FMO DATABASE

FMODB ID: ZN6MN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2016486.571834
FMO2-HF: Nuclear repulsion	1939402.926107
FMO2-HF: Total energy	-77083.645727
FMO2-MP2: Total energy	-77307.750992

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.
-15.684	-7.504	3.714	-4.131	-7.763	-0.011

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 : -0.017 / q_NPA : -0.022

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	0.865	0.949	3.806	-2.079	-0.458	-0.018	-0.864	-0.738	0.002
4	A	8	PRO	0	-0.040	-0.018	6.815	0.735	0.735	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.030	-0.022	9.490	-0.093	-0.093	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.009	-0.001	12.989	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.012	0.001	15.931	0.029	0.029	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.034	-0.002	19.308	-0.064	-0.064	0.000	0.000	0.000	0.000
9	A	13	HIS	0	-0.058	0.009	21.729	0.048	0.048	0.000	0.000	0.000	0.000
10	A	14	PRO	0	0.044	-0.005	24.993	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.062	0.018	26.258	0.030	0.030	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.004	-0.005	24.339	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.019	0.013	26.471	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.047	-0.020	27.782	0.012	0.012	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.826	0.898	31.034	0.016	0.016	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.111	0.012	33.335	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.897	-0.893	34.379	-0.086	-0.086	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.895	-0.940	31.805	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.070	-0.045	27.851	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	24	VAL	0	0.006	0.009	24.770	0.021	0.021	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.013	-0.014	21.267	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.017	-0.005	18.539	0.029	0.029	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.019	-0.007	16.972	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.015	0.003	11.878	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	29	TRP	0	-0.007	0.001	11.857	0.014	0.014	0.000	0.000	0.000	0.000
26	A	30	SER	0	0.012	-0.008	7.784	0.408	0.408	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.765	-0.845	8.636	3.096	3.096	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.016	0.006	4.942	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	33	ARG	1	0.946	0.974	7.446	-1.380	-1.380	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.027	-0.007	2.338	-1.321	-0.562	0.949	-0.495	-1.213	0.004
31	A	35	GLN	0	-0.002	-0.013	6.587	0.229	0.229	0.000	0.000	0.000	0.000
32	A	36	HIS	0	0.031	0.000	7.958	0.477	0.477	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.033	-0.011	8.138	-0.555	-0.555	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.014	-0.008	9.391	0.064	0.064	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.007	0.002	11.717	0.028	0.028	0.000	0.000	0.000	0.000
36	A	40	HIS	0	-0.005	0.009	14.184	0.067	0.067	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.866	0.935	15.671	0.471	0.471	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.868	-0.945	18.761	-0.654	-0.654	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.014	-0.001	20.435	0.059	0.059	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.795	0.900	24.145	0.210	0.210	0.000	0.000	0.000	0.000
41	A	45	PHE	0	0.041	0.042	25.107	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.771	0.884	18.906	0.669	0.669	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.842	-0.905	20.565	-0.573	-0.573	0.000	0.000	0.000	0.000
44	A	48	THR	0	-0.092	-0.071	14.266	-0.099	-0.099	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.028	0.030	15.949	0.045	0.045	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.011	-0.026	12.072	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.005	0.011	13.370	0.141	0.141	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.019	0.001	12.574	-0.108	-0.108	0.000	0.000	0.000	0.000
49	A	53	GLY	0	0.001	-0.007	11.681	0.091	0.091	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.817	-0.888	12.694	0.105	0.105	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.055	-0.060	10.894	0.238	0.238	0.000	0.000	0.000	0.000
52	A	56	HIS	0	-0.047	-0.013	15.229	0.048	0.048	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.882	-0.961	16.688	0.778	0.778	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.003	0.004	14.728	0.010	0.010	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.045	-0.017	12.888	0.231	0.231	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.023	0.005	9.556	-0.234	-0.234	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.786	0.855	12.006	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.033	0.038	13.091	-0.092	-0.092	0.000	0.000	0.000	0.000
59	A	63	ASN	0	0.005	-0.004	14.731	0.042	0.042	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.043	0.023	13.522	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	65	SER	0	0.010	0.004	19.226	0.048	0.048	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.025	-0.005	20.944	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.036	0.021	24.580	0.030	0.030	0.000	0.000	0.000	0.000
