FMO DATABASE

FMODB ID: 5J15Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4016956.110856
FMO2-HF: Nuclear repulsion	3890557.923341
FMO2-HF: Total energy	-126398.187515
FMO2-MP2: Total energy	-126773.931632

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.
-9.939	-7.95	0.01	-0.646	-1.354	0

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 : 0.018 / q_NPA : -0.008

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	-0.075	-0.026	3.792	-1.251	0.193	0.002	-0.513	-0.933	0.001
4	C	15	ASN	0	-0.047	-0.067	5.388	1.097	1.097	0.000	0.000	0.000	0.000
5	C	16	SER	0	-0.012	0.009	5.880	-0.785	-0.785	0.000	0.000	0.000	0.000
6	C	17	GLN	0	-0.018	-0.012	3.822	0.322	0.746	0.009	-0.125	-0.309	-0.001
7	C	18	LEU	0	-0.050	-0.046	7.715	0.039	0.039	0.000	0.000	0.000	0.000
8	C	19	VAL	0	0.046	0.028	6.781	0.079	0.079	0.000	0.000	0.000	0.000
9	C	20	VAL	0	0.010	0.004	9.543	0.287	0.287	0.000	0.000	0.000	0.000
10	C	21	SER	0	0.003	0.009	11.933	0.086	0.086	0.000	0.000	0.000	0.000
11	C	22	VAL	0	-0.041	-0.019	13.694	0.069	0.069	0.000	0.000	0.000	0.000
12	C	23	ALA	0	0.025	0.024	17.484	0.010	0.010	0.000	0.000	0.000	0.000
13	C	24	GLY	0	0.015	0.000	20.524	-0.013	-0.013	0.000	0.000	0.000	0.000
14	C	25	THR	0	-0.028	-0.026	23.812	0.009	0.009	0.000	0.000	0.000	0.000
15	C	26	VAL	0	-0.042	-0.014	27.287	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	27	GLU	-1	-0.878	-0.958	30.104	-0.202	-0.202	0.000	0.000	0.000	0.000
17	C	28	GLY	0	-0.037	-0.015	33.038	0.010	0.010	0.000	0.000	0.000	0.000
18	C	29	THR	0	0.004	-0.018	32.958	0.004	0.004	0.000	0.000	0.000	0.000
19	C	30	ASN	0	-0.019	0.016	31.441	-0.017	-0.017	0.000	0.000	0.000	0.000
20	C	31	GLN	0	-0.022	-0.019	29.514	0.008	0.008	0.000	0.000	0.000	0.000
21	C	32	ASP	-1	-0.797	-0.890	24.321	-0.265	-0.265	0.000	0.000	0.000	0.000
22	C	33	ILE	0	-0.057	-0.008	23.688	0.013	0.013	0.000	0.000	0.000	0.000
23	C	34	SER	0	-0.001	-0.015	19.914	-0.025	-0.025	0.000	0.000	0.000	0.000
24	C	35	LEU	0	-0.003	0.002	17.407	0.018	0.018	0.000	0.000	0.000	0.000
25	C	36	LYS	1	0.858	0.941	14.587	0.383	0.383	0.000	0.000	0.000	0.000
26	C	37	PHE	0	-0.013	-0.002	7.339	0.090	0.090	0.000	0.000	0.000	0.000
27	C	38	PHE	0	0.012	-0.001	10.300	0.075	0.075	0.000	0.000	0.000	0.000
28	C	39	GLU	-1	-0.885	-0.944	5.209	-3.306	-3.306	0.000	0.000	0.000	0.000
29	C	40	ILE	0	-0.047	-0.017	8.854	0.295	0.295	0.000	0.000	0.000	0.000
30	C	41	ASP	-1	-0.794	-0.868	8.670	-2.186	-2.186	0.000	0.000	0.000	0.000
31	C	42	LEU	0	-0.024	-0.005	9.571	0.355	0.355	0.000	0.000	0.000	0.000
32	C	43	THR	0	-0.011	-0.021	10.972	0.062	0.062	0.000	0.000	0.000	0.000
33	C	44	SER	0	-0.061	-0.028	13.046	0.156	0.156	0.000	0.000	0.000	0.000
34	C	45	ARG	1	0.885	0.933	16.288	0.406	0.406	0.000	0.000	0.000	0.000
35	C	71	PRO	0	-0.001	-0.028	17.232	-0.018	-0.018	0.000	0.000	0.000	0.000
36	C	72	HIS	0	0.029	0.056	14.472	0.084	0.084	0.000	0.000	0.000	0.000
37	C	73	LYS	1	0.729	0.841	17.280	0.377	0.377	0.000	0.000	0.000	0.000
38	C	74	LEU	0	0.021	0.022	14.770	-0.011	-0.011	0.000	0.000	0.000	0.000
