FMO DATABASE

FMODB ID: 4JZMN

Calculation Name: 4INK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4INK

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC5

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2300384.23439
FMO2-HF: Nuclear repulsion	2223645.886967
FMO2-HF: Total energy	-76738.347423
FMO2-MP2: Total energy	-76964.690923

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:1:GLU)

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

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.
-63.49	-61.134	0.308	-1.348	-1.316	-0.004

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.943 / q_NPA : -0.978

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	3	SER	0	-0.009	-0.004	2.862	1.331	3.687	0.308	-1.348	-1.316	-0.004
4	A	4	VAL	0	0.042	0.016	5.483	-2.771	-2.771	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.918	0.960	7.288	-26.206	-26.206	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.012	0.008	11.517	-0.722	-0.722	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.038	-0.010	14.717	0.080	0.080	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.011	0.000	17.251	-0.637	-0.637	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.027	0.008	19.699	-0.870	-0.870	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.030	-0.001	20.850	0.232	0.232	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.061	-0.034	22.686	-0.343	-0.343	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.029	0.022	20.274	-0.375	-0.375	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.016	0.029	21.758	0.309	0.309	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.021	-0.004	17.066	0.172	0.172	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.029	-0.034	14.305	-0.594	-0.594	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.012	-0.022	20.702	-0.181	-0.181	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.003	0.006	23.194	-0.546	-0.546	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	0.002	20.335	-0.140	-0.140	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.026	-0.048	23.762	-0.211	-0.211	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.032	-0.012	23.695	0.476	0.476	0.000	0.000	0.000	0.000
21	A	21	MET	0	0.013	0.011	27.070	-0.405	-0.405	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.040	0.033	28.956	-0.339	-0.339	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.020	-0.023	28.413	0.060	0.060	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.022	0.018	24.894	0.263	0.263	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	-0.014	21.360	-0.233	-0.233	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.050	0.037	24.286	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.008	-0.006	23.137	0.345	0.345	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.013	0.004	25.485	-0.352	-0.352	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.039	0.014	26.674	0.261	0.261	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.013	0.008	28.961	-0.182	-0.182	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.109	-0.050	32.334	0.059	0.059	0.000	0.000	0.000	0.000
32	A	32	HIS	1	0.870	0.914	34.928	-7.852	-7.852	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.044	0.012	32.233	-0.192	-0.192	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.025	-0.017	28.436	0.245	0.245	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.014	0.019	26.494	-0.300	-0.300	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.010	-0.021	26.473	0.315	0.315	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.037	-0.028	24.409	0.207	0.207	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.883	0.963	28.156	-9.491	-9.491	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.104	-0.091	25.087	-0.071	-0.071	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.053	-0.016	26.631	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.013	-0.056	29.858	-0.087	-0.087	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.015	0.015	33.300	-0.306	-0.306	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.015	-0.013	34.377	-0.389	-0.389	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.061	-0.006	33.155	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.908	0.958	36.703	-7.879	-7.879	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.004	-0.011	39.468	0.116	0.116	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.031	-0.014	41.085	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.829	-0.900	36.918	8.061	8.061	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.856	-0.931	36.201	7.871	7.871	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.003	0.021	31.325	0.235	0.235	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.913	0.947	29.328	-9.922	-9.922	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.019	0.017	28.887	0.364	0.364	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.854	0.931	24.480	-10.921	-10.921	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.046	-0.005	25.926	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.002	0.008	22.833	0.751	0.751	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.079	0.037	24.703	-0.202	-0.202	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.046	-0.029	25.782	-0.340	-0.340	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.007	-0.005	28.488	-0.338	-0.338	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.003	0.023	28.405	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.025	-0.011	30.126	0.238	0.238	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.045	0.045	28.982	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.016	-0.026	29.499	-0.294	-0.294	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.040	-0.021	31.125	-0.352	-0.352	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.022	-0.005	32.941	0.269	0.269	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.016	-0.013	33.489	-0.314	-0.314	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.922	0.970	36.443	-7.178	-7.178	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.017	0.013	35.792	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.010	-0.018	38.407	-0.155	-0.155	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.946	0.975	39.020	-7.624	-7.624	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.045	0.026	35.659	0.228	0.228	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.053	-0.022	36.019	-0.245	-0.245	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.790	-0.882	34.547	9.053	9.053	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.057	-0.027	32.034	-0.327	-0.327	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.025	0.009	34.549	0.053	0.053	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.008	0.023	34.537	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.895	0.915	29.970	-9.847	-9.847	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.801	-0.885	27.961	10.246	10.246	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.678	-0.835	26.660	10.681	10.681	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.052	-0.022	27.108	0.396	0.396	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.032	0.016	29.147	-0.393	-0.393	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.028	-0.012	30.390	0.314	0.314	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.003	0.002	32.492	-0.250	-0.250	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.088	-0.045	33.806	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.018	0.011	34.542	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.904	-0.961	37.400	7.094	7.094	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.865	-0.928	38.423	7.473	7.473	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.827	0.931	38.849	-7.064	-7.064	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.002	-0.026	37.661	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.012	-0.008	38.889	-0.322	-0.322	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.015	0.013	37.903	-0.297	-0.297	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.042	0.015	36.314	0.252	0.252	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.947	0.994	39.330	-7.021	-7.021	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.022	0.000	41.514	0.014	0.014	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.875	0.959	33.109	-8.640	-8.640	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.845	0.901	37.793	-7.376	-7.376	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.102	0.040	30.978	0.141	0.141	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.856	0.908	33.132	-7.590	-7.590	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.846	-0.892	33.094	8.051	8.051	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.028	-0.017	31.571	0.090	0.090	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.038	-0.007	28.437	0.327	