FMO DATABASE

FMODB ID: R92Q8

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4873934.420278
FMO2-HF: Nuclear repulsion	4747212.017714
FMO2-HF: Total energy	-126722.402564
FMO2-MP2: Total energy	-127096.834337

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.
-45.435	-52.281	32.664	-15.16	-10.658	-0.104

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 : -0.088 / q_NPA : -0.081

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	0.072	0.028	3.221	-2.853	-0.187	0.068	-1.230	-1.502	0.004
4	A	129	GLU	-1	-0.860	-0.904	1.606	-42.781	-53.898	32.524	-13.361	-8.045	-0.108
5	A	130	ARG	1	0.812	0.880	3.455	-3.866	-2.759	0.038	-0.359	-0.788	0.001
6	A	131	LEU	0	0.055	0.045	5.914	0.065	0.065	0.000	0.000	0.000	0.000
7	A	132	LEU	0	0.034	0.020	7.223	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	133	ALA	0	-0.097	-0.052	8.107	0.023	0.023	0.000	0.000	0.000	0.000
9	A	134	PHE	0	-0.005	-0.007	9.779	0.048	0.048	0.000	0.000	0.000	0.000
10	A	135	GLU	-1	-0.704	-0.845	11.946	0.036	0.036	0.000	0.000	0.000	0.000
11	A	136	ARG	1	0.914	0.950	11.234	0.358	0.358	0.000	0.000	0.000	0.000
12	A	137	LYS	1	0.813	0.904	11.715	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	138	HIS	0	-0.014	0.010	14.695	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	139	VAL	0	-0.022	0.007	16.489	0.016	0.016	0.000	0.000	0.000	0.000
15	A	140	ILE	0	-0.030	-0.005	16.032	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	141	THR	0	0.024	0.026	19.751	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	142	PRO	0	-0.006	-0.013	23.055	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	143	GLU	-1	-0.866	-0.944	24.823	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	144	ALA	0	-0.008	0.007	27.360	0.006	0.006	0.000	0.000	0.000	0.000
20	A	145	HIS	0	0.028	0.005	27.639	0.002	0.002	0.000	0.000	0.000	0.000
21	A	146	VAL	0	0.011	0.001	26.480	0.007	0.007	0.000	0.000	0.000	0.000
22	A	147	THR	0	-0.035	-0.028	29.708	0.004	0.004	0.000	0.000	0.000	0.000
23	A	148	LEU	0	-0.007	0.004	32.807	0.003	0.003	0.000	0.000	0.000	0.000
24	A	149	ALA	0	0.022	0.011	32.174	0.003	0.003	0.000	0.000	0.000	0.000
25	A	150	LYS	1	0.859	0.946	29.919	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	151	GLN	0	-0.038	-0.027	35.347	0.000	0.000	0.000	0.000	0.000	0.000
27	A	152	LEU	0	0.023	0.017	36.609	0.002	0.002	0.000	0.000	0.000	0.000
28	A	153	ALA	0	0.008	-0.003	37.096	0.002	0.002	0.000	0.000	0.000	0.000
29	A	154	GLY	0	-0.006	0.006	39.048	0.002	0.002	0.000	0.000	0.000	0.000
30	A	155	ASP	-1	-0.845	-0.924	41.106	0.001	0.001	0.000	0.000	0.000	0.000
31	A	156	ILE	0	-0.001	-0.007	40.737	0.001	0.001	0.000	0.000	0.000	0.000
32	A	157	ALA	0	-0.010	0.005	42.349	0.001	0.001	0.000	0.000	0.000	0.000
33	A	158	LEU	0	-0.017	-0.008	44.320	0.000	0.000	0.000	0.000	0.000	0.000
34	A	159	GLU	-1	-0.872	-0.942	47.183	0.007	0.007	0.000	0.000	0.000	0.000
35	A	160	LEU	0	-0.021	-0.008	45.875	0.000	0.000	0.000	0.000	0.000	0.000
36	A	161	GLN	0	0.025	0.014	48.175	0.001	0.001	0.000	0.000	0.000	0.000
37	A	162	ALA	0	-0.027	-0.012	49.945	0.000	0.000	0.000	0.000	0.000	0.000
38	A	163	TYR	0	-0.016	-0.029	51.802	0.000	0.000	0.000	0.000	0.000	0.000
39	A	164	LEU	0	0.010	0.006	50.312	0.000	0.000	0.000	0.000	0.000	0.000
