FMO DATABASE

FMODB ID: V5MM1

Calculation Name: 2H4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H4R

Chain ID: A

ChEMBL ID:

UniProt ID: O73790

Base Structure: X-ray

Registration Date: 2023-09-20

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	370
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6707803.667861
FMO2-HF: Nuclear repulsion	6556341.39444
FMO2-HF: Total energy	-151462.273421
FMO2-MP2: Total energy	-151902.291957

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:-2:GLU)

Summations of interaction energy for fragment #1(A:-2: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.
-182.794	-191.327	34.772	-15.962	-10.28	0.097

Interaction energy analysis for fragmet #1(A:-2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.818 / q_NPA : -0.890

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	0	SER	0	-0.061	-0.057	1.510	-36.710	-47.757	31.520	-13.981	-6.493	0.085
4	A	1	MET	0	-0.053	-0.028	2.213	-13.679	-12.576	3.237	-1.660	-2.680	0.011
5	A	2	GLU	-1	-0.911	-0.948	4.465	28.474	28.815	-0.001	-0.040	-0.301	0.000
6	A	3	GLN	0	0.002	0.003	5.886	-6.387	-6.387	0.000	0.000	0.000	0.000
7	A	4	VAL	0	-0.012	0.013	7.757	-3.134	-3.134	0.000	0.000	0.000	0.000
8	A	5	SER	0	0.000	-0.016	8.436	-1.903	-1.903	0.000	0.000	0.000	0.000
9	A	6	ALA	0	0.035	0.018	10.254	-2.228	-2.228	0.000	0.000	0.000	0.000
10	A	7	SER	0	-0.072	-0.027	12.060	-1.782	-1.782	0.000	0.000	0.000	0.000
11	A	8	ILE	0	-0.001	-0.016	11.725	-1.611	-1.611	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.018	0.019	14.392	-1.355	-1.355	0.000	0.000	0.000	0.000
13	A	10	ASN	0	0.006	-0.012	15.984	-1.883	-1.883	0.000	0.000	0.000	0.000
14	A	11	PHE	0	0.028	0.011	17.816	-0.946	-0.946	0.000	0.000	0.000	0.000
15	A	12	THR	0	-0.051	-0.052	18.142	-0.805	-0.805	0.000	0.000	0.000	0.000
16	A	13	VAL	0	0.011	0.006	20.637	-0.713	-0.713	0.000	0.000	0.000	0.000
17	A	14	ASP	-1	-0.824	-0.898	22.668	12.538	12.538	0.000	0.000	0.000	0.000
18	A	15	LEU	0	-0.040	-0.025	22.756	-0.586	-0.586	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.022	-0.019	24.676	-0.575	-0.575	0.000	0.000	0.000	0.000
20	A	17	ASN	0	0.002	-0.003	26.612	-0.726	-0.726	0.000	0.000	0.000	0.000
21	A	18	LYS	1	0.826	0.898	28.215	-10.093	-10.093	0.000	0.000	0.000	0.000
22	A	19	LEU	0	-0.034	-0.012	27.508	-0.398	-0.398	0.000	0.000	0.000	0.000
23	A	20	ASN	0	-0.012	-0.012	30.611	-0.699	-0.699	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.895	-0.946	32.444	9.086	9.086	0.000	0.000	0.000	0.000
25	A	22	THR	0	-0.048	-0.009	33.765	-0.328	-0.328	0.000	0.000	0.000	0.000
26	A	23	ASN	0	-0.053	-0.034	33.899	-0.279	-0.279	0.000	0.000	0.000	0.000
27	A	24	ARG	1	0.957	0.985	34.610	-8.534	-8.534	0.000	0.000	0.000	0.000
28	A	25	ASP	-1	-0.828	-0.906	37.509	7.800	7.800	0.000	0.000	0.000	0.000
29	A	26	LYS	1	0.847	0.911	36.293	-8.060	-8.060	0.000	0.000	0.000	0.000
30	A	27	ASN	0	0.029	0.009	32.500	0.095	0.095	0.000	0.000	0.000	0.000
31	A	28	ILE	0	-0.006	0.012	28.367	-0.035	-0.035	0.000	0.000	0.000	0.000
32	A	29	PHE	0	-0.021	-0.004	24.471	0.295	0.295	0.000	0.000	0.000	0.000
33	A	30	PHE	0	0.014	0.010	22.006	-0.100	-0.100	0.000	0.000	0.000	0.000
34	A	31	SER	0	-0.004	-0.007	19.232	0.486	0.486	0.000	0.000	0.000	0.000
35	A	32	PRO	0	0.005	0.010	18.008	0.100	0.100	0.000	0.000	0.000	0.000
36	A	33	TRP	0	0.070	0.035	10.998	0.847	0.847	0.000	0.000	0.000	0.000
37	A	34	SER	0	-0.057	0.001	16.114	0.377	0.377	0.000	0.000	0.000	0.000
38	A	35	ILE	0	0.039	0.015	18.607	0.191	0.191	0.000	0.000	0.000	0.000
39	A	36	SER	0	0.046	0.025	15.869	0.176	0.176	0.000	0.000	0.000	0.000
