FMO DATABASE

FMODB ID: QY24Y

Calculation Name: 3CVM-A-Xray372

Preferred Name: Plasminogen activator inhibitor-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3CVM

Chain ID: A

ChEMBL ID: CHEMBL3475

UniProt ID: P05121

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	380
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6665071.026921
FMO2-HF: Nuclear repulsion	6514673.050115
FMO2-HF: Total energy	-150397.976806
FMO2-MP2: Total energy	-150836.630227

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-0.746	1.599	0.113	-1.277	-1.18	0

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.015

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].
3	A	2	HIS	0	0.025	0.019	3.086	-1.360	0.985	0.113	-1.277	-1.180
4	A	3	HIS	0	0.044	0.017	6.161	0.397	0.397	0.000	0.000	0.000
5	A	4	PRO	0	0.037	0.004	9.364	0.117	0.117	0.000	0.000	0.000
6	A	5	PRO	0	0.038	0.014	8.706	0.119	0.119	0.000	0.000	0.000
7	A	6	SER	0	0.040	0.010	8.185	0.063	0.063	0.000	0.000	0.000
8	A	7	TYR	0	-0.074	-0.001	10.894	0.115	0.115	0.000	0.000	0.000
9	A	8	VAL	0	0.023	-0.004	14.263	0.073	0.073	0.000	0.000	0.000
10	A	9	ALA	0	0.054	0.033	13.232	0.069	0.069	0.000	0.000	0.000
11	A	10	ARG	1	0.855	0.931	12.370	0.788	0.788	0.000	0.000	0.000
12	A	11	LEU	0	0.021	0.019	16.409	0.047	0.047	0.000	0.000	0.000
13	A	12	ALA	0	0.014	0.008	18.438	0.040	0.040	0.000	0.000	0.000
14	A	13	SER	0	-0.001	-0.011	17.060	0.035	0.035	0.000	0.000	0.000
15	A	14	ASP	-1	-0.874	-0.936	19.688	-0.239	-0.239	0.000	0.000	0.000
16	A	15	PHE	0	0.004	0.010	22.007	0.028	0.028	0.000	0.000	0.000
17	A	16	GLY	0	0.051	0.013	23.149	0.023	0.023	0.000	0.000	0.000
18	A	17	VAL	0	-0.017	-0.016	21.750	0.018	0.018	0.000	0.000	0.000
19	A	18	ARG	1	0.811	0.891	24.772	0.244	0.244	0.000	0.000	0.000
20	A	19	VAL	0	-0.011	-0.005	27.374	0.017	0.017	0.000	0.000	0.000
21	A	20	PHE	0	0.016	-0.003	26.986	0.014	0.014	0.000	0.000	0.000
22	A	21	GLN	0	-0.041	-0.015	28.916	0.016	0.016	0.000	0.000	0.000
23	A	22	GLN	0	0.024	0.020	30.653	0.017	0.017	0.000	0.000	0.000
24	A	23	VAL	0	0.017	0.007	32.282	0.009	0.009	0.000	0.000	0.000
25	A	24	ALA	0	-0.014	0.009	31.613	0.008	0.008	0.000	0.000	0.000
26	A	25	GLN	0	-0.069	-0.038	33.664	0.009	0.009	0.000	0.000	0.000
27	A	26	ALA	0	-0.032	-0.002	36.482	0.007	0.007	0.000	0.000	0.000
28	A	27	SER	0	-0.058	-0.061	35.799	0.004	0.004	0.000	0.000	0.000
29	A	28	LYS	1	0.865	0.913	37.145	0.081	0.081	0.000	0.000	0.000
30	A	29	ASP	-1	-0.797	-0.858	38.076	-0.075	-0.075	0.000	0.000	0.000
31	A	30	ARG	1	0.933	0.970	38.120	0.076	0.076	0.000	0.000	0.000
32	A	31	ASN	0	0.045	0.012	34.646	-0.006	-0.006	0.000	0.000	0.000
33	A	32	VAL	0	-0.024	0.017	31.536	0.001	0.001	0.000	0.000	0.000
34	A	33	VAL	0	-0.022	-0.017	27.942	-0.004	-0.004	0.000	0.000	0.000
35	A	34	PHE	0	0.048	0.031	26.090	0.002	0.002	0.000	0.000	0.000
36	A	35	SER	0	-0.012	-0.013	22.433	-0.011	-0.011	0.000	0.000	0.000
37	A	36	PRO	0	-0.013	-0.002	21.399	0.002	0.002	0.000	0.000	0.000
38	A	37	TYR	0	0.065	0.023	17.193	-0.020	-0.020	0.000	0.000	0.000
39	A	38	GLY	0	0.062	0.043	21.003	0.003	0.003	0.000	0.000	0.000
40	A	39	VAL	0	0.006	0.012	24.176	0.016	0.016	0.000	0.000	0.000
41	A	40	ALA	0	-0.008	0.000	21.909	0.007	0.007	0.000	0.000	0.000
42	A	41	SER	0	-0.016	-0.006	21.788	-0.005	-0.005	0.000	0.000	0.000