40	A	165	ARG	1	0.873	0.912	53.023	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	166	SER	0	-0.046	0.004	55.670	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	167	LYS	1	0.825	0.899	56.795	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	168	PHE	0	0.000	0.007	54.992	0.001	0.001	0.000	0.000	0.000	0.000
44	A	169	PRO	0	0.005	0.017	57.531	0.000	0.000	0.000	0.000	0.000	0.000
45	A	170	GLU	-1	-0.833	-0.913	59.442	0.015	0.015	0.000	0.000	0.000	0.000
46	A	171	LEU	0	-0.066	-0.031	55.548	0.001	0.001	0.000	0.000	0.000	0.000
47	A	172	PRO	0	0.004	0.028	55.616	0.000	0.000	0.000	0.000	0.000	0.000
48	A	173	PHE	0	0.061	0.002	49.529	0.001	0.001	0.000	0.000	0.000	0.000
49	A	174	GLY	0	0.024	0.030	49.490	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	175	ALA	0	-0.074	-0.043	47.111	0.000	0.000	0.000	0.000	0.000	0.000
51	A	176	LEU	0	-0.019	-0.007	44.739	0.002	0.002	0.000	0.000	0.000	0.000
52	A	177	VAL	0	-0.027	-0.014	39.510	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	178	PRO	0	-0.010	0.011	37.975	0.003	0.003	0.000	0.000	0.000	0.000
54	A	179	GLY	0	0.027	-0.003	35.179	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	180	GLY	0	0.016	0.021	32.505	0.001	0.001	0.000	0.000	0.000	0.000
56	A	181	PRO	0	0.041	0.012	26.889	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	182	LEU	0	-0.018	0.023	27.881	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	183	TYR	0	-0.004	-0.038	29.657	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	184	ASP	-1	-0.788	-0.826	29.158	0.037	0.037	0.000	0.000	0.000	0.000
60	A	185	GLY	0	-0.001	-0.002	26.487	0.005	0.005	0.000	0.000	0.000	0.000
61	A	186	LEU	0	-0.032	-0.016	24.608	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	187	GLN	0	-0.058	-0.030	21.624	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	188	ALA	0	0.069	0.024	23.286	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	189	GLY	0	0.009	0.008	24.254	0.003	0.003	0.000	0.000	0.000	0.000
65	A	190	THR	0	-0.031	-0.031	27.027	0.003	0.003	0.000	0.000	0.000	0.000
66	A	191	ALA	0	-0.029	0.001	24.687	0.003	0.003	0.000	0.000	0.000	0.000
67	A	192	GLU	-1	-0.864	-0.920	25.981	0.098	0.098	0.000	0.000	0.000	0.000
68	A	193	HIS	0	-0.027	-0.021	29.038	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	194	VAL	0	-0.030	-0.003	32.782	0.000	0.000	0.000	0.000	0.000	0.000
70	A	195	ARG	1	0.799	0.852	34.058	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	196	LEU	0	0.022	0.006	36.924	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	197	LEU	0	-0.010	0.003	38.547	0.001	0.001	0.000	0.000	0.000	0.000
73	A	198	ALA	0	0.043	0.006	42.095	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	199	PRO	0	0.016	0.012	45.111	0.001	0.001	0.000	0.000	0.000	0.000
75	A	200	LEU	0	-0.010	-0.005	47.203	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	201	GLU	-1	-0.897	-0.964	50.709	0.016	0.016	0.000	0.000	0.000	0.000
77	A	202	LEU	0	-0.056	-0.015	51.816	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	203	GLU	-1	-0.710	-0.833	54.485	0.018	0.018	0.000	0.000	0.000	0.000
79	A	204	PRO	0	0.014	0.002	55.871	0.001	0.001	0.000	0.000	0.000	0.000
80	A	205	GLY	0	0.019	0.004	56.526	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	206	LEU	0	-0.019	0.010	58.405	0.000	0.000	0.000	0.000	0.000	0.000
