMBL ID:

UniProt ID: F1S5D9

Base Structure: X-ray

Registration Date: 2023-06-20

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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2685276.515179
FMO2-HF: Nuclear repulsion	2595270.898199
FMO2-HF: Total energy	-90005.616981
FMO2-MP2: Total energy	-90263.380818

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(A:54:TRP)

Summations of interaction energy for fragment #1(A:54:TRP)

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.
-30.414	-15.055	19.933	-9.961	-25.33	-0.011

Interaction energy analysis for fragmet #1(A:54:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	56	GLY	0	0.021	0.016	2.608	-2.211	0.629	0.158	-1.360	-1.638	0.000
4	A	57	LYS	1	0.955	0.977	4.102	-1.278	-1.126	0.000	-0.050	-0.102	0.000
5	A	58	GLY	0	0.046	0.032	5.923	-0.313	-0.313	0.000	0.000	0.000	0.000
6	A	59	SER	0	-0.038	-0.059	6.751	0.885	0.885	0.000	0.000	0.000	0.000
7	A	60	THR	0	-0.033	-0.013	9.420	0.061	0.061	0.000	0.000	0.000	0.000
8	A	61	VAL	0	0.041	0.003	12.945	-0.026	-0.026	0.000	0.000	0.000	0.000
9	A	62	ASP	-1	-0.836	-0.917	14.892	-0.624	-0.624	0.000	0.000	0.000	0.000
10	A	63	PHE	0	-0.015	0.003	13.936	0.077	0.077	0.000	0.000	0.000	0.000
11	A	64	GLN	0	0.046	-0.002	15.713	0.083	0.083	0.000	0.000	0.000	0.000
12	A	65	GLU	-1	-0.908	-0.952	18.579	-0.442	-0.442	0.000	0.000	0.000	0.000
13	A	66	ILE	0	-0.042	-0.017	17.724	0.079	0.079	0.000	0.000	0.000	0.000
14	A	67	ILE	0	0.013	0.005	18.161	0.068	0.068	0.000	0.000	0.000	0.000
15	A	68	LEU	0	-0.033	-0.009	21.094	0.046	0.046	0.000	0.000	0.000	0.000
16	A	69	ARG	1	0.959	0.979	23.940	0.387	0.387	0.000	0.000	0.000	0.000
17	A	70	ARG	1	0.826	0.924	19.649	0.382	0.382	0.000	0.000	0.000	0.000
18	A	71	CYS	0	0.079	0.028	24.888	0.029	0.029	0.000	0.000	0.000	0.000
19	A	72	TYR	0	0.045	0.002	26.481	0.021	0.021	0.000	0.000	0.000	0.000
20	A	73	THR	0	-0.058	-0.043	28.532	0.017	0.017	0.000	0.000	0.000	0.000
21	A	74	TYR	0	0.014	-0.016	28.254	0.018	0.018	0.000	0.000	0.000	0.000
22	A	75	ILE	0	-0.013	-0.006	30.199	0.012	0.012	0.000	0.000	0.000	0.000
23	A	76	ARG	1	0.923	0.972	32.707	0.200	0.200	0.000	0.000	0.000	0.000
24	A	77	VAL	0	-0.036	-0.017	33.782	0.007	0.007	0.000	0.000	0.000	0.000
25	A	78	VAL	0	-0.039	0.000	30.058	0.009	0.009	0.000	0.000	0.000	0.000
26	A	79	GLN	0	-0.045	-0.033	32.848	0.014	0.014	0.000	0.000	0.000	0.000
27	A	80	PRO	0	0.004	0.025	34.946	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	81	GLU	-1	-0.874	-0.940	37.016	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	82	LEU	0	-0.052	-0.030	31.438	0.003	0.003	0.000	0.000	0.000	0.000
30	A	83	GLY	0	0.012	0.006	34.005	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	84	ASP	-1	-0.867	-0.914	35.576	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	85	ARG	1	0.787	0.893	30.149	0.125	0.125	0.000	0.000	0.000	0.000
33	A	86	ASP	-1	-0.805	-0.908	30.240	-0.229	-0.229	0.000	0.000	0.000	0.000
34	A	88	GLN	0	0.063	0.050	24.482	-0.040	-0.040	0.000	0.000	0.000	0.000
35	A	89	LYS	1	0.854	0.908	25.204	0.171	0.171	0.000	0.000	0.000	0.000
36	A	90	ILE	0	0.022	0.018	22.958	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	91	LYS	1	0.935	0.964	20.721	0.417	0.417	0.000	0.000	0.000	0.000
38	A	92	LYS	1	0.782	0.885	20.209	0.391	0.391	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.040	0.023	20.053	-0.032	-0.032	0.000	0.000	0.000	0.000
