FMO DATABASE

FMODB ID: QVNMY

Calculation Name: 2I9I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I9I

Chain ID: A

ChEMBL ID:

UniProt ID: O25234

Base Structure: X-ray

Registration Date: 2023-09-22

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2608224.330758
FMO2-HF: Nuclear repulsion	2518672.207454
FMO2-HF: Total energy	-89552.123304
FMO2-MP2: Total energy	-89815.340932

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:51:GLU)

Summations of interaction energy for fragment #1(A:51:GLU)

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.
-173.848	-173.474	38.427	-20.016	-18.783	0.169

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.747 / q_NPA : -0.855

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	53	MET	0	-0.044	-0.010	3.518	1.112	3.996	-0.008	-1.173	-1.703	0.006
4	A	54	LYS	1	0.978	0.986	5.953	-25.034	-25.034	0.000	0.000	0.000	0.000
5	A	55	THR	0	0.015	-0.009	9.607	1.586	1.586	0.000	0.000	0.000	0.000
6	A	56	SER	0	-0.027	-0.005	12.138	-1.114	-1.114	0.000	0.000	0.000	0.000
7	A	57	SER	0	0.046	0.030	15.695	0.060	0.060	0.000	0.000	0.000	0.000
8	A	58	GLU	-1	-0.953	-0.979	18.890	14.004	14.004	0.000	0.000	0.000	0.000
9	A	59	HIS	0	-0.051	-0.045	16.056	-1.216	-1.216	0.000	0.000	0.000	0.000
10	A	60	VAL	0	-0.004	0.013	16.281	0.927	0.927	0.000	0.000	0.000	0.000
11	A	61	THR	0	-0.063	-0.053	10.877	0.093	0.093	0.000	0.000	0.000	0.000
12	A	62	PRO	0	0.005	0.000	14.162	0.005	0.005	0.000	0.000	0.000	0.000
13	A	63	LEU	0	-0.028	-0.011	13.647	1.520	1.520	0.000	0.000	0.000	0.000
14	A	64	ASP	-1	-0.946	-0.974	12.370	21.185	21.185	0.000	0.000	0.000	0.000
15	A	65	PHE	0	-0.056	-0.026	12.452	1.309	1.309	0.000	0.000	0.000	0.000
16	A	66	ASN	0	0.040	0.003	13.860	-2.334	-2.334	0.000	0.000	0.000	0.000
17	A	67	TYR	0	-0.004	0.005	9.936	1.428	1.428	0.000	0.000	0.000	0.000
18	A	68	PRO	0	-0.013	-0.007	14.008	-1.467	-1.467	0.000	0.000	0.000	0.000
19	A	69	ILE	0	0.014	0.018	16.019	0.736	0.736	0.000	0.000	0.000	0.000
20	A	70	HIS	0	-0.002	0.000	17.589	-1.424	-1.424	0.000	0.000	0.000	0.000
21	A	71	ILE	0	-0.014	-0.006	20.707	0.004	0.004	0.000	0.000	0.000	0.000
22	A	72	VAL	0	0.000	-0.003	23.565	-0.233	-0.233	0.000	0.000	0.000	0.000
23	A	73	GLN	0	-0.077	-0.045	27.257	0.256	0.256	0.000	0.000	0.000	0.000
24	A	74	ALA	0	0.031	0.028	29.517	-0.356	-0.356	0.000	0.000	0.000	0.000
25	A	75	PRO	0	-0.005	-0.010	31.273	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	76	GLN	0	0.017	0.007	33.130	0.094	0.094	0.000	0.000	0.000	0.000
27	A	77	ASN	0	0.039	0.016	31.729	-0.402	-0.402	0.000	0.000	0.000	0.000
28	A	78	HIS	0	-0.015	-0.011	35.869	-0.024	-0.024	0.000	0.000	0.000	0.000
29	A	79	HIS	1	0.819	0.906	33.863	-9.153	-9.153	0.000	0.000	0.000	0.000
30	A	80	VAL	0	-0.013	-0.002	33.544	0.144	0.144	0.000	0.000	0.000	0.000
31	A	81	VAL	0	0.019	0.010	28.053	-0.116	-0.116	0.000	0.000	0.000	0.000
