FMO DATABASE

FMODB ID: MN9MZ

Calculation Name: 4E8E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E8E

Chain ID: A

ChEMBL ID:

UniProt ID: O61996

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptH
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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2739282.916131
FMO2-HF: Nuclear repulsion	2650925.623173
FMO2-HF: Total energy	-88357.292958
FMO2-MP2: Total energy	-88612.090602

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:0:HIS)

Summations of interaction energy for fragment #1(A:0: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.
-6.446	-1.674	0.355	-1.771	-3.358	0.002

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.014

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	2	PRO	0	0.026	0.033	3.826	1.046	2.925	-0.021	-0.923	-0.935	0.001
4	A	3	VAL	0	-0.031	-0.025	6.272	0.239	0.239	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.087	-0.037	8.364	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.033	0.013	10.645	-0.104	-0.104	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.024	0.013	8.968	0.084	0.084	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.951	0.988	12.907	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.002	0.007	16.577	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.025	-0.007	18.805	0.005	0.005	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.045	-0.014	22.200	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.022	-0.013	24.133	0.025	0.025	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.003	0.001	26.459	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	13	PRO	0	0.088	0.040	27.459	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.022	0.003	26.976	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.034	0.008	26.481	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.037	0.020	24.106	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.026	0.005	22.278	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.820	0.894	21.519	0.259	0.259	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.034	0.035	21.418	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.027	0.007	16.454	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.018	-0.009	16.804	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	22	MET	0	0.018	0.025	16.942	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.013	-0.029	13.842	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.000	0.004	12.475	-0.182	-0.182	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.915	0.979	12.008	0.535	0.535	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.026	-0.005	12.220	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.066	-0.029	8.496	-0.169	-0.169	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.918	-0.940	8.000	-3.124	-3.124	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.048	-0.031	7.090	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.922	-0.959	10.197	-0.381	-0.381	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.030	-0.020	13.076	0.038	0.038	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.002	0.003	15.703	0.063	0.063	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.004	-0.014	18.037	0.027	0.027	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.003	0.004	20.603	0.032	0.032	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.018	-0.008	23.324	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	36	THR	0	0.010	0.003	25.557	0.023	0.023	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.007	-0.012	27.956	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	38	ILE	0	0.053	0.017	29.076	0.012	0.012	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.019	-0.025	32.550	0.012	0.012	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.044	-0.012	34.631	0.007	0.007	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.007	0.002	35.266	0.007	0.007	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.838	-0.925	30.369	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.017	-0.003	29.220	0.004	0.004	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.032	-0.031	30.214	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.009	0.022	30.298	0.010	0.010	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.031	-0.005	30.758	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.922	-0.965	27.007	0.029	0.029	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.004	0.012	24.971	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.001	0.001	26.446	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.882	0.955	25.596	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.035	0.003	21.102	0.011	0.011	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.043	0.004	22.914	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	PRO	0	0.040	0.033	25.082	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.019	-0.007	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	HIS	1	0.848	0.943	28.148	0.053	0.053	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.015	0.007	26.450	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ILE	0	0.002	0.028	24.663	0.002	0.002	0.000	0.000	0.000	0.000
59	A	58	PRO	0	-0.001	-0.033	20.724	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.033	-0.032	20.133	0.013	0.013	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.048	-0.013	12.864	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.876	-0.954	15.804	0.076	0.076	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.789	-0.863	8.833	-0.264	-0.264	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.027	0.003	10.573	0.045	0.045	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.003	0.005	12.522	0.085	0.085	0.000	0.000	0.000	0.000
66	A	65	PHE	0	-0.053	-0.019	12.097	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.012	-0.003	14.217	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.018	0.001	14.414	0.005	0.005	0.000	0.000	0.000	0.000
