FMO DATABASE

FMODB ID: K9553

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6595543.670263
FMO2-HF: Nuclear repulsion	6444994.709087
FMO2-HF: Total energy	-150548.961176
FMO2-MP2: Total energy	-150986.3643

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.
-3.245	0.457	0.15	-1.991	-1.861	0.002

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 : 0.013 / q_NPA : 0.007

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	0.019	0.006	2.982	-4.477	-0.976	0.151	-1.974	-1.678	0.002
4	A	27	PRO	0	0.025	0.004	3.981	0.522	0.723	-0.001	-0.017	-0.183	0.000
5	A	28	PRO	0	0.008	-0.002	6.305	0.255	0.255	0.000	0.000	0.000	0.000
6	A	29	SER	0	0.062	0.024	8.499	0.101	0.101	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.046	-0.010	6.295	0.189	0.189	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.040	0.002	8.442	0.175	0.175	0.000	0.000	0.000	0.000
9	A	32	ALA	0	0.002	0.011	11.429	0.097	0.097	0.000	0.000	0.000	0.000
10	A	33	HIS	0	0.005	0.014	11.591	0.044	0.044	0.000	0.000	0.000	0.000
11	A	34	LEU	0	0.015	0.010	10.761	0.068	0.068	0.000	0.000	0.000	0.000
12	A	35	ALA	0	-0.015	0.002	14.089	0.044	0.044	0.000	0.000	0.000	0.000
13	A	36	SER	0	0.002	-0.011	16.747	0.041	0.041	0.000	0.000	0.000	0.000
14	A	37	ASP	-1	-0.853	-0.918	16.574	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	38	PHE	0	0.002	0.001	18.292	0.024	0.024	0.000	0.000	0.000	0.000
16	A	39	GLY	0	0.020	-0.008	20.236	0.015	0.015	0.000	0.000	0.000	0.000
17	A	40	VAL	0	-0.033	-0.027	21.544	0.010	0.010	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.851	0.912	18.399	0.086	0.086	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.030	0.013	24.310	0.012	0.012	0.000	0.000	0.000	0.000
20	A	43	PHE	0	0.000	-0.002	26.241	0.006	0.006	0.000	0.000	0.000	0.000
21	A	44	GLN	0	-0.019	-0.004	26.549	0.001	0.001	0.000	0.000	0.000	0.000
22	A	45	GLN	0	-0.045	-0.021	27.596	0.011	0.011	0.000	0.000	0.000	0.000
23	A	46	VAL	0	-0.032	-0.021	30.745	0.005	0.005	0.000	0.000	0.000	0.000
24	A	47	ALA	0	-0.053	-0.017	31.946	0.004	0.004	0.000	0.000	0.000	0.000
25	A	48	GLN	0	0.038	0.008	31.260	0.002	0.002	0.000	0.000	0.000	0.000
26	A	49	ALA	0	-0.033	0.019	34.873	0.005	0.005	0.000	0.000	0.000	0.000
27	A	50	SER	0	-0.045	-0.056	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	51	LYS	1	0.886	0.945	38.684	0.040	0.040	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.845	-0.910	38.821	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	53	ARG	1	0.849	0.900	36.506	0.055	0.055	0.000	0.000	0.000	0.000
31	A	54	ASN	0	-0.026	-0.017	37.108	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.016	-0.014	33.313	0.001	0.001	0.000	0.000	0.000	0.000
33	A	56	VAL	0	-0.003	0.005	31.978	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	57	PHE	0	0.032	0.002	26.141	0.003	0.003	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.012	-0.024	26.119	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	59	PRO	0	-0.018	-0.009	22.477	0.002	0.002	0.000	0.000	0.000	0.000
37	A	60	TYR	0	0.039	0.015	18.046	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	61	GLY	0	0.035	0.019	22.049	0.000	0.000	0.000	0.000	0.000	0.000
39	A	62	VAL	0	-0.016	-0.004	24.210	0.009	0.009	0.000	0.000	0.000	0.000
40	A	63	ALA	0	0.001	-0.004	19.794	0.010	0.010	0.000	0.000	0.000	0.000
41	A	64	SER	0	-0.033	-0.020	21.008	0.005	0.005	0.000	0.000	0.000	0.000
42	A	65	VAL	0	0.014	0.005	21.992	0.008	0.008	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.019	-0.007	23.365	0.010	0.010	0.000	0.000	0.000	0.000
44	A	67	ALA	0	0.039	0.027	19.418	0.010	0.010	0.000	0.000	0.000	0.000
45	A	68	MET	0	-0.057	-0.021	21.287	0.012	0.012	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.031	-0.016	23.848	0.010	0.010	0.000	0.000	0.000	0.000