32	A	82	GLY	0	0.023	0.013	30.372	-0.122	-0.122	0.000	0.000	0.000	0.000
33	A	83	ILE	0	-0.014	-0.010	24.219	0.342	0.342	0.000	0.000	0.000	0.000
34	A	84	LEU	0	-0.020	-0.008	26.657	-0.388	-0.388	0.000	0.000	0.000	0.000
35	A	85	THR	0	-0.014	-0.005	25.495	0.491	0.491	0.000	0.000	0.000	0.000
36	A	86	PRO	0	-0.012	0.003	21.096	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	87	ARG	1	0.925	0.959	23.004	-12.006	-12.006	0.000	0.000	0.000	0.000
38	A	88	ILE	0	-0.004	0.003	16.905	0.209	0.209	0.000	0.000	0.000	0.000
39	A	89	GLN	0	-0.028	-0.001	20.228	-0.579	-0.579	0.000	0.000	0.000	0.000
40	A	90	VAL	0	0.008	0.000	17.286	0.833	0.833	0.000	0.000	0.000	0.000
41	A	91	SER	0	0.025	-0.007	16.635	-0.597	-0.597	0.000	0.000	0.000	0.000
42	A	92	ASP	-1	-0.843	-0.936	18.908	13.005	13.005	0.000	0.000	0.000	0.000
43	A	93	ASN	0	-0.040	-0.032	15.607	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	94	LEU	0	-0.006	-0.016	13.585	0.612	0.612	0.000	0.000	0.000	0.000
45	A	95	LYS	1	0.892	0.946	17.746	-12.621	-12.621	0.000	0.000	0.000	0.000
46	A	96	PRO	0	-0.005	0.008	20.037	-0.260	-0.260	0.000	0.000	0.000	0.000
47	A	97	TYR	0	-0.010	-0.003	16.867	0.151	0.151	0.000	0.000	0.000	0.000
48	A	98	ILE	0	-0.023	-0.004	17.506	0.591	0.591	0.000	0.000	0.000	0.000
49	A	99	ASP	-1	-0.831	-0.915	19.351	13.532	13.532	0.000	0.000	0.000	0.000
50	A	100	LYS	1	0.969	0.993	17.486	-17.361	-17.361	0.000	0.000	0.000	0.000
51	A	101	PHE	0	-0.056	-0.024	11.954	0.321	0.321	0.000	0.000	0.000	0.000
52	A	102	GLN	0	0.048	-0.009	17.295	0.725	0.725	0.000	0.000	0.000	0.000
53	A	103	ASP	-1	-0.867	-0.929	19.765	13.471	13.471	0.000	0.000	0.000	0.000
54	A	104	ALA	0	-0.053	-0.023	17.597	-0.382	-0.382	0.000	0.000	0.000	0.000
55	A	105	LEU	0	0.017	0.005	14.270	0.042	0.042	0.000	0.000	0.000	0.000
56	A	106	ILE	0	-0.013	0.000	18.069	-0.275	-0.275	0.000	0.000	0.000	0.000
57	A	107	ASN	0	0.022	0.029	21.670	-0.949	-0.949	0.000	0.000	0.000	0.000
58	A	108	GLN	0	0.055	0.031	16.479	0.710	0.710	0.000	0.000	0.000	0.000
59	A	109	ILE	0	0.041	0.018	17.886	-0.266	-0.266	0.000	0.000	0.000	0.000
60	A	110	GLN	0	-0.006	0.001	20.819	-0.280	-0.280	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.021	-0.024	21.821	-0.308	-0.308	0.000	0.000	0.000	0.000
62	A	112	ILE	0	-0.014	0.003	18.104	-0.290	-0.290	0.000	0.000	0.000	0.000
63	A	113	PHE	0	-0.002	-0.011	22.750	-0.434	-0.434	0.000	0.000	0.000	0.000
64	A	114	GLU	-1	-0.836	-0.910	25.888	11.068	11.068	0.000	0.000	0.000	0.000
65	A	115	LYS	1	0.927	0.976	24.493	-12.603	-12.603	0.000	0.000	0.000	0.000
66	A	116	ARG	1	0.864	0.926	21.239	-14.353	-14.353	0.000	0.000	0.000	0.000
67	A	117	GLY	0	-0.020	-0.002	27.717	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	118	TYR	0	-0.092	-0.074	28.566	-0.326	-0.326	0.000	0.000	0.000	0.000
69	A	119	GLN	0	0.001	-0.009	30.886	0.118	0.118	0.000	0.000	0.000	0.000
70	A	120	VAL	0	0.008	0.001	27.415	0.119	0.119	0.000	0.000	0.000	0.000