43	A	42	VAL	0	0.008	-0.007	23.505	0.010	0.010	0.000	0.000	0.000
44	A	43	LEU	0	0.014	0.010	26.958	0.012	0.012	0.000	0.000	0.000
45	A	44	ALA	0	0.012	0.005	23.461	0.005	0.005	0.000	0.000	0.000
46	A	45	MET	0	-0.063	-0.023	25.468	0.013	0.013	0.000	0.000	0.000
47	A	46	LEU	0	0.008	0.008	27.491	0.012	0.012	0.000	0.000	0.000
48	A	47	GLN	0	0.013	0.019	26.168	0.016	0.016	0.000	0.000	0.000
49	A	48	LEU	0	-0.018	-0.003	27.269	0.008	0.008	0.000	0.000	0.000
50	A	49	THR	0	-0.073	-0.041	30.888	0.011	0.011	0.000	0.000	0.000
51	A	50	THR	0	0.038	0.013	33.072	0.006	0.006	0.000	0.000	0.000
52	A	51	GLY	0	0.033	0.037	34.847	-0.004	-0.004	0.000	0.000	0.000
53	A	52	GLY	0	0.048	0.014	37.186	-0.001	-0.001	0.000	0.000	0.000
54	A	53	GLU	-1	-0.839	-0.920	36.698	-0.115	-0.115	0.000	0.000	0.000
55	A	54	THR	0	-0.018	0.003	36.504	-0.004	-0.004	0.000	0.000	0.000
56	A	55	GLN	0	-0.012	-0.002	31.905	-0.010	-0.010	0.000	0.000	0.000
57	A	56	GLN	0	0.026	0.007	32.331	-0.019	-0.019	0.000	0.000	0.000
58	A	57	GLN	0	-0.004	-0.015	32.780	-0.010	-0.010	0.000	0.000	0.000
59	A	58	ILE	0	0.008	-0.001	29.029	-0.009	-0.009	0.000	0.000	0.000
60	A	59	GLN	0	-0.044	-0.032	28.232	-0.008	-0.008	0.000	0.000	0.000
61	A	60	ALA	0	-0.024	-0.005	28.085	-0.014	-0.014	0.000	0.000	0.000
62	A	61	ALA	0	0.001	0.020	29.286	-0.008	-0.008	0.000	0.000	0.000
63	A	62	MET	0	-0.032	-0.015	23.917	-0.009	-0.009	0.000	0.000	0.000
64	A	63	GLY	0	0.016	0.015	24.028	-0.028	-0.028	0.000	0.000	0.000
65	A	64	PHE	0	-0.072	-0.038	21.973	-0.016	-0.016	0.000	0.000	0.000
66	A	65	LYS	1	0.927	0.969	24.473	0.173	0.173	0.000	0.000	0.000
67	A	66	ILE	0	-0.012	-0.013	22.477	-0.019	-0.019	0.000	0.000	0.000
68	A	67	ASP	-1	-0.789	-0.913	23.426	-0.179	-0.179	0.000	0.000	0.000
69	A	68	ASP	-1	-0.864	-0.908	23.201	-0.209	-0.209	0.000	0.000	0.000
70	A	69	LYS	1	0.930	0.940	20.881	0.168	0.168	0.000	0.000	0.000
71	A	70	GLY	0	-0.004	-0.004	18.139	-0.015	-0.015	0.000	0.000	0.000
72	A	71	MET	0	-0.016	0.013	17.437	-0.067	-0.067	0.000	0.000	0.000
73	A	72	ALA	0	0.112	0.054	18.317	-0.033	-0.033	0.000	0.000	0.000
74	A	73	PRO	0	-0.086	-0.059	16.883	-0.009	-0.009	0.000	0.000	0.000
75	A	74	ALA	0	0.013	0.015	13.929	-0.034	-0.034	0.000	0.000	0.000
76	A	75	LEU	0	0.043	0.026	14.138	-0.077	-0.077	0.000	0.000	0.000
77	A	76	ARG	1	0.905	0.947	16.197	0.244	0.244	0.000	0.000	0.000
78	A	77	HIS	0	-0.112	-0.065	7.890	0.024	0.024	0.000	0.000	0.000
79	A	78	LEU	0	0.008	0.014	11.620	-0.095	-0.095	0.000	0.000	0.000
80	A	79	TYR	0	0.046	0.010	12.927	-0.028	-0.028	0.000	0.000	0.000
81	A	80	LYS	1	0.899	0.952	12.471	0.400	0.400	0.000	0.000	0.000
82	A	81	GLU	-1	-0.832	-0.927	7.073	-1.936	-1.936	0.000	0.000	0.000
83	A	82	LEU	0	-0.039	-0.008	10.250	0.020	0.020	0.000	0.000	0.000
84	A	83	MET	0	0.003	0.027	12.998	0.062	0.062	0.000	0.000	0.000
85	A	84	GLY	0	0.025	0.032	11.306	0.069	0.069	0.000	0.000	0.000
86	A	85	PRO	0	0.014	-0.009	12.182	-0.005	-0.005	0.000	0.000	0.000
87	A	86	TRP	0	-0.016	0.002	7.163	0.263	0.263	0.000	0.000	0.000
88	A	87	ASN	0	0.013	0.019	9.572	-0.074	-0.074	0.000	0.000	0.000
89	A	88	LYS	1	0.815	0.913	10.134	0.038	0.038	0.000	0.000	0.000
90	A	89	ASP	-1	-0.788	-0.868	14.077	-0.118	-0.118	0.000	0.000	0.000
91	A	90	GLU	-1	-0.812	-0.885	15.155	-0.146	-0.146	0.000	0.000	0.000
92	A	91	ILE	0	0.000	-0.010	13.998	-0.014	-0.014	0.000	0.000	0.000
