FMO DATABASE

FMODB ID: 4LJ1N

Calculation Name: 2YV3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YV3

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKU8

Base Structure: X-ray

Registration Date: 2023-09-27

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	328
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4840596.495457
FMO2-HF: Nuclear repulsion	4716772.895964
FMO2-HF: Total energy	-123823.599493
FMO2-MP2: Total energy	-124192.129459

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.
-6.599	-7.889	30.327	-12.053	-16.984	-0.028

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 : 0.026 / q_NPA : 0.024

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	VAL	0	0.067	0.013	2.319	-2.474	0.329	0.904	-1.285	-2.421	0.002
4	A	4	ALA	0	-0.010	-0.018	4.735	0.101	0.159	-0.001	-0.016	-0.041	0.000
5	A	5	VAL	0	0.002	-0.010	8.401	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.008	0.014	11.020	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.046	-0.040	13.913	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.030	0.009	15.370	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.047	-0.059	16.352	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.042	0.032	19.134	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.014	-0.001	19.982	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.078	0.030	16.240	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.042	0.014	15.211	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.932	0.997	15.336	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.733	-0.856	17.209	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.090	-0.047	11.411	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.038	0.008	12.196	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.920	0.952	13.163	0.062	0.062	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.022	0.018	12.659	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.016	-0.004	7.380	-0.073	-0.073	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.898	-0.969	10.138	-0.301	-0.301	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.071	-0.034	12.462	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.815	0.922	11.179	0.635	0.635	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.046	-0.027	10.935	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.010	0.004	3.231	-0.603	-0.079	0.030	-0.086	-0.469	0.001
26	A	26	PRO	0	-0.011	0.004	4.462	0.186	0.348	-0.001	-0.025	-0.136	0.000
27	A	27	LEU	0	-0.005	0.015	2.561	-3.384	-1.656	0.464	-0.858	-1.333	-0.007
28	A	28	SER	0	-0.087	-0.038	2.443	1.467	-0.721	6.687	-1.930	-2.569	0.004
29	A	29	GLU	-1	-0.877	-0.914	3.629	0.344	0.872	0.015	-0.094	-0.450	0.001
30	A	30	LEU	0	-0.067	-0.052	6.281	-0.800	-0.800	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.996	1.006	8.647	-1.197	-1.197	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.019	0.016	10.538	-0.109	-0.109	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.048	0.012	11.557	0.079	0.079	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.009	0.005	15.335	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.014	0.001	18.783	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.083	0.014	21.767	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.953	0.978	23.569	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.022	-0.007	21.809	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.041	0.022	21.690	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.039	0.023	22.689	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.055	-0.032	21.959	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.946	0.974	20.282	-0.133	-0.133	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.048	-0.009	16.595	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.014	-0.005	18.195	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.023	-0.021	9.473	-0.040	-0.040	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.979	1.010	8.015	0.396	0.396	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.033	-0.012	15.329	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.941	-0.960	13.678	0.215	0.215	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.938	-0.970	17.118	0.121	0.121	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.001	-0.005	13.614	0.054	0.054	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.082	-0.030	15.956	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.012	-0.022	16.275	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.853	-0.924	15.807	0.394	0.394	0.000	0.000	0.000	0.000
54	A	54	PRO	0	-0.026	-0.021	17.904	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.013	-0.033	15.343	0.030	0.030	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.032	0.003	17.106	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.904	-0.953	19.239	0.266	0.266	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.036	-0.037	19.439	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.085	-0.036	15.106	0.043	0.043	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.039	0.022	12.756	0.113	0.113	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.052	-0.009	10.302	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.067	-0.045	5.702	0.225	0.225	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.757	-0.882	2.325	5.826	-1.920	21.965	-7.280	-6.940	-0.029
64	A	64	LEU	0	-0.017	0.015	3.600	-1.849	-0.894	0.109	-0.063	-1.001	0.002
65	A	65	VAL	0	-0.005	0.021	5.129	-0.563	-0.573	-0.001	-0.011	0.022	0.000
