FMO DATABASE

FMODB ID: 6N2ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4867135.680757
FMO2-HF: Nuclear repulsion	4740415.861597
FMO2-HF: Total energy	-126719.819159
FMO2-MP2: Total energy	-127094.336386

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.
-20.126	-11.924	0.697	-4.067	-4.831	-0.027

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 : -0.027 / q_NPA : -0.030

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	0.050	0.020	3.288	-1.882	0.403	0.002	-0.949	-1.338	-0.001
4	A	129	GLU	-1	-0.915	-0.960	2.529	-17.541	-12.621	0.684	-2.771	-2.833	-0.026
5	A	130	ARG	1	0.903	0.951	3.718	-3.509	-2.860	0.002	-0.224	-0.427	0.001
6	A	131	LEU	0	0.048	0.044	6.190	0.285	0.285	0.000	0.000	0.000	0.000
7	A	132	LEU	0	0.046	0.023	8.324	0.046	0.046	0.000	0.000	0.000	0.000
8	A	133	ALA	0	-0.100	-0.051	8.567	0.073	0.073	0.000	0.000	0.000	0.000
9	A	134	PHE	0	0.008	-0.005	10.194	0.077	0.077	0.000	0.000	0.000	0.000
10	A	135	GLU	-1	-0.735	-0.850	12.220	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	136	ARG	1	0.912	0.956	11.106	0.387	0.387	0.000	0.000	0.000	0.000
12	A	137	LYS	1	0.833	0.907	10.772	0.254	0.254	0.000	0.000	0.000	0.000
13	A	138	HIS	0	-0.007	0.001	14.898	0.017	0.017	0.000	0.000	0.000	0.000
14	A	139	VAL	0	-0.025	0.011	16.487	0.017	0.017	0.000	0.000	0.000	0.000
15	A	140	ILE	0	-0.035	-0.011	16.633	0.008	0.008	0.000	0.000	0.000	0.000
16	A	141	THR	0	0.029	0.028	19.974	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	142	PRO	0	-0.016	-0.017	23.119	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	143	GLU	-1	-0.871	-0.944	25.077	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	144	ALA	0	-0.008	0.001	27.759	0.006	0.006	0.000	0.000	0.000	0.000
20	A	145	HIS	0	0.046	0.018	27.365	0.003	0.003	0.000	0.000	0.000	0.000
21	A	146	VAL	0	0.016	0.009	27.161	0.005	0.005	0.000	0.000	0.000	0.000
22	A	147	THR	0	-0.044	-0.041	30.109	0.004	0.004	0.000	0.000	0.000	0.000
23	A	148	LEU	0	-0.015	0.012	33.054	0.003	0.003	0.000	0.000	0.000	0.000
24	A	149	ALA	0	0.032	0.015	32.340	0.003	0.003	0.000	0.000	0.000	0.000
25	A	150	LYS	1	0.909	0.955	31.396	0.024	0.024	0.000	0.000	0.000	0.000
26	A	151	GLN	0	-0.081	-0.023	35.872	0.001	0.001	0.000	0.000	0.000	0.000
27	A	152	LEU	0	0.054	0.031	36.983	0.002	0.002	0.000	0.000	0.000	0.000
28	A	153	ALA	0	0.015	0.009	37.326	0.002	0.002	0.000	0.000	0.000	0.000
29	A	154	GLY	0	-0.019	-0.011	39.300	0.002	0.002	0.000	0.000	0.000	0.000
30	A	155	ASP	-1	-0.846	-0.936	41.289	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	156	ILE	0	-0.026	-0.025	40.693	0.001	0.001	0.000	0.000	0.000	0.000
32	A	157	ALA	0	-0.013	0.004	42.940	0.001	0.001	0.000	0.000	0.000	0.000
33	A	158	LEU	0	0.010	0.007	44.850	0.001	0.001	0.000	0.000	0.000	0.000
34	A	159	GLU	-1	-0.909	-0.948	47.511	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	160	LEU	0	-0.023	-0.004	45.881	0.001	0.001	0.000	0.000	0.000	0.000
36	A	161	GLN	0	0.015	-0.008	48.750	0.001	0.001	0.000	0.000	0.000	0.000
37	A	162	ALA	0	-0.018	-0.004	50.344	0.001	0.001	0.000	0.000	0.000	0.000
38	A	163	TYR	0	-0.099	-0.126	52.138	0.001	0.001	0.000	0.000	0.000	0.000
39	A	164	LEU	0	0.011	0.007	50.784	0.000	0.000	0.000	0.000	0.000	0.000
40	A	165	ARG	1	0.957	0.972	53.254	0.002	0.002	0.000	0.000	0.000	0.000
