FMO DATABASE

FMODB ID: L7NQ9

Calculation Name: 1ZBT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DU64

Base Structure: X-ray

Registration Date: 2023-09-27

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4742831.836819
FMO2-HF: Nuclear repulsion	4612289.448992
FMO2-HF: Total energy	-130542.387826
FMO2-MP2: Total energy	-130923.902084

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-213.899	-210.331	2.779	-2.577	-3.77	-0.015

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.963 / q_NPA : 0.981

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	1	MET	0	0.000	0.014	2.805	-1.954	1.583	2.780	-2.570	-3.747	-0.015
4	A	2	ASN	0	0.008	0.007	4.923	-0.435	-0.404	-0.001	-0.007	-0.023	0.000
5	A	3	ILE	0	0.076	0.024	8.021	-1.962	-1.962	0.000	0.000	0.000	0.000
6	A	4	TYR	0	0.004	-0.030	10.537	-0.432	-0.432	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.813	-0.904	6.428	-31.534	-31.534	0.000	0.000	0.000	0.000
8	A	6	GLN	0	-0.091	-0.053	5.878	1.035	1.035	0.000	0.000	0.000	0.000
9	A	7	LEU	0	0.030	0.019	7.756	0.739	0.739	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.015	-0.010	10.362	2.139	2.139	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.001	0.007	7.055	0.649	0.649	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.043	-0.022	9.139	1.023	1.023	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.798	-0.880	11.863	-15.736	-15.736	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.832	-0.903	11.458	-21.248	-21.248	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.838	0.907	11.336	22.631	22.631	0.000	0.000	0.000	0.000
16	A	14	TYR	0	-0.083	-0.054	13.671	1.100	1.100	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.910	-0.949	16.744	-14.564	-14.564	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-1.022	-0.988	14.304	-19.024	-19.024	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.173	-0.091	16.380	1.631	1.631	0.000	0.000	0.000	0.000
20	A	38	ARG	1	0.992	0.987	20.586	13.654	13.654	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.832	-0.916	16.114	-17.713	-17.713	0.000	0.000	0.000	0.000
22	A	40	GLU	-1	-0.826	-0.910	17.781	-14.613	-14.613	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.031	0.018	20.099	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	42	ASN	0	-0.045	-0.030	17.234	0.564	0.564	0.000	0.000	0.000	0.000
25	A	43	SER	0	-0.024	-0.010	16.488	-1.023	-1.023	0.000	0.000	0.000	0.000
26	A	44	ARG	1	0.856	0.910	17.821	13.077	13.077	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.774	-0.869	21.210	-13.280	-13.280	0.000	0.000	0.000	0.000
28	A	46	THR	0	0.005	0.005	14.897	0.509	0.509	0.000	0.000	0.000	0.000
29	A	47	VAL	0	0.013	0.010	16.150	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	48	ALA	0	0.004	0.011	18.272	0.317	0.317	0.000	0.000	0.000	0.000
31	A	49	VAL	0	0.001	0.012	19.821	0.486	0.486	0.000	0.000	0.000	0.000
32	A	50	TYR	0	0.018	-0.001	12.742	0.670	0.670	0.000	0.000	0.000	0.000
33	A	51	ARG	1	0.827	0.876	18.155	15.299	15.299	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.914	-0.945	20.403	-11.345	-11.345	0.000	0.000	0.000	0.000
35	A	53	TYR	0	-0.078	-0.070	17.326	0.241	0.241	0.000	0.000	0.000	0.000