47	A	70	GLN	0	0.033	0.004	18.558	0.016	0.016	0.000	0.000	0.000	0.000
48	A	71	LEU	0	-0.058	-0.016	21.285	0.011	0.011	0.000	0.000	0.000	0.000
49	A	72	THR	0	-0.022	-0.019	24.434	0.005	0.005	0.000	0.000	0.000	0.000
50	A	73	THR	0	-0.007	0.007	26.236	0.005	0.005	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.048	0.026	27.181	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.056	0.036	28.160	0.000	0.000	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.867	-0.942	27.453	0.023	0.023	0.000	0.000	0.000	0.000
54	A	77	THR	0	0.042	0.022	27.909	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	78	GLN	0	-0.028	-0.013	23.426	0.005	0.005	0.000	0.000	0.000	0.000
56	A	79	GLN	0	-0.040	-0.027	22.927	0.001	0.001	0.000	0.000	0.000	0.000
57	A	80	GLN	0	-0.031	-0.019	23.526	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	81	ILE	0	-0.008	-0.009	22.489	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	82	GLN	0	-0.017	-0.026	19.401	0.006	0.006	0.000	0.000	0.000	0.000
60	A	83	ALA	0	-0.014	0.008	19.114	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.018	0.011	20.058	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	85	MET	0	-0.040	0.003	18.329	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	86	GLY	0	-0.010	0.014	15.832	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	87	PHE	0	-0.054	-0.035	13.277	0.000	0.000	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.873	0.935	14.732	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	89	ILE	0	-0.032	-0.015	14.960	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.848	-0.925	15.712	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.848	-0.922	12.099	0.047	0.047	0.000	0.000	0.000	0.000
69	A	92	LYS	1	0.939	0.952	10.049	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	93	GLY	0	-0.029	-0.015	8.603	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	94	MET	0	0.040	0.018	8.312	-0.116	-0.116	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.065	0.041	11.507	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	96	PRO	0	-0.081	-0.055	11.208	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.010	0.018	9.100	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	98	LEU	0	0.063	0.027	10.880	-0.042	-0.042	0.000	0.000	0.000	0.000
76	A	99	ARG	1	0.861	0.930	14.011	0.280	0.280	0.000	0.000	0.000	0.000
77	A	100	HIS	0	-0.079	-0.031	11.175	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	101	LEU	0	0.028	0.017	13.266	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	102	TYR	0	-0.002	-0.012	14.566	0.016	0.016	0.000	0.000	0.000	0.000
80	A	103	LYS	1	0.942	0.956	16.575	0.369	0.369	0.000	0.000	0.000	0.000
81	A	104	GLU	-1	-0.881	-0.936	12.677	-0.848	-0.848	0.000	0.000	0.000	0.000
82	A	105	LEU	0	-0.026	-0.015	16.871	0.020	0.020	0.000	0.000	0.000	0.000
83	A	106	MET	0	-0.039	-0.001	19.391	0.027	0.027	0.000	0.000	0.000	0.000
84	A	107	GLY	0	0.006	0.027	20.672	0.021	0.021	0.000	0.000	0.000	0.000
85	A	108	PRO	0	0.037	-0.009	21.894	0.003	0.003	0.000	0.000	0.000	0.000
86	A	109	TRP	0	-0.020	0.005	18.091	0.027	0.027	0.000	0.000	0.000	0.000
87	A	110	ASN	0	0.020	0.027	20.100	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	111	LYS	1	0.831	0.959	23.390	0.208	0.208	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.824	-0.926	26.355	-0.191	-0.191	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.841	-0.911	26.050	-0.185	-0.185	0.000	0.000	0.000	0.000
91	A	114	ILE	0	0.012	0.005	22.088	0.012	0.012	0.000	0.000	0.000	0.000
92	A	115	SER	0	-0.008	-0.006	25.240	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	116	THR	0	-0.009	-0.032	22.390	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.034	-0.025	24.643	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.771	-0.849	22.833	-0.179	-0.179	0.000	0.000	0.000	0.000
