FMO DATABASE

FMODB ID: J3JZ9

Calculation Name: 4L7A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L7A

Chain ID: A

ChEMBL ID:

UniProt ID: A5ZEW7

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3686942.458788
FMO2-HF: Nuclear repulsion	3580792.050357
FMO2-HF: Total energy	-106150.408431
FMO2-MP2: Total energy	-106459.878511

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:37:SER)

Summations of interaction energy for fragment #1(A:37:SER)

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.
-41.917	-35.781	14.735	-11.107	-9.765	-0.026

Interaction energy analysis for fragmet #1(A:37:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.013

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	39	PHE	0	0.006	-0.006	2.274	-8.856	-2.553	3.487	-4.659	-5.131	0.043
4	A	40	ASP	-1	-0.918	-0.925	1.738	-34.177	-34.362	11.249	-6.430	-4.635	-0.069
5	A	41	ALA	0	-0.006	0.009	4.256	0.564	0.582	-0.001	-0.018	0.001	0.000
6	A	42	SER	0	-0.039	-0.070	7.937	-0.077	-0.077	0.000	0.000	0.000	0.000
7	A	43	GLU	-1	-0.800	-0.912	10.473	-0.953	-0.953	0.000	0.000	0.000	0.000
8	A	44	LYS	1	0.920	0.969	13.798	0.758	0.758	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.744	-0.830	10.382	-1.351	-1.351	0.000	0.000	0.000	0.000
10	A	46	LYS	1	0.878	0.919	10.301	1.543	1.543	0.000	0.000	0.000	0.000
11	A	47	SER	0	-0.018	-0.010	14.327	0.107	0.107	0.000	0.000	0.000	0.000
12	A	48	GLU	-1	-0.926	-0.969	16.656	-0.350	-0.350	0.000	0.000	0.000	0.000
13	A	49	PHE	0	0.027	0.005	14.841	0.074	0.074	0.000	0.000	0.000	0.000
14	A	50	ASP	-1	-0.779	-0.859	17.530	-0.412	-0.412	0.000	0.000	0.000	0.000
15	A	51	ARG	1	0.830	0.904	19.871	0.294	0.294	0.000	0.000	0.000	0.000
16	A	52	TRP	0	0.055	0.028	20.195	0.034	0.034	0.000	0.000	0.000	0.000
17	A	53	LEU	0	0.008	0.007	18.711	0.036	0.036	0.000	0.000	0.000	0.000
18	A	54	LEU	0	-0.018	-0.011	22.628	0.025	0.025	0.000	0.000	0.000	0.000
19	A	55	GLU	-1	-0.815	-0.870	25.322	-0.181	-0.181	0.000	0.000	0.000	0.000
20	A	56	ASN	0	-0.048	-0.036	24.465	0.032	0.032	0.000	0.000	0.000	0.000
21	A	57	TYR	0	-0.022	-0.033	23.162	0.017	0.017	0.000	0.000	0.000	0.000
22	A	58	VAL	0	-0.004	0.006	25.954	0.010	0.010	0.000	0.000	0.000	0.000
23	A	59	ASN	0	-0.025	-0.027	28.553	0.011	0.011	0.000	0.000	0.000	0.000
24	A	60	PRO	0	0.008	0.022	29.611	0.007	0.007	0.000	0.000	0.000	0.000
25	A	61	TYR	0	-0.051	-0.062	29.145	0.006	0.006	0.000	0.000	0.000	0.000
26	A	62	ASN	0	-0.077	-0.015	31.237	0.012	0.012	0.000	0.000	0.000	0.000
27	A	63	ILE	0	0.007	0.011	26.342	0.003	0.003	0.000	0.000	0.000	0.000
28	A	64	ASP	-1	-0.880	-0.946	24.474	-0.190	-0.190	0.000	0.000	0.000	0.000
29	A	65	PHE	0	0.002	-0.013	18.450	0.011	0.011	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.928	0.972	20.057	0.170	0.170	0.000	0.000	0.000	0.000
31	A	67	TYR	0	0.007	-0.042	13.372	0.005	0.005	0.000	0.000	0.000	0.000
32	A	68	ARG	1	0.806	0.902	14.604	0.556	0.556	0.000	0.000	0.000	0.000
33	A	69	MET	0	0.043	0.034	10.214	0.075	0.075	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.877	-0.924	15.816	-0.588	-0.588	0.000	0.000	0.000	0.000
35	A	71	HIS	0	-0.072	-0.042	17.925	0.022	0.022	0.000	0.000	0.000	0.000
36	A	72	ILE	0	-0.049	-0.018	17.744	0.036	0.036	0.000	0.000	0.000	0.000
37	A	73	GLU	-1	-0.940	-0.958	20.843	-0.150	-0.150	0.000	0.000	0.000	0.000
38	A	74	SER	0	-0.078	-0.056	22.609	0.012	0.012	0.000	0.000	0.000	0.000