36	A	54	LYS	1	0.810	0.877	15.938	17.592	17.592	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.020	0.001	20.726	0.191	0.191	0.000	0.000	0.000	0.000
38	A	56	VAL	0	-0.018	-0.007	24.077	0.465	0.465	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.012	-0.021	20.410	0.394	0.394	0.000	0.000	0.000	0.000
40	A	58	GLN	0	-0.077	-0.035	23.532	-0.216	-0.216	0.000	0.000	0.000	0.000
41	A	59	ASN	0	0.076	0.043	25.383	0.432	0.432	0.000	0.000	0.000	0.000
42	A	60	ILE	0	-0.083	-0.031	25.155	0.433	0.433	0.000	0.000	0.000	0.000
43	A	61	ALA	0	-0.049	-0.030	25.868	0.313	0.313	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.805	-0.902	27.956	-10.111	-10.111	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.035	-0.027	30.869	0.339	0.339	0.000	0.000	0.000	0.000
46	A	64	GLN	0	-0.060	-0.039	27.753	0.193	0.193	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.962	-0.958	30.612	-9.499	-9.499	0.000	0.000	0.000	0.000
48	A	66	MET	0	-0.140	-0.060	34.075	0.361	0.361	0.000	0.000	0.000	0.000
49	A	74	PRO	0	-0.007	-0.017	46.539	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.880	-0.956	46.174	-6.497	-6.497	0.000	0.000	0.000	0.000
51	A	76	LEU	0	-0.051	-0.029	43.059	-0.072	-0.072	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.847	-0.905	39.820	-8.062	-8.062	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.839	-0.916	40.542	-7.522	-7.522	0.000	0.000	0.000	0.000
54	A	79	MET	0	-0.050	-0.023	40.258	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	80	ALA	0	0.061	0.037	37.163	-0.173	-0.173	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.836	0.916	36.220	7.331	7.331	0.000	0.000	0.000	0.000
57	A	82	GLU	-1	-0.846	-0.916	36.401	-8.400	-8.400	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.894	-0.952	35.040	-8.569	-8.569	0.000	0.000	0.000	0.000
59	A	84	LEU	0	0.002	0.021	30.526	-0.379	-0.379	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.782	0.884	31.537	8.163	8.163	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.024	-0.028	32.022	-0.302	-0.302	0.000	0.000	0.000	0.000
62	A	87	SER	0	0.012	-0.001	28.914	-0.279	-0.279	0.000	0.000	0.000	0.000
63	A	88	LYS	1	0.878	0.926	27.546	9.957	9.957	0.000	0.000	0.000	0.000
64	A	89	VAL	0	-0.007	0.003	27.324	-0.354	-0.354	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.033	0.027	27.679	-0.237	-0.237	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.820	0.885	21.260	13.528	13.528	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.853	-0.917	23.037	-13.317	-13.317	0.000	0.000	0.000	0.000
68	A	93	GLU	-1	-0.830	-0.909	23.731	-11.517	-11.517	0.000	0.000	0.000	0.000
69	A	94	TYR	0	-0.040	-0.036	21.414	-0.238	-0.238	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.761	-0.815	18.362	-17.236	-17.236	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-1.039	-1.020	18.698	-13.786	-13.786	0.000	0.000	0.000	0.000
72	A	97	LYS	1	0.824	0.912	19.874	11.886	11.886	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.012	-0.007	15.624	-0.782	-0.782	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.892	0.951	14.190	15.192	15.192	0.000	0.000	0.000	0.000
75	A	100	PHE	0	0.054	0.020	13.955	-1.395	-1.395	0.000	0.000	0.000	0.000
