FMO DATABASE

FMODB ID: 6GN3Z

Calculation Name: 4J0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0W

Chain ID: A

ChEMBL ID:

UniProt ID: O43818

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	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	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5171216.226569
FMO2-HF: Nuclear repulsion	5043160.568218
FMO2-HF: Total energy	-128055.658351
FMO2-MP2: Total energy	-128427.700816

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:133:GLY)

Summations of interaction energy for fragment #1(A:133: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.
-1.553	-0.121	0.087	-0.485	-1.034	0.002

Interaction energy analysis for fragmet #1(A:133:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.018

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	135	GLU	-1	-0.833	-0.941	3.815	-0.968	-0.022	-0.006	-0.336	-0.604	0.002
4	A	136	ALA	0	-0.044	-0.036	6.364	0.326	0.326	0.000	0.000	0.000	0.000
5	A	137	ALA	0	-0.067	-0.034	9.655	0.098	0.098	0.000	0.000	0.000	0.000
6	A	138	ASP	-1	-0.819	-0.895	6.462	-1.531	-1.531	0.000	0.000	0.000	0.000
7	A	139	ILE	0	-0.077	-0.028	7.700	0.163	0.163	0.000	0.000	0.000	0.000
8	A	140	ARG	1	0.884	0.942	10.880	0.540	0.540	0.000	0.000	0.000	0.000
9	A	141	VAL	0	0.004	-0.005	14.544	0.015	0.015	0.000	0.000	0.000	0.000
10	A	142	LEU	0	-0.013	0.006	16.727	0.047	0.047	0.000	0.000	0.000	0.000
11	A	143	ARG	1	0.967	0.976	19.913	0.210	0.210	0.000	0.000	0.000	0.000
12	A	144	GLY	0	0.017	-0.022	22.944	0.009	0.009	0.000	0.000	0.000	0.000
13	A	145	HIS	0	0.011	0.051	23.848	0.003	0.003	0.000	0.000	0.000	0.000
14	A	146	GLN	0	-0.035	-0.020	26.648	0.003	0.003	0.000	0.000	0.000	0.000
15	A	147	LEU	0	-0.052	-0.031	27.908	0.004	0.004	0.000	0.000	0.000	0.000
16	A	148	SER	0	0.029	0.009	24.357	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	149	ILE	0	0.020	0.030	21.249	0.013	0.013	0.000	0.000	0.000	0.000
18	A	150	THR	0	-0.070	-0.068	23.275	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	151	CYS	0	-0.039	0.003	22.690	0.004	0.004	0.000	0.000	0.000	0.000
20	A	152	LEU	0	0.032	0.016	17.995	0.003	0.003	0.000	0.000	0.000	0.000
21	A	153	VAL	0	-0.034	-0.006	21.689	0.003	0.003	0.000	0.000	0.000	0.000
22	A	154	VAL	0	0.054	0.027	17.637	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	155	THR	0	-0.050	-0.033	21.068	0.009	0.009	0.000	0.000	0.000	0.000
24	A	156	PRO	0	0.052	0.018	21.947	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	157	ASP	-1	-0.816	-0.876	22.330	-0.134	-0.134	0.000	0.000	0.000	0.000
26	A	158	ASP	-1	-0.782	-0.880	17.988	-0.217	-0.217	0.000	0.000	0.000	0.000
27	A	159	SER	0	-0.055	-0.035	19.412	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	160	ALA	0	-0.022	-0.031	22.069	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	161	ILE	0	0.003	0.016	17.699	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	162	PHE	0	-0.007	-0.002	22.129	0.012	0.012	0.000	0.000	0.000	0.000
31	A	163	SER	0	0.003	-0.024	22.390	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	164	ALA	0	0.057	0.025	24.256	0.014	0.014	0.000	0.000	0.000	0.000
33	A	165	ALA	0	0.036	0.023	25.451	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	166	LYS	1	0.811	0.904	27.334	0.125	0.125	0.000	0.000	0.000	0.000
