FMO DATABASE

FMODB ID: 82M5Y

Calculation Name: 1XQR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZL4

Base Structure: X-ray

Registration Date: 2023-06-20

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	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3495590.464772
FMO2-HF: Nuclear repulsion	3386850.924891
FMO2-HF: Total energy	-108739.539881
FMO2-MP2: Total energy	-109044.36428

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:83:MET)

Summations of interaction energy for fragment #1(A:83:MET)

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.
-46.258	-41.053	16.79	-9.495	-12.5	-0.015

Interaction energy analysis for fragmet #1(A:83:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.026

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	85	GLY	0	0.024	0.028	2.997	0.288	3.110	0.033	-1.485	-1.370	-0.001
4	A	86	GLN	0	-0.025	-0.028	3.842	-0.020	0.249	0.003	-0.117	-0.155	-0.001
5	A	87	ARG	1	0.885	0.924	5.972	-4.223	-4.223	0.000	0.000	0.000	0.000
6	A	88	GLY	0	0.009	-0.001	6.862	0.855	0.855	0.000	0.000	0.000	0.000
7	A	89	GLU	-1	-0.717	-0.832	6.598	-1.352	-1.352	0.000	0.000	0.000	0.000
8	A	90	VAL	0	0.016	0.005	2.595	0.566	0.148	4.097	-0.668	-3.010	-0.001
9	A	91	GLU	-1	-0.782	-0.897	4.894	9.491	9.755	-0.001	-0.015	-0.248	0.000
10	A	92	GLN	0	0.026	0.039	7.796	-0.386	-0.386	0.000	0.000	0.000	0.000
11	A	93	MET	0	0.039	0.033	6.128	-0.133	-0.133	0.000	0.000	0.000	0.000
12	A	94	LYS	1	0.848	0.908	2.401	-23.040	-25.230	7.875	-2.592	-3.093	0.036
13	A	95	SER	0	-0.057	-0.044	8.030	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	96	CYS	0	-0.012	0.013	11.333	-0.234	-0.234	0.000	0.000	0.000	0.000
15	A	97	LEU	0	0.012	0.008	7.822	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	98	ARG	1	0.847	0.924	8.234	-3.635	-3.635	0.000	0.000	0.000	0.000
17	A	99	VAL	0	0.061	0.039	13.581	-0.140	-0.140	0.000	0.000	0.000	0.000
18	A	100	LEU	0	-0.011	-0.001	14.203	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	101	SER	0	0.009	0.014	14.431	-0.081	-0.081	0.000	0.000	0.000	0.000
20	A	102	GLN	0	-0.066	-0.014	16.463	-0.127	-0.127	0.000	0.000	0.000	0.000
21	A	103	PRO	0	-0.002	0.002	19.629	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	104	MET	0	0.023	0.020	23.076	0.027	0.027	0.000	0.000	0.000	0.000
23	A	105	PRO	0	0.003	-0.004	25.283	0.002	0.002	0.000	0.000	0.000	0.000
24	A	106	PRO	0	-0.011	0.002	27.388	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	107	THR	0	-0.048	-0.035	30.195	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	108	ALA	0	-0.039	-0.007	31.244	0.018	0.018	0.000	0.000	0.000	0.000
27	A	109	GLY	0	0.045	0.031	33.385	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	110	GLU	-1	-0.948	-0.981	33.522	0.178	0.178	0.000	0.000	0.000	0.000
29	A	111	ALA	0	0.012	0.007	33.136	0.005	0.005	0.000	0.000	0.000	0.000
30	A	112	GLU	-1	-0.858	-0.939	30.384	0.278	0.278	0.000	0.000	0.000	0.000
31	A	113	GLN	0	-0.009	-0.007	28.620	0.036	0.036	0.000	0.000	0.000	0.000
32	A	114	ALA	0	0.031	0.013	28.319	0.009	0.009	0.000	0.000	0.000	0.000