39	C	75	GLU	-1	-0.708	-0.859	19.191	-0.354	-0.354	0.000	0.000	0.000	0.000
40	C	76	LYS	1	0.852	0.913	21.342	0.308	0.308	0.000	0.000	0.000	0.000
41	C	77	ALA	0	0.021	-0.007	22.249	-0.024	-0.024	0.000	0.000	0.000	0.000
42	C	78	ASP	-1	-0.823	-0.893	19.577	-0.473	-0.473	0.000	0.000	0.000	0.000
43	C	79	LEU	0	-0.001	0.006	16.289	-0.027	-0.027	0.000	0.000	0.000	0.000
44	C	80	LEU	0	-0.040	-0.026	19.194	-0.004	-0.004	0.000	0.000	0.000	0.000
45	C	81	LYS	1	0.886	0.948	20.881	0.468	0.468	0.000	0.000	0.000	0.000
46	C	82	ALA	0	-0.007	0.003	16.649	0.011	0.011	0.000	0.000	0.000	0.000
47	C	83	ILE	0	-0.010	-0.023	17.944	0.018	0.018	0.000	0.000	0.000	0.000
48	C	84	GLN	0	-0.007	-0.001	19.373	0.037	0.037	0.000	0.000	0.000	0.000
49	C	85	GLU	-1	-0.879	-0.952	19.474	-0.449	-0.449	0.000	0.000	0.000	0.000
50	C	86	GLN	0	0.027	0.016	14.552	0.107	0.107	0.000	0.000	0.000	0.000
51	C	87	LEU	0	-0.091	-0.045	19.210	0.033	0.033	0.000	0.000	0.000	0.000
52	C	88	ILE	0	-0.014	-0.006	22.073	0.032	0.032	0.000	0.000	0.000	0.000
53	C	89	ALA	0	-0.037	-0.023	19.752	0.021	0.021	0.000	0.000	0.000	0.000
54	C	90	ASN	0	-0.103	-0.049	20.432	0.014	0.014	0.000	0.000	0.000	0.000
55	C	91	VAL	0	0.026	0.038	23.908	0.006	0.006	0.000	0.000	0.000	0.000
56	C	92	HIS	0	-0.012	-0.015	26.798	0.004	0.004	0.000	0.000	0.000	0.000
57	C	93	SER	0	0.021	-0.013	29.482	0.009	0.009	0.000	0.000	0.000	0.000
58	C	94	ASN	0	0.041	0.008	31.535	-0.018	-0.018	0.000	0.000	0.000	0.000
59	C	95	ASP	-1	-0.958	-0.952	33.520	-0.121	-0.121	0.000	0.000	0.000	0.000
60	C	96	ASP	-1	-0.898	-0.931	28.441	-0.143	-0.143	0.000	0.000	0.000	0.000
61	C	97	TYR	0	-0.049	-0.047	28.194	-0.027	-0.027	0.000	0.000	0.000	0.000
62	C	98	PHE	0	-0.010	-0.025	26.629	0.009	0.009	0.000	0.000	0.000	0.000
63	C	99	GLU	-1	-0.684	-0.807	27.647	-0.204	-0.204	0.000	0.000	0.000	0.000
64	C	100	VAL	0	0.004	0.002	23.676	0.002	0.002	0.000	0.000	0.000	0.000
65	C	101	ILE	0	-0.077	-0.046	26.851	0.007	0.007	0.000	0.000	0.000	0.000
66	C	102	ASP	-1	-0.753	-0.885	26.518	-0.324	-0.324	0.000	0.000	0.000	0.000
67	C	103	PHE	0	-0.040	-0.018	19.586	0.008	0.008	0.000	0.000	0.000	0.000
68	C	104	ALA	0	0.060	0.045	24.473	0.032	0.032	0.000	0.000	0.000	0.000
69	C	105	SER	0	-0.070	-0.026	25.084	-0.019	-0.019	0.000	0.000	0.000	0.000
70	C	106	ASP	-1	-0.915	-0.958	23.066	-0.327	-0.327	0.000	0.000	0.000	0.000
71	C	107	ALA	0	0.003	0.004	20.587	-0.022	-0.022	0.000	0.000	0.000	0.000
72	C	108	THR	0	-0.031	-0.021	18.794	0.038	0.038	0.000	0.000	0.000	0.000
73	C	109	ILE	0	0.012	0.009	14.920	-0.059	-0.059	0.000	0.000	0.000	0.000
74	C	110	THR	0	-0.034	-0.027	14.985	0.086	0.086	0.000	0.000	0.000	0.000
75	C	111	ASP	-1	-0.790	-0.850	13.207	-0.684	-0.684	0.000	0.000	0.000	0.000
76	C	112	ARG	1	1.000	0.987	9.647	0.467	0.467	0.000	0.000	0.000	0.000
77	C	113	ASN	0	-0.099	-0.060	13.415	0.148	0.148	0.000	0.000	0.000	0.000
78	C	114	GLY	0	0.021	0.023	16.532	0.059	0.059	0.000	0.000	0.000	0.000
79	C	115	LYS	1	0.870	0.954	18.348	0.432	0.432	0.000	0.000	0.000	0.000
