FMO DATABASE

FMODB ID: 821YY

Calculation Name: 2WA0-A-Xray372

Preferred Name: Melanoma-associated antigen 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2WA0

Chain ID: A

ChEMBL ID: CHEMBL4296022

UniProt ID: P43358

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	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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2612407.725113
FMO2-HF: Nuclear repulsion	2522215.587894
FMO2-HF: Total energy	-90192.137219
FMO2-MP2: Total energy	-90456.111369

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:-14:SER)

Summations of interaction energy for fragment #1(A:-14:SER)

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.
-0.908	0.191	-0.011	-0.462	-0.627	0.002

Interaction energy analysis for fragmet #1(A:-14:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.023

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	-12	VAL	0	-0.012	-0.011	3.871	-0.919	0.180	-0.011	-0.462	-0.627	0.002
4	A	-11	ASP	-1	-0.869	-0.938	6.708	0.316	0.316	0.000	0.000	0.000	0.000
5	A	-10	LEU	0	-0.045	-0.026	7.847	-0.238	-0.238	0.000	0.000	0.000	0.000
6	A	-9	GLY	0	0.005	0.020	11.680	0.038	0.038	0.000	0.000	0.000	0.000
7	A	-8	THR	0	-0.021	-0.027	15.476	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	-7	GLU	-1	-0.876	-0.920	17.896	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	-6	ASN	0	-0.066	-0.041	19.201	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	-5	LEU	0	-0.037	-0.019	16.639	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	-4	TYR	0	-0.009	0.006	20.044	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	-3	PHE	0	-0.045	-0.014	23.247	0.017	0.017	0.000	0.000	0.000	0.000
13	A	-2	GLN	0	-0.009	-0.033	23.251	0.003	0.003	0.000	0.000	0.000	0.000
14	A	-1	SER	0	0.017	0.005	25.873	0.008	0.008	0.000	0.000	0.000	0.000
15	A	0	MET	0	-0.019	-0.008	29.104	0.000	0.000	0.000	0.000	0.000	0.000
16	A	101	ASP	-1	-0.778	-0.842	31.055	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	102	ALA	0	0.020	0.007	31.187	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	103	GLU	-1	-0.848	-0.921	33.326	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	104	SER	0	-0.047	-0.066	36.510	0.001	0.001	0.000	0.000	0.000	0.000
20	A	105	LEU	0	0.068	0.041	33.402	0.000	0.000	0.000	0.000	0.000	0.000
21	A	106	PHE	0	-0.012	-0.002	35.939	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	107	ARG	1	0.936	0.953	37.665	0.069	0.069	0.000	0.000	0.000	0.000
23	A	108	GLU	-1	-0.919	-0.958	40.249	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	109	ALA	0	-0.038	-0.011	38.170	0.002	0.002	0.000	0.000	0.000	0.000
25	A	110	LEU	0	-0.017	-0.021	40.293	0.002	0.002	0.000	0.000	0.000	0.000
26	A	111	SER	0	0.005	-0.004	42.635	0.003	0.003	0.000	0.000	0.000	0.000
27	A	112	ASN	0	0.004	0.004	42.276	0.005	0.005	0.000	0.000	0.000	0.000
28	A	113	LYS	1	0.790	0.874	40.590	0.103	0.103	0.000	0.000	0.000	0.000
29	A	114	VAL	0	-0.028	-0.011	44.564	0.001	0.001	0.000	0.000	0.000	0.000
30	A	115	ASP	-1	-0.832	-0.894	47.935	-0.063	-0.063	0.000	0.000	0.000	0.000
