FMO DATABASE

FMODB ID: 9M8L2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4744749.512892
FMO2-HF: Nuclear repulsion	4614206.380421
FMO2-HF: Total energy	-130543.132471
FMO2-MP2: Total energy	-130924.647909

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.
-217.143	-212.05	1.454	-2.706	-3.84	-0.006

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 : 0.986 / q_NPA : 0.990

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	-0.021	-0.001	3.010	-1.250	3.798	1.455	-2.695	-3.807	-0.006
4	A	2	ASN	0	0.016	-0.003	4.717	-0.861	-0.816	-0.001	-0.011	-0.033	0.000
5	A	3	ILE	0	0.064	0.031	8.076	-1.912	-1.912	0.000	0.000	0.000	0.000
6	A	4	TYR	0	0.006	-0.027	10.034	-0.375	-0.375	0.000	0.000	0.000	0.000
7	A	5	ASP	-1	-0.811	-0.894	6.726	-31.339	-31.339	0.000	0.000	0.000	0.000
8	A	6	GLN	0	-0.105	-0.064	5.472	1.317	1.317	0.000	0.000	0.000	0.000
9	A	7	LEU	0	0.019	0.011	8.060	0.978	0.978	0.000	0.000	0.000	0.000
10	A	8	GLN	0	-0.021	-0.011	10.578	2.005	2.005	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.014	0.009	7.438	0.765	0.765	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.050	-0.025	9.521	0.901	0.901	0.000	0.000	0.000	0.000
13	A	11	GLU	-1	-0.793	-0.881	12.282	-15.969	-15.969	0.000	0.000	0.000	0.000
14	A	12	ASP	-1	-0.838	-0.911	11.173	-22.290	-22.290	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.865	0.909	11.327	23.004	23.004	0.000	0.000	0.000	0.000
16	A	14	TYR	0	-0.081	-0.051	14.192	1.305	1.305	0.000	0.000	0.000	0.000
17	A	15	GLU	-1	-0.914	-0.956	17.024	-14.673	-14.673	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-1.014	-0.987	14.062	-20.024	-20.024	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.174	-0.092	15.959	1.725	1.725	0.000	0.000	0.000	0.000
20	A	38	ARG	1	0.989	0.978	19.966	14.015	14.015	0.000	0.000	0.000	0.000
21	A	39	GLU	-1	-0.824	-0.899	15.498	-17.759	-17.759	0.000	0.000	0.000	0.000
22	A	40	GLU	-1	-0.754	-0.852	17.585	-14.655	-14.655	0.000	0.000	0.000	0.000
23	A	41	ALA	0	0.038	0.020	19.769	-0.212	-0.212	0.000	0.000	0.000	0.000
24	A	42	ASN	0	-0.058	-0.027	16.858	0.135	0.135	0.000	0.000	0.000	0.000
25	A	43	SER	0	-0.013	-0.019	15.695	-1.400	-1.400	0.000	0.000	0.000	0.000
26	A	44	ARG	1	0.816	0.892	17.029	13.209	13.209	0.000	0.000	0.000	0.000
27	A	45	GLU	-1	-0.784	-0.874	20.512	-13.564	-13.564	0.000	0.000	0.000	0.000
28	A	46	THR	0	-0.007	0.002	14.287	0.596	0.596	0.000	0.000	0.000	0.000
29	A	47	VAL	0	0.025	0.015	16.126	-0.113	-0.113	0.000	0.000	0.000	0.000
30	A	48	ALA	0	-0.021	0.003	18.419	0.441	0.441	0.000	0.000	0.000	0.000
31	A	49	VAL	0	-0.004	0.001	19.872	0.386	0.386	0.000	0.000	0.000	0.000
32	A	50	TYR	0	0.011	-0.010	13.011	0.680	0.680	0.000	0.000	0.000	0.000
33	A	51	ARG	1	0.823	0.892	18.574	15.693	15.693	0.000	0.000	0.000	0.000
34	A	52	GLU	-1	-0.909	-0.940	20.815	-11.441	-11.441	0.000	0.000	0.000	0.000
35	A	53	TYR	0	-0.066	-0.063	17.813	0.256	0.256	0.000	0.000	0.000	0.000
36	A	54	LYS	1	0.815	0.885	16.040	18.112	18.112	0.000	0.000	0.000	0.000
37	A	55	GLN	0	-0.016	0.000	20.963	0.212	0.212	0.000	0.000	0.000	0.000
38	A	56	VAL	0	-0.010	-0.008	24.557	0.471	0.471	0.000	0.000	0.000	0.000
