FMO DATABASE

FMODB ID: 499RN

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5308010.275121
FMO2-HF: Nuclear repulsion	5166423.471125
FMO2-HF: Total energy	-141586.803996
FMO2-MP2: Total energy	-142004.827883

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.
-8.599	-4.952	9.87	-2.638	-10.883	-0.029

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 : -0.005 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	LEU	0	0.032	0.011	3.640	-0.642	0.503	-0.013	-0.383	-0.750	0.002
4	A	4	LYS	1	0.768	0.883	5.934	0.791	0.791	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.543	0.639	8.424	0.291	0.291	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.032	0.030	10.349	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.849	-0.903	12.963	-0.115	-0.115	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.043	0.018	15.937	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.038	-0.030	18.799	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.031	0.024	22.040	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.048	0.023	20.509	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.942	22.464	-0.180	-0.180	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.046	-0.034	24.944	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.032	-0.015	21.810	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.079	0.062	24.972	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.872	-0.950	25.918	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.933	0.953	21.362	0.031	0.031	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.066	-0.017	20.468	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.056	-0.037	16.516	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.006	-0.001	14.822	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.860	-0.951	13.554	-0.271	-0.271	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.048	-0.028	10.249	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.043	0.023	10.162	-0.169	-0.169	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.937	0.979	6.457	1.144	1.144	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.066	0.032	8.641	0.095	0.095	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.034	0.018	10.660	0.052	0.052	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.012	-0.021	12.795	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.010	-0.009	15.184	0.043	0.043	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.005	0.004	17.942	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.040	0.024	20.526	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.048	0.003	24.376	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.013	0.018	27.015	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.016	-0.026	29.957	0.011	0.011	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.127	0.084	30.258	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.178	-0.167	30.284	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.105	0.061	27.449	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.874	0.938	23.095	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.003	-0.013	21.948	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.010	0.010	21.581	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.038	0.019	16.007	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.022	-0.060	15.981	0.033	0.033	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.842	-0.946	16.070	0.285	0.285	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.092	0.074	16.084	0.033	0.033	