93	A	92	SER	0	-0.001	-0.001	17.676	0.010	0.010	0.000	0.000	0.000
94	A	93	THR	0	-0.039	-0.052	18.605	-0.010	-0.010	0.000	0.000	0.000
95	A	94	THR	0	-0.033	-0.024	21.294	0.010	0.010	0.000	0.000	0.000
96	A	95	ASP	-1	-0.811	-0.887	22.872	-0.227	-0.227	0.000	0.000	0.000
97	A	96	ALA	0	-0.032	-0.026	25.678	0.009	0.009	0.000	0.000	0.000
98	A	97	ILE	0	-0.008	0.004	29.218	-0.003	-0.003	0.000	0.000	0.000
99	A	98	PHE	0	-0.012	-0.011	32.308	0.008	0.008	0.000	0.000	0.000
100	A	99	VAL	0	-0.001	-0.006	35.950	-0.002	-0.002	0.000	0.000	0.000
101	A	100	GLN	0	-0.001	-0.019	38.612	0.001	0.001	0.000	0.000	0.000
102	A	101	ARG	1	0.846	0.903	42.442	0.052	0.052	0.000	0.000	0.000
103	A	102	ASP	-1	-0.872	-0.923	43.680	-0.054	-0.054	0.000	0.000	0.000
104	A	103	LEU	0	-0.010	0.010	40.202	0.001	0.001	0.000	0.000	0.000
105	A	104	LYS	1	0.959	0.974	42.777	0.056	0.056	0.000	0.000	0.000
106	A	105	LEU	0	-0.028	0.000	37.560	-0.002	-0.002	0.000	0.000	0.000
107	A	106	VAL	0	0.020	0.024	37.973	0.005	0.005	0.000	0.000	0.000
108	A	107	GLN	0	-0.030	-0.024	38.340	0.000	0.000	0.000	0.000	0.000
109	A	108	GLY	0	0.021	0.008	35.773	-0.001	-0.001	0.000	0.000	0.000
110	A	109	PHE	0	0.031	0.012	32.611	-0.006	-0.006	0.000	0.000	0.000
111	A	110	MET	0	0.031	0.021	32.297	-0.010	-0.010	0.000	0.000	0.000
112	A	111	PRO	0	-0.012	-0.010	31.143	-0.007	-0.007	0.000	0.000	0.000
113	A	112	HIS	0	-0.030	-0.024	27.451	-0.001	-0.001	0.000	0.000	0.000
114	A	113	PHE	0	0.086	0.033	27.614	-0.013	-0.013	0.000	0.000	0.000
115	A	114	PHE	0	0.020	0.014	26.661	-0.015	-0.015	0.000	0.000	0.000
116	A	115	ARG	1	0.901	0.959	25.159	0.132	0.132	0.000	0.000	0.000
117	A	116	LEU	0	-0.020	-0.004	23.138	-0.017	-0.017	0.000	0.000	0.000
118	A	117	PHE	0	0.075	0.037	21.892	-0.029	-0.029	0.000	0.000	0.000
119	A	118	ARG	1	0.738	0.876	22.371	0.141	0.141	0.000	0.000	0.000
120	A	119	SER	0	0.047	0.027	24.194	0.005	0.005	0.000	0.000	0.000
121	A	120	THR	0	-0.016	-0.008	26.046	0.014	0.014	0.000	0.000	0.000
122	A	121	VAL	0	0.026	0.006	29.304	-0.005	-0.005	0.000	0.000	0.000
123	A	122	LYS	1	0.904	0.960	32.529	0.074	0.074	0.000	0.000	0.000
124	A	123	GLN	0	0.047	0.026	35.775	-0.001	-0.001	0.000	0.000	0.000
125	A	124	VAL	0	-0.059	-0.032	38.609	0.002	0.002	0.000	0.000	0.000
126	A	125	ASP	-1	-0.718	-0.827	41.410	-0.052	-0.052	0.000	0.000	0.000
127	A	126	PHE	0	-0.005	-0.023	39.033	0.000	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.018	0.007	45.124	0.001	0.001	0.000	0.000	0.000
129	A	128	GLU	-1	-0.932	-0.953	46.839	-0.045	-0.045	0.000	0.000	0.000
130	A	129	VAL	0	-0.009	-0.012	46.069	-0.001	-0.001	0.000	0.000	0.000
131	A	130	GLU	-1	-0.771	-0.851	45.086	-0.057	-0.057	0.000	0.000	0.000
132	A	131	ARG	1	0.907	0.958	43.159	0.048	0.048	0.000	0.000	0.000
133	A	132	ALA	0	-0.002	0.004	42.090	-0.002	-0.002	0.000	0.000	0.000
134	A	133	ARG	1	0.830	0.866	40.470	0.057	0.057	0.000	0.000	0.000
135	A	134	PHE	0	0.006	0.007	39.890	-0.003	-0.003	0.000	0.000	0.000
136	A	135	ILE	0	-0.052	-0.034	37.734	-0.002	-0.002	0.000	0.000	0.000
137	A	136	ILE	0	-0.003	0.011	34.875	-0.003	-0.003	0.000	0.000	0.000
138	A	137	ASN	0	0.003	0.004	35.035	-0.009	-0.009	0.000	0.000	0.000
139	A	138	ASP	-1	-0.831	-0.894	35.420	-0.066	-0.066	0.000	0.000	0.000
140	A	139	TRP	0	0.027	0.012	27.452	0.001	0.001	0.000	0.000	0.000
