FMO DATABASE

FMODB ID: 4JGQN

Calculation Name: 4HYE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HYE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DNC2

Base Structure: X-ray

Registration Date: 2023-09-23

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2197556.303757
FMO2-HF: Nuclear repulsion	2118248.063815
FMO2-HF: Total energy	-79308.239942
FMO2-MP2: Total energy	-79537.038083

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.
-231.254	-227.595	23.785	-12.893	-14.551	-0.139

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 : 1 / q_Mulliken : 0.829 / q_NPA : 0.904

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	LYS	1	0.863	0.943	3.718	41.915	43.705	-0.004	-0.890	-0.896	0.002
4	A	3	VAL	0	-0.017	-0.020	6.880	1.284	1.284	0.000	0.000	0.000	0.000
5	A	4	LEU	0	0.008	0.015	9.490	1.593	1.593	0.000	0.000	0.000	0.000
6	A	5	VAL	0	-0.002	-0.006	13.232	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	6	ALA	0	-0.004	-0.001	15.644	0.820	0.820	0.000	0.000	0.000	0.000
8	A	7	GLH	0	0.006	-0.037	19.315	0.353	0.353	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.822	-0.900	21.664	-11.529	-11.529	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.016	-0.013	24.657	0.105	0.105	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.044	0.004	23.043	-0.608	-0.608	0.000	0.000	0.000	0.000
12	A	11	MET	0	0.003	0.020	22.256	-0.319	-0.319	0.000	0.000	0.000	0.000
13	A	12	LEU	0	0.004	0.004	20.633	-0.398	-0.398	0.000	0.000	0.000	0.000
14	A	13	ARG	1	0.821	0.895	18.298	13.205	13.205	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.862	-0.921	17.447	-16.297	-16.297	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.024	0.012	17.069	-0.900	-0.900	0.000	0.000	0.000	0.000
17	A	16	MET	0	-0.001	-0.007	15.436	-0.550	-0.550	0.000	0.000	0.000	0.000
18	A	17	CYS	0	-0.010	-0.002	12.974	-1.550	-1.550	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.042	-0.002	12.330	-1.533	-1.533	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.009	-0.013	13.078	-0.943	-0.943	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.013	-0.005	9.302	-1.569	-1.569	0.000	0.000	0.000	0.000
22	A	21	THR	0	-0.027	-0.032	8.186	-3.085	-3.085	0.000	0.000	0.000	0.000
23	A	22	LEU	0	-0.046	-0.012	8.902	-0.602	-0.602	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.044	-0.019	6.848	-0.647	-0.647	0.000	0.000	0.000	0.000
25	A	24	PRO	0	0.017	0.004	5.429	-2.502	-2.502	0.000	0.000	0.000	0.000
26	A	25	ASP	-1	-0.812	-0.910	1.865	-112.225	-110.556	12.296	-6.917	-7.047	-0.082
27	A	26	VAL	0	-0.055	-0.014	1.971	-17.329	-18.193	9.040	-3.860	-4.317	-0.053
28	A	27	GLU	-1	-0.871	-0.903	1.921	-38.290	-37.756	2.444	-1.065	-1.913	-0.005
29	A	28	SER	0	-0.002	-0.014	3.706	6.017	6.302	0.009	-0.103	-0.192	-0.001
30	A	29	VAL	0	-0.002	-0.001	7.198	-1.313	-1.313	0.000	0.000	0.000	0.000
31	A	30	LEU	0	-0.003	0.011	10.209	1.806	1.806	0.000	0.000	0.000	0.000
32	A	31	GLN	0	-0.003	-0.010	13.614	0.796	0.796	0.000	0.000	0.000	0.000
33	A	32	ALA	0	0.006	0.005	16.954	0.505	0.505	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.814	0.868	19.923	12.649	12.649	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.017	-0.014	23.225	0.471	0.471	0.000	0.000	0.000	0.000
36	A	35	GLY	0	0.114	0.052	22.849	-0.488	-0.488	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.010	-0.001	23.214	0.018	0.018	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.804	-0.887	21.447	-12.932	-12.932	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.033	0.007	19.084	-0.440	-0.440	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.002	0.014	19.310	-0.555	-0.555	0.000	0.000	0.000	0.000
41	A	40	GLN	0	-0.041	-0.022	21.046	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.010	-0.006	16.989	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.032	0.010	15.092	-0.498	-0.498	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.896	-0.947	17.624	-12.192	-12.192	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.744	0.866	18.419	13.587	13.587	0.000	0.000	0.000	0.000
