FMO DATABASE

FMODB ID: 851NY

Calculation Name: 4PN7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PN7

Chain ID: A

ChEMBL ID:

UniProt ID: G0RXV8

Base Structure: X-ray

Registration Date: 2023-09-20

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2308553.173784
FMO2-HF: Nuclear repulsion	2231220.975365
FMO2-HF: Total energy	-77332.198419
FMO2-MP2: Total energy	-77561.849892

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:17:ASN)

Summations of interaction energy for fragment #1(A:17: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.
-2.296	2.09	0.055	-2.135	-2.308	0.002

Interaction energy analysis for fragmet #1(A:17:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.060 / q_NPA : 0.029

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	19	ASP	-1	-0.783	-0.875	2.971	-4.698	-1.489	0.030	-1.574	-1.666	0.005
4	A	20	ASP	-1	-0.891	-0.947	3.554	1.055	2.232	0.025	-0.561	-0.642	-0.003
5	A	21	ILE	0	-0.032	-0.021	5.537	0.691	0.691	0.000	0.000	0.000	0.000
6	A	22	PRO	0	-0.022	-0.009	8.017	-0.335	-0.335	0.000	0.000	0.000	0.000
7	A	23	SER	0	0.003	0.019	10.216	0.326	0.326	0.000	0.000	0.000	0.000
8	A	24	LEU	0	-0.010	-0.004	12.207	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.951	0.972	12.962	0.609	0.609	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.020	-0.020	17.136	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	27	ILE	0	0.013	0.008	19.696	0.017	0.017	0.000	0.000	0.000	0.000
12	A	28	ILE	0	-0.019	-0.014	22.482	0.018	0.018	0.000	0.000	0.000	0.000
13	A	29	ILE	0	0.006	0.002	25.998	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	30	ASP	-1	-0.700	-0.817	28.234	-0.113	-0.113	0.000	0.000	0.000	0.000
15	A	31	THR	0	-0.007	-0.027	31.307	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.007	-0.005	34.103	0.001	0.001	0.000	0.000	0.000	0.000
17	A	33	PRO	0	0.047	0.020	37.172	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.871	0.918	39.829	0.081	0.081	0.000	0.000	0.000	0.000
19	A	35	ALA	0	-0.028	-0.012	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	36	TRP	0	-0.016	-0.043	30.176	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.011	0.000	36.922	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	38	ALA	0	-0.063	-0.029	39.224	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	39	LEU	0	0.005	0.003	33.098	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	40	ALA	0	-0.023	-0.007	36.421	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.865	-0.922	38.657	-0.158	-0.158	0.000	0.000	0.000	0.000
26	A	42	VAL	0	-0.026	0.002	33.374	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	43	LEU	0	-0.058	-0.046	29.345	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	44	PRO	0	0.074	0.041	33.441	0.003	0.003	0.000	0.000	0.000	0.000
29	A	45	LEU	0	0.060	0.037	31.816	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	46	SER	0	0.007	0.000	31.825	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	47	LYS	1	0.927	0.954	27.335	0.327	0.327	0.000	0.000	0.000	0.000
