FMO DATABASE

FMODB ID: 49ZZN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6604872.618182
FMO2-HF: Nuclear repulsion	6454322.413126
FMO2-HF: Total energy	-150550.205057
FMO2-MP2: Total energy	-150987.57302

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.
-2.517	0.667	0.198	-1.692	-1.69	-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 : 0.016 / 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	-0.005	-0.020	2.958	-3.450	-0.515	0.197	-1.664	-1.468	-0.002
4	A	27	PRO	0	0.024	0.003	3.793	0.422	0.671	0.001	-0.028	-0.222	0.000
5	A	28	PRO	0	-0.001	0.000	6.083	0.274	0.274	0.000	0.000	0.000	0.000
6	A	29	SER	0	0.080	0.029	8.597	0.102	0.102	0.000	0.000	0.000	0.000
7	A	30	TYR	0	-0.046	-0.002	6.343	0.176	0.176	0.000	0.000	0.000	0.000
8	A	31	VAL	0	0.030	-0.002	8.491	0.178	0.178	0.000	0.000	0.000	0.000
9	A	32	ALA	0	-0.001	0.009	11.407	0.094	0.094	0.000	0.000	0.000	0.000
10	A	33	HIS	0	0.000	0.015	11.390	0.046	0.046	0.000	0.000	0.000	0.000
11	A	34	LEU	0	0.005	0.002	10.656	0.069	0.069	0.000	0.000	0.000	0.000
12	A	35	ALA	0	-0.016	-0.004	13.948	0.047	0.047	0.000	0.000	0.000	0.000
13	A	36	SER	0	-0.018	-0.025	16.398	0.036	0.036	0.000	0.000	0.000	0.000
14	A	37	ASP	-1	-0.817	-0.908	16.530	-0.094	-0.094	0.000	0.000	0.000	0.000
15	A	38	PHE	0	-0.004	0.004	18.171	0.024	0.024	0.000	0.000	0.000	0.000
16	A	39	GLY	0	0.038	0.010	20.135	0.015	0.015	0.000	0.000	0.000	0.000
17	A	40	VAL	0	-0.037	-0.027	21.353	0.010	0.010	0.000	0.000	0.000	0.000
18	A	41	ARG	1	0.875	0.924	18.156	0.090	0.090	0.000	0.000	0.000	0.000
19	A	42	VAL	0	0.016	0.013	24.064	0.012	0.012	0.000	0.000	0.000	0.000
20	A	43	PHE	0	0.004	-0.005	25.940	0.006	0.006	0.000	0.000	0.000	0.000
21	A	44	GLN	0	-0.024	-0.013	26.449	0.002	0.002	0.000	0.000	0.000	0.000
22	A	45	GLN	0	-0.035	-0.023	27.404	0.012	0.012	0.000	0.000	0.000	0.000
23	A	46	VAL	0	-0.028	-0.010	30.588	0.005	0.005	0.000	0.000	0.000	0.000
24	A	47	ALA	0	-0.053	-0.016	31.852	0.003	0.003	0.000	0.000	0.000	0.000
25	A	48	GLN	0	0.047	0.011	31.056	0.002	0.002	0.000	0.000	0.000	0.000
26	A	49	ALA	0	-0.032	0.012	34.552	0.005	0.005	0.000	0.000	0.000	0.000
27	A	50	SER	0	-0.070	-0.052	36.797	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	51	LYS	1	0.866	0.926	38.584	0.043	0.043	0.000	0.000	0.000	0.000
29	A	52	ASP	-1	-0.816	-0.908	38.973	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	53	ARG	1	0.822	0.898	36.557	0.056	0.056	0.000	0.000	0.000	0.000
31	A	54	ASN	0	-0.041	-0.014	36.956	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.008	-0.008	33.357	0.002	0.002	0.000	0.000	0.000	0.000
33	A	56	VAL	0	0.009	0.017	31.732	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	57	PHE	0	0.039	0.001	26.159	0.005	0.005	0.000	0.000	0.000	0.000
35	A	58	SER	0	-0.005	-0.020	25.413	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	59	PRO	0	-0.009	0.007	22.063	0.005	0.005	0.000	0.000	0.000	0.000
37	A	60	TYR	0	0.034	0.012	17.901	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	61	GLY	0	0.081	0.040	21.542	0.002	0.002	0.000	0.000	0.000	0.000
39	A	62	VAL	0	-0.018	0.015	23.971	0.013	0.013	0.000	0.000	0.000	0.000
40	A	63	ALA	0	-0.008	0.003	19.368	0.011	0.011	0.000	0.000	0.000	0.000
41	A	64	SER	0	-0.021	-0.025	20.825	0.009	0.009	0.000	0.000	0.000	0.000
42	A	65	VAL	0	0.007	0.000	21.793	0.010	0.010	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.029	0.007	23.363	0.012	0.012	0.000	0.000	0.000	0.000
44	A	67	ALA	0	0.014	0.005	18.963	0.012	0.012	0.000	0.000	0.000	0.000
45	A	68	MET	0	-0.068	-0.033	20.834	0.014	0.014	0.000	0.000	0.000	0.000
46	A	69	LEU	0	0.008	0.002	23.219	0.011	0.011	0.000	0.000	0.000	0.000
47	A	70	GLN	0	0.027	0.008	18.477	0.018	0.018	0.000	0.000	0.000	0.000
