FMO DATABASE

FMODB ID: 8538Y

Calculation Name: 1ESC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ESC

Chain ID: A

ChEMBL ID:

UniProt ID: P22266

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	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	299
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4264385.47559
FMO2-HF: Nuclear repulsion	4150259.681541
FMO2-HF: Total energy	-114125.794048
FMO2-MP2: Total energy	-114461.113377

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
215.981	218.379	0.016	-1.072	-1.34	0.004

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -1.004

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	6	VAL	0	0.017	0.015	3.515	3.730	5.793	0.009	-0.954	-1.117	0.004
4	A	7	PRO	0	0.011	0.020	5.492	-4.098	-4.098	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.022	-0.022	8.803	-0.975	-0.975	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.019	-0.012	11.561	-0.500	-0.500	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.018	0.007	14.212	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.022	0.002	17.839	-0.410	-0.410	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.048	0.021	21.341	0.125	0.125	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.744	-0.838	24.582	10.492	10.492	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.007	-0.045	27.040	0.356	0.356	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.033	-0.039	27.789	0.009	0.009	0.000	0.000	0.000	0.000
13	A	16	THR	0	0.010	0.019	21.530	0.275	0.275	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.027	0.042	23.588	0.343	0.343	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.039	-0.037	24.511	0.451	0.451	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.024	0.022	27.430	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.004	-0.010	30.885	-0.109	-0.109	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.027	-0.013	26.748	-0.201	-0.201	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.007	0.016	29.629	0.066	0.066	0.000	0.000	0.000	0.000
20	A	23	PRO	0	-0.027	-0.030	27.086	0.034	0.034	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.065	0.023	27.544	0.326	0.326	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.043	-0.010	23.206	-0.220	-0.220	0.000	0.000	0.000	0.000
23	A	26	ASN	0	-0.004	-0.019	25.848	0.011	0.011	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.068	-0.050	28.407	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.909	-0.951	31.719	8.697	8.697	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.041	-0.014	30.259	0.143	0.143	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.832	-0.926	31.775	9.538	9.538	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.968	0.973	26.216	-11.940	-11.940	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.051	0.048	29.679	0.213	0.213	0.000	0.000	0.000	0.000
30	A	33	TRP	0	-0.022	-0.017	31.832	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.118	-0.049	24.231	-0.330	-0.330	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.018	-0.020	30.001	0.064	0.064	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.008	0.003	22.919	0.137	0.137	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.014	0.010	25.623	0.008	0.008	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.934	0.942	23.289	-10.790	-10.790	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.886	-0.921	21.167	14.149	14.149	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.017	-0.018	21.180	-0.176	-0.176	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.011	-0.026	19.440	0.639	0.639	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.033	0.027	17.373	0.520	0.520	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.006	0.025	16.101	1.086	1.086	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.027	-0.022	16.202	0.725	0.725	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.004	-0.004	15.366	0.308	0.308	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.016	-0.008	10.994	1.012	1.012	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.859	0.911	11.484	-13.914	-13.914	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.006	-0.008	12.756	0.338	0.338	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.005	0.004	9.772	0.087	0.087	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.029	0.035	8.415	1.166	1.166	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-1.021	-0.992	9.113	18.320	18.320	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.840	0.915	10.662	-18.122	-18.122	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.051	-0.031	7.312	0.201	0.201	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.036	-0.002	5.257	3.479	3.479	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.026	-0.022	3.402	-3.118	-2.685	0.008	-0.102	-0.339	0.000
53	A	56	LEU	0	0.010	0.005	5.122	3.205	3.107	-0.001	-0.016	0.116	0.000
