FMO DATABASE

FMODB ID: Z62LN

Calculation Name: 5UDF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5UDF

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0D5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	211
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2305496.329782
FMO2-HF: Nuclear repulsion	2225965.227291
FMO2-HF: Total energy	-79531.102491
FMO2-MP2: Total energy	-79765.30261

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:67:ASP)

Summations of interaction energy for fragment #1(A:67:ASP)

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.
-109.115	-101.349	16.816	-11.66	-12.922	0.134

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.815 / q_NPA : -0.921

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	69	GLU	-1	-0.805	-0.919	2.251	30.832	34.149	3.052	-2.856	-3.513	0.027
4	A	70	LEU	0	-0.016	-0.005	1.876	-29.781	-29.782	13.073	-6.207	-6.865	0.078
5	A	71	LYS	1	0.973	0.997	3.852	-44.077	-43.423	0.037	-0.291	-0.399	0.003
6	A	72	ASN	0	-0.008	-0.001	5.982	-9.138	-9.138	0.000	0.000	0.000	0.000
7	A	73	ARG	1	0.943	0.987	2.655	-86.590	-82.794	0.654	-2.306	-2.145	0.026
8	A	74	VAL	0	0.013	0.004	7.416	-4.089	-4.089	0.000	0.000	0.000	0.000
9	A	75	LEU	0	-0.025	-0.022	9.486	-3.023	-3.023	0.000	0.000	0.000	0.000
10	A	76	GLY	0	0.000	-0.002	10.880	-2.277	-2.277	0.000	0.000	0.000	0.000
11	A	77	MET	0	-0.041	-0.019	12.584	-2.184	-2.184	0.000	0.000	0.000	0.000
12	A	78	VAL	0	0.007	0.022	13.772	-1.447	-1.447	0.000	0.000	0.000	0.000
13	A	79	PRO	0	-0.028	-0.020	16.108	-0.070	-0.070	0.000	0.000	0.000	0.000
14	A	80	GLN	0	0.040	0.023	15.563	-1.140	-1.140	0.000	0.000	0.000	0.000
15	A	81	ALA	0	0.094	0.026	19.557	-0.405	-0.405	0.000	0.000	0.000	0.000
16	A	82	THR	0	-0.068	0.004	23.356	0.188	0.188	0.000	0.000	0.000	0.000
17	A	83	VAL	0	0.049	0.036	26.352	-0.241	-0.241	0.000	0.000	0.000	0.000
18	A	84	SER	0	-0.015	-0.019	29.439	0.126	0.126	0.000	0.000	0.000	0.000
19	A	85	SER	0	0.016	0.004	31.756	-0.314	-0.314	0.000	0.000	0.000	0.000
20	A	86	THR	0	-0.033	-0.015	35.348	0.035	0.035	0.000	0.000	0.000	0.000
21	A	87	GLN	0	-0.056	-0.016	37.645	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	88	ILE	0	-0.012	0.015	35.523	0.187	0.187	0.000	0.000	0.000	0.000
23	A	89	LEU	0	0.045	0.026	33.966	-0.204	-0.204	0.000	0.000	0.000	0.000
24	A	90	THR	0	0.027	-0.013	36.598	0.173	0.173	0.000	0.000	0.000	0.000
25	A	91	ASP	-1	-0.943	-0.961	38.815	8.362	8.362	0.000	0.000	0.000	0.000
26	A	92	TRP	0	0.025	0.005	30.994	0.234	0.234	0.000	0.000	0.000	0.000
27	A	93	PRO	0	0.020	-0.004	33.592	0.208	0.208	0.000	0.000	0.000	0.000
28	A	94	GLU	-1	-0.825	-0.890	34.652	8.529	8.529	0.000	0.000	0.000	0.000
29	A	95	LEU	0	0.012	0.009	32.348	0.029	0.029	0.000	0.000	0.000	0.000
