FMO DATABASE

FMODB ID: QY66Y

Calculation Name: 1C5G-A-Xray372

Preferred Name: Plasminogen activator inhibitor-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1C5G

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:

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	379
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6592882.09914
FMO2-HF: Nuclear repulsion	6442335.798722
FMO2-HF: Total energy	-150546.300418
FMO2-MP2: Total energy	-150983.788529

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:24:VAL)

Summations of interaction energy for fragment #1(A:24:VAL)

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.
-2.772	0.275	0.505	-1.666	-1.887	-0.008

Interaction energy analysis for fragmet #1(A:24:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.017

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	26	HIS	0	0.035	0.021	2.703	-4.812	-1.994	0.505	-1.641	-1.682	-0.008
4	A	27	PRO	0	0.019	0.002	3.751	0.612	0.841	0.000	-0.025	-0.205	0.000
5	A	28	PRO	0	0.002	-0.006	6.077	0.283	0.283	0.000	0.000	0.000	0.000
6	A	29	SER	0	0.069	0.029	8.145	0.125	0.125	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.049	-0.008	6.353	0.217	0.217	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.039	0.006	8.492	0.202	0.202	0.000	0.000	0.000	0.000
9	A	32	ALA	0	0.007	0.010	11.331	0.116	0.116	0.000	0.000	0.000	0.000
10	A	33	HIS	0	0.008	0.031	11.678	0.075	0.075	0.000	0.000	0.000	0.000
11	A	34	LEU	0	0.031	0.015	10.914	0.071	0.071	0.000	0.000	0.000	0.000
12	A	35	ALA	0	-0.018	0.003	14.123	0.052	0.052	0.000	0.000	0.000	0.000
13	A	36	SER	0	-0.013	-0.044	16.792	0.046	0.046	0.000	0.000	0.000	0.000
14	A	37	ASP	-1	-0.898	-0.956	16.598	-0.061	-0.061	0.000	0.000	0.000	0.000
15	A	38	PHE	0	-0.032	-0.011	18.330	0.026	0.026	0.000	0.000	0.000	0.000
16	A	39	GLY	0	0.022	-0.009	20.268	0.018	0.018	0.000	0.000	0.000	0.000
17	A	40	VAL	0	-0.012	-0.014	21.501	0.013	0.013	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.907	0.962	18.707	0.102	0.102	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.016	0.015	24.344	0.012	0.012	0.000	0.000	0.000	0.000
20	A	43	PHE	0	0.004	-0.005	26.279	0.007	0.007	0.000	0.000	0.000	0.000
21	A	44	GLN	0	-0.018	-0.001	26.264	0.001	0.001	0.000	0.000	0.000	0.000
22	A	45	GLN	0	-0.028	-0.009	27.956	0.010	0.010	0.000	0.000	0.000	0.000
23	A	46	VAL	0	-0.032	-0.015	30.782	0.005	0.005	0.000	0.000	0.000	0.000
24	A	47	ALA	0	-0.052	-0.021	31.986	0.004	0.004	0.000	0.000	0.000	0.000
25	A	48	GLN	0	0.018	-0.003	31.181	0.003	0.003	0.000	0.000	0.000	0.000
26	A	49	ALA	0	-0.060	0.003	34.909	0.005	0.005	0.000	0.000	0.000	0.000
27	A	50	SER	0	-0.031	-0.056	37.150	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	51	LYS	1	0.922	0.986	38.724	0.025	0.025	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.874	-0.936	38.864	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	53	ARG	1	0.860	0.921	37.022	0.054	0.054	0.000	0.000	0.000	0.000
31	A	54	ASN	0	-0.029	-0.008	37.156	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.011	-0.006	33.475	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	56	VAL	0	0.005	0.000	31.840	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	57	PHE	0	0.019	0.002	25.940	0.000	0.000	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.010	-0.012	25.728	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	59	PRO	0	-0.021	-0.013	22.615	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	60	TYR	0	0.045	0.018	17.749	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	61	GLY	0	0.035	0.018	21.812	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	62	VAL	0	-0.010	-0.002	24.108	0.004	0.004	0.000	0.000	0.000	0.000
40	A	63	ALA	0	0.002	-0.005	19.826	0.005	0.005	0.000	0.000	0.000	0.000
