FMO DATABASE

FMODB ID: N95VQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4264982.435384
FMO2-HF: Nuclear repulsion	4150853.648423
FMO2-HF: Total energy	-114128.786961
FMO2-MP2: Total energy	-114463.992044

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.
214.664	216.973	0.006	-0.96	-1.355	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 : -0.985 / q_NPA : -1.011

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	0.034	0.015	3.763	5.922	7.841	-0.001	-0.826	-1.092	0.004
4	A	7	PRO	0	0.020	0.024	5.847	-4.771	-4.771	0.000	0.000	0.000	0.000
5	A	8	THR	0	-0.052	-0.044	9.255	-1.109	-1.109	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.008	0.001	11.909	-0.565	-0.565	0.000	0.000	0.000	0.000
7	A	10	PHE	0	0.031	0.012	14.079	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.010	-0.005	18.107	-0.440	-0.440	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.049	0.016	21.632	0.126	0.126	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.753	-0.845	24.833	10.630	10.630	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.027	-0.025	27.236	0.370	0.370	0.000	0.000	0.000	0.000
12	A	15	TYR	0	-0.048	-0.044	27.777	0.005	0.005	0.000	0.000	0.000	0.000
13	A	16	THR	0	-0.007	0.006	21.721	0.289	0.289	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.021	0.035	23.602	0.344	0.344	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.037	-0.036	24.566	0.434	0.434	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.024	0.023	27.445	-0.117	-0.117	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.011	-0.006	30.900	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.019	-0.012	26.775	-0.214	-0.214	0.000	0.000	0.000	0.000
19	A	22	ALA	0	-0.004	0.019	29.646	0.078	0.078	0.000	0.000	0.000	0.000
20	A	23	PRO	0	-0.038	-0.037	27.246	0.023	0.023	0.000	0.000	0.000	0.000
21	A	24	VAL	0	0.057	0.026	27.563	0.339	0.339	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.053	-0.044	23.258	-0.226	-0.226	0.000	0.000	0.000	0.000
23	A	26	ASN	0	-0.021	-0.031	25.715	0.074	0.074	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.054	-0.043	28.407	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.901	-0.944	31.719	8.671	8.671	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.061	-0.011	30.127	0.146	0.146	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.823	-0.926	31.705	9.758	9.758	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.951	0.964	25.817	-12.217	-12.217	0.000	0.000	0.000	0.000
29	A	32	GLY	0	0.044	0.045	29.679	0.223	0.223	0.000	0.000	0.000	0.000
30	A	33	TRP	0	-0.020	-0.024	31.832	-0.116	-0.116	0.000	0.000	0.000	0.000
31	A	34	CYS	0	-0.113	-0.048	24.499	-0.321	-0.321	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.027	-0.021	30.067	0.067	0.067	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.001	0.022	22.719	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	37	ALA	0	0.005	0.020	25.641	0.009	0.009	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.909	0.935	23.305	-10.931	-10.931	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.881	-0.924	20.972	14.387	14.387	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.030	-0.010	20.806	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.066	0.004	19.450	0.656	0.656	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.016	0.019	17.386	0.532	0.532	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.001	0.021	16.117	1.132	1.132	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.014	-0.014	16.218	0.760	0.760	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.005	-0.002	15.430	0.323	0.323	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.003	-0.015	10.936	1.069	1.069	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.835	0.903	11.499	-14.103	-14.103	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.010	-0.010	12.769	0.306	0.306	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.015	0.006	9.769	0.110	0.110	0.000	0.000	0.000	0.000
