FMO DATABASE

FMODB ID: 7M2JK

Calculation Name: 4J0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q06506

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6572072.124045
FMO2-HF: Nuclear repulsion	6425798.015963
FMO2-HF: Total energy	-146274.108082
FMO2-MP2: Total energy	-146704.871825

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:130:GLY)

Summations of interaction energy for fragment #1(A:130:GLY)

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.
-2.855	1.748	0.585	-2.402	-2.786	-0.011

Interaction energy analysis for fragmet #1(A:130:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.025

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	132	VAL	0	0.000	-0.001	3.800	-0.627	1.032	-0.025	-0.942	-0.691	0.002
4	A	133	PHE	0	-0.014	0.000	5.247	0.327	0.327	0.000	0.000	0.000	0.000
5	A	134	ARG	1	0.802	0.890	8.322	-0.180	-0.180	0.000	0.000	0.000	0.000
6	A	135	TYR	0	0.022	0.007	9.987	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	136	PHE	0	0.020	-0.012	13.122	0.008	0.008	0.000	0.000	0.000	0.000
8	A	137	GLY	0	0.012	0.008	16.692	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	138	ASP	-1	-0.791	-0.893	18.466	0.079	0.079	0.000	0.000	0.000	0.000
10	A	139	LYS	1	0.907	0.960	18.425	-0.174	-0.174	0.000	0.000	0.000	0.000
11	A	140	LEU	0	-0.049	-0.008	18.864	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	141	LEU	0	0.050	0.028	22.637	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	142	ILE	0	-0.021	-0.019	22.846	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	143	SER	0	0.010	0.000	26.601	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	144	GLU	-1	-0.945	-0.964	29.572	0.031	0.031	0.000	0.000	0.000	0.000
16	A	145	ALA	0	0.005	0.018	27.479	0.001	0.001	0.000	0.000	0.000	0.000
17	A	146	LYS	1	0.912	0.962	29.085	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	147	GLN	0	0.065	0.029	29.781	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	148	SER	0	-0.074	-0.037	31.325	0.003	0.003	0.000	0.000	0.000	0.000
20	A	149	PHE	0	0.052	0.021	32.032	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	150	THR	0	-0.016	-0.024	32.953	0.004	0.004	0.000	0.000	0.000	0.000
22	A	151	ARG	1	0.984	1.001	34.788	0.018	0.018	0.000	0.000	0.000	0.000
23	A	152	VAL	0	0.005	0.010	34.098	0.001	0.001	0.000	0.000	0.000	0.000
24	A	153	GLY	0	-0.040	-0.019	37.436	0.000	0.000	0.000	0.000	0.000	0.000
25	A	154	GLU	-1	-0.781	-0.864	34.959	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	155	ASN	0	-0.017	-0.030	38.613	0.002	0.002	0.000	0.000	0.000	0.000
27	A	156	ASN	0	0.022	-0.009	35.279	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	157	LEU	0	0.048	0.017	30.575	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	158	THR	0	-0.018	-0.022	29.792	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	159	CYS	0	-0.029	-0.008	24.149	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	160	ILE	0	-0.005	-0.005	23.743	0.010	0.010	0.000	0.000	0.000	0.000
32	A	161	SER	0	-0.011	0.017	20.412	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	162	CYS	0	-0.039	-0.023	19.973	0.017	0.017	0.000	0.000	0.000	0.000
34	A	163	PHE	0	-0.010	0.001	19.249	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	164	GLN	0	0.031	-0.005	14.510	0.009	0.009	0.000	0.000	0.000	0.000
36	A	165	PRO	0	0.019	0.031	15.607	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	184	ARG	1	0.905	0.942	23.534	0.009	0.009	0.000	0.000	0.000	0.000
38	A	185	LEU	0	-0.009	-0.002	20.237	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	186	PHE	0	-0.015	-0.023	23.010	0.002	0.002	0.000	0.000	0.000	0.000