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.032	0.024	10.767	0.046	0.046	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.866	0.933	13.247	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.005	-0.008	15.247	0.072	0.072	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.034	-0.026	11.955	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.059	-0.031	8.625	0.071	0.071	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.046	-0.013	12.464	0.035	0.035	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.957	-0.984	14.101	0.745	0.745	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.011	-0.014	16.911	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.039	-0.001	19.899	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	77	LEU	0	-0.023	-0.025	35.662	0.000	0.000	0.000	0.000	0.000	0.000
54	A	78	DAL	0	-0.014	-0.011	36.632	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.895	-0.943	31.778	0.026	0.026	0.000	0.000	0.000	0.000
56	A	80	VAL	0	-0.072	-0.028	34.060	0.004	0.004	0.000	0.000	0.000	0.000
57	A	81	THR	0	-0.020	-0.013	33.198	0.003	0.003	0.000	0.000	0.000	0.000
58	A	82	LEU	0	0.057	0.018	28.310	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	83	THR	0	-0.012	-0.020	30.105	0.005	0.005	0.000	0.000	0.000	0.000
60	A	84	LEU	0	-0.041	-0.015	24.862	0.005	0.005	0.000	0.000	0.000	0.000
61	A	85	ASP	-1	-0.864	-0.909	22.092	0.169	0.169	0.000	0.000	0.000	0.000
62	A	86	ASN	0	-0.033	-0.046	18.155	0.029	0.029	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.835	-0.911	15.531	0.143	0.143	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.856	-0.938	13.328	0.155	0.155	0.000	0.000	0.000	0.000
65	A	89	HIS	0	0.035	0.006	7.440	-0.178	-0.178	0.000	0.000	0.000	0.000
66	A	90	PHE	0	-0.241	-0.001	8.739	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	91	LEU	0	-0.009	-0.009	2.982	-1.540	-0.641	0.171	-0.389	-0.683	0.002
68	A	92	PRO	0	0.017	-0.001	4.341	-0.370	0.100	-0.001	-0.092	-0.378	0.000
69	A	93	ILE	0	-0.047	-0.012	2.265	-6.229	-3.442	4.333	-3.023	-4.097	-0.020
70	A	94	ASP	-1	-0.842	-0.925	2.064	-4.878	-4.459	5.181	-1.913	-3.687	-0.011
71	A	95	PHE	0	-0.082	-0.041	2.830	3.500	0.303	0.164	3.393	-0.360	-0.002
72	A	96	HIS	0	0.015	-0.002	6.087	-0.163	-0.163	0.000	0.000	0.000	0.000
73	A	97	GLH	0	0.459	0.238	7.040	-0.268	-0.268	0.000	0.000	0.000	0.000
74	A	98	VAL	0	-0.043	-0.019	5.864	0.196	0.196	0.000	0.000	0.000	0.000
75	A	99	SER	0	-0.019	0.000	7.192	0.061	0.061	0.000	0.000	0.000	0.000
76	A	100	VAL	0	-0.001	-0.006	7.711	0.072	0.072	0.000	0.000	0.000	0.000
77	A	101	THR	0	0.023	0.020	10.500	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	102	ARG	1	0.859	0.940	14.016	-0.358	-0.358	0.000	0.000	0.000	0.000
79	A	103	ARG	1	0.939	0.972	16.887	-0.137	-0.137	0.000	0.000	0.000	0.000
80	A	104	VAL	0	-0.030	-0.013	20.679	0.020	0.020	0.000	0.000	0.000	0.000
81	A	105	TYR	0	0.060	0.037	23.902	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	106	ARG	1	0.804	0.916	27.631	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	107	SER	0	0.032	0.017	31.123	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	108	GLY	0	-0.029	-0.042	29.185	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	109	GLU	-1	-0.943	-0.951	26.679	0.124	0.124	0.000	0.000	0.000	0.000
86	A	110	SER	0	-0.005	-0.012	22.290	0.010	0.010	0.000	0.000	0.000	0.000
87	A	111	GLU	-1	-0.930	-0.960	21.125	0.125	0.125	0.000	0.000	0.000	0.000
88	A	112	PHE	0	0.076	0.000	15.337	0.025	0.025	0.000	0.000	0.000	0.000