64	A	68	PRO	0	-0.003	-0.012	27.873	0.004	0.004	0.000	0.000	0.000	0.000
65	A	69	MET	0	-0.034	0.014	26.530	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	70	MET	0	0.043	0.014	30.177	0.013	0.013	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.069	0.005	30.205	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.910	-0.962	29.065	-0.254	-0.254	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.021	0.001	25.452	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.011	0.025	24.981	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.018	-0.016	24.139	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.050	-0.037	18.970	0.018	0.018	0.000	0.000	0.000	0.000
73	A	77	TYR	0	0.004	0.001	17.632	-0.089	-0.089	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.945	0.973	13.143	0.639	0.639	0.000	0.000	0.000	0.000
75	A	80	TYR	0	0.003	-0.005	7.071	0.169	0.169	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.067	0.034	6.001	0.610	0.610	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.006	-0.005	3.541	-2.527	-2.183	0.007	-0.116	-0.236	0.000
78	A	83	VAL	0	0.013	-0.002	3.252	1.639	2.011	0.014	-0.063	-0.323	-0.001
79	A	84	THR	0	0.046	0.006	5.382	-0.224	-0.206	-0.001	0.000	-0.017	0.000
80	A	85	HIS	0	-0.029	0.015	6.525	-0.615	-0.615	0.000	0.000	0.000	0.000
81	A	86	SER	0	0.017	-0.008	6.356	-0.290	-0.290	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.004	0.013	6.053	-1.328	-1.328	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.024	0.006	7.623	0.071	0.071	0.000	0.000	0.000	0.000
84	A	89	GLN	0	-0.033	0.007	2.863	-0.565	0.223	0.058	-0.193	-0.653	0.001
85	A	90	LEU	0	-0.021	-0.025	2.880	-7.498	-5.299	0.114	-1.379	-0.933	-0.015
86	A	91	SER	0	0.019	0.028	2.640	-7.306	-4.639	2.513	-2.167	-3.014	-0.003
87	A	92	ALA	0	-0.032	-0.014	3.372	0.649	0.061	0.078	1.146	-0.636	0.001
88	A	93	PRO	0	0.015	-0.002	5.742	0.500	0.500	0.000	0.000	0.000	0.000
89	A	94	SER	0	0.042	0.023	9.303	0.262	0.262	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.880	-0.929	11.663	0.222	0.222	0.000	0.000	0.000	0.000
91	A	96	PRO	0	-0.045	-0.029	14.618	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.018	0.017	17.260	0.072	0.072	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.859	-0.913	19.969	-0.239	-0.239	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.045	-0.010	22.315	0.036	0.036	0.000	0.000	0.000	0.000
95	A	100	VAL	0	0.003	-0.008	25.015	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	101	ILE	0	0.064	0.054	28.664	0.009	0.009	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.071	-0.047	31.819	0.009	0.009	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.005	-0.020	35.104	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.013	0.025	34.587	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.005	-0.031	36.196	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.865	-0.912	41.837	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.832	0.920	42.974	0.009	0.009	0.000	0.000	0.000	0.000
103	A	108	PRO	0	-0.017	-0.004	41.572	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.034	-0.025	44.869	0.004	0.004	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.006	-0.011	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.031	0.008	45.347	0.004	0.004	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.050	0.001	46.170	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.008	-0.020	47.187	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.062	0.028	47.216	0.003	0.003	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.028	0.042	50.261	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.026	-0.019	48.111	0.003	0.003	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.052	-0.033	48.819	0.002	0.002	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.008	0.027	46.998	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	LEU	0	0.001	-0.010	49.600	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.031	0.001	46.762	0.001	0.001	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.047	-0.015	45.701	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.851	-0.925	46.259	0.060	0.060	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.050	-0.017	44.186	0.005	0.005	0.000	0.000	0.000	0.000
119	A	124	VAL	0	-0.020	-0.013	43.392	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.051	-0.039	42.918	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.020	0.024	40.627	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	SER	0	0.010	-0.011	42.541	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	CYS	0	-0.036	-0.007	38.309	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.004	-0.002	44.165	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	130	SER	0	0.081	0.037	45.189	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.962	0.988	47.039	0.029	0.029	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.004	0.003	44.784	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.009	-0.024	43.170	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	TYR	0	-0.060	-0.031	40.132	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.780	-0.894	37.316	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	136	MET	0	-0.091	-0.040	32.730	0.008	0.008	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.011	-0.028	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.052	-0.025	31.160	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.014	-0.009	34.710	0.000	0.000	0.000	0.000	0.000	0.000
