FMO DATABASE

FMODB ID: GNKJ1

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	OptAll
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	-2690515.744735
FMO2-HF: Nuclear repulsion	2600509.329003
FMO2-HF: Total energy	-90006.415731
FMO2-MP2: Total energy	-90264.151611

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.
-31.043	-12.787	18.096	-10.145	-26.207	-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 : 0.000 / q_NPA : -0.011

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	0.003	0.014	2.761	-1.641	1.167	0.076	-1.401	-1.484	0.001
4	A	57	LYS	1	0.858	0.929	4.229	-0.940	-0.825	-0.001	-0.030	-0.084	0.000
5	A	58	GLY	0	0.050	0.037	5.740	-0.297	-0.297	0.000	0.000	0.000	0.000
6	A	59	SER	0	-0.037	-0.037	6.588	0.939	0.939	0.000	0.000	0.000	0.000
7	A	60	THR	0	-0.034	-0.024	9.012	0.081	0.081	0.000	0.000	0.000	0.000
8	A	61	VAL	0	0.059	0.019	12.622	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	62	ASP	-1	-0.830	-0.915	14.685	-0.604	-0.604	0.000	0.000	0.000	0.000
10	A	63	PHE	0	0.009	0.008	14.162	0.079	0.079	0.000	0.000	0.000	0.000
11	A	64	GLN	0	0.055	0.005	15.601	0.082	0.082	0.000	0.000	0.000	0.000
12	A	65	GLU	-1	-0.935	-0.964	18.538	-0.399	-0.399	0.000	0.000	0.000	0.000
13	A	66	ILE	0	-0.069	-0.030	17.447	0.073	0.073	0.000	0.000	0.000	0.000
14	A	67	ILE	0	0.026	0.014	18.066	0.064	0.064	0.000	0.000	0.000	0.000
15	A	68	LEU	0	-0.022	-0.005	20.970	0.045	0.045	0.000	0.000	0.000	0.000
16	A	69	ARG	1	0.969	0.986	23.170	0.393	0.393	0.000	0.000	0.000	0.000
17	A	70	ARG	1	0.828	0.931	19.324	0.362	0.362	0.000	0.000	0.000	0.000
18	A	71	CYS	0	0.059	0.023	24.771	0.030	0.030	0.000	0.000	0.000	0.000
19	A	72	TYR	0	0.014	-0.018	26.441	0.020	0.020	0.000	0.000	0.000	0.000
20	A	73	THR	0	-0.038	-0.032	28.547	0.017	0.017	0.000	0.000	0.000	0.000
21	A	74	TYR	0	0.008	-0.026	28.019	0.016	0.016	0.000	0.000	0.000	0.000
22	A	75	ILE	0	-0.011	-0.014	29.948	0.011	0.011	0.000	0.000	0.000	0.000
23	A	76	ARG	1	0.906	0.963	32.434	0.193	0.193	0.000	0.000	0.000	0.000
24	A	77	VAL	0	-0.040	-0.009	33.405	0.006	0.006	0.000	0.000	0.000	0.000
25	A	78	VAL	0	-0.059	-0.012	29.791	0.008	0.008	0.000	0.000	0.000	0.000
26	A	79	GLN	0	-0.058	-0.050	32.845	0.014	0.014	0.000	0.000	0.000	0.000
27	A	80	PRO	0	0.014	0.016	34.701	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	81	GLU	-1	-0.876	-0.927	37.121	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	82	LEU	0	-0.035	-0.014	30.914	0.004	0.004	0.000	0.000	0.000	0.000
30	A	83	GLY	0	0.015	0.004	33.799	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	84	ASP	-1	-0.865	-0.901	35.340	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	85	ARG	1	0.745	0.860	30.089	0.116	0.116	0.000	0.000	0.000	0.000
33	A	86	ASP	-1	-0.773	-0.890	30.210	-0.223	-0.223	0.000	0.000	0.000	0.000
34	A	88	GLN	0	0.039	0.037	24.015	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	89	LYS	1	0.892	0.923	25.217	0.171	0.171	0.000	0.000	0.000	0.000
36	A	90	ILE	0	-0.002	0.010	22.995	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	91	LYS	1	0.932	0.965	20.880	0.396	0.396	0.000	0.000	0.000	0.000
38	A	92	LYS	1	0.801	0.896	20.176	0.370	0.370	0.000	0.000	0.000	0.000
39	A	93	ALA	0	0.021	0.007	20.048	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	94	PHE	0	-0.013	-0.013	15.787	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	95	THR	0	-0.007	-0.016	15.728	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	96	ASP	-1	-0.804	-0.886	15.107	-0.513	-0.513	0.000	0.000	0.000	0.000
