FMO DATABASE

FMODB ID: JLJ69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4278596.18149
FMO2-HF: Nuclear repulsion	4164465.390576
FMO2-HF: Total energy	-114130.790914
FMO2-MP2: Total energy	-114465.661518

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.
207.592	209.655	0.002	-0.718	-1.346	0.002

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 : -0.958 / q_NPA : -0.995

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	0.050	0.015	3.895	4.785	6.257	-0.007	-0.537	-0.929	0.002
4	A	7	PRO	0	-0.075	-0.008	6.192	-5.172	-5.172	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.020	-0.020	9.145	-1.290	-1.290	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.021	-0.009	12.148	-0.738	-0.738	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.016	0.001	14.277	-0.345	-0.345	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.035	0.015	18.579	-0.551	-0.551	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.031	-0.002	22.225	0.027	0.027	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.743	-0.841	25.545	10.529	10.529	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.018	-0.027	27.588	0.369	0.369	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.059	-0.049	27.876	0.014	0.014	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.011	0.010	21.968	0.047	0.047	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.016	0.011	23.856	0.329	0.329	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.001	-0.016	24.589	0.434	0.434	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.007	0.013	27.432	-0.151	-0.151	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.026	0.000	30.940	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.000	-0.002	26.813	-0.213	-0.213	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.024	0.002	29.896	0.045	0.045	0.000	0.000	0.000	0.000
20	A	23	PRO	0	-0.031	-0.025	27.578	0.043	0.043	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.033	0.022	27.699	0.333	0.333	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.026	-0.033	23.569	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	26	ASN	0	-0.031	-0.037	26.132	0.009	0.009	0.000	0.000	0.000	0.000
24	A	27	GLN	0	0.005	0.005	28.690	-0.123	-0.123	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.913	-0.938	31.860	8.601	8.601	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.063	-0.036	30.749	0.105	0.105	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.825	-0.922	31.895	9.961	9.961	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.953	0.954	25.973	-12.233	-12.233	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.008	0.028	30.104	0.166	0.166	0.000	0.000	0.000	0.000
30	A	33	TRP	0	-0.003	-0.018	31.909	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.118	-0.051	24.966	-0.337	-0.337	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.040	-0.038	30.132	0.047	0.047	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.027	0.037	22.623	-0.335	-0.335	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.028	0.016	25.813	0.016	0.016	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.810	0.890	23.415	-10.890	-10.890	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.825	-0.882	20.474	14.726	14.726	0.000	0.000	0.000	0.000
37	A	40	ASN	0	0.010	0.009	20.893	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.042	-0.003	19.461	0.694	0.694	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.006	0.010	17.440	0.598	0.598	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.004	0.037	16.135	1.148	1.148	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.007	-0.004	16.241	0.790	0.790	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.015	0.014	15.502	0.278	0.278	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.003	-0.019	11.220	1.266	1.266	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.765	0.860	11.639	-14.415	-14.415	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.012	-0.004	13.045	0.172	0.172	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.033	-0.015	9.594	0.295	0.295	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.007	0.017	8.213	1.452	1.452	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.986	-0.985	8.987	18.568	18.568	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.768	0.857	10.605	-18.774	-18.774	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.025	-0.008	6.878	0.428	0.428	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.036	-0.016	4.649	4.455	4.525	-0.001	-0.005	-0.064	0.000
52	A	55	THR	0	-0.012	-0.009	3.417	-3.635	-3.126	0.012	-0.146	-0.375	0.000
53	A	56	LEU	0	0.002	0.003	5.234	3.722	3.644	-0.001	-0.015	0.095	0.000