30	A	96	VAL	0	-0.012	-0.014	29.245	0.204	0.204	0.000	0.000	0.000	0.000
31	A	97	LYS	1	0.803	0.881	31.253	-8.473	-8.473	0.000	0.000	0.000	0.000
32	A	98	ARG	1	0.854	0.934	33.584	-8.528	-8.528	0.000	0.000	0.000	0.000
33	A	99	VAL	0	-0.007	-0.009	28.377	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	100	GLU	-1	-0.919	-0.968	26.332	12.201	12.201	0.000	0.000	0.000	0.000
35	A	101	ASN	0	-0.032	-0.018	28.333	0.324	0.324	0.000	0.000	0.000	0.000
36	A	102	HIS	0	-0.023	0.002	28.053	-0.470	-0.470	0.000	0.000	0.000	0.000
37	A	103	PRO	0	0.037	0.009	27.687	0.420	0.420	0.000	0.000	0.000	0.000
38	A	104	HIS	1	0.868	0.893	22.335	-13.055	-13.055	0.000	0.000	0.000	0.000
39	A	105	VAL	0	-0.015	0.019	22.575	0.814	0.814	0.000	0.000	0.000	0.000
40	A	106	THR	0	-0.023	-0.027	19.992	0.082	0.082	0.000	0.000	0.000	0.000
41	A	107	GLY	0	-0.015	-0.006	21.665	0.305	0.305	0.000	0.000	0.000	0.000
42	A	108	VAL	0	0.031	0.025	22.635	0.018	0.018	0.000	0.000	0.000	0.000
43	A	109	ALA	0	0.004	0.002	24.026	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	110	PRO	0	-0.012	0.019	25.855	0.020	0.020	0.000	0.000	0.000	0.000
45	A	111	PHE	0	-0.037	-0.015	25.944	0.474	0.474	0.000	0.000	0.000	0.000
46	A	112	THR	0	0.021	-0.004	27.927	-0.449	-0.449	0.000	0.000	0.000	0.000
47	A	113	GLN	0	-0.018	-0.006	24.300	0.246	0.246	0.000	0.000	0.000	0.000
48	A	114	LEU	0	-0.003	0.004	28.502	-0.489	-0.489	0.000	0.000	0.000	0.000
49	A	115	GLN	0	0.058	0.018	28.239	0.701	0.701	0.000	0.000	0.000	0.000
50	A	116	GLY	0	-0.029	-0.020	29.189	-0.481	-0.481	0.000	0.000	0.000	0.000
51	A	117	MET	0	-0.049	-0.017	29.713	0.195	0.195	0.000	0.000	0.000	0.000
52	A	118	LEU	0	0.017	0.014	26.866	-0.259	-0.259	0.000	0.000	0.000	0.000
53	A	119	THR	0	-0.039	-0.039	30.597	-0.132	-0.132	0.000	0.000	0.000	0.000
54	A	120	ALA	0	0.028	-0.009	31.845	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	121	GLN	0	-0.009	-0.003	33.518	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	122	GLY	0	0.018	0.015	35.539	0.016	0.016	0.000	0.000	0.000	0.000
57	A	123	GLN	0	-0.004	0.023	30.031	-0.277	-0.277	0.000	0.000	0.000	0.000
58	A	124	VAL	0	-0.001	-0.011	31.677	-0.140	-0.140	0.000	0.000	0.000	0.000
59	A	125	ALA	0	0.032	0.027	26.233	0.210	0.210	0.000	0.000	0.000	0.000
60	A	126	GLY	0	-0.001	0.008	27.315	-0.294	-0.294	0.000	0.000	0.000	0.000
61	A	127	ILE	0	-0.013	-0.010	24.162	0.417	0.417	0.000	0.000	0.000	0.000
62	A	128	MET	0	-0.012	0.001	23.322	-0.694	-0.694	0.000	0.000	0.000	0.000
63	A	129	VAL	0	-0.002	-0.010	24.158	0.499	0.499	0.000	0.000	0.000	0.000
64	A	130	THR	0	0.002	0.003	24.087	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	131	GLY	0	-0.003	-0.003	26.106	0.113	0.113	0.000	0.000	0.000	0.000
66	A	132	ILE	0	0.022	0.003	23.165	0.126	0.126	0.000	0.000	0.000	0.000