96	A	119	ALA	0	-0.055	-0.031	26.335	0.002	0.002	0.000	0.000	0.000	0.000
97	A	120	ILE	0	0.026	0.019	28.629	0.002	0.002	0.000	0.000	0.000	0.000
98	A	121	PHE	0	-0.020	-0.013	30.767	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.008	-0.005	33.876	0.002	0.002	0.000	0.000	0.000	0.000
100	A	123	GLN	0	0.033	0.005	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	124	ARG	1	0.821	0.881	39.103	0.041	0.041	0.000	0.000	0.000	0.000
102	A	125	ASP	-1	-0.887	-0.931	40.666	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.003	0.023	36.354	0.002	0.002	0.000	0.000	0.000	0.000
104	A	127	LYS	1	0.898	0.948	37.089	0.022	0.022	0.000	0.000	0.000	0.000
105	A	128	LEU	0	-0.016	-0.006	32.805	0.001	0.001	0.000	0.000	0.000	0.000
106	A	129	VAL	0	0.036	0.031	31.317	0.002	0.002	0.000	0.000	0.000	0.000
107	A	130	GLN	0	0.007	-0.012	32.008	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.018	0.006	28.828	0.003	0.003	0.000	0.000	0.000	0.000
109	A	132	PHE	0	0.047	0.026	26.943	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	133	MET	0	0.033	0.010	27.081	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	134	PRO	0	-0.030	-0.018	27.348	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	135	HIS	0	0.017	0.015	19.997	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	136	PHE	0	0.076	0.020	22.648	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	137	PHE	0	0.009	0.016	23.387	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	138	ARG	1	0.883	0.947	19.767	0.077	0.077	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.007	-0.001	17.850	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	140	PHE	0	0.072	0.042	18.811	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	141	ARG	1	0.837	0.925	18.971	0.181	0.181	0.000	0.000	0.000	0.000
119	A	142	SER	0	0.033	0.020	23.130	0.000	0.000	0.000	0.000	0.000	0.000
120	A	143	THR	0	-0.014	-0.018	26.431	0.003	0.003	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.010	0.005	29.602	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	145	LYS	1	0.934	0.980	30.739	0.106	0.106	0.000	0.000	0.000	0.000
123	A	146	GLN	0	0.000	0.009	34.559	0.004	0.004	0.000	0.000	0.000	0.000
124	A	147	VAL	0	-0.011	-0.012	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	148	ASP	-1	-0.766	-0.849	40.330	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	149	PHE	0	-0.001	-0.025	38.178	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	150	SER	0	0.012	-0.007	43.925	0.002	0.002	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.857	-0.893	46.535	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	152	VAL	0	0.041	0.008	46.019	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.802	-0.888	45.653	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.817	0.897	44.738	0.046	0.046	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.002	0.013	42.041	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	156	ARG	1	0.816	0.869	41.344	0.048	0.048	0.000	0.000	0.000	0.000
134	A	157	PHE	0	-0.032	-0.008	41.585	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	158	ILE	0	0.005	-0.004	38.792	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	159	ILE	0	0.010	0.011	36.115	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	160	ASN	0	0.014	0.010	37.137	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	161	ASP	-1	-0.837	-0.907	38.876	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	162	TRP	0	-0.012	-0.015	29.274	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	163	VAL	0	0.026	0.005	33.821	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	164	LYS	1	0.849	0.937	34.761	0.076	0.076	0.000	0.000	0.000	0.000