33	A	115	ALA	0	-0.006	0.011	27.535	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	116	ASP	-1	-0.754	-0.874	24.373	0.478	0.478	0.000	0.000	0.000	0.000
35	A	117	GLN	0	-0.054	-0.047	23.394	0.024	0.024	0.000	0.000	0.000	0.000
36	A	118	GLN	0	-0.031	-0.025	23.717	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	119	GLU	-1	-0.946	-0.962	20.816	0.551	0.551	0.000	0.000	0.000	0.000
38	A	120	ARG	1	0.747	0.859	19.138	-0.517	-0.517	0.000	0.000	0.000	0.000
39	A	121	GLU	-1	-0.812	-0.913	19.085	0.188	0.188	0.000	0.000	0.000	0.000
40	A	122	GLY	0	0.060	0.034	19.776	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	123	ALA	0	-0.034	-0.020	15.392	0.006	0.006	0.000	0.000	0.000	0.000
42	A	124	LEU	0	-0.032	-0.032	14.802	0.004	0.004	0.000	0.000	0.000	0.000
43	A	125	GLU	-1	-0.832	-0.893	16.155	0.089	0.089	0.000	0.000	0.000	0.000
44	A	126	LEU	0	0.032	0.014	13.818	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	127	LEU	0	-0.054	-0.027	9.939	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	128	ALA	0	-0.024	-0.016	12.310	-0.180	-0.180	0.000	0.000	0.000	0.000
47	A	129	ASP	-1	-0.885	-0.941	14.727	-0.171	-0.171	0.000	0.000	0.000	0.000
48	A	130	LEU	0	-0.075	-0.032	8.592	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	131	CYS	0	-0.074	-0.043	10.747	-0.309	-0.309	0.000	0.000	0.000	0.000
50	A	132	GLU	-1	-0.844	-0.909	11.905	-0.518	-0.518	0.000	0.000	0.000	0.000
51	A	133	ASN	0	-0.041	-0.010	9.121	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	134	MET	0	0.053	0.008	10.625	-0.194	-0.194	0.000	0.000	0.000	0.000
53	A	135	ASP	-1	-0.881	-0.936	6.880	-3.874	-3.874	0.000	0.000	0.000	0.000
54	A	136	ASN	0	-0.065	-0.043	5.763	-0.755	-0.755	0.000	0.000	0.000	0.000
55	A	137	ALA	0	0.059	0.032	7.233	0.291	0.291	0.000	0.000	0.000	0.000
56	A	138	ALA	0	0.016	0.012	6.471	0.356	0.356	0.000	0.000	0.000	0.000
57	A	139	ASP	-1	-0.779	-0.878	2.298	-19.062	-15.302	4.768	-4.505	-4.024	-0.048
58	A	140	PHE	0	0.041	0.000	4.752	1.471	1.577	-0.001	-0.011	-0.094	0.000
59	A	141	CYS	0	-0.076	-0.039	7.619	0.534	0.534	0.000	0.000	0.000	0.000
60	A	142	GLN	0	0.001	0.014	4.156	-0.786	-0.656	-0.001	-0.008	-0.121	0.000
61	A	143	LEU	0	-0.064	-0.039	3.824	0.578	1.040	0.017	-0.094	-0.385	0.000
62	A	144	SER	0	-0.026	-0.011	7.054	0.057	0.057	0.000	0.000	0.000	0.000
63	A	145	GLY	0	0.037	0.016	9.922	0.005	0.005	0.000	0.000	0.000	0.000
64	A	146	MET	0	0.029	0.021	11.512	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	147	HIS	0	0.041	0.013	12.660	0.028	0.028	0.000	0.000	0.000	0.000
66	A	148	LEU	0	-0.028	-0.001	13.970	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	149	LEU	0	0.002	-0.005	14.716	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	150	VAL	0	-0.023	-0.016	17.543	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	151	GLY	0	-0.009	-0.005	19.181	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	152	ARG	1	0.814	0.904	19.552	-0.535	-0.535	0.000	0.000	0.000	0.000
71	A	153	TYR	0	-0.011	-0.036	17.925	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	154	LEU	0	0.002	0.005	21.243	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	155	GLU	-1	-0.795	-0.891	23.391	0.086	0.086	0.000	0.000	0.000	0.000
