FMO DATABASE

FMODB ID: VQK71

Calculation Name: 2Q74-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q74

Chain ID: A

ChEMBL ID:

UniProt ID: P9WKI9

Base Structure: X-ray

Registration Date: 2023-09-22

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2969395.475039
FMO2-HF: Nuclear repulsion	2877503.483619
FMO2-HF: Total energy	-91891.991421
FMO2-MP2: Total energy	-92161.74089

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:5:ASP)

Summations of interaction energy for fragment #1(A:5: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.
-72.237	-77.919	30.989	-12.387	-12.92	0.119

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.854 / q_NPA : -0.911

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	7	GLU	-1	-0.823	-0.870	2.927	49.393	53.678	0.160	-2.132	-2.314	0.005
4	A	8	PRO	0	0.077	0.021	4.668	1.715	1.764	-0.001	-0.004	-0.043	0.000
5	A	9	ALA	0	0.005	0.003	6.628	-1.219	-1.219	0.000	0.000	0.000	0.000
6	A	10	ARG	1	0.770	0.842	1.751	-118.856	-128.934	30.831	-10.241	-10.512	0.114
7	A	11	LEU	0	-0.011	0.000	5.189	-3.770	-3.708	-0.001	-0.010	-0.051	0.000
8	A	12	ARG	1	0.917	0.963	7.423	-25.257	-25.257	0.000	0.000	0.000	0.000
9	A	13	SER	0	0.001	0.022	7.923	-1.271	-1.271	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.003	0.012	6.573	-2.091	-2.091	0.000	0.000	0.000	0.000
11	A	15	ALA	0	0.024	0.017	9.327	-2.042	-2.042	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.841	-0.914	12.251	20.528	20.528	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.077	-0.053	11.158	-2.274	-2.274	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.044	0.028	11.942	-1.178	-1.178	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.031	0.022	14.969	-1.136	-1.136	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.010	-0.010	17.207	-1.021	-1.021	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.836	-0.882	15.150	16.545	16.545	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.047	0.025	18.949	-0.793	-0.793	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.007	0.001	20.839	-0.750	-0.750	0.000	0.000	0.000	0.000
20	A	24	ALA	0	-0.061	-0.041	22.544	-0.682	-0.682	0.000	0.000	0.000	0.000
21	A	25	PHE	0	0.019	0.011	23.304	-0.520	-0.520	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.058	0.032	24.768	-0.524	-0.524	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.837	0.917	24.851	-11.633	-11.633	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.015	-0.007	28.082	-0.369	-0.369	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.848	0.902	28.058	-9.835	-9.835	0.000	0.000	0.000	0.000
26	A	30	ARG	1	0.876	0.957	30.594	-8.808	-8.808	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.039	-0.023	32.734	-0.293	-0.293	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.917	-0.939	32.265	8.997	8.997	0.000	0.000	0.000	0.000
