FMO DATABASE

FMODB ID: 437KN

Calculation Name: 4AXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4AXZ

Chain ID: A

ChEMBL ID:

UniProt ID: O50962

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	218
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2655811.364719
FMO2-HF: Nuclear repulsion	2567040.325646
FMO2-HF: Total energy	-88771.039072
FMO2-MP2: Total energy	-89032.704347

3D Structure Molmil

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:72:ASN)

Summations of interaction energy for fragment #1(A:72:ASN)

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.
-26.75	-20.887	2.757	-3.368	-5.253	-0.031

Interaction energy analysis for fragmet #1(A:72:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.001

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	74	LYS	1	0.975	0.979	3.119	-6.654	-4.950	0.095	-0.657	-1.143	0.001
4	A	75	GLU	-1	-0.843	-0.908	2.259	-25.191	-21.484	2.662	-2.588	-3.781	-0.032
5	A	76	LYS	1	0.832	0.893	3.959	-1.613	-1.161	0.000	-0.123	-0.329	0.000
6	A	77	ILE	0	-0.009	-0.003	5.966	0.405	0.405	0.000	0.000	0.000	0.000
7	A	78	ILE	0	0.021	0.009	7.374	0.014	0.014	0.000	0.000	0.000	0.000
8	A	79	LYS	1	0.879	0.929	5.833	5.703	5.703	0.000	0.000	0.000	0.000
9	A	80	LYS	1	0.978	0.993	9.577	1.030	1.030	0.000	0.000	0.000	0.000
10	A	81	ILE	0	0.018	0.019	11.503	0.136	0.136	0.000	0.000	0.000	0.000
11	A	82	ALA	0	-0.011	-0.003	12.576	0.086	0.086	0.000	0.000	0.000	0.000
12	A	83	GLN	0	-0.071	-0.037	13.768	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	84	GLU	-1	-0.835	-0.919	15.540	-0.148	-0.148	0.000	0.000	0.000	0.000
14	A	85	PHE	0	-0.025	-0.013	17.110	0.052	0.052	0.000	0.000	0.000	0.000
15	A	86	ASP	-1	-0.836	-0.913	18.306	-0.620	-0.620	0.000	0.000	0.000	0.000
16	A	87	GLU	-1	-0.854	-0.925	18.728	-0.510	-0.510	0.000	0.000	0.000	0.000
17	A	88	ASN	0	-0.015	-0.018	21.511	0.055	0.055	0.000	0.000	0.000	0.000
18	A	89	GLU	-1	-0.839	-0.904	23.057	-0.375	-0.375	0.000	0.000	0.000	0.000
19	A	90	LYS	1	0.767	0.872	22.242	0.575	0.575	0.000	0.000	0.000	0.000
20	A	91	LEU	0	-0.039	-0.017	25.104	0.031	0.031	0.000	0.000	0.000	0.000
21	A	92	ILE	0	0.017	0.002	27.469	0.029	0.029	0.000	0.000	0.000	0.000
22	A	93	ASN	0	-0.025	-0.024	28.144	0.042	0.042	0.000	0.000	0.000	0.000
23	A	94	LYS	1	0.738	0.877	30.137	0.206	0.206	0.000	0.000	0.000	0.000
24	A	95	ILE	0	-0.028	-0.013	32.322	0.017	0.017	0.000	0.000	0.000	0.000
25	A	96	GLY	0	0.043	0.032	33.396	0.013	0.013	0.000	0.000	0.000	0.000
26	A	97	PRO	0	0.026	-0.002	34.177	0.013	0.013	0.000	0.000	0.000	0.000
27	A	98	ASN	0	-0.018	-0.001	37.374	0.003	0.003	0.000	0.000	0.000	0.000
28	A	99	ILE	0	0.023	0.010	35.280	0.011	0.011	0.000	0.000	0.000	0.000
29	A	100	GLU	-1	-0.822	-0.879	37.700	-0.142	-0.142	0.000	0.000	0.000	0.000
30	A	101	MET	0	0.023	0.011	40.107	0.007	0.007	0.000	0.000	0.000	0.000
31	A	102	PHE	0	-0.013	-0.012	41.048	0.008	0.008	0.000	0.000	0.000	0.000
32	A	103	ALA	0	0.044	0.020	41.909	0.008	0.008	0.000	0.000	0.000	0.000
33	A	104	GLN	0	-0.007	0.001	43.915	0.003	0.003	0.000	0.000	0.000	0.000
34	A	105	THR	0	-0.025	-0.013	46.125	0.005	0.005	0.000	0.000	0.000	0.000
35	A	106	ILE	0	-0.006	-0.005	44.991	0.005	0.005	0.000	0.000	0.000	0.000
36	A	107	ASN	0	-0.037	-0.016	47.461	0.004	0.004	0.000	0.000	0.000	0.000
37	A	108	THR	0	0.015	-0.008	49.334	0.004	0.004	0.000	0.000	0.000	0.000
38	A	109	ASP	-1	-0.750	-0.856	51.890	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	110	ILE	0	-0.104	-0.047	49.830	0.004	0.004	0.000	0.000	0.000	0.000
