FMO DATABASE

FMODB ID: GNG61

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3482189.19146
FMO2-HF: Nuclear repulsion	3373450.002682
FMO2-HF: Total energy	-108739.188778
FMO2-MP2: Total energy	-109043.725524

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.
-52.396	-47.344	19.417	-11.095	-13.372	-0.012

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 : -0.051 / q_NPA : -0.019

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	0.015	0.031	2.735	0.009	3.299	0.095	-1.720	-1.665	-0.003
4	A	86	GLN	0	-0.034	-0.036	3.784	-0.407	-0.143	0.004	-0.132	-0.136	-0.001
5	A	87	ARG	1	0.886	0.917	5.749	-3.124	-3.124	0.000	0.000	0.000	0.000
6	A	88	GLY	0	0.019	-0.007	6.983	0.973	0.973	0.000	0.000	0.000	0.000
7	A	89	GLU	-1	-0.740	-0.832	6.576	-1.711	-1.711	0.000	0.000	0.000	0.000
8	A	90	VAL	0	0.017	-0.001	2.563	0.490	0.592	3.268	-0.580	-2.789	0.000
9	A	91	GLU	-1	-0.850	-0.923	5.071	6.884	7.052	-0.001	-0.007	-0.160	0.000
10	A	92	GLN	0	0.025	0.034	8.258	-0.236	-0.236	0.000	0.000	0.000	0.000
11	A	93	MET	0	0.039	0.036	5.947	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	94	LYS	1	0.876	0.917	2.283	-25.512	-29.225	10.756	-3.820	-3.224	0.043
13	A	95	SER	0	-0.058	-0.047	8.337	-0.368	-0.368	0.000	0.000	0.000	0.000
14	A	96	CYS	0	0.000	0.009	11.277	-0.271	-0.271	0.000	0.000	0.000	0.000
15	A	97	LEU	0	0.000	-0.002	7.884	-0.164	-0.164	0.000	0.000	0.000	0.000
16	A	98	ARG	1	0.908	0.962	9.136	-3.322	-3.322	0.000	0.000	0.000	0.000
17	A	99	VAL	0	0.065	0.041	13.860	-0.145	-0.145	0.000	0.000	0.000	0.000
18	A	100	LEU	0	0.002	0.011	14.151	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	101	SER	0	0.007	0.017	14.740	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	102	GLN	0	-0.090	-0.032	16.796	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	103	PRO	0	-0.016	0.000	19.797	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	104	MET	0	0.012	0.008	23.245	0.016	0.016	0.000	0.000	0.000	0.000
23	A	105	PRO	0	0.002	0.002	25.658	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	106	PRO	0	-0.021	-0.006	27.527	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	107	THR	0	-0.046	-0.025	30.280	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	108	ALA	0	-0.011	-0.003	31.359	0.015	0.015	0.000	0.000	0.000	0.000
27	A	109	GLY	0	0.025	0.027	33.465	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	110	GLU	-1	-0.936	-0.983	33.965	0.188	0.188	0.000	0.000	0.000	0.000
29	A	111	ALA	0	-0.020	-0.012	33.561	0.004	0.004	0.000	0.000	0.000	0.000
30	A	112	GLU	-1	-0.858	-0.950	30.561	0.290	0.290	0.000	0.000	0.000	0.000
31	A	113	GLN	0	-0.006	0.007	29.048	0.039	0.039	0.000	0.000	0.000	0.000
32	A	114	ALA	0	0.016	0.007	28.444	0.013	0.013	0.000	0.000	0.000	0.000
33	A	115	ALA	0	-0.008	0.001	28.059	0.004	0.004	0.000	0.000	0.000	0.000
34	A	116	ASP	-1	-0.707	-0.852	24.555	0.509	0.509	0.000	0.000	0.000	0.000
35	A	117	GLN	0	-0.084	-0.062	23.629	0.030	0.030	0.000	0.000	0.000	0.000
36	A	118	GLN	0	0.007	-0.008	23.763	0.005	0.005	0.000	0.000	0.000	0.000
37	A	119	GLU	-1	-0.943	-0.949	21.007	0.562	0.562	0.000	0.000	0.000	0.000
38	A	120	ARG	1	0.752	0.864	19.303	-0.557	-0.557	0.000	0.000	0.000	0.000
39	A	121	GLU	-1	-0.832	-0.928	19.130	0.203	0.203	0.000	0.000	0.000	0.000
40	A	122	GLY	0	0.063	0.038	19.849	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	123	ALA	0	-0.032	-0.030	15.191	0.005	0.005	0.000	0.000	0.000	0.000
42	A	124	LEU	0	-0.041	-0.035	14.986	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	125	GLU	-1	-0.846	-0.901	16.116	0.067	0.067	0.000	0.000	0.000	0.000