142	A	165	THR	0	-0.068	-0.036	35.898	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	166	HIS	0	0.019	0.028	30.556	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	167	THR	0	-0.033	-0.006	31.112	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.841	0.905	30.438	0.157	0.157	0.000	0.000	0.000	0.000
146	A	169	GLY	0	-0.004	-0.001	35.444	0.003	0.003	0.000	0.000	0.000	0.000
147	A	170	MET	0	-0.049	-0.003	35.169	0.002	0.002	0.000	0.000	0.000	0.000
148	A	171	ILE	0	-0.011	-0.011	34.271	0.005	0.005	0.000	0.000	0.000	0.000
149	A	172	SER	0	0.014	0.005	37.413	0.000	0.000	0.000	0.000	0.000	0.000
150	A	173	ASN	0	-0.077	-0.056	40.436	0.004	0.004	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.057	0.037	34.709	0.002	0.002	0.000	0.000	0.000	0.000
152	A	175	LEU	0	0.021	0.011	37.641	0.003	0.003	0.000	0.000	0.000	0.000
153	A	176	GLY	0	0.053	0.037	41.102	0.001	0.001	0.000	0.000	0.000	0.000
154	A	177	LYS	1	0.953	0.949	44.570	0.041	0.041	0.000	0.000	0.000	0.000
155	A	178	GLY	0	-0.004	0.015	46.868	0.001	0.001	0.000	0.000	0.000	0.000
156	A	179	ALA	0	-0.027	-0.012	41.281	0.001	0.001	0.000	0.000	0.000	0.000
157	A	180	VAL	0	-0.001	-0.012	40.902	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	181	ASP	-1	-0.846	-0.924	43.470	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	182	GLN	0	0.059	0.014	44.620	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.060	-0.025	44.752	0.001	0.001	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.025	-0.001	39.392	0.000	0.000	0.000	0.000	0.000	0.000
162	A	185	ARG	1	0.847	0.904	38.633	0.030	0.030	0.000	0.000	0.000	0.000
163	A	186	LEU	0	-0.015	-0.018	31.629	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	187	VAL	0	0.016	0.015	34.322	0.001	0.001	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.026	-0.003	27.293	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	189	VAL	0	-0.022	-0.017	29.892	0.002	0.002	0.000	0.000	0.000	0.000
167	A	190	ASN	0	0.011	-0.005	24.632	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	191	ALA	0	-0.040	-0.015	27.711	0.009	0.009	0.000	0.000	0.000	0.000
169	A	192	LEU	0	-0.016	-0.004	24.250	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	193	TYR	0	0.018	-0.001	27.524	0.015	0.015	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.004	-0.005	26.994	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	195	ASN	0	0.025	0.015	28.783	0.019	0.019	0.000	0.000	0.000	0.000
173	A	196	GLY	0	0.008	0.007	29.741	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	197	GLN	0	-0.019	-0.015	30.623	0.018	0.018	0.000	0.000	0.000	0.000
175	A	198	TRP	0	-0.015	-0.026	30.792	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.791	0.870	28.307	0.203	0.203	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.055	-0.029	32.393	0.002	0.002	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.027	0.017	35.641	0.002	0.002	0.000	0.000	0.000	0.000
179	A	202	PHE	0	-0.020	0.001	36.548	0.003	0.003	0.000	0.000	0.000	0.000
180	A	203	PRO	0	-0.016	-0.010	40.538	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	ASP	-1	-0.864	-0.948	44.077	-0.080	-0.080	0.000	0.000	0.000	0.000
182	A	205	SER	0	-0.053	-0.026	46.558	0.003	0.003	0.000	0.000	0.000	0.000
183	A	206	SER	0	-0.028	-0.012	45.358	0.002	0.002	0.000	0.000	0.000	0.000
184	A	207	THR	0	-0.031	-0.012	45.179	0.000	0.000	0.000	0.000	0.000	0.000
185	A	208	HIS	0	-0.053	-0.011	46.886	0.005	0.005	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.959	0.981	48.599	0.055	0.055	0.000	0.000	0.000	0.000
187	A	210	ARG	1	0.907	0.956	46.625	0.059	0.059	0.000	0.000	0.000	0.000
188	A	211	LEU	0	-0.012	-0.030	50.444	0.000	0.000	0.000	0.000	0.000	0.000
189	A	212	PHE	0	0.027	0.015	51.681	0.000	0.000	0.000	0.000	0.000	0.000
