FMO DATABASE

FMODB ID: 14K7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3481063.249582
FMO2-HF: Nuclear repulsion	3372325.759477
FMO2-HF: Total energy	-108737.490105
FMO2-MP2: Total energy	-109042.107134

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.
-39.114	-28.591	8.188	-7.175	-11.534	-0.039

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 : -0.079 / q_NPA : -0.045

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	0.034	0.040	2.638	0.067	3.170	0.137	-1.606	-1.634	-0.003
4	A	86	GLN	0	-0.013	-0.006	3.864	-0.408	-0.226	0.003	-0.087	-0.097	0.000
5	A	87	ARG	1	0.871	0.909	5.686	-1.746	-1.746	0.000	0.000	0.000	0.000
6	A	88	GLY	0	0.026	-0.001	6.785	0.861	0.861	0.000	0.000	0.000	0.000
7	A	89	GLU	-1	-0.783	-0.882	6.518	-1.709	-1.709	0.000	0.000	0.000	0.000
8	A	90	VAL	0	0.022	0.007	2.437	-0.025	0.033	3.808	-0.787	-3.078	0.000
9	A	91	GLU	-1	-0.852	-0.918	4.915	4.659	4.810	-0.001	-0.007	-0.142	0.000
10	A	92	GLN	0	0.015	0.026	8.129	-0.117	-0.117	0.000	0.000	0.000	0.000
11	A	93	MET	0	0.028	0.026	5.660	0.064	0.064	0.000	0.000	0.000	0.000
12	A	94	LYS	1	0.910	0.942	3.256	-14.344	-13.350	0.759	-0.541	-1.212	0.007
13	A	95	SER	0	-0.065	-0.031	8.084	-0.307	-0.307	0.000	0.000	0.000	0.000
14	A	96	CYS	0	0.004	0.012	10.953	-0.221	-0.221	0.000	0.000	0.000	0.000
15	A	97	LEU	0	0.001	-0.001	7.703	-0.121	-0.121	0.000	0.000	0.000	0.000
16	A	98	ARG	1	0.926	0.959	9.220	-2.724	-2.724	0.000	0.000	0.000	0.000
17	A	99	VAL	0	0.051	0.030	13.580	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	100	LEU	0	-0.006	0.013	13.607	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	101	SER	0	-0.024	-0.005	14.406	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	102	GLN	0	-0.018	0.010	16.488	-0.101	-0.101	0.000	0.000	0.000	0.000
21	A	103	PRO	0	-0.032	-0.009	19.492	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	104	MET	0	0.018	0.007	22.927	0.013	0.013	0.000	0.000	0.000	0.000
23	A	105	PRO	0	0.021	0.009	25.372	0.003	0.003	0.000	0.000	0.000	0.000
24	A	106	PRO	0	-0.017	0.000	27.436	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	107	THR	0	-0.034	-0.024	29.976	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	108	ALA	0	-0.020	-0.004	31.093	0.012	0.012	0.000	0.000	0.000	0.000
27	A	109	GLY	0	0.017	0.022	33.178	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	110	GLU	-1	-0.937	-0.980	33.665	0.171	0.171	0.000	0.000	0.000	0.000
29	A	111	ALA	0	-0.020	-0.015	33.254	0.004	0.004	0.000	0.000	0.000	0.000
30	A	112	GLU	-1	-0.859	-0.948	30.321	0.253	0.253	0.000	0.000	0.000	0.000
31	A	113	GLN	0	-0.003	0.007	28.751	0.038	0.038	0.000	0.000	0.000	0.000
32	A	114	ALA	0	0.011	0.005	28.133	0.012	0.012	0.000	0.000	0.000	0.000
33	A	115	ALA	0	-0.014	-0.001	27.729	0.003	0.003	0.000	0.000	0.000	0.000
34	A	116	ASP	-1	-0.721	-0.851	24.060	0.463	0.463	0.000	0.000	0.000	0.000
35	A	117	GLN	0	-0.077	-0.056	23.320	0.033	0.033	0.000	0.000	0.000	0.000
36	A	118	GLN	0	0.006	-0.005	23.444	0.006	0.006	0.000	0.000	0.000	0.000
37	A	119	GLU	-1	-0.949	-0.956	20.725	0.469	0.469	0.000	0.000	0.000	0.000
38	A	120	ARG	1	0.771	0.856	18.987	-0.505	-0.505	0.000	0.000	0.000	0.000
39	A	121	GLU	-1	-0.898	-0.969	18.808	0.188	0.188	0.000	0.000	0.000	0.000
40	A	122	GLY	0	0.065	0.037	19.542	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	123	ALA	0	-0.012	-0.023	14.723	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	124	LEU	0	-0.059	-0.045	14.669	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	125	GLU	-1	-0.874	-0.932	15.803	0.028	0.028	0.000	0.000	0.000	0.000