44	A	126	LEU	0	0.030	0.028	13.805	-0.054	-0.054	0.000	0.000	0.000	0.000
45	A	127	LEU	0	-0.045	-0.026	9.947	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	128	ALA	0	-0.026	-0.017	12.284	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	129	ASP	-1	-0.889	-0.934	14.825	-0.210	-0.210	0.000	0.000	0.000	0.000
48	A	130	LEU	0	-0.053	-0.036	8.486	-0.120	-0.120	0.000	0.000	0.000	0.000
49	A	131	CYS	0	-0.099	-0.055	10.549	-0.342	-0.342	0.000	0.000	0.000	0.000
50	A	132	GLU	-1	-0.876	-0.934	11.757	-0.565	-0.565	0.000	0.000	0.000	0.000
51	A	133	ASN	0	-0.030	-0.004	9.394	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	134	MET	0	0.035	0.001	10.550	-0.213	-0.213	0.000	0.000	0.000	0.000
53	A	135	ASP	-1	-0.887	-0.941	6.631	-4.096	-4.096	0.000	0.000	0.000	0.000
54	A	136	ASN	0	-0.043	-0.040	5.925	-0.734	-0.734	0.000	0.000	0.000	0.000
55	A	137	ALA	0	0.045	0.036	6.818	0.289	0.289	0.000	0.000	0.000	0.000
56	A	138	ALA	0	0.028	0.013	6.473	0.475	0.475	0.000	0.000	0.000	0.000
57	A	139	ASP	-1	-0.786	-0.886	2.312	-20.719	-16.666	5.236	-4.678	-4.611	-0.052
58	A	140	PHE	0	0.035	-0.001	4.739	1.721	1.848	-0.001	-0.009	-0.117	0.000
59	A	141	CYS	0	-0.093	-0.048	7.359	0.630	0.630	0.000	0.000	0.000	0.000
60	A	142	GLN	0	0.014	0.018	4.339	-0.819	-0.632	-0.001	-0.011	-0.174	0.000
61	A	143	LEU	0	-0.066	-0.030	3.957	0.814	1.388	0.061	-0.138	-0.496	0.001
62	A	144	SER	0	-0.032	-0.016	7.109	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	145	GLY	0	0.036	0.020	9.802	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	146	MET	0	0.047	0.022	11.458	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	147	HIS	0	0.015	0.001	12.847	0.023	0.023	0.000	0.000	0.000	0.000
66	A	148	LEU	0	-0.018	0.004	14.390	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	149	LEU	0	0.048	0.012	14.769	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	150	VAL	0	-0.046	-0.026	17.508	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	151	GLY	0	-0.014	-0.004	19.254	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	152	ARG	1	0.870	0.930	19.918	-0.624	-0.624	0.000	0.000	0.000	0.000
71	A	153	TYR	0	-0.043	-0.050	18.327	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	154	LEU	0	0.006	0.010	21.421	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	155	GLU	-1	-0.800	-0.887	23.662	0.132	0.132	0.000	0.000	0.000	0.000
74	A	156	ALA	0	0.037	0.043	23.994	0.011	0.011	0.000	0.000	0.000	0.000
75	A	157	GLY	0	0.055	0.022	26.045	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	158	ALA	0	0.027	0.022	26.947	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	159	ALA	0	0.035	-0.002	26.879	0.004	0.004	0.000	0.000	0.000	0.000
78	A	160	GLY	0	-0.002	-0.001	26.518	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	161	LEU	0	0.048	0.028	21.606	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	162	ARG	1	0.774	0.881	22.482	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	163	TRP	0	0.002	-0.012	23.179	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	164	ARG	1	0.758	0.864	20.235	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	165	ALA	0	0.030	0.021	18.734	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	166	ALA	0	-0.012	-0.018	19.101	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	167	GLN	0	0.067	0.033	19.686	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	168	LEU	0	0.036	0.026	13.216	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	169	ILE	0	0.005	0.000	16.002	-0.086	-0.086	0.000	0.000	0.000	0.000
