FMO DATABASE

FMODB ID: 8591Y

Calculation Name: 2YMO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YMO

Chain ID: A

ChEMBL ID:

UniProt ID: C6KSX0

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2657285.486071
FMO2-HF: Nuclear repulsion	2563551.023406
FMO2-HF: Total energy	-93734.462665
FMO2-MP2: Total energy	-94000.044678

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:29:LEU)

Summations of interaction energy for fragment #1(A:29:LEU)

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.
-12.614	-6.956	11.484	-4.572	-12.568	-0.03

Interaction energy analysis for fragmet #1(A:29:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.002

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	31	CYS	0	-0.072	-0.004	3.751	0.567	2.462	-0.042	-0.765	-1.087	0.003
4	A	32	ASP	-1	-0.757	-0.889	6.521	0.605	0.605	0.000	0.000	0.000	0.000
5	A	33	PHE	0	-0.001	-0.016	9.583	0.077	0.077	0.000	0.000	0.000	0.000
6	A	34	ASN	0	-0.015	0.006	12.617	-0.125	-0.125	0.000	0.000	0.000	0.000
7	A	35	ASP	-1	-0.904	-0.962	13.156	0.568	0.568	0.000	0.000	0.000	0.000
8	A	36	VAL	0	-0.063	-0.023	8.835	0.026	0.026	0.000	0.000	0.000	0.000
9	A	37	TYR	0	-0.072	-0.045	7.395	-0.413	-0.413	0.000	0.000	0.000	0.000
10	A	38	LYS	1	0.928	0.972	12.718	-0.732	-0.732	0.000	0.000	0.000	0.000
11	A	39	LEU	0	0.036	0.007	15.143	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	40	GLU	-1	-0.952	-0.960	18.122	0.393	0.393	0.000	0.000	0.000	0.000
13	A	41	PHE	0	-0.064	-0.050	21.300	0.004	0.004	0.000	0.000	0.000	0.000
14	A	42	HIS	0	0.034	0.027	21.806	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	43	PRO	0	-0.025	-0.031	26.432	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	44	ASN	0	-0.041	-0.026	30.206	0.006	0.006	0.000	0.000	0.000	0.000
17	A	45	GLN	0	0.024	0.009	24.211	0.013	0.013	0.000	0.000	0.000	0.000
18	A	46	GLN	0	0.033	0.020	29.184	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	47	THR	0	-0.013	-0.004	26.241	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	48	SER	0	-0.006	0.013	22.670	0.011	0.011	0.000	0.000	0.000	0.000
21	A	49	VAL	0	0.012	0.007	19.053	0.006	0.006	0.000	0.000	0.000	0.000
22	A	50	THR	0	-0.002	-0.004	17.055	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	51	LYS	1	0.883	0.950	13.568	-0.731	-0.731	0.000	0.000	0.000	0.000
24	A	52	LEU	0	0.032	0.011	12.317	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	54	ASN	0	0.035	0.010	7.546	-0.242	-0.242	0.000	0.000	0.000	0.000
26	A	55	LEU	0	-0.010	-0.009	2.153	-0.944	-0.225	3.406	-1.289	-2.836	-0.003
27	A	56	THR	0	0.016	-0.003	3.419	-0.341	0.066	0.017	-0.104	-0.319	0.000
28	A	57	PRO	0	-0.017	0.011	2.156	-2.176	-1.290	2.675	-1.095	-2.467	-0.001
29	A	58	ASN	0	-0.011	-0.013	2.997	2.610	1.300	0.164	1.373	-0.227	0.000
30	A	59	VAL	0	0.029	-0.005	6.152	-0.156	-0.156	0.000	0.000	0.000	0.000
31	A	60	LEU	0	-0.060	-0.033	8.588	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.827	-0.904	2.277	-10.949	-9.266	2.453	-1.527	-2.609	-0.024
33	A	62	LYS	1	0.875	0.946	5.016	1.463	1.463	0.000	0.000	0.000	0.000
34	A	63	VAL	0	0.037	0.028	2.124	-3.018	-1.920	2.804	-1.158	-2.744	-0.005
35	A	64	THR	0	-0.059	-0.031	3.510	0.408	0.736	0.008	0.002	-0.337	0.000
36	A	65	ILE	0	0.004	-0.004	5.787	0.529	0.481	-0.001	-0.009	0.058	0.000
37	A	66	LYS	1	0.933	0.974	8.400	-0.892	-0.892	0.000	0.000	0.000	0.000
38	A	67	CYS	0	-0.083	-0.012	11.096	0.090	0.090	0.000	0.000	0.000	0.000
39	A	68	GLY	0	0.061	0.033	14.135	-0.074	-0.074	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.059	-0.061	16.835	0.003	0.003	0.000	0.000	0.000	0.000
