FMO DATABASE

FMODB ID: N15YQ

Calculation Name: 4IS4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IS4

Chain ID: A

ChEMBL ID:

UniProt ID: O04998

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5080266.117355
FMO2-HF: Nuclear repulsion	4949708.526242
FMO2-HF: Total energy	-130557.591113
FMO2-MP2: Total energy	-130940.755083

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.
-9.56	-3.902	0.859	-2.374	-4.143	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 : 0.028 / q_NPA : 0.002

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	0.012	0.007	2.887	-5.263	-1.846	0.361	-1.647	-2.131	0.007
4	A	4	LEU	0	0.000	-0.001	2.802	-2.372	-0.729	0.495	-0.523	-1.615	-0.001
5	A	5	SER	0	0.036	0.002	3.663	-0.627	-0.029	0.003	-0.204	-0.397	0.000
6	A	6	ASP	-1	-0.920	-0.949	5.480	0.455	0.455	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.063	-0.038	7.506	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.048	-0.024	5.225	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.029	-0.011	7.753	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.008	0.014	10.804	0.076	0.076	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.030	0.017	13.907	-0.046	-0.046	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.032	-0.004	17.135	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.032	-0.009	19.369	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.957	-0.975	19.628	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.077	-0.040	20.195	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.088	-0.037	22.526	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.871	-0.935	24.818	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.929	0.962	23.929	0.020	0.020	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.012	0.011	22.127	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.034	-0.024	17.260	0.015	0.015	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.010	-0.007	20.868	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.755	-0.870	16.918	-0.263	-0.263	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.054	-0.053	20.487	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.023	0.000	20.367	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	TRP	0	-0.036	-0.021	23.217	0.009	0.009	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.046	0.030	24.706	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.000	0.009	26.192	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.001	-0.014	27.460	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.093	-0.061	27.316	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.030	-0.015	29.629	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	MET	0	-0.014	-0.014	25.009	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.773	-0.849	23.456	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.029	0.020	20.909	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.861	0.935	20.822	0.132	0.132	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.005	-0.015	18.171	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.879	0.968	19.116	0.100	0.100	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.026	0.015	18.311	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.888	0.958	20.251	0.109	0.109	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.017	-0.005	22.465	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.044	-0.025	23.871	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.003	-0.012	26.266	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.059	0.036	27.920	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.002	-0.004	26.675	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.011	-0.003	27.318	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.004	-0.002	27.939	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.800	-0.897	30.305	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.051	0.013	30.834	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.057	-0.034	32.005	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.872	0.935	33.722	0.079	0.079	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.019	0.012	28.039	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.028	0.005	29.922	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.989	0.999	30.858	0.061	0.061	0.000	0.000	0.000	0.000
53	A	53	TRP	0	-0.047	-0.029	22.936	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.017	0.020	29.152	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.030	-0.046	26.840	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.754	-0.867	27.952	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.061	0.015	28.835	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.077	-0.040	31.113	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.013	-0.003	26.359	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.088	-0.058	25.334	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.034	-0.019	27.761	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.011	0.007	29.411	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.018	0.019	32.798	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.036	0.000	35.225	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.014	-0.007	37.377	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.005	-0.011	38.584	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.922	-0.956	38.079	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.000	-0.003	33.261	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.930	-0.955	33.268	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.007	0.008	31.499	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.026	-0.015	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.047	-0.031	26.648	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.022	-0.034	30.875	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.033	0.007	29.524	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	GLN	0	-0.094	-0.046	29.916	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.008	0.003	28.395	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.047	-0.011	25.672	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.024	0.019	23.037	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.891	0.959	21.154	0.262	0.262	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.800	-0.912	15.871	-0.453	-0.453	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.009	-0.003	15.340	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.053	-0.018	11.246	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.862	0.925	