47	A	50	ALA	0	0.025	0.031	8.428	1.173	1.173	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-1.019	-0.993	9.123	18.273	18.273	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.751	0.837	10.651	-18.836	-18.836	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.051	-0.028	7.318	0.242	0.242	0.000	0.000	0.000	0.000
51	A	54	ILE	0	-0.045	-0.008	5.259	3.470	3.470	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.027	-0.024	3.395	-3.274	-2.827	0.009	-0.113	-0.343	0.000
53	A	56	LEU	0	0.019	0.014	5.137	3.583	3.471	-0.001	-0.020	0.133	0.000
54	A	57	ASP	-1	-0.941	-0.967	7.399	29.493	29.493	0.000	0.000	0.000	0.000
55	A	58	VAL	0	-0.019	-0.028	8.735	-0.600	-0.600	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.007	0.000	11.430	-1.989	-1.989	0.000	0.000	0.000	0.000
57	A	60	ALA	0	-0.011	-0.010	14.289	-1.169	-1.169	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.743	-0.838	17.230	15.225	15.225	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.062	-0.044	19.573	-0.605	-0.605	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.022	-0.018	22.676	-0.733	-0.733	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.031	-0.004	28.194	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	66	GLY	0	-0.035	-0.026	31.249	-0.104	-0.104	0.000	0.000	0.000	0.000
63	A	67	ALA	0	-0.016	0.020	29.114	-0.214	-0.214	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.004	-0.001	31.149	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	69	ILE	0	0.013	0.009	28.666	0.287	0.287	0.000	0.000	0.000	0.000
66	A	70	HIS	1	0.936	0.947	29.384	-8.818	-8.818	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.027	0.005	30.442	0.073	0.073	0.000	0.000	0.000	0.000
68	A	72	PHE	0	0.034	0.016	21.597	0.209	0.209	0.000	0.000	0.000	0.000
69	A	73	TRP	0	0.024	0.002	26.860	0.551	0.551	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.885	-0.919	29.297	8.953	8.953	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.776	0.851	31.244	-8.795	-8.795	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.007	0.008	30.808	0.030	0.030	0.000	0.000	0.000	0.000
73	A	77	GLU	-1	-0.914	-0.940	33.382	8.261	8.261	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.083	-0.055	32.082	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	79	PRO	0	0.005	-0.005	36.140	-0.224	-0.224	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.007	-0.023	39.122	0.054	0.054	0.000	0.000	0.000	0.000
77	A	81	GLY	0	-0.024	0.000	40.362	-0.188	-0.188	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.105	-0.031	36.009	0.011	0.011	0.000	0.000	0.000	0.000
79	A	83	GLY	0	0.084	0.036	35.888	0.010	0.010	0.000	0.000	0.000	0.000
80	A	84	GLU	-1	-0.838	-0.885	34.931	8.712	8.712	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.040	-0.025	28.902	0.189	0.189	0.000	0.000	0.000	0.000
82	A	86	PRO	0	0.003	-0.015	27.424	-0.265	-0.265	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.008	0.021	27.600	0.068	0.068	0.000	0.000	0.000	0.000
84	A	88	GLN	0	0.030	0.006	23.889	0.810	0.810	0.000	0.000	0.000	0.000
85	A	89	GLN	0	0.007	-0.007	22.892	0.640	0.640	0.000	0.000	0.000	0.000
86	A	90	ASP	-1	-0.885	-0.952	22.082	12.848	12.848	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.080	-0.040	19.698	0.291	0.291	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.056	-0.011	17.427	1.135	1.135	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.820	0.895	12.859	-23.942	-23.942	0.000	0.000	0.000	0.000
90	A	94	GLN	0	0.009	-0.001	15.245	0.311	0.311	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.810	-0.878	10.422	26.061	26.061	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.021	-0.021	10.218	2.416	2.416	0.000	0.000	0.000	0.000
93	A	97	GLN	0	0.059	0.021	4.896	-1.293	-1.238	-0.001	-0.001	-0.053	0.000
94	A	98	LEU	0	-0.040	0.006	10.152	-0.912	-0.912	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.012	0.014	12.153	-0.576	-0.576	0.000	0.000	0.000	0.000