54	A	57	ASP	-1	-0.850	-0.921	7.620	28.901	28.901	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.022	-0.016	8.983	-1.042	-1.042	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.061	-0.030	10.949	-3.157	-3.157	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.010	-0.010	14.418	-1.393	-1.393	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.763	-0.859	17.267	15.031	15.031	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.018	-0.003	19.855	-0.648	-0.648	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.034	-0.020	22.875	-0.828	-0.828	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.020	-0.001	28.623	-0.111	-0.111	0.000	0.000	0.000	0.000
62	A	66	GLY	0	-0.035	-0.024	31.677	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.013	0.018	29.821	-0.195	-0.195	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.012	-0.008	31.824	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.004	0.004	28.569	0.291	0.291	0.000	0.000	0.000	0.000
66	A	70	HIS	1	0.913	0.933	29.398	-8.820	-8.820	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.028	0.002	30.807	0.101	0.101	0.000	0.000	0.000	0.000
68	A	72	PHE	0	0.020	0.004	21.363	0.240	0.240	0.000	0.000	0.000	0.000
69	A	73	TRP	0	-0.003	-0.008	26.663	0.546	0.546	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.884	-0.926	29.106	8.926	8.926	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.817	0.884	31.409	-8.799	-8.799	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.011	0.007	30.722	0.070	0.070	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.943	-0.967	33.347	8.277	8.277	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.026	-0.016	32.448	0.060	0.060	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.004	-0.008	36.530	-0.251	-0.251	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.053	-0.037	39.481	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.016	0.026	41.084	-0.174	-0.174	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.079	-0.033	37.130	0.018	0.018	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.013	0.002	35.915	0.119	0.119	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.840	-0.909	35.082	8.544	8.544	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.020	0.004	29.207	0.230	0.230	0.000	0.000	0.000	0.000
82	A	86	PRO	0	0.001	-0.018	27.138	-0.207	-0.207	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.009	0.023	27.419	0.077	0.077	0.000	0.000	0.000	0.000
84	A	88	GLN	0	0.022	0.011	24.067	0.828	0.828	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.007	-0.003	22.534	0.594	0.594	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.867	-0.947	21.806	12.740	12.740	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.061	-0.028	19.765	0.204	0.204	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.059	-0.013	17.152	1.147	1.147	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.815	0.891	13.130	-23.909	-23.909	0.000	0.000	0.000	0.000
90	A	94	GLN	0	0.022	-0.001	14.954	0.381	0.381	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.825	-0.888	10.191	26.339	26.339	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.009	-0.017	9.883	2.565	2.565	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.072	0.026	4.362	-2.903	-2.813	-0.001	-0.015	-0.073	0.000
94	A	98	LEU	0	-0.047	0.000	9.954	-1.192	-1.192	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.010	-0.004	12.143	-0.910	-0.910	0.000	0.000	0.000	0.000
96	A	100	VAL	0	0.003	-0.004	15.215	-0.438	-0.438	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.069	0.029	18.069	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	102	SER	0	0.000	-0.005	21.712	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.027	0.011	25.377	-0.153	-0.153	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.108	0.033	28.161	0.042	0.042	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.006	0.010	31.556	-0.345	-0.345	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.046	-0.036	32.737	-0.544	-0.544	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.060	-0.036	33.948	-0.176	-0.176	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.011	-0.005	35.714	-0.207	-0.207	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.034	0.028	37.512	-0.266	-0.266	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.018	-0.018	37.068	-0.216	-0.216	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.005	-0.024	38.160	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.879	0.916	39.889	-7.316	-7.316	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.012	0.004	40.643	-0.212	-0.212	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.002	-0.005	38.957	-0.180	-0.180	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.852	0.926	43.050	-7.426	-7.426	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.013	-0.001	45.949	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.067	-0.022	46.299	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.004	-0.024	46.591	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.806	-0.918	48.620	6.024	6.024	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.928	-0.961	47.907	6.197	6.197	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.029	-0.022	42.195	0.052	0.052	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.812	0.900	46.530	-6.103	-6.103	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.776	0.901	49.233	-6.253	-6.253	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.023	-0.023	47.528	0.142	0.142	0.000	0.000	0.000	0.000