39	A	57	VAL	0	-0.025	-0.026	20.621	0.347	0.347	0.000	0.000	0.000	0.000
40	A	58	GLN	0	-0.079	-0.041	23.777	-0.181	-0.181	0.000	0.000	0.000	0.000
41	A	59	ASN	0	0.049	0.029	25.651	0.389	0.389	0.000	0.000	0.000	0.000
42	A	60	ILE	0	-0.070	-0.031	25.325	0.409	0.409	0.000	0.000	0.000	0.000
43	A	61	ALA	0	-0.048	-0.021	26.120	0.252	0.252	0.000	0.000	0.000	0.000
44	A	62	ASP	-1	-0.792	-0.897	28.149	-10.109	-10.109	0.000	0.000	0.000	0.000
45	A	63	ALA	0	-0.020	-0.019	31.160	0.335	0.335	0.000	0.000	0.000	0.000
46	A	64	GLN	0	-0.046	-0.025	27.743	0.182	0.182	0.000	0.000	0.000	0.000
47	A	65	GLU	-1	-0.995	-0.976	30.624	-9.620	-9.620	0.000	0.000	0.000	0.000
48	A	66	MET	0	-0.125	-0.075	34.254	0.319	0.319	0.000	0.000	0.000	0.000
49	A	74	PRO	0	0.017	0.007	46.929	0.016	0.016	0.000	0.000	0.000	0.000
50	A	75	GLU	-1	-0.904	-0.979	45.601	-6.598	-6.598	0.000	0.000	0.000	0.000
51	A	76	LEU	0	-0.030	-0.019	42.959	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	77	GLU	-1	-0.793	-0.858	39.995	-8.114	-8.114	0.000	0.000	0.000	0.000
53	A	78	GLU	-1	-0.848	-0.919	40.423	-7.626	-7.626	0.000	0.000	0.000	0.000
54	A	79	MET	0	-0.056	-0.024	40.373	-0.066	-0.066	0.000	0.000	0.000	0.000
55	A	80	ALA	0	0.070	0.045	37.173	-0.189	-0.189	0.000	0.000	0.000	0.000
56	A	81	LYS	1	0.804	0.886	36.193	7.441	7.441	0.000	0.000	0.000	0.000
57	A	82	GLU	-1	-0.855	-0.910	36.402	-8.462	-8.462	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.913	-0.958	34.975	-8.652	-8.652	0.000	0.000	0.000	0.000
59	A	84	LEU	0	-0.004	0.019	30.464	-0.391	-0.391	0.000	0.000	0.000	0.000
60	A	85	LYS	1	0.770	0.866	31.506	8.206	8.206	0.000	0.000	0.000	0.000
61	A	86	ASN	0	-0.018	-0.021	32.073	-0.316	-0.316	0.000	0.000	0.000	0.000
62	A	87	SER	0	0.017	0.000	29.002	-0.279	-0.279	0.000	0.000	0.000	0.000
63	A	88	LYS	1	0.879	0.940	27.535	10.109	10.109	0.000	0.000	0.000	0.000
64	A	89	VAL	0	-0.014	-0.002	27.289	-0.353	-0.353	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.026	0.018	27.756	-0.299	-0.299	0.000	0.000	0.000	0.000
66	A	91	LYS	1	0.817	0.881	21.235	13.835	13.835	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.855	-0.929	22.984	-13.556	-13.556	0.000	0.000	0.000	0.000
68	A	93	GLU	-1	-0.886	-0.928	23.484	-11.719	-11.719	0.000	0.000	0.000	0.000
69	A	94	TYR	0	0.015	-0.011	21.547	-0.155	-0.155	0.000	0.000	0.000	0.000
70	A	95	GLU	-1	-0.745	-0.807	18.176	-17.503	-17.503	0.000	0.000	0.000	0.000
71	A	96	GLU	-1	-0.910	-0.937	18.585	-14.681	-14.681	0.000	0.000	0.000	0.000
72	A	97	LYS	1	0.788	0.897	19.968	12.226	12.226	0.000	0.000	0.000	0.000
73	A	98	LEU	0	-0.018	-0.016	15.688	-0.900	-0.900	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.807	0.886	14.419	14.822	14.822	0.000	0.000	0.000	0.000
75	A	100	PHE	0	0.034	0.020	14.333	-1.109	-1.109	0.000	0.000	0.000	0.000
76	A	101	LEU	0	-0.043	-0.011	14.934	-0.239	-0.239	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.027	-0.020	8.469	-0.146	-0.146	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.019	0.015	10.419	-1.918	-1.918	0.000	0.000	0.000	0.000
79	A	104	PRO	0	-0.049	-0.023	11.309	0.116	0.116	0.000	0.000	0.000	0.000
