FMO DATABASE

FMODB ID: YV512

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4017092.054349
FMO2-HF: Nuclear repulsion	3890690.977918
FMO2-HF: Total energy	-126401.076432
FMO2-MP2: Total energy	-126776.476433

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.
-27.039	-24.5	7.328	-5.213	-4.656	-0.058

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 : -0.021 / q_NPA : -0.025

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	-0.083	-0.030	3.408	-1.901	-0.318	0.038	-0.671	-0.950	0.000
4	C	15	ASN	0	-0.046	-0.056	5.066	1.145	1.145	0.000	0.000	0.000	0.000
5	C	16	SER	0	-0.022	-0.010	5.313	-1.120	-1.120	0.000	0.000	0.000	0.000
6	C	17	GLN	0	-0.022	-0.025	3.550	0.367	0.949	0.050	-0.227	-0.407	-0.002
7	C	18	LEU	0	-0.028	-0.024	7.055	-0.216	-0.216	0.000	0.000	0.000	0.000
8	C	19	VAL	0	0.047	0.023	6.044	0.272	0.272	0.000	0.000	0.000	0.000
9	C	20	VAL	0	-0.015	-0.009	8.894	0.155	0.155	0.000	0.000	0.000	0.000
10	C	21	SER	0	-0.002	-0.013	11.494	0.148	0.148	0.000	0.000	0.000	0.000
11	C	22	VAL	0	-0.036	-0.013	13.448	0.013	0.013	0.000	0.000	0.000	0.000
12	C	23	ALA	0	0.011	0.009	17.257	0.038	0.038	0.000	0.000	0.000	0.000
13	C	24	GLY	0	0.048	0.011	20.474	-0.021	-0.021	0.000	0.000	0.000	0.000
14	C	25	THR	0	-0.042	-0.026	23.791	0.016	0.016	0.000	0.000	0.000	0.000
15	C	26	VAL	0	-0.031	-0.020	26.752	-0.006	-0.006	0.000	0.000	0.000	0.000
16	C	27	GLU	-1	-0.881	-0.960	29.870	-0.152	-0.152	0.000	0.000	0.000	0.000
17	C	28	GLY	0	-0.016	0.001	32.518	0.011	0.011	0.000	0.000	0.000	0.000
18	C	29	THR	0	-0.057	-0.038	33.432	0.006	0.006	0.000	0.000	0.000	0.000
19	C	30	ASN	0	-0.031	-0.032	30.993	-0.009	-0.009	0.000	0.000	0.000	0.000
20	C	31	GLN	0	0.016	0.019	29.396	0.004	0.004	0.000	0.000	0.000	0.000
21	C	32	ASP	-1	-0.785	-0.871	23.757	-0.172	-0.172	0.000	0.000	0.000	0.000
22	C	33	ILE	0	-0.010	0.005	24.068	0.019	0.019	0.000	0.000	0.000	0.000
23	C	34	SER	0	-0.029	-0.020	20.520	-0.022	-0.022	0.000	0.000	0.000	0.000
24	C	35	LEU	0	-0.005	0.002	17.720	0.019	0.019	0.000	0.000	0.000	0.000
25	C	36	LYS	1	0.800	0.905	15.637	0.047	0.047	0.000	0.000	0.000	0.000
26	C	37	PHE	0	0.000	-0.002	8.259	-0.034	-0.034	0.000	0.000	0.000	0.000
27	C	38	PHE	0	0.007	-0.005	10.564	0.125	0.125	0.000	0.000	0.000	0.000
28	C	39	GLU	-1	-0.879	-0.928	5.651	-0.832	-0.832	0.000	0.000	0.000	0.000
29	C	40	ILE	0	-0.026	-0.002	8.382	0.281	0.281	0.000	0.000	0.000	0.000
30	C	41	ASP	-1	-0.763	-0.858	8.038	-1.998	-1.998	0.000	0.000	0.000	0.000
31	C	42	LEU	0	-0.021	-0.003	8.979	0.304	0.304	0.000	0.000	0.000	0.000
32	C	43	THR	0	-0.020	-0.026	11.189	0.095	0.095	0.000	0.000	0.000	0.000
33	C	44	SER	0	-0.057	-0.026	12.866	0.146	0.146	0.000	0.000	0.000	0.000
34	C	45	ARG	1	0.846	0.920	16.112	0.509	0.509	0.000	0.000	0.000	0.000
35	C	71	PRO	0	0.003	-0.016	16.821	-0.041	-0.041	0.000	0.000	0.000	0.000
36	C	72	HIS	0	0.095	0.079	14.441	0.086	0.086	0.000	0.000	0.000	0.000
37	C	73	LYS	1	0.677	0.793	16.702	0.435	0.435	0.000	0.000	0.000	0.000
38	C	74	LEU	0	0.046	0.036	13.969	0.013	0.013	0.000	0.000	0.000	0.000
