FMO DATABASE

FMODB ID: 3J6LL

Calculation Name: 2ZBI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZBI

Chain ID: A

ChEMBL ID:

UniProt ID: Q2PHB2

Base Structure: X-ray

Registration Date: 2023-09-24

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2846108.795787
FMO2-HF: Nuclear repulsion	2750636.490467
FMO2-HF: Total energy	-95472.30532
FMO2-MP2: Total energy	-95754.154887

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:62:THR)

Summations of interaction energy for fragment #1(A:62: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.
-24.24	-14.443	5.521	-6.277	-9.039	0.003

Interaction energy analysis for fragmet #1(A:62:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.013

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	64	ALA	0	0.038	0.036	2.783	-4.545	-0.869	0.675	-1.983	-2.368	0.010
4	A	65	GLN	0	0.003	-0.008	2.230	-16.178	-11.159	4.828	-3.970	-5.876	-0.007
5	A	66	ARG	1	0.936	0.970	3.116	-1.744	-0.795	0.019	-0.315	-0.653	0.000
6	A	67	ASN	0	0.003	0.000	5.273	-0.240	-0.087	-0.001	-0.009	-0.142	0.000
7	A	68	ALA	0	0.009	0.007	7.161	-0.168	-0.168	0.000	0.000	0.000	0.000
8	A	69	ASN	0	0.069	0.007	6.581	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	70	ASP	-1	-0.910	-0.935	9.200	0.109	0.109	0.000	0.000	0.000	0.000
10	A	71	GLY	0	-0.030	-0.023	11.516	0.007	0.007	0.000	0.000	0.000	0.000
11	A	72	ILE	0	-0.055	-0.021	10.816	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	73	SER	0	0.040	0.016	12.640	0.011	0.011	0.000	0.000	0.000	0.000
13	A	74	LEU	0	-0.044	0.009	15.223	0.015	0.015	0.000	0.000	0.000	0.000
14	A	75	ALA	0	0.000	-0.011	17.072	0.005	0.005	0.000	0.000	0.000	0.000
15	A	76	GLN	0	0.008	-0.006	15.993	0.019	0.019	0.000	0.000	0.000	0.000
16	A	77	THR	0	-0.052	-0.026	18.709	0.011	0.011	0.000	0.000	0.000	0.000
17	A	78	ALA	0	-0.009	-0.009	21.115	0.006	0.006	0.000	0.000	0.000	0.000
18	A	79	GLU	-1	-0.885	-0.940	22.555	-0.078	-0.078	0.000	0.000	0.000	0.000
19	A	80	GLY	0	0.067	0.022	23.504	0.002	0.002	0.000	0.000	0.000	0.000
20	A	81	ALA	0	0.022	0.023	25.243	0.004	0.004	0.000	0.000	0.000	0.000
21	A	82	LEU	0	-0.006	-0.017	26.230	0.003	0.003	0.000	0.000	0.000	0.000
22	A	83	GLY	0	-0.005	0.002	28.139	0.000	0.000	0.000	0.000	0.000	0.000
23	A	84	GLU	-1	-0.914	-0.969	29.110	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	85	ILE	0	-0.038	-0.011	31.355	0.002	0.002	0.000	0.000	0.000	0.000
25	A	86	SER	0	0.019	-0.003	32.665	0.000	0.000	0.000	0.000	0.000	0.000
26	A	87	ASN	0	-0.038	-0.013	32.812	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	88	ASN	0	0.045	0.021	35.728	0.000	0.000	0.000	0.000	0.000	0.000
28	A	89	LEU	0	-0.003	0.009	36.310	0.002	0.002	0.000	0.000	0.000	0.000
29	A	90	GLN	0	-0.010	-0.012	36.870	0.001	0.001	0.000	0.000	0.000	0.000
30	A	91	ARG	1	0.913	0.956	36.195	0.018	0.018	0.000	0.000	0.000	0.000
31	A	92	ILE	0	0.038	0.023	41.347	0.001	0.001	0.000	0.000	0.000	0.000
32	A	93	ARG	1	0.804	0.864	42.802	0.028	0.028	0.000	0.000	0.000	0.000
