FMO DATABASE

FMODB ID: 391JL

Calculation Name: 2HRZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HRZ

Chain ID: A

ChEMBL ID:

UniProt ID: A9CHF5

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5108579.927964
FMO2-HF: Nuclear repulsion	4978688.992989
FMO2-HF: Total energy	-129890.934975
FMO2-MP2: Total energy	-130272.003295

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:-5:HIS)

Summations of interaction energy for fragment #1(A:-5: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.
-131.212	-117.205	4.073	-9.131	-8.95	-0.098

Interaction energy analysis for fragmet #1(A:-5:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.880 / q_NPA : 0.945

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	-3	HIS	0	-0.019	-0.004	3.097	0.485	4.381	0.055	-1.804	-2.147	0.001
4	A	-2	SER	0	0.018	-0.016	2.133	-29.992	-26.128	2.905	-3.390	-3.380	-0.047
5	A	-1	SER	0	-0.034	-0.017	4.212	6.502	6.629	-0.001	-0.022	-0.105	0.000
6	A	0	GLY	0	0.019	0.004	6.695	5.073	5.073	0.000	0.000	0.000	0.000
7	A	1	ARG	1	0.918	0.949	6.930	17.241	17.241	0.000	0.000	0.000	0.000
8	A	2	GLU	-1	-0.787	-0.872	2.428	-102.802	-96.682	1.114	-3.915	-3.318	-0.052
9	A	3	ASN	0	-0.045	-0.009	7.077	-2.260	-2.260	0.000	0.000	0.000	0.000
10	A	4	LEU	0	0.007	0.004	9.409	1.590	1.590	0.000	0.000	0.000	0.000
11	A	5	TYR	0	-0.027	-0.001	12.223	1.314	1.314	0.000	0.000	0.000	0.000
12	A	6	PHE	0	-0.040	-0.022	13.059	-1.402	-1.402	0.000	0.000	0.000	0.000
13	A	7	GLN	0	0.017	0.004	15.569	-0.245	-0.245	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.059	0.032	16.961	0.422	0.422	0.000	0.000	0.000	0.000
15	A	9	MET	0	-0.072	-0.028	19.376	0.483	0.483	0.000	0.000	0.000	0.000
16	A	10	HIS	0	0.026	0.041	23.071	0.322	0.322	0.000	0.000	0.000	0.000
17	A	11	ILE	0	0.021	0.011	26.369	0.223	0.223	0.000	0.000	0.000	0.000
18	A	12	ALA	0	0.001	-0.003	29.032	0.120	0.120	0.000	0.000	0.000	0.000
19	A	13	ILE	0	-0.033	-0.017	32.310	0.045	0.045	0.000	0.000	0.000	0.000
20	A	14	ILE	0	0.029	0.015	35.379	0.105	0.105	0.000	0.000	0.000	0.000
21	A	15	GLY	0	0.019	-0.001	39.003	0.060	0.060	0.000	0.000	0.000	0.000
22	A	16	ALA	0	-0.039	-0.029	37.072	0.012	0.012	0.000	0.000	0.000	0.000
23	A	17	ALA	0	0.012	0.013	38.701	-0.098	-0.098	0.000	0.000	0.000	0.000
24	A	18	GLY	0	0.036	0.027	41.394	0.173	0.173	0.000	0.000	0.000	0.000
25	A	19	MET	0	-0.084	-0.043	41.204	-0.211	-0.211	0.000	0.000	0.000	0.000
26	A	20	VAL	0	0.044	0.008	38.929	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	21	GLY	0	0.084	0.044	37.581	-0.230	-0.230	0.000	0.000	0.000	0.000
28	A	22	ARG	1	0.934	0.981	36.297	7.309	7.309	0.000	0.000	0.000	0.000
29	A	23	LYS	1	0.848	0.908	35.760	7.591	7.591	0.000	0.000	0.000	0.000
30	A	24	LEU	0	-0.001	0.004	32.439	-0.232	-0.232	0.000	0.000	0.000	0.000
31	A	25	THR	0	-0.013	-0.025	31.986	-0.367	-0.367	0.000	0.000	0.000	0.000
32	A	26	GLN	0	-0.004	-0.011	30.819	-0.275	-0.275	0.000	0.000	0.000	0.000
33	A	27	ARG	1	0.820	0.903	28.501	10.232	10.232	0.000	0.000	0.000	0.000
34	A	28	LEU	0	0.012	0.001	27.474	-0.360	-0.360	0.000	0.000	0.000	0.000
35	A	29	VAL	0	-0.034	-0.005	26.114	-0.498	-0.498	0.000	0.000	0.000	0.000
36	A	30	LYS	1	0.916	0.961	25.667	10.332	10.332	0.000	0.000	0.000	0.000
37	A	31	ASP	-1	-0.844	-0.904	24.971	-11.580	-11.580	0.000	0.000	0.000	0.000
