FMO DATABASE

FMODB ID: 522ZZ

Calculation Name: 3ZGX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZGX

Chain ID: A

ChEMBL ID:

UniProt ID: P35154

Base Structure: X-ray

Registration Date: 2023-06-21

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	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5306762.897869
FMO2-HF: Nuclear repulsion	5165171.740955
FMO2-HF: Total energy	-141591.156914
FMO2-MP2: Total energy	-142008.549876

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:1:MET)

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

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.
-9.534	-0.977	7.449	-5.674	-10.333	-0.024

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.018

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	3	LEU	0	0.014	-0.001	3.814	-1.641	0.471	-0.018	-1.034	-1.061	0.006
4	A	4	LYS	1	0.794	0.893	6.022	2.139	2.139	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.834	0.906	8.521	1.098	1.098	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.044	0.032	10.484	-0.155	-0.155	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.840	-0.867	12.980	-0.616	-0.616	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.027	0.012	16.066	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.013	-0.010	18.712	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.043	0.027	21.973	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.027	0.022	19.430	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.837	0.915	21.999	0.191	0.191	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.019	-0.016	24.408	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.038	-0.027	20.935	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.073	0.059	24.658	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.841	-0.928	26.134	-0.208	-0.208	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.948	0.955	21.467	0.285	0.285	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.068	-0.018	20.378	0.017	0.017	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.057	-0.042	16.570	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.008	14.991	0.041	0.041	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.868	-0.956	13.651	-0.911	-0.911	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.056	-0.031	10.375	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.071	0.042	10.332	-0.260	-0.260	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.960	0.993	6.248	1.477	1.477	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.068	0.034	8.163	0.228	0.228	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.049	0.032	10.010	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.054	-0.029	13.256	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.004	0.001	15.184	0.051	0.051	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.004	-0.002	17.515	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.027	0.021	20.286	0.035	0.035	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.088	0.018	24.123	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.013	0.002	26.550	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.026	-0.010	29.294	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.123	0.082	29.679	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.201	-0.160	29.669	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.135	0.066	26.772	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.859	0.909	22.579	0.155	0.155	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.020	-0.017	21.234	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.013	