44	A	126	LEU	0	0.027	0.027	13.481	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	127	LEU	0	-0.046	-0.028	9.609	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	128	ALA	0	-0.028	-0.017	11.998	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	129	ASP	-1	-0.895	-0.935	14.569	-0.223	-0.223	0.000	0.000	0.000	0.000
48	A	130	LEU	0	-0.039	-0.034	8.756	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	131	CYS	0	-0.098	-0.057	10.275	-0.302	-0.302	0.000	0.000	0.000	0.000
50	A	132	GLU	-1	-0.890	-0.937	11.520	-0.524	-0.524	0.000	0.000	0.000	0.000
51	A	133	ASN	0	-0.021	0.013	9.887	-0.306	-0.306	0.000	0.000	0.000	0.000
52	A	134	MET	0	0.034	-0.008	10.286	-0.185	-0.185	0.000	0.000	0.000	0.000
53	A	135	ASP	-1	-0.901	-0.945	6.482	-3.457	-3.457	0.000	0.000	0.000	0.000
54	A	136	ASN	0	-0.045	-0.036	5.552	-0.406	-0.406	0.000	0.000	0.000	0.000
55	A	137	ALA	0	0.043	0.033	6.598	0.350	0.350	0.000	0.000	0.000	0.000
56	A	138	ALA	0	0.033	0.009	6.325	0.495	0.495	0.000	0.000	0.000	0.000
57	A	139	ASP	-1	-0.787	-0.908	2.520	-18.311	-13.426	3.180	-3.903	-4.163	-0.046
58	A	140	PHE	0	0.035	0.001	4.439	1.768	1.909	-0.001	-0.006	-0.134	0.000
59	A	141	CYS	0	-0.094	-0.044	7.088	0.596	0.596	0.000	0.000	0.000	0.000
60	A	142	GLN	0	0.017	0.019	4.077	-0.736	-0.514	-0.001	-0.016	-0.205	0.000
61	A	143	LEU	0	-0.070	-0.033	3.576	0.462	1.249	0.304	-0.222	-0.869	0.003
62	A	144	SER	0	-0.018	-0.010	6.888	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	145	GLY	0	0.030	0.016	9.508	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	146	MET	0	0.042	0.018	11.182	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	147	HIS	0	0.012	0.001	13.277	0.001	0.001	0.000	0.000	0.000	0.000
66	A	148	LEU	0	-0.020	0.001	14.122	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	149	LEU	0	0.050	0.005	14.106	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	150	VAL	0	-0.051	-0.024	17.215	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	151	GLY	0	-0.027	-0.014	18.972	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	152	ARG	1	0.868	0.937	19.391	-0.625	-0.625	0.000	0.000	0.000	0.000
71	A	153	TYR	0	-0.035	-0.036	18.013	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	154	LEU	0	-0.004	-0.001	21.162	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	155	GLU	-1	-0.841	-0.902	23.363	0.175	0.175	0.000	0.000	0.000	0.000
74	A	156	ALA	0	0.038	0.045	23.706	0.008	0.008	0.000	0.000	0.000	0.000
75	A	157	GLY	0	0.049	0.024	25.733	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	158	ALA	0	0.041	0.030	26.644	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	159	ALA	0	0.033	-0.003	26.556	0.005	0.005	0.000	0.000	0.000	0.000
78	A	160	GLY	0	-0.011	-0.006	26.194	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	161	LEU	0	0.052	0.037	21.273	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	162	ARG	1	0.788	0.890	22.161	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	163	TRP	0	-0.020	-0.017	23.125	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	164	ARG	1	0.828	0.914	19.946	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	165	ALA	0	0.049	0.030	18.422	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	166	ALA	0	-0.019	-0.020	18.802	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	167	GLN	0	0.038	0.004	19.760	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	168	LEU	0	0.022	0.027	12.857	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	169	ILE	0	0.006	-0.003	15.732	-0.070	-0.070	0.000	0.000	0.000	0.000
