FMO DATABASE

FMODB ID: JQRK9

Calculation Name: 1X1O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X1O

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJM3

Base Structure: X-ray

Registration Date: 2023-09-23

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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3314290.929492
FMO2-HF: Nuclear repulsion	3212826.289228
FMO2-HF: Total energy	-101464.640264
FMO2-MP2: Total energy	-101769.193259

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:10:TRP)

Summations of interaction energy for fragment #1(A:10: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.
-17.762	-10.023	22.785	-7.004	-23.517	0.01

Interaction energy analysis for fragmet #1(A:10:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / 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	12	GLY	0	0.059	0.025	2.037	-3.332	-1.956	3.499	-1.883	-2.993	0.005
4	A	13	GLY	0	0.013	0.007	3.208	-0.035	-0.085	-0.005	0.369	-0.314	-0.001
5	A	14	LEU	0	-0.028	-0.008	2.101	-1.960	-0.224	3.923	-1.281	-4.377	0.007
6	A	15	GLU	-1	-0.764	-0.872	3.865	-0.464	-0.048	0.006	-0.107	-0.314	0.000
7	A	16	GLU	-1	-0.876	-0.961	6.864	-2.217	-2.217	0.000	0.000	0.000	0.000
8	A	17	ALA	0	-0.027	-0.010	6.266	0.373	0.373	0.000	0.000	0.000	0.000
9	A	18	LEU	0	0.004	-0.002	6.981	0.396	0.396	0.000	0.000	0.000	0.000
10	A	19	ARG	1	0.935	0.978	9.412	1.195	1.195	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.048	-0.040	11.480	0.141	0.141	0.000	0.000	0.000	0.000
12	A	21	TRP	0	0.034	0.002	6.499	0.009	0.009	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.040	0.029	13.337	0.074	0.074	0.000	0.000	0.000	0.000
14	A	23	ARG	1	0.911	0.974	14.666	0.694	0.694	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-1.026	-1.011	16.037	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.937	-0.967	17.899	-0.153	-0.153	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.031	-0.013	18.977	0.020	0.020	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.014	0.004	20.774	0.018	0.018	0.000	0.000	0.000	0.000
19	A	28	GLN	0	-0.059	-0.043	22.568	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.001	-0.002	24.497	0.002	0.002	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.809	-0.871	24.533	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.016	-0.009	26.176	0.010	0.010	0.000	0.000	0.000	0.000
23	A	32	THR	0	0.027	0.002	29.521	0.006	0.006	0.000	0.000	0.000	0.000
24	A	33	SER	0	-0.002	-0.036	27.181	0.014	0.014	0.000	0.000	0.000	0.000
25	A	34	LEU	0	-0.070	-0.029	28.387	0.004	0.004	0.000	0.000	0.000	0.000
26	A	35	LEU	0	-0.069	-0.020	31.235	0.005	0.005	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.026	-0.013	33.299	0.006	0.006	0.000	0.000	0.000	0.000
28	A	37	VAL	0	-0.011	0.011	30.248	0.008	0.008	0.000	0.000	0.000	0.000
29	A	38	PRO	0	0.001	0.007	32.626	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.925	-0.982	29.339	-0.153	-0.153	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.883	-0.936	30.299	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	41	LEU	0	-0.060	-0.008	32.159	0.008	0.008	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.939	-0.975	28.213	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	43	GLY	0	-0.041	-0.023	27.709	0.007	0.007	0.000	0.000	0.000	0.000
35	A	44	GLU	-1	-0.847	-0.906	26.440	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.003	-0.012	23.835	0.004	0.004	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.021	-0.009	22.515	0.003	0.003	0.000	0.000	0.000	0.000
38	A	47	ILE	0	0.002	0.009	16.788	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	48	LEU	0	-0.028	-0.015	20.536	0.018	0.018	0.000	0.000	0.000	0.000
40	A	49	ALA	0	0.025	0.013	19.772	0.000	0.000	0.000	0.000	0.000	0.000