0.016	20.663	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.040	0.021	15.451	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.000	-0.030	15.047	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.772	-0.865	15.091	-0.185	-0.185	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.068	0.068	15.636	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.018	0.018	9.864	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.774	0.862	12.276	0.200	0.200	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.026	0.001	14.236	0.064	0.064	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.042	-0.027	11.177	0.059	0.059	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.067	-0.033	7.514	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.032	-0.007	11.520	0.111	0.111	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.875	-0.933	14.026	0.154	0.154	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.053	-0.042	15.945	-0.071	-0.071	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.090	-0.046	18.877	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	77	LEU	0	-0.023	-0.027	35.195	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	78	DAL	0	-0.009	-0.005	36.214	0.006	0.006	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.911	-0.957	31.683	-0.157	-0.157	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.058	-0.019	33.951	0.005	0.005	0.000	0.000	0.000	0.000
57	A	81	THR	0	0.007	0.002	32.878	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	82	LEU	0	0.010	-0.003	27.839	0.000	0.000	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.017	-0.020	29.818	0.001	0.001	0.000	0.000	0.000	0.000
60	A	84	LEU	0	-0.024	-0.005	24.851	0.009	0.009	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.862	-0.917	21.798	-0.176	-0.176	0.000	0.000	0.000	0.000
62	A	86	ASN	0	-0.036	-0.029	17.957	0.036	0.036	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.839	-0.919	15.243	-0.401	-0.401	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.881	-0.944	13.373	-0.469	-0.469	0.000	0.000	0.000	0.000
65	A	89	HIS	0	0.029	0.002	7.151	-0.123	-0.123	0.000	0.000	0.000	0.000
66	A	90	PHE	0	-0.056	-0.023	8.839	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.045	-0.014	2.205	-0.322	0.069	1.318	-0.589	-1.120	0.001
68	A	92	PRO	0	0.013	0.002	4.384	-0.153	0.306	0.000	-0.105	-0.354	0.000
69	A	93	ILE	0	-0.036	-0.014	2.212	-7.219	-4.131	4.512	-3.256	-4.344	-0.026
70	A	94	ASP	-1	-0.853	-0.918	2.240	-2.606	-1.171	1.549	-0.693	-2.291	-0.005
71	A	95	PHE	0	-0.074	-0.039	3.436	0.315	0.201	0.051	0.279	-0.216	0.000
72	A	96	HIS	0	0.004	0.003	6.515	-0.291	-0.291	0.000	0.000	0.000	0.000
73	A	97	GLH	0	-0.017	-0.022	7.135	-0.394	-0.394	0.000	0.000	0.000	0.000
74	A	98	VAL	0	-0.030	-0.009	5.842	0.335	0.335	0.000	0.000	0.000	0.000
75	A	99	SER	0	-0.019	0.002	7.246	-0.200	-0.200	0.000	0.000	0.000	0.000
76	A	100	VAL	0	-0.005	-0.006	7.897	0.214	0.214	0.000	0.000	0.000	0.000
77	A	101	THR	0	0.021	0.009	10.583	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	102	ARG	1	0.848	0.936	14.016	0.208	0.208	0.000	0.000	0.000	0.000
79	A	103	ARG	1	0.861	0.915	16.620	0.226	0.226	0.000	0.000	0.000	0.000
80	A	104	VAL	0	-0.043	-0.022	20.435	0.030	0.030	0.000	0.000	0.000	0.000
81	A	105	TYR	0	0.030	0.000	23.508	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	106	ARG	1	0.803	0.916	27.280	0.080	0.080	0.000	0.000	0.000	0.000
83	A	107	SER	0	0.019	-0.013	30.705	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	108	GLY	0	-0.049	-0.045	28.861	0.004	0.004	0.000	0.000	0.000	0.000