71	A	121	LEU	0	-0.032	-0.007	30.608	-0.215	-0.215	0.000	0.000	0.000	0.000
72	A	122	ARG	1	0.871	0.909	25.426	-12.027	-12.027	0.000	0.000	0.000	0.000
73	A	123	PHE	0	0.013	0.004	30.074	-0.385	-0.385	0.000	0.000	0.000	0.000
74	A	124	GLN	0	0.013	0.013	30.032	0.318	0.318	0.000	0.000	0.000	0.000
75	A	125	ASP	-1	-0.848	-0.950	30.137	9.954	9.954	0.000	0.000	0.000	0.000
76	A	126	GLU	-1	-0.862	-0.959	31.578	9.145	9.145	0.000	0.000	0.000	0.000
77	A	127	LYS	1	0.908	0.952	33.106	-8.885	-8.885	0.000	0.000	0.000	0.000
78	A	128	ALA	0	-0.016	0.013	34.570	-0.274	-0.274	0.000	0.000	0.000	0.000
79	A	129	LEU	0	-0.037	0.006	32.908	-0.122	-0.122	0.000	0.000	0.000	0.000
80	A	130	ASN	0	0.019	0.018	37.081	-0.208	-0.208	0.000	0.000	0.000	0.000
81	A	131	ALA	0	0.033	-0.013	40.314	0.094	0.094	0.000	0.000	0.000	0.000
82	A	132	GLN	0	0.027	0.015	42.303	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	133	ASP	-1	-0.807	-0.905	37.602	8.365	8.365	0.000	0.000	0.000	0.000
84	A	134	LYS	1	0.858	0.939	36.214	-8.661	-8.661	0.000	0.000	0.000	0.000
85	A	135	ARG	1	0.897	0.940	38.371	-7.160	-7.160	0.000	0.000	0.000	0.000
86	A	136	LYS	1	0.915	0.965	39.057	-7.927	-7.927	0.000	0.000	0.000	0.000
87	A	137	ILE	0	-0.037	-0.004	33.211	0.086	0.086	0.000	0.000	0.000	0.000
88	A	138	PHE	0	-0.032	-0.018	30.891	-0.119	-0.119	0.000	0.000	0.000	0.000
89	A	139	SER	0	0.017	-0.024	29.706	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	140	VAL	0	-0.029	-0.002	28.642	0.003	0.003	0.000	0.000	0.000	0.000
91	A	141	LEU	0	-0.027	-0.004	21.292	0.191	0.191	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.879	-0.943	24.762	12.132	12.132	0.000	0.000	0.000	0.000
93	A	143	LEU	0	0.003	-0.001	17.243	0.497	0.497	0.000	0.000	0.000	0.000
94	A	144	LYS	1	0.916	0.953	20.592	-12.805	-12.805	0.000	0.000	0.000	0.000
95	A	145	GLY	0	0.031	0.006	17.663	0.885	0.885	0.000	0.000	0.000	0.000
96	A	146	TRP	0	-0.038	0.012	16.462	-0.989	-0.989	0.000	0.000	0.000	0.000
97	A	147	VAL	0	0.025	-0.001	12.730	1.086	1.086	0.000	0.000	0.000	0.000
98	A	148	GLY	0	0.049	0.017	13.253	-1.102	-1.102	0.000	0.000	0.000	0.000
99	A	149	ILE	0	-0.023	-0.022	10.732	2.083	2.083	0.000	0.000	0.000	0.000
100	A	150	LEU	0	-0.045	-0.011	12.232	-1.319	-1.319	0.000	0.000	0.000	0.000
101	A	151	GLU	-1	-0.778	-0.876	12.751	17.286	17.286	0.000	0.000	0.000	0.000
102	A	152	ASP	-1	-0.884	-0.947	14.990	14.315	14.315	0.000	0.000	0.000	0.000
103	A	153	LEU	0	-0.035	-0.018	10.964	-0.815	-0.815	0.000	0.000	0.000	0.000
104	A	154	LYS	1	0.972	0.989	13.806	-12.673	-12.673	0.000	0.000	0.000	0.000
105	A	155	MET	0	-0.067	-0.027	8.895	0.181	0.181	0.000	0.000	0.000	0.000
106	A	156	ASN	0	0.061	0.035	13.328	0.395	0.395	0.000	0.000	0.000	0.000
107	A	157	LEU	0	-0.011	-0.027	10.265	1.064	1.064	0.000	0.000	0.000	0.000
108	A	158	LYS	1	0.846	0.920	10.775	-16.946	-16.946	0.000	0.000	0.000	0.000