39	C	75	GLU	-1	-0.734	-0.874	18.533	-0.390	-0.390	0.000	0.000	0.000	0.000
40	C	76	LYS	1	0.844	0.902	20.701	0.293	0.293	0.000	0.000	0.000	0.000
41	C	77	ALA	0	0.011	0.005	22.103	0.004	0.004	0.000	0.000	0.000	0.000
42	C	78	ASP	-1	-0.829	-0.921	19.129	-0.374	-0.374	0.000	0.000	0.000	0.000
43	C	79	LEU	0	-0.034	-0.010	15.843	-0.010	-0.010	0.000	0.000	0.000	0.000
44	C	80	LEU	0	-0.017	-0.013	18.683	0.012	0.012	0.000	0.000	0.000	0.000
45	C	81	LYS	1	0.871	0.958	20.298	0.357	0.357	0.000	0.000	0.000	0.000
46	C	82	ALA	0	0.051	0.023	16.457	0.026	0.026	0.000	0.000	0.000	0.000
47	C	83	ILE	0	-0.034	-0.017	17.679	0.027	0.027	0.000	0.000	0.000	0.000
48	C	84	GLN	0	-0.009	-0.013	19.217	0.038	0.038	0.000	0.000	0.000	0.000
49	C	85	GLU	-1	-0.867	-0.947	19.637	-0.241	-0.241	0.000	0.000	0.000	0.000
50	C	86	GLN	0	0.042	0.010	14.484	0.090	0.090	0.000	0.000	0.000	0.000
51	C	87	LEU	0	-0.082	-0.037	19.019	0.038	0.038	0.000	0.000	0.000	0.000
52	C	88	ILE	0	-0.009	0.005	22.177	0.022	0.022	0.000	0.000	0.000	0.000
53	C	89	ALA	0	-0.032	-0.017	20.132	0.024	0.024	0.000	0.000	0.000	0.000
54	C	90	ASN	0	-0.039	-0.024	21.482	0.001	0.001	0.000	0.000	0.000	0.000
55	C	91	VAL	0	-0.003	0.018	24.418	0.011	0.011	0.000	0.000	0.000	0.000
56	C	92	HIS	0	-0.010	0.001	27.303	0.000	0.000	0.000	0.000	0.000	0.000
57	C	93	SER	0	-0.017	-0.036	30.270	0.003	0.003	0.000	0.000	0.000	0.000
58	C	94	ASN	0	-0.025	-0.029	32.118	-0.011	-0.011	0.000	0.000	0.000	0.000
59	C	95	ASP	-1	-0.887	-0.928	33.746	-0.027	-0.027	0.000	0.000	0.000	0.000
60	C	96	ASP	-1	-0.871	-0.926	28.869	-0.012	-0.012	0.000	0.000	0.000	0.000
61	C	97	TYR	0	-0.060	-0.037	28.637	-0.014	-0.014	0.000	0.000	0.000	0.000
62	C	98	PHE	0	0.006	-0.009	27.018	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	99	GLU	-1	-0.701	-0.808	27.589	-0.122	-0.122	0.000	0.000	0.000	0.000
64	C	100	VAL	0	0.016	-0.004	23.419	0.001	0.001	0.000	0.000	0.000	0.000
65	C	101	ILE	0	-0.096	-0.032	26.699	0.006	0.006	0.000	0.000	0.000	0.000
66	C	102	ASP	-1	-0.761	-0.874	26.350	-0.289	-0.289	0.000	0.000	0.000	0.000
67	C	103	PHE	0	0.008	0.000	19.092	0.006	0.006	0.000	0.000	0.000	0.000
68	C	104	ALA	0	0.004	0.008	23.818	0.027	0.027	0.000	0.000	0.000	0.000
69	C	105	SER	0	-0.039	-0.029	24.433	-0.023	-0.023	0.000	0.000	0.000	0.000
70	C	106	ASP	-1	-0.853	-0.926	22.270	-0.291	-0.291	0.000	0.000	0.000	0.000
71	C	107	ALA	0	-0.032	0.007	19.855	-0.029	-0.029	0.000	0.000	0.000	0.000
72	C	108	THR	0	-0.030	-0.019	17.546	0.012	0.012	0.000	0.000	0.000	0.000
73	C	109	ILE	0	0.017	0.013	14.051	-0.064	-0.064	0.000	0.000	0.000	0.000
74	C	110	THR	0	-0.035	-0.022	13.834	0.080	0.080	0.000	0.000	0.000	0.000
75	C	111	ASP	-1	-0.767	-0.852	11.298	-1.193	-1.193	0.000	0.000	0.000	0.000
76	C	112	ARG	1	0.966	0.969	8.900	1.564	1.564	0.000	0.000	0.000	0.000
77	C	113	ASN	0	-0.094	-0.055	11.319	0.198	0.198	0.000	0.000	0.000	0.000
78	C	114	GLY	0	0.022	0.022	14.556	0.107	0.107	0.000	0.000	0.000	0.000
79	C	115	LYS	1	0.844	0.931	16.436	0.700	0.700	0.000	0.000	0.000	0.000
