FMO DATABASE

FMODB ID: GNM31

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	OptHSide
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	-2608715.386424
FMO2-HF: Nuclear repulsion	2518524.378662
FMO2-HF: Total energy	-90191.007762
FMO2-MP2: Total energy	-90455.025028

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.
-1.071	0.485	-0.017	-0.729	-0.81	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 : -0.021 / 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	0.013	0.003	3.893	-1.266	0.290	-0.017	-0.729	-0.810
4	A	-11	ASP	-1	-0.934	-0.961	6.725	0.355	0.355	0.000	0.000	0.000
5	A	-10	LEU	0	-0.054	-0.022	7.353	-0.156	-0.156	0.000	0.000	0.000
6	A	-9	GLY	0	0.057	0.033	11.189	0.094	0.094	0.000	0.000	0.000
7	A	-8	THR	0	-0.024	-0.025	15.006	-0.036	-0.036	0.000	0.000	0.000
8	A	-7	GLU	-1	-0.870	-0.919	17.689	-0.056	-0.056	0.000	0.000	0.000
9	A	-6	ASN	0	-0.078	-0.051	18.692	-0.014	-0.014	0.000	0.000	0.000
10	A	-5	LEU	0	-0.036	-0.015	16.483	-0.013	-0.013	0.000	0.000	0.000
11	A	-4	TYR	0	-0.006	0.018	19.398	-0.023	-0.023	0.000	0.000	0.000
12	A	-3	PHE	0	-0.046	-0.031	23.177	0.018	0.018	0.000	0.000	0.000
13	A	-2	GLN	0	-0.002	-0.003	23.187	0.001	0.001	0.000	0.000	0.000
14	A	-1	SER	0	0.034	-0.008	25.548	0.006	0.006	0.000	0.000	0.000
15	A	0	MET	0	-0.021	-0.006	28.476	0.003	0.003	0.000	0.000	0.000
16	A	101	ASP	-1	-0.802	-0.867	30.693	-0.096	-0.096	0.000	0.000	0.000
17	A	102	ALA	0	0.016	-0.002	30.417	0.000	0.000	0.000	0.000	0.000
18	A	103	GLU	-1	-0.845	-0.920	32.564	-0.102	-0.102	0.000	0.000	0.000
19	A	104	SER	0	-0.047	-0.067	35.666	0.001	0.001	0.000	0.000	0.000
20	A	105	LEU	0	0.050	0.030	32.869	0.002	0.002	0.000	0.000	0.000
21	A	106	PHE	0	-0.017	0.002	35.653	-0.002	-0.002	0.000	0.000	0.000
22	A	107	ARG	1	0.993	0.987	37.325	0.070	0.070	0.000	0.000	0.000
23	A	108	GLU	-1	-0.930	-0.964	39.832	-0.076	-0.076	0.000	0.000	0.000
24	A	109	ALA	0	-0.026	-0.003	37.581	0.002	0.002	0.000	0.000	0.000
25	A	110	LEU	0	-0.012	-0.025	39.716	0.002	0.002	0.000	0.000	0.000
26	A	111	SER	0	-0.013	-0.006	42.109	0.004	0.004	0.000	0.000	0.000
27	A	112	ASN	0	0.028	0.009	41.272	0.006	0.006	0.000	0.000	0.000
28	A	113	LYS	1	0.781	0.879	40.189	0.104	0.104	0.000	0.000	0.000
29	A	114	VAL	0	-0.038	-0.014	44.132	0.001	0.001	0.000	0.000	0.000
30	A	115	ASP	-1	-0.859	-0.923	47.438	-0.064	-0.064	0.000	0.000	0.000
31	A	116	GLU	-1	-0.814	-0.893	43.220	-0.094	-0.094	0.000	0.000	0.000
32	A	117	LEU	0	-0.024	-0.022	47.050	0.001	0.001	0.000	0.000	0.000
33	A	118	ALA	0	0.036	0.019	48.584	0.002	0.002	0.000	0.000	0.000
34	A	119	HIS	0	0.018	0.004	50.487	0.004	0.004	0.000	0.000	0.000
35	A	120	PHE	0	-0.103	-0.055	49.120	0.001	0.001	0.000	0.000	0.000
36	A	121	LEU	0	0.013	0.003	51.262	0.001	0.001	0.000	0.000	0.000
37	A	122	LEU	0	0.043	0.022	53.974	0.002	0.002	0.000	0.000	0.000
38	A	123	ARG	1	0.856	0.934	48.762	0.073	0.073	0.000	0.000	0.000
39	A	124	LYS	1	0.821	0.889	52.539	0.071	0.071	0.000	0.000	0.000
40	A	125	TYR	0	-0.095	-0.066	56.254	0.001	0.001	0.000	0.000	0.000
41	A	126	ARG	1	0.877	0.935	55.797	0.056	0.056	0.000	0.000	0.000