82	A	207	TRP	0	-0.022	-0.033	54.863	0.001	0.001	0.000	0.000	0.000	0.000
83	A	208	SER	0	-0.011	-0.007	54.133	0.000	0.000	0.000	0.000	0.000	0.000
84	A	209	LEU	0	0.005	0.002	47.779	0.000	0.000	0.000	0.000	0.000	0.000
85	A	210	VAL	0	-0.036	-0.021	50.455	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	211	PRO	0	0.078	0.052	45.683	0.000	0.000	0.000	0.000	0.000	0.000
87	A	212	GLY	0	0.036	0.015	46.219	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	213	VAL	0	-0.015	0.002	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	214	ASP	-1	-0.897	-0.938	47.025	0.041	0.041	0.000	0.000	0.000	0.000
90	A	215	THR	0	-0.119	-0.080	50.044	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	216	VAL	0	-0.026	-0.032	51.474	0.001	0.001	0.000	0.000	0.000	0.000
92	A	217	ALA	0	-0.033	-0.009	49.210	0.001	0.001	0.000	0.000	0.000	0.000
93	A	218	ALA	0	0.027	0.029	47.929	0.001	0.001	0.000	0.000	0.000	0.000
94	A	219	GLU	-1	-0.829	-0.916	41.571	0.064	0.064	0.000	0.000	0.000	0.000
95	A	220	PRO	0	0.035	0.009	40.754	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	221	ARG	1	0.842	0.912	35.721	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	222	CYS	0	-0.066	-0.024	40.805	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	223	TRP	0	0.075	0.034	42.785	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	224	ALA	0	-0.019	-0.009	46.999	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	225	VAL	0	0.042	0.029	49.870	0.000	0.000	0.000	0.000	0.000	0.000
101	A	226	ARG	1	0.905	0.953	52.326	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	227	ARG	1	0.767	0.857	55.749	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	228	THR	0	-0.018	-0.021	58.602	0.001	0.001	0.000	0.000	0.000	0.000
104	A	229	GLN	0	-0.028	-0.038	61.053	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	230	LEU	0	-0.013	-0.008	63.018	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	231	GLU	-1	-0.957	-0.965	66.188	0.017	0.017	0.000	0.000	0.000	0.000
107	A	232	PHE	0	-0.035	-0.019	68.548	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	233	HIS	0	0.023	0.019	65.409	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	234	PRO	0	0.053	0.028	65.897	0.001	0.001	0.000	0.000	0.000	0.000
110	A	235	ARG	1	0.857	0.909	62.891	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	236	GLY	0	-0.021	-0.013	65.133	0.000	0.000	0.000	0.000	0.000	0.000
112	A	237	CYS	0	-0.082	-0.022	65.423	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	238	SER	0	0.000	-0.015	59.615	0.000	0.000	0.000	0.000	0.000	0.000
114	A	239	PRO	0	0.007	0.010	59.183	0.000	0.000	0.000	0.000	0.000	0.000
115	A	240	TRP	0	-0.015	-0.026	53.352	0.001	0.001	0.000	0.000	0.000	0.000
116	A	241	ASP	-1	-0.732	-0.866	58.304	0.020	0.020	0.000	0.000	0.000	0.000
117	A	242	ARG	1	0.804	0.898	59.183	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	243	PHE	0	0.039	0.017	55.606	0.000	0.000	0.000	0.000	0.000	0.000
119	A	244	LEU	0	-0.078	-0.015	56.878	0.001	0.001	0.000	0.000	0.000	0.000
120	A	245	VAL	0	0.002	0.004	56.699	0.000	0.000	0.000	0.000	0.000	0.000
121	A	246	GLY	0	0.017	0.002	58.485	0.001	0.001	0.000	0.000	0.000	0.000
122	A	247	GLY	0	-0.016	-0.013	59.413	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	248	TYR	0	0.014	0.020	54.412	0.000	0.000	0.000	0.000	0.000	0.000