35	A	167	ASP	-1	-0.785	-0.873	29.102	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	168	CYS	0	-0.128	-0.066	31.329	0.009	0.009	0.000	0.000	0.000	0.000
37	A	169	SER	0	-0.043	-0.012	30.053	0.003	0.003	0.000	0.000	0.000	0.000
38	A	170	ILE	0	0.039	0.003	28.234	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	171	ILE	0	-0.064	-0.022	25.939	0.008	0.008	0.000	0.000	0.000	0.000
40	A	172	LYS	1	0.917	0.973	26.012	0.107	0.107	0.000	0.000	0.000	0.000
41	A	173	TRP	0	-0.017	-0.045	22.046	0.006	0.006	0.000	0.000	0.000	0.000
42	A	174	SER	0	0.009	0.010	22.969	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	175	VAL	0	0.033	0.020	16.696	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	176	GLU	-1	-0.917	-0.949	18.087	-0.195	-0.195	0.000	0.000	0.000	0.000
45	A	177	SER	0	0.042	0.025	19.387	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	178	GLY	0	-0.002	-0.006	20.480	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	179	ARG	1	0.926	0.959	20.990	0.140	0.140	0.000	0.000	0.000	0.000
48	A	180	LYS	1	0.852	0.924	24.772	0.150	0.150	0.000	0.000	0.000	0.000
49	A	181	LEU	0	-0.015	-0.013	25.667	0.008	0.008	0.000	0.000	0.000	0.000
50	A	182	HIS	0	0.046	0.018	28.821	0.008	0.008	0.000	0.000	0.000	0.000
51	A	183	VAL	0	-0.028	-0.016	29.773	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	184	ILE	0	0.013	0.023	31.853	0.007	0.007	0.000	0.000	0.000	0.000
53	A	185	PRO	0	0.007	0.001	33.251	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	186	ARG	1	0.957	0.982	35.327	0.077	0.077	0.000	0.000	0.000	0.000
55	A	187	ALA	0	0.049	0.035	36.486	0.003	0.003	0.000	0.000	0.000	0.000
56	A	188	LYS	1	0.800	0.852	39.817	0.066	0.066	0.000	0.000	0.000	0.000
57	A	189	LYS	1	0.892	0.982	42.155	0.054	0.054	0.000	0.000	0.000	0.000
58	A	190	GLY	0	0.031	0.004	45.251	0.000	0.000	0.000	0.000	0.000	0.000
59	A	191	ALA	0	-0.002	-0.013	48.754	0.001	0.001	0.000	0.000	0.000	0.000
60	A	192	GLU	-1	-0.921	-0.959	48.912	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	193	GLY	0	0.092	0.046	48.756	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	194	LYS	1	0.879	0.940	45.959	0.046	0.046	0.000	0.000	0.000	0.000
63	A	195	PRO	0	0.003	0.005	41.843	0.000	0.000	0.000	0.000	0.000	0.000
64	A	196	PRO	0	0.017	0.028	39.565	0.000	0.000	0.000	0.000	0.000	0.000
65	A	197	GLY	0	0.060	0.023	37.058	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	198	HIS	0	0.006	0.018	33.988	0.001	0.001	0.000	0.000	0.000	0.000
67	A	199	SER	0	-0.001	-0.010	36.911	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	200	SER	0	-0.029	-0.038	36.675	0.001	0.001	0.000	0.000	0.000	0.000
69	A	201	HIS	0	0.043	0.003	31.228	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	202	VAL	0	0.075	0.052	29.151	0.005	0.005	0.000	0.000	0.000	0.000
71	A	203	LEU	0	-0.074	-0.025	28.759	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	204	CYS	0	-0.017	0.018	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	205	MET	0	0.016	-0.005	25.611	0.007	0.007	0.000	0.000	0.000	0.000
74	A	206	ALA	0	-0.005	0.018	26.594	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	207	ILE	0	-0.001	-0.001	25.223	0.002	0.002	0.000	0.000	0.000	0.000
76	A	208	SER	0	0.015	0.017	27.945	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	209	SER	0	0.037	0.001	27.456	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	210	ASP	-1	-0.792	-0.870	27.978	-0.076	-0.076	0.000	0.000	0.000	0.000