41	A	166	SER	0	-0.086	-0.028	56.171	0.000	0.000	0.000	0.000	0.000	0.000
42	A	167	LYS	1	0.881	0.932	56.987	0.001	0.001	0.000	0.000	0.000	0.000
43	A	168	PHE	0	-0.029	-0.009	55.786	0.001	0.001	0.000	0.000	0.000	0.000
44	A	169	PRO	0	0.002	0.022	58.060	0.000	0.000	0.000	0.000	0.000	0.000
45	A	170	GLU	-1	-0.908	-0.969	60.014	0.002	0.002	0.000	0.000	0.000	0.000
46	A	171	LEU	0	-0.080	-0.042	56.219	0.001	0.001	0.000	0.000	0.000	0.000
47	A	172	PRO	0	-0.005	0.022	56.210	0.000	0.000	0.000	0.000	0.000	0.000
48	A	173	PHE	0	0.061	0.005	50.428	0.001	0.001	0.000	0.000	0.000	0.000
49	A	174	GLY	0	0.022	0.007	49.960	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	175	ALA	0	-0.096	-0.060	47.856	0.000	0.000	0.000	0.000	0.000	0.000
51	A	176	LEU	0	-0.014	-0.013	45.145	0.001	0.001	0.000	0.000	0.000	0.000
52	A	177	VAL	0	-0.008	-0.001	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	178	PRO	0	-0.008	0.006	38.378	0.001	0.001	0.000	0.000	0.000	0.000
54	A	179	GLY	0	0.031	0.000	35.820	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	180	GLY	0	-0.004	0.013	33.076	0.001	0.001	0.000	0.000	0.000	0.000
56	A	181	PRO	0	0.076	0.023	27.535	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	182	LEU	0	-0.033	0.011	28.495	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	183	TYR	0	-0.042	-0.043	30.289	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	184	ASP	-1	-0.875	-0.902	30.046	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	185	GLY	0	-0.056	-0.024	26.861	0.002	0.002	0.000	0.000	0.000	0.000
61	A	186	LEU	0	-0.012	0.011	25.364	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	187	GLN	0	-0.071	-0.054	22.601	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	188	ALA	0	0.073	0.018	23.549	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	189	GLY	0	0.006	0.005	25.031	0.000	0.000	0.000	0.000	0.000	0.000
65	A	190	THR	0	-0.018	-0.020	27.300	0.002	0.002	0.000	0.000	0.000	0.000
66	A	191	ALA	0	-0.024	0.005	24.878	0.002	0.002	0.000	0.000	0.000	0.000
67	A	192	GLU	-1	-0.918	-0.961	26.520	0.021	0.021	0.000	0.000	0.000	0.000
68	A	193	HIS	0	0.009	0.001	29.427	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	194	VAL	0	-0.023	-0.004	32.697	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	195	ARG	1	0.824	0.878	34.467	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	196	LEU	0	0.036	0.021	37.510	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	197	LEU	0	-0.024	-0.002	39.407	0.001	0.001	0.000	0.000	0.000	0.000
73	A	198	ALA	0	0.047	0.009	42.785	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	199	PRO	0	-0.009	0.009	45.795	0.001	0.001	0.000	0.000	0.000	0.000
75	A	200	LEU	0	0.007	0.005	47.742	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	201	GLU	-1	-0.956	-0.970	50.723	0.001	0.001	0.000	0.000	0.000	0.000
77	A	202	LEU	0	-0.051	-0.019	51.933	0.000	0.000	0.000	0.000	0.000	0.000
78	A	203	GLU	-1	-0.746	-0.886	54.792	0.004	0.004	0.000	0.000	0.000	0.000
79	A	204	PRO	0	0.027	0.004	56.059	0.001	0.001	0.000	0.000	0.000	0.000
80	A	205	GLY	0	-0.007	-0.003	56.474	0.000	0.000	0.000	0.000	0.000	0.000
81	A	206	LEU	0	-0.018	-0.003	58.292	0.000	0.000	0.000	0.000	0.000	0.000