89	A	113	LEU	0	-0.036	0.015	15.816	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	114	ILE	0	0.102	0.048	10.689	0.017	0.017	0.000	0.000	0.000	0.000
91	A	115	ASN	0	-0.014	-0.010	10.872	-0.072	-0.072	0.000	0.000	0.000	0.000
92	A	116	ASN	0	-0.016	-0.017	13.342	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	117	GLN	0	0.000	-0.006	16.182	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	118	PRO	0	-0.026	-0.017	17.018	0.032	0.032	0.000	0.000	0.000	0.000
95	A	119	CYS	0	-0.055	0.000	15.559	0.015	0.015	0.000	0.000	0.000	0.000
96	A	120	ARG	1	0.893	0.948	18.188	-0.319	-0.319	0.000	0.000	0.000	0.000
97	A	121	LEU	0	0.103	0.024	16.558	0.028	0.028	0.000	0.000	0.000	0.000
98	A	122	LYS	1	0.879	0.954	15.570	-0.296	-0.296	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.833	-0.946	14.900	0.416	0.416	0.000	0.000	0.000	0.000
100	A	124	ILE	0	-0.003	0.019	11.322	0.029	0.029	0.000	0.000	0.000	0.000
101	A	125	ILE	0	-0.028	-0.023	10.372	0.153	0.153	0.000	0.000	0.000	0.000
102	A	126	ASP	-1	-0.848	-0.915	9.553	0.853	0.853	0.000	0.000	0.000	0.000
103	A	127	LEU	0	0.050	0.024	4.168	-0.138	0.095	0.003	-0.039	-0.197	0.000
104	A	128	PHE	0	-0.049	-0.009	5.968	0.508	0.508	0.000	0.000	0.000	0.000
105	A	129	MET	0	-0.136	-0.084	7.909	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	130	ASP	-1	-0.861	-0.934	9.775	0.452	0.452	0.000	0.000	0.000	0.000
107	A	131	SER	0	-0.068	-0.047	5.901	0.204	0.204	0.000	0.000	0.000	0.000
108	A	132	GLY	0	-0.060	0.001	7.934	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	133	LEU	0	-0.005	0.001	4.504	-0.394	0.020	0.019	-0.087	-0.346	0.000
110	A	134	GLY	0	0.031	0.012	8.055	-0.154	-0.154	0.000	0.000	0.000	0.000
111	A	135	LYS	1	0.688	0.861	11.069	-0.778	-0.778	0.000	0.000	0.000	0.000
112	A	136	GLU	-1	-0.878	-0.956	11.980	0.738	0.738	0.000	0.000	0.000	0.000
113	A	137	ALA	0	0.077	0.014	8.121	0.125	0.125	0.000	0.000	0.000	0.000
114	A	138	PHE	0	0.025	0.013	7.214	0.319	0.319	0.000	0.000	0.000	0.000
115	A	139	SER	0	0.009	-0.003	9.115	-0.196	-0.196	0.000	0.000	0.000	0.000
116	A	140	ILE	0	-0.002	-0.006	12.308	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.014	0.000	14.660	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	142	SER	0	0.037	0.022	17.699	-0.032	-0.032	0.000	0.000	0.000	0.000
119	A	143	GLN	0	0.020	-0.006	21.011	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	144	GLY	0	0.079	0.046	24.537	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	145	LYS	1	1.016	1.017	17.324	-0.444	-0.444	0.000	0.000	0.000	0.000
122	A	146	VAL	0	0.015	-0.006	22.067	0.000	0.000	0.000	0.000	0.000	0.000
123	A	147	GLU	-1	-0.854	-0.936	24.204	0.120	0.120	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.990	-0.977	23.285	0.279	0.279	0.000	0.000	0.000	0.000
125	A	149	ILE	0	-0.015	0.003	23.748	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	150	LEU	0	-0.062	-0.020	25.972	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	151	SER	0	-0.078	-0.034	29.029	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	152	SER	0	-0.044	-0.019	28.426	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	153	LYS	1	0.976	0.975	30.699	-0.162	-0.162	0.000	0.000	0.000	0.000
130	A	154	ALA	0	0.013	-0.011	31.571	0.008	0.008	0.000	0.000	0.000	0.000
131	A	155	GLU	-1	-0.915	-0.945	31.766	0.159	0.159	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.822	-0.915	28.753	0.192	0.192	0.000	0.000	0.000	0.000
133	A	157	ARG	1	0.926	1.004	26.529	-0.137	-0.137	0.000	0.000	0.000	0.000
134	A	158	ARG	1	0.868	0.945	25.712	-0.156	-0.156	0.000	0.000	0.000	0.000
135	A	159	SER	0	0.011	-0.027	24.509	0.011	0.011	0.000	0.000	0.000	0.000