79	A	211	GLY	0	-0.019	-0.008	28.502	0.000	0.000	0.000	0.000	0.000	0.000
80	A	212	LYS	1	0.848	0.942	29.200	0.061	0.061	0.000	0.000	0.000	0.000
81	A	213	TYR	0	0.035	0.004	32.463	0.000	0.000	0.000	0.000	0.000	0.000
82	A	214	LEU	0	-0.029	-0.009	27.978	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	215	ALA	0	0.024	0.014	30.715	0.007	0.007	0.000	0.000	0.000	0.000
84	A	216	SER	0	0.006	-0.023	30.488	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	217	GLY	0	0.043	0.029	31.387	0.007	0.007	0.000	0.000	0.000	0.000
86	A	218	ASP	-1	-0.738	-0.860	32.118	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	219	ARG	1	0.918	0.950	31.676	0.086	0.086	0.000	0.000	0.000	0.000
88	A	220	SER	0	-0.065	-0.011	36.381	0.003	0.003	0.000	0.000	0.000	0.000
89	A	221	LYS	1	0.870	0.958	38.262	0.055	0.055	0.000	0.000	0.000	0.000
90	A	222	LEU	0	-0.036	0.001	38.272	0.003	0.003	0.000	0.000	0.000	0.000
91	A	223	ILE	0	0.046	0.021	34.669	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	224	LEU	0	-0.074	-0.026	35.631	0.004	0.004	0.000	0.000	0.000	0.000
93	A	225	ILE	0	0.023	0.018	34.990	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	226	TRP	0	0.007	-0.030	33.259	0.004	0.004	0.000	0.000	0.000	0.000
95	A	227	GLU	-1	-0.831	-0.904	34.621	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	228	ALA	0	0.010	0.006	29.738	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	229	GLN	0	0.020	0.003	31.037	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	230	SER	0	0.037	0.002	32.461	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	231	CYS	0	-0.046	-0.014	32.003	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	232	GLN	0	-0.017	0.012	34.486	0.001	0.001	0.000	0.000	0.000	0.000
101	A	233	HIS	0	-0.048	-0.035	37.740	0.000	0.000	0.000	0.000	0.000	0.000
102	A	234	LEU	0	-0.015	-0.006	37.858	0.003	0.003	0.000	0.000	0.000	0.000
103	A	235	TYR	0	0.042	0.022	39.932	0.004	0.004	0.000	0.000	0.000	0.000
104	A	236	THR	0	-0.015	-0.012	39.739	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	237	PHE	0	0.024	0.028	38.298	0.003	0.003	0.000	0.000	0.000	0.000
106	A	238	THR	0	-0.024	-0.020	40.794	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.070	0.019	43.341	0.001	0.001	0.000	0.000	0.000	0.000
108	A	240	HIS	0	-0.022	0.027	37.797	0.000	0.000	0.000	0.000	0.000	0.000
109	A	241	ARG	1	0.902	0.930	41.423	0.039	0.039	0.000	0.000	0.000	0.000
110	A	242	ASP	-1	-0.842	-0.920	39.109	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	243	ALA	0	-0.085	-0.051	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	244	VAL	0	-0.011	0.009	33.222	0.001	0.001	0.000	0.000	0.000	0.000
113	A	245	SER	0	-0.049	-0.061	30.896	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	246	GLY	0	0.021	0.004	28.948	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	247	LEU	0	-0.037	-0.037	28.718	0.007	0.007	0.000	0.000	0.000	0.000
116	A	248	ALA	0	0.046	0.029	27.919	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	249	PHE	0	0.006	0.003	29.249	0.007	0.007	0.000	0.000	0.000	0.000
118	A	250	ARG	1	0.890	0.970	29.859	0.044	0.044	0.000	0.000	0.000	0.000
119	A	251	ARG	1	0.944	0.963	24.227	0.090	0.090	0.000	0.000	0.000	0.000
120	A	252	GLY	0	0.006	-0.011	30.209	0.005	0.005	0.000	0.000	0.000	0.000