31	A	116	GLU	-1	-0.802	-0.890	43.663	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	117	LEU	0	-0.036	-0.024	47.483	0.000	0.000	0.000	0.000	0.000	0.000
33	A	118	ALA	0	0.046	0.024	49.097	0.002	0.002	0.000	0.000	0.000	0.000
34	A	119	HIS	0	0.033	-0.002	50.746	0.004	0.004	0.000	0.000	0.000	0.000
35	A	120	PHE	0	-0.121	-0.036	49.418	0.000	0.000	0.000	0.000	0.000	0.000
36	A	121	LEU	0	0.022	0.003	51.564	0.001	0.001	0.000	0.000	0.000	0.000
37	A	122	LEU	0	0.021	0.012	54.487	0.002	0.002	0.000	0.000	0.000	0.000
38	A	123	ARG	1	0.833	0.899	48.667	0.074	0.074	0.000	0.000	0.000	0.000
39	A	124	LYS	1	0.778	0.871	52.748	0.072	0.072	0.000	0.000	0.000	0.000
40	A	125	TYR	0	-0.039	-0.045	56.579	0.001	0.001	0.000	0.000	0.000	0.000
41	A	126	ARG	1	0.865	0.938	55.641	0.056	0.056	0.000	0.000	0.000	0.000
42	A	127	ALA	0	0.004	0.005	58.289	0.002	0.002	0.000	0.000	0.000	0.000
43	A	128	LYS	1	0.852	0.932	60.245	0.048	0.048	0.000	0.000	0.000	0.000
44	A	129	GLU	-1	-0.895	-0.922	55.138	-0.067	-0.067	0.000	0.000	0.000	0.000
45	A	130	LEU	0	-0.005	-0.002	57.958	0.000	0.000	0.000	0.000	0.000	0.000
46	A	131	VAL	0	0.007	0.002	52.217	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	132	THR	0	0.020	0.013	50.345	0.000	0.000	0.000	0.000	0.000	0.000
48	A	133	LYS	1	0.949	0.967	46.963	0.082	0.082	0.000	0.000	0.000	0.000
49	A	134	ALA	0	0.001	0.000	46.104	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	135	GLU	-1	-0.743	-0.859	45.582	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	136	MET	0	-0.011	0.021	46.109	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	137	LEU	0	-0.003	0.002	42.606	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	138	GLU	-1	-0.789	-0.884	40.022	-0.137	-0.137	0.000	0.000	0.000	0.000
54	A	139	ARG	1	0.847	0.911	41.818	0.079	0.079	0.000	0.000	0.000	0.000
55	A	140	VAL	0	0.023	0.030	44.053	0.003	0.003	0.000	0.000	0.000	0.000
56	A	141	ILE	0	-0.016	-0.009	41.451	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	142	LYS	1	0.820	0.910	36.391	0.132	0.132	0.000	0.000	0.000	0.000
58	A	143	ASN	0	0.022	-0.004	34.129	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	144	TYR	0	0.032	0.011	35.507	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	145	LYS	1	0.845	0.930	37.998	0.136	0.136	0.000	0.000	0.000	0.000
61	A	146	ARG	1	0.824	0.894	34.803	0.142	0.142	0.000	0.000	0.000	0.000
62	A	147	CYS	0	-0.019	-0.005	40.095	0.004	0.004	0.000	0.000	0.000	0.000
63	A	148	PHE	0	0.052	0.013	42.512	0.005	0.005	0.000	0.000	0.000	0.000
64	A	149	PRO	0	0.015	0.000	45.310	0.004	0.004	0.000	0.000	0.000	0.000
65	A	150	VAL	0	0.011	0.014	45.367	0.004	0.004	0.000	0.000	0.000	0.000
66	A	151	ILE	0	-0.007	-0.006	42.518	0.003	0.003	0.000	0.000	0.000	0.000
67	A	152	PHE	0	0.055	0.013	47.200	0.003	0.003	0.000	0.000	0.000	0.000
68	A	153	GLY	0	0.032	0.036	50.070	0.003	0.003	0.000	0.000	0.000	0.000
69	A	154	LYS	1	0.882	0.944	48.192	0.066	0.066	0.000	0.000	0.000	0.000
70	A	155	ALA	0	0.001	0.018	50.534	0.003	0.003	0.000	0.000	0.000	0.000
71	A	156	SER	0	-0.002	-0.023	52.432	0.002	0.002	0.000	0.000	0.000	0.000