136	A	160	ILE	0	-0.036	-0.021	19.103	0.029	0.029	0.000	0.000	0.000	0.000
137	A	161	PHE	0	0.007	-0.006	21.066	0.020	0.020	0.000	0.000	0.000	0.000
138	A	162	GLU	-1	-0.832	-0.907	22.887	0.228	0.228	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.872	-0.954	16.105	0.595	0.595	0.000	0.000	0.000	0.000
140	A	164	ALA	0	0.035	0.009	18.096	0.038	0.038	0.000	0.000	0.000	0.000
141	A	165	ALA	0	-0.008	0.017	19.161	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	166	GLY	0	-0.051	-0.029	19.530	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.016	0.010	20.223	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	168	LEU	0	0.006	0.000	20.620	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	169	LYS	1	1.012	1.009	18.113	-0.480	-0.480	0.000	0.000	0.000	0.000
146	A	170	TYR	0	0.054	0.073	23.086	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.919	0.949	26.112	-0.233	-0.233	0.000	0.000	0.000	0.000
148	A	172	THR	0	-0.083	-0.075	24.665	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	173	ARG	1	0.886	0.925	23.446	-0.277	-0.277	0.000	0.000	0.000	0.000
150	A	174	LYS	1	0.978	1.015	28.398	-0.170	-0.170	0.000	0.000	0.000	0.000
151	A	175	LYS	1	0.849	0.940	30.502	-0.163	-0.163	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.905	0.942	29.435	-0.194	-0.194	0.000	0.000	0.000	0.000
153	A	177	ALA	0	0.025	0.004	32.401	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.745	-0.879	34.208	0.134	0.134	0.000	0.000	0.000	0.000
155	A	179	ASN	0	-0.060	-0.039	35.200	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	180	LYS	1	0.921	0.959	34.127	-0.136	-0.136	0.000	0.000	0.000	0.000
157	A	181	LEU	0	0.057	0.016	37.533	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	182	PHE	0	-0.012	-0.014	39.930	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	183	GLU	-1	-0.980	-0.958	39.522	0.105	0.105	0.000	0.000	0.000	0.000
160	A	184	THR	0	-0.051	-0.019	41.137	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	185	GLN	0	-0.019	-0.017	43.909	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.925	-0.965	45.736	0.071	0.071	0.000	0.000	0.000	0.000
163	A	187	ASN	0	-0.011	-0.019	45.129	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	188	LEU	0	0.015	0.014	47.802	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	189	ASN	0	0.035	0.030	50.252	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.988	0.990	49.291	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	191	VAL	0	-0.017	-0.016	52.465	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	192	GLU	-1	-0.909	-0.952	54.394	0.049	0.049	0.000	0.000	0.000	0.000
169	A	193	ASP	-1	-0.945	-0.958	56.405	0.052	0.052	0.000	0.000	0.000	0.000
170	A	194	ILE	0	-0.026	-0.020	56.181	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	195	LEU	0	-0.027	-0.013	58.021	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	196	HIS	0	0.046	0.016	60.522	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	197	GLU	-1	-0.986	-0.975	61.894	0.042	0.042	0.000	0.000	0.000	0.000
174	A	198	LEU	0	-0.131	-0.076	62.014	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	199	GLU	-1	-0.935	-0.944	64.874	0.033	0.033	0.000	0.000	0.000	0.000
176	A	200	GLY	0	-0.093	-0.045	67.151	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	994	PHE	0	-0.014	-0.029	69.308	0.000	0.000	0.000	0.000	0.000	0.000
178	A	995	GLU	-1	-0.817	-0.920	67.353	0.029	0.029	0.000	0.000	0.000	0.000
179	A	996	ARG	1	0.906	0.966	64.093	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	997	VAL	0	0.005	-0.013	64.490	0.001	0.001	0.000	0.000	0.000	0.000