40	A	94	PHE	0	-0.014	-0.011	15.550	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	95	THR	0	0.001	-0.025	15.682	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	96	ASP	-1	-0.827	-0.897	15.223	-0.550	-0.550	0.000	0.000	0.000	0.000
43	A	97	ALA	0	-0.018	0.010	15.875	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	98	PHE	0	-0.021	-0.010	10.342	0.028	0.028	0.000	0.000	0.000	0.000
45	A	99	ILE	0	0.017	0.016	10.642	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	100	SER	0	-0.057	-0.031	10.805	0.171	0.171	0.000	0.000	0.000	0.000
47	A	101	LYS	1	0.816	0.908	9.884	0.606	0.606	0.000	0.000	0.000	0.000
48	A	102	ASP	-1	-0.830	-0.918	5.124	-1.964	-1.847	-0.001	-0.002	-0.114	0.000
49	A	103	PRO	0	-0.017	-0.011	2.692	-0.695	0.670	0.349	-0.431	-1.284	0.001
50	A	104	CYS	0	-0.016	-0.020	3.473	0.518	2.487	1.752	-0.808	-2.913	0.007
51	A	105	SER	0	-0.032	-0.011	5.621	-0.049	-0.049	0.000	0.000	0.000	0.000
52	A	106	ALA	0	-0.020	0.010	8.826	-0.108	-0.108	0.000	0.000	0.000	0.000
53	A	107	ARG	1	0.839	0.886	11.103	0.123	0.123	0.000	0.000	0.000	0.000
54	A	108	GLU	-1	-0.826	-0.914	14.665	0.047	0.047	0.000	0.000	0.000	0.000
55	A	109	GLU	-1	-0.701	-0.853	17.856	0.011	0.011	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.867	-0.900	14.062	-0.236	-0.236	0.000	0.000	0.000	0.000
57	A	111	TYR	0	-0.045	-0.061	13.755	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	112	ASP	-1	-0.880	-0.933	19.391	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.040	-0.028	22.367	0.002	0.002	0.000	0.000	0.000	0.000
60	A	114	LEU	0	0.020	-0.002	19.014	0.005	0.005	0.000	0.000	0.000	0.000
61	A	115	MET	0	0.002	-0.003	20.792	0.008	0.008	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.907	0.964	24.449	0.123	0.123	0.000	0.000	0.000	0.000
63	A	117	LEU	0	-0.042	-0.034	25.407	0.007	0.007	0.000	0.000	0.000	0.000
64	A	118	GLY	0	0.033	0.008	26.108	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	119	HIS	0	-0.027	0.013	27.142	0.009	0.009	0.000	0.000	0.000	0.000
66	A	120	GLN	0	0.025	-0.006	29.307	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	121	THR	0	-0.028	-0.005	31.175	0.008	0.008	0.000	0.000	0.000	0.000
68	A	122	VAL	0	-0.035	-0.004	31.336	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	123	PRO	0	0.020	0.008	34.330	0.006	0.006	0.000	0.000	0.000	0.000
70	A	124	CYS	0	0.048	0.006	33.576	0.006	0.006	0.000	0.000	0.000	0.000
71	A	125	ASP	-1	-0.874	-0.940	38.146	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	126	LYS	1	0.807	0.899	35.711	0.030	0.030	0.000	0.000	0.000	0.000
73	A	127	THR	0	0.025	0.024	30.752	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	128	VAL	0	-0.038	-0.020	30.394	0.009	0.009	0.000	0.000	0.000	0.000
75	A	129	PHE	0	0.019	0.002	26.246	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	130	TRP	0	-0.030	-0.011	20.140	0.016	0.016	0.000	0.000	0.000	0.000
77	A	131	SER	0	0.032	0.015	24.142	0.008	0.008	0.000	0.000	0.000	0.000
78	A	132	LYS	1	0.912	0.951	20.503	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	133	THR	0	0.002	-0.010	23.407	0.000	0.000	0.000	0.000	0.000	0.000
80	A	134	LYS	1	0.846	0.945	19.823	0.122	0.122	0.000	0.000	0.000	0.000
81	A	135	GLU	-1	-0.867	-0.921	21.691	-0.101	-0.101	0.000	0.000	0.000	0.000
82	A	145	LYS	1	0.996	0.991	35.447	0.082	0.082	0.000	0.000	0.000	0.000
83	A	146	GLY	0	0.016	0.009	35.985	0.004	0.004	0.000	0.000	0.000	0.000
84	A	147	LEU	0	-0.068	-0.039	34.265	0.006	0.006	0.000	0.000	0.000	0.000
85	A	148	PHE	0	0.038	0.016	30.812	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	149	THR	0	0.003	-0.006	27.072	0.010	0.010	0.000	0.000	0.000	0.000