109	A	159	ASP	-1	-0.828	-0.889	13.283	17.045	17.045	0.000	0.000	0.000	0.000
110	A	160	PRO	0	-0.004	-0.006	14.545	-0.742	-0.742	0.000	0.000	0.000	0.000
111	A	161	ASN	0	-0.017	-0.012	17.205	-1.369	-1.369	0.000	0.000	0.000	0.000
112	A	162	ASN	0	-0.122	-0.067	16.484	-1.172	-1.172	0.000	0.000	0.000	0.000
113	A	163	PRO	0	0.062	0.034	17.654	0.495	0.495	0.000	0.000	0.000	0.000
114	A	164	ASN	0	-0.023	-0.013	19.453	0.062	0.062	0.000	0.000	0.000	0.000
115	A	165	LEU	0	-0.012	-0.005	15.584	-0.204	-0.204	0.000	0.000	0.000	0.000
116	A	166	ASP	-1	-0.770	-0.875	15.449	14.400	14.400	0.000	0.000	0.000	0.000
117	A	167	THR	0	-0.064	-0.048	10.736	0.511	0.511	0.000	0.000	0.000	0.000
118	A	168	LEU	0	0.000	0.022	14.088	-0.436	-0.436	0.000	0.000	0.000	0.000
119	A	169	VAL	0	-0.050	-0.042	9.043	0.952	0.952	0.000	0.000	0.000	0.000
120	A	170	ASP	-1	-0.779	-0.880	10.600	18.634	18.634	0.000	0.000	0.000	0.000
121	A	171	GLN	0	-0.080	-0.055	5.663	2.173	2.173	0.000	0.000	0.000	0.000
122	A	172	SER	0	-0.009	-0.024	6.940	-1.113	-1.113	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.026	-0.016	8.826	-0.124	-0.124	0.000	0.000	0.000	0.000
124	A	174	GLY	0	0.060	0.030	10.908	-0.382	-0.382	0.000	0.000	0.000	0.000
125	A	175	SER	0	0.020	0.011	11.582	1.424	1.424	0.000	0.000	0.000	0.000
126	A	176	VAL	0	-0.020	-0.004	13.557	-1.218	-1.218	0.000	0.000	0.000	0.000
127	A	177	TRP	0	-0.017	-0.018	15.766	0.394	0.394	0.000	0.000	0.000	0.000
128	A	178	PHE	0	0.025	-0.003	15.095	-0.489	-0.489	0.000	0.000	0.000	0.000
129	A	179	ASN	0	-0.029	-0.020	20.233	-0.519	-0.519	0.000	0.000	0.000	0.000
130	A	180	PHE	0	0.007	0.005	23.672	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	181	TYR	0	-0.001	0.003	25.975	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	182	GLU	-1	-0.666	-0.821	29.576	8.818	8.818	0.000	0.000	0.000	0.000
133	A	183	PRO	0	-0.036	-0.019	33.151	-0.077	-0.077	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.902	-0.960	34.757	7.770	7.770	0.000	0.000	0.000	0.000
135	A	185	SER	0	-0.060	-0.052	36.381	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	186	ASN	0	-0.036	-0.014	33.474	0.123	0.123	0.000	0.000	0.000	0.000
137	A	187	ARG	1	0.935	0.980	32.288	-9.293	-9.293	0.000	0.000	0.000	0.000
138	A	188	VAL	0	0.041	0.010	26.568	0.104	0.104	0.000	0.000	0.000	0.000
139	A	189	VAL	0	-0.071	-0.023	27.651	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	190	HIS	0	-0.037	-0.051	20.263	-0.615	-0.615	0.000	0.000	0.000	0.000
141	A	191	ASP	-1	-0.912	-0.945	22.316	13.484	13.484	0.000	0.000	0.000	0.000
142	A	192	PHE	0	0.000	-0.004	16.088	0.421	0.421	0.000	0.000	0.000	0.000
143	A	193	ALA	0	0.038	0.019	16.115	-0.271	-0.271	0.000	0.000	0.000	0.000
144	A	194	VAL	0	-0.072	-0.043	9.711	0.850	0.850	0.000	0.000	0.000	0.000
145	A	195	GLU	-1	-0.874	-0.932	9.543	21.352	21.352	0.000	0.000	0.000	0.000
146	A	196	VAL	0	0.001	-0.011	7.764	3.576	3.576	0.000	0.000	0.000	0.000
