FMO DATABASE

FMODB ID: 76MJK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2743041.931359
FMO2-HF: Nuclear repulsion	2654683.738862
FMO2-HF: Total energy	-88358.192497
FMO2-MP2: Total energy	-88613.115179

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.
-8.015	-3.909	1.666	-2.08	-3.693	0.003

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 : 0.005 / q_NPA : -0.016

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	0.024	0.034	3.826	1.370	3.257	-0.021	-0.930	-0.936	0.001
4	A	3	VAL	0	-0.023	-0.021	6.284	0.375	0.375	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.058	-0.025	8.374	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.035	0.014	10.657	-0.168	-0.168	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.010	0.004	9.003	0.110	0.110	0.000	0.000	0.000	0.000
8	A	7	LYS	1	0.860	0.927	12.918	0.104	0.104	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.012	0.002	16.586	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	9	TYR	0	-0.017	-0.005	18.814	0.028	0.028	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.045	-0.011	22.069	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.024	-0.007	24.142	0.039	0.039	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.021	0.008	25.755	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	13	PRO	0	0.085	0.037	26.729	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	14	SER	0	-0.013	0.008	26.369	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	15	PRO	0	0.050	0.015	25.738	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	16	PRO	0	0.018	0.009	23.906	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.021	-0.001	21.848	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.817	0.888	20.735	0.366	0.366	0.000	0.000	0.000	0.000
20	A	19	ALA	0	0.031	0.032	20.614	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	20	VAL	0	-0.029	-0.005	16.082	-0.108	-0.108	0.000	0.000	0.000	0.000
22	A	21	MET	0	-0.018	-0.006	15.933	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	22	MET	0	0.021	0.027	16.260	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.008	-0.015	13.055	-0.085	-0.085	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.001	0.004	11.672	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.854	0.906	11.406	0.635	0.635	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.026	-0.008	11.727	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.063	-0.024	7.634	-0.176	-0.176	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.891	-0.923	7.520	-3.449	-3.449	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.047	-0.026	6.060	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.910	-0.957	9.701	-0.478	-0.478	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.036	-0.019	12.579	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.000	0.004	15.140	0.117	0.117	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.011	-0.015	17.973	0.021	0.021	0.000	0.000	0.000	0.000
35	A	34	ILE	0	0.000	0.007	20.725	0.050	0.050	0.000	0.000	0.000	0.000
36	A	35	THR	0	-0.022	-0.011	23.335	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.001	-0.002	25.599	0.027	0.027	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.023	-0.020	27.965	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	38	ILE	0	0.048	0.014	29.073	0.015	0.015	0.000	0.000	0.000	0.000
40	A	39	MET	0	-0.020	-0.020	32.558	0.015	0.015	0.000	0.000	0.000	0.000
41	A	40	ASN	0	-0.058	-0.034	34.644	0.014	0.014	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.007	0.000	35.274	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.802	-0.891	30.421	-0.158	-0.158	0.000	0.000	0.000	0.000
44	A	43	HIS	0	-0.016	-0.004	29.222	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	44	MET	0	-0.029	-0.030	30.221	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	THR	0	-0.002	0.019	30.278	0.013	0.013	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.021	-0.004	30.764	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.902	-0.960	27.056	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	48	TYR	0	-0.005	-0.003	24.966	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.006	0.005	26.451	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.876	0.952	25.481	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	MET	0	-0.046	-0.002	21.174	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.021	-0.013	22.918	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	53	PRO	0	0.053	0.034	25.086	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.030	-0.009	26.747	0.014	0.014	0.000	0.000	0.000	0.000