181	A	998	ASN	0	-0.015	-0.020	64.255	0.001	0.001	0.000	0.000	0.000	0.000
182	A	999	GLU	-1	-0.839	-0.907	62.855	0.030	0.030	0.000	0.000	0.000	0.000
183	A	1000	ARG	1	0.938	0.978	58.436	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	1001	TYR	0	0.018	0.009	59.585	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1002	LYS	1	0.913	0.960	60.274	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	1003	PHE	0	0.045	0.023	53.381	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1004	LEU	0	-0.067	-0.019	55.451	0.002	0.002	0.000	0.000	0.000	0.000
188	A	1005	SER	0	0.011	-0.025	55.325	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1006	GLU	-1	-0.884	-0.907	54.232	0.041	0.041	0.000	0.000	0.000	0.000
190	A	1007	GLN	0	0.004	-0.011	49.602	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1008	LYS	1	0.778	0.878	50.964	-0.048	-0.048	0.000	0.000	0.000	0.000
192	A	1009	GLU	-1	-0.977	-0.987	51.192	0.046	0.046	0.000	0.000	0.000	0.000
193	A	1010	ASP	-1	-0.813	-0.894	48.950	0.050	0.050	0.000	0.000	0.000	0.000
194	A	1011	LEU	0	-0.109	-0.050	45.853	0.004	0.004	0.000	0.000	0.000	0.000
195	A	1012	THR	0	-0.077	-0.072	46.389	0.004	0.004	0.000	0.000	0.000	0.000
196	A	1013	GLU	-1	-0.872	-0.924	47.277	0.054	0.054	0.000	0.000	0.000	0.000
197	A	1014	ALA	0	-0.022	-0.010	42.777	0.003	0.003	0.000	0.000	0.000	0.000
198	A	1015	LYS	1	0.908	0.961	42.501	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	1016	ASN	0	-0.017	-0.019	42.481	0.005	0.005	0.000	0.000	0.000	0.000
200	A	1017	THR	0	-0.002	0.001	41.777	0.004	0.004	0.000	0.000	0.000	0.000
201	A	1018	LEU	0	0.005	0.011	36.876	0.005	0.005	0.000	0.000	0.000	0.000
202	A	1019	PHE	0	-0.021	-0.021	37.876	0.007	0.007	0.000	0.000	0.000	0.000
203	A	1020	GLN	0	0.017	0.038	38.998	0.001	0.001	0.000	0.000	0.000	0.000
204	A	1021	VAL	0	0.022	-0.003	34.175	0.004	0.004	0.000	0.000	0.000	0.000
205	A	1022	ILE	0	-0.087	-0.052	34.172	0.008	0.008	0.000	0.000	0.000	0.000
206	A	1023	GLU	-1	-0.871	-0.924	34.652	0.091	0.091	0.000	0.000	0.000	0.000
207	A	1024	GLU	-1	-0.814	-0.894	34.660	0.090	0.090	0.000	0.000	0.000	0.000
208	A	1025	MET	0	-0.049	-0.021	28.967	0.009	0.009	0.000	0.000	0.000	0.000
209	A	1026	ASP	-1	-0.850	-0.938	30.823	0.159	0.159	0.000	0.000	0.000	0.000
210	A	1027	GLU	-1	-0.948	-0.970	32.552	0.095	0.095	0.000	0.000	0.000	0.000
211	A	1028	GLU	-1	-0.918	-0.973	28.625	0.113	0.113	0.000	0.000	0.000	0.000
212	A	1029	MET	0	-0.003	-0.001	27.734	0.018	0.018	0.000	0.000	0.000	0.000
213	A	1030	THR	0	-0.054	-0.052	27.916	0.010	0.010	0.000	0.000	0.000	0.000
214	A	1031	LYS	1	0.881	0.964	29.545	-0.099	-0.099	0.000	0.000	0.000	0.000
215	A	1032	ARG	1	0.824	0.896	23.646	-0.165	-0.165	0.000	0.000	0.000	0.000
216	A	1033	PHE	0	-0.025	-0.013	25.074	0.011	0.011	0.000	0.000	0.000	0.000
217	A	1034	ASN	0	0.043	-0.022	25.927	0.009	0.009	0.000	0.000	0.000	0.000
218	A	1035	ASP	-1	-0.817	-0.871	25.680	0.113	0.113	0.000	0.000	0.000	0.000
219	A	1036	THR	0	-0.036	-0.009	21.333	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1037	PHE	0	-0.049	-0.027	23.823	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	1038	VAL	0	-0.024	-0.020	26.190	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	1039	GLN	0	-0.016	-0.013	21.821	0.007	0.007	0.000	0.000	0.000	0.000
223	A	1040	ILE	0	0.000	-0.002	21.353	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	1041	ARG	1	0.950	0.980	23.720	-0.102	-0.102	0.000	0.000	0.000	0.000