43	A	97	ALA	0	-0.011	0.010	15.937	0.004	0.004	0.000	0.000	0.000	0.000
44	A	98	PHE	0	-0.020	-0.016	10.182	0.047	0.047	0.000	0.000	0.000	0.000
45	A	99	ILE	0	0.026	0.022	10.677	-0.219	-0.219	0.000	0.000	0.000	0.000
46	A	100	SER	0	-0.066	-0.028	11.029	0.179	0.179	0.000	0.000	0.000	0.000
47	A	101	LYS	1	0.797	0.895	10.197	0.407	0.407	0.000	0.000	0.000	0.000
48	A	102	ASP	-1	-0.798	-0.914	4.873	-1.742	-1.615	-0.001	-0.004	-0.121	0.000
49	A	103	PRO	0	-0.043	-0.011	2.493	-0.833	0.645	0.933	-0.607	-1.804	0.003
50	A	104	CYS	0	0.016	0.008	3.439	0.320	2.349	1.334	-0.768	-2.595	0.007
51	A	105	SER	0	-0.033	-0.010	5.707	-0.148	-0.148	0.000	0.000	0.000	0.000
52	A	106	ALA	0	-0.015	0.016	8.872	-0.086	-0.086	0.000	0.000	0.000	0.000
53	A	107	ARG	1	0.818	0.872	11.130	0.092	0.092	0.000	0.000	0.000	0.000
54	A	108	GLU	-1	-0.757	-0.867	14.699	0.050	0.050	0.000	0.000	0.000	0.000
55	A	109	GLU	-1	-0.728	-0.869	18.100	0.027	0.027	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.864	-0.905	13.838	-0.173	-0.173	0.000	0.000	0.000	0.000
57	A	111	TYR	0	-0.021	-0.044	13.703	-0.113	-0.113	0.000	0.000	0.000	0.000
58	A	112	ASP	-1	-0.865	-0.922	19.219	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.049	-0.031	22.330	0.001	0.001	0.000	0.000	0.000	0.000
60	A	114	LEU	0	0.015	0.003	19.228	0.002	0.002	0.000	0.000	0.000	0.000
61	A	115	MET	0	0.009	-0.001	20.526	0.008	0.008	0.000	0.000	0.000	0.000
62	A	116	LYS	1	0.936	0.981	24.448	0.109	0.109	0.000	0.000	0.000	0.000
63	A	117	LEU	0	-0.038	-0.021	25.091	0.005	0.005	0.000	0.000	0.000	0.000
64	A	118	GLY	0	0.033	-0.004	26.081	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	119	HIS	0	-0.018	0.019	27.098	0.009	0.009	0.000	0.000	0.000	0.000
66	A	120	GLN	0	0.036	-0.007	29.509	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	121	THR	0	-0.015	-0.003	30.941	0.008	0.008	0.000	0.000	0.000	0.000
68	A	122	VAL	0	-0.027	0.000	30.988	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	123	PRO	0	0.026	0.008	33.857	0.006	0.006	0.000	0.000	0.000	0.000
70	A	124	CYS	0	0.019	-0.003	33.135	0.005	0.005	0.000	0.000	0.000	0.000
71	A	125	ASP	-1	-0.849	-0.923	38.389	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	126	LYS	1	0.802	0.901	35.917	0.025	0.025	0.000	0.000	0.000	0.000
73	A	127	THR	0	0.036	0.026	30.750	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	128	VAL	0	-0.054	-0.029	30.318	0.008	0.008	0.000	0.000	0.000	0.000
75	A	129	PHE	0	0.036	0.010	26.230	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	130	TRP	0	-0.055	-0.042	19.914	0.011	0.011	0.000	0.000	0.000	0.000
77	A	131	SER	0	0.036	0.022	24.067	0.012	0.012	0.000	0.000	0.000	0.000
78	A	132	LYS	1	0.923	0.961	19.695	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	133	THR	0	-0.041	-0.048	23.161	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	134	LYS	1	0.873	0.958	19.923	0.108	0.108	0.000	0.000	0.000	0.000
81	A	135	GLU	-1	-0.861	-0.910	20.725	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	145	LYS	1	0.994	0.986	35.015	0.076	0.076	0.000	0.000	0.000	0.000
83	A	146	GLY	0	0.011	0.003	36.497	0.005	0.005	0.000	0.000	0.000	0.000
84	A	147	LEU	0	-0.058	-0.024	34.003	0.006	0.006	0.000	0.000	0.000	0.000
85	A	148	PHE	0	0.019	0.003	30.828	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	149	THR	0	0.004	-0.014	26.664	0.009	0.009	0.000	0.000	0.000	0.000
87	A	150	LEU	0	0.045	0.027	21.115	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	151	GLU	-1	-0.765	-0.886	21.852	-0.069	-0.069	0.000	0.000	0.000	0.000