67	A	133	ASP	-1	-0.763	-0.877	26.951	10.506	10.506	0.000	0.000	0.000	0.000
68	A	134	PRO	0	0.033	0.010	24.530	0.398	0.398	0.000	0.000	0.000	0.000
69	A	135	LYS	1	0.804	0.892	24.295	-10.182	-10.182	0.000	0.000	0.000	0.000
70	A	136	TYR	0	0.034	0.011	25.520	0.005	0.005	0.000	0.000	0.000	0.000
71	A	137	GLU	-1	-0.816	-0.918	20.738	15.550	15.550	0.000	0.000	0.000	0.000
72	A	138	LYS	1	0.845	0.912	19.659	-12.893	-12.893	0.000	0.000	0.000	0.000
73	A	139	ASN	0	-0.009	0.005	19.123	1.006	1.006	0.000	0.000	0.000	0.000
74	A	140	VAL	0	-0.057	-0.020	19.100	0.350	0.350	0.000	0.000	0.000	0.000
75	A	141	SER	0	-0.013	0.016	16.614	1.427	1.427	0.000	0.000	0.000	0.000
76	A	142	ILE	0	0.019	0.019	11.322	0.165	0.165	0.000	0.000	0.000	0.000
77	A	143	ILE	0	0.031	0.025	14.222	0.845	0.845	0.000	0.000	0.000	0.000
78	A	144	GLN	0	-0.009	-0.027	16.344	-0.388	-0.388	0.000	0.000	0.000	0.000
79	A	145	ASN	0	-0.076	-0.036	12.496	-1.893	-1.893	0.000	0.000	0.000	0.000
80	A	146	HIS	0	-0.033	-0.015	10.100	3.903	3.903	0.000	0.000	0.000	0.000
81	A	147	ILE	0	-0.014	-0.005	14.612	-0.463	-0.463	0.000	0.000	0.000	0.000
82	A	148	VAL	0	-0.026	-0.010	16.534	0.041	0.041	0.000	0.000	0.000	0.000
83	A	149	ALA	0	-0.008	-0.011	19.110	-0.733	-0.733	0.000	0.000	0.000	0.000
84	A	150	GLY	0	0.008	0.007	22.869	0.106	0.106	0.000	0.000	0.000	0.000
85	A	151	SER	0	0.014	-0.005	23.491	0.325	0.325	0.000	0.000	0.000	0.000
86	A	152	LEU	0	0.060	0.027	20.265	-0.442	-0.442	0.000	0.000	0.000	0.000
87	A	153	ASP	-1	-0.861	-0.933	24.339	12.524	12.524	0.000	0.000	0.000	0.000
88	A	154	SER	0	-0.036	-0.012	27.288	-0.656	-0.656	0.000	0.000	0.000	0.000
89	A	155	LEU	0	-0.080	-0.018	25.656	-0.371	-0.371	0.000	0.000	0.000	0.000
90	A	156	LYS	1	0.878	0.926	29.521	-9.728	-9.728	0.000	0.000	0.000	0.000
91	A	157	LYS	1	0.844	0.900	32.949	-8.404	-8.404	0.000	0.000	0.000	0.000
92	A	158	GLY	0	-0.033	-0.026	35.694	-0.178	-0.178	0.000	0.000	0.000	0.000
93	A	159	GLU	-1	-0.882	-0.930	34.063	8.980	8.980	0.000	0.000	0.000	0.000
94	A	160	PHE	0	-0.044	-0.025	33.915	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	161	GLY	0	0.036	0.025	30.910	0.008	0.008	0.000	0.000	0.000	0.000
96	A	162	ILE	0	-0.047	-0.037	26.683	0.012	0.012	0.000	0.000	0.000	0.000
97	A	163	VAL	0	-0.039	-0.012	21.877	0.032	0.032	0.000	0.000	0.000	0.000
98	A	164	LEU	0	0.021	0.001	22.772	0.035	0.035	0.000	0.000	0.000	0.000
99	A	165	GLY	0	0.088	0.057	18.856	0.417	0.417	0.000	0.000	0.000	0.000
100	A	166	LYS	1	0.874	0.900	17.250	-16.399	-16.399	0.000	0.000	0.000	0.000
101	A	167	ASP	-1	-0.863	-0.931	17.107	17.581	17.581	0.000	0.000	0.000	0.000
102	A	168	MET	0	-0.013	0.006	19.718	-1.112	-1.112	0.000	0.000	0.000	0.000
103	A	169	ALA	0	-0.017	-0.006	22.353	-0.784	-0.784	0.000	0.000	0.000	0.000