41	A	50	LYS	1	0.901	0.945	21.152	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.822	-0.897	20.936	0.159	0.159	0.000	0.000	0.000	0.000
43	A	52	GLY	0	-0.004	-0.002	21.426	0.011	0.011	0.000	0.000	0.000	0.000
44	A	53	GLY	0	0.000	-0.010	18.211	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.100	-0.051	12.455	0.000	0.000	0.000	0.000	0.000	0.000
46	A	55	LEU	0	0.054	0.031	12.843	0.004	0.004	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.012	-0.018	7.769	0.081	0.081	0.000	0.000	0.000	0.000
48	A	57	GLY	0	-0.003	-0.012	6.964	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	58	LEU	0	0.017	0.012	7.951	-0.106	-0.106	0.000	0.000	0.000	0.000
50	A	59	TRP	0	0.013	-0.002	2.656	-3.102	-1.217	3.334	-0.971	-4.248	0.001
51	A	60	VAL	0	-0.041	-0.013	5.789	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.013	-0.015	8.564	-0.271	-0.271	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.913	-0.953	11.175	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.828	0.900	8.599	0.731	0.731	0.000	0.000	0.000	0.000
55	A	64	VAL	0	-0.014	0.001	11.100	-0.117	-0.117	0.000	0.000	0.000	0.000
56	A	65	PHE	0	0.030	0.009	13.258	-0.038	-0.038	0.000	0.000	0.000	0.000
57	A	66	ALA	0	-0.010	0.005	13.514	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.129	-0.066	10.836	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.014	0.010	15.277	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	69	ASP	-1	-0.795	-0.892	18.571	-0.212	-0.212	0.000	0.000	0.000	0.000
61	A	70	PRO	0	-0.027	-0.011	17.784	0.016	0.016	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.775	0.882	18.783	0.198	0.198	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.061	-0.018	19.306	0.037	0.037	0.000	0.000	0.000	0.000
64	A	73	ALA	0	-0.001	0.004	18.954	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	74	PHE	0	-0.006	-0.005	14.003	0.029	0.029	0.000	0.000	0.000	0.000
66	A	75	THR	0	-0.013	-0.020	16.712	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	76	PRO	0	0.006	0.002	14.159	0.014	0.014	0.000	0.000	0.000	0.000
68	A	77	LEU	0	-0.018	-0.009	16.805	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	78	VAL	0	-0.026	-0.004	15.528	0.005	0.005	0.000	0.000	0.000	0.000
70	A	79	ALA	0	-0.005	0.001	14.404	0.010	0.010	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.677	-0.815	7.179	0.924	0.924	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.024	-0.009	11.140	0.048	0.048	0.000	0.000	0.000	0.000
73	A	82	ALA	0	-0.039	0.008	11.699	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	83	ARG	1	0.813	0.884	15.381	-0.324	-0.324	0.000	0.000	0.000	0.000
75	A	84	VAL	0	-0.012	0.003	17.637	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	85	ALA	0	0.019	0.007	20.089	0.001	0.001	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.909	-0.950	23.075	0.117	0.117	0.000	0.000	0.000	0.000
78	A	87	GLY	0	-0.032	-0.011	24.711	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	88	THR	0	-0.049	-0.046	20.885	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.906	-0.962	21.820	0.083	0.083	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.003	-0.013	16.726	0.012	0.012	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.017	-0.010	16.606	0.023	0.023	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.922	0.988	18.783	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	93	VAL	0	0.014	0.018	19.854	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.858	0.892	21.494	0.015	0.015	0.000	0.000	0.000	0.000
86	A	95	GLY	0	0.088	0.047	23.059	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.046	0.029	23.942	0.014	0.014	0.000	0.000	0.000	0.000