40	A	187	ALA	0	0.017	0.019	23.300	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	188	TYR	0	0.040	0.008	24.226	0.009	0.009	0.000	0.000	0.000	0.000
42	A	189	THR	0	0.034	0.007	26.288	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	190	VAL	0	0.025	0.021	28.108	0.004	0.004	0.000	0.000	0.000	0.000
44	A	191	SER	0	-0.006	-0.016	30.737	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	192	LYS	1	0.890	0.937	33.724	0.061	0.061	0.000	0.000	0.000	0.000
46	A	193	ASP	-1	-0.834	-0.902	35.978	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	194	LEU	0	-0.038	0.011	35.950	0.003	0.003	0.000	0.000	0.000	0.000
48	A	195	GLN	0	-0.107	-0.048	35.657	0.003	0.003	0.000	0.000	0.000	0.000
49	A	196	LEU	0	0.054	0.040	28.986	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	197	THR	0	-0.082	-0.063	31.349	0.006	0.006	0.000	0.000	0.000	0.000
51	A	198	LYS	1	0.888	0.964	27.932	0.032	0.032	0.000	0.000	0.000	0.000
52	A	199	TYR	0	-0.009	-0.027	28.790	0.007	0.007	0.000	0.000	0.000	0.000
53	A	200	ASP	-1	-0.798	-0.893	27.976	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	201	ILE	0	-0.001	-0.011	22.951	0.001	0.001	0.000	0.000	0.000	0.000
55	A	202	THR	0	0.029	0.021	25.451	0.003	0.003	0.000	0.000	0.000	0.000
56	A	203	ASP	-1	-0.854	-0.928	26.507	0.015	0.015	0.000	0.000	0.000	0.000
57	A	204	PHE	0	0.002	-0.013	21.866	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	205	SER	0	-0.009	0.019	28.189	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	206	LYS	1	0.916	0.972	31.737	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	207	ARG	1	0.923	0.979	31.240	0.013	0.013	0.000	0.000	0.000	0.000
61	A	208	PRO	0	0.023	0.005	28.779	0.002	0.002	0.000	0.000	0.000	0.000
62	A	209	LYS	1	0.946	0.974	30.975	0.005	0.005	0.000	0.000	0.000	0.000
63	A	210	LYS	1	0.984	0.999	32.424	0.026	0.026	0.000	0.000	0.000	0.000
64	A	211	LEU	0	-0.059	-0.015	30.567	0.003	0.003	0.000	0.000	0.000	0.000
65	A	212	LYS	1	0.924	0.949	33.833	0.033	0.033	0.000	0.000	0.000	0.000
66	A	213	TYR	0	-0.018	-0.015	33.980	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	214	ALA	0	0.040	0.029	34.822	0.002	0.002	0.000	0.000	0.000	0.000
68	A	215	LYS	1	0.809	0.896	36.051	0.037	0.037	0.000	0.000	0.000	0.000
69	A	216	GLY	0	0.011	0.026	38.154	0.001	0.001	0.000	0.000	0.000	0.000
70	A	217	GLY	0	0.015	-0.016	39.122	0.002	0.002	0.000	0.000	0.000	0.000
71	A	218	ALA	0	0.049	0.015	41.979	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	219	LYS	1	0.947	0.965	44.254	0.031	0.031	0.000	0.000	0.000	0.000
73	A	220	TYR	0	0.000	0.019	40.052	0.001	0.001	0.000	0.000	0.000	0.000
74	A	221	ILE	0	-0.008	0.020	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	222	PRO	0	0.005	0.021	40.285	0.002	0.002	0.000	0.000	0.000	0.000
76	A	230	ASN	0	-0.076	-0.054	35.127	0.002	0.002	0.000	0.000	0.000	0.000
77	A	231	THR	0	0.071	0.012	36.401	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	232	THR	0	-0.018	-0.008	37.546	0.000	0.000	0.000	0.000	0.000	0.000
79	A	233	GLU	-1	-0.892	-0.947	35.970	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	234	GLY	0	0.034	-0.003	36.824	0.003	0.003	0.000	0.000	0.000	0.000
81	A	235	HIS	0	-0.023	0.000	31.830	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	236	TYR	0	-0.014	-0.025	36.640	0.004	0.004	0.000	0.000	0.000	0.000
83	A	237	ASP	-1	-0.854	-0.929	36.877	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	238	GLU	-1	-0.832	-0.909	34.647	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	239	ILE	0	-0.014	0.007	29.933	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	240	LEU	0	0.000	0.013	29.067	0.001	0.001	0.000	0.000	0.000	0.000
87	A	241	THR	0	-0.049	-0.030	23.711	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	242	VAL	0	0.009	-0.007	24.607	0.007	0.007	0.000	0.000	0.000	0.000
