FMO DATABASE

FMODB ID: VK251

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	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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2244091.219683
FMO2-HF: Nuclear repulsion	2160941.165397
FMO2-HF: Total energy	-83150.054286
FMO2-MP2: Total energy	-83392.664253

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.
-13.825	-9.601	1.4	-2.129	-3.494	-0.011

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 : 1.017 / q_NPA : 0.995

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	-0.824	-0.920	3.631	-25.020	-23.206	0.002	-0.755	-1.061	0.001
4	A	13	SER	0	-0.013	-0.004	2.570	-3.366	-1.441	1.398	-1.270	-2.052	-0.012
5	A	14	LYS	1	0.944	0.961	4.161	46.515	47.000	0.000	-0.104	-0.381	0.000
6	A	15	ALA	0	0.019	0.015	6.133	2.741	2.741	0.000	0.000	0.000	0.000
7	A	16	ALA	0	0.026	0.010	7.362	2.140	2.140	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.060	-0.038	7.324	1.379	1.379	0.000	0.000	0.000	0.000
9	A	18	LEU	0	-0.054	-0.024	9.887	1.352	1.352	0.000	0.000	0.000	0.000
10	A	19	ALA	0	0.011	0.034	12.180	1.320	1.320	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.038	-0.031	13.826	0.400	0.400	0.000	0.000	0.000	0.000
12	A	21	ARG	1	0.924	0.968	16.643	15.518	15.518	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.026	0.011	18.421	0.201	0.201	0.000	0.000	0.000	0.000
14	A	23	PRO	0	-0.031	-0.025	22.195	-0.224	-0.224	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.842	-0.872	23.214	-11.058	-11.058	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.794	-0.872	23.843	-9.728	-9.728	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.057	-0.017	24.200	-0.314	-0.314	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.018	-0.003	19.528	0.164	0.164	0.000	0.000	0.000	0.000
19	A	28	CYS	0	-0.042	-0.002	23.349	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	29	PHE	0	-0.017	-0.016	19.461	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	30	THR	0	-0.008	-0.007	23.786	0.161	0.161	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.896	-0.928	20.168	-12.410	-12.410	0.000	0.000	0.000	0.000
23	A	32	ARG	1	0.767	0.840	20.471	11.570	11.570	0.000	0.000	0.000	0.000
24	A	33	LEU	0	-0.013	-0.007	26.374	0.081	0.081	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.972	-0.983	29.271	-8.431	-8.431	0.000	0.000	0.000	0.000
26	A	35	ASP	-1	-0.794	-0.875	25.428	-10.345	-10.345	0.000	0.000	0.000	0.000
27	A	36	LEU	0	0.049	-0.004	26.606	0.146	0.146	0.000	0.000	0.000	0.000
28	A	37	VAL	0	-0.027	-0.007	21.534	0.036	0.036	0.000	0.000	0.000	0.000
29	A	39	PHE	0	-0.044	-0.039	17.911	-0.155	-0.155	0.000	0.000	0.000	0.000
30	A	40	TRP	0	0.030	0.016	22.459	0.217	0.217	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.806	-0.905	16.611	-16.049	-16.049	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.714	-0.796	21.134	-10.365	-10.365	0.000	0.000	0.000	0.000
33	A	43	ALA	0	-0.013	-0.013	21.477	-0.629	-0.629	0.000	0.000	0.000	0.000
34	A	44	ALA	0	0.029	0.015	21.571	0.319	0.319	0.000	0.000	0.000	0.000
35	A	45	SER	0	0.005	-0.013	23.427	0.355	0.355	0.000	0.000	0.000	0.000
36	A	46	ALA	0	-0.011	-0.001	27.081	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.007	0.003	29.099	0.257	0.257	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.016	0.008	28.000	0.319	0.319	0.000	0.000	0.000	0.000
39	A	49	GLY	0	0.039	0.013	27.404	-0.460	-0.460	0.000	0.000	0.000	0.000