225	A	1042	SER	0	-0.011	-0.008	25.872	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	1043	HIS	0	0.012	-0.001	20.669	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	1044	PHE	0	0.023	0.041	24.188	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	1045	ASP	-1	-0.810	-0.926	25.896	0.052	0.052	0.000	0.000	0.000	0.000
229	A	1046	GLN	0	-0.053	-0.039	24.471	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	1047	VAL	0	-0.009	0.027	21.950	-0.012	-0.012	0.000	0.000	0.000	0.000
231	A	1048	PHE	0	0.021	0.030	25.122	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	1049	ARG	1	0.853	0.938	28.100	-0.050	-0.050	0.000	0.000	0.000	0.000
233	A	1050	SER	0	-0.036	-0.010	25.414	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	1051	LEU	0	0.012	0.022	23.629	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	1052	PHE	0	0.021	0.019	27.792	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	1053	GLY	0	-0.041	0.008	31.192	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	1054	GLY	0	0.014	-0.035	32.852	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	1055	GLY	0	-0.036	-0.015	33.411	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1056	ARG	1	0.914	0.956	33.721	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	1057	ALA	0	0.010	0.007	29.932	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1058	GLU	-1	-0.938	-0.969	31.245	0.079	0.079	0.000	0.000	0.000	0.000
242	A	1059	LEU	0	0.013	0.004	26.634	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1060	ARG	1	0.893	0.948	30.927	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	1061	LEU	0	0.031	-0.002	31.103	0.008	0.008	0.000	0.000	0.000	0.000
245	A	1062	THR	0	-0.071	-0.044	34.496	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	1063	ASP	-1	-0.847	-0.910	36.324	0.101	0.101	0.000	0.000	0.000	0.000
247	A	1064	PRO	0	-0.020	-0.003	36.540	0.005	0.005	0.000	0.000	0.000	0.000
248	A	1065	ASN	0	0.019	-0.005	36.114	0.004	0.004	0.000	0.000	0.000	0.000
249	A	1066	ASP	-1	-0.781	-0.890	37.355	0.105	0.105	0.000	0.000	0.000	0.000
250	A	1067	LEU	0	-0.008	-0.004	30.168	0.008	0.008	0.000	0.000	0.000	0.000
251	A	1068	LEU	0	-0.034	-0.044	30.757	0.009	0.009	0.000	0.000	0.000	0.000
252	A	1069	HIS	0	-0.098	-0.067	31.376	0.017	0.017	0.000	0.000	0.000	0.000
253	A	1070	SER	0	-0.036	0.017	33.693	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1071	GLY	0	0.051	0.024	32.337	0.012	0.012	0.000	0.000	0.000	0.000
255	A	1072	VAL	0	-0.044	-0.024	28.238	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	1073	GLU	-1	-0.890	-0.928	31.134	0.108	0.108	0.000	0.000	0.000	0.000
257	A	1074	ILE	0	-0.006	-0.013	27.434	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1075	ILE	0	-0.055	-0.016	31.575	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	1076	ALA	0	0.058	0.008	31.725	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1077	GLN	0	-0.107	-0.026	33.814	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	1078	PRO	0	0.042	0.035	34.197	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1079	PRO	0	0.029	0.005	34.666	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	1080	GLY	0	-0.003	0.011	37.723	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1081	LYS	1	0.905	0.963	39.591	-0.059	-0.059	0.000	0.000	0.000	0.000
265	A	1082	LYS	1	1.016	1.000	40.000	-0.042	-0.042	0.000	0.000	0.000	0.000
266	A	1083	LEU	0	0.006	-0.013	36.921	0.002	0.002	0.000	0.000	0.000	0.000
267	A	1084	GLN	0	-0.059	-0.051	38.409	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1085	ASN	0	0.069	0.027	37.289	0.007	0.007	0.000	0.000	0.000	0.000
