FMO DATABASE

FMODB ID: G5V51

Calculation Name: 2H0A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H0A

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK45

Base Structure: X-ray

Registration Date: 2023-09-23

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	267
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3502365.165351
FMO2-HF: Nuclear repulsion	3400498.30485
FMO2-HF: Total energy	-101866.860501
FMO2-MP2: Total energy	-102170.936857

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:65:THR)

Summations of interaction energy for fragment #1(A:65: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.
-19.354	-17.409	16.645	-8.569	-10.022	-0.058

Interaction energy analysis for fragmet #1(A:65:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.002

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	67	SER	0	-0.009	0.029	3.695	-1.153	0.929	-0.014	-1.061	-1.008	0.004
4	A	68	VAL	0	-0.020	-0.017	6.549	0.566	0.566	0.000	0.000	0.000	0.000
5	A	69	LEU	0	0.041	0.020	9.688	0.016	0.016	0.000	0.000	0.000	0.000
6	A	70	LEU	0	-0.029	-0.018	13.376	0.099	0.099	0.000	0.000	0.000	0.000
7	A	71	PRO	0	0.037	0.033	16.581	0.034	0.034	0.000	0.000	0.000	0.000
8	A	72	PHE	0	0.027	-0.012	19.787	0.023	0.023	0.000	0.000	0.000	0.000
9	A	73	VAL	0	-0.013	-0.008	22.817	0.007	0.007	0.000	0.000	0.000	0.000
10	A	74	ALA	0	0.009	0.008	23.506	0.013	0.013	0.000	0.000	0.000	0.000
11	A	75	THR	0	0.010	0.013	24.463	0.002	0.002	0.000	0.000	0.000	0.000
12	A	76	GLU	-1	-0.744	-0.866	24.884	-0.264	-0.264	0.000	0.000	0.000	0.000
13	A	77	PHE	0	-0.012	0.001	23.475	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	78	TYR	0	-0.003	-0.035	20.972	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	79	ARG	1	0.771	0.857	20.192	0.248	0.248	0.000	0.000	0.000	0.000
16	A	80	ARG	1	0.793	0.844	20.391	0.224	0.224	0.000	0.000	0.000	0.000
17	A	81	LEU	0	-0.020	-0.002	17.889	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	82	VAL	0	-0.050	-0.032	15.199	-0.068	-0.068	0.000	0.000	0.000	0.000
19	A	83	GLU	-1	-0.773	-0.859	15.633	-0.410	-0.410	0.000	0.000	0.000	0.000
20	A	84	GLY	0	-0.005	-0.007	16.821	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	85	ILE	0	-0.072	-0.036	11.615	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	86	GLU	-1	-0.914	-0.974	12.027	-0.786	-0.786	0.000	0.000	0.000	0.000
23	A	87	GLY	0	0.002	0.006	12.341	-0.077	-0.077	0.000	0.000	0.000	0.000
24	A	88	VAL	0	-0.043	-0.012	11.012	0.031	0.031	0.000	0.000	0.000	0.000
25	A	89	LEU	0	-0.017	-0.023	6.963	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	90	LEU	0	0.023	0.017	7.893	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	91	GLU	-1	-0.921	-0.948	9.572	-0.409	-0.409	0.000	0.000	0.000	0.000
28	A	92	GLN	0	-0.072	-0.032	7.913	0.230	0.230	0.000	0.000	0.000	0.000
29	A	93	ARG	1	0.891	0.943	5.993	0.354	0.354	0.000	0.000	0.000	0.000
30	A	94	TYR	0	-0.025	-0.003	2.316	-2.869	-2.044	4.374	-1.907	-3.292	-0.011
31	A	95	ASP	-1	-0.850	-0.930	3.895	-0.873	0.135	0.001	-0.422	-0.587	0.001
