FMO DATABASE

FMODB ID: Z687N

Calculation Name: 4WOY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WOY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NCS9

Base Structure: X-ray

Registration Date: 2023-09-19

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4866646.050148
FMO2-HF: Nuclear repulsion	4739924.635463
FMO2-HF: Total energy	-126721.414685
FMO2-MP2: Total energy	-127095.911481

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:126:THR)

Summations of interaction energy for fragment #1(A:126:THR)

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.
-39.898	-42.329	22.838	-11.674	-8.732	-0.098

Interaction energy analysis for fragmet #1(A:126:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.078

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	128	GLN	0	0.071	0.028	3.348	-3.153	-0.434	0.020	-1.191	-1.547	0.002
4	A	129	GLU	-1	-0.859	-0.911	1.650	-39.639	-45.776	22.791	-10.205	-6.449	-0.099
5	A	130	ARG	1	0.830	0.892	3.805	-2.600	-2.069	0.003	-0.106	-0.428	0.000
6	A	131	LEU	0	0.043	0.047	6.484	0.241	0.241	0.000	0.000	0.000	0.000
7	A	132	LEU	0	0.048	0.023	7.577	0.023	0.023	0.000	0.000	0.000	0.000
8	A	133	ALA	0	-0.089	-0.042	8.790	0.094	0.094	0.000	0.000	0.000	0.000
9	A	134	PHE	0	-0.003	-0.010	10.456	0.087	0.087	0.000	0.000	0.000	0.000
10	A	135	GLU	-1	-0.727	-0.845	12.489	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	136	ARG	1	0.909	0.954	11.480	0.557	0.557	0.000	0.000	0.000	0.000
12	A	137	LYS	1	0.840	0.910	11.462	0.283	0.283	0.000	0.000	0.000	0.000
13	A	138	HIS	0	-0.014	-0.001	15.058	0.017	0.017	0.000	0.000	0.000	0.000
14	A	139	VAL	0	-0.030	0.006	16.826	0.025	0.025	0.000	0.000	0.000	0.000
15	A	140	ILE	0	-0.026	-0.005	16.558	0.007	0.007	0.000	0.000	0.000	0.000
16	A	141	THR	0	0.025	0.027	20.034	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	142	PRO	0	-0.002	-0.010	23.462	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	143	GLU	-1	-0.877	-0.947	25.203	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	144	ALA	0	-0.007	0.002	27.611	0.009	0.009	0.000	0.000	0.000	0.000
20	A	145	HIS	0	0.061	0.021	27.650	0.003	0.003	0.000	0.000	0.000	0.000
21	A	146	VAL	0	0.008	0.002	26.934	0.008	0.008	0.000	0.000	0.000	0.000
22	A	147	THR	0	-0.043	-0.039	30.079	0.007	0.007	0.000	0.000	0.000	0.000
23	A	148	LEU	0	-0.004	0.011	33.053	0.004	0.004	0.000	0.000	0.000	0.000
24	A	149	ALA	0	0.026	0.014	32.552	0.004	0.004	0.000	0.000	0.000	0.000
25	A	150	LYS	1	0.872	0.946	30.704	0.024	0.024	0.000	0.000	0.000	0.000
26	A	151	GLN	0	-0.054	-0.027	35.782	0.001	0.001	0.000	0.000	0.000	0.000
27	A	152	LEU	0	0.041	0.024	37.245	0.003	0.003	0.000	0.000	0.000	0.000
28	A	153	ALA	0	0.012	0.006	37.408	0.003	0.003	0.000	0.000	0.000	0.000
29	A	154	GLY	0	-0.027	-0.012	39.399	0.003	0.003	0.000	0.000	0.000	0.000
30	A	155	ASP	-1	-0.850	-0.925	41.188	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	156	ILE	0	-0.017	-0.021	41.061	0.002	0.002	0.000	0.000	0.000	0.000
32	A	157	ALA	0	-0.014	0.004	42.905	0.002	0.002	0.000	0.000	0.000	0.000
33	A	158	LEU	0	0.007	0.003	44.857	0.002	0.002	0.000	0.000	0.000	0.000
34	A	159	GLU	-1	-0.894	-0.944	47.571	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	160	LEU	0	-0.014	-0.005	46.214	0.001	0.001	0.000	0.000	0.000	0.000