41	A	70	ASP	-1	-0.832	-0.912	19.427	0.195	0.195	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.880	0.941	22.219	-0.246	-0.246	0.000	0.000	0.000	0.000
43	A	72	LEU	0	-0.025	0.008	17.807	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	73	ASN	0	0.026	0.015	20.685	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	74	TYR	0	-0.028	-0.024	16.485	0.014	0.014	0.000	0.000	0.000	0.000
46	A	75	ASN	0	0.038	0.026	19.218	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	76	LEU	0	0.011	-0.004	12.620	0.046	0.046	0.000	0.000	0.000	0.000
48	A	77	TYR	0	-0.054	0.004	16.657	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	78	PRO	0	0.111	0.032	15.380	0.036	0.036	0.000	0.000	0.000	0.000
50	A	79	PRO	0	0.026	-0.003	16.212	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	80	THR	0	0.032	0.009	14.301	0.011	0.011	0.000	0.000	0.000	0.000
52	A	81	CYS	0	-0.190	-0.072	10.939	-0.089	-0.089	0.000	0.000	0.000	0.000
53	A	82	PHE	0	0.025	0.019	9.511	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	83	GLU	-1	-0.968	-0.978	12.239	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	117	ILE	0	-0.022	-0.021	15.370	0.017	0.017	0.000	0.000	0.000	0.000
56	A	118	ASN	0	-0.015	0.005	15.310	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	119	GLU	-1	-0.882	-0.958	10.830	0.191	0.191	0.000	0.000	0.000	0.000
58	A	120	VAL	0	0.001	0.019	10.018	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	121	SER	0	0.010	-0.018	7.884	-0.130	-0.130	0.000	0.000	0.000	0.000
60	A	122	PHE	0	0.022	0.028	7.237	0.081	0.081	0.000	0.000	0.000	0.000
61	A	123	ARG	1	0.886	0.923	6.971	0.985	0.985	0.000	0.000	0.000	0.000
62	A	124	ILE	0	0.008	0.038	4.979	0.241	0.241	0.000	0.000	0.000	0.000
63	A	125	PRO	0	0.086	0.041	8.678	-0.125	-0.125	0.000	0.000	0.000	0.000
64	A	126	PRO	0	0.014	-0.019	11.621	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	127	ASN	0	-0.052	-0.022	11.952	0.120	0.120	0.000	0.000	0.000	0.000
66	A	128	MET	0	0.013	-0.007	15.350	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	129	MET	0	-0.020	0.009	17.222	0.019	0.019	0.000	0.000	0.000	0.000
68	A	130	PRO	0	0.006	0.015	15.693	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	131	GLU	-1	-0.898	-0.939	13.880	-0.255	-0.255	0.000	0.000	0.000	0.000
70	A	132	LYS	1	0.901	0.934	14.395	0.054	0.054	0.000	0.000	0.000	0.000
71	A	133	PRO	0	0.005	0.003	11.178	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	134	ILE	0	0.033	0.038	10.674	0.024	0.024	0.000	0.000	0.000	0.000
73	A	135	TYR	0	-0.045	-0.032	10.705	0.025	0.025	0.000	0.000	0.000	0.000
74	A	137	PHE	0	0.007	-0.006	13.223	0.096	0.096	0.000	0.000	0.000	0.000
75	A	139	GLU	-1	-0.857	-0.944	15.480	0.227	0.227	0.000	0.000	0.000	0.000
76	A	140	ASN	0	0.005	-0.007	19.080	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	141	LYS	1	0.994	0.991	21.306	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	142	LYS	1	0.977	1.008	25.012	-0.214	-0.214	0.000	0.000	0.000	0.000
79	A	158	ASP	-1	-0.950	-0.965	29.139	0.124	0.124	0.000	0.000	0.000	0.000
80	A	159	ILE	0	-0.060	-0.025	25.895	0.007	0.007	0.000	0.000	0.000	0.000
81	A	160	ILE	0	-0.037	-0.034	20.417	0.003	0.003	0.000	0.000	0.000	0.000
82	A	161	ASN	0	-0.010	0.015	19.709	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	162	ARG	1	0.902	0.941	17.777	-0.256	-0.256	0.000	0.000	0.000	0.000
84	A	163	GLY	0	0.041	0.019	13.581	0.046	0.046	0.000	0.000	0.000	0.000
85	A	164	ILE	0	-0.055	-0.027	12.989	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	165	VAL	0	0.012	-0.008	7.466	0.153	0.153	0.000	0.000	0.000	0.000