141	A	140	VAL	0	0.034	0.019	30.700	-0.005	-0.005	0.000	0.000	0.000
142	A	141	LYS	1	0.820	0.919	30.760	0.064	0.064	0.000	0.000	0.000
143	A	142	THR	0	-0.055	-0.024	30.049	0.003	0.003	0.000	0.000	0.000
144	A	143	HIS	0	-0.033	-0.032	26.102	0.000	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.059	-0.034	26.135	-0.010	-0.010	0.000	0.000	0.000
146	A	145	LYS	1	0.790	0.874	23.135	0.104	0.104	0.000	0.000	0.000
147	A	146	GLY	0	-0.002	0.001	29.018	0.007	0.007	0.000	0.000	0.000
148	A	147	MET	0	-0.061	0.009	28.067	-0.001	-0.001	0.000	0.000	0.000
149	A	148	ILE	0	-0.019	-0.008	29.636	0.002	0.002	0.000	0.000	0.000
150	A	149	SER	0	0.010	-0.002	32.973	-0.001	-0.001	0.000	0.000	0.000
151	A	150	HIS	0	0.018	-0.007	35.992	0.001	0.001	0.000	0.000	0.000
152	A	151	LEU	0	0.031	0.026	32.586	0.000	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.025	0.020	35.986	0.000	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.075	0.039	39.299	0.004	0.004	0.000	0.000	0.000
155	A	154	THR	0	0.021	-0.013	42.676	-0.001	-0.001	0.000	0.000	0.000
156	A	155	GLY	0	0.000	0.004	46.124	0.000	0.000	0.000	0.000	0.000
157	A	156	ALA	0	-0.047	-0.014	40.843	-0.001	-0.001	0.000	0.000	0.000
158	A	157	VAL	0	-0.006	-0.007	40.808	-0.004	-0.004	0.000	0.000	0.000
159	A	158	ASP	-1	-0.853	-0.941	43.448	-0.059	-0.059	0.000	0.000	0.000
160	A	159	GLN	0	0.014	0.018	45.964	-0.001	-0.001	0.000	0.000	0.000
161	A	160	LEU	0	-0.014	-0.003	47.280	0.001	0.001	0.000	0.000	0.000
162	A	161	THR	0	-0.059	-0.026	41.111	-0.004	-0.004	0.000	0.000	0.000
163	A	162	ARG	1	0.789	0.867	41.749	0.066	0.066	0.000	0.000	0.000
164	A	163	LEU	0	0.009	-0.010	34.370	0.000	0.000	0.000	0.000	0.000
165	A	164	VAL	0	-0.025	0.002	34.806	-0.001	-0.001	0.000	0.000	0.000
166	A	165	LEU	0	-0.001	-0.005	30.381	0.000	0.000	0.000	0.000	0.000
167	A	166	VAL	0	-0.013	-0.015	29.908	0.002	0.002	0.000	0.000	0.000
168	A	167	ASN	0	-0.009	-0.011	22.763	-0.004	-0.004	0.000	0.000	0.000
169	A	168	ALA	0	0.013	0.018	25.568	0.014	0.014	0.000	0.000	0.000
170	A	169	LEU	0	-0.018	0.005	19.326	-0.021	-0.021	0.000	0.000	0.000
171	A	170	TYR	0	0.050	0.012	22.043	0.020	0.020	0.000	0.000	0.000
172	A	171	PHE	0	-0.024	-0.016	17.072	-0.027	-0.027	0.000	0.000	0.000
173	A	172	ASN	0	0.019	0.010	20.021	0.021	0.021	0.000	0.000	0.000
174	A	173	GLY	0	0.018	0.029	18.738	0.000	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.003	-0.012	18.916	0.018	0.018	0.000	0.000	0.000
176	A	175	TRP	0	-0.037	-0.030	19.085	-0.015	-0.015	0.000	0.000	0.000
177	A	176	LYS	1	0.783	0.866	13.885	-0.024	-0.024	0.000	0.000	0.000
178	A	177	THR	0	-0.062	-0.033	19.064	0.023	0.023	0.000	0.000	0.000
179	A	178	PRO	0	0.024	0.022	22.635	-0.011	-0.011	0.000	0.000	0.000
180	A	179	PHE	0	-0.011	-0.001	24.888	0.008	0.008	0.000	0.000	0.000
181	A	180	PRO	0	0.012	0.004	28.325	0.000	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.814	-0.909	31.285	-0.022	-0.022	0.000	0.000	0.000
183	A	182	SER	0	-0.052	-0.025	33.981	-0.001	-0.001	0.000	0.000	0.000
184	A	183	SER	0	-0.058	-0.031	33.180	0.003	0.003	0.000	0.000	0.000
185	A	184	THR	0	-0.069	-0.048	33.690	-0.004	-0.004	0.000	0.000	0.000
186	A	185	HIS	0	-0.028	0.004	35.549	0.002	0.002	0.000	0.000	0.000
187	A	186	ARG	1	0.880	0.930	38.130	0.035	0.035	0.000	0.000	0.000
188	A	187	ARG	1	0.900	0.931	36.961	0.040	0.040	0.000	0.000	0.000