36	A	161	GLN	0	0.020	0.005	48.607	0.002	0.002	0.000	0.000	0.000	0.000
37	A	162	ALA	0	-0.023	-0.007	50.286	0.001	0.001	0.000	0.000	0.000	0.000
38	A	163	TYR	0	-0.017	-0.028	52.303	0.001	0.001	0.000	0.000	0.000	0.000
39	A	164	LEU	0	0.023	0.014	50.783	0.000	0.000	0.000	0.000	0.000	0.000
40	A	165	ARG	1	0.918	0.942	53.139	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	166	SER	0	-0.064	-0.010	56.043	0.000	0.000	0.000	0.000	0.000	0.000
42	A	167	LYS	1	0.850	0.912	57.204	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	168	PHE	0	-0.034	-0.011	55.697	0.001	0.001	0.000	0.000	0.000	0.000
44	A	169	PRO	0	0.015	0.024	57.877	0.000	0.000	0.000	0.000	0.000	0.000
45	A	170	GLU	-1	-0.876	-0.956	59.820	0.008	0.008	0.000	0.000	0.000	0.000
46	A	171	LEU	0	-0.071	-0.035	56.095	0.001	0.001	0.000	0.000	0.000	0.000
47	A	172	PRO	0	-0.005	0.018	56.054	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	173	PHE	0	0.071	0.013	50.033	0.001	0.001	0.000	0.000	0.000	0.000
49	A	174	GLY	0	0.047	0.027	49.761	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	175	ALA	0	-0.101	-0.065	47.714	0.000	0.000	0.000	0.000	0.000	0.000
51	A	176	LEU	0	-0.017	-0.013	45.015	0.001	0.001	0.000	0.000	0.000	0.000
52	A	177	VAL	0	-0.013	-0.006	40.050	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	178	PRO	0	-0.012	0.010	38.186	0.002	0.002	0.000	0.000	0.000	0.000
54	A	179	GLY	0	0.028	-0.002	35.630	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	180	GLY	0	0.013	0.019	32.898	0.000	0.000	0.000	0.000	0.000	0.000
56	A	181	PRO	0	0.064	0.020	27.286	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	182	LEU	0	-0.025	0.023	28.308	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	183	TYR	0	-0.017	-0.053	30.117	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	184	ASP	-1	-0.814	-0.848	29.508	0.015	0.015	0.000	0.000	0.000	0.000
60	A	185	GLY	0	-0.012	0.001	26.675	0.005	0.005	0.000	0.000	0.000	0.000
61	A	186	LEU	0	-0.031	-0.002	25.127	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	187	GLN	0	-0.052	-0.042	22.019	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	188	ALA	0	0.066	0.015	23.447	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	189	GLY	0	0.007	0.004	24.913	0.000	0.000	0.000	0.000	0.000	0.000
65	A	190	THR	0	-0.021	-0.027	27.401	0.004	0.004	0.000	0.000	0.000	0.000
66	A	191	ALA	0	-0.024	0.008	25.189	0.003	0.003	0.000	0.000	0.000	0.000
67	A	192	GLU	-1	-0.888	-0.937	26.343	0.052	0.052	0.000	0.000	0.000	0.000
68	A	193	HIS	0	-0.018	-0.021	29.536	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	194	VAL	0	-0.028	-0.007	32.753	0.000	0.000	0.000	0.000	0.000	0.000
70	A	195	ARG	1	0.803	0.861	34.781	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	196	LEU	0	0.037	0.023	37.376	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	197	LEU	0	-0.023	-0.002	39.119	0.002	0.002	0.000	0.000	0.000	0.000
73	A	198	ALA	0	0.050	0.010	42.613	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	199	PRO	0	-0.013	0.007	45.698	0.002	0.002	0.000	0.000	0.000	0.000
75	A	200	LEU	0	0.014	0.009	47.650	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	201	GLU	-1	-0.951	-0.973	50.712	0.009	0.009	0.000	0.000	0.000	0.000
77	A	202	LEU	0	-0.041	-0.011	52.149	0.000	0.000	0.000	0.000	0.000	0.000
78	A	203	GLU	-1	-0.729	-0.847	54.865	0.013	0.013	0.000	0.000	0.000	0.000