147	A	197	GLY	0	0.014	0.027	7.860	1.260	1.260	0.000	0.000	0.000	0.000
148	A	198	THR	0	-0.011	0.000	3.499	-3.648	-2.999	0.006	-0.204	-0.451	0.000
149	A	199	PHE	0	-0.049	-0.021	1.958	-5.696	-5.552	11.836	-5.343	-6.638	-0.001
150	A	200	GLN	0	0.029	0.017	3.738	-5.241	-4.470	0.002	-0.197	-0.575	0.000
151	A	201	ALA	0	0.002	0.003	5.049	4.020	3.998	-0.001	-0.011	0.035	0.000
152	A	202	MET	0	-0.018	-0.016	7.650	-2.381	-2.381	0.000	0.000	0.000	0.000
153	A	203	THR	0	0.018	0.028	10.605	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	204	TYR	0	-0.004	-0.026	13.683	-0.710	-0.710	0.000	0.000	0.000	0.000
155	A	205	THR	0	-0.042	-0.022	13.310	0.468	0.468	0.000	0.000	0.000	0.000
156	A	206	TYR	0	-0.001	0.006	16.034	-0.509	-0.509	0.000	0.000	0.000	0.000
157	A	207	LYS	1	0.969	0.981	18.736	-11.840	-11.840	0.000	0.000	0.000	0.000
158	A	208	HIS	0	0.010	0.010	20.530	-0.878	-0.878	0.000	0.000	0.000	0.000
159	A	209	ASN	0	0.032	0.018	23.921	0.308	0.308	0.000	0.000	0.000	0.000
160	A	210	ASN	0	0.004	-0.012	26.986	0.324	0.324	0.000	0.000	0.000	0.000
161	A	211	SER	0	-0.012	-0.005	28.203	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	212	GLY	0	0.007	0.025	27.516	-0.181	-0.181	0.000	0.000	0.000	0.000
163	A	213	GLY	0	-0.022	-0.018	28.604	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	214	LEU	0	0.013	0.005	27.997	0.322	0.322	0.000	0.000	0.000	0.000
165	A	215	ASN	0	-0.054	-0.035	25.301	-0.091	-0.091	0.000	0.000	0.000	0.000
166	A	216	SER	0	0.037	0.011	27.631	0.179	0.179	0.000	0.000	0.000	0.000
167	A	217	SER	0	0.016	0.036	21.978	0.346	0.346	0.000	0.000	0.000	0.000
168	A	218	ASN	0	-0.028	-0.026	22.541	0.251	0.251	0.000	0.000	0.000	0.000
169	A	219	SER	0	0.007	0.024	23.598	-0.179	-0.179	0.000	0.000	0.000	0.000
170	A	220	ILE	0	-0.021	-0.020	19.635	0.262	0.262	0.000	0.000	0.000	0.000
171	A	221	ILE	0	0.002	0.006	23.164	-0.248	-0.248	0.000	0.000	0.000	0.000
172	A	222	HIS	0	0.088	0.037	19.452	0.571	0.571	0.000	0.000	0.000	0.000
173	A	223	GLU	-1	-0.889	-0.936	22.933	11.121	11.121	0.000	0.000	0.000	0.000
174	A	224	TYR	0	-0.052	-0.023	23.779	-0.218	-0.218	0.000	0.000	0.000	0.000
175	A	225	LEU	0	-0.045	-0.020	18.378	0.444	0.444	0.000	0.000	0.000	0.000
176	A	226	GLU	-1	-0.922	-0.949	18.847	12.938	12.938	0.000	0.000	0.000	0.000
177	A	227	LYS	1	0.928	0.963	19.044	-13.697	-13.697	0.000	0.000	0.000	0.000
178	A	228	ASN	0	0.021	0.006	15.191	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	229	LYS	1	0.941	0.951	14.121	-13.045	-13.045	0.000	0.000	0.000	0.000
180	A	230	GLU	-1	-0.919	-0.949	14.764	16.516	16.516	0.000	0.000	0.000	0.000
181	A	231	ASP	-1	-0.773	-0.892	12.989	24.264	24.264	0.000	0.000	0.000	0.000
182	A	232	ALA	0	-0.011	-0.011	10.205	2.439	2.439	0.000	0.000	0.000	0.000
183	A	233	ILE	0	0.022	0.025	9.883	2.875	2.875	0.000	0.000	0.000	0.000
184	A	234	HIS	1	0.864	0.930	11.441	-17.968	-17.968	0.000	0.000	0.000	0.000