76	A	101	LEU	0	-0.033	-0.004	14.972	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.039	-0.026	9.083	0.094	0.094	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.025	0.012	10.814	-1.896	-1.896	0.000	0.000	0.000	0.000
79	A	104	PRO	0	-0.036	-0.013	11.435	0.176	0.176	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.955	0.978	13.204	19.730	19.730	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.775	-0.883	16.671	-13.987	-13.987	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.008	-0.008	18.539	0.143	0.143	0.000	0.000	0.000	0.000
83	A	108	ASN	0	-0.029	-0.022	20.122	0.745	0.745	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.803	-0.899	20.594	-13.872	-13.872	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.951	-0.989	22.338	-13.363	-13.363	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.850	0.930	24.331	12.434	12.434	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.020	-0.023	27.373	0.046	0.046	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.019	-0.006	30.285	-0.187	-0.187	0.000	0.000	0.000	0.000
89	A	114	ILE	0	0.002	0.000	32.669	0.321	0.321	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.022	-0.010	35.305	-0.145	-0.145	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.764	-0.864	37.505	-7.607	-7.607	0.000	0.000	0.000	0.000
92	A	117	ILE	0	0.018	0.019	39.884	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.753	0.835	41.370	7.599	7.599	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.023	0.021	45.396	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.027	-0.016	45.716	0.033	0.033	0.000	0.000	0.000	0.000
96	A	121	ALA	0	-0.014	-0.004	47.820	0.158	0.158	0.000	0.000	0.000	0.000
97	A	122	GLY	0	0.074	0.014	49.824	-0.086	-0.086	0.000	0.000	0.000	0.000
98	A	123	GLY	0	-0.004	0.015	52.585	0.120	0.120	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.847	-0.946	53.408	-5.700	-5.700	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.801	-0.893	52.987	-6.111	-6.111	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.023	0.000	49.347	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.018	0.008	49.055	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.011	-0.015	50.226	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	129	PHE	0	0.011	0.010	43.626	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.021	0.013	45.507	-0.165	-0.165	0.000	0.000	0.000	0.000
106	A	131	GLY	0	0.010	0.002	45.657	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	132	ASP	-1	-0.829	-0.909	46.846	-6.598	-6.598	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.024	-0.020	40.904	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	134	LEU	0	-0.010	0.012	42.043	-0.175	-0.175	0.000	0.000	0.000	0.000
110	A	135	ASN	0	-0.009	-0.011	43.001	-0.059	-0.059	0.000	0.000	0.000	0.000
111	A	136	MET	0	-0.014	0.022	38.729	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	137	TYR	0	-0.030	-0.059	36.563	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	138	GLN	0	-0.021	-0.003	39.073	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	139	LYS	1	0.830	0.903	41.400	7.090	7.090	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.061	-0.031	32.154	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	141	ALA	0	0.015	-0.005	36.420	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	142	GLU	-1	-0.860	-0.917	37.389	-7.510	-7.510	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.058	-0.027	37.607	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	144	GLN	0	-0.017	0.003	31.577	-0.327	-0.327	0.000	0.000	0.000	0.000