104	A	170	ASP	-1	-0.778	-0.853	21.619	13.760	13.760	0.000	0.000	0.000	0.000
105	A	171	SER	0	-0.082	-0.039	23.856	-0.683	-0.683	0.000	0.000	0.000	0.000
106	A	172	LEU	0	-0.033	-0.023	25.609	-0.574	-0.574	0.000	0.000	0.000	0.000
107	A	173	GLY	0	-0.021	-0.003	27.760	-0.411	-0.411	0.000	0.000	0.000	0.000
108	A	174	LEU	0	-0.063	-0.014	27.085	-0.328	-0.328	0.000	0.000	0.000	0.000
109	A	175	ARG	1	0.809	0.864	24.378	-11.888	-11.888	0.000	0.000	0.000	0.000
110	A	176	LEU	0	0.023	0.005	26.296	-0.129	-0.129	0.000	0.000	0.000	0.000
111	A	177	ASN	0	0.012	0.006	28.297	-0.463	-0.463	0.000	0.000	0.000	0.000
112	A	178	ASP	-1	-0.777	-0.860	30.599	9.759	9.759	0.000	0.000	0.000	0.000
113	A	179	SER	0	-0.069	-0.042	31.926	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	180	VAL	0	0.021	0.013	29.474	0.029	0.029	0.000	0.000	0.000	0.000
115	A	181	THR	0	-0.046	-0.014	32.727	-0.216	-0.216	0.000	0.000	0.000	0.000
116	A	182	LEU	0	0.011	0.016	30.250	0.211	0.211	0.000	0.000	0.000	0.000
117	A	183	VAL	0	0.010	-0.010	33.237	-0.413	-0.413	0.000	0.000	0.000	0.000
118	A	184	LEU	0	0.024	0.008	32.514	0.317	0.317	0.000	0.000	0.000	0.000
119	A	185	PRO	0	0.006	-0.001	34.236	-0.332	-0.332	0.000	0.000	0.000	0.000
120	A	186	GLU	-1	-0.810	-0.908	37.312	8.344	8.344	0.000	0.000	0.000	0.000
121	A	187	ALA	0	0.016	0.017	40.124	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	188	THR	0	-0.007	0.005	42.113	-0.175	-0.175	0.000	0.000	0.000	0.000
123	A	189	PRO	0	0.009	0.007	45.845	0.050	0.050	0.000	0.000	0.000	0.000
124	A	190	SER	0	-0.041	-0.018	47.967	-0.104	-0.104	0.000	0.000	0.000	0.000
125	A	191	PRO	0	0.062	0.007	47.966	0.116	0.116	0.000	0.000	0.000	0.000
126	A	192	ALA	0	-0.013	0.005	45.946	0.085	0.085	0.000	0.000	0.000	0.000
127	A	193	GLY	0	0.014	0.022	43.850	0.165	0.165	0.000	0.000	0.000	0.000
128	A	194	VAL	0	-0.041	-0.042	38.998	0.160	0.160	0.000	0.000	0.000	0.000
129	A	195	VAL	0	-0.014	-0.008	42.276	-0.163	-0.163	0.000	0.000	0.000	0.000
130	A	196	PRO	0	-0.033	-0.008	39.256	0.142	0.142	0.000	0.000	0.000	0.000
131	A	197	ARG	1	0.861	0.935	38.814	-8.249	-8.249	0.000	0.000	0.000	0.000
132	A	198	PHE	0	0.001	-0.003	37.466	0.276	0.276	0.000	0.000	0.000	0.000
133	A	199	LYS	1	0.845	0.944	36.482	-8.955	-8.955	0.000	0.000	0.000	0.000
134	A	200	ARG	1	0.917	0.960	35.756	-8.068	-8.068	0.000	0.000	0.000	0.000
135	A	201	PHE	0	0.015	-0.008	31.691	-0.154	-0.154	0.000	0.000	0.000	0.000
136	A	202	LYS	1	0.857	0.927	32.573	-9.386	-9.386	0.000	0.000	0.000	0.000
137	A	203	VAL	0	0.034	0.022	26.290	0.208	0.208	0.000	0.000	0.000	0.000
138	A	204	VAL	0	-0.006	-0.005	27.440	-0.224	-0.224	0.000	0.000	0.000	0.000
139	A	205	GLY	0	0.015	-0.007	24.128	0.135	0.135	0.000	0.000	0.000	0.000