41	A	64	SER	0	-0.016	-0.002	20.789	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	65	VAL	0	0.026	0.011	21.767	0.000	0.000	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.013	-0.008	23.103	0.006	0.006	0.000	0.000	0.000	0.000
44	A	67	ALA	0	0.039	0.026	19.342	0.003	0.003	0.000	0.000	0.000	0.000
45	A	68	MET	0	-0.057	-0.022	21.212	0.005	0.005	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.019	-0.015	23.838	0.008	0.008	0.000	0.000	0.000	0.000
47	A	70	GLN	0	0.031	0.004	18.614	0.014	0.014	0.000	0.000	0.000	0.000
48	A	71	LEU	0	-0.031	-0.001	21.761	0.007	0.007	0.000	0.000	0.000	0.000
49	A	72	THR	0	-0.040	-0.030	24.475	0.007	0.007	0.000	0.000	0.000	0.000
50	A	73	THR	0	0.007	0.024	26.307	0.012	0.012	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.046	0.028	27.255	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.043	0.025	28.266	0.004	0.004	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.898	-0.950	27.437	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	77	THR	0	0.051	0.021	27.900	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	78	GLN	0	-0.038	-0.031	23.524	0.004	0.004	0.000	0.000	0.000	0.000
56	A	79	GLN	0	0.003	0.004	22.965	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	80	GLN	0	0.023	0.018	23.519	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	81	ILE	0	0.003	-0.033	22.459	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	82	GLN	0	-0.030	-0.042	19.363	0.009	0.009	0.000	0.000	0.000	0.000
60	A	83	ALA	0	-0.027	0.003	19.114	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.013	0.008	20.061	0.003	0.003	0.000	0.000	0.000	0.000
62	A	85	MET	0	-0.032	-0.015	18.381	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	86	GLY	0	-0.003	0.018	15.842	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	87	PHE	0	-0.062	-0.039	13.242	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.994	1.017	14.715	0.124	0.124	0.000	0.000	0.000	0.000
66	A	89	ILE	0	-0.031	-0.015	15.028	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.935	-0.979	15.744	-0.214	-0.214	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.853	-0.919	12.149	-0.199	-0.199	0.000	0.000	0.000	0.000
69	A	92	LYS	1	0.923	0.950	10.057	0.253	0.253	0.000	0.000	0.000	0.000
70	A	93	GLY	0	-0.034	-0.018	8.617	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	94	MET	0	0.038	0.015	8.758	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.077	0.046	11.512	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	96	PRO	0	-0.096	-0.061	11.021	0.014	0.014	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.016	0.018	9.090	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	98	LEU	0	0.058	0.023	10.734	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	99	ARG	1	0.884	0.954	13.822	0.473	0.473	0.000	0.000	0.000	0.000
77	A	100	HIS	0	-0.087	-0.037	10.473	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	101	LEU	0	0.047	0.025	13.139	0.016	0.016	0.000	0.000	0.000	0.000
79	A	102	TYR	0	0.057	0.026	14.352	0.034	0.034	0.000	0.000	0.000	0.000
80	A	103	LYS	1	0.924	0.951	16.374	0.490	0.490	0.000	0.000	0.000	0.000
81	A	104	GLU	-1	-0.908	-0.952	12.662	-0.819	-0.819	0.000	0.000	0.000	0.000
82	A	105	LEU	0	-0.030	-0.016	16.678	0.034	0.034	0.000	0.000	0.000	0.000
83	A	106	MET	0	-0.042	-0.005	19.165	0.030	0.030	0.000	0.000	0.000	0.000
84	A	107	GLY	0	0.000	0.030	20.478	0.020	0.020	0.000	0.000	0.000	0.000
85	A	108	PRO	0	0.044	0.004	21.719	0.010	0.010	0.000	0.000	0.000	0.000
86	A	109	TRP	0	-0.009	0.003	17.707	0.033	0.033	0.000	0.000	0.000	0.000
87	A	110	ASN	0	-0.005	0.005	19.986	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	111	LYS	1	0.898	0.994	23.182	0.169	0.169	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.838	-0.951	26.051	-0.164	-0.164	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.920	-0.962	25.826	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	114	ILE	0	0.021	0.017	22.051	0.013	0.013	0.000	0.000	0.000	0.000