190	A	213	HIS	0	-0.013	0.004	44.102	0.000	0.000	0.000	0.000	0.000	0.000
191	A	214	LYS	1	0.928	0.947	48.021	0.035	0.035	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.039	-0.012	47.904	0.001	0.001	0.000	0.000	0.000	0.000
193	A	216	ASP	-1	-0.888	-0.941	48.291	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	217	GLY	0	-0.034	-0.018	50.723	0.000	0.000	0.000	0.000	0.000	0.000
195	A	218	SER	0	-0.048	-0.023	53.366	0.002	0.002	0.000	0.000	0.000	0.000
196	A	219	THR	0	-0.018	-0.005	53.519	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	220	VAL	0	0.050	0.018	49.217	0.000	0.000	0.000	0.000	0.000	0.000
198	A	221	SER	0	-0.024	-0.024	51.781	0.000	0.000	0.000	0.000	0.000	0.000
199	A	222	VAL	0	0.034	0.019	45.041	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	223	PRO	0	-0.017	-0.012	45.810	0.001	0.001	0.000	0.000	0.000	0.000
201	A	224	MET	0	-0.009	0.003	42.545	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	MET	0	0.031	0.058	38.950	0.001	0.001	0.000	0.000	0.000	0.000
203	A	226	ALA	0	0.003	-0.016	41.998	0.000	0.000	0.000	0.000	0.000	0.000
204	A	227	GLN	0	0.014	0.003	37.028	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	228	THR	0	0.023	0.022	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	229	ASN	0	-0.013	0.000	36.167	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	230	LYS	1	0.867	0.927	33.404	0.106	0.106	0.000	0.000	0.000	0.000
208	A	231	PHE	0	0.007	-0.004	31.834	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	232	ASN	0	-0.071	-0.036	25.513	0.016	0.016	0.000	0.000	0.000	0.000
210	A	233	TYR	0	-0.038	-0.052	28.991	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	234	THR	0	0.014	-0.011	26.062	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	235	GLU	-1	-0.818	-0.851	29.078	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	236	PHE	0	-0.005	-0.012	25.971	0.000	0.000	0.000	0.000	0.000	0.000
214	A	237	THR	0	0.026	-0.006	29.813	0.004	0.004	0.000	0.000	0.000	0.000
215	A	238	THR	0	-0.004	-0.016	30.221	0.000	0.000	0.000	0.000	0.000	0.000
216	A	239	PRO	0	0.017	-0.015	28.800	0.003	0.003	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.870	-0.901	31.519	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	241	GLY	0	-0.009	0.003	34.302	0.000	0.000	0.000	0.000	0.000	0.000
219	A	242	HIS	1	0.815	0.910	34.608	0.031	0.031	0.000	0.000	0.000	0.000
220	A	243	TYR	0	0.010	-0.010	33.937	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	244	TYR	0	-0.002	-0.011	31.846	0.000	0.000	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.815	-0.891	32.426	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.015	-0.001	26.792	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	247	LEU	0	0.001	-0.002	29.971	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.776	-0.839	24.190	-0.245	-0.245	0.000	0.000	0.000	0.000
226	A	249	LEU	0	-0.004	-0.007	28.415	0.003	0.003	0.000	0.000	0.000	0.000
227	A	250	PRO	0	-0.030	-0.028	27.481	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	251	TYR	0	0.050	0.031	26.946	0.012	0.012	0.000	0.000	0.000	0.000
229	A	252	HIS	0	-0.014	-0.041	27.909	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	253	GLY	0	0.003	-0.001	26.207	0.004	0.004	0.000	0.000	0.000	0.000
231	A	254	ASP	-1	-0.900	-0.921	24.376	-0.247	-0.247	0.000	0.000	0.000	0.000
232	A	255	THR	0	-0.023	-0.009	20.299	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	256	LEU	0	0.018	-0.001	21.071	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	257	SER	0	-0.071	-0.050	23.608	0.009	0.009	0.000	0.000	0.000	0.000
235	A	258	MET	0	0.004	0.017	25.723	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	259	PHE	0	-0.049	-0.027	22.762	0.004	0.004	0.000	0.000	0.000	0.000