40	A	111	GLN	0	-0.066	-0.031	52.164	0.005	0.005	0.000	0.000	0.000	0.000
41	A	112	LYS	1	0.806	0.923	55.545	0.060	0.060	0.000	0.000	0.000	0.000
42	A	113	ILE	0	-0.007	-0.003	58.528	0.003	0.003	0.000	0.000	0.000	0.000
43	A	114	GLU	-1	-0.766	-0.829	61.819	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	115	PRO	0	0.010	0.022	63.108	0.001	0.001	0.000	0.000	0.000	0.000
45	A	116	ASN	0	0.022	-0.013	66.605	0.000	0.000	0.000	0.000	0.000	0.000
46	A	117	ASP	-1	-0.846	-0.928	68.429	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	118	GLN	0	-0.079	-0.047	65.361	0.002	0.002	0.000	0.000	0.000	0.000
48	A	119	PHE	0	0.046	0.022	61.619	0.000	0.000	0.000	0.000	0.000	0.000
49	A	120	GLY	0	0.020	0.002	66.204	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	121	ILE	0	-0.012	0.000	62.561	0.002	0.002	0.000	0.000	0.000	0.000
51	A	122	ASN	0	0.026	0.025	66.682	0.002	0.002	0.000	0.000	0.000	0.000
52	A	123	LYS	1	0.923	0.933	69.486	0.011	0.011	0.000	0.000	0.000	0.000
53	A	124	THR	0	-0.105	-0.066	72.300	0.001	0.001	0.000	0.000	0.000	0.000
54	A	125	LEU	0	-0.042	-0.008	71.445	0.000	0.000	0.000	0.000	0.000	0.000
55	A	126	PHE	0	-0.003	0.003	67.514	0.000	0.000	0.000	0.000	0.000	0.000
56	A	127	THR	0	-0.009	-0.008	71.061	0.000	0.000	0.000	0.000	0.000	0.000
57	A	128	GLU	-1	-0.772	-0.881	70.516	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	129	LYS	1	0.812	0.886	70.005	0.006	0.006	0.000	0.000	0.000	0.000
59	A	130	LYS	1	0.808	0.919	70.732	0.009	0.009	0.000	0.000	0.000	0.000
60	A	131	ASP	-1	-0.739	-0.879	64.164	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	132	ASN	0	-0.020	0.001	62.866	0.000	0.000	0.000	0.000	0.000	0.000
62	A	133	ASN	0	-0.029	-0.019	59.703	0.000	0.000	0.000	0.000	0.000	0.000
63	A	134	ILE	0	0.010	0.014	62.006	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	135	ASP	-1	-0.779	-0.893	65.054	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	136	PHE	0	-0.084	-0.036	59.787	0.000	0.000	0.000	0.000	0.000	0.000
66	A	137	MET	0	0.012	0.029	60.095	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	138	LEU	0	-0.052	-0.014	62.541	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	139	LYS	1	0.837	0.912	62.539	0.007	0.007	0.000	0.000	0.000	0.000
69	A	140	ASP	-1	-0.790	-0.877	58.327	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	141	ASN	0	0.077	0.025	60.011	0.000	0.000	0.000	0.000	0.000	0.000
71	A	142	ARG	1	0.840	0.915	54.769	0.016	0.016	0.000	0.000	0.000	0.000
72	A	143	LEU	0	-0.001	0.009	54.896	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	144	ARG	1	0.800	0.866	56.888	0.022	0.022	0.000	0.000	0.000	0.000
74	A	145	ARG	1	0.801	0.859	50.660	0.044	0.044	0.000	0.000	0.000	0.000
75	A	146	LEU	0	-0.022	-0.002	50.515	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	147	PHE	0	0.018	0.001	53.740	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	148	TYR	0	-0.020	-0.022	56.163	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	149	SER	0	0.029	-0.025	51.435	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	150	SER	0	-0.077	-0.030	51.605	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	151	LEU	0	-0.029	-0.018	52.633	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	152	ASN	0	-0.027	-0.015	50.811	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	153	TYR	0	-0.004	0.002	53.132	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	154	ASP	-1	-0.815	-0.904	56.191	-0.057	-0.057	0.000	0.000	0.000	0.000