29	A	33	VAL	0	-0.054	-0.024	33.741	-0.224	-0.224	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.019	0.002	35.379	-0.309	-0.309	0.000	0.000	0.000	0.000
31	A	54	ASP	-1	-0.943	-0.980	36.723	7.783	7.783	0.000	0.000	0.000	0.000
32	A	55	PRO	0	0.061	0.025	35.632	0.209	0.209	0.000	0.000	0.000	0.000
33	A	56	VAL	0	0.004	-0.016	32.086	0.196	0.196	0.000	0.000	0.000	0.000
34	A	57	THR	0	0.028	0.014	31.634	0.252	0.252	0.000	0.000	0.000	0.000
35	A	58	VAL	0	0.008	0.028	31.146	0.300	0.300	0.000	0.000	0.000	0.000
36	A	59	VAL	0	0.006	0.000	28.357	0.278	0.278	0.000	0.000	0.000	0.000
37	A	60	ASP	-1	-0.860	-0.921	27.110	11.141	11.141	0.000	0.000	0.000	0.000
38	A	61	THR	0	0.027	-0.003	26.121	0.409	0.409	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.824	-0.900	25.759	10.304	10.304	0.000	0.000	0.000	0.000
40	A	63	THR	0	-0.063	-0.051	22.286	0.437	0.437	0.000	0.000	0.000	0.000
41	A	64	GLU	-1	-0.724	-0.864	21.532	13.817	13.817	0.000	0.000	0.000	0.000
42	A	65	ARG	1	0.821	0.904	21.000	-10.177	-10.177	0.000	0.000	0.000	0.000
43	A	66	LEU	0	0.005	0.015	18.557	0.522	0.522	0.000	0.000	0.000	0.000
44	A	67	LEU	0	0.001	-0.014	16.775	0.867	0.867	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.754	0.868	16.112	-11.466	-11.466	0.000	0.000	0.000	0.000
46	A	69	ASP	-1	-0.898	-0.940	16.548	14.042	14.042	0.000	0.000	0.000	0.000
47	A	70	ARG	1	0.753	0.811	13.378	-17.184	-17.184	0.000	0.000	0.000	0.000
48	A	71	LEU	0	0.002	0.001	11.079	1.676	1.676	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.012	0.025	11.860	1.252	1.252	0.000	0.000	0.000	0.000
50	A	73	GLN	0	-0.025	-0.009	12.860	0.976	0.976	0.000	0.000	0.000	0.000
51	A	74	LEU	0	-0.061	-0.023	8.634	1.405	1.405	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.766	0.882	5.569	-28.720	-28.720	0.000	0.000	0.000	0.000
53	A	76	PRO	0	0.056	0.031	8.627	-1.004	-1.004	0.000	0.000	0.000	0.000
54	A	77	GLY	0	-0.024	-0.014	10.796	-1.250	-1.250	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.828	-0.904	9.227	26.171	26.171	0.000	0.000	0.000	0.000
56	A	79	PRO	0	-0.025	-0.010	12.318	-0.898	-0.898	0.000	0.000	0.000	0.000
57	A	80	ILE	0	0.042	0.016	14.380	0.848	0.848	0.000	0.000	0.000	0.000
58	A	81	LEU	0	-0.090	-0.024	17.297	-0.713	-0.713	0.000	0.000	0.000	0.000
59	A	82	GLY	0	0.073	0.011	20.181	0.341	0.341	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.881	-0.940	21.994	10.113	10.113	0.000	0.000	0.000	0.000
61	A	84	GLU	-1	-0.921	-0.950	24.801	10.611	10.611	0.000	0.000	0.000	0.000
62	A	85	GLY	0	-0.007	0.009	23.010	0.198	0.198	0.000	0.000	0.000	0.000
63	A	98	ARG	1	0.900	0.952	9.143	-23.399	-23.399	0.000	0.000	0.000	0.000
64	A	99	VAL	0	-0.012	-0.013	8.258	-0.550	-0.550	0.000	0.000	0.000	0.000
65	A	100	THR	0	-0.040	-0.018	11.348	-0.790	-0.790	0.000	0.000	0.000	0.000