88	A	170	GLY	0	-0.003	0.016	17.499	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	171	THR	0	-0.014	-0.002	14.953	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	172	CYS	0	-0.058	-0.021	12.945	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	173	SER	0	-0.051	-0.044	14.327	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	174	GLN	0	0.059	0.029	16.719	0.017	0.017	0.000	0.000	0.000	0.000
93	A	175	ASN	0	-0.032	-0.026	17.745	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	176	VAL	0	0.044	0.030	12.630	-0.103	-0.103	0.000	0.000	0.000	0.000
95	A	177	ALA	0	0.048	0.021	16.097	0.049	0.049	0.000	0.000	0.000	0.000
96	A	178	ALA	0	0.048	0.015	13.172	0.058	0.058	0.000	0.000	0.000	0.000
97	A	179	ILE	0	-0.009	-0.003	10.672	0.104	0.104	0.000	0.000	0.000	0.000
98	A	180	GLN	0	-0.016	-0.013	14.355	0.153	0.153	0.000	0.000	0.000	0.000
99	A	181	GLU	-1	-0.896	-0.945	17.629	-0.441	-0.441	0.000	0.000	0.000	0.000
100	A	182	GLN	0	-0.016	-0.008	11.231	0.203	0.203	0.000	0.000	0.000	0.000
101	A	183	VAL	0	-0.006	-0.019	16.080	0.108	0.108	0.000	0.000	0.000	0.000
102	A	184	LEU	0	-0.046	-0.021	18.078	0.076	0.076	0.000	0.000	0.000	0.000
103	A	185	GLY	0	-0.022	-0.005	19.954	0.040	0.040	0.000	0.000	0.000	0.000
104	A	186	LEU	0	-0.049	-0.021	15.435	0.054	0.054	0.000	0.000	0.000	0.000
105	A	187	GLY	0	-0.021	0.001	20.161	0.042	0.042	0.000	0.000	0.000	0.000
106	A	188	ALA	0	0.019	0.006	20.692	0.020	0.020	0.000	0.000	0.000	0.000
107	A	189	LEU	0	0.032	0.016	22.820	0.011	0.011	0.000	0.000	0.000	0.000
108	A	190	ARG	1	0.990	1.001	25.895	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	191	LYS	1	0.819	0.900	23.584	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	192	LEU	0	0.041	0.023	22.419	0.009	0.009	0.000	0.000	0.000	0.000
111	A	193	LEU	0	0.027	0.020	26.692	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	194	ARG	1	0.811	0.889	28.670	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	195	LEU	0	-0.014	0.008	25.875	0.001	0.001	0.000	0.000	0.000	0.000
114	A	196	LEU	0	0.006	0.002	30.089	0.001	0.001	0.000	0.000	0.000	0.000
115	A	197	ASP	-1	-0.792	-0.883	31.628	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	198	ARG	1	0.819	0.891	33.814	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	199	ASP	-1	-0.809	-0.868	30.544	0.092	0.092	0.000	0.000	0.000	0.000
118	A	200	ALA	0	0.030	0.017	33.513	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	201	CYS	0	-0.083	-0.020	31.322	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	202	ASP	-1	-0.772	-0.917	32.503	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	203	THR	0	-0.061	-0.038	27.710	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	204	VAL	0	0.022	-0.006	27.351	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	205	ARG	1	0.898	0.973	28.147	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	206	VAL	0	-0.029	-0.016	28.757	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	207	LYS	1	0.855	0.927	24.129	0.051	0.051	0.000	0.000	0.000	0.000
126	A	208	ALA	0	0.029	0.017	24.858	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	209	LEU	0	-0.016	-0.006	26.261	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	210	PHE	0	-0.036	-0.001	20.807	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	211	ALA	0	0.051	0.009	21.925	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	212	ILE	0	-0.035	-0.026	23.140	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	213	SER	0	0.025	-0.004	25.893	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	214	CYS	0	-0.082	-0.036	20.903	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	215	LEU	0	-0.020	0.003	19.705	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	216	VAL	0	-0.022	-0.023	22.861	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	217	ARG	1	0.876	0.964	25.814	0.292	0.292	0.000	0.000	0.000	0.000