79	A	204	PRO	0	0.030	0.008	56.170	0.001	0.001	0.000	0.000	0.000	0.000
80	A	205	GLY	0	0.005	0.000	56.684	0.000	0.000	0.000	0.000	0.000	0.000
81	A	206	LEU	0	-0.033	0.000	58.536	0.000	0.000	0.000	0.000	0.000	0.000
82	A	207	TRP	0	0.002	-0.028	55.022	0.001	0.001	0.000	0.000	0.000	0.000
83	A	208	SER	0	-0.036	-0.008	54.311	0.001	0.001	0.000	0.000	0.000	0.000
84	A	209	LEU	0	0.017	0.018	47.754	0.000	0.000	0.000	0.000	0.000	0.000
85	A	210	VAL	0	-0.026	-0.025	50.931	0.000	0.000	0.000	0.000	0.000	0.000
86	A	211	PRO	0	0.075	0.052	46.226	0.000	0.000	0.000	0.000	0.000	0.000
87	A	212	GLY	0	0.041	0.014	46.523	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	213	VAL	0	-0.036	-0.012	44.853	0.000	0.000	0.000	0.000	0.000	0.000
89	A	214	ASP	-1	-0.894	-0.951	46.981	0.037	0.037	0.000	0.000	0.000	0.000
90	A	215	THR	0	-0.152	-0.077	50.225	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	216	VAL	0	-0.006	-0.023	51.606	0.001	0.001	0.000	0.000	0.000	0.000
92	A	217	ALA	0	-0.048	0.003	48.755	0.001	0.001	0.000	0.000	0.000	0.000
93	A	218	ALA	0	0.045	0.020	48.167	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	219	GLU	-1	-0.885	-0.948	42.112	0.053	0.053	0.000	0.000	0.000	0.000
95	A	220	PRO	0	0.053	0.024	40.861	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	221	ARG	1	0.885	0.935	35.544	-0.063	-0.063	0.000	0.000	0.000	0.000
97	A	222	CYS	0	-0.054	-0.024	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	223	TRP	0	0.070	0.037	42.922	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	224	ALA	0	-0.031	-0.017	47.095	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	225	VAL	0	0.049	0.033	50.202	0.000	0.000	0.000	0.000	0.000	0.000
101	A	226	ARG	1	0.887	0.944	52.699	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	227	ARG	1	0.775	0.858	56.208	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	228	THR	0	-0.045	-0.032	58.693	0.001	0.001	0.000	0.000	0.000	0.000
104	A	229	GLN	0	-0.045	-0.035	61.197	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	230	LEU	0	0.018	0.001	63.355	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	231	GLU	-1	-0.973	-0.967	66.372	0.013	0.013	0.000	0.000	0.000	0.000
107	A	232	PHE	0	-0.017	-0.022	68.901	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	233	HIS	0	0.025	0.024	65.794	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	234	PRO	0	0.042	0.036	66.314	0.001	0.001	0.000	0.000	0.000	0.000
110	A	235	ARG	1	0.872	0.907	63.003	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	236	GLY	0	-0.030	-0.022	65.218	0.000	0.000	0.000	0.000	0.000	0.000
112	A	237	CYS	0	-0.083	-0.029	65.854	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	238	SER	0	0.003	-0.018	60.099	0.000	0.000	0.000	0.000	0.000	0.000
114	A	239	PRO	0	0.028	0.020	59.467	0.000	0.000	0.000	0.000	0.000	0.000
115	A	240	TRP	0	-0.020	-0.024	53.675	0.000	0.000	0.000	0.000	0.000	0.000
116	A	241	ASP	-1	-0.723	-0.858	58.661	0.015	0.015	0.000	0.000	0.000	0.000
117	A	242	ARG	1	0.861	0.949	59.689	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	243	PHE	0	0.006	0.002	55.951	0.000	0.000	0.000	0.000	0.000	0.000
119	A	244	LEU	0	-0.063	-0.012	57.093	0.001	0.001	0.000	0.000	0.000	0.000
120	A	245	VAL	0	-0.002	0.006	56.995	0.000	0.000	0.000	0.000	0.000	0.000