120	A	145	GLY	0	-0.032	-0.004	33.834	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	146	TRP	0	-0.036	-0.016	30.355	0.109	0.109	0.000	0.000	0.000	0.000
122	A	147	LYS	1	0.807	0.907	35.929	8.268	8.268	0.000	0.000	0.000	0.000
123	A	148	PHE	0	0.059	0.007	37.643	-0.136	-0.136	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.889	-0.931	40.105	-7.613	-7.613	0.000	0.000	0.000	0.000
125	A	150	VAL	0	0.030	0.001	41.842	-0.120	-0.120	0.000	0.000	0.000	0.000
126	A	151	MET	0	-0.065	-0.011	40.400	0.077	0.077	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.758	-0.891	44.453	-6.320	-6.320	0.000	0.000	0.000	0.000
128	A	153	ALA	0	0.023	0.019	46.276	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.026	0.005	48.755	0.179	0.179	0.000	0.000	0.000	0.000
130	A	155	ALA	0	0.051	0.018	51.452	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	156	ASN	0	-0.014	-0.021	53.806	0.043	0.043	0.000	0.000	0.000	0.000
132	A	157	GLY	0	-0.031	-0.009	56.205	0.093	0.093	0.000	0.000	0.000	0.000
133	A	158	VAL	0	-0.019	-0.020	57.808	0.110	0.110	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.005	0.007	56.200	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	160	GLY	0	0.002	0.017	52.969	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	161	LEU	0	-0.040	-0.015	46.830	0.094	0.094	0.000	0.000	0.000	0.000
137	A	162	LYS	1	0.888	0.934	49.597	5.957	5.957	0.000	0.000	0.000	0.000
138	A	163	GLU	-1	-0.834	-0.904	45.632	-7.063	-7.063	0.000	0.000	0.000	0.000
139	A	164	VAL	0	-0.014	0.001	43.559	0.155	0.155	0.000	0.000	0.000	0.000
140	A	165	VAL	0	0.043	0.024	40.560	-0.147	-0.147	0.000	0.000	0.000	0.000
141	A	166	ALA	0	-0.009	-0.010	40.428	0.183	0.183	0.000	0.000	0.000	0.000
142	A	167	MET	0	-0.005	0.004	36.450	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	168	VAL	0	-0.027	-0.006	34.844	0.187	0.187	0.000	0.000	0.000	0.000
144	A	169	SER	0	0.024	0.002	33.277	-0.199	-0.199	0.000	0.000	0.000	0.000
145	A	170	GLY	0	0.023	0.003	32.038	0.289	0.289	0.000	0.000	0.000	0.000
146	A	171	GLN	0	0.006	0.006	24.375	0.093	0.093	0.000	0.000	0.000	0.000
147	A	172	SER	0	-0.017	-0.008	24.323	-0.125	-0.125	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.042	0.054	26.456	-0.052	-0.052	0.000	0.000	0.000	0.000
149	A	174	TYR	0	0.038	-0.001	24.969	0.378	0.378	0.000	0.000	0.000	0.000
150	A	175	SER	0	-0.060	-0.039	23.617	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.865	0.945	24.879	12.152	12.152	0.000	0.000	0.000	0.000
152	A	177	LEU	0	0.022	0.001	28.375	0.301	0.301	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.814	0.906	21.980	13.885	13.885	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.032	-0.030	23.687	0.225	0.225	0.000	0.000	0.000	0.000
155	A	180	GLU	-1	-0.758	-0.822	30.339	-8.876	-8.876	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.022	0.017	32.240	0.436	0.436	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.057	0.032	34.086	-0.187	-0.187	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.045	-0.010	36.782	0.223	0.223	0.000	0.000	0.000	0.000