72	A	157	GLU	-1	-0.860	-0.903	55.082	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	158	SER	0	-0.007	-0.019	53.840	0.002	0.002	0.000	0.000	0.000	0.000
74	A	159	LEU	0	-0.044	-0.020	55.353	0.002	0.002	0.000	0.000	0.000	0.000
75	A	160	LYS	1	0.838	0.912	58.353	0.049	0.049	0.000	0.000	0.000	0.000
76	A	161	MET	0	-0.060	-0.028	59.849	0.002	0.002	0.000	0.000	0.000	0.000
77	A	162	ILE	0	0.032	0.030	56.819	0.001	0.001	0.000	0.000	0.000	0.000
78	A	163	PHE	0	0.021	0.011	56.711	0.001	0.001	0.000	0.000	0.000	0.000
79	A	164	GLY	0	0.061	0.040	61.972	0.001	0.001	0.000	0.000	0.000	0.000
80	A	165	ILE	0	-0.065	-0.030	60.677	0.001	0.001	0.000	0.000	0.000	0.000
81	A	166	ASP	-1	-0.801	-0.908	60.965	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	167	VAL	0	-0.030	-0.019	55.573	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	168	LYS	1	0.938	0.979	59.045	0.047	0.047	0.000	0.000	0.000	0.000
84	A	169	GLU	-1	-0.766	-0.885	55.622	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	170	VAL	0	-0.056	-0.044	58.797	0.002	0.002	0.000	0.000	0.000	0.000
86	A	171	ASP	-1	-0.893	-0.961	59.247	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	172	PRO	0	0.040	0.016	59.928	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	173	THR	0	-0.049	-0.001	55.472	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	174	SER	0	-0.028	0.000	55.415	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	175	ASN	0	-0.033	-0.029	50.772	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	176	THR	0	0.005	-0.003	52.607	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	177	TYR	0	-0.058	-0.040	52.526	0.001	0.001	0.000	0.000	0.000	0.000
93	A	178	THR	0	-0.001	-0.004	57.356	0.000	0.000	0.000	0.000	0.000	0.000
94	A	179	LEU	0	-0.013	0.001	56.606	0.000	0.000	0.000	0.000	0.000	0.000
95	A	180	VAL	0	-0.007	-0.006	60.972	0.001	0.001	0.000	0.000	0.000	0.000
96	A	181	THR	0	0.032	0.013	64.299	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	182	CYS	0	-0.035	-0.015	64.605	0.000	0.000	0.000	0.000	0.000	0.000
98	A	183	LEU	0	-0.023	-0.020	67.273	0.001	0.001	0.000	0.000	0.000	0.000
99	A	184	GLY	0	-0.013	0.003	70.085	0.001	0.001	0.000	0.000	0.000	0.000
100	A	185	LEU	0	0.008	0.021	70.724	0.001	0.001	0.000	0.000	0.000	0.000
101	A	186	SER	0	-0.079	-0.054	70.818	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	187	TYR	0	0.041	0.032	70.106	0.000	0.000	0.000	0.000	0.000	0.000
103	A	188	ASP	-1	-0.758	-0.847	65.687	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	189	GLY	0	0.074	0.042	67.048	0.000	0.000	0.000	0.000	0.000	0.000
105	A	190	LEU	0	-0.105	-0.044	62.522	0.000	0.000	0.000	0.000	0.000	0.000
106	A	191	LEU	0	0.024	0.008	66.669	0.000	0.000	0.000	0.000	0.000	0.000
107	A	192	GLY	0	0.002	0.003	67.562	0.001	0.001	0.000	0.000	0.000	0.000
108	A	193	ASN	0	-0.043	-0.027	63.063	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	194	ASN	0	0.015	0.001	63.554	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	195	GLN	0	0.016	0.010	62.675	0.000	0.000	0.000	0.000	0.000	0.000