40	A	37	SER	0	0.010	-0.035	14.166	0.238	0.238	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.069	-0.040	15.736	0.116	0.116	0.000	0.000	0.000	0.000
42	A	39	LEU	0	0.017	0.006	19.324	-0.309	-0.309	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.052	0.045	14.110	-0.318	-0.318	0.000	0.000	0.000	0.000
44	A	41	LEU	0	0.006	0.013	16.199	0.205	0.205	0.000	0.000	0.000	0.000
45	A	42	THR	0	-0.016	-0.017	17.971	-0.553	-0.553	0.000	0.000	0.000	0.000
46	A	43	TYR	0	0.017	0.006	13.372	-0.776	-0.776	0.000	0.000	0.000	0.000
47	A	44	LEU	0	-0.029	-0.010	13.943	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	45	ALA	0	-0.056	-0.025	16.840	-0.359	-0.359	0.000	0.000	0.000	0.000
49	A	46	ALA	0	-0.007	0.013	20.192	-0.800	-0.800	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.890	0.949	20.263	-14.284	-14.284	0.000	0.000	0.000	0.000
51	A	48	GLY	0	0.041	0.011	23.220	-0.341	-0.341	0.000	0.000	0.000	0.000
52	A	49	SER	0	0.006	0.004	23.516	0.515	0.515	0.000	0.000	0.000	0.000
53	A	50	THR	0	0.017	0.017	24.341	0.057	0.057	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.002	-0.009	19.482	0.328	0.328	0.000	0.000	0.000	0.000
55	A	52	ARG	1	0.807	0.879	19.876	-12.019	-12.019	0.000	0.000	0.000	0.000
56	A	53	GLU	-1	-0.698	-0.817	21.063	11.805	11.805	0.000	0.000	0.000	0.000
57	A	54	MET	0	-0.075	-0.039	19.748	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	55	ALA	0	0.013	-0.003	16.672	0.446	0.446	0.000	0.000	0.000	0.000
59	A	56	GLU	-1	-0.751	-0.834	17.700	13.675	13.675	0.000	0.000	0.000	0.000
60	A	57	VAL	0	-0.013	-0.002	20.248	0.213	0.213	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.081	-0.041	17.132	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	59	HIS	0	-0.014	-0.012	16.545	1.728	1.728	0.000	0.000	0.000	0.000
63	A	60	PHE	0	-0.077	-0.039	13.379	1.359	1.359	0.000	0.000	0.000	0.000
64	A	61	THR	0	-0.051	-0.040	13.445	1.274	1.274	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.891	-0.937	16.119	16.024	16.024	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.041	-0.008	18.999	-0.926	-0.926	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.048	0.013	11.175	0.067	0.067	0.000	0.000	0.000	0.000
68	A	92	GLU	-1	-0.930	-0.973	8.658	28.934	28.934	0.000	0.000	0.000	0.000
69	A	93	ASN	0	0.021	0.013	4.607	0.192	0.295	-0.001	-0.016	-0.087	0.000
70	A	94	ILE	0	0.096	0.051	5.825	5.655	5.655	0.000	0.000	0.000	0.000
71	A	95	HIS	0	0.014	0.026	8.573	0.850	0.850	0.000	0.000	0.000	0.000
72	A	96	SER	0	0.005	-0.006	4.074	-4.497	-4.292	0.000	-0.048	-0.157	0.000
73	A	97	GLY	0	0.032	0.018	5.196	3.477	3.477	0.000	0.000	0.000	0.000
74	A	98	PHE	0	-0.009	-0.011	5.990	-2.775	-2.775	0.000	0.000	0.000	0.000
75	A	99	LYS	1	0.792	0.890	6.489	-46.453	-46.453	0.000	0.000	0.000	0.000
76	A	100	GLU	-1	-0.767	-0.848	3.611	45.593	46.355	0.017	-0.217	-0.562	0.001
77	A	101	LEU	0	-0.003	0.002	6.364	-3.473	-3.473	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.023	-0.001	8.001	-2.783	-2.783	0.000	0.000	0.000	0.000
79	A	103	THR	0	-0.048	-0.039	8.909	-3.051	-3.051	0.000	0.000	0.000	0.000
80	A	104	ALA	0	-0.054	-0.028	7.889	-1.946	-1.946	0.000	0.000	0.000	0.000
81	A	105	PHE	0	0.003	-0.013	9.964	-2.012	-2.012	0.000	0.000	0.000	0.000
82	A	106	ASN	0	-0.052	-0.028	13.001	-2.685	-2.685	0.000	0.000	0.000	0.000
83	A	107	LYS	1	0.953	0.994	9.707	-27.251	-27.251	0.000	0.000	0.000	0.000
84	A	108	PRO	0	0.010	-0.001	15.084	-0.681	-0.681	0.000	0.000	0.000	0.000
85	A	109	ARG	1	0.917	0.945	17.556	-15.716	-15.716	0.000	0.000	0.000	0.000
86	A	110	ASN	0	-0.018	0.012	14.031	0.329	0.329	0.000	0.000	0.000	0.000
87	A	111	ASN	0	-0.023	-0.012	17.738	-0.357	-0.357	0.000	0.000	0.000	0.000