38	A	32	GLY	0	0.012	0.027	21.959	-0.636	-0.636	0.000	0.000	0.000	0.000
39	A	33	SER	0	-0.072	-0.047	19.807	-0.646	-0.646	0.000	0.000	0.000	0.000
40	A	34	LEU	0	0.001	0.012	21.928	0.602	0.602	0.000	0.000	0.000	0.000
41	A	35	GLY	0	0.008	-0.011	22.809	-0.084	-0.084	0.000	0.000	0.000	0.000
42	A	36	GLY	0	0.046	0.007	18.719	-0.316	-0.316	0.000	0.000	0.000	0.000
43	A	37	LYS	1	0.850	0.930	17.577	13.185	13.185	0.000	0.000	0.000	0.000
44	A	38	PRO	0	0.035	0.018	16.377	0.824	0.824	0.000	0.000	0.000	0.000
45	A	39	VAL	0	-0.003	-0.002	19.547	0.179	0.179	0.000	0.000	0.000	0.000
46	A	40	GLU	-1	-0.898	-0.949	18.488	-15.795	-15.795	0.000	0.000	0.000	0.000
47	A	41	LYS	1	0.800	0.900	22.602	10.382	10.382	0.000	0.000	0.000	0.000
48	A	42	PHE	0	0.005	0.006	26.355	0.049	0.049	0.000	0.000	0.000	0.000
49	A	43	THR	0	-0.035	-0.037	29.742	0.148	0.148	0.000	0.000	0.000	0.000
50	A	44	LEU	0	-0.053	-0.029	32.890	0.043	0.043	0.000	0.000	0.000	0.000
51	A	45	ILE	0	0.062	0.026	35.708	0.123	0.123	0.000	0.000	0.000	0.000
52	A	46	ASP	-1	-0.823	-0.917	39.234	-7.282	-7.282	0.000	0.000	0.000	0.000
53	A	47	VAL	0	0.041	0.023	42.539	0.020	0.020	0.000	0.000	0.000	0.000
54	A	48	PHE	0	-0.037	-0.010	44.255	0.142	0.142	0.000	0.000	0.000	0.000
55	A	49	GLN	0	-0.012	-0.037	39.623	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	50	PRO	0	-0.023	-0.002	38.010	0.013	0.013	0.000	0.000	0.000	0.000
57	A	51	GLU	-1	-0.951	-0.962	38.148	-7.801	-7.801	0.000	0.000	0.000	0.000
58	A	52	ALA	0	-0.013	-0.011	33.140	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	53	PRO	0	-0.005	0.006	30.466	0.136	0.136	0.000	0.000	0.000	0.000
60	A	54	ALA	0	0.022	0.002	31.510	-0.191	-0.191	0.000	0.000	0.000	0.000
61	A	55	GLY	0	-0.007	-0.014	28.592	-0.106	-0.106	0.000	0.000	0.000	0.000
62	A	56	PHE	0	-0.014	0.009	24.412	-0.395	-0.395	0.000	0.000	0.000	0.000
63	A	57	SER	0	-0.010	-0.011	22.248	0.277	0.277	0.000	0.000	0.000	0.000
64	A	58	GLY	0	0.025	0.024	23.812	-0.222	-0.222	0.000	0.000	0.000	0.000
65	A	59	ALA	0	0.001	-0.005	24.605	0.485	0.485	0.000	0.000	0.000	0.000
66	A	60	VAL	0	0.018	-0.013	27.133	0.033	0.033	0.000	0.000	0.000	0.000
67	A	61	ASP	-1	-0.858	-0.902	30.663	-8.866	-8.866	0.000	0.000	0.000	0.000
68	A	62	ALA	0	0.019	0.016	33.663	0.030	0.030	0.000	0.000	0.000	0.000
69	A	63	ARG	1	0.879	0.934	36.152	8.501	8.501	0.000	0.000	0.000	0.000
70	A	64	ALA	0	0.028	0.013	39.947	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	65	ALA	0	-0.031	-0.026	42.267	0.040	0.040	0.000	0.000	0.000	0.000
72	A	66	ASP	-1	-0.774	-0.849	44.250	-6.549	-6.549	0.000	0.000	0.000	0.000
73	A	67	LEU	0	-0.015	-0.011	41.514	0.000	0.000	0.000	0.000	0.000	0.000
74	A	68	SER	0	-0.047	-0.048	44.688	0.052	0.052	0.000	0.000	0.000	0.000
75	A	69	ALA	0	-0.022	-0.001	47.531	0.138	0.138	0.000	0.000	0.000	0.000
76	A	70	PRO	0	0.025	-0.016	47.229	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	71	GLY	0	0.043	0.038	45.296	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	72	GLU	-1	-0.845	-0.908	42.344	-7.675	-7.675	0.000	0.000	0.000	0.000
79	A	73	ALA	0	-0.003	0.009	41.165	-0.240	-0.240	0.000	0.000	0.000	0.000
80	A	74	GLU	-1	-0.863	-0.953	39.901	-7.413	-7.413	0.000	0.000	0.000	0.000
81	A	75	LYS	1	0.831	0.909	38.924	7.351	7.351	0.000	0.000	0.000	0.000
82	A	76	LEU	0	-0.058	-0.030	35.060	-0.261	-0.261	0.000	0.000	0.000	0.000
