FMO DATABASE

FMODB ID: VR191

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2685427.214466
FMO2-HF: Nuclear repulsion	2595423.35379
FMO2-HF: Total energy	-90003.860676
FMO2-MP2: Total energy	-90261.769409

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.
-31.204	-18.198	22.951	-10.435	-25.518	-0.019

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 : -0.022 / q_NPA : -0.017

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	0.022	0.018	2.578	-2.099	0.689	0.177	-1.341	-1.623	0.000
4	A	57	LYS	1	0.964	0.973	4.144	-1.220	-1.084	0.000	-0.040	-0.095	0.000
5	A	58	GLY	0	0.060	0.045	5.979	-0.259	-0.259	0.000	0.000	0.000	0.000
6	A	59	SER	0	-0.042	-0.064	6.814	0.911	0.911	0.000	0.000	0.000	0.000
7	A	60	THR	0	-0.033	-0.013	9.698	0.050	0.050	0.000	0.000	0.000	0.000
8	A	61	VAL	0	0.042	0.007	12.986	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	62	ASP	-1	-0.841	-0.910	15.180	-0.616	-0.616	0.000	0.000	0.000	0.000
10	A	63	PHE	0	-0.037	-0.011	14.195	0.085	0.085	0.000	0.000	0.000	0.000
11	A	64	GLN	0	0.041	-0.002	15.610	0.098	0.098	0.000	0.000	0.000	0.000
12	A	65	GLU	-1	-0.876	-0.949	18.830	-0.495	-0.495	0.000	0.000	0.000	0.000
13	A	66	ILE	0	-0.033	-0.010	17.807	0.081	0.081	0.000	0.000	0.000	0.000
14	A	67	ILE	0	0.013	0.002	18.350	0.068	0.068	0.000	0.000	0.000	0.000
15	A	68	LEU	0	-0.040	-0.014	21.349	0.047	0.047	0.000	0.000	0.000	0.000
16	A	69	ARG	1	0.957	0.981	24.047	0.382	0.382	0.000	0.000	0.000	0.000
17	A	70	ARG	1	0.803	0.905	19.710	0.382	0.382	0.000	0.000	0.000	0.000
18	A	71	CYS	0	0.089	0.039	25.146	0.031	0.031	0.000	0.000	0.000	0.000
19	A	72	TYR	0	0.037	-0.001	26.723	0.020	0.020	0.000	0.000	0.000	0.000
20	A	73	THR	0	-0.045	-0.034	28.723	0.018	0.018	0.000	0.000	0.000	0.000
21	A	74	TYR	0	0.037	-0.006	28.234	0.018	0.018	0.000	0.000	0.000	0.000
22	A	75	ILE	0	-0.005	0.001	30.327	0.012	0.012	0.000	0.000	0.000	0.000
23	A	76	ARG	1	0.925	0.970	32.892	0.192	0.192	0.000	0.000	0.000	0.000
24	A	77	VAL	0	-0.045	-0.017	33.687	0.006	0.006	0.000	0.000	0.000	0.000
25	A	78	VAL	0	-0.053	0.002	29.998	0.008	0.008	0.000	0.000	0.000	0.000
26	A	79	GLN	0	-0.062	-0.032	32.804	0.013	0.013	0.000	0.000	0.000	0.000
27	A	80	PRO	0	0.011	0.022	34.914	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	81	GLU	-1	-0.889	-0.953	36.874	-0.083	-0.083	0.000	0.000	0.000	0.000
29	A	82	LEU	0	-0.042	-0.028	31.746	0.004	0.004	0.000	0.000	0.000	0.000
30	A	83	GLY	0	0.010	0.003	34.217	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	84	ASP	-1	-0.929	-0.955	36.094	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	85	ARG	1	0.826	0.925	30.575	0.107	0.107	0.000	0.000	0.000	0.000
33	A	86	ASP	-1	-0.862	-0.953	30.191	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	88	GLN	0	0.030	0.025	24.675	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	89	LYS	1	0.936	0.961	25.408	0.153	0.153	0.000	0.000	0.000	0.000
36	A	90	ILE	0	-0.005	0.007	23.194	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	91	LYS	1	0.987	0.995	20.890	0.432	0.432	0.000	0.000	0.000	0.000
38	A	92	LYS	1	0.834	0.926	20.402	0.379	0.379	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.047	0.029	20.432	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	94	PHE	0	-0.010	-0.011	15.651	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	95	THR	0	-0.009	-0.020	15.931	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	96	ASP	-1	-0.867	-0.941	15.599	-0.508	-0.508	0.000	0.000	0.000	0.000