39	A	75	ASP	-1	-0.893	-0.930	23.548	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	76	TYR	0	-0.031	-0.008	20.481	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	77	THR	0	0.015	-0.006	21.267	0.018	0.018	0.000	0.000	0.000	0.000
42	A	78	HIS	0	0.021	-0.016	20.334	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	79	ASN	0	-0.028	-0.005	18.445	0.021	0.021	0.000	0.000	0.000	0.000
44	A	80	LEU	0	-0.010	0.027	15.712	0.030	0.030	0.000	0.000	0.000	0.000
45	A	81	VAL	0	-0.027	-0.006	11.464	0.024	0.024	0.000	0.000	0.000	0.000
46	A	82	PRO	0	0.009	-0.012	8.510	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	83	THR	0	0.022	-0.025	10.464	0.174	0.174	0.000	0.000	0.000	0.000
48	A	84	ASP	-1	-0.867	-0.911	8.201	0.613	0.613	0.000	0.000	0.000	0.000
49	A	85	PHE	0	0.053	0.022	8.111	-0.062	-0.062	0.000	0.000	0.000	0.000
50	A	86	TRP	0	0.075	0.018	7.505	0.083	0.083	0.000	0.000	0.000	0.000
51	A	87	LEU	0	-0.012	0.006	10.295	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	88	SER	0	-0.030	-0.041	12.288	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	89	VAL	0	-0.012	0.006	13.512	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	90	LYS	1	0.829	0.911	13.059	-0.243	-0.243	0.000	0.000	0.000	0.000
55	A	91	LEU	0	0.032	0.008	16.034	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	92	ALA	0	0.005	0.016	18.119	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	93	LYS	1	0.882	0.947	19.240	0.107	0.107	0.000	0.000	0.000	0.000
58	A	94	ILE	0	0.028	0.017	19.274	0.003	0.003	0.000	0.000	0.000	0.000
59	A	95	VAL	0	0.001	-0.008	22.260	0.002	0.002	0.000	0.000	0.000	0.000
60	A	96	LYS	1	0.830	0.913	24.140	0.067	0.067	0.000	0.000	0.000	0.000
61	A	97	HIS	0	-0.004	-0.008	25.365	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	98	CYS	0	-0.016	-0.006	25.754	0.006	0.006	0.000	0.000	0.000	0.000
63	A	99	TRP	0	-0.015	-0.003	27.057	0.002	0.002	0.000	0.000	0.000	0.000
64	A	100	LEU	0	-0.049	-0.006	27.213	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	101	GLU	-1	-0.765	-0.877	28.642	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	102	ALA	0	-0.003	0.011	31.708	0.002	0.002	0.000	0.000	0.000	0.000
67	A	103	TYR	0	-0.011	-0.054	33.686	0.001	0.001	0.000	0.000	0.000	0.000
68	A	104	ASP	-1	-0.783	-0.839	33.403	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	105	GLU	-1	-0.821	-0.879	35.280	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	106	VAL	0	-0.055	-0.030	37.485	0.001	0.001	0.000	0.000	0.000	0.000
71	A	107	GLY	0	-0.011	-0.008	39.162	0.001	0.001	0.000	0.000	0.000	0.000
72	A	108	GLY	0	-0.009	0.012	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	109	LEU	0	0.015	-0.002	34.724	0.001	0.001	0.000	0.000	0.000	0.000
74	A	110	ASP	-1	-0.931	-0.974	37.659	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	111	PHE	0	-0.008	0.003	37.829	0.000	0.000	0.000	0.000	0.000	0.000
76	A	112	THR	0	-0.006	-0.043	33.336	0.003	0.003	0.000	0.000	0.000	0.000
77	A	113	ARG	1	0.844	0.908	35.094	0.071	0.071	0.000	0.000	0.000	0.000
78	A	114	ALA	0	-0.044	-0.001	36.348	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	115	CYS	0	-0.083	-0.039	36.858	0.002	0.002	0.000	0.000	0.000	0.000
80	A	116	ALA	0	0.034	0.042	31.986	0.003	0.003	0.000	0.000	0.000	0.000
81	A	117	PRO	0	-0.005	0.003	28.867	0.000	0.000	0.000	0.000	0.000	0.000
82	A	118	LYS	1	0.801	0.901	30.880	0.084	0.084	0.000	0.000	0.000	0.000
83	A	119	VAL	0	-0.016	-0.008	25.232	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	120	ILE	0	0.035	0.025	22.270	0.016	0.016	0.000	0.000	0.000	0.000
