FMO DATABASE

FMODB ID: LNMZ9

Calculation Name: 1ZBP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBP

Chain ID: A

ChEMBL ID:

UniProt ID: Q87HD3

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3506630.527638
FMO2-HF: Nuclear repulsion	3402927.107588
FMO2-HF: Total energy	-103703.42005
FMO2-MP2: Total energy	-104007.142162

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-8.739	-0.823	2.54	-3.788	-6.668	0.011

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.001

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	4	TRP	0	0.129	0.058	2.809	-2.065	3.269	0.526	-2.353	-3.507	0.000
4	A	5	LYS	1	0.936	0.975	2.488	-6.339	-4.245	2.009	-1.380	-2.723	0.011
5	A	6	ASN	0	-0.034	-0.026	4.016	-1.694	-1.277	0.006	-0.049	-0.375	0.000
6	A	7	ALA	0	0.051	0.029	6.114	-0.121	-0.121	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.053	0.029	7.322	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.038	-0.018	7.760	-0.138	-0.138	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.952	-0.963	10.387	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.043	-0.029	12.538	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.044	-0.015	11.891	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.005	0.005	11.357	0.170	0.170	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.032	-0.043	12.435	0.118	0.118	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.008	-0.001	10.286	0.039	0.039	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.034	-0.021	8.201	0.139	0.139	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.034	0.023	8.468	0.360	0.360	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.878	-0.935	10.718	0.402	0.402	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.100	-0.057	5.851	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.025	-0.009	5.959	0.136	0.136	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.004	0.002	8.044	-0.174	-0.174	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.856	-0.931	9.960	0.165	0.165	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.034	-0.006	6.117	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.009	-0.006	8.141	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.826	0.902	10.909	-0.299	-0.299	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.037	-0.008	10.200	-0.053	-0.053	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.015	-0.015	9.762	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.018	0.025	11.419	0.043	0.043	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.880	0.929	13.886	-0.186	-0.186	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.840	-0.908	8.335	0.507	0.507	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.046	0.018	11.137	0.035	0.035	0.000	0.000	0.000	0.000
31	A	32	SER	0	0.042	0.014	7.343	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.026	0.006	4.497	0.083	0.154	-0.001	-0.006	-0.063	0.000
33	A	34	ARG	1	0.914	0.949	7.705	-0.255	-0.255	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.018	0.005	10.723	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.037	-0.034	7.331	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.034	-0.024	9.323	0.025	0.025	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.017	0.009	11.077	-0.077	-0.077	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.809	-0.888	11.624	0.469	0.469	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.001	-0.016	8.383	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.000	0.006	12.902	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.074	-0.029	15.963	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.033	-0.012	13.597	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.826	-0.910	16.466	0.244	0.244	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.059	0.044	18.212	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.862	-0.927	19.486	0.211	0.211	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.018	-0.038	20.568	0.020	0.020	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.930	-0.954	22.823	0.150	0.150	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.943	0.982	17.671	-0.273	-0.273	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.028	0.005	18.259	0.015	0.015	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.780	-0.881	19.298	0.184	0.184	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.882	-0.928	21.150	0.187	0.187	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.074	-0.051	15.932	0.024	0.024	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.021	0.023	18.140	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	MET	0	-0.050	-0.021	19.612	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.122	-0.066	18.888	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.012	-0.012	16.282	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.011	0.027	18.157	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.909	0.953	21.491	-0.168	-0.168	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.098	-0.052	16.962	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.005	0.004	14.430	0.007	0.007	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.008	0.021	19.256	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.873	-0.949	18.497	0.186	0.186	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.053	-0.031	16.025	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.013	0.008	19.866	0.011	0.011	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.000	-0.004	22.583	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.081	0.040	19.409	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.017	0.007	19.180	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.006	-0.026	20.169	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	GLN	0	-0.018	0.003	22.221	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.049	0.012	17.650	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.834	0.909	21.288	-0.169	-0.169	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.007	-0.001	23.807	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.009	0.005	22.639	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.018	0.006	21.168	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.844	0.942	24.088	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.024	-0.005	27.644	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.038	0.007	24.760	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.040	-0.041	26.663	0.010	0.010	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.007	-0.001	28.283	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.790	0.859	25.991	-0.122	-0.122	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.879	0.949	25.335	-0.160	-0.160	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.851	-0.915	29.865	0.102	0.102	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.011	-0.017	33.108	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.053	-0.009	32.556	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.070	