136	A	218	GLU	-1	-0.902	-0.946	23.523	-0.368	-0.368	0.000	0.000	0.000	0.000
137	A	219	GLN	0	-0.012	-0.007	21.314	0.010	0.010	0.000	0.000	0.000	0.000
138	A	220	GLU	-1	-0.749	-0.885	25.023	-0.192	-0.192	0.000	0.000	0.000	0.000
139	A	221	ALA	0	0.014	0.007	24.931	0.033	0.033	0.000	0.000	0.000	0.000
140	A	222	GLY	0	0.032	0.005	25.492	0.030	0.030	0.000	0.000	0.000	0.000
141	A	223	LEU	0	0.000	0.012	26.201	0.034	0.034	0.000	0.000	0.000	0.000
142	A	224	LEU	0	0.048	0.024	29.589	0.027	0.027	0.000	0.000	0.000	0.000
143	A	225	GLN	0	-0.071	-0.034	25.827	0.016	0.016	0.000	0.000	0.000	0.000
144	A	226	PHE	0	0.024	0.016	29.381	0.022	0.022	0.000	0.000	0.000	0.000
145	A	227	LEU	0	0.008	0.009	30.884	0.016	0.016	0.000	0.000	0.000	0.000
146	A	228	ARG	1	0.860	0.906	29.669	0.127	0.127	0.000	0.000	0.000	0.000
147	A	229	LEU	0	-0.110	-0.046	28.998	0.017	0.017	0.000	0.000	0.000	0.000
148	A	230	ASP	-1	-0.798	-0.869	33.581	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	231	GLY	0	0.025	0.007	33.296	0.004	0.004	0.000	0.000	0.000	0.000
150	A	232	PHE	0	0.044	0.004	34.246	0.000	0.000	0.000	0.000	0.000	0.000
151	A	233	SER	0	-0.003	-0.029	36.918	0.000	0.000	0.000	0.000	0.000	0.000
152	A	234	VAL	0	-0.083	-0.029	33.474	0.006	0.006	0.000	0.000	0.000	0.000
153	A	235	LEU	0	-0.006	0.002	33.247	0.004	0.004	0.000	0.000	0.000	0.000
154	A	236	MET	0	0.051	0.017	36.239	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	237	ARG	1	0.843	0.931	37.966	0.028	0.028	0.000	0.000	0.000	0.000
156	A	238	ALA	0	-0.020	-0.010	35.832	0.005	0.005	0.000	0.000	0.000	0.000
157	A	239	MET	0	-0.036	-0.007	37.829	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	240	GLN	0	-0.025	-0.014	40.198	0.003	0.003	0.000	0.000	0.000	0.000
159	A	241	GLN	0	-0.023	0.002	38.568	0.011	0.011	0.000	0.000	0.000	0.000
160	A	242	GLN	0	0.046	0.018	41.881	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	243	VAL	0	-0.013	0.015	36.870	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	244	GLN	0	0.097	0.030	38.757	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	245	LYS	1	0.956	0.980	32.511	0.034	0.034	0.000	0.000	0.000	0.000
164	A	246	LEU	0	0.017	0.006	32.890	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	247	LYS	1	0.875	0.970	35.332	0.040	0.040	0.000	0.000	0.000	0.000
166	A	248	VAL	0	0.052	0.023	36.324	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	249	LYS	1	0.943	0.963	30.297	0.112	0.112	0.000	0.000	0.000	0.000
168	A	250	SER	0	-0.017	-0.021	33.440	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	251	ALA	0	0.048	0.019	34.916	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	252	PHE	0	0.072	0.045	31.306	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	253	LEU	0	-0.034	0.000	29.750	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	254	LEU	0	0.025	-0.006	33.065	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	255	GLN	0	-0.007	0.008	35.947	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	256	ASN	0	-0.034	-0.043	31.884	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	257	LEU	0	-0.030	-0.017	30.057	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	258	LEU	0	-0.030	-0.014	33.682	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	259	VAL	0	-0.044	-0.005	35.477	0.001	0.001	0.000	0.000	0.000	0.000
