FMO DATABASE

FMODB ID: VQQG1

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3431968.082641
FMO2-HF: Nuclear repulsion	3326322.785275
FMO2-HF: Total energy	-105645.297366
FMO2-MP2: Total energy	-105948.583364

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.
-19.564	-11.293	1.409	-4.763	-4.911	-0.031

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 : -0.021 / q_NPA : -0.009

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	-0.010	-0.009	3.088	0.306	3.071	0.124	-1.329	-1.559	0.006
4	A	4	LEU	0	-0.015	0.000	6.097	0.047	0.047	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.038	0.040	9.366	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.018	-0.009	12.000	0.107	0.107	0.000	0.000	0.000	0.000
7	A	7	TRP	0	0.043	0.019	15.428	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.841	0.917	16.553	0.243	0.243	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.022	-0.007	18.198	0.025	0.025	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.886	0.953	18.980	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.029	-0.021	20.050	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.002	-0.025	20.226	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.017	14.156	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.079	0.060	15.950	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.029	0.008	17.269	0.046	0.046	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.071	-0.038	14.074	0.033	0.033	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.835	0.874	13.041	0.205	0.205	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.044	-0.021	14.303	0.080	0.080	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.015	0.005	14.268	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.016	0.004	8.396	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.793	-0.876	11.854	0.739	0.739	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.001	-0.017	13.880	0.052	0.052	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.048	-0.018	12.440	-0.028	-0.028	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.922	-0.952	11.998	0.812	0.812	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.868	-0.934	7.161	1.139	1.139	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.920	0.947	4.706	-2.841	-2.761	-0.001	-0.005	-0.073	0.000
27	A	27	TYR	0	-0.017	-0.016	3.724	0.613	1.080	0.005	-0.169	-0.302	0.001
28	A	28	GLU	-1	-0.931	-0.958	2.379	-17.964	-13.261	1.283	-3.156	-2.830	-0.038
29	A	29	GLU	-1	-0.817	-0.917	5.296	-0.781	-0.786	-0.001	0.000	0.007	0.000
30	A	30	HIS	0	-0.049	-0.033	7.404	0.047	0.047	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.043	-0.017	10.540	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.028	-0.012	13.525	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.764	-0.887	17.066	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.849	0.912	20.396	0.143	0.143	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.904	-0.945	22.965	-0.229	-0.229	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.847	-0.911	18.228	-0.412	-0.412	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.005	-0.018	20.579	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.937	-0.977	22.908	-0.342	-0.342	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.908	0.950	15.935	0.520	0.520	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.005	0.011	15.435	-0.059	-0.059	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.953	0.940	19.031	0.368	0.368	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.008	0.022	20.645	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.897	0.961	12.086	1.045	1.045	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.901	0.965	16.577	0.370	0.370	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.049	0.006	17.205	-0.031	-0.031	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.890	-0.920	16.407	-0.565	-0.565	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.067	-0.053	11.401	-0.123	-0.123	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.011	0.010	12.801	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.037	-0.024	12.938	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.883	-0.934	15.550	-0.410	-0.410	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.001	0.001	18.010	0.063	0.063	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.043	-0.021	18.164	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.066	-0.052	17.903	0.081	0.081	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.010	0.041	15.782	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.008	-0.002	14.828	0.055	0.055	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.012	-0.011	9.929	0.140	0.140	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.022	-0.041	6.885	0.168	0.168	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.009	-0.003	5.590	0.288	0.288	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.713	-0.809	4.125	-3.120	-3.085	-0.001	-0.043	0.010	0.000
60	A	60	GLY	0	0.009	0.023	4.029	-0.677	-0.451	0.000	-0.061	-0.164	0.000
61	A	61	ASP	-1	-0.926	-0.967	5.513	-0.470	-0.470	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.018	-0.003	7.723	0.261	0.261	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.896	0.954	8.764	1.311	1.311	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.027	0.014	10.864	0.225	0.225	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.027	-0.052	13.071	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.030	0.019	15.613	0.073	0.073	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.046	0.002	17.835	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.020	0.015	17.877	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.000	0.008	17.310	0.036	0.036	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.018	0.020	11.763	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.014	-0.001	13.738	0.043	0.043	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.826	0.885	15.535	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.025	-0.010	7.894	0.152	0.152	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.000	0.000	9.910	0.036	0.036	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.005	0.007	12.360	0.113	0.113	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.934	-0.969	15.149	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.836	0.911	6.984	0.269	0.269	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.793	0.896	10.536	-0.501	-0.501	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.048	-0.020	15.383	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.018	-0.007	17.097	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.062	0.001	18.472	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.030	-0.005	21.260	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.003	0.020	23.653	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	CYS	0	-0.054	-0.025	25.954	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.001	-0.022	28.514	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.950	0.972	29.582	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.763	-0.893	27.297	0.073	0.073	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.948	0.982	22.333	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.004	0.008	27.026	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.800	-0.871	29.726	0.025	0.025	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.041	0.027	23.158	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.013	-0.012	25.899	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.021	0.011	26.818	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.020	-0.007	27.587	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.749	-0.859	23.013	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.015	-0.014	26.206	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.019	0.021	28.814	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.034	-0.015	26.026	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.053	-0.041	24.187	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.859	-0.918	28.189	-0.062	-0.062	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.047	-0.023	31.033	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.805	0.891	23.853	0.072	0.072	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.020	-0.008	24.160	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.043	0.006	29.914	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.062	0.024	29.770	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.035	0.021	28.143	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.823	0.906	30.095	0.073	0.073	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.023	0.004	33.091	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.061	-0.024	31.129	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.005	-0.017	26.308	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.024	0.010	33.358	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.879	0.926	36.996	0.076	0.076	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.789	-0.879	39.986	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.006	0.005	35.801	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.842	-0.960	39.198	-0.057	-0.057	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.040	-0.016	41.732	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.012	0.006	39.662	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.810	0.916	38.068	0.037	0.037	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.030	-0.031	40.170	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.865	-0.928	42.543	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.019	0.005	34.038	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.010	-0.030	38.282	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.034	40.279	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.889	0.942	39.534	0.030	0.030	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.013	0.012	34.902	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.005	0.008	38.275	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.848	-0.917	40.715	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.008	-0.010	35.624	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.029	-0.021	34.041	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.942	0.972	36.764	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.079	-0.036	36.087	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.009	0.007	29.909	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.781	-0.904	34.432	0.042	0.042	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.875	-0.948	36.817	0.023	0.023	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.733	0.843	31.148	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.026	-0.003	31.062	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	CYM	-1	-0.884	-0.892	35.075	0.051	0.051	0.000	0.000	0.000	0.000
