FMO DATABASE

FMODB ID: 5N9JZ

Calculation Name: 1EBA-A-Xray372

Preferred Name: Erythropoietin receptor

Target Type: SINGLE PROTEIN

Ligand Name: 3,5 dibromotyrosine

ligand 3-letter code: DBY

PDB ID: 1EBA

Chain ID: A

ChEMBL ID: CHEMBL1817

UniProt ID: P19235

Base Structure: X-ray

Registration Date: 2023-09-26

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2240516.808626
FMO2-HF: Nuclear repulsion	2157368.92814
FMO2-HF: Total energy	-83147.880486
FMO2-MP2: Total energy	-83390.561348

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:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
6.306	8.386	7.831	-3.889	-6.021	-0.018

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.030 / q_NPA : 1.002

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	12	GLU	-1	-0.829	-0.925	3.378	-26.032	-23.938	0.004	-0.844	-1.254	0.002
4	A	13	SER	0	-0.003	0.000	2.336	-2.370	-1.681	3.935	-2.109	-2.514	-0.018
5	A	14	LYS	1	0.922	0.944	1.847	64.782	64.079	3.892	-0.936	-2.253	-0.002
6	A	15	ALA	0	0.004	0.012	5.753	2.956	2.956	0.000	0.000	0.000	0.000
7	A	16	ALA	0	0.029	0.018	7.701	2.528	2.528	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.080	-0.046	7.564	1.458	1.458	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.030	-0.018	9.354	1.340	1.340	0.000	0.000	0.000	0.000
10	A	19	ALA	0	-0.021	0.025	12.248	1.427	1.427	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.030	-0.021	14.267	0.321	0.321	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.965	0.990	17.083	15.762	15.762	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.005	-0.002	19.329	0.201	0.201	0.000	0.000	0.000	0.000
14	A	23	PRO	0	-0.027	-0.024	23.074	-0.245	-0.245	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.940	-0.963	23.247	-11.718	-11.718	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.899	-0.961	23.927	-9.933	-9.933	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.039	0.003	24.491	-0.325	-0.325	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.005	0.002	20.380	0.236	0.236	0.000	0.000	0.000	0.000
19	A	28	CYS	0	-0.063	-0.029	24.151	0.034	0.034	0.000	0.000	0.000	0.000
20	A	29	PHE	0	-0.034	-0.013	19.369	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	30	THR	0	0.015	0.029	24.190	0.100	0.100	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.916	-0.977	20.106	-12.547	-12.547	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.841	0.918	21.463	11.137	11.137	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.050	-0.025	26.526	0.035	0.035	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.968	-0.974	29.090	-8.492	-8.492	0.000	0.000	0.000	0.000
26	A	35	ASP	-1	-0.788	-0.894	25.881	-10.253	-10.253	0.000	0.000	0.000	0.000
27	A	36	LEU	0	0.034	-0.010	26.822	0.075	0.075	0.000	0.000	0.000	0.000
28	A	37	VAL	0	-0.016	0.000	22.235	0.084	0.084	0.000	0.000	0.000	0.000
29	A	39	PHE	0	-0.029	-0.041	18.858	-0.218	-0.218	0.000	0.000	0.000	0.000
30	A	40	TRP	0	-0.010	0.012	22.939	0.258	0.258	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.926	-0.995	17.255	-15.999	-15.999	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.762	-0.878	21.659	-10.651	-10.651	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.024	-0.015	21.828	-0.642	-0.642	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.028	0.016	22.324	0.356	0.356	0.000	0.000	0.000	0.000
35	A	45	SER	0	0.031	-0.005	24.011	0.398	0.398	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.013	0.000	27.684	0.076	0.076	0.000	0.000	0.000	0.000
37	A	47	GLY	0	-0.014	-0.011	28.985	0.256	0.256	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.023	0.003	28.096	0.353	0.353	0.000	0.000	0.000	0.000
39	A	49	GLY	0	0.021	0.024	27.852	-0.423	-0.423	0.000	0.000	0.000	0.000
40	A	50	PRO	0	0.003	-0.015	27.176	0.189	0.189	0.000	0.000	0.000	0.000
41	A	51	GLY	0	-0.018	-0.002	29.325	0.212	0.212	0.000	0.000	0.000	0.000
42	A	52	ASN	0	-0.026	-0.011	31.752	0.151	0.151	0.000	0.000	0.000	0.000
43	A	53	TYR	0	-0.026	-0.013	28.875	0.317	0.317	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.012	0.004	33.019	0.055	0.055	0.000	0.000	0.000	0.000
45	A	55	PHE	0	0.036	0.009	29.012	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.022	-0.023	33.414	0.023	0.023	0.000	0.000	0.000	0.000
47	A	57	TYR	0	-0.056	-0.045	34.579	-0.200	-0.200	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.059	0.045	36.702	0.171	0.171	0.000	0.000	0.000	0.000