43	A	97	ALA	0	-0.015	0.001	16.145	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	98	PHE	0	-0.014	-0.005	10.719	0.032	0.032	0.000	0.000	0.000	0.000
45	A	99	ILE	0	0.035	0.019	10.968	-0.228	-0.228	0.000	0.000	0.000	0.000
46	A	100	SER	0	-0.079	-0.046	11.072	0.165	0.165	0.000	0.000	0.000	0.000
47	A	101	LYS	1	0.854	0.943	10.151	0.547	0.547	0.000	0.000	0.000	0.000
48	A	102	ASP	-1	-0.843	-0.918	5.111	-1.650	-1.552	-0.001	-0.001	-0.095	0.000
49	A	103	PRO	0	-0.003	-0.006	2.875	-0.419	0.653	0.136	-0.304	-0.903	0.001
50	A	104	CYS	0	-0.008	-0.021	3.610	0.214	2.536	1.327	-0.819	-2.830	0.005
51	A	105	SER	0	-0.042	-0.011	5.865	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	106	ALA	0	-0.014	0.013	9.102	-0.136	-0.136	0.000	0.000	0.000	0.000
53	A	107	ARG	1	0.956	0.962	11.435	0.058	0.058	0.000	0.000	0.000	0.000
54	A	108	GLU	-1	-0.896	-0.965	14.952	0.131	0.131	0.000	0.000	0.000	0.000
55	A	109	GLU	-1	-0.835	-0.931	18.155	0.070	0.070	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.910	-0.927	14.370	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	111	TYR	0	-0.045	-0.065	14.090	-0.111	-0.111	0.000	0.000	0.000	0.000
58	A	112	ASP	-1	-0.874	-0.932	19.645	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.036	-0.023	22.573	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	114	LEU	0	0.022	-0.002	19.414	0.001	0.001	0.000	0.000	0.000	0.000
61	A	115	MET	0	-0.005	-0.002	21.472	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.901	0.962	24.734	0.098	0.098	0.000	0.000	0.000	0.000
63	A	117	LEU	0	-0.052	-0.037	25.669	0.004	0.004	0.000	0.000	0.000	0.000
64	A	118	GLY	0	0.045	0.016	26.277	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	119	HIS	0	-0.008	0.021	27.309	0.007	0.007	0.000	0.000	0.000	0.000
66	A	120	GLN	0	0.045	0.011	29.493	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	121	THR	0	-0.022	0.002	31.191	0.010	0.010	0.000	0.000	0.000	0.000
68	A	122	VAL	0	-0.012	0.008	31.553	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	123	PRO	0	-0.021	-0.007	34.337	0.006	0.006	0.000	0.000	0.000	0.000
70	A	124	CYS	0	0.022	-0.025	33.559	0.006	0.006	0.000	0.000	0.000	0.000
71	A	125	ASP	-1	-0.892	-0.953	38.193	0.000	0.000	0.000	0.000	0.000	0.000
72	A	126	LYS	1	0.861	0.919	35.704	0.021	0.021	0.000	0.000	0.000	0.000
73	A	127	THR	0	0.014	0.016	30.582	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	128	VAL	0	-0.045	-0.025	30.348	0.009	0.009	0.000	0.000	0.000	0.000
75	A	129	PHE	0	0.022	0.004	26.199	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	130	TRP	0	-0.052	-0.027	20.361	0.014	0.014	0.000	0.000	0.000	0.000
77	A	131	SER	0	0.028	0.011	24.093	0.012	0.012	0.000	0.000	0.000	0.000
78	A	132	LYS	1	0.925	0.959	20.479	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	133	THR	0	-0.022	-0.035	23.349	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	134	LYS	1	0.911	0.994	19.675	0.108	0.108	0.000	0.000	0.000	0.000
81	A	135	GLU	-1	-0.931	-0.954	22.122	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	145	LYS	1	0.975	0.962	35.192	0.074	0.074	0.000	0.000	0.000	0.000
83	A	146	GLY	0	0.035	0.037	35.971	0.004	0.004	0.000	0.000	0.000	0.000
84	A	147	LEU	0	-0.064	-0.024	34.141	0.006	0.006	0.000	0.000	0.000	0.000
85	A	148	PHE	0	0.036	0.014	30.802	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	149	THR	0	0.015	0.011	27.077	0.012	0.012	0.000	0.000	0.000	0.000