83	A	77	VAL	0	0.012	-0.004	35.065	-0.328	-0.328	0.000	0.000	0.000	0.000
84	A	78	GLU	-1	-0.884	-0.915	34.563	-9.022	-9.022	0.000	0.000	0.000	0.000
85	A	79	ALA	0	-0.055	-0.013	32.169	-0.266	-0.266	0.000	0.000	0.000	0.000
86	A	80	ARG	1	0.698	0.804	29.898	8.992	8.992	0.000	0.000	0.000	0.000
87	A	81	PRO	0	-0.006	0.010	29.097	-0.393	-0.393	0.000	0.000	0.000	0.000
88	A	82	ASP	-1	-0.758	-0.867	24.558	-12.446	-12.446	0.000	0.000	0.000	0.000
89	A	83	VAL	0	-0.031	-0.021	27.456	0.127	0.127	0.000	0.000	0.000	0.000
90	A	84	ILE	0	0.012	0.015	30.182	0.070	0.070	0.000	0.000	0.000	0.000
91	A	85	PHE	0	0.008	-0.002	30.455	0.138	0.138	0.000	0.000	0.000	0.000
92	A	86	HIS	0	-0.001	-0.023	35.587	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	87	LEU	0	0.007	-0.009	37.266	0.103	0.103	0.000	0.000	0.000	0.000
94	A	88	ALA	0	-0.049	-0.007	41.104	0.171	0.171	0.000	0.000	0.000	0.000
95	A	89	ALA	0	-0.012	-0.020	43.886	0.019	0.019	0.000	0.000	0.000	0.000
96	A	90	ILE	0	-0.001	0.023	47.586	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	91	VAL	0	-0.005	-0.019	50.312	0.022	0.022	0.000	0.000	0.000	0.000
98	A	92	SER	0	0.053	0.006	52.200	0.105	0.105	0.000	0.000	0.000	0.000
99	A	93	GLY	0	-0.005	0.006	54.961	0.080	0.080	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.829	-0.906	54.429	-5.810	-5.810	0.000	0.000	0.000	0.000
101	A	95	ALA	0	-0.009	-0.020	54.617	0.056	0.056	0.000	0.000	0.000	0.000
102	A	96	GLU	-1	-0.833	-0.889	56.694	-5.369	-5.369	0.000	0.000	0.000	0.000
103	A	97	LEU	0	-0.049	-0.019	59.975	0.095	0.095	0.000	0.000	0.000	0.000
104	A	98	ASP	-1	-0.886	-0.936	58.638	-5.349	-5.349	0.000	0.000	0.000	0.000
105	A	99	PHE	0	0.023	0.008	58.632	-0.109	-0.109	0.000	0.000	0.000	0.000
106	A	100	ASP	-1	-0.849	-0.938	58.311	-5.365	-5.365	0.000	0.000	0.000	0.000
107	A	101	LYS	1	0.786	0.894	53.625	5.706	5.706	0.000	0.000	0.000	0.000
108	A	102	GLY	0	0.048	0.004	54.001	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	103	TYR	0	-0.001	-0.006	53.073	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	104	ARG	1	0.930	0.970	51.431	5.951	5.951	0.000	0.000	0.000	0.000
111	A	105	ILE	0	-0.066	-0.045	48.388	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	106	ASN	0	-0.049	-0.022	48.405	-0.265	-0.265	0.000	0.000	0.000	0.000
113	A	107	LEU	0	-0.013	-0.010	48.755	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	108	ASP	-1	-0.864	-0.932	48.778	-6.194	-6.194	0.000	0.000	0.000	0.000
115	A	109	GLY	0	0.032	0.015	47.155	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	110	THR	0	-0.023	-0.003	43.646	-0.231	-0.231	0.000	0.000	0.000	0.000
117	A	111	ARG	1	0.890	0.941	44.288	6.379	6.379	0.000	0.000	0.000	0.000
118	A	112	TYR	0	-0.014	-0.010	45.443	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	113	LEU	0	0.009	0.012	38.331	-0.139	-0.139	0.000	0.000	0.000	0.000
120	A	114	PHE	0	-0.012	-0.017	40.731	-0.185	-0.185	0.000	0.000	0.000	0.000
121	A	115	ASP	-1	-0.743	-0.843	41.529	-7.027	-7.027	0.000	0.000	0.000	0.000
122	A	116	ALA	0	0.017	0.022	40.590	-0.058	-0.058	0.000	0.000	0.000	0.000
123	A	117	ILE	0	-0.007	-0.004	35.982	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	118	ARG	1	0.853	0.929	37.962	7.039	7.039	0.000	0.000	0.000	0.000