48	A	71	LEU	0	-0.049	-0.017	20.987	0.011	0.011	0.000	0.000	0.000	0.000
49	A	72	THR	0	-0.045	-0.027	24.235	0.004	0.004	0.000	0.000	0.000	0.000
50	A	73	THR	0	-0.009	-0.005	26.016	0.005	0.005	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.048	0.029	26.790	0.001	0.001	0.000	0.000	0.000	0.000
52	A	75	GLY	0	0.033	0.020	28.420	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.850	-0.930	27.124	0.030	0.030	0.000	0.000	0.000	0.000
54	A	77	THR	0	0.017	0.018	27.614	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	78	GLN	0	-0.013	-0.008	23.080	0.004	0.004	0.000	0.000	0.000	0.000
56	A	79	GLN	0	-0.045	-0.022	22.630	0.004	0.004	0.000	0.000	0.000	0.000
57	A	80	GLN	0	-0.048	-0.045	23.287	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	81	ILE	0	0.001	-0.001	22.417	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	82	GLN	0	-0.035	-0.034	19.313	0.005	0.005	0.000	0.000	0.000	0.000
60	A	83	ALA	0	-0.006	0.004	18.894	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	84	ALA	0	0.013	0.012	20.038	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	85	MET	0	-0.066	-0.016	18.333	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	86	GLY	0	0.005	0.017	16.017	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	87	PHE	0	-0.062	-0.037	13.181	0.004	0.004	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.872	0.930	14.639	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	89	ILE	0	-0.035	-0.029	14.642	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.838	-0.914	15.785	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	91	ASP	-1	-0.815	-0.904	11.727	0.086	0.086	0.000	0.000	0.000	0.000
69	A	92	LYS	1	0.919	0.943	10.416	-0.295	-0.295	0.000	0.000	0.000	0.000
70	A	93	GLY	0	-0.008	-0.015	8.422	0.033	0.033	0.000	0.000	0.000	0.000
71	A	94	MET	0	0.009	0.021	8.009	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.070	0.046	11.339	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	96	PRO	0	-0.096	-0.056	10.775	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	97	ALA	0	0.038	0.025	8.757	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	98	LEU	0	0.047	0.035	10.650	-0.048	-0.048	0.000	0.000	0.000	0.000
76	A	99	ARG	1	0.824	0.894	14.002	0.221	0.221	0.000	0.000	0.000	0.000
77	A	100	HIS	0	-0.068	-0.031	10.515	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	101	LEU	0	0.013	0.013	12.768	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	102	TYR	0	-0.030	-0.039	14.082	0.017	0.017	0.000	0.000	0.000	0.000
80	A	103	LYS	1	0.945	0.964	16.235	0.338	0.338	0.000	0.000	0.000	0.000
81	A	104	GLU	-1	-0.863	-0.920	12.106	-0.871	-0.871	0.000	0.000	0.000	0.000
82	A	105	LEU	0	0.002	0.000	16.196	0.015	0.015	0.000	0.000	0.000	0.000
83	A	106	MET	0	-0.032	0.002	18.772	0.025	0.025	0.000	0.000	0.000	0.000
84	A	107	GLY	0	-0.002	0.019	20.089	0.023	0.023	0.000	0.000	0.000	0.000
85	A	108	PRO	0	0.017	-0.015	21.393	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	109	TRP	0	-0.036	-0.003	17.649	0.024	0.024	0.000	0.000	0.000	0.000
87	A	110	ASN	0	0.011	0.018	19.513	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	111	LYS	1	0.841	0.933	22.821	0.207	0.207	0.000	0.000	0.000	0.000
89	A	112	ASP	-1	-0.830	-0.916	26.137	-0.187	-0.187	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.823	-0.875	25.717	-0.179	-0.179	0.000	0.000	0.000	0.000
91	A	114	ILE	0	0.008	-0.005	21.899	0.009	0.009	0.000	0.000	0.000	0.000
92	A	115	SER	0	0.007	0.008	24.818	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	116	THR	0	-0.017	-0.041	22.205	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.021	-0.013	24.193	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	118	ASP	-1	-0.756	-0.828	22.787	-0.167	-0.167	0.000	0.000	0.000	0.000