88	A	112	TYR	0	0.018	0.009	13.780	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	113	SER	0	-0.041	-0.020	19.564	0.197	0.197	0.000	0.000	0.000	0.000
90	A	114	LEU	0	0.037	0.019	15.651	-0.522	-0.522	0.000	0.000	0.000	0.000
91	A	115	ARG	1	0.843	0.933	19.343	-12.038	-12.038	0.000	0.000	0.000	0.000
92	A	116	SER	0	0.046	-0.003	18.944	-0.479	-0.479	0.000	0.000	0.000	0.000
93	A	117	ALA	0	-0.025	-0.015	21.071	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	118	ASN	0	0.021	0.030	17.932	-1.139	-1.139	0.000	0.000	0.000	0.000
95	A	119	ARG	1	0.864	0.930	21.535	-12.519	-12.519	0.000	0.000	0.000	0.000
96	A	120	ILE	0	0.021	0.028	22.426	-0.486	-0.486	0.000	0.000	0.000	0.000
97	A	121	TYR	0	-0.003	-0.014	24.930	0.098	0.098	0.000	0.000	0.000	0.000
98	A	122	VAL	0	0.000	-0.008	28.087	-0.101	-0.101	0.000	0.000	0.000	0.000
99	A	123	GLU	-1	-0.698	-0.830	30.118	8.636	8.636	0.000	0.000	0.000	0.000
100	A	124	LYS	1	0.958	0.978	33.163	-8.356	-8.356	0.000	0.000	0.000	0.000
101	A	125	THR	0	-0.062	-0.069	34.545	0.089	0.089	0.000	0.000	0.000	0.000
102	A	126	TYR	0	-0.054	-0.028	30.794	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.021	0.019	31.628	0.133	0.133	0.000	0.000	0.000	0.000
104	A	128	LEU	0	-0.008	-0.007	26.392	0.165	0.165	0.000	0.000	0.000	0.000
105	A	129	LEU	0	0.029	0.016	23.990	-0.224	-0.224	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.038	0.005	23.625	0.628	0.628	0.000	0.000	0.000	0.000
107	A	131	THR	0	0.036	0.013	19.138	0.344	0.344	0.000	0.000	0.000	0.000
108	A	132	TYR	0	-0.006	-0.017	18.871	0.644	0.644	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.012	0.000	19.091	0.758	0.758	0.000	0.000	0.000	0.000
110	A	134	GLN	0	-0.014	-0.005	18.259	0.890	0.890	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.004	0.004	13.833	1.209	1.209	0.000	0.000	0.000	0.000
112	A	136	SER	0	0.008	-0.014	14.503	1.695	1.695	0.000	0.000	0.000	0.000
113	A	137	LYS	1	0.834	0.900	15.970	-13.882	-13.882	0.000	0.000	0.000	0.000
114	A	138	LYS	1	0.909	0.960	10.088	-28.039	-28.039	0.000	0.000	0.000	0.000
115	A	139	TYR	0	-0.002	-0.005	8.164	1.598	1.598	0.000	0.000	0.000	0.000
116	A	140	TYR	0	0.039	-0.028	11.824	1.406	1.406	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.846	0.936	11.732	-26.969	-26.969	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.036	0.032	17.032	-1.137	-1.137	0.000	0.000	0.000	0.000
119	A	143	GLU	-1	-0.816	-0.884	19.278	14.650	14.650	0.000	0.000	0.000	0.000
120	A	144	PRO	0	-0.007	0.001	22.054	-0.413	-0.413	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.018	0.006	25.054	0.061	0.061	0.000	0.000	0.000	0.000
122	A	146	LYS	1	0.842	0.911	28.425	-10.268	-10.268	0.000	0.000	0.000	0.000
123	A	147	VAL	0	0.027	0.023	31.352	-0.265	-0.265	0.000	0.000	0.000	0.000
124	A	148	ASN	0	-0.004	-0.015	34.205	0.043	0.043	0.000	0.000	0.000	0.000
125	A	149	PHE	0	0.026	0.003	31.850	-0.175	-0.175	0.000	0.000	0.000	0.000
126	A	150	LYS	1	0.913	0.949	37.594	-8.663	-8.663	0.000	0.000	0.000	0.000
127	A	151	THR	0	-0.004	-0.001	40.371	-0.133	-0.133	0.000	0.000	0.000	0.000
128	A	152	ALA	0	0.023	0.028	40.717	-0.177	-0.177	0.000	0.000	0.000	0.000
129	A	153	PRO	0	0.033	0.032	38.762	0.205	0.205	0.000	0.000	0.000	0.000
130	A	154	GLU	-1	-0.741	-0.858	38.825	8.041	8.041	0.000	0.000	0.000	0.000
131	A	155	GLN	0	-0.033	0.002	39.331	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	156	SER	0	0.023	-0.001	35.301	0.219	0.219	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.805	0.871	35.079	-7.963	-7.963	0.000	0.000	0.000	0.000
134	A	158	LYS	1	0.861	0.921	35.611	-7.621	-7.621	0.000	0.000	0.000	0.000