82	A	207	TRP	0	-0.002	-0.023	54.794	0.001	0.001	0.000	0.000	0.000	0.000
83	A	208	SER	0	-0.011	-0.004	54.055	0.000	0.000	0.000	0.000	0.000	0.000
84	A	209	LEU	0	-0.024	0.007	47.520	0.000	0.000	0.000	0.000	0.000	0.000
85	A	210	VAL	0	-0.045	-0.033	50.673	0.000	0.000	0.000	0.000	0.000	0.000
86	A	211	PRO	0	0.090	0.049	46.065	0.000	0.000	0.000	0.000	0.000	0.000
87	A	212	GLY	0	0.048	0.017	46.298	0.000	0.000	0.000	0.000	0.000	0.000
88	A	213	VAL	0	-0.036	-0.012	44.621	0.000	0.000	0.000	0.000	0.000	0.000
89	A	214	ASP	-1	-0.897	-0.947	46.772	0.018	0.018	0.000	0.000	0.000	0.000
90	A	215	THR	0	-0.167	-0.088	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	216	VAL	0	-0.011	-0.028	51.400	0.000	0.000	0.000	0.000	0.000	0.000
92	A	217	ALA	0	-0.037	0.006	48.591	0.001	0.001	0.000	0.000	0.000	0.000
93	A	218	ALA	0	0.045	0.029	47.883	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	219	GLU	-1	-0.890	-0.946	41.837	0.027	0.027	0.000	0.000	0.000	0.000
95	A	220	PRO	0	0.049	0.020	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	221	ARG	1	0.924	0.957	35.301	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	222	CYS	0	-0.056	-0.020	40.793	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	223	TRP	0	0.070	0.039	42.960	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	224	ALA	0	-0.032	-0.016	46.859	0.000	0.000	0.000	0.000	0.000	0.000
100	A	225	VAL	0	0.050	0.037	50.064	0.000	0.000	0.000	0.000	0.000	0.000
101	A	226	ARG	1	0.901	0.952	52.453	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	227	ARG	1	0.798	0.892	55.964	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	228	THR	0	-0.037	-0.023	58.351	0.000	0.000	0.000	0.000	0.000	0.000
104	A	229	GLN	0	-0.006	-0.012	60.948	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	230	LEU	0	0.002	0.001	62.883	0.000	0.000	0.000	0.000	0.000	0.000
106	A	231	GLU	-1	-0.978	-0.969	66.123	0.006	0.006	0.000	0.000	0.000	0.000
107	A	232	PHE	0	-0.014	-0.025	68.674	0.000	0.000	0.000	0.000	0.000	0.000
108	A	233	HIS	0	0.030	0.028	65.574	0.000	0.000	0.000	0.000	0.000	0.000
109	A	234	PRO	0	0.026	0.026	66.059	0.000	0.000	0.000	0.000	0.000	0.000
110	A	235	ARG	1	0.875	0.900	62.877	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	236	GLY	0	-0.037	-0.032	65.018	0.000	0.000	0.000	0.000	0.000	0.000
112	A	237	CYS	0	-0.068	-0.023	65.780	0.000	0.000	0.000	0.000	0.000	0.000
113	A	238	SER	0	0.004	0.010	59.926	0.000	0.000	0.000	0.000	0.000	0.000
114	A	239	PRO	0	0.025	0.026	59.429	0.000	0.000	0.000	0.000	0.000	0.000
115	A	240	TRP	0	-0.011	-0.024	53.759	0.000	0.000	0.000	0.000	0.000	0.000
116	A	241	ASP	-1	-0.724	-0.868	58.547	0.006	0.006	0.000	0.000	0.000	0.000
117	A	242	ARG	1	0.908	0.962	59.660	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	243	PHE	0	-0.012	-0.004	55.843	0.000	0.000	0.000	0.000	0.000	0.000
119	A	244	LEU	0	-0.048	-0.010	56.953	0.001	0.001	0.000	0.000	0.000	0.000
120	A	245	VAL	0	0.005	0.012	57.017	0.000	0.000	0.000	0.000	0.000	0.000
121	A	246	GLY	0	0.003	-0.002	58.603	0.000	0.000	0.000	0.000	0.000	0.000
122	A	247	GLY	0	-0.021	-0.012	60.094	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	248	TYR	0	0.008	0.006	54.487	0.000	0.000	0.000	0.000	0.000	0.000
124	A	249	LEU	0	0.033	0.025	52.770	0.000	0.000	0.000	0.000	0.000	0.000