96	A	100	VAL	0	0.014	0.003	14.812	-0.491	-0.491	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.085	0.033	17.653	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.066	-0.009	21.327	0.048	0.048	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.022	-0.009	24.874	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.099	0.029	27.480	0.054	0.054	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.029	0.015	30.875	-0.338	-0.338	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.045	-0.036	32.084	-0.544	-0.544	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.062	-0.031	33.725	-0.164	-0.164	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.023	0.001	35.312	-0.226	-0.226	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.010	0.005	36.912	-0.266	-0.266	0.000	0.000	0.000	0.000
106	A	110	PHE	0	0.032	-0.002	36.467	-0.219	-0.219	0.000	0.000	0.000	0.000
107	A	111	ASN	0	-0.012	-0.040	38.123	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.864	0.908	39.724	-7.318	-7.318	0.000	0.000	0.000	0.000
109	A	113	ILE	0	0.012	0.008	40.353	-0.222	-0.222	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.016	-0.001	39.001	-0.161	-0.161	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.872	0.923	42.908	-7.407	-7.407	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.081	-0.036	45.638	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	117	CYS	0	-0.042	-0.030	46.154	-0.128	-0.128	0.000	0.000	0.000	0.000
114	A	118	SER	0	-0.013	-0.031	46.809	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.812	-0.926	48.821	5.974	5.974	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.949	-0.972	48.248	6.178	6.178	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.007	-0.014	42.264	0.082	0.082	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.775	0.896	46.614	-6.054	-6.054	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.794	0.913	49.123	-6.233	-6.233	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.037	-0.034	47.385	0.128	0.128	0.000	0.000	0.000	0.000
121	A	125	SER	0	0.025	0.016	43.009	0.029	0.029	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.030	-0.013	39.027	0.009	0.009	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.003	0.023	37.798	0.279	0.279	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.058	0.029	36.682	-0.252	-0.252	0.000	0.000	0.000	0.000
125	A	129	GLY	0	0.018	0.015	39.985	0.072	0.072	0.000	0.000	0.000	0.000
126	A	130	ASP	-1	-0.858	-0.909	42.160	6.804	6.804	0.000	0.000	0.000	0.000
127	A	131	PRO	0	0.034	0.015	45.131	0.144	0.144	0.000	0.000	0.000	0.000
128	A	132	VAL	0	-0.024	0.026	45.916	0.015	0.015	0.000	0.000	0.000	0.000
129	A	133	ASP	-1	-0.803	-0.929	47.520	5.890	5.890	0.000	0.000	0.000	0.000
130	A	134	GLY	0	-0.016	-0.011	51.382	-0.044	-0.044	0.000	0.000	0.000	0.000
131	A	135	ASP	-1	-0.953	-0.965	52.425	5.586	5.586	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.898	-0.944	53.800	5.600	5.600	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.042	-0.021	54.486	0.076	0.076	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.052	0.039	51.712	0.031	0.031	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.008	-0.024	52.034	0.073	0.073	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.861	0.923	54.236	-5.576	-5.576	0.000	0.000	0.000	0.000
137	A	142	GLY	0	0.040	0.009	49.372	0.113	0.113	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.900	-0.928	50.431	5.603	5.603	0.000	0.000	0.000	0.000
139	A	144	PHE	0	0.051	0.044	48.623	0.040	0.040	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.025	0.006	45.613	0.043	0.043	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.011	0.016	48.076	0.103	0.103	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.134	-0.091	50.024	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	148	GLY	0	-0.037	-0.016	52.851	-0.078	-0.078	0.000	0.000	0.000	0.000
144	A	149	ASP	-1	-0.866	-0.933	51.982	5.949	5.949	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.023	-0.003	48.483	0.127	0.127	0.000	0.000	0.000	0.000