33	A	94	GLU	-1	-0.950	-0.973	44.446	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	95	LEU	0	0.033	0.032	45.318	0.001	0.001	0.000	0.000	0.000	0.000
35	A	96	ALA	0	-0.018	-0.009	47.523	0.001	0.001	0.000	0.000	0.000	0.000
36	A	97	VAL	0	-0.013	-0.013	48.393	0.000	0.000	0.000	0.000	0.000	0.000
37	A	98	GLN	0	0.015	0.014	50.492	0.000	0.000	0.000	0.000	0.000	0.000
38	A	99	ALA	0	-0.014	-0.021	51.962	0.001	0.001	0.000	0.000	0.000	0.000
39	A	100	SER	0	-0.097	-0.035	52.700	0.001	0.001	0.000	0.000	0.000	0.000
40	A	101	ASN	0	0.032	0.047	55.063	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	102	GLY	0	0.020	-0.017	57.450	0.001	0.001	0.000	0.000	0.000	0.000
42	A	103	THR	0	-0.107	-0.066	60.659	0.001	0.001	0.000	0.000	0.000	0.000
43	A	104	ASN	0	-0.027	0.017	55.904	0.001	0.001	0.000	0.000	0.000	0.000
44	A	105	THR	0	-0.025	-0.004	60.154	0.000	0.000	0.000	0.000	0.000	0.000
45	A	106	GLN	0	0.004	0.008	58.225	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	107	THR	0	0.022	-0.007	58.802	0.000	0.000	0.000	0.000	0.000	0.000
47	A	108	ASP	-1	-0.776	-0.887	57.347	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	109	ARG	1	0.806	0.902	55.040	0.007	0.007	0.000	0.000	0.000	0.000
49	A	110	ASP	-1	-0.881	-0.940	53.968	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	111	ALA	0	-0.032	-0.009	53.529	0.001	0.001	0.000	0.000	0.000	0.000
51	A	112	LEU	0	0.067	0.033	50.788	0.000	0.000	0.000	0.000	0.000	0.000
52	A	113	GLN	0	0.014	0.013	48.353	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	114	ALA	0	-0.009	-0.009	48.913	0.000	0.000	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.899	-0.950	46.590	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	116	VAL	0	-0.024	-0.017	45.029	0.000	0.000	0.000	0.000	0.000	0.000
56	A	117	THR	0	-0.048	-0.024	44.296	0.000	0.000	0.000	0.000	0.000	0.000
57	A	118	GLN	0	0.023	0.015	43.215	0.000	0.000	0.000	0.000	0.000	0.000
58	A	119	LEU	0	0.043	0.022	40.175	0.000	0.000	0.000	0.000	0.000	0.000
59	A	120	GLN	0	-0.010	-0.023	39.468	0.001	0.001	0.000	0.000	0.000	0.000
60	A	121	SER	0	-0.043	-0.009	39.514	0.001	0.001	0.000	0.000	0.000	0.000
61	A	122	GLU	-1	-0.952	-0.988	36.524	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	123	ILE	0	-0.041	-0.021	35.216	0.000	0.000	0.000	0.000	0.000	0.000
63	A	124	GLN	0	-0.001	-0.014	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.985	0.992	30.578	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	126	VAL	0	-0.023	0.005	29.521	0.004	0.004	0.000	0.000	0.000	0.000
66	A	127	ALA	0	0.007	0.016	30.022	0.001	0.001	0.000	0.000	0.000	0.000
67	A	128	GLU	-1	-0.892	-0.938	30.740	0.015	0.015	0.000	0.000	0.000	0.000
68	A	129	GLN	0	-0.057	-0.042	29.560	0.006	0.006	0.000	0.000	0.000	0.000
69	A	130	THR	0	-0.017	-0.014	24.893	0.004	0.004	0.000	0.000	0.000	0.000
70	A	131	SER	0	-0.035	-0.026	23.774	0.004	0.004	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.028	0.009	14.109	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	133	ASN	0	-0.027	-0.016	16.245	0.004	0.004	0.000	0.000	0.000	0.000