88	A	97	LEU	0	0.048	0.023	25.258	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.881	0.921	26.172	0.136	0.136	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.063	0.031	22.721	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	100	ILE	0	-0.041	-0.013	21.415	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.017	-0.024	21.795	0.009	0.009	0.000	0.000	0.000	0.000
93	A	102	ALA	0	-0.002	0.014	21.349	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.038	0.013	17.983	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	104	GLU	-1	-0.925	-0.966	17.263	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	105	ARG	1	0.973	0.994	18.011	0.064	0.064	0.000	0.000	0.000	0.000
97	A	106	LEU	0	0.052	0.019	12.011	0.029	0.029	0.000	0.000	0.000	0.000
98	A	107	ALA	0	0.007	0.007	13.423	0.048	0.048	0.000	0.000	0.000	0.000
99	A	108	LEU	0	0.023	-0.004	13.333	0.082	0.082	0.000	0.000	0.000	0.000
100	A	109	ASN	0	-0.094	-0.016	13.927	0.060	0.060	0.000	0.000	0.000	0.000
101	A	110	LEU	0	0.050	0.011	8.184	0.043	0.043	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.001	0.011	10.300	0.095	0.095	0.000	0.000	0.000	0.000
103	A	112	GLN	0	0.028	0.017	11.933	0.044	0.044	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.842	0.915	9.852	-0.141	-0.141	0.000	0.000	0.000	0.000
105	A	114	LEU	0	-0.025	-0.030	5.709	0.047	0.047	0.000	0.000	0.000	0.000
106	A	115	SER	0	0.053	0.015	9.203	0.059	0.059	0.000	0.000	0.000	0.000
107	A	116	GLY	0	0.043	0.041	12.124	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	ILE	0	-0.068	-0.027	9.088	0.000	0.000	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.007	0.003	10.102	0.019	0.019	0.000	0.000	0.000	0.000
110	A	119	THR	0	0.031	0.004	11.794	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.014	0.005	15.208	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.025	-0.032	12.513	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.874	0.930	13.436	-0.546	-0.546	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.011	0.012	16.496	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	124	TYR	0	-0.006	-0.027	17.833	-0.030	-0.030	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.019	-0.008	15.751	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.833	-0.905	19.061	0.311	0.311	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.041	-0.004	21.901	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	128	LEU	0	-0.032	-0.025	20.968	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.019	0.036	23.984	0.003	0.003	0.000	0.000	0.000	0.000
121	A	130	GLY	0	-0.016	-0.005	24.911	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	131	THR	0	-0.056	-0.035	25.506	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.881	0.935	25.091	-0.264	-0.264	0.000	0.000	0.000	0.000
124	A	133	ALA	0	-0.041	-0.003	23.522	0.025	0.025	0.000	0.000	0.000	0.000
125	A	134	GLN	0	0.010	0.012	18.075	0.087	0.087	0.000	0.000	0.000	0.000
126	A	135	ILE	0	0.036	0.025	15.347	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.015	-0.004	14.980	0.084	0.084	0.000	0.000	0.000	0.000
128	A	137	ASP	-1	-0.713	-0.809	10.198	0.862	0.862	0.000	0.000	0.000	0.000
129	A	138	THR	0	0.036	-0.002	13.116	-0.073	-0.073	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.921	0.957	12.721	-0.137	-0.137	0.000	0.000	0.000	0.000
131	A	140	LYS	1	0.925	0.978	14.366	-0.237	-0.237	0.000	0.000	0.000	0.000
132	A	141	THR	0	0.052	0.042	9.992	0.050	0.050	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.004	-0.040	10.634	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	143	PRO	0	-0.038	-0.022	10.263	-0.066	-0.066	0.000	0.000	0.000	0.000
135	A	144	GLY	0	0.037	0.022	9.183	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	145	LEU	0	0.063	0.028	6.330	-0.354	-0.354	0.000	0.000	0.000	0.000