84	A	155	GLU	-1	-0.863	-0.953	58.468	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	156	ASN	0	-0.036	-0.009	61.692	0.005	0.005	0.000	0.000	0.000	0.000
86	A	157	LYS	1	0.816	0.893	56.453	0.062	0.062	0.000	0.000	0.000	0.000
87	A	158	ILE	0	-0.014	0.011	58.188	0.003	0.003	0.000	0.000	0.000	0.000
88	A	159	LYS	1	0.942	0.996	62.046	0.035	0.035	0.000	0.000	0.000	0.000
89	A	160	LYS	1	0.787	0.888	65.106	0.045	0.045	0.000	0.000	0.000	0.000
90	A	161	LEU	0	0.034	0.013	60.649	0.002	0.002	0.000	0.000	0.000	0.000
91	A	162	ALA	0	0.007	0.007	64.700	0.002	0.002	0.000	0.000	0.000	0.000
92	A	163	THR	0	-0.038	-0.051	66.418	0.002	0.002	0.000	0.000	0.000	0.000
93	A	164	ILE	0	-0.007	0.013	66.565	0.001	0.001	0.000	0.000	0.000	0.000
94	A	165	LEU	0	0.019	0.002	63.355	0.002	0.002	0.000	0.000	0.000	0.000
95	A	166	ALA	0	-0.005	0.011	68.063	0.002	0.002	0.000	0.000	0.000	0.000
96	A	167	GLN	0	-0.039	-0.005	71.139	0.001	0.001	0.000	0.000	0.000	0.000
97	A	168	THR	0	-0.048	-0.024	68.572	0.001	0.001	0.000	0.000	0.000	0.000
98	A	169	SER	0	-0.023	-0.028	72.018	0.001	0.001	0.000	0.000	0.000	0.000
99	A	170	SER	0	0.015	-0.021	72.553	0.000	0.000	0.000	0.000	0.000	0.000
100	A	171	SER	0	-0.044	-0.034	74.702	0.000	0.000	0.000	0.000	0.000	0.000
101	A	172	ASN	0	0.025	0.009	71.671	0.000	0.000	0.000	0.000	0.000	0.000
102	A	173	ASP	-1	-0.748	-0.869	72.589	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	174	TYR	0	-0.039	-0.032	64.017	0.000	0.000	0.000	0.000	0.000	0.000
104	A	175	HIS	0	0.065	0.070	67.984	0.000	0.000	0.000	0.000	0.000	0.000
105	A	176	TYR	0	0.001	-0.010	67.863	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	177	THR	0	0.027	0.013	64.077	0.000	0.000	0.000	0.000	0.000	0.000
107	A	178	LEU	0	0.005	0.012	62.797	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	179	ILE	0	-0.014	-0.008	62.973	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	180	GLY	0	0.012	0.006	62.682	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	181	LEU	0	0.011	-0.002	58.782	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	182	ILE	0	0.001	0.016	58.207	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	183	PHE	0	0.004	-0.021	58.112	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	184	TRP	0	0.058	0.014	53.308	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	185	THR	0	-0.045	-0.032	53.426	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	186	GLY	0	0.058	0.018	52.966	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	187	PHE	0	-0.004	-0.017	52.805	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	188	LYS	1	0.802	0.886	50.790	0.012	0.012	0.000	0.000	0.000	0.000
118	A	189	ILE	0	-0.001	0.007	48.006	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	190	GLN	0	-0.023	-0.015	47.631	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	191	GLU	-1	-0.813	-0.887	47.773	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	192	ALA	0	0.021	0.020	44.573	0.000	0.000	0.000	0.000	0.000	0.000
122	A	193	PHE	0	-0.014	-0.012	43.459	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	194	GLU	-1	-0.694	-0.821	43.132	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	195	SER	0	-0.021	-0.007	42.831	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	196	ALA	0	0.018	0.005	39.185	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	197	VAL	0	-0.042	-0.022	38.658	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	198	ASN	0	-0.079	-0.050	39.438	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	199	ILE	0	0.010	0.026	35.569	0.000	0.000	0.000	0.000	0.000	0.000