87	A	150	LEU	0	0.060	0.031	21.534	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	151	GLU	-1	-0.740	-0.876	21.921	-0.047	-0.047	0.000	0.000	0.000	0.000
89	A	152	ASN	0	-0.057	-0.009	24.423	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	153	THR	0	-0.041	-0.015	25.635	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	154	LEU	0	0.037	-0.001	26.258	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	155	LEU	0	0.007	-0.013	22.256	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	156	GLY	0	0.025	0.014	21.482	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	157	TYR	0	-0.031	-0.002	21.813	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	158	ILE	0	-0.053	-0.047	20.976	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	159	ALA	0	0.015	0.006	17.326	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	160	ASP	-1	-0.887	-0.942	17.122	-0.227	-0.227	0.000	0.000	0.000	0.000
98	A	161	ASP	-1	-0.913	-0.943	16.293	-0.310	-0.310	0.000	0.000	0.000	0.000
99	A	162	LEU	0	-0.123	-0.041	14.564	-0.097	-0.097	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.056	-0.036	8.990	0.073	0.073	0.000	0.000	0.000	0.000
101	A	164	TRP	0	-0.013	0.003	10.005	-0.138	-0.138	0.000	0.000	0.000	0.000
102	A	165	CYS	0	-0.031	-0.013	3.115	-3.972	-1.486	0.331	-1.025	-1.792	-0.007
103	A	166	GLY	0	0.037	0.036	7.978	-0.270	-0.270	0.000	0.000	0.000	0.000
104	A	167	LYS	1	0.978	0.979	6.269	1.893	1.893	0.000	0.000	0.000	0.000
105	A	168	VAL	0	0.051	0.039	7.406	0.491	0.491	0.000	0.000	0.000	0.000
106	A	169	GLY	0	-0.002	-0.001	9.597	-0.095	-0.095	0.000	0.000	0.000	0.000
107	A	170	SER	0	-0.040	-0.010	10.327	0.158	0.158	0.000	0.000	0.000	0.000
108	A	171	SER	0	0.025	0.000	12.276	0.016	0.016	0.000	0.000	0.000	0.000
109	A	172	GLU	-1	-0.983	-0.987	13.123	-0.962	-0.962	0.000	0.000	0.000	0.000
110	A	173	ILE	0	-0.029	-0.019	10.449	-0.164	-0.164	0.000	0.000	0.000	0.000
111	A	174	ASN	0	0.025	0.021	4.829	0.505	0.505	0.000	0.000	0.000	0.000
112	A	175	LEU	0	0.033	0.003	7.328	-0.235	-0.235	0.000	0.000	0.000	0.000
113	A	176	GLU	-1	-0.939	-0.952	4.581	-5.237	-5.049	-0.001	-0.011	-0.176	0.000
114	A	177	SER	0	-0.034	-0.020	2.134	-6.923	-6.438	5.332	-2.662	-3.155	-0.021
115	A	179	PRO	0	-0.012	0.012	2.008	-4.849	-2.100	10.307	-3.992	-9.063	0.011
116	A	180	ASP	-1	-0.823	-0.922	2.908	1.321	-0.837	0.162	2.782	-0.786	0.001
117	A	181	ARG	1	0.936	0.942	5.605	0.154	0.154	0.000	0.000	0.000	0.000
118	A	182	ARG	1	0.900	0.941	7.627	-1.084	-1.084	0.000	0.000	0.000	0.000
119	A	183	ASN	0	0.006	0.008	2.402	-5.137	-2.297	5.181	-3.022	-5.000	-0.009
120	A	185	ASN	0	0.005	-0.004	5.663	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	186	SER	0	-0.066	-0.030	8.475	-0.161	-0.161	0.000	0.000	0.000	0.000
122	A	187	ASN	0	0.055	0.055	7.193	-0.637	-0.637	0.000	0.000	0.000	0.000
123	A	188	PHE	0	0.064	-0.007	8.801	-0.253	-0.253	0.000	0.000	0.000	0.000
124	A	189	VAL	0	0.047	0.064	9.755	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	190	SER	0	-0.033	-0.038	10.395	0.018	0.018	0.000	0.000	0.000	0.000
126	A	191	VAL	0	0.012	0.020	12.443	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	192	PHE	0	0.017	0.023	14.428	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	193	TRP	0	0.027	0.015	14.001	0.019	0.019	0.000	0.000	0.000	0.000
129	A	194	ASN	0	-0.079	-0.045	15.557	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	195	LEU	0	0.015	0.023	18.112	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	196	LEU	0	0.003	-0.005	20.000	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	197	SER	0	0.005	-0.003	20.446	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	198	LYS	1	0.896	0.965	22.267	-0.165	-0.165	0.000	0.000	0.000	0.000
