FMO DATABASE

FMODB ID: 4J1YN

Calculation Name: 1BML-C-Xray372

Preferred Name: Plasminogen

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BML

Chain ID: C

ChEMBL ID: CHEMBL1801

UniProt ID: P00747

Base Structure: X-ray

Registration Date: 2023-09-24

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4019013.3003
FMO2-HF: Nuclear repulsion	3892619.83745
FMO2-HF: Total energy	-126393.46285
FMO2-MP2: Total energy	-126769.811451

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(C:12:SER)

Summations of interaction energy for fragment #1(C:12:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.853	-6.517	0.555	-0.944	-1.947	-0.003

Interaction energy analysis for fragmet #1(C:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : -0.003

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	C	14	ASN	0	-0.087	-0.026	3.501	0.060	1.401	0.001	-0.439	-0.904	0.001
4	C	15	ASN	0	-0.029	-0.043	5.122	1.065	1.236	-0.001	-0.010	-0.161	0.000
5	C	16	SER	0	-0.007	0.040	5.762	-0.532	-0.532	0.000	0.000	0.000	0.000
6	C	17	GLN	0	0.058	0.025	2.227	-0.057	0.603	0.557	-0.491	-0.725	-0.004
7	C	18	LEU	0	-0.060	-0.047	7.631	0.147	0.147	0.000	0.000	0.000	0.000
8	C	19	VAL	0	0.051	0.031	6.603	0.026	0.026	0.000	0.000	0.000	0.000
9	C	20	VAL	0	0.007	0.005	9.259	0.315	0.315	0.000	0.000	0.000	0.000
10	C	21	SER	0	-0.020	-0.036	12.268	0.076	0.076	0.000	0.000	0.000	0.000
11	C	22	VAL	0	-0.030	0.023	13.563	0.083	0.083	0.000	0.000	0.000	0.000
12	C	23	ALA	0	0.038	0.025	17.350	0.000	0.000	0.000	0.000	0.000	0.000
13	C	24	GLY	0	-0.004	-0.010	20.444	-0.012	-0.012	0.000	0.000	0.000	0.000
14	C	25	THR	0	-0.032	-0.021	23.717	0.012	0.012	0.000	0.000	0.000	0.000
15	C	26	VAL	0	-0.052	-0.021	27.187	-0.002	-0.002	0.000	0.000	0.000	0.000
16	C	27	GLU	-1	-0.883	-0.955	30.014	-0.186	-0.186	0.000	0.000	0.000	0.000
17	C	28	GLY	0	-0.047	-0.023	32.914	0.008	0.008	0.000	0.000	0.000	0.000
18	C	29	THR	0	-0.030	-0.033	32.615	0.006	0.006	0.000	0.000	0.000	0.000
19	C	30	ASN	0	0.003	0.027	31.345	-0.017	-0.017	0.000	0.000	0.000	0.000
20	C	31	GLN	0	-0.006	-0.015	29.014	0.011	0.011	0.000	0.000	0.000	0.000
21	C	32	ASP	-1	-0.822	-0.914	24.249	-0.230	-0.230	0.000	0.000	0.000	0.000
22	C	33	ILE	0	-0.048	-0.004	23.417	0.011	0.011	0.000	0.000	0.000	0.000
23	C	34	SER	0	0.000	-0.021	20.131	-0.027	-0.027	0.000	0.000	0.000	0.000
24	C	35	LEU	0	-0.001	0.008	17.304	0.009	0.009	0.000	0.000	0.000	0.000
25	C	36	LYS	1	0.880	0.954	14.755	0.449	0.449	0.000	0.000	0.000	0.000
26	C	37	PHE	0	-0.011	0.010	7.630	0.131	0.131	0.000	0.000	0.000	0.000
27	C	38	PHE	0	-0.007	-0.009	10.220	0.024	0.024	0.000	0.000	0.000	0.000
28	C	39	GLU	-1	-0.863	-0.946	4.867	-4.493	-4.420	-0.001	-0.001	-0.070	0.000
29	C	40	ILE	0	-0.046	-0.014	8.656	0.259	0.259	0.000	0.000	0.000	0.000
30	C	41	ASP	-1	-0.831	-0.917	7.291	-2.663	-2.663	0.000	0.000	0.000	0.000
31	C	42	LEU	0	-0.089	-0.037	9.343	0.345	0.345	0.000	0.000	0.000	0.000
32	C	43	THR	0	0.020	0.011	10.995	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	44	SER	0	-0.049	-0.024	12.746	0.149	0.149	0.000	0.000	0.000	0.000