80	A	105	LYS	1	0.916	0.956	13.004	20.322	20.322	0.000	0.000	0.000	0.000
81	A	106	ASP	-1	-0.753	-0.864	16.380	-14.208	-14.208	0.000	0.000	0.000	0.000
82	A	107	PRO	0	-0.033	-0.016	18.247	0.081	0.081	0.000	0.000	0.000	0.000
83	A	108	ASN	0	-0.036	-0.033	19.884	0.913	0.913	0.000	0.000	0.000	0.000
84	A	109	ASP	-1	-0.812	-0.906	20.109	-14.105	-14.105	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.920	-0.977	21.432	-13.791	-13.791	0.000	0.000	0.000	0.000
86	A	111	LYS	1	0.834	0.925	23.616	12.682	12.682	0.000	0.000	0.000	0.000
87	A	112	ASN	0	-0.006	-0.016	26.825	0.017	0.017	0.000	0.000	0.000	0.000
88	A	113	ILE	0	-0.031	-0.010	29.847	-0.218	-0.218	0.000	0.000	0.000	0.000
89	A	114	ILE	0	0.008	0.008	32.204	0.334	0.334	0.000	0.000	0.000	0.000
90	A	115	LEU	0	-0.001	0.000	34.653	-0.191	-0.191	0.000	0.000	0.000	0.000
91	A	116	GLU	-1	-0.775	-0.864	37.090	-7.624	-7.624	0.000	0.000	0.000	0.000
92	A	117	ILE	0	0.012	0.014	39.474	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	118	ARG	1	0.750	0.824	41.343	7.585	7.585	0.000	0.000	0.000	0.000
94	A	119	GLY	0	0.029	0.027	45.054	-0.086	-0.086	0.000	0.000	0.000	0.000
95	A	120	ALA	0	-0.027	-0.019	46.002	0.032	0.032	0.000	0.000	0.000	0.000
96	A	121	ALA	0	-0.012	-0.006	47.977	0.157	0.157	0.000	0.000	0.000	0.000
97	A	122	GLY	0	0.060	0.007	49.523	-0.091	-0.091	0.000	0.000	0.000	0.000
98	A	123	GLY	0	0.008	0.027	52.249	0.120	0.120	0.000	0.000	0.000	0.000
99	A	124	ASP	-1	-0.823	-0.921	52.973	-5.761	-5.761	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.785	-0.880	52.644	-6.107	-6.107	0.000	0.000	0.000	0.000
101	A	126	ALA	0	-0.026	-0.005	48.827	-0.126	-0.126	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.020	0.014	48.570	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.014	-0.012	50.068	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	129	PHE	0	-0.017	-0.002	43.272	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	130	ALA	0	0.024	0.010	45.253	-0.166	-0.166	0.000	0.000	0.000	0.000
106	A	131	GLY	0	0.008	0.005	45.472	-0.114	-0.114	0.000	0.000	0.000	0.000
107	A	132	ASP	-1	-0.826	-0.911	46.353	-6.633	-6.633	0.000	0.000	0.000	0.000
108	A	133	LEU	0	-0.012	-0.008	40.576	-0.120	-0.120	0.000	0.000	0.000	0.000
109	A	134	LEU	0	-0.014	0.006	41.798	-0.174	-0.174	0.000	0.000	0.000	0.000
110	A	135	ASN	0	-0.009	-0.004	42.820	-0.050	-0.050	0.000	0.000	0.000	0.000
111	A	136	MET	0	-0.027	0.014	38.284	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	137	TYR	0	-0.026	-0.059	36.080	-0.094	-0.094	0.000	0.000	0.000	0.000
113	A	138	GLN	0	-0.034	-0.012	38.605	-0.069	-0.069	0.000	0.000	0.000	0.000
114	A	139	LYS	1	0.816	0.897	40.586	7.103	7.103	0.000	0.000	0.000	0.000
115	A	140	TYR	0	-0.052	-0.044	31.536	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	141	ALA	0	0.003	0.000	35.881	-0.189	-0.189	0.000	0.000	0.000	0.000
117	A	142	GLU	-1	-0.837	-0.912	36.874	-7.468	-7.468	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.084	-0.047	37.526	0.002	0.002	0.000	0.000	0.000	0.000
119	A	144	GLN	0	0.000	0.011	30.888	-0.302	-0.302	0.000	0.000	0.000	0.000