125	A	250	SER	0	-0.041	-0.026	53.046	0.001	0.001	0.000	0.000	0.000	0.000
126	A	251	SER	0	0.045	0.017	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	252	ARG	1	0.974	0.993	50.386	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	253	VAL	0	-0.038	-0.019	51.378	0.000	0.000	0.000	0.000	0.000	0.000
129	A	254	LEU	0	-0.004	-0.010	51.236	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	255	LEU	0	0.019	0.008	46.087	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	256	GLU	-1	-0.976	-0.982	50.158	0.009	0.009	0.000	0.000	0.000	0.000
132	A	257	LEU	0	-0.084	-0.037	52.987	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	258	LEU	0	0.020	0.007	47.798	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	259	ARG	1	1.031	1.028	47.228	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	260	LYS	1	0.896	0.945	50.280	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	261	ALA	0	-0.006	-0.017	52.715	0.000	0.000	0.000	0.000	0.000	0.000
137	A	262	LEU	0	0.047	0.018	46.226	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	263	SER	0	-0.001	0.001	49.955	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	264	ALA	0	-0.035	-0.014	50.902	0.000	0.000	0.000	0.000	0.000	0.000
140	A	265	SER	0	-0.051	0.051	53.851	0.000	0.000	0.000	0.000	0.000	0.000
141	A	266	VAL	0	0.056	0.055	49.720	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	267	ASN	0	-0.030	-0.022	52.203	0.000	0.000	0.000	0.000	0.000	0.000
143	A	268	TRP	0	0.073	0.003	46.107	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	269	PRO	0	-0.022	0.003	48.519	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	270	ALA	0	-0.029	-0.016	49.931	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	271	ILE	0	0.045	0.027	46.443	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	272	GLY	0	0.036	0.021	45.579	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	273	SER	0	-0.063	-0.039	46.130	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	274	LEU	0	-0.048	-0.025	48.408	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	275	LEU	0	-0.012	-0.007	43.604	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	276	GLY	0	-0.016	0.018	43.151	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	277	CYS	0	-0.089	-0.051	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	278	LEU	0	-0.019	-0.014	41.707	0.001	0.001	0.000	0.000	0.000	0.000
154	A	279	ILE	0	0.020	0.015	41.697	0.000	0.000	0.000	0.000	0.000	0.000
155	A	280	TRP	0	-0.061	-0.029	39.378	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	281	PRO	0	0.018	0.004	43.035	0.000	0.000	0.000	0.000	0.000	0.000
157	A	282	ASP	-1	-0.863	-0.905	39.645	0.012	0.012	0.000	0.000	0.000	0.000
158	A	283	VAL	0	-0.082	-0.055	42.760	0.000	0.000	0.000	0.000	0.000	0.000
159	A	284	ALA	0	0.005	-0.013	41.446	0.002	0.002	0.000	0.000	0.000	0.000
160	A	285	SER	0	-0.030	-0.001	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	286	GLU	-1	-0.895	-0.982	42.204	0.007	0.007	0.000	0.000	0.000	0.000
162	A	287	GLU	-1	-0.870	-0.931	37.792	0.012	0.012	0.000	0.000	0.000	0.000
163	A	288	LEU	0	-0.039	-0.018	40.609	0.000	0.000	0.000	0.000	0.000	0.000