135	A	159	GLU	-1	-0.860	-0.916	32.354	10.052	10.052	0.000	0.000	0.000	0.000
136	A	160	ILE	0	0.034	0.016	30.131	0.215	0.215	0.000	0.000	0.000	0.000
137	A	161	ASN	0	-0.013	-0.012	31.212	0.517	0.517	0.000	0.000	0.000	0.000
138	A	162	THR	0	-0.042	-0.035	33.395	-0.214	-0.214	0.000	0.000	0.000	0.000
139	A	163	TRP	0	-0.013	0.005	23.271	0.010	0.010	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.037	0.004	27.394	0.266	0.266	0.000	0.000	0.000	0.000
141	A	165	GLU	-1	-0.809	-0.876	28.220	9.320	9.320	0.000	0.000	0.000	0.000
142	A	166	LYS	1	0.928	0.970	29.901	-9.335	-9.335	0.000	0.000	0.000	0.000
143	A	167	GLN	0	-0.028	-0.010	22.506	-0.081	-0.081	0.000	0.000	0.000	0.000
144	A	168	THR	0	-0.031	-0.038	25.355	0.202	0.202	0.000	0.000	0.000	0.000
145	A	169	GLU	-1	-0.832	-0.902	26.963	11.124	11.124	0.000	0.000	0.000	0.000
146	A	170	SER	0	-0.017	-0.025	29.511	-0.254	-0.254	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.831	0.938	29.245	-10.322	-10.322	0.000	0.000	0.000	0.000
148	A	172	ILE	0	-0.007	0.007	26.892	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	173	LYS	1	0.814	0.906	30.977	-8.835	-8.835	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.061	-0.052	33.978	0.002	0.002	0.000	0.000	0.000	0.000
151	A	175	LEU	0	0.068	0.065	28.234	-0.115	-0.115	0.000	0.000	0.000	0.000
152	A	176	LEU	0	0.002	0.017	31.315	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	177	SER	0	0.072	0.012	34.537	-0.315	-0.315	0.000	0.000	0.000	0.000
154	A	178	SER	0	0.012	-0.019	38.153	0.132	0.132	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.828	-0.895	40.086	7.758	7.758	0.000	0.000	0.000	0.000
156	A	180	ASP	-1	-0.787	-0.860	34.821	9.148	9.148	0.000	0.000	0.000	0.000
157	A	181	VAL	0	-0.020	-0.012	35.012	0.243	0.243	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.854	0.914	37.506	-8.175	-8.175	0.000	0.000	0.000	0.000
159	A	183	ALA	0	0.042	0.030	38.982	0.212	0.212	0.000	0.000	0.000	0.000
160	A	184	THR	0	0.000	-0.001	38.963	0.026	0.026	0.000	0.000	0.000	0.000
161	A	185	THR	0	-0.086	-0.042	34.714	0.213	0.213	0.000	0.000	0.000	0.000
162	A	186	ARG	1	0.877	0.929	32.911	-8.979	-8.979	0.000	0.000	0.000	0.000
163	A	187	LEU	0	0.018	0.003	25.840	0.199	0.199	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.019	0.002	29.505	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	189	LEU	0	0.001	0.004	22.278	0.228	0.228	0.000	0.000	0.000	0.000
166	A	190	VAL	0	-0.013	-0.002	25.770	-0.287	-0.287	0.000	0.000	0.000	0.000
167	A	191	ASN	0	0.034	-0.002	21.898	0.842	0.842	0.000	0.000	0.000	0.000
168	A	192	ALA	0	0.065	0.046	23.697	-0.242	-0.242	0.000	0.000	0.000	0.000
169	A	193	ILE	0	-0.019	-0.014	19.080	0.523	0.523	0.000	0.000	0.000	0.000
170	A	194	TYR	0	-0.051	-0.023	23.246	-0.440	-0.440	0.000	0.000	0.000	0.000
171	A	195	PHE	0	-0.018	-0.006	19.613	0.635	0.635	0.000	0.000	0.000	0.000
172	A	196	LYS	1	0.857	0.920	22.711	-11.489	-11.489	0.000	0.000	0.000	0.000
173	A	197	ALA	0	0.012	-0.006	22.213	0.649	0.649	0.000	0.000	0.000	0.000
174	A	198	GLU	-1	-0.839	-0.914	24.170	9.665	9.665	0.000	0.000	0.000	0.000
175	A	199	TRP	0	-0.018	-0.026	24.866	0.654	0.654	0.000	0.000	0.000	0.000
176	A	200	GLU	-1	-0.871	-0.936	23.403	12.313	12.313	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.011	0.014	26.347	-0.280	-0.280	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.815	0.903	29.864	-9.777	-9.777	0.000	0.000	0.000	0.000
179	A	203	PHE	0	-0.003	-0.007	31.330	-0.246	-0.246	0.000	0.000	0.000	0.000
180	A	204	GLN	0	-0.042	-0.038	34.966	0.131	0.131	0.000	0.000	0.000	0.000
181	A	205	ALA	0	0.038	0.014	38.470	-0.096	-0.096	0.000	0.000	0.000	0.000
