FMO DATABASE

FMODB ID: 6GNJZ

Calculation Name: 1B6U-A-Xray372

Preferred Name: Killer cell immunoglobulin-like receptor 2DL3

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1B6U

Chain ID: A

ChEMBL ID: CHEMBL3713026

UniProt ID: P43628

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	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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2017812.53081
FMO2-HF: Nuclear repulsion	1940730.580725
FMO2-HF: Total energy	-77081.950084
FMO2-MP2: Total energy	-77306.263681

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.
-14.241	-8.517	7.024	-3.957	-8.791	-0.005

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 : 0 / q_Mulliken : -0.007 / q_NPA : -0.015

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	7	LYS	1	0.965	1.009	3.806	-2.238	-0.585	-0.018	-0.870	-0.766	0.003
4	A	8	PRO	0	-0.043	-0.014	6.815	0.689	0.689	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.018	-0.018	9.117	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.017	0.003	12.918	-0.127	-0.127	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.013	0.001	15.406	0.028	0.028	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.046	-0.001	18.772	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	13	HIS	0	-0.085	-0.005	20.528	0.049	0.049	0.000	0.000	0.000	0.000
10	A	14	PRO	0	0.058	0.008	24.490	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.069	0.014	25.737	0.031	0.031	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.003	-0.004	23.898	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.033	0.001	25.980	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.013	0.005	27.541	0.010	0.010	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.852	0.921	30.607	0.000	0.000	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.087	-0.004	32.970	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.881	-0.880	34.155	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.949	-0.990	31.880	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.061	-0.032	27.487	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.014	0.011	24.261	0.020	0.020	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.027	-0.014	20.840	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	26	LEU	0	-0.003	-0.011	18.212	0.034	0.034	0.000	0.000	0.000	0.000
23	A	27	GLN	0	0.028	0.022	16.305	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.031	-0.001	11.273	-0.071	-0.071	0.000	0.000	0.000	0.000
25	A	29	TRP	0	-0.012	-0.003	11.337	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	30	SER	0	0.009	-0.006	7.768	0.423	0.423	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.809	-0.902	8.844	2.900	2.900	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.037	-0.004	4.826	0.016	0.016	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.942	0.961	7.207	-1.103	-1.103	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.080	-0.027	2.010	-1.142	-1.322	2.871	-0.953	-1.737	0.003
31	A	35	GLN	0	0.039	0.014	6.359	0.320	0.320	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.010	-0.018	7.906	0.473	0.473	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.039	0.009	8.036	-0.638	-0.638	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.009	-0.004	9.189	0.072	0.072	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.002	0.005	11.555	0.044	0.044	0.000	0.000	0.000	0.000
36	A	40	HIS	0	-0.033	-0.013	14.067	0.043	0.043	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.875	0.945	15.564	0.438	0.438	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.882	-0.971	18.796	-0.558	-0.558	0.000	0.000	0.000	0.000
39	A	43	GLY	0	-0.016	-0.019	20.370	0.058	0.058	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.873	0.940	24.087	0.187	0.187	0.000	0.000	0.000	0.000
41	A	45	PHE	0	0.028	0.037	25.182	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.888	0.956	18.865	0.655	0.655	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.851	-0.906	20.497	-0.561	-0.561	0.000	0.000	0.000	0.000
44	A	48	THR	0	-0.084	-0.064	14.165	-0.084	-0.084	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.013	0.027	15.842	0.037	0.037	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.029	-0.036	12.098	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.015	0.010	13.242	0.138	0.138	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.030	-0.006	12.418	-0.135	-0.135	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.022	-0.040	11.495	0.099	0.099	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.890	-0.932	12.471	0.044	0.044	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.037	-0.047	10.755	0.179	0.179	0.000	0.000	0.000	0.000
52	A	56	HIS	0	-0.059	-0.017	14.953	0.050	0.050	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.899	-0.967	16.313	0.726	0.726	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.004	0.005	14.740	0.016	0.016	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.038	-0.013	12.452	0.230	0.230	0.000	0.000	0.000	0.000
56	A	60	SER	0	0.008	0.020	8.669	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.841	0.886	11.628	-0.109	-0.109	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.054	0.042	12.726	-0.101	-0.101	0.000	0.000	0.000	0.000