164	A	289	LEU	0	0.004	0.004	36.941	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	290	LEU	0	0.011	0.003	37.425	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.819	0.958	34.954	0.005	0.005	0.000	0.000	0.000	0.000
167	A	292	VAL	0	-0.051	-0.022	34.797	0.000	0.000	0.000	0.000	0.000	0.000
168	A	293	GLN	0	0.195	0.061	35.855	0.001	0.001	0.000	0.000	0.000	0.000
169	A	294	HIS	0	-0.069	-0.069	35.556	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	295	GLU	-1	-0.911	-0.944	34.024	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	296	CYS	0	-0.093	-0.060	29.290	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	297	LEU	0	0.011	0.011	30.037	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	298	GLU	-1	-0.827	-0.924	31.691	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	299	PHE	0	-0.057	-0.029	31.993	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	300	THR	0	0.083	0.050	33.993	0.000	0.000	0.000	0.000	0.000	0.000
176	A	301	LEU	0	-0.020	-0.002	35.733	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	302	ALA	0	0.016	0.015	37.748	0.001	0.001	0.000	0.000	0.000	0.000
178	A	303	VAL	0	0.002	-0.005	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	304	LEU	0	-0.015	-0.006	38.491	0.001	0.001	0.000	0.000	0.000	0.000
180	A	305	MET	0	-0.004	0.017	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	306	VAL	0	-0.002	0.003	42.207	0.001	0.001	0.000	0.000	0.000	0.000
182	A	307	VAL	0	-0.001	-0.003	45.538	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	308	PRO	0	0.056	-0.011	45.207	0.001	0.001	0.000	0.000	0.000	0.000
184	A	309	GLY	0	-0.003	0.027	44.415	0.000	0.000	0.000	0.000	0.000	0.000
185	A	310	ALA	0	-0.018	-0.024	42.999	0.001	0.001	0.000	0.000	0.000	0.000
186	A	311	SER	0	-0.033	-0.015	45.095	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	312	THR	0	-0.001	-0.011	42.084	0.000	0.000	0.000	0.000	0.000	0.000
188	A	313	ASP	-1	-0.848	-0.899	38.793	0.014	0.014	0.000	0.000	0.000	0.000
189	A	314	ASP	-1	-0.873	-0.932	38.514	0.005	0.005	0.000	0.000	0.000	0.000
190	A	315	ARG	1	0.796	0.897	38.364	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	316	LEU	0	-0.002	0.000	39.775	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	317	LEU	0	-0.051	-0.020	41.481	0.002	0.002	0.000	0.000	0.000	0.000
193	A	318	LEU	0	0.024	-0.010	38.811	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	319	ALA	0	-0.026	-0.008	43.542	0.001	0.001	0.000	0.000	0.000	0.000
195	A	320	TRP	0	0.005	-0.009	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	321	PRO	0	0.003	0.006	42.598	0.000	0.000	0.000	0.000	0.000	0.000
197	A	322	LEU	0	0.060	0.031	40.752	0.001	0.001	0.000	0.000	0.000	0.000
198	A	323	GLU	-1	-0.973	-0.995	44.017	0.014	0.014	0.000	0.000	0.000	0.000
199	A	324	GLY	0	-0.026	0.005	46.261	0.000	0.000	0.000	0.000	0.000	0.000
200	A	325	LEU	0	-0.011	-0.021	45.815	0.000	0.000	0.000	0.000	0.000	0.000
201	A	326	ALA	0	0.007	-0.001	48.003	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	327	SER	0	0.071	0.030	48.086	0.000	0.000	0.000	0.000	0.000	0.000
203	A	328	ASN	0	-0.023	-0.008	49.539	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	329	LEU	0	-0.017	-0.002	47.740	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	330	TRP	0	0.016	0.018	45.985	0.000	0.000	0.000	0.000	0.000	0.000