237	A	260	ILE	0	0.004	-0.006	27.905	0.006	0.006	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.015	0.003	29.879	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.028	0.017	31.965	0.003	0.003	0.000	0.000	0.000	0.000
240	A	263	PRO	0	-0.020	-0.007	35.195	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.019	-0.004	36.879	0.000	0.000	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.863	-0.947	38.723	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	266	LYS	1	0.855	0.885	41.135	0.052	0.052	0.000	0.000	0.000	0.000
244	A	267	GLU	-1	-0.911	-0.939	43.276	-0.031	-0.031	0.000	0.000	0.000	0.000
245	A	268	VAL	0	-0.046	-0.010	37.384	0.002	0.002	0.000	0.000	0.000	0.000
246	A	269	PRO	0	-0.011	0.008	38.447	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	270	LEU	0	0.066	0.017	33.449	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	271	SER	0	0.019	0.008	34.032	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	272	ALA	0	-0.007	0.001	33.696	0.001	0.001	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.033	-0.004	28.999	0.000	0.000	0.000	0.000	0.000	0.000
251	A	274	THR	0	0.017	-0.020	29.365	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	275	ASN	0	-0.033	-0.013	28.917	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	276	ILE	0	-0.015	0.000	26.680	0.007	0.007	0.000	0.000	0.000	0.000
254	A	277	LEU	0	-0.069	-0.013	24.815	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	278	SER	0	0.068	0.022	20.499	0.000	0.000	0.000	0.000	0.000	0.000
256	A	279	ALA	0	0.052	0.022	17.520	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	280	GLN	0	0.014	-0.001	16.276	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	281	LEU	0	-0.016	0.026	17.757	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	282	ILE	0	0.037	0.015	20.848	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	283	SER	0	-0.046	-0.019	15.621	-0.035	-0.035	0.000	0.000	0.000	0.000
261	A	284	HIS	0	-0.003	-0.025	15.884	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	285	TRP	0	0.012	0.015	19.678	0.001	0.001	0.000	0.000	0.000	0.000
263	A	286	LYS	1	0.849	0.909	19.454	0.279	0.279	0.000	0.000	0.000	0.000
264	A	287	GLY	0	-0.058	-0.030	19.304	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	288	ASN	0	-0.041	-0.012	20.118	0.024	0.024	0.000	0.000	0.000	0.000
266	A	289	MET	0	-0.019	0.016	23.661	0.009	0.009	0.000	0.000	0.000	0.000
267	A	290	THR	0	-0.008	-0.007	25.742	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.955	0.980	28.438	0.154	0.154	0.000	0.000	0.000	0.000
269	A	292	LEU	0	0.056	0.032	30.589	0.008	0.008	0.000	0.000	0.000	0.000
270	A	293	PRO	0	-0.083	-0.023	34.017	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	294	ARG	1	0.852	0.911	34.457	0.091	0.091	0.000	0.000	0.000	0.000
272	A	295	LEU	0	0.033	0.020	38.254	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	296	LEU	0	-0.007	-0.007	35.131	0.002	0.002	0.000	0.000	0.000	0.000
274	A	297	VAL	0	-0.009	-0.016	38.863	0.001	0.001	0.000	0.000	0.000	0.000
275	A	298	LEU	0	0.018	0.002	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	299	PRO	0	0.009	0.000	39.210	0.002	0.002	0.000	0.000	0.000	0.000
277	A	300	LYS	1	0.835	0.895	40.168	0.076	0.076	0.000	0.000	0.000	0.000
278	A	301	PHE	0	-0.035	-0.020	35.243	0.005	0.005	0.000	0.000	0.000	0.000
279	A	302	SER	0	0.017	-0.013	39.549	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	303	LEU	0	-0.047	-0.014	37.277	0.005	0.005	0.000	0.000	0.000	0.000
281	A	304	GLU	-1	-0.834	-0.920	37.724	-0.084	-0.084	0.000	0.000	0.000	0.000
282	A	305	THR	0	-0.037	-0.033	36.213	0.004	0.004	0.000	0.000	0.000	0.000
283	A	306	GLU	-1	-0.872	-0.925	36.393	-0.072	-0.072	0.000	0.000	0.000	0.000
284	A	307	VAL	0	0.009	0.009	33.041	0.004	0.004	0.000	0.000	0.000	0.000
