FMO DATABASE

FMODB ID: RY938

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2015070.284487
FMO2-HF: Nuclear repulsion	1937985.450834
FMO2-HF: Total energy	-77084.833653
FMO2-MP2: Total energy	-77308.819799

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.
-29.185	-21.381	11.736	-6.877	-12.667	-0.056

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 : -0.051 / q_NPA : -0.037

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	0.861	0.937	3.853	-1.372	-0.039	-0.013	-0.635	-0.685	0.002
4	A	8	PRO	0	-0.042	-0.010	6.815	0.796	0.796	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.012	-0.008	9.121	-0.250	-0.250	0.000	0.000	0.000	0.000
6	A	10	LEU	0	0.006	-0.011	12.583	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.019	0.004	15.355	0.018	0.018	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.025	0.005	18.886	-0.065	-0.065	0.000	0.000	0.000	0.000
9	A	13	HIS	0	-0.033	0.001	21.455	0.072	0.072	0.000	0.000	0.000	0.000
10	A	14	PRO	0	0.055	0.016	24.664	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.025	0.003	25.596	0.033	0.033	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.016	-0.001	24.286	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	17	LEU	0	0.001	0.018	26.285	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.003	0.013	27.200	0.010	0.010	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.827	0.901	30.381	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.043	-0.013	32.904	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.892	-0.909	34.111	-0.063	-0.063	0.000	0.000	0.000	0.000
18	A	22	GLU	-1	-0.879	-0.933	31.026	0.011	0.011	0.000	0.000	0.000	0.000
19	A	23	THR	0	-0.064	-0.049	27.072	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	24	VAL	0	-0.003	-0.002	24.026	0.027	0.027	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.014	-0.011	20.747	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.022	0.001	17.961	0.048	0.048	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.001	0.003	17.072	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	28	CYS	0	-0.028	0.006	11.356	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	29	TRP	0	0.004	-0.006	11.882	0.035	0.035	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.020	-0.018	7.706	0.601	0.601	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.706	-0.809	8.603	3.913	3.913	0.000	0.000	0.000	0.000
28	A	32	VAL	0	-0.027	0.006	4.371	-0.249	-0.028	-0.001	-0.027	-0.193	0.000
29	A	33	ARG	1	0.936	0.974	7.503	-2.064	-2.064	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.023	-0.011	2.291	-1.733	-0.829	0.931	-0.529	-1.307	0.003
31	A	35	GLN	0	-0.021	-0.014	6.617	0.066	0.066	0.000	0.000	0.000	0.000
32	A	36	HIS	0	-0.003	0.011	7.520	0.297	0.297	0.000	0.000	0.000	0.000
33	A	37	PHE	0	0.037	0.013	7.365	-0.254	-0.254	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.016	-0.011	8.940	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.001	-0.003	11.357	0.097	0.097	0.000	0.000	0.000	0.000
36	A	40	HIS	0	0.013	0.028	14.147	0.046	0.046	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.827	0.907	15.647	0.489	0.489	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.838	-0.913	19.010	-0.653	-0.653	0.000	0.000	0.000	0.000
39	A	43	GLY	0	0.001	-0.007	20.566	0.064	0.064	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.749	0.856	24.296	0.185	0.185	0.000	0.000	0.000	0.000
41	A	45	PHE	0	0.011	0.023	25.035	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.818	0.893	18.926	0.682	0.682	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.798	-0.873	20.319	-0.545	-0.545	0.000	0.000	0.000	0.000
44	A	48	THR	0	-0.094	-0.078	13.941	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.020	0.040	16.418	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	HIS	0	-0.007	-0.031	11.569	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	51	LEU	0	0.001	0.009	12.872	0.159	0.159	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.007	-0.001	12.136	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	53	GLY	0	-0.003	0.003	11.213	0.093	0.093	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.798	-0.879	12.168	0.274	0.274	0.000	0.000	0.000	0.000
51	A	55	HIS	0	-0.054	-0.054	10.465	0.395	0.395	0.000	0.000	0.000	0.000
52	A	56	HIS	0	-0.033	-0.005	15.083	-0.029	-0.029	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.871	-0.946	16.362	0.988	0.988	0.000	0.000	0.000	0.000
54	A	58	GLY	0	-0.034	-0.013	15.072	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.059	-0.030	12.780	0.291	0.291	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.023	-0.009	9.222	-0.315	-0.315	0.000	0.000	0.000	0.000
57	A	61	LYS	1	0.779	0.847	11.772	-0.205	-0.205	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.032	0.017	12.877	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	63	ASN	0	-0.002	0.003	14.477	0.051	0.051	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.042	0.017	13.010	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	65	SER	0	-0.003	0.002	18.622	0.035	0.035	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.001	0.014	20.354	-0.046	-0.046	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.041	0.038	23.831	0.035	0.035	0.000	0.000	0.000	0.000