85	A	109	GLU	-1	-0.892	-0.912	26.679	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	110	SER	0	0.011	0.001	21.567	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	111	GLU	-1	-0.866	-0.894	20.901	-0.132	-0.132	0.000	0.000	0.000	0.000
88	A	112	PHE	0	0.053	-0.008	14.794	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	113	LEU	0	-0.016	0.012	15.826	0.035	0.035	0.000	0.000	0.000	0.000
90	A	114	ILE	0	0.092	0.060	10.835	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	115	ASN	0	-0.012	-0.020	10.859	-0.084	-0.084	0.000	0.000	0.000	0.000
92	A	116	ASN	0	0.002	-0.008	13.360	0.029	0.029	0.000	0.000	0.000	0.000
93	A	117	GLN	0	-0.016	-0.004	16.209	0.056	0.056	0.000	0.000	0.000	0.000
94	A	118	PRO	0	-0.011	-0.008	17.043	0.002	0.002	0.000	0.000	0.000	0.000
95	A	119	CYS	0	-0.073	-0.029	15.551	0.023	0.023	0.000	0.000	0.000	0.000
96	A	120	ARG	1	0.845	0.901	18.211	-0.153	-0.153	0.000	0.000	0.000	0.000
97	A	121	LEU	0	0.105	0.027	16.119	0.005	0.005	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.905	0.967	15.284	-0.237	-0.237	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.798	-0.904	14.995	0.227	0.227	0.000	0.000	0.000	0.000
100	A	124	ILE	0	0.001	0.017	10.660	0.032	0.032	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.035	-0.019	10.257	0.091	0.091	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.847	-0.918	9.788	0.927	0.927	0.000	0.000	0.000	0.000
103	A	127	LEU	0	0.050	0.027	4.894	0.144	0.144	0.000	0.000	0.000	0.000
104	A	128	PHE	0	-0.045	-0.021	5.029	0.834	0.834	0.000	0.000	0.000	0.000
105	A	129	MET	0	-0.129	-0.077	8.138	0.003	0.003	0.000	0.000	0.000	0.000
106	A	130	ASP	-1	-0.891	-0.936	10.141	0.798	0.798	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.023	-0.020	5.696	0.391	0.391	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.078	-0.024	7.680	-0.225	-0.225	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.003	-0.003	3.930	-0.224	0.257	0.021	-0.094	-0.408	0.000
110	A	134	GLY	0	0.009	0.003	7.470	0.170	0.170	0.000	0.000	0.000	0.000
111	A	135	LYS	1	0.649	0.834	10.233	-0.852	-0.852	0.000	0.000	0.000	0.000
112	A	136	GLU	-1	-0.848	-0.919	12.146	0.487	0.487	0.000	0.000	0.000	0.000
113	A	137	ALA	0	0.066	0.004	7.573	0.309	0.309	0.000	0.000	0.000	0.000
114	A	138	PHE	0	0.021	0.007	6.948	0.116	0.116	0.000	0.000	0.000	0.000
115	A	139	SER	0	0.004	0.005	8.970	0.017	0.017	0.000	0.000	0.000	0.000
116	A	140	ILE	0	0.015	-0.005	11.720	-0.136	-0.136	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.006	0.001	14.259	0.045	0.045	0.000	0.000	0.000	0.000
118	A	142	SER	0	0.061	0.031	17.562	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	143	GLN	0	-0.025	-0.026	20.689	0.028	0.028	0.000	0.000	0.000	0.000
120	A	144	GLY	0	0.068	0.035	24.246	0.014	0.014	0.000	0.000	0.000	0.000
121	A	145	LYS	1	0.985	1.017	16.769	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	146	VAL	0	-0.014	-0.015	21.983	0.024	0.024	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.849	-0.911	24.201	0.011	0.011	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.952	-0.962	22.878	0.069	0.069	0.000	0.000	0.000	0.000
125	A	149	ILE	0	-0.022	-0.008	23.732	0.009	0.009	0.000	0.000	0.000	0.000
126	A	150	LEU	0	-0.041	-0.011	25.964	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	SER	0	-0.079	-0.046	29.024	0.001	0.001	0.000	0.000	0.000	0.000
128	A	152	SER	0	-0.067	-0.022	28.440	0.004	0.004	0.000	0.000	0.000	0.000
129	A	153	LYS	1	0.907	0.926	30.681	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	154	ALA	0	-0.005	-0.025	31.583	0.007	0.007	0.000	0.000	0.000	0.000