182	A	206	GLU	-1	-0.809	-0.879	40.109	7.290	7.290	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.847	0.908	40.704	-7.499	-7.499	0.000	0.000	0.000	0.000
184	A	208	THR	0	-0.068	-0.049	38.942	0.031	0.031	0.000	0.000	0.000	0.000
185	A	209	SER	0	-0.015	0.004	41.402	-0.202	-0.202	0.000	0.000	0.000	0.000
186	A	210	ILE	0	-0.012	-0.006	43.074	0.140	0.140	0.000	0.000	0.000	0.000
187	A	211	GLN	0	-0.011	-0.014	42.656	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	212	PRO	0	-0.021	0.002	43.798	0.095	0.095	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.008	0.006	36.032	0.025	0.025	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.782	0.817	41.634	-7.397	-7.397	0.000	0.000	0.000	0.000
191	A	215	LEU	0	0.008	0.000	40.541	0.121	0.121	0.000	0.000	0.000	0.000
192	A	216	SER	0	-0.017	-0.015	41.092	0.057	0.057	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.838	0.902	43.628	-6.981	-6.981	0.000	0.000	0.000	0.000
194	A	218	ASN	0	-0.017	-0.006	46.228	-0.015	-0.015	0.000	0.000	0.000	0.000
195	A	219	LYS	1	0.952	0.974	46.271	-6.534	-6.534	0.000	0.000	0.000	0.000
196	A	220	SER	0	-0.023	-0.001	44.665	0.147	0.147	0.000	0.000	0.000	0.000
197	A	221	LYS	1	0.902	0.948	42.484	-7.255	-7.255	0.000	0.000	0.000	0.000
198	A	222	PRO	0	0.000	0.000	43.642	0.133	0.133	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.010	0.011	38.418	0.076	0.076	0.000	0.000	0.000	0.000
200	A	224	LYS	1	0.841	0.890	39.740	-7.788	-7.788	0.000	0.000	0.000	0.000
201	A	225	MET	0	-0.035	0.000	38.521	0.305	0.305	0.000	0.000	0.000	0.000
202	A	226	MET	0	0.033	0.043	32.851	-0.168	-0.168	0.000	0.000	0.000	0.000
203	A	227	TYR	0	-0.056	-0.046	37.531	0.008	0.008	0.000	0.000	0.000	0.000
204	A	228	MET	0	-0.028	-0.008	32.330	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	229	ARG	1	0.829	0.902	37.458	-7.387	-7.387	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.807	-0.888	33.164	8.926	8.926	0.000	0.000	0.000	0.000
207	A	231	THR	0	-0.058	-0.040	30.301	-0.111	-0.111	0.000	0.000	0.000	0.000
208	A	232	PHE	0	0.008	0.000	27.493	0.252	0.252	0.000	0.000	0.000	0.000
209	A	233	PRO	0	-0.006	0.011	24.046	-0.251	-0.251	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.019	-0.018	26.727	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	235	LEU	0	-0.021	0.003	25.197	0.020	0.020	0.000	0.000	0.000	0.000
212	A	236	ILE	0	-0.004	-0.015	28.609	-0.173	-0.173	0.000	0.000	0.000	0.000
213	A	237	MET	0	0.013	0.014	28.125	0.018	0.018	0.000	0.000	0.000	0.000
214	A	238	GLU	-1	-0.885	-0.951	31.976	7.946	7.946	0.000	0.000	0.000	0.000
215	A	239	LYS	1	0.905	0.942	33.362	-8.906	-8.906	0.000	0.000	0.000	0.000
216	A	240	MET	0	-0.035	0.005	29.902	0.111	0.111	0.000	0.000	0.000	0.000
217	A	241	ASN	0	-0.044	-0.023	34.233	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	242	PHE	0	-0.011	0.004	27.767	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	243	LYS	1	0.904	0.950	31.584	-8.331	-8.331	0.000	0.000	0.000	0.000
220	A	244	MET	0	-0.035	-0.018	23.306	0.094	0.094	0.000	0.000	0.000	0.000
221	A	245	ILE	0	0.005	0.019	27.816	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	246	GLU	-1	-0.717	-0.811	20.920	13.977	13.977	0.000	0.000	0.000	0.000
223	A	247	LEU	0	0.011	-0.003	24.488	-0.348	-0.348	0.000	0.000	0.000	0.000
224	A	248	PRO	0	0.003	-0.002	22.075	0.374	0.374	0.000	0.000	0.000	0.000
225	A	249	TYR	0	0.012	-0.001	20.908	-0.425	-0.425	0.000	0.000	0.000	0.000
226	A	250	VAL	0	0.012	-0.009	22.037	0.301	0.301	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.732	0.856	18.164	-14.724	-14.724	0.000	0.000	0.000	0.000