146	A	151	LYS	1	0.917	0.975	47.250	-5.935	-5.935	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.045	-0.032	47.230	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	153	TRP	0	0.051	0.035	42.095	0.148	0.148	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.006	-0.018	42.089	0.192	0.192	0.000	0.000	0.000	0.000
150	A	155	ASP	-1	-0.850	-0.912	41.962	7.299	7.299	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.901	-0.940	42.575	7.040	7.040	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.067	-0.031	39.663	0.350	0.350	0.000	0.000	0.000	0.000
153	A	158	PHE	0	-0.002	-0.028	36.408	0.294	0.294	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.962	-0.962	37.364	7.808	7.808	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.863	0.926	36.901	-8.278	-8.278	0.000	0.000	0.000	0.000
156	A	161	VAL	0	-0.057	-0.027	32.867	0.289	0.289	0.000	0.000	0.000	0.000
157	A	162	GLY	0	-0.013	-0.018	32.872	0.339	0.339	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.024	0.026	32.761	0.253	0.253	0.000	0.000	0.000	0.000
159	A	164	GLU	-1	-0.762	-0.891	32.008	9.441	9.441	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.019	-0.015	27.766	0.396	0.396	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.923	-0.942	27.466	10.407	10.407	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.791	-0.874	27.541	10.528	10.528	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.074	-0.038	24.088	0.356	0.356	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.046	-0.033	22.378	0.730	0.730	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.860	-0.921	22.937	12.587	12.587	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.736	0.845	23.935	-10.651	-10.651	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.013	-0.004	18.452	0.402	0.402	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.028	0.016	19.449	0.749	0.749	0.000	0.000	0.000	0.000
169	A	174	TYR	0	-0.088	-0.038	19.929	0.317	0.317	0.000	0.000	0.000	0.000
170	A	175	PHE	0	-0.033	-0.024	20.241	-0.091	-0.091	0.000	0.000	0.000	0.000
171	A	176	ALA	0	-0.036	-0.013	15.250	0.637	0.637	0.000	0.000	0.000	0.000
172	A	177	PRO	0	-0.022	-0.004	15.901	0.163	0.163	0.000	0.000	0.000	0.000
173	A	178	ASP	-1	-0.932	-0.961	11.384	23.050	23.050	0.000	0.000	0.000	0.000
174	A	179	ALA	0	-0.064	-0.020	11.903	2.034	2.034	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.889	0.960	10.863	-26.577	-26.577	0.000	0.000	0.000	0.000
176	A	181	ARG	1	0.826	0.899	14.309	-15.175	-15.175	0.000	0.000	0.000	0.000
177	A	182	VAL	0	0.031	0.022	15.492	-0.381	-0.381	0.000	0.000	0.000	0.000
178	A	183	LEU	0	0.023	0.023	18.404	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.046	-0.047	20.484	-0.091	-0.091	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.036	0.017	23.040	-0.410	-0.410	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.060	-0.066	26.386	0.150	0.150	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.005	-0.008	28.152	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	188	ARG	1	0.841	0.920	30.366	-8.394	-8.394	0.000	0.000	0.000	0.000
184	A	189	LEU	0	0.003	-0.006	33.852	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	190	VAL	0	-0.018	-0.019	36.514	-0.120	-0.120	0.000	0.000	0.000	0.000
186	A	191	PRO	0	-0.024	-0.002	39.057	0.114	0.114	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.935	-0.977	40.130	7.308	7.308	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.842	-0.903	41.984	6.489	6.489	0.000	0.000	0.000	0.000
189	A	194	THR	0	0.017	-0.010	44.506	0.019	0.019	0.000	0.000	0.000	0.000
190	A	195	THR	0	0.002	-0.011	45.813	-0.038	-0.038	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.872	0.925	41.023	-7.389	-7.389	0.000	0.000	0.000	0.000
192	A	197	CYS	0	-0.124	-0.061	38.139	-0.069	-0.069	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.018	-0.003	45.473	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.077	-0.019	46.566	-0.165	-0.165	0.000	0.000	0.000	0.000
195	A	200	ALA	0	0.061	0.033	46.131	0.111	0.111	0.000	0.000	0.000	0.000