89	A	152	ASN	0	-0.038	0.012	24.315	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	153	THR	0	0.012	0.018	25.270	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	154	LEU	0	0.012	0.012	26.030	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	155	LEU	0	0.006	-0.010	22.343	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	156	GLY	0	0.040	0.025	21.377	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	157	TYR	0	0.015	0.014	21.397	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	158	ILE	0	-0.075	-0.049	20.819	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	159	ALA	0	0.026	0.014	17.318	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	160	ASP	-1	-0.880	-0.945	16.906	-0.234	-0.234	0.000	0.000	0.000	0.000
98	A	161	ASP	-1	-0.895	-0.949	15.715	-0.400	-0.400	0.000	0.000	0.000	0.000
99	A	162	LEU	0	-0.054	-0.004	14.252	-0.096	-0.096	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.066	-0.043	8.787	0.090	0.090	0.000	0.000	0.000	0.000
101	A	164	TRP	0	0.007	-0.001	9.544	-0.145	-0.145	0.000	0.000	0.000	0.000
102	A	165	CYS	0	-0.049	-0.009	2.897	-4.809	-1.971	0.878	-1.258	-2.458	-0.007
103	A	166	GLY	0	0.068	0.047	7.585	-0.262	-0.262	0.000	0.000	0.000	0.000
104	A	167	LYS	1	0.843	0.905	4.943	3.635	3.635	0.000	0.000	0.000	0.000
105	A	168	VAL	0	0.040	0.023	6.739	0.524	0.524	0.000	0.000	0.000	0.000
106	A	169	GLY	0	-0.006	0.005	9.320	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	170	SER	0	-0.040	-0.018	9.824	0.173	0.173	0.000	0.000	0.000	0.000
108	A	171	SER	0	0.018	-0.008	11.670	0.031	0.031	0.000	0.000	0.000	0.000
109	A	172	GLU	-1	-0.990	-0.987	12.635	-0.894	-0.894	0.000	0.000	0.000	0.000
110	A	173	ILE	0	-0.014	-0.004	10.147	-0.229	-0.229	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.007	-0.028	3.322	1.399	1.692	0.006	-0.049	-0.250	0.000
112	A	175	LEU	0	0.006	-0.004	6.427	-0.463	-0.463	0.000	0.000	0.000	0.000
113	A	176	GLU	-1	-0.836	-0.885	4.398	-6.187	-5.990	-0.001	-0.019	-0.176	0.000
114	A	177	SER	0	0.022	0.005	2.305	-6.989	-4.456	3.337	-2.378	-3.493	-0.020
115	A	179	PRO	0	0.009	0.013	2.183	-5.812	-2.203	8.773	-3.157	-9.226	0.012
116	A	180	ASP	-1	-0.798	-0.911	2.982	0.381	-0.752	0.098	1.722	-0.686	0.001
117	A	181	ARG	1	0.922	0.950	5.661	0.205	0.205	0.000	0.000	0.000	0.000
118	A	182	ARG	1	0.887	0.938	7.716	-0.898	-0.898	0.000	0.000	0.000	0.000
119	A	183	ASN	0	-0.015	-0.007	2.550	-4.516	-1.154	2.664	-2.196	-3.830	-0.008
120	A	185	ASN	0	0.008	0.001	5.893	-0.203	-0.203	0.000	0.000	0.000	0.000
121	A	186	SER	0	-0.033	-0.027	7.793	-0.087	-0.087	0.000	0.000	0.000	0.000
122	A	187	ASN	0	0.043	0.041	6.994	-0.593	-0.593	0.000	0.000	0.000	0.000
123	A	188	PHE	0	0.061	0.009	8.220	-0.269	-0.269	0.000	0.000	0.000	0.000
124	A	189	VAL	0	0.020	0.046	9.349	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	190	SER	0	-0.009	-0.023	9.824	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	191	VAL	0	-0.017	0.013	12.068	-0.070	-0.070	0.000	0.000	0.000	0.000
127	A	192	PHE	0	0.003	0.012	14.329	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	193	TRP	0	0.028	0.019	13.995	0.004	0.004	0.000	0.000	0.000	0.000
129	A	194	ASN	0	-0.064	-0.044	15.181	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	195	LEU	0	-0.006	0.018	18.235	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	196	LEU	0	0.013	0.007	19.859	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	197	SER	0	-0.012	-0.032	20.973	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	198	LYS	1	0.773	0.885	21.887	-0.097	-0.097	0.000	0.000	0.000	0.000