137	A	146	ARG	1	0.821	0.918	6.145	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	147	ALA	0	0.006	-0.003	2.450	-0.881	-0.335	1.649	-0.674	-1.520	0.005
139	A	148	LEU	0	0.040	0.016	2.030	-1.838	-0.991	6.903	-2.523	-5.227	0.000
140	A	149	GLU	-1	-0.678	-0.792	2.966	1.792	0.528	0.001	1.511	-0.247	-0.001
141	A	150	LYS	1	0.790	0.890	5.428	-0.985	-0.985	0.000	0.000	0.000	0.000
142	A	151	TYR	0	-0.061	-0.065	2.393	-2.670	-0.963	3.469	-1.280	-3.896	-0.007
143	A	152	ALA	0	0.044	0.024	4.244	-0.164	-0.022	0.000	-0.043	-0.099	0.000
144	A	153	VAL	0	-0.006	-0.002	6.863	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.885	0.930	3.780	-4.663	-4.265	0.006	-0.122	-0.282	0.001
146	A	155	VAL	0	-0.022	0.022	6.161	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	156	GLY	0	-0.005	-0.006	8.812	-0.103	-0.103	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.022	-0.012	11.374	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	158	GLY	0	-0.003	0.003	12.236	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	159	ARG	1	0.873	0.927	11.856	-0.765	-0.765	0.000	0.000	0.000	0.000
151	A	160	ASN	0	-0.099	-0.053	8.303	0.336	0.336	0.000	0.000	0.000	0.000
152	A	161	HIS	0	0.071	0.057	11.688	0.028	0.028	0.000	0.000	0.000	0.000
153	A	162	ARG	1	0.883	0.926	12.465	-0.161	-0.161	0.000	0.000	0.000	0.000
154	A	163	TYR	0	-0.018	-0.018	5.466	-0.245	-0.245	0.000	0.000	0.000	0.000
155	A	164	GLY	0	-0.038	-0.046	11.497	-0.148	-0.148	0.000	0.000	0.000	0.000
156	A	165	LEU	0	-0.085	-0.050	14.034	0.029	0.029	0.000	0.000	0.000	0.000
157	A	166	PHE	0	0.037	0.015	11.358	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	167	ASP	-1	-0.770	-0.881	13.645	0.600	0.600	0.000	0.000	0.000	0.000
159	A	168	GLY	0	0.038	0.018	16.979	0.069	0.069	0.000	0.000	0.000	0.000
160	A	169	ILE	0	-0.017	0.007	19.328	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	170	LEU	0	-0.027	-0.027	19.495	0.015	0.015	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.037	-0.007	23.020	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	172	LYS	1	0.862	0.898	20.934	-0.177	-0.177	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.808	-0.902	26.070	0.080	0.080	0.000	0.000	0.000	0.000
165	A	174	ASN	0	-0.027	-0.035	26.452	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	175	HIS	0	-0.005	0.010	24.059	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	VAL	0	0.039	0.028	29.487	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	177	ARG	1	0.929	0.958	31.997	-0.065	-0.065	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.043	-0.015	31.768	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.085	-0.048	33.326	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	180	GLY	0	-0.019	-0.005	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	181	GLY	0	0.068	0.047	35.922	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	182	VAL	0	0.025	0.008	32.770	0.003	0.003	0.000	0.000	0.000	0.000
174	A	183	GLY	0	0.020	0.007	34.175	0.006	0.006	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.929	-0.963	36.454	0.079	0.079	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.017	-0.021	31.482	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	186	VAL	0	-0.005	-0.003	31.020	0.005	0.005	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.981	0.992	32.698	-0.083	-0.083	0.000	0.000	0.000	0.000
179	A	188	ARG	1	0.907	0.960	33.668	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	189	ALA	0	-0.012	-0.003	29.047	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.919	0.960	30.734	-0.165	-0.165	0.000	0.000	0.000	0.000
182	A	191	ALA	0	-0.025	0.005	32.354	0.001	0.001	0.000	0.000	0.000	0.000