96	A	119	ALA	0	-0.050	-0.032	26.164	0.003	0.003	0.000	0.000	0.000	0.000
97	A	120	ILE	0	0.027	0.021	28.184	0.002	0.002	0.000	0.000	0.000	0.000
98	A	121	PHE	0	-0.016	-0.014	30.304	0.000	0.000	0.000	0.000	0.000	0.000
99	A	122	VAL	0	0.005	0.001	33.712	0.002	0.002	0.000	0.000	0.000	0.000
100	A	123	GLN	0	0.038	0.006	35.725	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	124	ARG	1	0.794	0.866	38.757	0.034	0.034	0.000	0.000	0.000	0.000
102	A	125	ASP	-1	-0.860	-0.919	40.338	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.007	0.019	36.135	0.003	0.003	0.000	0.000	0.000	0.000
104	A	127	LYS	1	0.892	0.931	36.903	0.010	0.010	0.000	0.000	0.000	0.000
105	A	128	LEU	0	0.001	0.017	32.474	0.001	0.001	0.000	0.000	0.000	0.000
106	A	129	VAL	0	0.033	0.027	31.179	0.002	0.002	0.000	0.000	0.000	0.000
107	A	130	GLN	0	-0.009	-0.014	31.907	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	131	GLY	0	0.031	0.015	28.617	0.004	0.004	0.000	0.000	0.000	0.000
109	A	132	PHE	0	0.039	0.027	26.975	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	133	MET	0	0.035	0.013	26.857	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	134	PRO	0	-0.014	-0.015	26.810	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	135	HIS	0	0.035	0.025	19.757	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	136	PHE	0	0.097	0.033	22.193	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	137	PHE	0	-0.020	0.000	22.882	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	138	ARG	1	0.908	0.948	19.398	0.045	0.045	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.019	0.015	17.428	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	140	PHE	0	0.081	0.036	18.400	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	141	ARG	1	0.831	0.930	18.910	0.144	0.144	0.000	0.000	0.000	0.000
119	A	142	SER	0	0.045	0.028	22.839	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	143	THR	0	-0.021	-0.017	26.127	0.004	0.004	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.034	0.017	29.020	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	145	LYS	1	0.868	0.937	30.113	0.094	0.094	0.000	0.000	0.000	0.000
123	A	146	GLN	0	0.013	0.008	34.165	0.004	0.004	0.000	0.000	0.000	0.000
124	A	147	VAL	0	-0.015	-0.001	37.127	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	148	ASP	-1	-0.742	-0.832	40.010	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	149	PHE	0	0.012	-0.017	37.534	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	150	SER	0	0.016	-0.012	43.524	0.001	0.001	0.000	0.000	0.000	0.000
128	A	151	GLU	-1	-0.867	-0.898	45.834	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	152	VAL	0	0.034	0.015	45.579	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	153	GLU	-1	-0.756	-0.861	45.219	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	154	ARG	1	0.819	0.892	44.301	0.041	0.041	0.000	0.000	0.000	0.000
132	A	155	ALA	0	-0.009	-0.001	41.838	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	156	ARG	1	0.817	0.885	41.019	0.045	0.045	0.000	0.000	0.000	0.000
134	A	157	PHE	0	-0.038	-0.017	41.251	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	158	ILE	0	0.005	0.004	38.332	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	159	ILE	0	0.009	0.006	35.984	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	160	ASN	0	0.030	0.018	36.519	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	161	ASP	-1	-0.827	-0.895	38.263	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	162	TRP	0	-0.001	0.009	28.926	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	163	VAL	0	0.039	0.019	33.186	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	164	LYS	1	0.828	0.923	34.484	0.072	0.072	0.000	0.000	0.000	0.000