85	A	121	HIS	0	-0.030	-0.005	20.962	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	122	LEU	0	0.028	0.020	16.515	0.031	0.031	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.014	-0.012	16.424	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	124	GLY	0	0.053	0.028	13.524	0.046	0.046	0.000	0.000	0.000	0.000
89	A	125	SER	0	-0.015	-0.035	14.528	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	126	ALA	0	0.005	0.006	14.642	0.063	0.063	0.000	0.000	0.000	0.000
91	A	127	SER	0	-0.039	-0.020	15.706	0.051	0.051	0.000	0.000	0.000	0.000
92	A	128	TRP	0	0.045	0.033	18.452	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.819	-0.902	21.383	0.149	0.149	0.000	0.000	0.000	0.000
94	A	130	LYS	1	0.757	0.864	22.477	-0.156	-0.156	0.000	0.000	0.000	0.000
95	A	131	GLY	0	0.001	0.014	24.568	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	132	THR	0	0.014	-0.018	21.728	0.007	0.007	0.000	0.000	0.000	0.000
97	A	133	TYR	0	-0.001	-0.003	22.790	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	134	THR	0	-0.018	-0.007	24.940	0.000	0.000	0.000	0.000	0.000	0.000
99	A	135	LEU	0	0.010	0.014	27.104	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	136	GLY	0	0.034	0.015	29.745	0.001	0.001	0.000	0.000	0.000	0.000
101	A	137	THR	0	-0.035	-0.014	31.098	0.000	0.000	0.000	0.000	0.000	0.000
102	A	138	ALA	0	0.026	0.004	29.682	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	139	GLU	-1	-0.885	-0.947	31.770	-0.101	-0.101	0.000	0.000	0.000	0.000
104	A	140	GLY	0	0.007	0.003	33.991	0.002	0.002	0.000	0.000	0.000	0.000
105	A	141	GLY	0	-0.007	0.005	34.701	0.006	0.006	0.000	0.000	0.000	0.000
106	A	142	LEU	0	0.016	0.013	31.030	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.914	0.963	25.547	0.090	0.090	0.000	0.000	0.000	0.000
108	A	144	VAL	0	0.030	0.007	25.584	0.010	0.010	0.000	0.000	0.000	0.000
109	A	145	THR	0	-0.031	-0.008	21.829	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.000	0.001	20.660	0.017	0.017	0.000	0.000	0.000	0.000
111	A	147	TYR	0	0.007	0.009	18.724	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	148	MET	0	-0.050	0.007	12.583	0.033	0.033	0.000	0.000	0.000	0.000
113	A	149	GLY	0	0.109	0.033	12.709	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	150	ASN	0	-0.022	-0.016	9.070	-0.169	-0.169	0.000	0.000	0.000	0.000
115	A	151	TRP	0	-0.012	-0.008	12.814	0.005	0.005	0.000	0.000	0.000	0.000
116	A	152	LEU	0	-0.055	-0.019	15.797	-0.049	-0.049	0.000	0.000	0.000	0.000
117	A	153	ASP	-1	-0.836	-0.919	16.824	0.274	0.274	0.000	0.000	0.000	0.000
118	A	154	LEU	0	-0.018	-0.034	15.825	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	155	THR	0	0.015	0.009	19.933	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	156	ASN	0	-0.062	-0.014	22.691	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	157	VAL	0	0.081	0.029	24.713	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	158	ASP	-1	-0.922	-0.963	27.422	0.094	0.094	0.000	0.000	0.000	0.000
123	A	159	ARG	1	0.819	0.903	23.819	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	160	MET	0	0.017	0.025	20.833	0.002	0.002	0.000	0.000	0.000	0.000
125	A	161	ASN	0	-0.004	-0.011	24.741	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	162	GLU	-1	-0.907	-0.935	27.277	0.115	0.115	0.000	0.000	0.000	0.000
127	A	163	TYR	0	-0.010	-0.008	21.793	0.002	0.002	0.000	0.000	0.000	0.000
128	A	164	TYR	0	-0.003	-0.030	19.446	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	165	PHE	0	0.039	0.009	24.972	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	166	LYS	1	0.839	0.915	28.521	-0.047	-0.047	0.000	0.000	0.000	0.000