80	C	116	VAL	0	0.053	0.025	16.421	-0.095	-0.095	0.000	0.000	0.000	0.000
81	C	117	TYR	0	-0.107	-0.078	15.200	0.041	0.041	0.000	0.000	0.000	0.000
82	C	118	PHE	0	0.016	0.001	19.063	0.009	0.009	0.000	0.000	0.000	0.000
83	C	119	ALA	0	0.031	0.019	22.180	-0.022	-0.022	0.000	0.000	0.000	0.000
84	C	120	ASP	-1	-0.762	-0.847	23.823	-0.365	-0.365	0.000	0.000	0.000	0.000
85	C	121	LYS	1	0.794	0.872	26.896	0.301	0.301	0.000	0.000	0.000	0.000
86	C	122	ASP	-1	-0.801	-0.879	26.501	-0.309	-0.309	0.000	0.000	0.000	0.000
87	C	123	GLY	0	-0.036	-0.001	26.020	0.010	0.010	0.000	0.000	0.000	0.000
88	C	124	SER	0	-0.090	-0.062	22.427	-0.036	-0.036	0.000	0.000	0.000	0.000
89	C	125	VAL	0	0.039	0.012	18.191	0.013	0.013	0.000	0.000	0.000	0.000
90	C	126	THR	0	-0.019	0.000	18.955	-0.026	-0.026	0.000	0.000	0.000	0.000
91	C	127	LEU	0	0.020	0.020	13.403	0.029	0.029	0.000	0.000	0.000	0.000
92	C	128	PRO	0	-0.039	-0.021	14.971	0.010	0.010	0.000	0.000	0.000	0.000
93	C	129	THR	0	0.077	0.006	11.930	-0.199	-0.199	0.000	0.000	0.000	0.000
94	C	130	GLN	0	-0.021	0.001	11.430	-0.112	-0.112	0.000	0.000	0.000	0.000
95	C	131	PRO	0	-0.059	-0.045	12.285	0.031	0.031	0.000	0.000	0.000	0.000
96	C	132	VAL	0	-0.017	0.017	6.777	0.019	0.019	0.000	0.000	0.000	0.000
97	C	133	GLN	0	-0.015	0.003	6.639	0.043	0.043	0.000	0.000	0.000	0.000
98	C	134	GLU	-1	-0.839	-0.898	1.842	-26.224	-25.850	7.240	-4.315	-3.299	-0.056
99	C	135	PHE	0	-0.057	-0.035	6.300	0.732	0.732	0.000	0.000	0.000	0.000
100	C	136	LEU	0	0.007	0.001	8.717	-0.223	-0.223	0.000	0.000	0.000	0.000
101	C	137	LEU	0	-0.023	-0.004	10.810	0.187	0.187	0.000	0.000	0.000	0.000
102	C	138	SER	0	0.006	0.011	13.752	0.042	0.042	0.000	0.000	0.000	0.000
103	C	139	GLY	0	0.064	0.030	15.620	0.016	0.016	0.000	0.000	0.000	0.000
104	C	140	HIS	1	0.762	0.840	19.316	0.245	0.245	0.000	0.000	0.000	0.000
105	C	141	VAL	0	-0.013	-0.013	20.694	-0.026	-0.026	0.000	0.000	0.000	0.000
106	C	142	ARG	1	0.906	0.981	23.461	0.224	0.224	0.000	0.000	0.000	0.000
107	C	143	VAL	0	0.047	0.023	24.941	-0.009	-0.009	0.000	0.000	0.000	0.000
108	C	144	ARG	1	0.793	0.866	28.063	0.132	0.132	0.000	0.000	0.000	0.000
109	C	145	PRO	0	0.034	0.026	31.165	-0.004	-0.004	0.000	0.000	0.000	0.000
110	C	146	TYR	0	0.006	0.004	32.040	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	147	LYS	1	0.840	0.919	33.558	0.082	0.082	0.000	0.000	0.000	0.000
112	C	148	GLU	-1	-0.818	-0.893	36.988	-0.075	-0.075	0.000	0.000	0.000	0.000
113	C	149	LYS	1	0.784	0.870	35.129	0.108	0.108	0.000	0.000	0.000	0.000
114	C	150	PRO	0	-0.042	-0.026	40.362	0.002	0.002	0.000	0.000	0.000	0.000
115	C	151	ILE	0	0.006	0.027	40.488	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	152	GLN	0	-0.068	-0.021	43.956	0.004	0.004	0.000	0.000	0.000	0.000
117	C	153	ASN	0	-0.093	-0.060	45.053	0.002	0.002	0.000	0.000	0.000	0.000
118	C	154	GLN	0	0.014	-0.016	45.421	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	155	ALA	0	0.032	0.027	44.143	0.000	0.000	0.000	0.000	0.000	0.000