140	A	206	ILE	0	-0.023	-0.001	19.899	-0.257	-0.257	0.000	0.000	0.000	0.000
141	A	207	PHE	0	-0.005	0.013	15.748	0.150	0.150	0.000	0.000	0.000	0.000
142	A	208	SER	0	-0.053	-0.036	14.133	-0.364	-0.364	0.000	0.000	0.000	0.000
143	A	209	VAL	0	-0.043	-0.036	10.762	1.395	1.395	0.000	0.000	0.000	0.000
144	A	210	GLY	0	0.014	-0.011	9.760	4.240	4.240	0.000	0.000	0.000	0.000
145	A	211	ALA	0	0.017	0.015	10.957	-2.008	-2.008	0.000	0.000	0.000	0.000
146	A	212	GLU	-1	-0.932	-0.963	13.048	20.156	20.156	0.000	0.000	0.000	0.000
147	A	213	VAL	0	0.020	0.000	13.167	-1.228	-1.228	0.000	0.000	0.000	0.000
148	A	214	ASP	-1	-0.748	-0.878	14.554	21.103	21.103	0.000	0.000	0.000	0.000
149	A	215	SER	0	-0.018	-0.014	16.766	-1.317	-1.317	0.000	0.000	0.000	0.000
150	A	216	MET	0	0.002	0.010	18.238	-0.943	-0.943	0.000	0.000	0.000	0.000
151	A	217	VAL	0	-0.010	0.011	18.788	-0.760	-0.760	0.000	0.000	0.000	0.000
152	A	218	GLY	0	0.005	-0.001	21.313	0.240	0.240	0.000	0.000	0.000	0.000
153	A	219	TYR	0	-0.011	0.002	19.217	0.043	0.043	0.000	0.000	0.000	0.000
154	A	220	ILE	0	0.031	0.011	24.938	-0.273	-0.273	0.000	0.000	0.000	0.000
155	A	221	ALA	0	0.062	0.037	28.218	0.222	0.222	0.000	0.000	0.000	0.000
156	A	222	LEU	0	0.016	0.006	29.707	-0.196	-0.196	0.000	0.000	0.000	0.000
157	A	223	TYR	0	0.033	0.013	31.254	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	224	ASP	-1	-0.783	-0.870	33.143	9.092	9.092	0.000	0.000	0.000	0.000
159	A	225	ALA	0	0.000	-0.007	31.311	-0.159	-0.159	0.000	0.000	0.000	0.000
160	A	226	SER	0	0.037	0.017	33.439	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	227	THR	0	0.007	-0.012	36.450	-0.325	-0.325	0.000	0.000	0.000	0.000
162	A	228	LEU	0	-0.049	-0.024	33.728	-0.279	-0.279	0.000	0.000	0.000	0.000
163	A	229	LEU	0	-0.029	-0.010	34.880	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	230	ARG	1	0.829	0.922	38.728	-8.036	-8.036	0.000	0.000	0.000	0.000
165	A	231	LEU	0	-0.002	0.010	38.186	-0.170	-0.170	0.000	0.000	0.000	0.000
166	A	232	PRO	0	-0.005	-0.003	40.898	0.032	0.032	0.000	0.000	0.000	0.000
167	A	233	ASP	-1	-0.829	-0.901	38.174	8.559	8.559	0.000	0.000	0.000	0.000
168	A	234	GLY	0	0.038	0.000	36.412	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	235	ALA	0	-0.051	-0.013	31.533	0.197	0.197	0.000	0.000	0.000	0.000
170	A	236	GLN	0	0.083	0.043	30.487	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	237	GLY	0	0.053	0.013	30.673	-0.205	-0.205	0.000	0.000	0.000	0.000
172	A	238	VAL	0	-0.044	-0.012	28.201	0.098	0.098	0.000	0.000	0.000	0.000
173	A	239	ARG	1	0.858	0.927	17.052	-17.088	-17.088	0.000	0.000	0.000	0.000
174	A	240	LEU	0	0.023	-0.004	23.434	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	241	LYS	1	0.838	0.926	16.492	-16.469	-16.469	0.000	0.000	0.000	0.000
