FMO DATABASE

FMODB ID: 14Q1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2606914.65637
FMO2-HF: Nuclear repulsion	2516724.906348
FMO2-HF: Total energy	-90189.750022
FMO2-MP2: Total energy	-90453.754059

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.
-1.234	0.335	-0.017	-0.741	-0.811	0

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 : -0.022 / q_NPA : -0.028

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].
3	A	-12	VAL	0	0.015	0.007	3.893	-1.461	0.108	-0.017	-0.741	-0.811
4	A	-11	ASP	-1	-0.933	-0.957	6.725	0.386	0.386	0.000	0.000	0.000
5	A	-10	LEU	0	-0.052	-0.026	7.305	-0.183	-0.183	0.000	0.000	0.000
6	A	-9	GLY	0	0.054	0.030	11.181	0.095	0.095	0.000	0.000	0.000
7	A	-8	THR	0	-0.020	-0.019	15.000	-0.039	-0.039	0.000	0.000	0.000
8	A	-7	GLU	-1	-0.878	-0.930	17.686	-0.053	-0.053	0.000	0.000	0.000
9	A	-6	ASN	0	-0.075	-0.049	18.932	-0.014	-0.014	0.000	0.000	0.000
10	A	-5	LEU	0	-0.021	-0.008	16.507	-0.012	-0.012	0.000	0.000	0.000
11	A	-4	TYR	0	-0.023	0.012	19.367	-0.025	-0.025	0.000	0.000	0.000
12	A	-3	PHE	0	-0.041	-0.027	23.186	0.019	0.019	0.000	0.000	0.000
13	A	-2	GLN	0	0.002	0.001	23.375	0.001	0.001	0.000	0.000	0.000
14	A	-1	SER	0	0.034	-0.013	25.566	0.006	0.006	0.000	0.000	0.000
15	A	0	MET	0	-0.027	-0.005	28.489	0.005	0.005	0.000	0.000	0.000
16	A	101	ASP	-1	-0.822	-0.908	30.704	-0.096	-0.096	0.000	0.000	0.000
17	A	102	ALA	0	0.014	-0.001	30.429	0.000	0.000	0.000	0.000	0.000
18	A	103	GLU	-1	-0.881	-0.945	32.574	-0.100	-0.100	0.000	0.000	0.000
19	A	104	SER	0	-0.044	-0.036	35.672	0.000	0.000	0.000	0.000	0.000
20	A	105	LEU	0	0.068	0.037	32.967	0.002	0.002	0.000	0.000	0.000
21	A	106	PHE	0	-0.026	0.001	35.800	-0.003	-0.003	0.000	0.000	0.000
22	A	107	ARG	1	0.990	0.980	37.339	0.072	0.072	0.000	0.000	0.000
23	A	108	GLU	-1	-0.926	-0.958	39.806	-0.077	-0.077	0.000	0.000	0.000
24	A	109	ALA	0	-0.021	-0.004	37.639	0.001	0.001	0.000	0.000	0.000
25	A	110	LEU	0	-0.042	-0.034	39.737	0.002	0.002	0.000	0.000	0.000
26	A	111	SER	0	-0.006	0.003	42.127	0.004	0.004	0.000	0.000	0.000
27	A	112	ASN	0	0.024	0.002	41.178	0.007	0.007	0.000	0.000	0.000
28	A	113	LYS	1	0.828	0.924	39.767	0.107	0.107	0.000	0.000	0.000
29	A	114	VAL	0	-0.033	-0.012	44.156	0.001	0.001	0.000	0.000	0.000
30	A	115	ASP	-1	-0.894	-0.935	47.471	-0.065	-0.065	0.000	0.000	0.000
31	A	116	GLU	-1	-0.877	-0.941	43.320	-0.095	-0.095	0.000	0.000	0.000
32	A	117	LEU	0	-0.037	-0.021	47.148	0.001	0.001	0.000	0.000	0.000
33	A	118	ALA	0	0.042	0.021	48.610	0.002	0.002	0.000	0.000	0.000
34	A	119	HIS	0	0.003	-0.010	50.594	0.004	0.004	0.000	0.000	0.000
35	A	120	PHE	0	-0.102	-0.053	49.174	0.001	0.001	0.000	0.000	0.000