74	A	156	ALA	0	0.020	0.033	24.043	0.006	0.006	0.000	0.000	0.000	0.000
75	A	157	GLY	0	0.037	0.017	26.102	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	158	ALA	0	0.038	0.025	26.600	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	159	ALA	0	0.043	0.005	26.753	0.002	0.002	0.000	0.000	0.000	0.000
78	A	160	GLY	0	0.002	0.005	26.357	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	161	LEU	0	0.030	0.021	21.366	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	162	ARG	1	0.790	0.884	22.257	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	163	TRP	0	0.018	-0.002	23.038	-0.032	-0.032	0.000	0.000	0.000	0.000
82	A	164	ARG	1	0.742	0.854	19.981	-0.198	-0.198	0.000	0.000	0.000	0.000
83	A	165	ALA	0	0.026	0.012	18.680	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	166	ALA	0	0.007	-0.004	19.103	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	167	GLN	0	0.063	0.034	19.605	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	168	LEU	0	0.036	0.022	13.422	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	169	ILE	0	0.012	0.006	16.022	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	170	GLY	0	-0.001	0.017	17.799	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	171	THR	0	-0.010	-0.017	15.012	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	172	CYS	0	-0.071	-0.031	13.113	-0.105	-0.105	0.000	0.000	0.000	0.000
91	A	173	SER	0	-0.049	-0.043	14.213	-0.117	-0.117	0.000	0.000	0.000	0.000
92	A	174	GLN	0	0.052	0.016	16.875	0.027	0.027	0.000	0.000	0.000	0.000
93	A	175	ASN	0	-0.032	-0.023	17.913	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	176	VAL	0	0.026	0.022	12.728	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	177	ALA	0	0.042	0.022	16.154	0.022	0.022	0.000	0.000	0.000	0.000
96	A	178	ALA	0	0.052	0.022	13.580	0.054	0.054	0.000	0.000	0.000	0.000
97	A	179	ILE	0	-0.012	-0.007	10.570	0.068	0.068	0.000	0.000	0.000	0.000
98	A	180	GLN	0	-0.009	-0.015	14.488	0.135	0.135	0.000	0.000	0.000	0.000
99	A	181	GLU	-1	-0.901	-0.953	17.880	-0.474	-0.474	0.000	0.000	0.000	0.000
100	A	182	GLN	0	-0.014	-0.003	11.538	0.153	0.153	0.000	0.000	0.000	0.000
101	A	183	VAL	0	0.002	-0.011	16.189	0.105	0.105	0.000	0.000	0.000	0.000
102	A	184	LEU	0	-0.039	-0.015	18.414	0.068	0.068	0.000	0.000	0.000	0.000
103	A	185	GLY	0	-0.005	0.003	20.232	0.038	0.038	0.000	0.000	0.000	0.000
104	A	186	LEU	0	-0.053	-0.023	15.658	0.051	0.051	0.000	0.000	0.000	0.000
105	A	187	GLY	0	-0.005	0.006	20.342	0.040	0.040	0.000	0.000	0.000	0.000
106	A	188	ALA	0	0.020	0.003	20.894	0.019	0.019	0.000	0.000	0.000	0.000
107	A	189	LEU	0	0.035	0.024	23.043	0.016	0.016	0.000	0.000	0.000	0.000
108	A	190	ARG	1	0.964	0.990	25.866	0.029	0.029	0.000	0.000	0.000	0.000
109	A	191	LYS	1	0.790	0.894	23.693	-0.093	-0.093	0.000	0.000	0.000	0.000
110	A	192	LEU	0	0.037	0.020	22.650	0.010	0.010	0.000	0.000	0.000	0.000
111	A	193	LEU	0	0.027	0.017	26.850	0.002	0.002	0.000	0.000	0.000	0.000