121	A	253	THR	0	-0.031	-0.012	32.493	0.005	0.005	0.000	0.000	0.000	0.000
122	A	254	HIS	0	-0.028	-0.046	33.892	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	255	GLN	0	0.036	0.028	35.959	0.000	0.000	0.000	0.000	0.000	0.000
124	A	256	LEU	0	-0.045	-0.025	32.518	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	257	TYR	0	0.036	0.010	32.327	0.004	0.004	0.000	0.000	0.000	0.000
126	A	258	SER	0	-0.009	-0.034	32.787	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	259	THR	0	0.009	-0.005	31.794	0.005	0.005	0.000	0.000	0.000	0.000
128	A	260	SER	0	0.017	0.004	34.096	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	261	HIS	0	0.053	0.015	32.133	0.002	0.002	0.000	0.000	0.000	0.000
130	A	262	ASP	-1	-0.799	-0.879	36.682	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	263	ARG	1	0.906	0.956	37.852	0.045	0.045	0.000	0.000	0.000	0.000
132	A	264	SER	0	-0.075	-0.033	38.841	0.002	0.002	0.000	0.000	0.000	0.000
133	A	265	VAL	0	0.044	0.022	35.207	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	266	LYS	1	0.826	0.908	37.192	0.050	0.050	0.000	0.000	0.000	0.000
135	A	267	VAL	0	0.046	0.031	37.306	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	268	TRP	0	-0.023	-0.043	37.085	0.004	0.004	0.000	0.000	0.000	0.000
137	A	269	ASN	0	0.037	0.013	38.697	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	270	VAL	0	-0.008	-0.013	35.949	0.001	0.001	0.000	0.000	0.000	0.000
139	A	271	ALA	0	-0.024	0.000	39.145	0.000	0.000	0.000	0.000	0.000	0.000
140	A	272	GLU	-1	-0.954	-0.974	40.972	-0.037	-0.037	0.000	0.000	0.000	0.000
141	A	273	ASN	0	-0.051	-0.016	42.065	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	274	SER	0	0.033	0.017	43.138	0.001	0.001	0.000	0.000	0.000	0.000
143	A	275	TYR	0	-0.034	0.008	42.657	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	276	VAL	0	-0.016	-0.001	42.187	0.002	0.002	0.000	0.000	0.000	0.000
145	A	277	GLU	-1	-0.886	-0.950	42.194	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	278	THR	0	-0.028	-0.044	41.904	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	279	LEU	0	0.030	0.036	38.606	0.002	0.002	0.000	0.000	0.000	0.000
148	A	280	PHE	0	0.020	-0.012	40.650	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	281	GLY	0	0.054	0.014	40.021	0.001	0.001	0.000	0.000	0.000	0.000
150	A	282	HIS	0	-0.046	0.014	33.329	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	283	GLN	0	0.000	-0.006	38.128	0.000	0.000	0.000	0.000	0.000	0.000
152	A	284	ASP	-1	-0.850	-0.912	36.081	-0.047	-0.047	0.000	0.000	0.000	0.000
153	A	285	ALA	0	-0.057	-0.026	35.023	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	286	VAL	0	-0.021	0.007	31.744	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	287	ALA	0	-0.017	0.014	28.058	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	288	ALA	0	-0.027	-0.023	25.903	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	289	LEU	0	-0.026	-0.017	27.468	0.008	0.008	0.000	0.000	0.000	0.000
158	A	290	ASP	-1	-0.813	-0.894	23.773	-0.119	-0.119	0.000	0.000	0.000	0.000
159	A	291	ALA	0	-0.013	-0.022	26.964	0.010	0.010	0.000	0.000	0.000	0.000
160	A	292	LEU	0	0.016	0.015	24.133	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	293	SER	0	-0.056	-0.043	28.214	0.002	0.002	0.000	0.000	0.000	0.000
162	A	294	ARG	1	0.909	0.970	31.071	0.041	0.041	0.000	0.000	0.000	0.000
