FMO DATABASE

FMODB ID: M9N6Z

Calculation Name: 1G6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P23202

Base Structure: X-ray

Registration Date: 2023-09-27

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3144578.098016
FMO2-HF: Nuclear repulsion	3047369.079287
FMO2-HF: Total energy	-97209.01873
FMO2-MP2: Total energy	-97495.434016

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:109:GLN)

Summations of interaction energy for fragment #1(A:109:GLN)

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.
-8.685	-2.625	1.741	-2.694	-5.106	0.008

Interaction energy analysis for fragmet #1(A:109:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	111	LEU	0	0.018	0.016	3.792	-0.884	0.737	-0.006	-0.777	-0.837	0.003
4	A	112	GLU	-1	-0.911	-0.957	6.214	0.475	0.475	0.000	0.000	0.000	0.000
5	A	113	GLY	0	0.017	0.019	8.123	0.307	0.307	0.000	0.000	0.000	0.000
6	A	114	TYR	0	-0.039	-0.026	7.347	0.006	0.006	0.000	0.000	0.000	0.000
7	A	115	THR	0	-0.001	-0.006	3.887	0.040	0.279	0.000	-0.033	-0.206	0.000
8	A	116	LEU	0	-0.055	-0.025	6.398	-0.705	-0.705	0.000	0.000	0.000	0.000
9	A	117	PHE	0	0.060	0.027	3.105	-0.113	0.217	0.013	-0.066	-0.277	0.000
10	A	118	SER	0	0.026	-0.017	8.769	-0.156	-0.156	0.000	0.000	0.000	0.000
11	A	119	HIS	0	0.070	0.020	12.466	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	120	ARG	1	0.934	0.974	15.427	-0.395	-0.395	0.000	0.000	0.000	0.000
13	A	121	SER	0	-0.035	-0.015	18.378	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	122	ALA	0	0.019	0.006	16.856	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	123	PRO	0	0.093	0.057	18.894	0.036	0.036	0.000	0.000	0.000	0.000
16	A	124	ASN	0	0.019	-0.001	18.251	0.026	0.026	0.000	0.000	0.000	0.000
17	A	125	GLY	0	0.042	0.023	15.406	0.029	0.029	0.000	0.000	0.000	0.000
18	A	126	PHE	0	0.031	0.006	16.158	0.074	0.074	0.000	0.000	0.000	0.000
19	A	127	LYS	1	0.844	0.949	18.782	-0.214	-0.214	0.000	0.000	0.000	0.000
20	A	128	VAL	0	0.014	0.008	13.346	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	129	ALA	0	0.037	0.030	15.663	0.042	0.042	0.000	0.000	0.000	0.000
22	A	130	ILE	0	0.006	0.003	16.522	0.009	0.009	0.000	0.000	0.000	0.000
23	A	131	VAL	0	0.013	0.006	18.827	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	132	LEU	0	0.005	0.013	11.843	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	133	SER	0	-0.072	-0.056	16.570	0.014	0.014	0.000	0.000	0.000	0.000
26	A	134	GLU	-1	-0.852	-0.932	18.874	0.261	0.261	0.000	0.000	0.000	0.000
27	A	135	LEU	0	-0.045	-0.005	18.638	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	136	GLY	0	-0.032	-0.003	19.234	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	137	PHE	0	0.000	0.008	13.860	0.037	0.037	0.000	0.000	0.000	0.000
30	A	138	HIS	0	0.000	-0.004	13.083	0.052	0.052	0.000	0.000	0.000	0.000
31	A	139	TYR	0	-0.047	-0.033	9.983	0.144	0.144	0.000	0.000	0.000	0.000
32	A	140	ASN	0	0.034	0.031	6.402	-1.020	-1.020	0.000	0.000	0.000	0.000
33	A	141	THR	0	-0.026	-0.024	8.911	0.015	0.015	0.000	0.000	0.000	0.000
34	A	142	ILE	0	0.008	0.012	4.811	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	143	PHE	0	-0.048	-0.038	8.987	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	144	LEU	0	0.035	0.032	8.311	0.002	0.002	0.000	0.000	0.000	0.000