121	A	125	SER	0	-0.003	-0.003	43.223	0.038	0.038	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.009	-0.008	39.108	0.021	0.021	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.006	0.030	37.975	0.249	0.249	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.020	0.009	37.017	-0.225	-0.225	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.029	0.022	40.307	0.046	0.046	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.883	-0.935	42.825	6.885	6.885	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.040	0.016	45.534	0.140	0.140	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.041	0.006	46.300	0.024	0.024	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.864	-0.935	47.955	5.876	5.876	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.001	0.000	51.768	0.031	0.031	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.951	-0.975	53.304	5.593	5.593	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.847	-0.942	54.283	5.606	5.606	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.032	-0.006	54.279	0.113	0.113	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.035	0.024	51.326	0.044	0.044	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.045	-0.041	52.060	0.065	0.065	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.830	0.919	54.569	-5.591	-5.591	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.062	0.024	49.769	0.095	0.095	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.864	-0.915	50.827	5.604	5.604	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.005	0.008	49.285	0.041	0.041	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.012	-0.008	46.224	0.051	0.051	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.027	0.031	48.417	0.093	0.093	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.121	-0.079	50.418	-0.102	-0.102	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.007	0.011	53.430	-0.071	-0.071	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.874	-0.939	52.126	5.963	5.963	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.026	0.008	48.956	0.119	0.119	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.888	0.934	47.374	-5.898	-5.898	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.054	-0.023	46.998	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	153	TRP	0	0.060	0.036	42.485	0.145	0.145	0.000	0.000	0.000	0.000
149	A	154	LEU	0	0.003	-0.006	42.243	0.198	0.198	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.834	-0.897	42.191	7.333	7.333	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.895	-0.947	42.260	7.081	7.081	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.052	-0.017	39.738	0.335	0.335	0.000	0.000	0.000	0.000
153	A	158	PHE	0	-0.021	-0.036	37.059	0.274	0.274	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.955	-0.960	37.368	7.853	7.853	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.846	0.915	37.158	-8.140	-8.140	0.000	0.000	0.000	0.000
156	A	161	VAL	0	-0.040	-0.020	33.056	0.283	0.283	0.000	0.000	0.000	0.000
157	A	162	GLY	0	-0.002	0.002	32.802	0.340	0.340	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.034	0.015	32.399	0.288	0.288	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.759	-0.881	31.935	9.482	9.482	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.020	-0.020	27.786	0.418	0.418	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.948	-0.961	27.524	10.254	10.254	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.827	-0.899	27.642	10.439	10.439	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.054	-0.027	24.230	0.350	0.350	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.008	-0.005	22.366	0.687	0.687	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.863	-0.915	22.476	12.732	12.732	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.762	0.866	23.557	-10.557	-10.557	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.027	-0.020	18.298	0.434	0.434	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.014	0.013	19.127	0.767	0.767	0.000	0.000	0.000	0.000
169	A	174	TYR	0	-0.080	-0.036	19.911	0.220	0.220	0.000	0.000	0.000	0.000
170	A	175	PHE	0	-0.041	-0.028	20.112	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.022	-0.008	14.977	0.720	0.720	0.000	0.000	0.000	0.000
172	A	177	PRO	0	-0.010	0.009	16.083	0.123	0.123	0.000	0.000	0.000	0.000
173	A	178	ASP	-1	-0.949	-0.979	11.421	22.901	22.901	0.000	0.000	0.000	0.000