34	C	45	ARG	1	0.894	0.938	16.075	0.377	0.377	0.000	0.000	0.000	0.000
35	C	71	PRO	0	0.011	-0.017	17.312	-0.003	-0.003	0.000	0.000	0.000	0.000
36	C	72	HIS	0	0.040	0.052	14.293	0.086	0.086	0.000	0.000	0.000	0.000
37	C	73	LYS	1	0.823	0.905	17.176	0.389	0.389	0.000	0.000	0.000	0.000
38	C	74	LEU	0	0.019	0.018	14.719	-0.018	-0.018	0.000	0.000	0.000	0.000
39	C	75	GLU	-1	-0.772	-0.909	19.053	-0.319	-0.319	0.000	0.000	0.000	0.000
40	C	76	LYS	1	0.897	0.969	21.181	0.291	0.291	0.000	0.000	0.000	0.000
41	C	77	ALA	0	0.020	-0.010	22.100	-0.025	-0.025	0.000	0.000	0.000	0.000
42	C	78	ASP	-1	-0.846	-0.907	19.403	-0.486	-0.486	0.000	0.000	0.000	0.000
43	C	79	LEU	0	-0.008	-0.005	16.228	-0.033	-0.033	0.000	0.000	0.000	0.000
44	C	80	LEU	0	-0.026	-0.018	19.016	-0.010	-0.010	0.000	0.000	0.000	0.000
45	C	81	LYS	1	0.967	0.983	21.636	0.429	0.429	0.000	0.000	0.000	0.000
46	C	82	ALA	0	-0.011	0.006	16.594	0.006	0.006	0.000	0.000	0.000	0.000
47	C	83	ILE	0	-0.004	-0.022	17.753	0.009	0.009	0.000	0.000	0.000	0.000
48	C	84	GLN	0	-0.016	-0.002	19.182	0.031	0.031	0.000	0.000	0.000	0.000
49	C	85	GLU	-1	-0.924	-0.968	19.458	-0.501	-0.501	0.000	0.000	0.000	0.000
50	C	86	GLN	0	-0.013	-0.009	14.785	0.086	0.086	0.000	0.000	0.000	0.000
51	C	87	LEU	0	-0.091	-0.044	19.202	0.029	0.029	0.000	0.000	0.000	0.000
52	C	88	ILE	0	0.004	0.002	22.005	0.033	0.033	0.000	0.000	0.000	0.000
53	C	89	ALA	0	-0.057	-0.031	19.851	0.017	0.017	0.000	0.000	0.000	0.000
54	C	90	ASN	0	-0.111	-0.052	20.064	0.022	0.022	0.000	0.000	0.000	0.000
55	C	91	VAL	0	0.046	0.050	23.915	0.006	0.006	0.000	0.000	0.000	0.000
56	C	92	HIS	0	-0.015	-0.020	26.437	0.002	0.002	0.000	0.000	0.000	0.000
57	C	93	SER	0	0.002	-0.020	29.459	0.008	0.008	0.000	0.000	0.000	0.000
58	C	94	ASN	0	0.085	0.021	31.559	-0.022	-0.022	0.000	0.000	0.000	0.000
59	C	95	ASP	-1	-0.984	-0.952	33.502	-0.137	-0.137	0.000	0.000	0.000	0.000
60	C	96	ASP	-1	-0.877	-0.926	28.515	-0.164	-0.164	0.000	0.000	0.000	0.000
61	C	97	TYR	0	-0.030	-0.022	28.092	-0.029	-0.029	0.000	0.000	0.000	0.000
62	C	98	PHE	0	-0.008	-0.024	26.550	0.014	0.014	0.000	0.000	0.000	0.000
63	C	99	GLU	-1	-0.775	-0.866	27.533	-0.222	-0.222	0.000	0.000	0.000	0.000
64	C	100	VAL	0	-0.002	0.000	23.657	0.004	0.004	0.000	0.000	0.000	0.000
65	C	101	ILE	0	-0.088	-0.038	26.667	0.007	0.007	0.000	0.000	0.000	0.000
66	C	102	ASP	-1	-0.803	-0.933	26.246	-0.293	-0.293	0.000	0.000	0.000	0.000
67	C	103	PHE	0	-0.023	-0.014	19.459	0.008	0.008	0.000	0.000	0.000	0.000
68	C	104	ALA	0	0.058	0.054	24.239	0.029	0.029	0.000	0.000	0.000	0.000
69	C	105	SER	0	-0.072	-0.029	24.827	-0.017	-0.017	0.000	0.000	0.000	0.000
70	C	106	ASP	-1	-0.930	-0.957	22.697	-0.252	-0.252	0.000	0.000	0.000	0.000
71	C	107	ALA	0	-0.026	-0.019	20.335	-0.014	-0.014	0.000	0.000	0.000	0.000
72	C	108	THR	0	-0.026	-0.013	18.485	0.037	0.037	0.000	0.000	0.000	0.000
73	C	109	ILE	0	0.016	0.012	14.746	-0.044	-0.044	0.000	0.000	0.000	0.000
74	C	110	THR	0	-0.039	-0.028	14.660	0.079	0.079	0.000	0.000	0.000	0.000
75	C	111	ASP	-1	-0.773	-0.821	13.029	-0.428	-0.428	0.000	0.000	0.000	0.000