66	A	101	TRP	0	-0.031	-0.039	8.180	0.376	0.376	0.000	0.000	0.000	0.000
67	A	102	VAL	0	-0.024	-0.008	14.637	-0.880	-0.880	0.000	0.000	0.000	0.000
68	A	103	LEU	0	-0.051	-0.023	16.822	0.509	0.509	0.000	0.000	0.000	0.000
69	A	104	ASP	-1	-0.732	-0.835	19.675	10.819	10.819	0.000	0.000	0.000	0.000
70	A	105	PRO	0	-0.009	-0.002	22.608	0.339	0.339	0.000	0.000	0.000	0.000
71	A	106	ILE	0	-0.028	-0.020	23.529	-0.138	-0.138	0.000	0.000	0.000	0.000
72	A	107	ASP	-1	-0.758	-0.845	26.008	10.355	10.355	0.000	0.000	0.000	0.000
73	A	108	GLY	0	0.045	0.018	27.628	-0.058	-0.058	0.000	0.000	0.000	0.000
74	A	109	THR	0	0.040	0.000	30.722	-0.197	-0.197	0.000	0.000	0.000	0.000
75	A	110	VAL	0	0.005	-0.005	32.732	-0.194	-0.194	0.000	0.000	0.000	0.000
76	A	111	ASN	0	-0.041	-0.048	33.224	-0.410	-0.410	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.031	0.011	30.443	-0.173	-0.173	0.000	0.000	0.000	0.000
78	A	113	VAL	0	-0.043	-0.022	33.731	-0.122	-0.122	0.000	0.000	0.000	0.000
79	A	114	TYR	0	-0.055	-0.025	36.985	-0.214	-0.214	0.000	0.000	0.000	0.000
80	A	115	GLY	0	-0.040	-0.006	36.490	-0.144	-0.144	0.000	0.000	0.000	0.000
81	A	116	ILE	0	-0.008	0.000	35.845	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	117	PRO	0	-0.058	-0.025	33.207	0.235	0.235	0.000	0.000	0.000	0.000
83	A	118	ALA	0	0.029	-0.006	31.151	0.113	0.113	0.000	0.000	0.000	0.000
84	A	119	TYR	0	0.020	0.019	28.562	-0.114	-0.114	0.000	0.000	0.000	0.000
85	A	120	ALA	0	-0.035	-0.025	24.408	0.122	0.122	0.000	0.000	0.000	0.000
86	A	121	VAL	0	0.022	0.047	19.900	-0.097	-0.097	0.000	0.000	0.000	0.000
87	A	122	SER	0	-0.063	-0.024	20.238	0.562	0.562	0.000	0.000	0.000	0.000
88	A	123	ILE	0	0.048	0.018	14.117	0.014	0.014	0.000	0.000	0.000	0.000
89	A	124	GLY	0	-0.006	-0.007	15.707	0.538	0.538	0.000	0.000	0.000	0.000
90	A	125	ALA	0	-0.009	0.000	10.855	0.088	0.088	0.000	0.000	0.000	0.000
91	A	126	GLN	0	-0.007	-0.028	12.981	-0.189	-0.189	0.000	0.000	0.000	0.000
92	A	127	VAL	0	0.025	0.004	10.666	0.868	0.868	0.000	0.000	0.000	0.000
93	A	128	GLY	0	0.005	0.003	14.033	-0.491	-0.491	0.000	0.000	0.000	0.000
94	A	129	GLY	0	-0.004	0.002	17.228	-0.680	-0.680	0.000	0.000	0.000	0.000
95	A	130	ILE	0	-0.003	0.010	16.512	-0.588	-0.588	0.000	0.000	0.000	0.000
96	A	131	THR	0	-0.017	-0.013	15.768	0.967	0.967	0.000	0.000	0.000	0.000
97	A	132	VAL	0	0.006	0.016	9.965	-0.140	-0.140	0.000	0.000	0.000	0.000
98	A	133	ALA	0	0.007	-0.022	10.897	0.985	0.985	0.000	0.000	0.000	0.000
99	A	134	GLY	0	0.015	0.018	12.899	-0.718	-0.718	0.000	0.000	0.000	0.000
100	A	135	ALA	0	-0.028	-0.011	15.037	0.353	0.353	0.000	0.000	0.000	0.000
101	A	136	VAL	0	0.013	0.007	16.850	-0.304	-0.304	0.000	0.000	0.000	0.000
102	A	137	ALA	0	-0.013	-0.004	20.275	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	138	ASP	-1	-0.832	-0.921	21.871	10.341	10.341	0.000	0.000	0.000	0.000