125	A	119	ILE	0	-0.042	-0.020	39.909	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	120	ALA	0	0.025	0.013	35.639	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	121	ASN	0	-0.075	-0.042	34.761	0.006	0.006	0.000	0.000	0.000	0.000
128	A	122	GLY	0	-0.017	-0.010	36.328	-0.113	-0.113	0.000	0.000	0.000	0.000
129	A	123	LYS	1	0.835	0.926	35.197	8.960	8.960	0.000	0.000	0.000	0.000
130	A	124	ASP	-1	-0.821	-0.911	32.236	-9.539	-9.539	0.000	0.000	0.000	0.000
131	A	125	GLY	0	0.025	0.032	31.802	-0.354	-0.354	0.000	0.000	0.000	0.000
132	A	126	TYR	0	-0.061	-0.049	30.592	-0.073	-0.073	0.000	0.000	0.000	0.000
133	A	127	LYS	1	0.883	0.932	30.949	10.004	10.004	0.000	0.000	0.000	0.000
134	A	128	PRO	0	-0.006	0.031	30.493	-0.272	-0.272	0.000	0.000	0.000	0.000
135	A	129	ARG	1	0.837	0.919	29.862	10.540	10.540	0.000	0.000	0.000	0.000
136	A	130	VAL	0	-0.016	-0.008	31.856	0.033	0.033	0.000	0.000	0.000	0.000
137	A	131	VAL	0	-0.014	-0.005	33.409	0.138	0.138	0.000	0.000	0.000	0.000
138	A	132	PHE	0	0.019	0.004	36.276	0.075	0.075	0.000	0.000	0.000	0.000
139	A	133	THR	0	0.002	0.011	39.989	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	134	SER	0	-0.003	-0.027	42.075	0.210	0.210	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.030	-0.032	45.307	0.006	0.006	0.000	0.000	0.000	0.000
142	A	136	ILE	0	0.027	0.013	47.758	0.051	0.051	0.000	0.000	0.000	0.000
143	A	137	ALA	0	0.000	-0.001	50.262	0.117	0.117	0.000	0.000	0.000	0.000
144	A	138	VAL	0	-0.035	-0.009	49.589	0.114	0.114	0.000	0.000	0.000	0.000
145	A	139	PHE	0	-0.049	-0.033	49.839	0.043	0.043	0.000	0.000	0.000	0.000
146	A	140	GLY	0	0.017	0.007	54.893	0.008	0.008	0.000	0.000	0.000	0.000
147	A	141	ALA	0	-0.041	0.010	58.609	0.004	0.004	0.000	0.000	0.000	0.000
148	A	142	PRO	0	0.018	0.000	61.525	0.034	0.034	0.000	0.000	0.000	0.000
149	A	143	LEU	0	0.019	-0.012	56.482	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	144	PRO	0	-0.005	0.015	57.301	0.063	0.063	0.000	0.000	0.000	0.000
151	A	145	TYR	0	0.005	0.007	54.652	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	146	PRO	0	-0.030	-0.021	53.207	0.069	0.069	0.000	0.000	0.000	0.000
153	A	147	ILE	0	0.000	-0.011	53.006	0.059	0.059	0.000	0.000	0.000	0.000
154	A	148	PRO	0	0.022	0.013	51.946	-0.134	-0.134	0.000	0.000	0.000	0.000
155	A	149	ASP	-1	-0.818	-0.922	46.103	-6.921	-6.921	0.000	0.000	0.000	0.000
156	A	150	GLU	-1	-0.904	-0.950	49.180	-6.600	-6.600	0.000	0.000	0.000	0.000
157	A	151	PHE	0	-0.035	-0.006	51.712	0.114	0.114	0.000	0.000	0.000	0.000
158	A	152	HIS	0	-0.004	-0.005	53.096	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	153	THR	0	-0.015	-0.010	51.191	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	154	THR	0	-0.004	0.000	54.544	0.012	0.012	0.000	0.000	0.000	0.000
161	A	155	PRO	0	-0.026	0.015	54.975	0.070	0.070	0.000	0.000	0.000	0.000
162	A	156	LEU	0	0.001	-0.005	57.282	0.068	0.068	0.000	0.000	0.000	0.000
163	A	157	THR	0	0.005	0.012	56.521	0.004	0.004	0.000	0.000	0.000	0.000
164	A	158	SER	0	0.016	-0.020	57.350	-0.059	-0.059	0.000	0.000	0.000	0.000
165	A	159	TYR	0	-0.018	0.002	48.688	-0.141	-0.141	0.000	0.000	0.000	0.000
166	A	160	GLY	0	0.013	0.001	52.412	-0.133	-0.133	0.000	0.000	0.000	0.000
167	A	161	THR	0	0.026	-0.012	52.923	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	162	GLN	0	0.008	0.007	51.381	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	163	LYS	1	0.880	0.955	45.336	6.797	6.797	0.000	0.000	0.000	0.000