134	A	199	ARG	1	0.790	0.861	23.676	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	200	PHE	0	0.002	0.006	25.542	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	201	ALA	0	-0.002	-0.010	26.854	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	202	GLU	-1	-0.801	-0.867	26.805	0.036	0.036	0.000	0.000	0.000	0.000
138	A	203	ASN	0	-0.036	-0.041	29.514	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	204	ALA	0	0.038	0.043	31.383	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	206	GLY	0	0.004	0.018	36.939	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	207	MET	0	-0.089	-0.041	38.885	0.007	0.007	0.000	0.000	0.000	0.000
142	A	208	VAL	0	0.066	0.023	33.425	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	209	GLN	0	0.027	0.004	33.754	0.007	0.007	0.000	0.000	0.000	0.000
144	A	210	VAL	0	0.005	0.006	28.708	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	211	PHE	0	-0.009	0.006	29.910	0.001	0.001	0.000	0.000	0.000	0.000
146	A	212	LEU	0	0.011	-0.010	28.758	0.005	0.005	0.000	0.000	0.000	0.000
147	A	213	ASN	0	0.054	0.042	26.846	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	214	GLY	0	0.074	0.030	29.734	0.011	0.011	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.007	-0.020	29.964	0.005	0.005	0.000	0.000	0.000	0.000
150	A	216	ILE	0	-0.039	-0.027	25.954	0.006	0.006	0.000	0.000	0.000	0.000
151	A	217	SER	0	-0.024	-0.033	29.487	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	218	ASN	0	-0.015	-0.007	27.553	0.000	0.000	0.000	0.000	0.000	0.000
153	A	219	ALA	0	-0.011	0.011	27.699	0.005	0.005	0.000	0.000	0.000	0.000
154	A	220	PHE	0	-0.025	-0.005	27.864	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	221	ASP	-1	-0.730	-0.851	22.217	0.227	0.227	0.000	0.000	0.000	0.000
156	A	222	LYS	1	0.869	0.941	24.814	-0.158	-0.158	0.000	0.000	0.000	0.000
157	A	223	THR	0	-0.060	-0.038	19.504	0.022	0.022	0.000	0.000	0.000	0.000
158	A	224	SER	0	-0.005	-0.025	19.838	0.019	0.019	0.000	0.000	0.000	0.000
159	A	225	THR	0	0.027	-0.006	18.561	0.019	0.019	0.000	0.000	0.000	0.000
160	A	226	PHE	0	0.073	0.042	20.910	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	227	GLY	0	-0.005	-0.011	24.441	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	228	ARG	1	0.823	0.935	17.841	-0.296	-0.296	0.000	0.000	0.000	0.000
163	A	229	VAL	0	-0.019	-0.011	20.522	0.011	0.011	0.000	0.000	0.000	0.000
164	A	230	GLU	-1	-0.818	-0.887	23.796	0.045	0.045	0.000	0.000	0.000	0.000
165	A	231	VAL	0	0.021	0.004	26.237	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	232	HIS	0	-0.017	-0.020	25.948	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	233	SER	0	-0.009	-0.013	26.352	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	234	LEU	0	-0.051	-0.006	28.949	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	235	GLN	0	0.069	0.044	31.724	0.006	0.006	0.000	0.000	0.000	0.000
170	A	236	PRO	0	0.044	0.017	34.823	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	237	SER	0	-0.031	-0.007	38.041	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	238	LYS	1	0.778	0.880	34.355	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	239	VAL	0	-0.012	0.013	34.397	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	240	HIS	0	0.071	0.066	37.809	0.009	0.009	0.000	0.000	0.000	0.000
175	A	241	THR	0	-0.030	-0.043	39.534	0.005	0.005	0.000	0.000	0.000	0.000