131	A	167	VAL	0	0.034	-0.002	29.485	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	168	MET	0	-0.014	0.009	26.167	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	169	HIS	0	0.062	0.039	30.565	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	170	HIS	0	-0.085	-0.039	33.718	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.888	-0.967	32.419	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	172	PHE	0	-0.014	-0.016	29.479	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	173	ALA	0	0.031	0.018	35.590	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	174	HIS	0	0.035	0.014	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	175	ILE	0	-0.017	-0.002	35.018	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.020	-0.011	39.421	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	177	HIS	0	-0.044	-0.039	41.655	0.001	0.001	0.000	0.000	0.000	0.000
142	A	178	GLN	0	-0.003	0.006	40.361	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	179	LYS	1	0.838	0.932	39.295	0.037	0.037	0.000	0.000	0.000	0.000
144	A	180	LYS	1	0.850	0.928	44.927	0.023	0.023	0.000	0.000	0.000	0.000
145	A	181	ASN	0	0.024	0.032	47.057	0.002	0.002	0.000	0.000	0.000	0.000
146	A	182	TYR	0	-0.056	-0.038	46.430	0.000	0.000	0.000	0.000	0.000	0.000
147	A	183	PRO	0	-0.020	-0.022	49.161	0.000	0.000	0.000	0.000	0.000	0.000
148	A	184	VAL	0	0.083	0.031	52.292	0.001	0.001	0.000	0.000	0.000	0.000
149	A	185	ASP	-1	-0.884	-0.940	54.209	0.001	0.001	0.000	0.000	0.000	0.000
150	A	186	TYR	0	0.012	-0.026	46.485	0.001	0.001	0.000	0.000	0.000	0.000
151	A	187	ASP	-1	-0.827	-0.904	50.645	0.003	0.003	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.806	0.888	52.531	0.000	0.000	0.000	0.000	0.000	0.000
153	A	189	ILE	0	-0.045	0.005	51.842	0.001	0.001	0.000	0.000	0.000	0.000
154	A	190	SER	0	0.031	0.018	51.156	0.001	0.001	0.000	0.000	0.000	0.000
155	A	191	ALA	0	-0.009	-0.001	53.268	0.001	0.001	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.010	-0.006	54.895	0.000	0.000	0.000	0.000	0.000	0.000
157	A	193	ASN	0	-0.021	-0.013	52.010	0.002	0.002	0.000	0.000	0.000	0.000
158	A	194	TYR	0	-0.049	-0.033	47.504	0.001	0.001	0.000	0.000	0.000	0.000
159	A	195	THR	0	-0.019	-0.011	46.589	0.000	0.000	0.000	0.000	0.000	0.000
160	A	196	PRO	0	0.028	0.009	46.416	0.001	0.001	0.000	0.000	0.000	0.000
161	A	197	THR	0	-0.010	-0.007	45.236	0.000	0.000	0.000	0.000	0.000	0.000
162	A	198	GLY	0	0.030	0.003	44.755	0.000	0.000	0.000	0.000	0.000	0.000
163	A	199	TRP	0	0.003	0.012	37.234	0.004	0.004	0.000	0.000	0.000	0.000
164	A	200	GLN	0	0.010	0.007	39.610	0.001	0.001	0.000	0.000	0.000	0.000
165	A	201	ASN	0	-0.076	-0.041	41.468	0.006	0.006	0.000	0.000	0.000	0.000
166	A	202	ARG	1	0.879	0.974	43.941	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	203	LYS	1	0.962	0.969	40.636	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	204	LEU	0	0.051	0.012	40.113	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	205	ALA	0	-0.010	-0.012	43.128	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	206	GLU	-1	-0.885	-0.946	46.157	0.033	0.033	0.000	0.000	0.000	0.000
171	A	207	VAL	0	-0.005	-0.009	43.943	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	208	ALA	0	0.042	0.040	45.400	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	209	PRO	0	-0.029	-0.013	47.225	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	210	LEU	0	-0.058	-0.024	50.032	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	211	GLY	0	0.021	0.000	49.515	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	212	PHE	0	-0.048	-0.007	45.167	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	213	VAL	0	0.039	0.010	41.312	0.003	0.003	0.000	0.000	0.000	0.000