80	C	116	VAL	0	0.064	0.027	18.361	-0.067	-0.067	0.000	0.000	0.000	0.000
81	C	117	TYR	0	-0.112	-0.088	16.948	0.034	0.034	0.000	0.000	0.000	0.000
82	C	118	PHE	0	-0.025	-0.017	20.397	-0.010	-0.010	0.000	0.000	0.000	0.000
83	C	119	ALA	0	0.024	0.028	23.194	-0.014	-0.014	0.000	0.000	0.000	0.000
84	C	120	ASP	-1	-0.780	-0.898	24.297	-0.320	-0.320	0.000	0.000	0.000	0.000
85	C	121	LYS	1	0.863	0.915	27.604	0.236	0.236	0.000	0.000	0.000	0.000
86	C	122	ASP	-1	-0.866	-0.918	27.199	-0.279	-0.279	0.000	0.000	0.000	0.000
87	C	123	GLY	0	-0.046	-0.018	26.469	-0.009	-0.009	0.000	0.000	0.000	0.000
88	C	124	SER	0	-0.054	-0.008	23.147	-0.039	-0.039	0.000	0.000	0.000	0.000
89	C	125	VAL	0	0.012	-0.012	18.926	0.018	0.018	0.000	0.000	0.000	0.000
90	C	126	THR	0	0.005	0.003	19.533	-0.019	-0.019	0.000	0.000	0.000	0.000
91	C	127	LEU	0	0.005	0.022	13.838	0.044	0.044	0.000	0.000	0.000	0.000
92	C	128	PRO	0	0.004	-0.002	16.058	0.006	0.006	0.000	0.000	0.000	0.000
93	C	129	THR	0	0.033	-0.008	12.333	-0.100	-0.100	0.000	0.000	0.000	0.000
94	C	130	GLN	0	-0.002	0.006	12.590	-0.046	-0.046	0.000	0.000	0.000	0.000
95	C	131	PRO	0	-0.056	-0.041	12.891	0.009	0.009	0.000	0.000	0.000	0.000
96	C	132	VAL	0	-0.006	0.019	7.376	0.091	0.091	0.000	0.000	0.000	0.000
97	C	133	GLN	0	-0.034	-0.014	7.387	0.277	0.277	0.000	0.000	0.000	0.000
98	C	134	GLU	-1	-0.876	-0.930	4.653	-6.182	-6.061	-0.001	-0.008	-0.112	0.000
99	C	135	PHE	0	-0.048	-0.022	7.765	0.454	0.454	0.000	0.000	0.000	0.000
100	C	136	LEU	0	0.028	0.010	10.037	-0.272	-0.272	0.000	0.000	0.000	0.000
101	C	137	LEU	0	-0.036	-0.022	12.021	0.187	0.187	0.000	0.000	0.000	0.000
102	C	138	SER	0	-0.008	0.003	14.493	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	139	GLY	0	0.055	0.033	16.691	0.031	0.031	0.000	0.000	0.000	0.000
104	C	140	HIS	1	0.797	0.837	20.137	0.299	0.299	0.000	0.000	0.000	0.000
105	C	141	VAL	0	-0.011	-0.007	20.940	-0.010	-0.010	0.000	0.000	0.000	0.000
106	C	142	ARG	1	0.913	0.986	23.777	0.262	0.262	0.000	0.000	0.000	0.000
107	C	143	VAL	0	0.054	0.026	25.121	-0.009	-0.009	0.000	0.000	0.000	0.000
108	C	144	ARG	1	0.792	0.868	28.350	0.211	0.211	0.000	0.000	0.000	0.000
109	C	145	PRO	0	0.014	0.016	30.960	-0.007	-0.007	0.000	0.000	0.000	0.000
110	C	146	TYR	0	-0.014	-0.001	31.588	0.004	0.004	0.000	0.000	0.000	0.000
111	C	147	LYS	1	0.915	0.969	33.208	0.152	0.152	0.000	0.000	0.000	0.000
112	C	148	GLU	-1	-0.831	-0.908	36.594	-0.145	-0.145	0.000	0.000	0.000	0.000
113	C	149	LYS	1	0.759	0.861	35.422	0.177	0.177	0.000	0.000	0.000	0.000
114	C	150	PRO	0	-0.016	-0.019	40.666	0.000	0.000	0.000	0.000	0.000	0.000
115	C	151	ILE	0	0.007	0.034	40.366	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	152	GLN	0	-0.042	-0.012	43.977	0.006	0.006	0.000	0.000	0.000	0.000
117	C	153	ASN	0	-0.077	-0.047	45.169	0.003	0.003	0.000	0.000	0.000	0.000
118	C	154	GLN	0	-0.002	0.002	45.368	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	155	ALA	0	0.058	0.039	43.918	0.001	0.001	0.000	0.000	0.000	0.000