32	A	96	LEU	0	-0.036	-0.028	5.911	-0.534	-0.534	0.000	0.000	0.000	0.000
33	A	97	ALA	0	0.011	0.005	8.235	0.409	0.409	0.000	0.000	0.000	0.000
34	A	98	LEU	0	0.004	-0.003	9.796	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	99	PHE	0	0.004	-0.015	10.424	0.130	0.130	0.000	0.000	0.000	0.000
36	A	100	PRO	0	0.014	0.010	15.221	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	101	ILE	0	-0.050	-0.023	17.078	0.029	0.029	0.000	0.000	0.000	0.000
38	A	102	LEU	0	0.026	0.019	20.545	0.009	0.009	0.000	0.000	0.000	0.000
39	A	103	SER	0	-0.024	-0.018	22.950	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	104	LEU	0	0.022	0.016	19.115	0.019	0.019	0.000	0.000	0.000	0.000
41	A	105	ALA	0	0.007	0.003	21.265	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	106	ARG	1	0.855	0.933	13.306	0.362	0.362	0.000	0.000	0.000	0.000
43	A	107	LEU	0	0.064	0.028	16.259	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	108	DLY	1	0.945	0.999	12.854	-0.074	-0.074	0.000	0.000	0.000	0.000
45	A	118	TYR	0	0.032	-0.006	9.622	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	119	LEU	0	-0.037	-0.022	5.738	-0.190	-0.190	0.000	0.000	0.000	0.000
47	A	120	THR	0	-0.036	-0.032	4.187	0.391	0.457	-0.001	-0.019	-0.046	0.000
48	A	121	ASP	-1	-0.767	-0.872	1.921	-15.552	-17.672	12.286	-5.144	-5.022	-0.052
49	A	122	GLY	0	0.016	-0.010	4.819	0.777	0.861	-0.001	-0.016	-0.067	0.000
50	A	123	LEU	0	-0.040	-0.005	7.961	-0.160	-0.160	0.000	0.000	0.000	0.000
51	A	124	ILE	0	0.051	0.020	10.735	0.079	0.079	0.000	0.000	0.000	0.000
52	A	125	LEU	0	-0.036	-0.012	13.547	0.036	0.036	0.000	0.000	0.000	0.000
53	A	126	ALA	0	0.024	0.015	17.143	0.019	0.019	0.000	0.000	0.000	0.000
54	A	127	SER	0	-0.052	-0.047	19.721	0.027	0.027	0.000	0.000	0.000	0.000
55	A	128	TYR	0	-0.108	-0.088	22.367	0.030	0.030	0.000	0.000	0.000	0.000
56	A	129	ASP	-1	-0.752	-0.877	22.366	-0.272	-0.272	0.000	0.000	0.000	0.000
57	A	130	LEU	0	-0.023	0.017	21.745	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	131	THR	0	0.015	-0.008	22.352	0.017	0.017	0.000	0.000	0.000	0.000
59	A	132	GLH	0	0.001	-0.006	23.299	0.004	0.004	0.000	0.000	0.000	0.000
60	A	133	ARG	1	0.854	0.923	27.491	0.136	0.136	0.000	0.000	0.000	0.000
61	A	134	PHE	0	0.064	0.042	29.099	0.006	0.006	0.000	0.000	0.000	0.000
62	A	135	GLU	-1	-0.808	-0.913	27.375	-0.129	-0.129	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.842	-0.909	24.561	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	137	GLY	0	0.070	0.041	21.337	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	138	ARG	1	0.786	0.888	21.430	0.163	0.163	0.000	0.000	0.000	0.000
66	A	139	LEU	0	0.028	0.004	16.549	0.027	0.027	0.000	0.000	0.000	0.000
67	A	140	PRO	0	-0.024	-0.018	17.505	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	141	THR	0	-0.038	-0.017	11.848	0.030	0.030	0.000	0.000	0.000	0.000
69	A	142	GLU	-1	-0.868	-0.915	13.113	-0.287	-0.287	0.000	0.000	0.000	0.000
70	A	143	ARG	1	0.775	0.878	7.336	0.751	0.751	0.000	0.000	0.000	0.000
71	A	144	PRO	0	0.017	0.023	9.008	0.125	0.125	0.000	0.000	0.000	0.000