178	A	214	THR	0	-0.025	-0.044	37.877	0.004	0.004	0.000	0.000	0.000	0.000
179	A	215	PRO	0	0.007	-0.009	39.412	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	216	TYR	0	0.028	0.020	37.341	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	217	ALA	0	0.011	0.028	40.589	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	218	GLY	0	0.051	0.024	42.866	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	219	SER	0	-0.040	-0.034	42.575	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	220	LYS	1	0.811	0.869	43.517	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	221	PRO	0	0.033	0.029	45.530	0.001	0.001	0.000	0.000	0.000	0.000
186	A	222	SER	0	0.018	-0.026	43.859	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	GLU	-1	-0.735	-0.822	40.377	0.002	0.002	0.000	0.000	0.000	0.000
188	A	224	ASP	-1	-0.793	-0.836	41.598	0.018	0.018	0.000	0.000	0.000	0.000
189	A	225	ILE	0	0.025	0.018	43.351	0.002	0.002	0.000	0.000	0.000	0.000
190	A	226	ALA	0	0.010	0.018	38.939	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	GLU	-1	-0.749	-0.835	37.144	0.034	0.034	0.000	0.000	0.000	0.000
192	A	228	VAL	0	-0.037	-0.011	39.628	0.004	0.004	0.000	0.000	0.000	0.000
193	A	229	THR	0	0.002	-0.008	39.150	0.001	0.001	0.000	0.000	0.000	0.000
194	A	230	ALA	0	0.009	0.015	35.237	0.001	0.001	0.000	0.000	0.000	0.000
195	A	231	CYS	0	-0.083	-0.020	35.898	0.004	0.004	0.000	0.000	0.000	0.000
196	A	232	PHE	0	-0.019	-0.012	37.792	0.003	0.003	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.053	-0.029	35.832	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	THR	0	-0.023	-0.015	32.050	0.003	0.003	0.000	0.000	0.000	0.000
199	A	235	TYR	0	-0.027	-0.025	33.860	0.007	0.007	0.000	0.000	0.000	0.000
200	A	236	PRO	0	0.061	0.035	33.861	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	237	GLU	-1	-0.847	-0.928	36.672	0.036	0.036	0.000	0.000	0.000	0.000
202	A	238	ALA	0	0.026	0.012	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	239	GLN	0	0.015	0.009	34.368	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	TRP	0	0.008	0.001	38.901	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	GLU	-1	-0.851	-0.946	41.370	0.034	0.034	0.000	0.000	0.000	0.000
206	A	242	ASN	0	-0.019	0.008	40.868	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.016	-0.008	41.046	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	MET	0	0.035	0.025	43.784	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.082	-0.035	46.316	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	246	LEU	0	-0.047	-0.025	43.137	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	247	ALA	0	-0.007	0.004	47.463	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	248	GLY	0	0.027	0.012	49.376	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.900	-0.954	52.522	0.024	0.024	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.831	0.899	55.083	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	251	GLY	0	0.120	0.064	51.322	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	252	LYS	1	0.867	0.931	50.009	-0.033	-0.033	0.000	0.000	0.000	0.000