170	A	164	ALA	0	0.057	0.026	48.436	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	165	ILE	0	0.005	0.002	50.104	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	166	CYS	0	-0.045	-0.016	45.799	-0.107	-0.107	0.000	0.000	0.000	0.000
173	A	167	GLU	-1	-0.751	-0.825	45.219	-6.986	-6.986	0.000	0.000	0.000	0.000
174	A	168	LEU	0	0.002	0.013	45.511	-0.147	-0.147	0.000	0.000	0.000	0.000
175	A	169	LEU	0	-0.006	0.000	46.058	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	170	LEU	0	-0.003	0.014	39.965	-0.137	-0.137	0.000	0.000	0.000	0.000
177	A	171	SER	0	-0.012	-0.008	41.812	-0.204	-0.204	0.000	0.000	0.000	0.000
178	A	172	ASP	-1	-0.826	-0.896	43.029	-7.031	-7.031	0.000	0.000	0.000	0.000
179	A	173	TYR	0	-0.033	-0.062	41.176	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	174	SER	0	-0.019	-0.015	38.648	-0.245	-0.245	0.000	0.000	0.000	0.000
181	A	175	ARG	1	0.797	0.891	38.914	6.878	6.878	0.000	0.000	0.000	0.000
182	A	176	ARG	1	0.849	0.930	40.868	6.966	6.966	0.000	0.000	0.000	0.000
183	A	177	GLY	0	0.015	0.021	37.369	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	178	PHE	0	-0.016	-0.018	36.544	-0.100	-0.100	0.000	0.000	0.000	0.000
185	A	179	PHE	0	0.044	0.003	34.814	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	180	ASP	-1	-0.826	-0.900	32.033	-9.548	-9.548	0.000	0.000	0.000	0.000
187	A	181	GLY	0	0.012	0.010	34.550	-0.128	-0.128	0.000	0.000	0.000	0.000
188	A	182	ILE	0	-0.015	-0.010	34.911	0.029	0.029	0.000	0.000	0.000	0.000
189	A	183	GLY	0	0.027	0.021	37.928	0.001	0.001	0.000	0.000	0.000	0.000
190	A	184	ILE	0	-0.018	-0.024	37.322	0.017	0.017	0.000	0.000	0.000	0.000
191	A	185	ARG	1	0.833	0.880	41.202	6.862	6.862	0.000	0.000	0.000	0.000
192	A	186	LEU	0	-0.004	0.000	41.091	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	187	PRO	0	0.016	0.008	44.414	0.168	0.168	0.000	0.000	0.000	0.000
194	A	188	THR	0	-0.012	-0.020	47.141	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	189	ILE	0	-0.074	-0.037	43.939	-0.074	-0.074	0.000	0.000	0.000	0.000
196	A	190	CYS	0	-0.066	-0.002	46.937	0.160	0.160	0.000	0.000	0.000	0.000
197	A	191	ILE	0	0.064	0.025	46.789	-0.108	-0.108	0.000	0.000	0.000	0.000
198	A	192	ARG	1	0.937	0.960	46.502	6.443	6.443	0.000	0.000	0.000	0.000
199	A	193	PRO	0	0.066	0.036	43.747	0.159	0.159	0.000	0.000	0.000	0.000
200	A	194	GLY	0	-0.043	-0.019	47.032	0.022	0.022	0.000	0.000	0.000	0.000
201	A	195	LYS	1	0.990	0.991	49.053	6.297	6.297	0.000	0.000	0.000	0.000
202	A	196	PRO	0	0.033	0.015	52.711	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	197	ASN	0	-0.081	-0.031	52.798	0.001	0.001	0.000	0.000	0.000	0.000
204	A	198	ALA	0	0.057	0.010	54.926	0.029	0.029	0.000	0.000	0.000	0.000
205	A	199	ALA	0	-0.030	0.000	55.481	0.073	0.073	0.000	0.000	0.000	0.000
206	A	200	ALA	0	0.088	0.040	57.434	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	201	SER	0	0.036	0.016	55.168	0.049	0.049	0.000	0.000	0.000	0.000
208	A	202	GLY	0	-0.017	-0.005	54.925	-0.083	-0.083	0.000	0.000	0.000	0.000
209	A	203	PHE	0	0.029	0.001	55.444	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	204	PHE	0	0.021	0.018	54.000	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	205	SER	0	0.058	0.014	51.089	-0.139	-0.139	0.000	0.000	0.000	0.000