37	A	145	ASP	-1	-0.833	-0.930	11.873	0.142	0.142	0.000	0.000	0.000	0.000
38	A	146	PHE	0	0.005	-0.027	13.879	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	147	ASN	0	-0.126	-0.050	17.089	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	148	LEU	0	0.041	0.011	16.904	0.003	0.003	0.000	0.000	0.000	0.000
41	A	149	GLY	0	-0.067	-0.014	16.734	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	150	GLU	-1	-0.868	-0.935	11.091	-0.218	-0.218	0.000	0.000	0.000	0.000
43	A	151	HIS	0	-0.077	-0.032	11.224	-0.100	-0.100	0.000	0.000	0.000	0.000
44	A	152	ARG	1	0.894	0.943	12.620	0.206	0.206	0.000	0.000	0.000	0.000
45	A	153	ALA	0	0.082	0.049	11.118	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	154	PRO	0	0.029	-0.001	10.317	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	155	GLU	-1	-0.884	-0.938	5.876	-0.958	-0.958	0.000	0.000	0.000	0.000
48	A	156	PHE	0	-0.028	-0.015	5.959	-0.546	-0.546	0.000	0.000	0.000	0.000
49	A	157	VAL	0	-0.053	-0.026	7.958	0.203	0.203	0.000	0.000	0.000	0.000
50	A	158	SER	0	-0.045	-0.013	7.423	0.029	0.029	0.000	0.000	0.000	0.000
51	A	159	VAL	0	0.026	0.027	4.933	0.179	0.179	0.000	0.000	0.000	0.000
52	A	160	ASN	0	-0.009	-0.039	8.284	0.301	0.301	0.000	0.000	0.000	0.000
53	A	161	PRO	0	0.091	0.072	11.383	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	162	ASN	0	-0.097	-0.068	14.604	0.031	0.031	0.000	0.000	0.000	0.000
55	A	163	ALA	0	-0.015	-0.011	13.096	0.040	0.040	0.000	0.000	0.000	0.000
56	A	164	ARG	1	0.910	0.959	13.740	0.054	0.054	0.000	0.000	0.000	0.000
57	A	165	VAL	0	-0.003	0.052	12.024	0.008	0.008	0.000	0.000	0.000	0.000
58	A	166	PRO	0	-0.061	-0.045	12.774	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	167	ALA	0	0.025	-0.011	8.749	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	168	LEU	0	-0.028	-0.012	8.542	0.159	0.159	0.000	0.000	0.000	0.000
61	A	169	ILE	0	0.033	0.027	2.718	-1.508	-0.600	0.210	-0.358	-0.760	0.002
62	A	170	ASP	-1	-0.761	-0.870	6.819	1.410	1.410	0.000	0.000	0.000	0.000
63	A	171	HIS	0	-0.001	-0.017	2.485	-3.681	-2.300	1.102	-0.760	-1.724	0.011
64	A	172	GLY	0	-0.003	0.015	6.256	-0.705	-0.705	0.000	0.000	0.000	0.000
65	A	173	MET	0	-0.077	-0.037	9.550	-0.221	-0.221	0.000	0.000	0.000	0.000
66	A	174	ASP	-1	-0.886	-0.945	7.476	-0.530	-0.530	0.000	0.000	0.000	0.000
67	A	175	ASN	0	-0.037	-0.007	2.875	0.852	2.433	0.422	-0.700	-1.302	-0.008
68	A	176	LEU	0	0.049	0.048	5.625	-0.322	-0.322	0.000	0.000	0.000	0.000
69	A	177	SER	0	-0.003	-0.010	7.494	0.356	0.356	0.000	0.000	0.000	0.000
70	A	178	ILE	0	-0.046	-0.013	9.197	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	179	TRP	0	0.041	0.011	11.434	0.104	0.104	0.000	0.000	0.000	0.000
72	A	180	GLU	-1	-0.781	-0.899	13.149	0.153	0.153	0.000	0.000	0.000	0.000
73	A	181	SER	0	-0.033	-0.016	16.388	0.035	0.035	0.000	0.000	0.000	0.000
74	A	182	GLY	0	-0.011	-0.012	17.287	0.029	0.029	0.000	0.000	0.000	0.000
75	A	183	ALA	0	0.022	0.014	16.978	0.001	0.001	0.000	0.000	0.000	0.000
76	A	184	ILE	0	-0.027	-0.008	12.778	0.021	0.021	0.000	0.000	0.000	0.000
77	A	185	LEU	0	0.012	0.000	15.825	0.046	0.046	0.000	0.000	0.000	0.000
78	A	186	LEU	0	0.020	0.013	18.868	0.002	0.002	0.000	0.000	0.000	0.000
79	A	187	HIS	0	-0.062	-0.034	13.121	-0.091	-0.091	0.000	0.000	0.000	0.000