104	A	139	VAL	0	0.032	0.009	24.874	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	140	ALA	0	-0.030	-0.015	26.546	-0.067	-0.067	0.000	0.000	0.000	0.000
106	A	141	ALA	0	-0.001	0.010	27.892	-0.194	-0.194	0.000	0.000	0.000	0.000
107	A	142	ARG	1	0.866	0.936	25.687	-10.034	-10.034	0.000	0.000	0.000	0.000
108	A	143	THR	0	-0.016	0.011	23.933	0.229	0.229	0.000	0.000	0.000	0.000
109	A	144	VAL	0	-0.001	-0.009	17.728	0.041	0.041	0.000	0.000	0.000	0.000
110	A	145	TYR	0	-0.006	0.007	20.599	0.090	0.090	0.000	0.000	0.000	0.000
111	A	146	SER	0	-0.036	-0.055	15.198	0.008	0.008	0.000	0.000	0.000	0.000
112	A	147	ALA	0	0.003	0.008	15.696	-0.505	-0.505	0.000	0.000	0.000	0.000
113	A	148	ALA	0	-0.006	-0.015	11.140	1.109	1.109	0.000	0.000	0.000	0.000
114	A	149	THR	0	-0.010	0.011	12.011	-0.487	-0.487	0.000	0.000	0.000	0.000
115	A	150	GLY	0	-0.030	-0.016	12.672	1.586	1.586	0.000	0.000	0.000	0.000
116	A	151	LEU	0	-0.081	-0.045	9.735	0.311	0.311	0.000	0.000	0.000	0.000
117	A	152	GLY	0	0.049	0.029	14.479	-0.260	-0.260	0.000	0.000	0.000	0.000
118	A	153	ALA	0	0.003	-0.010	16.726	1.042	1.042	0.000	0.000	0.000	0.000
119	A	154	HIS	0	-0.059	-0.045	17.022	-0.954	-0.954	0.000	0.000	0.000	0.000
120	A	155	LEU	0	0.030	0.028	20.033	0.095	0.095	0.000	0.000	0.000	0.000
121	A	156	THR	0	-0.038	-0.026	19.109	0.207	0.207	0.000	0.000	0.000	0.000
122	A	157	ASP	-1	-0.738	-0.864	21.657	11.663	11.663	0.000	0.000	0.000	0.000
123	A	158	GLU	-1	-0.890	-0.952	24.304	10.963	10.963	0.000	0.000	0.000	0.000
124	A	159	ARG	1	0.873	0.951	26.640	-9.843	-9.843	0.000	0.000	0.000	0.000
125	A	160	GLY	0	0.019	0.013	22.957	0.042	0.042	0.000	0.000	0.000	0.000
126	A	161	ARG	1	0.942	0.966	14.695	-18.929	-18.929	0.000	0.000	0.000	0.000
127	A	162	HIS	1	0.773	0.865	21.660	-12.539	-12.539	0.000	0.000	0.000	0.000
128	A	163	VAL	0	0.012	0.012	21.350	0.454	0.454	0.000	0.000	0.000	0.000
129	A	164	LEU	0	-0.027	0.000	22.136	-0.631	-0.631	0.000	0.000	0.000	0.000
130	A	165	ARG	1	0.873	0.928	23.365	-12.353	-12.353	0.000	0.000	0.000	0.000
131	A	166	CYS	0	0.018	0.041	26.622	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	167	THR	0	-0.048	-0.052	29.090	0.035	0.035	0.000	0.000	0.000	0.000
133	A	168	GLY	0	-0.007	-0.021	32.409	0.184	0.184	0.000	0.000	0.000	0.000
134	A	169	VAL	0	-0.059	-0.012	34.705	-0.194	-0.194	0.000	0.000	0.000	0.000
135	A	170	ASP	-1	-0.887	-0.944	36.914	8.293	8.293	0.000	0.000	0.000	0.000
136	A	171	GLU	-1	-0.898	-0.949	39.603	7.209	7.209	0.000	0.000	0.000	0.000
137	A	172	LEU	0	0.001	-0.002	39.315	0.085	0.085	0.000	0.000	0.000	0.000
138	A	173	SER	0	0.008	0.004	41.529	0.058	0.058	0.000	0.000	0.000	0.000
139	A	174	MET	0	-0.040	-0.034	42.170	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	175	ALA	0	0.006	0.025	38.102	0.134	0.134	0.000	0.000	0.000	0.000