185	A	235	LYS	1	0.892	0.935	7.579	-29.418	-29.418	0.000	0.000	0.000	0.000
186	A	236	ILE	0	0.006	0.003	6.426	6.239	6.239	0.000	0.000	0.000	0.000
187	A	237	LEU	0	0.031	0.015	7.704	2.879	2.879	0.000	0.000	0.000	0.000
188	A	238	ASN	0	0.006	-0.002	8.539	-1.114	-1.114	0.000	0.000	0.000	0.000
189	A	239	ARG	1	0.771	0.859	1.743	-136.384	-140.643	26.594	-13.075	-9.261	0.164
190	A	240	MET	0	-0.005	0.001	5.722	0.657	0.694	-0.001	0.000	-0.035	0.000
191	A	241	TYR	0	-0.006	-0.020	8.353	-1.732	-1.732	0.000	0.000	0.000	0.000
192	A	242	ALA	0	-0.003	0.000	6.893	-1.673	-1.673	0.000	0.000	0.000	0.000
193	A	243	VAL	0	-0.042	-0.019	4.465	-1.668	-1.498	-0.001	-0.013	-0.155	0.000
194	A	244	VAL	0	0.029	0.025	7.539	-3.417	-3.417	0.000	0.000	0.000	0.000
195	A	245	MET	0	-0.013	0.001	11.202	-2.649	-2.649	0.000	0.000	0.000	0.000
196	A	246	LYS	1	0.958	0.988	7.848	-37.007	-37.007	0.000	0.000	0.000	0.000
197	A	247	LYS	1	0.917	0.972	11.073	-24.127	-24.127	0.000	0.000	0.000	0.000
198	A	248	ALA	0	0.017	0.005	12.713	-1.722	-1.722	0.000	0.000	0.000	0.000
199	A	249	VAL	0	-0.017	-0.016	14.803	-1.393	-1.393	0.000	0.000	0.000	0.000
200	A	250	THR	0	-0.094	-0.044	13.652	-0.823	-0.823	0.000	0.000	0.000	0.000
201	A	251	GLU	-1	-0.841	-0.914	16.142	16.675	16.675	0.000	0.000	0.000	0.000
202	A	252	LEU	0	-0.029	0.013	18.538	-1.168	-1.168	0.000	0.000	0.000	0.000
203	A	253	THR	0	0.017	0.010	20.582	-0.400	-0.400	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.943	0.969	22.909	-10.795	-10.795	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.905	-0.966	25.597	11.943	11.943	0.000	0.000	0.000	0.000
206	A	256	ASN	0	-0.053	-0.019	21.580	-0.880	-0.880	0.000	0.000	0.000	0.000
207	A	257	ILE	0	-0.018	-0.005	24.306	-0.287	-0.287	0.000	0.000	0.000	0.000
208	A	258	ASP	-1	-0.790	-0.889	27.036	9.916	9.916	0.000	0.000	0.000	0.000
209	A	259	LYS	1	0.845	0.955	25.060	-12.756	-12.756	0.000	0.000	0.000	0.000
210	A	260	TYR	0	0.001	-0.007	30.313	-0.257	-0.257	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.988	0.992	33.486	-9.133	-9.133	0.000	0.000	0.000	0.000
212	A	262	GLU	-1	-0.869	-0.887	34.987	7.604	7.604	0.000	0.000	0.000	0.000
213	A	263	ALA	0	0.030	0.008	37.360	-0.204	-0.204	0.000	0.000	0.000	0.000
214	A	264	ILE	0	0.004	0.006	33.275	-0.183	-0.183	0.000	0.000	0.000	0.000
215	A	265	ASP	-1	-0.811	-0.898	37.733	8.482	8.482	0.000	0.000	0.000	0.000
216	A	266	ARG	1	0.786	0.855	39.860	-7.842	-7.842	0.000	0.000	0.000	0.000
217	A	267	MET	0	-0.076	-0.030	38.057	-0.214	-0.214	0.000	0.000	0.000	0.000
218	A	268	LYS	1	0.814	0.924	36.651	-8.732	-8.732	0.000	0.000	0.000	0.000
219	A	269	GLY	0	-0.037	0.000	42.269	-0.125	-0.125	0.000	0.000	0.000	0.000
220	A	270	PHE	0	-0.055	-0.016	39.366	-0.107	-0.107	0.000	0.000	0.000	0.000
221	A	271	LYS	1	0.954	0.971	42.809	-6.691	-6.691	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)