73	A	134	GLY	0	0.015	0.007	19.146	0.009	0.009	0.000	0.000	0.000	0.000
74	A	135	GLN	0	-0.018	0.000	21.058	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	136	LYS	1	0.913	0.960	23.000	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	137	LEU	0	-0.014	-0.009	20.993	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	138	LEU	0	0.000	-0.004	25.050	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.742	-0.794	28.463	0.016	0.016	0.000	0.000	0.000	0.000
79	A	140	GLY	0	-0.018	-0.021	29.950	0.001	0.001	0.000	0.000	0.000	0.000
80	A	141	SER	0	-0.119	-0.111	28.536	0.000	0.000	0.000	0.000	0.000	0.000
81	A	142	PHE	0	0.014	0.013	19.771	0.006	0.006	0.000	0.000	0.000	0.000
82	A	143	ASN	0	-0.020	-0.034	25.064	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	144	GLY	0	0.025	0.024	21.511	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	145	VAL	0	-0.047	-0.022	16.976	0.014	0.014	0.000	0.000	0.000	0.000
85	A	146	GLN	0	0.008	-0.006	15.521	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	147	PHE	0	0.019	0.023	10.362	0.031	0.031	0.000	0.000	0.000	0.000
87	A	148	GLN	0	-0.065	-0.057	8.886	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	149	ILE	0	-0.021	-0.021	6.794	0.324	0.324	0.000	0.000	0.000	0.000
89	A	150	GLY	0	0.001	-0.006	6.247	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	151	ALA	0	-0.011	-0.002	8.472	0.189	0.189	0.000	0.000	0.000	0.000
91	A	152	ASN	0	-0.055	-0.044	9.533	0.124	0.124	0.000	0.000	0.000	0.000
92	A	153	ALA	0	0.040	0.021	12.326	0.031	0.031	0.000	0.000	0.000	0.000
93	A	154	GLY	0	-0.008	-0.004	14.352	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	155	GLU	-1	-0.838	-0.876	11.498	-0.232	-0.232	0.000	0.000	0.000	0.000
95	A	156	THR	0	-0.021	-0.008	11.049	0.050	0.050	0.000	0.000	0.000	0.000
96	A	157	ILE	0	0.006	0.009	10.190	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	158	GLY	0	0.038	0.001	13.544	0.056	0.056	0.000	0.000	0.000	0.000
98	A	159	VAL	0	-0.039	-0.010	16.091	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	160	SER	0	0.013	0.000	18.350	0.016	0.016	0.000	0.000	0.000	0.000
100	A	161	LYS	1	0.960	0.984	22.009	0.020	0.020	0.000	0.000	0.000	0.000
101	A	162	ILE	0	0.014	0.017	22.473	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	163	MET	0	-0.026	-0.004	26.470	0.005	0.005	0.000	0.000	0.000	0.000
103	A	164	ASN	0	0.030	0.002	30.113	0.003	0.003	0.000	0.000	0.000	0.000
104	A	165	ALA	0	-0.011	-0.009	31.272	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	166	GLN	0	0.041	0.025	33.176	0.001	0.001	0.000	0.000	0.000	0.000
106	A	167	THR	0	0.016	0.007	35.725	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	168	ALA	0	-0.004	0.008	39.134	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	169	SER	0	-0.036	-0.017	36.555	0.000	0.000	0.000	0.000	0.000	0.000
109	A	170	LEU	0	-0.030	-0.012	34.810	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	171	GLY	0	0.044	0.022	38.212	0.001	0.001	0.000	0.000	0.000	0.000