76	C	112	ARG	1	1.022	0.987	9.977	-0.109	-0.109	0.000	0.000	0.000	0.000
77	C	113	ASN	0	-0.112	-0.060	13.142	0.134	0.134	0.000	0.000	0.000	0.000
78	C	114	GLY	0	0.019	0.020	16.263	0.034	0.034	0.000	0.000	0.000	0.000
79	C	115	LYS	1	0.912	0.971	17.994	0.250	0.250	0.000	0.000	0.000	0.000
80	C	116	VAL	0	0.050	0.013	18.109	-0.052	-0.052	0.000	0.000	0.000	0.000
81	C	117	TYR	0	-0.153	-0.114	16.816	0.007	0.007	0.000	0.000	0.000	0.000
82	C	118	PHE	0	-0.032	-0.023	20.356	-0.011	-0.011	0.000	0.000	0.000	0.000
83	C	119	ALA	0	0.014	0.026	23.307	-0.014	-0.014	0.000	0.000	0.000	0.000
84	C	120	ASP	-1	-0.798	-0.904	24.363	-0.285	-0.285	0.000	0.000	0.000	0.000
85	C	121	LYS	1	0.839	0.899	27.644	0.203	0.203	0.000	0.000	0.000	0.000
86	C	122	ASP	-1	-0.880	-0.925	27.326	-0.250	-0.250	0.000	0.000	0.000	0.000
87	C	123	GLY	0	-0.048	-0.011	26.429	-0.011	-0.011	0.000	0.000	0.000	0.000
88	C	124	SER	0	-0.041	-0.021	23.056	-0.032	-0.032	0.000	0.000	0.000	0.000
89	C	125	VAL	0	0.000	-0.007	18.805	0.023	0.023	0.000	0.000	0.000	0.000
90	C	126	THR	0	-0.003	-0.006	19.571	-0.028	-0.028	0.000	0.000	0.000	0.000
91	C	127	LEU	0	0.008	0.018	13.781	0.046	0.046	0.000	0.000	0.000	0.000
92	C	128	PRO	0	0.000	0.006	15.990	-0.007	-0.007	0.000	0.000	0.000	0.000
93	C	129	THR	0	0.053	-0.005	12.430	-0.058	-0.058	0.000	0.000	0.000	0.000
94	C	130	GLN	0	-0.019	0.005	12.638	-0.098	-0.098	0.000	0.000	0.000	0.000
95	C	131	PRO	0	-0.070	-0.049	12.862	-0.006	-0.006	0.000	0.000	0.000	0.000
96	C	132	VAL	0	0.013	0.004	7.246	0.066	0.066	0.000	0.000	0.000	0.000
97	C	133	GLN	0	-0.019	-0.009	7.602	0.360	0.360	0.000	0.000	0.000	0.000
98	C	134	GLU	-1	-0.933	-0.958	4.796	-3.726	-3.635	-0.001	-0.003	-0.087	0.000
99	C	135	PHE	0	-0.035	-0.020	7.851	0.378	0.378	0.000	0.000	0.000	0.000
100	C	136	LEU	0	0.031	0.012	9.679	-0.249	-0.249	0.000	0.000	0.000	0.000
101	C	137	LEU	0	-0.041	-0.020	11.719	0.159	0.159	0.000	0.000	0.000	0.000
102	C	138	SER	0	0.007	0.006	14.263	-0.027	-0.027	0.000	0.000	0.000	0.000
103	C	139	GLY	0	0.084	0.039	16.483	0.028	0.028	0.000	0.000	0.000	0.000
104	C	140	HIS	1	0.812	0.858	19.988	0.255	0.255	0.000	0.000	0.000	0.000
105	C	141	VAL	0	-0.006	-0.003	20.772	-0.009	-0.009	0.000	0.000	0.000	0.000
106	C	142	ARG	1	0.935	0.988	23.592	0.236	0.236	0.000	0.000	0.000	0.000
107	C	143	VAL	0	0.070	0.030	25.226	-0.012	-0.012	0.000	0.000	0.000	0.000
108	C	144	ARG	1	0.793	0.883	28.209	0.217	0.217	0.000	0.000	0.000	0.000
109	C	145	PRO	0	0.025	0.012	30.851	-0.009	-0.009	0.000	0.000	0.000	0.000
110	C	146	TYR	0	0.007	-0.001	31.492	0.005	0.005	0.000	0.000	0.000	0.000
111	C	147	LYS	1	0.932	0.979	33.111	0.153	0.153	0.000	0.000	0.000	0.000
112	C	148	GLU	-1	-0.858	-0.923	36.450	-0.153	-0.153	0.000	0.000	0.000	0.000
113	C	149	LYS	1	0.813	0.901	36.133	0.172	0.172	0.000	0.000	0.000	0.000
114	C	150	PRO	0	-0.017	-0.020	40.490	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	151	ILE	0	0.004	0.058	40.546	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	152	GLN	0	-0.046	-0.006	44.017	0.006	0.006	0.000	0.000	0.000	0.000
