FMO DATABASE

FMODB ID: 7M63K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3147716.970278
FMO2-HF: Nuclear repulsion	3050506.887977
FMO2-HF: Total energy	-97210.0823
FMO2-MP2: Total energy	-97496.345869

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.
-13.535	-6.463	4.111	-4.068	-7.113	0.003

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 : 0.012 / q_NPA : -0.007

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	0.007	0.003	3.217	-3.304	-1.058	0.075	-1.226	-1.095	0.001
4	A	112	GLU	-1	-0.876	-0.938	6.057	0.144	0.144	0.000	0.000	0.000	0.000
5	A	113	GLY	0	0.010	0.006	7.486	0.493	0.493	0.000	0.000	0.000	0.000
6	A	114	TYR	0	-0.031	-0.025	7.400	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	115	THR	0	-0.008	-0.025	4.332	0.159	0.342	-0.001	-0.024	-0.157	0.000
8	A	116	LEU	0	-0.047	-0.005	6.391	-0.706	-0.706	0.000	0.000	0.000	0.000
9	A	117	PHE	0	0.052	0.020	3.102	-0.122	0.199	0.011	-0.061	-0.270	0.000
10	A	118	SER	0	0.036	-0.020	8.940	-0.253	-0.253	0.000	0.000	0.000	0.000
11	A	119	HIS	0	0.082	0.041	12.660	0.004	0.004	0.000	0.000	0.000	0.000
12	A	120	ARG	1	0.931	0.962	15.603	-0.615	-0.615	0.000	0.000	0.000	0.000
13	A	121	SER	0	-0.018	-0.010	18.521	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	122	ALA	0	0.012	0.020	16.893	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	123	PRO	0	0.053	0.032	18.812	0.045	0.045	0.000	0.000	0.000	0.000
16	A	124	ASN	0	0.073	0.022	18.455	0.019	0.019	0.000	0.000	0.000	0.000
17	A	125	GLY	0	0.029	0.022	15.558	0.016	0.016	0.000	0.000	0.000	0.000
18	A	126	PHE	0	0.012	-0.003	16.261	0.074	0.074	0.000	0.000	0.000	0.000
19	A	127	LYS	1	0.841	0.944	18.750	-0.251	-0.251	0.000	0.000	0.000	0.000
20	A	128	VAL	0	0.013	0.012	13.405	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	129	ALA	0	0.032	0.019	15.644	0.024	0.024	0.000	0.000	0.000	0.000
22	A	130	ILE	0	0.009	0.013	16.549	0.000	0.000	0.000	0.000	0.000	0.000
23	A	131	VAL	0	0.014	0.009	18.926	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	132	LEU	0	0.010	0.009	11.885	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	133	SER	0	-0.064	-0.052	16.584	0.035	0.035	0.000	0.000	0.000	0.000
26	A	134	GLU	-1	-0.850	-0.930	18.701	0.267	0.267	0.000	0.000	0.000	0.000
27	A	135	LEU	0	-0.057	-0.012	18.679	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	136	GLY	0	-0.016	-0.004	19.532	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	137	PHE	0	-0.002	0.008	14.058	0.030	0.030	0.000	0.000	0.000	0.000
30	A	138	HIS	0	-0.017	-0.011	13.348	0.071	0.071	0.000	0.000	0.000	0.000
31	A	139	TYR	0	-0.047	-0.036	9.776	0.082	0.082	0.000	0.000	0.000	0.000
32	A	140	ASN	0	0.022	0.026	5.979	-1.265	-1.265	0.000	0.000	0.000	0.000
33	A	141	THR	0	-0.015	-0.024	9.112	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	142	ILE	0	-0.006	0.008	4.913	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	143	PHE	0	-0.024	-0.035	9.108	-0.271	-0.271	0.000	0.000	0.000	0.000
36	A	144	LEU	0	0.025	0.029	8.247	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	145	ASP	-1	-0.831	-0.932	11.898	0.304	0.304	0.000	0.000	0.000	0.000