12.023	0.281	0.281	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.010	0.005	13.834	0.088	0.088	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.035	0.017	16.378	0.043	0.043	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.040	-0.035	19.400	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.003	0.008	17.495	0.050	0.050	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.001	0.005	20.251	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.006	17.816	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.007	-0.009	21.745	0.017	0.017	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.041	0.031	24.084	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	CYS	0	-0.041	-0.023	26.431	0.016	0.016	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.756	-0.865	28.812	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.002	-0.007	29.761	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.069	-0.049	32.769	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.042	0.016	35.544	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.050	0.011	37.159	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.050	-0.019	38.997	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.008	0.005	40.157	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.957	-0.971	41.080	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.021	0.003	37.610	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.015	0.003	33.223	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.033	0.009	36.971	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.013	-0.018	32.334	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.051	0.005	33.016	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.949	0.966	33.794	0.097	0.097	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.850	0.914	32.241	0.121	0.121	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.042	0.022	35.160	0.005	0.005	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.005	-0.012	38.256	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.039	0.021	37.063	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.003	-0.009	37.664	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.917	0.958	39.433	0.066	0.066	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.006	0.002	42.202	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.010	-0.028	37.655	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.029	-0.007	41.809	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.030	0.012	43.966	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.021	-0.007	47.015	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.871	-0.945	49.426	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.049	-0.009	43.678	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.001	-0.009	44.495	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.034	-0.012	45.524	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.861	-0.933	46.655	-0.069	-0.069	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.053	-0.026	41.907	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.019	0.031	41.051	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.020	-0.029	38.537	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.006	-0.033	35.471	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.006	-0.003	33.780	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.033	-0.005	30.118	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.880	-0.934	30.035	-0.159	-0.159	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.070	-0.040	24.975	0.013	0.013	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.748	-0.854	26.109	-0.188	-0.188	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.005	-0.017	19.579	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.003	-0.009	22.764	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.011	0.002	16.852	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.039	-0.024	18.557	0.021	0.021	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.002	-0.004	16.154	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.964	0.979	13.202	0.241	0.241	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.901	-0.956	16.528	-0.161	-0.161	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.033	-0.017	18.675	0.017	0.017	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.007	-0.002	20.583	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.017	0.017	22.076	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.027	0.012	21.360	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.012	-0.012	15.813	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.025	-0.019	19.804	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	TRP	0	-0.019	-0.003	22.117	0.015	0.015	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.024	0.021	24.988	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.003	-0.015	27.587	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.021	-0.007	28.830	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.047	-0.012	30.491	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.000	-0.025	31.439	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.010	0.023	30.093	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.002	0.009	33.231	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.016	-0.018	33.914	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.051	-0.019	35.508	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.035	0.003	32.833	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.037	-0.018	29.579	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	TYR	0	0.020	-0.002	26.005	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	TYR	0	0.020	0.032	27.253	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.067	-0.025	27.701	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.035	0.046	27.383	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.017	-0.031	24.689	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.016	-0.005	23.574	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.019	0.004	20.956	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.901	-0.942	21.844	-0.186	-0.186	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.831	0.919	24.044	0.187	0.187	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.004	0.000	21.850	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	TYR	0	0.030	0.024	19.149	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.080	0.026	15.771	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.930	0.964	16.545	0.303	0.303	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.889	-0.924	12.189	-0.735	-0.735	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.005	-0.005	12.787	-0.038	-0.038	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.004	-0.001	14.368	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.878	-0.954	16.885	-0.392	-0.392	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.068	-0.029	13.158	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.009	-0.017	15.114	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.034	0.024	17.353	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.961	0.964	17.408	0.443	0.443	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.000	0.011	15.501	0.027	0.027	0.000	0.000	0.000	0.000