174	A	179	ALA	0	-0.043	-0.005	12.213	1.657	1.657	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.863	0.928	10.518	-27.411	-27.411	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.840	0.922	14.055	-15.124	-15.124	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.001	-0.002	16.077	-0.376	-0.376	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.014	0.003	19.062	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.040	-0.031	21.103	-0.075	-0.075	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.027	0.012	23.704	-0.392	-0.392	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.065	-0.070	27.013	0.138	0.138	0.000	0.000	0.000	0.000
182	A	187	PRO	0	0.003	-0.008	28.059	-0.140	-0.140	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.769	0.873	30.479	-8.369	-8.369	0.000	0.000	0.000	0.000
184	A	189	LEU	0	0.007	-0.008	34.093	-0.076	-0.076	0.000	0.000	0.000	0.000
185	A	190	VAL	0	-0.014	-0.013	36.543	-0.136	-0.136	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.020	0.001	39.065	0.107	0.107	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.822	-0.921	39.974	7.562	7.562	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.850	-0.899	42.081	6.502	6.502	0.000	0.000	0.000	0.000
189	A	194	THR	0	0.000	-0.019	44.076	0.014	0.014	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.034	-0.036	45.314	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.858	0.930	40.762	-7.448	-7.448	0.000	0.000	0.000	0.000
192	A	197	CYS	0	-0.095	-0.039	37.957	-0.078	-0.078	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.026	-0.011	45.415	-0.052	-0.052	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.051	-0.015	46.448	-0.176	-0.176	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.018	0.013	45.761	0.138	0.138	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.037	0.018	40.933	0.011	0.011	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.036	-0.021	41.069	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.007	-0.008	42.106	0.158	0.158	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.043	-0.014	40.826	-0.152	-0.152	0.000	0.000	0.000	0.000
200	A	205	THR	0	-0.019	-0.021	45.074	-0.158	-0.158	0.000	0.000	0.000	0.000
201	A	206	GLN	0	-0.038	-0.012	46.474	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	207	LEU	0	0.007	0.010	45.799	0.117	0.117	0.000	0.000	0.000	0.000
203	A	208	PRO	0	-0.020	-0.006	41.184	0.057	0.057	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.016	-0.009	39.036	0.177	0.177	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.019	-0.014	44.119	-0.084	-0.084	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.763	-0.848	47.166	6.354	6.354	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.026	0.001	44.108	-0.074	-0.074	0.000	0.000	0.000	0.000
208	A	213	PRO	0	0.011	0.019	48.332	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	214	GLN	0	-0.016	-0.020	47.914	0.122	0.122	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.895	-0.961	49.092	6.157	6.157	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.070	0.024	48.097	0.060	0.060	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.027	-0.003	43.735	0.170	0.170	0.000	0.000	0.000	0.000
213	A	218	PRO	0	0.025	0.003	43.714	0.190	0.190	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.029	-0.008	44.085	0.119	0.119	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.017	0.003	41.417	0.153	0.153	0.000	0.000	0.000	0.000
216	A	221	ASP	-1	-0.756	-0.821	38.802	8.213	8.213	0.000	0.000	0.000	0.000
217	A	222	GLN	0	-0.008	-0.003	39.160	0.316	0.316	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.012	0.002	39.296	0.163	0.163	0.000	0.000	0.000	0.000
219	A	224	GLN	0	0.040	0.011	33.586	0.018	0.018	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.789	0.881	35.095	-8.302	-8.302	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.835	0.905	35.362	-7.402	-7.402	0.000	0.000	0.000	0.000
222	A	227	LEU	0	-0.005	0.006	32.691	0.128	0.128	0.000	0.000	0.000	0.000
223	A	228	ASN	0	-0.005	-0.026	30.086	0.527	0.527	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.829	-0.899	30.966	9.128	9.128	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.022	-0.006	32.335	0.178	0.178	0.000	0.000	0.000	0.000
226	A	231	MET	0	-0.031	-0.011	27.348	0.075	0.075	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.867	0.935	27.643	-10.272	-10.272	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.797	0.870	28.096	-9.363	-9.363	0.000	0.000	0.000	0.000
229	A	234	ALA	0	0.076	0.038	28.827	0.196	0.196	0.000	0.000	0.000	0.000
230	A	235	ALA	0	-0.003	-0.001	23.891	0.278	0.278	0.000	0.000	0.000	0.000
231	A	236	ALA	0	-0.014	-0.003	24.376	0.387	0.387	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.872	-0.920	25.963	10.254	10.254	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.044	0.034	25.185	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	239	GLY	0	-0.042	-0.014	22.181	0.542	0.542	0.000	0.000	0.000	0.000
235	A	240	ALA	0	-0.055	-0.024	19.878	0.936	0.936	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.793	-0.899	18.381	15.059	15.059	0.000	0.000	0.000	0.000