46	A	45	GLU	-1	-0.901	-0.924	12.482	-19.258	-19.258	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.035	-0.010	10.162	0.096	0.096	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.006	-0.013	10.069	-1.436	-1.436	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.785	-0.871	5.543	-37.745	-37.745	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.022	-0.021	6.480	1.666	1.666	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.009	0.009	10.074	0.055	0.055	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.006	0.000	11.383	0.714	0.714	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.012	-0.010	14.991	0.728	0.728	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.735	-0.831	18.785	-12.660	-12.660	0.000	0.000	0.000	0.000
55	A	54	VAL	0	-0.020	-0.016	22.016	0.217	0.217	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.925	-0.971	24.724	-9.753	-9.753	0.000	0.000	0.000	0.000
57	A	56	MET	0	-0.017	0.004	21.707	-0.453	-0.453	0.000	0.000	0.000	0.000
58	A	57	PRO	0	0.020	0.018	27.023	0.319	0.319	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.038	-0.024	28.068	-0.330	-0.330	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.853	0.922	26.308	10.564	10.564	0.000	0.000	0.000	0.000
61	A	60	THR	0	0.025	-0.005	26.251	-0.433	-0.433	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.044	0.008	22.254	-0.180	-0.180	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.021	-0.011	22.139	-0.416	-0.416	0.000	0.000	0.000	0.000
64	A	63	GLU	-1	-0.777	-0.872	24.483	-10.509	-10.509	0.000	0.000	0.000	0.000
65	A	64	VAL	0	-0.049	-0.002	19.735	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.009	-0.003	19.385	-0.370	-0.370	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.797	-0.876	21.160	-11.028	-11.028	0.000	0.000	0.000	0.000
68	A	67	TRP	0	0.022	0.015	19.786	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.004	-0.001	16.789	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.779	0.888	16.528	15.881	15.881	0.000	0.000	0.000	0.000
71	A	70	SER	0	-0.067	-0.068	22.329	0.159	0.159	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.885	-0.916	22.410	-11.012	-11.012	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.798	0.892	21.337	11.302	11.302	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.014	0.020	16.761	-0.360	-0.360	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.958	-0.985	13.624	-18.401	-18.401	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.069	-0.025	12.238	-0.633	-0.633	0.000	0.000	0.000	0.000
77	A	76	LYS	1	0.839	0.931	10.766	22.175	22.175	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.034	-0.026	12.867	-0.374	-0.374	0.000	0.000	0.000	0.000
79	A	78	VAL	0	0.003	0.000	12.555	0.579	0.579	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.006	0.003	15.671	0.229	0.229	0.000	0.000	0.000	0.000
81	A	80	VAL	0	-0.004	0.005	17.753	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	81	THR	0	0.026	0.001	20.478	0.759	0.759	0.000	0.000	0.000	0.000
83	A	82	THR	0	0.024	0.004	24.230	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	83	PHE	0	0.063	0.010	27.238	0.168	0.168	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.761	0.898	30.371	9.397	9.397	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.883	0.921	28.439	10.625	10.625	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.033	0.034	27.870	-0.175	-0.175	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.033	0.015	28.625	-0.203	-0.203	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.010	-0.004	28.100	0.235	0.235	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.002	0.010	23.714	-0.215	-0.215	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.793	-0.877	26.837	-9.737	-9.737	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.792	0.851	27.841	10.396	10.396	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.027	0.009	23.267	-0.216	-0.216	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.015	-0.004	23.728	-0.481	-0.481	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.783	0.880	25.358	9.360	9.360	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.008	0.009	24.141	0.027	0.027	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.027	0.009	22.355	-0.516	-0.516	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.035	-0.001	18.729	-0.786	-0.786	0.000	0.000	0.000	0.000