179	A	179	CYS	0	0.024	0.003	17.514	0.038	0.038	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.026	-0.001	20.897	0.027	0.027	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.048	-0.022	18.642	0.029	0.029	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.020	-0.016	20.013	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.017	-0.005	21.601	0.024	0.024	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.038	-0.015	22.347	0.017	0.017	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.039	-0.016	25.809	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.054	-0.021	22.814	0.008	0.008	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.032	-0.028	26.725	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.016	-0.003	27.337	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.003	0.002	22.031	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.052	-0.033	25.729	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.029	0.012	24.813	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.821	-0.941	25.667	-0.157	-0.157	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.044	-0.028	27.818	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.076	-0.007	27.551	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.000	0.003	24.200	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.038	0.010	21.107	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.026	-0.005	21.876	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.055	-0.015	20.451	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.817	-0.903	24.169	-0.176	-0.176	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.023	-0.010	22.546	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.024	-0.009	25.697	0.009	0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.002	0.003	26.537	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.008	0.015	29.165	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	PRO	0	-0.054	-0.039	32.347	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.052	0.025	31.385	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.010	-0.010	34.436	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.005	-0.006	36.444	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.001	-0.001	34.658	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.011	-0.004	32.271	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.066	0.037	31.080	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.026	0.010	30.556	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.783	-0.842	29.017	-0.147	-0.147	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.832	-0.925	26.863	-0.194	-0.194	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.006	0.012	25.668	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	TRP	0	0.012	-0.013	24.896	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.006	0.007	22.723	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.024	0.006	21.110	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.812	0.904	20.533	0.161	0.161	0.000	0.000	0.000	0.000
219	A	219	TYR	0	-0.014	-0.021	16.872	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.005	-0.013	16.278	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.004	0.000	15.439	-0.071	-0.071	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.913	-0.954	15.276	-0.364	-0.364	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.916	0.956	11.184	0.531	0.531	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.020	-0.009	11.113	-0.138	-0.138	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.011	-0.012	10.788	-0.118	-0.118	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.978	-0.977	9.547	-0.603	-0.603	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.059	-0.024	5.597	-0.097	-0.097	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.043	-0.024	6.489	-0.303	-0.303	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.030	0.001	8.955	0.095	0.095	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.059	-0.033	10.030	0.129	0.129	0.000	0.000	0.000	0.000
231	A	231	VAL	0	0.013	0.005	13.539	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.024	0.017	16.526	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.012	0.012	18.792	0.026	0.026	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.057	0.011	20.942	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.894	-0.941	25.171	-0.126	-0.126	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.004	-0.004	27.829	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.862	0.935	30.376	0.108	0.108	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.002	0.028	25.186	0.005	0.005	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.006	0.011	26.300	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.058	-0.042	28.718	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	GLY	0	-0.002	0.001	32.119	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.935	-0.964	34.733	-0.091	-0.091	0.000	0.000	0.000	0.000
243	A	243	TRP	0	0.031	-0.012	26.190	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.045	-0.026	32.083	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.048	0.046	31.078	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.061	-0.039	31.443	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	GLY	0	-0.012	-0.033	32.010	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.002	0.001	30.614	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	HIS	0	-0.045	-0.006	32.221	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	THR	0	0.020	-0.005	34.173	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.008	0.006	36.042	0.013	0.013	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.040	0.004	37.974	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.039	0.029	40.760	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	THR	0	0.041	0.036	42.826	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.958	0.967	45.521	0.073	0.073	0.000	0.000	0.000	0.000