40	A	50	PRO	0	-0.018	-0.012	27.102	0.213	0.213	0.000	0.000	0.000	0.000
41	A	51	GLY	0	-0.001	0.003	29.208	0.202	0.202	0.000	0.000	0.000	0.000
42	A	52	ASN	0	-0.040	-0.017	31.304	0.174	0.174	0.000	0.000	0.000	0.000
43	A	53	TYR	0	-0.058	-0.057	28.236	0.307	0.307	0.000	0.000	0.000	0.000
44	A	54	SER	0	-0.018	-0.008	32.825	0.159	0.159	0.000	0.000	0.000	0.000
45	A	55	PHE	0	0.043	0.015	28.172	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	56	SER	0	-0.031	-0.016	32.598	0.140	0.140	0.000	0.000	0.000	0.000
47	A	57	TYR	0	-0.049	-0.069	34.228	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.041	0.026	36.344	0.261	0.261	0.000	0.000	0.000	0.000
49	A	59	LEU	0	0.038	0.005	36.715	-0.171	-0.171	0.000	0.000	0.000	0.000
50	A	60	GLU	-1	-0.913	-0.957	39.320	-6.624	-6.624	0.000	0.000	0.000	0.000
51	A	61	ASP	-1	-0.934	-0.964	42.193	-6.161	-6.161	0.000	0.000	0.000	0.000
52	A	62	GLU	-1	-0.902	-0.927	41.099	-6.810	-6.810	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.080	-0.045	43.449	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	64	TRP	0	-0.055	-0.024	37.597	-0.191	-0.191	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.814	0.900	37.764	7.352	7.352	0.000	0.000	0.000	0.000
56	A	66	LEU	0	-0.029	-0.025	34.720	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	67	CYS	0	-0.032	0.006	24.175	0.208	0.208	0.000	0.000	0.000	0.000
58	A	68	ARG	1	0.916	0.952	30.202	9.288	9.288	0.000	0.000	0.000	0.000
59	A	69	LEU	0	0.003	0.018	27.506	-0.255	-0.255	0.000	0.000	0.000	0.000
60	A	70	HIS	0	-0.017	-0.011	24.743	0.309	0.309	0.000	0.000	0.000	0.000
61	A	71	GLN	0	0.044	0.009	22.519	0.298	0.298	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.023	-0.002	18.019	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.023	0.017	15.923	0.202	0.202	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.009	-0.030	13.769	-0.549	-0.549	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.001	-0.010	8.901	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	76	ARG	1	0.881	0.934	11.023	14.409	14.409	0.000	0.000	0.000	0.000
67	A	77	GLY	0	-0.010	0.002	13.107	0.792	0.792	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.036	0.001	15.869	0.911	0.911	0.000	0.000	0.000	0.000
69	A	79	VAL	0	-0.022	0.001	17.495	-0.629	-0.629	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.874	0.924	13.843	15.990	15.990	0.000	0.000	0.000	0.000
71	A	81	PHE	0	-0.016	-0.003	20.589	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	82	TRP	0	0.020	-0.004	21.727	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	84	SER	0	0.013	0.000	25.223	-0.369	-0.369	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.008	0.013	27.102	0.151	0.151	0.000	0.000	0.000	0.000
75	A	86	PRO	0	-0.010	0.005	30.131	-0.169	-0.169	0.000	0.000	0.000	0.000
76	A	87	THR	0	0.075	0.024	31.557	0.123	0.123	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.044	-0.011	33.087	0.062	0.062	0.000	0.000	0.000	0.000
78	A	89	ASP	-1	-0.810	-0.866	34.550	-7.486	-7.486	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.025	-0.032	30.859	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	91	SER	0	0.020	0.005	33.481	-0.076	-0.076	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.022	0.002	33.291	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.045	-0.013	34.177	-0.116	-0.116	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.011	0.011	36.843	0.134	0.134	0.000	0.000	0.000	0.000