124	A	249	LEU	0	0.029	0.026	52.483	0.000	0.000	0.000	0.000	0.000	0.000
125	A	250	SER	0	-0.040	-0.026	52.841	0.002	0.002	0.000	0.000	0.000	0.000
126	A	251	SER	0	0.018	0.008	47.693	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	252	ARG	1	0.889	0.922	49.981	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	253	VAL	0	-0.040	-0.024	50.986	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	254	LEU	0	-0.010	-0.002	50.880	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	255	LEU	0	0.045	0.033	45.693	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	256	GLU	-1	-0.863	-0.907	49.806	0.029	0.029	0.000	0.000	0.000	0.000
132	A	257	LEU	0	-0.082	-0.031	53.034	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	258	LEU	0	0.022	0.008	47.821	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	259	ARG	1	0.838	0.903	46.183	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	260	LYS	1	0.855	0.927	49.625	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	261	ALA	0	0.005	-0.004	52.623	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	262	LEU	0	0.012	-0.006	46.280	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	263	SER	0	0.012	0.010	49.557	0.000	0.000	0.000	0.000	0.000	0.000
139	A	264	ALA	0	-0.063	-0.024	50.901	0.000	0.000	0.000	0.000	0.000	0.000
140	A	265	SER	0	-0.086	-0.025	53.762	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	266	VAL	0	0.029	0.029	49.395	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	267	ASN	0	-0.016	-0.009	51.914	0.001	0.001	0.000	0.000	0.000	0.000
143	A	268	TRP	0	0.085	0.015	45.965	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	269	PRO	0	-0.004	0.009	48.246	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	270	ALA	0	-0.042	-0.015	49.835	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	271	ILE	0	0.030	0.014	46.295	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	272	GLY	0	0.026	0.011	45.299	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	273	SER	0	-0.043	-0.032	45.927	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	274	LEU	0	-0.085	-0.032	48.481	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	275	LEU	0	-0.012	-0.005	43.393	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	276	GLY	0	0.018	0.032	42.754	0.000	0.000	0.000	0.000	0.000	0.000
152	A	277	CYS	0	-0.112	-0.057	40.852	0.000	0.000	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.018	-0.008	41.810	0.000	0.000	0.000	0.000	0.000	0.000
154	A	279	ILE	0	0.028	0.009	41.757	0.001	0.001	0.000	0.000	0.000	0.000
155	A	280	TRP	0	-0.051	-0.026	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	281	PRO	0	0.017	-0.001	43.161	0.001	0.001	0.000	0.000	0.000	0.000
157	A	282	ASP	-1	-0.846	-0.904	39.402	0.041	0.041	0.000	0.000	0.000	0.000
158	A	283	VAL	0	-0.108	-0.063	42.790	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	284	ALA	0	-0.011	-0.014	40.696	0.002	0.002	0.000	0.000	0.000	0.000
160	A	285	SER	0	0.004	-0.003	40.393	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	286	GLU	-1	-0.784	-0.925	42.241	0.027	0.027	0.000	0.000	0.000	0.000
162	A	287	GLU	-1	-0.835	-0.915	37.525	0.049	0.049	0.000	0.000	0.000	0.000
163	A	288	LEU	0	-0.023	-0.008	40.645	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	289	LEU	0	0.020	0.025	37.286	0.000	0.000	0.000	0.000	0.000	0.000