32	A	48	ALA	0	0.008	0.010	28.511	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	49	ILE	0	0.033	0.008	27.056	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	50	ALA	0	0.025	0.012	26.490	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	51	ASN	0	0.016	0.005	24.464	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	52	ILE	0	0.024	0.009	22.641	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.008	0.005	21.846	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	54	ILE	0	-0.003	-0.001	20.147	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	55	PHE	0	-0.002	-0.001	15.707	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	56	VAL	0	-0.004	-0.005	17.072	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	57	ASN	0	-0.026	-0.014	17.296	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	58	ALA	0	0.019	0.010	14.690	-0.095	-0.095	0.000	0.000	0.000	0.000
43	A	59	HIS	0	-0.017	-0.020	12.879	-0.258	-0.258	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.063	-0.032	12.381	-0.164	-0.164	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.013	-0.007	12.102	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	62	PHE	0	-0.056	-0.018	8.255	-0.115	-0.115	0.000	0.000	0.000	0.000
47	A	63	SER	0	-0.006	-0.004	6.454	-0.684	-0.684	0.000	0.000	0.000	0.000
48	A	64	ASN	0	-0.022	-0.021	7.431	0.757	0.757	0.000	0.000	0.000	0.000
49	A	65	SER	0	-0.037	-0.008	7.227	0.281	0.281	0.000	0.000	0.000	0.000
50	A	66	ASN	0	0.015	0.013	9.547	0.526	0.526	0.000	0.000	0.000	0.000
51	A	67	GLN	0	-0.063	-0.046	11.652	0.082	0.082	0.000	0.000	0.000	0.000
52	A	68	VAL	0	-0.031	-0.004	15.458	0.003	0.003	0.000	0.000	0.000	0.000
53	A	69	ALA	0	-0.038	-0.016	18.697	0.037	0.037	0.000	0.000	0.000	0.000
54	A	70	ILE	0	-0.010	-0.005	22.286	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	71	ILE	0	0.003	0.007	25.123	0.018	0.018	0.000	0.000	0.000	0.000
56	A	72	ALA	0	0.049	0.034	28.187	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	73	SER	0	-0.047	-0.053	30.924	0.018	0.018	0.000	0.000	0.000	0.000
58	A	74	HIS	0	0.090	0.066	32.570	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	75	THR	0	-0.033	-0.049	36.159	0.004	0.004	0.000	0.000	0.000	0.000
60	A	76	ASN	0	-0.019	-0.017	39.376	0.006	0.006	0.000	0.000	0.000	0.000
61	A	77	ARG	1	0.792	0.872	37.249	0.103	0.103	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.004	0.011	32.523	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	79	VAL	0	0.002	-0.009	32.882	0.008	0.008	0.000	0.000	0.000	0.000
64	A	80	TRP	0	-0.022	-0.010	25.050	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	81	LEU	0	-0.006	0.007	28.245	0.001	0.001	0.000	0.000	0.000	0.000
66	A	82	TYR	0	0.050	0.027	21.952	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	83	PRO	0	0.010	-0.010	23.848	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.031	-0.021	26.464	0.013	0.013	0.000	0.000	0.000	0.000
69	A	85	PRO	0	0.019	0.027	29.604	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	106	ILE	0	-0.017	-0.020	19.529	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	107	GLY	0	0.035	0.014	18.978	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	108	LYS	1	0.932	0.959	12.036	0.620	0.620	0.000	0.000	0.000	0.000
73	A	109	TYR	0	0.071	0.048	13.884	0.077	0.077	0.000	0.000	0.000	0.000
74	A	110	PRO	0	0.015	-0.002	15.441	0.060	0.060	0.000	0.000	0.000	0.000
75	A	111	GLN	0	-0.003	-0.003	18.378	0.048	0.048	0.000	0.000	0.000	0.000
76	A	112	PHE	0	0.062	0.039	19.092	0.039	0.039	0.000	0.000	0.000	0.000
77	A	113	ALA	0	0.059	0.023	20.959	0.036	0.036	0.000	0.000	0.000	0.000
78	A	114	GLN	0	0.001	0.012	23.865	0.032	0.032	0.000	0.000	0.000	0.000
79	A	115	ILE	0	-0.004	0.015	20.215	0.032	0.032	0.000	0.000	0.000	0.000