285	A	308	ASP	-1	-0.810	-0.901	35.202	-0.049	-0.049	0.000	0.000	0.000	0.000
286	A	309	LEU	0	-0.055	-0.048	29.379	0.001	0.001	0.000	0.000	0.000	0.000
287	A	310	ARG	1	0.837	0.896	31.906	0.033	0.033	0.000	0.000	0.000	0.000
288	A	311	LYS	1	0.869	0.917	33.288	0.046	0.046	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.004	0.018	30.167	0.004	0.004	0.000	0.000	0.000	0.000
290	A	313	LEU	0	0.054	0.021	26.968	0.001	0.001	0.000	0.000	0.000	0.000
291	A	314	GLU	-1	-0.804	-0.871	29.186	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	315	ASN	0	-0.096	-0.063	31.093	0.008	0.008	0.000	0.000	0.000	0.000
293	A	316	LEU	0	-0.030	-0.013	24.175	0.003	0.003	0.000	0.000	0.000	0.000
294	A	317	GLY	0	-0.027	-0.004	26.544	0.006	0.006	0.000	0.000	0.000	0.000
295	A	318	MET	0	-0.082	-0.024	24.018	0.003	0.003	0.000	0.000	0.000	0.000
296	A	319	THR	0	0.021	-0.004	29.066	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.749	-0.850	31.853	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	321	MET	0	-0.005	0.008	29.515	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	322	PHE	0	0.013	-0.002	31.565	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	323	ARG	1	0.826	0.897	34.742	0.005	0.005	0.000	0.000	0.000	0.000
301	A	324	GLN	0	-0.027	-0.022	37.887	0.001	0.001	0.000	0.000	0.000	0.000
302	A	325	PHE	0	0.010	-0.013	40.117	0.000	0.000	0.000	0.000	0.000	0.000
303	A	326	GLN	0	-0.011	0.008	35.844	0.001	0.001	0.000	0.000	0.000	0.000
304	A	327	ALA	0	-0.046	0.009	33.968	0.001	0.001	0.000	0.000	0.000	0.000
305	A	328	ASP	-1	-0.785	-0.869	31.634	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	329	PHE	0	-0.029	-0.030	31.063	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	330	THR	0	0.007	-0.032	31.892	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.061	-0.032	27.376	0.004	0.004	0.000	0.000	0.000	0.000
309	A	332	LEU	0	-0.087	-0.030	29.497	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	333	SER	0	-0.056	-0.067	31.551	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	334	ASP	-1	-0.865	-0.921	35.177	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	335	GLN	0	-0.065	-0.026	37.172	0.001	0.001	0.000	0.000	0.000	0.000
313	A	336	GLU	-1	-0.808	-0.889	39.599	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	337	PRO	0	-0.001	0.011	38.675	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.017	-0.013	35.579	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	339	HIS	0	0.019	0.001	35.663	0.003	0.003	0.000	0.000	0.000	0.000
317	A	340	VAL	0	-0.048	-0.028	32.099	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	341	ALA	0	-0.051	0.000	35.531	0.003	0.003	0.000	0.000	0.000	0.000
319	A	342	GLN	0	-0.007	-0.014	36.995	0.001	0.001	0.000	0.000	0.000	0.000
320	A	343	ALA	0	0.030	0.021	31.677	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	344	LEU	0	0.010	0.014	33.519	0.002	0.002	0.000	0.000	0.000	0.000
322	A	345	GLN	0	-0.001	-0.022	27.617	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	346	LYS	1	0.869	0.950	32.840	0.077	0.077	0.000	0.000	0.000	0.000
324	A	347	VAL	0	-0.027	-0.020	31.338	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.885	0.946	34.011	0.092	0.092	0.000	0.000	0.000	0.000
326	A	349	ILE	0	-0.047	-0.025	31.917	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.879	-0.922	35.329	-0.084	-0.084	0.000	0.000	0.000	0.000
328	A	351	VAL	0	-0.017	0.001	34.509	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	352	ASN	0	0.011	-0.011	37.080	0.005	0.005	0.000	0.000	0.000	0.000
330	A	353	GLU	-1	-0.663	-0.830	38.197	-0.090	-0.090	0.000	0.000	0.000	0.000
331	A	354	SER	0	0.006	0.006	38.218	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	355	GLY	0	0.036	0.009	34.552	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	356	THR	0	-0.081	-0.014	31.652	0.005	0.005	0.000	0.000	0.000	0.000