88	A	170	GLY	0	-0.013	-0.006	17.257	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	171	THR	0	-0.017	-0.011	15.094	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	172	CYS	0	-0.035	-0.004	12.546	-0.087	-0.087	0.000	0.000	0.000	0.000
91	A	173	SER	0	-0.056	-0.031	14.218	-0.104	-0.104	0.000	0.000	0.000	0.000
92	A	174	GLN	0	0.056	0.027	16.639	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	175	ASN	0	-0.021	-0.018	17.660	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	176	VAL	0	0.056	0.036	12.660	-0.086	-0.086	0.000	0.000	0.000	0.000
95	A	177	ALA	0	0.030	0.014	16.045	0.055	0.055	0.000	0.000	0.000	0.000
96	A	178	ALA	0	0.069	0.021	13.164	0.053	0.053	0.000	0.000	0.000	0.000
97	A	179	ILE	0	-0.021	-0.008	10.642	0.114	0.114	0.000	0.000	0.000	0.000
98	A	180	GLN	0	-0.011	-0.011	14.319	0.138	0.138	0.000	0.000	0.000	0.000
99	A	181	GLU	-1	-0.924	-0.957	17.613	-0.299	-0.299	0.000	0.000	0.000	0.000
100	A	182	GLN	0	-0.016	-0.007	11.121	0.254	0.254	0.000	0.000	0.000	0.000
101	A	183	VAL	0	0.004	-0.018	15.680	0.092	0.092	0.000	0.000	0.000	0.000
102	A	184	LEU	0	-0.052	-0.023	17.797	0.059	0.059	0.000	0.000	0.000	0.000
103	A	185	GLY	0	-0.017	-0.003	19.802	0.028	0.028	0.000	0.000	0.000	0.000
104	A	186	LEU	0	-0.047	-0.020	15.274	0.049	0.049	0.000	0.000	0.000	0.000
105	A	187	GLY	0	-0.023	0.000	19.913	0.032	0.032	0.000	0.000	0.000	0.000
106	A	188	ALA	0	0.023	0.008	20.441	0.010	0.010	0.000	0.000	0.000	0.000
107	A	189	LEU	0	0.036	0.019	22.518	0.002	0.002	0.000	0.000	0.000	0.000
108	A	190	ARG	1	0.973	0.997	25.591	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	191	LYS	1	0.840	0.903	23.466	-0.193	-0.193	0.000	0.000	0.000	0.000
110	A	192	LEU	0	0.043	0.024	22.404	0.004	0.004	0.000	0.000	0.000	0.000
111	A	193	LEU	0	0.031	0.019	26.425	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	194	ARG	1	0.850	0.911	28.344	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	195	LEU	0	-0.020	0.007	25.563	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	196	LEU	0	0.010	0.008	29.800	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	197	ASP	-1	-0.867	-0.928	31.348	0.012	0.012	0.000	0.000	0.000	0.000
116	A	198	ARG	1	0.917	0.950	33.537	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	199	ASP	-1	-0.798	-0.880	30.381	0.100	0.100	0.000	0.000	0.000	0.000
118	A	200	ALA	0	0.031	0.016	33.209	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	201	CYS	0	-0.073	-0.004	30.128	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	202	ASP	-1	-0.795	-0.918	32.196	0.010	0.010	0.000	0.000	0.000	0.000
121	A	203	THR	0	-0.062	-0.047	27.487	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	204	VAL	0	0.025	-0.005	27.157	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	205	ARG	1	0.894	0.946	27.852	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	206	VAL	0	-0.036	-0.018	28.441	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	207	LYS	1	0.887	0.956	23.943	0.045	0.045	0.000	0.000	0.000	0.000
126	A	208	ALA	0	0.041	0.020	24.584	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	209	LEU	0	-0.025	-0.002	26.000	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	210	PHE	0	-0.016	0.005	20.645	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	211	ALA	0	0.060	0.012	21.623	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	212	ILE	0	-0.025	-0.020	22.892	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	213	SER	0	-0.018	-0.019	25.662	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	214	CYS	0	-0.047	-0.022	20.833	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	215	LEU	0	-0.028	-0.002	19.526	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	216	VAL	0	-0.015	-0.017	22.802	0.001	0.001	0.000	0.000	0.000	0.000