212	A	206	ASN	0	0.020	0.018	53.042	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	207	ILE	0	-0.009	-0.003	55.742	0.014	0.014	0.000	0.000	0.000	0.000
214	A	208	LEU	0	-0.011	-0.001	51.951	0.000	0.000	0.000	0.000	0.000	0.000
215	A	209	ARG	1	0.754	0.827	50.245	6.061	6.061	0.000	0.000	0.000	0.000
216	A	210	GLU	-1	-0.764	-0.866	52.453	-5.898	-5.898	0.000	0.000	0.000	0.000
217	A	211	PRO	0	0.014	0.022	55.540	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	212	LEU	0	-0.023	-0.007	50.011	0.007	0.007	0.000	0.000	0.000	0.000
219	A	213	VAL	0	-0.076	-0.032	51.193	-0.078	-0.078	0.000	0.000	0.000	0.000
220	A	214	GLY	0	-0.051	-0.028	53.959	0.056	0.056	0.000	0.000	0.000	0.000
221	A	215	GLN	0	-0.042	-0.019	55.064	0.138	0.138	0.000	0.000	0.000	0.000
222	A	216	GLU	-1	-0.811	-0.895	58.934	-4.929	-4.929	0.000	0.000	0.000	0.000
223	A	217	ALA	0	-0.035	-0.016	58.748	-0.073	-0.073	0.000	0.000	0.000	0.000
224	A	218	VAL	0	0.003	0.020	60.856	0.049	0.049	0.000	0.000	0.000	0.000
225	A	219	LEU	0	-0.028	-0.019	61.152	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	220	PRO	0	-0.012	0.000	62.131	0.079	0.079	0.000	0.000	0.000	0.000
227	A	221	VAL	0	0.006	-0.005	61.982	0.066	0.066	0.000	0.000	0.000	0.000
228	A	222	PRO	0	0.025	0.001	64.929	-0.015	-0.015	0.000	0.000	0.000	0.000
229	A	223	GLU	-1	-0.778	-0.907	62.982	-5.089	-5.089	0.000	0.000	0.000	0.000
230	A	224	SER	0	0.002	0.006	62.139	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	225	ILE	0	-0.011	0.004	59.809	-0.052	-0.052	0.000	0.000	0.000	0.000
232	A	226	ARG	1	0.901	0.951	55.628	5.596	5.596	0.000	0.000	0.000	0.000
233	A	227	HIS	0	-0.053	0.007	53.895	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	228	TRP	0	0.055	0.023	47.122	0.010	0.010	0.000	0.000	0.000	0.000
235	A	229	HIS	0	0.013	-0.007	48.947	-0.093	-0.093	0.000	0.000	0.000	0.000
236	A	230	ALA	0	0.019	0.005	43.281	-0.081	-0.081	0.000	0.000	0.000	0.000
237	A	231	SER	0	0.010	-0.015	41.655	0.035	0.035	0.000	0.000	0.000	0.000
238	A	232	PRO	0	0.005	-0.020	41.162	-0.113	-0.113	0.000	0.000	0.000	0.000
239	A	233	ARG	1	0.840	0.905	36.623	8.118	8.118	0.000	0.000	0.000	0.000
240	A	234	SER	0	0.018	-0.015	37.161	-0.333	-0.333	0.000	0.000	0.000	0.000
241	A	235	ALA	0	-0.027	-0.006	38.398	-0.124	-0.124	0.000	0.000	0.000	0.000
242	A	236	VAL	0	-0.005	-0.012	33.926	-0.133	-0.133	0.000	0.000	0.000	0.000
243	A	237	GLY	0	0.005	0.004	33.896	-0.282	-0.282	0.000	0.000	0.000	0.000
244	A	238	PHE	0	0.011	-0.012	34.219	-0.190	-0.190	0.000	0.000	0.000	0.000
245	A	239	LEU	0	-0.018	-0.003	34.914	-0.095	-0.095	0.000	0.000	0.000	0.000
246	A	240	ILE	0	0.013	0.003	28.908	-0.200	-0.200	0.000	0.000	0.000	0.000
247	A	241	HIS	0	-0.028	-0.019	30.399	-0.482	-0.482	0.000	0.000	0.000	0.000
248	A	242	GLY	0	0.020	-0.005	31.854	-0.138	-0.138	0.000	0.000	0.000	0.000
249	A	243	ALA	0	-0.011	-0.008	29.749	0.005	0.005	0.000	0.000	0.000	0.000
250	A	244	MET	0	-0.010	-0.002	23.997	-0.351	-0.351	0.000	0.000	0.000	0.000
251	A	245	ILE	0	-0.060	-0.001	28.572	-0.200	-0.200	0.000	0.000	0.000	0.000
252	A	246	ASP	-1	-0.809	-0.912	29.730	-10.301	-10.301	0.000	0.000	0.000	0.000
253	A	247	VAL	0	-0.009	-0.022	31.089	0.341	0.341	0.000	0.000	0.000	0.000
254	A	248	GLU	-1	-0.896	-0.945	32.779	-8.735	-8.735	0.000	0.000	0.000	0.000
255	A	249	LYS	1	0.870	0.946	32.033	9.590	9.590	0.000	0.000	0.000	0.000