165	A	290	LEU	0	0.010	-0.003	37.602	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.802	0.902	35.069	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	292	VAL	0	-0.054	-0.030	34.976	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	293	GLN	0	0.035	-0.002	35.675	0.004	0.004	0.000	0.000	0.000	0.000
169	A	294	HIS	0	0.012	-0.022	35.191	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	295	GLU	-1	-0.848	-0.894	33.257	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	296	CYS	0	-0.100	-0.068	29.004	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	297	LEU	0	0.006	0.019	29.640	0.001	0.001	0.000	0.000	0.000	0.000
173	A	298	GLU	-1	-0.779	-0.880	31.524	0.030	0.030	0.000	0.000	0.000	0.000
174	A	299	PHE	0	-0.044	-0.024	31.839	0.001	0.001	0.000	0.000	0.000	0.000
175	A	300	THR	0	0.053	0.035	33.879	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	301	LEU	0	-0.022	-0.010	35.652	0.001	0.001	0.000	0.000	0.000	0.000
177	A	302	ALA	0	0.020	0.018	37.298	0.000	0.000	0.000	0.000	0.000	0.000
178	A	303	VAL	0	-0.001	-0.002	39.085	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	304	LEU	0	-0.006	0.000	37.888	0.002	0.002	0.000	0.000	0.000	0.000
180	A	305	MET	0	-0.002	0.014	42.552	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	306	VAL	0	-0.021	0.000	41.904	0.002	0.002	0.000	0.000	0.000	0.000
182	A	307	VAL	0	-0.008	-0.011	45.343	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	308	PRO	0	0.036	-0.017	45.179	0.002	0.002	0.000	0.000	0.000	0.000
184	A	309	GLY	0	0.016	0.050	43.731	0.001	0.001	0.000	0.000	0.000	0.000
185	A	310	ALA	0	-0.037	-0.022	42.918	0.001	0.001	0.000	0.000	0.000	0.000
186	A	311	SER	0	-0.044	-0.033	44.959	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	312	THR	0	-0.054	-0.028	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	313	ASP	-1	-0.783	-0.863	38.495	0.045	0.045	0.000	0.000	0.000	0.000
189	A	314	ASP	-1	-0.877	-0.939	37.863	0.032	0.032	0.000	0.000	0.000	0.000
190	A	315	ARG	1	0.773	0.878	38.601	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	316	LEU	0	0.001	0.005	39.505	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	317	LEU	0	-0.040	-0.027	41.477	0.003	0.003	0.000	0.000	0.000	0.000
193	A	318	LEU	0	0.024	0.002	38.662	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	319	ALA	0	-0.041	-0.015	43.386	0.001	0.001	0.000	0.000	0.000	0.000
195	A	320	TRP	0	0.011	0.002	38.339	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	321	PRO	0	-0.008	0.005	42.546	0.000	0.000	0.000	0.000	0.000	0.000
197	A	322	LEU	0	0.069	0.052	41.473	0.003	0.003	0.000	0.000	0.000	0.000
198	A	323	GLU	-1	-0.887	-0.919	44.104	0.038	0.038	0.000	0.000	0.000	0.000
199	A	324	GLY	0	0.019	-0.001	46.770	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	325	LEU	0	-0.016	-0.007	45.938	0.001	0.001	0.000	0.000	0.000	0.000
201	A	326	ALA	0	0.021	-0.002	48.153	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	327	SER	0	0.017	-0.009	48.069	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	328	ASN	0	0.005	0.011	49.131	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	329	LEU	0	-0.024	0.000	47.762	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	330	TRP	0	-0.011	-0.021	45.922	0.000	0.000	0.000	0.000	0.000	0.000