142	A	165	THR	0	-0.061	-0.050	35.542	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	166	HIS	0	0.014	0.020	30.102	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	167	THR	0	-0.039	-0.027	30.909	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	168	LYS	1	0.837	0.905	30.163	0.151	0.151	0.000	0.000	0.000	0.000
146	A	169	GLY	0	0.004	0.009	35.145	0.004	0.004	0.000	0.000	0.000	0.000
147	A	170	MET	0	-0.046	-0.001	34.660	0.003	0.003	0.000	0.000	0.000	0.000
148	A	171	ILE	0	-0.014	-0.010	33.753	0.005	0.005	0.000	0.000	0.000	0.000
149	A	172	SER	0	0.014	0.004	36.976	0.001	0.001	0.000	0.000	0.000	0.000
150	A	173	ASN	0	-0.088	-0.060	40.136	0.004	0.004	0.000	0.000	0.000	0.000
151	A	174	LEU	0	0.073	0.051	34.334	0.002	0.002	0.000	0.000	0.000	0.000
152	A	175	LEU	0	0.030	0.024	37.286	0.002	0.002	0.000	0.000	0.000	0.000
153	A	176	GLY	0	0.056	0.026	40.830	0.001	0.001	0.000	0.000	0.000	0.000
154	A	177	LYS	1	0.866	0.896	44.275	0.039	0.039	0.000	0.000	0.000	0.000
155	A	178	GLY	0	0.025	0.030	46.338	0.001	0.001	0.000	0.000	0.000	0.000
156	A	179	ALA	0	-0.024	-0.008	40.675	0.001	0.001	0.000	0.000	0.000	0.000
157	A	180	VAL	0	-0.003	-0.019	40.460	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	181	ASP	-1	-0.808	-0.907	42.905	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	182	GLN	0	0.053	0.017	44.266	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.055	-0.021	44.569	0.002	0.002	0.000	0.000	0.000	0.000
161	A	184	THR	0	-0.043	-0.016	39.133	0.000	0.000	0.000	0.000	0.000	0.000
162	A	185	ARG	1	0.819	0.890	38.408	0.025	0.025	0.000	0.000	0.000	0.000
163	A	186	LEU	0	-0.010	-0.010	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	187	VAL	0	-0.005	0.008	33.746	0.001	0.001	0.000	0.000	0.000	0.000
165	A	188	LEU	0	-0.008	0.010	26.752	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	189	VAL	0	-0.024	-0.021	29.463	0.002	0.002	0.000	0.000	0.000	0.000
167	A	190	ASN	0	0.008	-0.014	24.645	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	191	ALA	0	-0.020	0.004	27.527	0.010	0.010	0.000	0.000	0.000	0.000
169	A	192	LEU	0	-0.022	0.001	23.933	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	193	TYR	0	-0.002	-0.038	27.121	0.015	0.015	0.000	0.000	0.000	0.000
171	A	194	PHE	0	-0.018	-0.023	26.364	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	195	ASN	0	0.018	0.011	28.433	0.019	0.019	0.000	0.000	0.000	0.000
173	A	196	GLY	0	0.021	0.023	29.513	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	197	GLN	0	-0.017	-0.021	30.421	0.020	0.020	0.000	0.000	0.000	0.000
175	A	198	TRP	0	-0.018	-0.026	30.512	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.790	0.858	27.958	0.216	0.216	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.045	-0.023	31.882	0.002	0.002	0.000	0.000	0.000	0.000
178	A	201	PRO	0	0.028	0.025	35.240	0.003	0.003	0.000	0.000	0.000	0.000
179	A	202	PHE	0	-0.025	-0.008	36.437	0.004	0.004	0.000	0.000	0.000	0.000
180	A	203	PRO	0	-0.007	0.005	40.332	0.000	0.000	0.000	0.000	0.000	0.000
181	A	204	ASP	-1	-0.827	-0.928	43.819	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	205	SER	0	-0.064	-0.034	46.108	0.002	0.002	0.000	0.000	0.000	0.000
183	A	206	SER	0	-0.028	-0.010	44.974	0.004	0.004	0.000	0.000	0.000	0.000
184	A	207	THR	0	-0.078	-0.038	44.981	0.000	0.000	0.000	0.000	0.000	0.000
185	A	208	HIS	0	0.001	0.009	46.324	0.005	0.005	0.000	0.000	0.000	0.000
186	A	209	ARG	1	0.919	0.953	48.539	0.058	0.058	0.000	0.000	0.000	0.000
187	A	210	ARG	1	0.878	0.931	46.085	0.063	0.063	0.000	0.000	0.000	0.000
188	A	211	LEU	0	-0.003	-0.014	49.913	0.000	0.000	0.000	0.000	0.000	0.000
189	A	212	PHE	0	0.007	0.004	51.557	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	213	HIS	0	-0.020	-0.017	44.220	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	214	LYS	1	0.822	0.906	47.993	0.038	0.038	0.000	0.000	0.000	0.000