159	A	184	HIS	0	0.017	0.017	37.203	0.064	0.064	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.832	0.898	41.415	7.374	7.374	0.000	0.000	0.000	0.000
161	A	186	VAL	0	0.048	0.023	44.434	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	187	GLN	0	-0.048	-0.027	47.137	0.021	0.021	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.799	0.852	49.811	6.251	6.251	0.000	0.000	0.000	0.000
164	A	189	VAL	0	0.008	0.028	52.650	0.039	0.039	0.000	0.000	0.000	0.000
165	A	190	PRO	0	0.011	0.008	56.200	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	191	VAL	0	0.049	0.014	57.032	0.076	0.076	0.000	0.000	0.000	0.000
167	A	192	THR	0	-0.030	-0.021	59.453	0.096	0.096	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.873	-0.903	60.168	-5.078	-5.078	0.000	0.000	0.000	0.000
169	A	194	SER	0	0.028	0.008	62.100	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.076	-0.048	63.979	0.073	0.073	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.018	0.015	60.647	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	197	ARG	1	0.844	0.921	59.212	5.013	5.013	0.000	0.000	0.000	0.000
173	A	198	VAL	0	0.012	-0.001	52.609	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	199	HIS	0	-0.024	-0.016	54.582	0.024	0.024	0.000	0.000	0.000	0.000
175	A	200	THR	0	-0.024	-0.028	48.638	-0.149	-0.149	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.031	-0.012	49.478	0.122	0.122	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.046	-0.019	43.788	-0.165	-0.165	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.024	0.034	44.491	0.160	0.160	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.023	-0.015	40.862	-0.125	-0.125	0.000	0.000	0.000	0.000
180	A	205	VAL	0	-0.008	-0.004	36.552	0.140	0.140	0.000	0.000	0.000	0.000
181	A	206	LEU	0	-0.014	0.000	34.467	-0.125	-0.125	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.015	0.002	31.250	0.180	0.180	0.000	0.000	0.000	0.000
183	A	208	MET	0	-0.009	0.012	31.500	-0.157	-0.157	0.000	0.000	0.000	0.000
184	A	209	PRO	0	0.050	0.022	27.573	0.184	0.184	0.000	0.000	0.000	0.000
185	A	210	GLU	-1	-0.844	-0.911	30.029	-9.131	-9.131	0.000	0.000	0.000	0.000
186	A	211	VAL	0	-0.008	0.000	29.865	-0.337	-0.337	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.825	-0.915	30.803	-9.046	-9.046	0.000	0.000	0.000	0.000
188	A	213	GLU	-1	-0.878	-0.938	32.505	-8.236	-8.236	0.000	0.000	0.000	0.000
189	A	214	VAL	0	-0.018	-0.030	30.219	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.844	-0.896	26.962	-11.569	-11.569	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.019	-0.010	29.461	-0.259	-0.259	0.000	0.000	0.000	0.000
192	A	217	GLU	-1	-0.885	-0.930	32.171	-8.249	-8.249	0.000	0.000	0.000	0.000
193	A	218	ILE	0	-0.052	-0.034	35.072	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	219	ASP	-1	-0.772	-0.874	38.175	-7.317	-7.317	0.000	0.000	0.000	0.000
195	A	220	PRO	0	0.009	-0.013	40.834	0.107	0.107	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.797	0.895	43.149	7.391	7.391	0.000	0.000	0.000	0.000
197	A	222	ASP	-1	-0.875	-0.927	41.041	-7.505	-7.505	0.000	0.000	0.000	0.000