99	A	98	ASP	-1	-0.766	-0.869	14.999	-18.015	-18.015	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.017	-0.002	15.759	-0.163	-0.163	0.000	0.000	0.000	0.000
101	A	100	TYR	0	-0.035	-0.029	17.521	0.282	0.282	0.000	0.000	0.000	0.000
102	A	101	VAL	0	0.030	0.013	17.225	0.499	0.499	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.001	-0.010	20.514	0.387	0.387	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.793	0.869	20.434	12.205	12.205	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.992	-0.978	20.777	-13.569	-13.569	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.853	0.902	16.151	17.586	17.586	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.019	-0.030	17.216	-0.543	-0.543	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.031	0.001	11.339	-0.354	-0.354	0.000	0.000	0.000	0.000
109	A	108	ALA	0	0.021	0.014	12.557	-1.864	-1.864	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.815	-0.877	12.788	-18.204	-18.204	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.020	-0.004	12.503	-0.480	-0.480	0.000	0.000	0.000	0.000
112	A	111	MET	0	0.029	0.005	5.812	-0.402	-0.402	0.000	0.000	0.000	0.000
113	A	112	GLN	0	-0.010	0.013	8.919	-2.735	-2.735	0.000	0.000	0.000	0.000
114	A	113	THR	0	0.006	-0.029	11.163	-0.112	-0.112	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.032	-0.026	7.644	0.401	0.401	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.029	-0.012	3.482	1.856	2.101	0.000	-0.058	-0.186	0.000
117	A	116	THR	0	-0.003	0.003	7.938	1.368	1.368	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.051	-0.027	10.276	1.370	1.370	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.028	0.013	5.075	1.077	1.077	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.863	-0.887	9.072	-25.426	-25.426	0.000	0.000	0.000	0.000
121	A	120	GLY	0	-0.028	-0.017	11.090	2.114	2.114	0.000	0.000	0.000	0.000
122	A	121	ARG	1	0.728	0.826	11.938	24.067	24.067	0.000	0.000	0.000	0.000
123	A	122	LYS	1	0.850	0.932	15.340	15.072	15.072	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.779	-0.856	15.331	-19.024	-19.024	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.041	-0.032	18.054	0.199	0.199	0.000	0.000	0.000	0.000
126	A	125	SER	0	0.015	-0.009	21.525	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	126	PRO	0	0.020	0.018	21.917	0.608	0.608	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.771	-0.873	23.687	-12.772	-12.772	0.000	0.000	0.000	0.000
129	A	128	LEU	0	-0.050	-0.032	23.792	0.545	0.545	0.000	0.000	0.000	0.000
130	A	129	MET	0	-0.055	-0.019	25.180	0.434	0.434	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.907	-0.948	28.317	-9.537	-9.537	0.000	0.000	0.000	0.000
132	A	131	MET	0	-0.005	0.007	30.343	0.532	0.532	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.059	-0.043	29.833	0.370	0.370	0.000	0.000	0.000	0.000
134	A	133	MET	0	-0.055	-0.011	32.410	0.241	0.241	0.000	0.000	0.000	0.000
135	A	134	THR	0	-0.036	-0.024	34.269	0.345	0.345	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.857	0.943	33.609	9.428	9.428	0.000	0.000	0.000	0.000
137	A	136	PRO	0	0.004	0.009	37.359	0.004	0.004	0.000	0.000	0.000	0.000
138	A	137	ASN	0	0.032	-0.005	40.184	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	138	PRO	0	0.005	0.021	40.307	0.194	0.194	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.049	-0.019	42.178	0.194	0.194	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.022	-0.026	45.427	0.077	0.077	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.887	-0.958	48.433	-6.182	-6.182	0.000	0.000	0.000	0.000
143	A	142	GLN	0	0.032	0.015	50.287	-0.052	-0.052	0.000	0.000	0.000	0.000
144	A	143	GLU	-1	-0.800	-0.856	46.903	-6.694	-6.694	0.000	0.000	0.000	0.000
145	A	144	ILE	0	0.034	0.015	44.812	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.012	-0.004	46.841	-0.066	-0.066	0.000	0.000	0.000	0.000
147	A	146	VAL	0	0.005	-0.004	47.883	0.008	0.008	0.000	0.000	0.000	0.000