256	A	250	VAL	0	-0.050	-0.007	35.432	0.275	0.275	0.000	0.000	0.000	0.000
257	A	251	GLY	0	0.056	0.030	37.470	0.294	0.294	0.000	0.000	0.000	0.000
258	A	252	PRO	0	0.002	-0.025	39.447	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	253	ARG	1	0.866	0.931	41.894	6.833	6.833	0.000	0.000	0.000	0.000
260	A	254	ARG	1	0.930	0.966	36.139	8.603	8.603	0.000	0.000	0.000	0.000
261	A	255	ASN	0	-0.045	-0.013	40.791	-0.241	-0.241	0.000	0.000	0.000	0.000
262	A	256	LEU	0	0.010	0.010	38.991	0.135	0.135	0.000	0.000	0.000	0.000
263	A	257	SER	0	0.005	-0.013	43.150	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	258	MET	0	-0.019	0.031	39.788	-0.155	-0.155	0.000	0.000	0.000	0.000
265	A	259	PRO	0	-0.018	-0.014	41.046	0.209	0.209	0.000	0.000	0.000	0.000
266	A	260	GLY	0	0.019	-0.006	44.127	-0.068	-0.068	0.000	0.000	0.000	0.000
267	A	261	LEU	0	-0.019	0.018	45.908	0.028	0.028	0.000	0.000	0.000	0.000
268	A	262	SER	0	-0.055	-0.033	48.981	0.097	0.097	0.000	0.000	0.000	0.000
269	A	263	ALA	0	-0.016	-0.014	52.637	0.000	0.000	0.000	0.000	0.000	0.000
270	A	264	THR	0	-0.050	-0.064	54.771	0.052	0.052	0.000	0.000	0.000	0.000
271	A	265	VAL	0	0.018	0.007	57.274	-0.076	-0.076	0.000	0.000	0.000	0.000
272	A	266	GLY	0	0.014	0.004	59.009	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	267	GLU	-1	-0.816	-0.879	55.821	-5.690	-5.690	0.000	0.000	0.000	0.000
274	A	268	GLN	0	-0.051	-0.025	53.228	0.001	0.001	0.000	0.000	0.000	0.000
275	A	269	ILE	0	-0.002	-0.002	55.628	-0.060	-0.060	0.000	0.000	0.000	0.000
276	A	270	GLU	-1	-0.832	-0.895	57.879	-5.377	-5.377	0.000	0.000	0.000	0.000
277	A	271	ALA	0	-0.010	-0.005	52.528	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	272	LEU	0	0.009	-0.006	53.974	-0.079	-0.079	0.000	0.000	0.000	0.000
279	A	273	ARG	1	0.785	0.860	55.298	5.170	5.170	0.000	0.000	0.000	0.000
280	A	274	LYS	1	0.821	0.902	52.342	6.071	6.071	0.000	0.000	0.000	0.000
281	A	275	VAL	0	-0.043	-0.013	49.709	-0.053	-0.053	0.000	0.000	0.000	0.000
282	A	276	ALA	0	0.011	0.005	52.777	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	277	GLY	0	0.009	0.012	54.640	0.067	0.067	0.000	0.000	0.000	0.000
284	A	278	GLU	-1	-0.796	-0.903	58.195	-5.124	-5.124	0.000	0.000	0.000	0.000
285	A	279	LYS	1	0.875	0.933	56.213	5.659	5.659	0.000	0.000	0.000	0.000
286	A	280	ALA	0	0.011	0.011	57.059	0.020	0.020	0.000	0.000	0.000	0.000
287	A	281	VAL	0	0.048	0.020	59.071	0.018	0.018	0.000	0.000	0.000	0.000
288	A	282	ALA	0	-0.041	-0.024	60.939	0.051	0.051	0.000	0.000	0.000	0.000
289	A	283	LEU	0	-0.034	0.010	59.183	0.061	0.061	0.000	0.000	0.000	0.000
290	A	284	ILE	0	-0.041	-0.016	59.030	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	285	ARG	1	0.805	0.868	62.730	4.933	4.933	0.000	0.000	0.000	0.000
292	A	286	ARG	1	0.825	0.907	64.246	4.937	4.937	0.000	0.000	0.000	0.000
293	A	287	GLU	-1	-0.825	-0.904	66.970	-4.661	-4.661	0.000	0.000	0.000	0.000
294	A	288	PRO	0	-0.021	-0.008	67.870	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	289	ASN	0	0.041	0.013	66.663	0.042	0.042	0.000	0.000	0.000	0.000
296	A	290	GLU	-1	-0.898	-0.967	67.776	-4.440	-4.440	0.000	0.000	0.000	0.000
297	A	291	MET	0	-0.010	0.001	67.757	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	292	ILE	0	-0.012	-0.012	62.191	-0.058	-0.058	0.000	0.000	0.000	0.000
299	A	293	MET	0	-0.006	0.002	64.099	-0.064	-0.064	0.000	0.000	0.000	0.000