192	A	215	SER	0	-0.001	-0.004	47.567	0.000	0.000	0.000	0.000	0.000	0.000
193	A	216	ASP	-1	-0.831	-0.908	48.598	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	217	GLY	0	-0.013	-0.014	50.492	0.001	0.001	0.000	0.000	0.000	0.000
195	A	218	SER	0	-0.042	-0.014	52.960	0.002	0.002	0.000	0.000	0.000	0.000
196	A	219	THR	0	-0.001	0.004	53.023	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	220	VAL	0	0.030	0.011	48.910	0.000	0.000	0.000	0.000	0.000	0.000
198	A	221	SER	0	-0.016	-0.023	51.412	0.000	0.000	0.000	0.000	0.000	0.000
199	A	222	VAL	0	0.043	0.029	44.693	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	223	PRO	0	0.007	-0.005	45.231	0.001	0.001	0.000	0.000	0.000	0.000
201	A	224	MET	0	-0.030	0.009	42.340	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	225	MET	0	-0.001	0.031	38.774	0.002	0.002	0.000	0.000	0.000	0.000
203	A	226	ALA	0	0.021	-0.009	42.241	0.000	0.000	0.000	0.000	0.000	0.000
204	A	227	GLN	0	-0.012	-0.019	36.803	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	228	THR	0	0.028	0.020	40.163	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	229	ASN	0	-0.010	-0.005	36.537	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	230	LYS	1	0.866	0.928	33.596	0.116	0.116	0.000	0.000	0.000	0.000
208	A	231	PHE	0	-0.004	-0.007	32.089	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	232	ASN	0	-0.045	-0.022	25.641	0.016	0.016	0.000	0.000	0.000	0.000
210	A	233	TYR	0	-0.039	-0.059	28.981	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	234	THR	0	0.012	-0.012	25.905	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	235	GLU	-1	-0.806	-0.838	28.967	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	236	PHE	0	0.014	0.001	25.964	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	237	THR	0	-0.001	-0.012	29.903	0.006	0.006	0.000	0.000	0.000	0.000
215	A	238	THR	0	-0.004	-0.009	30.209	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	239	PRO	0	0.006	-0.017	28.983	0.004	0.004	0.000	0.000	0.000	0.000
217	A	240	ASP	-1	-0.844	-0.883	31.737	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	241	GLY	0	-0.009	0.007	34.567	0.001	0.001	0.000	0.000	0.000	0.000
219	A	242	HIS	1	0.799	0.885	35.085	0.039	0.039	0.000	0.000	0.000	0.000
220	A	243	TYR	0	0.006	-0.018	34.418	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	244	TYR	0	0.008	-0.007	32.033	0.001	0.001	0.000	0.000	0.000	0.000
222	A	245	ASP	-1	-0.830	-0.889	32.486	-0.093	-0.093	0.000	0.000	0.000	0.000
223	A	246	ILE	0	0.003	-0.003	26.882	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	247	LEU	0	-0.010	-0.007	29.780	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.781	-0.852	24.130	-0.262	-0.262	0.000	0.000	0.000	0.000
226	A	249	LEU	0	0.000	-0.008	28.381	0.005	0.005	0.000	0.000	0.000	0.000
227	A	250	PRO	0	-0.034	-0.026	26.724	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	251	TYR	0	0.050	0.025	26.600	0.013	0.013	0.000	0.000	0.000	0.000
229	A	252	HIS	0	-0.033	-0.031	27.607	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	253	GLY	0	0.025	0.026	25.856	0.007	0.007	0.000	0.000	0.000	0.000
231	A	254	ASP	-1	-0.855	-0.896	23.979	-0.263	-0.263	0.000	0.000	0.000	0.000
232	A	255	THR	0	-0.069	-0.046	19.632	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	256	LEU	0	0.000	0.001	20.462	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	257	SER	0	-0.030	-0.033	23.166	0.010	0.010	0.000	0.000	0.000	0.000
235	A	258	MET	0	-0.006	0.027	25.257	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	259	PHE	0	-0.049	-0.033	22.779	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	260	ILE	0	0.010	-0.003	27.902	0.007	0.007	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.010	0.002	29.823	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	262	ALA	0	0.037	0.022	31.931	0.004	0.004	0.000	0.000	0.000	0.000