72	A	145	VAL	0	0.000	-0.012	11.029	-0.160	-0.160	0.000	0.000	0.000	0.000
73	A	146	VAL	0	-0.049	-0.011	12.816	0.074	0.074	0.000	0.000	0.000	0.000
74	A	147	LEU	0	-0.032	-0.008	15.312	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	148	VAL	0	0.030	0.006	17.451	0.004	0.004	0.000	0.000	0.000	0.000
76	A	149	ASP	-1	-0.813	-0.873	19.554	-0.260	-0.260	0.000	0.000	0.000	0.000
77	A	150	ALA	0	-0.013	-0.010	22.271	0.025	0.025	0.000	0.000	0.000	0.000
78	A	151	GLN	0	-0.036	-0.034	22.911	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	152	ASN	0	0.006	-0.003	22.190	0.033	0.033	0.000	0.000	0.000	0.000
80	A	153	PRO	0	0.018	0.002	23.157	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	154	ARG	1	0.758	0.879	22.393	0.221	0.221	0.000	0.000	0.000	0.000
82	A	155	TYR	0	0.020	0.010	17.436	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	156	ASP	-1	-0.747	-0.844	16.136	-0.439	-0.439	0.000	0.000	0.000	0.000
84	A	157	SER	0	-0.010	0.000	18.180	-0.029	-0.029	0.000	0.000	0.000	0.000
85	A	158	VAL	0	-0.006	0.005	18.046	0.024	0.024	0.000	0.000	0.000	0.000
86	A	159	TYR	0	-0.036	-0.045	21.069	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	160	LEU	0	0.030	0.014	24.280	0.002	0.002	0.000	0.000	0.000	0.000
88	A	161	ASP	-1	-0.796	-0.880	27.480	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	162	ASN	0	0.044	0.007	29.036	0.011	0.011	0.000	0.000	0.000	0.000
90	A	163	ARG	1	0.897	0.953	32.689	0.135	0.135	0.000	0.000	0.000	0.000
91	A	164	LEU	0	-0.026	-0.019	33.542	0.012	0.012	0.000	0.000	0.000	0.000
92	A	165	GLY	0	0.056	0.004	34.950	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	166	GLY	0	0.036	0.012	36.122	0.006	0.006	0.000	0.000	0.000	0.000
94	A	167	ARG	1	0.931	0.960	36.842	0.133	0.133	0.000	0.000	0.000	0.000
95	A	168	LEU	0	-0.037	-0.003	36.479	0.006	0.006	0.000	0.000	0.000	0.000
96	A	169	ALA	0	0.058	0.017	39.629	0.006	0.006	0.000	0.000	0.000	0.000
97	A	170	GLY	0	-0.013	0.000	41.349	0.005	0.005	0.000	0.000	0.000	0.000
98	A	171	ALA	0	0.020	-0.002	43.877	0.005	0.005	0.000	0.000	0.000	0.000
99	A	172	TYR	0	-0.079	-0.068	43.204	0.004	0.004	0.000	0.000	0.000	0.000
100	A	173	LEU	0	0.046	0.002	44.052	0.004	0.004	0.000	0.000	0.000	0.000
101	A	174	ALA	0	-0.020	0.001	47.066	0.004	0.004	0.000	0.000	0.000	0.000
102	A	175	ARG	1	0.869	0.953	46.067	0.089	0.089	0.000	0.000	0.000	0.000
103	A	176	PHE	0	0.023	0.040	46.791	0.003	0.003	0.000	0.000	0.000	0.000
104	A	177	PRO	0	-0.002	0.001	51.842	0.001	0.001	0.000	0.000	0.000	0.000
105	A	178	GLY	0	0.047	0.051	53.728	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	179	PRO	0	-0.024	-0.017	53.778	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	180	ILE	0	-0.002	0.005	47.753	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	181	PHE	0	0.017	0.011	48.110	0.002	0.002	0.000	0.000	0.000	0.000
109	A	182	ALA	0	-0.033	-0.011	42.914	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	183	ILE	0	-0.017	-0.001	40.760	0.004	0.004	0.000	0.000	0.000	0.000