89	A	243	ALA	0	0.002	0.004	19.943	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	244	ALA	0	-0.009	-0.014	20.640	0.008	0.008	0.000	0.000	0.000	0.000
91	A	245	SER	0	-0.016	-0.007	19.255	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	246	PRO	0	-0.024	-0.028	14.990	0.014	0.014	0.000	0.000	0.000	0.000
93	A	247	ASP	-1	-0.846	-0.924	17.158	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	248	GLY	0	-0.021	-0.003	19.597	0.014	0.014	0.000	0.000	0.000	0.000
95	A	249	LYS	1	0.903	0.991	22.298	0.051	0.051	0.000	0.000	0.000	0.000
96	A	250	TYR	0	0.040	-0.001	23.494	0.006	0.006	0.000	0.000	0.000	0.000
97	A	251	VAL	0	-0.010	0.006	23.494	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	252	VAL	0	0.003	0.005	22.925	0.006	0.006	0.000	0.000	0.000	0.000
99	A	253	THR	0	0.000	-0.017	25.263	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	254	GLY	0	0.061	0.017	27.784	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	255	GLY	0	0.011	0.000	28.840	0.000	0.000	0.000	0.000	0.000	0.000
102	A	256	ARG	1	0.880	0.941	31.049	0.073	0.073	0.000	0.000	0.000	0.000
103	A	257	ASP	-1	-0.794	-0.886	34.050	-0.068	-0.068	0.000	0.000	0.000	0.000
104	A	258	ARG	1	0.875	0.942	32.216	0.072	0.072	0.000	0.000	0.000	0.000
105	A	259	LYS	1	0.815	0.916	32.064	0.062	0.062	0.000	0.000	0.000	0.000
106	A	260	LEU	0	-0.007	0.008	25.113	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	261	ILE	0	-0.021	-0.013	29.013	0.005	0.005	0.000	0.000	0.000	0.000
108	A	262	VAL	0	0.002	0.005	25.793	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	263	TRP	0	0.008	-0.004	28.361	0.010	0.010	0.000	0.000	0.000	0.000
110	A	264	SER	0	0.007	-0.019	28.105	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	265	THR	0	-0.080	-0.064	25.115	0.004	0.004	0.000	0.000	0.000	0.000
112	A	266	GLU	-1	-0.871	-0.904	28.566	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	267	SER	0	0.055	0.030	31.373	0.001	0.001	0.000	0.000	0.000	0.000
114	A	268	LEU	0	-0.068	-0.020	30.674	0.001	0.001	0.000	0.000	0.000	0.000
115	A	269	SER	0	-0.006	-0.009	33.033	0.000	0.000	0.000	0.000	0.000	0.000
116	A	270	PRO	0	0.001	-0.002	32.702	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	271	VAL	0	0.015	0.009	29.560	0.003	0.003	0.000	0.000	0.000	0.000
118	A	272	LYS	1	0.968	0.987	29.760	0.069	0.069	0.000	0.000	0.000	0.000
119	A	273	VAL	0	-0.027	0.003	31.028	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	274	ILE	0	-0.019	-0.012	26.983	0.002	0.002	0.000	0.000	0.000	0.000
121	A	275	PRO	0	0.012	0.014	30.309	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	276	THR	0	-0.003	-0.014	28.779	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	277	LYS	1	0.858	0.921	30.166	0.093	0.093	0.000	0.000	0.000	0.000
124	A	278	ASP	-1	-0.781	-0.879	32.894	-0.086	-0.086	0.000	0.000	0.000	0.000
125	A	279	ARG	1	0.959	0.975	34.805	0.064	0.064	0.000	0.000	0.000	0.000
126	A	280	ARG	1	0.927	0.942	34.425	0.075	0.075	0.000	0.000	0.000	0.000
127	A	281	GLY	0	0.012	0.026	31.157	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	282	GLU	-1	-0.898	-0.949	31.232	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	283	VAL	0	-0.009	-0.008	25.873	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	284	LEU	0	0.028	0.004	26.093	0.007	0.007	0.000	0.000	0.000	0.000
131	A	285	SER	0	-0.038	-0.032	21.302	0.004	0.004	0.000	0.000	0.000	0.000
132	A	286	LEU	0	-0.033	0.006	20.936	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	287	ALA	0	-0.004	-0.005	15.491	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	288	PHE	0	0.010	0.015	15.836	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	289	ARG	1	0.816	0.897	9.417	0.390	0.390	0.000	0.000	0.000	0.000