240	A	263	PRO	0	-0.017	0.000	35.042	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	264	TYR	0	-0.013	-0.009	37.079	0.001	0.001	0.000	0.000	0.000	0.000
242	A	265	GLU	-1	-0.866	-0.946	38.824	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	266	LYS	1	0.858	0.895	41.397	0.057	0.057	0.000	0.000	0.000	0.000
244	A	267	GLU	-1	-0.900	-0.938	42.993	-0.037	-0.037	0.000	0.000	0.000	0.000
245	A	268	VAL	0	-0.047	-0.002	37.354	0.002	0.002	0.000	0.000	0.000	0.000
246	A	269	PRO	0	-0.020	0.000	38.124	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	270	LEU	0	0.049	0.002	33.620	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	271	SER	0	0.028	0.006	33.731	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	272	ALA	0	-0.005	0.007	33.092	0.000	0.000	0.000	0.000	0.000	0.000
250	A	273	LEU	0	-0.012	0.008	29.302	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	274	THR	0	0.000	-0.021	28.922	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	275	ASN	0	-0.034	-0.017	28.457	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	276	ILE	0	-0.017	0.002	26.671	0.008	0.008	0.000	0.000	0.000	0.000
254	A	277	LEU	0	-0.040	-0.001	24.333	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	278	SER	0	0.043	0.004	19.883	0.001	0.001	0.000	0.000	0.000	0.000
256	A	279	ALA	0	0.026	0.008	16.938	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	280	GLN	0	0.006	0.004	16.049	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	281	LEU	0	0.005	0.022	17.492	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	282	ILE	0	0.048	0.031	20.306	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	283	SER	0	-0.025	-0.019	15.531	-0.025	-0.025	0.000	0.000	0.000	0.000
261	A	284	HIS	0	-0.009	-0.008	16.233	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	285	TRP	0	0.023	0.013	19.903	0.003	0.003	0.000	0.000	0.000	0.000
263	A	286	LYS	1	0.837	0.902	19.197	0.297	0.297	0.000	0.000	0.000	0.000
264	A	287	GLY	0	-0.037	-0.022	19.240	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	288	ASN	0	-0.032	-0.016	19.983	0.025	0.025	0.000	0.000	0.000	0.000
266	A	289	MET	0	-0.060	0.004	23.629	0.010	0.010	0.000	0.000	0.000	0.000
267	A	290	THR	0	0.004	0.002	25.376	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	291	ARG	1	0.921	0.961	28.180	0.165	0.165	0.000	0.000	0.000	0.000
269	A	292	LEU	0	0.061	0.036	30.597	0.007	0.007	0.000	0.000	0.000	0.000
270	A	293	PRO	0	-0.076	-0.029	33.967	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	294	ARG	1	0.852	0.908	34.329	0.101	0.101	0.000	0.000	0.000	0.000
272	A	295	LEU	0	0.014	0.010	38.250	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	296	LEU	0	0.009	0.020	34.946	0.001	0.001	0.000	0.000	0.000	0.000
274	A	297	VAL	0	-0.011	-0.024	38.669	0.003	0.003	0.000	0.000	0.000	0.000
275	A	298	LEU	0	0.024	0.012	35.749	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	299	PRO	0	0.030	0.010	39.081	0.003	0.003	0.000	0.000	0.000	0.000
277	A	300	LYS	1	0.782	0.875	39.857	0.078	0.078	0.000	0.000	0.000	0.000
278	A	301	PHE	0	-0.025	-0.022	35.387	0.005	0.005	0.000	0.000	0.000	0.000
279	A	302	SER	0	0.006	-0.032	39.287	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	303	LEU	0	-0.041	-0.012	37.089	0.005	0.005	0.000	0.000	0.000	0.000
281	A	304	GLU	-1	-0.821	-0.916	37.421	-0.083	-0.083	0.000	0.000	0.000	0.000
282	A	305	THR	0	-0.040	-0.030	35.818	0.003	0.003	0.000	0.000	0.000	0.000
283	A	306	GLU	-1	-0.873	-0.940	36.411	-0.069	-0.069	0.000	0.000	0.000	0.000
284	A	307	VAL	0	0.012	0.010	32.700	0.004	0.004	0.000	0.000	0.000	0.000