138	A	138	HIS	1	0.807	0.905	37.479	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.952	0.980	32.469	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.057	0.013	28.887	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.043	0.011	25.823	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.043	0.023	27.078	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.032	-0.027	26.864	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.000	0.004	28.828	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.885	-0.958	29.190	0.120	0.120	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.029	0.002	23.792	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.004	0.007	20.519	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.033	-0.038	21.264	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.099	0.019	18.314	0.024	0.024	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.030	-0.032	20.045	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.739	-0.876	22.627	0.091	0.091	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.038	0.012	18.525	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.031	0.012	21.343	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.025	0.019	23.358	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.053	-0.043	23.134	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.827	-0.911	22.447	-0.040	-0.040	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.032	-0.020	24.542	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.026	-0.022	27.699	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.857	-0.932	26.200	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.006	-0.010	26.328	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.056	0.024	29.027	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.038	-0.015	31.769	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.022	-0.011	28.015	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.084	-0.017	33.246	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.758	-0.898	35.844	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.064	-0.019	36.342	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.021	-0.009	37.439	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.078	-0.039	37.831	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.008	-0.014	33.564	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.861	-0.909	37.876	0.021	0.021	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.083	-0.039	40.940	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.055	-0.035	37.810	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.053	0.040	37.512	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.830	0.852	36.284	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.014	0.018	32.346	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.002	0.005	32.465	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.087	-0.044	33.221	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.014	0.016	26.100	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.856	0.922	27.859	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.965	0.984	28.044	-0.071	-0.071	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.864	0.926	27.684	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.000	0.015	22.854	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.775	-0.872	23.986	0.099	0.099	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.087	-0.023	25.206	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.035	0.025	21.088	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.089	0.036	21.512	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.011	-0.025	16.729	-0.068	-0.068	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.032	-0.018	17.640	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.903	-0.934	20.014	0.168	0.168	0.000	0.000	0.000	0.000
190	A	190	LYN	0	-0.057	-0.008	18.284	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	191	TYR	0	0.064	0.039	14.332	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.025	-0.011	17.889	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.799	0.873	20.556	-0.217	-0.217	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.083	-0.023	16.624	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.006	-0.019	16.175	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.831	0.900	11.112	-0.640	-0.640	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.018	0.032	14.898	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.005	0.009	15.298	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.035	-0.024	19.226	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.002	0.037	22.398	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.026	0.001	22.740	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.038	0.003	23.805	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.021	-0.010	24.845	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.069	0.036	24.211	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	205	TRP	0	-0.017	-0.016	21.333	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.006	-0.013	27.483	0.008	0.008	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.046	-0.014	29.191	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	0.013	0.011	31.044	0.003	0.003	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.010	0.013	31.475	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.003	-0.036	29.365	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.046	0.031	28.018	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.013	0.005	28.782	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.864	-0.935	27.104	-0.134	-0.134	0.000	0.000	0.000	0.000
214	A	214	HIS	0	-0.020	-0.023	27.735	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	PRO	0	0.020	0.019	28.525	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	PRO	0	-0.023	0.002	30.742	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.886	0.934	34.408	0.023	0.023	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.029	-0.050	36.980	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.836	-0.881	38.581	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.034	-0.014	36.071	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.026	-0.005	40.047	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.006	0.043	43.482	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ARG	1	1.009	0.967	45.654	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.041	-0.022	48.832	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.054	0.021	49.397	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.913	0.960	50.765	0.020	0.020	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.944	0.971	51.982	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.025	0.021	56.467	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.006	-0.004	55.181	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.038	0.020	51.623	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.030	0.039	51.905	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.011	-0.019	51.794	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.913	0.958	48.190	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.002	-0.006	51.977	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.041	0.031	49.419	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.008	-0.016	47.008	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.003	-0.009	42.730	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.008	0.015	42.235	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.030	0.001	38.153	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.006	0.018	36.050	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.024	-0.037	41.301	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.003	0.003	40.537	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.095	-0.024	46.386	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.083	0.047	46.598	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.033	-0.006	49.321	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.036	0.006	51.790	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.024	0.000	52.495	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	THR	0	0.021	0.007	54.227	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.033	-0.015	58.050	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.007	0.010	58.667	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ILE	0	0.005	-0.004	58.839	0.001	0.001	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.031	0.007	60.644	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.017	-0.015	61.505	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	GLY	0	-0.008	0.008	63.876	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	MET	0	0.009	0.023	65.408	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.034	-0.030	66.009	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.041	0.008	67.808	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	MET	0	-0.029	0.000	62.815	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.043	0.012	67.469	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	SER	0	-0.022	0.007	67.318	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)