178	A	260	GLY	0	0.000	-0.001	32.710	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	261	HIS	1	0.801	0.907	29.723	0.234	0.234	0.000	0.000	0.000	0.000
180	A	262	PRO	0	0.034	0.017	35.033	0.016	0.016	0.000	0.000	0.000	0.000
181	A	263	GLU	-1	-0.860	-0.947	34.791	-0.183	-0.183	0.000	0.000	0.000	0.000
182	A	264	HIS	0	-0.040	-0.019	33.644	0.024	0.024	0.000	0.000	0.000	0.000
183	A	265	LYS	1	0.907	0.975	38.812	0.149	0.149	0.000	0.000	0.000	0.000
184	A	266	GLY	0	0.055	0.023	41.895	0.008	0.008	0.000	0.000	0.000	0.000
185	A	267	THR	0	-0.003	0.001	39.959	0.008	0.008	0.000	0.000	0.000	0.000
186	A	268	LEU	0	0.029	0.011	38.108	0.007	0.007	0.000	0.000	0.000	0.000
187	A	269	CYS	0	-0.059	-0.023	42.323	0.006	0.006	0.000	0.000	0.000	0.000
188	A	270	SER	0	-0.007	-0.016	45.554	0.007	0.007	0.000	0.000	0.000	0.000
189	A	271	MET	0	-0.090	-0.033	39.758	0.003	0.003	0.000	0.000	0.000	0.000
190	A	272	GLY	0	0.033	0.040	45.186	0.004	0.004	0.000	0.000	0.000	0.000
191	A	273	MET	0	-0.040	-0.025	40.304	0.001	0.001	0.000	0.000	0.000	0.000
192	A	274	VAL	0	0.039	0.012	45.142	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	275	GLN	0	0.035	0.002	47.949	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	276	GLN	0	-0.017	-0.010	45.363	0.003	0.003	0.000	0.000	0.000	0.000
195	A	277	LEU	0	0.012	0.002	42.302	0.001	0.001	0.000	0.000	0.000	0.000
196	A	278	VAL	0	0.030	0.014	46.354	0.000	0.000	0.000	0.000	0.000	0.000
197	A	279	ALA	0	-0.017	-0.010	49.068	0.002	0.002	0.000	0.000	0.000	0.000
198	A	280	LEU	0	-0.040	-0.027	43.408	0.003	0.003	0.000	0.000	0.000	0.000
199	A	281	VAL	0	0.027	0.027	47.689	0.001	0.001	0.000	0.000	0.000	0.000
200	A	282	ARG	1	0.855	0.936	49.774	0.048	0.048	0.000	0.000	0.000	0.000
201	A	283	THR	0	-0.117	-0.051	48.128	0.004	0.004	0.000	0.000	0.000	0.000
202	A	284	GLU	-1	-0.893	-0.952	49.915	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	285	HIS	0	-0.060	-0.038	48.665	0.001	0.001	0.000	0.000	0.000	0.000
204	A	286	SER	0	-0.014	-0.033	44.562	0.001	0.001	0.000	0.000	0.000	0.000
205	A	287	PRO	0	0.060	0.009	41.946	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	288	PHE	0	-0.021	-0.013	40.585	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	289	HIS	0	0.004	0.005	42.379	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	290	GLU	-1	-0.721	-0.850	41.062	-0.139	-0.139	0.000	0.000	0.000	0.000
209	A	291	HIS	0	-0.046	-0.038	38.198	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	292	VAL	0	-0.059	-0.024	41.102	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	293	LEU	0	0.013	-0.001	43.349	0.000	0.000	0.000	0.000	0.000	0.000
212	A	294	GLY	0	0.052	0.038	42.226	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	295	ALA	0	-0.052	-0.031	40.444	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	296	LEU	0	0.022	-0.002	41.863	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	297	CYS	0	-0.010	0.018	44.522	0.001	0.001	0.000	0.000	0.000	0.000
216	A	298	SER	0	-0.015	0.004	40.109	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	299	LEU	0	-0.051	-0.028	42.300	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	300	VAL	0	0.030	0.018	44.790	0.005	0.005	0.000	0.000	0.000	0.000
219	A	301	THR	0	-0.063	-0.031	44.855	0.001	0.001	0.000	0.000	0.000	0.000
220	A	302	ASP	-1	-0.900	-0.951	45.603	-0.140	-0.140	0.000	0.000	0.000	0.000
221	A	303	PHE	0	-0.033	-0.032	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	304	PRO	0	0.055	0.019	48.208	0.004	0.004	0.000	0.000	0.000	0.000
223	A	305	GLN	0	-0.062	-0.026	48.133	0.000	0.000	0.000	0.000	0.000	0.000