59	A	63	ASN	0	0.023	0.012	14.386	0.057	0.057	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.044	0.020	13.120	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	65	SER	0	0.014	0.005	18.894	0.051	0.051	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.036	-0.011	20.783	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.032	0.010	24.255	0.029	0.029	0.000	0.000	0.000	0.000
64	A	68	PRO	0	-0.008	-0.006	27.571	0.007	0.007	0.000	0.000	0.000	0.000
65	A	69	MET	0	-0.046	0.008	27.215	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	70	MET	0	0.027	0.006	29.994	0.011	0.011	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.072	0.014	30.049	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.961	-0.986	28.898	-0.229	-0.229	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.041	0.011	25.301	-0.036	-0.036	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.020	0.023	24.827	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.013	-0.019	24.027	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.031	-0.009	18.735	0.022	0.022	0.000	0.000	0.000	0.000
73	A	77	TYR	0	-0.010	-0.015	17.395	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.950	0.974	13.019	0.552	0.552	0.000	0.000	0.000	0.000
75	A	80	TYR	0	0.004	-0.001	6.892	0.228	0.228	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.064	0.024	5.633	0.631	0.631	0.000	0.000	0.000	0.000
77	A	82	SER	0	0.016	0.012	3.689	-3.190	-2.714	0.011	-0.198	-0.289	-0.001
78	A	83	VAL	0	0.025	0.003	3.709	1.790	2.024	0.001	-0.032	-0.202	0.000
79	A	84	THR	0	0.028	-0.002	5.609	-0.158	-0.158	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.021	0.014	7.335	-0.483	-0.483	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.009	-0.017	6.347	-0.374	-0.374	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.010	0.003	6.131	-1.234	-1.234	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.027	0.019	7.704	0.102	0.102	0.000	0.000	0.000	0.000
84	A	89	GLN	0	-0.054	-0.003	3.153	-0.801	-0.140	0.019	-0.125	-0.556	0.000
85	A	90	LEU	0	-0.020	-0.024	2.975	-7.017	-5.031	0.070	-1.241	-0.816	-0.013
86	A	91	SER	0	0.029	0.033	2.530	-6.949	-4.511	3.923	-2.735	-3.626	0.001
87	A	92	ALA	0	-0.026	-0.010	3.241	1.427	-0.117	0.147	2.197	-0.799	0.002
88	A	93	PRO	0	-0.004	-0.013	5.855	0.455	0.455	0.000	0.000	0.000	0.000
89	A	94	SER	0	0.020	0.005	9.386	0.277	0.277	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.960	-0.975	11.576	0.364	0.364	0.000	0.000	0.000	0.000
91	A	96	PRO	0	-0.075	-0.038	14.618	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.031	0.019	17.342	0.068	0.068	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.863	-0.940	19.784	-0.170	-0.170	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.042	-0.009	21.811	0.034	0.034	0.000	0.000	0.000	0.000
95	A	100	VAL	0	0.015	0.005	24.825	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	101	ILE	0	0.080	0.060	28.484	0.008	0.008	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.090	-0.058	31.636	0.013	0.013	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.009	-0.019	34.911	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.012	0.034	34.641	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	105	TYR	0	0.039	0.000	36.272	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.905	-0.930	41.678	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.862	0.933	42.788	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	PRO	0	-0.019	-0.005	41.585	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.023	-0.021	44.746	0.004	0.004	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.001	-0.004	41.910	0.000	0.000	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.004	0.019	45.347	0.002	0.002	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.037	0.000	46.170	0.003	0.003	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.027	-0.030	47.174	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.078	0.043	47.234	0.004	0.004	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.033	0.040	50.254	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.028	-0.023	48.122	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.010	-0.012	48.819	0.001	0.001	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.011	0.025	46.752	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	LEU	0	0.031	0.001	49.600	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.017	-0.002	46.772	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.045	-0.015	45.719	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.878	-0.944	46.278	0.073	0.073	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.061	-0.018	44.225	0.006	0.006	0.000	0.000	0.000	0.000
119	A	124	VAL	0	-0.012	-0.010	43.470	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.054	-0.037	42.939	0.005	0.005	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.018	0.024	40.403	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.009	-0.006	42.556	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	CYS	0	-0.031	-0.007	38.309	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.018	0.006	44.165	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	130	SER	0	0.064	0.026	45.173	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.979	0.993	47.053	0.017	0.017	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.020	0.007	44.730	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.008	-0.019	43.524	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	TYR	0	-0.053	-0.020	39.842	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.816	-0.906	37.287	-0.059	-0.059	0.000	0.000	0.000	0.000