163	A	295	GLU	-1	-0.922	-0.944	33.473	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	296	CYS	0	-0.065	-0.041	33.132	0.003	0.003	0.000	0.000	0.000	0.000
165	A	297	CYS	0	-0.001	0.014	31.061	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	298	VAL	0	-0.001	0.001	26.975	0.005	0.005	0.000	0.000	0.000	0.000
167	A	299	THR	0	-0.002	-0.028	29.348	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	300	ALA	0	-0.002	0.007	26.851	0.004	0.004	0.000	0.000	0.000	0.000
169	A	301	GLY	0	0.035	-0.004	28.987	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	302	GLY	0	0.030	0.027	29.915	0.002	0.002	0.000	0.000	0.000	0.000
171	A	303	ARG	1	0.882	0.918	30.921	0.051	0.051	0.000	0.000	0.000	0.000
172	A	304	ASP	-1	-0.776	-0.847	33.657	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	305	GLY	0	0.049	0.036	31.750	0.003	0.003	0.000	0.000	0.000	0.000
174	A	306	THR	0	-0.096	-0.074	32.537	0.003	0.003	0.000	0.000	0.000	0.000
175	A	307	VAL	0	0.017	0.007	27.465	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	308	ARG	1	0.835	0.920	30.765	0.045	0.045	0.000	0.000	0.000	0.000
177	A	309	VAL	0	0.009	0.003	31.055	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	310	TRP	0	-0.031	-0.037	33.527	0.006	0.006	0.000	0.000	0.000	0.000
179	A	311	LYS	1	0.918	0.947	35.151	0.030	0.030	0.000	0.000	0.000	0.000
180	A	312	ILE	0	0.032	0.016	36.457	0.002	0.002	0.000	0.000	0.000	0.000
181	A	313	PRO	0	0.039	0.042	39.321	0.001	0.001	0.000	0.000	0.000	0.000
182	A	314	GLU	-1	-0.953	-0.993	39.953	-0.027	-0.027	0.000	0.000	0.000	0.000
183	A	315	GLU	-1	-0.973	-0.966	42.818	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	316	SER	0	-0.047	-0.014	40.982	0.001	0.001	0.000	0.000	0.000	0.000
185	A	317	GLN	0	-0.010	-0.031	38.188	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	318	LEU	0	-0.042	-0.014	35.039	0.003	0.003	0.000	0.000	0.000	0.000
187	A	319	VAL	0	0.010	0.009	35.313	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	320	PHE	0	-0.052	-0.021	30.354	0.004	0.004	0.000	0.000	0.000	0.000
189	A	321	TYR	0	0.058	0.023	32.924	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	322	GLY	0	-0.030	-0.046	29.213	0.003	0.003	0.000	0.000	0.000	0.000
191	A	323	HIS	0	-0.063	0.008	23.243	0.002	0.002	0.000	0.000	0.000	0.000
192	A	324	GLN	0	0.029	0.022	27.520	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	325	GLY	0	0.036	0.040	28.127	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	326	SER	0	-0.104	-0.091	28.803	0.003	0.003	0.000	0.000	0.000	0.000
195	A	327	ILE	0	0.000	-0.002	26.187	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	328	ASP	-1	-0.802	-0.889	24.654	-0.083	-0.083	0.000	0.000	0.000	0.000
197	A	329	CYS	0	-0.118	-0.030	21.261	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	330	ILE	0	-0.009	-0.020	22.821	0.008	0.008	0.000	0.000	0.000	0.000
199	A	331	HIS	0	-0.006	0.001	19.790	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	332	LEU	0	-0.039	-0.015	21.883	0.009	0.009	0.000	0.000	0.000	0.000
201	A	333	ILE	0	-0.012	0.006	18.938	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	334	ASN	0	0.076	0.025	21.014	0.002	0.002	0.000	0.000	0.000	0.000
203	A	335	GLU	-1	-0.749	-0.881	24.015	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	336	GLU	-1	-0.937	-0.962	26.927	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	337	HIS	1	0.852	0.925	23.542	0.040	0.040	0.000	0.000	0.000	0.000