131	A	155	GLU	-1	-0.911	-0.943	31.755	0.141	0.141	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.774	-0.880	28.679	0.128	0.128	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.917	0.975	26.412	-0.096	-0.096	0.000	0.000	0.000	0.000
134	A	158	ARG	1	0.868	0.932	25.700	-0.167	-0.167	0.000	0.000	0.000	0.000
135	A	159	SER	0	0.009	-0.004	24.345	0.026	0.026	0.000	0.000	0.000	0.000
136	A	160	ILE	0	-0.030	-0.021	19.077	0.032	0.032	0.000	0.000	0.000	0.000
137	A	161	PHE	0	0.019	-0.008	21.055	0.035	0.035	0.000	0.000	0.000	0.000
138	A	162	GLU	-1	-0.794	-0.872	22.876	0.257	0.257	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.883	-0.938	16.332	0.626	0.626	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.061	0.037	18.077	0.064	0.064	0.000	0.000	0.000	0.000
141	A	165	ALA	0	-0.007	0.013	19.151	0.043	0.043	0.000	0.000	0.000	0.000
142	A	166	GLY	0	-0.052	-0.024	19.372	0.004	0.004	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.004	0.004	19.984	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	168	LEU	0	0.005	-0.003	20.815	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	169	LYS	1	0.979	0.987	17.614	-0.611	-0.611	0.000	0.000	0.000	0.000
146	A	170	TYR	0	0.036	0.004	23.025	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.918	0.942	25.908	-0.248	-0.248	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.076	-0.039	24.441	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	173	ARG	1	0.904	0.943	23.399	-0.327	-0.327	0.000	0.000	0.000	0.000
150	A	174	LYS	1	0.884	0.948	28.316	-0.196	-0.196	0.000	0.000	0.000	0.000
151	A	175	LYS	1	0.844	0.925	30.616	-0.171	-0.171	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.916	0.946	29.772	-0.180	-0.180	0.000	0.000	0.000	0.000
153	A	177	ALA	0	0.032	0.010	32.329	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.741	-0.869	33.991	0.149	0.149	0.000	0.000	0.000	0.000
155	A	179	ASN	0	-0.082	-0.049	35.363	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	180	LYS	1	0.880	0.957	35.206	-0.143	-0.143	0.000	0.000	0.000	0.000
157	A	181	LEU	0	0.043	0.022	37.479	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	182	PHE	0	0.006	-0.005	39.779	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	183	GLU	-1	-0.900	-0.942	38.722	0.112	0.112	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.035	-0.010	40.812	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	185	GLN	0	0.024	0.007	43.663	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.868	-0.933	45.833	0.070	0.070	0.000	0.000	0.000	0.000
163	A	187	ASN	0	-0.071	-0.058	45.435	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	188	LEU	0	0.055	0.030	47.247	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	189	ASN	0	0.009	0.025	49.822	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.925	0.948	49.122	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	191	VAL	0	-0.026	-0.018	52.070	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.884	-0.934	53.871	0.063	0.063	0.000	0.000	0.000	0.000
169	A	193	ASP	-1	-0.942	-0.966	56.153	0.055	0.055	0.000	0.000	0.000	0.000
170	A	194	ILE	0	-0.032	-0.020	56.297	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	195	LEU	0	-0.009	-0.007	57.601	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	196	HIS	0	0.019	0.010	60.040	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.985	-0.978	61.974	0.044	0.044	0.000	0.000	0.000	0.000
174	A	198	LEU	0	-0.149	-0.076	60.996	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.924	-0.950	64.472	0.044	0.044	0.000	0.000	0.000	0.000