54	A	57	ASP	-1	-0.960	-0.974	7.371	29.911	29.911	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.012	-0.023	8.735	-0.644	-0.644	0.000	0.000	0.000	0.000
56	A	59	GLN	0	0.019	0.018	11.876	-1.748	-1.748	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.021	-0.017	14.289	-1.110	-1.110	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.773	-0.860	17.079	14.857	14.857	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.072	-0.047	19.495	-0.534	-0.534	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.027	-0.002	22.430	-0.697	-0.697	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.028	-0.004	27.932	-0.074	-0.074	0.000	0.000	0.000	0.000
62	A	66	GLY	0	-0.033	-0.026	31.017	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.012	0.021	28.874	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.020	-0.024	30.859	-0.057	-0.057	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.012	0.012	28.522	0.273	0.273	0.000	0.000	0.000	0.000
66	A	70	HIS	1	1.024	1.008	29.042	-8.745	-8.745	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.041	0.000	29.884	0.065	0.065	0.000	0.000	0.000	0.000
68	A	72	PHE	0	0.033	0.014	21.279	0.194	0.194	0.000	0.000	0.000	0.000
69	A	73	TRP	0	0.043	0.005	26.456	0.531	0.531	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.972	-0.970	28.986	8.735	8.735	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.849	0.893	30.829	-8.750	-8.750	0.000	0.000	0.000	0.000
72	A	76	GLN	0	-0.041	-0.007	30.593	0.037	0.037	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.884	-0.932	33.000	8.231	8.231	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.089	-0.057	32.171	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.008	-0.012	35.982	-0.217	-0.217	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.003	-0.023	39.077	0.066	0.066	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.025	0.000	40.330	-0.185	-0.185	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.100	-0.029	35.897	0.009	0.009	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.085	0.035	35.884	0.014	0.014	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.866	-0.906	34.748	8.642	8.642	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.052	-0.038	28.714	0.210	0.210	0.000	0.000	0.000	0.000
82	A	86	PRO	0	0.012	-0.006	26.988	-0.256	-0.256	0.000	0.000	0.000	0.000
83	A	87	PRO	0	0.029	0.028	27.176	0.082	0.082	0.000	0.000	0.000	0.000
84	A	88	GLN	0	0.026	0.001	23.573	0.768	0.768	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.025	0.001	22.548	0.646	0.646	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.925	-0.959	21.875	12.727	12.727	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.085	-0.039	19.095	0.281	0.281	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.065	-0.018	17.158	1.063	1.063	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.931	0.963	14.261	-21.954	-21.954	0.000	0.000	0.000	0.000
90	A	94	GLN	0	-0.008	-0.009	15.498	0.446	0.446	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.897	-0.950	10.755	26.841	26.841	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.020	-0.012	10.553	2.170	2.170	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.034	-0.002	5.345	-1.682	-1.682	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.036	0.007	9.947	-0.858	-0.858	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.040	0.021	11.852	-0.285	-0.285	0.000	0.000	0.000	0.000
96	A	100	VAL	0	0.014	0.008	14.710	-0.475	-0.475	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.083	0.031	17.455	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.029	0.016	21.128	0.043	0.043	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.030	-0.018	24.701	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.094	0.036	27.250	0.053	0.053	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.026	0.010	30.661	-0.327	-0.327	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.015	-0.020	32.083	-0.501	-0.501	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.043	-0.014	33.399	-0.149	-0.149	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.014	0.006	35.095	-0.214	-0.214	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.007	0.008	36.704	-0.253	-0.253	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.039	-0.001	36.330	-0.216	-0.216	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.005	-0.036	38.020	-0.070	-0.070	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.867	0.911	39.552	-7.249	-7.249	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.000	0.005	40.213	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.015	-0.004	39.263	-0.161	-0.161	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.864	0.916	42.319	-7.411	-7.411	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.039	-0.006	45.482	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.055	-0.026	46.109	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.007	-0.019	46.738	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.844	-0.940	48.688	5.933	5.933	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.993	-0.999	48.316	6.193	6.193	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.015	-0.025	42.612	0.094	0.094	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.761	0.889	46.449	-6.037	-6.037	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.904	0.968	48.970	-6.144	-6.144	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.067	-0.039	47.256	0.120	0.120	0.000	0.000	0.000	0.000