136	A	290	LYS	1	0.803	0.865	9.472	0.387	0.387	0.000	0.000	0.000	0.000
137	A	291	ASN	0	-0.020	-0.021	10.748	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	292	SER	0	0.050	0.034	12.667	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	293	ASP	-1	-0.760	-0.887	14.809	-0.132	-0.132	0.000	0.000	0.000	0.000
140	A	294	GLN	0	0.014	0.000	14.543	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	295	LEU	0	-0.039	-0.011	16.338	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	296	TYR	0	0.011	-0.007	13.073	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	297	ALA	0	0.040	0.008	18.871	0.004	0.004	0.000	0.000	0.000	0.000
144	A	298	SER	0	-0.001	0.005	21.234	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	299	CYS	0	-0.043	-0.014	23.000	0.014	0.014	0.000	0.000	0.000	0.000
146	A	300	ALA	0	0.052	0.025	26.757	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	301	ASP	-1	-0.770	-0.847	29.515	-0.111	-0.111	0.000	0.000	0.000	0.000
148	A	302	PHE	0	0.008	0.006	27.606	0.002	0.002	0.000	0.000	0.000	0.000
149	A	303	LYS	1	0.833	0.923	25.766	0.102	0.102	0.000	0.000	0.000	0.000
150	A	304	ILE	0	-0.030	-0.014	19.454	0.000	0.000	0.000	0.000	0.000	0.000
151	A	305	ARG	1	0.781	0.860	22.788	0.120	0.120	0.000	0.000	0.000	0.000
152	A	306	THR	0	0.042	0.016	18.678	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	307	TYR	0	0.014	-0.008	20.427	0.019	0.019	0.000	0.000	0.000	0.000
154	A	308	SER	0	0.025	0.030	20.168	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	309	ILE	0	-0.007	-0.018	21.139	0.014	0.014	0.000	0.000	0.000	0.000
156	A	310	ASN	0	-0.073	-0.027	21.011	0.012	0.012	0.000	0.000	0.000	0.000
157	A	311	GLN	0	0.054	0.029	24.127	0.006	0.006	0.000	0.000	0.000	0.000
158	A	312	PHE	0	-0.071	-0.037	25.714	0.005	0.005	0.000	0.000	0.000	0.000
159	A	313	SER	0	0.018	0.016	25.896	0.002	0.002	0.000	0.000	0.000	0.000
160	A	314	GLN	0	-0.025	-0.024	25.168	0.002	0.002	0.000	0.000	0.000	0.000
161	A	315	LEU	0	-0.042	-0.006	20.086	0.005	0.005	0.000	0.000	0.000	0.000
162	A	316	GLU	-1	-0.847	-0.937	19.957	-0.206	-0.206	0.000	0.000	0.000	0.000
163	A	317	ILE	0	-0.073	-0.043	23.801	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	318	LEU	0	0.021	0.034	18.627	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	319	TYR	0	0.060	0.006	22.899	0.011	0.011	0.000	0.000	0.000	0.000
166	A	320	GLY	0	-0.014	-0.041	23.849	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	321	HIS	0	-0.053	-0.009	22.012	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	322	HIS	0	-0.017	-0.015	25.856	0.012	0.012	0.000	0.000	0.000	0.000
169	A	323	ASP	-1	-0.834	-0.911	28.301	-0.098	-0.098	0.000	0.000	0.000	0.000
170	A	324	ILE	0	-0.050	-0.027	27.998	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	325	VAL	0	-0.012	-0.006	22.068	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	326	GLU	-1	-0.895	-0.943	24.662	-0.119	-0.119	0.000	0.000	0.000	0.000
173	A	327	ASP	-1	-0.824	-0.919	20.833	-0.189	-0.189	0.000	0.000	0.000	0.000
174	A	328	ILE	0	-0.009	-0.015	16.789	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	329	SER	0	-0.025	-0.001	13.999	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	330	ALA	0	0.046	0.019	11.381	-0.040	-0.040	0.000	0.000	0.000	0.000
177	A	331	LEU	0	0.015	0.016	6.703	0.065	0.065	0.000	0.000	0.000	0.000
178	A	332	ALA	0	0.079	0.065	5.531	0.134	0.134	0.000	0.000	0.000	0.000
179	A	333	MET	0	-0.028	-0.001	4.457	-0.112	-0.059	-0.001	-0.012	-0.040	0.000
180	A	334	GLU	-1	-0.822	-0.873	7.256	-0.255	-0.255	0.000	0.000	0.000	0.000
181	A	335	ARG	1	0.920	0.944	7.310	1.192	1.192	0.000	0.000	0.000	0.000