87	A	166	GLU	-1	-0.862	-0.933	8.796	0.088	0.088	0.000	0.000	0.000	0.000
88	A	167	ILE	0	-0.018	-0.011	5.493	0.131	0.131	0.000	0.000	0.000	0.000
89	A	168	ILE	0	0.020	0.006	7.092	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	169	ILE	0	-0.001	-0.005	7.265	-0.213	-0.213	0.000	0.000	0.000	0.000
91	A	170	PRO	0	-0.037	0.006	7.125	0.095	0.095	0.000	0.000	0.000	0.000
92	A	171	SER	0	0.011	0.005	9.700	0.036	0.036	0.000	0.000	0.000	0.000
93	A	172	LEU	0	-0.034	-0.038	12.858	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	173	ASN	0	0.003	-0.009	15.090	0.067	0.067	0.000	0.000	0.000	0.000
95	A	174	GLU	-1	-0.978	-0.979	17.998	-0.308	-0.308	0.000	0.000	0.000	0.000
96	A	175	LYS	1	0.908	0.956	18.561	0.234	0.234	0.000	0.000	0.000	0.000
97	A	176	VAL	0	-0.001	0.011	16.528	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	177	LYS	1	0.878	0.928	19.165	0.381	0.381	0.000	0.000	0.000	0.000
99	A	178	GLY	0	0.003	-0.011	21.378	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	179	CYS	0	-0.144	-0.035	23.734	0.017	0.017	0.000	0.000	0.000	0.000
101	A	180	ASP	-1	-0.693	-0.823	24.421	-0.275	-0.275	0.000	0.000	0.000	0.000
102	A	181	PHE	0	-0.045	-0.043	25.805	0.018	0.018	0.000	0.000	0.000	0.000
103	A	182	THR	0	-0.081	-0.058	26.310	0.015	0.015	0.000	0.000	0.000	0.000
104	A	183	THR	0	-0.023	-0.012	27.600	0.008	0.008	0.000	0.000	0.000	0.000
105	A	184	SER	0	0.007	0.005	28.880	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	185	GLU	-1	-0.958	-0.975	28.658	-0.162	-0.162	0.000	0.000	0.000	0.000
107	A	186	SER	0	-0.014	0.009	23.399	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	187	THR	0	0.009	-0.010	20.234	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	188	ILE	0	-0.012	0.012	17.675	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	189	PHE	0	-0.006	-0.010	19.524	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	190	SER	0	-0.021	-0.021	22.244	0.018	0.018	0.000	0.000	0.000	0.000
112	A	191	LYS	1	0.866	0.935	24.603	0.236	0.236	0.000	0.000	0.000	0.000
113	A	192	GLY	0	0.038	0.025	26.696	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	193	TYR	0	-0.014	-0.010	28.866	0.013	0.013	0.000	0.000	0.000	0.000
115	A	194	SER	0	-0.013	-0.006	31.590	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	195	ILE	0	0.074	0.012	33.974	0.000	0.000	0.000	0.000	0.000	0.000
117	A	196	ASN	0	0.020	-0.005	35.596	0.001	0.001	0.000	0.000	0.000	0.000
118	A	197	GLU	-1	-0.885	-0.938	35.115	-0.145	-0.145	0.000	0.000	0.000	0.000
119	A	198	ILE	0	0.041	0.022	32.732	0.003	0.003	0.000	0.000	0.000	0.000
120	A	199	SER	0	-0.004	0.020	36.328	0.004	0.004	0.000	0.000	0.000	0.000
121	A	200	ASN	0	0.032	-0.010	39.501	0.000	0.000	0.000	0.000	0.000	0.000
122	A	201	LYS	1	0.780	0.911	39.389	0.123	0.123	0.000	0.000	0.000	0.000
123	A	202	SER	0	-0.017	-0.006	44.112	0.003	0.003	0.000	0.000	0.000	0.000
124	A	203	SER	0	0.069	0.005	47.044	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	204	ASN	0	-0.001	0.003	48.552	0.001	0.001	0.000	0.000	0.000	0.000
126	A	205	ASN	0	0.008	0.033	43.616	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	206	GLN	0	0.065	0.020	43.250	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	207	GLN	0	-0.056	-0.027	41.453	0.001	0.001	0.000	0.000	0.000	0.000
129	A	208	ASP	-1	-0.865	-0.928	36.386	-0.137	-0.137	0.000	0.000	0.000	0.000
130	A	209	ILE	0	-0.061	-0.020	33.536	0.003	0.003	0.000	0.000	0.000	0.000
131	A	210	VAL	0	0.022	0.015	33.148	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	212	THR	0	0.023	0.004	29.407	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	213	VAL	0	0.000	0.012	23.486	0.004	0.004	0.000	0.000	0.000	0.000