228	A	252	ARG	1	0.816	0.893	19.227	-12.534	-12.534	0.000	0.000	0.000	0.000
229	A	253	GLU	-1	-0.827	-0.892	15.490	17.638	17.638	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.036	-0.024	15.247	1.082	1.082	0.000	0.000	0.000	0.000
231	A	255	SER	0	-0.011	-0.027	17.671	-0.569	-0.569	0.000	0.000	0.000	0.000
232	A	256	MET	0	-0.046	0.001	20.112	0.340	0.340	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.031	0.017	18.734	-0.358	-0.358	0.000	0.000	0.000	0.000
234	A	258	ILE	0	-0.005	-0.016	23.624	-0.065	-0.065	0.000	0.000	0.000	0.000
235	A	259	LEU	0	0.006	0.004	24.973	-0.075	-0.075	0.000	0.000	0.000	0.000
236	A	260	LEU	0	0.003	0.001	29.001	-0.140	-0.140	0.000	0.000	0.000	0.000
237	A	261	PRO	0	0.059	0.039	32.824	0.049	0.049	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.843	-0.917	34.968	8.142	8.142	0.000	0.000	0.000	0.000
239	A	263	ASP	-1	-0.825	-0.883	37.658	7.179	7.179	0.000	0.000	0.000	0.000
240	A	264	ILE	0	-0.005	-0.003	39.542	0.126	0.126	0.000	0.000	0.000	0.000
241	A	265	LYS	1	0.930	0.958	40.363	-7.525	-7.525	0.000	0.000	0.000	0.000
242	A	266	ASP	-1	-0.817	-0.904	38.335	7.839	7.839	0.000	0.000	0.000	0.000
243	A	267	GLY	0	0.012	0.015	41.929	-0.158	-0.158	0.000	0.000	0.000	0.000
244	A	268	THR	0	-0.052	-0.014	39.652	-0.104	-0.104	0.000	0.000	0.000	0.000
245	A	269	THR	0	0.091	0.031	37.234	-0.088	-0.088	0.000	0.000	0.000	0.000
246	A	270	GLY	0	-0.010	-0.015	38.361	0.013	0.013	0.000	0.000	0.000	0.000
247	A	271	LEU	0	0.004	0.014	32.128	0.133	0.133	0.000	0.000	0.000	0.000
248	A	272	GLU	-1	-0.843	-0.907	34.012	7.900	7.900	0.000	0.000	0.000	0.000
249	A	273	GLN	0	-0.087	-0.061	34.164	-0.053	-0.053	0.000	0.000	0.000	0.000
250	A	274	LEU	0	0.048	0.020	30.418	0.162	0.162	0.000	0.000	0.000	0.000
251	A	275	GLU	-1	-0.746	-0.843	30.078	9.822	9.822	0.000	0.000	0.000	0.000
252	A	276	ARG	1	0.815	0.911	30.960	-8.052	-8.052	0.000	0.000	0.000	0.000
253	A	277	GLU	-1	-0.777	-0.873	30.369	9.431	9.431	0.000	0.000	0.000	0.000
254	A	278	LEU	0	-0.006	0.028	24.382	0.332	0.332	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.003	-0.014	22.612	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	280	TYR	0	0.039	0.040	14.060	0.252	0.252	0.000	0.000	0.000	0.000
257	A	281	GLU	-1	-0.913	-0.948	19.037	14.322	14.322	0.000	0.000	0.000	0.000
258	A	282	ARG	1	0.882	0.912	20.068	-10.521	-10.521	0.000	0.000	0.000	0.000
259	A	283	LEU	0	-0.008	0.002	20.199	-0.044	-0.044	0.000	0.000	0.000	0.000
260	A	284	SER	0	-0.029	-0.026	16.499	0.385	0.385	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.943	-0.969	18.420	12.353	12.353	0.000	0.000	0.000	0.000
262	A	286	TRP	0	-0.028	-0.040	20.442	-0.285	-0.285	0.000	0.000	0.000	0.000
263	A	287	ALA	0	-0.007	0.000	18.441	-0.240	-0.240	0.000	0.000	0.000	0.000
264	A	288	ASP	-1	-0.807	-0.868	15.428	17.630	17.630	0.000	0.000	0.000	0.000
265	A	289	SER	0	0.012	0.018	18.895	-0.089	-0.089	0.000	0.000	0.000	0.000
266	A	290	LYS	1	0.874	0.918	18.256	-14.238	-14.238	0.000	0.000	0.000	0.000
267	A	291	MET	0	0.022	0.021	23.456	-0.423	-0.423	0.000	0.000	0.000	0.000
268	A	292	MET	0	-0.051	-0.015	21.866	-0.415	-0.415	0.000	0.000	0.000	0.000
269	A	293	THR	0	0.007	-0.004	25.445	0.254	0.254	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.834	-0.900	24.882	11.362	11.362	0.000	0.000	0.000	0.000
271	A	295	THR	0	-0.033	-0.023	28.649	-0.410	-0.410	0.000	0.000	0.000	0.000
272	A	296	LEU	0	0.004	0.015	32.168	0.086	0.086	0.000	0.000	0.000	0.000
273	A	297	VAL	0	-0.004	-0.012	32.194	-0.195	-0.195	0.000	0.000	0.000	0.000
274	A	298	ASP	-1	-0.775	-0.859	35.479	7.298	7.298	0.000	0.000	0.000	0.000
