FMO DATABASE

FMODB ID: 22K8R

Calculation Name: 5BNF-A-Xray323

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: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2698241.314351
FMO2-HF: Nuclear repulsion	2608047.389253
FMO2-HF: Total energy	-90193.925098
FMO2-MP2: Total energy	-90452.468157

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.
-31.149	-17.997	22.744	-10.479	-25.42	-0.02

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 : -0.019 / q_NPA : -0.015

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	0.024	0.018	2.578	-2.068	0.660	0.185	-1.326	-1.588	-0.001
4	A	57	LYS	1	0.965	0.973	4.144	-1.250	-1.116	0.001	-0.042	-0.093	0.000
5	A	58	GLY	0	0.060	0.044	5.979	-0.277	-0.277	0.000	0.000	0.000	0.000
6	A	59	SER	0	-0.045	-0.065	6.814	0.948	0.948	0.000	0.000	0.000	0.000
7	A	60	THR	0	-0.036	-0.014	9.698	0.062	0.062	0.000	0.000	0.000	0.000
8	A	61	VAL	0	0.048	0.009	12.986	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	62	ASP	-1	-0.842	-0.911	15.180	-0.622	-0.622	0.000	0.000	0.000	0.000
10	A	63	PHE	0	-0.033	-0.008	14.195	0.086	0.086	0.000	0.000	0.000	0.000
11	A	64	GLN	0	0.035	-0.003	15.609	0.102	0.102	0.000	0.000	0.000	0.000
12	A	65	GLU	-1	-0.873	-0.949	18.829	-0.501	-0.501	0.000	0.000	0.000	0.000
13	A	66	ILE	0	-0.034	-0.010	17.807	0.083	0.083	0.000	0.000	0.000	0.000
14	A	67	ILE	0	0.009	0.000	18.349	0.071	0.071	0.000	0.000	0.000	0.000
15	A	68	LEU	0	-0.036	-0.013	21.349	0.049	0.049	0.000	0.000	0.000	0.000
16	A	69	ARG	1	0.958	0.981	24.047	0.390	0.390	0.000	0.000	0.000	0.000
17	A	70	ARG	1	0.803	0.906	19.710	0.390	0.390	0.000	0.000	0.000	0.000
18	A	87	CYS	0	0.085	0.036	25.145	0.032	0.032	0.000	0.000	0.000	0.000
19	A	72	TYR	0	0.037	-0.001	26.722	0.021	0.021	0.000	0.000	0.000	0.000
20	A	73	THR	0	-0.045	-0.033	28.723	0.019	0.019	0.000	0.000	0.000	0.000
21	A	74	TYR	0	0.038	-0.006	28.234	0.019	0.019	0.000	0.000	0.000	0.000
22	A	75	ILE	0	-0.006	0.002	30.327	0.013	0.013	0.000	0.000	0.000	0.000
23	A	76	ARG	1	0.924	0.970	32.892	0.196	0.196	0.000	0.000	0.000	0.000
24	A	77	VAL	0	-0.044	-0.016	33.687	0.007	0.007	0.000	0.000	0.000	0.000
25	A	78	VAL	0	-0.051	0.002	29.998	0.009	0.009	0.000	0.000	0.000	0.000
26	A	79	GLN	0	-0.064	-0.034	32.804	0.014	0.014	0.000	0.000	0.000	0.000
27	A	80	PRO	0	0.010	0.022	34.914	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	81	GLU	-1	-0.887	-0.952	36.874	-0.085	-0.085	0.000	0.000	0.000	0.000
29	A	82	LEU	0	-0.040	-0.029	31.745	0.004	0.004	0.000	0.000	0.000	0.000
30	A	83	GLY	0	0.009	0.003	34.217	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	84	ASP	-1	-0.928	-0.954	36.093	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	85	ARG	1	0.826	0.925	30.574	0.110	0.110	0.000	0.000	0.000	0.000
33	A	86	ASP	-1	-0.864	-0.954	30.190	-0.226	-0.226	0.000	0.000	0.000	0.000
34	A	88	GLN	0	0.034	0.027	24.675	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	89	LYS	1	0.937	0.961	25.408	0.156	0.156	0.000	0.000	0.000	0.000
36	A	90	ILE	0	-0.004	0.008	23.194	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	91	LYS	1	0.984	0.994	20.890	0.438	0.438	0.000	0.000	0.000	0.000
38	A	92	LYS	1	0.835	0.927	20.401	0.385	0.385	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.050	0.030	20.433	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	94	PHE	0	-0.009	-0.011	15.650	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	95	THR	0	-0.018	-0.023	15.930	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	96	ASP	-1	-0.862	-0.939	15.600	-0.517	-0.517	0.000	0.000	0.000	0.000