182	A	336	CYS	0	-0.049	-0.012	11.378	0.007	0.007	0.000	0.000	0.000	0.000
183	A	337	VAL	0	0.011	0.010	12.493	0.006	0.006	0.000	0.000	0.000	0.000
184	A	338	THR	0	-0.006	-0.011	14.869	0.017	0.017	0.000	0.000	0.000	0.000
185	A	339	VAL	0	-0.011	-0.012	18.626	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	340	GLY	0	0.028	0.014	21.532	0.007	0.007	0.000	0.000	0.000	0.000
187	A	341	ALA	0	0.063	0.038	24.984	0.013	0.013	0.000	0.000	0.000	0.000
188	A	342	ARG	1	0.994	0.996	27.290	0.084	0.084	0.000	0.000	0.000	0.000
189	A	343	ASP	-1	-0.794	-0.853	25.797	-0.155	-0.155	0.000	0.000	0.000	0.000
190	A	344	ARG	1	0.811	0.920	26.376	0.099	0.099	0.000	0.000	0.000	0.000
191	A	345	THR	0	-0.065	-0.056	23.015	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	346	ALA	0	0.029	0.016	18.314	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	347	MET	0	-0.074	-0.030	18.487	0.004	0.004	0.000	0.000	0.000	0.000
194	A	348	LEU	0	-0.017	0.001	10.947	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	349	TRP	0	0.013	-0.025	14.817	0.026	0.026	0.000	0.000	0.000	0.000
196	A	350	LYS	1	0.828	0.909	11.865	0.391	0.391	0.000	0.000	0.000	0.000
197	A	351	ILE	0	0.050	0.010	13.679	0.028	0.028	0.000	0.000	0.000	0.000
198	A	352	PRO	0	0.023	0.023	12.452	0.025	0.025	0.000	0.000	0.000	0.000
199	A	353	ASP	-1	-0.891	-0.937	13.452	-0.433	-0.433	0.000	0.000	0.000	0.000
200	A	354	GLU	-1	-0.917	-0.943	16.347	-0.154	-0.154	0.000	0.000	0.000	0.000
201	A	355	THR	0	-0.028	-0.006	16.755	0.003	0.003	0.000	0.000	0.000	0.000
202	A	356	ARG	1	0.939	0.952	16.927	0.171	0.171	0.000	0.000	0.000	0.000
203	A	357	LEU	0	-0.047	-0.004	14.778	0.024	0.024	0.000	0.000	0.000	0.000
204	A	358	THR	0	0.034	0.009	17.723	0.003	0.003	0.000	0.000	0.000	0.000
205	A	359	PHE	0	-0.079	-0.032	15.116	0.007	0.007	0.000	0.000	0.000	0.000
206	A	360	ARG	1	0.982	0.992	20.704	0.151	0.151	0.000	0.000	0.000	0.000
207	A	361	GLY	0	0.040	0.027	24.200	0.000	0.000	0.000	0.000	0.000	0.000
208	A	362	GLY	0	-0.026	-0.024	25.915	0.005	0.005	0.000	0.000	0.000	0.000
209	A	363	ASP	-1	-0.873	-0.925	27.878	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	364	GLU	-1	-0.809	-0.894	30.822	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	365	PRO	0	0.051	0.006	34.487	0.001	0.001	0.000	0.000	0.000	0.000
212	A	366	GLN	0	0.045	0.026	35.686	0.005	0.005	0.000	0.000	0.000	0.000
213	A	367	LYS	1	0.878	0.930	34.688	0.067	0.067	0.000	0.000	0.000	0.000
214	A	368	LEU	0	-0.049	-0.032	30.042	0.001	0.001	0.000	0.000	0.000	0.000
215	A	369	LEU	0	0.041	0.020	34.030	0.002	0.002	0.000	0.000	0.000	0.000
216	A	370	ARG	1	0.985	0.991	37.089	0.048	0.048	0.000	0.000	0.000	0.000
217	A	371	ARG	1	0.890	0.946	29.569	0.066	0.066	0.000	0.000	0.000	0.000
218	A	372	TRP	0	-0.012	-0.014	33.064	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	373	MET	0	-0.003	-0.002	35.367	0.003	0.003	0.000	0.000	0.000	0.000
220	A	374	LYS	1	0.895	0.963	32.467	0.045	0.045	0.000	0.000	0.000	0.000
221	A	375	GLU	-1	-0.957	-0.955	34.885	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	396	PHE	0	0.000	-0.018	33.640	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	397	PHE	0	0.044	0.027	33.324	0.001	0.001	0.000	0.000	0.000	0.000
224	A	398	CYS	0	-0.010	-0.012	32.990	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	399	GLU	-1	-0.784	-0.862	26.929	-0.121	-0.121	0.000	0.000	0.000	0.000
226	A	400	GLY	0	-0.020	-0.009	31.313	0.001	0.001	0.000	0.000	0.000	0.000
227	A	401	SER	0	-0.051	-0.056	28.673	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	402	ILE	0	-0.035	-0.014	22.424	0.001	0.001	0.000	0.000	0.000	0.000
229	A	403	ASP	-1	-0.787	-0.873	24.906	-0.118	-0.118	0.000	0.000	0.000	0.000
