FMO DATABASE

FMODB ID: 983Z2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2849817.441746
FMO2-HF: Nuclear repulsion	2754342.464765
FMO2-HF: Total energy	-95474.976981
FMO2-MP2: Total energy	-95756.451556

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.
-35.854	-33.135	18.122	-10.343	-10.499	-0.039

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 : 0.013 / q_NPA : -0.020

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	0.031	0.036	2.842	-3.461	-0.337	0.283	-1.533	-1.875	0.006
4	A	65	GLN	0	0.034	0.022	1.773	-28.686	-29.839	17.831	-8.551	-8.126	-0.046
5	A	66	ARG	1	0.909	0.957	4.069	-2.646	-1.898	0.008	-0.259	-0.498	0.001
6	A	67	ASN	0	0.015	0.006	5.902	-0.308	-0.308	0.000	0.000	0.000	0.000
7	A	68	ALA	0	0.017	0.016	7.206	-0.211	-0.211	0.000	0.000	0.000	0.000
8	A	69	ASN	0	0.029	-0.001	6.267	-0.280	-0.280	0.000	0.000	0.000	0.000
9	A	70	ASP	-1	-0.905	-0.937	9.362	0.536	0.536	0.000	0.000	0.000	0.000
10	A	71	GLY	0	-0.019	-0.015	11.757	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	72	ILE	0	-0.022	-0.014	10.658	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	73	SER	0	0.001	-0.006	12.826	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	74	LEU	0	-0.038	0.006	15.362	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	75	ALA	0	0.008	-0.008	17.118	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	76	GLN	0	-0.008	-0.009	16.047	0.008	0.008	0.000	0.000	0.000	0.000
16	A	77	THR	0	-0.046	-0.028	19.175	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	78	ALA	0	-0.005	-0.002	21.517	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	79	GLU	-1	-0.869	-0.925	22.657	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	80	GLY	0	0.067	0.029	23.684	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	81	ALA	0	0.023	0.018	25.497	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	82	LEU	0	0.011	-0.006	26.534	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	83	GLY	0	0.006	0.003	28.279	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	84	GLU	-1	-0.888	-0.938	29.674	0.037	0.037	0.000	0.000	0.000	0.000
24	A	85	ILE	0	-0.009	-0.003	31.374	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	86	SER	0	0.006	0.002	32.719	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	87	ASN	0	-0.020	-0.020	32.597	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	88	ASN	0	-0.006	-0.004	35.958	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	89	LEU	0	0.004	0.004	36.122	0.000	0.000	0.000	0.000	0.000	0.000
29	A	90	GLN	0	-0.011	-0.009	36.576	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	91	ARG	1	0.918	0.960	36.537	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	92	ILE	0	0.030	0.018	41.452	0.000	0.000	0.000	0.000	0.000	0.000
32	A	93	ARG	1	0.800	0.864	42.642	0.002	0.002	0.000	0.000	0.000	0.000
33	A	94	GLU	-1	-0.912	-0.955	44.186	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	95	LEU	0	0.014	0.011	45.617	0.000	0.000	0.000	0.000	0.000	0.000
35	A	96	ALA	0	0.006	0.003	47.693	0.000	0.000	0.000	0.000	0.000	0.000
36	A	97	VAL	0	-0.008	-0.001	48.260	0.000	0.000	0.000	0.000	0.000	0.000
37	A	98	GLN	0	-0.008	0.000	50.417	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	99	ALA	0	0.010	0.000	52.011	0.000	0.000	0.000	0.000	0.000	0.000
39	A	100	SER	0	-0.069	-0.046	52.624	0.000	0.000	0.000	0.000	0.000	0.000
40	A	101	ASN	0	-0.013	0.004	55.066	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	102	GLY	0	0.016	-0.001	57.525	0.001	0.001	0.000	0.000	0.000	0.000