36	A	121	LEU	0	-0.006	-0.009	51.293	0.001	0.001	0.000	0.000	0.000
37	A	122	LEU	0	0.050	0.026	54.002	0.002	0.002	0.000	0.000	0.000
38	A	123	ARG	1	0.907	0.958	49.416	0.074	0.074	0.000	0.000	0.000
39	A	124	LYS	1	0.825	0.908	52.388	0.072	0.072	0.000	0.000	0.000
40	A	125	TYR	0	-0.099	-0.088	56.286	0.001	0.001	0.000	0.000	0.000
41	A	126	ARG	1	0.843	0.918	55.936	0.057	0.057	0.000	0.000	0.000
42	A	127	ALA	0	-0.051	-0.003	57.891	0.001	0.001	0.000	0.000	0.000
43	A	128	LYS	1	0.916	0.958	59.889	0.046	0.046	0.000	0.000	0.000
44	A	129	GLU	-1	-0.911	-0.943	55.564	-0.066	-0.066	0.000	0.000	0.000
45	A	130	LEU	0	-0.010	-0.007	57.391	0.000	0.000	0.000	0.000	0.000
46	A	131	VAL	0	0.019	0.008	51.741	-0.002	-0.002	0.000	0.000	0.000
47	A	132	THR	0	0.034	0.023	49.784	0.000	0.000	0.000	0.000	0.000
48	A	133	LYS	1	1.048	1.009	45.776	0.089	0.089	0.000	0.000	0.000
49	A	134	ALA	0	-0.015	-0.003	45.727	-0.004	-0.004	0.000	0.000	0.000
50	A	135	GLU	-1	-0.766	-0.895	45.328	-0.082	-0.082	0.000	0.000	0.000
51	A	136	MET	0	-0.014	0.024	46.209	-0.002	-0.002	0.000	0.000	0.000
52	A	137	LEU	0	-0.075	-0.045	42.054	-0.004	-0.004	0.000	0.000	0.000
53	A	138	GLU	-1	-0.964	-0.991	40.660	-0.130	-0.130	0.000	0.000	0.000
54	A	139	ARG	1	0.880	0.953	41.656	0.083	0.083	0.000	0.000	0.000
55	A	140	VAL	0	0.043	0.030	43.684	0.001	0.001	0.000	0.000	0.000
56	A	141	ILE	0	-0.011	-0.009	40.916	-0.002	-0.002	0.000	0.000	0.000
57	A	142	LYS	1	0.971	0.993	35.322	0.148	0.148	0.000	0.000	0.000
58	A	143	ASN	0	-0.008	-0.028	34.507	-0.011	-0.011	0.000	0.000	0.000
59	A	144	TYR	0	0.066	0.034	35.530	-0.003	-0.003	0.000	0.000	0.000
60	A	145	LYS	1	0.948	0.982	37.270	0.143	0.143	0.000	0.000	0.000
61	A	146	ARG	1	0.793	0.885	34.304	0.147	0.147	0.000	0.000	0.000
62	A	147	CYS	0	-0.001	0.000	39.403	0.004	0.004	0.000	0.000	0.000
63	A	148	PHE	0	0.033	0.008	42.141	0.005	0.005	0.000	0.000	0.000
64	A	149	PRO	0	0.010	-0.004	44.637	0.004	0.004	0.000	0.000	0.000
65	A	150	VAL	0	0.037	0.022	45.083	0.004	0.004	0.000	0.000	0.000
66	A	151	ILE	0	-0.017	-0.017	42.050	0.003	0.003	0.000	0.000	0.000
67	A	152	PHE	0	0.023	0.004	46.692	0.003	0.003	0.000	0.000	0.000
68	A	153	GLY	0	0.035	0.027	49.543	0.003	0.003	0.000	0.000	0.000
69	A	154	LYS	1	0.925	0.967	48.040	0.068	0.068	0.000	0.000	0.000
70	A	155	ALA	0	0.014	0.020	50.117	0.003	0.003	0.000	0.000	0.000
71	A	156	SER	0	-0.015	-0.021	52.007	0.003	0.003	0.000	0.000	0.000
72	A	157	GLU	-1	-0.922	-0.963	54.714	-0.052	-0.052	0.000	0.000	0.000
73	A	158	SER	0	0.029	0.001	54.107	0.003	0.003	0.000	0.000	0.000
74	A	159	LEU	0	-0.025	-0.009	54.963	0.002	0.002	0.000	0.000	0.000