237	A	242	PHE	0	-0.035	-0.033	20.561	-0.304	-0.304	0.000	0.000	0.000	0.000
238	A	243	VAL	0	0.018	0.008	20.037	0.118	0.118	0.000	0.000	0.000	0.000
239	A	244	ASP	-1	-0.799	-0.882	23.027	10.054	10.054	0.000	0.000	0.000	0.000
240	A	245	LEU	0	0.019	0.002	23.626	-0.219	-0.219	0.000	0.000	0.000	0.000
241	A	246	TYR	0	-0.039	-0.014	27.373	-0.258	-0.258	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.014	-0.014	29.702	-0.277	-0.277	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.027	-0.004	28.182	-0.189	-0.189	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.005	-0.024	28.903	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	250	GLY	0	-0.009	-0.009	31.506	-0.235	-0.235	0.000	0.000	0.000	0.000
246	A	251	ALA	0	-0.026	-0.004	34.165	-0.274	-0.274	0.000	0.000	0.000	0.000
247	A	252	ASN	0	-0.057	-0.033	31.528	0.146	0.146	0.000	0.000	0.000	0.000
248	A	253	THR	0	0.029	0.004	33.619	0.084	0.084	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.011	0.003	35.989	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.783	-0.853	36.887	7.798	7.798	0.000	0.000	0.000	0.000
251	A	257	GLY	0	0.020	0.004	38.549	0.034	0.034	0.000	0.000	0.000	0.000
252	A	258	ALA	0	-0.014	-0.013	38.198	0.100	0.100	0.000	0.000	0.000	0.000
253	A	259	ASP	-1	-0.853	-0.922	33.975	8.821	8.821	0.000	0.000	0.000	0.000
254	A	260	ARG	1	0.761	0.881	33.918	-7.718	-7.718	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.051	0.028	31.171	0.100	0.100	0.000	0.000	0.000	0.000
256	A	262	ILE	0	-0.020	-0.005	31.423	0.240	0.240	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.011	-0.003	33.786	-0.191	-0.191	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.010	-0.021	35.965	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	265	LEU	0	-0.022	-0.020	39.398	0.102	0.102	0.000	0.000	0.000	0.000
260	A	266	LEU	0	0.025	-0.011	41.081	0.045	0.045	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.810	-0.843	38.603	7.774	7.774	0.000	0.000	0.000	0.000
262	A	268	ASP	-1	-0.870	-0.943	39.510	7.505	7.505	0.000	0.000	0.000	0.000
263	A	269	SER	0	-0.047	-0.021	34.645	0.210	0.210	0.000	0.000	0.000	0.000
264	A	270	GLN	0	-0.030	-0.044	30.812	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.022	0.003	32.306	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.845	-0.935	35.668	7.367	7.367	0.000	0.000	0.000	0.000
267	A	273	LEU	0	-0.047	-0.019	37.769	0.163	0.163	0.000	0.000	0.000	0.000
268	A	274	LEU	0	-0.048	-0.030	40.288	-0.061	-0.061	0.000	0.000	0.000	0.000
269	A	275	GLY	0	0.014	0.004	43.388	-0.034	-0.034	0.000	0.000	0.000	0.000
270	A	276	THR	0	-0.082	-0.046	42.703	-0.226	-0.226	0.000	0.000	0.000	0.000
271	A	277	LYS	1	0.868	0.969	37.868	-7.775	-7.775	0.000	0.000	0.000	0.000
272	A	278	ILE	0	0.007	0.013	37.875	-0.184	-0.184	0.000	0.000	0.000	0.000
273	A	279	PRO	0	0.013	0.017	38.422	0.180	0.180	0.000	0.000	0.000	0.000
274	A	280	TRP	0	0.028	0.026	31.330	0.248	0.248	0.000	0.000	0.000	0.000
275	A	281	TYR	0	-0.005	-0.006	35.888	0.181	0.181	0.000	0.000	0.000	0.000
276	A	282	ALA	0	0.020	0.019	36.736	0.052	0.052	0.000	0.000	0.000	0.000
277	A	283	HIS	0	0.036	0.043	31.651	0.352	0.352	0.000	0.000	0.000	0.000
278	A	284	PRO	0	-0.013	-0.016	28.193	-0.230	-0.230	0.000	0.000	0.000	0.000
279	A	285	ASN	0	-0.009	-0.006	30.074	0.320	0.320	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.757	-0.881	27.574	10.719	10.719	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.851	0.919	26.842	-8.692	-8.692	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.029	0.008	27.556	0.166	0.166	0.000	0.000	0.000	0.000
283	A	289	ARG	1	0.703	0.825	22.508	-11.542	-11.542	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.818	-0.891	22.693	12.537	12.537	0.000	0.000	0.000	0.000
285	A	291	ILE	0	-0.043	-0.015	22.520	0.441	0.441	0.000	0.000	0.000	0.000
286	A	292	GLN	0	-0.013	-0.018	23.019	0.187	0.187	0.000	0.000	0.000	0.000
287	A	293	ALA	0	0.015	0.010	18.958	0.519	0.519	0.000	0.000	0.000	0.000
288	A	294	LYS	1	0.804	0.890	18.158	-12.987	-12.987	0.000	0.000	0.000	0.000
289	A	295	GLN	0	-0.033	-0.032	18.657	0.331	0.331	0.000	0.000	0.000	0.000
290	A	296	VAL	0	0.007	0.004	16.734	0.289	0.289	0.000	0.000	0.000	0.000
291	A	297	ALA	0	0.009	0.008	14.595	0.929	0.929	0.000	0.000	0.000	0.000
292	A	298	ASP	-1	-0.789	-0.871	14.413	15.399	15.399	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.798	0.893	15.930	-14.738	-14.738	0.000	0.000	0.000	0.000
294	A	300	ILE	0	0.014	-0.001	10.984	0.701	0.701	0.000	0.000	0.000	0.000
295	A	301	GLU	-1	-0.799	-0.880	11.241	20.901	20.901	0.000	0.000	0.000	0.000
296	A	302	GLU	-1	-0.907	-0.938	12.032	16.559	16.559	0.000	0.000	0.000	0.000
297	A	303	ILE	0	-0.010	-0.004	11.833	0.650	0.650	0.000	0.000	0.000	0.000
298	A	304	LEU	0	-0.053	-0.023	7.216	1.297	1.297	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.107	-0.041	8.832	1.726	1.726	0.000	0.000	0.000	0.000

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