206	A	331	LEU	0	0.033	0.011	38.862	0.001	0.001	0.000	0.000	0.000	0.000
207	A	332	GLN	0	0.012	0.014	38.955	0.000	0.000	0.000	0.000	0.000	0.000
208	A	333	ASP	-1	-0.768	-0.878	36.422	0.014	0.014	0.000	0.000	0.000	0.000
209	A	334	LEU	0	0.009	-0.010	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	335	TYR	0	-0.018	-0.014	30.085	0.000	0.000	0.000	0.000	0.000	0.000
211	A	336	PRO	0	-0.015	-0.017	32.776	0.000	0.000	0.000	0.000	0.000	0.000
212	A	337	VAL	0	-0.013	0.005	34.166	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	338	GLU	-1	-0.877	-0.952	29.619	0.026	0.026	0.000	0.000	0.000	0.000
214	A	339	THR	0	-0.033	-0.016	28.967	0.000	0.000	0.000	0.000	0.000	0.000
215	A	340	ALA	0	-0.001	0.003	29.699	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.791	0.871	28.874	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	342	LEU	0	0.054	0.018	24.113	0.001	0.001	0.000	0.000	0.000	0.000
218	A	343	ARG	1	0.905	0.956	25.893	0.001	0.001	0.000	0.000	0.000	0.000
219	A	344	ALA	0	-0.038	-0.016	27.928	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	345	LEU	0	-0.037	-0.023	25.104	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	346	ASP	-1	-0.736	-0.860	22.079	0.028	0.028	0.000	0.000	0.000	0.000
222	A	347	ASP	-1	-0.954	-0.977	24.305	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	348	GLN	0	-0.101	-0.049	26.480	0.000	0.000	0.000	0.000	0.000	0.000
224	A	349	ASP	-1	-0.805	-0.894	22.090	0.035	0.035	0.000	0.000	0.000	0.000
225	A	350	ALA	0	-0.075	-0.028	21.248	0.003	0.003	0.000	0.000	0.000	0.000
226	A	351	GLY	0	0.003	0.023	19.631	0.003	0.003	0.000	0.000	0.000	0.000
227	A	352	THR	0	-0.086	-0.071	15.377	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	353	ARG	1	0.811	0.903	17.973	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	354	ARG	1	0.904	0.935	20.108	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	355	ARG	1	0.716	0.829	13.179	0.032	0.032	0.000	0.000	0.000	0.000
231	A	356	LEU	0	0.029	0.013	14.669	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	357	LEU	0	0.014	0.016	17.369	0.001	0.001	0.000	0.000	0.000	0.000
233	A	358	LEU	0	0.004	-0.007	20.074	0.000	0.000	0.000	0.000	0.000	0.000
234	A	359	LEU	0	-0.023	-0.010	13.359	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	360	LEU	0	-0.007	0.007	16.743	0.003	0.003	0.000	0.000	0.000	0.000
236	A	361	CYS	0	0.002	0.006	18.566	0.004	0.004	0.000	0.000	0.000	0.000
237	A	362	GLY	0	-0.031	-0.030	19.183	0.002	0.002	0.000	0.000	0.000	0.000
238	A	363	ILE	0	-0.008	-0.009	13.820	0.000	0.000	0.000	0.000	0.000	0.000
239	A	364	CYS	0	-0.039	-0.011	17.981	0.012	0.012	0.000	0.000	0.000	0.000
240	A	365	ARG	1	0.954	0.987	21.040	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	366	GLY	0	-0.030	-0.005	19.678	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	367	HIS	0	0.020	0.007	18.242	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	368	PRO	0	-0.011	-0.012	21.713	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	369	ALA	0	0.039	0.025	23.338	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	370	LEU	0	-0.019	-0.010	19.123	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	371	VAL	0	0.030	0.030	23.675	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	372	ARG	1	0.823	0.913	26.087	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	373	LEU	0	-0.039	-0.003	22.804	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	374	GLY	0	0.065	0.028	25.067	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	375	TRP	0	0.096	0.017	25.479	0.002	0.002	0.000	0.000	0.000	0.000