111	A	196	ILE	0	-0.045	-0.017	56.516	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	197	PHE	0	0.045	0.012	56.335	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	198	PRO	0	-0.027	-0.004	60.922	0.002	0.002	0.000	0.000	0.000	0.000
114	A	199	LYS	1	0.914	0.947	63.625	0.036	0.036	0.000	0.000	0.000	0.000
115	A	200	THR	0	0.005	-0.016	66.148	0.001	0.001	0.000	0.000	0.000	0.000
116	A	201	GLY	0	-0.010	0.001	64.716	0.001	0.001	0.000	0.000	0.000	0.000
117	A	202	LEU	0	0.015	0.015	65.764	0.001	0.001	0.000	0.000	0.000	0.000
118	A	203	LEU	0	0.012	0.017	67.574	0.001	0.001	0.000	0.000	0.000	0.000
119	A	204	ILE	0	-0.031	-0.024	67.865	0.001	0.001	0.000	0.000	0.000	0.000
120	A	205	ILE	0	0.001	0.008	65.137	0.001	0.001	0.000	0.000	0.000	0.000
121	A	206	VAL	0	0.029	0.031	69.778	0.001	0.001	0.000	0.000	0.000	0.000
122	A	207	LEU	0	-0.018	-0.012	72.948	0.001	0.001	0.000	0.000	0.000	0.000
123	A	208	GLY	0	0.008	-0.013	72.721	0.001	0.001	0.000	0.000	0.000	0.000
124	A	209	THR	0	-0.007	-0.017	72.495	0.001	0.001	0.000	0.000	0.000	0.000
125	A	210	ILE	0	0.002	0.002	74.678	0.001	0.001	0.000	0.000	0.000	0.000
126	A	211	ALA	0	-0.061	-0.031	76.422	0.001	0.001	0.000	0.000	0.000	0.000
127	A	212	MET	0	-0.087	-0.045	72.051	0.000	0.000	0.000	0.000	0.000	0.000
128	A	213	GLU	-1	-0.910	-0.934	77.770	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	214	GLY	0	-0.023	-0.009	80.468	0.001	0.001	0.000	0.000	0.000	0.000
130	A	215	ASP	-1	-0.944	-0.962	82.458	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	216	SER	0	-0.116	-0.070	83.106	0.000	0.000	0.000	0.000	0.000	0.000
132	A	217	ALA	0	0.081	0.055	79.184	0.000	0.000	0.000	0.000	0.000	0.000
133	A	218	SER	0	-0.075	-0.080	81.185	0.000	0.000	0.000	0.000	0.000	0.000
134	A	219	GLU	-1	-0.768	-0.854	78.884	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	220	GLU	-1	-0.859	-0.950	77.801	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	221	GLU	-1	-0.732	-0.829	76.677	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	222	ILE	0	-0.046	-0.020	74.324	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	223	TRP	0	-0.042	-0.046	71.814	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	224	GLU	-1	-0.967	-0.967	72.038	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	225	GLU	-1	-0.904	-0.946	68.862	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	226	LEU	0	-0.042	-0.032	68.702	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	227	GLY	0	0.034	0.015	67.444	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	228	VAL	0	-0.034	-0.006	65.784	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	229	MET	0	-0.067	-0.015	63.654	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	230	GLY	0	-0.038	-0.017	62.968	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	231	VAL	0	-0.082	-0.051	64.034	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	232	TYR	0	-0.023	-0.031	64.720	0.001	0.001	0.000	0.000	0.000	0.000
148	A	233	ASP	-1	-0.774	-0.884	69.547	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	234	GLY	0	-0.002	0.013	71.725	0.000	0.000	0.000	0.000	0.000	0.000