121	A	246	GLY	0	0.011	0.003	58.828	0.001	0.001	0.000	0.000	0.000	0.000
122	A	247	GLY	0	-0.009	-0.008	60.346	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	248	TYR	0	0.015	0.013	54.600	0.000	0.000	0.000	0.000	0.000	0.000
124	A	249	LEU	0	0.031	0.028	53.010	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	250	SER	0	-0.038	-0.027	53.292	0.001	0.001	0.000	0.000	0.000	0.000
126	A	251	SER	0	0.035	0.024	48.275	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	252	ARG	1	0.937	0.956	50.457	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	253	VAL	0	-0.047	-0.022	51.378	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	254	LEU	0	-0.014	-0.015	51.354	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	255	LEU	0	0.039	0.018	45.995	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	256	GLU	-1	-0.899	-0.931	50.158	0.018	0.018	0.000	0.000	0.000	0.000
132	A	257	LEU	0	-0.083	-0.031	52.987	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	258	LEU	0	0.029	0.007	47.973	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	259	ARG	1	0.910	0.955	46.645	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	260	LYS	1	0.905	0.951	50.335	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	261	ALA	0	-0.020	-0.018	52.827	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	262	LEU	0	0.039	0.018	46.557	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	263	SER	0	0.008	0.003	50.153	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	264	ALA	0	-0.074	-0.038	51.185	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	265	SER	0	-0.079	-0.024	54.130	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	266	VAL	0	0.026	0.042	49.964	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	267	ASN	0	-0.034	-0.023	52.487	0.000	0.000	0.000	0.000	0.000	0.000
143	A	268	TRP	0	0.086	0.012	46.349	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	269	PRO	0	-0.014	0.004	48.794	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	270	ALA	0	-0.027	-0.012	50.201	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	271	ILE	0	0.035	0.021	46.746	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	272	GLY	0	0.040	0.023	45.840	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	273	SER	0	-0.041	-0.031	46.383	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	274	LEU	0	-0.091	-0.042	48.647	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	275	LEU	0	-0.008	-0.007	43.869	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	276	GLY	0	-0.013	0.018	43.380	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	277	CYS	0	-0.098	-0.047	41.019	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.026	-0.013	41.976	0.001	0.001	0.000	0.000	0.000	0.000
154	A	279	ILE	0	0.028	0.016	41.981	0.000	0.000	0.000	0.000	0.000	0.000
155	A	280	TRP	0	-0.046	-0.028	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	281	PRO	0	0.014	0.004	43.340	0.001	0.001	0.000	0.000	0.000	0.000
157	A	282	ASP	-1	-0.842	-0.905	39.660	0.019	0.019	0.000	0.000	0.000	0.000
158	A	283	VAL	0	-0.092	-0.056	43.088	0.000	0.000	0.000	0.000	0.000	0.000
159	A	284	ALA	0	-0.002	-0.011	41.401	0.002	0.002	0.000	0.000	0.000	0.000
160	A	285	SER	0	-0.048	-0.020	40.755	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	286	GLU	-1	-0.880	-0.968	42.201	0.015	0.015	0.000	0.000	0.000	0.000