120	C	156	LYN	0	-0.055	-0.030	46.153	0.004	0.004	0.000	0.000	0.000	0.000
121	C	157	SER	0	-0.076	-0.052	47.628	0.004	0.004	0.000	0.000	0.000	0.000
122	C	158	VAL	0	0.015	0.012	42.539	-0.004	-0.004	0.000	0.000	0.000	0.000
123	C	159	ASP	-1	-0.824	-0.884	44.295	-0.034	-0.034	0.000	0.000	0.000	0.000
124	C	160	VAL	0	-0.030	-0.011	42.836	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	161	GLU	-1	-0.848	-0.949	39.389	-0.024	-0.024	0.000	0.000	0.000	0.000
126	C	162	TYR	0	-0.054	-0.057	40.879	0.001	0.001	0.000	0.000	0.000	0.000
127	C	163	THR	0	-0.008	-0.017	35.758	0.004	0.004	0.000	0.000	0.000	0.000
128	C	164	VAL	0	-0.013	-0.002	38.295	0.000	0.000	0.000	0.000	0.000	0.000
129	C	165	GLN	0	-0.027	-0.009	33.675	0.002	0.002	0.000	0.000	0.000	0.000
130	C	166	PHE	0	0.039	0.011	36.955	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	167	THR	0	0.009	-0.002	34.346	0.007	0.007	0.000	0.000	0.000	0.000
132	C	168	PRO	0	0.035	0.026	36.904	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	169	LEU	0	0.008	0.017	37.983	0.006	0.006	0.000	0.000	0.000	0.000
134	C	170	ASN	0	-0.054	-0.041	40.016	0.001	0.001	0.000	0.000	0.000	0.000
135	C	171	PRO	0	-0.021	-0.014	39.063	0.000	0.000	0.000	0.000	0.000	0.000
136	C	172	ASP	-1	-0.791	-0.884	39.722	0.063	0.063	0.000	0.000	0.000	0.000
137	C	173	ASP	-1	-0.919	-0.955	39.117	0.089	0.089	0.000	0.000	0.000	0.000
138	C	174	ASP	-1	-0.924	-0.930	38.237	0.052	0.052	0.000	0.000	0.000	0.000
139	C	182	THR	0	-0.054	-0.032	38.066	0.000	0.000	0.000	0.000	0.000	0.000
140	C	183	LYS	1	0.789	0.896	40.441	0.004	0.004	0.000	0.000	0.000	0.000
141	C	184	LEU	0	0.083	0.066	43.137	0.002	0.002	0.000	0.000	0.000	0.000
142	C	185	LEU	0	-0.057	-0.043	44.970	0.005	0.005	0.000	0.000	0.000	0.000
143	C	186	LYS	1	0.782	0.870	47.835	0.011	0.011	0.000	0.000	0.000	0.000
144	C	187	THR	0	0.011	0.001	47.880	0.000	0.000	0.000	0.000	0.000	0.000
145	C	188	LEU	0	-0.080	-0.024	47.419	0.003	0.003	0.000	0.000	0.000	0.000
146	C	189	ALA	0	0.023	0.011	48.716	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	190	ILE	0	-0.025	-0.021	46.385	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	191	GLY	0	0.019	0.013	46.834	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	192	ASP	-1	-0.823	-0.902	49.295	-0.027	-0.027	0.000	0.000	0.000	0.000
150	C	193	THR	0	-0.049	-0.020	48.583	0.000	0.000	0.000	0.000	0.000	0.000
151	C	194	ILE	0	-0.003	0.009	45.204	0.001	0.001	0.000	0.000	0.000	0.000
152	C	195	THR	0	-0.026	-0.017	47.516	0.001	0.001	0.000	0.000	0.000	0.000
153	C	196	SER	0	0.044	-0.006	45.576	-0.001	-0.001	0.000	0.000	0.000	0.000
154	C	197	GLN	0	-0.019	-0.028	46.837	0.000	0.000	0.000	0.000	0.000	0.000
155	C	198	GLU	-1	-0.784	-0.855	49.128	-0.005	-0.005	0.000	0.000	0.000	0.000
156	C	199	LEU	0	0.001	0.009	42.720	0.000	0.000	0.000	0.000	0.000	0.000
157	C	200	LEU	0	0.048	0.039	45.741	0.002	0.002	0.000	0.000	0.000	0.000
158	C	201	ALA	0	-0.029	-0.017	46.868	0.002	0.002	0.000	0.000	0.000	0.000