42	A	103	THR	0	-0.074	-0.049	60.807	0.000	0.000	0.000	0.000	0.000	0.000
43	A	104	ASN	0	-0.073	-0.006	56.156	0.000	0.000	0.000	0.000	0.000	0.000
44	A	105	THR	0	0.009	-0.002	60.463	0.000	0.000	0.000	0.000	0.000	0.000
45	A	106	GLN	0	-0.027	-0.017	58.322	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	107	THR	0	-0.007	-0.016	59.081	0.001	0.001	0.000	0.000	0.000	0.000
47	A	108	ASP	-1	-0.830	-0.886	57.572	0.007	0.007	0.000	0.000	0.000	0.000
48	A	109	ARG	1	0.854	0.920	55.161	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	110	ASP	-1	-0.837	-0.914	54.247	0.015	0.015	0.000	0.000	0.000	0.000
50	A	111	ALA	0	-0.026	-0.008	53.945	0.001	0.001	0.000	0.000	0.000	0.000
51	A	112	LEU	0	0.040	0.015	51.118	0.001	0.001	0.000	0.000	0.000	0.000
52	A	113	GLN	0	0.035	0.014	48.484	0.000	0.000	0.000	0.000	0.000	0.000
53	A	114	ALA	0	-0.014	-0.003	49.373	0.002	0.002	0.000	0.000	0.000	0.000
54	A	115	GLU	-1	-0.890	-0.951	46.975	0.011	0.011	0.000	0.000	0.000	0.000
55	A	116	VAL	0	-0.008	-0.015	45.393	0.001	0.001	0.000	0.000	0.000	0.000
56	A	117	THR	0	-0.031	-0.004	44.657	0.002	0.002	0.000	0.000	0.000	0.000
57	A	118	GLN	0	-0.055	-0.028	42.452	0.002	0.002	0.000	0.000	0.000	0.000
58	A	119	LEU	0	0.026	0.016	40.640	0.002	0.002	0.000	0.000	0.000	0.000
59	A	120	GLN	0	-0.006	-0.019	39.929	0.002	0.002	0.000	0.000	0.000	0.000
60	A	121	SER	0	-0.018	-0.003	40.002	0.004	0.004	0.000	0.000	0.000	0.000
61	A	122	GLU	-1	-0.867	-0.924	37.344	0.027	0.027	0.000	0.000	0.000	0.000
62	A	123	ILE	0	-0.001	-0.009	35.753	0.003	0.003	0.000	0.000	0.000	0.000
63	A	124	GLN	0	-0.016	-0.012	35.108	0.000	0.000	0.000	0.000	0.000	0.000
64	A	125	ARG	1	0.890	0.938	31.390	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	126	VAL	0	-0.026	-0.007	30.171	0.006	0.006	0.000	0.000	0.000	0.000
66	A	127	ALA	0	0.003	0.020	30.638	0.007	0.007	0.000	0.000	0.000	0.000
67	A	128	GLU	-1	-0.900	-0.939	30.897	0.068	0.068	0.000	0.000	0.000	0.000
68	A	129	GLN	0	-0.011	-0.004	30.402	0.008	0.008	0.000	0.000	0.000	0.000
69	A	130	THR	0	-0.014	-0.021	25.275	0.008	0.008	0.000	0.000	0.000	0.000
70	A	131	SER	0	-0.035	-0.031	24.379	0.006	0.006	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.015	0.002	14.852	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	133	ASN	0	-0.041	-0.025	16.613	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	134	GLY	0	0.020	0.019	19.697	0.012	0.012	0.000	0.000	0.000	0.000
74	A	135	GLN	0	-0.001	0.008	21.458	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	136	LYS	1	0.869	0.922	23.434	-0.106	-0.106	0.000	0.000	0.000	0.000
76	A	137	LEU	0	-0.031	-0.028	21.427	0.007	0.007	0.000	0.000	0.000	0.000
77	A	138	LEU	0	-0.002	0.001	25.395	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	139	ASP	-1	-0.744	-0.827	28.800	0.091	0.091	0.000	0.000	0.000	0.000
79	A	140	GLY	0	0.020	0.005	29.972	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	141	SER	0	-0.091	-0.065	28.750	0.006	0.006	0.000	0.000	0.000	0.000
81	A	142	PHE	0	0.011	0.012	20.012	0.012	0.012	0.000	0.000	0.000	0.000
82	A	143	ASN	0	-0.016	-0.034	25.860	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	144	GLY	0	0.046	0.035	21.865	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	145	VAL	0	-0.065	-0.026	16.878	0.010	0.010	0.000	0.000	0.000	0.000
85	A	146	GLN	0	0.011	-0.008	15.718	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	147	PHE	0	0.022	0.016	10.549	0.012	0.012	0.000	0.000	0.000	0.000
87	A	148	GLN	0	-0.005	-0.018	8.829	-0.138	-0.138	0.000	0.000	0.000	0.000