183	A	192	ARG	1	0.896	0.932	31.134	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	193	ALA	0	-0.013	0.020	27.343	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	194	PRO	0	-0.012	-0.008	23.964	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	HIS	0	0.071	0.023	24.829	0.018	0.018	0.000	0.000	0.000	0.000
187	A	196	TYR	0	-0.036	-0.004	19.476	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.060	-0.028	19.495	0.052	0.052	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.966	0.996	22.803	-0.375	-0.375	0.000	0.000	0.000	0.000
190	A	199	VAL	0	-0.004	-0.022	23.959	0.004	0.004	0.000	0.000	0.000	0.000
191	A	200	GLH	0	-0.032	-0.046	21.599	0.009	0.009	0.000	0.000	0.000	0.000
192	A	201	VAL	0	-0.023	-0.013	25.390	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-0.826	-0.900	23.539	0.191	0.191	0.000	0.000	0.000	0.000
194	A	203	VAL	0	-0.016	0.001	27.388	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	204	ARG	1	0.962	0.956	30.233	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.010	0.019	32.474	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	LEU	0	0.036	0.002	35.163	0.007	0.007	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.897	-0.948	37.220	0.099	0.099	0.000	0.000	0.000	0.000
199	A	208	GLU	-1	-0.847	-0.916	33.603	0.110	0.110	0.000	0.000	0.000	0.000
200	A	209	LEU	0	-0.041	-0.022	32.452	0.007	0.007	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.844	-0.934	34.621	0.128	0.128	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.847	-0.918	36.433	0.095	0.095	0.000	0.000	0.000	0.000
203	A	212	ALA	0	-0.027	-0.023	31.845	0.001	0.001	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.052	-0.033	33.545	0.006	0.006	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.943	-0.965	35.161	0.103	0.103	0.000	0.000	0.000	0.000
206	A	215	ALA	0	-0.097	-0.035	35.206	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	216	GLY	0	-0.002	-0.007	34.392	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	217	ALA	0	-0.058	-0.028	29.567	0.009	0.009	0.000	0.000	0.000	0.000
209	A	218	ASP	-1	-0.824	-0.906	26.908	0.226	0.226	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.081	-0.028	22.238	0.022	0.022	0.000	0.000	0.000	0.000
211	A	220	ILE	0	0.045	0.013	26.332	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	221	LEU	0	-0.054	-0.017	21.994	0.014	0.014	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.017	-0.013	25.872	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	223	ASP	-1	-0.896	-0.965	26.810	0.162	0.162	0.000	0.000	0.000	0.000
215	A	224	ASN	0	-0.063	-0.041	27.020	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	225	PHE	0	-0.024	0.001	29.052	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	226	PRO	0	0.017	0.020	31.490	0.006	0.006	0.000	0.000	0.000	0.000
218	A	227	LEU	0	0.055	0.008	32.419	0.004	0.004	0.000	0.000	0.000	0.000
219	A	228	GLU	-1	-0.898	-0.964	34.195	0.126	0.126	0.000	0.000	0.000	0.000
220	A	229	ALA	0	0.029	0.014	35.035	0.001	0.001	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.002	-0.001	29.145	0.005	0.005	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.971	0.988	33.094	-0.139	-0.139	0.000	0.000	0.000	0.000
223	A	232	GLU	-1	-0.804	-0.875	35.354	0.122	0.122	0.000	0.000	0.000	0.000
224	A	233	ALA	0	0.006	-0.008	33.004	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.004	0.001	31.156	0.003	0.003	0.000	0.000	0.000	0.000
226	A	235	ARG	1	0.820	0.900	33.769	-0.122	-0.122	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.827	0.917	37.130	-0.117	-0.117	0.000	0.000	0.000	0.000
228	A	237	VAL	0	0.009	0.016	31.883	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	238	GLY	0	0.022	0.022	35.248	0.001	0.001	0.000	0.000	0.000	0.000
230	A	239	GLY	0	-0.011	-0.010	32.040	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	ARG	1	0.850	0.925	32.454	-0.141	-0.141	0.000	0.000	0.000	0.000