43	A	97	ALA	0	-0.017	0.001	16.147	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	98	PHE	0	-0.008	-0.003	10.720	0.028	0.028	0.000	0.000	0.000	0.000
45	A	99	ILE	0	0.028	0.016	10.969	-0.238	-0.238	0.000	0.000	0.000	0.000
46	A	100	SER	0	-0.077	-0.045	11.072	0.165	0.165	0.000	0.000	0.000	0.000
47	A	101	LYS	1	0.855	0.943	10.152	0.560	0.560	0.000	0.000	0.000	0.000
48	A	102	ASP	-1	-0.844	-0.920	5.111	-1.693	-1.593	0.000	-0.002	-0.099	0.000
49	A	103	PRO	0	-0.002	-0.004	2.875	-0.387	0.681	0.137	-0.304	-0.901	0.001
50	A	184	CYS	0	-0.011	-0.022	3.610	0.245	2.567	1.330	-0.826	-2.827	0.005
51	A	105	SER	0	-0.043	-0.011	5.865	-0.103	-0.103	0.000	0.000	0.000	0.000
52	A	106	ALA	0	-0.012	0.014	9.102	-0.137	-0.137	0.000	0.000	0.000	0.000
53	A	107	ARG	1	0.956	0.960	11.435	0.064	0.064	0.000	0.000	0.000	0.000
54	A	108	GLU	-1	-0.896	-0.966	14.952	0.126	0.126	0.000	0.000	0.000	0.000
55	A	109	GLU	-1	-0.835	-0.931	18.155	0.064	0.064	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.908	-0.925	14.370	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	111	TYR	0	-0.046	-0.066	14.089	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	112	ASP	-1	-0.875	-0.932	19.647	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.033	-0.021	22.575	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	114	LEU	0	0.023	-0.001	19.413	0.001	0.001	0.000	0.000	0.000	0.000
61	A	115	MET	0	-0.009	-0.003	21.472	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.904	0.963	24.735	0.102	0.102	0.000	0.000	0.000	0.000
63	A	117	LEU	0	-0.050	-0.036	25.670	0.004	0.004	0.000	0.000	0.000	0.000
64	A	118	GLY	0	0.042	0.015	26.277	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	119	HIS	0	-0.010	0.020	27.309	0.008	0.008	0.000	0.000	0.000	0.000
66	A	120	GLN	0	0.046	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	0.007	0.007	0.000	0.000	0.000	0.000
70	A	205	CYS	0	0.024	-0.024	33.559	0.006	0.006	0.000	0.000	0.000	0.000
71	A	125	ASP	-1	-0.892	-0.952	38.192	0.000	0.000	0.000	0.000	0.000	0.000
72	A	126	LYS	1	0.858	0.917	35.704	0.023	0.023	0.000	0.000	0.000	0.000
73	A	127	THR	0	0.016	0.017	30.582	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	128	VAL	0	-0.048	-0.027	30.348	0.009	0.009	0.000	0.000	0.000	0.000
75	A	129	PHE	0	0.026	0.005	26.199	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	130	TRP	0	-0.054	-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	24.094	0.013	0.013	0.000	0.000	0.000	0.000
78	A	132	LYS	1	0.924	0.958	20.480	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	133	THR	0	-0.021	-0.036	23.349	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	134	LYS	1	0.915	0.990	19.676	0.110	0.110	0.000	0.000	0.000	0.000
81	A	135	GLU	-1	-0.961	-0.980	22.122	-0.096	-0.096	0.000	0.000	0.000	0.000
82	A	136	NME	0	0.025	0.031	24.609	0.006	0.006	0.000	0.000	0.000	0.000
83	A	144	ACE	0	0.024	0.002	34.954	0.002	0.002	0.000	0.000	0.000	0.000
84	A	145	LYS	1	0.950	0.956	35.192	0.068	0.068	0.000	0.000	0.000	0.000
85	A	146	GLY	0	0.042	0.046	35.992	0.005	0.005	0.000	0.000	0.000	0.000
86	A	147	LEU	0	-0.075	-0.031	34.140	0.006	0.006	0.000	0.000	0.000	0.000
87	A	148	PHE	0	0.039	0.015	30.802	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	149	THR	0	0.018	0.012	27.077	0.012	0.012	0.000	0.000	0.000	0.000
89	A	150	LEU	0	0.059	0.031	21.534	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.744	-0.877	21.921	-0.051	-0.051	0.000	0.000	0.000	0.000