285	A	308	ASP	-1	-0.816	-0.911	34.779	-0.046	-0.046	0.000	0.000	0.000	0.000
286	A	309	LEU	0	-0.013	-0.015	29.035	0.000	0.000	0.000	0.000	0.000	0.000
287	A	310	ARG	1	0.815	0.896	31.593	0.033	0.033	0.000	0.000	0.000	0.000
288	A	311	LYS	1	0.839	0.906	33.132	0.046	0.046	0.000	0.000	0.000	0.000
289	A	312	PRO	0	0.000	-0.002	29.718	0.004	0.004	0.000	0.000	0.000	0.000
290	A	313	LEU	0	0.028	0.005	26.936	0.001	0.001	0.000	0.000	0.000	0.000
291	A	314	GLU	-1	-0.825	-0.891	29.267	-0.020	-0.020	0.000	0.000	0.000	0.000
292	A	315	ASN	0	-0.072	-0.043	31.093	0.008	0.008	0.000	0.000	0.000	0.000
293	A	316	LEU	0	-0.030	-0.012	24.108	0.003	0.003	0.000	0.000	0.000	0.000
294	A	317	GLY	0	0.012	0.019	26.351	0.005	0.005	0.000	0.000	0.000	0.000
295	A	318	MET	0	-0.074	-0.016	24.300	0.002	0.002	0.000	0.000	0.000	0.000
296	A	319	THR	0	0.011	-0.003	28.618	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.766	-0.868	31.674	0.003	0.003	0.000	0.000	0.000	0.000
298	A	321	MET	0	-0.021	0.005	29.235	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	322	PHE	0	0.034	0.015	31.500	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	323	ARG	1	0.848	0.916	34.264	0.000	0.000	0.000	0.000	0.000	0.000
301	A	324	GLN	0	-0.011	-0.009	37.714	0.001	0.001	0.000	0.000	0.000	0.000
302	A	325	PHE	0	-0.006	-0.012	40.085	0.000	0.000	0.000	0.000	0.000	0.000
303	A	326	GLN	0	-0.038	-0.020	35.868	0.002	0.002	0.000	0.000	0.000	0.000
304	A	327	ALA	0	-0.021	0.013	33.665	0.002	0.002	0.000	0.000	0.000	0.000
305	A	328	ASP	-1	-0.784	-0.859	31.085	0.007	0.007	0.000	0.000	0.000	0.000
306	A	329	PHE	0	0.005	-0.006	30.602	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	330	THR	0	-0.016	-0.026	31.682	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	331	SER	0	-0.069	-0.050	27.116	0.003	0.003	0.000	0.000	0.000	0.000
309	A	332	LEU	0	-0.065	-0.011	29.220	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	333	SER	0	-0.057	-0.074	31.154	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	334	ASP	-1	-0.873	-0.934	34.766	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	335	GLN	0	-0.073	-0.023	37.078	0.002	0.002	0.000	0.000	0.000	0.000
313	A	336	GLU	-1	-0.793	-0.889	39.308	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	337	PRO	0	-0.017	0.008	38.603	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	338	LEU	0	-0.012	-0.012	35.769	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	339	HIS	0	-0.010	-0.015	35.478	0.002	0.002	0.000	0.000	0.000	0.000
317	A	340	VAL	0	-0.023	-0.024	32.003	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	341	ALA	0	-0.009	0.004	35.450	0.002	0.002	0.000	0.000	0.000	0.000
319	A	342	GLN	0	-0.006	-0.010	36.908	0.000	0.000	0.000	0.000	0.000	0.000
320	A	343	ALA	0	0.021	0.007	31.483	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	344	LEU	0	0.001	0.007	33.048	0.002	0.002	0.000	0.000	0.000	0.000
322	A	345	GLN	0	0.004	-0.020	27.149	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	346	LYS	1	0.862	0.958	32.413	0.077	0.077	0.000	0.000	0.000	0.000
324	A	347	VAL	0	-0.035	-0.017	31.096	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.870	0.929	33.405	0.092	0.092	0.000	0.000	0.000	0.000
326	A	349	ILE	0	-0.024	-0.011	31.341	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	350	GLU	-1	-0.871	-0.899	34.790	-0.084	-0.084	0.000	0.000	0.000	0.000
328	A	351	VAL	0	-0.010	0.000	34.395	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	352	ASN	0	0.012	-0.011	36.941	0.005	0.005	0.000	0.000	0.000	0.000
330	A	353	GLU	-1	-0.632	-0.801	37.885	-0.092	-0.092	0.000	0.000	0.000	0.000
331	A	354	SER	0	0.013	0.010	38.024	-0.003	-0.003	0.000	0.000	0.000	0.000