87	A	150	LEU	0	0.053	0.027	21.267	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	151	GLU	-1	-0.754	-0.888	21.845	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	152	ASN	0	-0.056	-0.001	24.413	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	153	THR	0	-0.017	0.007	25.597	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	154	LEU	0	0.045	0.014	26.233	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	155	LEU	0	0.007	-0.012	22.232	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	156	GLY	0	0.034	0.015	21.460	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	157	TYR	0	-0.020	0.008	21.853	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	158	ILE	0	-0.059	-0.041	20.831	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	159	ALA	0	0.019	0.011	17.442	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	160	ASP	-1	-0.891	-0.955	17.149	-0.262	-0.262	0.000	0.000	0.000	0.000
98	A	161	ASP	-1	-0.940	-0.971	16.240	-0.380	-0.380	0.000	0.000	0.000	0.000
99	A	162	LEU	0	-0.084	-0.011	14.549	-0.092	-0.092	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.081	-0.049	8.961	0.087	0.087	0.000	0.000	0.000	0.000
101	A	164	TRP	0	0.010	0.007	9.756	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	165	CYS	0	-0.028	-0.009	2.976	-5.455	-2.556	0.615	-1.304	-2.210	-0.011
103	A	166	GLY	0	0.036	0.033	7.797	-0.248	-0.248	0.000	0.000	0.000	0.000
104	A	167	LYS	1	0.869	0.923	5.479	3.357	3.357	0.000	0.000	0.000	0.000
105	A	168	VAL	0	0.042	0.034	7.110	0.541	0.541	0.000	0.000	0.000	0.000
106	A	169	GLY	0	0.004	0.007	9.450	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	170	SER	0	-0.014	0.007	10.123	0.198	0.198	0.000	0.000	0.000	0.000
108	A	171	SER	0	0.018	-0.001	11.986	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	172	GLU	-1	-0.978	-0.991	12.758	-0.907	-0.907	0.000	0.000	0.000	0.000
110	A	173	ILE	0	-0.041	-0.029	10.245	-0.193	-0.193	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.032	-0.027	3.691	1.414	1.593	0.000	-0.018	-0.160	0.000
112	A	175	LEU	0	0.034	0.008	7.055	-0.297	-0.297	0.000	0.000	0.000	0.000
113	A	176	GLU	-1	-0.843	-0.892	4.420	-5.811	-5.622	-0.001	-0.014	-0.173	0.000
114	A	177	SER	0	0.015	0.004	2.120	-6.498	-5.992	5.459	-2.685	-3.280	-0.019
115	A	179	PRO	0	0.007	0.023	2.039	-5.191	-1.516	8.930	-3.659	-8.946	0.016
116	A	180	ASP	-1	-0.837	-0.927	2.912	0.706	-1.156	0.128	2.423	-0.689	0.001
117	A	181	ARG	1	0.953	0.960	5.662	0.195	0.195	0.000	0.000	0.000	0.000
118	A	182	ARG	1	0.907	0.940	7.761	-0.911	-0.911	0.000	0.000	0.000	0.000
119	A	183	ASN	0	-0.014	0.008	2.611	-4.221	-0.891	2.544	-2.053	-3.821	-0.006
120	A	185	ASN	0	0.014	0.009	5.878	-0.251	-0.251	0.000	0.000	0.000	0.000
121	A	186	SER	0	-0.041	-0.013	8.128	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	187	ASN	0	0.050	0.041	7.232	-0.620	-0.620	0.000	0.000	0.000	0.000
123	A	188	PHE	0	0.067	-0.006	8.339	-0.207	-0.207	0.000	0.000	0.000	0.000
124	A	189	VAL	0	0.029	0.051	9.559	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	190	SER	0	-0.015	-0.025	10.086	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	191	VAL	0	0.003	0.020	12.449	-0.063	-0.063	0.000	0.000	0.000	0.000
127	A	192	PHE	0	0.028	0.028	14.419	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	193	TRP	0	0.027	0.015	14.029	0.020	0.020	0.000	0.000	0.000	0.000
129	A	194	ASN	0	-0.085	-0.054	15.260	0.009	0.009	0.000	0.000	0.000	0.000