162	A	287	GLU	-1	-0.810	-0.902	37.584	0.026	0.026	0.000	0.000	0.000	0.000
163	A	288	LEU	0	-0.040	-0.016	40.852	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	289	LEU	0	0.007	0.012	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	290	LEU	0	-0.001	-0.011	37.887	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.752	0.921	35.325	0.005	0.005	0.000	0.000	0.000	0.000
167	A	292	VAL	0	-0.025	-0.008	35.429	0.000	0.000	0.000	0.000	0.000	0.000
168	A	293	GLN	0	0.127	0.020	36.127	0.004	0.004	0.000	0.000	0.000	0.000
169	A	294	HIS	0	-0.022	-0.059	35.809	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	295	GLU	-1	-0.905	-0.918	34.349	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	296	CYS	0	-0.087	-0.062	29.540	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	297	LEU	0	-0.001	0.012	30.346	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	298	GLU	-1	-0.777	-0.887	31.965	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	299	PHE	0	-0.063	-0.031	32.275	0.000	0.000	0.000	0.000	0.000	0.000
175	A	300	THR	0	0.078	0.052	34.275	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	301	LEU	0	-0.028	-0.007	36.005	0.000	0.000	0.000	0.000	0.000	0.000
177	A	302	ALA	0	0.021	0.018	37.698	0.001	0.001	0.000	0.000	0.000	0.000
178	A	303	VAL	0	0.005	-0.004	39.477	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	304	LEU	0	-0.006	-0.007	38.512	0.002	0.002	0.000	0.000	0.000	0.000
180	A	305	MET	0	-0.015	0.014	43.161	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	306	VAL	0	-0.002	0.003	42.217	0.002	0.002	0.000	0.000	0.000	0.000
182	A	307	VAL	0	-0.006	-0.006	45.613	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	308	PRO	0	0.055	-0.010	45.312	0.002	0.002	0.000	0.000	0.000	0.000
184	A	309	GLY	0	-0.004	0.025	44.670	0.001	0.001	0.000	0.000	0.000	0.000
185	A	310	ALA	0	-0.010	-0.017	43.262	0.002	0.002	0.000	0.000	0.000	0.000
186	A	311	SER	0	-0.033	-0.014	45.349	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	312	THR	0	-0.027	-0.019	42.662	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	313	ASP	-1	-0.807	-0.869	39.035	0.038	0.038	0.000	0.000	0.000	0.000
189	A	314	ASP	-1	-0.889	-0.939	38.483	0.022	0.022	0.000	0.000	0.000	0.000
190	A	315	ARG	1	0.770	0.871	38.759	-0.042	-0.042	0.000	0.000	0.000	0.000
191	A	316	LEU	0	-0.004	0.000	40.009	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	317	LEU	0	-0.051	-0.023	41.735	0.003	0.003	0.000	0.000	0.000	0.000
193	A	318	LEU	0	0.018	-0.004	39.014	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	319	ALA	0	-0.020	-0.009	43.768	0.002	0.002	0.000	0.000	0.000	0.000
195	A	320	TRP	0	0.001	-0.004	38.781	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	321	PRO	0	0.009	0.006	42.718	0.000	0.000	0.000	0.000	0.000	0.000
197	A	322	LEU	0	0.058	0.044	41.181	0.002	0.002	0.000	0.000	0.000	0.000
198	A	323	GLU	-1	-0.893	-0.952	44.045	0.026	0.026	0.000	0.000	0.000	0.000
199	A	324	GLY	0	-0.015	0.009	46.274	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	325	LEU	0	-0.009	-0.025	45.819	0.000	0.000	0.000	0.000	0.000	0.000
201	A	326	ALA	0	0.009	0.002	48.030	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	327	SER	0	0.068	0.038	48.369	0.000	0.000	0.000	0.000	0.000	0.000