134	A	199	ARG	1	0.899	0.934	24.375	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	200	PHE	0	-0.045	-0.022	25.650	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	201	ALA	0	-0.012	-0.009	26.926	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	202	GLU	-1	-0.861	-0.919	28.171	0.070	0.070	0.000	0.000	0.000	0.000
138	A	203	ASN	0	-0.071	-0.045	29.706	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	204	ALA	0	0.016	0.028	31.860	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	206	GLY	0	-0.001	0.008	37.349	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	207	MET	0	-0.049	-0.019	38.879	0.007	0.007	0.000	0.000	0.000	0.000
142	A	208	VAL	0	0.059	0.037	33.237	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	209	GLN	0	0.027	0.008	33.756	0.006	0.006	0.000	0.000	0.000	0.000
144	A	210	VAL	0	0.026	0.013	28.756	0.000	0.000	0.000	0.000	0.000	0.000
145	A	211	PHE	0	-0.024	-0.012	30.007	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	212	LEU	0	0.010	-0.011	28.505	0.008	0.008	0.000	0.000	0.000	0.000
147	A	213	ASN	0	0.079	0.068	27.300	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	214	GLY	0	0.077	0.023	30.056	0.012	0.012	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.018	-0.049	30.470	0.004	0.004	0.000	0.000	0.000	0.000
150	A	216	ILE	0	-0.061	-0.038	26.067	0.005	0.005	0.000	0.000	0.000	0.000
151	A	217	SER	0	-0.018	-0.029	29.130	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	218	ASN	0	0.039	0.028	27.645	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	219	ALA	0	-0.016	-0.002	27.616	0.009	0.009	0.000	0.000	0.000	0.000
154	A	220	PHE	0	-0.025	-0.005	27.825	0.000	0.000	0.000	0.000	0.000	0.000
155	A	221	ASP	-1	-0.774	-0.858	22.554	0.286	0.286	0.000	0.000	0.000	0.000
156	A	222	LYS	1	1.020	0.984	24.810	-0.198	-0.198	0.000	0.000	0.000	0.000
157	A	223	THR	0	-0.081	-0.055	19.517	0.027	0.027	0.000	0.000	0.000	0.000
158	A	224	SER	0	-0.040	-0.019	19.550	0.032	0.032	0.000	0.000	0.000	0.000
159	A	225	THR	0	0.027	-0.010	18.463	0.031	0.031	0.000	0.000	0.000	0.000
160	A	226	PHE	0	0.068	0.038	20.736	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	227	GLY	0	-0.003	-0.003	24.240	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	228	ARG	1	0.886	0.951	17.344	-0.409	-0.409	0.000	0.000	0.000	0.000
163	A	229	VAL	0	-0.050	-0.031	20.298	0.006	0.006	0.000	0.000	0.000	0.000
164	A	230	GLU	-1	-0.838	-0.930	23.488	0.086	0.086	0.000	0.000	0.000	0.000
165	A	231	VAL	0	0.003	0.010	25.965	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	232	HIS	0	-0.039	-0.032	25.946	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	233	SER	0	-0.002	0.000	26.295	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	234	LEU	0	-0.036	0.010	28.895	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	235	GLN	0	0.061	0.021	32.134	0.013	0.013	0.000	0.000	0.000	0.000
170	A	236	PRO	0	0.044	0.021	35.014	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	237	SER	0	-0.024	-0.008	38.034	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	238	LYS	1	0.865	0.946	35.235	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	239	VAL	0	-0.021	0.012	34.767	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	240	HIS	0	0.046	0.041	38.095	0.009	0.009	0.000	0.000	0.000	0.000