92	A	115	SER	0	-0.005	-0.012	25.021	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	116	THR	0	-0.017	-0.038	22.222	0.002	0.002	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.046	-0.015	24.447	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.812	-0.907	22.718	-0.229	-0.229	0.000	0.000	0.000	0.000
96	A	119	ALA	0	-0.056	-0.045	26.147	0.001	0.001	0.000	0.000	0.000	0.000
97	A	120	ILE	0	0.018	0.025	28.750	0.002	0.002	0.000	0.000	0.000	0.000
98	A	121	PHE	0	-0.028	-0.018	30.608	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.025	0.006	33.911	0.002	0.002	0.000	0.000	0.000	0.000
100	A	123	GLN	0	0.044	0.018	35.816	0.002	0.002	0.000	0.000	0.000	0.000
101	A	124	ARG	1	0.882	0.916	39.099	0.071	0.071	0.000	0.000	0.000	0.000
102	A	125	ASP	-1	-0.959	-0.972	40.650	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	126	LEU	0	0.027	0.035	36.543	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	LYS	1	0.946	0.975	38.521	0.064	0.064	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.014	-0.019	32.829	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	129	VAL	0	0.020	0.029	31.600	0.002	0.002	0.000	0.000	0.000	0.000
107	A	130	GLN	0	-0.013	-0.021	32.046	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.007	-0.002	28.873	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	132	PHE	0	0.051	0.028	27.385	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	133	MET	0	0.019	0.007	27.092	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	134	PRO	0	-0.046	-0.023	27.385	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	135	HIS	0	0.017	0.015	20.229	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	136	PHE	0	0.069	0.024	22.644	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	137	PHE	0	0.007	0.013	23.356	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	138	ARG	1	0.877	0.942	19.774	0.207	0.207	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.016	0.006	17.892	-0.035	-0.035	0.000	0.000	0.000	0.000
117	A	140	PHE	0	0.045	0.019	18.760	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	141	ARG	1	0.828	0.928	18.588	0.321	0.321	0.000	0.000	0.000	0.000
119	A	142	SER	0	0.021	0.009	23.044	0.007	0.007	0.000	0.000	0.000	0.000
120	A	143	THR	0	-0.019	-0.022	26.325	0.000	0.000	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.037	0.019	29.547	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	145	LYS	1	0.922	0.972	31.451	0.147	0.147	0.000	0.000	0.000	0.000
123	A	146	GLN	0	-0.001	0.007	34.441	0.005	0.005	0.000	0.000	0.000	0.000
124	A	147	VAL	0	-0.020	-0.013	37.431	0.001	0.001	0.000	0.000	0.000	0.000
125	A	148	ASP	-1	-0.835	-0.928	40.238	-0.063	-0.063	0.000	0.000	0.000	0.000
126	A	149	PHE	0	-0.014	-0.021	37.928	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	150	SER	0	0.034	0.029	43.835	0.003	0.003	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.942	-0.950	46.520	-0.062	-0.062	0.000	0.000	0.000	0.000
129	A	152	VAL	0	0.048	0.007	45.843	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.886	-0.956	45.467	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.942	0.975	44.266	0.071	0.071	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.001	0.012	41.824	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	156	ARG	1	0.888	0.945	41.161	0.062	0.062	0.000	0.000	0.000	0.000