230	A	404	VAL	0	-0.048	-0.028	21.520	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	405	VAL	0	-0.006	-0.014	15.962	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	406	SER	0	0.007	-0.006	15.078	0.004	0.004	0.000	0.000	0.000	0.000
233	A	407	MET	0	-0.047	-0.006	8.072	0.022	0.022	0.000	0.000	0.000	0.000
234	A	408	VAL	0	0.032	0.025	9.716	0.011	0.011	0.000	0.000	0.000	0.000
235	A	409	ASP	-1	-0.747	-0.869	4.988	-1.384	-1.336	-0.001	-0.018	-0.029	0.000
236	A	410	ASP	-1	-0.803	-0.883	2.823	-4.887	-2.953	0.516	-1.147	-1.304	-0.011
237	A	411	PHE	0	-0.016	-0.029	3.419	0.599	0.893	0.004	-0.065	-0.233	0.000
238	A	412	HIS	1	0.835	0.893	7.976	0.966	0.966	0.000	0.000	0.000	0.000
239	A	413	PHE	0	0.009	0.009	10.323	-0.091	-0.091	0.000	0.000	0.000	0.000
240	A	414	ILE	0	0.021	0.016	13.060	0.049	0.049	0.000	0.000	0.000	0.000
241	A	415	THR	0	0.058	0.028	16.543	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	416	GLY	0	-0.017	-0.012	19.768	0.014	0.014	0.000	0.000	0.000	0.000
243	A	417	SER	0	-0.017	-0.012	23.179	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	418	ASP	-1	-0.778	-0.893	26.513	-0.084	-0.084	0.000	0.000	0.000	0.000
245	A	419	ASN	0	0.003	-0.027	28.999	0.002	0.002	0.000	0.000	0.000	0.000
246	A	420	GLY	0	0.037	0.013	28.911	0.006	0.006	0.000	0.000	0.000	0.000
247	A	421	ASN	0	-0.057	-0.027	25.609	0.010	0.010	0.000	0.000	0.000	0.000
248	A	422	ILE	0	0.005	0.007	20.732	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	423	CYS	0	-0.058	-0.021	20.991	0.013	0.013	0.000	0.000	0.000	0.000
250	A	424	LEU	0	0.040	0.023	14.108	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	425	TRP	0	0.017	-0.008	15.681	0.032	0.032	0.000	0.000	0.000	0.000
252	A	426	SER	0	-0.017	-0.015	12.370	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	427	LEU	0	0.034	0.000	9.556	0.057	0.057	0.000	0.000	0.000	0.000
254	A	428	ALA	0	-0.007	0.012	13.252	0.039	0.039	0.000	0.000	0.000	0.000
255	A	429	LYS	1	0.917	0.962	15.138	0.185	0.185	0.000	0.000	0.000	0.000
256	A	430	LYS	1	0.905	0.948	18.258	0.209	0.209	0.000	0.000	0.000	0.000
257	A	431	LYS	1	0.842	0.899	20.996	0.117	0.117	0.000	0.000	0.000	0.000
258	A	432	PRO	0	0.030	0.020	19.706	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	433	ILE	0	-0.101	-0.049	16.304	0.018	0.018	0.000	0.000	0.000	0.000
260	A	434	PHE	0	0.041	0.013	19.632	0.019	0.019	0.000	0.000	0.000	0.000
261	A	435	THR	0	-0.034	-0.025	21.289	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	436	GLU	-1	-0.872	-0.905	23.877	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	437	ARG	1	0.958	0.964	25.541	0.074	0.074	0.000	0.000	0.000	0.000
264	A	438	ILE	0	0.005	0.008	28.731	0.005	0.005	0.000	0.000	0.000	0.000
265	A	439	ALA	0	0.041	0.039	26.156	0.006	0.006	0.000	0.000	0.000	0.000
266	A	440	HIS	1	0.770	0.866	26.009	0.072	0.072	0.000	0.000	0.000	0.000
267	A	441	GLY	0	0.013	0.025	30.388	0.004	0.004	0.000	0.000	0.000	0.000
268	A	442	ILE	0	0.003	-0.014	33.656	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	443	LEU	0	-0.009	0.008	36.654	0.002	0.002	0.000	0.000	0.000	0.000
270	A	469	LEU	0	0.035	0.002	44.030	0.000	0.000	0.000	0.000	0.000	0.000
271	A	470	LEU	0	-0.022	-0.001	39.673	0.000	0.000	0.000	0.000	0.000	0.000
272	A	471	GLN	0	0.043	0.013	38.289	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	472	PRO	0	-0.021	0.009	32.926	0.002	0.002	0.000	0.000	0.000	0.000
274	A	473	PHE	0	-0.026	-0.009	31.979	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	474	TRP	0	0.006	0.001	29.991	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	475	ILE	0	-0.061	0.005	23.733	0.005	0.005	0.000	0.000	0.000	0.000