334	A	357	VAL	0	0.063	0.043	32.718	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	358	ALA	0	-0.011	-0.001	30.341	0.009	0.009	0.000	0.000	0.000	0.000
336	A	359	SER	0	0.033	-0.012	30.935	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	360	SER	0	-0.030	-0.009	28.747	0.010	0.010	0.000	0.000	0.000	0.000
338	A	361	SER	0	0.021	0.010	30.451	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	362	THR	0	0.021	0.035	28.166	0.007	0.007	0.000	0.000	0.000	0.000
340	A	363	ALA	0	0.008	-0.009	30.500	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	364	VAL	0	-0.011	0.009	29.328	0.004	0.004	0.000	0.000	0.000	0.000
342	A	365	ILE	0	0.011	-0.007	32.386	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	366	VAL	0	0.000	0.007	34.841	0.003	0.003	0.000	0.000	0.000	0.000
344	A	367	SER	0	0.052	0.006	37.444	0.001	0.001	0.000	0.000	0.000	0.000
345	A	368	ALA	0	0.038	0.034	40.856	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.872	0.919	42.748	0.037	0.037	0.000	0.000	0.000	0.000
347	A	370	MET	0	0.031	0.034	37.690	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	371	ALA	0	-0.038	-0.014	42.175	0.003	0.003	0.000	0.000	0.000	0.000
349	A	372	PRO	0	-0.034	-0.037	42.779	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	373	GLU	-1	-0.734	-0.844	37.341	-0.054	-0.054	0.000	0.000	0.000	0.000
351	A	374	GLU	-1	-0.909	-0.940	41.061	-0.048	-0.048	0.000	0.000	0.000	0.000
352	A	375	ILE	0	-0.064	-0.029	40.227	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	376	ILE	0	0.058	0.031	41.183	0.002	0.002	0.000	0.000	0.000	0.000
354	A	377	MET	0	-0.079	-0.045	41.375	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	378	ASP	-1	-0.707	-0.852	42.277	-0.048	-0.048	0.000	0.000	0.000	0.000
356	A	379	ARG	1	0.858	0.938	39.787	0.053	0.053	0.000	0.000	0.000	0.000
357	A	380	PRO	0	-0.006	-0.001	37.430	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	381	PHE	0	-0.032	-0.024	34.699	0.001	0.001	0.000	0.000	0.000	0.000
359	A	382	LEU	0	0.018	0.009	28.436	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	383	PHE	0	0.001	-0.006	29.975	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	384	VAL	0	0.013	0.000	23.967	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	385	VAL	0	-0.009	0.030	25.448	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	386	ARG	1	0.937	0.951	16.687	0.345	0.345	0.000	0.000	0.000	0.000
364	A	387	HIS	0	0.065	0.054	16.822	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	388	ASN	0	-0.051	-0.056	18.004	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	389	PRO	0	-0.012	0.005	15.522	-0.034	-0.034	0.000	0.000	0.000	0.000
367	A	390	THR	0	-0.003	-0.008	12.998	-0.086	-0.086	0.000	0.000	0.000	0.000
368	A	391	GLY	0	0.001	0.001	13.539	-0.033	-0.033	0.000	0.000	0.000	0.000
369	A	392	THR	0	-0.017	-0.014	16.053	0.039	0.039	0.000	0.000	0.000	0.000
370	A	393	VAL	0	-0.020	-0.010	17.989	0.013	0.013	0.000	0.000	0.000	0.000
371	A	394	LEU	0	0.018	-0.005	21.069	0.009	0.009	0.000	0.000	0.000	0.000
372	A	395	PHE	0	-0.019	-0.014	23.671	0.015	0.015	0.000	0.000	0.000	0.000
373	A	396	MET	0	-0.012	-0.002	25.656	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	397	GLY	0	0.042	0.019	28.437	0.004	0.004	0.000	0.000	0.000	0.000
375	A	398	GLN	0	-0.041	-0.016	32.056	0.000	0.000	0.000	0.000	0.000	0.000
376	A	399	VAL	0	-0.004	0.022	34.954	0.004	0.004	0.000	0.000	0.000	0.000
377	A	400	MET	0	0.066	0.056	37.734	0.002	0.002	0.000	0.000	0.000	0.000
378	A	401	GLU	-1	-0.830	-0.904	39.805	-0.065	-0.065	0.000	0.000	0.000	0.000
379	A	402	PRO	0	-0.074	-0.029	41.751	0.007	0.007	0.000	0.000	0.000	0.000

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