198	A	223	LEU	0	-0.055	-0.031	41.911	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	224	ARG	1	0.824	0.894	45.433	6.213	6.213	0.000	0.000	0.000	0.000
200	A	225	VAL	0	0.000	-0.010	47.164	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.800	-0.855	49.748	-5.828	-5.828	0.000	0.000	0.000	0.000
202	A	227	ILE	0	-0.017	-0.014	52.292	-0.069	-0.069	0.000	0.000	0.000	0.000
203	A	228	TYR	0	-0.023	-0.030	52.905	0.113	0.113	0.000	0.000	0.000	0.000
204	A	229	HIS	0	-0.017	-0.015	56.920	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	230	ALA	0	0.026	0.025	56.937	0.067	0.067	0.000	0.000	0.000	0.000
206	A	240	LYS	1	0.993	0.991	62.335	5.092	5.092	0.000	0.000	0.000	0.000
207	A	241	VAL	0	-0.021	-0.012	57.569	0.031	0.031	0.000	0.000	0.000	0.000
208	A	242	ALA	0	0.003	0.017	57.953	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	243	THR	0	-0.004	-0.035	54.657	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	244	ALA	0	0.040	0.056	53.201	-0.125	-0.125	0.000	0.000	0.000	0.000
211	A	245	VAL	0	-0.029	-0.023	48.884	0.073	0.073	0.000	0.000	0.000	0.000
212	A	246	ARG	1	0.790	0.893	49.275	5.967	5.967	0.000	0.000	0.000	0.000
213	A	247	ILE	0	-0.006	0.001	44.073	0.087	0.087	0.000	0.000	0.000	0.000
214	A	248	ILE	0	-0.014	-0.026	45.712	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	249	HIS	0	0.043	0.004	38.659	0.017	0.017	0.000	0.000	0.000	0.000
216	A	250	LEU	0	-0.028	-0.027	43.169	0.021	0.021	0.000	0.000	0.000	0.000
217	A	251	PRO	0	0.005	0.008	40.205	0.072	0.072	0.000	0.000	0.000	0.000
218	A	252	THR	0	0.030	0.028	38.000	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	253	ASN	0	-0.076	-0.030	41.381	0.173	0.173	0.000	0.000	0.000	0.000
220	A	254	ILE	0	0.008	0.037	38.531	0.108	0.108	0.000	0.000	0.000	0.000
221	A	255	LYS	1	0.843	0.908	42.780	6.461	6.461	0.000	0.000	0.000	0.000
222	A	256	VAL	0	0.002	0.006	42.224	-0.044	-0.044	0.000	0.000	0.000	0.000
223	A	257	GLU	-1	-0.817	-0.890	45.585	-6.105	-6.105	0.000	0.000	0.000	0.000
224	A	258	MET	0	-0.005	0.032	45.564	-0.093	-0.093	0.000	0.000	0.000	0.000
225	A	259	GLN	0	-0.059	-0.069	48.964	0.160	0.160	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.861	-0.926	49.385	-6.404	-6.404	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.828	-0.896	48.105	-6.531	-6.531	0.000	0.000	0.000	0.000
228	A	262	ARG	1	0.917	0.945	51.840	5.680	5.680	0.000	0.000	0.000	0.000
229	A	263	THR	0	-0.020	-0.018	51.709	0.075	0.075	0.000	0.000	0.000	0.000
230	A	264	GLN	0	0.053	0.022	51.810	-0.138	-0.138	0.000	0.000	0.000	0.000
231	A	265	GLN	0	-0.081	-0.035	46.118	0.061	0.061	0.000	0.000	0.000	0.000
232	A	266	LYS	1	0.907	0.942	46.806	6.613	6.613	0.000	0.000	0.000	0.000
233	A	267	ASN	0	0.016	0.004	46.811	-0.230	-0.230	0.000	0.000	0.000	0.000
234	A	268	ARG	1	0.959	0.971	45.273	6.812	6.812	0.000	0.000	0.000	0.000
235	A	269	ASP	-1	-0.815	-0.899	43.085	-7.295	-7.295	0.000	0.000	0.000	0.000
236	A	270	LYS	1	0.831	0.915	42.094	6.648	6.648	0.000	0.000	0.000	0.000
237	A	271	ALA	0	0.023	-0.001	42.237	-0.148	-0.148	0.000	0.000	0.000	0.000
238	A	272	MET	0	-0.012	-0.009	39.991	-0.094	-0.094	0.000	0.000	0.000	0.000
239	A	273	LYS	1	0.785	0.867	34.572	8.847	8.847	0.000	0.000	0.000	0.000
240	A	274	ILE	0	0.024	0.019	37.230	-0.226	-0.226	0.000	0.000	0.000	0.000