150	A	235	ARG	1	0.841	0.925	64.643	0.029	0.029	0.000	0.000	0.000	0.000
151	A	236	GLU	-1	-0.878	-0.945	65.248	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	237	HIS	0	0.051	0.039	61.105	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	238	THR	0	-0.028	-0.027	58.307	0.000	0.000	0.000	0.000	0.000	0.000
154	A	239	VAL	0	-0.030	-0.010	58.592	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	240	TYR	0	-0.016	-0.037	61.226	0.000	0.000	0.000	0.000	0.000	0.000
156	A	241	GLY	0	0.001	0.015	64.785	0.001	0.001	0.000	0.000	0.000	0.000
157	A	242	GLU	-1	-0.816	-0.915	66.669	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	243	PRO	0	-0.002	0.014	68.636	0.000	0.000	0.000	0.000	0.000	0.000
159	A	244	ARG	1	0.823	0.873	71.063	0.024	0.024	0.000	0.000	0.000	0.000
160	A	245	LYS	1	0.770	0.862	72.972	0.031	0.031	0.000	0.000	0.000	0.000
161	A	246	LEU	0	-0.034	-0.019	69.368	0.000	0.000	0.000	0.000	0.000	0.000
162	A	247	LEU	0	-0.003	-0.002	73.263	0.000	0.000	0.000	0.000	0.000	0.000
163	A	248	THR	0	-0.021	-0.014	75.726	0.000	0.000	0.000	0.000	0.000	0.000
164	A	249	GLN	0	-0.033	-0.001	77.483	0.001	0.001	0.000	0.000	0.000	0.000
165	A	250	ASP	-1	-0.786	-0.864	73.237	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	251	TRP	0	0.045	-0.013	69.978	0.000	0.000	0.000	0.000	0.000	0.000
167	A	252	VAL	0	0.010	0.026	76.661	0.000	0.000	0.000	0.000	0.000	0.000
168	A	253	GLN	0	-0.025	-0.020	79.065	0.000	0.000	0.000	0.000	0.000	0.000
169	A	254	GLU	-1	-0.896	-0.937	74.432	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	255	ASN	0	-0.047	-0.031	78.489	0.000	0.000	0.000	0.000	0.000	0.000
171	A	256	TYR	0	-0.063	-0.066	74.647	0.000	0.000	0.000	0.000	0.000	0.000
172	A	257	LEU	0	-0.019	-0.005	76.092	0.000	0.000	0.000	0.000	0.000	0.000
173	A	258	GLU	-1	-0.821	-0.892	80.148	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	259	TYR	0	-0.032	-0.049	81.388	0.000	0.000	0.000	0.000	0.000	0.000
175	A	260	ARG	1	0.782	0.868	83.653	0.021	0.021	0.000	0.000	0.000	0.000
176	A	261	GLN	0	0.056	0.041	86.526	0.000	0.000	0.000	0.000	0.000	0.000
177	A	262	VAL	0	0.008	0.018	87.630	0.001	0.001	0.000	0.000	0.000	0.000
178	A	263	PRO	0	-0.063	-0.016	89.909	0.000	0.000	0.000	0.000	0.000	0.000
179	A	264	GLY	0	0.027	-0.001	91.967	0.001	0.001	0.000	0.000	0.000	0.000
180	A	265	SER	0	-0.033	-0.030	92.455	0.000	0.000	0.000	0.000	0.000	0.000
181	A	266	ASN	0	-0.073	-0.050	93.928	0.001	0.001	0.000	0.000	0.000	0.000
182	A	267	PRO	0	-0.045	-0.001	91.955	0.000	0.000	0.000	0.000	0.000	0.000
183	A	268	ALA	0	0.015	-0.006	87.404	0.000	0.000	0.000	0.000	0.000	0.000
184	A	269	ARG	1	0.866	0.935	84.859	0.020	0.020	0.000	0.000	0.000	0.000
185	A	270	TYR	0	-0.013	0.000	83.594	0.000	0.000	0.000	0.000	0.000	0.000
186	A	271	GLU	-1	-0.761	-0.872	82.574	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	272	PHE	0	-0.024	-0.006	78.203	0.000	0.000	0.000	0.000	0.000	0.000
188	A	273	LEU	0	0.044	0.013	81.493	0.000	0.000	0.000	0.000	0.000	0.000