80	A	116	GLU	-1	-0.886	-0.946	24.469	-0.373	-0.373	0.000	0.000	0.000	0.000
81	A	117	LYS	1	0.861	0.907	26.198	0.303	0.303	0.000	0.000	0.000	0.000
82	A	118	SER	0	-0.034	-0.025	27.388	0.025	0.025	0.000	0.000	0.000	0.000
83	A	119	LEU	0	0.017	0.025	25.948	0.022	0.022	0.000	0.000	0.000	0.000
84	A	120	LEU	0	-0.013	-0.013	29.070	0.019	0.019	0.000	0.000	0.000	0.000
85	A	121	SER	0	-0.031	-0.004	31.660	0.018	0.018	0.000	0.000	0.000	0.000
86	A	122	SER	0	0.007	-0.027	31.435	0.016	0.016	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.015	-0.012	30.808	0.011	0.011	0.000	0.000	0.000	0.000
88	A	124	ARG	1	0.908	0.966	34.196	0.186	0.186	0.000	0.000	0.000	0.000
89	A	125	ALA	0	0.090	0.047	37.205	0.008	0.008	0.000	0.000	0.000	0.000
90	A	126	LEU	0	-0.012	-0.011	34.637	0.008	0.008	0.000	0.000	0.000	0.000
91	A	127	MET	0	-0.062	-0.027	36.885	0.006	0.006	0.000	0.000	0.000	0.000
92	A	128	ASP	-1	-0.919	-0.962	39.572	-0.128	-0.128	0.000	0.000	0.000	0.000
93	A	129	ASP	-1	-0.846	-0.900	41.270	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	130	THR	0	-0.131	-0.058	41.440	0.006	0.006	0.000	0.000	0.000	0.000
95	A	131	THR	0	-0.005	-0.026	43.622	0.005	0.005	0.000	0.000	0.000	0.000
96	A	132	PRO	0	0.043	-0.012	46.208	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	133	SER	0	0.042	0.021	46.798	0.000	0.000	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.775	-0.803	42.193	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	135	LEU	0	-0.015	0.000	42.787	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.849	-0.902	45.077	-0.075	-0.075	0.000	0.000	0.000	0.000
101	A	137	THR	0	-0.055	-0.018	41.025	0.005	0.005	0.000	0.000	0.000	0.000
102	A	138	THR	0	0.001	-0.002	41.288	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	139	THR	0	-0.006	0.009	38.116	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	140	THR	0	0.050	0.020	33.172	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	141	GLN	0	-0.004	0.021	35.714	0.011	0.011	0.000	0.000	0.000	0.000
106	A	142	ILE	0	0.041	0.011	28.187	0.000	0.000	0.000	0.000	0.000	0.000
107	A	143	SER	0	0.022	0.016	30.898	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	144	GLY	0	0.030	0.032	32.301	0.007	0.007	0.000	0.000	0.000	0.000
109	A	145	ALA	0	0.024	0.000	29.455	0.001	0.001	0.000	0.000	0.000	0.000
110	A	146	LEU	0	0.025	0.004	25.991	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	147	THR	0	-0.021	-0.016	27.747	0.012	0.012	0.000	0.000	0.000	0.000
112	A	148	LEU	0	-0.038	-0.014	29.341	0.007	0.007	0.000	0.000	0.000	0.000
113	A	149	ALA	0	0.017	0.003	24.335	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.007	-0.005	23.821	0.003	0.003	0.000	0.000	0.000	0.000
115	A	151	ALA	0	-0.002	0.011	25.333	0.016	0.016	0.000	0.000	0.000	0.000
116	A	152	HIS	0	0.059	0.025	21.228	0.030	0.030	0.000	0.000	0.000	0.000
117	A	153	ILE	0	0.024	0.024	19.842	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	154	ASN	0	0.011	0.008	21.506	0.035	0.035	0.000	0.000	0.000	0.000
119	A	155	LYS	1	0.905	0.955	23.377	0.115	0.115	0.000	0.000	0.000	0.000
120	A	156	THR	0	-0.051	-0.041	18.256	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	157	ALA	0	0.027	0.010	18.699	0.003	0.003	0.000	0.000	0.000	0.000
122	A	158	LEU	0	0.007	0.010	19.784	0.025	0.025	0.000	0.000	0.000	0.000
123	A	159	SER	0	0.009	0.006	20.863	0.006	0.006	0.000	0.000	0.000	0.000