88	A	149	ILE	0	-0.037	-0.027	6.640	0.280	0.280	0.000	0.000	0.000	0.000
89	A	150	GLY	0	0.014	0.005	6.614	0.480	0.480	0.000	0.000	0.000	0.000
90	A	151	ALA	0	-0.015	0.001	8.440	0.155	0.155	0.000	0.000	0.000	0.000
91	A	152	ASN	0	-0.069	-0.047	9.618	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	153	ALA	0	0.003	-0.001	12.736	0.055	0.055	0.000	0.000	0.000	0.000
93	A	154	GLY	0	0.032	0.017	13.773	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	155	GLU	-1	-0.838	-0.889	11.780	0.328	0.328	0.000	0.000	0.000	0.000
95	A	156	THR	0	-0.034	-0.019	11.281	0.155	0.155	0.000	0.000	0.000	0.000
96	A	157	ILE	0	-0.017	0.004	10.210	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	158	GLY	0	0.018	-0.013	13.508	0.050	0.050	0.000	0.000	0.000	0.000
98	A	159	VAL	0	-0.021	0.005	16.039	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	160	SER	0	0.049	0.014	18.586	0.017	0.017	0.000	0.000	0.000	0.000
100	A	161	LYS	1	0.891	0.950	22.265	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	162	ILE	0	-0.001	0.013	22.491	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	163	MET	0	-0.016	0.004	26.608	0.001	0.001	0.000	0.000	0.000	0.000
103	A	164	ASN	0	0.029	0.001	30.214	0.005	0.005	0.000	0.000	0.000	0.000
104	A	165	ALA	0	0.003	0.002	31.445	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	166	GLN	0	0.029	0.020	33.397	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	167	THR	0	0.008	-0.011	36.081	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	168	ALA	0	-0.035	-0.009	39.596	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	169	SER	0	-0.043	-0.021	36.643	0.002	0.002	0.000	0.000	0.000	0.000
109	A	170	LEU	0	-0.026	-0.006	34.968	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	171	GLY	0	0.065	0.034	38.017	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	172	GLY	0	-0.013	0.006	39.306	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	173	SER	0	-0.037	-0.042	40.587	0.001	0.001	0.000	0.000	0.000	0.000
113	A	174	LEU	0	0.021	0.017	44.229	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	175	THR	0	-0.011	-0.008	47.619	0.002	0.002	0.000	0.000	0.000	0.000
115	A	176	ARG	1	0.836	0.907	49.819	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	177	THR	0	-0.029	-0.014	53.959	0.001	0.001	0.000	0.000	0.000	0.000
117	A	178	THR	0	-0.014	-0.013	55.035	0.000	0.000	0.000	0.000	0.000	0.000
118	A	179	SER	0	0.030	-0.001	58.146	0.000	0.000	0.000	0.000	0.000	0.000
119	A	180	THR	0	-0.066	-0.019	58.417	0.000	0.000	0.000	0.000	0.000	0.000
120	A	181	ILE	0	0.032	0.043	61.757	0.000	0.000	0.000	0.000	0.000	0.000
121	A	182	ASP	-1	-0.821	-0.899	62.974	0.021	0.021	0.000	0.000	0.000	0.000
122	A	183	ALA	0	-0.013	-0.021	64.633	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	184	THR	0	-0.047	-0.036	66.581	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	185	ASP	-1	-0.838	-0.910	67.500	0.017	0.017	0.000	0.000	0.000	0.000
125	A	186	LEU	0	-0.074	-0.004	68.161	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	187	THR	0	-0.045	-0.063	71.885	0.000	0.000	0.000	0.000	0.000	0.000
127	A	188	LYS	1	0.850	0.928	75.082	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	189	TYR	0	0.010	0.003	73.170	0.000	0.000	0.000	0.000	0.000	0.000
129	A	190	ASP	-1	-0.874	-0.927	74.931	0.010	0.010	0.000	0.000	0.000	0.000
130	A	191	THR	0	-0.047	-0.021	78.232	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	192	ALA	0	-0.027	-0.015	77.837	0.000	0.000	0.000	0.000	0.000	0.000