203	A	328	ASN	0	-0.023	-0.010	49.567	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	329	LEU	0	-0.034	-0.008	47.957	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	330	TRP	0	0.009	-0.006	46.310	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	331	LEU	0	0.034	0.016	39.038	0.002	0.002	0.000	0.000	0.000	0.000
207	A	332	GLN	0	0.016	0.015	39.352	0.001	0.001	0.000	0.000	0.000	0.000
208	A	333	ASP	-1	-0.741	-0.862	36.723	0.037	0.037	0.000	0.000	0.000	0.000
209	A	334	LEU	0	0.009	-0.009	34.686	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	335	TYR	0	-0.007	-0.017	30.224	0.001	0.001	0.000	0.000	0.000	0.000
211	A	336	PRO	0	-0.012	-0.013	32.897	0.001	0.001	0.000	0.000	0.000	0.000
212	A	337	VAL	0	-0.017	0.002	34.394	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	338	GLU	-1	-0.861	-0.934	29.915	0.067	0.067	0.000	0.000	0.000	0.000
214	A	339	THR	0	-0.015	-0.010	28.962	0.004	0.004	0.000	0.000	0.000	0.000
215	A	340	ALA	0	-0.008	0.004	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.798	0.865	29.135	-0.070	-0.070	0.000	0.000	0.000	0.000
217	A	342	LEU	0	0.039	0.014	24.206	0.002	0.002	0.000	0.000	0.000	0.000
218	A	343	ARG	1	0.805	0.881	25.870	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	344	ALA	0	-0.039	-0.015	27.738	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	345	LEU	0	-0.018	-0.014	25.219	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	346	ASP	-1	-0.745	-0.863	22.006	0.085	0.085	0.000	0.000	0.000	0.000
222	A	347	ASP	-1	-0.876	-0.937	24.112	0.018	0.018	0.000	0.000	0.000	0.000
223	A	348	GLN	0	-0.065	-0.026	26.430	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	349	ASP	-1	-0.806	-0.879	22.238	0.098	0.098	0.000	0.000	0.000	0.000
225	A	350	ALA	0	-0.064	-0.026	21.274	0.006	0.006	0.000	0.000	0.000	0.000
226	A	351	GLY	0	0.007	0.029	19.446	0.004	0.004	0.000	0.000	0.000	0.000
227	A	352	THR	0	-0.102	-0.078	15.258	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	353	ARG	1	0.797	0.880	17.934	-0.099	-0.099	0.000	0.000	0.000	0.000
229	A	354	ARG	1	0.797	0.882	20.220	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	355	ARG	1	0.715	0.811	13.132	0.037	0.037	0.000	0.000	0.000	0.000
231	A	356	LEU	0	0.028	0.016	14.854	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	357	LEU	0	0.006	0.017	17.478	0.006	0.006	0.000	0.000	0.000	0.000
233	A	358	LEU	0	0.006	0.002	19.796	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	359	LEU	0	-0.009	-0.009	13.381	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	360	LEU	0	-0.006	0.009	17.056	0.005	0.005	0.000	0.000	0.000	0.000
236	A	361	CYS	0	-0.015	-0.006	18.595	0.000	0.000	0.000	0.000	0.000	0.000
237	A	362	GLY	0	-0.030	-0.020	19.261	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	363	ILE	0	-0.022	-0.018	13.774	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	364	CYS	0	-0.037	-0.010	17.981	0.012	0.012	0.000	0.000	0.000	0.000