124	A	160	LEU	0	-0.028	0.003	14.008	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	161	THR	0	-0.046	-0.038	17.977	0.029	0.029	0.000	0.000	0.000	0.000
126	A	162	ALA	0	0.011	0.019	19.729	0.017	0.017	0.000	0.000	0.000	0.000
127	A	163	SER	0	-0.009	-0.014	17.405	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	164	ASN	0	-0.047	-0.026	14.252	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	165	THR	0	-0.049	-0.039	17.538	0.031	0.031	0.000	0.000	0.000	0.000
130	A	166	ALA	0	-0.044	0.001	21.113	0.000	0.000	0.000	0.000	0.000	0.000
131	A	167	ALA	0	-0.011	-0.007	18.667	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	168	ALA	0	-0.019	-0.003	20.622	0.013	0.013	0.000	0.000	0.000	0.000
133	A	198	ALA	0	0.022	0.008	9.941	0.029	0.029	0.000	0.000	0.000	0.000
134	A	199	GLY	0	0.002	-0.002	11.631	-0.184	-0.184	0.000	0.000	0.000	0.000
135	A	200	LEU	0	-0.036	-0.024	12.599	0.042	0.042	0.000	0.000	0.000	0.000
136	A	201	HIS	0	-0.002	0.005	11.214	0.135	0.135	0.000	0.000	0.000	0.000
137	A	202	ALA	0	-0.008	-0.017	13.258	-0.146	-0.146	0.000	0.000	0.000	0.000
138	A	203	ARG	1	0.861	0.928	14.017	0.076	0.076	0.000	0.000	0.000	0.000
139	A	204	ILE	0	-0.023	-0.006	17.442	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	205	LEU	0	-0.008	0.003	18.399	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	206	ILE	0	-0.008	-0.003	21.133	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	207	ILE	0	0.016	0.015	23.110	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	208	SER	0	-0.071	-0.057	26.103	0.017	0.017	0.000	0.000	0.000	0.000
144	A	209	VAL	0	-0.003	-0.008	29.493	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	210	SER	0	0.011	-0.006	32.877	0.008	0.008	0.000	0.000	0.000	0.000
146	A	211	ASP	-1	-0.817	-0.893	34.631	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	212	SER	0	-0.015	-0.010	34.942	0.003	0.003	0.000	0.000	0.000	0.000
148	A	213	SER	0	0.016	-0.005	37.151	0.003	0.003	0.000	0.000	0.000	0.000
149	A	214	ALA	0	0.039	0.006	39.761	0.002	0.002	0.000	0.000	0.000	0.000
150	A	215	ALA	0	0.023	0.014	41.437	0.004	0.004	0.000	0.000	0.000	0.000
151	A	216	GLN	0	0.026	0.012	37.306	0.002	0.002	0.000	0.000	0.000	0.000
152	A	217	TYR	0	0.003	0.023	35.729	0.002	0.002	0.000	0.000	0.000	0.000
153	A	218	ILE	0	0.048	0.022	36.197	0.002	0.002	0.000	0.000	0.000	0.000
154	A	219	PRO	0	-0.003	-0.008	36.325	0.004	0.004	0.000	0.000	0.000	0.000
155	A	220	THR	0	-0.030	-0.030	31.738	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	221	MET	0	0.012	-0.003	31.774	0.005	0.005	0.000	0.000	0.000	0.000
157	A	222	ASN	0	-0.006	0.008	31.946	0.017	0.017	0.000	0.000	0.000	0.000
158	A	223	ALA	0	0.021	0.015	29.456	0.010	0.010	0.000	0.000	0.000	0.000
159	A	224	VAL	0	-0.001	0.007	27.342	0.006	0.006	0.000	0.000	0.000	0.000
160	A	225	PHE	0	0.025	-0.001	27.088	0.014	0.014	0.000	0.000	0.000	0.000
161	A	226	ALA	0	-0.010	0.007	27.821	0.020	0.020	0.000	0.000	0.000	0.000
162	A	227	ALA	0	-0.002	-0.003	23.730	0.019	0.019	0.000	0.000	0.000	0.000
163	A	228	ALA	0	0.019	0.004	23.074	0.027	0.027	0.000	0.000	0.000	0.000
164	A	229	HIS	0	-0.030	-0.006	23.494	0.042	0.042	0.000	0.000	0.000	0.000
165	A	230	ALA	0	-0.031	-0.023	22.420	0.035	0.035	0.000	0.000	0.000	0.000
166	A	231	ARG	1	0.861	0.933	18.695	-0.307	-0.307	0.000	0.000	0.000	0.000
167	A	232	ILE	0	-0.017	0.011	18.459	0.019	0.019	0.000	0.000	0.000	0.000