189	A	188	LEU	0	-0.002	0.002	40.217	-0.002	-0.002	0.000	0.000	0.000
190	A	189	PHE	0	-0.005	-0.002	34.356	-0.001	-0.001	0.000	0.000	0.000
191	A	190	HIS	0	0.001	-0.008	39.264	0.004	0.004	0.000	0.000	0.000
192	A	191	LYS	1	0.834	0.909	39.106	0.052	0.052	0.000	0.000	0.000
193	A	192	SER	0	-0.013	-0.040	39.379	0.002	0.002	0.000	0.000	0.000
194	A	193	ASP	-1	-0.858	-0.893	41.144	-0.053	-0.053	0.000	0.000	0.000
195	A	194	GLY	0	0.012	0.011	43.806	0.003	0.003	0.000	0.000	0.000
196	A	195	SER	0	-0.114	-0.073	45.180	0.003	0.003	0.000	0.000	0.000
197	A	196	THR	0	-0.008	-0.024	43.362	-0.001	-0.001	0.000	0.000	0.000
198	A	197	VAL	0	0.015	0.017	40.868	0.002	0.002	0.000	0.000	0.000
199	A	198	SER	0	0.001	0.005	41.882	-0.001	-0.001	0.000	0.000	0.000
200	A	199	VAL	0	0.038	0.020	37.207	0.001	0.001	0.000	0.000	0.000
201	A	200	PRO	0	-0.016	-0.024	36.257	0.003	0.003	0.000	0.000	0.000
202	A	201	MET	0	-0.014	0.016	33.920	-0.006	-0.006	0.000	0.000	0.000
203	A	202	MET	0	0.023	0.037	28.276	0.006	0.006	0.000	0.000	0.000
204	A	203	ALA	0	0.001	-0.010	30.966	-0.003	-0.003	0.000	0.000	0.000
205	A	204	GLN	0	0.009	-0.003	24.582	0.010	0.010	0.000	0.000	0.000
206	A	205	THR	0	0.013	0.003	28.362	-0.006	-0.006	0.000	0.000	0.000
207	A	206	ASN	0	-0.009	0.008	22.492	0.015	0.015	0.000	0.000	0.000
208	A	207	LYS	1	0.912	0.948	21.257	-0.032	-0.032	0.000	0.000	0.000
209	A	208	PHE	0	0.069	0.036	20.179	0.002	0.002	0.000	0.000	0.000
210	A	209	ASN	0	-0.015	-0.005	14.126	0.045	0.045	0.000	0.000	0.000
211	A	210	TYR	0	0.030	-0.030	18.679	-0.008	-0.008	0.000	0.000	0.000
212	A	211	THR	0	-0.020	-0.030	20.573	0.003	0.003	0.000	0.000	0.000
213	A	212	GLU	-1	-0.895	-0.933	22.633	-0.070	-0.070	0.000	0.000	0.000
214	A	213	PHE	0	0.008	-0.014	25.072	-0.012	-0.012	0.000	0.000	0.000
215	A	214	THR	0	0.029	0.017	26.974	0.008	0.008	0.000	0.000	0.000
216	A	215	THR	0	-0.033	-0.015	29.891	-0.005	-0.005	0.000	0.000	0.000
217	A	216	PRO	0	0.007	-0.018	31.486	0.004	0.004	0.000	0.000	0.000
218	A	217	ASP	-1	-0.895	-0.929	33.982	-0.080	-0.080	0.000	0.000	0.000
219	A	218	GLY	0	0.001	0.009	34.890	0.005	0.005	0.000	0.000	0.000
220	A	219	HIS	0	-0.073	-0.042	34.369	0.003	0.003	0.000	0.000	0.000
221	A	220	TYR	0	0.045	0.018	31.097	-0.007	-0.007	0.000	0.000	0.000
222	A	221	TYR	0	-0.052	-0.030	28.107	-0.001	-0.001	0.000	0.000	0.000
223	A	222	ASP	-1	-0.788	-0.856	27.222	-0.079	-0.079	0.000	0.000	0.000
224	A	223	ILE	0	-0.012	-0.018	21.364	-0.011	-0.011	0.000	0.000	0.000
225	A	224	LEU	0	0.007	0.004	21.572	0.006	0.006	0.000	0.000	0.000
226	A	225	GLU	-1	-0.769	-0.850	14.558	-0.326	-0.326	0.000	0.000	0.000
227	A	226	LEU	0	-0.014	0.003	19.119	0.022	0.022	0.000	0.000	0.000
228	A	227	PRO	0	-0.017	-0.009	15.076	-0.030	-0.030	0.000	0.000	0.000
229	A	228	TYR	0	0.031	-0.002	15.769	0.017	0.017	0.000	0.000	0.000
230	A	229	HIS	0	-0.048	-0.057	15.096	0.027	0.027	0.000	0.000	0.000
231	A	230	GLY	0	0.005	0.010	12.863	0.053	0.053	0.000	0.000	0.000
232	A	231	ASP	-1	-0.865	-0.920	10.000	0.025	0.025	0.000	0.000	0.000
233	A	232	THR	0	-0.062	-0.052	6.932	-0.054	-0.054	0.000	0.000	0.000
234	A	233	LEU	0	-0.006	-0.001	9.500	-0.118	-0.118	0.000	0.000	0.000
235	A	234	SER	0	-0.033	-0.038	13.197	0.041	0.041	0.000	0.000	0.000
236	A	235	MET	0	0.019	0.019	15.828	-0.017	-0.017	0.000	0.000	0.000