56	A	55	HIS	1	0.825	0.926	28.098	0.153	0.153	0.000	0.000	0.000	0.000
57	A	56	THR	0	0.032	0.024	26.343	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.003	0.031	24.670	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	58	PRO	0	0.003	-0.029	20.700	0.004	0.004	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.026	-0.021	19.986	0.014	0.014	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.042	-0.010	12.720	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	61	ASP	-1	-0.819	-0.919	15.797	-0.109	-0.109	0.000	0.000	0.000	0.000
63	A	62	ASP	-1	-0.796	-0.853	8.855	-0.823	-0.823	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.013	0.002	10.526	0.123	0.123	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.002	0.005	12.528	0.098	0.098	0.000	0.000	0.000	0.000
66	A	65	PHE	0	-0.051	-0.016	11.632	0.025	0.025	0.000	0.000	0.000	0.000
67	A	66	ILE	0	-0.013	-0.009	14.220	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.010	0.008	14.627	0.005	0.005	0.000	0.000	0.000	0.000
69	A	68	TRP	0	0.029	-0.006	17.720	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.858	-0.930	20.211	-0.356	-0.356	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.021	0.002	20.030	-0.035	-0.035	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.853	0.911	18.781	0.410	0.410	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.022	0.021	17.808	-0.074	-0.074	0.000	0.000	0.000	0.000
74	A	73	ILE	0	0.004	0.004	14.881	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.041	-0.033	13.927	-0.082	-0.082	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.006	-0.015	13.460	-0.213	-0.213	0.000	0.000	0.000	0.000
77	A	76	TYR	0	-0.063	-0.047	8.711	-0.156	-0.156	0.000	0.000	0.000	0.000
78	A	77	LEU	0	0.034	0.009	9.525	-0.204	-0.204	0.000	0.000	0.000	0.000
79	A	78	VAL	0	-0.016	-0.003	8.275	-0.620	-0.620	0.000	0.000	0.000	0.000
80	A	79	ASN	0	-0.029	-0.020	7.732	-0.464	-0.464	0.000	0.000	0.000	0.000
81	A	80	ALA	0	-0.049	-0.003	5.973	0.286	0.286	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.048	-0.066	3.697	-0.873	0.143	0.014	-0.234	-0.796	-0.001
83	A	82	GLY	0	0.012	0.025	4.256	-1.714	-1.479	0.000	-0.047	-0.188	0.000
84	A	83	LYS	1	0.767	0.873	1.956	0.984	2.064	1.675	-1.265	-1.490	0.004
85	A	84	ASP	-1	-0.831	-0.891	3.029	-1.593	-1.705	-0.002	0.396	-0.283	-0.001
86	A	85	ASP	-1	-0.830	-0.905	6.212	-1.449	-1.449	0.000	0.000	0.000	0.000
87	A	86	SER	0	-0.038	-0.036	9.212	0.542	0.542	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.037	0.017	10.812	0.307	0.307	0.000	0.000	0.000	0.000
89	A	88	TYR	0	-0.086	-0.092	11.794	0.260	0.260	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.065	0.061	12.156	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.895	0.912	8.551	1.466	1.466	0.000	0.000	0.000	0.000
92	A	91	ASN	0	-0.037	-0.001	13.780	0.160	0.160	0.000	0.000	0.000	0.000
93	A	92	PRO	0	0.073	0.026	16.956	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.953	0.971	19.875	0.270	0.270	0.000	0.000	0.000	0.000
95	A	94	GLN	0	0.019	0.001	17.410	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.817	0.907	12.421	0.968	0.968	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.025	0.015	18.743	0.005	0.005	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.016	-0.002	22.434	0.024	0.024	0.000	0.000	0.000	0.000
99	A	98	ILE	0	0.046	0.024	16.772	0.015	0.015	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.771	-0.871	19.593	-0.607	-0.607	0.000	0.000	0.000	0.000
101	A	100	GLN	0	-0.023	0.004	21.913	0.028	0.028	0.000	0.000	0.000	0.000
102	A	101	ARG	1	0.879	0.943	23.093	0.463	0.463	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.014	0.011	18.615	0.017	0.017	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.061	-0.049	23.330	0.050	0.050	0.000	0.000	0.000	0.000
105	A	104	PHE	0	-0.020	-0.001	26.396	0.027	0.027	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.745	-0.857	25.081	-0.464	-0.464	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.028	-0.013	25.341	0.018	0.018	0.000	0.000	0.000	0.000