131	A	136	MET	0	-0.110	-0.053	32.364	0.008	0.008	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.016	-0.040	36.615	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.053	-0.029	31.716	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.012	-0.005	34.720	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	SER	0	0.054	0.017	32.624	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.847	0.945	34.169	-0.153	-0.153	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.897	-0.974	34.454	0.086	0.086	0.000	0.000	0.000	0.000
138	A	143	GLY	0	-0.036	-0.006	32.384	0.008	0.008	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.986	-1.006	30.998	0.194	0.194	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.024	-0.012	27.077	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	146	HIS	0	-0.010	0.008	23.324	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.848	-0.917	28.415	0.092	0.092	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.928	0.971	29.642	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.950	0.991	27.658	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.017	-0.017	32.994	0.008	0.008	0.000	0.000	0.000	0.000
146	A	151	SER	0	0.006	0.002	35.464	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.022	0.011	37.521	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.032	0.022	40.998	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	154	PRO	0	-0.092	-0.088	42.839	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.846	0.950	45.781	0.039	0.039	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.039	0.034	49.181	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	ASN	0	0.041	0.014	51.931	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.063	-0.025	52.459	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	THR	0	0.014	-0.009	49.157	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.032	0.047	44.466	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	161	GLN	0	0.009	0.015	44.345	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.014	0.013	39.945	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.825	-0.912	42.067	0.033	0.033	0.000	0.000	0.000	0.000
159	A	164	PHE	0	-0.068	-0.053	35.636	0.004	0.004	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.005	-0.019	38.921	0.004	0.004	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.043	-0.020	37.999	0.008	0.008	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.026	0.032	38.912	0.010	0.010	0.000	0.000	0.000	0.000
163	A	168	PRO	0	-0.025	-0.011	40.218	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.020	-0.025	41.371	0.008	0.008	0.000	0.000	0.000	0.000
165	A	170	THR	0	0.003	0.017	37.750	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	HIS	0	0.018	0.003	38.922	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	172	GLY	0	0.008	-0.007	41.626	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.011	-0.019	40.357	0.010	0.010	0.000	0.000	0.000	0.000
169	A	174	THR	0	0.016	0.018	40.074	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	175	TYR	0	0.026	0.015	37.745	0.008	0.008	0.000	0.000	0.000	0.000
171	A	176	ARG	1	0.950	0.977	38.004	-0.054	-0.054	0.000	0.000	0.000	0.000
172	A	178	PHE	0	0.021	0.014	35.093	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.061	0.030	38.092	0.005	0.005	0.000	0.000	0.000	0.000
174	A	180	SER	0	-0.036	-0.018	34.522	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	181	PHE	0	0.024	0.006	36.149	0.010	0.010	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.870	0.930	34.154	0.059	0.059	0.000	0.000	0.000	0.000
177	A	183	ASP	-1	-0.875	-0.951	33.042	-0.114	-0.114	0.000	0.000	0.000	0.000
178	A	184	SER	0	0.001	0.000	31.485	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	185	PRO	0	-0.008	0.000	28.793	0.010	0.010	0.000	0.000	0.000	0.000
180	A	186	TYR	0	-0.058	-0.035	24.503	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.876	-0.948	29.526	-0.133	-0.133	0.000	0.000	0.000	0.000
182	A	188	TRP	0	-0.009	-0.012	30.518	0.014	0.014	0.000	0.000	0.000	0.000
183	A	189	SER	0	0.002	0.001	35.225	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.048	-0.044	37.923	0.007	0.007	0.000	0.000	0.000	0.000
185	A	191	SER	0	-0.014	-0.014	38.702	0.005	0.005	0.000	0.000	0.000	0.000
186	A	192	SER	0	0.004	0.007	40.269	0.001	0.001	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.856	-0.906	42.733	0.015	0.015	0.000	0.000	0.000	0.000
188	A	194	PRO	0	-0.052	-0.030	42.774	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	LEU	0	0.025	0.017	43.244	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	196	LEU	0	0.007	-0.007	43.523	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.018	-0.009	43.297	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.052	-0.027	44.740	0.006	0.006	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.018	0.016	43.995	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.003	0.019	47.108	0.003	0.003	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.032	0.014	48.882	0.003	0.003	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.014	0.000	48.328	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.006	0.002	50.547	0.005	0.005	0.000	0.000	0.000	0.000

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