120	C	156	LYN	0	-0.091	-0.055	46.027	0.005	0.005	0.000	0.000	0.000	0.000
121	C	157	SER	0	-0.090	-0.048	47.955	0.003	0.003	0.000	0.000	0.000	0.000
122	C	158	VAL	0	-0.012	-0.019	42.243	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	159	ASP	-1	-0.829	-0.889	43.933	-0.083	-0.083	0.000	0.000	0.000	0.000
124	C	160	VAL	0	-0.046	-0.017	42.253	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	161	GLU	-1	-0.853	-0.934	38.715	-0.091	-0.091	0.000	0.000	0.000	0.000
126	C	162	TYR	0	-0.085	-0.082	39.906	0.003	0.003	0.000	0.000	0.000	0.000
127	C	163	THR	0	0.058	0.025	35.127	0.003	0.003	0.000	0.000	0.000	0.000
128	C	164	VAL	0	-0.071	-0.005	36.737	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	165	GLN	0	-0.027	-0.016	31.506	0.005	0.005	0.000	0.000	0.000	0.000
130	C	166	PHE	0	0.006	-0.013	35.977	0.002	0.002	0.000	0.000	0.000	0.000
131	C	167	THR	0	0.028	0.022	33.847	0.001	0.001	0.000	0.000	0.000	0.000
132	C	168	PRO	0	0.037	0.017	35.902	-0.001	-0.001	0.000	0.000	0.000	0.000
133	C	169	LEU	0	-0.024	0.002	37.242	0.002	0.002	0.000	0.000	0.000	0.000
134	C	170	ASN	0	-0.040	-0.022	38.753	0.001	0.001	0.000	0.000	0.000	0.000
135	C	171	PRO	0	-0.053	-0.043	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	172	ASP	-1	-0.784	-0.878	38.960	-0.003	-0.003	0.000	0.000	0.000	0.000
137	C	173	ASP	-1	-0.959	-0.967	38.126	0.007	0.007	0.000	0.000	0.000	0.000
138	C	174	ASP	-1	-0.962	-0.963	37.759	-0.025	-0.025	0.000	0.000	0.000	0.000
139	C	182	THR	0	-0.041	-0.038	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	183	LYS	1	0.786	0.878	39.213	0.063	0.063	0.000	0.000	0.000	0.000
141	C	184	LEU	0	0.084	0.065	41.487	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	185	LEU	0	-0.084	-0.060	44.089	0.006	0.006	0.000	0.000	0.000	0.000
143	C	186	LYS	1	0.839	0.905	47.153	0.061	0.061	0.000	0.000	0.000	0.000
144	C	187	THR	0	-0.005	-0.001	47.316	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	188	LEU	0	-0.066	-0.015	47.196	0.003	0.003	0.000	0.000	0.000	0.000
146	C	189	ALA	0	0.039	0.027	48.082	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	190	ILE	0	0.004	0.002	46.093	-0.004	-0.004	0.000	0.000	0.000	0.000
148	C	191	GLY	0	0.016	0.012	46.961	-0.002	-0.002	0.000	0.000	0.000	0.000
149	C	192	ASP	-1	-0.873	-0.937	49.149	-0.070	-0.070	0.000	0.000	0.000	0.000
150	C	193	THR	0	-0.006	0.012	47.744	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	194	ILE	0	-0.029	-0.003	44.621	0.003	0.003	0.000	0.000	0.000	0.000
152	C	195	THR	0	-0.018	-0.020	46.825	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	196	SER	0	0.043	-0.001	44.564	-0.002	-0.002	0.000	0.000	0.000	0.000
154	C	197	GLN	0	-0.018	-0.032	45.837	0.000	0.000	0.000	0.000	0.000	0.000
155	C	198	GLU	-1	-0.766	-0.861	48.329	-0.057	-0.057	0.000	0.000	0.000	0.000
156	C	199	LEU	0	-0.001	0.008	42.251	0.000	0.000	0.000	0.000	0.000	0.000
157	C	200	LEU	0	0.061	0.040	45.079	0.001	0.001	0.000	0.000	0.000	0.000
158	C	201	ALA	0	-0.047	-0.022	46.067	0.003	0.003	0.000	0.000	0.000	0.000