117	C	153	ASN	0	-0.084	-0.052	44.892	0.003	0.003	0.000	0.000	0.000	0.000
118	C	154	GLN	0	0.030	0.014	45.374	-0.008	-0.008	0.000	0.000	0.000	0.000
119	C	155	ALA	0	0.035	0.035	44.015	0.001	0.001	0.000	0.000	0.000	0.000
120	C	156	LYN	0	-0.079	-0.026	46.147	0.004	0.004	0.000	0.000	0.000	0.000
121	C	157	SER	0	-0.107	-0.042	48.128	0.003	0.003	0.000	0.000	0.000	0.000
122	C	158	VAL	0	-0.016	-0.013	42.346	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	159	ASP	-1	-0.852	-0.938	44.418	-0.104	-0.104	0.000	0.000	0.000	0.000
124	C	160	VAL	0	-0.049	-0.001	42.431	-0.005	-0.005	0.000	0.000	0.000	0.000
125	C	161	GLU	-1	-0.848	-0.944	39.324	-0.117	-0.117	0.000	0.000	0.000	0.000
126	C	162	TYR	0	-0.104	-0.084	40.023	0.002	0.002	0.000	0.000	0.000	0.000
127	C	163	THR	0	-0.001	0.010	35.358	0.004	0.004	0.000	0.000	0.000	0.000
128	C	164	VAL	0	-0.016	0.017	36.828	-0.005	-0.005	0.000	0.000	0.000	0.000
129	C	165	GLN	0	-0.010	-0.014	31.069	0.008	0.008	0.000	0.000	0.000	0.000
130	C	166	PHE	0	-0.016	-0.022	36.015	0.004	0.004	0.000	0.000	0.000	0.000
131	C	167	THR	0	0.036	0.031	33.122	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	168	PRO	0	0.046	0.025	35.654	0.002	0.002	0.000	0.000	0.000	0.000
133	C	169	LEU	0	-0.018	0.000	37.138	0.001	0.001	0.000	0.000	0.000	0.000
134	C	170	ASN	0	-0.035	-0.023	38.482	0.002	0.002	0.000	0.000	0.000	0.000
135	C	171	PRO	0	-0.069	-0.038	38.596	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	172	ASP	-1	-0.809	-0.901	38.834	-0.034	-0.034	0.000	0.000	0.000	0.000
137	C	173	ASP	-1	-0.986	-0.976	38.388	-0.035	-0.035	0.000	0.000	0.000	0.000
138	C	174	ASP	-1	-0.950	-0.967	38.071	-0.057	-0.057	0.000	0.000	0.000	0.000
139	C	182	THR	0	-0.056	-0.052	37.143	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	183	LYS	1	0.789	0.910	39.348	0.088	0.088	0.000	0.000	0.000	0.000
141	C	184	LEU	0	0.076	0.049	41.652	-0.004	-0.004	0.000	0.000	0.000	0.000
142	C	185	LEU	0	-0.079	-0.052	44.257	0.007	0.007	0.000	0.000	0.000	0.000
143	C	186	LYS	1	0.876	0.931	47.313	0.076	0.076	0.000	0.000	0.000	0.000
144	C	187	THR	0	0.029	0.044	47.483	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	188	LEU	0	-0.051	-0.017	47.759	0.004	0.004	0.000	0.000	0.000	0.000
146	C	189	ALA	0	0.030	0.008	48.276	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	190	ILE	0	0.004	-0.005	46.389	-0.004	-0.004	0.000	0.000	0.000	0.000
148	C	191	GLY	0	0.011	0.004	47.121	-0.002	-0.002	0.000	0.000	0.000	0.000
149	C	192	ASP	-1	-0.836	-0.901	49.374	-0.082	-0.082	0.000	0.000	0.000	0.000
150	C	193	THR	0	-0.009	0.012	47.861	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	194	ILE	0	-0.035	-0.011	45.094	0.003	0.003	0.000	0.000	0.000	0.000
152	C	195	THR	0	0.000	0.005	46.901	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	196	SER	0	0.067	0.036	44.566	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	197	GLN	0	-0.027	-0.033	45.866	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	198	GLU	-1	-0.804	-0.906	48.507	-0.071	-0.071	0.000	0.000	0.000	0.000
156	C	199	LEU	0	-0.022	0.001	42.187	0.000	0.000	0.000	0.000	0.000	0.000
