FMO DATABASE

FMODB ID: YVVG2

Calculation Name: 1B8X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B8X

Chain ID: A

ChEMBL ID:

UniProt ID: P08515

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3433671.586007
FMO2-HF: Nuclear repulsion	3328029.929146
FMO2-HF: Total energy	-105641.65686
FMO2-MP2: Total energy	-105945.219597

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:1:SER)

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

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.
-6.195	-1.677	0.173	-1.898	-2.794	-0.008

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.031

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	3	ILE	0	-0.006	-0.010	3.062	0.908	2.284	0.065	-0.507	-0.934	0.001
4	A	4	LEU	0	-0.016	-0.002	5.935	0.401	0.401	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.024	0.033	9.544	-0.073	-0.073	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.007	-0.010	12.064	0.170	0.170	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.041	0.028	15.686	-0.066	-0.066	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.906	0.970	16.005	0.402	0.402	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.005	-0.016	18.468	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.920	0.978	19.186	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.030	-0.019	20.232	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.007	-0.023	20.311	0.027	0.027	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.020	0.011	14.289	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.078	0.059	16.221	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.034	0.002	17.471	0.050	0.050	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.050	-0.017	13.680	0.065	0.065	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.875	0.917	13.308	0.262	0.262	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.023	-0.011	14.410	0.072	0.072	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	0.013	14.437	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.020	0.003	8.393	0.082	0.082	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.924	-0.959	11.844	0.701	0.701	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.006	-0.026	13.853	0.058	0.058	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.076	-0.034	12.344	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.986	-0.990	11.994	1.084	1.084	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.908	-0.950	6.924	2.240	2.240	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.892	0.932	4.500	-3.366	-3.242	-0.001	-0.012	-0.111	0.000
27	A	27	TYR	0	0.001	-0.010	3.833	1.140	1.590	0.003	-0.153	-0.301	0.000
28	A	28	GLU	-1	-0.960	-0.971	2.835	-10.678	-8.463	0.109	-1.155	-1.169	-0.009
29	A	29	GLU	-1	-0.897	-0.975	5.468	-0.912	-0.912	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.041	-0.018	7.697	0.121	0.121	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.047	-0.031	10.929	0.132	0.132	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.014	-0.006	13.499	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.811	-0.920	17.447	-0.220	-0.220	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.868	0.933	20.749	0.188	0.188	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.867	-0.942	22.863	-0.316	-0.316	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.874	-0.926	18.842	-0.491	-0.491	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.017	-0.025	20.787	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.934	-0.979	22.826	-0.399	-0.399	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.928	0.978	16.092	0.676	0.676	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.011	0.007	15.577	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.930	0.929	18.841	0.412	0.412	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.020	0.031	20.414	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.925	0.983	11.919	1.299	1.299	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.876	0.951	16.494	0.366	0.366	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.054	-0.004	17.104	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.888	-0.911	16.380	-0.595	-0.595	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.079	-0.055	11.553	-0.164	-0.164	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.010	0.001	12.687	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.029	-0.022	12.291	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.884	-0.931	15.357	-0.238	-0.238	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.006	-0.002	17.746	0.042	0.042	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.045	-0.024	17.993	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.063	-0.054	17.721	0.082	0.082	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.002	0.035	15.716	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.002	0.006	15.011	0.056	0.056	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.030	-0.029	9.663	0.203	0.203	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.025	-0.029	7.008	-0.151	-0.151	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.014	-0.010	5.660	0.382	0.382	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.824	-0.907	4.267	0.436	0.517	-0.001	-0.034	-0.046	0.000
60	A	60	GLY	0	0.010	0.024	4.213	0.548	0.772	-0.001	-0.037	-0.186	0.000
61	A	61	ASP	-1	-0.950	-0.982	5.255	0.441	0.489	-0.001	0.000	-0.047	0.000
62	A	62	VAL	0	-0.034	-0.007	7.647	0.056	0.056	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.936	0.978	8.715	1.086	1.086	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.026	0.021	10.814	0.180	0.180	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.032	-0.048	12.800	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.040	0.012	15.459	0.089	0.089	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.051	0.000	17.835	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.044	0.029	17.863	0.023	0.023	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.004	0.008	17.410	0.052	0.052	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.023	0.022	11.877	0.055	0.055	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.003	0.005	13.726	0.109	0.109	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.914	0.972	15.522	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.067	0.025	8.571	0.136	0.136	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.059	0.013	9.026	0.087	0.087	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.006	-0.001	12.349	0.131	0.131	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.912	-0.954	15.194	0.349	0.349	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.842	0.938	8.699	-1.238	-1.238	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.862	0.933	10.683	-1.140	-1.140	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.031	-0.012	15.377	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.020	-0.004	16.728	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.069	-0.012	18.335	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.056	-0.005	21.250	-0.036	-0.036	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.003	0.031	23.854	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.023	-0.031	26.142	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.047	-0.037	28.729	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.952	0.982	29.953	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.737	-0.885	26.950	0.220	0.220	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.920	0.969	23.754	-0.209	-0.209	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.024	-0.008	27.032	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.842	-0.921	29.607	0.109	0.109	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.024	0.020	23.309	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.020	-0.004	25.809	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.024	0.012	26.807	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.037	-0.023	27.398	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.837	-0.942	23.034	0.088	0.088	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.015	-0.012	26.194	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.023	0.027	28.801	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.038	-0.015	26.024	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.045	-0.046	24.327	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.877	-0.919	28.176	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.038	-0.024	31.069	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.792	0.885	24.135	0.030	0.030	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.022	-0.027	25.047	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.008	0.007	29.906	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.062	0.026	29.974	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.014	-0.006	28.345	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.870	0.935	30.383	0.035	0.035	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.041	0.014	33.316	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.072	-0.031	31.360	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.019	-0.015	26.656	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.024	0.004	33.641	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.941	0.972	37.279	0.071	0.071	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.836	-0.911	40.281	-0.055	-0.055	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.009	-0.006	36.005	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.846	-0.959	39.435	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.006	0.004	41.947	0.006	0.006	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.007	-0.005	39.248	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.872	0.959	37.571	0.032	0.032	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.020	-0.021	40.381	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.868	-0.938	42.882	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.047	0.000	34.022	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.011	-0.025	38.763	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.047	-0.021	40.486	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	LYS	1	1.023	1.007	39.544	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.019	0.013	34.923	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.008	0.002	38.263	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.943	-0.963	40.703	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.023	-0.025	35.672	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.032	-0.025	34.379	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	LYS	1	1.007	1.020	36.752	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.088	-0.058	35.841	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.001	0.006	30.295	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.818	-0.917	34.420	0.086	0.086	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.918	-0.965	36.806	0.071	0.071	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.792	0.903	31.055	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.002	-0.015	31.221	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	CYM	-1	-0.899	-0.933	35.066	0.097	0.097	0.000	0.000	0.000	0.000