134	A	157	PHE	0	-0.024	-0.004	41.384	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.010	-0.011	38.489	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	159	ILE	0	0.018	0.017	35.937	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	160	ASN	0	0.011	0.004	36.935	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	161	ASP	-1	-0.912	-0.956	38.662	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	162	TRP	0	-0.036	-0.024	28.965	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	163	VAL	0	0.041	0.006	33.682	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	164	LYS	1	0.937	0.995	34.540	0.093	0.093	0.000	0.000	0.000	0.000
142	A	165	THR	0	-0.101	-0.046	35.209	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	166	HIS	0	0.017	0.015	30.440	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	167	THR	0	-0.026	0.008	30.891	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.933	0.959	30.574	0.163	0.163	0.000	0.000	0.000	0.000
146	A	169	GLY	0	-0.015	-0.007	35.221	0.005	0.005	0.000	0.000	0.000	0.000
147	A	170	MET	0	-0.046	-0.008	35.120	0.004	0.004	0.000	0.000	0.000	0.000
148	A	171	ILE	0	0.006	0.001	33.917	0.006	0.006	0.000	0.000	0.000	0.000
149	A	172	SER	0	0.003	-0.006	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	173	ASN	0	-0.053	-0.038	40.199	0.004	0.004	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.022	0.024	34.637	0.003	0.003	0.000	0.000	0.000	0.000
152	A	175	LEU	0	0.024	0.006	37.696	0.003	0.003	0.000	0.000	0.000	0.000
153	A	176	GLY	0	0.062	0.037	40.874	0.002	0.002	0.000	0.000	0.000	0.000
154	A	177	LYS	1	0.960	0.944	44.346	0.050	0.050	0.000	0.000	0.000	0.000
155	A	178	GLY	0	-0.005	0.016	46.672	0.000	0.000	0.000	0.000	0.000	0.000
156	A	179	ALA	0	-0.023	-0.008	41.055	0.000	0.000	0.000	0.000	0.000	0.000
157	A	180	VAL	0	0.001	-0.015	40.774	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	181	ASP	-1	-0.853	-0.932	43.269	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	182	GLN	0	0.023	-0.004	44.519	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.052	-0.024	44.706	0.000	0.000	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.014	0.011	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	185	ARG	1	0.897	0.950	38.477	0.060	0.060	0.000	0.000	0.000	0.000
163	A	186	LEU	0	-0.016	-0.019	31.710	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	187	VAL	0	0.017	0.019	34.187	0.003	0.003	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.029	-0.009	27.287	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	189	VAL	0	-0.015	-0.013	29.691	0.005	0.005	0.000	0.000	0.000	0.000
167	A	190	ASN	0	0.015	0.014	24.458	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	ALA	0	-0.044	-0.016	27.506	0.013	0.013	0.000	0.000	0.000	0.000
169	A	192	LEU	0	-0.024	-0.004	24.131	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	193	TYR	0	-0.005	-0.011	27.288	0.014	0.014	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.018	0.000	26.675	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	195	ASN	0	0.044	0.025	28.528	0.022	0.022	0.000	0.000	0.000	0.000
173	A	196	GLY	0	0.011	0.009	29.494	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	197	GLN	0	-0.020	-0.005	30.371	0.013	0.013	0.000	0.000	0.000	0.000
175	A	198	TRP	0	-0.012	-0.019	30.876	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.821	0.908	28.593	0.131	0.131	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.061	-0.034	32.151	0.003	0.003	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.027	0.016	35.470	0.002	0.002	0.000	0.000	0.000	0.000
179	A	202	PHE	0	-0.024	-0.001	36.174	0.005	0.005	0.000	0.000	0.000	0.000
180	A	203	PRO	0	-0.028	-0.015	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	204	ASP	-1	-0.847	-0.940	43.819	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	205	SER	0	-0.055	-0.027	46.296	0.002	0.002	0.000	0.000	0.000	0.000
183	A	206	SER	0	-0.030	-0.012	45.226	0.002	0.002	0.000	0.000	0.000	0.000
184	A	207	THR	0	-0.025	0.001	44.825	0.001	0.001	0.000	0.000	0.000	0.000