80	A	188	LEU	0	-0.017	-0.015	13.590	0.012	0.012	0.000	0.000	0.000	0.000
81	A	189	VAL	0	0.021	0.009	17.194	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	190	ASN	0	-0.023	-0.005	20.181	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	191	LYS	1	0.833	0.910	12.311	-0.647	-0.647	0.000	0.000	0.000	0.000
84	A	192	TYR	0	0.045	0.015	18.640	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	193	TYR	0	-0.025	-0.003	20.413	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	194	LYS	1	0.935	0.961	18.858	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	195	GLU	-1	-0.930	-0.971	16.625	0.333	0.333	0.000	0.000	0.000	0.000
88	A	196	THR	0	-0.016	-0.005	21.550	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	197	GLY	0	-0.003	0.017	24.606	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	198	ASN	0	-0.002	-0.018	26.340	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	199	PRO	0	0.017	0.031	25.941	0.026	0.026	0.000	0.000	0.000	0.000
92	A	200	LEU	0	-0.014	-0.019	24.192	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	201	LEU	0	-0.036	-0.021	22.444	0.019	0.019	0.000	0.000	0.000	0.000
94	A	202	TRP	0	0.037	-0.005	24.929	0.004	0.004	0.000	0.000	0.000	0.000
95	A	203	SER	0	-0.003	-0.037	26.985	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	204	ASP	-1	-0.894	-0.926	29.391	0.102	0.102	0.000	0.000	0.000	0.000
97	A	205	ASP	-1	-0.805	-0.893	30.882	0.058	0.058	0.000	0.000	0.000	0.000
98	A	206	LEU	0	-0.006	-0.009	31.746	0.004	0.004	0.000	0.000	0.000	0.000
99	A	207	ALA	0	0.019	0.003	33.315	0.001	0.001	0.000	0.000	0.000	0.000
100	A	208	ASP	-1	-0.785	-0.873	32.612	0.095	0.095	0.000	0.000	0.000	0.000
101	A	209	GLN	0	-0.078	-0.054	28.539	0.001	0.001	0.000	0.000	0.000	0.000
102	A	210	SER	0	-0.071	-0.026	29.607	0.002	0.002	0.000	0.000	0.000	0.000
103	A	211	GLN	0	0.023	0.013	31.815	0.000	0.000	0.000	0.000	0.000	0.000
104	A	212	ILE	0	-0.018	-0.002	27.219	0.005	0.005	0.000	0.000	0.000	0.000
105	A	213	ASN	0	0.018	-0.008	26.429	0.019	0.019	0.000	0.000	0.000	0.000
106	A	214	ALA	0	-0.029	0.001	28.353	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	215	TRP	0	0.046	0.004	30.515	0.000	0.000	0.000	0.000	0.000	0.000
108	A	216	LEU	0	-0.021	0.001	22.566	0.006	0.006	0.000	0.000	0.000	0.000
109	A	217	PHE	0	0.002	-0.016	24.367	0.003	0.003	0.000	0.000	0.000	0.000
110	A	218	PHE	0	-0.003	0.031	27.210	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	219	GLN	0	0.018	0.033	24.381	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	220	THR	0	-0.025	-0.049	22.341	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	221	SER	0	-0.035	-0.037	25.035	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	222	GLY	0	0.042	0.020	27.510	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	223	HIS	1	0.844	0.927	27.952	-0.122	-0.122	0.000	0.000	0.000	0.000
116	A	224	ALA	0	0.004	0.013	24.367	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	225	PRO	0	0.010	0.017	25.705	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	226	MET	0	0.017	0.017	27.508	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	227	ILE	0	0.042	0.016	28.421	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	228	GLY	0	-0.012	-0.002	27.092	0.000	0.000	0.000	0.000	0.000	0.000