64	A	68	PRO	0	-0.013	-0.010	27.305	0.008	0.008	0.000	0.000	0.000	0.000
65	A	69	MET	0	-0.023	0.006	25.973	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	70	MET	0	0.007	0.002	29.791	0.014	0.014	0.000	0.000	0.000	0.000
67	A	71	GLN	0	0.067	0.007	29.907	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.878	-0.945	28.754	-0.248	-0.248	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.010	0.008	25.427	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	74	ALA	0	0.012	0.030	24.973	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.049	0.010	23.919	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.064	-0.037	19.344	0.021	0.021	0.000	0.000	0.000	0.000
73	A	77	TYR	0	0.013	-0.010	17.862	-0.097	-0.097	0.000	0.000	0.000	0.000
74	A	78	ARG	1	0.932	0.965	13.480	0.555	0.555	0.000	0.000	0.000	0.000
75	A	80	TYR	0	0.015	0.007	6.772	0.250	0.250	0.000	0.000	0.000	0.000
76	A	81	GLY	0	0.071	0.032	5.575	0.556	0.556	0.000	0.000	0.000	0.000
77	A	82	SER	0	-0.027	-0.025	2.906	-3.189	-2.661	0.074	-0.222	-0.381	-0.001
78	A	83	VAL	0	0.031	0.004	3.143	2.118	2.486	0.022	-0.046	-0.345	0.000
79	A	84	THR	0	0.032	0.006	5.536	-0.535	-0.535	0.000	0.000	0.000	0.000
80	A	85	HIS	0	0.012	0.014	6.279	-0.811	-0.811	0.000	0.000	0.000	0.000
81	A	86	SER	0	-0.032	-0.021	5.935	-0.371	-0.371	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.022	0.023	5.528	-1.989	-1.989	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.041	0.020	7.213	-0.121	-0.121	0.000	0.000	0.000	0.000
84	A	89	GLN	0	-0.019	0.004	2.529	-0.869	0.687	0.297	-0.645	-1.208	0.001
85	A	90	LEU	0	-0.008	-0.005	1.947	-17.678	-16.890	5.908	-3.558	-3.138	-0.055
86	A	91	SER	0	-0.014	-0.006	2.638	-8.436	-5.340	4.427	-2.918	-4.605	-0.007
87	A	92	ALA	0	-0.004	0.001	3.503	-0.415	-1.405	0.091	1.703	-0.805	0.001
88	A	93	PRO	0	0.004	0.009	5.919	0.515	0.515	0.000	0.000	0.000	0.000
89	A	94	SER	0	0.012	-0.003	9.529	0.324	0.324	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.857	-0.914	11.688	0.395	0.395	0.000	0.000	0.000	0.000
91	A	96	PRO	0	-0.046	-0.028	14.622	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	97	LEU	0	0.016	0.009	17.605	0.070	0.070	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.852	-0.906	20.091	-0.176	-0.176	0.000	0.000	0.000	0.000
94	A	99	ILE	0	-0.058	-0.020	22.072	0.044	0.044	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.013	-0.012	24.985	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.005	0.010	28.737	0.010	0.010	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.042	-0.018	31.930	0.004	0.004	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.002	-0.024	35.115	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.032	0.003	34.721	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.012	-0.037	36.278	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.872	-0.917	42.174	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.837	0.926	43.005	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	108	PRO	0	-0.040	-0.010	41.381	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.011	-0.010	44.675	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	LEU	0	-0.036	-0.025	41.843	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.051	-0.024	45.526	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.044	-0.001	45.775	0.004	0.004	0.000	0.000	0.000	0.000
108	A	113	GLN	0	-0.008	0.010	47.128	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	114	PRO	0	0.060	0.018	47.476	0.004	0.004	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.010	0.011	49.885	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	116	PRO	0	-0.001	0.006	48.015	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	THR	0	-0.037	-0.025	48.478	0.004	0.004	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.002	0.022	47.321	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	LEU	0	0.016	-0.007	49.840	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.005	-0.006	46.857	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	GLY	0	-0.031	-0.009	45.333	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.844	-0.922	46.360	0.077	0.077	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.058	-0.031	44.631	0.006	0.006	0.000	0.000	0.000	0.000
119	A	124	VAL	0	0.005	0.008	43.550	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	125	THR	0	-0.026	-0.017	43.084	0.004	0.004	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.004	0.010	40.437	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.017	-0.031	42.915	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	CYS	0	-0.047	-0.013	38.320	0.004	0.004	0.000	0.000	0.000	0.000
124	A	129	SER	0	0.017	0.011	44.014	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	130	SER	0	0.070	0.038	45.358	0.002	0.002	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.931	0.957	47.117	0.021	0.021	0.000	0.000	0.000	0.000
127	A	132	SER	0	-0.005	0.004	44.394	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.004	-0.016	43.248	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	TYR	0	-0.049	-0.041	40.301	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.776	-0.879	37.772	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	136	MET	0	-0.064	-0.007	33.134	0.011	0.011	0.000	0.000	0.000	0.000