206	A	331	LEU	0	0.018	0.016	38.534	0.001	0.001	0.000	0.000	0.000	0.000
207	A	332	GLN	0	0.026	0.008	39.245	0.001	0.001	0.000	0.000	0.000	0.000
208	A	333	ASP	-1	-0.771	-0.858	36.631	0.053	0.053	0.000	0.000	0.000	0.000
209	A	334	LEU	0	0.026	-0.006	34.449	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	335	TYR	0	0.003	-0.015	29.920	0.000	0.000	0.000	0.000	0.000	0.000
211	A	336	PRO	0	-0.010	-0.003	32.448	0.001	0.001	0.000	0.000	0.000	0.000
212	A	337	VAL	0	-0.002	0.006	33.805	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	338	GLU	-1	-0.874	-0.933	29.502	0.085	0.085	0.000	0.000	0.000	0.000
214	A	339	THR	0	-0.037	-0.034	28.518	0.004	0.004	0.000	0.000	0.000	0.000
215	A	340	ALA	0	-0.015	0.000	29.161	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.793	0.869	28.982	-0.074	-0.074	0.000	0.000	0.000	0.000
217	A	342	LEU	0	0.049	0.011	23.949	0.002	0.002	0.000	0.000	0.000	0.000
218	A	343	ARG	1	0.781	0.877	25.399	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	344	ALA	0	-0.010	-0.009	26.997	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	345	LEU	0	-0.031	-0.015	24.801	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	346	ASP	-1	-0.732	-0.844	21.497	0.106	0.106	0.000	0.000	0.000	0.000
222	A	347	ASP	-1	-0.876	-0.933	23.630	0.024	0.024	0.000	0.000	0.000	0.000
223	A	348	GLN	0	-0.089	-0.032	26.136	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	349	ASP	-1	-0.794	-0.882	21.767	0.097	0.097	0.000	0.000	0.000	0.000
225	A	350	ALA	0	-0.069	-0.027	21.157	0.001	0.001	0.000	0.000	0.000	0.000
226	A	351	GLY	0	-0.015	0.016	18.786	0.003	0.003	0.000	0.000	0.000	0.000
227	A	352	THR	0	-0.085	-0.065	15.049	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	353	ARG	1	0.776	0.863	17.827	-0.100	-0.100	0.000	0.000	0.000	0.000
229	A	354	ARG	1	0.788	0.863	20.039	-0.047	-0.047	0.000	0.000	0.000	0.000
230	A	355	ARG	1	0.717	0.814	12.862	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	356	LEU	0	0.035	0.016	14.676	0.003	0.003	0.000	0.000	0.000	0.000
232	A	357	LEU	0	0.019	0.029	17.133	0.011	0.011	0.000	0.000	0.000	0.000
233	A	358	LEU	0	0.004	0.006	19.338	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	359	LEU	0	-0.012	-0.014	12.703	0.000	0.000	0.000	0.000	0.000	0.000
235	A	360	LEU	0	0.007	0.011	16.808	0.013	0.013	0.000	0.000	0.000	0.000
236	A	361	CYS	0	-0.015	-0.004	18.247	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	362	GLY	0	-0.046	-0.025	18.703	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	363	ILE	0	-0.022	-0.012	13.311	0.002	0.002	0.000	0.000	0.000	0.000
239	A	364	CYS	0	-0.053	-0.021	17.592	0.009	0.009	0.000	0.000	0.000	0.000
240	A	365	ARG	1	0.888	0.919	20.854	-0.105	-0.105	0.000	0.000	0.000	0.000
241	A	366	GLY	0	-0.018	0.006	19.531	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	367	HIS	0	0.034	0.006	18.438	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	368	PRO	0	-0.018	-0.017	21.390	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	369	ALA	0	0.026	0.029	23.256	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	370	LEU	0	-0.003	-0.004	18.799	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	371	VAL	0	-0.008	0.014	23.326	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	372	ARG	1	0.781	0.878	25.804	-0.114	-0.114	0.000	0.000	0.000	0.000