275	A	299	LEU	0	0.026	0.016	31.639	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	300	HIS	0	-0.059	-0.045	35.924	-0.160	-0.160	0.000	0.000	0.000	0.000
277	A	301	LEU	0	0.035	0.014	30.459	0.121	0.121	0.000	0.000	0.000	0.000
278	A	302	PRO	0	-0.013	0.000	34.276	-0.128	-0.128	0.000	0.000	0.000	0.000
279	A	303	LYS	1	0.781	0.865	34.284	-8.022	-8.022	0.000	0.000	0.000	0.000
280	A	304	PHE	0	-0.043	-0.027	29.414	-0.179	-0.179	0.000	0.000	0.000	0.000
281	A	305	SER	0	-0.035	-0.039	31.913	0.323	0.323	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.024	-0.001	29.177	-0.262	-0.262	0.000	0.000	0.000	0.000
283	A	307	GLU	-1	-0.819	-0.901	29.478	9.591	9.591	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.823	-0.907	29.010	9.859	9.859	0.000	0.000	0.000	0.000
285	A	309	ARG	1	0.801	0.868	29.187	-9.038	-9.038	0.000	0.000	0.000	0.000
286	A	310	ILE	0	0.012	-0.003	27.940	-0.272	-0.272	0.000	0.000	0.000	0.000
287	A	311	ASP	-1	-0.807	-0.911	29.266	10.276	10.276	0.000	0.000	0.000	0.000
288	A	312	LEU	0	0.022	0.004	24.728	-0.183	-0.183	0.000	0.000	0.000	0.000
289	A	313	ARG	1	0.790	0.905	28.851	-9.579	-9.579	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.770	-0.896	30.396	9.403	9.403	0.000	0.000	0.000	0.000
291	A	315	THR	0	0.016	0.017	28.113	-0.231	-0.231	0.000	0.000	0.000	0.000
292	A	316	LEU	0	0.020	-0.002	23.973	0.155	0.155	0.000	0.000	0.000	0.000
293	A	317	ARG	1	0.825	0.902	27.528	-9.333	-9.333	0.000	0.000	0.000	0.000
294	A	318	ASN	0	-0.036	-0.017	30.223	-0.182	-0.182	0.000	0.000	0.000	0.000
295	A	319	MET	0	-0.018	0.010	23.308	-0.077	-0.077	0.000	0.000	0.000	0.000
296	A	320	GLY	0	0.073	0.047	26.908	0.230	0.230	0.000	0.000	0.000	0.000
297	A	321	MET	0	-0.074	-0.006	24.075	0.060	0.060	0.000	0.000	0.000	0.000
298	A	322	THR	0	0.019	-0.013	26.406	-0.453	-0.453	0.000	0.000	0.000	0.000
299	A	323	THR	0	-0.052	-0.070	27.772	-0.401	-0.401	0.000	0.000	0.000	0.000
300	A	324	ALA	0	0.004	-0.001	25.668	-0.236	-0.236	0.000	0.000	0.000	0.000
301	A	325	PHE	0	-0.001	-0.006	27.026	-0.090	-0.090	0.000	0.000	0.000	0.000
302	A	326	THR	0	-0.011	-0.003	30.882	-0.505	-0.505	0.000	0.000	0.000	0.000
303	A	327	THR	0	0.011	-0.013	32.662	0.266	0.266	0.000	0.000	0.000	0.000
304	A	328	ASN	0	0.039	0.014	33.085	0.086	0.086	0.000	0.000	0.000	0.000
305	A	329	ALA	0	-0.005	0.023	28.591	0.271	0.271	0.000	0.000	0.000	0.000
306	A	330	ASP	-1	-0.842	-0.927	26.756	11.178	11.178	0.000	0.000	0.000	0.000
307	A	331	PHE	0	0.030	0.014	22.775	0.488	0.488	0.000	0.000	0.000	0.000
308	A	332	ARG	1	0.845	0.914	24.938	-10.618	-10.618	0.000	0.000	0.000	0.000
309	A	333	GLY	0	-0.038	-0.009	21.428	0.165	0.165	0.000	0.000	0.000	0.000
310	A	334	MET	0	-0.007	-0.009	22.377	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	335	THR	0	-0.043	-0.029	23.893	-0.277	-0.277	0.000	0.000	0.000	0.000
312	A	336	ASP	-1	-0.793	-0.873	27.363	10.057	10.057	0.000	0.000	0.000	0.000
313	A	337	LYS	1	0.855	0.909	29.846	-9.475	-9.475	0.000	0.000	0.000	0.000
314	A	338	LYS	1	0.863	0.933	30.373	-9.824	-9.824	0.000	0.000	0.000	0.000
315	A	339	ASP	-1	-0.779	-0.883	32.167	9.124	9.124	0.000	0.000	0.000	0.000
316	A	340	LEU	0	-0.027	0.010	27.944	-0.167	-0.167	0.000	0.000	0.000	0.000
317	A	341	ALA	0	0.033	0.011	29.588	0.273	0.273	0.000	0.000	0.000	0.000
318	A	342	ILE	0	0.001	0.008	24.868	-0.174	-0.174	0.000	0.000	0.000	0.000
319	A	343	SER	0	-0.011	-0.005	29.368	-0.396	-0.396	0.000	0.000	0.000	0.000
320	A	344	LYS	1	0.850	0.909	30.818	-9.397	-9.397	0.000	0.000	0.000	0.000
321	A	345	VAL	0	0.016	0.011	25.595	0.324	0.324	0.000	0.000	0.000	0.000
322	A	346	ILE	0	-0.031	0.007	28.378	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	347	HIS	0	0.015	0.018	22.785	0.204	0.204	0.000	0.000	0.000	0.000