38	A	146	PHE	0	-0.027	-0.031	14.149	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	147	ASN	0	-0.084	-0.046	17.414	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	148	LEU	0	0.005	0.016	16.858	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	149	GLY	0	-0.002	0.003	16.445	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	150	GLU	-1	-0.898	-0.952	11.045	0.273	0.273	0.000	0.000	0.000	0.000
43	A	151	HIS	0	-0.065	-0.024	11.085	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	152	ARG	1	0.857	0.919	12.927	0.118	0.118	0.000	0.000	0.000	0.000
45	A	153	ALA	0	0.070	0.054	10.883	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	154	PRO	0	0.004	-0.010	10.621	-0.103	-0.103	0.000	0.000	0.000	0.000
47	A	155	GLU	-1	-0.845	-0.922	6.261	-0.579	-0.579	0.000	0.000	0.000	0.000
48	A	156	PHE	0	0.002	0.010	6.296	-0.562	-0.562	0.000	0.000	0.000	0.000
49	A	157	VAL	0	-0.062	-0.034	7.918	0.109	0.109	0.000	0.000	0.000	0.000
50	A	158	SER	0	-0.080	-0.046	6.598	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	159	VAL	0	0.010	0.024	4.732	0.007	0.061	-0.001	-0.003	-0.050	0.000
52	A	160	ASN	0	0.009	-0.026	7.915	0.285	0.285	0.000	0.000	0.000	0.000
53	A	161	PRO	0	0.081	0.063	11.381	0.020	0.020	0.000	0.000	0.000	0.000
54	A	162	ASN	0	-0.026	-0.021	14.292	0.063	0.063	0.000	0.000	0.000	0.000
55	A	163	ALA	0	-0.006	0.002	13.271	0.045	0.045	0.000	0.000	0.000	0.000
56	A	164	ARG	1	0.865	0.921	13.735	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	165	VAL	0	-0.004	0.045	11.891	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	166	PRO	0	-0.052	-0.039	12.767	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	167	ALA	0	-0.004	-0.017	8.949	-0.148	-0.148	0.000	0.000	0.000	0.000
60	A	168	LEU	0	-0.033	-0.012	8.512	0.247	0.247	0.000	0.000	0.000	0.000
61	A	169	ILE	0	0.011	0.019	2.472	-1.693	-0.787	1.001	-0.536	-1.371	0.004
62	A	170	ASP	-1	-0.739	-0.874	6.618	1.222	1.222	0.000	0.000	0.000	0.000
63	A	171	HIS	0	-0.005	0.010	2.482	-3.440	-1.532	1.237	-1.031	-2.114	0.012
64	A	172	GLY	0	0.023	0.029	5.542	-0.744	-0.744	0.000	0.000	0.000	0.000
65	A	173	MET	0	-0.085	-0.039	8.522	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	174	ASP	-1	-0.873	-0.934	7.647	-1.000	-1.000	0.000	0.000	0.000	0.000
67	A	175	ASN	0	-0.045	-0.020	2.458	-0.923	0.531	1.789	-1.187	-2.056	-0.014
68	A	176	LEU	0	0.023	0.026	5.569	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	177	SER	0	0.001	0.006	6.961	0.358	0.358	0.000	0.000	0.000	0.000
70	A	178	ILE	0	-0.037	-0.008	8.923	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	179	TRP	0	0.019	-0.012	11.142	0.164	0.164	0.000	0.000	0.000	0.000
72	A	180	GLU	-1	-0.732	-0.836	13.207	0.167	0.167	0.000	0.000	0.000	0.000
73	A	181	SER	0	-0.044	-0.055	16.318	0.022	0.022	0.000	0.000	0.000	0.000
74	A	182	GLY	0	-0.006	-0.007	17.212	0.026	0.026	0.000	0.000	0.000	0.000
75	A	183	ALA	0	0.027	0.016	16.851	0.000	0.000	0.000	0.000	0.000	0.000
76	A	184	ILE	0	-0.013	0.000	12.526	0.009	0.009	0.000	0.000	0.000	0.000
77	A	185	LEU	0	-0.018	-0.015	15.662	0.034	0.034	0.000	0.000	0.000	0.000