159	C	202	GLN	0	0.006	0.011	45.745	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	203	ALA	0	0.054	0.045	43.715	0.001	0.001	0.000	0.000	0.000	0.000
161	C	204	GLN	0	0.081	0.023	45.089	0.004	0.004	0.000	0.000	0.000	0.000
162	C	205	SER	0	-0.107	-0.047	48.051	0.001	0.001	0.000	0.000	0.000	0.000
163	C	206	ILE	0	0.012	-0.009	43.085	0.000	0.000	0.000	0.000	0.000	0.000
164	C	207	LEU	0	0.016	0.036	43.630	0.001	0.001	0.000	0.000	0.000	0.000
165	C	208	ASN	0	-0.049	-0.049	45.851	0.003	0.003	0.000	0.000	0.000	0.000
166	C	209	LYS	1	0.870	0.945	48.138	-0.009	-0.009	0.000	0.000	0.000	0.000
167	C	210	THR	0	-0.072	-0.044	43.685	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	211	HIS	0	-0.010	-0.001	41.013	-0.001	-0.001	0.000	0.000	0.000	0.000
169	C	212	PRO	0	0.013	0.005	46.516	0.001	0.001	0.000	0.000	0.000	0.000
170	C	213	GLY	0	-0.054	-0.034	49.500	0.002	0.002	0.000	0.000	0.000	0.000
171	C	214	TYR	0	0.002	-0.007	43.225	0.001	0.001	0.000	0.000	0.000	0.000
172	C	215	THR	0	-0.118	-0.076	46.703	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	216	ILE	0	-0.006	0.003	43.296	0.004	0.004	0.000	0.000	0.000	0.000
174	C	217	TYR	0	-0.086	-0.028	42.402	-0.003	-0.003	0.000	0.000	0.000	0.000
175	C	218	GLU	-1	-0.883	-0.950	40.414	0.060	0.060	0.000	0.000	0.000	0.000
176	C	219	ARG	1	0.808	0.883	39.389	-0.018	-0.018	0.000	0.000	0.000	0.000
177	C	220	ASP	-1	-0.829	-0.872	33.992	0.065	0.065	0.000	0.000	0.000	0.000
178	C	221	SER	0	-0.038	-0.050	33.767	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	222	SER	0	-0.001	-0.005	35.789	0.000	0.000	0.000	0.000	0.000	0.000
180	C	223	ILE	0	-0.037	-0.009	31.358	-0.002	-0.002	0.000	0.000	0.000	0.000
181	C	224	VAL	0	-0.019	-0.003	35.601	0.001	0.001	0.000	0.000	0.000	0.000
182	C	225	THR	0	-0.018	-0.009	32.258	-0.005	-0.005	0.000	0.000	0.000	0.000
183	C	226	HIS	0	0.033	0.017	34.913	0.004	0.004	0.000	0.000	0.000	0.000
184	C	227	ASP	-1	-0.710	-0.820	35.754	-0.073	-0.073	0.000	0.000	0.000	0.000
185	C	228	ASN	0	-0.055	-0.037	31.037	-0.007	-0.007	0.000	0.000	0.000	0.000
186	C	229	ASP	-1	-0.829	-0.911	30.964	-0.099	-0.099	0.000	0.000	0.000	0.000
187	C	230	ILE	0	0.001	-0.008	26.666	0.007	0.007	0.000	0.000	0.000	0.000
188	C	231	PHE	0	-0.082	-0.030	28.597	0.007	0.007	0.000	0.000	0.000	0.000
189	C	232	ARG	1	0.888	0.956	29.222	0.046	0.046	0.000	0.000	0.000	0.000
190	C	233	THR	0	0.062	0.022	33.112	0.004	0.004	0.000	0.000	0.000	0.000
191	C	234	ILE	0	-0.016	0.002	30.995	0.004	0.004	0.000	0.000	0.000	0.000
192	C	235	LEU	0	-0.049	-0.019	35.392	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	236	PRO	0	-0.043	-0.031	37.934	0.004	0.004	0.000	0.000	0.000	0.000
194	C	237	MET	0	0.059	0.038	34.469	0.001	0.001	0.000	0.000	0.000	0.000
195	C	238	ASP	-1	-0.891	-0.935	38.965	0.046	0.046	0.000	0.000	0.000	0.000
196	C	239	GLN	0	-0.089	-0.059	41.672	0.000	0.000	0.000	0.000	0.000	0.000
197	C	240	GLU	-1	-0.780	-0.846	44.129	0.015	0.015	0.000	0.000	0.000	0.000
198	C	241	PHE	0	-0.004	-0.016	42.036	-0.003	-0.003	0.000	0.000	0.000	0.000
199	C	242	THR	0	-0.081	-0.058	46.481	0.000	0.000	0.000	0.000	0.000	0.000