176	A	242	LEU	0	0.003	0.013	32.419	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	243	LYS	1	0.827	0.900	36.370	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	244	ALA	0	0.017	0.009	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	245	TRP	0	-0.035	-0.034	33.970	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	246	VAL	0	0.024	0.009	33.446	0.001	0.001	0.000	0.000	0.000	0.000
181	A	247	ILE	0	-0.020	-0.010	32.325	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	248	HIS	0	-0.039	-0.033	33.662	0.006	0.006	0.000	0.000	0.000	0.000
183	A	249	ASP	-1	-0.836	-0.927	33.258	0.007	0.007	0.000	0.000	0.000	0.000
184	A	250	SER	0	-0.026	-0.028	36.362	0.004	0.004	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.000	0.017	38.592	0.000	0.000	0.000	0.000	0.000	0.000
186	A	252	LYS	1	0.819	0.895	35.078	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	253	THR	0	0.039	0.025	37.996	0.001	0.001	0.000	0.000	0.000	0.000
188	A	254	PRO	0	0.040	0.031	36.449	0.003	0.003	0.000	0.000	0.000	0.000
189	A	255	ARG	1	0.866	0.929	31.709	-0.094	-0.094	0.000	0.000	0.000	0.000
190	A	256	ASP	-1	-0.766	-0.867	32.538	0.097	0.097	0.000	0.000	0.000	0.000
191	A	257	THR	0	-0.027	-0.021	34.658	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	258	CYS	0	-0.017	-0.008	36.730	0.006	0.006	0.000	0.000	0.000	0.000
193	A	259	SER	0	-0.027	-0.001	38.515	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	260	GLY	0	0.006	0.025	36.273	0.003	0.003	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.005	-0.015	34.485	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	262	SER	0	0.011	0.006	29.939	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	263	ILE	0	0.055	0.004	32.373	0.001	0.001	0.000	0.000	0.000	0.000
198	A	264	ASN	0	0.025	0.013	34.250	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	265	GLU	-1	-0.842	-0.923	29.982	0.147	0.147	0.000	0.000	0.000	0.000
200	A	266	LEU	0	-0.040	-0.001	30.960	0.000	0.000	0.000	0.000	0.000	0.000
201	A	267	GLN	0	0.017	0.015	33.167	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	268	LEU	0	0.001	-0.011	35.604	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	269	ILE	0	-0.019	0.001	29.811	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	270	LEU	0	-0.024	-0.001	33.823	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	271	ARG	1	0.928	0.943	36.280	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	272	GLY	0	0.009	0.018	37.066	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	273	LYS	1	0.772	0.870	31.644	-0.074	-0.074	0.000	0.000	0.000	0.000
208	A	274	ASN	0	-0.045	-0.023	38.095	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	275	ILE	0	-0.023	0.006	35.827	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	276	LYS	1	0.839	0.921	39.779	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	277	PHE	0	0.065	0.012	35.358	0.000	0.000	0.000	0.000	0.000	0.000
212	A	278	THR	0	-0.029	-0.003	39.165	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	280	GLN	0	0.030	0.025	38.402	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	281	GLU	-1	-0.737	-0.858	38.013	0.045	0.045	0.000	0.000	0.000	0.000
215	A	282	ASN	0	-0.045	-0.027	37.883	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	283	TYR	0	0.050	0.030	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	284	ARG	1	0.923	0.973	35.263	0.009	0.009	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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