277	A	476	THR	0	-0.004	-0.017	26.594	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	477	SER	0	-0.022	-0.024	23.612	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	478	LEU	0	0.008	0.000	18.605	0.011	0.011	0.000	0.000	0.000	0.000
280	A	479	TYR	0	-0.022	-0.001	15.175	-0.031	-0.031	0.000	0.000	0.000	0.000
281	A	480	ALA	0	0.038	0.018	12.891	0.033	0.033	0.000	0.000	0.000	0.000
282	A	481	ILE	0	-0.027	0.004	11.514	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	482	PRO	0	0.040	0.019	8.263	0.000	0.000	0.000	0.000	0.000	0.000
284	A	483	TYR	0	-0.062	-0.066	3.436	0.017	0.632	0.092	-0.218	-0.489	-0.002
285	A	484	SER	0	0.001	0.000	7.212	0.294	0.294	0.000	0.000	0.000	0.000
286	A	485	ASN	0	0.029	0.002	10.718	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	486	VAL	0	0.019	0.041	13.486	0.000	0.000	0.000	0.000	0.000	0.000
288	A	487	PHE	0	-0.036	-0.015	14.842	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	488	ILE	0	0.009	0.001	17.093	0.023	0.023	0.000	0.000	0.000	0.000
290	A	489	SER	0	0.059	0.035	20.411	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	490	GLY	0	-0.013	-0.018	22.989	0.014	0.014	0.000	0.000	0.000	0.000
292	A	491	SER	0	0.014	-0.017	26.209	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	492	TRP	0	0.050	0.015	29.451	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	493	SER	0	0.042	0.036	31.993	0.002	0.002	0.000	0.000	0.000	0.000
295	A	494	GLY	0	-0.035	-0.018	33.072	0.004	0.004	0.000	0.000	0.000	0.000
296	A	495	SER	0	-0.065	-0.057	30.415	0.003	0.003	0.000	0.000	0.000	0.000
297	A	496	LEU	0	-0.020	-0.010	24.748	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	497	LYS	1	0.836	0.930	25.434	0.048	0.048	0.000	0.000	0.000	0.000
299	A	498	VAL	0	0.010	0.003	20.404	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	499	TRP	0	0.032	0.007	19.828	0.011	0.011	0.000	0.000	0.000	0.000
301	A	500	LYS	1	0.886	0.917	17.904	-0.078	-0.078	0.000	0.000	0.000	0.000
302	A	501	ILE	0	-0.069	-0.051	13.188	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	502	SER	0	0.023	-0.001	16.321	0.026	0.026	0.000	0.000	0.000	0.000
304	A	503	ASP	-1	-0.822	-0.921	14.466	0.100	0.100	0.000	0.000	0.000	0.000
305	A	504	ASN	0	-0.014	-0.008	13.947	0.012	0.012	0.000	0.000	0.000	0.000
306	A	505	LEU	0	-0.077	-0.048	10.880	-0.054	-0.054	0.000	0.000	0.000	0.000
307	A	506	ARG	1	0.939	0.963	14.445	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	507	SER	0	0.004	0.000	17.713	0.002	0.002	0.000	0.000	0.000	0.000
309	A	508	PHE	0	-0.058	-0.018	18.037	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	509	GLU	-1	-0.891	-0.932	19.845	0.006	0.006	0.000	0.000	0.000	0.000
311	A	510	LEU	0	-0.029	-0.014	22.161	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	511	LEU	0	0.005	0.010	19.883	0.008	0.008	0.000	0.000	0.000	0.000
313	A	512	GLY	0	0.043	0.008	24.142	0.008	0.008	0.000	0.000	0.000	0.000
314	A	513	GLU	-1	-0.824	-0.886	26.236	-0.042	-0.042	0.000	0.000	0.000	0.000
315	A	514	LEU	0	0.004	0.017	24.957	0.005	0.005	0.000	0.000	0.000	0.000
316	A	515	SER	0	0.070	0.018	29.042	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	516	GLY	0	0.003	0.008	32.075	0.000	0.000	0.000	0.000	0.000	0.000
318	A	517	ALA	0	-0.044	-0.018	29.825	0.000	0.000	0.000	0.000	0.000	0.000
319	A	518	LYS	1	0.910	0.966	31.819	0.022	0.022	0.000	0.000	0.000	0.000
320	A	519	GLY	0	0.047	0.027	34.232	0.000	0.000	0.000	0.000	0.000	0.000
321	A	520	VAL	0	0.044	0.012	31.382	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	521	VAL	0	-0.028	-0.007	26.230	0.000	0.000	0.000	0.000	0.000	0.000
323	A	522	THR	0	-0.018	0.002	27.960	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	523	LYS	1	0.941	0.967	20.403	0.160	0.160	0.000	0.000	0.000	0.000