206	A	338	MET	0	0.026	0.035	22.795	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	339	VAL	0	0.034	0.024	17.814	0.010	0.010	0.000	0.000	0.000	0.000
208	A	340	SER	0	-0.013	-0.031	21.113	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	341	GLY	0	0.032	-0.009	20.943	0.002	0.002	0.000	0.000	0.000	0.000
210	A	342	ALA	0	0.006	0.007	21.672	0.000	0.000	0.000	0.000	0.000	0.000
211	A	343	ASP	-1	-0.878	-0.950	23.270	-0.069	-0.069	0.000	0.000	0.000	0.000
212	A	344	ASP	-1	-0.779	-0.866	25.365	-0.050	-0.050	0.000	0.000	0.000	0.000
213	A	345	GLY	0	-0.014	-0.013	21.306	0.005	0.005	0.000	0.000	0.000	0.000
214	A	346	SER	0	-0.073	-0.060	20.326	0.000	0.000	0.000	0.000	0.000	0.000
215	A	347	VAL	0	0.002	0.001	17.010	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	348	ALA	0	-0.025	-0.005	20.169	0.014	0.014	0.000	0.000	0.000	0.000
217	A	349	LEU	0	0.024	0.018	18.467	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	350	TRP	0	0.020	-0.016	22.479	0.014	0.014	0.000	0.000	0.000	0.000
219	A	351	GLY	0	0.034	0.001	25.509	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	352	LEU	0	0.010	-0.006	28.020	0.002	0.002	0.000	0.000	0.000	0.000
221	A	353	SER	0	-0.017	0.005	31.130	0.002	0.002	0.000	0.000	0.000	0.000
222	A	354	LYS	1	0.878	0.946	29.900	0.014	0.014	0.000	0.000	0.000	0.000
223	A	355	LYS	1	1.006	0.997	31.730	0.017	0.017	0.000	0.000	0.000	0.000
224	A	356	ARG	1	0.943	0.977	31.195	0.010	0.010	0.000	0.000	0.000	0.000
225	A	357	PRO	0	0.018	0.014	25.733	0.002	0.002	0.000	0.000	0.000	0.000
226	A	358	LEU	0	-0.116	-0.060	24.881	0.005	0.005	0.000	0.000	0.000	0.000
227	A	359	ALA	0	0.055	0.041	21.621	0.007	0.007	0.000	0.000	0.000	0.000
228	A	360	LEU	0	-0.033	-0.028	22.624	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	361	GLN	0	-0.023	0.011	16.930	0.016	0.016	0.000	0.000	0.000	0.000
230	A	362	ARG	1	0.992	0.970	20.330	0.003	0.003	0.000	0.000	0.000	0.000
231	A	363	GLU	-1	-0.865	-0.932	20.275	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	364	ALA	0	0.023	0.025	16.239	0.003	0.003	0.000	0.000	0.000	0.000
233	A	365	HIS	0	-0.027	0.004	12.820	0.002	0.002	0.000	0.000	0.000	0.000
234	A	366	GLY	0	0.000	0.011	16.252	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	367	LEU	0	0.032	0.012	18.471	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	368	ARG	1	0.930	0.952	21.247	0.088	0.088	0.000	0.000	0.000	0.000
237	A	369	GLY	0	-0.005	0.006	23.795	0.000	0.000	0.000	0.000	0.000	0.000
238	A	370	GLU	-1	-0.894	-0.947	27.442	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	371	PRO	0	0.030	0.003	28.995	0.000	0.000	0.000	0.000	0.000	0.000
240	A	372	GLY	0	-0.042	0.001	30.275	0.000	0.000	0.000	0.000	0.000	0.000
241	A	373	LEU	0	-0.071	-0.043	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	374	GLU	-1	-0.913	-0.942	25.627	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	375	GLN	0	-0.003	-0.013	26.078	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	376	PRO	0	0.014	0.001	22.665	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	377	PHE	0	-0.105	-0.045	19.112	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	378	TRP	0	0.011	0.016	20.777	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	379	ILE	0	-0.057	0.003	17.657	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	380	SER	0	-0.081	-0.059	19.018	0.011	0.011	0.000	0.000	0.000	0.000