157	C	200	LEU	0	0.032	0.029	44.948	0.000	0.000	0.000	0.000	0.000	0.000
158	C	201	ALA	0	-0.024	-0.014	46.091	0.003	0.003	0.000	0.000	0.000	0.000
159	C	202	GLN	0	-0.012	-0.015	45.117	0.001	0.001	0.000	0.000	0.000	0.000
160	C	203	ALA	0	0.042	0.034	43.366	0.000	0.000	0.000	0.000	0.000	0.000
161	C	204	GLN	0	0.108	0.027	44.571	0.000	0.000	0.000	0.000	0.000	0.000
162	C	205	SER	0	-0.149	-0.062	47.358	0.002	0.002	0.000	0.000	0.000	0.000
163	C	206	ILE	0	-0.016	-0.026	42.797	0.002	0.002	0.000	0.000	0.000	0.000
164	C	207	LEU	0	-0.008	0.028	43.461	0.000	0.000	0.000	0.000	0.000	0.000
165	C	208	ASN	0	-0.017	-0.031	45.343	0.004	0.004	0.000	0.000	0.000	0.000
166	C	209	LYS	1	0.879	0.949	46.892	0.062	0.062	0.000	0.000	0.000	0.000
167	C	210	THR	0	-0.066	-0.024	42.188	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	211	HIS	0	0.072	0.039	40.655	0.006	0.006	0.000	0.000	0.000	0.000
169	C	212	PRO	0	0.010	0.005	45.843	0.000	0.000	0.000	0.000	0.000	0.000
170	C	213	GLY	0	-0.087	-0.043	48.269	0.002	0.002	0.000	0.000	0.000	0.000
171	C	214	TYR	0	0.029	0.009	42.839	0.003	0.003	0.000	0.000	0.000	0.000
172	C	215	THR	0	-0.102	-0.066	45.966	0.001	0.001	0.000	0.000	0.000	0.000
173	C	216	ILE	0	0.000	0.014	42.619	0.000	0.000	0.000	0.000	0.000	0.000
174	C	217	TYR	0	-0.073	-0.039	41.688	0.004	0.004	0.000	0.000	0.000	0.000
175	C	218	GLU	-1	-0.878	-0.949	39.101	-0.055	-0.055	0.000	0.000	0.000	0.000
176	C	219	ARG	1	0.890	0.953	38.670	0.084	0.084	0.000	0.000	0.000	0.000
177	C	220	ASP	-1	-0.872	-0.926	33.227	-0.101	-0.101	0.000	0.000	0.000	0.000
178	C	221	SER	0	-0.035	-0.022	32.782	-0.007	-0.007	0.000	0.000	0.000	0.000
179	C	222	SER	0	0.003	-0.031	34.829	0.006	0.006	0.000	0.000	0.000	0.000
180	C	223	ILE	0	-0.066	-0.011	30.471	-0.003	-0.003	0.000	0.000	0.000	0.000
181	C	224	VAL	0	0.027	0.004	34.763	0.004	0.004	0.000	0.000	0.000	0.000
182	C	225	THR	0	-0.035	-0.016	32.232	-0.012	-0.012	0.000	0.000	0.000	0.000
183	C	226	HIS	0	-0.029	-0.006	34.573	0.003	0.003	0.000	0.000	0.000	0.000
184	C	227	ASP	-1	-0.692	-0.853	35.788	-0.157	-0.157	0.000	0.000	0.000	0.000
185	C	228	ASN	0	-0.073	-0.048	31.018	-0.004	-0.004	0.000	0.000	0.000	0.000
186	C	229	ASP	-1	-0.930	-0.950	30.728	-0.217	-0.217	0.000	0.000	0.000	0.000
187	C	230	ILE	0	-0.027	-0.016	26.415	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	231	PHE	0	-0.054	-0.023	29.021	-0.006	-0.006	0.000	0.000	0.000	0.000
189	C	232	ARG	1	0.930	0.981	27.871	0.235	0.235	0.000	0.000	0.000	0.000
190	C	233	THR	0	0.041	-0.006	32.641	0.001	0.001	0.000	0.000	0.000	0.000
191	C	234	ILE	0	-0.055	-0.020	30.674	0.005	0.005	0.000	0.000	0.000	0.000
192	C	235	LEU	0	-0.040	-0.027	34.836	0.006	0.006	0.000	0.000	0.000	0.000
193	C	236	PRO	0	-0.078	-0.042	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	237	MET	0	0.036	0.030	34.495	0.003	0.003	0.000	0.000	0.000	0.000
195	C	238	ASP	-1	-0.883	-0.930	38.029	-0.070	-0.070	0.000	0.000	0.000	0.000
196	C	239	GLN	0	-0.042	-0.052	40.812	0.001	0.001	0.000	0.000	0.000	0.000