332	A	355	GLY	0	0.030	0.002	34.195	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	356	THR	0	-0.088	-0.020	31.530	0.004	0.004	0.000	0.000	0.000	0.000
334	A	357	VAL	0	0.040	0.034	32.353	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	358	ALA	0	0.008	0.000	30.086	0.007	0.007	0.000	0.000	0.000	0.000
336	A	359	SER	0	0.013	-0.018	30.418	-0.006	-0.006	0.000	0.000	0.000	0.000
337	A	360	SER	0	-0.029	-0.008	28.319	0.010	0.010	0.000	0.000	0.000	0.000
338	A	361	SER	0	-0.016	-0.016	29.904	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	362	THR	0	-0.016	-0.017	27.133	0.009	0.009	0.000	0.000	0.000	0.000
340	A	363	ALA	0	0.020	0.001	30.137	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	364	VAL	0	-0.014	-0.002	29.323	0.004	0.004	0.000	0.000	0.000	0.000
342	A	365	ILE	0	-0.003	-0.004	32.416	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	366	VAL	0	-0.006	0.004	34.485	0.003	0.003	0.000	0.000	0.000	0.000
344	A	367	SER	0	0.045	0.014	37.132	0.000	0.000	0.000	0.000	0.000	0.000
345	A	368	ALA	0	0.039	0.040	40.242	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.839	0.903	42.243	0.035	0.035	0.000	0.000	0.000	0.000
347	A	370	MET	0	0.023	0.041	37.433	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	371	ALA	0	0.000	0.000	41.645	0.004	0.004	0.000	0.000	0.000	0.000
349	A	372	PRO	0	-0.021	-0.033	42.189	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	373	GLU	-1	-0.734	-0.838	36.845	-0.055	-0.055	0.000	0.000	0.000	0.000
351	A	374	GLU	-1	-0.881	-0.926	40.375	-0.049	-0.049	0.000	0.000	0.000	0.000
352	A	375	ILE	0	-0.071	-0.050	39.861	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	376	ILE	0	0.066	0.049	41.037	0.003	0.003	0.000	0.000	0.000	0.000
354	A	377	MET	0	-0.054	-0.031	41.166	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	378	ASP	-1	-0.751	-0.856	41.921	-0.049	-0.049	0.000	0.000	0.000	0.000
356	A	379	ARG	1	0.824	0.912	39.677	0.056	0.056	0.000	0.000	0.000	0.000
357	A	380	PRO	0	-0.029	-0.014	37.258	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	381	PHE	0	-0.015	-0.009	34.221	0.002	0.002	0.000	0.000	0.000	0.000
359	A	382	LEU	0	0.017	0.006	28.194	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	383	PHE	0	-0.011	-0.006	30.066	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	384	VAL	0	0.008	-0.004	23.818	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	385	VAL	0	-0.001	0.011	25.373	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	386	ARG	1	0.872	0.924	16.849	0.362	0.362	0.000	0.000	0.000	0.000
364	A	387	HIS	0	0.064	0.053	16.068	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	388	ASN	0	-0.018	-0.028	17.647	-0.030	-0.030	0.000	0.000	0.000	0.000
366	A	389	PRO	0	-0.026	-0.006	14.812	-0.040	-0.040	0.000	0.000	0.000	0.000
367	A	390	THR	0	0.013	-0.002	12.470	-0.103	-0.103	0.000	0.000	0.000	0.000
368	A	391	GLY	0	0.037	0.018	13.125	-0.037	-0.037	0.000	0.000	0.000	0.000
369	A	392	THR	0	-0.003	-0.011	15.671	0.063	0.063	0.000	0.000	0.000	0.000
370	A	393	VAL	0	-0.001	0.004	17.503	0.012	0.012	0.000	0.000	0.000	0.000
371	A	394	LEU	0	0.000	-0.007	20.744	0.010	0.010	0.000	0.000	0.000	0.000
372	A	395	PHE	0	0.000	-0.008	23.169	0.017	0.017	0.000	0.000	0.000	0.000
373	A	396	MET	0	-0.034	-0.009	25.257	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	397	GLY	0	0.054	0.020	28.020	0.005	0.005	0.000	0.000	0.000	0.000
375	A	398	GLN	0	-0.064	-0.019	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	399	VAL	0	0.025	0.008	34.556	0.003	0.003	0.000	0.000	0.000	0.000
377	A	400	MET	0	0.048	0.044	37.497	0.000	0.000	0.000	0.000	0.000	0.000
378	A	401	GLU	-1	-0.777	-0.856	39.450	-0.070	-0.070	0.000	0.000	0.000	0.000
379	A	402	PRO	0	-0.079	-0.042	41.496	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)