269	A	1086	LEU	0	0.053	0.040	30.661	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	1087	ASN	0	-0.038	-0.043	32.596	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	1088	LEU	0	0.081	0.051	36.417	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	1089	LEU	0	-0.105	-0.034	34.224	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	1090	SER	0	0.014	0.001	36.001	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	1091	GLY	0	0.115	0.048	34.823	0.001	0.001	0.000	0.000	0.000	0.000
275	A	1092	GLY	0	0.033	0.002	31.229	0.007	0.007	0.000	0.000	0.000	0.000
276	A	1093	GLU	-1	-0.894	-0.963	30.456	0.057	0.057	0.000	0.000	0.000	0.000
277	A	1094	ARG	1	0.816	0.899	29.055	-0.108	-0.108	0.000	0.000	0.000	0.000
278	A	1095	ALA	0	-0.009	0.004	27.591	0.010	0.010	0.000	0.000	0.000	0.000
279	A	1096	LEU	0	0.066	0.030	25.782	0.012	0.012	0.000	0.000	0.000	0.000
280	A	1097	THR	0	-0.039	-0.020	25.932	0.009	0.009	0.000	0.000	0.000	0.000
281	A	1098	ALA	0	0.060	0.030	24.533	0.006	0.006	0.000	0.000	0.000	0.000
282	A	1099	ILE	0	0.027	0.022	21.138	0.018	0.018	0.000	0.000	0.000	0.000
283	A	1100	ALA	0	-0.026	-0.023	21.393	0.005	0.005	0.000	0.000	0.000	0.000
284	A	1101	LEU	0	0.018	-0.010	22.453	0.002	0.002	0.000	0.000	0.000	0.000
285	A	1102	LEU	0	-0.024	0.011	18.255	0.016	0.016	0.000	0.000	0.000	0.000
286	A	1103	PHE	0	0.020	0.015	17.047	0.028	0.028	0.000	0.000	0.000	0.000
287	A	1104	SER	0	-0.080	-0.070	17.898	0.003	0.003	0.000	0.000	0.000	0.000
288	A	1105	ILE	0	0.055	0.017	17.227	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1106	LEU	0	-0.025	-0.006	11.918	0.032	0.032	0.000	0.000	0.000	0.000
290	A	1107	LYS	1	0.838	0.927	14.280	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	1108	VAL	0	-0.042	-0.014	16.051	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	1109	ARG	1	0.813	0.960	13.521	-0.531	-0.531	0.000	0.000	0.000	0.000
293	A	1110	PRO	0	-0.005	0.015	10.332	0.049	0.049	0.000	0.000	0.000	0.000
294	A	1111	VAL	0	0.005	0.006	8.132	0.131	0.131	0.000	0.000	0.000	0.000
295	A	1112	PRO	0	-0.011	-0.010	3.638	-0.844	-0.425	0.014	-0.084	-0.349	0.000
296	A	1113	PHE	0	0.046	-0.004	4.833	-0.135	-0.077	-0.001	-0.021	-0.036	0.000
297	A	1114	CYS	0	-0.040	0.003	7.156	0.044	0.044	0.000	0.000	0.000	0.000
298	A	1115	VAL	0	0.025	0.039	10.815	-0.120	-0.120	0.000	0.000	0.000	0.000
299	A	1116	LEU	0	-0.004	-0.030	13.510	0.021	0.021	0.000	0.000	0.000	0.000
300	A	1117	ASP	-1	-0.873	-0.907	17.154	0.154	0.154	0.000	0.000	0.000	0.000
301	A	1118	GLU	-1	-0.801	-0.909	20.001	0.067	0.067	0.000	0.000	0.000	0.000
302	A	1119	VAL	0	0.003	0.010	20.318	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1120	GLU	-1	-0.844	-0.941	22.861	0.058	0.058	0.000	0.000	0.000	0.000
304	A	1121	ALA	0	-0.011	-0.012	25.222	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	1122	ALA	0	-0.021	-0.003	28.155	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	1123	LEU	0	-0.039	-0.003	25.644	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	1124	ASP	-1	-0.866	-0.958	29.986	0.035	0.035	0.000	0.000	0.000	0.000
308	A	1125	GLU	-1	-0.963	-0.981	30.754	0.003	0.003	0.000	0.000	0.000	0.000
309	A	1126	ALA	0	0.090	0.040	29.662	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	1127	ASN	0	0.004	0.019	29.268	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	1128	VAL	0	0.018	0.005	26.244	0.002	0.002	0.000	0.000	0.000	0.000
312	A	1129	PHE	0	-0.024	0.013	25.498	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1130	ARG	1	0.930	0.908	25.092	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	1131	PHE	0	-0.008	0.003	20.098	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1132	ALA	0	0.063	0.021	21.425	0.000	0.000	0.000	0.000	0.000	0.000