91	A	152	ASN	0	-0.050	-0.005	24.423	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	153	THR	0	-0.044	-0.017	25.635	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	154	LEU	0	0.045	0.001	26.258	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	155	LEU	0	-0.001	-0.015	22.255	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	156	GLY	0	0.027	0.013	21.482	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	157	TYR	0	-0.029	0.000	21.813	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	158	ILE	0	-0.050	-0.046	20.975	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	159	ALA	0	0.009	0.004	17.326	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	160	ASP	-1	-0.880	-0.940	17.122	-0.232	-0.232	0.000	0.000	0.000	0.000
100	A	161	ASP	-1	-0.916	-0.944	16.292	-0.318	-0.318	0.000	0.000	0.000	0.000
101	A	162	LEU	0	-0.123	-0.041	14.564	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	163	SER	0	-0.056	-0.036	8.990	0.072	0.072	0.000	0.000	0.000	0.000
103	A	164	TRP	0	-0.017	0.002	10.005	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	178	CYS	0	-0.033	-0.015	3.115	-4.000	-1.504	0.335	-1.041	-1.790	-0.008
105	A	166	GLY	0	0.038	0.037	7.978	-0.283	-0.283	0.000	0.000	0.000	0.000
106	A	167	LYS	1	0.978	0.978	6.269	1.878	1.878	0.000	0.000	0.000	0.000
107	A	168	VAL	0	0.053	0.040	7.406	0.517	0.517	0.000	0.000	0.000	0.000
108	A	169	GLY	0	-0.003	-0.001	9.597	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	170	SER	0	-0.042	-0.010	10.327	0.159	0.159	0.000	0.000	0.000	0.000
110	A	171	SER	0	0.024	0.000	12.276	0.020	0.020	0.000	0.000	0.000	0.000
111	A	172	GLU	-1	-0.983	-0.987	13.123	-0.978	-0.978	0.000	0.000	0.000	0.000
112	A	173	ILE	0	-0.029	-0.020	10.449	-0.175	-0.175	0.000	0.000	0.000	0.000
113	A	174	ASN	0	0.027	0.021	4.833	0.500	0.500	0.000	0.000	0.000	0.000
114	A	175	LEU	0	0.034	0.004	7.328	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	176	GLU	-1	-0.939	-0.952	4.604	-5.300	-5.113	0.000	-0.012	-0.175	0.000
116	A	177	SER	0	-0.038	-0.022	2.166	-6.854	-6.179	5.008	-2.570	-3.112	-0.020
117	A	179	PRO	0	-0.010	0.012	2.008	-4.621	-1.879	10.388	-4.071	-9.059	0.011
118	A	180	ASP	-1	-0.817	-0.920	2.908	1.209	-0.930	0.171	2.750	-0.782	0.001
119	A	181	ARG	1	0.930	0.941	5.605	0.162	0.162	0.000	0.000	0.000	0.000
120	A	182	ARG	1	0.902	0.942	7.627	-1.100	-1.100	0.000	0.000	0.000	0.000
121	A	183	ASN	0	0.005	0.008	2.402	-5.091	-2.252	5.189	-3.035	-4.994	-0.009
122	A	185	ASN	0	0.010	-0.003	5.663	-0.381	-0.381	0.000	0.000	0.000	0.000
123	A	186	SER	0	-0.066	-0.030	8.475	-0.167	-0.167	0.000	0.000	0.000	0.000
124	A	187	ASN	0	0.051	0.053	7.193	-0.644	-0.644	0.000	0.000	0.000	0.000
125	A	188	PHE	0	0.069	-0.006	8.801	-0.273	-0.273	0.000	0.000	0.000	0.000
126	A	189	VAL	0	0.045	0.064	9.755	-0.110	-0.110	0.000	0.000	0.000	0.000
127	A	190	SER	0	-0.035	-0.039	10.394	0.026	0.026	0.000	0.000	0.000	0.000
128	A	191	VAL	0	0.018	0.022	12.443	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	192	PHE	0	0.016	0.022	14.428	-0.065	-0.065	0.000	0.000	0.000	0.000
130	A	193	TRP	0	0.026	0.015	14.001	0.021	0.021	0.000	0.000	0.000	0.000
131	A	194	ASN	0	-0.075	-0.043	15.557	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	195	LEU	0	0.014	0.022	18.112	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	196	LEU	0	-0.005	-0.007	20.000	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	197	SER	0	0.017	0.001	20.446	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	198	LYS	1	0.894	0.964	22.267	-0.163	-0.163	0.000	0.000	0.000	0.000