84	A	95	PRO	0	-0.047	-0.012	36.689	-0.183	-0.183	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.049	0.017	32.820	0.106	0.106	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.847	-0.914	34.766	-7.383	-7.383	0.000	0.000	0.000	0.000
87	A	98	LEU	0	0.011	0.004	29.885	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.796	0.873	33.896	7.368	7.368	0.000	0.000	0.000	0.000
89	A	100	VAL	0	0.013	0.021	29.884	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	101	THR	0	0.032	0.013	33.181	0.066	0.066	0.000	0.000	0.000	0.000
91	A	102	ALA	0	0.009	0.002	34.125	-0.184	-0.184	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.021	0.001	35.149	0.233	0.233	0.000	0.000	0.000	0.000
93	A	104	SER	0	-0.061	-0.027	37.689	0.162	0.162	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.009	0.006	39.264	0.176	0.176	0.000	0.000	0.000	0.000
95	A	106	ALA	0	-0.015	-0.006	37.167	0.037	0.037	0.000	0.000	0.000	0.000
96	A	107	PRO	0	-0.007	-0.014	36.095	-0.198	-0.198	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.746	0.848	26.976	10.015	10.015	0.000	0.000	0.000	0.000
98	A	109	TYR	0	0.006	-0.031	26.437	-0.185	-0.185	0.000	0.000	0.000	0.000
99	A	110	HIS	0	-0.016	-0.009	31.970	0.385	0.385	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.823	0.881	26.353	9.515	9.515	0.000	0.000	0.000	0.000
101	A	112	VAL	0	0.037	0.026	32.630	0.004	0.004	0.000	0.000	0.000	0.000
102	A	113	ILE	0	-0.052	-0.026	29.403	-0.168	-0.168	0.000	0.000	0.000	0.000
103	A	114	HIS	0	0.074	0.046	32.527	0.080	0.080	0.000	0.000	0.000	0.000
104	A	115	ILE	0	0.038	0.022	29.317	-0.216	-0.216	0.000	0.000	0.000	0.000
105	A	116	ASN	0	-0.040	-0.043	29.340	-0.255	-0.255	0.000	0.000	0.000	0.000
106	A	117	GLU	-1	-0.881	-0.934	30.039	-8.383	-8.383	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.077	-0.033	25.776	-0.228	-0.228	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.036	0.015	24.392	-0.326	-0.326	0.000	0.000	0.000	0.000
109	A	120	LEU	0	-0.069	-0.033	17.411	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.003	0.007	20.668	-0.169	-0.169	0.000	0.000	0.000	0.000
111	A	122	ASP	-1	-0.759	-0.878	17.771	-13.693	-13.693	0.000	0.000	0.000	0.000
112	A	123	ALA	0	-0.040	-0.010	15.082	0.236	0.236	0.000	0.000	0.000	0.000
113	A	124	PRO	0	-0.034	-0.019	17.231	0.332	0.332	0.000	0.000	0.000	0.000
114	A	125	VAL	0	0.019	0.007	18.133	-0.696	-0.696	0.000	0.000	0.000	0.000
115	A	126	GLY	0	0.001	-0.009	20.130	0.430	0.430	0.000	0.000	0.000	0.000
116	A	127	LEU	0	-0.047	-0.007	17.809	0.446	0.446	0.000	0.000	0.000	0.000
117	A	128	VAL	0	-0.026	-0.009	20.589	-0.341	-0.341	0.000	0.000	0.000	0.000
118	A	129	ALA	0	-0.002	-0.007	22.894	0.209	0.209	0.000	0.000	0.000	0.000
119	A	130	ARG	1	0.849	0.927	24.643	9.006	9.006	0.000	0.000	0.000	0.000
120	A	131	LEU	0	-0.008	-0.008	28.014	-0.107	-0.107	0.000	0.000	0.000	0.000
121	A	132	ALA	0	-0.027	-0.008	30.714	0.073	0.073	0.000	0.000	0.000	0.000
122	A	133	ASP	-1	-0.922	-0.959	33.858	-8.191	-8.191	0.000	0.000	0.000	0.000
123	A	134	GLU	-1	-0.852	-0.907	36.697	-7.677	-7.677	0.000	0.000	0.000	0.000
124	A	135	SER	0	-0.065	-0.058	36.659	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	136	GLY	0	-0.039	-0.018	33.799	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	137	HIS	0	0.018	0.001	31.813	-0.479	-0.479	0.000	0.000	0.000	0.000