69	A	68	TRP	0	0.042	-0.001	17.718	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.913	-0.953	20.209	-0.171	-0.171	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.026	0.003	20.027	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.878	0.930	18.788	0.243	0.243	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.017	0.013	17.818	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.006	0.003	14.876	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.033	-0.025	13.935	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.009	-0.009	13.477	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.058	-0.041	8.786	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.022	0.004	9.546	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.011	0.000	8.273	-0.318	-0.318	0.000	0.000	0.000	0.000
80	A	79	ASN	0	-0.048	-0.039	8.135	-0.218	-0.218	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.057	-0.011	5.921	0.358	0.358	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.061	-0.069	3.740	-0.801	0.304	0.011	-0.293	-0.824	0.000
83	A	82	GLY	0	0.012	0.023	4.910	-0.862	-0.750	-0.001	-0.011	-0.100	0.000
84	A	83	LYS	1	0.819	0.906	2.510	2.488	3.902	0.366	-0.526	-1.255	0.001
85	A	84	ASP	-1	-0.876	-0.937	3.529	-3.287	-3.025	0.000	-0.018	-0.244	0.000
86	A	85	ASP	-1	-0.895	-0.953	6.644	-0.829	-0.829	0.000	0.000	0.000	0.000
87	A	86	SER	0	0.005	0.002	9.458	0.405	0.405	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.032	0.012	11.452	0.239	0.239	0.000	0.000	0.000	0.000
89	A	88	TYR	0	-0.096	-0.105	12.519	0.206	0.206	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.085	0.068	12.386	0.008	0.008	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.949	0.962	8.387	0.384	0.384	0.000	0.000	0.000	0.000
92	A	91	ASN	0	-0.037	-0.007	13.572	0.103	0.103	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.067	0.027	16.778	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.954	0.967	19.672	0.170	0.170	0.000	0.000	0.000	0.000
95	A	94	GLN	0	0.031	0.012	17.345	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.864	0.942	12.317	0.450	0.450	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.022	0.013	18.736	0.005	0.005	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.018	-0.006	22.426	0.016	0.016	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.048	0.024	17.405	0.008	0.008	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.775	-0.862	19.889	-0.316	-0.316	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.032	-0.011	22.338	0.016	0.016	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.876	0.941	23.912	0.310	0.310	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.015	0.011	19.179	0.008	0.008	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.051	-0.038	23.848	0.036	0.036	0.000	0.000	0.000	0.000
105	A	104	PHE	0	-0.028	-0.005	26.504	0.017	0.017	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.760	-0.867	25.752	-0.295	-0.295	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.028	-0.015	25.413	0.010	0.010	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.007	-0.007	27.924	0.015	0.015	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.073	-0.043	30.966	0.018	0.018	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.002	0.007	29.333	0.008	0.008	0.000	0.000	0.000	0.000
111	A	110	TYR	0	0.076	0.021	29.097	0.009	0.009	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.010	0.015	31.228	0.010	0.010	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.793	0.876	33.687	0.153	0.153	0.000	0.000	0.000	0.000
114	A	113	TYR	0	0.047	0.047	32.795	0.004	0.004	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.033	-0.009	31.607	0.008	0.008	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.036	-0.023	35.633	0.011	0.011	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.022	0.025	38.697	0.008	0.008	0.000	0.000	0.000	0.000
118	A	117	TYR	0	0.097	0.024	37.239	0.003	0.003	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.082	-0.039	36.782	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.044	-0.041	38.757	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.014	0.026	42.093	0.004	0.004	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.045	-0.012	36.674	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.042	-0.024	34.989	0.003	0.003	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.881	0.946	40.280	0.102	0.102	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.032	0.046	44.340	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.954	-0.986	45.687	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	126	ALA	0	-0.002	-0.013	46.678	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	127	TYR	0	0.019	-0.001	42.610	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.912	-0.961	45.394	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	129	GLN	0	0.011	-0.008	45.822	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.889	-0.939	45.372	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.915	0.944	42.010	0.100	0.100	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.005	0.001	41.703	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.870	-0.926	42.606	-0.115	-0.115	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.912	0.958	40.234	0.103	0.103	0.000	0.000	0.000	0.000