132	A	193	MET	0	-0.011	0.014	73.263	0.000	0.000	0.000	0.000	0.000	0.000
133	A	194	ALA	0	-0.021	-0.019	78.228	0.000	0.000	0.000	0.000	0.000	0.000
134	A	195	ALA	0	-0.017	-0.018	77.171	0.000	0.000	0.000	0.000	0.000	0.000
135	A	196	GLY	0	0.012	0.005	76.718	0.000	0.000	0.000	0.000	0.000	0.000
136	A	197	ASP	-1	-0.860	-0.923	77.269	0.007	0.007	0.000	0.000	0.000	0.000
137	A	198	LEU	0	-0.019	-0.015	69.796	0.000	0.000	0.000	0.000	0.000	0.000
138	A	199	THR	0	-0.045	-0.030	72.031	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	200	ILE	0	0.048	0.007	65.625	0.001	0.001	0.000	0.000	0.000	0.000
140	A	201	ASN	0	-0.032	-0.028	64.106	0.000	0.000	0.000	0.000	0.000	0.000
141	A	202	GLY	0	0.004	0.010	68.405	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	203	VAL	0	-0.042	-0.016	68.536	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	204	ASP	-1	-0.807	-0.917	70.971	0.006	0.006	0.000	0.000	0.000	0.000
144	A	205	VAL	0	-0.009	-0.001	69.064	0.000	0.000	0.000	0.000	0.000	0.000
145	A	206	GLY	0	-0.028	-0.003	71.151	0.000	0.000	0.000	0.000	0.000	0.000
146	A	207	LYS	1	0.751	0.860	74.302	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	208	ILE	0	-0.006	-0.009	71.024	0.000	0.000	0.000	0.000	0.000	0.000
148	A	209	ASP	-1	-0.815	-0.885	74.824	0.007	0.007	0.000	0.000	0.000	0.000
149	A	210	ALA	0	0.012	0.008	75.617	0.000	0.000	0.000	0.000	0.000	0.000
150	A	211	ALA	0	-0.034	0.005	72.765	0.000	0.000	0.000	0.000	0.000	0.000
151	A	212	SER	0	-0.057	-0.056	73.055	0.000	0.000	0.000	0.000	0.000	0.000
152	A	213	THR	0	-0.010	-0.021	70.504	0.001	0.001	0.000	0.000	0.000	0.000
153	A	214	ALA	0	0.076	0.033	70.140	0.000	0.000	0.000	0.000	0.000	0.000
154	A	215	GLN	0	0.044	0.012	65.645	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	216	GLU	-1	-0.810	-0.865	66.589	0.011	0.011	0.000	0.000	0.000	0.000
156	A	217	ARG	1	0.820	0.887	68.636	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	218	ALA	0	0.038	0.020	64.940	0.000	0.000	0.000	0.000	0.000	0.000
158	A	219	ALA	0	-0.013	0.001	64.376	0.000	0.000	0.000	0.000	0.000	0.000
159	A	220	GLN	0	0.003	-0.006	65.429	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	221	LEU	0	0.013	0.012	67.384	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	222	THR	0	-0.026	-0.020	60.974	0.000	0.000	0.000	0.000	0.000	0.000
162	A	223	GLU	-1	-0.811	-0.905	63.643	0.007	0.007	0.000	0.000	0.000	0.000
163	A	224	ALA	0	-0.031	-0.008	65.155	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	225	ILE	0	0.009	0.002	63.584	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	226	ASN	0	-0.030	-0.045	59.739	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	227	ARG	1	0.844	0.904	62.762	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	228	VAL	0	0.025	0.023	65.354	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	229	SER	0	-0.025	-0.012	59.984	0.000	0.000	0.000	0.000	0.000	0.000
169	A	230	SER	0	-0.025	-0.040	60.411	0.000	0.000	0.000	0.000	0.000	0.000
170	A	231	GLN	0	-0.043	-0.005	61.466	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	232	THR	0	-0.010	-0.012	63.579	0.000	0.000	0.000	0.000	0.000	0.000
172	A	233	ASN	0	-0.026	-0.002	59.528	0.000	0.000	0.000	0.000	0.000	0.000
173	A	234	VAL	0	0.031	0.032	60.083	0.001	0.001	0.000	0.000	0.000	0.000
174	A	235	GLY	0	0.002	0.033	59.108	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	236	ALA	0	-0.003	-0.001	59.558	0.001	0.001	0.000	0.000	0.000	0.000
176	A	237	SER	0	0.006	-0.014	55.502	0.000	0.000	0.000	0.000	0.000	0.000