176	A	242	LEU	0	0.008	0.003	19.134	-0.736	-0.736	0.000	0.000	0.000	0.000
177	A	243	ASP	-1	-0.856	-0.906	18.059	15.276	15.276	0.000	0.000	0.000	0.000
178	A	244	ASP	-1	-0.855	-0.932	16.806	16.851	16.851	0.000	0.000	0.000	0.000
179	A	245	ILE	0	-0.001	0.001	13.164	-0.482	-0.482	0.000	0.000	0.000	0.000
180	A	246	PHE	0	-0.020	-0.013	13.569	-0.386	-0.386	0.000	0.000	0.000	0.000
181	A	247	ALA	0	-0.002	0.010	18.794	-0.736	-0.736	0.000	0.000	0.000	0.000
182	A	248	ALA	0	-0.007	-0.014	20.557	-0.574	-0.574	0.000	0.000	0.000	0.000
183	A	249	PRO	0	-0.040	-0.026	21.810	-0.459	-0.459	0.000	0.000	0.000	0.000
184	A	250	GLN	0	0.069	0.034	23.637	-0.202	-0.202	0.000	0.000	0.000	0.000
185	A	251	VAL	0	0.013	0.016	24.759	-0.407	-0.407	0.000	0.000	0.000	0.000
186	A	252	ALA	0	0.026	0.013	26.446	-0.384	-0.384	0.000	0.000	0.000	0.000
187	A	253	ASP	-1	-0.869	-0.933	28.281	10.001	10.001	0.000	0.000	0.000	0.000
188	A	254	ASP	-1	-0.953	-0.974	30.276	9.477	9.477	0.000	0.000	0.000	0.000
189	A	255	ILE	0	-0.046	-0.026	28.762	-0.350	-0.350	0.000	0.000	0.000	0.000
190	A	256	VAL	0	-0.016	-0.018	31.987	-0.297	-0.297	0.000	0.000	0.000	0.000
191	A	257	LYS	1	0.852	0.927	32.808	-9.732	-9.732	0.000	0.000	0.000	0.000
192	A	258	ASN	0	-0.085	-0.024	35.755	-0.483	-0.483	0.000	0.000	0.000	0.000
193	A	259	LEU	0	-0.033	-0.008	34.544	-0.113	-0.113	0.000	0.000	0.000	0.000
194	A	260	PRO	0	0.010	0.008	38.583	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	261	SER	0	0.067	0.019	39.353	0.146	0.146	0.000	0.000	0.000	0.000
196	A	262	ASN	0	-0.059	-0.021	38.646	-0.063	-0.063	0.000	0.000	0.000	0.000
197	A	263	PHE	0	0.036	-0.007	34.632	0.208	0.208	0.000	0.000	0.000	0.000
198	A	264	TYR	0	-0.010	-0.001	30.809	-0.177	-0.177	0.000	0.000	0.000	0.000
199	A	265	ALA	0	0.042	0.025	28.959	0.214	0.214	0.000	0.000	0.000	0.000
200	A	266	THR	0	-0.087	-0.053	25.882	0.049	0.049	0.000	0.000	0.000	0.000
201	A	267	ASN	0	0.084	0.040	22.898	0.535	0.535	0.000	0.000	0.000	0.000
202	A	268	TRP	0	-0.019	-0.015	16.688	0.075	0.075	0.000	0.000	0.000	0.000
203	A	269	THR	0	-0.080	-0.044	19.859	0.145	0.145	0.000	0.000	0.000	0.000
204	A	270	TYR	0	-0.046	-0.022	21.412	-0.454	-0.454	0.000	0.000	0.000	0.000
205	A	271	THR	0	0.029	0.003	21.006	0.363	0.363	0.000	0.000	0.000	0.000
206	A	272	HIS	0	-0.042	-0.026	23.185	0.098	0.098	0.000	0.000	0.000	0.000
207	A	273	GLY	0	0.069	0.022	26.730	-0.277	-0.277	0.000	0.000	0.000	0.000
208	A	274	ASN	0	-0.040	-0.011	24.399	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	275	LEU	0	-0.008	0.019	26.559	-0.121	-0.121	0.000	0.000	0.000	0.000
210	A	276	PHE	0	0.020	0.008	30.232	0.021	0.021	0.000	0.000	0.000	0.000
211	A	277	ASN	0	-0.021	0.000	32.109	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)