111	A	172	GLY	0	0.018	0.024	39.716	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	173	SER	0	-0.037	-0.033	40.877	0.002	0.002	0.000	0.000	0.000	0.000
113	A	174	LEU	0	0.014	0.020	44.496	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	175	THR	0	0.003	0.015	47.953	0.002	0.002	0.000	0.000	0.000	0.000
115	A	176	ARG	1	0.875	0.946	51.443	0.008	0.008	0.000	0.000	0.000	0.000
116	A	177	THR	0	-0.004	0.006	54.385	0.001	0.001	0.000	0.000	0.000	0.000
117	A	178	THR	0	-0.051	-0.033	55.084	0.000	0.000	0.000	0.000	0.000	0.000
118	A	179	SER	0	0.018	-0.004	58.398	0.000	0.000	0.000	0.000	0.000	0.000
119	A	180	THR	0	-0.052	-0.022	58.015	0.000	0.000	0.000	0.000	0.000	0.000
120	A	181	ILE	0	0.066	0.065	61.392	0.000	0.000	0.000	0.000	0.000	0.000
121	A	182	ASP	-1	-0.818	-0.916	62.579	0.002	0.002	0.000	0.000	0.000	0.000
122	A	183	ALA	0	-0.022	-0.027	64.307	0.000	0.000	0.000	0.000	0.000	0.000
123	A	184	THR	0	-0.033	-0.025	66.207	0.000	0.000	0.000	0.000	0.000	0.000
124	A	185	ASP	-1	-0.885	-0.945	68.119	0.001	0.001	0.000	0.000	0.000	0.000
125	A	186	LEU	0	-0.066	-0.004	68.091	0.000	0.000	0.000	0.000	0.000	0.000
126	A	187	THR	0	-0.043	-0.041	71.529	0.000	0.000	0.000	0.000	0.000	0.000
127	A	188	LYS	1	0.878	0.950	74.610	0.001	0.001	0.000	0.000	0.000	0.000
128	A	189	TYR	0	-0.012	0.001	72.696	0.000	0.000	0.000	0.000	0.000	0.000
129	A	190	ASP	-1	-0.892	-0.938	74.451	0.000	0.000	0.000	0.000	0.000	0.000
130	A	191	THR	0	-0.049	-0.019	77.756	0.000	0.000	0.000	0.000	0.000	0.000
131	A	192	ALA	0	-0.028	-0.050	77.691	0.000	0.000	0.000	0.000	0.000	0.000
132	A	193	MET	0	-0.010	0.032	72.509	0.000	0.000	0.000	0.000	0.000	0.000
133	A	194	ALA	0	-0.013	-0.001	77.550	0.000	0.000	0.000	0.000	0.000	0.000
134	A	195	ALA	0	-0.027	-0.033	77.048	0.000	0.000	0.000	0.000	0.000	0.000
135	A	196	GLY	0	0.002	0.004	76.745	0.000	0.000	0.000	0.000	0.000	0.000
136	A	197	ASP	-1	-0.862	-0.940	77.092	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	198	LEU	0	-0.012	-0.003	69.485	0.000	0.000	0.000	0.000	0.000	0.000
138	A	199	THR	0	-0.051	-0.025	72.220	0.000	0.000	0.000	0.000	0.000	0.000
139	A	200	ILE	0	0.069	0.026	65.648	0.000	0.000	0.000	0.000	0.000	0.000
140	A	201	ASN	0	-0.026	-0.029	64.529	0.000	0.000	0.000	0.000	0.000	0.000
141	A	202	GLY	0	-0.010	-0.004	68.830	0.000	0.000	0.000	0.000	0.000	0.000
142	A	203	VAL	0	-0.036	-0.022	68.590	0.000	0.000	0.000	0.000	0.000	0.000
143	A	204	ASP	-1	-0.808	-0.907	71.066	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	205	VAL	0	-0.024	-0.007	68.841	0.000	0.000	0.000	0.000	0.000	0.000
145	A	206	GLY	0	-0.021	0.000	71.301	0.000	0.000	0.000	0.000	0.000	0.000
146	A	207	LYS	1	0.886	0.930	74.394	0.004	0.004	0.000	0.000	0.000	0.000
147	A	208	ILE	0	-0.013	-0.009	70.550	0.000	0.000	0.000	0.000	0.000	0.000
148	A	209	ASP	-1	-0.879	-0.928	74.583	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	210	ALA	0	-0.040	-0.023	74.846	0.000	0.000	0.000	0.000	0.000	0.000
150	A	211	ALA	0	0.024	0.030	72.538	0.000	0.000	0.000	0.000	0.000	0.000
151	A	212	SER	0	-0.032	-0.010	73.190	0.000	0.000	0.000	0.000	0.000	0.000