200	C	243	TYR	0	-0.013	-0.019	40.801	-0.001	-0.001	0.000	0.000	0.000	0.000
201	C	244	HIS	0	0.019	-0.017	44.824	0.001	0.001	0.000	0.000	0.000	0.000
202	C	245	VAL	0	-0.007	0.008	43.769	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	246	LYS	1	0.871	0.949	36.389	0.065	0.065	0.000	0.000	0.000	0.000
204	C	247	ASN	0	0.020	0.005	42.967	-0.002	-0.002	0.000	0.000	0.000	0.000
205	C	248	ARG	1	0.778	0.867	39.877	0.056	0.056	0.000	0.000	0.000	0.000
206	C	249	GLU	-1	-0.774	-0.902	40.435	-0.079	-0.079	0.000	0.000	0.000	0.000
207	C	250	GLN	0	-0.052	-0.020	41.882	0.004	0.004	0.000	0.000	0.000	0.000
208	C	251	ALA	0	-0.050	-0.014	40.727	-0.008	-0.008	0.000	0.000	0.000	0.000
209	C	263	GLU	-1	-0.916	-0.966	43.326	-0.084	-0.084	0.000	0.000	0.000	0.000
210	C	264	ILE	0	-0.063	-0.028	41.378	0.006	0.006	0.000	0.000	0.000	0.000
211	C	265	ASN	0	-0.009	-0.022	44.946	-0.003	-0.003	0.000	0.000	0.000	0.000
212	C	266	ASN	0	-0.027	-0.001	40.720	-0.002	-0.002	0.000	0.000	0.000	0.000
213	C	267	THR	0	-0.016	-0.030	39.138	0.005	0.005	0.000	0.000	0.000	0.000
214	C	268	ASP	-1	-0.715	-0.836	39.120	-0.047	-0.047	0.000	0.000	0.000	0.000
215	C	269	LEU	0	-0.039	-0.012	34.384	0.003	0.003	0.000	0.000	0.000	0.000
216	C	270	ILE	0	-0.001	0.002	37.018	0.000	0.000	0.000	0.000	0.000	0.000
217	C	271	SER	0	-0.031	-0.017	34.554	0.003	0.003	0.000	0.000	0.000	0.000
218	C	272	GLU	-1	-0.745	-0.849	36.623	0.013	0.013	0.000	0.000	0.000	0.000
219	C	273	LYS	1	0.936	0.979	29.948	-0.052	-0.052	0.000	0.000	0.000	0.000
220	C	274	TYR	0	-0.015	-0.040	36.945	-0.001	-0.001	0.000	0.000	0.000	0.000
221	C	275	TYR	0	0.011	0.003	34.137	0.005	0.005	0.000	0.000	0.000	0.000
222	C	276	VAL	0	-0.024	-0.016	39.721	-0.006	-0.006	0.000	0.000	0.000	0.000
223	C	277	LEU	0	0.012	0.012	42.222	0.005	0.005	0.000	0.000	0.000	0.000
224	C	278	LYS	1	0.846	0.909	45.032	-0.066	-0.066	0.000	0.000	0.000	0.000
225	C	279	LYS	1	0.898	0.948	47.287	-0.035	-0.035	0.000	0.000	0.000	0.000
226	C	280	GLY	0	0.040	0.012	50.152	-0.002	-0.002	0.000	0.000	0.000	0.000
227	C	281	GLU	-1	-0.921	-0.940	46.774	0.064	0.064	0.000	0.000	0.000	0.000
228	C	282	LYS	1	0.829	0.898	46.688	-0.063	-0.063	0.000	0.000	0.000	0.000
229	C	283	PRO	0	0.065	0.035	42.197	0.001	0.001	0.000	0.000	0.000	0.000
230	C	284	TYR	0	-0.068	-0.044	36.843	0.002	0.002	0.000	0.000	0.000	0.000
231	C	285	ASP	-1	-0.824	-0.897	38.834	0.119	0.119	0.000	0.000	0.000	0.000
232	C	286	PRO	0	-0.020	0.005	39.961	0.004	0.004	0.000	0.000	0.000	0.000
233	C	287	PHE	0	-0.002	-0.025	41.663	0.000	0.000	0.000	0.000	0.000	0.000
234	C	288	ASP	-1	-0.796	-0.853	43.447	0.084	0.084	0.000	0.000	0.000	0.000
235	C	289	ARG	1	0.906	0.919	41.994	-0.108	-0.108	0.000	0.000	0.000	0.000
236	C	290	SER	0	-0.060	-0.039	45.518	0.001	0.001	0.000	0.000	0.000	0.000
237	C	291	HIS	0	-0.072	-0.036	41.435	-0.006	-0.006	0.000	0.000	0.000	0.000
238	C	292	LEU	0	-0.071	-0.023	40.859	0.005	0.005	0.000	0.000	0.000	0.000
239	C	293	LYS	1	0.886	0.942	44.250	-0.104	-0.104	0.000	0.000	0.000	0.000