132	A	137	TYR	0	0.015	-0.016	36.834	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.026	-0.014	30.681	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.000	0.007	35.004	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	140	SER	0	0.034	-0.031	32.816	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.817	0.902	34.575	-0.164	-0.164	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.796	-0.883	34.492	0.105	0.105	0.000	0.000	0.000	0.000
138	A	143	GLY	0	-0.005	0.007	32.167	0.009	0.009	0.000	0.000	0.000	0.000
139	A	144	GLU	-1	-0.877	-0.924	31.470	0.193	0.193	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.044	-0.028	26.596	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	146	HIS	0	0.001	0.001	22.923	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	147	GLU	-1	-0.835	-0.878	28.171	0.100	0.100	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.870	0.932	29.815	-0.127	-0.127	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.946	0.987	26.984	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.001	-0.006	33.016	0.009	0.009	0.000	0.000	0.000	0.000
146	A	151	SER	0	-0.002	-0.022	35.511	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	152	ALA	0	-0.039	-0.013	37.480	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.029	0.021	41.121	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	154	PRO	0	-0.069	-0.067	43.259	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.894	0.962	46.017	0.051	0.051	0.000	0.000	0.000	0.000
151	A	156	VAL	0	0.058	0.043	48.871	0.000	0.000	0.000	0.000	0.000	0.000
152	A	157	ASN	0	0.008	0.006	51.390	0.001	0.001	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.025	-0.016	52.639	0.000	0.000	0.000	0.000	0.000	0.000
154	A	159	THR	0	-0.018	-0.011	49.333	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.005	0.025	44.581	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	GLN	0	-0.025	-0.021	44.681	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.039	0.019	39.985	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.810	-0.860	41.779	0.031	0.031	0.000	0.000	0.000	0.000
159	A	164	PHE	0	-0.009	-0.024	35.959	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PRO	0	-0.004	-0.011	39.559	0.005	0.005	0.000	0.000	0.000	0.000
161	A	166	LEU	0	-0.031	-0.013	38.261	0.006	0.006	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.009	0.022	38.781	0.012	0.012	0.000	0.000	0.000	0.000
163	A	168	PRO	0	-0.020	-0.014	40.159	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.018	-0.003	41.502	0.008	0.008	0.000	0.000	0.000	0.000
165	A	170	THR	0	-0.022	-0.005	38.364	0.001	0.001	0.000	0.000	0.000	0.000
166	A	171	HIS	0	0.032	0.003	38.707	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	172	GLY	0	0.009	0.012	41.658	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.001	0.004	40.359	0.013	0.013	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.014	0.004	40.377	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	175	TYR	0	0.022	0.008	38.128	0.012	0.012	0.000	0.000	0.000	0.000
171	A	176	ARG	1	0.816	0.867	38.299	-0.080	-0.080	0.000	0.000	0.000	0.000
172	A	178	PHE	0	0.035	0.028	35.222	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	179	GLY	0	0.045	0.009	38.231	0.005	0.005	0.000	0.000	0.000	0.000
174	A	180	SER	0	0.012	0.003	34.398	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	181	PHE	0	0.019	0.003	36.404	0.010	0.010	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.799	0.881	34.531	0.074	0.074	0.000	0.000	0.000	0.000
177	A	183	ASP	-1	-0.914	-0.953	33.171	-0.137	-0.137	0.000	0.000	0.000	0.000
178	A	184	SER	0	-0.004	-0.023	31.273	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	185	PRO	0	-0.006	-0.004	28.964	0.014	0.014	0.000	0.000	0.000	0.000
180	A	186	TYR	0	-0.063	-0.024	23.993	0.007	0.007	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.794	-0.878	29.632	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	188	TRP	0	-0.040	-0.022	30.257	0.012	0.012	0.000	0.000	0.000	0.000
183	A	189	SER	0	0.007	-0.008	35.736	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.036	-0.020	38.131	0.008	0.008	0.000	0.000	0.000	0.000
185	A	191	SER	0	0.014	-0.001	39.166	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	SER	0	-0.016	0.004	40.451	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.818	-0.894	42.844	0.023	0.023	0.000	0.000	0.000	0.000
188	A	194	PRO	0	-0.037	-0.022	43.088	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	LEU	0	0.021	0.025	43.665	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.013	-0.017	43.763	0.007	0.007	0.000	0.000	0.000	0.000
191	A	197	VAL	0	-0.002	0.008	43.499	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.057	-0.042	45.061	0.006	0.006	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.024	0.017	44.114	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.011	0.004	47.257	0.004	0.004	0.000	0.000	0.000	0.000
195	A	201	GLY	0	0.013	0.004	48.874	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.015	-0.009	48.247	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.012	0.011	50.851	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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