136	A	199	ARG	1	0.897	0.934	24.375	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	200	PHE	0	-0.048	-0.023	25.650	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	201	ALA	0	-0.010	-0.008	26.926	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	202	GLU	-1	-0.864	-0.920	28.171	0.069	0.069	0.000	0.000	0.000	0.000
140	A	203	ASN	0	-0.070	-0.044	29.706	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	204	ALA	0	0.011	0.027	31.860	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	206	GLY	0	0.002	0.008	37.349	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	207	MET	0	-0.049	-0.018	38.879	0.008	0.008	0.000	0.000	0.000	0.000
144	A	208	VAL	0	0.054	0.035	33.237	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	209	GLN	0	0.033	0.010	33.756	0.006	0.006	0.000	0.000	0.000	0.000
146	A	210	VAL	0	0.028	0.014	28.756	0.000	0.000	0.000	0.000	0.000	0.000
147	A	211	PHE	0	-0.032	-0.015	30.007	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	212	LEU	0	0.010	-0.012	28.505	0.008	0.008	0.000	0.000	0.000	0.000
149	A	213	ASN	0	0.085	0.071	27.298	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	214	GLY	0	0.076	0.022	30.056	0.012	0.012	0.000	0.000	0.000	0.000
151	A	215	SER	0	-0.017	-0.048	30.470	0.005	0.005	0.000	0.000	0.000	0.000
152	A	216	ILE	0	-0.064	-0.039	26.067	0.006	0.006	0.000	0.000	0.000	0.000
153	A	217	SER	0	-0.019	-0.029	29.130	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	218	ASN	0	0.043	0.029	27.645	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	219	ALA	0	-0.018	-0.003	27.616	0.009	0.009	0.000	0.000	0.000	0.000
156	A	220	PHE	0	-0.026	-0.005	27.825	0.000	0.000	0.000	0.000	0.000	0.000
157	A	221	ASP	-1	-0.774	-0.859	22.554	0.290	0.290	0.000	0.000	0.000	0.000
158	A	222	LYS	1	1.021	0.985	24.810	-0.199	-0.199	0.000	0.000	0.000	0.000
159	A	223	THR	0	-0.077	-0.053	19.517	0.029	0.029	0.000	0.000	0.000	0.000
160	A	224	SER	0	-0.045	-0.021	19.550	0.032	0.032	0.000	0.000	0.000	0.000
161	A	225	THR	0	0.027	-0.011	18.464	0.031	0.031	0.000	0.000	0.000	0.000
162	A	226	PHE	0	0.071	0.039	20.736	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	227	GLY	0	-0.004	-0.002	24.242	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	228	ARG	1	0.886	0.952	17.344	-0.410	-0.410	0.000	0.000	0.000	0.000
165	A	229	VAL	0	-0.049	-0.030	20.298	0.006	0.006	0.000	0.000	0.000	0.000
166	A	230	GLU	-1	-0.839	-0.932	23.488	0.084	0.084	0.000	0.000	0.000	0.000
167	A	231	VAL	0	0.001	0.010	25.965	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	232	HIS	0	-0.038	-0.032	25.946	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	233	SER	0	-0.002	-0.001	26.296	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	234	LEU	0	-0.035	0.010	28.895	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	235	GLN	0	0.060	0.020	32.134	0.013	0.013	0.000	0.000	0.000	0.000
172	A	236	PRO	0	0.046	0.022	35.014	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	237	SER	0	-0.024	-0.006	38.034	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	238	LYS	1	0.865	0.945	35.235	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	239	VAL	0	-0.025	0.010	34.767	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	240	HIS	0	0.048	0.042	38.095	0.009	0.009	0.000	0.000	0.000	0.000
177	A	241	THR	0	-0.035	-0.035	39.799	0.004	0.004	0.000	0.000	0.000	0.000