141	A	176	LEU	0	-0.064	-0.041	37.247	-0.197	-0.197	0.000	0.000	0.000	0.000
142	A	177	LEU	0	0.007	0.006	36.183	0.302	0.302	0.000	0.000	0.000	0.000
143	A	178	GLY	0	0.044	0.025	35.059	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	179	THR	0	-0.025	-0.028	35.667	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	180	GLY	0	0.065	0.018	35.257	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	181	PHE	0	-0.094	-0.041	36.264	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	182	GLY	0	0.095	0.060	34.535	0.128	0.128	0.000	0.000	0.000	0.000
148	A	183	TYR	0	-0.010	-0.011	32.836	-0.229	-0.229	0.000	0.000	0.000	0.000
149	A	184	SER	0	0.022	0.009	35.510	-0.053	-0.053	0.000	0.000	0.000	0.000
150	A	185	VAL	0	0.022	-0.015	38.460	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	186	ARG	1	0.840	0.941	39.598	-7.711	-7.711	0.000	0.000	0.000	0.000
152	A	187	CYS	0	-0.024	-0.033	41.505	0.100	0.100	0.000	0.000	0.000	0.000
153	A	188	ARG	1	0.968	0.986	37.611	-7.784	-7.784	0.000	0.000	0.000	0.000
154	A	189	GLU	-1	-0.875	-0.927	43.478	6.236	6.236	0.000	0.000	0.000	0.000
155	A	190	LYS	1	0.981	0.981	44.786	-6.712	-6.712	0.000	0.000	0.000	0.000
156	A	191	GLN	0	0.036	0.027	39.048	0.080	0.080	0.000	0.000	0.000	0.000
157	A	192	ALA	0	0.019	0.005	42.888	0.058	0.058	0.000	0.000	0.000	0.000
158	A	193	GLU	-1	-0.917	-0.954	45.046	6.168	6.168	0.000	0.000	0.000	0.000
159	A	194	LEU	0	-0.045	-0.021	40.934	-0.054	-0.054	0.000	0.000	0.000	0.000
160	A	195	LEU	0	0.014	-0.010	40.043	0.009	0.009	0.000	0.000	0.000	0.000
161	A	196	ALA	0	0.019	0.019	44.121	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	197	HIS	1	0.817	0.909	46.758	-6.514	-6.514	0.000	0.000	0.000	0.000
163	A	198	VAL	0	0.041	0.026	41.466	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	199	VAL	0	-0.004	0.003	44.852	0.035	0.035	0.000	0.000	0.000	0.000
165	A	200	PRO	0	-0.029	-0.011	46.017	0.002	0.002	0.000	0.000	0.000	0.000
166	A	201	LEU	0	-0.072	-0.032	44.733	-0.064	-0.064	0.000	0.000	0.000	0.000
167	A	202	VAL	0	-0.032	-0.010	41.070	0.129	0.129	0.000	0.000	0.000	0.000
168	A	203	ARG	1	0.844	0.942	41.816	-7.550	-7.550	0.000	0.000	0.000	0.000
169	A	204	ASP	-1	-0.816	-0.904	42.600	7.083	7.083	0.000	0.000	0.000	0.000
170	A	205	VAL	0	-0.029	-0.018	40.272	0.189	0.189	0.000	0.000	0.000	0.000
171	A	206	ARG	1	0.837	0.906	37.345	-7.720	-7.720	0.000	0.000	0.000	0.000
172	A	207	ARG	1	0.844	0.929	37.535	-7.760	-7.760	0.000	0.000	0.000	0.000
173	A	208	ILE	0	0.037	0.011	33.330	-0.180	-0.180	0.000	0.000	0.000	0.000
174	A	209	GLY	0	0.022	0.027	34.623	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	210	SER	0	-0.037	-0.048	28.395	0.126	0.126	0.000	0.000	0.000	0.000
176	A	211	ALA	0	0.077	0.054	28.465	0.066	0.066	0.000	0.000	0.000	0.000
177	A	212	ALA	0	0.008	0.007	24.085	0.231	0.231	0.000	0.000	0.000	0.000