196	A	201	ALA	0	-0.002	-0.009	41.293	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	202	PRO	0	-0.001	-0.012	41.514	-0.090	-0.090	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.015	-0.012	42.674	0.149	0.149	0.000	0.000	0.000	0.000
199	A	204	GLN	0	-0.038	-0.001	40.969	-0.127	-0.127	0.000	0.000	0.000	0.000
200	A	205	THR	0	-0.047	-0.014	45.176	-0.141	-0.141	0.000	0.000	0.000	0.000
201	A	206	GLN	0	-0.015	-0.016	46.044	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	207	LEU	0	0.034	0.020	45.687	0.094	0.094	0.000	0.000	0.000	0.000
203	A	208	PRO	0	-0.025	-0.007	41.524	0.071	0.071	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.007	-0.019	39.197	0.158	0.158	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.003	0.001	44.253	-0.087	-0.087	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.790	-0.874	47.171	6.351	6.351	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.027	0.007	44.400	-0.077	-0.077	0.000	0.000	0.000	0.000
208	A	213	PRO	0	0.043	0.055	48.646	0.003	0.003	0.000	0.000	0.000	0.000
209	A	214	GLN	0	-0.007	-0.022	48.338	0.123	0.123	0.000	0.000	0.000	0.000
210	A	215	ASP	-1	-0.897	-0.959	49.338	6.112	6.112	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.068	0.019	47.857	0.057	0.057	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.038	-0.019	44.154	0.171	0.171	0.000	0.000	0.000	0.000
213	A	218	PRO	0	0.044	0.014	43.851	0.196	0.196	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.052	-0.027	44.233	0.108	0.108	0.000	0.000	0.000	0.000
215	A	220	LEU	0	0.015	0.013	41.482	0.168	0.168	0.000	0.000	0.000	0.000
216	A	221	ASP	-1	-0.747	-0.834	38.645	8.183	8.183	0.000	0.000	0.000	0.000
217	A	222	GLN	0	-0.021	0.006	39.058	0.324	0.324	0.000	0.000	0.000	0.000
218	A	223	ILE	0	0.003	-0.009	39.140	0.171	0.171	0.000	0.000	0.000	0.000
219	A	224	GLN	0	0.016	-0.002	33.588	0.027	0.027	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.812	0.899	34.929	-8.255	-8.255	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.860	0.915	35.026	-7.330	-7.330	0.000	0.000	0.000	0.000
222	A	227	LEU	0	0.016	0.026	32.492	0.148	0.148	0.000	0.000	0.000	0.000
223	A	228	ASN	0	-0.026	-0.031	30.057	0.501	0.501	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.833	-0.901	30.878	9.105	9.105	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.034	-0.022	32.204	0.182	0.182	0.000	0.000	0.000	0.000
226	A	231	MET	0	-0.022	-0.006	26.889	0.104	0.104	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.859	0.929	27.461	-10.174	-10.174	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.838	0.893	27.712	-9.181	-9.181	0.000	0.000	0.000	0.000
229	A	234	ALA	0	0.042	0.034	28.480	0.142	0.142	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.017	0.004	23.688	0.250	0.250	0.000	0.000	0.000	0.000
231	A	236	ALA	0	-0.050	-0.025	24.497	0.400	0.400	0.000	0.000	0.000	0.000
232	A	237	ASP	-1	-0.850	-0.922	25.987	10.350	10.350	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.029	0.027	25.204	-0.118	-0.118	0.000	0.000	0.000	0.000
234	A	239	GLY	0	-0.062	-0.025	21.775	0.506	0.506	0.000	0.000	0.000	0.000
235	A	240	ALA	0	-0.057	-0.014	19.828	0.843	0.843	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.807	-0.908	17.664	15.737	15.737	0.000	0.000	0.000	0.000
237	A	242	PHE	0	-0.036	-0.033	20.049	-0.271	-0.271	0.000	0.000	0.000	0.000
238	A	243	VAL	0	0.017	0.015	19.728	0.032	0.032	0.000	0.000	0.000	0.000
239	A	244	ASP	-1	-0.816	-0.903	22.593	10.064	10.064	0.000	0.000	0.000	0.000
240	A	245	LEU	0	0.025	0.009	23.737	-0.140	-0.140	0.000	0.000	0.000	0.000
241	A	246	TYR	0	-0.046	-0.023	27.179	-0.240	-0.240	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.016	-0.018	29.255	-0.303	-0.303	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.012	0.002	29.057	-0.220	-0.220	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.003	-0.014	28.994	-0.029	-0.029	0.000	0.000	0.000	0.000
245	A	250	GLY	0	-0.008	-0.009	31.654	-0.209	-0.209	0.000	0.000	0.000	0.000
246	A	251	ALA	0	-0.014	0.003	34.375	-0.273	-0.273	0.000	0.000	0.000	0.000
247	A	252	ASN	0	-0.079	-0.052	31.647	0.160	0.160	0.000	0.000	0.000	0.000