-0.042	33.467	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.013	0.017	37.160	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.029	-0.017	37.819	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.005	-0.004	35.327	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.016	-0.002	35.125	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.030	-0.009	36.643	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.852	0.944	38.075	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.002	0.009	39.354	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.019	-0.028	41.506	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.040	0.022	43.283	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.896	-0.957	46.516	0.038	0.038	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.019	0.016	48.602	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.935	-0.991	47.858	0.039	0.039	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.808	-0.893	48.750	0.036	0.036	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.024	0.007	44.896	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.011	-0.023	43.139	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.817	0.901	44.028	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.036	0.022	45.552	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.027	0.000	39.387	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.024	-0.002	40.538	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	SER	0	0.007	-0.007	41.972	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.033	0.036	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.034	0.008	36.824	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.052	-0.029	39.617	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.027	-0.014	42.119	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	111	MET	0	-0.007	0.005	37.332	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.049	-0.011	38.107	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.090	-0.044	39.773	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	GLN	0	0.000	0.001	41.012	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.819	-0.885	43.279	0.030	0.030	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.009	-0.060	40.642	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.866	-0.931	45.286	0.024	0.024	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.052	-0.025	47.380	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.032	-0.010	42.290	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.001	-0.001	44.788	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.920	-0.953	46.504	0.025	0.025	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.055	-0.028	45.479	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.004	0.005	43.300	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.017	0.008	44.674	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.041	-0.021	47.739	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.049	-0.033	42.695	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.838	-0.919	43.626	0.032	0.032	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.996	-0.979	45.820	0.022	0.022	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.090	-0.053	48.040	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.748	0.864	42.143	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.037	-0.017	46.071	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.946	-0.963	45.250	0.024	0.024	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.877	0.927	43.240	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.030	0.029	43.176	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PHE	0	-0.012	-0.022	39.079	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.024	-0.008	39.739	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.010	-0.003	35.182	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	ASN	0	0.009	-0.010	31.282	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.947	-0.978	34.766	0.013	0.013	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.054	-0.002	37.911	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.044	-0.024	39.766	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.025	0.006	37.731	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.005	-0.017	42.516	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.771	-0.875	43.108	0.029	0.029	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.027	-0.005	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.834	0.941	38.285	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.767	-0.870	32.448	0.059	0.059	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.003	-0.002	33.806	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.809	-0.901	33.112	0.060	0.060	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.774	-0.902	35.209	0.036	0.036	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.721	0.855	32.669	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.080	-0.053	31.519	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.075	0.038	36.110	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.041	0.014	37.996	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.057	-0.011	36.880	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.057	0.042	32.616	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.736	-0.820	29.894	0.096	0.096	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.016	0.001	29.722	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.017	-0.006	24.491	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	SER	0	0.030	0.000	28.602	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.113	0.035	28.087	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.045	-0.021	29.082	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.004	0.008	29.050	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ASN	0	-0.066	-0.037	29.960	0.003	0.003	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.040	0.007	30.974	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.028	-0.018	32.376	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.004	0.008	33.690	0.002	0.002	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.022	-0.009	35.958	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.041	0.044	37.389	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.059	0.013	36.278	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.018	-0.010	38.975	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.013	-0.003	40.856	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.059	-0.016	35.610	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ASN	0	0.008	-0.008	39.554	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.044	-0.033	37.101	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.011	-0.011	31.006	0.004	0.004	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.914	-0.952	29.057	0.053	0.053	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.037	-0.025	25.188	0.009	0.009	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.807	0.897	23.765	-0.098	-0.098	0.000	0.000	0.000	0.000