78	A	186	LEU	0	0.018	0.012	18.855	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	187	HIS	0	-0.047	-0.024	12.731	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	188	LEU	0	-0.009	-0.006	13.578	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	189	VAL	0	0.017	0.010	17.256	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	190	ASN	0	-0.052	-0.028	20.492	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	191	LYS	1	0.841	0.924	11.898	-0.411	-0.411	0.000	0.000	0.000	0.000
84	A	192	TYR	0	0.046	0.014	18.298	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	193	TYR	0	-0.019	0.005	20.028	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	194	LYS	1	0.941	0.967	18.248	0.041	0.041	0.000	0.000	0.000	0.000
87	A	195	GLU	-1	-0.931	-0.977	15.846	0.188	0.188	0.000	0.000	0.000	0.000
88	A	196	THR	0	-0.044	-0.034	20.757	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	197	GLY	0	-0.001	0.015	23.995	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	198	ASN	0	0.006	-0.005	25.806	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	199	PRO	0	0.000	0.019	25.546	0.022	0.022	0.000	0.000	0.000	0.000
92	A	200	LEU	0	0.002	-0.012	24.181	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	201	LEU	0	-0.050	-0.030	22.354	0.014	0.014	0.000	0.000	0.000	0.000
94	A	202	TRP	0	0.022	0.006	25.056	0.008	0.008	0.000	0.000	0.000	0.000
95	A	203	SER	0	0.005	-0.044	27.100	0.001	0.001	0.000	0.000	0.000	0.000
96	A	204	ASP	-1	-0.881	-0.927	28.987	0.063	0.063	0.000	0.000	0.000	0.000
97	A	205	ASP	-1	-0.821	-0.898	30.647	0.030	0.030	0.000	0.000	0.000	0.000
98	A	206	LEU	0	0.007	0.002	31.322	0.006	0.006	0.000	0.000	0.000	0.000
99	A	207	ALA	0	0.015	0.011	33.236	0.001	0.001	0.000	0.000	0.000	0.000
100	A	208	ASP	-1	-0.773	-0.866	33.462	0.087	0.087	0.000	0.000	0.000	0.000
101	A	209	GLN	0	-0.035	-0.034	28.636	0.001	0.001	0.000	0.000	0.000	0.000
102	A	210	SER	0	-0.097	-0.057	29.977	0.005	0.005	0.000	0.000	0.000	0.000
103	A	211	GLN	0	0.010	0.000	31.939	0.004	0.004	0.000	0.000	0.000	0.000
104	A	212	ILE	0	-0.007	0.004	27.098	0.009	0.009	0.000	0.000	0.000	0.000
105	A	213	ASN	0	0.014	-0.009	26.542	0.022	0.022	0.000	0.000	0.000	0.000
106	A	214	ALA	0	-0.007	0.009	28.246	0.003	0.003	0.000	0.000	0.000	0.000
107	A	215	TRP	0	0.047	0.016	30.623	0.005	0.005	0.000	0.000	0.000	0.000
108	A	216	LEU	0	-0.012	-0.001	22.511	0.012	0.012	0.000	0.000	0.000	0.000
109	A	217	PHE	0	0.018	-0.001	23.994	0.008	0.008	0.000	0.000	0.000	0.000
110	A	218	PHE	0	0.011	0.040	27.192	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	219	GLN	0	0.038	0.032	24.434	0.002	0.002	0.000	0.000	0.000	0.000
112	A	220	THR	0	-0.030	-0.042	22.157	0.005	0.005	0.000	0.000	0.000	0.000
113	A	221	SER	0	-0.057	-0.044	24.987	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	222	GLY	0	0.031	0.011	27.623	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	223	HIS	1	0.826	0.918	28.064	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	224	ALA	0	-0.002	0.003	24.445	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	225	PRO	0	0.020	0.011	25.481	0.001	0.001	0.000	0.000	0.000	0.000
118	A	226	MET	0	0.014	0.019	27.217	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	227	ILE	0	0.051	0.026	28.333	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	228	GLY	0	-0.009	0.004	26.990	0.003	0.003	0.000	0.000	0.000	0.000