232	A	241	VAL	0	-0.013	-0.005	29.581	0.004	0.004	0.000	0.000	0.000	0.000
233	A	242	PRO	0	-0.042	-0.019	25.252	0.001	0.001	0.000	0.000	0.000	0.000
234	A	243	LEU	0	0.003	0.004	27.019	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.805	-0.901	20.050	0.396	0.396	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.011	0.012	24.043	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	246	SER	0	-0.012	-0.036	20.989	0.018	0.018	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.019	0.013	23.084	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	248	ASN	0	-0.022	-0.015	24.599	0.005	0.005	0.000	0.000	0.000	0.000
240	A	249	MET	0	0.014	0.022	21.650	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	250	THR	0	0.027	0.017	23.354	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	251	LEU	0	0.060	0.017	21.264	0.008	0.008	0.000	0.000	0.000	0.000
243	A	252	GLU	-1	-0.925	-0.955	24.449	0.156	0.156	0.000	0.000	0.000	0.000
244	A	253	ARG	1	0.902	0.935	26.487	-0.148	-0.148	0.000	0.000	0.000	0.000
245	A	254	ALA	0	0.036	0.013	22.833	0.004	0.004	0.000	0.000	0.000	0.000
246	A	255	LYS	1	0.928	0.971	24.791	-0.189	-0.189	0.000	0.000	0.000	0.000
247	A	256	ALA	0	0.003	0.009	26.974	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	257	ALA	0	0.034	0.003	26.340	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	258	ALA	0	-0.010	-0.002	25.455	0.002	0.002	0.000	0.000	0.000	0.000
250	A	259	GLU	-1	-0.927	-0.973	27.278	0.194	0.194	0.000	0.000	0.000	0.000
251	A	260	ALA	0	-0.070	-0.025	30.623	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	261	GLY	0	-0.010	-0.010	30.166	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	262	VAL	0	-0.028	0.001	25.343	0.004	0.004	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.832	-0.921	24.670	0.302	0.302	0.000	0.000	0.000	0.000
255	A	264	TYR	0	-0.045	-0.029	19.373	0.060	0.060	0.000	0.000	0.000	0.000
256	A	265	VAL	0	0.032	0.031	20.561	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	266	SER	0	-0.003	0.030	18.056	0.029	0.029	0.000	0.000	0.000	0.000
258	A	267	VAL	0	-0.010	-0.011	16.985	-0.047	-0.047	0.000	0.000	0.000	0.000
259	A	268	GLY	0	-0.035	-0.026	16.064	0.023	0.023	0.000	0.000	0.000	0.000
260	A	269	ALA	0	0.039	0.007	16.036	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	270	LEU	0	-0.008	0.004	13.023	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	271	THR	0	0.003	-0.021	10.029	0.032	0.032	0.000	0.000	0.000	0.000
263	A	272	HIS	0	-0.036	-0.012	12.663	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	273	SER	0	-0.037	-0.024	15.955	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	274	ALA	0	-0.017	0.016	14.149	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.946	0.976	16.121	-0.149	-0.149	0.000	0.000	0.000	0.000
267	A	276	ALA	0	-0.022	-0.011	15.458	0.028	0.028	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.035	-0.018	15.565	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	278	ASP	-1	-0.911	-0.968	17.323	0.088	0.088	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.042	-0.012	15.279	0.014	0.014	0.000	0.000	0.000	0.000
271	A	280	SER	0	-0.022	-0.007	19.522	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	281	LEU	0	0.006	0.004	20.545	0.015	0.015	0.000	0.000	0.000	0.000
273	A	282	LEU	0	0.000	0.003	22.381	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	283	VAL	0	0.040	0.008	25.899	0.001	0.001	0.000	0.000	0.000	0.000
275	A	284	VAL	0	-0.049	-0.020	27.769	0.002	0.002	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.893	0.939	29.889	0.010	0.010	0.000	0.000	0.000	0.000
277	A	286	PRO	0	0.087	0.060	30.352	-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:10:TRP)