121	A	125	SER	0	0.020	0.011	43.086	0.044	0.044	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.003	-0.007	39.051	0.007	0.007	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.036	0.031	37.371	0.275	0.275	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.054	0.039	36.734	-0.261	-0.261	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.030	-0.002	39.751	0.058	0.058	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.868	-0.921	41.919	6.724	6.724	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.048	0.023	44.906	0.138	0.138	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.029	0.013	45.228	0.012	0.012	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.804	-0.917	47.304	5.850	5.850	0.000	0.000	0.000	0.000
130	A	134	GLY	0	-0.054	-0.035	51.171	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.959	-0.970	52.213	5.551	5.551	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.914	-0.951	53.651	5.522	5.522	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.033	-0.022	54.316	0.068	0.068	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.058	0.034	51.561	0.036	0.036	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.016	-0.026	51.930	0.074	0.074	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.854	0.916	54.160	-5.551	-5.551	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.025	0.006	49.292	0.110	0.110	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.873	-0.918	50.354	5.544	5.544	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.066	0.044	48.215	0.026	0.026	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.034	0.017	46.008	0.032	0.032	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.002	0.009	47.955	0.098	0.098	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.136	-0.087	49.927	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.042	-0.018	52.711	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.856	-0.931	51.819	5.915	5.915	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.015	-0.004	48.301	0.121	0.121	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.914	0.965	47.075	-5.926	-5.926	0.000	0.000	0.000	0.000
147	A	152	GLN	0	0.000	0.001	47.065	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	153	TRP	0	0.018	0.019	41.867	0.153	0.153	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.010	-0.023	41.647	0.198	0.198	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.894	-0.957	41.773	7.102	7.102	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.882	-0.930	42.362	6.978	6.978	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.112	-0.057	39.637	0.301	0.301	0.000	0.000	0.000	0.000
153	A	158	PHE	0	-0.008	-0.027	35.896	0.289	0.289	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.944	-0.955	37.153	7.682	7.682	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.934	0.973	36.528	-8.161	-8.161	0.000	0.000	0.000	0.000
156	A	161	VAL	0	-0.069	-0.029	32.651	0.279	0.279	0.000	0.000	0.000	0.000
157	A	162	GLY	0	-0.007	-0.014	32.621	0.321	0.321	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.026	0.022	32.506	0.241	0.241	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.845	-0.949	31.769	9.364	9.364	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.034	-0.025	27.479	0.377	0.377	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.896	-0.930	27.182	10.214	10.214	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.785	-0.855	27.458	10.437	10.437	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.075	-0.044	23.795	0.360	0.360	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.056	-0.032	22.126	0.697	0.697	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.865	-0.938	22.940	12.228	12.228	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.748	0.840	24.168	-10.509	-10.509	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.033	-0.002	18.447	0.462	0.462	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.033	0.011	19.619	0.715	0.715	0.000	0.000	0.000	0.000
169	A	174	TYR	0	-0.091	-0.034	20.439	0.343	0.343	0.000	0.000	0.000	0.000
170	A	175	PHE	0	-0.041	-0.031	20.452	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.036	-0.008	15.331	0.604	0.604	0.000	0.000	0.000	0.000
172	A	177	PRO	0	-0.017	-0.010	16.545	0.202	0.202	0.000	0.000	0.000	0.000
173	A	178	ASP	-1	-0.944	-0.965	11.901	22.792	22.792	0.000	0.000	0.000	0.000