248	A	253	THR	0	0.002	-0.009	33.679	0.088	0.088	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.032	0.012	36.113	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.788	-0.844	37.268	7.742	7.742	0.000	0.000	0.000	0.000
251	A	257	GLY	0	0.028	0.000	38.992	0.038	0.038	0.000	0.000	0.000	0.000
252	A	258	ALA	0	-0.001	0.001	38.437	0.084	0.084	0.000	0.000	0.000	0.000
253	A	259	ASP	-1	-0.846	-0.922	34.569	8.666	8.666	0.000	0.000	0.000	0.000
254	A	260	ARG	1	0.749	0.865	34.172	-7.623	-7.623	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.024	0.007	31.587	0.116	0.116	0.000	0.000	0.000	0.000
256	A	262	ILE	0	-0.008	0.004	31.480	0.320	0.320	0.000	0.000	0.000	0.000
257	A	263	GLY	0	-0.022	-0.003	34.126	-0.228	-0.228	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.007	-0.022	36.301	-0.019	-0.019	0.000	0.000	0.000	0.000
259	A	265	LEU	0	-0.014	-0.022	39.462	0.121	0.121	0.000	0.000	0.000	0.000
260	A	266	LEU	0	0.033	-0.015	41.236	0.080	0.080	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.815	-0.843	38.823	7.773	7.773	0.000	0.000	0.000	0.000
262	A	268	ASP	-1	-0.898	-0.955	40.037	7.387	7.387	0.000	0.000	0.000	0.000
263	A	269	SER	0	-0.036	-0.027	34.664	0.192	0.192	0.000	0.000	0.000	0.000
264	A	270	GLN	0	-0.020	-0.043	30.920	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.029	-0.007	32.689	0.029	0.029	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.870	-0.968	35.812	7.402	7.402	0.000	0.000	0.000	0.000
267	A	273	LEU	0	-0.025	-0.001	38.178	0.097	0.097	0.000	0.000	0.000	0.000
268	A	274	LEU	0	-0.048	-0.023	40.401	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	275	GLY	0	0.009	-0.005	43.399	0.016	0.016	0.000	0.000	0.000	0.000
270	A	276	THR	0	-0.094	-0.054	42.466	-0.181	-0.181	0.000	0.000	0.000	0.000
271	A	277	LYS	1	0.911	1.012	37.707	-7.759	-7.759	0.000	0.000	0.000	0.000
272	A	278	ILE	0	-0.006	0.005	37.901	-0.188	-0.188	0.000	0.000	0.000	0.000
273	A	279	PRO	0	0.060	0.044	38.457	0.178	0.178	0.000	0.000	0.000	0.000
274	A	280	TRP	0	-0.002	0.024	31.439	0.249	0.249	0.000	0.000	0.000	0.000
275	A	281	TYR	0	-0.004	-0.005	36.007	0.170	0.170	0.000	0.000	0.000	0.000
276	A	282	ALA	0	-0.003	0.012	36.739	0.080	0.080	0.000	0.000	0.000	0.000
277	A	283	HIS	0	0.030	0.028	31.580	0.329	0.329	0.000	0.000	0.000	0.000
278	A	284	PRO	0	0.009	-0.006	28.279	-0.253	-0.253	0.000	0.000	0.000	0.000
279	A	285	ASN	0	-0.013	0.006	30.597	0.251	0.251	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.745	-0.878	27.938	10.548	10.548	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.856	0.934	27.251	-8.637	-8.637	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.023	-0.005	27.516	0.251	0.251	0.000	0.000	0.000	0.000
283	A	289	ARG	1	0.746	0.856	22.763	-11.329	-11.329	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.834	-0.908	23.024	12.288	12.288	0.000	0.000	0.000	0.000
285	A	291	ILE	0	-0.024	-0.002	22.722	0.448	0.448	0.000	0.000	0.000	0.000
286	A	292	GLN	0	-0.036	-0.012	23.160	0.243	0.243	0.000	0.000	0.000	0.000
287	A	293	ALA	0	0.038	0.022	19.197	0.486	0.486	0.000	0.000	0.000	0.000
288	A	294	LYS	1	0.785	0.883	18.488	-12.726	-12.726	0.000	0.000	0.000	0.000
289	A	295	GLN	0	-0.026	-0.016	18.991	0.308	0.308	0.000	0.000	0.000	0.000
290	A	296	VAL	0	-0.004	-0.002	16.710	0.331	0.331	0.000	0.000	0.000	0.000
291	A	297	ALA	0	0.022	0.011	14.741	0.868	0.868	0.000	0.000	0.000	0.000
292	A	298	ASP	-1	-0.798	-0.884	14.674	15.064	15.064	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.787	0.868	15.719	-14.440	-14.440	0.000	0.000	0.000	0.000
294	A	300	ILE	0	0.011	-0.006	10.866	0.521	0.521	0.000	0.000	0.000	0.000
295	A	301	GLU	-1	-0.765	-0.861	11.346	20.471	20.471	0.000	0.000	0.000	0.000
296	A	302	GLU	-1	-0.925	-0.937	12.059	16.511	16.511	0.000	0.000	0.000	0.000
297	A	303	ILE	0	-0.012	0.002	11.979	0.438	0.438	0.000	0.000	0.000	0.000
298	A	304	LEU	0	-0.075	-0.034	7.073	0.922	0.922	0.000	0.000	0.000	0.000
299	A	305	ASN	0	-0.106	-0.042	8.818	2.558	2.558	0.000	0.000	0.000	0.000

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