185	A	208	HIS	0	-0.062	-0.028	46.486	0.004	0.004	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.960	0.977	48.313	0.040	0.040	0.000	0.000	0.000	0.000
187	A	210	ARG	1	0.909	0.966	46.441	0.036	0.036	0.000	0.000	0.000	0.000
188	A	211	LEU	0	-0.008	-0.025	50.349	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	212	PHE	0	0.013	0.015	51.729	0.001	0.001	0.000	0.000	0.000	0.000
190	A	213	HIS	0	0.005	0.017	44.390	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	LYS	1	0.914	0.925	48.077	0.020	0.020	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.018	0.022	48.286	0.000	0.000	0.000	0.000	0.000	0.000
193	A	216	ASP	-1	-0.883	-0.944	47.499	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	217	GLY	0	-0.023	-0.011	50.774	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	218	SER	0	-0.044	-0.018	53.421	0.001	0.001	0.000	0.000	0.000	0.000
196	A	219	THR	0	-0.019	-0.006	53.575	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	220	VAL	0	0.050	0.017	49.304	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	221	SER	0	-0.024	-0.025	51.620	0.001	0.001	0.000	0.000	0.000	0.000
199	A	222	VAL	0	0.036	0.022	45.048	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	223	PRO	0	-0.016	-0.012	45.423	0.002	0.002	0.000	0.000	0.000	0.000
201	A	224	MET	0	-0.004	-0.002	43.428	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	MET	0	0.020	0.049	38.511	0.000	0.000	0.000	0.000	0.000	0.000
203	A	226	ALA	0	0.008	-0.015	42.019	0.002	0.002	0.000	0.000	0.000	0.000
204	A	227	GLN	0	0.018	0.005	37.048	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	228	THR	0	0.022	0.021	40.348	0.001	0.001	0.000	0.000	0.000	0.000
206	A	229	ASN	0	-0.006	0.009	36.372	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	230	LYS	1	0.909	0.944	33.395	0.036	0.036	0.000	0.000	0.000	0.000
208	A	231	PHE	0	-0.014	-0.005	31.842	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	232	ASN	0	-0.054	-0.017	25.646	0.017	0.017	0.000	0.000	0.000	0.000
210	A	233	TYR	0	0.012	-0.007	29.003	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	234	THR	0	0.032	0.007	26.365	0.006	0.006	0.000	0.000	0.000	0.000
212	A	235	GLU	-1	-0.900	-0.924	29.086	0.001	0.001	0.000	0.000	0.000	0.000
213	A	236	PHE	0	-0.004	-0.012	26.175	0.006	0.006	0.000	0.000	0.000	0.000
214	A	237	THR	0	0.013	-0.016	29.808	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	238	THR	0	-0.005	-0.007	30.215	0.005	0.005	0.000	0.000	0.000	0.000
216	A	239	PRO	0	0.019	-0.014	28.878	0.002	0.002	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.877	-0.924	31.511	0.012	0.012	0.000	0.000	0.000	0.000
218	A	241	GLY	0	-0.013	0.001	34.291	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	242	HIS	1	0.832	0.930	34.598	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	243	TYR	0	0.022	0.018	33.933	0.001	0.001	0.000	0.000	0.000	0.000
221	A	244	TYR	0	-0.019	-0.024	31.844	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.927	-0.964	32.427	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.011	0.007	26.729	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	247	LEU	0	-0.022	-0.017	29.976	0.004	0.004	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.795	-0.906	24.526	-0.140	-0.140	0.000	0.000	0.000	0.000
226	A	249	LEU	0	-0.016	-0.018	28.420	0.004	0.004	0.000	0.000	0.000	0.000
227	A	250	PRO	0	-0.035	-0.029	27.347	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	251	TYR	0	0.055	0.041	26.601	0.009	0.009	0.000	0.000	0.000	0.000
229	A	252	HIS	0	-0.059	-0.069	27.666	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	253	GLY	0	-0.026	-0.010	25.987	0.005	0.005	0.000	0.000	0.000	0.000
231	A	254	ASP	-1	-0.912	-0.951	23.905	-0.171	-0.171	0.000	0.000	0.000	0.000
232	A	255	THR	0	-0.023	0.003	20.091	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	256	LEU	0	0.020	-0.004	20.813	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	257	SER	0	-0.064	-0.025	23.344	0.011	0.011	0.000	0.000	0.000	0.000