159	C	202	GLN	0	0.020	0.016	45.016	0.002	0.002	0.000	0.000	0.000	0.000
160	C	203	ALA	0	0.042	0.040	43.206	0.001	0.001	0.000	0.000	0.000	0.000
161	C	204	GLN	0	0.097	0.023	44.529	0.002	0.002	0.000	0.000	0.000	0.000
162	C	205	SER	0	-0.132	-0.056	47.335	0.001	0.001	0.000	0.000	0.000	0.000
163	C	206	ILE	0	-0.006	-0.023	42.576	0.002	0.002	0.000	0.000	0.000	0.000
164	C	207	LEU	0	0.004	0.020	42.878	0.001	0.001	0.000	0.000	0.000	0.000
165	C	208	ASN	0	-0.067	-0.052	45.319	0.005	0.005	0.000	0.000	0.000	0.000
166	C	209	LYS	1	0.884	0.951	46.851	0.041	0.041	0.000	0.000	0.000	0.000
167	C	210	THR	0	-0.047	-0.013	42.376	0.000	0.000	0.000	0.000	0.000	0.000
168	C	211	HIS	0	0.057	0.033	40.364	0.005	0.005	0.000	0.000	0.000	0.000
169	C	212	PRO	0	-0.002	0.009	45.834	0.000	0.000	0.000	0.000	0.000	0.000
170	C	213	GLY	0	-0.067	-0.036	48.293	0.002	0.002	0.000	0.000	0.000	0.000
171	C	214	TYR	0	0.049	0.021	42.501	0.003	0.003	0.000	0.000	0.000	0.000
172	C	215	THR	0	-0.126	-0.078	46.016	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	216	ILE	0	0.002	0.017	42.679	0.001	0.001	0.000	0.000	0.000	0.000
174	C	217	TYR	0	-0.069	-0.034	41.541	0.003	0.003	0.000	0.000	0.000	0.000
175	C	218	GLU	-1	-0.879	-0.949	39.712	-0.026	-0.026	0.000	0.000	0.000	0.000
176	C	219	ARG	1	0.825	0.910	38.861	0.059	0.059	0.000	0.000	0.000	0.000
177	C	220	ASP	-1	-0.841	-0.885	33.356	-0.061	-0.061	0.000	0.000	0.000	0.000
178	C	221	SER	0	-0.022	-0.041	32.812	-0.007	-0.007	0.000	0.000	0.000	0.000
179	C	222	SER	0	-0.016	-0.032	34.834	0.006	0.006	0.000	0.000	0.000	0.000
180	C	223	ILE	0	-0.058	-0.015	30.349	-0.003	-0.003	0.000	0.000	0.000	0.000
181	C	224	VAL	0	0.012	0.005	34.685	0.004	0.004	0.000	0.000	0.000	0.000
182	C	225	THR	0	-0.040	-0.022	31.863	-0.011	-0.011	0.000	0.000	0.000	0.000
183	C	226	HIS	0	0.023	0.015	34.411	0.002	0.002	0.000	0.000	0.000	0.000
184	C	227	ASP	-1	-0.683	-0.830	35.576	-0.137	-0.137	0.000	0.000	0.000	0.000
185	C	228	ASN	0	-0.069	-0.048	30.709	-0.007	-0.007	0.000	0.000	0.000	0.000
186	C	229	ASP	-1	-0.859	-0.924	30.522	-0.196	-0.196	0.000	0.000	0.000	0.000
187	C	230	ILE	0	-0.027	-0.019	26.350	0.001	0.001	0.000	0.000	0.000	0.000
188	C	231	PHE	0	-0.064	-0.023	28.838	-0.003	-0.003	0.000	0.000	0.000	0.000
189	C	232	ARG	1	0.928	0.984	28.043	0.189	0.189	0.000	0.000	0.000	0.000
190	C	233	THR	0	0.028	0.002	32.508	0.000	0.000	0.000	0.000	0.000	0.000
191	C	234	ILE	0	-0.023	-0.012	30.645	0.005	0.005	0.000	0.000	0.000	0.000
192	C	235	LEU	0	-0.039	-0.014	34.784	0.003	0.003	0.000	0.000	0.000	0.000
193	C	236	PRO	0	-0.051	-0.034	37.402	0.000	0.000	0.000	0.000	0.000	0.000
194	C	237	MET	0	0.034	0.024	34.050	0.004	0.004	0.000	0.000	0.000	0.000
195	C	238	ASP	-1	-0.891	-0.933	38.066	-0.045	-0.045	0.000	0.000	0.000	0.000
196	C	239	GLN	0	-0.062	-0.043	40.876	0.001	0.001	0.000	0.000	0.000	0.000
197	C	240	GLU	-1	-0.831	-0.883	43.420	-0.051	-0.051	0.000	0.000	0.000	0.000
198	C	241	PHE	0	-0.005	-0.010	41.231	-0.002	-0.002	0.000	0.000	0.000	0.000
199	C	242	THR	0	-0.068	-0.050	45.719	0.002	0.002	0.000	0.000	0.000	0.000