121	A	229	GLN	0	-0.057	-0.031	27.723	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	230	ALA	0	0.025	0.009	30.883	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	231	LEU	0	-0.022	-0.024	27.212	0.000	0.000	0.000	0.000	0.000	0.000
124	A	232	HIS	0	0.005	0.007	29.372	0.006	0.006	0.000	0.000	0.000	0.000
125	A	233	PHE	0	-0.001	-0.019	30.888	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	234	ARG	1	0.883	0.971	33.938	-0.112	-0.112	0.000	0.000	0.000	0.000
127	A	235	TYR	0	-0.137	-0.093	31.303	0.002	0.002	0.000	0.000	0.000	0.000
128	A	236	PHE	0	-0.025	-0.014	27.942	0.007	0.007	0.000	0.000	0.000	0.000
129	A	237	HIS	0	0.018	0.030	31.445	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	238	SER	0	0.002	-0.002	33.825	0.002	0.002	0.000	0.000	0.000	0.000
131	A	239	GLN	0	0.008	-0.006	36.132	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	240	LYS	1	0.984	0.990	38.484	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	241	ILE	0	0.014	0.011	38.789	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	242	ALA	0	0.041	0.015	40.138	0.002	0.002	0.000	0.000	0.000	0.000
135	A	243	SER	0	0.077	0.036	41.529	0.003	0.003	0.000	0.000	0.000	0.000
136	A	244	ALA	0	-0.016	-0.002	37.295	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	245	VAL	0	-0.011	-0.013	36.988	0.004	0.004	0.000	0.000	0.000	0.000
138	A	246	GLU	-1	-0.920	-0.942	38.076	0.061	0.061	0.000	0.000	0.000	0.000
139	A	247	ARG	1	0.949	0.975	35.961	-0.047	-0.047	0.000	0.000	0.000	0.000
140	A	248	TYR	0	-0.010	-0.015	34.080	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	249	THR	0	-0.037	-0.027	35.601	0.008	0.008	0.000	0.000	0.000	0.000
142	A	250	ASP	-1	-0.842	-0.931	37.458	0.074	0.074	0.000	0.000	0.000	0.000
143	A	251	GLU	-1	-0.863	-0.910	35.149	0.065	0.065	0.000	0.000	0.000	0.000
144	A	252	VAL	0	-0.024	-0.016	32.629	0.003	0.003	0.000	0.000	0.000	0.000
145	A	253	ARG	1	0.813	0.898	35.328	-0.084	-0.084	0.000	0.000	0.000	0.000
146	A	254	ARG	1	0.876	0.931	37.130	-0.059	-0.059	0.000	0.000	0.000	0.000
147	A	255	VAL	0	-0.050	-0.029	32.675	0.000	0.000	0.000	0.000	0.000	0.000
148	A	256	TYR	0	-0.029	-0.043	31.732	0.005	0.005	0.000	0.000	0.000	0.000
149	A	257	GLY	0	0.016	0.015	36.799	0.001	0.001	0.000	0.000	0.000	0.000
150	A	258	VAL	0	-0.031	-0.009	37.156	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	259	VAL	0	-0.003	0.000	33.620	0.000	0.000	0.000	0.000	0.000	0.000
152	A	260	GLU	-1	-0.772	-0.886	36.701	0.100	0.100	0.000	0.000	0.000	0.000
153	A	261	MET	0	-0.016	-0.001	39.621	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	262	ALA	0	0.038	0.025	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	263	LEU	0	-0.031	-0.025	35.383	0.001	0.001	0.000	0.000	0.000	0.000
156	A	264	ALA	0	0.007	-0.002	39.398	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	265	GLU	-1	-0.856	-0.894	42.081	0.061	0.061	0.000	0.000	0.000	0.000
158	A	266	ARG	1	0.772	0.869	37.998	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	267	ARG	1	0.791	0.863	39.829	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	268	GLU	-1	-0.849	-0.933	43.776	0.054	0.054	0.000	0.000	0.000	0.000