235	A	258	MET	0	0.010	0.013	25.438	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	259	PHE	0	-0.053	-0.028	22.496	0.008	0.008	0.000	0.000	0.000	0.000
237	A	260	ILE	0	-0.002	-0.013	27.903	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.012	0.004	29.911	0.003	0.003	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.042	0.029	31.961	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	263	PRO	0	-0.029	-0.021	35.192	0.002	0.002	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.004	0.015	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.860	-0.947	38.722	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	266	LYS	1	0.943	0.928	41.130	0.022	0.022	0.000	0.000	0.000	0.000
244	A	267	GLU	-1	-0.909	-0.943	43.270	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	268	VAL	0	-0.048	-0.009	37.374	0.001	0.001	0.000	0.000	0.000	0.000
246	A	269	PRO	0	-0.017	0.004	38.244	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	270	LEU	0	0.085	0.028	33.443	0.002	0.002	0.000	0.000	0.000	0.000
248	A	271	SER	0	0.021	0.006	34.079	0.000	0.000	0.000	0.000	0.000	0.000
249	A	272	ALA	0	0.004	0.004	33.737	0.001	0.001	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.035	-0.001	28.619	0.003	0.003	0.000	0.000	0.000	0.000
251	A	274	THR	0	0.018	-0.019	29.405	0.000	0.000	0.000	0.000	0.000	0.000
252	A	275	ASN	0	-0.020	-0.008	28.958	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	276	ILE	0	-0.027	-0.002	26.671	0.007	0.007	0.000	0.000	0.000	0.000
254	A	277	LEU	0	-0.060	-0.013	25.051	0.000	0.000	0.000	0.000	0.000	0.000
255	A	278	SER	0	0.073	0.027	20.529	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	279	ALA	0	0.056	0.019	17.584	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	280	GLN	0	-0.004	-0.017	16.099	0.001	0.001	0.000	0.000	0.000	0.000
258	A	281	LEU	0	-0.004	0.036	17.745	0.011	0.011	0.000	0.000	0.000	0.000
259	A	282	ILE	0	0.034	0.014	20.721	0.001	0.001	0.000	0.000	0.000	0.000
260	A	283	SER	0	-0.084	-0.034	15.116	-0.022	-0.022	0.000	0.000	0.000	0.000
261	A	284	HIS	0	0.038	-0.014	15.715	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	285	TRP	0	-0.006	0.008	19.680	0.001	0.001	0.000	0.000	0.000	0.000
263	A	286	LYS	1	0.852	0.932	19.556	0.145	0.145	0.000	0.000	0.000	0.000
264	A	287	GLY	0	-0.063	-0.032	19.318	0.000	0.000	0.000	0.000	0.000	0.000
265	A	288	ASN	0	0.006	0.029	20.129	0.027	0.027	0.000	0.000	0.000	0.000
266	A	289	MET	0	-0.045	-0.008	23.672	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	290	THR	0	0.006	0.002	25.759	0.003	0.003	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.954	0.968	28.455	0.068	0.068	0.000	0.000	0.000	0.000
269	A	292	LEU	0	0.052	0.029	30.746	0.004	0.004	0.000	0.000	0.000	0.000
270	A	293	PRO	0	-0.078	-0.036	34.048	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	294	ARG	1	0.961	0.992	34.501	0.034	0.034	0.000	0.000	0.000	0.000
272	A	295	LEU	0	0.043	0.026	38.265	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	296	LEU	0	-0.013	-0.013	35.279	0.002	0.002	0.000	0.000	0.000	0.000
274	A	297	VAL	0	-0.012	-0.016	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	298	LEU	0	0.023	0.006	35.547	0.000	0.000	0.000	0.000	0.000	0.000
276	A	299	PRO	0	0.005	0.004	39.285	0.000	0.000	0.000	0.000	0.000	0.000
277	A	300	LYS	1	0.884	0.949	39.895	0.059	0.059	0.000	0.000	0.000	0.000
278	A	301	PHE	0	-0.028	-0.020	35.199	0.003	0.003	0.000	0.000	0.000	0.000
279	A	302	SER	0	0.054	0.024	39.284	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	303	LEU	0	-0.047	-0.014	37.136	0.004	0.004	0.000	0.000	0.000	0.000
281	A	304	GLU	-1	-0.896	-0.960	37.440	-0.085	-0.085	0.000	0.000	0.000	0.000