324	A	348	GLN	0	-0.040	-0.051	26.236	-0.530	-0.530	0.000	0.000	0.000	0.000
325	A	349	SER	0	-0.032	-0.014	23.978	0.399	0.399	0.000	0.000	0.000	0.000
326	A	350	PHE	0	0.020	0.013	25.858	-0.284	-0.284	0.000	0.000	0.000	0.000
327	A	351	VAL	0	0.019	-0.004	24.039	0.479	0.479	0.000	0.000	0.000	0.000
328	A	352	ALA	0	-0.019	0.003	26.955	-0.349	-0.349	0.000	0.000	0.000	0.000
329	A	353	VAL	0	-0.001	0.004	28.304	0.403	0.403	0.000	0.000	0.000	0.000
330	A	354	ASP	-1	-0.757	-0.885	30.456	8.261	8.261	0.000	0.000	0.000	0.000
331	A	355	GLU	-1	-0.735	-0.873	31.789	8.347	8.347	0.000	0.000	0.000	0.000
332	A	356	LYS	1	0.897	0.962	30.927	-9.414	-9.414	0.000	0.000	0.000	0.000
333	A	357	GLY	0	0.073	0.021	27.765	0.338	0.338	0.000	0.000	0.000	0.000
334	A	358	THR	0	-0.034	-0.014	25.295	-0.022	-0.022	0.000	0.000	0.000	0.000
335	A	359	GLU	-1	-0.808	-0.870	28.507	10.175	10.175	0.000	0.000	0.000	0.000
336	A	360	ALA	0	0.030	0.018	31.790	0.025	0.025	0.000	0.000	0.000	0.000
337	A	361	ALA	0	-0.041	-0.018	35.174	0.110	0.110	0.000	0.000	0.000	0.000
338	A	362	ALA	0	0.003	0.008	36.774	-0.201	-0.201	0.000	0.000	0.000	0.000
339	A	378	VAL	0	0.009	0.006	38.510	-0.042	-0.042	0.000	0.000	0.000	0.000
340	A	379	LEU	0	-0.014	-0.006	34.023	-0.185	-0.185	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.866	0.913	37.238	-7.063	-7.063	0.000	0.000	0.000	0.000
342	A	381	PHE	0	0.025	0.014	30.970	0.026	0.026	0.000	0.000	0.000	0.000
343	A	382	LYS	1	0.912	0.936	35.925	-7.165	-7.165	0.000	0.000	0.000	0.000
344	A	383	VAL	0	0.009	0.020	32.712	-0.072	-0.072	0.000	0.000	0.000	0.000
345	A	384	ASP	-1	-0.773	-0.868	35.945	7.463	7.463	0.000	0.000	0.000	0.000
346	A	385	HIS	1	0.824	0.911	37.333	-8.271	-8.271	0.000	0.000	0.000	0.000
347	A	386	PRO	0	-0.024	-0.012	35.589	0.206	0.206	0.000	0.000	0.000	0.000
348	A	387	PHE	0	-0.005	0.008	29.723	-0.057	-0.057	0.000	0.000	0.000	0.000
349	A	388	HIS	0	-0.019	-0.018	27.089	0.305	0.305	0.000	0.000	0.000	0.000
350	A	389	PHE	0	-0.019	-0.013	25.306	-0.046	-0.046	0.000	0.000	0.000	0.000
351	A	390	PHE	0	0.015	0.004	18.777	0.222	0.222	0.000	0.000	0.000	0.000
352	A	391	ILE	0	-0.029	0.009	18.767	-0.040	-0.040	0.000	0.000	0.000	0.000
353	A	392	ARG	1	0.847	0.903	14.758	-16.333	-16.333	0.000	0.000	0.000	0.000
354	A	393	HIS	0	0.054	0.038	10.320	0.160	0.160	0.000	0.000	0.000	0.000
355	A	394	ASN	0	0.020	-0.012	12.557	1.150	1.150	0.000	0.000	0.000	0.000
356	A	395	LYS	1	0.917	0.961	8.066	-25.899	-25.899	0.000	0.000	0.000	0.000
357	A	396	SER	0	-0.002	-0.013	7.751	1.580	1.580	0.000	0.000	0.000	0.000
358	A	397	LYS	1	0.897	0.941	8.745	-19.540	-19.540	0.000	0.000	0.000	0.000
359	A	398	THR	0	0.029	0.019	9.837	-0.460	-0.460	0.000	0.000	0.000	0.000
360	A	399	ILE	0	0.027	0.022	12.200	-0.837	-0.837	0.000	0.000	0.000	0.000
361	A	400	LEU	0	-0.024	-0.016	13.610	0.396	0.396	0.000	0.000	0.000	0.000
362	A	401	PHE	0	-0.010	-0.024	16.864	-0.312	-0.312	0.000	0.000	0.000	0.000
363	A	402	PHE	0	0.027	0.013	20.582	0.313	0.313	0.000	0.000	0.000	0.000
364	A	403	GLY	0	0.046	0.013	22.883	-0.152	-0.152	0.000	0.000	0.000	0.000
365	A	404	ARG	1	0.742	0.866	26.656	-9.262	-9.262	0.000	0.000	0.000	0.000
366	A	405	PHE	0	0.001	-0.007	30.086	-0.133	-0.133	0.000	0.000	0.000	0.000
367	A	406	CYS	0	-0.017	-0.022	32.515	-0.339	-0.339	0.000	0.000	0.000	0.000
368	A	408	PRO	0	0.035	0.020	37.725	0.105	0.105	0.000	0.000	0.000	0.000
369	A	409	VAL	0	0.068	0.041	35.634	-0.212	-0.212	0.000	0.000	0.000	0.000
370	A	410	GLU	-1	-0.846	-0.879	38.859	7.300	7.300	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:GLU)