256	A	256	SER	0	0.014	0.006	46.872	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.106	-0.025	46.780	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.895	0.923	42.530	0.094	0.094	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.936	-0.954	46.963	-0.069	-0.069	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.022	-0.008	50.203	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.018	0.013	53.497	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.002	0.003	50.938	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.025	-0.072	50.512	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.872	-0.949	52.261	-0.056	-0.056	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.058	-0.033	50.585	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ILE	0	0.011	0.008	47.163	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.909	0.966	50.130	0.057	0.057	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.982	1.000	52.617	0.055	0.055	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.002	0.006	48.283	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	ILE	0	0.028	0.005	47.654	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.959	-0.975	49.721	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.881	0.939	50.878	0.059	0.059	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.023	0.006	45.104	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.020	-0.004	48.624	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.087	-0.049	50.652	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.948	0.984	47.276	0.066	0.066	0.000	0.000	0.000	0.000
277	A	277	HIS	0	-0.018	-0.003	45.177	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.962	0.994	46.009	0.056	0.056	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.824	-0.930	46.018	-0.062	-0.062	0.000	0.000	0.000	0.000
280	A	280	HIS	0	-0.036	-0.003	42.747	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.046	-0.020	41.682	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.047	-0.023	41.234	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.032	-0.001	40.320	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.009	0.001	36.290	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	302	ASN	0	0.021	0.008	44.892	0.001	0.001	0.000	0.000	0.000	0.000
286	A	303	THR	0	-0.006	-0.012	46.891	0.003	0.003	0.000	0.000	0.000	0.000
287	A	304	PHE	0	-0.003	0.016	46.546	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	305	SER	0	0.017	-0.003	48.106	0.002	0.002	0.000	0.000	0.000	0.000
289	A	306	TRP	0	0.027	0.005	47.615	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	307	GLY	0	0.077	0.047	47.784	0.003	0.003	0.000	0.000	0.000	0.000
291	A	308	VAL	0	0.002	0.012	47.160	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	309	ALA	0	-0.014	-0.026	45.121	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	310	ASN	0	0.017	0.027	46.173	0.000	0.000	0.000	0.000	0.000	0.000
294	A	311	ARG	1	0.953	0.992	39.345	0.099	0.099	0.000	0.000	0.000	0.000
295	A	312	GLY	0	-0.023	-0.009	43.022	0.003	0.003	0.000	0.000	0.000	0.000
296	A	313	ALA	0	-0.004	-0.007	43.775	0.002	0.002	0.000	0.000	0.000	0.000
297	A	314	SER	0	-0.023	-0.016	43.455	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	315	VAL	0	0.024	0.008	42.918	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	316	ARG	1	0.881	0.945	40.939	0.102	0.102	0.000	0.000	0.000	0.000
300	A	317	VAL	0	0.025	0.015	43.869	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	318	GLY	0	0.054	0.030	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	319	ARG	1	0.954	0.947	44.950	0.085	0.085	0.000	0.000	0.000	0.000
303	A	320	ASP	-1	-0.858	-0.934	43.249	-0.090	-0.090	0.000	0.000	0.000	0.000
304	A	321	THR	0	0.036	0.028	45.070	0.002	0.002	0.000	0.000	0.000	0.000
305	A	322	GLU	-1	-0.889	-0.920	47.462	-0.066	-0.066	0.000	0.000	0.000	0.000
306	A	323	LYS	1	0.832	0.932	46.999	0.083	0.083	0.000	0.000	0.000	0.000
307	A	324	ASP	-1	-0.910	-0.950	47.455	-0.077	-0.077	0.000	0.000	0.000	0.000
308	A	325	GLY	0	-0.011	-0.002	50.896	0.002	0.002	0.000	0.000	0.000	0.000
309	A	326	LYS	1	0.833	0.929	48.660	0.075	0.075	0.000	0.000	0.000	0.000
310	A	327	GLY	0	0.021	0.014	45.395	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	328	TYR	0	-0.064	-0.032	39.506	0.000	0.000	0.000	0.000	0.000	0.000
312	A	329	PHE	0	-0.014	-0.013	43.146	0.003	0.003	0.000	0.000	0.000	0.000
313	A	330	GLU	-1	-0.802	-0.915	37.574	-0.120	-0.120	0.000	0.000	0.000	0.000
314	A	331	ASP	-1	-0.766	-0.877	39.694	-0.090	-0.090	0.000	0.000	0.000	0.000
315	A	332	ARG	1	0.887	0.931	38.287	0.107	0.107	0.000	0.000	0.000	0.000
316	A	333	ARG	1	0.789	0.866	38.647	0.086	0.086	0.000	0.000	0.000	0.000
317	A	334	PRO	0	-0.025	0.011	34.997	0.002	0.002	0.000	0.000	0.000	0.000
318	A	335	SER	0	0.038	0.024	32.992	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	336	SER	0	0.040	-0.008	28.406	0.003	0.003	0.000	0.000	0.000	0.000
320	A	337	ASN	0	0.009	0.014	28.577	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	338	MET	0	-0.025	0.023	29.553	0.003	0.003	0.000	0.000	0.000	0.000
322	A	339	ASP	-1	-0.757	-0.906	30.567	-0.142	-0.142	0.000	0.000	0.000	0.000
323	A	340	PRO	0	0.064	0.015	29.500	0.009	0.009	0.000	0.000	0.000	0.000
324	A	341	TYR	0	-0.021	-0.031	30.437	0.006	0.006	0.000	0.000	0.000	0.000
325	A	342	VAL	0	-0.001	0.018	34.781	0.007	0.007	0.000	0.000	0.000	0.000
326	A	343	VAL	0	0.028	0.013	35.670	0.005	0.005	0.000	0.000	0.000	0.000
327	A	344	THR	0	-0.020	-0.022	34.958	0.006	0.006	0.000	0.000	0.000	0.000
328	A	345	SER	0	-0.039	-0.020	37.908	0.007	0.007	0.000	0.000	0.000	0.000
329	A	346	MET	0	0.047	0.020	40.269	0.005	0.005	0.000	0.000	0.000	0.000
330	A	347	ILE	0	-0.027	0.002	39.557	0.005	0.005	0.000	0.000	0.000	0.000
331	A	348	ALA	0	0.016	0.022	42.526	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.904	-0.958	44.263	-0.066	-0.066	0.000	0.000	0.000	0.000
333	A	350	THR	0	-0.035	-0.047	46.118	0.005	0.005	0.000	0.000	0.000	0.000
334	A	351	THR	0	-0.099	-0.070	46.378	0.003	0.003	0.000	0.000	0.000	0.000
335	A	352	LEU	0	-0.026	-0.001	46.260	0.002	0.002	0.000	0.000	0.000	0.000
336	A	353	LEU	0	-0.032	-0.010	47.296	0.003	0.003	0.000	0.000	0.000	0.000
337	A	354	TRP	0	-0.018	-0.007	50.219	0.003	0.003	0.000	0.000	0.000	0.000
338	A	355	LYS	1	0.893	0.935	51.981	0.054	0.054	0.000	0.000	0.000	0.000
339	A	356	PRO	0	-0.008	0.024	55.269	0.001	0.001	0.000	0.000	0.000	0.000

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