120	A	145	GLY	0	-0.028	0.005	33.418	-0.220	-0.220	0.000	0.000	0.000	0.000
121	A	146	TRP	0	-0.027	-0.015	29.983	0.075	0.075	0.000	0.000	0.000	0.000
122	A	147	LYS	1	0.811	0.900	35.254	8.355	8.355	0.000	0.000	0.000	0.000
123	A	148	PHE	0	0.055	0.007	36.980	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.873	-0.927	39.559	-7.652	-7.652	0.000	0.000	0.000	0.000
125	A	150	VAL	0	0.015	0.001	41.359	-0.119	-0.119	0.000	0.000	0.000	0.000
126	A	151	MET	0	-0.059	-0.006	39.926	0.043	0.043	0.000	0.000	0.000	0.000
127	A	152	GLU	-1	-0.705	-0.874	43.897	-6.355	-6.355	0.000	0.000	0.000	0.000
128	A	153	ALA	0	-0.005	0.000	46.131	-0.132	-0.132	0.000	0.000	0.000	0.000
129	A	154	SER	0	-0.035	-0.006	48.673	0.173	0.173	0.000	0.000	0.000	0.000
130	A	155	ALA	0	0.062	0.017	51.264	-0.043	-0.043	0.000	0.000	0.000	0.000
131	A	156	ASN	0	-0.043	-0.039	53.496	0.037	0.037	0.000	0.000	0.000	0.000
132	A	157	GLY	0	-0.016	0.003	55.780	0.097	0.097	0.000	0.000	0.000	0.000
133	A	158	VAL	0	-0.053	-0.039	57.732	0.105	0.105	0.000	0.000	0.000	0.000
134	A	159	GLY	0	0.015	0.004	56.152	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	160	GLY	0	0.016	0.018	52.577	-0.091	-0.091	0.000	0.000	0.000	0.000
136	A	161	LEU	0	-0.053	-0.027	46.637	0.095	0.095	0.000	0.000	0.000	0.000
137	A	162	LYS	1	0.886	0.943	49.463	5.988	5.988	0.000	0.000	0.000	0.000
138	A	163	GLU	-1	-0.822	-0.892	45.618	-7.049	-7.049	0.000	0.000	0.000	0.000
139	A	164	VAL	0	-0.015	-0.001	43.251	0.167	0.167	0.000	0.000	0.000	0.000
140	A	165	VAL	0	0.036	0.024	40.415	-0.157	-0.157	0.000	0.000	0.000	0.000
141	A	166	ALA	0	-0.002	-0.005	40.066	0.192	0.192	0.000	0.000	0.000	0.000
142	A	167	MET	0	0.001	0.004	36.012	-0.170	-0.170	0.000	0.000	0.000	0.000
143	A	168	VAL	0	-0.017	-0.002	34.475	0.209	0.209	0.000	0.000	0.000	0.000
144	A	169	SER	0	0.014	-0.004	32.743	-0.274	-0.274	0.000	0.000	0.000	0.000
145	A	170	GLY	0	0.022	0.003	31.455	0.316	0.316	0.000	0.000	0.000	0.000
146	A	171	GLN	0	0.003	0.002	23.500	0.147	0.147	0.000	0.000	0.000	0.000
147	A	172	SER	0	-0.003	0.006	23.744	-0.191	-0.191	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.022	0.048	25.820	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	174	TYR	0	0.034	0.002	24.551	0.350	0.350	0.000	0.000	0.000	0.000
150	A	175	SER	0	-0.048	-0.029	23.148	0.027	0.027	0.000	0.000	0.000	0.000
151	A	176	LYS	1	0.846	0.931	24.387	12.250	12.250	0.000	0.000	0.000	0.000
152	A	177	LEU	0	0.042	0.003	28.099	0.252	0.252	0.000	0.000	0.000	0.000
153	A	178	LYS	1	0.832	0.913	21.742	13.943	13.943	0.000	0.000	0.000	0.000
154	A	179	TYR	0	-0.046	-0.040	23.079	0.266	0.266	0.000	0.000	0.000	0.000
155	A	180	GLU	-1	-0.745	-0.821	29.764	-8.921	-8.921	0.000	0.000	0.000	0.000
156	A	181	SER	0	0.012	0.012	31.803	0.479	0.479	0.000	0.000	0.000	0.000
157	A	182	GLY	0	0.038	0.025	33.539	-0.209	-0.209	0.000	0.000	0.000	0.000
158	A	183	ALA	0	-0.025	-0.006	36.332	0.221	0.221	0.000	0.000	0.000	0.000
159	A	184	HIS	0	-0.004	0.003	36.840	0.039	0.039	0.000	0.000	0.000	0.000
160	A	185	ARG	1	0.853	0.919	41.112	7.394	7.394	0.000	0.000	0.000	0.000
161	A	186	VAL	0	0.027	0.017	44.091	-0.082	-0.082	0.000	0.000	0.000	0.000