282	A	305	THR	0	-0.044	-0.035	35.701	0.006	0.006	0.000	0.000	0.000	0.000
283	A	306	GLU	-1	-0.950	-0.970	36.231	-0.082	-0.082	0.000	0.000	0.000	0.000
284	A	307	VAL	0	-0.004	0.007	33.180	0.005	0.005	0.000	0.000	0.000	0.000
285	A	308	ASP	-1	-0.871	-0.948	35.238	-0.067	-0.067	0.000	0.000	0.000	0.000
286	A	309	LEU	0	-0.035	-0.047	29.358	0.002	0.002	0.000	0.000	0.000	0.000
287	A	310	ARG	1	0.953	0.998	31.931	0.048	0.048	0.000	0.000	0.000	0.000
288	A	311	LYS	1	0.985	0.985	33.309	0.046	0.046	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.004	0.009	30.198	0.003	0.003	0.000	0.000	0.000	0.000
290	A	313	LEU	0	0.054	0.022	27.154	0.000	0.000	0.000	0.000	0.000	0.000
291	A	314	GLU	-1	-0.909	-0.957	29.202	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	315	ASN	0	-0.056	-0.034	31.106	0.009	0.009	0.000	0.000	0.000	0.000
293	A	316	LEU	0	-0.060	-0.026	24.452	0.005	0.005	0.000	0.000	0.000	0.000
294	A	317	GLY	0	-0.029	-0.005	26.555	0.003	0.003	0.000	0.000	0.000	0.000
295	A	318	MET	0	-0.094	-0.003	24.094	0.000	0.000	0.000	0.000	0.000	0.000
296	A	319	THR	0	0.020	-0.007	29.074	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.868	-0.929	31.729	-0.040	-0.040	0.000	0.000	0.000	0.000
298	A	321	MET	0	-0.001	0.008	29.566	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	322	PHE	0	0.042	0.014	31.573	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	323	ARG	1	0.870	0.944	35.219	0.037	0.037	0.000	0.000	0.000	0.000
301	A	324	GLN	0	-0.025	-0.017	37.887	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	325	PHE	0	0.013	-0.014	40.115	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	326	GLN	0	0.001	0.003	35.912	0.004	0.004	0.000	0.000	0.000	0.000
304	A	327	ALA	0	-0.036	0.014	33.965	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	328	ASP	-1	-0.794	-0.872	31.527	-0.061	-0.061	0.000	0.000	0.000	0.000
306	A	329	PHE	0	-0.034	-0.027	31.177	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	330	THR	0	0.004	-0.034	31.968	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.048	-0.034	27.556	0.003	0.003	0.000	0.000	0.000	0.000
309	A	332	LEU	0	-0.080	-0.028	29.550	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	333	SER	0	-0.052	-0.051	31.595	0.001	0.001	0.000	0.000	0.000	0.000
311	A	334	ASP	-1	-0.863	-0.923	35.228	-0.063	-0.063	0.000	0.000	0.000	0.000
312	A	335	GLN	0	-0.066	-0.028	37.244	0.003	0.003	0.000	0.000	0.000	0.000
313	A	336	GLU	-1	-0.854	-0.930	39.645	-0.055	-0.055	0.000	0.000	0.000	0.000
314	A	337	PRO	0	-0.011	0.013	38.758	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.002	-0.014	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	339	HIS	0	0.003	-0.009	35.667	0.002	0.002	0.000	0.000	0.000	0.000
317	A	340	VAL	0	-0.048	-0.025	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	341	ALA	0	-0.046	0.001	35.544	0.004	0.004	0.000	0.000	0.000	0.000
319	A	342	GLN	0	-0.004	-0.015	37.018	0.004	0.004	0.000	0.000	0.000	0.000
320	A	343	ALA	0	0.022	0.019	31.732	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	344	LEU	0	0.027	0.024	33.504	0.004	0.004	0.000	0.000	0.000	0.000
322	A	345	GLN	0	0.000	-0.020	27.612	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	346	LYS	1	0.939	0.991	32.723	0.087	0.087	0.000	0.000	0.000	0.000
324	A	347	VAL	0	-0.028	-0.024	31.036	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.937	0.984	33.738	0.096	0.096	0.000	0.000	0.000	0.000
326	A	349	ILE	0	-0.040	-0.022	31.670	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.949	-0.977	35.049	-0.080	-0.080	0.000	0.000	0.000	0.000
328	A	351	VAL	0	-0.007	0.006	34.274	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	352	ASN	0	0.021	-0.007	36.799	0.004	0.004	0.000	0.000	0.000	0.000
330	A	353	GLU	-1	-0.698	-0.869	37.924	-0.067	-0.067	0.000	0.000	0.000	0.000