179	A	180	SER	0	0.004	-0.011	20.363	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.042	-0.019	16.889	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.105	-0.067	16.192	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.037	-0.047	13.026	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.004	-0.005	7.940	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.015	0.026	12.436	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.805	-0.886	15.500	0.145	0.145	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.069	-0.045	15.243	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.050	0.026	17.475	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	189	TRP	0	-0.013	-0.003	19.536	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.873	0.937	20.202	-0.105	-0.105	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.009	0.016	21.200	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.019	-0.022	24.364	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.689	-0.819	27.884	0.088	0.088	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.050	-0.039	30.989	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.851	-0.932	34.262	0.044	0.044	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.043	-0.006	36.719	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.798	-0.897	39.607	0.039	0.039	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.043	-0.037	42.256	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.120	-0.067	36.559	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.034	0.011	39.615	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.922	-0.967	37.372	0.049	0.049	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.045	-0.027	34.841	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.959	-0.972	29.027	0.094	0.094	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.036	-0.020	28.450	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	HIS	0	-0.060	-0.026	21.495	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.031	0.032	25.691	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	PRO	0	-0.073	-0.020	24.167	0.010	0.010	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.010	-0.010	22.285	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.001	0.003	21.892	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	210	TYR	0	0.016	-0.010	24.559	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.050	-0.029	26.156	0.011	0.011	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.777	-0.858	27.480	0.085	0.085	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.085	-0.040	23.531	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.906	-0.948	24.295	0.134	0.134	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.043	-0.009	22.174	0.020	0.020	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.699	-0.871	16.270	0.266	0.266	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.045	-0.019	17.643	0.023	0.023	0.000	0.000	0.000	0.000
217	A	218	GLN	0	0.008	-0.003	19.388	0.006	0.006	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.861	0.943	18.648	-0.210	-0.210	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.077	-0.045	13.386	0.023	0.023	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.001	0.010	17.296	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.786	0.879	11.808	-0.201	-0.201	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.836	-0.920	19.983	0.039	0.039	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.028	-0.031	23.581	0.012	0.012	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.883	-0.924	26.932	0.034	0.034	0.000	0.000	0.000	0.000
225	A	226	TRP	0	0.003	-0.015	29.278	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.833	0.917	30.140	-0.053	-0.053	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.013	-0.008	34.547	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.024	-0.019	37.404	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.026	-0.001	39.755	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.917	-0.951	42.895	0.023	0.023	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.779	0.888	44.295	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.887	-0.951	43.615	0.028	0.028	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.018	0.020	39.581	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.045	-0.038	36.768	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.002	0.011	33.513	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.049	0.017	31.060	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	238	LEU	0	-0.089	-0.039	26.993	0.007	0.007	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.033	0.006	23.716	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.061	-0.017	22.641	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.860	0.941	24.807	-0.099	-0.099	0.000	0.000	0.000	0.000
241	A	242	CYS	0	-0.049	-0.012	28.051	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	TRP	0	-0.034	-0.034	30.717	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.043	0.032	33.838	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.000	-0.011	35.613	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.016	-0.022	38.374	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.951	-0.968	41.549	0.012	0.012	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.096	-0.035	34.906	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.017	0.011	34.205	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.016	-0.018	31.076	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	PRO	0	0.017	0.022	26.686	0.005	0.005	0.000	0.000	0.000	0.000
251	A	252	ILE	0	0.041	0.003	25.560	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	SER	0	-0.050	-0.048	23.298	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	ASP	-1	-0.920	-0.944	24.941	0.020	0.020	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.040	-0.009	27.591	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.047	-0.021	27.166	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.002	-0.012	29.398	0.005	0.005	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.018	0.000	32.729	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	259	GLN	0	0.022	-0.003	35.825	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.021	0.041	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.063	-0.021	42.089	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.875	0.946	42.803	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.888	-0.943	47.911	0.022	0.022	0.000	0.000	0.000	0.000
263	A	264	LEU	0	-0.027	-0.032	50.525	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.019	-0.013	53.315	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	LEU	0	-0.041	-0.008	49.265	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.954	-0.968	46.291	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)