108	A	107	GLY	0	-0.001	-0.005	27.919	0.024	0.024	0.000	0.000	0.000	0.000
109	A	108	THR	0	-0.073	-0.046	30.798	0.030	0.030	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.003	0.012	28.541	0.014	0.014	0.000	0.000	0.000	0.000
111	A	110	TYR	0	0.080	0.022	28.715	0.009	0.009	0.000	0.000	0.000	0.000
112	A	111	LEU	0	0.016	0.019	30.863	0.017	0.017	0.000	0.000	0.000	0.000
113	A	112	ARG	1	0.807	0.872	33.682	0.244	0.244	0.000	0.000	0.000	0.000
114	A	113	TYR	0	0.044	0.042	32.011	0.009	0.009	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.034	-0.009	31.661	0.012	0.012	0.000	0.000	0.000	0.000
116	A	115	ASN	0	-0.053	-0.030	35.421	0.026	0.026	0.000	0.000	0.000	0.000
117	A	116	LEU	0	0.019	0.026	38.406	0.012	0.012	0.000	0.000	0.000	0.000
118	A	117	TYR	0	0.106	0.028	36.664	0.008	0.008	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.071	-0.037	36.586	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.036	-0.031	38.395	0.006	0.006	0.000	0.000	0.000	0.000
121	A	120	ILE	0	0.002	0.017	41.386	0.007	0.007	0.000	0.000	0.000	0.000
122	A	121	LEU	0	-0.040	-0.008	35.904	0.004	0.004	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.043	-0.027	34.516	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.815	0.914	40.645	0.165	0.165	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.026	0.044	43.779	0.008	0.008	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.893	-0.955	45.150	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	126	ALA	0	0.000	-0.013	46.037	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	TYR	0	0.017	-0.001	41.556	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.873	-0.939	44.885	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	129	GLN	0	-0.001	-0.017	45.224	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.904	-0.945	44.758	-0.169	-0.169	0.000	0.000	0.000	0.000
132	A	131	LYS	1	0.893	0.935	41.660	0.161	0.161	0.000	0.000	0.000	0.000
133	A	132	ALA	0	-0.009	-0.002	41.075	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.879	-0.934	41.798	-0.171	-0.171	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.804	0.898	39.699	0.173	0.173	0.000	0.000	0.000	0.000
136	A	135	PHE	0	0.015	0.003	33.588	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.779	-0.889	36.945	-0.240	-0.240	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.795	-0.868	38.666	-0.203	-0.203	0.000	0.000	0.000	0.000
139	A	138	ALA	0	-0.056	-0.036	33.978	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.005	0.008	33.033	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.057	0.029	34.735	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	141	TRP	0	-0.054	-0.032	34.019	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.020	0.016	28.030	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	143	ASN	0	0.057	0.016	31.017	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.029	-0.013	33.280	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.059	-0.036	28.653	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.027	-0.012	26.638	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.921	-0.939	29.783	-0.276	-0.276	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.034	-0.018	31.182	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.866	0.940	25.691	0.377	0.377	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.041	0.013	23.744	0.011	0.011	0.000	0.000	0.000	0.000
152	A	151	PHE	0	0.051	0.012	21.745	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.016	0.009	22.704	0.034	0.034	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.010	-0.014	20.517	0.043	0.043	0.000	0.000	0.000	0.000
155	A	154	GLY	0	-0.032	-0.017	22.265	0.012	0.012	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.876	-0.953	21.075	-0.493	-0.493	0.000	0.000	0.000	0.000
157	A	156	ASN	0	-0.025	-0.009	16.730	0.019	0.019	0.000	0.000	0.000	0.000
158	A	157	MET	0	-0.004	0.016	16.230	0.067	0.067	0.000	0.000	0.000	0.000
159	A	158	THR	0	-0.011	-0.015	15.810	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	159	VAL	0	0.051	0.000	14.143	0.046	0.046	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.007	-0.005	16.825	0.076	0.076	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.741	-0.875	19.950	-0.662	-0.662	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.011	0.009	15.730	0.058	0.058	0.000	0.000	0.000	0.000