176	A	200	GLY	0	-0.090	-0.038	66.738	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	994	PHE	0	-0.007	-0.033	69.212	0.000	0.000	0.000	0.000	0.000	0.000
178	A	995	GLU	-1	-0.836	-0.926	67.160	0.038	0.038	0.000	0.000	0.000	0.000
179	A	996	ARG	1	0.883	0.959	64.009	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	997	VAL	0	0.020	-0.001	64.113	0.001	0.001	0.000	0.000	0.000	0.000
181	A	998	ASN	0	0.040	0.008	63.829	0.002	0.002	0.000	0.000	0.000	0.000
182	A	999	GLU	-1	-0.797	-0.869	62.566	0.046	0.046	0.000	0.000	0.000	0.000
183	A	1000	ARG	1	0.948	0.985	57.550	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	1001	TYR	0	0.055	0.026	59.152	0.003	0.003	0.000	0.000	0.000	0.000
185	A	1002	LYS	1	0.818	0.883	59.793	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	1003	PHE	0	0.017	0.014	52.932	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1004	LEU	0	-0.064	-0.016	54.755	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1005	SER	0	-0.032	-0.054	54.830	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1006	GLU	-1	-0.885	-0.917	54.172	0.067	0.067	0.000	0.000	0.000	0.000
190	A	1007	GLN	0	-0.079	-0.060	49.351	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1008	LYS	1	0.786	0.881	50.462	-0.062	-0.062	0.000	0.000	0.000	0.000
192	A	1009	GLU	-1	-0.916	-0.944	50.640	0.066	0.066	0.000	0.000	0.000	0.000
193	A	1010	ASP	-1	-0.845	-0.911	48.076	0.088	0.088	0.000	0.000	0.000	0.000
194	A	1011	LEU	0	-0.025	-0.009	44.818	0.005	0.005	0.000	0.000	0.000	0.000
195	A	1012	THR	0	-0.045	-0.045	45.836	0.004	0.004	0.000	0.000	0.000	0.000
196	A	1013	GLU	-1	-0.941	-0.953	46.292	0.089	0.089	0.000	0.000	0.000	0.000
197	A	1014	ALA	0	0.005	-0.002	42.210	0.005	0.005	0.000	0.000	0.000	0.000
198	A	1015	LYS	1	0.882	0.940	41.911	-0.087	-0.087	0.000	0.000	0.000	0.000
199	A	1016	ASN	0	-0.008	-0.015	42.006	0.006	0.006	0.000	0.000	0.000	0.000
200	A	1017	THR	0	0.023	0.014	40.942	0.005	0.005	0.000	0.000	0.000	0.000
201	A	1018	LEU	0	-0.020	0.004	36.479	0.009	0.009	0.000	0.000	0.000	0.000
202	A	1019	PHE	0	-0.019	-0.021	37.389	0.009	0.009	0.000	0.000	0.000	0.000
203	A	1020	GLN	0	-0.013	0.014	38.571	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	1021	VAL	0	0.039	0.007	33.581	0.007	0.007	0.000	0.000	0.000	0.000
205	A	1022	ILE	0	-0.069	-0.042	33.933	0.012	0.012	0.000	0.000	0.000	0.000
206	A	1023	GLU	-1	-0.861	-0.912	34.275	0.135	0.135	0.000	0.000	0.000	0.000
207	A	1024	GLU	-1	-0.849	-0.913	34.313	0.162	0.162	0.000	0.000	0.000	0.000
208	A	1025	MET	0	-0.021	-0.016	28.131	0.014	0.014	0.000	0.000	0.000	0.000
209	A	1026	ASP	-1	-0.787	-0.868	30.425	0.205	0.205	0.000	0.000	0.000	0.000
210	A	1027	GLU	-1	-0.859	-0.918	32.193	0.169	0.169	0.000	0.000	0.000	0.000
211	A	1028	GLU	-1	-0.891	-0.957	28.129	0.222	0.222	0.000	0.000	0.000	0.000
212	A	1029	MET	0	-0.049	-0.007	27.351	0.021	0.021	0.000	0.000	0.000	0.000
213	A	1030	THR	0	-0.044	-0.047	27.638	0.012	0.012	0.000	0.000	0.000	0.000
214	A	1031	LYS	1	0.800	0.909	29.339	-0.190	-0.190	0.000	0.000	0.000	0.000
215	A	1032	ARG	1	0.806	0.882	23.203	-0.315	-0.315	0.000	0.000	0.000	0.000
216	A	1033	PHE	0	-0.015	-0.010	24.848	0.020	0.020	0.000	0.000	0.000	0.000
217	A	1034	ASN	0	0.024	-0.019	25.857	0.018	0.018	0.000	0.000	0.000	0.000
218	A	1035	ASP	-1	-0.779	-0.843	25.289	0.260	0.260	0.000	0.000	0.000	0.000
219	A	1036	THR	0	-0.054	-0.021	21.019	0.013	0.013	0.000	0.000	0.000	0.000
220	A	1037	PHE	0	-0.032	-0.021	23.762	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	1038	VAL	0	-0.038	-0.031	26.286	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	1039	GLN	0	-0.010	-0.005	21.559	0.006	0.006	0.000	0.000	0.000	0.000