189	A	274	TRP	0	-0.030	-0.031	76.520	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	275	GLY	0	0.027	0.027	80.696	0.001	0.001	0.000	0.000	0.000	0.000
191	A	276	PRO	0	0.004	-0.019	81.919	0.000	0.000	0.000	0.000	0.000	0.000
192	A	277	ARG	1	0.784	0.865	75.457	0.032	0.032	0.000	0.000	0.000	0.000
193	A	278	ALA	0	0.011	0.006	77.664	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	279	LEU	0	-0.020	-0.013	78.647	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	280	ALA	0	-0.023	0.014	81.002	0.000	0.000	0.000	0.000	0.000	0.000
196	A	281	GLU	-1	-0.718	-0.788	75.313	-0.034	-0.034	0.000	0.000	0.000	0.000
197	A	282	THR	0	-0.050	-0.037	74.067	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	283	SER	0	0.056	0.018	76.644	0.001	0.001	0.000	0.000	0.000	0.000
199	A	284	TYR	0	0.064	0.017	76.801	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	285	VAL	0	-0.008	0.000	76.700	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	286	LYS	1	0.855	0.936	73.888	0.033	0.033	0.000	0.000	0.000	0.000
202	A	287	VAL	0	0.009	0.010	72.150	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	288	LEU	0	0.052	0.030	71.784	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	289	GLU	-1	-0.853	-0.901	71.020	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	290	HIS	0	-0.028	-0.019	65.374	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	291	VAL	0	0.060	0.031	67.366	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	292	VAL	0	0.004	0.009	67.510	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	293	ARG	1	0.811	0.881	64.999	0.037	0.037	0.000	0.000	0.000	0.000
209	A	294	VAL	0	-0.006	-0.008	62.428	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	295	ASN	0	-0.023	-0.001	62.521	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	296	ALA	0	0.006	0.005	63.339	0.000	0.000	0.000	0.000	0.000	0.000
212	A	297	ARG	1	0.753	0.864	57.442	0.045	0.045	0.000	0.000	0.000	0.000
213	A	298	VAL	0	0.025	0.001	55.280	0.000	0.000	0.000	0.000	0.000	0.000
214	A	299	ARG	1	0.854	0.926	55.233	0.041	0.041	0.000	0.000	0.000	0.000
215	A	300	ILE	0	-0.002	0.013	49.446	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	301	ALA	0	0.047	0.027	48.331	0.001	0.001	0.000	0.000	0.000	0.000
217	A	302	TYR	0	-0.005	-0.031	44.493	0.000	0.000	0.000	0.000	0.000	0.000
218	A	303	PRO	0	-0.033	0.003	41.701	0.002	0.002	0.000	0.000	0.000	0.000
219	A	304	SER	0	0.049	-0.019	39.156	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	305	LEU	0	-0.004	-0.019	32.256	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	306	ARG	1	0.885	0.929	32.798	0.113	0.113	0.000	0.000	0.000	0.000
222	A	307	GLU	-1	-0.806	-0.868	36.697	-0.080	-0.080	0.000	0.000	0.000	0.000
223	A	308	ALA	0	0.046	0.020	37.708	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	309	ALA	0	-0.035	-0.005	33.789	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	310	LEU	0	-0.046	-0.027	35.588	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	311	LEU	0	-0.045	-0.005	38.382	0.004	0.004	0.000	0.000	0.000	0.000
227	A	312	GLU	-1	-0.864	-0.910	34.955	-0.146	-0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-14:SER)