75	A	160	LYS	1	0.919	0.979	57.851	0.049	0.049	0.000	0.000	0.000
76	A	161	MET	0	-0.072	-0.047	59.551	0.001	0.001	0.000	0.000	0.000
77	A	162	ILE	0	0.036	0.035	56.624	0.002	0.002	0.000	0.000	0.000
78	A	163	PHE	0	-0.001	-0.018	56.288	0.001	0.001	0.000	0.000	0.000
79	A	164	GLY	0	0.072	0.043	61.500	0.001	0.001	0.000	0.000	0.000
80	A	165	ILE	0	-0.078	-0.040	59.851	0.000	0.000	0.000	0.000	0.000
81	A	166	ASP	-1	-0.906	-0.973	60.564	-0.050	-0.050	0.000	0.000	0.000
82	A	167	VAL	0	-0.033	-0.024	55.202	-0.001	-0.001	0.000	0.000	0.000
83	A	168	LYS	1	0.955	0.983	58.622	0.047	0.047	0.000	0.000	0.000
84	A	169	GLU	-1	-0.906	-0.954	56.032	-0.065	-0.065	0.000	0.000	0.000
85	A	170	VAL	0	-0.069	-0.035	58.357	0.002	0.002	0.000	0.000	0.000
86	A	171	ASP	-1	-0.883	-0.933	58.853	-0.057	-0.057	0.000	0.000	0.000
87	A	172	PRO	0	-0.014	-0.036	59.834	0.000	0.000	0.000	0.000	0.000
88	A	173	THR	0	-0.016	0.020	55.146	-0.001	-0.001	0.000	0.000	0.000
89	A	174	SER	0	0.041	0.036	54.738	-0.001	-0.001	0.000	0.000	0.000
90	A	175	ASN	0	-0.092	-0.078	50.685	-0.002	-0.002	0.000	0.000	0.000
91	A	176	THR	0	-0.023	-0.005	52.618	-0.003	-0.003	0.000	0.000	0.000
92	A	177	TYR	0	0.026	0.004	52.162	0.000	0.000	0.000	0.000	0.000
93	A	178	THR	0	-0.023	-0.016	57.045	0.000	0.000	0.000	0.000	0.000
94	A	179	LEU	0	0.001	0.001	56.333	0.000	0.000	0.000	0.000	0.000
95	A	180	VAL	0	-0.007	-0.003	60.494	0.001	0.001	0.000	0.000	0.000
96	A	181	THR	0	0.031	-0.011	63.713	-0.001	-0.001	0.000	0.000	0.000
97	A	182	CYS	0	-0.039	-0.017	64.012	0.000	0.000	0.000	0.000	0.000
98	A	183	LEU	0	-0.045	-0.036	66.680	0.001	0.001	0.000	0.000	0.000
99	A	184	GLY	0	-0.012	0.013	69.281	0.001	0.001	0.000	0.000	0.000
100	A	185	LEU	0	0.002	0.013	70.225	0.001	0.001	0.000	0.000	0.000
101	A	186	SER	0	-0.048	0.000	70.339	-0.001	-0.001	0.000	0.000	0.000
102	A	187	TYR	0	0.053	0.041	69.582	-0.001	-0.001	0.000	0.000	0.000
103	A	188	ASP	-1	-0.731	-0.823	65.593	-0.043	-0.043	0.000	0.000	0.000
104	A	189	GLY	0	0.013	0.013	66.445	-0.001	-0.001	0.000	0.000	0.000
105	A	190	LEU	0	-0.126	-0.064	62.551	0.000	0.000	0.000	0.000	0.000
106	A	191	LEU	0	0.031	0.001	66.330	0.000	0.000	0.000	0.000	0.000
107	A	192	GLY	0	-0.025	0.006	68.405	0.000	0.000	0.000	0.000	0.000
108	A	193	ASN	0	-0.013	-0.018	62.715	-0.001	-0.001	0.000	0.000	0.000
109	A	194	ASN	0	-0.010	-0.018	63.385	-0.002	-0.002	0.000	0.000	0.000
110	A	195	GLN	0	0.024	0.027	62.784	0.000	0.000	0.000	0.000	0.000
111	A	196	ILE	0	-0.004	-0.014	56.126	-0.002	-0.002	0.000	0.000	0.000
112	A	197	PHE	0	0.060	0.025	55.705	-0.002	-0.002	0.000	0.000	0.000
113	A	198	PRO	0	0.007	0.020	60.496	0.002	0.002	0.000	0.000	0.000