135	A	217	ARG	1	0.929	0.986	25.775	0.224	0.224	0.000	0.000	0.000	0.000
136	A	218	GLU	-1	-0.937	-0.955	23.472	-0.318	-0.318	0.000	0.000	0.000	0.000
137	A	219	GLN	0	-0.017	-0.007	21.206	0.012	0.012	0.000	0.000	0.000	0.000
138	A	220	GLU	-1	-0.780	-0.902	24.995	-0.134	-0.134	0.000	0.000	0.000	0.000
139	A	221	ALA	0	0.036	0.012	24.908	0.026	0.026	0.000	0.000	0.000	0.000
140	A	222	GLY	0	0.047	0.013	25.458	0.026	0.026	0.000	0.000	0.000	0.000
141	A	223	LEU	0	0.004	0.010	26.173	0.027	0.027	0.000	0.000	0.000	0.000
142	A	224	LEU	0	0.048	0.023	29.555	0.022	0.022	0.000	0.000	0.000	0.000
143	A	225	GLN	0	-0.063	-0.029	26.057	0.010	0.010	0.000	0.000	0.000	0.000
144	A	226	PHE	0	0.019	0.008	29.386	0.018	0.018	0.000	0.000	0.000	0.000
145	A	227	LEU	0	0.006	0.010	30.766	0.012	0.012	0.000	0.000	0.000	0.000
146	A	228	ARG	1	0.861	0.907	29.594	0.061	0.061	0.000	0.000	0.000	0.000
147	A	229	LEU	0	-0.119	-0.052	28.720	0.015	0.015	0.000	0.000	0.000	0.000
148	A	230	ASP	-1	-0.827	-0.883	33.297	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	231	GLY	0	0.013	0.003	33.041	0.002	0.002	0.000	0.000	0.000	0.000
150	A	232	PHE	0	0.043	0.004	33.952	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	233	SER	0	0.005	-0.022	36.764	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	234	VAL	0	-0.088	-0.026	33.172	0.004	0.004	0.000	0.000	0.000	0.000
153	A	235	LEU	0	-0.006	-0.006	33.028	0.001	0.001	0.000	0.000	0.000	0.000
154	A	236	MET	0	0.036	0.015	35.997	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	237	ARG	1	0.912	0.946	38.142	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	238	ALA	0	-0.039	-0.017	35.562	0.004	0.004	0.000	0.000	0.000	0.000
157	A	239	MET	0	-0.045	-0.007	37.563	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	240	GLN	0	-0.003	0.008	39.944	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	241	GLN	0	-0.029	-0.009	38.090	0.008	0.008	0.000	0.000	0.000	0.000
160	A	242	GLN	0	0.048	0.009	41.603	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	243	VAL	0	0.001	0.028	36.432	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	244	GLN	0	0.113	0.020	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	245	LYS	1	0.925	0.975	31.148	0.037	0.037	0.000	0.000	0.000	0.000
164	A	246	LEU	0	0.013	0.004	32.623	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	247	LYS	1	0.919	0.996	35.062	0.028	0.028	0.000	0.000	0.000	0.000
166	A	248	VAL	0	0.060	0.026	35.976	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	249	LYS	1	0.907	0.945	30.662	0.079	0.079	0.000	0.000	0.000	0.000
168	A	250	SER	0	-0.008	-0.015	33.210	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	251	ALA	0	0.044	0.020	34.677	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	252	PHE	0	0.037	0.031	31.124	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	253	LEU	0	-0.041	-0.017	29.723	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	254	LEU	0	0.034	-0.002	32.981	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	255	GLN	0	0.067	0.046	35.873	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	256	ASN	0	-0.036	-0.036	31.859	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	257	LEU	0	-0.049	-0.026	30.262	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	258	LEU	0	-0.025	-0.019	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	259	VAL	0	-0.047	-0.003	35.312	0.001	0.001	0.000	0.000	0.000	0.000