237	A	236	PHE	0	0.005	-0.008	14.350	0.018	0.018	0.000	0.000	0.000
238	A	237	ILE	0	-0.039	0.005	19.906	0.005	0.005	0.000	0.000	0.000
239	A	238	ALA	0	0.038	-0.006	23.478	0.002	0.002	0.000	0.000	0.000
240	A	239	ALA	0	0.006	-0.015	25.565	-0.001	-0.001	0.000	0.000	0.000
241	A	240	PRO	0	0.012	0.031	29.474	0.000	0.000	0.000	0.000	0.000
242	A	241	TYR	0	0.025	0.023	32.139	0.005	0.005	0.000	0.000	0.000
243	A	242	GLU	-1	-0.838	-0.925	33.597	-0.046	-0.046	0.000	0.000	0.000
244	A	243	LYS	1	0.803	0.885	36.673	0.048	0.048	0.000	0.000	0.000
245	A	244	GLU	-1	-0.924	-0.952	38.871	-0.053	-0.053	0.000	0.000	0.000
246	A	245	VAL	0	-0.017	0.001	35.049	-0.002	-0.002	0.000	0.000	0.000
247	A	246	PRO	0	0.014	0.001	36.724	-0.004	-0.004	0.000	0.000	0.000
248	A	247	LEU	0	0.046	0.024	30.606	-0.004	-0.004	0.000	0.000	0.000
249	A	248	SER	0	-0.008	-0.015	32.655	-0.006	-0.006	0.000	0.000	0.000
250	A	249	ALA	0	-0.032	-0.008	34.016	-0.004	-0.004	0.000	0.000	0.000
251	A	250	LEU	0	0.017	0.016	26.536	-0.006	-0.006	0.000	0.000	0.000
252	A	251	THR	0	-0.004	-0.017	29.003	-0.011	-0.011	0.000	0.000	0.000
253	A	252	ASN	0	0.015	0.015	29.811	-0.014	-0.014	0.000	0.000	0.000
254	A	253	ILE	0	-0.008	0.006	28.093	0.000	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.027	0.009	23.190	-0.013	-0.013	0.000	0.000	0.000
256	A	255	SER	0	0.065	0.019	23.214	-0.008	-0.008	0.000	0.000	0.000
257	A	256	ALA	0	0.031	0.008	18.431	-0.007	-0.007	0.000	0.000	0.000
258	A	257	GLN	0	-0.002	0.001	18.050	-0.064	-0.064	0.000	0.000	0.000
259	A	258	LEU	0	-0.001	0.011	18.733	-0.013	-0.013	0.000	0.000	0.000
260	A	259	ILE	0	0.025	0.016	16.955	0.003	0.003	0.000	0.000	0.000
261	A	260	SER	0	-0.019	-0.016	13.559	-0.043	-0.043	0.000	0.000	0.000
262	A	261	HIS	0	-0.007	0.009	15.177	-0.025	-0.025	0.000	0.000	0.000
263	A	262	TRP	0	0.042	0.015	17.645	0.008	0.008	0.000	0.000	0.000
264	A	263	LYS	1	0.791	0.889	11.073	0.399	0.399	0.000	0.000	0.000
265	A	264	GLY	0	-0.041	-0.015	13.822	0.003	0.003	0.000	0.000	0.000
266	A	265	ASN	0	-0.046	-0.035	14.783	0.049	0.049	0.000	0.000	0.000
267	A	266	MET	0	-0.063	0.001	16.185	0.014	0.014	0.000	0.000	0.000
268	A	267	THR	0	0.020	0.020	16.835	0.012	0.012	0.000	0.000	0.000
269	A	268	ARG	1	0.829	0.905	13.530	0.027	0.027	0.000	0.000	0.000
270	A	269	LEU	0	0.017	0.008	19.558	0.016	0.016	0.000	0.000	0.000
271	A	270	PRO	0	-0.064	-0.031	23.355	-0.003	-0.003	0.000	0.000	0.000
272	A	271	ARG	1	0.904	0.951	25.072	0.046	0.046	0.000	0.000	0.000
273	A	272	LEU	0	-0.034	-0.003	27.416	0.003	0.003	0.000	0.000	0.000
274	A	273	LEU	0	0.002	0.008	24.888	-0.003	-0.003	0.000	0.000	0.000
275	A	274	VAL	0	-0.045	-0.053	29.075	0.005	0.005	0.000	0.000	0.000
276	A	275	LEU	0	0.049	0.025	26.351	-0.004	-0.004	0.000	0.000	0.000
277	A	276	PRO	0	-0.013	-0.008	30.533	0.004	0.004	0.000	0.000	0.000
278	A	277	LYS	1	0.794	0.889	30.979	0.040	0.040	0.000	0.000	0.000
279	A	278	PHE	0	0.004	-0.009	27.106	0.001	0.001	0.000	0.000	0.000
280	A	279	SER	0	-0.019	-0.009	30.956	-0.002	-0.002	0.000	0.000	0.000
281	A	280	LEU	0	-0.015	-0.003	30.800	0.004	0.004	0.000	0.000	0.000
282	A	281	GLU	-1	-0.849	-0.918	31.653	-0.086	-0.086	0.000	0.000	0.000
283	A	282	THR	0	-0.090	-0.044	32.897	0.002	0.002	0.000	0.000	0.000
284	A	283	GLU	-1	-0.813	-0.907	33.719	-0.095	-0.095	0.000	0.000	0.000