162	A	187	GLN	0	-0.051	-0.041	46.799	0.010	0.010	0.000	0.000	0.000	0.000
163	A	188	ARG	1	0.794	0.851	49.539	6.256	6.256	0.000	0.000	0.000	0.000
164	A	189	VAL	0	-0.004	0.013	52.541	0.047	0.047	0.000	0.000	0.000	0.000
165	A	190	PRO	0	0.005	0.009	56.120	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	191	VAL	0	0.029	0.007	56.476	0.087	0.087	0.000	0.000	0.000	0.000
167	A	192	THR	0	-0.027	-0.014	59.037	0.096	0.096	0.000	0.000	0.000	0.000
168	A	193	GLU	-1	-0.830	-0.880	60.130	-5.057	-5.057	0.000	0.000	0.000	0.000
169	A	194	SER	0	-0.016	-0.019	62.114	0.013	0.013	0.000	0.000	0.000	0.000
170	A	195	GLN	0	-0.079	-0.052	63.712	0.072	0.072	0.000	0.000	0.000	0.000
171	A	196	GLY	0	0.025	0.016	60.580	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	197	ARG	1	0.863	0.921	59.026	5.020	5.020	0.000	0.000	0.000	0.000
173	A	198	VAL	0	0.017	0.003	52.465	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	199	HIS	0	0.000	0.010	54.363	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	200	THR	0	-0.041	-0.029	48.673	-0.161	-0.161	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.008	0.002	49.448	0.122	0.122	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.046	-0.031	43.729	-0.152	-0.152	0.000	0.000	0.000	0.000
178	A	203	ALA	0	0.027	0.040	43.912	0.136	0.136	0.000	0.000	0.000	0.000
179	A	204	THR	0	-0.041	-0.030	40.905	-0.117	-0.117	0.000	0.000	0.000	0.000
180	A	205	VAL	0	0.010	0.005	36.285	0.168	0.168	0.000	0.000	0.000	0.000
181	A	206	LEU	0	-0.025	-0.004	34.542	-0.135	-0.135	0.000	0.000	0.000	0.000
182	A	207	VAL	0	0.006	0.005	31.019	0.163	0.163	0.000	0.000	0.000	0.000
183	A	208	MET	0	-0.022	0.002	31.212	-0.153	-0.153	0.000	0.000	0.000	0.000
184	A	209	PRO	0	0.064	0.026	27.301	0.139	0.139	0.000	0.000	0.000	0.000
185	A	210	GLU	-1	-0.859	-0.914	29.618	-9.163	-9.163	0.000	0.000	0.000	0.000
186	A	211	VAL	0	0.015	0.004	29.386	-0.371	-0.371	0.000	0.000	0.000	0.000
187	A	212	GLU	-1	-0.815	-0.898	30.622	-9.044	-9.044	0.000	0.000	0.000	0.000
188	A	213	GLU	-1	-0.854	-0.924	32.420	-8.287	-8.287	0.000	0.000	0.000	0.000
189	A	214	VAL	0	-0.028	-0.022	29.534	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	215	GLU	-1	-0.846	-0.900	26.557	-11.720	-11.720	0.000	0.000	0.000	0.000
191	A	216	TYR	0	-0.015	-0.012	29.162	-0.251	-0.251	0.000	0.000	0.000	0.000
192	A	217	GLU	-1	-0.870	-0.925	31.905	-8.211	-8.211	0.000	0.000	0.000	0.000
193	A	218	ILE	0	-0.064	-0.041	34.863	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	219	ASP	-1	-0.774	-0.854	37.957	-7.283	-7.283	0.000	0.000	0.000	0.000
195	A	220	PRO	0	0.004	-0.025	40.584	0.111	0.111	0.000	0.000	0.000	0.000
196	A	221	LYS	1	0.783	0.870	42.968	7.426	7.426	0.000	0.000	0.000	0.000
197	A	222	ASP	-1	-0.873	-0.923	41.036	-7.536	-7.536	0.000	0.000	0.000	0.000
198	A	223	LEU	0	-0.039	-0.019	41.586	-0.036	-0.036	0.000	0.000	0.000	0.000
199	A	224	ARG	1	0.832	0.894	45.018	6.247	6.247	0.000	0.000	0.000	0.000
200	A	225	VAL	0	0.001	-0.011	47.165	-0.074	-0.074	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.840	-0.863	49.743	-5.860	-5.860	0.000	0.000	0.000	0.000