135	A	140	SER	0	0.024	-0.030	32.743	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.780	0.875	34.189	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.768	-0.872	34.454	0.065	0.065	0.000	0.000	0.000	0.000
138	A	143	GLY	0	-0.038	-0.005	32.371	0.009	0.009	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.935	-0.953	30.990	0.159	0.159	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.030	-0.019	27.131	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	146	HIS	0	0.003	0.010	23.218	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.819	-0.862	28.415	0.048	0.048	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.922	0.965	29.642	-0.079	-0.079	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.958	0.991	27.243	0.041	0.041	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.022	-0.010	32.994	0.009	0.009	0.000	0.000	0.000	0.000
146	A	151	SER	0	0.003	0.001	35.765	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.021	0.008	37.618	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.028	0.020	41.093	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	154	PRO	0	-0.082	-0.078	42.931	0.002	0.002	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.901	0.972	45.775	0.056	0.056	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.061	0.040	49.518	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	ASN	0	0.016	0.008	52.026	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.053	-0.028	52.360	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.009	-0.023	49.184	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	PHE	0	-0.003	0.034	44.190	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	GLN	0	-0.002	-0.008	44.463	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.022	0.011	39.908	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.809	-0.875	42.051	0.015	0.015	0.000	0.000	0.000	0.000
159	A	164	PHE	0	-0.043	-0.046	35.957	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PRO	0	0.001	-0.017	38.741	0.004	0.004	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.051	-0.017	37.907	0.006	0.006	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.022	0.027	38.894	0.010	0.010	0.000	0.000	0.000	0.000
163	A	168	PRO	0	-0.014	-0.008	40.174	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.003	-0.028	41.352	0.007	0.007	0.000	0.000	0.000	0.000
165	A	170	THR	0	0.002	0.007	37.848	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	HIS	0	0.013	0.011	38.605	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	172	GLY	0	0.022	-0.001	41.626	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.006	-0.011	40.358	0.010	0.010	0.000	0.000	0.000	0.000
169	A	174	THR	0	0.006	0.016	40.047	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	175	TYR	0	0.023	0.008	37.811	0.007	0.007	0.000	0.000	0.000	0.000
171	A	176	ARG	1	0.832	0.880	38.112	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	178	PHE	0	0.017	0.021	35.303	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.062	0.027	38.092	0.005	0.005	0.000	0.000	0.000	0.000
174	A	180	SER	0	-0.008	-0.005	34.141	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	181	PHE	0	0.024	0.002	36.278	0.010	0.010	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.802	0.900	34.061	0.085	0.085	0.000	0.000	0.000	0.000
177	A	183	ASP	-1	-0.904	-0.957	32.962	-0.143	-0.143	0.000	0.000	0.000	0.000
178	A	184	SER	0	0.007	-0.011	31.573	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	185	PRO	0	-0.001	0.006	28.758	0.012	0.012	0.000	0.000	0.000	0.000
180	A	186	TYR	0	-0.056	-0.031	23.876	0.008	0.008	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.828	-0.899	29.663	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	188	TRP	0	-0.033	-0.025	30.144	0.014	0.014	0.000	0.000	0.000	0.000
183	A	189	SER	0	-0.008	0.007	35.386	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.046	-0.039	38.108	0.007	0.007	0.000	0.000	0.000	0.000
185	A	191	SER	0	0.045	0.010	39.219	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.030	-0.001	40.609	0.001	0.001	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.824	-0.898	42.859	0.001	0.001	0.000	0.000	0.000	0.000
188	A	194	PRO	0	-0.052	-0.030	42.702	0.002	0.002	0.000	0.000	0.000	0.000
189	A	195	LEU	0	0.009	0.014	43.240	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	LEU	0	0.001	-0.006	43.523	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.006	-0.003	43.209	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.050	-0.022	44.740	0.006	0.006	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.033	0.021	43.935	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.006	0.014	47.108	0.004	0.004	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.040	0.021	48.882	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.024	-0.010	48.009	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.018	0.011	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)