49	A	59	LEU	0	0.017	-0.025	37.010	-0.210	-0.210	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.894	-0.946	39.710	-6.633	-6.633	0.000	0.000	0.000	0.000
51	A	61	ASP	-1	-0.927	-0.964	42.449	-6.072	-6.072	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.998	-0.974	42.287	-6.716	-6.716	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.054	-0.028	43.781	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	64	TRP	0	-0.028	-0.006	38.050	-0.234	-0.234	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.892	0.957	38.387	7.517	7.517	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.016	-0.019	35.473	-0.118	-0.118	0.000	0.000	0.000	0.000
57	A	67	CYS	0	-0.007	0.020	24.712	0.102	0.102	0.000	0.000	0.000	0.000
58	A	68	ARG	1	0.943	0.968	30.903	9.080	9.080	0.000	0.000	0.000	0.000
59	A	69	LEU	0	0.017	0.015	27.451	-0.227	-0.227	0.000	0.000	0.000	0.000
60	A	70	HIS	0	-0.039	-0.012	24.531	0.215	0.215	0.000	0.000	0.000	0.000
61	A	71	GLN	0	0.032	0.002	22.721	0.229	0.229	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.036	-0.007	18.310	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.017	0.016	15.898	0.147	0.147	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.002	-0.046	14.060	-0.682	-0.682	0.000	0.000	0.000	0.000
65	A	75	ALA	0	0.010	-0.007	9.269	-0.162	-0.162	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.924	0.962	11.356	15.640	15.640	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.023	-0.002	13.391	0.682	0.682	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.033	0.001	16.272	0.941	0.941	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.006	0.034	17.727	-0.742	-0.742	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.929	0.975	14.702	15.944	15.944	0.000	0.000	0.000	0.000
71	A	81	PHE	0	-0.030	-0.016	20.874	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	82	TRP	0	0.022	-0.003	21.533	0.011	0.011	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.010	-0.002	25.644	-0.136	-0.136	0.000	0.000	0.000	0.000
74	A	85	LEU	0	-0.005	-0.001	27.480	0.164	0.164	0.000	0.000	0.000	0.000
75	A	86	PRO	0	-0.032	-0.006	30.395	-0.153	-0.153	0.000	0.000	0.000	0.000
76	A	87	THR	0	0.084	0.026	31.844	0.125	0.125	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.054	-0.027	33.334	0.039	0.039	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.819	-0.894	35.169	-7.467	-7.467	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.045	-0.047	30.933	-0.149	-0.149	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.046	0.021	33.725	-0.048	-0.048	0.000	0.000	0.000	0.000
81	A	92	SER	0	-0.026	-0.024	33.300	-0.137	-0.137	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.031	-0.016	34.864	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.012	0.027	37.421	0.103	0.103	0.000	0.000	0.000	0.000
84	A	95	PRO	0	-0.044	-0.021	36.926	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.044	0.024	32.637	0.098	0.098	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.895	-0.945	35.276	-7.443	-7.443	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.010	-0.018	30.447	-0.071	-0.071	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.865	0.921	34.469	7.554	7.554	0.000	0.000	0.000	0.000
89	A	100	VAL	0	0.035	0.030	30.511	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	101	THR	0	-0.037	-0.018	33.825	0.014	0.014	0.000	0.000	0.000	0.000
91	A	102	ALA	0	0.041	0.025	34.561	-0.177	-0.177	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.034	0.000	35.447	0.229	0.229	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.089	-0.036	37.817	0.177	0.177	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.010	0.004	39.657	0.161	0.161	0.000	0.000	0.000	0.000
95	A	106	ALA	0	-0.019	-0.005	37.632	0.037	0.037	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.024	0.003	36.907	-0.184	-0.184	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.891	0.954	27.791	10.015	10.015	0.000	0.000	0.000	0.000
98	A	109	TYR	0	0.011	-0.003	26.567	-0.152	-0.152	0.000	0.000	0.000	0.000
99	A	110	HIS	0	-0.041	-0.019	32.810	0.369	0.369	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.892	0.938	26.590	9.659	9.659	0.000	0.000	0.000	0.000
101	A	112	VAL	0	0.028	0.022	33.452	0.030	0.030	0.000	0.000	0.000	0.000
102	A	113	ILE	0	-0.032	-0.010	29.579	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	114	HIS	0	0.059	0.042	32.355	0.073	0.073	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.050	0.022	29.432	-0.207	-0.207	0.000	0.000	0.000	0.000