285	A	284	VAL	0	-0.036	0.013	33.487	0.005	0.005	0.000	0.000	0.000
286	A	285	ASP	-1	-0.842	-0.911	35.713	-0.102	-0.102	0.000	0.000	0.000
287	A	286	LEU	0	-0.059	-0.039	31.172	-0.001	-0.001	0.000	0.000	0.000
288	A	287	ARG	1	0.791	0.897	35.498	0.085	0.085	0.000	0.000	0.000
289	A	288	LYS	1	0.990	0.988	37.829	0.080	0.080	0.000	0.000	0.000
290	A	289	PRO	0	0.022	0.008	34.126	-0.001	-0.001	0.000	0.000	0.000
291	A	290	LEU	0	0.027	0.018	31.055	-0.007	-0.007	0.000	0.000	0.000
292	A	291	GLU	-1	-0.818	-0.895	34.563	-0.095	-0.095	0.000	0.000	0.000
293	A	292	ASN	0	-0.082	-0.046	36.248	0.004	0.004	0.000	0.000	0.000
294	A	293	LEU	0	-0.046	-0.016	30.111	-0.004	-0.004	0.000	0.000	0.000
295	A	294	GLY	0	0.006	0.007	33.260	-0.007	-0.007	0.000	0.000	0.000
296	A	295	MET	0	-0.056	-0.014	31.009	0.000	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.001	-0.007	35.796	0.005	0.005	0.000	0.000	0.000
298	A	297	ASP	-1	-0.769	-0.876	39.544	-0.087	-0.087	0.000	0.000	0.000
299	A	298	MET	0	0.002	0.016	33.529	0.003	0.003	0.000	0.000	0.000
300	A	299	PHE	0	0.001	-0.001	35.966	0.002	0.002	0.000	0.000	0.000
301	A	300	ARG	1	0.817	0.902	41.256	0.093	0.093	0.000	0.000	0.000
302	A	301	GLN	0	-0.017	-0.021	44.522	-0.002	-0.002	0.000	0.000	0.000
303	A	302	PHE	0	-0.030	-0.025	46.175	0.001	0.001	0.000	0.000	0.000
304	A	303	GLN	0	-0.005	0.001	44.413	0.001	0.001	0.000	0.000	0.000
305	A	304	ALA	0	-0.058	-0.003	41.013	-0.003	-0.003	0.000	0.000	0.000
306	A	305	ASP	-1	-0.816	-0.889	39.825	-0.088	-0.088	0.000	0.000	0.000
307	A	306	PHE	0	0.016	-0.020	35.937	-0.008	-0.008	0.000	0.000	0.000
308	A	307	THR	0	0.008	-0.009	39.304	0.000	0.000	0.000	0.000	0.000
309	A	308	SER	0	-0.056	-0.044	35.013	0.004	0.004	0.000	0.000	0.000
310	A	309	LEU	0	-0.054	-0.008	35.643	-0.003	-0.003	0.000	0.000	0.000
311	A	310	SER	0	-0.052	-0.072	37.500	0.005	0.005	0.000	0.000	0.000
312	A	311	ASP	-1	-0.870	-0.928	41.293	-0.074	-0.074	0.000	0.000	0.000
313	A	312	GLN	0	-0.082	-0.025	44.446	0.003	0.003	0.000	0.000	0.000
314	A	313	GLU	-1	-0.789	-0.879	45.604	-0.059	-0.059	0.000	0.000	0.000
315	A	314	PRO	0	0.029	0.011	44.955	-0.003	-0.003	0.000	0.000	0.000
316	A	315	LEU	0	-0.018	0.002	41.005	0.000	0.000	0.000	0.000	0.000
317	A	316	HIS	1	0.919	0.948	40.356	0.077	0.077	0.000	0.000	0.000
318	A	317	VAL	0	0.017	0.002	35.380	-0.003	-0.003	0.000	0.000	0.000
319	A	318	ALA	0	-0.098	-0.022	37.644	-0.003	-0.003	0.000	0.000	0.000
320	A	319	LEU	0	0.133	0.008	38.242	0.005	0.005	0.000	0.000	0.000
321	A	320	ALA	0	-0.039	-0.014	33.729	-0.001	-0.001	0.000	0.000	0.000
322	A	321	LEU	0	0.006	0.045	34.533	-0.003	-0.003	0.000	0.000	0.000
323	A	322	GLN	0	0.030	-0.026	26.760	-0.008	-0.008	0.000	0.000	0.000
324	A	323	LYS	1	0.778	0.905	31.726	0.097	0.097	0.000	0.000	0.000
325	A	324	VAL	0	-0.057	-0.021	27.103	-0.010	-0.010	0.000	0.000	0.000
326	A	325	LYS	1	0.883	0.939	28.683	0.097	0.097	0.000	0.000	0.000
327	A	326	ILE	0	-0.008	-0.006	24.786	-0.014	-0.014	0.000	0.000	0.000
328	A	327	GLU	-1	-0.904	-0.951	27.587	-0.082	-0.082	0.000	0.000	0.000
329	A	328	VAL	0	-0.020	-0.003	25.608	-0.006	-0.006	0.000	0.000	0.000
330	A	329	ASN	0	0.011	0.005	27.259	0.013	0.013	0.000	0.000	0.000
331	A	330	GLU	-1	-0.619	-0.792	27.199	-0.050	-0.050	0.000	0.000	0.000
332	A	331	SER	0	-0.032	-0.016	26.104	0.002	0.002	0.000	0.000	0.000