316	A	1133	GLN	0	-0.103	-0.041	21.002	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	1134	TYR	0	-0.044	-0.032	19.433	-0.015	-0.015	0.000	0.000	0.000	0.000
318	A	1135	LEU	0	0.024	0.005	15.827	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	1136	LYS	1	0.836	0.944	16.652	0.116	0.116	0.000	0.000	0.000	0.000
320	A	1137	LYS	1	0.835	0.914	17.730	0.037	0.037	0.000	0.000	0.000	0.000
321	A	1138	TYR	0	-0.065	-0.014	13.950	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	1139	SER	0	0.018	0.003	12.873	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	1140	SER	0	-0.045	-0.023	10.731	-0.036	-0.036	0.000	0.000	0.000	0.000
324	A	1141	ASP	-1	-0.823	-0.892	9.676	-0.160	-0.160	0.000	0.000	0.000	0.000
325	A	1142	THR	0	-0.073	-0.035	7.291	0.015	0.015	0.000	0.000	0.000	0.000
326	A	1143	GLN	0	-0.003	-0.007	6.511	-0.488	-0.488	0.000	0.000	0.000	0.000
327	A	1144	PHE	0	-0.077	-0.024	8.284	0.236	0.236	0.000	0.000	0.000	0.000
328	A	1145	ILE	0	0.006	0.012	10.495	-0.068	-0.068	0.000	0.000	0.000	0.000
329	A	1146	VAL	0	0.005	0.005	13.457	0.071	0.071	0.000	0.000	0.000	0.000
330	A	1147	ILE	0	-0.036	-0.021	16.895	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	1148	THR	0	-0.004	-0.002	19.828	0.010	0.010	0.000	0.000	0.000	0.000
332	A	1149	HIS	0	0.003	0.009	23.398	-0.015	-0.015	0.000	0.000	0.000	0.000
333	A	1150	ARG	1	0.862	0.936	25.863	-0.045	-0.045	0.000	0.000	0.000	0.000
334	A	1151	LYS	1	1.024	0.981	26.134	0.004	0.004	0.000	0.000	0.000	0.000
335	A	1152	GLY	0	0.000	0.007	27.037	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	1153	THR	0	0.049	-0.004	20.688	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	1154	MET	0	-0.036	-0.010	22.804	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	1155	GLU	-1	-0.957	-0.976	23.910	-0.062	-0.062	0.000	0.000	0.000	0.000
339	A	1156	GLU	-1	-0.925	-0.949	22.756	-0.090	-0.090	0.000	0.000	0.000	0.000
340	A	1157	ALA	0	-0.055	-0.018	19.987	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	1158	ASP	-1	-0.957	-0.970	16.125	-0.280	-0.280	0.000	0.000	0.000	0.000
342	A	1159	VAL	0	0.018	-0.003	16.669	0.009	0.009	0.000	0.000	0.000	0.000
343	A	1160	LEU	0	-0.038	-0.012	18.358	0.015	0.015	0.000	0.000	0.000	0.000
344	A	1161	TYR	0	-0.001	0.008	17.116	-0.014	-0.014	0.000	0.000	0.000	0.000
345	A	1162	GLY	0	-0.028	-0.012	21.555	0.016	0.016	0.000	0.000	0.000	0.000
346	A	1163	VAL	0	0.009	0.000	22.044	0.000	0.000	0.000	0.000	0.000	0.000
347	A	1164	THR	0	-0.036	-0.017	25.236	0.008	0.008	0.000	0.000	0.000	0.000
348	A	1165	MET	0	-0.089	0.045	28.818	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	1166	GLN	0	-0.070	-0.033	30.663	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	1167	GLU	-1	-0.827	-0.902	31.380	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	1168	SER	0	-0.021	-0.009	32.971	0.002	0.002	0.000	0.000	0.000	0.000
352	A	1169	GLY	0	-0.029	-0.017	33.268	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	1170	VAL	0	0.004	-0.018	29.050	0.007	0.007	0.000	0.000	0.000	0.000
354	A	1171	SER	0	-0.012	-0.008	25.657	0.001	0.001	0.000	0.000	0.000	0.000
355	A	1172	LYS	1	0.834	0.918	25.551	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	1173	VAL	0	0.009	-0.037	20.696	0.003	0.003	0.000	0.000	0.000	0.000
357	A	1174	ILE	0	0.047	0.047	21.316	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	1175	SER	0	0.002	0.025	21.166	0.013	0.013	0.000	0.000	0.000	0.000

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