248	A	373	LEU	0	-0.039	-0.010	22.416	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	374	GLY	0	0.063	0.034	24.944	0.003	0.003	0.000	0.000	0.000	0.000
250	A	375	TRP	0	0.096	0.020	24.836	0.006	0.006	0.000	0.000	0.000	0.000
251	A	376	SER	0	0.021	0.020	26.585	0.006	0.006	0.000	0.000	0.000	0.000
252	A	377	HIS	0	0.021	0.006	26.364	0.002	0.002	0.000	0.000	0.000	0.000
253	A	378	LEU	0	0.058	0.015	21.139	0.007	0.007	0.000	0.000	0.000	0.000
254	A	379	THR	0	-0.005	-0.027	23.210	0.006	0.006	0.000	0.000	0.000	0.000
255	A	380	GLN	0	-0.032	-0.017	25.509	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	381	VAL	0	-0.023	0.011	20.418	0.000	0.000	0.000	0.000	0.000	0.000
257	A	382	VAL	0	-0.018	-0.015	19.918	0.007	0.007	0.000	0.000	0.000	0.000
258	A	383	LEU	0	-0.033	-0.016	22.116	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	384	HIS	0	-0.017	-0.004	23.852	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	385	LEU	0	0.014	0.006	18.201	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	386	GLY	0	-0.017	-0.001	21.418	0.006	0.006	0.000	0.000	0.000	0.000
262	A	387	GLU	-1	-0.780	-0.871	22.768	0.074	0.074	0.000	0.000	0.000	0.000
263	A	388	GLU	-1	-0.938	-0.963	21.102	0.177	0.177	0.000	0.000	0.000	0.000
264	A	389	GLU	-1	-0.952	-0.977	22.801	0.088	0.088	0.000	0.000	0.000	0.000
265	A	390	VAL	0	-0.044	-0.021	17.848	0.000	0.000	0.000	0.000	0.000	0.000
266	A	391	ALA	0	-0.021	-0.011	15.796	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	392	TRP	0	0.136	0.051	16.243	0.057	0.057	0.000	0.000	0.000	0.000
268	A	393	THR	0	0.036	0.029	14.359	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	394	GLU	-1	-0.819	-0.908	10.808	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-1.002	-0.996	9.495	0.301	0.301	0.000	0.000	0.000	0.000
271	A	396	ALA	0	0.027	0.023	9.310	0.223	0.223	0.000	0.000	0.000	0.000
272	A	397	LEU	0	0.000	0.008	11.024	0.021	0.021	0.000	0.000	0.000	0.000
273	A	398	GLY	0	0.013	-0.006	7.910	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	399	GLU	-1	-0.860	-0.924	8.859	0.449	0.449	0.000	0.000	0.000	0.000
275	A	400	ARG	1	0.776	0.876	10.760	-0.409	-0.409	0.000	0.000	0.000	0.000
276	A	401	PHE	0	0.027	0.002	11.160	-0.052	-0.052	0.000	0.000	0.000	0.000
277	A	402	LEU	0	-0.039	-0.016	8.236	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	403	GLN	0	0.081	0.054	12.493	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	404	ALA	0	0.007	-0.006	15.624	-0.040	-0.040	0.000	0.000	0.000	0.000
280	A	405	LEU	0	-0.027	-0.013	13.610	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	406	GLU	-1	-0.904	-0.962	15.413	0.324	0.324	0.000	0.000	0.000	0.000
282	A	407	PHE	0	-0.003	0.000	18.139	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	408	LEU	0	-0.013	0.001	19.421	-0.024	-0.024	0.000	0.000	0.000	0.000
284	A	409	VAL	0	0.020	0.013	19.224	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	410	GLY	0	0.032	0.021	22.081	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	411	SER	0	-0.029	-0.037	24.289	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	412	LEU	0	-0.066	-0.032	23.323	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	413	GLU	-1	-0.929	-0.961	24.479	0.172	0.172	0.000	0.000	0.000	0.000