174	A	179	ALA	0	-0.067	-0.018	12.337	1.870	1.870	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.944	0.975	10.779	-25.915	-25.915	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.848	0.934	14.074	-14.768	-14.768	0.000	0.000	0.000	0.000
177	A	182	VAL	0	0.049	0.028	15.425	-0.368	-0.368	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.008	0.013	18.262	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.062	-0.053	20.472	-0.097	-0.097	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.023	0.006	22.954	-0.393	-0.393	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.062	-0.066	26.344	0.140	0.140	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.006	-0.008	28.403	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.868	0.957	30.386	-8.352	-8.352	0.000	0.000	0.000	0.000
184	A	189	LEU	0	0.015	0.003	33.889	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	190	VAL	0	-0.017	-0.014	36.505	-0.108	-0.108	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.010	0.003	39.109	0.116	0.116	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.947	-0.979	40.123	7.127	7.127	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.815	-0.834	42.082	6.393	6.393	0.000	0.000	0.000	0.000
189	A	194	THR	0	0.010	-0.013	44.498	0.046	0.046	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.046	-0.093	45.805	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.904	0.925	40.931	-7.345	-7.345	0.000	0.000	0.000	0.000
192	A	197	CYS	0	-0.146	-0.071	38.129	-0.077	-0.077	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.026	0.001	45.463	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.063	-0.010	46.600	-0.166	-0.166	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.062	0.027	46.083	0.106	0.106	0.000	0.000	0.000	0.000
196	A	201	ALA	0	-0.002	-0.003	41.328	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.006	-0.019	41.517	-0.085	-0.085	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.015	-0.009	42.661	0.149	0.149	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.027	0.010	41.470	-0.081	-0.081	0.000	0.000	0.000	0.000
200	A	205	THR	0	-0.056	-0.026	45.162	-0.118	-0.118	0.000	0.000	0.000	0.000
201	A	206	GLN	0	0.054	0.027	46.194	-0.079	-0.079	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.025	-0.007	45.674	0.094	0.094	0.000	0.000	0.000	0.000
203	A	208	PRO	0	-0.010	0.002	41.477	0.073	0.073	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.005	-0.013	39.358	0.157	0.157	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.004	0.004	44.241	-0.083	-0.083	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.772	-0.875	47.158	6.267	6.267	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.048	-0.012	44.326	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	213	PRO	0	0.053	0.050	48.619	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	214	GLN	0	0.012	-0.017	48.458	0.140	0.140	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.925	-0.970	49.354	5.981	5.981	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.069	0.025	47.778	0.051	0.051	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.041	-0.015	44.171	0.158	0.158	0.000	0.000	0.000	0.000
213	A	218	PRO	0	0.055	0.019	43.846	0.197	0.197	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.067	-0.036	44.224	0.109	0.109	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.028	0.018	41.378	0.160	0.160	0.000	0.000	0.000	0.000
216	A	221	ASP	-1	-0.769	-0.876	38.744	8.063	8.063	0.000	0.000	0.000	0.000
217	A	222	GLN	0	-0.053	-0.002	39.042	0.339	0.339	0.000	0.000	0.000	0.000
218	A	223	ILE	0	0.017	-0.002	38.946	0.168	0.168	0.000	0.000	0.000	0.000
219	A	224	GLN	0	0.011	-0.019	33.078	0.027	0.027	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.818	0.899	34.875	-8.034	-8.034	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.926	0.970	34.982	-7.316	-7.316	0.000	0.000	0.000	0.000
222	A	227	LEU	0	0.007	0.018	32.279	0.142	0.142	0.000	0.000	0.000	0.000
223	A	228	ASN	0	-0.039	-0.027	29.978	0.555	0.555	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.854	-0.915	30.811	9.035	9.035	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.043	-0.023	32.113	0.173	0.173	0.000	0.000	0.000	0.000
226	A	231	MET	0	-0.005	-0.004	26.844	0.095	0.095	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.897	0.957	27.381	-9.769	-9.769	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.908	0.954	27.619	-8.919	-8.919	0.000	0.000	0.000	0.000
229	A	234	ALA	0	0.035	0.032	28.160	0.121	0.121	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.014	0.001	23.553	0.230	0.230	0.000	0.000	0.000	0.000
231	A	236	ALA	0	-0.047	-0.026	24.345	0.375	0.375	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.919	-0.971	25.874	10.257	10.257	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.000	0.007	25.157	-0.110	-0.110	0.000	0.000	0.000	0.000
234	A	239	GLY	0	-0.078	-0.035	21.868	0.464	0.464	0.000	0.000	0.000	0.000
235	A	240	ALA	0	-0.065	-0.012	19.658	0.781	0.781	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.870	-0.942	17.405	15.633	15.633	0.000	0.000	0.000	0.000