200	C	243	TYR	0	-0.020	-0.020	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
201	C	244	HIS	0	-0.004	-0.042	44.342	0.003	0.003	0.000	0.000	0.000	0.000
202	C	245	VAL	0	-0.019	0.006	43.562	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	246	LYS	1	0.935	0.967	36.315	0.142	0.142	0.000	0.000	0.000	0.000
204	C	247	ASN	0	-0.009	-0.007	41.955	0.003	0.003	0.000	0.000	0.000	0.000
205	C	248	ARG	1	0.790	0.881	39.875	0.113	0.113	0.000	0.000	0.000	0.000
206	C	249	GLU	-1	-0.783	-0.915	41.009	-0.120	-0.120	0.000	0.000	0.000	0.000
207	C	250	GLN	0	-0.047	-0.047	42.101	0.000	0.000	0.000	0.000	0.000	0.000
208	C	251	ALA	0	-0.064	-0.012	40.531	-0.004	-0.004	0.000	0.000	0.000	0.000
209	C	263	GLU	-1	-0.965	-0.988	42.907	-0.124	-0.124	0.000	0.000	0.000	0.000
210	C	264	ILE	0	-0.029	-0.010	41.581	0.006	0.006	0.000	0.000	0.000	0.000
211	C	265	ASN	0	0.002	-0.019	44.894	-0.002	-0.002	0.000	0.000	0.000	0.000
212	C	266	ASN	0	0.013	0.032	40.580	0.000	0.000	0.000	0.000	0.000	0.000
213	C	267	THR	0	-0.021	-0.026	39.035	0.005	0.005	0.000	0.000	0.000	0.000
214	C	268	ASP	-1	-0.688	-0.825	38.774	-0.118	-0.118	0.000	0.000	0.000	0.000
215	C	269	LEU	0	-0.025	-0.003	33.954	0.004	0.004	0.000	0.000	0.000	0.000
216	C	270	ILE	0	-0.007	0.008	36.813	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	271	SER	0	-0.049	-0.018	33.359	0.003	0.003	0.000	0.000	0.000	0.000
218	C	272	GLU	-1	-0.699	-0.835	35.468	-0.067	-0.067	0.000	0.000	0.000	0.000
219	C	273	LYS	1	0.945	0.981	29.091	0.094	0.094	0.000	0.000	0.000	0.000
220	C	274	TYR	0	-0.018	-0.023	35.986	0.002	0.002	0.000	0.000	0.000	0.000
221	C	275	TYR	0	0.007	0.007	33.712	0.004	0.004	0.000	0.000	0.000	0.000
222	C	276	VAL	0	-0.025	-0.018	39.129	0.000	0.000	0.000	0.000	0.000	0.000
223	C	277	LEU	0	-0.032	-0.006	41.631	0.003	0.003	0.000	0.000	0.000	0.000
224	C	278	LYS	1	0.865	0.901	44.360	0.001	0.001	0.000	0.000	0.000	0.000
225	C	279	LYS	1	0.942	0.974	46.329	0.014	0.014	0.000	0.000	0.000	0.000
226	C	280	GLY	0	-0.013	0.003	49.543	0.001	0.001	0.000	0.000	0.000	0.000
227	C	281	GLU	-1	-0.921	-0.962	46.630	0.006	0.006	0.000	0.000	0.000	0.000
228	C	282	LYS	1	0.868	0.922	46.352	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	283	PRO	0	0.072	0.044	41.515	0.000	0.000	0.000	0.000	0.000	0.000
230	C	284	TYR	0	0.009	-0.012	36.756	0.003	0.003	0.000	0.000	0.000	0.000
231	C	285	ASP	-1	-0.859	-0.929	38.754	0.036	0.036	0.000	0.000	0.000	0.000
232	C	286	PRO	0	-0.055	0.005	40.197	0.001	0.001	0.000	0.000	0.000	0.000
233	C	287	PHE	0	0.025	-0.025	41.233	0.000	0.000	0.000	0.000	0.000	0.000
234	C	288	ASP	-1	-0.775	-0.860	43.148	0.025	0.025	0.000	0.000	0.000	0.000
235	C	289	ARG	1	0.919	0.940	41.677	-0.038	-0.038	0.000	0.000	0.000	0.000
236	C	290	SER	0	-0.101	-0.051	45.176	0.002	0.002	0.000	0.000	0.000	0.000
237	C	291	HIS	0	-0.073	-0.037	41.476	0.000	0.000	0.000	0.000	0.000	0.000
238	C	292	LEU	0	-0.059	-0.017	40.673	0.004	0.004	0.000	0.000	0.000	0.000
239	C	293	LYS	1	0.936	0.974	43.872	-0.048	-0.048	0.000	0.000	0.000	0.000