136	A	135	PHE	0	0.013	0.002	34.391	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.835	-0.920	37.753	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.868	-0.933	39.452	-0.133	-0.133	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.061	-0.041	34.837	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.009	0.007	33.828	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.066	0.034	35.487	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	141	TRP	0	-0.054	-0.029	34.739	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.013	0.008	28.802	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.058	0.019	31.748	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.028	-0.004	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.063	-0.034	29.422	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.032	-0.023	27.306	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.939	-0.946	30.444	-0.214	-0.214	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.027	-0.012	31.733	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.867	0.944	26.347	0.280	0.280	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.032	0.014	24.330	0.009	0.009	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.047	0.012	22.048	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.027	0.018	23.475	0.027	0.027	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.007	-0.007	21.244	0.036	0.036	0.000	0.000	0.000	0.000
155	A	154	GLY	0	-0.044	-0.027	22.773	0.013	0.013	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.887	-0.955	21.507	-0.393	-0.393	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.028	-0.012	17.250	-0.023	-0.023	0.000	0.000	0.000	0.000
158	A	157	MET	0	0.000	0.021	16.588	0.063	0.063	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.015	-0.014	16.524	-0.071	-0.071	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.043	-0.004	14.965	0.028	0.028	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.011	-0.007	17.643	0.055	0.055	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.734	-0.875	20.621	-0.490	-0.490	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.015	0.010	16.447	0.040	0.040	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.042	-0.039	20.769	0.034	0.034	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.042	-0.007	23.021	0.035	0.035	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.001	-0.008	23.437	0.031	0.031	0.000	0.000	0.000	0.000
167	A	166	VAL	0	0.000	0.027	24.203	0.023	0.023	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.037	-0.024	26.849	0.029	0.029	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.022	-0.014	29.250	0.019	0.019	0.000	0.000	0.000	0.000
170	A	169	THR	0	0.042	0.009	27.212	0.013	0.013	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.002	0.001	30.008	0.016	0.016	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.026	-0.004	32.622	0.012	0.012	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.894	-0.945	33.524	-0.228	-0.228	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.033	-0.002	33.963	0.009	0.009	0.000	0.000	0.000	0.000
175	A	174	PHE	0	-0.081	-0.054	35.085	0.010	0.010	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.017	0.010	38.484	0.011	0.011	0.000	0.000	0.000	0.000
177	A	176	TYR	0	-0.062	-0.035	37.614	0.010	0.010	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.840	-0.906	38.299	-0.184	-0.184	0.000	0.000	0.000	0.000
179	A	178	PHE	0	-0.004	-0.022	33.505	0.004	0.004	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.057	-0.048	37.358	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	180	SER	0	0.018	0.008	38.999	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.038	0.001	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.898	-0.958	36.033	-0.204	-0.204	0.000	0.000	0.000	0.000
184	A	183	ASN	0	-0.064	-0.043	32.476	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	184	ILE	0	0.018	0.011	31.436	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.020	0.022	31.519	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.931	0.953	31.728	0.224	0.224	0.000	0.000	0.000	0.000
188	A	187	TRP	0	-0.059	-0.033	24.498	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	188	PHE	0	0.034	0.027	27.183	-0.038	-0.038	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.879	-0.954	27.819	-0.320	-0.320	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.839	0.932	24.560	0.366	0.366	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.009	-0.024	22.312	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.885	0.961	23.030	0.273	0.273	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.929	0.967	24.065	0.341	0.341	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.068	-0.027	18.516	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.031	-0.003	18.276	-0.084	-0.084	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.941	-0.958	20.348	-0.437	-0.437	0.000	0.000	0.000	0.000
198	A	197	PRO	0	-0.059	-0.020	18.361	0.021	0.021	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.049	-0.028	13.474	-0.100	-0.100	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.026	0.012	18.011	0.006	0.006	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.013	-0.034	20.909	0.035	0.035	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.918	-0.971	23.329	-0.294	-0.294	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.850	-0.926	21.889	-0.463	-0.463	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.044	-0.008	19.554	0.020	0.020	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.721	-0.865	24.080	-0.340	-0.340	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.005	0.007	26.063	0.034	0.034	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.039	-0.038	27.728	0.032	0.032	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.017	0.004	28.100	0.022	0.022	0.000	0.000	0.000	0.000
209	A	208	ALA	0	0.008	-0.008	29.279	0.022	0.022	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.967	0.981	31.781	0.250	0.250	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.046	-0.012	30.307	0.013	0.013	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.021	-0.006	32.081	0.014	0.014	0.000	0.000	0.000	0.000
213	A	212	ALA	0	0.029	0.010	35.456	0.011	0.011	0.000	0.000	0.000	0.000
214	A	213	SER	0	-0.095	-0.043	37.626	0.010	0.010	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.055	-0.016	36.550	0.009	0.009	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.035	0.009	40.271	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)