178	A	260	GLY	0	0.002	-0.002	32.663	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	261	HIS	1	0.813	0.920	29.643	0.173	0.173	0.000	0.000	0.000	0.000
180	A	262	PRO	0	0.038	0.014	34.996	0.014	0.014	0.000	0.000	0.000	0.000
181	A	263	GLU	-1	-0.857	-0.941	34.576	-0.133	-0.133	0.000	0.000	0.000	0.000
182	A	264	HIS	0	-0.027	-0.010	33.711	0.018	0.018	0.000	0.000	0.000	0.000
183	A	265	LYS	1	0.913	0.980	38.781	0.115	0.115	0.000	0.000	0.000	0.000
184	A	266	GLY	0	0.040	0.017	41.856	0.006	0.006	0.000	0.000	0.000	0.000
185	A	267	THR	0	-0.002	-0.011	40.040	0.007	0.007	0.000	0.000	0.000	0.000
186	A	268	LEU	0	0.026	0.007	38.302	0.006	0.006	0.000	0.000	0.000	0.000
187	A	269	CYS	0	-0.044	-0.008	42.278	0.004	0.004	0.000	0.000	0.000	0.000
188	A	270	SER	0	0.000	-0.002	45.549	0.005	0.005	0.000	0.000	0.000	0.000
189	A	271	MET	0	-0.093	-0.029	39.619	0.002	0.002	0.000	0.000	0.000	0.000
190	A	272	GLY	0	0.028	0.036	45.133	0.003	0.003	0.000	0.000	0.000	0.000
191	A	273	MET	0	-0.037	-0.021	40.345	0.000	0.000	0.000	0.000	0.000	0.000
192	A	274	VAL	0	0.050	0.018	45.094	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	275	GLN	0	0.093	0.034	47.885	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	276	GLN	0	-0.039	-0.017	45.159	0.003	0.003	0.000	0.000	0.000	0.000
195	A	277	LEU	0	0.007	-0.001	42.242	0.000	0.000	0.000	0.000	0.000	0.000
196	A	278	VAL	0	0.034	0.016	46.243	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	279	ALA	0	-0.013	-0.009	48.811	0.001	0.001	0.000	0.000	0.000	0.000
198	A	280	LEU	0	-0.045	-0.027	43.260	0.002	0.002	0.000	0.000	0.000	0.000
199	A	281	VAL	0	0.026	0.034	47.449	0.000	0.000	0.000	0.000	0.000	0.000
200	A	282	ARG	1	0.862	0.938	49.544	0.034	0.034	0.000	0.000	0.000	0.000
201	A	283	THR	0	-0.124	-0.068	47.837	0.003	0.003	0.000	0.000	0.000	0.000
202	A	284	GLU	-1	-0.907	-0.955	49.481	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	285	HIS	0	-0.052	-0.040	48.560	0.001	0.001	0.000	0.000	0.000	0.000
204	A	286	SER	0	-0.002	-0.013	44.592	0.000	0.000	0.000	0.000	0.000	0.000
205	A	287	PRO	0	0.058	0.011	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	288	PHE	0	-0.037	-0.023	40.283	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	289	HIS	0	0.027	0.017	42.145	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	290	GLU	-1	-0.865	-0.918	41.073	-0.111	-0.111	0.000	0.000	0.000	0.000
209	A	291	HIS	0	-0.013	-0.022	38.118	0.000	0.000	0.000	0.000	0.000	0.000
210	A	292	VAL	0	-0.065	-0.025	41.010	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	293	LEU	0	0.004	-0.006	43.261	0.001	0.001	0.000	0.000	0.000	0.000
212	A	294	GLY	0	0.048	0.034	42.145	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	295	ALA	0	-0.060	-0.036	40.371	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	296	LEU	0	0.024	0.001	41.790	0.000	0.000	0.000	0.000	0.000	0.000
215	A	297	CYS	0	0.012	0.024	44.596	0.000	0.000	0.000	0.000	0.000	0.000
216	A	298	SER	0	-0.030	-0.006	40.021	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	299	LEU	0	-0.049	-0.033	42.596	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	300	VAL	0	0.034	0.025	44.737	0.004	0.004	0.000	0.000	0.000	0.000
219	A	301	THR	0	-0.072	-0.040	44.763	0.000	0.000	0.000	0.000	0.000	0.000
220	A	302	ASP	-1	-0.916	-0.952	45.595	-0.109	-0.109	0.000	0.000	0.000	0.000
221	A	303	PHE	0	-0.038	-0.038	45.466	0.000	0.000	0.000	0.000	0.000	0.000
222	A	304	PRO	0	0.049	0.016	48.172	0.004	0.004	0.000	0.000	0.000	0.000