251	A	376	SER	0	0.028	0.015	26.790	0.001	0.001	0.000	0.000	0.000	0.000
252	A	377	HIS	0	0.022	0.015	26.514	0.000	0.000	0.000	0.000	0.000	0.000
253	A	378	LEU	0	0.063	0.020	21.105	0.003	0.003	0.000	0.000	0.000	0.000
254	A	379	THR	0	-0.015	-0.021	23.320	0.001	0.001	0.000	0.000	0.000	0.000
255	A	380	GLN	0	-0.046	-0.019	25.527	0.000	0.000	0.000	0.000	0.000	0.000
256	A	381	VAL	0	-0.017	0.012	20.407	0.001	0.001	0.000	0.000	0.000	0.000
257	A	382	VAL	0	-0.004	-0.013	19.960	0.004	0.004	0.000	0.000	0.000	0.000
258	A	383	LEU	0	-0.046	-0.020	22.165	0.000	0.000	0.000	0.000	0.000	0.000
259	A	384	HIS	0	0.001	0.008	22.900	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	385	LEU	0	-0.007	0.001	17.739	0.001	0.001	0.000	0.000	0.000	0.000
261	A	386	GLY	0	-0.015	-0.022	21.560	0.001	0.001	0.000	0.000	0.000	0.000
262	A	387	GLU	-1	-0.857	-0.883	22.547	0.027	0.027	0.000	0.000	0.000	0.000
263	A	388	GLU	-1	-0.935	-0.980	22.277	0.068	0.068	0.000	0.000	0.000	0.000
264	A	389	GLU	-1	-0.997	-0.981	22.898	0.034	0.034	0.000	0.000	0.000	0.000
265	A	390	VAL	0	-0.009	-0.011	17.793	0.004	0.004	0.000	0.000	0.000	0.000
266	A	391	ALA	0	-0.042	-0.018	15.243	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	392	TRP	0	0.130	0.075	16.089	0.019	0.019	0.000	0.000	0.000	0.000
268	A	393	THR	0	0.066	0.042	14.103	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	394	GLU	-1	-0.821	-0.923	11.235	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.994	-0.983	9.760	0.250	0.250	0.000	0.000	0.000	0.000
271	A	396	ALA	0	0.028	0.022	9.234	0.137	0.137	0.000	0.000	0.000	0.000
272	A	397	LEU	0	0.017	0.011	10.946	-0.026	-0.026	0.000	0.000	0.000	0.000
273	A	398	GLY	0	0.001	-0.028	7.755	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	399	GLU	-1	-0.880	-0.960	8.831	0.218	0.218	0.000	0.000	0.000	0.000
275	A	400	ARG	1	0.861	0.931	10.571	-0.165	-0.165	0.000	0.000	0.000	0.000
276	A	401	PHE	0	0.021	-0.001	11.163	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	402	LEU	0	-0.038	-0.016	8.133	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	403	GLN	0	0.059	0.030	12.572	0.000	0.000	0.000	0.000	0.000	0.000
279	A	404	ALA	0	0.006	0.001	15.537	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	405	LEU	0	-0.013	-0.012	13.679	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	406	GLU	-1	-0.906	-0.963	15.218	0.152	0.152	0.000	0.000	0.000	0.000
282	A	407	PHE	0	-0.008	0.004	18.208	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	408	LEU	0	-0.015	-0.004	19.744	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	409	VAL	0	0.026	0.011	19.229	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	410	GLY	0	0.008	0.015	22.055	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	411	SER	0	-0.018	-0.040	24.344	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	412	LEU	0	-0.055	-0.034	23.203	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	413	GLU	-1	-0.929	-0.947	24.983	0.096	0.096	0.000	0.000	0.000	0.000