249	A	381	SER	0	-0.055	-0.054	17.118	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	382	VAL	0	0.041	0.013	16.495	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	383	ALA	0	-0.031	-0.007	14.686	0.001	0.001	0.000	0.000	0.000	0.000
252	A	384	ALA	0	0.025	0.004	15.527	0.004	0.004	0.000	0.000	0.000	0.000
253	A	385	LEU	0	0.021	0.045	12.792	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	386	LEU	0	-0.013	-0.014	16.089	0.026	0.026	0.000	0.000	0.000	0.000
255	A	387	ASN	0	-0.060	-0.044	19.040	0.006	0.006	0.000	0.000	0.000	0.000
256	A	388	THR	0	0.004	0.009	15.474	0.006	0.006	0.000	0.000	0.000	0.000
257	A	389	ASP	-1	-0.864	-0.926	14.129	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	390	LEU	0	0.033	0.034	9.025	0.006	0.006	0.000	0.000	0.000	0.000
259	A	391	VAL	0	-0.022	-0.022	12.656	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	392	ALA	0	-0.001	0.002	11.126	-0.015	-0.015	0.000	0.000	0.000	0.000
261	A	393	THR	0	-0.031	-0.037	11.981	0.037	0.037	0.000	0.000	0.000	0.000
262	A	394	GLY	0	0.062	0.014	12.670	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	395	SER	0	0.040	0.009	15.030	0.034	0.034	0.000	0.000	0.000	0.000
264	A	396	HIS	1	0.860	0.929	17.448	0.117	0.117	0.000	0.000	0.000	0.000
265	A	397	SER	0	0.038	0.029	14.155	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	398	SER	0	-0.091	-0.041	14.384	0.007	0.007	0.000	0.000	0.000	0.000
267	A	399	CYS	0	0.019	0.020	9.276	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	400	VAL	0	-0.021	-0.003	9.077	0.092	0.092	0.000	0.000	0.000	0.000
269	A	401	ARG	1	0.806	0.890	8.230	0.007	0.007	0.000	0.000	0.000	0.000
270	A	402	LEU	0	0.023	0.015	5.285	-0.032	-0.032	0.000	0.000	0.000	0.000
271	A	403	TRP	0	0.009	-0.022	8.653	0.106	0.106	0.000	0.000	0.000	0.000
272	A	404	GLN	0	0.030	-0.001	11.379	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	405	CYS	0	-0.123	-0.051	13.142	0.011	0.011	0.000	0.000	0.000	0.000
274	A	406	GLY	0	0.085	0.037	16.910	0.009	0.009	0.000	0.000	0.000	0.000
275	A	407	GLU	-1	-0.822	-0.916	18.873	0.023	0.023	0.000	0.000	0.000	0.000
276	A	408	GLY	0	-0.051	-0.034	21.858	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	409	PHE	0	-0.030	-0.036	19.564	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	410	ARG	1	0.830	0.908	22.194	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	411	GLN	0	-0.055	-0.030	18.506	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	412	LEU	0	-0.033	-0.010	15.594	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	413	ASP	-1	-0.806	-0.880	13.836	0.081	0.081	0.000	0.000	0.000	0.000
282	A	414	LEU	0	-0.050	-0.027	9.479	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	415	LEU	0	-0.013	-0.007	6.816	0.039	0.039	0.000	0.000	0.000	0.000
284	A	416	CYS	0	-0.068	-0.032	3.753	-0.207	0.117	0.094	-0.127	-0.291	0.000
285	A	417	ASP	-1	-0.752	-0.865	5.685	-0.282	-0.282	0.000	0.000	0.000	0.000
286	A	418	ILE	0	0.011	0.005	4.199	-0.275	-0.113	-0.001	-0.022	-0.139	0.000
287	A	419	PRO	0	-0.007	0.019	6.113	0.353	0.353	0.000	0.000	0.000	0.000
288	A	420	LEU	0	-0.007	-0.041	9.122	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	421	VAL	0	0.005	0.007	12.036	0.074	0.074	0.000	0.000	0.000	0.000