130	A	195	LEU	0	-0.013	0.011	18.137	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	196	LEU	0	0.012	0.004	19.999	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	197	SER	0	-0.005	-0.021	21.065	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	198	LYS	1	0.802	0.899	21.841	-0.099	-0.099	0.000	0.000	0.000	0.000
134	A	199	ARG	1	0.837	0.890	24.163	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	200	PHE	0	-0.020	-0.004	25.659	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	201	ALA	0	-0.008	-0.006	26.949	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	202	GLU	-1	-0.790	-0.858	27.466	0.030	0.030	0.000	0.000	0.000	0.000
138	A	203	ASN	0	-0.066	-0.058	29.612	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	204	ALA	0	0.025	0.033	31.804	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	206	GLY	0	-0.005	0.004	37.368	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	207	MET	0	-0.079	-0.039	38.872	0.007	0.007	0.000	0.000	0.000	0.000
142	A	208	VAL	0	0.070	0.032	33.291	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	209	GLN	0	0.031	0.010	33.791	0.006	0.006	0.000	0.000	0.000	0.000
144	A	210	VAL	0	0.026	0.012	28.794	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	211	PHE	0	-0.035	-0.016	30.058	0.000	0.000	0.000	0.000	0.000	0.000
146	A	212	LEU	0	0.004	-0.012	28.716	0.006	0.006	0.000	0.000	0.000	0.000
147	A	213	ASN	0	0.069	0.047	27.177	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	214	GLY	0	0.094	0.034	30.121	0.011	0.011	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.036	-0.037	30.455	0.005	0.005	0.000	0.000	0.000	0.000
150	A	216	ILE	0	-0.043	-0.026	25.953	0.006	0.006	0.000	0.000	0.000	0.000
151	A	217	SER	0	0.000	-0.020	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	218	ASN	0	-0.002	0.003	27.757	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	219	ALA	0	-0.009	0.007	27.703	0.008	0.008	0.000	0.000	0.000	0.000
154	A	220	PHE	0	-0.012	0.002	27.901	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	221	ASP	-1	-0.761	-0.863	22.077	0.239	0.239	0.000	0.000	0.000	0.000
156	A	222	LYS	1	0.960	0.978	24.892	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	223	THR	0	-0.080	-0.057	19.923	0.023	0.023	0.000	0.000	0.000	0.000
158	A	224	SER	0	-0.034	-0.009	19.798	0.024	0.024	0.000	0.000	0.000	0.000
159	A	225	THR	0	0.028	-0.015	18.564	0.024	0.024	0.000	0.000	0.000	0.000
160	A	226	PHE	0	0.053	0.033	20.796	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	227	GLY	0	0.002	0.008	24.305	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	228	ARG	1	0.891	0.964	17.490	-0.327	-0.327	0.000	0.000	0.000	0.000
163	A	229	VAL	0	-0.039	-0.032	20.406	0.005	0.005	0.000	0.000	0.000	0.000
164	A	230	GLU	-1	-0.814	-0.900	23.644	0.044	0.044	0.000	0.000	0.000	0.000
165	A	231	VAL	0	0.015	0.007	26.011	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	232	HIS	0	-0.023	-0.027	26.221	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	233	SER	0	-0.032	-0.016	26.529	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	234	LEU	0	-0.040	0.006	29.100	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	235	GLN	0	0.067	0.030	32.174	0.009	0.009	0.000	0.000	0.000	0.000
170	A	236	PRO	0	0.050	0.027	35.137	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	237	SER	0	-0.029	-0.010	38.245	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	238	LYS	1	0.810	0.901	34.545	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	239	VAL	0	-0.034	0.004	34.704	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	240	HIS	0	0.046	0.050	38.129	0.008	0.008	0.000	0.000	0.000	0.000