121	A	229	GLN	0	-0.063	-0.035	27.702	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	230	ALA	0	0.032	0.014	30.797	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	231	LEU	0	-0.032	-0.019	27.485	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	232	HIS	0	0.043	0.026	29.276	0.001	0.001	0.000	0.000	0.000	0.000
125	A	233	PHE	0	-0.004	-0.011	30.827	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	234	ARG	1	0.912	0.976	33.810	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	235	TYR	0	-0.173	-0.116	31.348	0.002	0.002	0.000	0.000	0.000	0.000
128	A	236	PHE	0	-0.030	-0.027	27.899	0.003	0.003	0.000	0.000	0.000	0.000
129	A	237	HIS	0	0.013	0.035	31.603	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	238	SER	0	0.004	-0.001	33.695	0.003	0.003	0.000	0.000	0.000	0.000
131	A	239	GLN	0	0.018	-0.012	36.029	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	240	LYS	1	0.949	0.975	38.681	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	241	ILE	0	0.037	0.025	39.016	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	242	ALA	0	0.047	0.015	40.265	0.002	0.002	0.000	0.000	0.000	0.000
135	A	243	SER	0	0.079	0.045	41.737	0.002	0.002	0.000	0.000	0.000	0.000
136	A	244	ALA	0	-0.001	0.001	37.530	0.000	0.000	0.000	0.000	0.000	0.000
137	A	245	VAL	0	-0.035	-0.025	37.011	0.003	0.003	0.000	0.000	0.000	0.000
138	A	246	GLU	-1	-0.921	-0.968	38.072	0.042	0.042	0.000	0.000	0.000	0.000
139	A	247	ARG	1	0.971	1.001	36.171	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	248	TYR	0	-0.024	-0.026	33.958	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	249	THR	0	0.000	0.000	35.857	0.007	0.007	0.000	0.000	0.000	0.000
142	A	250	ASP	-1	-0.878	-0.933	37.673	0.050	0.050	0.000	0.000	0.000	0.000
143	A	251	GLU	-1	-0.890	-0.934	35.227	0.053	0.053	0.000	0.000	0.000	0.000
144	A	252	VAL	0	-0.028	-0.034	32.684	0.004	0.004	0.000	0.000	0.000	0.000
145	A	253	ARG	1	0.825	0.911	35.384	-0.061	-0.061	0.000	0.000	0.000	0.000
146	A	254	ARG	1	0.899	0.943	37.077	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	255	VAL	0	-0.037	-0.012	32.859	0.001	0.001	0.000	0.000	0.000	0.000
148	A	256	TYR	0	-0.028	-0.038	31.460	0.005	0.005	0.000	0.000	0.000	0.000
149	A	257	GLY	0	0.032	0.028	36.728	0.002	0.002	0.000	0.000	0.000	0.000
150	A	258	VAL	0	-0.035	-0.014	37.123	0.000	0.000	0.000	0.000	0.000	0.000
151	A	259	VAL	0	-0.012	-0.012	33.506	0.001	0.001	0.000	0.000	0.000	0.000
152	A	260	GLU	-1	-0.769	-0.899	36.578	0.086	0.086	0.000	0.000	0.000	0.000
153	A	261	MET	0	-0.035	-0.015	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	262	ALA	0	0.023	0.020	37.962	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	263	LEU	0	-0.016	-0.014	35.427	0.001	0.001	0.000	0.000	0.000	0.000
156	A	264	ALA	0	0.008	-0.001	39.509	0.000	0.000	0.000	0.000	0.000	0.000
157	A	265	GLU	-1	-0.858	-0.900	42.600	0.061	0.061	0.000	0.000	0.000	0.000
158	A	266	ARG	1	0.807	0.894	37.771	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	267	ARG	1	0.771	0.857	40.328	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	268	GLU	-1	-0.902	-0.968	43.688	0.053	0.053	0.000	0.000	0.000	0.000