152	A	213	THR	0	0.012	0.003	69.868	0.000	0.000	0.000	0.000	0.000	0.000
153	A	214	ALA	0	0.075	0.032	69.299	0.000	0.000	0.000	0.000	0.000	0.000
154	A	215	GLN	0	0.023	-0.002	64.893	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	216	GLU	-1	-0.924	-0.955	66.467	0.000	0.000	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.867	0.950	68.532	0.001	0.001	0.000	0.000	0.000	0.000
157	A	218	ALA	0	0.040	0.012	64.722	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	219	ALA	0	-0.039	-0.023	64.200	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	220	GLN	0	0.039	-0.010	65.214	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	221	LEU	0	-0.007	0.008	67.046	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	222	THR	0	-0.030	-0.024	60.816	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	223	GLU	-1	-0.928	-0.971	63.542	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	224	ALA	0	-0.042	-0.017	64.945	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	225	ILE	0	-0.017	-0.017	63.140	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	226	ASN	0	-0.021	-0.047	59.616	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	227	ARG	1	0.926	0.982	62.636	0.005	0.005	0.000	0.000	0.000	0.000
167	A	228	VAL	0	0.040	0.028	65.200	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	229	SER	0	-0.011	0.023	60.048	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	230	SER	0	-0.047	-0.039	60.428	0.000	0.000	0.000	0.000	0.000	0.000
170	A	231	GLN	0	-0.023	-0.012	61.401	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	232	THR	0	-0.012	-0.004	64.293	0.000	0.000	0.000	0.000	0.000	0.000
172	A	233	ASN	0	-0.008	0.001	59.841	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	234	VAL	0	-0.005	-0.003	60.112	0.000	0.000	0.000	0.000	0.000	0.000
174	A	235	GLY	0	-0.033	-0.008	58.648	0.000	0.000	0.000	0.000	0.000	0.000
175	A	236	ALA	0	0.010	-0.013	59.347	0.000	0.000	0.000	0.000	0.000	0.000
176	A	237	SER	0	0.037	0.010	55.304	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	238	TYR	0	-0.049	-0.013	57.744	0.001	0.001	0.000	0.000	0.000	0.000
178	A	239	ASP	-1	-0.808	-0.893	54.573	0.002	0.002	0.000	0.000	0.000	0.000
179	A	240	LYS	1	0.915	0.932	56.950	0.000	0.000	0.000	0.000	0.000	0.000
180	A	241	THR	0	-0.033	0.002	53.332	0.001	0.001	0.000	0.000	0.000	0.000
181	A	242	THR	0	-0.025	-0.026	55.298	0.001	0.001	0.000	0.000	0.000	0.000
182	A	243	GLY	0	-0.029	0.006	57.937	0.000	0.000	0.000	0.000	0.000	0.000
183	A	244	GLN	0	-0.003	0.012	58.063	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	245	VAL	0	0.007	0.010	59.514	0.000	0.000	0.000	0.000	0.000	0.000
185	A	246	THR	0	-0.036	-0.030	56.433	0.000	0.000	0.000	0.000	0.000	0.000
186	A	247	LEU	0	-0.017	0.010	58.972	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	248	THR	0	0.003	-0.005	55.218	0.000	0.000	0.000	0.000	0.000	0.000
188	A	249	SER	0	0.025	0.010	57.747	0.000	0.000	0.000	0.000	0.000	0.000
189	A	250	ASN	0	0.005	-0.001	56.249	0.001	0.001	0.000	0.000	0.000	0.000