333	A	332	GLY	0	0.068	0.018	23.140	0.002	0.002	0.000	0.000	0.000
334	A	333	THR	0	-0.090	-0.026	22.131	-0.006	-0.006	0.000	0.000	0.000
335	A	334	VAL	0	0.023	0.029	22.798	-0.008	-0.008	0.000	0.000	0.000
336	A	335	ALA	0	0.005	-0.002	23.268	0.002	0.002	0.000	0.000	0.000
337	A	336	SER	0	0.002	-0.028	24.389	-0.004	-0.004	0.000	0.000	0.000
338	A	337	SER	0	0.032	0.007	24.647	0.004	0.004	0.000	0.000	0.000
339	A	338	SER	0	-0.049	-0.038	26.839	0.001	0.001	0.000	0.000	0.000
340	A	339	THR	0	0.001	-0.003	27.163	0.007	0.007	0.000	0.000	0.000
341	A	340	ALA	0	0.001	0.006	29.999	-0.001	-0.001	0.000	0.000	0.000
342	A	341	VAL	0	0.039	0.019	31.934	-0.004	-0.004	0.000	0.000	0.000
343	A	342	ILE	0	-0.070	-0.015	34.420	0.001	0.001	0.000	0.000	0.000
344	A	343	VAL	0	0.002	-0.009	37.382	0.006	0.006	0.000	0.000	0.000
345	A	344	SER	0	0.054	-0.008	39.475	0.007	0.007	0.000	0.000	0.000
346	A	345	ALA	0	-0.102	-0.038	38.581	0.001	0.001	0.000	0.000	0.000
347	A	346	ARG	1	0.302	0.282	36.972	0.089	0.089	0.000	0.000	0.000
348	A	347	MET	0	-0.084	-0.169	30.700	0.015	0.015	0.000	0.000	0.000
349	A	348	ALA	0	0.117	0.053	27.367	0.018	0.018	0.000	0.000	0.000
350	A	349	PRO	0	0.047	-0.013	26.499	-0.013	-0.013	0.000	0.000	0.000
351	A	350	GLU	-1	-0.042	-0.081	25.873	-0.113	-0.113	0.000	0.000	0.000
352	A	351	GLU	-1	-0.894	-0.985	26.650	-0.063	-0.063	0.000	0.000	0.000
353	A	352	ILE	0	0.073	0.034	26.914	0.001	0.001	0.000	0.000	0.000
354	A	353	ILE	0	-0.034	-0.032	29.944	0.003	0.003	0.000	0.000	0.000
355	A	354	ILE	0	-0.075	0.009	29.857	0.000	0.000	0.000	0.000	0.000
356	A	355	ASP	-1	-0.824	-0.920	32.584	-0.056	-0.056	0.000	0.000	0.000
357	A	356	ARG	1	0.849	0.924	32.834	0.072	0.072	0.000	0.000	0.000
358	A	357	PRO	0	0.002	-0.008	33.799	-0.005	-0.005	0.000	0.000	0.000
359	A	358	PHE	0	0.031	0.030	28.558	-0.003	-0.003	0.000	0.000	0.000
360	A	359	LEU	0	0.123	0.071	25.860	-0.004	-0.004	0.000	0.000	0.000
361	A	360	PHE	0	-0.160	0.007	23.127	-0.002	-0.002	0.000	0.000	0.000
362	A	361	VAL	0	-0.027	-0.022	18.985	-0.006	-0.006	0.000	0.000	0.000
363	A	362	VAL	0	0.006	0.032	18.025	-0.009	-0.009	0.000	0.000	0.000
364	A	363	ARG	1	0.868	0.925	12.830	0.553	0.553	0.000	0.000	0.000
365	A	364	HIS	0	0.062	0.065	8.186	-0.004	-0.004	0.000	0.000	0.000
366	A	365	ASN	0	-0.028	-0.043	9.434	-0.068	-0.068	0.000	0.000	0.000
367	A	366	PRO	0	-0.013	0.006	5.071	0.007	0.007	0.000	0.000	0.000
368	A	367	THR	0	-0.006	-0.010	7.088	-0.112	-0.112	0.000	0.000	0.000
369	A	368	GLY	0	0.017	0.006	9.784	0.124	0.124	0.000	0.000	0.000
370	A	369	THR	0	-0.010	-0.020	12.278	0.153	0.153	0.000	0.000	0.000
371	A	370	VAL	0	0.006	0.004	14.866	0.015	0.015	0.000	0.000	0.000
372	A	371	LEU	0	-0.012	-0.011	15.332	0.011	0.011	0.000	0.000	0.000
373	A	372	PHE	0	0.014	-0.003	19.242	0.027	0.027	0.000	0.000	0.000
374	A	373	MET	0	-0.041	-0.018	22.316	-0.020	-0.020	0.000	0.000	0.000
375	A	374	GLY	0	-0.029	-0.042	25.187	0.003	0.003	0.000	0.000	0.000
376	A	375	GLN	0	-0.014	-0.030	29.009	-0.001	-0.001	0.000	0.000	0.000
377	A	376	VAL	0	0.023	0.011	29.928	0.004	0.004	0.000	0.000	0.000
378	A	377	MET	0	-0.002	0.004	32.786	-0.001	-0.001	0.000	0.000	0.000
379	A	378	GLU	-1	-0.825	-0.911	36.166	-0.054	-0.054	0.000	0.000	0.000
380	A	379	PRO	0	-0.035	0.013	34.227	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)