240	C	294	LEU	0	0.018	0.006	44.439	0.007	0.007	0.000	0.000	0.000	0.000
241	C	295	PHE	0	-0.001	0.000	44.034	-0.003	-0.003	0.000	0.000	0.000	0.000
242	C	296	THR	0	0.007	0.005	45.231	0.003	0.003	0.000	0.000	0.000	0.000
243	C	297	ILE	0	-0.024	-0.006	42.099	-0.003	-0.003	0.000	0.000	0.000	0.000
244	C	298	LYS	1	0.889	0.929	45.271	-0.111	-0.111	0.000	0.000	0.000	0.000
245	C	299	TYR	0	0.053	0.034	40.094	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	300	VAL	0	-0.008	-0.006	44.974	-0.002	-0.002	0.000	0.000	0.000	0.000
247	C	301	ASP	-1	-0.716	-0.820	47.482	0.134	0.134	0.000	0.000	0.000	0.000
248	C	302	VAL	0	-0.053	-0.038	47.984	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	303	ASN	0	-0.122	-0.065	48.521	-0.007	-0.007	0.000	0.000	0.000	0.000
250	C	304	THR	0	-0.035	-0.061	50.989	-0.004	-0.004	0.000	0.000	0.000	0.000
251	C	305	ASN	0	-0.056	-0.024	52.462	-0.002	-0.002	0.000	0.000	0.000	0.000
252	C	306	GLU	-1	-0.869	-0.886	48.935	0.119	0.119	0.000	0.000	0.000	0.000
253	C	307	LEU	0	-0.022	-0.026	48.096	0.004	0.004	0.000	0.000	0.000	0.000
254	C	308	LEU	0	-0.008	0.011	44.003	0.002	0.002	0.000	0.000	0.000	0.000
255	C	309	LYS	1	0.819	0.905	38.578	-0.177	-0.177	0.000	0.000	0.000	0.000
256	C	310	SER	0	0.005	-0.001	44.505	-0.005	-0.005	0.000	0.000	0.000	0.000
257	C	311	GLU	-1	-0.830	-0.881	38.951	0.186	0.186	0.000	0.000	0.000	0.000
258	C	312	GLN	0	-0.025	-0.017	43.238	-0.005	-0.005	0.000	0.000	0.000	0.000
259	C	313	LEU	0	-0.004	0.004	38.361	0.006	0.006	0.000	0.000	0.000	0.000
260	C	314	LEU	0	0.025	0.015	40.788	-0.008	-0.008	0.000	0.000	0.000	0.000
261	C	315	THR	0	-0.007	-0.012	39.835	0.012	0.012	0.000	0.000	0.000	0.000
262	C	316	ALA	0	0.072	0.038	39.045	-0.007	-0.007	0.000	0.000	0.000	0.000
263	C	317	SER	0	-0.019	-0.017	40.211	-0.006	-0.006	0.000	0.000	0.000	0.000
264	C	318	GLU	-1	-0.773	-0.861	41.500	0.113	0.113	0.000	0.000	0.000	0.000
265	C	319	ARG	1	0.928	0.955	39.692	-0.123	-0.123	0.000	0.000	0.000	0.000
266	C	320	ASN	0	0.005	0.015	37.185	0.008	0.008	0.000	0.000	0.000	0.000
267	C	321	LEU	0	-0.041	-0.009	39.250	0.008	0.008	0.000	0.000	0.000	0.000
268	C	322	ASP	-1	-0.821	-0.910	37.580	0.175	0.175	0.000	0.000	0.000	0.000
269	C	323	PHE	0	-0.049	-0.046	38.256	0.004	0.004	0.000	0.000	0.000	0.000
270	C	324	ARG	1	0.864	0.945	31.619	-0.231	-0.231	0.000	0.000	0.000	0.000
271	C	325	ASP	-1	-0.777	-0.905	29.407	0.314	0.314	0.000	0.000	0.000	0.000
272	C	326	LEU	0	-0.077	-0.050	29.909	-0.002	-0.002	0.000	0.000	0.000	0.000
273	C	327	TYR	0	-0.031	-0.001	25.144	0.031	0.031	0.000	0.000	0.000	0.000
274	C	328	ASP	-1	-0.793	-0.878	25.099	0.356	0.356	0.000	0.000	0.000	0.000
275	C	329	PRO	0	-0.033	-0.015	22.914	-0.014	-0.014	0.000	0.000	0.000	0.000
276	C	330	ARG	1	0.864	0.901	25.569	-0.326	-0.326	0.000	0.000	0.000	0.000
277	C	331	ASP	-1	-0.738	-0.870	28.569	0.225	0.225	0.000	0.000	0.000	0.000
278	C	332	LYS	1	0.862	0.931	24.000	-0.382	-0.382	0.000	0.000	0.000	0.000
279	C	333	ALA	0	-0.008	0.003	30.707	-0.007	-0.007	0.000	0.000	0.000	0.000