114	A	199	LYS	1	0.927	0.965	63.235	0.038	0.038	0.000	0.000	0.000
115	A	200	THR	0	0.012	-0.003	65.656	0.001	0.001	0.000	0.000	0.000
116	A	201	GLY	0	-0.016	0.001	64.288	0.001	0.001	0.000	0.000	0.000
117	A	202	LEU	0	0.036	0.026	65.330	0.001	0.001	0.000	0.000	0.000
118	A	203	LEU	0	0.011	0.017	67.272	0.001	0.001	0.000	0.000	0.000
119	A	204	ILE	0	-0.033	-0.032	67.102	0.001	0.001	0.000	0.000	0.000
120	A	205	ILE	0	-0.008	0.003	64.870	0.001	0.001	0.000	0.000	0.000
121	A	206	VAL	0	0.031	0.026	69.437	0.001	0.001	0.000	0.000	0.000
122	A	207	LEU	0	-0.033	-0.017	72.629	0.001	0.001	0.000	0.000	0.000
123	A	208	GLY	0	-0.001	-0.020	72.320	0.001	0.001	0.000	0.000	0.000
124	A	209	THR	0	0.026	0.006	71.965	0.001	0.001	0.000	0.000	0.000
125	A	210	ILE	0	-0.033	-0.010	74.301	0.001	0.001	0.000	0.000	0.000
126	A	211	ALA	0	-0.051	-0.033	76.022	0.001	0.001	0.000	0.000	0.000
127	A	212	MET	0	-0.092	-0.061	71.932	0.000	0.000	0.000	0.000	0.000
128	A	213	GLU	-1	-0.910	-0.930	77.286	-0.024	-0.024	0.000	0.000	0.000
129	A	214	GLY	0	-0.046	0.005	79.952	0.001	0.001	0.000	0.000	0.000
130	A	215	ASP	-1	-0.918	-0.957	82.035	-0.023	-0.023	0.000	0.000	0.000
131	A	216	SER	0	-0.140	-0.104	82.833	0.000	0.000	0.000	0.000	0.000
132	A	217	ALA	0	0.103	0.061	78.814	0.000	0.000	0.000	0.000	0.000
133	A	218	SER	0	-0.070	-0.043	80.760	0.000	0.000	0.000	0.000	0.000
134	A	219	GLU	-1	-0.727	-0.854	78.544	-0.024	-0.024	0.000	0.000	0.000
135	A	220	GLU	-1	-0.923	-0.973	77.437	-0.022	-0.022	0.000	0.000	0.000
136	A	221	GLU	-1	-0.741	-0.872	76.197	-0.024	-0.024	0.000	0.000	0.000
137	A	222	ILE	0	-0.049	-0.017	73.982	-0.001	-0.001	0.000	0.000	0.000
138	A	223	TRP	0	-0.059	-0.049	71.442	-0.002	-0.002	0.000	0.000	0.000
139	A	224	GLU	-1	-0.952	-0.963	71.424	-0.025	-0.025	0.000	0.000	0.000
140	A	225	GLU	-1	-0.933	-0.959	68.196	-0.033	-0.033	0.000	0.000	0.000
141	A	226	LEU	0	-0.030	-0.028	68.323	-0.002	-0.002	0.000	0.000	0.000
142	A	227	GLY	0	0.019	0.011	66.947	-0.001	-0.001	0.000	0.000	0.000
143	A	228	VAL	0	-0.063	-0.018	64.976	-0.001	-0.001	0.000	0.000	0.000
144	A	229	MET	0	-0.062	-0.017	62.902	-0.001	-0.001	0.000	0.000	0.000
145	A	230	GLY	0	-0.056	-0.033	62.519	-0.001	-0.001	0.000	0.000	0.000
146	A	231	VAL	0	-0.053	-0.035	63.591	-0.001	-0.001	0.000	0.000	0.000
147	A	232	TYR	0	-0.011	-0.013	64.038	0.001	0.001	0.000	0.000	0.000
148	A	233	ASP	-1	-0.823	-0.916	68.908	-0.026	-0.026	0.000	0.000	0.000
149	A	234	GLY	0	0.021	0.020	71.824	0.001	0.001	0.000	0.000	0.000
150	A	235	ARG	1	0.847	0.918	63.816	0.031	0.031	0.000	0.000	0.000
151	A	236	GLU	-1	-0.968	-0.991	65.087	-0.036	-0.036	0.000	0.000	0.000