197	C	240	GLU	-1	-0.842	-0.901	43.399	-0.070	-0.070	0.000	0.000	0.000	0.000
198	C	241	PHE	0	-0.043	-0.032	41.336	-0.002	-0.002	0.000	0.000	0.000	0.000
199	C	242	THR	0	-0.005	-0.030	45.738	0.003	0.003	0.000	0.000	0.000	0.000
200	C	243	TYR	0	-0.064	-0.040	40.820	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	244	HIS	0	-0.027	-0.047	44.428	0.004	0.004	0.000	0.000	0.000	0.000
202	C	245	VAL	0	-0.007	0.013	43.782	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	246	LYS	1	0.976	0.960	37.399	0.144	0.144	0.000	0.000	0.000	0.000
204	C	247	ASN	0	0.011	-0.011	42.202	0.006	0.006	0.000	0.000	0.000	0.000
205	C	248	ARG	1	0.785	0.878	40.017	0.126	0.126	0.000	0.000	0.000	0.000
206	C	249	GLU	-1	-0.748	-0.905	41.082	-0.130	-0.130	0.000	0.000	0.000	0.000
207	C	250	GLN	0	-0.102	-0.056	42.159	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	251	ALA	0	0.021	0.036	40.630	-0.002	-0.002	0.000	0.000	0.000	0.000
209	C	263	GLU	-1	-0.996	-1.009	42.397	-0.139	-0.139	0.000	0.000	0.000	0.000
210	C	264	ILE	0	-0.071	-0.034	41.938	0.007	0.007	0.000	0.000	0.000	0.000
211	C	265	ASN	0	0.071	-0.016	44.971	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	266	ASN	0	-0.031	-0.010	41.097	0.000	0.000	0.000	0.000	0.000	0.000
213	C	267	THR	0	-0.010	-0.006	39.136	0.003	0.003	0.000	0.000	0.000	0.000
214	C	268	ASP	-1	-0.681	-0.808	38.962	-0.137	-0.137	0.000	0.000	0.000	0.000
215	C	269	LEU	0	0.022	0.018	34.168	0.004	0.004	0.000	0.000	0.000	0.000
216	C	270	ILE	0	-0.019	-0.001	36.953	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	271	SER	0	-0.042	-0.021	33.512	0.001	0.001	0.000	0.000	0.000	0.000
218	C	272	GLU	-1	-0.727	-0.847	35.561	-0.097	-0.097	0.000	0.000	0.000	0.000
219	C	273	LYS	1	0.924	0.962	29.763	0.143	0.143	0.000	0.000	0.000	0.000
220	C	274	TYR	0	-0.024	-0.028	35.995	0.003	0.003	0.000	0.000	0.000	0.000
221	C	275	TYR	0	0.049	0.031	33.795	0.001	0.001	0.000	0.000	0.000	0.000
222	C	276	VAL	0	-0.013	-0.010	39.067	0.002	0.002	0.000	0.000	0.000	0.000
223	C	277	LEU	0	-0.021	-0.009	41.553	0.002	0.002	0.000	0.000	0.000	0.000
224	C	278	LYS	1	0.879	0.932	44.228	0.029	0.029	0.000	0.000	0.000	0.000
225	C	279	LYS	1	0.919	0.961	46.248	0.034	0.034	0.000	0.000	0.000	0.000
226	C	280	GLY	0	-0.011	0.009	49.463	0.002	0.002	0.000	0.000	0.000	0.000
227	C	281	GLU	-1	-0.899	-0.959	46.289	-0.021	-0.021	0.000	0.000	0.000	0.000
228	C	282	LYS	1	0.885	0.933	46.201	0.015	0.015	0.000	0.000	0.000	0.000
229	C	283	PRO	0	0.092	0.057	41.372	-0.001	-0.001	0.000	0.000	0.000	0.000
230	C	284	TYR	0	0.042	0.004	37.268	0.002	0.002	0.000	0.000	0.000	0.000
231	C	285	ASP	-1	-0.919	-0.966	38.350	0.008	0.008	0.000	0.000	0.000	0.000
232	C	286	PRO	0	-0.031	-0.007	39.962	0.001	0.001	0.000	0.000	0.000	0.000
233	C	287	PHE	0	0.012	-0.014	40.998	0.000	0.000	0.000	0.000	0.000	0.000
234	C	288	ASP	-1	-0.766	-0.819	42.821	0.005	0.005	0.000	0.000	0.000	0.000
235	C	289	ARG	1	0.908	0.938	41.783	-0.019	-0.019	0.000	0.000	0.000	0.000
236	C	290	SER	0	-0.106	-0.096	44.896	0.003	0.003	0.000	0.000	0.000	0.000
237	C	291	HIS	0	-0.049	-0.019	41.295	0.001	0.001	0.000	0.000	0.000	0.000