331	A	354	SER	0	-0.010	-0.004	37.931	0.000	0.000	0.000	0.000	0.000	0.000
332	A	355	GLY	0	0.030	0.006	34.285	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	356	THR	0	-0.048	-0.004	31.379	0.006	0.006	0.000	0.000	0.000	0.000
334	A	357	VAL	0	0.051	0.041	32.455	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	358	ALA	0	-0.012	-0.003	30.095	0.009	0.009	0.000	0.000	0.000	0.000
336	A	359	SER	0	0.036	-0.016	30.710	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	360	SER	0	-0.032	-0.006	28.255	0.011	0.011	0.000	0.000	0.000	0.000
338	A	361	SER	0	0.031	0.018	30.202	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	362	THR	0	0.018	0.024	27.342	0.012	0.012	0.000	0.000	0.000	0.000
340	A	363	ALA	0	-0.006	-0.015	30.257	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	364	VAL	0	-0.001	0.015	29.371	0.006	0.006	0.000	0.000	0.000	0.000
342	A	365	ILE	0	0.000	-0.011	32.296	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	366	VAL	0	0.007	0.011	34.925	0.004	0.004	0.000	0.000	0.000	0.000
344	A	367	SER	0	0.057	0.003	37.446	0.002	0.002	0.000	0.000	0.000	0.000
345	A	368	ALA	0	0.032	0.032	40.794	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.929	0.956	42.722	0.049	0.049	0.000	0.000	0.000	0.000
347	A	370	MET	0	0.003	0.023	38.126	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	371	ALA	0	-0.079	-0.038	42.204	0.004	0.004	0.000	0.000	0.000	0.000
349	A	372	PRO	0	-0.045	-0.041	42.814	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	373	GLU	-1	-0.777	-0.896	37.332	-0.059	-0.059	0.000	0.000	0.000	0.000
351	A	374	GLU	-1	-0.932	-0.946	41.103	-0.047	-0.047	0.000	0.000	0.000	0.000
352	A	375	ILE	0	-0.078	-0.039	40.107	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	376	ILE	0	0.067	0.037	41.167	0.002	0.002	0.000	0.000	0.000	0.000
354	A	377	MET	0	-0.095	-0.061	41.423	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	378	ASP	-1	-0.717	-0.856	42.324	-0.036	-0.036	0.000	0.000	0.000	0.000
356	A	379	ARG	1	0.864	0.955	39.345	0.026	0.026	0.000	0.000	0.000	0.000
357	A	380	PRO	0	-0.011	-0.006	37.512	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	381	PHE	0	-0.028	-0.013	34.640	0.003	0.003	0.000	0.000	0.000	0.000
359	A	382	LEU	0	0.012	0.004	28.667	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	383	PHE	0	0.005	-0.006	29.769	0.001	0.001	0.000	0.000	0.000	0.000
361	A	384	VAL	0	0.009	0.000	24.057	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	385	VAL	0	-0.010	0.028	25.167	0.002	0.002	0.000	0.000	0.000	0.000
363	A	386	ARG	1	0.950	0.960	17.034	0.218	0.218	0.000	0.000	0.000	0.000
364	A	387	HIS	0	0.062	0.055	16.709	-0.011	-0.011	0.000	0.000	0.000	0.000
365	A	388	ASN	0	-0.056	-0.061	17.723	-0.023	-0.023	0.000	0.000	0.000	0.000
366	A	389	PRO	0	-0.023	0.003	15.302	-0.016	-0.016	0.000	0.000	0.000	0.000
367	A	390	THR	0	0.004	-0.021	12.724	-0.064	-0.064	0.000	0.000	0.000	0.000
368	A	391	GLY	0	0.000	0.002	13.247	-0.032	-0.032	0.000	0.000	0.000	0.000
369	A	392	THR	0	-0.013	-0.008	15.817	0.019	0.019	0.000	0.000	0.000	0.000
370	A	393	VAL	0	-0.024	-0.009	17.698	0.019	0.019	0.000	0.000	0.000	0.000
371	A	394	LEU	0	0.017	-0.011	20.631	0.000	0.000	0.000	0.000	0.000	0.000
372	A	395	PHE	0	-0.022	-0.018	23.386	0.009	0.009	0.000	0.000	0.000	0.000
373	A	396	MET	0	-0.010	-0.007	25.822	-0.006	-0.006	0.000	0.000	0.000	0.000
374	A	397	GLY	0	0.034	0.018	28.492	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	398	GLN	0	-0.046	-0.023	32.111	0.004	0.004	0.000	0.000	0.000	0.000
376	A	399	VAL	0	0.004	0.022	35.008	0.001	0.001	0.000	0.000	0.000	0.000
377	A	400	MET	0	0.068	0.059	37.790	0.004	0.004	0.000	0.000	0.000	0.000
378	A	401	GLU	-1	-0.930	-0.987	39.263	-0.038	-0.038	0.000	0.000	0.000	0.000
379	A	402	PRO	0	-0.087	-0.035	41.809	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:VAL)