129	A	200	LEU	0	-0.011	0.008	33.431	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	201	THR	0	0.033	0.015	35.054	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.884	0.904	33.438	0.144	0.144	0.000	0.000	0.000	0.000
132	A	203	ASP	-1	-0.875	-0.932	31.071	-0.146	-0.146	0.000	0.000	0.000	0.000
133	A	204	GLU	-1	-0.774	-0.865	30.003	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	205	GLN	0	-0.051	-0.034	29.573	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	206	LYS	1	0.867	0.920	27.040	0.142	0.142	0.000	0.000	0.000	0.000
136	A	207	ARG	1	0.798	0.881	25.540	0.005	0.005	0.000	0.000	0.000	0.000
137	A	208	LEU	0	-0.036	-0.024	24.939	0.000	0.000	0.000	0.000	0.000	0.000
138	A	209	ILE	0	-0.009	-0.007	22.491	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	210	PHE	0	-0.006	-0.006	20.213	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	211	ASN	0	-0.073	-0.040	20.242	0.025	0.025	0.000	0.000	0.000	0.000
141	A	212	PHE	0	-0.013	0.011	21.888	0.050	0.050	0.000	0.000	0.000	0.000
142	A	213	ARG	1	0.929	0.969	20.029	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	214	THR	0	0.066	0.005	20.614	0.018	0.018	0.000	0.000	0.000	0.000
144	A	215	LYS	1	0.783	0.884	22.436	0.051	0.051	0.000	0.000	0.000	0.000
145	A	216	THR	0	-0.010	-0.029	24.693	0.018	0.018	0.000	0.000	0.000	0.000
146	A	217	VAL	0	0.016	0.033	24.476	0.013	0.013	0.000	0.000	0.000	0.000
147	A	218	LYS	1	0.864	0.923	26.564	0.169	0.169	0.000	0.000	0.000	0.000
148	A	219	GLU	-1	-0.829	-0.886	28.457	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	220	ILE	0	0.043	0.031	29.273	0.009	0.009	0.000	0.000	0.000	0.000
150	A	221	GLN	0	0.007	-0.009	30.382	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	222	GLU	-1	-0.823	-0.908	31.319	-0.146	-0.146	0.000	0.000	0.000	0.000
152	A	223	ASN	0	-0.078	-0.042	34.186	0.015	0.015	0.000	0.000	0.000	0.000
153	A	224	PHE	0	0.069	0.027	35.654	0.005	0.005	0.000	0.000	0.000	0.000
154	A	225	GLU	-1	-0.743	-0.868	34.499	-0.162	-0.162	0.000	0.000	0.000	0.000
155	A	226	LYS	1	0.880	0.941	35.877	0.091	0.091	0.000	0.000	0.000	0.000
156	A	227	LEU	0	0.017	0.021	40.167	0.004	0.004	0.000	0.000	0.000	0.000
157	A	228	MET	0	-0.019	0.001	39.874	0.001	0.001	0.000	0.000	0.000	0.000
158	A	229	GLN	0	-0.012	0.000	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.792	-0.871	44.344	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	231	ARG	1	0.840	0.904	46.104	0.072	0.072	0.000	0.000	0.000	0.000
161	A	232	ASN	0	-0.015	-0.015	45.289	0.004	0.004	0.000	0.000	0.000	0.000
162	A	233	SER	0	-0.051	-0.029	47.763	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	234	TRP	0	0.036	0.015	50.293	0.004	0.004	0.000	0.000	0.000	0.000
164	A	235	ILE	0	-0.005	0.004	50.807	0.002	0.002	0.000	0.000	0.000	0.000
165	A	236	LYS	1	0.886	0.941	49.771	0.076	0.076	0.000	0.000	0.000	0.000
166	A	237	ILE	0	0.018	0.034	53.407	0.001	0.001	0.000	0.000	0.000	0.000
167	A	238	VAL	0	0.023	0.016	56.644	0.002	0.002	0.000	0.000	0.000	0.000
168	A	239	ASP	-1	-0.814	-0.895	56.807	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	240	ASN	0	-0.083	-0.047	57.358	0.001	0.001	0.000	0.000	0.000	0.000
170	A	241	ILE	0	0.015	0.014	60.198	0.002	0.002	0.000	0.000	0.000	0.000
171	A	242	ILE	0	-0.042	-0.024	61.491	0.002	0.002	0.000	0.000	0.000	0.000
172	A	243	GLY	0	0.045	0.017	63.074	0.001	0.001	0.000	0.000	0.000	0.000
173	A	244	GLU	-1	-0.807	-0.852	64.028	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	245	TYR	0	0.037	0.009	66.807	0.000	0.000	0.000	0.000	0.000	0.000