0.327	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.031	0.034	24.775	-0.159	-0.159	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.916	0.951	27.161	-9.022	-9.022	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.024	-0.010	20.075	0.133	0.133	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.008	0.015	24.514	-0.583	-0.583	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.032	-0.023	23.704	0.463	0.463	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.039	0.025	20.845	-0.257	-0.257	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.021	-0.024	22.930	-0.254	-0.254	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.982	-0.989	21.520	11.625	11.625	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.001	0.009	17.717	0.388	0.388	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.937	0.972	15.149	-16.878	-16.878	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.917	-0.970	15.028	17.114	17.114	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.031	-0.049	11.178	1.276	1.276	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.929	-0.952	10.722	17.118	17.118	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.001	0.003	8.467	0.595	0.595	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.050	-0.021	9.484	-1.841	-1.841	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.033	-0.024	9.783	1.572	1.572	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.041	0.022	12.000	-1.413	-1.413	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.027	-0.014	14.290	0.653	0.653	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.040	0.009	16.813	-0.841	-0.841	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.050	-0.040	18.474	0.387	0.387	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.009	0.009	15.320	-0.581	-0.581	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.027	0.012	18.322	-0.858	-0.858	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.035	0.025	20.328	-0.082	-0.082	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.014	-0.002	23.099	-0.427	-0.427	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.021	-0.011	21.569	-0.267	-0.267	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.017	0.003	16.874	0.044	0.044	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.916	0.971	20.929	-11.615	-11.615	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.017	-0.017	23.480	-0.307	-0.307	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.011	-0.001	20.073	-0.339	-0.339	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.031	0.002	18.551	0.302	0.302	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.029	0.002	13.746	0.037	0.037	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.766	-0.842	11.218	18.244	18.244	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.030	-0.023	9.843	2.151	2.151	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.025	0.001	5.373	-1.278	-1.278	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.050	0.021	6.426	2.375	2.375	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.915	0.970	6.988	-30.916	-30.916	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.011	0.023	9.295	-0.285	-0.285	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.051	-0.025	10.136	0.361	0.361	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.015	0.000	13.620	-0.636	-0.636	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.026	0.007	17.334	0.297	0.297	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.011	0.019	20.161	-0.700	-0.700	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.020	0.010	23.394	-0.038	-0.038	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.051	-0.028	25.130	0.311	0.311	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.008	-0.002	20.645	0.079	0.079	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.009	0.015	16.193	0.096	0.096	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.005	0.003	14.758	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.016	-0.016	11.134	0.679	0.679	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.813	-0.919	7.030	31.768	31.768	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.000	0.016	8.884	2.052	2.052	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.006	0.026	8.647	-2.061	-2.061	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.012	0.003	11.148	-1.123	-1.123	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.040	0.011	14.724	-0.440	-0.440	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.046	0.023	17.395	-0.489	-0.489	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.032	0.015	20.924	0.101	0.101	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.007	-0.005	17.391	0.130	0.130	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.001	0.025	19.679	0.350	0.350	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.052	0.019	22.424	-0.327	-0.327	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.041	-0.050	18.661	-0.223	-0.223	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.041	0.010	19.089	0.008	0.008	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.011	-0.003	13.995	0.781	0.781	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.043	-0.021	15.384	-0.959	-0.959	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.097	0.042	14.308	1.190	1.190	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.015	-0.003	13.267	-0.342	-0.342	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.937	0.971	14.648	-12.683	-12.683	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.804	0.892	13.587	-17.797	-17.797	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.883	-0.927	18.387	11.739	11.739	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.009	-0.013	19.025	0.696	0.696	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.030	0.001	16.120	-0.591	-0.591	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.037	0.005	20.173	-0.267	-0.267	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.052	-0.007	20.858	0.204	0.204	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.021	0.002	16.057	-0.129	-0.129	0.000	0.000	0.000	0.000
172	A	172	TYR	0	-0.023	-0.010	20.312	-0.678	-0.678	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.009	0.015	20.622	-0.426	-0.426	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.018	0.010	17.592	1.183	1.183	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.753	-0.883	15.729	18.963	18.963	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.932	0.968	16.264	-17.623	-17.623	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.014	0.010	19.011	0.037	0.037	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.033	-0.032	20.448	-0.304	-0.304	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.002	17.388	0.427	0.427	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.950	-0.978	11.174	25.119	25.119	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.006	0.015	12.863	-0.167	-0.167	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.056	-0.027	10.881	2.218	2.218	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.849	0.920	10.609	-23.073	-23.073	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.009	0.001	13.043	-1.382	-1.382	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.009	-0.005	15.483	0.243	0.243	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.024	0.002	18.428	-0.319	-0.319	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.014	0.008	20.246	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.006	-0.008	21.163	0.198	0.198	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.023	-0.010	22.936	-0.562	-0.562	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.057	0.013	25.010	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.024	-0.009	27.051	-0.148	-0.148	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.877	-0.925	30.502	9.354	9.354	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.016	0.014	27.296	-0.204	-0.204	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.890	0.938	26.208	-10.706	-10.706	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.866	0.935	30.111	-8.028	-8.028	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.009	0.014	31.514	-0.229	-0.229	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.032	0.016	27.584	-0.156	-0.156	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.012	-0.012	32.073	-0.171	-0.171	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.881	-0.943	34.315	7.689	7.689	0.000	0.000	0.000	0.000
200	A	200	ASN	0	-0.078	-0.047	35.208	-0.439	-0.439	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.021	0.009	32.185	0.091	0.091	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.808	-0.883	35.343	8.271	8.271	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.915	0.988	37.695	-7.741	-7.741	0.000	0.000	0.000	0.000

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