300	A	294	ARG	1	0.986	1.005	65.767	4.720	4.720	0.000	0.000	0.000	0.000
301	A	295	MET	0	-0.049	-0.023	60.887	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	296	CYS	0	-0.065	-0.021	61.189	-0.099	-0.099	0.000	0.000	0.000	0.000
303	A	297	GLU	-1	-0.915	-0.951	61.201	-4.867	-4.867	0.000	0.000	0.000	0.000
304	A	298	GLY	0	-0.029	-0.010	61.025	-0.032	-0.032	0.000	0.000	0.000	0.000
305	A	299	TRP	0	-0.061	-0.030	56.868	-0.108	-0.108	0.000	0.000	0.000	0.000
306	A	300	ALA	0	0.029	0.017	53.778	0.038	0.038	0.000	0.000	0.000	0.000
307	A	301	PRO	0	0.060	0.045	55.343	-0.066	-0.066	0.000	0.000	0.000	0.000
308	A	302	GLY	0	0.008	-0.013	52.438	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	303	PHE	0	-0.012	0.004	49.176	0.076	0.076	0.000	0.000	0.000	0.000
310	A	304	GLU	-1	-0.832	-0.914	49.548	-6.329	-6.329	0.000	0.000	0.000	0.000
311	A	305	ALA	0	-0.051	-0.023	44.815	-0.105	-0.105	0.000	0.000	0.000	0.000
312	A	306	LYS	1	0.874	0.930	44.463	6.383	6.383	0.000	0.000	0.000	0.000
313	A	307	ARG	1	0.933	0.968	41.436	7.354	7.354	0.000	0.000	0.000	0.000
314	A	308	ALA	0	-0.012	-0.004	40.293	-0.226	-0.226	0.000	0.000	0.000	0.000
315	A	309	ARG	1	0.944	0.963	39.232	6.872	6.872	0.000	0.000	0.000	0.000
316	A	310	GLU	-1	-0.936	-0.962	39.062	-7.609	-7.609	0.000	0.000	0.000	0.000
317	A	311	LEU	0	-0.081	-0.037	36.344	-0.258	-0.258	0.000	0.000	0.000	0.000
318	A	312	GLY	0	0.006	0.020	34.648	-0.325	-0.325	0.000	0.000	0.000	0.000
319	A	313	PHE	0	-0.046	-0.015	35.402	-0.136	-0.136	0.000	0.000	0.000	0.000
320	A	314	THR	0	-0.008	-0.019	36.294	0.163	0.163	0.000	0.000	0.000	0.000
321	A	315	ALA	0	-0.036	-0.019	38.969	-0.037	-0.037	0.000	0.000	0.000	0.000
322	A	316	GLU	-1	-0.739	-0.814	41.492	-7.581	-7.581	0.000	0.000	0.000	0.000
323	A	317	SER	0	-0.089	-0.065	43.893	0.099	0.099	0.000	0.000	0.000	0.000
324	A	318	SER	0	0.001	-0.031	46.584	0.179	0.179	0.000	0.000	0.000	0.000
325	A	319	PHE	0	0.064	-0.007	47.947	-0.104	-0.104	0.000	0.000	0.000	0.000
326	A	320	GLU	-1	-0.780	-0.880	49.310	-6.236	-6.236	0.000	0.000	0.000	0.000
327	A	321	GLU	-1	-0.776	-0.831	44.021	-7.239	-7.239	0.000	0.000	0.000	0.000
328	A	322	ILE	0	-0.011	-0.007	44.768	-0.129	-0.129	0.000	0.000	0.000	0.000
329	A	323	ILE	0	-0.024	-0.014	46.040	-0.066	-0.066	0.000	0.000	0.000	0.000
330	A	324	GLN	0	-0.008	-0.011	44.016	-0.158	-0.158	0.000	0.000	0.000	0.000
331	A	325	VAL	0	-0.037	-0.002	40.728	-0.128	-0.128	0.000	0.000	0.000	0.000
332	A	326	HIS	0	0.007	0.003	42.302	-0.089	-0.089	0.000	0.000	0.000	0.000
333	A	327	ILE	0	-0.006	-0.011	44.552	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	328	GLU	-1	-0.922	-0.963	38.335	-8.108	-8.108	0.000	0.000	0.000	0.000
335	A	329	ASP	-1	-0.843	-0.893	38.345	-8.385	-8.385	0.000	0.000	0.000	0.000
336	A	330	GLU	-1	-0.890	-0.944	40.556	-7.581	-7.581	0.000	0.000	0.000	0.000
337	A	331	LEU	0	-0.075	-0.030	43.531	0.105	0.105	0.000	0.000	0.000	0.000
338	A	332	GLY	0	0.010	0.015	41.730	0.086	0.086	0.000	0.000	0.000	0.000
339	A	333	GLY	0	0.050	0.027	42.579	-0.040	-0.040	0.000	0.000	0.000	0.000
340	A	334	SER	0	-0.040	-0.021	43.353	0.163	0.163	0.000	0.000	0.000	0.000
341	A	335	LEU	0	0.010	0.022	46.893	0.036	0.036	0.000	0.000	0.000	0.000
342	A	336	LYS	1	0.891	0.940	49.585	6.165	6.165	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:HIS)