223	A	305	GLN	0	-0.040	-0.028	47.769	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	306	GLY	0	0.093	0.047	48.454	0.003	0.003	0.000	0.000	0.000	0.000
225	A	307	VAL	0	-0.009	-0.008	49.203	0.002	0.002	0.000	0.000	0.000	0.000
226	A	308	ARG	1	0.884	0.932	52.414	0.053	0.053	0.000	0.000	0.000	0.000
227	A	309	GLU	-1	-0.876	-0.938	50.041	-0.039	-0.039	0.000	0.000	0.000	0.000
228	A	310	CYS	0	-0.033	-0.021	50.422	0.002	0.002	0.000	0.000	0.000	0.000
229	A	311	ARG	1	0.824	0.902	53.291	0.056	0.056	0.000	0.000	0.000	0.000
230	A	312	GLU	-1	-0.925	-0.937	55.730	-0.032	-0.032	0.000	0.000	0.000	0.000
231	A	313	PRO	0	0.001	-0.013	57.855	0.000	0.000	0.000	0.000	0.000	0.000
232	A	314	GLU	-1	-0.981	-0.987	57.801	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	315	LEU	0	-0.033	0.008	52.402	0.001	0.001	0.000	0.000	0.000	0.000
234	A	316	GLY	0	0.032	0.011	56.517	0.000	0.000	0.000	0.000	0.000	0.000
235	A	317	LEU	0	-0.020	-0.015	52.089	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	318	GLU	-1	-0.796	-0.900	55.932	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	319	GLU	-1	-0.929	-0.958	58.234	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	320	LEU	0	-0.044	-0.019	52.965	0.000	0.000	0.000	0.000	0.000	0.000
239	A	321	LEU	0	0.006	-0.010	51.790	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	322	ARG	1	0.861	0.925	55.379	0.049	0.049	0.000	0.000	0.000	0.000
241	A	323	HIS	0	0.025	0.025	57.448	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	324	ARG	1	0.818	0.924	50.758	0.054	0.054	0.000	0.000	0.000	0.000
243	A	325	CYS	0	0.038	0.008	54.813	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	326	GLN	0	0.008	0.009	55.877	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	327	LEU	0	-0.056	-0.026	53.833	0.000	0.000	0.000	0.000	0.000	0.000
246	A	328	LEU	0	0.001	-0.011	50.545	0.000	0.000	0.000	0.000	0.000	0.000
247	A	329	GLN	0	-0.039	-0.007	53.808	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	330	GLN	0	-0.070	-0.043	56.240	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	331	HIS	0	-0.026	0.019	51.531	0.003	0.003	0.000	0.000	0.000	0.000
250	A	332	GLU	-1	-0.954	-0.985	49.581	-0.096	-0.096	0.000	0.000	0.000	0.000
251	A	333	GLU	-1	-0.916	-0.960	46.486	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	334	TYR	0	-0.056	-0.037	46.265	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	335	GLN	0	0.061	0.022	47.997	0.001	0.001	0.000	0.000	0.000	0.000
254	A	336	GLU	-1	-0.896	-0.930	41.385	-0.130	-0.130	0.000	0.000	0.000	0.000
255	A	337	GLU	-1	-0.803	-0.915	45.846	-0.068	-0.068	0.000	0.000	0.000	0.000
256	A	338	LEU	0	-0.032	-0.012	47.167	0.004	0.004	0.000	0.000	0.000	0.000
257	A	339	GLU	-1	-0.850	-0.930	46.847	-0.107	-0.107	0.000	0.000	0.000	0.000
258	A	340	PHE	0	-0.037	-0.032	41.939	0.000	0.000	0.000	0.000	0.000	0.000
259	A	341	CYS	0	-0.060	-0.034	47.890	0.005	0.005	0.000	0.000	0.000	0.000
260	A	342	GLU	-1	-0.888	-0.951	51.245	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	343	LYS	1	0.964	0.987	45.322	0.106	0.106	0.000	0.000	0.000	0.000
262	A	344	LEU	0	-0.032	-0.027	48.403	0.002	0.002	0.000	0.000	0.000	0.000
263	A	345	LEU	0	-0.006	-0.008	51.695	0.003	0.003	0.000	0.000	0.000	0.000
264	A	346	GLN	0	-0.037	-0.006	53.736	0.000	0.000	0.000	0.000	0.000	0.000
265	A	347	THR	0	-0.053	-0.019	50.815	0.000	0.000	0.000	0.000	0.000	0.000
266	A	348	CYS	0	-0.051	-0.024	52.576	0.002	0.002	0.000	0.000	0.000	0.000
267	A	349	PHE	0	-0.033	-0.013	55.343	0.003	0.003	0.000	0.000	0.000	0.000
268	A	350	SER	0	-0.005	0.014	58.684	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)