202	A	227	ILE	0	0.008	-0.003	52.189	-0.083	-0.083	0.000	0.000	0.000	0.000
203	A	228	TYR	0	-0.043	-0.034	52.819	0.115	0.115	0.000	0.000	0.000	0.000
204	A	229	HIS	0	-0.028	-0.017	57.045	-0.074	-0.074	0.000	0.000	0.000	0.000
205	A	230	ALA	0	0.025	0.024	56.652	0.068	0.068	0.000	0.000	0.000	0.000
206	A	240	LYS	1	0.996	0.994	62.133	5.079	5.079	0.000	0.000	0.000	0.000
207	A	241	VAL	0	-0.010	-0.016	57.583	0.020	0.020	0.000	0.000	0.000	0.000
208	A	242	ALA	0	0.006	0.018	57.659	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	243	THR	0	0.009	-0.017	54.639	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	244	ALA	0	0.034	0.052	53.152	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	245	VAL	0	-0.023	-0.020	48.746	0.069	0.069	0.000	0.000	0.000	0.000
212	A	246	ARG	1	0.772	0.871	49.162	6.012	6.012	0.000	0.000	0.000	0.000
213	A	247	ILE	0	0.010	0.004	43.763	0.072	0.072	0.000	0.000	0.000	0.000
214	A	248	ILE	0	-0.007	-0.019	45.334	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	249	HIS	0	0.051	0.019	38.486	0.015	0.015	0.000	0.000	0.000	0.000
216	A	250	LEU	0	-0.021	-0.018	42.807	0.014	0.014	0.000	0.000	0.000	0.000
217	A	251	PRO	0	0.003	0.005	39.966	0.079	0.079	0.000	0.000	0.000	0.000
218	A	252	THR	0	0.023	0.025	37.920	-0.039	-0.039	0.000	0.000	0.000	0.000
219	A	253	ASN	0	-0.067	-0.029	41.385	0.152	0.152	0.000	0.000	0.000	0.000
220	A	254	ILE	0	0.018	0.029	38.483	0.144	0.144	0.000	0.000	0.000	0.000
221	A	255	LYS	1	0.837	0.908	42.661	6.415	6.415	0.000	0.000	0.000	0.000
222	A	256	VAL	0	0.015	0.011	42.053	-0.099	-0.099	0.000	0.000	0.000	0.000
223	A	257	GLU	-1	-0.800	-0.877	45.407	-6.140	-6.140	0.000	0.000	0.000	0.000
224	A	258	MET	0	0.004	0.026	45.153	-0.113	-0.113	0.000	0.000	0.000	0.000
225	A	259	GLN	0	-0.060	-0.062	48.912	0.144	0.144	0.000	0.000	0.000	0.000
226	A	260	GLU	-1	-0.843	-0.916	49.243	-6.395	-6.395	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.829	-0.893	47.882	-6.559	-6.559	0.000	0.000	0.000	0.000
228	A	262	ARG	1	0.907	0.936	51.741	5.707	5.707	0.000	0.000	0.000	0.000
229	A	263	THR	0	-0.021	-0.023	51.493	0.078	0.078	0.000	0.000	0.000	0.000
230	A	264	GLN	0	0.017	0.010	51.505	-0.154	-0.154	0.000	0.000	0.000	0.000
231	A	265	GLN	0	-0.076	-0.044	45.912	0.069	0.069	0.000	0.000	0.000	0.000
232	A	266	LYS	1	0.889	0.936	46.035	6.665	6.665	0.000	0.000	0.000	0.000
233	A	267	ASN	0	0.034	0.010	46.635	-0.197	-0.197	0.000	0.000	0.000	0.000
234	A	268	ARG	1	0.949	0.972	44.958	6.820	6.820	0.000	0.000	0.000	0.000
235	A	269	ASP	-1	-0.795	-0.891	42.665	-7.301	-7.301	0.000	0.000	0.000	0.000
236	A	270	LYS	1	0.795	0.913	41.709	6.629	6.629	0.000	0.000	0.000	0.000
237	A	271	ALA	0	0.025	0.003	41.660	-0.164	-0.164	0.000	0.000	0.000	0.000
238	A	272	MET	0	-0.017	0.000	39.656	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	273	LYS	1	0.799	0.873	34.085	8.933	8.933	0.000	0.000	0.000	0.000
240	A	274	ILE	0	0.018	0.013	36.982	-0.200	-0.200	0.000	0.000	0.000	0.000
241	A	275	ILE	0	-0.057	-0.035	38.241	-0.101	-0.101	0.000	0.000	0.000	0.000
242	A	276	ARG	1	0.815	0.898	33.713	8.701	8.701	0.000	0.000	0.000	0.000
243	A	277	ALA	0	0.019	0.022	33.456	-0.233	-0.233	0.000	0.000	0.000	0.000