175	A	241	THR	0	-0.049	-0.053	39.791	0.005	0.005	0.000	0.000	0.000	0.000
176	A	242	LEU	0	0.012	0.022	32.321	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	243	LYS	1	0.834	0.905	36.606	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	244	ALA	0	0.010	-0.002	34.225	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	245	TRP	0	-0.035	-0.027	34.252	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	246	VAL	0	0.008	0.007	33.636	0.002	0.002	0.000	0.000	0.000	0.000
181	A	247	ILE	0	-0.029	-0.021	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	248	HIS	0	-0.038	-0.036	34.018	0.006	0.006	0.000	0.000	0.000	0.000
183	A	249	ASP	-1	-0.847	-0.924	33.843	0.003	0.003	0.000	0.000	0.000	0.000
184	A	250	SER	0	-0.041	-0.035	36.784	0.003	0.003	0.000	0.000	0.000	0.000
185	A	251	GLY	0	-0.006	0.006	38.460	0.001	0.001	0.000	0.000	0.000	0.000
186	A	252	LYS	1	0.833	0.919	35.165	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	253	THR	0	0.059	0.017	38.248	0.000	0.000	0.000	0.000	0.000	0.000
188	A	254	PRO	0	0.030	0.022	36.568	0.003	0.003	0.000	0.000	0.000	0.000
189	A	255	ARG	1	0.830	0.926	31.275	-0.098	-0.098	0.000	0.000	0.000	0.000
190	A	256	ASP	-1	-0.791	-0.895	32.504	0.098	0.098	0.000	0.000	0.000	0.000
191	A	257	THR	0	-0.017	-0.014	34.755	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	258	CYS	0	-0.031	-0.016	36.752	0.006	0.006	0.000	0.000	0.000	0.000
193	A	259	SER	0	-0.045	-0.013	38.486	0.000	0.000	0.000	0.000	0.000	0.000
194	A	260	GLY	0	0.015	0.030	36.493	0.003	0.003	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.038	-0.004	34.168	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	262	SER	0	0.000	0.011	30.129	0.000	0.000	0.000	0.000	0.000	0.000
197	A	263	ILE	0	0.075	0.013	32.521	0.001	0.001	0.000	0.000	0.000	0.000
198	A	264	ASN	0	-0.009	0.005	34.451	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	265	GLU	-1	-0.909	-0.964	29.988	0.155	0.155	0.000	0.000	0.000	0.000
200	A	266	LEU	0	-0.054	-0.011	30.948	0.001	0.001	0.000	0.000	0.000	0.000
201	A	267	GLN	0	0.047	0.028	33.133	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	268	LEU	0	-0.001	-0.014	35.777	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	269	ILE	0	-0.042	-0.001	29.909	0.001	0.001	0.000	0.000	0.000	0.000
204	A	270	LEU	0	-0.016	-0.004	33.936	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	271	ARG	1	0.930	0.944	36.437	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	272	GLY	0	0.006	0.025	37.186	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	273	LYS	1	0.806	0.907	31.817	-0.076	-0.076	0.000	0.000	0.000	0.000
208	A	274	ASN	0	-0.046	-0.030	38.415	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	275	ILE	0	-0.026	0.005	36.142	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	276	LYS	1	0.933	0.971	40.029	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	277	PHE	0	0.063	0.016	35.358	0.000	0.000	0.000	0.000	0.000	0.000
212	A	278	THR	0	-0.036	-0.012	39.088	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	280	GLN	0	0.024	0.019	38.609	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	281	GLU	-1	-0.715	-0.852	38.291	0.045	0.045	0.000	0.000	0.000	0.000
215	A	282	ASN	0	-0.064	-0.043	38.161	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	283	TYR	0	0.043	0.044	37.675	0.001	0.001	0.000	0.000	0.000	0.000
217	A	284	ARG	1	0.979	0.995	35.434	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:TRP)