175	A	241	THR	0	-0.036	-0.035	39.799	0.004	0.004	0.000	0.000	0.000	0.000
176	A	242	LEU	0	0.012	0.018	32.369	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	243	LYS	1	0.835	0.902	36.542	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	244	ALA	0	0.019	0.003	34.140	0.000	0.000	0.000	0.000	0.000	0.000
179	A	245	TRP	0	-0.034	-0.028	34.199	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	246	VAL	0	0.006	0.010	33.580	0.003	0.003	0.000	0.000	0.000	0.000
181	A	247	ILE	0	-0.035	-0.024	32.655	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	248	HIS	0	-0.058	-0.036	33.956	0.006	0.006	0.000	0.000	0.000	0.000
183	A	249	ASP	-1	-0.831	-0.914	34.154	0.011	0.011	0.000	0.000	0.000	0.000
184	A	250	SER	0	-0.052	-0.040	36.727	0.005	0.005	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.004	0.012	38.403	0.001	0.001	0.000	0.000	0.000	0.000
186	A	252	LYS	1	0.867	0.952	35.473	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	253	THR	0	0.006	-0.016	38.178	0.000	0.000	0.000	0.000	0.000	0.000
188	A	254	PRO	0	0.032	0.013	36.484	0.004	0.004	0.000	0.000	0.000	0.000
189	A	255	ARG	1	0.823	0.926	30.949	-0.111	-0.111	0.000	0.000	0.000	0.000
190	A	256	ASP	-1	-0.788	-0.893	32.481	0.122	0.122	0.000	0.000	0.000	0.000
191	A	257	THR	0	0.013	-0.004	34.669	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	258	CYS	0	-0.012	-0.009	36.669	0.008	0.008	0.000	0.000	0.000	0.000
193	A	259	SER	0	-0.055	-0.031	38.409	0.001	0.001	0.000	0.000	0.000	0.000
194	A	260	GLY	0	0.005	0.037	36.401	0.002	0.002	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.024	-0.009	33.972	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	262	SER	0	0.053	0.042	30.016	0.001	0.001	0.000	0.000	0.000	0.000
197	A	263	ILE	0	0.056	0.013	32.378	0.002	0.002	0.000	0.000	0.000	0.000
198	A	264	ASN	0	-0.013	0.001	34.368	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	265	GLU	-1	-0.950	-0.980	30.190	0.184	0.184	0.000	0.000	0.000	0.000
200	A	266	LEU	0	-0.049	-0.006	30.961	0.002	0.002	0.000	0.000	0.000	0.000
201	A	267	GLN	0	0.064	0.021	33.006	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	268	LEU	0	-0.010	-0.014	35.341	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	269	ILE	0	-0.052	-0.004	29.568	0.001	0.001	0.000	0.000	0.000	0.000
204	A	270	LEU	0	-0.017	-0.009	33.754	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	271	ARG	1	0.941	0.959	36.146	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	272	GLY	0	-0.004	0.020	36.909	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	273	LYS	1	0.837	0.926	31.568	-0.110	-0.110	0.000	0.000	0.000	0.000
208	A	274	ASN	0	-0.042	-0.026	38.163	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	275	ILE	0	-0.026	0.005	35.994	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	276	LYS	1	0.927	0.966	39.926	-0.036	-0.036	0.000	0.000	0.000	0.000
211	A	277	PHE	0	0.063	0.018	35.206	0.001	0.001	0.000	0.000	0.000	0.000
212	A	278	THR	0	-0.046	-0.018	39.023	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	280	GLN	0	0.013	0.002	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	281	GLU	-1	-0.753	-0.876	38.231	0.060	0.060	0.000	0.000	0.000	0.000
215	A	282	ASN	0	-0.069	-0.047	38.105	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	283	TYR	0	0.023	0.046	37.622	0.001	0.001	0.000	0.000	0.000	0.000
217	A	284	ARG	1	0.991	0.992	35.359	0.006	0.006	0.000	0.000	0.000	0.000

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