290	A	422	GLY	0	0.002	-0.025	15.666	0.001	0.001	0.000	0.000	0.000	0.000
291	A	423	PHE	0	-0.050	-0.026	17.555	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	424	ILE	0	0.052	0.042	14.031	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	425	ASN	0	-0.016	-0.001	17.177	0.029	0.029	0.000	0.000	0.000	0.000
294	A	426	SER	0	0.001	-0.008	18.442	0.031	0.031	0.000	0.000	0.000	0.000
295	A	427	LEU	0	0.014	0.022	12.605	-0.034	-0.034	0.000	0.000	0.000	0.000
296	A	428	LYS	1	0.890	0.943	15.542	0.219	0.219	0.000	0.000	0.000	0.000
297	A	429	PHE	0	0.053	0.032	10.464	-0.047	-0.047	0.000	0.000	0.000	0.000
298	A	430	SER	0	-0.048	-0.005	14.255	0.022	0.022	0.000	0.000	0.000	0.000
299	A	431	SER	0	-0.047	-0.064	16.060	0.008	0.008	0.000	0.000	0.000	0.000
300	A	432	SER	0	-0.032	-0.006	15.089	0.004	0.004	0.000	0.000	0.000	0.000
301	A	433	GLY	0	0.008	0.008	13.175	0.021	0.021	0.000	0.000	0.000	0.000
302	A	434	ASP	-1	-0.897	-0.940	10.752	-0.317	-0.317	0.000	0.000	0.000	0.000
303	A	435	PHE	0	-0.070	-0.039	9.760	-0.137	-0.137	0.000	0.000	0.000	0.000
304	A	436	LEU	0	0.010	0.019	9.196	0.107	0.107	0.000	0.000	0.000	0.000
305	A	437	VAL	0	-0.012	-0.015	11.754	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	438	ALA	0	0.037	0.018	12.874	0.041	0.041	0.000	0.000	0.000	0.000
307	A	439	GLY	0	-0.028	-0.024	14.801	0.008	0.008	0.000	0.000	0.000	0.000
308	A	440	VAL	0	-0.007	0.001	15.649	0.017	0.017	0.000	0.000	0.000	0.000
309	A	441	GLY	0	0.005	-0.018	18.631	0.020	0.020	0.000	0.000	0.000	0.000
310	A	442	GLN	0	-0.034	-0.017	21.279	0.007	0.007	0.000	0.000	0.000	0.000
311	A	443	GLU	-1	-0.912	-0.939	23.560	-0.098	-0.098	0.000	0.000	0.000	0.000
312	A	444	HIS	0	0.129	0.064	23.609	-0.011	-0.011	0.000	0.000	0.000	0.000
313	A	445	ARG	1	0.880	0.929	23.146	0.137	0.137	0.000	0.000	0.000	0.000
314	A	446	LEU	0	-0.024	-0.016	25.779	0.006	0.006	0.000	0.000	0.000	0.000
315	A	447	GLY	0	-0.023	-0.019	28.637	0.009	0.009	0.000	0.000	0.000	0.000
316	A	448	ARG	1	0.930	0.950	29.063	0.069	0.069	0.000	0.000	0.000	0.000
317	A	449	TRP	0	0.010	0.030	28.691	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	450	TRP	0	0.066	0.036	26.165	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	451	ARG	1	0.946	0.966	26.303	0.107	0.107	0.000	0.000	0.000	0.000
320	A	452	ILE	0	0.006	0.017	20.307	0.005	0.005	0.000	0.000	0.000	0.000
321	A	453	LYS	1	0.934	0.961	23.289	0.088	0.088	0.000	0.000	0.000	0.000
322	A	454	GLU	-1	-0.878	-0.958	20.494	-0.139	-0.139	0.000	0.000	0.000	0.000
323	A	455	ALA	0	0.034	0.051	19.254	-0.021	-0.021	0.000	0.000	0.000	0.000
324	A	456	ARG	1	0.866	0.916	19.425	0.208	0.208	0.000	0.000	0.000	0.000
325	A	457	ASN	0	0.013	0.010	20.057	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	458	SER	0	-0.044	-0.022	18.202	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	459	VAL	0	0.036	0.028	18.051	0.000	0.000	0.000	0.000	0.000	0.000
328	A	460	CYS	0	-0.037	-0.012	13.214	0.009	0.009	0.000	0.000	0.000	0.000
329	A	461	ILE	0	0.011	0.005	12.570	0.006	0.006	0.000	0.000	0.000	0.000
330	A	462	ILE	0	0.018	0.000	7.025	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	463	PRO	0	0.006	0.018	7.149	0.131	0.131	0.000	0.000	0.000	0.000
332	A	464	LEU	0	0.002	-0.004	5.446	-0.574	-0.574	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:133:GLY)