164	A	163	THR	0	-0.033	-0.033	20.055	0.048	0.048	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.050	-0.010	22.223	0.053	0.053	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.007	-0.011	22.918	0.047	0.047	0.000	0.000	0.000	0.000
167	A	166	VAL	0	0.004	0.028	23.441	0.035	0.035	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.038	-0.023	26.154	0.040	0.040	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.021	-0.012	28.632	0.028	0.028	0.000	0.000	0.000	0.000
170	A	169	THR	0	0.029	-0.001	26.669	0.025	0.025	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.001	0.010	29.178	0.024	0.024	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.016	-0.003	31.970	0.018	0.018	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.896	-0.943	32.888	-0.301	-0.301	0.000	0.000	0.000	0.000
174	A	173	ALA	0	-0.021	-0.002	33.362	0.014	0.014	0.000	0.000	0.000	0.000
175	A	174	PHE	0	-0.083	-0.056	34.199	0.014	0.014	0.000	0.000	0.000	0.000
176	A	175	GLY	0	-0.011	0.016	37.895	0.015	0.015	0.000	0.000	0.000	0.000
177	A	176	TYR	0	-0.089	-0.052	36.991	0.011	0.011	0.000	0.000	0.000	0.000
178	A	177	ASP	-1	-0.822	-0.880	37.693	-0.242	-0.242	0.000	0.000	0.000	0.000
179	A	178	PHE	0	0.004	-0.025	32.683	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.078	-0.069	36.745	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.008	-0.005	38.433	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.020	0.007	35.613	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.811	-0.906	35.427	-0.262	-0.262	0.000	0.000	0.000	0.000
184	A	183	ASN	0	-0.068	-0.037	31.885	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	184	ILE	0	0.028	0.017	30.807	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.013	0.019	30.940	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.840	0.899	31.358	0.268	0.268	0.000	0.000	0.000	0.000
188	A	187	TRP	0	-0.058	-0.034	23.984	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	188	PHE	0	0.032	0.021	26.659	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.827	-0.909	27.335	-0.403	-0.403	0.000	0.000	0.000	0.000
191	A	190	ARG	1	0.846	0.935	24.153	0.457	0.457	0.000	0.000	0.000	0.000
192	A	191	THR	0	0.018	-0.014	21.749	-0.059	-0.059	0.000	0.000	0.000	0.000
193	A	192	LYS	1	0.853	0.939	22.579	0.339	0.339	0.000	0.000	0.000	0.000
194	A	193	LYS	1	0.871	0.935	23.711	0.402	0.402	0.000	0.000	0.000	0.000
195	A	194	MET	0	-0.073	-0.029	18.271	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.034	-0.002	17.736	-0.103	-0.103	0.000	0.000	0.000	0.000
197	A	196	GLU	-1	-0.939	-0.957	19.965	-0.507	-0.507	0.000	0.000	0.000	0.000
198	A	197	PRO	0	-0.056	-0.024	18.135	0.027	0.027	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.051	-0.028	12.768	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	199	GLY	0	0.042	0.017	17.750	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.006	-0.031	20.543	0.031	0.031	0.000	0.000	0.000	0.000
202	A	201	ASP	-1	-0.881	-0.962	22.941	-0.359	-0.359	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.815	-0.867	21.287	-0.602	-0.602	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.027	-0.003	19.008	0.019	0.019	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.718	-0.853	23.508	-0.476	-0.476	0.000	0.000	0.000	0.000
206	A	205	VAL	0	-0.019	0.000	25.410	0.041	0.041	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.032	-0.028	27.118	0.044	0.044	0.000	0.000	0.000	0.000
208	A	207	GLY	0	0.027	0.010	27.474	0.027	0.027	0.000	0.000	0.000	0.000
209	A	208	ALA	0	0.007	-0.007	28.600	0.026	0.026	0.000	0.000	0.000	0.000
210	A	209	LYS	1	0.938	0.974	30.802	0.354	0.354	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.049	-0.018	29.937	0.017	0.017	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.023	-0.006	31.232	0.017	0.017	0.000	0.000	0.000	0.000
213	A	212	ALA	0	0.028	0.007	34.695	0.014	0.014	0.000	0.000	0.000	0.000
214	A	213	SER	0	-0.103	-0.042	37.028	0.016	0.016	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.052	-0.019	36.030	0.011	0.011	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.033	0.012	39.316	0.011	0.011	0.000	0.000	0.000	0.000

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