148	A	147	LEU	0	0.009	0.005	41.957	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	148	LYS	1	0.902	0.952	45.034	6.810	6.810	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.012	0.004	46.765	0.079	0.079	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.027	-0.029	43.409	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	151	ALA	0	-0.017	-0.011	42.600	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.822	0.918	43.515	6.156	6.156	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.015	0.008	45.788	0.117	0.117	0.000	0.000	0.000	0.000
155	A	154	LEU	0	-0.051	0.008	46.925	0.071	0.071	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.007	-0.038	49.131	-0.101	-0.101	0.000	0.000	0.000	0.000
157	A	156	ASN	0	0.046	-0.012	50.235	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	157	GLN	0	-0.029	0.000	52.710	0.030	0.030	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.754	-0.843	53.499	-5.908	-5.908	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.015	-0.005	49.444	0.025	0.025	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.029	-0.016	53.926	0.032	0.032	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.832	-0.908	56.994	-5.257	-5.257	0.000	0.000	0.000	0.000
163	A	162	GLN	0	-0.001	-0.002	54.522	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	163	LEU	0	-0.034	-0.014	52.874	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	164	TYR	0	-0.026	0.002	57.281	0.081	0.081	0.000	0.000	0.000	0.000
166	A	165	LEU	0	-0.022	0.002	56.021	0.033	0.033	0.000	0.000	0.000	0.000
167	A	166	SER	0	0.052	0.032	59.784	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	167	ASN	0	0.042	-0.003	56.302	-0.175	-0.175	0.000	0.000	0.000	0.000
169	A	168	GLY	0	0.016	0.001	55.747	-0.110	-0.110	0.000	0.000	0.000	0.000
170	A	169	THR	0	0.010	0.001	55.607	-0.079	-0.079	0.000	0.000	0.000	0.000
171	A	170	ILE	0	0.036	0.029	51.692	-0.118	-0.118	0.000	0.000	0.000	0.000
172	A	171	ARG	1	0.858	0.924	51.465	5.738	5.738	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.029	0.029	50.738	-0.181	-0.181	0.000	0.000	0.000	0.000
174	A	173	TYR	0	0.017	0.005	50.483	-0.098	-0.098	0.000	0.000	0.000	0.000
175	A	174	VAL	0	0.004	-0.006	46.166	-0.141	-0.141	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.019	-0.015	46.081	-0.177	-0.177	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.028	-0.013	46.045	-0.152	-0.152	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.009	-0.004	43.225	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.010	-0.012	41.519	-0.157	-0.157	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.010	0.008	40.867	-0.262	-0.262	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.790	0.868	41.160	6.693	6.693	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.055	-0.020	38.168	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.855	-0.931	34.484	-9.271	-9.271	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.039	0.001	36.469	-0.203	-0.203	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.038	0.016	37.298	0.198	0.198	0.000	0.000	0.000	0.000
186	A	185	ASN	0	-0.032	-0.030	37.494	0.264	0.264	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.896	0.924	40.414	6.638	6.638	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.039	0.015	38.508	0.077	0.077	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.749	-0.855	33.735	-9.202	-9.202	0.000	0.000	0.000	0.000
190	A	189	ALA	0	0.027	0.017	36.901	-0.131	-0.131	0.000	0.000	0.000	0.000
191	A	190	ALA	0	0.007	0.001	39.242	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	191	ASN	0	0.007	0.000	34.535	0.109	0.109	0.000	0.000	0.000	0.000
193	A	192	ILE	0	0.023	0.018	33.823	-0.097	-0.097	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.021	0.017	35.461	-0.101	-0.101	0.000	0.000	0.000	0.000
195	A	194	LYS	1	0.851	0.912	34.226	8.930	8.930	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.855	-0.920	31.672	-9.668	-9.668	0.000	0.000	0.000	0.000
197	A	196	SER	0	-0.040	-0.022	33.420	-0.258	-0.258	0.000	0.000	0.000	0.000
198	A	197	GLY	0	0.015	0.021	34.908	0.097	0.097	0.000	0.000	0.000	0.000
199	A	198	TRP	0	-0.012	-0.010	37.412	0.235	0.235	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.059	-0.019	40.246	0.429	0.429	0.000	0.000	0.000	0.000

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