178	A	242	LEU	0	0.011	0.017	32.369	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	243	LYS	1	0.837	0.903	36.542	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	244	ALA	0	0.021	0.003	34.140	0.000	0.000	0.000	0.000	0.000	0.000
181	A	245	TRP	0	-0.039	-0.030	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	246	VAL	0	0.011	0.011	33.580	0.003	0.003	0.000	0.000	0.000	0.000
183	A	247	ILE	0	-0.036	-0.023	32.655	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	248	HIS	0	-0.059	-0.037	33.956	0.007	0.007	0.000	0.000	0.000	0.000
185	A	249	ASP	-1	-0.829	-0.913	34.154	0.011	0.011	0.000	0.000	0.000	0.000
186	A	250	SER	0	-0.049	-0.038	36.727	0.005	0.005	0.000	0.000	0.000	0.000
187	A	251	GLY	0	0.003	0.013	38.403	0.001	0.001	0.000	0.000	0.000	0.000
188	A	252	LYS	1	0.865	0.950	35.472	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	253	THR	0	0.005	-0.018	38.178	0.000	0.000	0.000	0.000	0.000	0.000
190	A	254	PRO	0	0.037	0.015	36.484	0.004	0.004	0.000	0.000	0.000	0.000
191	A	255	ARG	1	0.819	0.925	30.950	-0.112	-0.112	0.000	0.000	0.000	0.000
192	A	256	ASP	-1	-0.791	-0.893	32.481	0.123	0.123	0.000	0.000	0.000	0.000
193	A	257	THR	0	0.016	-0.005	34.669	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	279	CYS	0	-0.013	-0.009	36.669	0.008	0.008	0.000	0.000	0.000	0.000
195	A	259	SER	0	-0.053	-0.030	38.409	0.001	0.001	0.000	0.000	0.000	0.000
196	A	260	GLY	0	0.005	0.037	36.402	0.003	0.003	0.000	0.000	0.000	0.000
197	A	261	SER	0	0.025	-0.010	33.959	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	262	SER	0	0.052	0.042	30.017	0.001	0.001	0.000	0.000	0.000	0.000
199	A	263	ILE	0	0.055	0.012	32.378	0.002	0.002	0.000	0.000	0.000	0.000
200	A	264	ASN	0	-0.011	0.002	34.368	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	265	GLU	-1	-0.952	-0.980	30.190	0.186	0.186	0.000	0.000	0.000	0.000
202	A	266	LEU	0	-0.048	-0.006	30.962	0.002	0.002	0.000	0.000	0.000	0.000
203	A	267	GLN	0	0.060	0.020	33.006	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	268	LEU	0	-0.012	-0.015	35.341	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	269	ILE	0	-0.049	-0.003	29.568	0.001	0.001	0.000	0.000	0.000	0.000
206	A	270	LEU	0	-0.017	-0.009	33.754	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	271	ARG	1	0.940	0.959	36.146	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	272	GLY	0	-0.002	0.022	36.909	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	273	LYS	1	0.837	0.925	31.568	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	274	ASN	0	-0.043	-0.026	38.163	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	275	ILE	0	-0.027	0.004	35.994	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	276	LYS	1	0.929	0.966	39.926	-0.036	-0.036	0.000	0.000	0.000	0.000
213	A	277	PHE	0	0.061	0.018	35.206	0.001	0.001	0.000	0.000	0.000	0.000
214	A	278	THR	0	-0.046	-0.019	39.023	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	280	GLN	0	0.012	0.000	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	281	GLU	-1	-0.753	-0.875	38.231	0.060	0.060	0.000	0.000	0.000	0.000
217	A	282	ASN	0	-0.072	-0.050	38.105	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	283	TYR	0	0.025	0.044	37.622	0.001	0.001	0.000	0.000	0.000	0.000
219	A	284	ARG	1	0.963	0.964	35.362	0.006	0.006	0.000	0.000	0.000	0.000
220	A	1	NME	0	0.027	0.030	37.419	0.001	0.001	0.000	0.000	0.000	0.000

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