66	A	66	LEU	0	0.012	0.003	6.772	-0.137	-0.137	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.026	0.000	10.071	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.027	-0.022	13.673	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.022	0.008	16.573	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.012	0.010	18.959	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.099	0.021	20.548	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.046	-0.011	22.660	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.039	-0.001	19.130	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.050	0.041	18.183	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.925	0.982	19.160	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.021	-0.018	22.011	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.865	0.936	17.055	-0.222	-0.222	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.005	0.024	15.785	0.036	0.036	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.035	0.003	15.177	0.050	0.050	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.034	0.029	15.902	0.031	0.031	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.008	-0.006	11.958	0.020	0.020	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.062	0.037	11.060	0.106	0.106	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-1.053	-0.990	12.085	0.320	0.320	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.046	-0.020	12.428	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.036	-0.025	9.587	0.142	0.142	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.036	-0.002	6.916	0.235	0.235	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.007	0.008	6.332	-0.433	-0.433	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.008	-0.029	7.965	0.091	0.091	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.035	0.034	9.126	-0.118	-0.118	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.761	-0.834	11.937	0.080	0.080	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.004	-0.015	15.078	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.179	-0.123	17.352	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.015	0.004	20.184	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.052	-0.071	20.857	0.009	0.009	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.073	-0.001	18.411	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.870	0.968	21.223	0.072	0.072	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.029	-0.021	22.353	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.844	-0.911	22.517	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.032	-0.027	22.834	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.021	0.002	18.437	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.042	-0.009	17.061	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.016	0.018	15.396	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.018	0.004	17.565	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.010	-0.007	15.363	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.014	0.003	17.609	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.023	-0.020	14.330	0.015	0.015	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.812	-0.913	16.814	-0.410	-0.410	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.063	-0.046	20.096	0.021	0.021	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.027	-0.004	19.125	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	ARG	1	1.033	1.023	12.415	0.789	0.789	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.920	-0.968	14.799	-0.413	-0.413	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.862	0.910	16.339	0.275	0.275	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.033	0.035	10.083	0.057	0.057	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.038	-0.023	9.006	0.079	0.079	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.055	-0.021	13.071	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	HIS	0	0.000	0.031	9.177	0.159	0.159	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.949	0.954	14.060	0.037	0.037	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.002	-0.013	12.138	0.046	0.046	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.051	-0.031	12.104	0.093	0.093	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.032	0.016	11.253	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.075	-0.031	14.648	0.032	0.032	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.055	0.012	15.550	-0.073	-0.073	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.017	-0.023	17.271	0.035	0.035	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.018	0.002	20.763	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	CYM	-1	-0.706	-0.741	22.976	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.107	-0.147	24.156	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.060	-0.050	24.359	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.009	0.012	21.367	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.007	-0.001	23.084	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.004	0.025	25.179	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.000	0.001	24.146	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.079	-0.019	20.881	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.027	0.029	24.793	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.044	-0.039	28.467	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	TRP	0	0.027	0.023	24.338	0.013	0.013	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.010	-0.059	26.811	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.004	0.011	29.211	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.030	0.033	28.972	0.013	0.013	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.903	1.004	26.240	0.237	0.237	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.019	0.011	30.734	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.027	-0.054	33.702	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.061	0.006	34.520	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.038	0.038	34.655	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.931	0.949	36.427	0.082	0.082	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.817	0.907	38.366	0.075	0.075	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.052	0.043	34.070	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.024	-0.011	37.212	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.032	0.029	33.451	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.003	0.016	36.653	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.000	-0.002	32.372	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.053	-0.028	34.223	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.018	-0.024	30.400	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.001	0.003	29.503	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.032	0.012	30.735	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.002	-0.021	25.608	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.008	0.006	26.116	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.078	-0.032	27.165	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.015	-0.010	25.386	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.038	-0.009	24.954	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.963	0.983	26.859	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.081	