223	A	1040	ILE	0	0.008	0.000	21.446	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	1041	ARG	1	0.910	0.941	23.909	-0.177	-0.177	0.000	0.000	0.000	0.000
225	A	1042	SER	0	-0.027	-0.008	25.801	-0.019	-0.019	0.000	0.000	0.000	0.000
226	A	1043	HIS	0	0.018	-0.003	21.282	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	1044	PHE	0	0.030	0.040	24.179	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	1045	ASP	-1	-0.738	-0.852	25.876	0.087	0.087	0.000	0.000	0.000	0.000
229	A	1046	GLN	0	-0.055	-0.032	24.149	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	1047	VAL	0	0.000	0.009	21.686	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	1048	PHE	0	0.021	0.023	24.867	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	1049	ARG	1	0.751	0.854	27.933	-0.111	-0.111	0.000	0.000	0.000	0.000
233	A	1050	SER	0	-0.044	-0.009	25.080	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	1051	LEU	0	0.006	0.021	23.358	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	1052	PHE	0	-0.004	-0.008	27.483	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	1053	GLY	0	-0.033	0.010	30.819	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	1054	GLY	0	0.017	-0.033	32.392	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	1055	GLY	0	-0.012	-0.001	33.116	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	1056	ARG	1	0.908	0.951	33.502	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	1057	ALA	0	-0.001	0.000	29.919	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	1058	GLU	-1	-0.900	-0.935	31.245	0.129	0.129	0.000	0.000	0.000	0.000
242	A	1059	LEU	0	0.000	0.004	26.252	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	1060	ARG	1	0.831	0.884	30.929	-0.097	-0.097	0.000	0.000	0.000	0.000
244	A	1061	LEU	0	0.025	0.005	31.262	0.008	0.008	0.000	0.000	0.000	0.000
245	A	1062	THR	0	-0.076	-0.052	34.491	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	1063	ASP	-1	-0.885	-0.942	36.314	0.108	0.108	0.000	0.000	0.000	0.000
247	A	1064	PRO	0	-0.050	-0.023	36.517	0.007	0.007	0.000	0.000	0.000	0.000
248	A	1065	ASN	0	0.014	-0.003	36.106	0.012	0.012	0.000	0.000	0.000	0.000
249	A	1066	ASP	-1	-0.769	-0.882	37.343	0.119	0.119	0.000	0.000	0.000	0.000
250	A	1067	LEU	0	0.002	0.000	30.151	0.005	0.005	0.000	0.000	0.000	0.000
251	A	1068	LEU	0	-0.040	-0.026	30.870	0.005	0.005	0.000	0.000	0.000	0.000
252	A	1069	HIS	0	-0.077	-0.068	31.357	0.012	0.012	0.000	0.000	0.000	0.000
253	A	1070	SER	0	0.023	0.055	33.591	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	1071	GLY	0	0.055	0.035	32.322	0.007	0.007	0.000	0.000	0.000	0.000
255	A	1072	VAL	0	-0.045	-0.024	28.031	0.003	0.003	0.000	0.000	0.000	0.000
256	A	1073	GLU	-1	-0.825	-0.872	31.128	0.092	0.092	0.000	0.000	0.000	0.000
257	A	1074	ILE	0	0.006	-0.007	27.411	0.008	0.008	0.000	0.000	0.000	0.000
258	A	1075	ILE	0	-0.046	-0.011	31.575	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	1076	ALA	0	0.063	0.014	31.746	0.006	0.006	0.000	0.000	0.000	0.000
260	A	1077	GLN	0	-0.062	-0.010	33.823	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	1078	PRO	0	0.024	0.019	34.028	0.004	0.004	0.000	0.000	0.000	0.000
262	A	1079	PRO	0	0.032	0.011	34.618	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1080	GLY	0	-0.009	0.003	37.578	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	1081	LYS	1	0.874	0.950	39.478	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	1082	LYS	1	1.012	0.997	40.014	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	1083	LEU	0	-0.003	-0.004	36.892	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1084	GLN	0	-0.044	-0.039	38.421	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	1085	ASN	0	0.044	0.017	37.144	0.007	0.007	0.000	0.000	0.000	0.000