224	A	306	GLY	0	0.096	0.051	48.502	0.004	0.004	0.000	0.000	0.000	0.000
225	A	307	VAL	0	-0.004	-0.006	49.250	0.004	0.004	0.000	0.000	0.000	0.000
226	A	308	ARG	1	0.900	0.945	52.464	0.075	0.075	0.000	0.000	0.000	0.000
227	A	309	GLU	-1	-0.839	-0.915	49.794	-0.060	-0.060	0.000	0.000	0.000	0.000
228	A	310	CYS	0	-0.046	-0.032	50.581	0.002	0.002	0.000	0.000	0.000	0.000
229	A	311	ARG	1	0.824	0.904	53.352	0.075	0.075	0.000	0.000	0.000	0.000
230	A	312	GLU	-1	-0.927	-0.944	55.915	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	313	PRO	0	0.001	-0.012	57.913	0.000	0.000	0.000	0.000	0.000	0.000
232	A	314	GLU	-1	-0.987	-0.989	57.675	-0.037	-0.037	0.000	0.000	0.000	0.000
233	A	315	LEU	0	-0.033	0.009	52.565	0.001	0.001	0.000	0.000	0.000	0.000
234	A	316	GLY	0	0.051	0.023	56.593	0.000	0.000	0.000	0.000	0.000	0.000
235	A	317	LEU	0	-0.008	-0.015	52.092	0.000	0.000	0.000	0.000	0.000	0.000
236	A	318	GLU	-1	-0.768	-0.866	56.008	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	319	GLU	-1	-0.930	-0.963	58.310	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	320	LEU	0	-0.045	-0.016	53.081	0.000	0.000	0.000	0.000	0.000	0.000
239	A	321	LEU	0	0.005	-0.007	51.746	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	322	ARG	1	0.834	0.893	55.465	0.063	0.063	0.000	0.000	0.000	0.000
241	A	323	HIS	0	0.019	0.022	58.007	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	324	ARG	1	0.824	0.906	50.151	0.069	0.069	0.000	0.000	0.000	0.000
243	A	325	CYS	0	0.011	-0.005	54.734	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	326	GLN	0	-0.007	0.004	55.971	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	327	LEU	0	-0.049	-0.021	54.266	0.001	0.001	0.000	0.000	0.000	0.000
246	A	328	LEU	0	0.001	-0.013	50.545	0.000	0.000	0.000	0.000	0.000	0.000
247	A	329	GLN	0	-0.032	-0.005	54.017	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	330	GLN	0	-0.074	-0.046	56.391	0.000	0.000	0.000	0.000	0.000	0.000
249	A	331	HIS	0	-0.037	0.016	51.815	0.004	0.004	0.000	0.000	0.000	0.000
250	A	332	GLU	-1	-0.944	-0.978	50.233	-0.107	-0.107	0.000	0.000	0.000	0.000
251	A	333	GLU	-1	-0.907	-0.958	46.867	-0.090	-0.090	0.000	0.000	0.000	0.000
252	A	334	TYR	0	-0.062	-0.045	46.432	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	335	GLN	0	0.056	0.024	48.052	0.001	0.001	0.000	0.000	0.000	0.000
254	A	336	GLU	-1	-0.899	-0.934	41.663	-0.149	-0.149	0.000	0.000	0.000	0.000
255	A	337	GLU	-1	-0.802	-0.904	45.941	-0.084	-0.084	0.000	0.000	0.000	0.000
256	A	338	LEU	0	0.008	0.016	47.262	0.004	0.004	0.000	0.000	0.000	0.000
257	A	339	GLU	-1	-0.864	-0.939	47.085	-0.126	-0.126	0.000	0.000	0.000	0.000
258	A	340	PHE	0	-0.040	-0.032	41.885	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	341	CYS	0	-0.071	-0.046	47.971	0.004	0.004	0.000	0.000	0.000	0.000
260	A	342	GLU	-1	-0.889	-0.952	51.328	-0.088	-0.088	0.000	0.000	0.000	0.000
261	A	343	LYS	1	0.938	0.970	45.797	0.131	0.131	0.000	0.000	0.000	0.000
262	A	344	LEU	0	-0.018	-0.008	48.409	0.003	0.003	0.000	0.000	0.000	0.000
263	A	345	LEU	0	-0.012	-0.012	51.765	0.003	0.003	0.000	0.000	0.000	0.000
264	A	346	GLN	0	-0.028	-0.001	53.944	0.000	0.000	0.000	0.000	0.000	0.000
265	A	347	THR	0	-0.061	-0.039	50.846	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	348	CYS	0	-0.057	-0.024	52.651	0.001	0.001	0.000	0.000	0.000	0.000
267	A	349	PHE	0	-0.031	-0.007	55.364	0.003	0.003	0.000	0.000	0.000	0.000
268	A	350	SER	0	-0.008	0.008	58.765	0.001	0.001	0.000	0.000	0.000	0.000

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