240	C	294	LEU	0	-0.002	-0.003	44.285	0.004	0.004	0.000	0.000	0.000	0.000
241	C	295	PHE	0	0.018	0.011	43.594	-0.001	-0.001	0.000	0.000	0.000	0.000
242	C	296	THR	0	0.006	0.000	45.103	0.002	0.002	0.000	0.000	0.000	0.000
243	C	297	ILE	0	-0.011	0.007	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
244	C	298	LYS	1	0.892	0.944	44.750	-0.072	-0.072	0.000	0.000	0.000	0.000
245	C	299	TYR	0	0.047	0.033	39.442	0.001	0.001	0.000	0.000	0.000	0.000
246	C	300	VAL	0	-0.017	-0.007	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	301	ASP	-1	-0.697	-0.815	46.589	0.105	0.105	0.000	0.000	0.000	0.000
248	C	302	VAL	0	-0.052	-0.040	47.018	-0.005	-0.005	0.000	0.000	0.000	0.000
249	C	303	ASN	0	-0.134	-0.065	48.051	-0.004	-0.004	0.000	0.000	0.000	0.000
250	C	304	THR	0	-0.020	-0.054	50.132	-0.003	-0.003	0.000	0.000	0.000	0.000
251	C	305	ASN	0	-0.065	-0.024	51.322	-0.002	-0.002	0.000	0.000	0.000	0.000
252	C	306	GLU	-1	-0.881	-0.904	48.390	0.090	0.090	0.000	0.000	0.000	0.000
253	C	307	LEU	0	-0.032	-0.025	47.520	0.003	0.003	0.000	0.000	0.000	0.000
254	C	308	LEU	0	-0.013	0.008	43.311	0.001	0.001	0.000	0.000	0.000	0.000
255	C	309	LYS	1	0.833	0.901	37.988	-0.115	-0.115	0.000	0.000	0.000	0.000
256	C	310	SER	0	0.024	-0.016	43.345	-0.004	-0.004	0.000	0.000	0.000	0.000
257	C	311	GLU	-1	-0.866	-0.889	38.355	0.115	0.115	0.000	0.000	0.000	0.000
258	C	312	GLN	0	-0.010	-0.003	43.079	-0.003	-0.003	0.000	0.000	0.000	0.000
259	C	313	LEU	0	-0.003	0.007	37.942	0.002	0.002	0.000	0.000	0.000	0.000
260	C	314	LEU	0	0.028	0.022	40.775	-0.004	-0.004	0.000	0.000	0.000	0.000
261	C	315	THR	0	0.003	0.003	39.445	0.005	0.005	0.000	0.000	0.000	0.000
262	C	316	ALA	0	0.104	0.039	38.659	-0.004	-0.004	0.000	0.000	0.000	0.000
263	C	317	SER	0	-0.023	-0.023	40.090	-0.004	-0.004	0.000	0.000	0.000	0.000
264	C	318	GLU	-1	-0.817	-0.896	41.286	0.061	0.061	0.000	0.000	0.000	0.000
265	C	319	ARG	1	0.938	0.958	39.514	-0.053	-0.053	0.000	0.000	0.000	0.000
266	C	320	ASN	0	-0.017	0.000	36.972	0.005	0.005	0.000	0.000	0.000	0.000
267	C	321	LEU	0	-0.027	0.003	38.621	0.007	0.007	0.000	0.000	0.000	0.000
268	C	322	ASP	-1	-0.847	-0.935	36.760	0.114	0.114	0.000	0.000	0.000	0.000
269	C	323	PHE	0	-0.043	-0.051	36.936	0.001	0.001	0.000	0.000	0.000	0.000
270	C	324	ARG	1	0.856	0.932	31.016	-0.143	-0.143	0.000	0.000	0.000	0.000
271	C	325	ASP	-1	-0.840	-0.947	28.402	0.235	0.235	0.000	0.000	0.000	0.000
272	C	326	LEU	0	-0.091	-0.048	29.213	0.001	0.001	0.000	0.000	0.000	0.000
273	C	327	TYR	0	-0.024	-0.001	24.218	0.026	0.026	0.000	0.000	0.000	0.000
274	C	328	ASP	-1	-0.773	-0.862	24.273	0.234	0.234	0.000	0.000	0.000	0.000
275	C	329	PRO	0	-0.044	-0.028	22.279	-0.019	-0.019	0.000	0.000	0.000	0.000
276	C	330	ARG	1	0.860	0.901	25.359	-0.216	-0.216	0.000	0.000	0.000	0.000
277	C	331	ASP	-1	-0.792	-0.865	28.197	0.142	0.142	0.000	0.000	0.000	0.000
278	C	332	LYS	1	0.899	0.941	23.915	-0.186	-0.186	0.000	0.000	0.000	0.000
279	C	333	ALA	0	-0.036	-0.018	30.439	-0.005	-0.005	0.000	0.000	0.000	0.000