280	C	334	LYS	1	0.748	0.884	33.931	-0.225	-0.225	0.000	0.000	0.000	0.000
281	C	335	LEU	0	0.004	-0.003	36.266	0.007	0.007	0.000	0.000	0.000	0.000
282	C	336	LEU	0	-0.030	-0.003	38.786	-0.003	-0.003	0.000	0.000	0.000	0.000
283	C	337	TYR	0	-0.055	-0.053	34.843	0.011	0.011	0.000	0.000	0.000	0.000
284	C	338	ASN	0	0.013	-0.027	33.155	-0.010	-0.010	0.000	0.000	0.000	0.000
285	C	339	ASN	0	-0.021	-0.018	33.362	-0.010	-0.010	0.000	0.000	0.000	0.000
286	C	340	LEU	0	0.017	0.017	36.244	-0.003	-0.003	0.000	0.000	0.000	0.000
287	C	341	ASP	-1	-0.761	-0.892	33.582	0.242	0.242	0.000	0.000	0.000	0.000
288	C	342	ALA	0	-0.051	-0.025	32.409	0.002	0.002	0.000	0.000	0.000	0.000
289	C	343	PHE	0	-0.017	-0.015	33.551	-0.001	-0.001	0.000	0.000	0.000	0.000
290	C	344	GLY	0	0.016	0.008	35.953	-0.012	-0.012	0.000	0.000	0.000	0.000
291	C	345	ILE	0	-0.053	-0.019	37.398	-0.007	-0.007	0.000	0.000	0.000	0.000
292	C	346	MET	0	0.010	0.016	34.374	0.006	0.006	0.000	0.000	0.000	0.000
293	C	347	ASP	-1	-0.861	-0.915	37.495	0.176	0.176	0.000	0.000	0.000	0.000
294	C	348	TYR	0	-0.045	-0.051	38.819	-0.008	-0.008	0.000	0.000	0.000	0.000
295	C	349	THR	0	0.012	0.009	38.023	0.010	0.010	0.000	0.000	0.000	0.000
296	C	350	LEU	0	0.019	0.014	38.768	-0.010	-0.010	0.000	0.000	0.000	0.000
297	C	351	THR	0	-0.018	-0.021	41.836	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	352	GLY	0	-0.009	-0.009	44.214	-0.006	-0.006	0.000	0.000	0.000	0.000
299	C	353	LYS	1	0.860	0.930	45.215	-0.128	-0.128	0.000	0.000	0.000	0.000
300	C	354	VAL	0	0.029	0.008	44.943	0.004	0.004	0.000	0.000	0.000	0.000
301	C	355	GLU	-1	-0.842	-0.867	48.211	0.096	0.096	0.000	0.000	0.000	0.000
302	C	356	ASP	-1	-0.770	-0.853	49.079	0.106	0.106	0.000	0.000	0.000	0.000
303	C	357	ASN	0	0.010	-0.011	50.831	-0.002	-0.002	0.000	0.000	0.000	0.000
304	C	358	HIS	1	0.817	0.897	51.894	-0.100	-0.100	0.000	0.000	0.000	0.000
305	C	359	ASP	-1	-0.772	-0.850	53.844	0.079	0.079	0.000	0.000	0.000	0.000
306	C	360	ASP	-1	-0.863	-0.950	50.909	0.098	0.098	0.000	0.000	0.000	0.000
307	C	361	THR	0	-0.099	-0.058	52.505	0.001	0.001	0.000	0.000	0.000	0.000
308	C	362	ASN	0	-0.057	-0.047	52.376	0.004	0.004	0.000	0.000	0.000	0.000
309	C	363	ARG	1	0.791	0.884	48.802	-0.104	-0.104	0.000	0.000	0.000	0.000
310	C	364	ILE	0	-0.028	-0.017	49.067	0.005	0.005	0.000	0.000	0.000	0.000
311	C	365	ILE	0	-0.004	-0.007	45.661	-0.002	-0.002	0.000	0.000	0.000	0.000
312	C	366	THR	0	-0.069	-0.052	47.210	0.005	0.005	0.000	0.000	0.000	0.000
313	C	367	VAL	0	0.000	-0.006	42.252	-0.001	-0.001	0.000	0.000	0.000	0.000
314	C	368	TYR	0	-0.014	-0.020	45.680	0.003	0.003	0.000	0.000	0.000	0.000
315	C	369	MET	0	-0.058	0.000	40.916	0.006	0.006	0.000	0.000	0.000	0.000
316	C	370	GLY	0	0.063	0.025	43.935	-0.007	-0.007	0.000	0.000	0.000	0.000
317	C	371	LYS	1	0.870	0.946	41.973	-0.155	-0.155	0.000	0.000	0.000	0.000
318	C	372	ARG	1	0.844	0.912	38.001	-0.198	-0.198	0.000	0.000	0.000	0.000

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