190	A	251	ALA	0	-0.022	-0.010	57.363	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	252	ALA	0	0.013	0.013	60.607	0.001	0.001	0.000	0.000	0.000	0.000
192	A	253	ILE	0	-0.002	0.001	61.334	0.000	0.000	0.000	0.000	0.000	0.000
193	A	254	ALA	0	0.001	0.000	65.158	0.001	0.001	0.000	0.000	0.000	0.000
194	A	255	VAL	0	-0.010	0.005	68.327	0.000	0.000	0.000	0.000	0.000	0.000
195	A	256	ALA	0	-0.009	-0.016	70.687	0.000	0.000	0.000	0.000	0.000	0.000
196	A	257	GLY	0	0.031	0.024	74.253	0.000	0.000	0.000	0.000	0.000	0.000
197	A	258	ALA	0	-0.029	-0.027	76.928	0.000	0.000	0.000	0.000	0.000	0.000
198	A	259	ALA	0	0.003	0.008	76.637	0.000	0.000	0.000	0.000	0.000	0.000
199	A	260	ASN	0	-0.041	-0.022	76.498	0.000	0.000	0.000	0.000	0.000	0.000
200	A	261	ASP	-1	-0.750	-0.886	76.083	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	262	ALA	0	0.000	0.008	71.089	0.000	0.000	0.000	0.000	0.000	0.000
202	A	263	THR	0	-0.028	-0.001	71.875	0.000	0.000	0.000	0.000	0.000	0.000
203	A	264	VAL	0	-0.016	-0.008	74.146	0.000	0.000	0.000	0.000	0.000	0.000
204	A	265	ALA	0	0.041	-0.004	72.394	0.000	0.000	0.000	0.000	0.000	0.000
205	A	266	GLY	0	0.020	0.002	68.750	0.000	0.000	0.000	0.000	0.000	0.000
206	A	267	TRP	0	-0.033	-0.031	63.591	0.000	0.000	0.000	0.000	0.000	0.000
207	A	268	ALA	0	-0.015	-0.006	69.973	0.000	0.000	0.000	0.000	0.000	0.000
208	A	269	ASN	0	-0.016	-0.019	71.978	0.000	0.000	0.000	0.000	0.000	0.000
209	A	270	ASN	0	0.000	-0.012	69.234	0.000	0.000	0.000	0.000	0.000	0.000
210	A	271	ALA	0	0.001	0.012	70.232	0.000	0.000	0.000	0.000	0.000	0.000
211	A	272	THR	0	-0.040	-0.023	65.523	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	273	THR	0	0.000	0.015	65.076	0.001	0.001	0.000	0.000	0.000	0.000
213	A	274	GLY	0	0.015	-0.004	62.126	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	275	THR	0	-0.029	-0.003	57.961	0.000	0.000	0.000	0.000	0.000	0.000
215	A	276	ALA	0	-0.004	-0.006	56.032	0.000	0.000	0.000	0.000	0.000	0.000
216	A	277	THR	0	-0.018	-0.005	53.323	0.001	0.001	0.000	0.000	0.000	0.000
217	A	278	THR	0	-0.012	-0.036	47.756	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	279	THR	0	-0.007	0.007	47.142	0.002	0.002	0.000	0.000	0.000	0.000
219	A	280	THR	0	-0.014	-0.026	41.130	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	281	GLY	0	0.016	0.029	41.264	0.002	0.002	0.000	0.000	0.000	0.000
221	A	282	ILE	0	-0.022	-0.029	40.088	0.000	0.000	0.000	0.000	0.000	0.000
222	A	283	ASN	0	0.015	-0.007	42.512	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	284	SER	0	-0.005	0.016	44.400	0.001	0.001	0.000	0.000	0.000	0.000
224	A	285	LEU	0	-0.042	-0.010	46.033	0.000	0.000	0.000	0.000	0.000	0.000
225	A	286	THR	0	0.011	0.001	48.096	0.000	0.000	0.000	0.000	0.000	0.000
226	A	287	VAL	0	0.005	0.000	49.200	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	288	SER	0	0.040	0.022	51.941	0.000	0.000	0.000	0.000	0.000	0.000
228	A	289	SER	0	0.015	0.008	55.208	0.000	0.000	0.000	0.000	0.000	0.000
229	A	290	PHE	0	0.102	0.042	55.385	0.000	0.000	0.000	0.000	0.000	0.000