111	A	184	ALA	0	-0.003	0.005	39.477	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	185	VAL	0	-0.026	-0.017	34.131	0.004	0.004	0.000	0.000	0.000	0.000
113	A	186	GLU	-1	-0.951	-0.975	36.771	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	187	GLU	-1	-0.808	-0.887	32.841	-0.129	-0.129	0.000	0.000	0.000	0.000
115	A	188	GLU	-1	-0.836	-0.897	33.028	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	189	PRO	0	0.022	0.018	28.883	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	190	ASP	-1	-0.739	-0.860	30.234	-0.152	-0.152	0.000	0.000	0.000	0.000
118	A	191	ARG	1	0.716	0.829	30.425	0.115	0.115	0.000	0.000	0.000	0.000
119	A	192	ALA	0	0.010	0.017	25.359	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	193	PHE	0	-0.026	-0.019	25.798	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	194	ARG	1	0.813	0.903	27.078	0.208	0.208	0.000	0.000	0.000	0.000
122	A	195	ARG	1	0.823	0.914	26.138	0.247	0.247	0.000	0.000	0.000	0.000
123	A	196	THR	0	0.067	0.028	30.520	0.005	0.005	0.000	0.000	0.000	0.000
124	A	197	VAL	0	-0.015	0.006	28.456	0.008	0.008	0.000	0.000	0.000	0.000
125	A	198	PHE	0	0.064	0.011	31.807	0.004	0.004	0.000	0.000	0.000	0.000
126	A	199	ALA	0	0.026	0.020	35.075	0.008	0.008	0.000	0.000	0.000	0.000
127	A	200	GLU	-1	-0.841	-0.909	33.253	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	201	ARG	1	0.780	0.889	30.521	0.188	0.188	0.000	0.000	0.000	0.000
129	A	202	MET	0	-0.011	0.004	36.853	0.008	0.008	0.000	0.000	0.000	0.000
130	A	203	ALA	0	0.028	0.008	39.329	0.006	0.006	0.000	0.000	0.000	0.000
131	A	204	GLY	0	-0.016	-0.017	39.310	0.005	0.005	0.000	0.000	0.000	0.000
132	A	205	PHE	0	-0.010	-0.003	40.295	0.005	0.005	0.000	0.000	0.000	0.000
133	A	206	GLN	0	-0.014	-0.024	42.438	0.002	0.002	0.000	0.000	0.000	0.000
134	A	207	GLU	-1	-0.832	-0.893	43.265	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	208	ALA	0	0.054	0.035	43.458	0.004	0.004	0.000	0.000	0.000	0.000
136	A	209	LEU	0	-0.052	-0.016	45.384	0.004	0.004	0.000	0.000	0.000	0.000
137	A	210	LYS	1	0.764	0.865	47.556	0.087	0.087	0.000	0.000	0.000	0.000
138	A	211	GLU	-1	-0.970	-0.986	45.366	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	212	ALA	0	-0.035	-0.014	48.947	0.003	0.003	0.000	0.000	0.000	0.000
140	A	213	GLY	0	-0.016	0.000	50.808	0.002	0.002	0.000	0.000	0.000	0.000
141	A	214	ARG	1	0.767	0.872	51.634	0.072	0.072	0.000	0.000	0.000	0.000
142	A	215	PRO	0	0.049	0.030	50.628	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	216	PHE	0	0.018	0.013	46.076	0.002	0.002	0.000	0.000	0.000	0.000
144	A	217	SER	0	-0.020	-0.049	49.685	0.003	0.003	0.000	0.000	0.000	0.000
145	A	218	PRO	0	0.025	0.015	48.707	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	219	ASP	-1	-0.821	-0.891	49.761	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	220	ARG	1	0.816	0.902	50.342	0.071	0.071	0.000	0.000	0.000	0.000
148	A	221	LEU	0	-0.021	-0.010	43.255	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	222	TYR	0	0.010	0.015	44.309	0.004	0.004	0.000	0.000	0.000	0.000