161	A	269	ALA	0	0.042	0.012	44.882	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	270	LEU	0	0.044	0.031	42.527	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	271	VAL	0	-0.079	-0.059	45.782	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	272	MET	0	-0.065	-0.007	48.417	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	273	GLU	-1	-0.935	-0.972	47.303	0.057	0.057	0.000	0.000	0.000	0.000
166	A	274	LEU	0	-0.108	-0.053	45.629	0.000	0.000	0.000	0.000	0.000	0.000
167	A	275	ASP	-1	-0.778	-0.906	49.984	0.056	0.056	0.000	0.000	0.000	0.000
168	A	276	THR	0	-0.041	-0.003	53.045	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	277	GLU	-1	-0.963	-0.974	55.082	0.042	0.042	0.000	0.000	0.000	0.000
170	A	278	ASN	0	-0.057	-0.035	56.362	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	279	ALA	0	0.062	0.030	54.533	0.000	0.000	0.000	0.000	0.000	0.000
172	A	280	ALA	0	0.038	-0.001	55.471	0.000	0.000	0.000	0.000	0.000	0.000
173	A	281	ALA	0	-0.019	-0.005	57.707	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	282	TYR	0	-0.077	-0.065	52.289	0.000	0.000	0.000	0.000	0.000	0.000
175	A	283	SER	0	-0.007	0.008	52.695	0.001	0.001	0.000	0.000	0.000	0.000
176	A	284	ALA	0	-0.033	-0.016	54.377	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	285	GLY	0	-0.004	0.011	54.997	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	286	THR	0	-0.099	-0.036	56.002	0.000	0.000	0.000	0.000	0.000	0.000
179	A	287	THR	0	0.009	0.003	56.145	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	288	PRO	0	0.015	-0.001	52.138	0.001	0.001	0.000	0.000	0.000	0.000
181	A	289	MET	0	0.090	0.058	47.364	0.001	0.001	0.000	0.000	0.000	0.000
182	A	290	SER	0	-0.078	-0.051	48.925	0.003	0.003	0.000	0.000	0.000	0.000
183	A	291	GLN	0	-0.044	-0.034	49.958	0.001	0.001	0.000	0.000	0.000	0.000
184	A	292	SER	0	0.054	0.069	50.175	0.000	0.000	0.000	0.000	0.000	0.000
185	A	293	ARG	1	0.923	0.957	49.145	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	294	PHE	0	-0.036	-0.030	47.326	0.004	0.004	0.000	0.000	0.000	0.000
187	A	295	PHE	0	0.028	0.031	45.831	0.004	0.004	0.000	0.000	0.000	0.000
188	A	296	ASP	-1	-0.946	-0.985	42.601	0.105	0.105	0.000	0.000	0.000	0.000
189	A	297	TYR	0	-0.002	0.001	40.983	0.005	0.005	0.000	0.000	0.000	0.000
190	A	298	PRO	0	-0.053	-0.020	36.194	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	299	VAL	0	0.063	0.050	37.805	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	300	TRP	0	-0.041	-0.040	32.073	0.014	0.014	0.000	0.000	0.000	0.000
193	A	301	LEU	0	-0.011	-0.014	31.205	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	302	VAL	0	-0.020	-0.022	31.882	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	303	GLY	0	0.085	0.038	33.528	0.009	0.009	0.000	0.000	0.000	0.000
196	A	304	ASP	-1	-0.935	-0.942	35.387	0.092	0.092	0.000	0.000	0.000	0.000
197	A	305	LYS	1	0.808	0.899	29.637	-0.142	-0.142	0.000	0.000	0.000	0.000
198	A	306	LEU	0	-0.035	-0.008	27.670	0.003	0.003	0.000	0.000	0.000	0.000
199	A	307	THR	0	0.023	0.012	27.438	0.008	0.008	0.000	0.000	0.000	0.000
200	A	308	ILE	0	0.019	-0.012	22.209	0.004	0.004	0.000	0.000	0.000	0.000
201	A	309	ALA	0	-0.021	0.007	25.201	0.003	0.003	0.000	0.000	0.000	0.000
202	A	310	ASP	-1	-0.742	-0.872	27.881	0.140	0.140	0.000	0.000	0.000	0.000
203	A	311	LEU	0	0.029	-0.008	23.753	0.003	0.003	0.000	0.000	0.000	0.000