177	A	238	TYR	0	-0.046	-0.015	57.727	0.001	0.001	0.000	0.000	0.000	0.000
178	A	239	ASP	-1	-0.735	-0.829	55.389	0.024	0.024	0.000	0.000	0.000	0.000
179	A	240	LYS	1	0.809	0.898	57.209	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	241	THR	0	-0.069	-0.039	53.647	0.000	0.000	0.000	0.000	0.000	0.000
181	A	242	THR	0	-0.076	-0.073	55.739	0.000	0.000	0.000	0.000	0.000	0.000
182	A	243	GLY	0	-0.001	0.014	58.360	0.000	0.000	0.000	0.000	0.000	0.000
183	A	244	GLN	0	-0.008	-0.012	59.231	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	245	VAL	0	-0.034	-0.016	60.068	0.000	0.000	0.000	0.000	0.000	0.000
185	A	246	THR	0	-0.003	-0.005	56.236	0.000	0.000	0.000	0.000	0.000	0.000
186	A	247	LEU	0	-0.003	0.003	58.917	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	248	THR	0	-0.041	-0.038	55.117	0.001	0.001	0.000	0.000	0.000	0.000
188	A	249	SER	0	0.007	-0.015	57.519	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	250	ASN	0	-0.002	-0.002	56.077	0.001	0.001	0.000	0.000	0.000	0.000
190	A	251	ALA	0	0.001	0.001	57.072	0.000	0.000	0.000	0.000	0.000	0.000
191	A	252	ALA	0	0.003	0.016	60.421	0.001	0.001	0.000	0.000	0.000	0.000
192	A	253	ILE	0	0.021	0.019	61.308	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	254	ALA	0	-0.002	0.000	64.915	0.000	0.000	0.000	0.000	0.000	0.000
194	A	255	VAL	0	0.009	0.012	68.018	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	256	ALA	0	-0.022	-0.017	70.412	0.000	0.000	0.000	0.000	0.000	0.000
196	A	257	GLY	0	0.067	0.044	74.154	0.000	0.000	0.000	0.000	0.000	0.000
197	A	258	ALA	0	-0.021	-0.011	76.881	0.000	0.000	0.000	0.000	0.000	0.000
198	A	259	ALA	0	0.008	0.009	77.125	0.000	0.000	0.000	0.000	0.000	0.000
199	A	260	ASN	0	-0.041	-0.018	76.775	0.000	0.000	0.000	0.000	0.000	0.000
200	A	261	ASP	-1	-0.761	-0.870	76.477	0.011	0.011	0.000	0.000	0.000	0.000
201	A	262	ALA	0	0.048	0.020	71.313	0.000	0.000	0.000	0.000	0.000	0.000
202	A	263	THR	0	-0.028	-0.013	72.138	0.000	0.000	0.000	0.000	0.000	0.000
203	A	264	VAL	0	-0.039	-0.007	74.280	0.000	0.000	0.000	0.000	0.000	0.000
204	A	265	ALA	0	0.044	0.007	72.701	0.000	0.000	0.000	0.000	0.000	0.000
205	A	266	GLY	0	0.027	0.014	68.977	0.000	0.000	0.000	0.000	0.000	0.000
206	A	267	TRP	0	-0.016	-0.040	64.109	0.000	0.000	0.000	0.000	0.000	0.000
207	A	268	ALA	0	-0.007	0.010	70.365	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	269	ASN	0	-0.045	-0.042	72.198	0.000	0.000	0.000	0.000	0.000	0.000
209	A	270	ASN	0	-0.001	-0.001	68.502	0.000	0.000	0.000	0.000	0.000	0.000
210	A	271	ALA	0	0.017	0.013	69.937	0.000	0.000	0.000	0.000	0.000	0.000
211	A	272	THR	0	-0.068	-0.043	65.650	0.000	0.000	0.000	0.000	0.000	0.000
212	A	273	THR	0	-0.003	0.013	65.171	0.001	0.001	0.000	0.000	0.000	0.000
213	A	274	GLY	0	0.047	0.013	62.193	0.000	0.000	0.000	0.000	0.000	0.000
214	A	275	THR	0	-0.081	-0.040	58.152	0.000	0.000	0.000	0.000	0.000	0.000
215	A	276	ALA	0	0.005	0.012	56.269	0.000	0.000	0.000	0.000	0.000	0.000
216	A	277	THR	0	-0.022	0.002	53.630	0.001	0.001	0.000	0.000	0.000	0.000
217	A	278	THR	0	0.001	-0.022	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	279	THR	0	-0.019	0.012	47.626	0.001	0.001	0.000	0.000	0.000	0.000
219	A	280	THR	0	0.012	-0.003	41.242	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	281	GLY	0	0.014	0.032	41.197	0.002	0.002	0.000	0.000	0.000	0.000