150	A	223	ILE	0	0.013	0.004	41.761	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	224	THR	0	-0.051	-0.015	40.368	0.005	0.005	0.000	0.000	0.000	0.000
152	A	225	ARG	1	0.888	0.922	34.398	0.111	0.111	0.000	0.000	0.000	0.000
153	A	226	HIS	0	0.006	-0.005	31.242	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	227	SER	0	-0.093	-0.082	34.644	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	228	GLN	0	0.031	0.019	36.598	0.008	0.008	0.000	0.000	0.000	0.000
156	A	229	GLU	-1	-0.787	-0.893	39.379	-0.097	-0.097	0.000	0.000	0.000	0.000
157	A	230	GLY	0	0.006	0.010	40.779	0.004	0.004	0.000	0.000	0.000	0.000
158	A	231	GLY	0	0.050	0.011	41.313	0.002	0.002	0.000	0.000	0.000	0.000
159	A	232	ARG	1	0.751	0.855	42.612	0.077	0.077	0.000	0.000	0.000	0.000
160	A	233	LEU	0	-0.006	-0.010	45.414	0.004	0.004	0.000	0.000	0.000	0.000
161	A	234	ALA	0	0.003	0.008	44.558	0.003	0.003	0.000	0.000	0.000	0.000
162	A	235	LEU	0	-0.007	0.001	46.600	0.002	0.002	0.000	0.000	0.000	0.000
163	A	236	ARG	1	0.877	0.927	48.402	0.059	0.059	0.000	0.000	0.000	0.000
164	A	237	HIS	0	-0.023	-0.027	49.939	0.002	0.002	0.000	0.000	0.000	0.000
165	A	238	PHE	0	-0.001	-0.016	45.931	0.001	0.001	0.000	0.000	0.000	0.000
166	A	239	LEU	0	0.009	0.008	51.752	0.002	0.002	0.000	0.000	0.000	0.000
167	A	240	GLU	-1	-0.912	-0.923	54.361	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	241	LYS	1	0.812	0.918	53.041	0.064	0.064	0.000	0.000	0.000	0.000
169	A	242	ALA	0	-0.053	-0.035	55.227	0.001	0.001	0.000	0.000	0.000	0.000
170	A	243	SER	0	0.018	0.023	56.117	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	244	PRO	0	-0.034	0.005	55.013	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	245	PRO	0	-0.045	-0.009	54.539	0.002	0.002	0.000	0.000	0.000	0.000
173	A	246	LEU	0	-0.006	-0.007	51.465	0.001	0.001	0.000	0.000	0.000	0.000
174	A	247	ASN	0	-0.046	-0.036	48.148	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	248	VAL	0	0.032	0.013	44.011	0.001	0.001	0.000	0.000	0.000	0.000
176	A	249	PHE	0	0.004	0.000	37.754	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	250	ALA	0	0.032	-0.003	39.768	0.001	0.001	0.000	0.000	0.000	0.000
178	A	251	GLY	0	0.028	0.039	37.708	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	252	ALA	0	0.021	-0.013	33.421	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	253	ASP	-1	-0.757	-0.858	33.030	-0.151	-0.151	0.000	0.000	0.000	0.000
181	A	254	GLN	0	0.032	0.021	32.337	0.014	0.014	0.000	0.000	0.000	0.000
182	A	255	VAL	0	0.012	0.018	35.208	0.007	0.007	0.000	0.000	0.000	0.000
183	A	256	ALA	0	0.000	-0.010	37.898	0.008	0.008	0.000	0.000	0.000	0.000
184	A	257	LEU	0	0.009	0.006	35.912	0.007	0.007	0.000	0.000	0.000	0.000
185	A	258	GLY	0	0.024	0.015	39.654	0.006	0.006	0.000	0.000	0.000	0.000
186	A	259	VAL	0	-0.072	-0.029	41.791	0.005	0.005	0.000	0.000	0.000	0.000
187	A	260	LEU	0	0.009	0.000	41.359	0.005	0.005	0.000	0.000	0.000	0.000
188	A	261	GLU	-1	-0.820	-0.889	43.562	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	262	GLU	-1	-0.769	-0.850	45.321	-0.062	-0.062	0.000	0.000	0.000	0.000