289	A	414	GLN	0	-0.120	-0.048	28.026	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	415	ALA	0	-0.006	-0.001	29.843	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	416	SER	0	-0.068	-0.039	30.208	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	417	LEU	0	0.044	0.020	26.233	0.003	0.003	0.000	0.000	0.000	0.000
293	A	418	PRO	0	-0.014	0.002	29.696	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	419	CYS	0	-0.014	-0.004	30.682	0.001	0.001	0.000	0.000	0.000	0.000
295	A	420	HIS	0	0.053	0.032	29.088	0.001	0.001	0.000	0.000	0.000	0.000
296	A	421	PHE	0	-0.021	-0.018	31.249	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	422	ASN	0	-0.064	-0.054	34.805	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	423	PRO	0	0.070	0.038	34.727	0.001	0.001	0.000	0.000	0.000	0.000
299	A	424	SER	0	-0.030	-0.004	35.768	0.001	0.001	0.000	0.000	0.000	0.000
300	A	425	VAL	0	-0.042	-0.015	35.062	0.000	0.000	0.000	0.000	0.000	0.000
301	A	426	ASN	0	0.070	0.033	33.029	0.003	0.003	0.000	0.000	0.000	0.000
302	A	427	LEU	0	-0.053	-0.039	29.870	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	428	LEU	0	0.019	0.008	27.868	0.000	0.000	0.000	0.000	0.000	0.000
304	A	429	GLY	0	-0.029	-0.011	31.982	0.001	0.001	0.000	0.000	0.000	0.000
305	A	430	ASN	0	-0.070	-0.037	34.864	0.001	0.001	0.000	0.000	0.000	0.000
306	A	431	PHE	0	-0.035	-0.007	28.742	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	432	ARG	1	0.948	0.973	33.824	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	433	GLU	-1	-0.918	-0.966	33.038	0.057	0.057	0.000	0.000	0.000	0.000
309	A	434	GLU	-1	-0.900	-0.960	31.697	0.060	0.060	0.000	0.000	0.000	0.000
310	A	435	GLU	-1	-0.904	-0.945	30.090	0.052	0.052	0.000	0.000	0.000	0.000
311	A	436	ILE	0	0.019	0.010	28.180	0.004	0.004	0.000	0.000	0.000	0.000
312	A	437	ASP	-1	-0.871	-0.937	26.862	0.079	0.079	0.000	0.000	0.000	0.000
313	A	438	ASP	-1	-1.018	-1.007	26.208	0.096	0.096	0.000	0.000	0.000	0.000
314	A	439	ILE	0	-0.025	-0.029	23.147	0.009	0.009	0.000	0.000	0.000	0.000
315	A	440	GLY	0	0.040	0.021	22.191	0.009	0.009	0.000	0.000	0.000	0.000
316	A	441	TYR	0	-0.028	-0.027	21.298	0.013	0.013	0.000	0.000	0.000	0.000
317	A	442	VAL	0	-0.036	-0.001	19.155	0.019	0.019	0.000	0.000	0.000	0.000
318	A	443	LEU	0	-0.025	-0.024	17.695	0.018	0.018	0.000	0.000	0.000	0.000
319	A	444	TYR	0	-0.026	0.004	14.495	0.008	0.008	0.000	0.000	0.000	0.000
320	A	445	SER	0	-0.051	-0.035	12.424	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	446	GLY	0	0.047	0.025	11.772	0.039	0.039	0.000	0.000	0.000	0.000
322	A	447	LEU	0	0.020	0.002	10.839	0.022	0.022	0.000	0.000	0.000	0.000
323	A	448	GLN	0	-0.083	-0.016	10.120	0.072	0.072	0.000	0.000	0.000	0.000
324	A	449	VAL	0	-0.031	-0.029	9.357	0.103	0.103	0.000	0.000	0.000	0.000
325	A	450	PRO	0	0.098	0.079	6.346	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	451	GLU	-1	-0.931	-0.998	3.818	0.599	0.947	0.009	-0.123	-0.233	-0.001
327	A	452	SER	0	-0.127	-0.071	8.242	-0.032	-0.032	0.000	0.000	0.000	0.000
328	A	453	LEU	0	0.012	0.015	11.384	-0.050	-0.050	0.000	0.000	0.000	0.000
329	A	454	PHE	0	-0.035	0.001	7.775	-0.053	-0.053	0.000	0.000	0.000	0.000

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