112	A	194	ARG	1	0.815	0.901	28.591	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	195	LEU	0	-0.022	0.003	26.090	0.005	0.005	0.000	0.000	0.000	0.000
114	A	196	LEU	0	0.011	0.007	30.432	0.003	0.003	0.000	0.000	0.000	0.000
115	A	197	ASP	-1	-0.761	-0.865	32.029	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	198	ARG	1	0.802	0.874	34.106	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	199	ASP	-1	-0.784	-0.868	30.321	0.072	0.072	0.000	0.000	0.000	0.000
118	A	200	ALA	0	0.015	0.012	33.484	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	201	CYS	0	-0.046	-0.010	31.516	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	202	ASP	-1	-0.779	-0.917	31.889	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	203	THR	0	-0.037	-0.021	27.936	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	204	VAL	0	0.016	-0.002	26.802	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	205	ARG	1	0.818	0.932	27.918	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	206	VAL	0	-0.004	-0.010	28.665	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	207	LYS	1	0.846	0.928	24.048	0.047	0.047	0.000	0.000	0.000	0.000
126	A	208	ALA	0	0.023	0.013	24.766	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	209	LEU	0	-0.013	-0.002	26.493	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	210	PHE	0	-0.044	-0.011	20.908	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	211	ALA	0	0.049	0.013	22.285	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	212	ILE	0	-0.026	-0.025	23.264	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	213	SER	0	0.014	-0.004	25.833	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	214	CYS	0	-0.081	-0.033	20.667	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	215	LEU	0	-0.019	0.002	19.624	-0.040	-0.040	0.000	0.000	0.000	0.000
134	A	216	VAL	0	-0.022	-0.020	22.959	0.001	0.001	0.000	0.000	0.000	0.000
135	A	217	ARG	1	0.807	0.902	26.235	0.301	0.301	0.000	0.000	0.000	0.000
136	A	218	GLU	-1	-0.837	-0.906	23.524	-0.358	-0.358	0.000	0.000	0.000	0.000
137	A	219	GLN	0	-0.005	0.010	21.516	0.016	0.016	0.000	0.000	0.000	0.000
138	A	220	GLU	-1	-0.725	-0.874	25.081	-0.196	-0.196	0.000	0.000	0.000	0.000
139	A	221	ALA	0	-0.011	-0.005	24.768	0.030	0.030	0.000	0.000	0.000	0.000
140	A	222	GLY	0	0.028	0.002	25.507	0.028	0.028	0.000	0.000	0.000	0.000
141	A	223	LEU	0	-0.007	0.010	26.194	0.031	0.031	0.000	0.000	0.000	0.000
142	A	224	LEU	0	0.042	0.014	29.705	0.027	0.027	0.000	0.000	0.000	0.000
143	A	225	GLN	0	-0.094	-0.037	25.140	0.021	0.021	0.000	0.000	0.000	0.000
144	A	226	PHE	0	0.037	0.005	29.269	0.021	0.021	0.000	0.000	0.000	0.000
145	A	227	LEU	0	-0.003	0.007	30.747	0.017	0.017	0.000	0.000	0.000	0.000
146	A	228	ARG	1	0.859	0.911	29.960	0.148	0.148	0.000	0.000	0.000	0.000
147	A	229	LEU	0	-0.074	-0.036	28.958	0.018	0.018	0.000	0.000	0.000	0.000
148	A	230	ASP	-1	-0.766	-0.845	33.443	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	231	GLY	0	0.033	0.012	33.070	0.004	0.004	0.000	0.000	0.000	0.000
150	A	232	PHE	0	0.054	0.007	33.999	0.000	0.000	0.000	0.000	0.000	0.000