127	A	138	VAL	0	0.007	0.010	25.168	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.035	-0.024	28.508	0.152	0.152	0.000	0.000	0.000	0.000
129	A	140	LEU	0	-0.013	-0.002	22.570	-0.216	-0.216	0.000	0.000	0.000	0.000
130	A	141	ARG	1	0.860	0.894	25.063	9.328	9.328	0.000	0.000	0.000	0.000
131	A	142	TRP	0	0.010	0.018	22.335	-0.468	-0.468	0.000	0.000	0.000	0.000
132	A	143	LEU	0	-0.007	0.007	23.410	0.506	0.506	0.000	0.000	0.000	0.000
133	A	144	PRO	0	0.030	0.007	23.288	-0.352	-0.352	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.009	0.007	20.947	-0.096	-0.096	0.000	0.000	0.000	0.000
135	A	146	PRO	0	0.024	0.002	20.526	0.435	0.435	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.959	-0.974	23.507	-10.316	-10.316	0.000	0.000	0.000	0.000
137	A	148	THR	0	-0.003	0.015	24.339	0.032	0.032	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.004	0.005	26.827	0.174	0.174	0.000	0.000	0.000	0.000
139	A	150	MET	0	0.024	-0.005	29.399	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	151	THR	0	0.059	0.023	28.163	0.046	0.046	0.000	0.000	0.000	0.000
141	A	152	SER	0	-0.028	-0.021	29.716	-0.162	-0.162	0.000	0.000	0.000	0.000
142	A	153	HIS	0	0.028	0.008	31.519	0.037	0.037	0.000	0.000	0.000	0.000
143	A	154	ILE	0	0.020	0.018	24.841	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.825	0.915	26.598	9.324	9.324	0.000	0.000	0.000	0.000
145	A	156	TYR	0	0.014	-0.013	22.489	-0.474	-0.474	0.000	0.000	0.000	0.000
146	A	157	GLU	-1	-0.772	-0.858	19.567	-11.970	-11.970	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.002	-0.002	20.278	-0.466	-0.466	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.843	-0.914	17.001	-14.028	-14.028	0.000	0.000	0.000	0.000
149	A	160	VAL	0	0.008	-0.013	19.079	0.025	0.025	0.000	0.000	0.000	0.000
150	A	161	SER	0	-0.002	0.013	16.514	-0.075	-0.075	0.000	0.000	0.000	0.000
151	A	162	ALA	0	0.043	-0.001	18.501	0.260	0.260	0.000	0.000	0.000	0.000
152	A	163	GLY	0	-0.022	-0.012	17.835	-0.345	-0.345	0.000	0.000	0.000	0.000
153	A	164	ASN	0	-0.049	-0.037	18.680	0.022	0.022	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.044	0.027	21.668	0.087	0.087	0.000	0.000	0.000	0.000
155	A	166	ALA	0	0.007	0.025	19.155	0.233	0.233	0.000	0.000	0.000	0.000
156	A	167	GLY	0	0.020	-0.005	20.262	0.612	0.612	0.000	0.000	0.000	0.000
157	A	168	SER	0	-0.032	-0.001	22.118	-0.199	-0.199	0.000	0.000	0.000	0.000
158	A	169	VAL	0	0.038	0.008	19.737	-0.229	-0.229	0.000	0.000	0.000	0.000
159	A	170	GLN	0	0.008	0.029	21.765	0.431	0.431	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.795	0.865	15.727	13.154	13.154	0.000	0.000	0.000	0.000
161	A	172	VAL	0	-0.028	-0.014	22.925	0.390	0.390	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.863	-0.909	24.432	-9.593	-9.593	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.072	-0.040	25.514	0.229	0.229	0.000	0.000	0.000	0.000
164	A	175	LEU	0	0.022	0.005	27.930	-0.092	-0.092	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.788	-0.908	29.655	-8.303	-8.303	0.000	0.000	0.000	0.000
166	A	177	GLY	0	-0.012	0.008	29.648	0.278	0.278	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.745	0.876	30.598	8.150	8.150	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.004	-0.018	26.348	-0.080	-0.080	0.000	0.000	0.000	0.000
169	A	180	GLU	-1	-0.763	-0.856	27.282	-9.018	-9.018	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.027	-0.007	26.479	0.147	0.147	0.000	0.000	0.000	0.000