230	A	291	THR	0	0.006	-0.010	55.306	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	292	ASN	0	-0.049	-0.013	52.821	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	293	ALA	0	0.077	0.049	51.028	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	294	GLN	0	-0.006	-0.015	50.182	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	295	GLN	0	-0.021	0.005	50.275	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	296	THR	0	0.019	-0.010	46.076	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	297	ILE	0	-0.003	0.001	45.758	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	298	THR	0	-0.036	-0.003	45.265	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	299	GLN	0	-0.040	-0.027	42.415	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	300	ILE	0	-0.009	-0.015	40.818	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	301	ASP	-1	-0.786	-0.869	40.562	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	302	ASN	0	-0.054	-0.028	40.275	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	303	ALA	0	0.032	0.012	37.779	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	304	LEU	0	-0.023	-0.008	36.025	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	305	LYS	1	0.933	0.971	35.415	0.035	0.035	0.000	0.000	0.000	0.000
245	A	306	ASP	-1	-0.878	-0.939	34.180	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	307	ILE	0	-0.023	-0.017	30.686	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	308	ASN	0	-0.046	-0.019	30.444	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	309	THR	0	-0.012	-0.011	30.072	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	310	ALA	0	0.031	0.031	27.893	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	311	ARG	1	0.868	0.928	26.031	0.057	0.057	0.000	0.000	0.000	0.000
251	A	312	ALA	0	-0.012	0.010	25.352	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	313	ASP	-1	-0.905	-0.953	24.370	-0.103	-0.103	0.000	0.000	0.000	0.000
253	A	314	LEU	0	-0.053	-0.038	21.517	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	315	GLY	0	0.035	0.016	20.553	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	316	ALA	0	0.010	0.002	20.294	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	317	VAL	0	-0.036	-0.021	16.608	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	318	GLN	0	0.046	0.023	15.966	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	319	ASN	0	0.018	0.024	15.319	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	320	ARG	1	0.903	0.969	14.560	0.139	0.139	0.000	0.000	0.000	0.000
260	A	321	PHE	0	-0.030	-0.004	11.414	-0.063	-0.063	0.000	0.000	0.000	0.000
261	A	322	THR	0	0.017	-0.002	10.622	-0.121	-0.121	0.000	0.000	0.000	0.000
262	A	323	SER	0	-0.066	-0.048	11.207	-0.139	-0.139	0.000	0.000	0.000	0.000
263	A	324	THR	0	-0.078	-0.033	8.075	-0.077	-0.077	0.000	0.000	0.000	0.000
264	A	325	VAL	0	-0.038	-0.011	6.081	-0.318	-0.318	0.000	0.000	0.000	0.000
265	A	326	ALA	0	-0.029	-0.001	6.551	-0.763	-0.763	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:62:THR)