105	A	116	ASN	0	0.011	0.002	29.373	-0.284	-0.284	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.919	-0.970	30.161	-8.385	-8.385	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.090	-0.033	25.755	-0.246	-0.246	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.039	0.010	24.554	-0.249	-0.249	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.083	-0.038	17.486	-0.187	-0.187	0.000	0.000	0.000	0.000
110	A	121	LEU	0	0.006	0.007	20.507	-0.207	-0.207	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.799	-0.876	17.872	-13.134	-13.134	0.000	0.000	0.000	0.000
112	A	123	ALA	0	-0.061	-0.045	15.066	0.351	0.351	0.000	0.000	0.000	0.000
113	A	124	PRO	0	-0.025	-0.016	17.150	0.236	0.236	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.033	0.014	17.797	-0.669	-0.669	0.000	0.000	0.000	0.000
115	A	126	GLY	0	-0.010	-0.009	19.737	0.412	0.412	0.000	0.000	0.000	0.000
116	A	127	LEU	0	0.000	0.013	17.748	0.452	0.452	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.021	-0.006	20.402	-0.301	-0.301	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.010	-0.022	22.537	0.133	0.133	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.949	0.979	24.324	8.873	8.873	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.006	-0.004	27.617	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	132	ALA	0	-0.060	-0.022	30.349	0.109	0.109	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.902	-0.948	33.543	-7.970	-7.970	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.938	-0.970	36.474	-7.511	-7.511	0.000	0.000	0.000	0.000
124	A	135	SER	0	-0.046	-0.038	35.588	-0.150	-0.150	0.000	0.000	0.000	0.000
125	A	136	GLY	0	0.058	0.041	33.607	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	137	HIS	0	-0.032	-0.022	31.247	-0.410	-0.410	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.001	0.016	24.713	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.026	-0.015	28.150	0.066	0.066	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.029	-0.029	22.085	-0.230	-0.230	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.929	0.963	24.917	9.130	9.130	0.000	0.000	0.000	0.000
131	A	142	TRP	0	0.005	0.004	22.177	-0.437	-0.437	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.002	0.001	23.337	0.472	0.472	0.000	0.000	0.000	0.000
133	A	144	PRO	0	0.015	0.003	22.972	-0.369	-0.369	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.008	0.019	20.963	-0.078	-0.078	0.000	0.000	0.000	0.000
135	A	146	PRO	0	0.026	-0.005	20.717	0.432	0.432	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.956	-0.978	23.614	-10.247	-10.247	0.000	0.000	0.000	0.000
137	A	148	THR	0	0.023	0.017	24.427	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	149	PRO	0	-0.017	-0.003	26.904	0.159	0.159	0.000	0.000	0.000	0.000
139	A	150	MET	0	0.007	-0.008	29.455	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	151	THR	0	0.083	0.029	28.614	0.031	0.031	0.000	0.000	0.000	0.000
141	A	152	SER	0	-0.056	-0.034	29.632	-0.166	-0.166	0.000	0.000	0.000	0.000
142	A	153	HIS	0	0.047	0.023	31.228	0.062	0.062	0.000	0.000	0.000	0.000
143	A	154	ILE	0	-0.003	0.015	24.755	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.978	0.999	26.064	9.452	9.452	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.000	-0.022	22.195	-0.443	-0.443	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.851	-0.935	20.376	-11.520	-11.520	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.027	-0.013	20.133	-0.437	-0.437	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.880	-0.934	16.025	-14.131	-14.131	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.021	-0.014	18.465	-0.127	-0.127	0.000	0.000	0.000	0.000
150	A	161	SER	0	0.029	0.023	16.197	-0.143	-0.143	0.000	0.000	0.000	0.000
151	A	162	ALA	0	0.008	-0.016	18.135	0.212	0.212	0.000	0.000	0.000	0.000
152	A	163	GLY	0	-0.001	-0.004	17.652	-0.388	-0.388	0.000	0.000	0.000	0.000
153	A	164	ASN	0	-0.079	-0.065	18.673	0.015	0.015	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.059	0.040	20.983	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.002	0.019	18.872	0.177	0.177	0.000	0.000	0.000	0.000
156	A	167	GLY	0	-0.013	-0.021	19.910	0.550	0.550	0.000	0.000	0.000	0.000
157	A	168	SER	0	-0.064	-0.025	21.674	-0.046	-0.046	0.000	0.000	0.000	0.000