134	A	214	LYS	1	0.902	0.955	26.809	0.234	0.234	0.000	0.000	0.000	0.000
135	A	215	ALA	0	-0.010	-0.008	21.580	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	216	HIS	1	0.887	0.941	20.894	0.371	0.371	0.000	0.000	0.000	0.000
137	A	217	ALA	0	0.039	0.008	19.291	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	218	ASN	0	-0.001	-0.024	14.693	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	219	ASP	-1	-0.815	-0.875	15.418	-0.452	-0.452	0.000	0.000	0.000	0.000
140	A	220	LEU	0	-0.037	-0.010	12.914	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	221	ILE	0	-0.020	-0.022	16.036	0.067	0.067	0.000	0.000	0.000	0.000
142	A	222	GLY	0	0.038	-0.007	17.884	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	223	PHE	0	-0.039	-0.025	20.015	0.033	0.033	0.000	0.000	0.000	0.000
144	A	224	LYS	1	0.998	1.012	21.886	0.260	0.260	0.000	0.000	0.000	0.000
145	A	225	CYS	0	-0.061	0.009	23.823	0.011	0.011	0.000	0.000	0.000	0.000
146	A	226	PRO	0	0.073	0.030	26.630	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	227	SER	0	0.033	0.012	27.227	0.002	0.002	0.000	0.000	0.000	0.000
148	A	228	ASN	0	-0.047	-0.034	28.428	0.006	0.006	0.000	0.000	0.000	0.000
149	A	229	TYR	0	-0.014	-0.003	30.266	0.010	0.010	0.000	0.000	0.000	0.000
150	A	230	SER	0	0.038	0.033	29.829	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	231	VAL	0	0.005	-0.011	25.424	0.001	0.001	0.000	0.000	0.000	0.000
152	A	232	GLU	-1	-0.971	-0.954	28.626	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	233	PRO	0	0.027	-0.015	26.918	0.000	0.000	0.000	0.000	0.000	0.000
154	A	234	HIS	0	0.046	0.009	24.864	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	235	ASP	-1	-0.877	-0.942	22.423	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	236	CYS	0	0.001	0.027	22.773	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	237	PHE	0	-0.005	-0.023	18.721	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	238	VAL	0	-0.011	0.015	19.003	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	239	SER	0	-0.032	-0.024	21.217	0.025	0.025	0.000	0.000	0.000	0.000
160	A	240	ALA	0	0.011	0.000	24.661	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	241	PHE	0	0.002	0.002	26.716	0.013	0.013	0.000	0.000	0.000	0.000
162	A	242	ASN	0	-0.029	-0.041	29.905	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	243	LEU	0	0.000	-0.013	31.926	0.007	0.007	0.000	0.000	0.000	0.000
164	A	244	SER	0	-0.022	-0.005	33.968	0.009	0.009	0.000	0.000	0.000	0.000
165	A	245	GLY	0	0.017	0.015	34.964	0.005	0.005	0.000	0.000	0.000	0.000
166	A	246	LYS	1	0.969	0.989	32.932	0.141	0.141	0.000	0.000	0.000	0.000
167	A	247	ASN	0	0.034	0.019	28.756	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	248	GLU	-1	-0.850	-0.919	28.002	-0.169	-0.169	0.000	0.000	0.000	0.000
169	A	249	ASN	0	0.025	0.020	22.819	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	250	LEU	0	0.070	0.060	21.997	0.012	0.012	0.000	0.000	0.000	0.000
171	A	251	GLU	-1	-0.857	-0.966	18.818	-0.338	-0.338	0.000	0.000	0.000	0.000
172	A	252	ASN	0	-0.067	-0.036	21.364	0.005	0.005	0.000	0.000	0.000	0.000
173	A	253	LYS	1	0.734	0.872	24.390	0.195	0.195	0.000	0.000	0.000	0.000
174	A	254	LEU	0	0.005	-0.026	21.103	0.001	0.001	0.000	0.000	0.000	0.000
175	A	255	LYS	1	0.941	1.019	17.411	0.264	0.264	0.000	0.000	0.000	0.000
176	A	256	LEU	0	-0.049	-0.022	16.709	-0.049	-0.049	0.000	0.000	0.000	0.000
177	A	257	THR	0	-0.013	0.000	11.559	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	258	ASN	0	-0.003	-0.023	7.689	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	259	ILE	0	0.004	0.004	11.063	0.021	0.021	0.000	0.000	0.000	0.000