175	A	246	ASP	-1	-0.812	-0.892	66.674	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	247	LYS	1	0.827	0.896	64.153	0.041	0.041	0.000	0.000	0.000	0.000
177	A	248	ASN	0	-0.010	0.002	69.538	0.002	0.002	0.000	0.000	0.000	0.000
178	A	249	THR	0	0.013	-0.019	67.712	0.001	0.001	0.000	0.000	0.000	0.000
179	A	250	GLY	0	0.023	0.008	70.956	0.001	0.001	0.000	0.000	0.000	0.000
180	A	251	GLY	0	-0.003	0.004	73.895	0.001	0.001	0.000	0.000	0.000	0.000
181	A	252	CYS	0	-0.088	-0.031	71.431	0.000	0.000	0.000	0.000	0.000	0.000
182	A	253	LYS	1	0.846	0.917	71.959	0.035	0.035	0.000	0.000	0.000	0.000
183	A	254	ALA	0	-0.043	-0.014	75.103	0.000	0.000	0.000	0.000	0.000	0.000
184	A	255	ASP	-1	-0.842	-0.907	76.768	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	256	GLY	0	0.105	0.043	74.423	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	257	LYS	1	0.857	0.918	73.477	0.012	0.012	0.000	0.000	0.000	0.000
187	A	258	ILE	0	-0.030	-0.002	73.320	0.000	0.000	0.000	0.000	0.000	0.000
188	A	259	LEU	0	-0.020	-0.012	69.412	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	260	GLY	0	0.021	0.009	69.375	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	261	GLU	-1	-0.803	-0.872	68.446	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	262	VAL	0	-0.033	-0.011	67.516	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	263	ILE	0	-0.001	-0.006	63.932	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	264	ARG	1	0.761	0.852	63.800	0.013	0.013	0.000	0.000	0.000	0.000
194	A	265	VAL	0	-0.009	-0.011	63.609	0.000	0.000	0.000	0.000	0.000	0.000
195	A	266	GLY	0	-0.003	0.014	63.265	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	267	TYR	0	-0.033	-0.062	58.749	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	268	GLU	-1	-0.816	-0.887	59.113	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	269	HIS	1	0.746	0.845	57.371	0.028	0.028	0.000	0.000	0.000	0.000
199	A	270	GLU	-1	-0.828	-0.897	54.324	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	271	LEU	0	-0.086	-0.027	54.176	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	272	ASP	-1	-0.778	-0.884	49.420	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	273	SER	0	0.014	0.011	49.950	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	274	ASN	0	-0.044	-0.029	48.575	0.002	0.002	0.000	0.000	0.000	0.000
204	A	275	LYS	1	0.822	0.900	44.708	0.039	0.039	0.000	0.000	0.000	0.000
205	A	276	SER	0	0.003	-0.017	44.127	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	277	MET	0	0.000	0.002	43.801	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	278	GLN	0	-0.011	0.002	39.735	0.006	0.006	0.000	0.000	0.000	0.000
208	A	279	ILE	0	-0.042	-0.028	39.209	0.001	0.001	0.000	0.000	0.000	0.000
209	A	280	LEU	0	-0.006	0.015	38.948	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	281	ASN	0	0.027	0.010	38.726	0.003	0.003	0.000	0.000	0.000	0.000
211	A	282	ASN	0	-0.045	-0.011	36.155	0.015	0.015	0.000	0.000	0.000	0.000
212	A	283	ILE	0	-0.036	-0.006	34.548	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	284	GLU	-1	-0.854	-0.949	34.054	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	285	THR	0	-0.104	-0.073	34.562	0.010	0.010	0.000	0.000	0.000	0.000
215	A	286	PRO	0	-0.013	0.003	29.651	0.016	0.016	0.000	0.000	0.000	0.000
216	A	287	LEU	0	0.064	0.040	29.886	0.008	0.008	0.000	0.000	0.000	0.000
217	A	288	LYS	1	0.937	0.995	31.204	-0.054	-0.054	0.000	0.000	0.000	0.000
218	A	289	THR	0	-0.104	-0.054	26.130	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:ASN)