FMO DATABASE

FMODB ID: YVQR2

Calculation Name: 3N4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N4T

Chain ID: A

ChEMBL ID:

UniProt ID: O68183

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4553003.433839
FMO2-HF: Nuclear repulsion	4430527.079238
FMO2-HF: Total energy	-122476.354601
FMO2-MP2: Total energy	-122833.698433

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.
-18.584	-11.461	13.52	-7.139	-13.505	-0.006

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 : 0.004 / q_NPA : 0.015

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	THR	0	0.035	0.002	3.872	0.157	1.957	-0.008	-0.837	-0.956	0.004
4	A	4	TYR	0	-0.032	-0.036	6.136	-0.367	-0.367	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.033	-0.040	9.951	0.115	0.115	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.063	0.019	13.036	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.774	-0.858	15.958	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.052	-0.022	12.113	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.002	0.010	13.035	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.865	-0.949	15.294	0.082	0.082	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.765	0.863	18.156	0.027	0.027	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.029	-0.020	15.223	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.003	0.002	17.310	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.791	-0.880	19.674	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.038	-0.022	19.298	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.067	-0.038	19.987	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.045	-0.030	21.158	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.008	-0.004	25.154	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.946	-0.963	26.837	0.054	0.054	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.049	-0.019	22.559	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.016	-0.014	25.861	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.024	0.010	21.120	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.055	-0.031	25.239	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.029	-0.022	23.739	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.024	0.016	16.721	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.880	-0.918	17.894	0.151	0.151	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.014	-0.020	11.260	0.023	0.023	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.025	-0.007	14.893	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.035	0.018	13.162	-0.055	-0.055	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.892	-0.935	5.506	3.869	3.974	-0.001	-0.009	-0.095	0.000
31	A	31	GLY	0	0.075	0.051	7.118	-0.357	-0.357	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.018	0.014	3.279	0.858	1.181	0.012	-0.047	-0.288	0.000
33	A	33	ASP	-1	-0.721	-0.843	3.127	1.437	2.822	0.112	-0.648	-0.848	-0.006
34	A	34	CYS	0	-0.056	-0.022	5.942	0.244	0.244	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.036	0.039	5.838	0.161	0.161	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.006	-0.010	9.053	-0.183	-0.183	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.010	-0.010	10.441	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.764	-0.849	15.435	0.223	0.223	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.016	-0.010	18.613	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.014	-0.014	21.604	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.757	0.869	22.574	-0.193	-0.193	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.847	-0.907	25.256	0.137	0.137	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.017	-0.030	22.067	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.009	0.008	16.569	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.029	0.001	16.132	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.772	0.883	12.626	-0.597	-0.597	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.055	0.011	9.718	-0.125	-0.125	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.047	0.018	7.781	0.389	0.389	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.808	0.921	2.388	-13.571	-15.329	9.430	-2.514	-5.159	0.015
50	A	50	HIS	0	-0.028	-0.013	2.725	-5.732	-3.261	1.364	-1.592	-2.243	-0.009
51	A	51	SER	0	0.015	-0.010	5.112	-0.265	-0.225	-0.001	-0.003	-0.036	0.000
52	A	52	ARG	1	0.849	0.926	6.940	-0.896	-0.896	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.073	0.030	7.879	-0.241	-0.241	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.070	-0.032	8.813	-0.321	-0.321	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.050	-0.037	10.999	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.015	-0.016	9.908	-0.209	-0.209	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	0.017	12.296	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.041	-0.029	14.035	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	59	ASN	0	0.004	-0.011	15.669	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.783	-0.880	14.891	0.534	0.534	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.009	-0.009	17.734	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.043	-0.017	19.950	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.028	0.005	19.328	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.025	0.018	19.640	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.916	0.959	23.198	-0.254	-0.254	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.768	0.883	25.407	-0.215	-0.215	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.020	-0.011	23.771	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.005	-0.010	27.619	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.052	-0.028	28.747	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.851	0.929	30.402	-0.156	-0.156	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.032	0.028	26.428	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.059	-0.011	30.096	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.009	-0.006	27.868	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.018	0.002	27.700	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.039	0.026	23.753	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.000	-0.003	20.048	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.865	-0.910	23.070	0.169	0.169	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.023	-0.020	20.807	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.017	0.002	23.368	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.013	0.012	20.870	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.041	-0.035	19.059	0.037	0.037	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.045	0.048	17.404	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.014	-0.012	18.273	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.004	0.009	15.891	0.022	0.022	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.008	0.005	12.172	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.907	-0.952	12.130	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.024	-0.009	9.696	0.051	0.051	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.073	-0.045	6.173	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.037	0.018	12.040	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.046	-0.013	13.761	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.021	-0.018	12.297	0.116	0.116	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.040	0.021	11.941	0.065	0.065	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.000	-0.005	14.154	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.021	0.013	16.613	0.048	0.048	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.037	-0.025	16.561	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.037	