241	A	275	ILE	0	-0.037	-0.021	38.409	-0.102	-0.102	0.000	0.000	0.000	0.000
242	A	276	ARG	1	0.811	0.917	34.248	8.580	8.580	0.000	0.000	0.000	0.000
243	A	277	ALA	0	0.043	0.026	33.574	-0.220	-0.220	0.000	0.000	0.000	0.000
244	A	278	ARG	1	0.902	0.922	33.832	7.574	7.574	0.000	0.000	0.000	0.000
245	A	279	VAL	0	-0.057	-0.025	35.314	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	280	ALA	0	0.029	0.013	30.583	-0.125	-0.125	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.822	-0.872	30.829	-9.947	-9.947	0.000	0.000	0.000	0.000
248	A	282	HIS	0	-0.045	-0.025	31.827	0.045	0.045	0.000	0.000	0.000	0.000
249	A	283	PHE	0	-0.015	-0.024	31.390	0.072	0.072	0.000	0.000	0.000	0.000
250	A	284	ALA	0	0.026	0.018	27.278	-0.224	-0.224	0.000	0.000	0.000	0.000
251	A	285	GLN	0	0.038	0.033	27.879	-0.528	-0.528	0.000	0.000	0.000	0.000
252	A	286	ILE	0	0.004	0.002	30.167	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	287	ALA	0	0.004	0.014	26.258	-0.084	-0.084	0.000	0.000	0.000	0.000
254	A	288	GLN	0	-0.095	-0.056	25.421	-0.679	-0.679	0.000	0.000	0.000	0.000
255	A	289	ASP	-1	-0.894	-0.951	26.504	-10.356	-10.356	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.971	-0.984	27.832	-10.388	-10.388	0.000	0.000	0.000	0.000
257	A	291	GLN	0	-0.056	-0.011	21.811	-0.241	-0.241	0.000	0.000	0.000	0.000
258	A	292	ASP	-1	-0.889	-0.941	24.108	-11.804	-11.804	0.000	0.000	0.000	0.000
259	A	293	ALA	0	-0.062	-0.024	26.480	0.073	0.073	0.000	0.000	0.000	0.000
260	A	294	GLU	-1	-0.917	-0.945	21.157	-13.986	-13.986	0.000	0.000	0.000	0.000
261	A	295	ARG	1	0.744	0.842	20.908	13.575	13.575	0.000	0.000	0.000	0.000
262	A	296	LYS	1	0.822	0.910	20.910	11.622	11.622	0.000	0.000	0.000	0.000
263	A	297	SER	0	0.006	0.000	19.008	0.112	0.112	0.000	0.000	0.000	0.000
264	A	298	THR	0	-0.028	-0.027	21.052	-0.271	-0.271	0.000	0.000	0.000	0.000
265	A	299	VAL	0	0.010	0.033	24.020	0.289	0.289	0.000	0.000	0.000	0.000
266	A	300	GLY	0	-0.031	-0.027	26.786	0.295	0.295	0.000	0.000	0.000	0.000
267	A	301	THR	0	-0.010	-0.008	29.120	-0.247	-0.247	0.000	0.000	0.000	0.000
268	A	302	GLY	0	0.075	0.051	29.691	-0.217	-0.217	0.000	0.000	0.000	0.000
269	A	303	ASP	-1	-0.831	-0.903	30.401	-8.437	-8.437	0.000	0.000	0.000	0.000
270	A	304	ARG	1	0.779	0.830	30.618	9.829	9.829	0.000	0.000	0.000	0.000
271	A	305	SER	0	-0.118	-0.074	35.816	0.264	0.264	0.000	0.000	0.000	0.000
272	A	306	GLU	-1	-0.881	-0.928	35.888	-8.013	-8.013	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.867	0.928	37.817	7.489	7.489	0.000	0.000	0.000	0.000
274	A	308	ILE	0	0.016	0.025	34.139	-0.077	-0.077	0.000	0.000	0.000	0.000
275	A	309	ARG	1	0.764	0.847	33.883	8.954	8.954	0.000	0.000	0.000	0.000
276	A	310	THR	0	-0.067	-0.041	38.829	0.308	0.308	0.000	0.000	0.000	0.000
277	A	311	TYR	0	0.030	0.013	39.489	-0.090	-0.090	0.000	0.000	0.000	0.000
278	A	312	ASN	0	-0.045	-0.052	44.318	0.238	0.238	0.000	0.000	0.000	0.000
279	A	313	PHE	0	0.105	0.030	47.397	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	314	PRO	0	-0.038	-0.013	49.901	0.022	0.022	0.000	0.000	0.000	0.000
281	A	315	GLN	0	0.007	0.025	48.016	-0.092	-0.092	0.000	0.000	0.000	0.000
282	A	316	ASN	0	0.019	0.009	46.707	-0.091	-0.091	0.000	0.000	0.000	0.000