204	A	312	ALA	0	-0.053	-0.032	23.678	0.009	0.009	0.000	0.000	0.000	0.000
205	A	313	PHE	0	0.009	-0.008	24.695	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	314	VAL	0	0.024	0.014	26.037	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	315	PRO	0	0.006	0.004	22.112	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	316	TRP	0	-0.030	-0.036	22.230	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	317	ASN	0	0.039	0.027	26.861	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	318	ASN	0	-0.088	-0.068	26.967	0.003	0.003	0.000	0.000	0.000	0.000
211	A	319	VAL	0	0.035	0.024	26.366	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	320	VAL	0	-0.021	0.010	29.544	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	321	ASP	-1	-0.778	-0.884	32.209	0.115	0.115	0.000	0.000	0.000	0.000
214	A	322	ARG	1	0.885	0.951	26.867	-0.126	-0.126	0.000	0.000	0.000	0.000
215	A	323	ILE	0	-0.025	-0.012	32.132	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	324	GLY	0	-0.050	-0.024	35.083	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	325	ILE	0	-0.031	0.003	35.242	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	326	ASN	0	0.002	-0.002	36.834	0.010	0.010	0.000	0.000	0.000	0.000
219	A	327	ILE	0	0.063	0.027	33.746	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	328	LYS	1	0.871	0.945	38.000	-0.090	-0.090	0.000	0.000	0.000	0.000
221	A	329	ILE	0	-0.065	-0.038	40.057	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	330	GLU	-1	-0.749	-0.872	40.579	0.069	0.069	0.000	0.000	0.000	0.000
223	A	331	PHE	0	-0.017	0.008	38.572	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	332	PRO	0	0.063	0.024	39.331	0.007	0.007	0.000	0.000	0.000	0.000
225	A	333	GLU	-1	-0.741	-0.844	39.914	0.094	0.094	0.000	0.000	0.000	0.000
226	A	334	VAL	0	0.015	-0.004	34.436	0.009	0.009	0.000	0.000	0.000	0.000
227	A	335	TYR	0	-0.007	-0.002	35.361	0.011	0.011	0.000	0.000	0.000	0.000
228	A	336	LYS	1	0.782	0.888	36.154	-0.079	-0.079	0.000	0.000	0.000	0.000
229	A	337	TRP	0	0.043	0.022	31.492	0.010	0.010	0.000	0.000	0.000	0.000
230	A	338	THR	0	-0.004	-0.009	30.567	0.014	0.014	0.000	0.000	0.000	0.000
231	A	339	LYS	1	0.880	0.937	31.812	-0.105	-0.105	0.000	0.000	0.000	0.000
232	A	340	HIS	0	-0.011	-0.020	33.601	0.014	0.014	0.000	0.000	0.000	0.000
233	A	341	MET	0	-0.029	0.008	28.504	0.016	0.016	0.000	0.000	0.000	0.000
234	A	342	MET	0	-0.021	0.007	27.704	0.020	0.020	0.000	0.000	0.000	0.000
235	A	343	ARG	1	0.905	0.958	29.420	-0.129	-0.129	0.000	0.000	0.000	0.000
236	A	344	ARG	1	0.879	0.944	26.968	-0.231	-0.231	0.000	0.000	0.000	0.000
237	A	345	PRO	0	0.052	0.019	26.952	0.017	0.017	0.000	0.000	0.000	0.000
238	A	346	ALA	0	0.008	0.017	22.607	0.021	0.021	0.000	0.000	0.000	0.000
239	A	347	VAL	0	0.046	0.021	22.456	0.036	0.036	0.000	0.000	0.000	0.000
240	A	348	ILE	0	-0.023	0.002	23.633	0.016	0.016	0.000	0.000	0.000	0.000
241	A	349	LYS	1	0.868	0.924	18.278	-0.535	-0.535	0.000	0.000	0.000	0.000
242	A	350	ALA	0	-0.033	-0.002	19.439	0.045	0.045	0.000	0.000	0.000	0.000
243	A	351	LEU	0	-0.037	-0.023	19.753	0.024	0.024	0.000	0.000	0.000	0.000
244	A	352	ARG	1	0.928	0.974	20.754	-0.427	-0.427	0.000	0.000	0.000	0.000
245	A	353	GLY	0	-0.005	0.005	16.880	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:GLN)