289	A	414	GLN	0	-0.105	-0.044	27.864	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	415	ALA	0	-0.012	-0.007	30.052	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	416	SER	0	-0.069	-0.035	30.102	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	417	LEU	0	0.042	0.024	26.183	0.007	0.007	0.000	0.000	0.000	0.000
293	A	418	PRO	0	-0.026	0.004	29.651	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	419	CYS	0	-0.008	-0.007	30.813	0.004	0.004	0.000	0.000	0.000	0.000
295	A	420	HIS	0	0.004	0.000	29.726	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	421	PHE	0	0.000	-0.004	30.955	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	422	ASN	0	-0.039	-0.031	35.075	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	423	PRO	0	0.049	0.023	34.865	0.002	0.002	0.000	0.000	0.000	0.000
299	A	424	SER	0	-0.049	-0.024	35.923	0.002	0.002	0.000	0.000	0.000	0.000
300	A	425	VAL	0	-0.019	-0.007	35.240	0.000	0.000	0.000	0.000	0.000	0.000
301	A	426	ASN	0	0.044	0.014	32.840	0.008	0.008	0.000	0.000	0.000	0.000
302	A	427	LEU	0	-0.001	-0.007	29.582	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	428	LEU	0	0.053	0.034	27.559	0.001	0.001	0.000	0.000	0.000	0.000
304	A	429	GLY	0	-0.038	-0.018	31.822	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	430	ASN	0	-0.081	-0.038	34.623	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	431	PHE	0	-0.015	-0.008	28.564	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	432	ARG	1	0.799	0.880	33.746	-0.098	-0.098	0.000	0.000	0.000	0.000
308	A	433	GLU	-1	-0.905	-0.959	33.016	0.098	0.098	0.000	0.000	0.000	0.000
309	A	434	GLU	-1	-0.804	-0.900	31.669	0.100	0.100	0.000	0.000	0.000	0.000
310	A	435	GLU	-1	-0.824	-0.883	29.780	0.105	0.105	0.000	0.000	0.000	0.000
311	A	436	ILE	0	-0.008	-0.001	28.031	0.009	0.009	0.000	0.000	0.000	0.000
312	A	437	ASP	-1	-0.881	-0.932	26.802	0.141	0.141	0.000	0.000	0.000	0.000
313	A	438	ASP	-1	-0.976	-0.990	25.733	0.176	0.176	0.000	0.000	0.000	0.000
314	A	439	ILE	0	-0.019	-0.018	23.421	0.017	0.017	0.000	0.000	0.000	0.000
315	A	440	GLY	0	0.040	0.020	22.117	0.018	0.018	0.000	0.000	0.000	0.000
316	A	441	TYR	0	-0.040	-0.030	21.251	0.022	0.022	0.000	0.000	0.000	0.000
317	A	442	VAL	0	-0.048	-0.022	19.154	0.026	0.026	0.000	0.000	0.000	0.000
318	A	443	LEU	0	-0.006	-0.006	17.433	0.036	0.036	0.000	0.000	0.000	0.000
319	A	444	TYR	0	-0.013	-0.002	14.161	0.032	0.032	0.000	0.000	0.000	0.000
320	A	445	SER	0	-0.023	-0.002	12.208	0.002	0.002	0.000	0.000	0.000	0.000
321	A	446	GLY	0	0.036	0.014	11.953	0.066	0.066	0.000	0.000	0.000	0.000
322	A	447	LEU	0	0.032	0.013	11.243	0.062	0.062	0.000	0.000	0.000	0.000
323	A	448	GLN	0	-0.105	-0.047	10.826	0.030	0.030	0.000	0.000	0.000	0.000
324	A	449	VAL	0	-0.031	-0.027	9.225	0.063	0.063	0.000	0.000	0.000	0.000
325	A	450	PRO	0	0.048	0.062	6.798	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	451	GLU	-1	-0.795	-0.914	3.543	1.897	2.395	0.034	-0.210	-0.323	-0.001
327	A	452	SER	0	-0.115	-0.064	8.202	-0.095	-0.095	0.000	0.000	0.000	0.000
328	A	453	LEU	0	0.003	0.012	11.472	-0.076	-0.076	0.000	0.000	0.000	0.000
329	A	454	PHE	0	-0.045	-0.008	7.136	-0.082	-0.082	0.000	0.000	0.000	0.000

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