283	A	317	ARG	1	0.872	0.923	43.151	7.084	7.084	0.000	0.000	0.000	0.000
284	A	318	VAL	0	0.040	0.030	39.112	0.099	0.099	0.000	0.000	0.000	0.000
285	A	319	THR	0	-0.036	-0.033	38.931	0.017	0.017	0.000	0.000	0.000	0.000
286	A	320	ASP	-1	-0.692	-0.827	33.724	-9.359	-9.359	0.000	0.000	0.000	0.000
287	A	321	HIS	0	-0.042	-0.036	35.493	0.131	0.131	0.000	0.000	0.000	0.000
288	A	322	ARG	1	0.797	0.871	30.955	9.802	9.802	0.000	0.000	0.000	0.000
289	A	323	ILE	0	0.021	0.025	29.044	-0.198	-0.198	0.000	0.000	0.000	0.000
290	A	324	GLY	0	-0.036	-0.001	31.688	0.000	0.000	0.000	0.000	0.000	0.000
291	A	325	LEU	0	0.043	0.046	33.113	0.115	0.115	0.000	0.000	0.000	0.000
292	A	326	THR	0	-0.041	-0.033	35.624	0.274	0.274	0.000	0.000	0.000	0.000
293	A	327	LEU	0	0.062	0.042	36.069	0.001	0.001	0.000	0.000	0.000	0.000
294	A	328	GLN	0	-0.114	-0.061	40.285	0.123	0.123	0.000	0.000	0.000	0.000
295	A	329	LYS	1	0.879	0.907	38.343	8.402	8.402	0.000	0.000	0.000	0.000
296	A	330	LEU	0	-0.012	0.012	43.051	-0.066	-0.066	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.828	-0.912	44.233	-7.038	-7.038	0.000	0.000	0.000	0.000
298	A	332	SER	0	-0.032	-0.021	42.502	-0.070	-0.070	0.000	0.000	0.000	0.000
299	A	333	ILE	0	0.039	0.026	38.967	-0.098	-0.098	0.000	0.000	0.000	0.000
300	A	334	LEU	0	0.011	-0.011	41.197	-0.073	-0.073	0.000	0.000	0.000	0.000
301	A	335	SER	0	-0.102	-0.049	43.574	0.060	0.060	0.000	0.000	0.000	0.000
302	A	336	GLY	0	0.039	-0.004	40.384	0.037	0.037	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.798	0.913	38.508	7.588	7.588	0.000	0.000	0.000	0.000
304	A	338	LEU	0	0.018	-0.008	34.968	0.060	0.060	0.000	0.000	0.000	0.000
305	A	339	ASP	-1	-0.759	-0.879	32.414	-9.871	-9.871	0.000	0.000	0.000	0.000
306	A	340	GLU	-1	-0.791	-0.851	31.840	-8.938	-8.938	0.000	0.000	0.000	0.000
307	A	341	VAL	0	-0.038	-0.033	32.462	-0.158	-0.158	0.000	0.000	0.000	0.000
308	A	342	ILE	0	0.001	-0.002	29.116	-0.196	-0.196	0.000	0.000	0.000	0.000
309	A	343	ASP	-1	-0.869	-0.946	27.758	-11.671	-11.671	0.000	0.000	0.000	0.000
310	A	344	ALA	0	-0.052	-0.017	27.307	-0.392	-0.392	0.000	0.000	0.000	0.000
311	A	345	LEU	0	-0.063	-0.031	27.709	-0.289	-0.289	0.000	0.000	0.000	0.000
312	A	346	ILE	0	0.034	0.014	22.974	-0.399	-0.399	0.000	0.000	0.000	0.000
313	A	347	LEU	0	0.049	0.038	22.809	-0.664	-0.664	0.000	0.000	0.000	0.000
314	A	348	TYR	0	0.011	0.009	23.187	-0.373	-0.373	0.000	0.000	0.000	0.000
315	A	349	ASP	-1	-0.780	-0.876	22.373	-14.326	-14.326	0.000	0.000	0.000	0.000
316	A	350	GLN	0	-0.036	-0.015	18.997	-0.299	-0.299	0.000	0.000	0.000	0.000
317	A	351	THR	0	-0.011	-0.028	18.575	-1.003	-1.003	0.000	0.000	0.000	0.000
318	A	352	GLN	0	-0.006	0.012	19.722	0.033	0.033	0.000	0.000	0.000	0.000
319	A	353	LYS	1	0.877	0.905	16.476	14.627	14.627	0.000	0.000	0.000	0.000
320	A	354	LEU	0	-0.047	-0.016	13.761	-1.177	-1.177	0.000	0.000	0.000	0.000
321	A	355	GLU	-1	-0.971	-0.987	15.150	-15.507	-15.507	0.000	0.000	0.000	0.000
322	A	356	GLU	-1	-0.813	-0.923	16.914	-15.090	-15.090	0.000	0.000	0.000	0.000
323	A	357	LEU	0	-0.078	-0.013	9.285	-0.858	-0.858	0.000	0.000	0.000	0.000
324	A	358	ASN	0	-0.087	-0.030	12.295	-2.716	-2.716	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)