152	A	237	HIS	0	0.034	0.027	60.601	-0.001	-0.001	0.000	0.000	0.000
153	A	238	THR	0	-0.015	-0.016	57.924	0.000	0.000	0.000	0.000	0.000
154	A	239	VAL	0	-0.027	-0.009	58.294	-0.001	-0.001	0.000	0.000	0.000
155	A	240	TYR	0	0.022	0.004	60.963	0.000	0.000	0.000	0.000	0.000
156	A	241	GLY	0	0.014	0.014	64.392	0.001	0.001	0.000	0.000	0.000
157	A	242	GLU	-1	-0.802	-0.927	66.232	-0.029	-0.029	0.000	0.000	0.000
158	A	243	PRO	0	0.007	0.019	68.300	0.000	0.000	0.000	0.000	0.000
159	A	244	ARG	1	0.858	0.936	70.720	0.025	0.025	0.000	0.000	0.000
160	A	245	LYS	1	0.871	0.918	72.426	0.032	0.032	0.000	0.000	0.000
161	A	246	LEU	0	-0.035	-0.008	68.843	0.000	0.000	0.000	0.000	0.000
162	A	247	LEU	0	0.012	-0.011	72.991	0.000	0.000	0.000	0.000	0.000
163	A	248	THR	0	-0.013	-0.008	75.285	0.001	0.001	0.000	0.000	0.000
164	A	249	GLN	0	-0.021	-0.002	77.031	0.001	0.001	0.000	0.000	0.000
165	A	250	ASP	-1	-0.879	-0.924	72.681	-0.032	-0.032	0.000	0.000	0.000
166	A	251	TRP	0	0.043	-0.005	69.866	0.000	0.000	0.000	0.000	0.000
167	A	252	VAL	0	-0.007	0.019	76.468	0.000	0.000	0.000	0.000	0.000
168	A	253	GLN	0	-0.037	-0.023	79.001	0.001	0.001	0.000	0.000	0.000
169	A	254	GLU	-1	-0.932	-0.938	74.703	-0.033	-0.033	0.000	0.000	0.000
170	A	255	ASN	0	-0.027	-0.016	78.579	0.000	0.000	0.000	0.000	0.000
171	A	256	TYR	0	-0.107	-0.117	74.344	0.000	0.000	0.000	0.000	0.000
172	A	257	LEU	0	-0.019	-0.008	75.806	0.000	0.000	0.000	0.000	0.000
173	A	258	GLU	-1	-0.944	-0.966	79.790	-0.023	-0.023	0.000	0.000	0.000
174	A	259	TYR	0	-0.032	-0.039	81.074	0.000	0.000	0.000	0.000	0.000
175	A	260	ARG	1	0.939	0.972	83.207	0.022	0.022	0.000	0.000	0.000
176	A	261	GLN	0	0.031	0.014	86.478	0.000	0.000	0.000	0.000	0.000
177	A	262	VAL	0	0.030	0.038	87.347	0.001	0.001	0.000	0.000	0.000
178	A	263	PRO	0	-0.093	-0.043	89.683	0.000	0.000	0.000	0.000	0.000
179	A	264	GLY	0	0.044	0.013	91.615	0.001	0.001	0.000	0.000	0.000
180	A	265	SER	0	-0.040	-0.024	92.204	0.000	0.000	0.000	0.000	0.000
181	A	266	ASN	0	-0.061	-0.045	93.668	0.001	0.001	0.000	0.000	0.000
182	A	267	PRO	0	-0.052	-0.007	91.477	0.000	0.000	0.000	0.000	0.000
183	A	268	ALA	0	0.027	-0.002	86.841	0.000	0.000	0.000	0.000	0.000
184	A	269	ARG	1	0.899	0.952	84.440	0.021	0.021	0.000	0.000	0.000
185	A	270	TYR	0	-0.013	0.010	83.264	0.000	0.000	0.000	0.000	0.000
186	A	271	GLU	-1	-0.817	-0.896	82.370	-0.021	-0.021	0.000	0.000	0.000
187	A	272	PHE	0	0.005	0.001	78.212	0.000	0.000	0.000	0.000	0.000
188	A	273	LEU	0	0.034	0.008	81.386	0.000	0.000	0.000	0.000	0.000
189	A	274	TRP	0	-0.033	-0.019	76.223	-0.001	-0.001	0.000	0.000	0.000