158	A	169	VAL	0	0.042	0.021	19.817	-0.296	-0.296	0.000	0.000	0.000	0.000
159	A	170	GLN	0	0.002	0.011	21.004	0.338	0.338	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.888	0.928	15.537	13.372	13.372	0.000	0.000	0.000	0.000
161	A	172	VAL	0	-0.022	0.005	22.522	0.339	0.339	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.897	-0.940	24.336	-9.363	-9.363	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.056	-0.029	25.272	0.204	0.204	0.000	0.000	0.000	0.000
164	A	175	LEU	0	0.022	0.001	27.815	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.845	-0.941	29.330	-8.455	-8.455	0.000	0.000	0.000	0.000
166	A	177	GLY	0	-0.038	-0.007	29.542	0.297	0.297	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.838	0.928	30.425	8.008	8.008	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.004	0.006	26.534	-0.090	-0.090	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.928	-0.976	27.145	-8.739	-8.739	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.040	-0.012	25.187	0.122	0.122	0.000	0.000	0.000	0.000
171	A	182	VAL	0	0.009	0.027	27.518	-0.202	-0.202	0.000	0.000	0.000	0.000
172	A	183	LEU	0	0.006	0.003	24.150	0.075	0.075	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.038	-0.006	28.739	0.010	0.010	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.033	-0.002	27.882	0.055	0.055	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.033	-0.013	25.202	-0.213	-0.213	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.971	0.992	25.237	11.322	11.322	0.000	0.000	0.000	0.000
177	A	188	GLY	0	0.099	0.053	28.359	-0.180	-0.180	0.000	0.000	0.000	0.000
178	A	189	ARG	1	0.911	0.965	28.588	9.307	9.307	0.000	0.000	0.000	0.000
179	A	190	THR	0	-0.051	-0.041	23.325	-0.242	-0.242	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.929	0.972	17.599	14.206	14.206	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.030	0.011	20.209	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.033	-0.019	13.993	0.019	0.019	0.000	0.000	0.000	0.000
183	A	194	PHE	0	0.021	0.006	17.365	0.179	0.179	0.000	0.000	0.000	0.000
184	A	195	ALA	0	0.055	0.012	14.488	-0.511	-0.511	0.000	0.000	0.000	0.000
185	A	196	VAL	0	-0.009	0.009	16.457	0.243	0.243	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.850	0.938	16.496	12.645	12.645	0.000	0.000	0.000	0.000
187	A	198	ALA	0	0.037	-0.004	18.527	0.511	0.511	0.000	0.000	0.000	0.000
188	A	199	ARG	1	0.937	0.971	21.043	10.093	10.093	0.000	0.000	0.000	0.000
189	A	200	MET	0	0.005	0.029	23.807	0.285	0.285	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.018	-0.006	27.132	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.877	-0.903	30.059	-8.674	-8.674	0.000	0.000	0.000	0.000
192	A	203	PRO	0	-0.088	-0.075	32.927	0.081	0.081	0.000	0.000	0.000	0.000
193	A	204	SER	0	-0.020	-0.020	35.035	0.056	0.056	0.000	0.000	0.000	0.000
194	A	205	PHE	0	-0.014	-0.012	29.811	0.014	0.014	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.102	0.062	28.911	0.071	0.071	0.000	0.000	0.000	0.000
196	A	207	GLY	0	-0.011	0.001	25.370	-0.070	-0.070	0.000	0.000	0.000	0.000
197	A	208	PHE	0	-0.084	-0.047	20.300	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	209	TRP	0	-0.060	-0.028	18.656	0.069	0.069	0.000	0.000	0.000	0.000
199	A	210	SER	0	0.075	0.042	17.200	-0.169	-0.169	0.000	0.000	0.000	0.000
200	A	211	ALA	0	-0.038	-0.015	12.054	-0.301	-0.301	0.000	0.000	0.000	0.000
201	A	212	TRP	0	-0.001	-0.022	11.382	0.861	0.861	0.000	0.000	0.000	0.000
202	A	213	SER	0	0.045	0.031	12.927	-0.287	-0.287	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.963	-0.978	11.246	-18.887	-18.887	0.000	0.000	0.000	0.000
204	A	215	PRO	0	-0.026	-0.014	11.479	0.833	0.833	0.000	0.000	0.000	0.000
205	A	216	VAL	0	0.009	0.013	14.378	0.056	0.056	0.000	0.000	0.000	0.000
206	A	217	SER	0	-0.033	-0.026	15.935	-0.230	-0.230	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.018	-0.005	18.433	0.183	0.183	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.049	-0.027	22.136	-0.207	-0.207	0.000	0.000	0.000	0.000
209	A	220	THR	0	0.040	0.040	24.804	0.138	0.138	0.000	0.000	0.000	0.000
210	A	221	PRO	0	0.051	0.019	27.836	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.051	-0.052	31.372	-0.224	-0.224	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.955	-0.971	33.046	-8.084	-8.084	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.008	0.021	33.643	0.107	0.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)