237	A	242	PHE	0	-0.028	-0.035	19.981	-0.242	-0.242	0.000	0.000	0.000	0.000
238	A	243	VAL	0	-0.015	-0.002	19.643	0.024	0.024	0.000	0.000	0.000	0.000
239	A	244	ASP	-1	-0.811	-0.926	22.611	9.922	9.922	0.000	0.000	0.000	0.000
240	A	245	LEU	0	0.008	-0.004	23.851	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	246	TYR	0	-0.019	0.010	27.237	-0.241	-0.241	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.025	-0.022	29.464	-0.298	-0.298	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.014	0.005	29.054	-0.214	-0.214	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.005	-0.015	28.961	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	250	GLY	0	-0.007	-0.013	31.647	-0.209	-0.209	0.000	0.000	0.000	0.000
246	A	251	ALA	0	0.002	0.017	34.368	-0.267	-0.267	0.000	0.000	0.000	0.000
247	A	252	ASN	0	-0.090	-0.071	31.869	0.131	0.131	0.000	0.000	0.000	0.000
248	A	253	THR	0	-0.003	-0.006	33.669	0.084	0.084	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.041	0.013	36.104	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.801	-0.848	37.248	7.632	7.632	0.000	0.000	0.000	0.000
251	A	257	GLY	0	0.031	-0.003	38.982	0.038	0.038	0.000	0.000	0.000	0.000
252	A	258	ALA	0	-0.013	-0.004	38.431	0.084	0.084	0.000	0.000	0.000	0.000
253	A	259	ASP	-1	-0.903	-0.939	35.068	8.448	8.448	0.000	0.000	0.000	0.000
254	A	260	ARG	1	0.747	0.887	34.162	-7.560	-7.560	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.031	0.002	31.584	0.120	0.120	0.000	0.000	0.000	0.000
256	A	262	ILE	0	-0.009	0.007	31.468	0.315	0.315	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.017	-0.013	34.115	-0.227	-0.227	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.015	-0.012	36.288	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	265	LEU	0	-0.016	-0.024	39.448	0.123	0.123	0.000	0.000	0.000	0.000
260	A	266	LEU	0	0.021	-0.019	41.221	0.078	0.078	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.866	-0.896	38.602	7.723	7.723	0.000	0.000	0.000	0.000
262	A	268	ASP	-1	-0.918	-0.963	40.028	7.325	7.325	0.000	0.000	0.000	0.000
263	A	269	SER	0	-0.051	-0.035	34.773	0.193	0.193	0.000	0.000	0.000	0.000
264	A	270	GLN	0	-0.056	-0.076	30.758	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.043	-0.022	33.544	0.024	0.024	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.866	-0.969	35.794	7.321	7.321	0.000	0.000	0.000	0.000
267	A	273	LEU	0	-0.016	0.006	38.242	0.091	0.091	0.000	0.000	0.000	0.000
268	A	274	LEU	0	-0.057	-0.030	40.382	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	275	GLY	0	0.031	0.011	43.380	0.018	0.018	0.000	0.000	0.000	0.000
270	A	276	THR	0	-0.085	-0.049	42.464	-0.183	-0.183	0.000	0.000	0.000	0.000
271	A	277	LYS	1	0.918	1.011	37.612	-7.717	-7.717	0.000	0.000	0.000	0.000
272	A	278	ILE	0	-0.011	0.012	37.873	-0.192	-0.192	0.000	0.000	0.000	0.000
273	A	279	PRO	0	0.091	0.063	38.441	0.172	0.172	0.000	0.000	0.000	0.000
274	A	280	TRP	0	0.001	0.038	31.598	0.247	0.247	0.000	0.000	0.000	0.000
275	A	281	TYR	0	0.008	0.006	35.993	0.167	0.167	0.000	0.000	0.000	0.000
276	A	282	ALA	0	0.004	0.017	36.726	0.073	0.073	0.000	0.000	0.000	0.000
277	A	283	HIS	0	0.027	0.039	31.349	0.310	0.310	0.000	0.000	0.000	0.000
278	A	284	PRO	0	-0.010	-0.023	28.426	-0.223	-0.223	0.000	0.000	0.000	0.000
279	A	285	ASN	0	0.010	0.017	30.583	0.223	0.223	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.793	-0.902	28.158	10.214	10.214	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.953	0.981	27.238	-8.810	-8.810	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.026	0.005	27.504	0.247	0.247	0.000	0.000	0.000	0.000
283	A	289	ARG	1	0.817	0.915	22.689	-11.388	-11.388	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.875	-0.945	23.023	11.973	11.973	0.000	0.000	0.000	0.000
285	A	291	ILE	0	-0.036	-0.012	22.712	0.440	0.440	0.000	0.000	0.000	0.000
286	A	292	GLN	0	-0.019	-0.001	23.055	0.304	0.304	0.000	0.000	0.000	0.000
287	A	293	ALA	0	0.043	0.023	19.244	0.451	0.451	0.000	0.000	0.000	0.000
288	A	294	LYS	1	0.874	0.951	18.479	-12.417	-12.417	0.000	0.000	0.000	0.000
289	A	295	GLN	0	-0.016	-0.011	18.985	0.389	0.389	0.000	0.000	0.000	0.000
290	A	296	VAL	0	-0.009	-0.009	16.787	0.294	0.294	0.000	0.000	0.000	0.000
291	A	297	ALA	0	0.031	0.013	14.744	0.778	0.778	0.000	0.000	0.000	0.000
292	A	298	ASP	-1	-0.882	-0.941	14.670	15.111	15.111	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.883	0.946	15.856	-13.834	-13.834	0.000	0.000	0.000	0.000
294	A	300	ILE	0	0.010	-0.005	10.821	0.405	0.405	0.000	0.000	0.000	0.000
295	A	301	GLU	-1	-0.850	-0.935	11.555	20.847	20.847	0.000	0.000	0.000	0.000
296	A	302	GLU	-1	-1.019	-1.018	12.328	16.183	16.183	0.000	0.000	0.000	0.000
297	A	303	ILE	0	-0.023	-0.009	12.172	0.344	0.344	0.000	0.000	0.000	0.000
298	A	304	LEU	0	-0.096	-0.031	7.170	0.946	0.946	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.082	-0.021	9.060	2.990	2.990	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)