244	A	278	ARG	1	0.862	0.889	33.773	7.547	7.547	0.000	0.000	0.000	0.000
245	A	279	VAL	0	-0.052	-0.022	35.305	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	280	ALA	0	0.032	0.013	30.525	-0.122	-0.122	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.810	-0.877	30.690	-10.068	-10.068	0.000	0.000	0.000	0.000
248	A	282	HIS	0	-0.033	-0.011	31.487	0.024	0.024	0.000	0.000	0.000	0.000
249	A	283	PHE	0	-0.014	-0.025	31.303	0.061	0.061	0.000	0.000	0.000	0.000
250	A	284	ALA	0	0.020	0.016	27.159	-0.250	-0.250	0.000	0.000	0.000	0.000
251	A	285	GLN	0	-0.042	-0.017	27.771	-0.444	-0.444	0.000	0.000	0.000	0.000
252	A	286	ILE	0	-0.007	-0.008	29.917	-0.054	-0.054	0.000	0.000	0.000	0.000
253	A	287	ALA	0	0.024	0.023	26.158	-0.109	-0.109	0.000	0.000	0.000	0.000
254	A	288	GLN	0	-0.101	-0.056	25.423	-0.734	-0.734	0.000	0.000	0.000	0.000
255	A	289	ASP	-1	-0.836	-0.918	26.500	-10.412	-10.412	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.968	-0.984	28.346	-10.181	-10.181	0.000	0.000	0.000	0.000
257	A	291	GLN	0	-0.059	-0.007	22.120	-0.264	-0.264	0.000	0.000	0.000	0.000
258	A	292	ASP	-1	-0.857	-0.917	24.392	-11.861	-11.861	0.000	0.000	0.000	0.000
259	A	293	ALA	0	-0.073	-0.038	26.754	0.126	0.126	0.000	0.000	0.000	0.000
260	A	294	GLU	-1	-0.914	-0.942	21.459	-13.936	-13.936	0.000	0.000	0.000	0.000
261	A	295	ARG	1	0.728	0.825	21.137	13.593	13.593	0.000	0.000	0.000	0.000
262	A	296	LYS	1	0.816	0.894	21.048	11.462	11.462	0.000	0.000	0.000	0.000
263	A	297	SER	0	-0.001	0.006	19.034	0.210	0.210	0.000	0.000	0.000	0.000
264	A	298	THR	0	-0.040	-0.022	21.113	-0.326	-0.326	0.000	0.000	0.000	0.000
265	A	299	VAL	0	0.012	0.022	23.883	0.249	0.249	0.000	0.000	0.000	0.000
266	A	300	GLY	0	-0.013	-0.020	26.711	0.340	0.340	0.000	0.000	0.000	0.000
267	A	301	THR	0	-0.021	-0.021	29.014	-0.284	-0.284	0.000	0.000	0.000	0.000
268	A	302	GLY	0	0.065	0.055	29.634	-0.081	-0.081	0.000	0.000	0.000	0.000
269	A	303	ASP	-1	-0.827	-0.905	30.250	-8.411	-8.411	0.000	0.000	0.000	0.000
270	A	304	ARG	1	0.813	0.857	30.778	9.758	9.758	0.000	0.000	0.000	0.000
271	A	305	SER	0	-0.130	-0.076	35.699	0.266	0.266	0.000	0.000	0.000	0.000
272	A	306	GLU	-1	-0.848	-0.921	36.236	-7.895	-7.895	0.000	0.000	0.000	0.000
273	A	307	ARG	1	0.843	0.923	37.777	7.538	7.538	0.000	0.000	0.000	0.000
274	A	308	ILE	0	0.004	0.012	33.791	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	309	ARG	1	0.761	0.843	33.620	8.985	8.985	0.000	0.000	0.000	0.000
276	A	310	THR	0	-0.055	-0.038	38.399	0.311	0.311	0.000	0.000	0.000	0.000
277	A	311	TYR	0	0.019	0.006	39.068	-0.117	-0.117	0.000	0.000	0.000	0.000
278	A	312	ASN	0	-0.028	-0.040	43.999	0.247	0.247	0.000	0.000	0.000	0.000
279	A	313	PHE	0	0.098	0.037	47.094	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	314	PRO	0	-0.046	-0.025	49.469	0.028	0.028	0.000	0.000	0.000	0.000
281	A	315	GLN	0	0.008	0.029	47.717	-0.074	-0.074	0.000	0.000	0.000	0.000
282	A	316	ASN	0	0.013	0.002	46.174	-0.085	-0.085	0.000	0.000	0.000	0.000
283	A	317	ARG	1	0.868	0.931	42.869	7.120	7.120	0.000	0.000	0.000	0.000
284	A	318	VAL	0	0.042	0.031	38.793	0.098	0.098	0.000	0.000	0.000	0.000