240	A	365	ARG	1	0.906	0.947	21.067	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	366	GLY	0	-0.026	-0.003	19.804	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	367	HIS	0	0.027	0.006	18.461	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	368	PRO	0	-0.017	-0.010	21.737	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	369	ALA	0	0.039	0.025	23.322	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	370	LEU	0	-0.025	-0.011	19.151	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	371	VAL	0	0.025	0.027	23.702	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	372	ARG	1	0.758	0.866	26.114	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	373	LEU	0	-0.038	-0.002	22.613	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	374	GLY	0	0.073	0.036	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	375	TRP	0	0.087	0.015	25.147	0.006	0.006	0.000	0.000	0.000	0.000
251	A	376	SER	0	0.008	0.006	27.035	0.006	0.006	0.000	0.000	0.000	0.000
252	A	377	HIS	0	0.031	0.012	26.604	0.002	0.002	0.000	0.000	0.000	0.000
253	A	378	LEU	0	0.060	0.016	21.348	0.008	0.008	0.000	0.000	0.000	0.000
254	A	379	THR	0	-0.006	-0.021	23.557	0.006	0.006	0.000	0.000	0.000	0.000
255	A	380	GLN	0	-0.042	-0.014	25.766	0.001	0.001	0.000	0.000	0.000	0.000
256	A	381	VAL	0	-0.023	0.010	20.632	0.003	0.003	0.000	0.000	0.000	0.000
257	A	382	VAL	0	-0.004	-0.012	20.138	0.010	0.010	0.000	0.000	0.000	0.000
258	A	383	LEU	0	-0.044	-0.018	22.402	0.000	0.000	0.000	0.000	0.000	0.000
259	A	384	HIS	0	0.013	0.012	23.502	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	385	LEU	0	-0.011	-0.001	18.028	0.003	0.003	0.000	0.000	0.000	0.000
261	A	386	GLY	0	-0.011	-0.014	21.765	0.002	0.002	0.000	0.000	0.000	0.000
262	A	387	GLU	-1	-0.825	-0.866	22.774	0.072	0.072	0.000	0.000	0.000	0.000
263	A	388	GLU	-1	-0.938	-0.981	21.761	0.178	0.178	0.000	0.000	0.000	0.000
264	A	389	GLU	-1	-1.001	-0.985	23.100	0.097	0.097	0.000	0.000	0.000	0.000
265	A	390	VAL	0	-0.018	-0.014	17.786	0.010	0.010	0.000	0.000	0.000	0.000
266	A	391	ALA	0	-0.042	-0.017	15.469	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	392	TRP	0	0.133	0.061	16.299	0.043	0.043	0.000	0.000	0.000	0.000
268	A	393	THR	0	0.064	0.039	14.287	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	394	GLU	-1	-0.813	-0.908	10.925	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.999	-0.988	9.702	0.410	0.410	0.000	0.000	0.000	0.000
271	A	396	ALA	0	0.012	0.013	9.257	0.238	0.238	0.000	0.000	0.000	0.000
272	A	397	LEU	0	0.031	0.019	10.900	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	398	GLY	0	0.010	-0.016	8.005	-0.049	-0.049	0.000	0.000	0.000	0.000
274	A	399	GLU	-1	-0.865	-0.928	9.078	0.566	0.566	0.000	0.000	0.000	0.000
275	A	400	ARG	1	0.817	0.889	10.761	-0.434	-0.434	0.000	0.000	0.000	0.000
276	A	401	PHE	0	0.014	-0.002	11.443	-0.055	-0.055	0.000	0.000	0.000	0.000
277	A	402	LEU	0	-0.038	-0.018	8.504	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	403	GLN	0	0.070	0.045	12.741	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	404	ALA	0	0.010	-0.001	15.701	-0.036	-0.036	0.000	0.000	0.000	0.000
280	A	405	LEU	0	-0.020	-0.011	13.506	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	406	GLU	-1	-0.903	-0.961	15.739	0.346	0.346	0.000	0.000	0.000	0.000
282	A	407	PHE	0	-0.007	0.002	18.336	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	408	LEU	0	-0.016	-0.006	19.663	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	409	VAL	0	0.020	0.005	19.157	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	410	GLY	0	0.017	0.019	22.080	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	411	SER	0	-0.029	-0.038	24.382	-0.017	-0.017	0.000	0.000	0.000	0.000