168	A	233	ALA	0	0.019	0.007	17.449	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	234	ILE	0	0.002	-0.011	19.484	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	235	ASP	-1	-0.774	-0.860	16.976	-0.185	-0.185	0.000	0.000	0.000	0.000
171	A	236	THR	0	-0.049	-0.034	20.552	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	237	LEU	0	-0.014	-0.008	22.550	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	238	ALA	0	-0.002	0.008	24.793	0.000	0.000	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.013	-0.017	26.668	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	240	ARG	1	0.831	0.897	30.162	0.117	0.117	0.000	0.000	0.000	0.000
176	A	241	GLY	0	0.006	0.019	33.021	0.000	0.000	0.000	0.000	0.000	0.000
177	A	242	SER	0	0.002	-0.015	34.249	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	243	ALA	0	0.034	0.021	31.192	0.010	0.010	0.000	0.000	0.000	0.000
179	A	244	THR	0	0.022	0.000	31.414	0.000	0.000	0.000	0.000	0.000	0.000
180	A	245	PHE	0	0.003	-0.006	32.059	0.008	0.008	0.000	0.000	0.000	0.000
181	A	246	LEU	0	0.011	-0.001	27.766	0.009	0.009	0.000	0.000	0.000	0.000
182	A	247	GLU	-1	-0.785	-0.842	27.094	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	248	GLN	0	-0.014	-0.017	27.547	0.009	0.009	0.000	0.000	0.000	0.000
184	A	249	ALA	0	0.029	0.011	26.814	0.015	0.015	0.000	0.000	0.000	0.000
185	A	250	SER	0	-0.033	-0.002	22.960	0.012	0.012	0.000	0.000	0.000	0.000
186	A	251	PHE	0	0.000	0.009	23.118	0.021	0.021	0.000	0.000	0.000	0.000
187	A	252	ILE	0	-0.019	-0.011	24.653	0.023	0.023	0.000	0.000	0.000	0.000
188	A	253	THR	0	-0.071	-0.057	22.262	0.021	0.021	0.000	0.000	0.000	0.000
189	A	254	ARG	1	0.919	0.967	19.710	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	255	GLY	0	-0.026	0.003	18.586	0.017	0.017	0.000	0.000	0.000	0.000
191	A	256	THR	0	-0.003	-0.009	17.550	0.034	0.034	0.000	0.000	0.000	0.000
192	A	257	PHE	0	0.030	0.002	20.248	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	258	ILE	0	-0.031	-0.004	20.411	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	259	ARG	1	0.809	0.870	24.769	0.103	0.103	0.000	0.000	0.000	0.000
195	A	260	ALA	0	-0.015	-0.007	26.779	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	261	ALA	0	0.028	0.020	28.134	0.013	0.013	0.000	0.000	0.000	0.000
197	A	262	GLU	-1	-0.941	-0.966	28.951	-0.230	-0.230	0.000	0.000	0.000	0.000
198	A	263	PRO	0	0.028	0.003	28.868	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	264	ARG	1	0.854	0.913	28.829	0.187	0.187	0.000	0.000	0.000	0.000
200	A	265	GLY	0	0.045	0.035	26.254	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	266	LEU	0	-0.050	-0.013	24.245	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	267	LEU	0	0.014	0.000	19.876	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	268	GLN	0	0.014	0.005	20.223	-0.042	-0.042	0.000	0.000	0.000	0.000
204	A	269	TYR	0	0.034	0.009	19.577	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	270	LEU	0	-0.043	-0.025	19.295	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	271	MET	0	-0.048	-0.018	13.802	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	272	PHE	0	-0.028	-0.023	14.696	-0.097	-0.097	0.000	0.000	0.000	0.000
208	A	273	GLY	0	0.023	0.032	16.328	0.030	0.030	0.000	0.000	0.000	0.000
209	A	274	PHE	0	-0.035	-0.012	13.089	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:17:ASN)