280	C	334	LYS	1	0.814	0.929	33.115	-0.142	-0.142	0.000	0.000	0.000	0.000
281	C	335	LEU	0	-0.007	-0.004	35.511	0.005	0.005	0.000	0.000	0.000	0.000
282	C	336	LEU	0	-0.040	-0.014	38.185	0.002	0.002	0.000	0.000	0.000	0.000
283	C	337	TYR	0	-0.016	-0.020	34.063	0.010	0.010	0.000	0.000	0.000	0.000
284	C	338	ASN	0	0.021	-0.027	33.304	0.000	0.000	0.000	0.000	0.000	0.000
285	C	339	ASN	0	0.024	0.008	31.850	-0.005	-0.005	0.000	0.000	0.000	0.000
286	C	340	LEU	0	-0.017	0.001	35.416	-0.004	-0.004	0.000	0.000	0.000	0.000
287	C	341	ASP	-1	-0.735	-0.882	32.893	0.196	0.196	0.000	0.000	0.000	0.000
288	C	342	ALA	0	-0.080	-0.032	31.963	0.001	0.001	0.000	0.000	0.000	0.000
289	C	343	PHE	0	-0.040	-0.038	33.043	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	344	GLY	0	0.011	0.006	35.684	-0.009	-0.009	0.000	0.000	0.000	0.000
291	C	345	ILE	0	-0.041	-0.016	37.242	-0.003	-0.003	0.000	0.000	0.000	0.000
292	C	346	MET	0	0.034	0.035	34.332	0.007	0.007	0.000	0.000	0.000	0.000
293	C	347	ASP	-1	-0.902	-0.939	37.209	0.153	0.153	0.000	0.000	0.000	0.000
294	C	348	TYR	0	-0.031	-0.043	38.608	-0.006	-0.006	0.000	0.000	0.000	0.000
295	C	349	THR	0	0.010	0.002	37.069	0.007	0.007	0.000	0.000	0.000	0.000
296	C	350	LEU	0	0.007	0.002	38.070	-0.008	-0.008	0.000	0.000	0.000	0.000
297	C	351	THR	0	-0.002	0.005	40.965	0.001	0.001	0.000	0.000	0.000	0.000
298	C	352	GLY	0	-0.019	-0.014	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
299	C	353	LYS	1	0.865	0.929	44.152	-0.100	-0.100	0.000	0.000	0.000	0.000
300	C	354	VAL	0	0.027	0.001	44.133	0.003	0.003	0.000	0.000	0.000	0.000
301	C	355	GLU	-1	-0.853	-0.883	47.527	0.064	0.064	0.000	0.000	0.000	0.000
302	C	356	ASP	-1	-0.782	-0.902	48.847	0.064	0.064	0.000	0.000	0.000	0.000
303	C	357	ASN	0	-0.008	-0.024	50.616	-0.002	-0.002	0.000	0.000	0.000	0.000
304	C	358	HIS	1	0.820	0.918	51.001	-0.060	-0.060	0.000	0.000	0.000	0.000
305	C	359	ASP	-1	-0.827	-0.887	53.458	0.042	0.042	0.000	0.000	0.000	0.000
306	C	360	ASP	-1	-0.883	-0.970	51.451	0.047	0.047	0.000	0.000	0.000	0.000
307	C	361	THR	0	-0.118	-0.051	52.210	0.000	0.000	0.000	0.000	0.000	0.000
308	C	362	ASN	0	-0.031	-0.019	52.394	0.003	0.003	0.000	0.000	0.000	0.000
309	C	363	ARG	1	0.858	0.931	48.304	-0.057	-0.057	0.000	0.000	0.000	0.000
310	C	364	ILE	0	-0.042	-0.024	48.350	0.004	0.004	0.000	0.000	0.000	0.000
311	C	365	ILE	0	-0.015	-0.011	45.195	0.000	0.000	0.000	0.000	0.000	0.000
312	C	366	THR	0	-0.059	-0.036	47.142	0.002	0.002	0.000	0.000	0.000	0.000
313	C	367	VAL	0	-0.011	-0.015	41.705	0.000	0.000	0.000	0.000	0.000	0.000
314	C	368	TYR	0	-0.016	0.001	45.161	0.002	0.002	0.000	0.000	0.000	0.000
315	C	369	MET	0	-0.042	0.004	40.218	0.005	0.005	0.000	0.000	0.000	0.000
316	C	370	GLY	0	0.067	0.018	42.943	-0.006	-0.006	0.000	0.000	0.000	0.000
317	C	371	LYS	1	0.916	0.966	41.937	-0.125	-0.125	0.000	0.000	0.000	0.000
318	C	372	ARG	1	0.851	0.930	37.692	-0.169	-0.169	0.000	0.000	0.000	0.000

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