217	A	253	PRO	0	0.058	0.027	51.604	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	254	ILE	0	-0.042	-0.003	51.324	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	255	ILE	0	0.016	0.003	46.096	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	256	ASP	-1	-0.890	-0.950	48.882	0.021	0.021	0.000	0.000	0.000	0.000
221	A	257	GLN	0	-0.057	-0.028	50.856	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	258	LYS	1	0.809	0.884	47.883	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	259	LEU	0	0.014	0.011	44.536	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	260	ALA	0	-0.020	-0.006	47.678	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	261	MET	0	-0.035	-0.008	50.586	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	262	VAL	0	0.043	0.018	43.827	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	263	LYS	1	0.931	0.977	45.599	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	264	LYS	1	0.814	0.890	47.446	0.001	0.001	0.000	0.000	0.000	0.000
229	A	265	TYR	0	0.016	0.003	44.302	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	266	MET	0	0.004	-0.005	41.086	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	267	LYS	1	0.981	1.001	45.923	0.001	0.001	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.886	-0.935	48.549	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	269	SER	0	-0.047	-0.021	47.652	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	270	TRP	0	-0.032	-0.038	43.483	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	271	GLN	0	-0.071	-0.006	44.884	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	272	VAL	0	0.056	0.037	41.252	0.000	0.000	0.000	0.000	0.000	0.000
237	A	273	ASP	-1	-0.893	-0.949	44.119	0.006	0.006	0.000	0.000	0.000	0.000
238	A	274	LEU	0	0.043	0.007	40.672	0.001	0.001	0.000	0.000	0.000	0.000
239	A	275	ASP	-1	-0.814	-0.904	41.449	0.021	0.021	0.000	0.000	0.000	0.000
240	A	276	LEU	0	-0.012	0.002	41.287	0.003	0.003	0.000	0.000	0.000	0.000
241	A	277	LEU	0	0.039	0.022	36.172	0.001	0.001	0.000	0.000	0.000	0.000
242	A	278	ARG	1	0.822	0.895	37.178	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	279	LYS	1	0.832	0.912	36.837	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	280	VAL	0	-0.010	0.005	35.022	0.003	0.003	0.000	0.000	0.000	0.000
245	A	281	ILE	0	0.046	0.020	31.803	0.001	0.001	0.000	0.000	0.000	0.000
246	A	282	ALA	0	-0.006	0.005	32.045	0.005	0.005	0.000	0.000	0.000	0.000
247	A	283	ARG	1	0.721	0.832	32.575	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	284	ARG	1	0.799	0.892	29.860	0.013	0.013	0.000	0.000	0.000	0.000
249	A	285	THR	0	-0.026	-0.034	27.682	0.006	0.006	0.000	0.000	0.000	0.000
250	A	286	ASN	0	-0.095	-0.066	27.490	0.019	0.019	0.000	0.000	0.000	0.000
251	A	287	GLU	-1	-0.738	-0.832	28.262	0.023	0.023	0.000	0.000	0.000	0.000
252	A	288	ILE	0	-0.011	-0.001	22.158	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	289	SER	0	-0.044	-0.031	22.369	0.001	0.001	0.000	0.000	0.000	0.000
254	A	290	GLU	-1	-0.979	-0.981	23.398	0.043	0.043	0.000	0.000	0.000	0.000
255	A	291	LEU	0	-0.033	-0.004	22.209	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	292	ASP	-1	-0.836	-0.903	20.069	-0.059	-0.059	0.000	0.000	0.000	0.000
257	A	293	LEU	0	-0.049	-0.038	17.058	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	294	ASP	-1	-0.853	-0.907	14.198	0.178	0.178	0.000	0.000	0.000	0.000
259	A	295	HIS	1	0.811	0.881	14.757	0.058	0.058	0.000	0.000	0.000	0.000
260	A	296	ILE	0	-0.026	0.014	14.269	0.035	0.035	0.000	0.000	0.000	0.000
261	A	297	TYR	0	-0.056	-0.057	17.913	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:SER)