269	A	1086	LEU	0	0.060	0.038	31.131	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	1087	ASN	0	-0.035	-0.040	32.617	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	1088	LEU	0	0.088	0.056	36.419	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1089	LEU	0	-0.087	-0.037	34.241	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	1090	SER	0	-0.003	-0.008	35.975	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	1091	GLY	0	0.126	0.060	34.831	0.003	0.003	0.000	0.000	0.000	0.000
275	A	1092	GLY	0	0.018	-0.003	31.237	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1093	GLU	-1	-0.885	-0.954	30.469	0.024	0.024	0.000	0.000	0.000	0.000
277	A	1094	ARG	1	0.804	0.882	29.570	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	1095	ALA	0	0.007	0.008	27.566	0.007	0.007	0.000	0.000	0.000	0.000
279	A	1096	LEU	0	0.058	0.031	25.709	0.010	0.010	0.000	0.000	0.000	0.000
280	A	1097	THR	0	-0.051	-0.029	25.945	0.015	0.015	0.000	0.000	0.000	0.000
281	A	1098	ALA	0	0.054	0.033	24.606	0.018	0.018	0.000	0.000	0.000	0.000
282	A	1099	ILE	0	0.028	0.017	21.044	0.020	0.020	0.000	0.000	0.000	0.000
283	A	1100	ALA	0	-0.019	-0.013	21.406	0.017	0.017	0.000	0.000	0.000	0.000
284	A	1101	LEU	0	-0.002	-0.011	22.617	0.022	0.022	0.000	0.000	0.000	0.000
285	A	1102	LEU	0	-0.015	0.013	18.336	0.036	0.036	0.000	0.000	0.000	0.000
286	A	1103	PHE	0	0.033	0.014	16.369	0.044	0.044	0.000	0.000	0.000	0.000
287	A	1104	SER	0	-0.077	-0.061	17.800	0.050	0.050	0.000	0.000	0.000	0.000
288	A	1105	ILE	0	0.042	0.011	17.240	0.035	0.035	0.000	0.000	0.000	0.000
289	A	1106	LEU	0	-0.024	-0.002	11.720	0.062	0.062	0.000	0.000	0.000	0.000
290	A	1107	LYS	1	0.853	0.922	14.399	-0.197	-0.197	0.000	0.000	0.000	0.000
291	A	1108	VAL	0	-0.054	-0.023	16.213	0.046	0.046	0.000	0.000	0.000	0.000
292	A	1109	ARG	1	0.820	0.922	13.732	-0.660	-0.660	0.000	0.000	0.000	0.000
293	A	1110	PRO	0	0.012	0.027	10.455	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	1111	VAL	0	0.011	0.001	8.140	0.219	0.219	0.000	0.000	0.000	0.000
295	A	1112	PRO	0	-0.012	-0.007	3.635	-1.042	-0.491	0.017	-0.124	-0.444	0.000
296	A	1113	PHE	0	0.027	-0.010	4.338	-1.276	-1.122	-0.001	-0.058	-0.095	0.000
297	A	1114	CYS	0	-0.034	0.004	7.161	0.348	0.348	0.000	0.000	0.000	0.000
298	A	1115	VAL	0	0.037	0.029	10.823	-0.101	-0.101	0.000	0.000	0.000	0.000
299	A	1116	LEU	0	-0.017	-0.021	13.445	0.099	0.099	0.000	0.000	0.000	0.000
300	A	1117	ASP	-1	-0.824	-0.894	17.162	-0.218	-0.218	0.000	0.000	0.000	0.000
301	A	1118	GLU	-1	-0.772	-0.868	19.687	-0.106	-0.106	0.000	0.000	0.000	0.000
302	A	1119	VAL	0	0.012	0.016	20.372	0.023	0.023	0.000	0.000	0.000	0.000
303	A	1120	GLU	-1	-0.809	-0.913	22.636	-0.102	-0.102	0.000	0.000	0.000	0.000
304	A	1121	ALA	0	-0.024	-0.019	25.237	0.005	0.005	0.000	0.000	0.000	0.000
305	A	1122	ALA	0	0.004	0.011	28.168	0.003	0.003	0.000	0.000	0.000	0.000
306	A	1123	LEU	0	-0.027	0.008	25.600	0.009	0.009	0.000	0.000	0.000	0.000
307	A	1124	ASP	-1	-0.809	-0.917	30.003	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	1125	GLU	-1	-0.887	-0.942	30.726	-0.060	-0.060	0.000	0.000	0.000	0.000
309	A	1126	ALA	0	0.084	0.045	29.433	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	1127	ASN	0	-0.039	-0.013	28.916	0.009	0.009	0.000	0.000	0.000	0.000
311	A	1128	VAL	0	0.028	0.004	26.117	0.002	0.002	0.000	0.000	0.000	0.000