151	A	233	SER	0	-0.002	-0.019	36.630	0.000	0.000	0.000	0.000	0.000	0.000
152	A	234	VAL	0	-0.066	-0.026	33.684	0.006	0.006	0.000	0.000	0.000	0.000
153	A	235	LEU	0	-0.017	0.006	33.174	0.005	0.005	0.000	0.000	0.000	0.000
154	A	236	MET	0	0.071	0.025	36.193	0.000	0.000	0.000	0.000	0.000	0.000
155	A	237	ARG	1	0.775	0.890	38.279	0.043	0.043	0.000	0.000	0.000	0.000
156	A	238	ALA	0	-0.020	-0.013	35.938	0.006	0.006	0.000	0.000	0.000	0.000
157	A	239	MET	0	-0.023	0.005	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	240	GLN	0	-0.005	-0.008	40.255	0.005	0.005	0.000	0.000	0.000	0.000
159	A	241	GLN	0	-0.025	0.002	38.504	0.011	0.011	0.000	0.000	0.000	0.000
160	A	242	GLN	0	0.053	0.028	41.762	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	243	VAL	0	-0.006	0.000	36.785	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	244	GLN	0	0.101	0.051	38.445	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	245	LYS	1	0.939	0.964	33.142	0.028	0.028	0.000	0.000	0.000	0.000
164	A	246	LEU	0	-0.019	-0.003	32.747	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	247	LYS	1	0.857	0.959	35.323	0.038	0.038	0.000	0.000	0.000	0.000
166	A	248	VAL	0	0.059	0.022	36.907	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	249	LYS	1	0.963	0.980	30.228	0.114	0.114	0.000	0.000	0.000	0.000
168	A	250	SER	0	-0.026	-0.030	33.740	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	251	ALA	0	0.057	0.020	35.206	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	252	PHE	0	0.045	0.036	31.485	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	253	LEU	0	-0.024	-0.005	29.667	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	254	LEU	0	0.025	-0.004	33.032	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	255	GLN	0	-0.015	-0.013	35.991	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	256	ASN	0	-0.040	-0.026	31.871	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	257	LEU	0	-0.047	-0.018	29.985	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	258	LEU	0	-0.036	-0.021	33.524	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	259	VAL	0	-0.022	-0.003	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	260	GLY	0	-0.022	-0.005	32.734	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	261	HIS	1	0.797	0.901	29.755	0.233	0.233	0.000	0.000	0.000	0.000
180	A	262	PRO	0	0.022	0.005	35.141	0.015	0.015	0.000	0.000	0.000	0.000
181	A	263	GLU	-1	-0.835	-0.925	34.454	-0.192	-0.192	0.000	0.000	0.000	0.000
182	A	264	HIS	0	-0.045	-0.032	33.751	0.024	0.024	0.000	0.000	0.000	0.000
183	A	265	LYS	1	0.898	0.969	38.869	0.150	0.150	0.000	0.000	0.000	0.000
184	A	266	GLY	0	0.072	0.031	42.028	0.008	0.008	0.000	0.000	0.000	0.000
185	A	267	THR	0	-0.018	-0.003	39.705	0.008	0.008	0.000	0.000	0.000	0.000
186	A	268	LEU	0	0.034	0.006	38.076	0.008	0.008	0.000	0.000	0.000	0.000
187	A	269	CYS	0	-0.076	-0.027	42.339	0.006	0.006	0.000	0.000	0.000	0.000
188	A	270	SER	0	0.017	-0.001	45.765	0.007	0.007	0.000	0.000	0.000	0.000
189	A	271	MET	0	-0.104	-0.036	39.654	0.002	0.002	0.000	0.000	0.000	0.000
190	A	272	GLY	0	0.047	0.040	45.199	0.004	0.004	0.000	0.000	0.000	0.000