180	A	260	ILE	0	-0.064	-0.023	11.290	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	261	MET	0	-0.035	-0.010	15.141	0.043	0.043	0.000	0.000	0.000	0.000
182	A	262	ASP	-1	-0.768	-0.887	17.188	-0.375	-0.375	0.000	0.000	0.000	0.000
183	A	263	HIS	0	0.010	-0.022	19.006	0.015	0.015	0.000	0.000	0.000	0.000
184	A	264	TYR	0	-0.052	0.005	19.360	0.040	0.040	0.000	0.000	0.000	0.000
185	A	265	ASN	0	-0.085	-0.047	18.641	0.034	0.034	0.000	0.000	0.000	0.000
186	A	266	ASN	0	-0.031	-0.014	22.718	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	267	THR	0	-0.066	-0.034	18.518	0.010	0.010	0.000	0.000	0.000	0.000
188	A	268	PHE	0	0.020	0.020	18.915	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	269	TYR	0	0.021	-0.019	14.858	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	270	SER	0	0.014	0.013	14.542	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	271	ARG	1	0.925	0.981	9.998	1.078	1.078	0.000	0.000	0.000	0.000
192	A	272	LEU	0	-0.006	-0.004	14.781	0.028	0.028	0.000	0.000	0.000	0.000
193	A	273	PRO	0	0.059	0.031	15.866	-0.062	-0.062	0.000	0.000	0.000	0.000
194	A	274	SER	0	0.024	0.015	15.222	0.025	0.025	0.000	0.000	0.000	0.000
195	A	275	LEU	0	-0.015	-0.001	17.205	0.043	0.043	0.000	0.000	0.000	0.000
196	A	276	ILE	0	-0.035	-0.005	20.665	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	277	SER	0	0.031	-0.005	23.160	0.019	0.019	0.000	0.000	0.000	0.000
198	A	278	ASP	-1	-0.876	-0.927	26.416	-0.160	-0.160	0.000	0.000	0.000	0.000
199	A	279	ASN	0	-0.040	-0.025	27.271	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	280	TRP	0	0.018	0.009	25.785	0.015	0.015	0.000	0.000	0.000	0.000
201	A	281	LYS	1	0.932	0.963	27.735	0.158	0.158	0.000	0.000	0.000	0.000
202	A	282	PHE	0	-0.014	0.003	22.564	0.006	0.006	0.000	0.000	0.000	0.000
203	A	283	PHE	0	0.038	0.000	27.999	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	285	VAL	0	0.028	0.002	28.219	0.004	0.004	0.000	0.000	0.000	0.000
205	A	287	SER	0	-0.054	-0.034	30.895	0.013	0.013	0.000	0.000	0.000	0.000
206	A	288	LYS	1	1.025	1.012	33.869	0.124	0.124	0.000	0.000	0.000	0.000
207	A	289	ASP	-1	-0.918	-0.961	36.358	-0.107	-0.107	0.000	0.000	0.000	0.000
208	A	290	ASN	0	-0.063	-0.049	40.068	0.002	0.002	0.000	0.000	0.000	0.000
209	A	291	GLU	-1	-0.926	-0.931	37.500	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	292	LYS	1	0.826	0.917	37.966	0.118	0.118	0.000	0.000	0.000	0.000
211	A	293	LYS	1	0.936	0.977	35.382	0.123	0.123	0.000	0.000	0.000	0.000
212	A	294	LEU	0	-0.006	-0.005	31.200	0.001	0.001	0.000	0.000	0.000	0.000
213	A	295	VAL	0	0.023	0.013	31.299	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	296	PHE	0	0.031	0.019	22.837	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	297	THR	0	0.027	-0.007	28.083	0.001	0.001	0.000	0.000	0.000	0.000
216	A	298	VAL	0	-0.008	0.007	23.373	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	299	GLU	-1	-0.926	-0.977	26.589	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	300	ALA	0	0.002	-0.005	23.845	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	301	SER	0	-0.019	-0.018	25.544	0.017	0.017	0.000	0.000	0.000	0.000
220	A	302	ILE	0	0.024	0.013	25.421	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	303	SER	0	-0.053	-0.033	23.657	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	304	SER	0	0.037	0.011	21.753	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	305	ALA	0	-0.006	0.013	16.279	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:29:LEU)