287	A	412	LEU	0	-0.052	-0.033	23.302	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	413	GLU	-1	-0.945	-0.952	24.828	0.167	0.167	0.000	0.000	0.000	0.000
289	A	414	GLN	0	-0.104	-0.046	28.050	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	415	ALA	0	-0.007	-0.001	29.857	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	416	SER	0	-0.062	-0.032	30.239	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	417	LEU	0	0.037	0.019	26.504	0.007	0.007	0.000	0.000	0.000	0.000
293	A	418	PRO	0	-0.016	0.005	29.878	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	419	CYS	0	-0.013	-0.009	30.887	0.003	0.003	0.000	0.000	0.000	0.000
295	A	420	HIS	0	0.015	0.006	29.727	0.001	0.001	0.000	0.000	0.000	0.000
296	A	421	PHE	0	-0.015	-0.014	31.298	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	422	ASN	0	-0.048	-0.042	35.024	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	423	PRO	0	0.066	0.036	34.926	0.000	0.000	0.000	0.000	0.000	0.000
299	A	424	SER	0	-0.046	-0.015	35.971	0.001	0.001	0.000	0.000	0.000	0.000
300	A	425	VAL	0	-0.027	-0.009	35.291	0.000	0.000	0.000	0.000	0.000	0.000
301	A	426	ASN	0	0.069	0.033	33.105	0.007	0.007	0.000	0.000	0.000	0.000
302	A	427	LEU	0	-0.053	-0.032	29.910	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	428	LEU	0	0.056	0.021	27.674	0.000	0.000	0.000	0.000	0.000	0.000
304	A	429	GLY	0	-0.031	-0.010	32.010	0.000	0.000	0.000	0.000	0.000	0.000
305	A	430	ASN	0	-0.066	-0.036	35.171	0.000	0.000	0.000	0.000	0.000	0.000
306	A	431	PHE	0	-0.024	-0.009	28.740	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	432	ARG	1	0.823	0.900	33.851	-0.078	-0.078	0.000	0.000	0.000	0.000
308	A	433	GLU	-1	-0.907	-0.964	33.063	0.091	0.091	0.000	0.000	0.000	0.000
309	A	434	GLU	-1	-0.823	-0.910	31.722	0.086	0.086	0.000	0.000	0.000	0.000
310	A	435	GLU	-1	-0.817	-0.877	30.113	0.085	0.085	0.000	0.000	0.000	0.000
311	A	436	ILE	0	0.023	0.012	28.238	0.008	0.008	0.000	0.000	0.000	0.000
312	A	437	ASP	-1	-0.884	-0.936	26.887	0.129	0.129	0.000	0.000	0.000	0.000
313	A	438	ASP	-1	-1.017	-1.010	26.231	0.143	0.143	0.000	0.000	0.000	0.000
314	A	439	ILE	0	-0.029	-0.030	23.438	0.013	0.013	0.000	0.000	0.000	0.000
315	A	440	GLY	0	0.038	0.020	22.216	0.018	0.018	0.000	0.000	0.000	0.000
316	A	441	TYR	0	-0.032	-0.028	21.321	0.022	0.022	0.000	0.000	0.000	0.000
317	A	442	VAL	0	-0.036	-0.005	19.310	0.023	0.023	0.000	0.000	0.000	0.000
318	A	443	LEU	0	-0.021	-0.018	17.740	0.030	0.030	0.000	0.000	0.000	0.000
319	A	444	TYR	0	-0.011	0.003	14.705	0.042	0.042	0.000	0.000	0.000	0.000
320	A	445	SER	0	-0.029	-0.012	12.465	0.009	0.009	0.000	0.000	0.000	0.000
321	A	446	GLY	0	0.024	0.021	11.794	0.074	0.074	0.000	0.000	0.000	0.000
322	A	447	LEU	0	0.029	0.007	10.862	0.082	0.082	0.000	0.000	0.000	0.000
323	A	448	GLN	0	-0.094	-0.042	10.136	0.085	0.085	0.000	0.000	0.000	0.000
324	A	449	VAL	0	-0.017	-0.018	9.342	0.102	0.102	0.000	0.000	0.000	0.000
325	A	450	PRO	0	0.090	0.074	6.387	-0.054	-0.054	0.000	0.000	0.000	0.000
326	A	451	GLU	-1	-0.866	-0.940	3.633	2.316	2.772	0.024	-0.172	-0.308	-0.001
327	A	452	SER	0	-0.117	-0.070	8.264	-0.104	-0.104	0.000	0.000	0.000	0.000
328	A	453	LEU	0	-0.012	0.002	11.388	-0.080	-0.080	0.000	0.000	0.000	0.000
329	A	454	PHE	0	-0.013	0.013	7.510	-0.093	-0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:126:THR)