238	C	292	LEU	0	-0.092	-0.027	40.620	0.003	0.003	0.000	0.000	0.000	0.000
239	C	293	LYS	1	0.912	0.967	43.734	-0.026	-0.026	0.000	0.000	0.000	0.000
240	C	294	LEU	0	-0.010	-0.004	44.240	0.003	0.003	0.000	0.000	0.000	0.000
241	C	295	PHE	0	0.009	0.007	43.582	0.000	0.000	0.000	0.000	0.000	0.000
242	C	296	THR	0	0.010	-0.001	45.104	0.002	0.002	0.000	0.000	0.000	0.000
243	C	297	ILE	0	-0.007	0.011	40.942	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	298	LYS	1	0.923	0.959	44.752	-0.057	-0.057	0.000	0.000	0.000	0.000
245	C	299	TYR	0	0.050	0.031	39.762	0.000	0.000	0.000	0.000	0.000	0.000
246	C	300	VAL	0	-0.025	0.001	44.559	0.000	0.000	0.000	0.000	0.000	0.000
247	C	301	ASP	-1	-0.742	-0.873	46.593	0.093	0.093	0.000	0.000	0.000	0.000
248	C	302	VAL	0	-0.067	-0.041	46.906	-0.005	-0.005	0.000	0.000	0.000	0.000
249	C	303	ASN	0	-0.088	-0.039	48.529	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	304	THR	0	0.030	-0.005	49.884	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	305	ASN	0	-0.084	-0.036	51.333	-0.003	-0.003	0.000	0.000	0.000	0.000
252	C	306	GLU	-1	-0.905	-0.944	48.850	0.083	0.083	0.000	0.000	0.000	0.000
253	C	307	LEU	0	-0.039	-0.029	47.327	0.002	0.002	0.000	0.000	0.000	0.000
254	C	308	LEU	0	0.001	0.007	43.616	0.001	0.001	0.000	0.000	0.000	0.000
255	C	309	LYS	1	0.843	0.936	38.515	-0.096	-0.096	0.000	0.000	0.000	0.000
256	C	310	SER	0	0.012	-0.034	43.403	-0.004	-0.004	0.000	0.000	0.000	0.000
257	C	311	GLU	-1	-0.907	-0.949	38.350	0.091	0.091	0.000	0.000	0.000	0.000
258	C	312	GLN	0	-0.005	-0.002	43.068	-0.004	-0.004	0.000	0.000	0.000	0.000
259	C	313	LEU	0	0.004	0.010	37.416	0.001	0.001	0.000	0.000	0.000	0.000
260	C	314	LEU	0	0.033	0.027	40.647	-0.003	-0.003	0.000	0.000	0.000	0.000
261	C	315	THR	0	0.000	-0.001	39.348	0.002	0.002	0.000	0.000	0.000	0.000
262	C	316	ALA	0	0.110	0.043	38.547	-0.003	-0.003	0.000	0.000	0.000	0.000
263	C	317	SER	0	-0.016	-0.028	40.031	-0.003	-0.003	0.000	0.000	0.000	0.000
264	C	318	GLU	-1	-0.839	-0.913	41.283	0.038	0.038	0.000	0.000	0.000	0.000
265	C	319	ARG	1	0.932	0.955	39.728	-0.020	-0.020	0.000	0.000	0.000	0.000
266	C	320	ASN	0	0.001	0.013	37.148	0.002	0.002	0.000	0.000	0.000	0.000
267	C	321	LEU	0	-0.030	0.002	38.619	0.007	0.007	0.000	0.000	0.000	0.000
268	C	322	ASP	-1	-0.877	-0.940	37.329	0.079	0.079	0.000	0.000	0.000	0.000
269	C	323	PHE	0	-0.034	-0.060	36.868	0.002	0.002	0.000	0.000	0.000	0.000
270	C	324	ARG	1	0.804	0.915	30.598	-0.114	-0.114	0.000	0.000	0.000	0.000
271	C	325	ASP	-1	-0.856	-0.958	28.691	0.198	0.198	0.000	0.000	0.000	0.000
272	C	326	LEU	0	-0.080	-0.046	29.098	-0.003	-0.003	0.000	0.000	0.000	0.000
273	C	327	TYR	0	-0.038	-0.008	24.085	0.026	0.026	0.000	0.000	0.000	0.000
274	C	328	ASP	-1	-0.812	-0.893	24.274	0.172	0.172	0.000	0.000	0.000	0.000
275	C	329	PRO	0	-0.041	-0.025	22.215	-0.018	-0.018	0.000	0.000	0.000	0.000
276	C	330	ARG	1	0.896	0.935	25.357	-0.152	-0.152	0.000	0.000	0.000	0.000
277	C	331	ASP	-1	-0.795	-0.879	28.194	0.110	0.110	0.000	0.000	0.000	0.000
278	C	332	LYS	1	0.932	0.953	24.665	-0.108	-0.108	0.000	0.000	0.000	0.000