191	A	273	MET	0	-0.050	-0.024	40.143	0.001	0.001	0.000	0.000	0.000	0.000
192	A	274	VAL	0	0.033	0.014	45.015	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	275	GLN	0	0.055	0.012	47.622	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	276	GLN	0	-0.022	-0.016	44.910	0.002	0.002	0.000	0.000	0.000	0.000
195	A	277	LEU	0	-0.004	-0.008	42.177	0.001	0.001	0.000	0.000	0.000	0.000
196	A	278	VAL	0	0.028	0.007	46.192	0.001	0.001	0.000	0.000	0.000	0.000
197	A	279	ALA	0	-0.019	-0.010	48.997	0.003	0.003	0.000	0.000	0.000	0.000
198	A	280	LEU	0	-0.032	-0.013	43.402	0.003	0.003	0.000	0.000	0.000	0.000
199	A	281	VAL	0	0.028	0.035	47.746	0.002	0.002	0.000	0.000	0.000	0.000
200	A	282	ARG	1	0.853	0.930	49.740	0.050	0.050	0.000	0.000	0.000	0.000
201	A	283	THR	0	-0.116	-0.062	48.270	0.004	0.004	0.000	0.000	0.000	0.000
202	A	284	GLU	-1	-0.869	-0.936	50.458	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	285	HIS	0	-0.076	-0.042	48.394	0.001	0.001	0.000	0.000	0.000	0.000
204	A	286	SER	0	-0.022	-0.036	44.347	0.001	0.001	0.000	0.000	0.000	0.000
205	A	287	PRO	0	0.084	0.021	42.048	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	288	PHE	0	-0.050	-0.024	40.870	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	289	HIS	0	-0.009	-0.006	42.560	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	290	GLU	-1	-0.708	-0.832	40.835	-0.133	-0.133	0.000	0.000	0.000	0.000
209	A	291	HIS	0	-0.028	-0.028	38.275	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	292	VAL	0	-0.049	-0.018	40.879	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	293	LEU	0	0.043	0.014	43.174	0.000	0.000	0.000	0.000	0.000	0.000
212	A	294	GLY	0	0.061	0.041	41.959	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	295	ALA	0	-0.042	-0.029	40.181	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	296	LEU	0	0.007	-0.004	41.592	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	297	CYS	0	-0.007	0.017	44.504	0.001	0.001	0.000	0.000	0.000	0.000
216	A	298	SER	0	-0.049	-0.011	40.856	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	299	LEU	0	-0.057	-0.032	42.252	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	300	VAL	0	0.018	0.005	44.685	0.003	0.003	0.000	0.000	0.000	0.000
219	A	301	THR	0	-0.039	-0.025	44.658	0.001	0.001	0.000	0.000	0.000	0.000
220	A	302	ASP	-1	-0.907	-0.955	45.380	-0.139	-0.139	0.000	0.000	0.000	0.000
221	A	303	PHE	0	-0.027	-0.010	45.720	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	304	PRO	0	0.032	-0.004	47.847	0.005	0.005	0.000	0.000	0.000	0.000
223	A	305	GLN	0	-0.086	-0.033	48.052	0.000	0.000	0.000	0.000	0.000	0.000
224	A	306	GLY	0	0.094	0.043	48.343	0.004	0.004	0.000	0.000	0.000	0.000
225	A	307	VAL	0	-0.008	-0.002	49.223	0.004	0.004	0.000	0.000	0.000	0.000
226	A	308	ARG	1	0.918	0.964	52.341	0.078	0.078	0.000	0.000	0.000	0.000
227	A	309	GLU	-1	-0.810	-0.902	49.420	-0.067	-0.067	0.000	0.000	0.000	0.000
228	A	310	CYS	0	-0.029	-0.024	50.444	0.002	0.002	0.000	0.000	0.000	0.000
229	A	311	ARG	1	0.791	0.882	53.154	0.076	0.076	0.000	0.000	0.000	0.000