161	A	269	ALA	0	0.047	0.030	44.984	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	270	LEU	0	0.037	0.017	42.440	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	271	VAL	0	-0.105	-0.071	45.816	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	272	MET	0	-0.061	-0.019	48.723	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	273	GLU	-1	-0.933	-0.965	47.353	0.053	0.053	0.000	0.000	0.000	0.000
166	A	274	LEU	0	-0.072	-0.040	45.543	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	275	ASP	-1	-0.831	-0.888	49.896	0.059	0.059	0.000	0.000	0.000	0.000
168	A	276	THR	0	0.004	-0.010	52.830	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	277	GLU	-1	-0.946	-0.957	55.247	0.041	0.041	0.000	0.000	0.000	0.000
170	A	278	ASN	0	-0.028	-0.021	56.588	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	279	ALA	0	0.037	0.028	54.457	0.000	0.000	0.000	0.000	0.000	0.000
172	A	280	ALA	0	0.015	-0.002	55.322	0.001	0.001	0.000	0.000	0.000	0.000
173	A	281	ALA	0	-0.028	-0.015	57.823	0.000	0.000	0.000	0.000	0.000	0.000
174	A	282	TYR	0	-0.061	-0.062	52.432	0.001	0.001	0.000	0.000	0.000	0.000
175	A	283	SER	0	-0.004	-0.004	52.673	0.000	0.000	0.000	0.000	0.000	0.000
176	A	284	ALA	0	-0.058	-0.021	54.145	0.000	0.000	0.000	0.000	0.000	0.000
177	A	285	GLY	0	-0.011	0.000	54.749	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	286	THR	0	-0.081	-0.043	55.738	0.000	0.000	0.000	0.000	0.000	0.000
179	A	287	THR	0	-0.017	0.000	56.225	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	288	PRO	0	0.024	0.011	52.217	0.001	0.001	0.000	0.000	0.000	0.000
181	A	289	MET	0	0.098	0.051	47.808	0.002	0.002	0.000	0.000	0.000	0.000
182	A	290	SER	0	-0.083	-0.044	49.059	0.003	0.003	0.000	0.000	0.000	0.000
183	A	291	GLN	0	-0.029	-0.022	49.981	0.000	0.000	0.000	0.000	0.000	0.000
184	A	292	SER	0	0.037	0.034	50.164	0.000	0.000	0.000	0.000	0.000	0.000
185	A	293	ARG	1	0.887	0.939	49.097	-0.065	-0.065	0.000	0.000	0.000	0.000
186	A	294	PHE	0	-0.004	-0.018	47.133	0.003	0.003	0.000	0.000	0.000	0.000
187	A	295	PHE	0	0.062	0.045	45.598	0.005	0.005	0.000	0.000	0.000	0.000
188	A	296	ASP	-1	-0.921	-0.978	41.589	0.121	0.121	0.000	0.000	0.000	0.000
189	A	297	TYR	0	0.003	0.010	40.942	0.006	0.006	0.000	0.000	0.000	0.000
190	A	298	PRO	0	-0.047	-0.008	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	299	VAL	0	0.041	0.033	37.571	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	300	TRP	0	-0.042	-0.033	32.157	0.018	0.018	0.000	0.000	0.000	0.000
193	A	301	LEU	0	-0.003	-0.010	31.513	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	302	VAL	0	-0.024	-0.014	31.504	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	303	GLY	0	0.077	0.037	33.964	0.009	0.009	0.000	0.000	0.000	0.000
196	A	304	ASP	-1	-0.933	-0.954	35.239	0.086	0.086	0.000	0.000	0.000	0.000
197	A	305	LYS	1	0.815	0.910	30.266	-0.113	-0.113	0.000	0.000	0.000	0.000
198	A	306	LEU	0	-0.027	-0.008	27.563	0.004	0.004	0.000	0.000	0.000	0.000
199	A	307	THR	0	0.011	-0.012	27.626	0.006	0.006	0.000	0.000	0.000	0.000
200	A	308	ILE	0	0.002	-0.024	22.140	0.016	0.016	0.000	0.000	0.000	0.000
201	A	309	ALA	0	-0.016	0.003	24.998	0.009	0.009	0.000	0.000	0.000	0.000
202	A	310	ASP	-1	-0.754	-0.854	27.605	0.148	0.148	0.000	0.000	0.000	0.000
203	A	311	LEU	0	0.049	-0.002	23.821	0.006	0.006	0.000	0.000	0.000	0.000
204	A	312	ALA	0	-0.055	-0.025	23.860	0.018	0.018	0.000	0.000	0.000	0.000