221	A	282	ILE	0	0.024	-0.002	40.231	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	283	ASN	0	-0.001	-0.016	42.817	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	284	SER	0	0.019	0.029	44.538	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	285	LEU	0	-0.054	-0.007	46.413	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	286	THR	0	0.017	0.021	48.344	0.000	0.000	0.000	0.000	0.000	0.000
226	A	287	VAL	0	0.033	0.016	49.298	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	288	SER	0	0.011	0.002	52.050	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	289	SER	0	0.022	-0.007	55.391	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	290	PHE	0	0.085	0.041	55.350	0.000	0.000	0.000	0.000	0.000	0.000
230	A	291	THR	0	0.027	0.008	55.108	0.000	0.000	0.000	0.000	0.000	0.000
231	A	292	ASN	0	-0.048	0.004	52.960	0.000	0.000	0.000	0.000	0.000	0.000
232	A	293	ALA	0	0.059	0.035	51.057	0.001	0.001	0.000	0.000	0.000	0.000
233	A	294	GLN	0	0.022	0.005	50.250	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	295	GLN	0	-0.017	0.002	50.129	0.001	0.001	0.000	0.000	0.000	0.000
235	A	296	THR	0	-0.012	-0.016	46.117	0.001	0.001	0.000	0.000	0.000	0.000
236	A	297	ILE	0	0.000	-0.007	45.750	0.000	0.000	0.000	0.000	0.000	0.000
237	A	298	THR	0	-0.025	-0.015	45.200	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	299	GLN	0	-0.052	-0.035	42.120	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	300	ILE	0	0.005	-0.006	40.588	0.002	0.002	0.000	0.000	0.000	0.000
240	A	301	ASP	-1	-0.769	-0.841	40.403	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	302	ASN	0	-0.052	0.004	40.043	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	303	ALA	0	0.045	0.028	37.625	0.000	0.000	0.000	0.000	0.000	0.000
243	A	304	LEU	0	-0.004	-0.007	35.897	0.001	0.001	0.000	0.000	0.000	0.000
244	A	305	LYS	1	0.807	0.901	35.039	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	306	ASP	-1	-0.840	-0.933	34.077	0.016	0.016	0.000	0.000	0.000	0.000
246	A	307	ILE	0	0.014	0.000	30.848	0.001	0.001	0.000	0.000	0.000	0.000
247	A	308	ASN	0	-0.001	0.002	30.189	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	309	THR	0	-0.027	-0.013	29.687	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	310	ALA	0	0.020	0.010	27.593	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	311	ARG	1	0.826	0.894	25.786	0.016	0.016	0.000	0.000	0.000	0.000
251	A	312	ALA	0	-0.001	0.010	24.895	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	313	ASP	-1	-0.910	-0.953	23.957	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	314	LEU	0	-0.032	-0.025	21.182	0.002	0.002	0.000	0.000	0.000	0.000
254	A	315	GLY	0	0.029	0.027	20.249	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	316	ALA	0	-0.013	-0.011	19.725	-0.025	-0.025	0.000	0.000	0.000	0.000
256	A	317	VAL	0	-0.042	-0.021	16.664	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	318	GLN	0	0.041	0.008	15.690	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	319	ASN	0	0.012	0.024	14.792	-0.085	-0.085	0.000	0.000	0.000	0.000
259	A	320	ARG	1	0.918	0.973	14.454	-0.148	-0.148	0.000	0.000	0.000	0.000
260	A	321	PHE	0	-0.016	0.003	11.617	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	322	THR	0	0.021	-0.010	10.193	-0.084	-0.084	0.000	0.000	0.000	0.000
262	A	323	SER	0	-0.057	-0.044	10.463	-0.208	-0.208	0.000	0.000	0.000	0.000
263	A	324	THR	0	-0.077	-0.037	8.044	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	325	VAL	0	-0.044	-0.012	5.807	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	326	ALA	0	-0.027	0.005	5.923	-1.157	-1.157	0.000	0.000	0.000	0.000

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