190	A	263	ALA	0	0.044	0.026	47.488	0.003	0.003	0.000	0.000	0.000	0.000
191	A	264	VAL	0	-0.031	-0.004	46.646	0.004	0.004	0.000	0.000	0.000	0.000
192	A	265	ARG	1	0.718	0.835	48.875	0.067	0.067	0.000	0.000	0.000	0.000
193	A	266	LEU	0	-0.041	-0.015	51.196	0.003	0.003	0.000	0.000	0.000	0.000
194	A	267	GLY	0	-0.009	-0.014	52.689	0.003	0.003	0.000	0.000	0.000	0.000
195	A	268	LEU	0	-0.047	-0.035	51.954	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	269	THR	0	0.120	0.045	46.364	0.001	0.001	0.000	0.000	0.000	0.000
197	A	270	PRO	0	-0.019	0.005	48.253	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	271	GLY	0	-0.025	-0.017	49.312	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	272	ARG	1	0.852	0.939	51.871	0.056	0.056	0.000	0.000	0.000	0.000
200	A	273	ASP	-1	-0.834	-0.935	51.484	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	274	VAL	0	0.015	-0.012	47.786	0.000	0.000	0.000	0.000	0.000	0.000
202	A	275	ARG	1	0.861	0.956	47.185	0.072	0.072	0.000	0.000	0.000	0.000
203	A	276	VAL	0	-0.012	-0.013	41.810	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	277	LEU	0	-0.019	0.021	39.458	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	278	GLY	0	0.047	0.011	37.300	0.001	0.001	0.000	0.000	0.000	0.000
206	A	279	PHE	0	-0.023	-0.033	31.437	0.003	0.003	0.000	0.000	0.000	0.000
207	A	280	ASP	-1	-0.740	-0.865	29.382	-0.202	-0.202	0.000	0.000	0.000	0.000
208	A	281	GLY	0	-0.005	0.015	29.439	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	282	HIS	0	-0.047	-0.005	27.377	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	283	PRO	0	0.049	0.017	27.504	0.014	0.014	0.000	0.000	0.000	0.000
211	A	284	PHE	0	0.056	0.023	30.576	0.007	0.007	0.000	0.000	0.000	0.000
212	A	285	ALA	0	-0.046	-0.028	33.523	0.011	0.011	0.000	0.000	0.000	0.000
213	A	286	GLU	-1	-0.859	-0.899	34.412	-0.128	-0.128	0.000	0.000	0.000	0.000
214	A	287	GLU	-1	-0.868	-0.944	34.800	-0.128	-0.128	0.000	0.000	0.000	0.000
215	A	288	ALA	0	-0.050	-0.015	37.827	0.007	0.007	0.000	0.000	0.000	0.000
216	A	289	GLY	0	-0.005	-0.002	39.673	0.005	0.005	0.000	0.000	0.000	0.000
217	A	290	LEU	0	-0.048	-0.019	36.644	0.004	0.004	0.000	0.000	0.000	0.000
218	A	291	SER	0	0.004	-0.007	38.191	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	292	THR	0	-0.064	-0.069	34.607	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	293	ILE	0	0.000	0.015	34.034	0.001	0.001	0.000	0.000	0.000	0.000
221	A	294	ALA	0	0.052	0.024	31.196	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	295	GLN	0	-0.004	-0.021	27.244	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	296	PRO	0	0.016	0.026	25.008	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	297	VAL	0	0.011	-0.012	22.019	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	298	GLU	-1	-0.736	-0.835	20.347	-0.334	-0.334	0.000	0.000	0.000	0.000
226	A	299	ALA	0	0.000	-0.004	19.201	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	300	MET	0	-0.048	-0.008	19.574	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	301	GLY	0	0.046	0.020	17.173	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	302	ALA	0	0.015	0.015	15.210	-0.092	-0.092	0.000	0.000	0.000	0.000