205	A	313	PHE	0	0.006	-0.005	24.872	0.002	0.002	0.000	0.000	0.000	0.000
206	A	314	VAL	0	0.003	0.014	26.359	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	315	PRO	0	0.027	0.004	22.309	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	316	TRP	0	-0.038	-0.036	22.152	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	317	ASN	0	0.033	0.011	26.948	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	318	ASN	0	-0.079	-0.051	27.049	0.005	0.005	0.000	0.000	0.000	0.000
211	A	319	VAL	0	-0.020	0.004	26.440	0.003	0.003	0.000	0.000	0.000	0.000
212	A	320	VAL	0	0.034	0.015	29.622	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	321	ASP	-1	-0.815	-0.898	32.452	0.157	0.157	0.000	0.000	0.000	0.000
214	A	322	ARG	1	0.915	0.957	27.290	-0.192	-0.192	0.000	0.000	0.000	0.000
215	A	323	ILE	0	-0.028	0.001	31.848	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	324	GLY	0	-0.033	-0.011	35.159	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	325	ILE	0	-0.031	0.000	35.255	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	326	ASN	0	-0.007	-0.007	36.844	0.013	0.013	0.000	0.000	0.000	0.000
219	A	327	ILE	0	0.073	0.029	33.606	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	328	LYS	1	0.878	0.948	38.092	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	329	ILE	0	-0.075	-0.040	40.439	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	330	GLU	-1	-0.754	-0.872	40.369	0.092	0.092	0.000	0.000	0.000	0.000
223	A	331	PHE	0	-0.004	0.007	38.432	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	332	PRO	0	0.036	0.009	39.389	0.008	0.008	0.000	0.000	0.000	0.000
225	A	333	GLU	-1	-0.725	-0.845	40.215	0.102	0.102	0.000	0.000	0.000	0.000
226	A	334	VAL	0	0.030	0.006	34.335	0.009	0.009	0.000	0.000	0.000	0.000
227	A	335	TYR	0	-0.024	0.003	35.378	0.013	0.013	0.000	0.000	0.000	0.000
228	A	336	LYS	1	0.778	0.890	36.420	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	337	TRP	0	0.011	0.002	31.587	0.012	0.012	0.000	0.000	0.000	0.000
230	A	338	THR	0	0.003	-0.018	30.699	0.015	0.015	0.000	0.000	0.000	0.000
231	A	339	LYS	1	0.883	0.942	31.838	-0.123	-0.123	0.000	0.000	0.000	0.000
232	A	340	HIS	0	-0.004	-0.024	33.604	0.018	0.018	0.000	0.000	0.000	0.000
233	A	341	MET	0	-0.027	0.016	28.628	0.014	0.014	0.000	0.000	0.000	0.000
234	A	342	MET	0	-0.025	-0.003	28.255	0.023	0.023	0.000	0.000	0.000	0.000
235	A	343	ARG	1	0.871	0.946	29.890	-0.143	-0.143	0.000	0.000	0.000	0.000
236	A	344	ARG	1	0.860	0.937	26.764	-0.241	-0.241	0.000	0.000	0.000	0.000
237	A	345	PRO	0	0.035	0.002	27.057	0.023	0.023	0.000	0.000	0.000	0.000
238	A	346	ALA	0	0.020	0.017	22.759	0.028	0.028	0.000	0.000	0.000	0.000
239	A	347	VAL	0	0.035	0.022	22.311	0.046	0.046	0.000	0.000	0.000	0.000
240	A	348	ILE	0	-0.001	0.008	23.595	0.032	0.032	0.000	0.000	0.000	0.000
241	A	349	LYS	1	0.885	0.951	17.683	-0.615	-0.615	0.000	0.000	0.000	0.000
242	A	350	ALA	0	0.002	0.011	19.221	0.058	0.058	0.000	0.000	0.000	0.000
243	A	351	LEU	0	-0.011	-0.016	19.922	0.037	0.037	0.000	0.000	0.000	0.000
244	A	352	ARG	1	0.863	0.946	20.863	-0.524	-0.524	0.000	0.000	0.000	0.000
245	A	353	GLY	0	-0.029	-0.006	17.397	0.004	0.004	0.000	0.000	0.000	0.000

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