178	A	213	LEU	0	0.012	-0.002	25.624	0.337	0.337	0.000	0.000	0.000	0.000
179	A	214	ASP	-1	-0.860	-0.931	27.672	9.417	9.417	0.000	0.000	0.000	0.000
180	A	215	LEU	0	-0.064	-0.024	24.985	0.047	0.047	0.000	0.000	0.000	0.000
181	A	216	CYS	0	-0.025	-0.019	23.808	0.428	0.428	0.000	0.000	0.000	0.000
182	A	217	MET	0	-0.058	-0.024	25.769	-0.101	-0.101	0.000	0.000	0.000	0.000
183	A	218	VAL	0	-0.006	0.012	28.513	-0.088	-0.088	0.000	0.000	0.000	0.000
184	A	219	ALA	0	-0.017	-0.013	24.127	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	220	ALA	0	-0.056	-0.038	26.266	0.094	0.094	0.000	0.000	0.000	0.000
186	A	221	GLY	0	0.023	0.022	27.842	-0.178	-0.178	0.000	0.000	0.000	0.000
187	A	222	ARG	1	0.851	0.919	29.003	-10.671	-10.671	0.000	0.000	0.000	0.000
188	A	223	LEU	0	-0.023	-0.006	32.197	-0.322	-0.322	0.000	0.000	0.000	0.000
189	A	224	ASP	-1	-0.752	-0.831	32.622	8.902	8.902	0.000	0.000	0.000	0.000
190	A	225	ALA	0	-0.016	-0.018	32.752	0.178	0.178	0.000	0.000	0.000	0.000
191	A	226	TYR	0	-0.047	-0.062	29.523	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	227	TYR	0	-0.047	-0.032	32.749	0.046	0.046	0.000	0.000	0.000	0.000
193	A	228	GLU	-1	-0.828	-0.895	32.519	9.042	9.042	0.000	0.000	0.000	0.000
194	A	229	HIS	0	-0.027	-0.006	33.520	0.247	0.247	0.000	0.000	0.000	0.000
195	A	230	GLY	0	-0.015	-0.013	33.579	-0.184	-0.184	0.000	0.000	0.000	0.000
196	A	231	VAL	0	-0.001	-0.011	27.997	-0.079	-0.079	0.000	0.000	0.000	0.000
197	A	232	GLN	0	0.064	0.039	27.358	0.140	0.140	0.000	0.000	0.000	0.000
198	A	233	VAL	0	0.050	0.004	22.140	0.142	0.142	0.000	0.000	0.000	0.000
199	A	234	TRP	0	-0.003	-0.018	21.853	0.645	0.645	0.000	0.000	0.000	0.000
200	A	235	ASH	0	-0.073	-0.064	22.614	0.129	0.129	0.000	0.000	0.000	0.000
201	A	236	CYS	0	-0.061	-0.029	24.372	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	237	ALA	0	0.005	0.016	19.490	0.269	0.269	0.000	0.000	0.000	0.000
203	A	238	ALA	0	0.027	0.002	18.279	0.461	0.461	0.000	0.000	0.000	0.000
204	A	239	GLY	0	0.069	0.019	19.207	0.273	0.273	0.000	0.000	0.000	0.000
205	A	240	ALA	0	0.003	0.007	22.239	-0.146	-0.146	0.000	0.000	0.000	0.000
206	A	241	LEU	0	-0.030	0.004	14.982	-0.077	-0.077	0.000	0.000	0.000	0.000
207	A	242	ILE	0	-0.001	-0.002	18.693	0.131	0.131	0.000	0.000	0.000	0.000
208	A	243	ALA	0	0.043	0.009	20.527	-0.135	-0.135	0.000	0.000	0.000	0.000
209	A	244	ALA	0	-0.013	0.001	20.930	-0.219	-0.219	0.000	0.000	0.000	0.000
210	A	245	GLU	-1	-0.821	-0.911	16.968	17.277	17.277	0.000	0.000	0.000	0.000
211	A	246	ALA	0	-0.032	-0.002	20.305	0.114	0.114	0.000	0.000	0.000	0.000
212	A	247	GLY	0	-0.076	-0.055	23.431	-0.522	-0.522	0.000	0.000	0.000	0.000
213	A	248	ALA	0	-0.008	0.010	25.315	-0.458	-0.458	0.000	0.000	0.000	0.000
214	A	249	ARG	1	0.817	0.872	26.016	-9.250	-9.250	0.000	0.000	0.000	0.000