230	A	303	ARG	1	0.862	0.925	14.856	0.385	0.385	0.000	0.000	0.000	0.000
231	A	304	ALA	0	0.023	0.009	15.259	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	305	ALA	0	0.049	0.019	11.082	-0.079	-0.079	0.000	0.000	0.000	0.000
233	A	306	GLN	0	-0.040	-0.027	10.627	-0.187	-0.187	0.000	0.000	0.000	0.000
234	A	307	LEU	0	-0.067	-0.035	12.580	0.026	0.026	0.000	0.000	0.000	0.000
235	A	308	LEU	0	0.009	0.006	8.431	0.051	0.051	0.000	0.000	0.000	0.000
236	A	309	LEU	0	-0.004	0.005	6.582	-0.099	-0.099	0.000	0.000	0.000	0.000
237	A	310	GLU	-1	-0.787	-0.878	9.005	-0.355	-0.355	0.000	0.000	0.000	0.000
238	A	311	ARG	1	0.723	0.821	11.292	0.514	0.514	0.000	0.000	0.000	0.000
239	A	312	MET	0	-0.037	-0.009	5.472	-0.238	-0.238	0.000	0.000	0.000	0.000
240	A	313	ARG	1	0.823	0.915	7.337	0.763	0.763	0.000	0.000	0.000	0.000
241	A	314	GLY	0	0.039	0.028	9.484	0.138	0.138	0.000	0.000	0.000	0.000
242	A	315	TYR	0	-0.018	-0.006	12.473	0.062	0.062	0.000	0.000	0.000	0.000
243	A	316	GLN	0	-0.022	-0.003	15.033	-0.024	-0.024	0.000	0.000	0.000	0.000
244	A	317	GLY	0	0.039	0.013	17.962	0.021	0.021	0.000	0.000	0.000	0.000
245	A	318	PRO	0	0.006	0.013	20.169	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	319	PRO	0	0.017	0.025	19.926	-0.026	-0.026	0.000	0.000	0.000	0.000
247	A	320	ARG	1	0.775	0.880	15.266	0.477	0.477	0.000	0.000	0.000	0.000
248	A	321	GLU	-1	-0.807	-0.881	21.132	-0.254	-0.254	0.000	0.000	0.000	0.000
249	A	322	VAL	0	-0.042	-0.024	20.358	0.009	0.009	0.000	0.000	0.000	0.000
250	A	323	ARG	1	0.787	0.872	23.204	0.166	0.166	0.000	0.000	0.000	0.000
251	A	324	PHE	0	0.003	-0.006	21.357	0.008	0.008	0.000	0.000	0.000	0.000
252	A	325	GLU	-1	-0.820	-0.909	26.669	-0.156	-0.156	0.000	0.000	0.000	0.000
253	A	326	PRO	0	-0.034	0.004	29.747	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	327	VAL	0	-0.010	-0.009	31.707	0.010	0.010	0.000	0.000	0.000	0.000
255	A	328	LEU	0	-0.019	-0.014	34.200	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	329	VAL	0	-0.017	-0.001	34.435	0.000	0.000	0.000	0.000	0.000	0.000
257	A	330	GLU	-1	-0.831	-0.900	37.741	-0.094	-0.094	0.000	0.000	0.000	0.000
258	A	331	ARG	1	0.814	0.882	34.337	0.136	0.136	0.000	0.000	0.000	0.000
259	A	332	ALA	0	0.048	0.012	42.224	0.004	0.004	0.000	0.000	0.000	0.000
260	A	333	SER	0	-0.020	-0.002	42.735	0.003	0.003	0.000	0.000	0.000	0.000
261	A	334	THR	0	0.004	0.001	43.927	0.000	0.000	0.000	0.000	0.000	0.000
262	A	335	GLY	0	0.034	0.036	46.109	0.004	0.004	0.000	0.000	0.000	0.000
263	A	336	THR	0	-0.008	-0.017	47.520	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	337	PRO	0	-0.045	-0.012	48.242	0.003	0.003	0.000	0.000	0.000	0.000
265	A	338	PRO	0	0.005	0.006	50.987	0.001	0.001	0.000	0.000	0.000	0.000
266	A	339	ALA	0	0.009	-0.009	53.393	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	340	ALA	0	0.015	0.010	55.377	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:65:THR)