230	A	312	GLU	-1	-0.920	-0.944	55.801	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	313	PRO	0	-0.008	-0.012	57.868	0.001	0.001	0.000	0.000	0.000	0.000
232	A	314	GLU	-1	-0.971	-0.982	57.549	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	315	LEU	0	-0.011	0.013	52.401	0.001	0.001	0.000	0.000	0.000	0.000
234	A	316	GLY	0	0.028	0.017	56.412	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	317	LEU	0	-0.006	-0.010	52.064	0.000	0.000	0.000	0.000	0.000	0.000
236	A	318	GLU	-1	-0.788	-0.877	56.011	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	319	GLU	-1	-0.932	-0.970	58.306	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	320	LEU	0	-0.037	-0.014	52.950	0.000	0.000	0.000	0.000	0.000	0.000
239	A	321	LEU	0	0.018	0.011	51.499	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	322	ARG	1	0.829	0.895	55.249	0.062	0.062	0.000	0.000	0.000	0.000
241	A	323	HIS	0	0.002	0.010	58.052	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	324	ARG	1	0.831	0.908	49.866	0.067	0.067	0.000	0.000	0.000	0.000
243	A	325	CYS	0	0.010	-0.004	54.649	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	326	GLN	0	-0.013	-0.006	55.724	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	327	LEU	0	-0.043	-0.017	54.078	0.001	0.001	0.000	0.000	0.000	0.000
246	A	328	LEU	0	0.013	-0.001	50.185	0.000	0.000	0.000	0.000	0.000	0.000
247	A	329	GLN	0	-0.025	0.001	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	330	GLN	0	-0.084	-0.047	56.258	0.001	0.001	0.000	0.000	0.000	0.000
249	A	331	HIS	0	-0.062	-0.020	51.745	0.004	0.004	0.000	0.000	0.000	0.000
250	A	332	GLU	-1	-0.943	-0.963	49.833	-0.097	-0.097	0.000	0.000	0.000	0.000
251	A	333	GLU	-1	-0.929	-0.973	46.973	-0.082	-0.082	0.000	0.000	0.000	0.000
252	A	334	TYR	0	-0.037	-0.034	46.283	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	335	GLN	0	0.067	0.029	47.896	0.001	0.001	0.000	0.000	0.000	0.000
254	A	336	GLU	-1	-0.883	-0.930	41.668	-0.139	-0.139	0.000	0.000	0.000	0.000
255	A	337	GLU	-1	-0.819	-0.908	45.904	-0.082	-0.082	0.000	0.000	0.000	0.000
256	A	338	LEU	0	0.020	0.028	47.265	0.003	0.003	0.000	0.000	0.000	0.000
257	A	339	GLU	-1	-0.879	-0.946	47.269	-0.120	-0.120	0.000	0.000	0.000	0.000
258	A	340	PHE	0	-0.058	-0.043	41.841	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	341	CYS	0	-0.045	-0.031	47.966	0.004	0.004	0.000	0.000	0.000	0.000
260	A	342	GLU	-1	-0.875	-0.949	51.300	-0.083	-0.083	0.000	0.000	0.000	0.000
261	A	343	LYS	1	0.923	0.962	46.261	0.127	0.127	0.000	0.000	0.000	0.000
262	A	344	LEU	0	-0.010	-0.009	48.148	0.002	0.002	0.000	0.000	0.000	0.000
263	A	345	LEU	0	-0.009	-0.008	51.737	0.003	0.003	0.000	0.000	0.000	0.000
264	A	346	GLN	0	-0.023	-0.001	53.779	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	347	THR	0	-0.060	-0.038	51.000	0.000	0.000	0.000	0.000	0.000	0.000
266	A	348	CYS	0	-0.076	-0.031	52.775	0.002	0.002	0.000	0.000	0.000	0.000
267	A	349	PHE	0	0.038	0.029	55.560	0.003	0.003	0.000	0.000	0.000	0.000
268	A	350	SER	0	-0.050	-0.018	58.792	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:MET)