325	A	524	ILE	0	0.003	0.014	20.670	0.013	0.013	0.000	0.000	0.000	0.000
326	A	525	GLN	0	-0.013	-0.009	18.155	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	526	VAL	0	0.004	-0.005	17.026	0.013	0.013	0.000	0.000	0.000	0.000
328	A	527	VAL	0	-0.001	0.011	17.248	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	528	GLU	-1	-0.826	-0.895	14.329	0.059	0.059	0.000	0.000	0.000	0.000
330	A	529	SER	0	-0.018	-0.010	18.874	0.001	0.001	0.000	0.000	0.000	0.000
331	A	530	GLY	0	0.077	0.033	20.887	0.007	0.007	0.000	0.000	0.000	0.000
332	A	531	LYS	1	0.823	0.892	21.718	-0.067	-0.067	0.000	0.000	0.000	0.000
333	A	532	HIS	0	0.113	0.058	24.955	0.009	0.009	0.000	0.000	0.000	0.000
334	A	533	GLY	0	0.039	0.033	26.570	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	534	LYS	1	0.818	0.916	21.770	-0.105	-0.105	0.000	0.000	0.000	0.000
336	A	535	GLU	-1	-0.851	-0.933	18.249	0.117	0.117	0.000	0.000	0.000	0.000
337	A	536	LYS	1	0.812	0.896	20.920	-0.051	-0.051	0.000	0.000	0.000	0.000
338	A	537	PHE	0	0.038	0.023	15.790	-0.009	-0.009	0.000	0.000	0.000	0.000
339	A	538	ARG	1	0.780	0.871	20.903	0.008	0.008	0.000	0.000	0.000	0.000
340	A	539	ILE	0	0.002	0.007	21.384	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	540	LEU	0	-0.022	-0.019	22.702	0.007	0.007	0.000	0.000	0.000	0.000
342	A	541	ALA	0	0.022	0.001	23.704	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	542	SER	0	-0.002	-0.002	26.146	0.007	0.007	0.000	0.000	0.000	0.000
344	A	543	ILE	0	-0.059	-0.024	28.578	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	544	ALA	0	-0.015	0.012	31.667	0.004	0.004	0.000	0.000	0.000	0.000
346	A	545	LYS	1	0.950	0.962	34.288	0.036	0.036	0.000	0.000	0.000	0.000
347	A	546	GLU	-1	-0.833	-0.903	36.037	-0.052	-0.052	0.000	0.000	0.000	0.000
348	A	547	HIS	0	0.063	0.031	29.782	0.001	0.001	0.000	0.000	0.000	0.000
349	A	548	ARG	1	0.811	0.884	25.484	0.123	0.123	0.000	0.000	0.000	0.000
350	A	549	LEU	0	-0.002	-0.001	28.381	0.003	0.003	0.000	0.000	0.000	0.000
351	A	550	GLY	0	0.011	0.009	32.440	0.002	0.002	0.000	0.000	0.000	0.000
352	A	551	ARG	1	0.838	0.927	31.329	0.088	0.088	0.000	0.000	0.000	0.000
353	A	552	TRP	0	0.043	0.010	35.580	0.001	0.001	0.000	0.000	0.000	0.000
354	A	553	ILE	0	-0.029	-0.014	34.176	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	554	ALA	0	0.023	0.027	38.389	0.002	0.002	0.000	0.000	0.000	0.000
356	A	555	ASN	0	-0.037	-0.037	40.147	0.000	0.000	0.000	0.000	0.000	0.000
357	A	556	VAL	0	0.056	0.049	36.579	0.000	0.000	0.000	0.000	0.000	0.000
358	A	557	SER	0	0.003	0.002	38.842	0.003	0.003	0.000	0.000	0.000	0.000
359	A	558	GLY	0	0.016	-0.002	38.249	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	559	ALA	0	-0.002	0.002	37.996	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	560	ARG	1	0.782	0.887	33.521	0.036	0.036	0.000	0.000	0.000	0.000
362	A	561	ASN	0	0.058	0.024	35.835	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	562	GLY	0	-0.030	-0.024	34.125	0.004	0.004	0.000	0.000	0.000	0.000
364	A	563	ILE	0	0.002	0.009	28.414	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	564	TYR	0	-0.048	-0.027	27.521	0.006	0.006	0.000	0.000	0.000	0.000
366	A	565	SER	0	0.042	0.006	27.348	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	566	ALA	0	-0.032	-0.010	25.874	0.003	0.003	0.000	0.000	0.000	0.000
368	A	567	VAL	0	-0.028	-0.009	25.167	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	568	ILE	0	0.015	0.004	22.893	0.000	0.000	0.000	0.000	0.000	0.000
370	A	569	ASP	-1	-0.753	-0.852	23.313	0.050	0.050	0.000	0.000	0.000	0.000
371	A	570	GLN	0	0.027	0.031	20.609	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:130:GLY)