190	A	275	GLY	0	0.063	0.047	80.401	0.001	0.001	0.000	0.000	0.000
191	A	276	PRO	0	0.024	-0.015	81.698	-0.001	-0.001	0.000	0.000	0.000
192	A	277	ARG	1	0.785	0.880	75.138	0.032	0.032	0.000	0.000	0.000
193	A	278	ALA	0	0.022	0.018	77.519	-0.001	-0.001	0.000	0.000	0.000
194	A	279	LEU	0	-0.027	-0.014	78.508	0.000	0.000	0.000	0.000	0.000
195	A	280	ALA	0	-0.059	-0.014	80.799	0.000	0.000	0.000	0.000	0.000
196	A	281	GLU	-1	-0.741	-0.822	75.044	-0.034	-0.034	0.000	0.000	0.000
197	A	282	THR	0	-0.028	-0.013	73.794	-0.001	-0.001	0.000	0.000	0.000
198	A	283	SER	0	0.033	0.004	76.408	0.001	0.001	0.000	0.000	0.000
199	A	284	TYR	0	0.065	0.016	76.488	-0.001	-0.001	0.000	0.000	0.000
200	A	285	VAL	0	-0.003	-0.003	76.442	-0.001	-0.001	0.000	0.000	0.000
201	A	286	LYS	1	0.924	0.967	73.686	0.032	0.032	0.000	0.000	0.000
202	A	287	VAL	0	0.036	0.032	71.915	-0.001	-0.001	0.000	0.000	0.000
203	A	288	LEU	0	0.039	0.018	71.494	-0.001	-0.001	0.000	0.000	0.000
204	A	289	GLU	-1	-0.938	-0.972	70.756	-0.036	-0.036	0.000	0.000	0.000
205	A	290	HIS	0	-0.040	-0.014	65.275	-0.002	-0.002	0.000	0.000	0.000
206	A	291	VAL	0	0.056	0.026	67.174	-0.001	-0.001	0.000	0.000	0.000
207	A	292	VAL	0	-0.031	-0.006	67.097	-0.001	-0.001	0.000	0.000	0.000
208	A	293	ARG	1	0.935	0.952	64.383	0.039	0.039	0.000	0.000	0.000
209	A	294	VAL	0	-0.011	-0.006	61.957	-0.002	-0.002	0.000	0.000	0.000
210	A	295	ASN	0	0.005	0.006	62.257	-0.002	-0.002	0.000	0.000	0.000
211	A	296	ALA	0	-0.021	0.003	63.256	0.000	0.000	0.000	0.000	0.000
212	A	297	ARG	1	0.813	0.919	57.573	0.047	0.047	0.000	0.000	0.000
213	A	298	VAL	0	0.017	-0.011	54.868	0.001	0.001	0.000	0.000	0.000
214	A	299	ARG	1	0.916	0.969	54.376	0.044	0.044	0.000	0.000	0.000
215	A	300	ILE	0	0.018	0.021	48.957	-0.001	-0.001	0.000	0.000	0.000
216	A	301	ALA	0	-0.011	-0.009	47.863	0.001	0.001	0.000	0.000	0.000
217	A	302	TYR	0	-0.022	-0.033	43.766	-0.002	-0.002	0.000	0.000	0.000
218	A	303	PRO	0	0.001	0.017	41.117	0.002	0.002	0.000	0.000	0.000
219	A	304	SER	0	0.043	0.018	39.057	-0.004	-0.004	0.000	0.000	0.000
220	A	305	LEU	0	0.044	0.008	32.589	-0.003	-0.003	0.000	0.000	0.000
221	A	306	ARG	1	0.906	0.964	33.345	0.116	0.116	0.000	0.000	0.000
222	A	307	GLU	-1	-0.830	-0.935	36.478	-0.085	-0.085	0.000	0.000	0.000
223	A	308	ALA	0	0.028	0.017	37.392	0.000	0.000	0.000	0.000	0.000
224	A	309	ALA	0	-0.020	-0.006	33.556	-0.005	-0.005	0.000	0.000	0.000
225	A	310	LEU	0	-0.080	-0.029	35.436	-0.006	-0.006	0.000	0.000	0.000
226	A	311	LEU	0	0.003	0.008	37.863	0.006	0.006	0.000	0.000	0.000
227	A	312	GLU	-1	-0.887	-0.914	34.685	-0.148	-0.148	0.000	0.000	0.000

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