0.008	21.537	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.787	0.879	22.114	-0.196	-0.196	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.023	0.002	23.609	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	99	LYN	0	0.005	0.021	24.417	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.027	0.000	26.224	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.040	-0.014	24.096	0.010	0.010	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.083	0.039	19.968	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.020	0.011	22.595	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.061	0.025	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.084	0.044	22.816	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.008	0.008	25.792	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.030	-0.011	27.082	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.025	0.002	27.893	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.003	-0.014	29.584	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.041	-0.021	31.540	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.019	0.019	31.920	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.028	0.003	34.454	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.920	0.951	35.754	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.025	0.010	37.934	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.047	0.023	35.561	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.014	0.029	33.225	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.025	-0.028	33.908	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.039	-0.031	35.533	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.068	0.035	30.562	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.033	0.017	31.022	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.873	0.929	32.080	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.803	-0.879	31.382	0.108	0.108	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.022	0.023	26.473	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.001	0.003	29.263	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.798	0.884	31.672	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	126	PHE	0	0.041	-0.001	24.344	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.025	0.017	24.932	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.044	-0.025	28.619	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.916	-0.948	31.193	0.110	0.110	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.024	-0.015	23.678	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.033	-0.031	25.300	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.022	-0.013	29.305	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.082	-0.028	27.912	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.006	0.004	30.573	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.068	0.031	26.217	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.029	-0.039	29.687	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.003	0.013	31.163	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.027	0.004	24.395	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.954	0.975	24.901	-0.174	-0.174	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.064	0.017	24.822	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.023	-0.010	19.831	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.034	0.022	20.098	0.025	0.025	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.045	-0.016	21.505	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.008	0.023	17.964	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.828	-0.924	21.398	0.121	0.121	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.029	0.000	19.797	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.788	0.857	22.899	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.806	-0.893	21.980	0.113	0.113	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.773	0.880	15.026	-0.183	-0.183	0.000	0.000	0.000	0.000
150	A	150	ILE	0	0.019	0.018	19.273	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.025	-0.031	21.661	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.879	-0.943	17.487	0.135	0.135	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.728	-0.834	15.870	0.162	0.162	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.040	0.035	18.047	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.772	0.869	20.383	-0.136	-0.136	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.803	0.906	12.983	-0.235	-0.235	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.023	0.015	16.814	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.811	0.879	18.984	-0.053	-0.053	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.949	0.981	18.121	-0.042	-0.042	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.032	-0.016	13.659	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.043	0.018	18.143	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.080	-0.042	20.890	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.910	0.945	22.760	0.040	0.040	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.778	-0.837	18.444	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.057	0.045	22.214	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.854	0.919	25.250	0.037	0.037	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.034	0.011	29.063	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.029	0.003	30.803	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.044	0.031	26.507	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.032	0.027	23.592	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.871	0.920	27.325	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.836	0.903	28.786	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.038	0.021	22.913	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.894	-0.946	25.743	0.039	0.039	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.784	-0.852	27.807	0.026	0.026	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.011	0.022	22.203	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	TYR	0	0.020	-0.006	19.296	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.781	0.884	25.883	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.849	-0.922	29.537	0.041	0.041	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.026	-0.008	23.599	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.005	-0.008	25.485	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.944	-0.976	28.648	0.047	0.047	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.015	0.002	30.503	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.811	-0.898	30.573	0.080	0.080	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.047	0.001	30.260	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.046	-0.051	26.111	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.014	-0.015	25.216	0.011	0.011	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.909	0.967	28.794	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	189	TYR	0	0.005	0.015	24.848	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.023	-0.024	30.710	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.041	-0.018	27.031	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.044	0.003	26.833	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.013	-0.008	22.635	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.033	0.001	20.507	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	195	HIS	0	-0.016	-0.041	17.383	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.104	-0.076	16.175	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.805	-0.855	13.805	0.361	0.361	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.004	0.001	16.556	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.014	-0.009	16.350	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.045	-0.070	19.354	0.017	0.017	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.939	-0.967	15.209	0.343	0.343	0.000	0.000	0.000	0.000