0.039	29.761	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.040	-0.017	27.117	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.942	-0.982	30.768	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.815	-0.930	32.559	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.025	0.026	34.302	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.031	0.017	32.527	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.005	0.000	36.664	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.758	-0.885	38.667	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.070	-0.067	39.016	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.018	-0.013	40.511	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.906	0.946	42.484	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.031	0.006	44.474	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.045	-0.036	44.306	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.043	-0.009	46.005	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.047	-0.012	49.383	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.968	-0.981	46.795	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.010	-0.013	47.746	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.023	-0.019	43.308	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.848	0.937	41.809	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.004	0.018	40.363	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.946	-0.979	37.290	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.070	-0.025	33.150	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.057	-0.019	32.848	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.003	0.006	36.473	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.021	0.001	39.219	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.023	0.003	40.109	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.011	-0.011	36.017	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.000	-0.003	39.966	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.032	-0.009	41.507	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.032	0.014	41.939	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.008	-0.002	40.276	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.018	0.015	37.720	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.020	0.011	38.725	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	HIS	0	-0.010	-0.039	37.062	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.046	0.002	31.545	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.850	-0.935	31.228	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.048	-0.026	33.610	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.003	0.012	35.551	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.027	-0.025	34.403	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.914	-0.965	38.926	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.055	-0.032	38.644	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.012	0.015	41.821	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.023	0.007	37.264	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.007	-0.023	35.237	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.898	0.938	26.646	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.797	-0.928	29.105	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.779	-0.884	31.284	-0.052	-0.052	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.024	0.007	33.183	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.763	0.921	26.023	0.055	0.055	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.044	0.032	29.013	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.012	0.033	30.485	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.005	-0.003	29.383	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.810	-0.890	24.578	-0.110	-0.110	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.013	-0.019	25.941	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.046	-0.057	27.850	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.877	0.956	22.084	0.108	0.108	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.071	-0.039	22.190	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.028	-0.030	23.807	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.031	0.004	26.527	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.878	-0.945	27.481	-0.114	-0.114	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.913	-0.969	31.177	-0.095	-0.095	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.071	-0.036	33.242	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.050	0.001	31.880	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.895	0.965	35.662	0.066	0.066	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.035	0.019	32.365	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.042	-0.011	36.593	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.031	-0.005	34.979	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.020	0.022	36.932	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.032	-0.019	33.721	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.007	-0.004	35.595	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.926	0.978	30.506	0.037	0.037	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.030	-0.010	35.277	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.001	0.003	35.579	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.027	-0.014	32.251	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.048	0.013	30.167	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.857	0.892	22.168	0.126	0.126	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.017	0.009	26.961	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.028	-0.030	27.381	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.034	0.014	29.948	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.858	-0.951	29.629	-0.113	-0.113	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.034	-0.003	34.092	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.005	0.007	33.103	0.003	0.003	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.021	0.006	36.484	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.029	-0.025	35.711	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.879	-0.926	38.880	-0.070	-0.070	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.006	-0.031	35.527	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.089	-0.031	39.156	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.853	0.965	36.245	0.126	0.126	0.000	0.000	0.000	0.000