285	A	319	THR	0	-0.035	-0.022	38.681	0.057	0.057	0.000	0.000	0.000	0.000
286	A	320	ASP	-1	-0.701	-0.820	33.310	-9.399	-9.399	0.000	0.000	0.000	0.000
287	A	321	HIS	0	-0.014	-0.013	34.831	0.066	0.066	0.000	0.000	0.000	0.000
288	A	322	ARG	1	0.788	0.873	30.713	9.913	9.913	0.000	0.000	0.000	0.000
289	A	323	ILE	0	0.018	0.024	28.786	-0.211	-0.211	0.000	0.000	0.000	0.000
290	A	324	GLY	0	-0.023	0.002	31.418	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	325	LEU	0	0.030	0.038	32.707	0.220	0.220	0.000	0.000	0.000	0.000
292	A	326	THR	0	-0.048	-0.054	35.124	0.279	0.279	0.000	0.000	0.000	0.000
293	A	327	LEU	0	0.058	0.034	35.710	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	328	GLN	0	-0.105	-0.055	40.003	0.111	0.111	0.000	0.000	0.000	0.000
295	A	329	LYS	1	0.853	0.896	38.274	8.438	8.438	0.000	0.000	0.000	0.000
296	A	330	LEU	0	-0.004	0.014	42.564	-0.085	-0.085	0.000	0.000	0.000	0.000
297	A	331	ASP	-1	-0.815	-0.906	43.917	-7.106	-7.106	0.000	0.000	0.000	0.000
298	A	332	SER	0	-0.033	-0.011	41.922	-0.090	-0.090	0.000	0.000	0.000	0.000
299	A	333	ILE	0	0.047	0.028	38.455	-0.066	-0.066	0.000	0.000	0.000	0.000
300	A	334	LEU	0	0.026	-0.007	40.595	-0.079	-0.079	0.000	0.000	0.000	0.000
301	A	335	SER	0	-0.113	-0.065	42.989	0.049	0.049	0.000	0.000	0.000	0.000
302	A	336	GLY	0	0.066	0.012	39.850	0.026	0.026	0.000	0.000	0.000	0.000
303	A	337	LYS	1	0.780	0.908	37.904	7.575	7.575	0.000	0.000	0.000	0.000
304	A	338	LEU	0	0.016	-0.007	34.436	0.002	0.002	0.000	0.000	0.000	0.000
305	A	339	ASP	-1	-0.743	-0.855	31.729	-10.011	-10.011	0.000	0.000	0.000	0.000
306	A	340	GLU	-1	-0.802	-0.869	31.502	-8.953	-8.953	0.000	0.000	0.000	0.000
307	A	341	VAL	0	-0.053	-0.034	32.638	-0.069	-0.069	0.000	0.000	0.000	0.000
308	A	342	ILE	0	0.012	0.004	28.804	-0.227	-0.227	0.000	0.000	0.000	0.000
309	A	343	ASP	-1	-0.830	-0.928	27.102	-11.932	-11.932	0.000	0.000	0.000	0.000
310	A	344	ALA	0	-0.049	-0.010	26.757	-0.404	-0.404	0.000	0.000	0.000	0.000
311	A	345	LEU	0	-0.069	-0.038	27.521	-0.233	-0.233	0.000	0.000	0.000	0.000
312	A	346	ILE	0	0.013	0.015	22.500	-0.394	-0.394	0.000	0.000	0.000	0.000
313	A	347	LEU	0	0.028	0.024	22.770	-0.632	-0.632	0.000	0.000	0.000	0.000
314	A	348	TYR	0	-0.007	0.009	22.939	-0.377	-0.377	0.000	0.000	0.000	0.000
315	A	349	ASP	-1	-0.758	-0.871	22.133	-14.502	-14.502	0.000	0.000	0.000	0.000
316	A	350	GLN	0	-0.032	-0.019	18.765	-0.439	-0.439	0.000	0.000	0.000	0.000
317	A	351	THR	0	0.003	-0.020	18.213	-0.990	-0.990	0.000	0.000	0.000	0.000
318	A	352	GLN	0	-0.004	0.009	19.272	-0.092	-0.092	0.000	0.000	0.000	0.000
319	A	353	LYS	1	0.860	0.905	16.375	14.651	14.651	0.000	0.000	0.000	0.000
320	A	354	LEU	0	-0.028	0.003	13.327	-1.292	-1.292	0.000	0.000	0.000	0.000
321	A	355	GLU	-1	-0.955	-0.985	14.992	-15.573	-15.573	0.000	0.000	0.000	0.000
322	A	356	GLU	-1	-0.817	-0.916	16.885	-15.009	-15.009	0.000	0.000	0.000	0.000
323	A	357	LEU	0	-0.052	-0.009	9.731	-0.655	-0.655	0.000	0.000	0.000	0.000
324	A	358	ASN	0	-0.120	-0.046	11.965	-2.713	-2.713	0.000	0.000	0.000	0.000

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