202	A	202	HIS	1	0.777	0.872	13.620	-0.396	-0.396	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.003	-0.004	18.951	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.002	0.014	21.391	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.014	-0.010	24.410	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.760	-0.867	27.865	0.113	0.113	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.048	-0.001	30.433	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.951	-0.959	32.903	0.079	0.079	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.772	0.864	34.206	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.069	-0.032	33.795	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.029	-0.007	33.139	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.020	0.002	27.269	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	CYS	0	-0.130	-0.053	28.033	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.027	0.006	25.935	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.031	0.009	21.727	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ILE	0	0.008	-0.008	18.025	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.794	-0.878	14.409	0.541	0.541	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.002	-0.001	16.156	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.014	-0.007	12.961	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.845	-0.916	11.547	0.672	0.672	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.029	0.008	14.329	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.029	-0.019	18.167	0.013	0.013	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.020	-0.021	20.204	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.012	-0.025	21.873	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.761	-0.873	23.991	0.118	0.118	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.079	0.026	24.409	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.786	-0.877	25.826	0.111	0.111	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.009	-0.012	20.700	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.729	-0.837	21.680	0.218	0.218	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.025	-0.024	23.128	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.007	-0.021	21.596	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.045	-0.030	19.294	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.003	0.002	20.358	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.107	-0.061	23.194	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.858	-0.921	20.219	0.073	0.073	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.829	-0.935	23.504	0.079	0.079	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-1.036	-1.005	25.275	0.061	0.061	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.938	-0.947	17.727	0.105	0.105	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.830	-0.890	19.729	0.201	0.201	0.000	0.000	0.000	0.000
240	A	240	TYR	0	-0.091	-0.080	22.714	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.054	0.055	25.815	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.045	-0.043	27.550	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.829	-0.901	30.403	0.067	0.067	0.000	0.000	0.000	0.000
244	A	244	PHE	0	0.026	0.018	28.623	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.053	0.018	26.517	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.045	-0.018	29.784	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.799	0.889	33.252	-0.070	-0.070	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.013	0.026	27.984	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.024	0.016	30.005	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.077	-0.052	32.972	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.059	-0.029	34.761	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.059	-0.038	30.106	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.840	0.933	34.677	-0.077	-0.077	0.000	0.000	0.000	0.000
254	A	254	HIS	0	0.095	0.044	30.887	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.793	0.878	35.562	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.842	-0.891	34.932	0.066	0.066	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.075	0.033	32.869	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	PRO	0	-0.034	-0.018	32.677	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.003	-0.021	30.866	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	VAL	0	-0.020	-0.001	27.841	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.018	0.004	28.021	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.834	-0.873	29.075	0.059	0.059	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.791	0.865	25.679	-0.110	-0.110	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.006	-0.021	23.728	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.842	0.906	24.304	-0.061	-0.061	0.000	0.000	0.000	0.000
266	A	266	MET	0	-0.091	-0.016	23.334	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.972	0.955	17.894	-0.175	-0.175	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.855	-0.913	20.062	0.057	0.057	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.925	0.964	20.920	-0.054	-0.054	0.000	0.000	0.000	0.000
270	A	270	TYR	0	-0.052	-0.047	17.493	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	271	TRP	0	0.076	0.045	11.358	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.003	-0.024	15.642	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.021	-0.036	16.316	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.752	-0.846	13.244	0.161	0.161	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.790	0.886	11.640	0.003	0.003	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.056	-0.017	11.585	-0.056	-0.056	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.058	-0.027	11.423	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	278	TYR	0	-0.051	-0.053	7.520	0.048	0.048	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.052	0.033	6.874	-0.209	-0.209	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.813	0.907	8.178	0.052	0.052	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.850	-0.914	7.308	0.405	0.405	0.000	0.000	0.000	0.000
282	A	282	TYR	0	-0.071	-0.051	2.312	-0.202	0.351	1.694	-0.463	-1.785	0.000
283	A	283	GLY	0	-0.029	-0.003	3.175	-2.216	-1.299	0.193	-0.448	-0.661	-0.004
284	A	284	TYR	0	-0.022	-0.003	2.488	-1.989	-0.702	0.725	-0.578	-1.434	-0.006
285	A	285	MET	0	-0.004	-0.028	6.561	0.283	0.283	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.835	-0.918	8.641	-0.395	-0.395	0.000	0.000	0.000	0.000
287	A	287	TRP	0	0.066	0.026	8.405	0.026	0.026	0.000	0.000	0.000	0.000
288	A	288	TYR	0	-0.103	-0.079	10.781	0.081	0.081	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.889	-0.974	12.600	-0.103	-0.103	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.869	-0.902	14.447	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.059	0.026	14.967	0.024	0.024	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.051	-0.027	16.538	0.024	0.024	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.069	-0.034	18.474	0.019	0.019	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.740	-0.824	18.616	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.006	-0.006	18.718	0.007	0.007	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.727	0.858	20.312	0.079	0.079	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.085	-0.031	24.280	0.007	0.007	0.000	0.000	0.000	0.000

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