312	A	1129	PHE	0	-0.048	0.003	25.305	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	1130	ARG	1	0.957	0.947	24.640	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	1131	PHE	0	-0.010	-0.005	19.981	0.017	0.017	0.000	0.000	0.000	0.000
315	A	1132	ALA	0	0.047	0.023	21.121	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1133	GLN	0	-0.107	-0.064	20.465	0.002	0.002	0.000	0.000	0.000	0.000
317	A	1134	TYR	0	-0.046	-0.034	19.413	0.014	0.014	0.000	0.000	0.000	0.000
318	A	1135	LEU	0	0.026	0.015	15.773	0.026	0.026	0.000	0.000	0.000	0.000
319	A	1136	LYS	1	0.811	0.915	15.895	0.175	0.175	0.000	0.000	0.000	0.000
320	A	1137	LYS	1	0.799	0.891	16.839	0.020	0.020	0.000	0.000	0.000	0.000
321	A	1138	TYR	0	-0.058	0.011	13.240	0.045	0.045	0.000	0.000	0.000	0.000
322	A	1139	SER	0	0.030	0.006	11.959	-0.102	-0.102	0.000	0.000	0.000	0.000
323	A	1140	SER	0	-0.058	-0.024	9.865	-0.071	-0.071	0.000	0.000	0.000	0.000
324	A	1141	ASP	-1	-0.858	-0.928	9.039	0.404	0.404	0.000	0.000	0.000	0.000
325	A	1142	THR	0	-0.040	-0.014	6.735	0.283	0.283	0.000	0.000	0.000	0.000
326	A	1143	GLN	0	-0.031	-0.028	6.408	-0.867	-0.867	0.000	0.000	0.000	0.000
327	A	1144	PHE	0	-0.059	-0.019	8.053	0.069	0.069	0.000	0.000	0.000	0.000
328	A	1145	ILE	0	0.014	0.000	10.249	-0.033	-0.033	0.000	0.000	0.000	0.000
329	A	1146	VAL	0	-0.001	0.010	13.474	0.064	0.064	0.000	0.000	0.000	0.000
330	A	1147	ILE	0	-0.020	-0.016	16.911	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	1148	THR	0	-0.036	-0.036	19.606	0.042	0.042	0.000	0.000	0.000	0.000
332	A	1149	HIS	0	-0.001	0.007	23.317	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	1150	ARG	1	0.837	0.914	25.857	0.079	0.079	0.000	0.000	0.000	0.000
334	A	1151	LYS	1	0.934	0.945	26.157	0.064	0.064	0.000	0.000	0.000	0.000
335	A	1152	GLY	0	0.004	0.003	26.793	-0.006	-0.006	0.000	0.000	0.000	0.000
336	A	1153	THR	0	0.039	-0.019	20.612	0.006	0.006	0.000	0.000	0.000	0.000
337	A	1154	MET	0	-0.015	-0.003	22.497	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	1155	GLU	-1	-0.963	-0.976	23.645	-0.126	-0.126	0.000	0.000	0.000	0.000
339	A	1156	GLU	-1	-0.834	-0.905	21.987	-0.093	-0.093	0.000	0.000	0.000	0.000
340	A	1157	ALA	0	-0.041	0.004	19.531	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	1158	ASP	-1	-0.947	-0.966	16.334	-0.389	-0.389	0.000	0.000	0.000	0.000
342	A	1159	VAL	0	0.012	-0.008	16.937	0.013	0.013	0.000	0.000	0.000	0.000
343	A	1160	LEU	0	-0.028	-0.006	18.379	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	1161	TYR	0	0.025	0.012	17.611	-0.029	-0.029	0.000	0.000	0.000	0.000
345	A	1162	GLY	0	-0.019	-0.010	21.417	0.015	0.015	0.000	0.000	0.000	0.000
346	A	1163	VAL	0	0.011	0.011	21.780	-0.013	-0.013	0.000	0.000	0.000	0.000
347	A	1164	THR	0	-0.039	-0.026	24.849	0.024	0.024	0.000	0.000	0.000	0.000
348	A	1165	MET	0	-0.071	0.031	28.411	0.001	0.001	0.000	0.000	0.000	0.000
349	A	1166	GLN	0	-0.087	-0.045	30.191	0.012	0.012	0.000	0.000	0.000	0.000
350	A	1167	GLU	-1	-0.820	-0.896	31.371	-0.163	-0.163	0.000	0.000	0.000	0.000
351	A	1168	SER	0	-0.038	-0.012	32.809	0.008	0.008	0.000	0.000	0.000	0.000
352	A	1169	GLY	0	-0.036	-0.019	32.752	0.005	0.005	0.000	0.000	0.000	0.000
353	A	1170	VAL	0	0.043	0.007	28.738	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	1171	SER	0	-0.033	-0.019	25.230	0.006	0.006	0.000	0.000	0.000	0.000
355	A	1172	LYS	1	0.798	0.888	25.383	0.180	0.180	0.000	0.000	0.000	0.000
356	A	1173	VAL	0	0.022	-0.019	20.409	0.005	0.005	0.000	0.000	0.000	0.000
357	A	1174	ILE	0	0.023	0.028	21.515	-0.019	-0.019	0.000	0.000	0.000	0.000
358	A	1175	SER	0	0.011	0.028	21.257	0.026	0.026	0.000	0.000	0.000	0.000

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