138	A	138	HIS	1	0.780	0.884	37.470	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.949	0.982	32.338	-0.130	-0.130	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.048	0.012	28.917	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.028	-0.005	25.747	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.053	0.026	27.346	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.027	-0.022	27.025	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.022	-0.006	28.820	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.886	-0.955	29.183	0.202	0.202	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.035	-0.007	23.803	0.015	0.015	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.010	0.013	20.210	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.024	-0.018	21.258	0.023	0.023	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.074	0.017	18.431	0.020	0.020	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.026	-0.050	20.034	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.713	-0.882	22.605	0.193	0.193	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.022	0.003	18.597	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.070	0.028	21.583	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.029	0.014	23.346	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.056	-0.029	23.126	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.825	-0.915	22.626	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.033	-0.018	24.708	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.019	-0.027	27.759	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.987	-0.988	26.395	0.033	0.033	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.008	-0.002	26.645	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.056	0.024	29.191	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.048	-0.020	31.869	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.014	-0.008	27.974	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.122	-0.053	33.336	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.806	-0.914	35.969	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.074	-0.035	36.539	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.039	-0.021	37.524	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.055	-0.018	37.746	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.018	-0.008	33.604	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.869	-0.911	38.009	0.042	0.042	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.073	-0.035	41.060	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.043	-0.023	37.747	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.046	0.035	37.501	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.865	0.915	36.546	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.045	0.024	32.139	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.026	0.016	32.455	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.099	-0.049	33.252	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.002	0.009	26.339	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.985	0.991	28.359	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.966	0.988	28.076	-0.101	-0.101	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.889	0.952	27.604	-0.159	-0.159	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.004	0.010	22.831	0.021	0.021	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.847	-0.936	23.962	0.131	0.131	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.081	-0.016	25.176	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.020	0.022	21.254	0.014	0.014	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.085	0.027	21.273	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.066	0.025	16.652	-0.065	-0.065	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.017	-0.005	17.583	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.974	-0.972	19.984	0.170	0.170	0.000	0.000	0.000	0.000
190	A	190	LYN	0	-0.070	-0.040	17.855	-0.049	-0.049	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.074	0.034	14.571	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.028	-0.019	17.766	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.886	0.945	20.425	-0.208	-0.208	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.091	-0.013	16.389	0.015	0.015	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.009	-0.027	16.530	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.950	0.979	10.140	-0.509	-0.509	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.011	0.032	14.908	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.020	0.021	16.220	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.036	-0.026	19.332	0.007	0.007	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.001	0.040	22.548	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.028	0.003	22.931	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.027	0.011	23.998	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.002	0.014	25.036	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.079	0.036	24.467	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	TRP	0	0.025	0.003	21.536	0.023	0.023	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.050	-0.031	27.709	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.042	-0.007	29.494	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.031	0.023	31.323	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.007	0.009	30.853	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.014	-0.045	29.588	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.045	0.027	28.235	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.010	0.002	29.028	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.915	-0.968	27.117	-0.176	-0.176	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.042	-0.027	27.935	0.011	0.011	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.028	0.016	28.395	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.022	-0.006	30.889	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.910	0.965	34.545	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.048	-0.047	36.906	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.811	-0.883	38.775	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.092	-0.052	36.594	0.006	0.006	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.014	-0.004	40.197	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.036	0.053	43.617	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	ARG	1	1.025	1.001	45.756	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.056	-0.055	48.932	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.067	0.026	49.522	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.890	0.950	51.186	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.940	0.969	51.915	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.025	0.021	56.521	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.018	0.002	55.211	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.029	0.025	51.570	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.030	0.037	51.906	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.012	-0.016	51.712	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.941	0.965	48.272	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.003	-0.007	51.891	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.034	0.024	49.329	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	TYR	0	0.004	-0.007	46.955	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.010	-0.007	42.590	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.007	0.015	42.147	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.026	-0.003	38.178	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.009	0.020	36.054	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.025	-0.035	41.313	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.012	0.010	40.524	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.100	-0.024	46.388	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.059	0.039	46.711	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.028	-0.021	49.324	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.037	0.000	51.810	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.042	0.009	51.931	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.017	0.009	54.279	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.055	-0.031	58.104	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.003	0.015	58.698	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.025	0.004	58.854	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.016	0.004	60.647	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.021	-0.019	61.507	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.006	0.012	63.884	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	MET	0	0.036	0.023	65.399	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.068	-0.037	66.076	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.051	0.014	67.900	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.018	-0.001	63.432	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.032	0.012	67.555	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.029	0.003	67.610	0.000	0.000	0.000	0.000	0.000	0.000

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