279	C	333	ALA	0	-0.034	-0.015	30.438	-0.003	-0.003	0.000	0.000	0.000	0.000
280	C	334	LYS	1	0.921	0.987	32.145	-0.097	-0.097	0.000	0.000	0.000	0.000
281	C	335	LEU	0	-0.030	-0.020	35.510	0.004	0.004	0.000	0.000	0.000	0.000
282	C	336	LEU	0	-0.023	0.000	38.187	0.003	0.003	0.000	0.000	0.000	0.000
283	C	337	TYR	0	-0.004	0.010	34.348	0.008	0.008	0.000	0.000	0.000	0.000
284	C	338	ASN	0	-0.001	-0.042	33.566	0.005	0.005	0.000	0.000	0.000	0.000
285	C	339	ASN	0	0.102	0.064	31.621	-0.005	-0.005	0.000	0.000	0.000	0.000
286	C	340	LEU	0	-0.028	-0.003	35.421	-0.003	-0.003	0.000	0.000	0.000	0.000
287	C	341	ASP	-1	-0.745	-0.903	32.883	0.177	0.177	0.000	0.000	0.000	0.000
288	C	342	ALA	0	-0.084	-0.035	32.012	0.002	0.002	0.000	0.000	0.000	0.000
289	C	343	PHE	0	-0.034	-0.035	33.050	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	344	GLY	0	0.005	-0.007	35.688	-0.007	-0.007	0.000	0.000	0.000	0.000
291	C	345	ILE	0	-0.049	-0.020	37.251	-0.002	-0.002	0.000	0.000	0.000	0.000
292	C	346	MET	0	0.018	0.035	34.819	0.005	0.005	0.000	0.000	0.000	0.000
293	C	347	ASP	-1	-0.983	-0.987	37.217	0.147	0.147	0.000	0.000	0.000	0.000
294	C	348	TYR	0	-0.024	-0.014	38.591	-0.007	-0.007	0.000	0.000	0.000	0.000
295	C	349	THR	0	0.027	-0.001	37.281	0.008	0.008	0.000	0.000	0.000	0.000
296	C	350	LEU	0	-0.040	-0.007	37.850	-0.007	-0.007	0.000	0.000	0.000	0.000
297	C	351	THR	0	-0.017	-0.013	40.968	0.001	0.001	0.000	0.000	0.000	0.000
298	C	352	GLY	0	-0.021	-0.011	43.335	-0.001	-0.001	0.000	0.000	0.000	0.000
299	C	353	LYS	1	0.912	0.952	44.153	-0.081	-0.081	0.000	0.000	0.000	0.000
300	C	354	VAL	0	0.025	0.000	44.201	0.003	0.003	0.000	0.000	0.000	0.000
301	C	355	GLU	-1	-0.914	-0.934	47.528	0.050	0.050	0.000	0.000	0.000	0.000
302	C	356	ASP	-1	-0.827	-0.928	48.971	0.046	0.046	0.000	0.000	0.000	0.000
303	C	357	ASN	0	-0.020	-0.032	50.616	-0.002	-0.002	0.000	0.000	0.000	0.000
304	C	358	HIS	1	0.829	0.927	51.250	-0.043	-0.043	0.000	0.000	0.000	0.000
305	C	359	ASP	-1	-0.859	-0.882	53.456	0.028	0.028	0.000	0.000	0.000	0.000
306	C	360	ASP	-1	-0.903	-0.973	51.684	0.028	0.028	0.000	0.000	0.000	0.000
307	C	361	THR	0	-0.120	-0.062	52.208	0.000	0.000	0.000	0.000	0.000	0.000
308	C	362	ASN	0	-0.023	-0.015	52.408	0.002	0.002	0.000	0.000	0.000	0.000
309	C	363	ARG	1	0.964	0.977	48.134	-0.038	-0.038	0.000	0.000	0.000	0.000
310	C	364	ILE	0	-0.030	-0.015	48.350	0.004	0.004	0.000	0.000	0.000	0.000
311	C	365	ILE	0	-0.032	-0.018	45.388	0.000	0.000	0.000	0.000	0.000	0.000
312	C	366	THR	0	-0.017	-0.007	47.144	0.003	0.003	0.000	0.000	0.000	0.000
313	C	367	VAL	0	-0.010	-0.011	41.719	0.000	0.000	0.000	0.000	0.000	0.000
314	C	368	TYR	0	-0.035	-0.002	45.163	0.003	0.003	0.000	0.000	0.000	0.000
315	C	369	MET	0	-0.059	-0.009	40.839	0.005	0.005	0.000	0.000	0.000	0.000
316	C	370	GLY	0	0.061	0.021	42.955	-0.005	-0.005	0.000	0.000	0.000	0.000
317	C	371	LYS	1	0.980	0.988	42.004	-0.117	-0.117	0.000	0.000	0.000	0.000
318	C	372	ARG	1	0.903	0.976	37.939	-0.159	-0.159	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:12:SER)