249	A	249	PRO	0	-0.008	0.034	41.294	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.038	0.019	39.268	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.010	-0.029	40.816	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.023	0.008	40.333	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.879	-0.973	39.668	-0.098	-0.098	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.046	0.045	39.100	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.002	-0.027	35.902	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.951	0.988	34.601	0.102	0.102	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.890	-0.946	34.348	-0.134	-0.134	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.015	0.010	31.759	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.030	-0.026	30.518	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.809	0.908	29.945	0.142	0.142	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.927	-0.954	29.081	-0.216	-0.216	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.101	-0.023	26.162	-0.020	-0.020	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.003	-0.013	21.068	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.023	0.008	21.556	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.024	-0.030	22.451	0.015	0.015	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.859	-0.922	26.063	-0.161	-0.161	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.006	-0.001	28.386	0.013	0.013	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.048	-0.022	31.745	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.845	-0.966	34.277	-0.101	-0.101	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.882	-0.953	37.771	-0.103	-0.103	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.000	0.011	40.979	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	GLU	-1	-0.908	-0.945	43.903	-0.074	-0.074	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.047	-0.022	42.442	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.875	0.930	42.697	0.061	0.061	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.924	0.968	37.209	0.102	0.102	0.000	0.000	0.000	0.000
276	A	276	TYR	0	-0.021	-0.006	37.263	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	PRO	0	0.020	0.045	32.659	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.014	-0.006	33.266	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	PRO	0	0.053	0.030	31.318	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.062	-0.013	31.563	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	THR	0	0.000	-0.004	31.322	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.023	0.014	28.424	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.076	-0.077	26.782	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.008	0.011	24.442	0.007	0.007	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.877	0.949	23.087	0.146	0.146	0.000	0.000	0.000	0.000
286	A	286	TRP	0	0.028	-0.003	17.358	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.883	-0.928	21.047	-0.281	-0.281	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.063	-0.025	23.673	0.015	0.015	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.807	-0.919	26.246	-0.139	-0.139	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.015	-0.014	29.686	0.007	0.007	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.042	0.008	32.284	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.856	0.924	36.039	0.083	0.083	0.000	0.000	0.000	0.000
293	A	293	ILE	0	-0.022	0.015	36.545	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	ARG	1	0.924	0.960	39.178	0.083	0.083	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.990	0.986	42.542	0.075	0.075	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.006	0.011	43.012	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.027	-0.024	44.927	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.047	0.002	45.554	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.020	-0.024	41.313	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.927	-0.969	46.491	-0.066	-0.066	0.000	0.000	0.000	0.000
301	A	301	ASN	0	0.011	-0.009	42.618	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.045	0.010	41.963	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.082	-0.035	37.846	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.875	-0.938	39.937	-0.078	-0.078	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.007	-0.003	32.986	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.039	-0.018	35.642	0.004	0.004	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.029	0.011	29.368	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.025	0.003	30.023	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.093	0.044	26.000	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	310	ASP	-1	-0.793	-0.882	23.103	-0.131	-0.131	0.000	0.000	0.000	0.000
311	A	311	GLN	0	0.074	0.039	23.415	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.043	-0.010	20.134	0.003	0.003	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.025	-0.003	18.407	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.892	0.968	18.451	0.251	0.251	0.000	0.000	0.000	0.000
315	A	315	GLY	0	0.104	0.043	18.493	0.025	0.025	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.015	-0.007	14.845	-0.016	-0.016	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.000	0.004	13.890	-0.056	-0.056	0.000	0.000	0.000	0.000
318	A	318	LEU	0	-0.007	-0.013	14.140	-0.069	-0.069	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.016	-0.012	12.027	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.024	0.010	9.137	-0.058	-0.058	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.005	0.018	9.057	-0.204	-0.204	0.000	0.000	0.000	0.000
322	A	322	GLN	0	-0.025	-0.039	10.968	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	323	ILE	0	0.023	0.013	4.726	-0.181	-0.076	-0.001	-0.004	-0.100	0.000
324	A	324	ALA	0	-0.007	0.006	6.709	-0.488	-0.488	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.877	-0.954	8.084	-1.026	-1.026	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.951	-0.976	4.546	-1.097	-0.851	-0.001	-0.015	-0.230	0.000
327	A	327	TRP	0	-0.079	-0.042	3.096	-1.885	-0.340	0.158	-0.386	-1.316	-0.002
328	A	328	LEU	0	-0.057	-0.004	5.998	0.245	0.245	0.000	0.000	0.000	0.000

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