171	A	182	VAL	0	-0.009	0.008	28.408	-0.146	-0.146	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.020	-0.013	24.687	0.016	0.016	0.000	0.000	0.000	0.000
173	A	184	SER	0	0.051	0.015	29.201	-0.092	-0.092	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.051	-0.021	27.693	0.124	0.124	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.016	0.003	25.864	-0.167	-0.167	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.882	0.936	23.939	11.734	11.734	0.000	0.000	0.000	0.000
177	A	188	GLY	0	0.128	0.074	28.563	-0.235	-0.235	0.000	0.000	0.000	0.000
178	A	189	ARG	1	0.876	0.931	28.505	9.272	9.272	0.000	0.000	0.000	0.000
179	A	190	THR	0	-0.031	-0.011	23.627	-0.396	-0.396	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.885	0.951	17.631	15.073	15.073	0.000	0.000	0.000	0.000
181	A	192	TYR	0	0.022	0.011	20.610	-0.247	-0.247	0.000	0.000	0.000	0.000
182	A	193	THR	0	-0.024	-0.020	14.537	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	194	PHE	0	0.021	0.035	17.808	0.072	0.072	0.000	0.000	0.000	0.000
184	A	195	ALA	0	0.043	0.018	14.692	-0.537	-0.537	0.000	0.000	0.000	0.000
185	A	196	VAL	0	0.011	0.006	16.717	0.439	0.439	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.835	0.908	16.557	12.335	12.335	0.000	0.000	0.000	0.000
187	A	198	ALA	0	0.039	0.004	18.703	0.494	0.494	0.000	0.000	0.000	0.000
188	A	199	ARG	1	0.851	0.898	21.266	9.435	9.435	0.000	0.000	0.000	0.000
189	A	200	MET	0	-0.008	0.013	24.076	0.274	0.274	0.000	0.000	0.000	0.000
190	A	201	ALA	0	-0.012	0.002	27.394	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.735	-0.823	29.644	-8.896	-8.896	0.000	0.000	0.000	0.000
192	A	203	PRO	0	-0.071	-0.057	32.686	0.065	0.065	0.000	0.000	0.000	0.000
193	A	204	SER	0	-0.012	-0.010	34.534	0.070	0.070	0.000	0.000	0.000	0.000
194	A	205	PHE	0	-0.012	-0.003	29.646	0.023	0.023	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.059	0.032	28.870	0.083	0.083	0.000	0.000	0.000	0.000
196	A	207	GLY	0	0.014	0.025	25.294	-0.105	-0.105	0.000	0.000	0.000	0.000
197	A	208	PHE	0	-0.079	-0.048	20.213	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	209	TRP	0	-0.048	-0.021	18.906	0.078	0.078	0.000	0.000	0.000	0.000
199	A	210	SER	0	0.026	0.012	17.263	-0.157	-0.157	0.000	0.000	0.000	0.000
200	A	211	ALA	0	-0.012	-0.009	12.403	-0.339	-0.339	0.000	0.000	0.000	0.000
201	A	212	TRP	0	-0.051	-0.025	11.554	0.833	0.833	0.000	0.000	0.000	0.000
202	A	213	SER	0	0.021	0.012	13.449	-0.282	-0.282	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.913	-0.953	11.617	-19.476	-19.476	0.000	0.000	0.000	0.000
204	A	215	PRO	0	-0.035	-0.009	11.659	0.926	0.926	0.000	0.000	0.000	0.000
205	A	216	VAL	0	0.018	0.009	14.748	0.007	0.007	0.000	0.000	0.000	0.000
206	A	217	SER	0	-0.053	-0.044	17.112	-0.188	-0.188	0.000	0.000	0.000	0.000
207	A	218	LEU	0	-0.006	0.002	18.881	0.257	0.257	0.000	0.000	0.000	0.000
208	A	219	LEU	0	-0.049	-0.026	22.660	-0.323	-0.323	0.000	0.000	0.000	0.000
209	A	220	THR	0	0.033	0.000	25.147	0.172	0.172	0.000	0.000	0.000	0.000
210	A	221	PRO	0	0.038	0.016	28.253	-0.097	-0.097	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.099	-0.078	31.445	-0.218	-0.218	0.000	0.000	0.000	0.000
212	A	223	ASP	-1	-0.869	-0.911	33.302	-8.373	-8.373	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.007	0.021	33.701	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)