215	A	250	VAL	0	-0.015	-0.020	24.900	-0.220	-0.220	0.000	0.000	0.000	0.000
216	A	251	LEU	0	-0.055	-0.020	26.567	0.219	0.219	0.000	0.000	0.000	0.000
217	A	252	LEU	0	0.016	0.000	23.789	-0.187	-0.187	0.000	0.000	0.000	0.000
218	A	253	SER	0	0.061	0.046	28.024	0.061	0.061	0.000	0.000	0.000	0.000
219	A	254	THR	0	-0.020	-0.040	30.545	0.166	0.166	0.000	0.000	0.000	0.000
220	A	255	PRO	0	-0.009	0.028	33.039	-0.290	-0.290	0.000	0.000	0.000	0.000
221	A	256	ARG	1	0.865	0.930	28.801	-10.195	-10.195	0.000	0.000	0.000	0.000
222	A	257	ALA	0	0.017	0.026	36.145	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	258	GLY	0	-0.008	-0.010	38.949	-0.167	-0.167	0.000	0.000	0.000	0.000
224	A	259	GLY	0	0.022	0.006	36.038	-0.105	-0.105	0.000	0.000	0.000	0.000
225	A	260	ALA	0	0.020	0.002	31.434	0.072	0.072	0.000	0.000	0.000	0.000
226	A	261	GLY	0	0.037	0.042	30.353	0.329	0.329	0.000	0.000	0.000	0.000
227	A	262	LEU	0	0.009	-0.022	26.152	-0.114	-0.114	0.000	0.000	0.000	0.000
228	A	263	VAL	0	-0.011	0.015	30.690	-0.187	-0.187	0.000	0.000	0.000	0.000
229	A	264	VAL	0	-0.002	0.004	28.149	0.296	0.296	0.000	0.000	0.000	0.000
230	A	265	VAL	0	0.030	0.010	30.239	-0.356	-0.356	0.000	0.000	0.000	0.000
231	A	266	ALA	0	-0.004	-0.003	28.244	0.387	0.387	0.000	0.000	0.000	0.000
232	A	267	ALA	0	0.024	0.011	29.821	-0.302	-0.302	0.000	0.000	0.000	0.000
233	A	268	ALA	0	0.096	0.052	30.404	0.350	0.350	0.000	0.000	0.000	0.000
234	A	269	PRO	0	-0.007	-0.023	29.725	-0.244	-0.244	0.000	0.000	0.000	0.000
235	A	270	GLY	0	-0.008	0.004	31.898	-0.141	-0.141	0.000	0.000	0.000	0.000
236	A	271	ILE	0	0.027	0.029	34.898	-0.228	-0.228	0.000	0.000	0.000	0.000
237	A	272	ALA	0	-0.043	-0.017	32.658	-0.094	-0.094	0.000	0.000	0.000	0.000
238	A	273	ASP	-1	-0.786	-0.868	34.698	8.785	8.785	0.000	0.000	0.000	0.000
239	A	274	GLU	-1	-0.845	-0.927	37.124	7.232	7.232	0.000	0.000	0.000	0.000
240	A	275	LEU	0	0.007	0.008	35.216	-0.167	-0.167	0.000	0.000	0.000	0.000
241	A	276	LEU	0	-0.017	-0.030	33.452	-0.080	-0.080	0.000	0.000	0.000	0.000
242	A	277	ALA	0	0.035	0.021	37.743	-0.132	-0.132	0.000	0.000	0.000	0.000
243	A	278	ALA	0	-0.008	-0.004	41.263	-0.166	-0.166	0.000	0.000	0.000	0.000
244	A	279	LEU	0	-0.007	-0.006	37.097	-0.121	-0.121	0.000	0.000	0.000	0.000
245	A	280	GLN	0	-0.052	-0.033	39.379	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	281	ARG	1	0.883	0.958	41.741	-6.608	-6.608	0.000	0.000	0.000	0.000
247	A	282	PHE	0	-0.048	-0.038	44.131	-0.245	-0.245	0.000	0.000	0.000	0.000
248	A	283	ASN	0	-0.053	-0.016	42.547	-0.026	-0.026	0.000	0.000	0.000	0.000
249	A	284	GLY	0	0.058	0.016	40.084	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	285	LEU	0	-0.020	0.019	34.272	0.243	0.243	0.000	0.000	0.000	0.000
251	A	286	GLU	-1	-0.850	-0.931	35.842	7.976	7.976	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)