42	A	127	ALA	0	-0.041	-0.010	57.882	0.002	0.002	0.000	0.000	0.000
43	A	128	LYS	1	0.888	0.953	59.854	0.047	0.047	0.000	0.000	0.000
44	A	129	GLU	-1	-0.885	-0.917	55.268	-0.065	-0.065	0.000	0.000	0.000
45	A	130	LEU	0	-0.017	-0.012	57.405	0.000	0.000	0.000	0.000	0.000
46	A	131	VAL	0	0.021	0.010	51.707	-0.002	-0.002	0.000	0.000	0.000
47	A	132	THR	0	0.027	0.020	49.875	-0.001	-0.001	0.000	0.000	0.000
48	A	133	LYS	1	1.026	1.007	46.073	0.085	0.085	0.000	0.000	0.000
49	A	134	ALA	0	-0.004	0.004	45.704	-0.003	-0.003	0.000	0.000	0.000
50	A	135	GLU	-1	-0.749	-0.876	45.302	-0.080	-0.080	0.000	0.000	0.000
51	A	136	MET	0	-0.016	0.019	46.181	-0.002	-0.002	0.000	0.000	0.000
52	A	137	LEU	0	-0.059	-0.037	42.065	-0.004	-0.004	0.000	0.000	0.000
53	A	138	GLU	-1	-0.818	-0.896	40.166	-0.130	-0.130	0.000	0.000	0.000
54	A	139	ARG	1	0.840	0.921	41.624	0.080	0.080	0.000	0.000	0.000
55	A	140	VAL	0	0.029	0.022	43.656	0.001	0.001	0.000	0.000	0.000
56	A	141	ILE	0	-0.016	0.000	40.885	-0.002	-0.002	0.000	0.000	0.000
57	A	142	LYS	1	0.835	0.911	35.973	0.131	0.131	0.000	0.000	0.000
58	A	143	ASN	0	0.021	-0.006	34.488	-0.007	-0.007	0.000	0.000	0.000
59	A	144	TYR	0	0.054	0.027	35.205	-0.003	-0.003	0.000	0.000	0.000
60	A	145	LYS	1	0.917	0.955	37.079	0.142	0.142	0.000	0.000	0.000
61	A	146	ARG	1	0.800	0.892	34.318	0.144	0.144	0.000	0.000	0.000
62	A	147	CYS	0	-0.023	-0.009	39.776	0.003	0.003	0.000	0.000	0.000
63	A	148	PHE	0	0.061	0.022	42.130	0.005	0.005	0.000	0.000	0.000
64	A	149	PRO	0	0.012	-0.002	44.651	0.004	0.004	0.000	0.000	0.000
65	A	150	VAL	0	0.020	0.017	45.070	0.004	0.004	0.000	0.000	0.000
66	A	151	ILE	0	-0.015	-0.014	42.007	0.003	0.003	0.000	0.000	0.000
67	A	152	PHE	0	0.034	0.008	46.676	0.003	0.003	0.000	0.000	0.000
68	A	153	GLY	0	0.034	0.032	49.526	0.003	0.003	0.000	0.000	0.000
69	A	154	LYS	1	0.910	0.956	48.086	0.067	0.067	0.000	0.000	0.000
70	A	155	ALA	0	0.012	0.022	50.075	0.003	0.003	0.000	0.000	0.000
71	A	156	SER	0	-0.012	-0.025	51.988	0.003	0.003	0.000	0.000	0.000
72	A	157	GLU	-1	-0.862	-0.903	54.718	-0.050	-0.050	0.000	0.000	0.000
73	A	158	SER	0	0.008	-0.013	53.664	0.002	0.002	0.000	0.000	0.000
74	A	159	LEU	0	-0.023	-0.010	54.846	0.002	0.002	0.000	0.000	0.000
75	A	160	LYS	1	0.811	0.899	57.829	0.049	0.049	0.000	0.000	0.000
76	A	161	MET	0	-0.053	-0.034	59.468	0.001	0.001	0.000	0.000	0.000
77	A	162	ILE	0	0.035	0.033	56.584	0.001	0.001	0.000	0.000	0.000
78	A	163	PHE	0	0.003	-0.012	56.266	0.001	0.001	0.000	0.000	0.000
79	A	164	GLY	0	0.072	0.047	61.475	0.001	0.001	0.000	0.000	0.000
80	A	165	ILE	0	-0.082	-0.042	59.993	0.000	0.000	0.000	0.000	0.000
81	A	166	ASP	-1	-0.801	-0.907	60.543	-0.049	-0.049	0.000	0.000	0.000
82	A	167	VAL	0	-0.036	-0.018	55.127	0.000	0.000	0.000	0.000	0.000
83	A	168	LYS	1	0.931	0.977	58.602	0.047	0.047	0.000	0.000	0.000
84	A	169	GLU	-1	-0.826	-0.908	55.298	-0.066	-0.066	0.000	0.000	0.000
85	A	170	VAL	0	-0.076	-0.049	58.524	0.002	0.002	0.000	0.000	0.000
86	A	171	ASP	-1	-0.864	-0.920	58.811	-0.056	-0.056	0.000	0.000	0.000
87	A	172	PRO	0	0.034	-0.013	59.820	0.000	0.000	0.000	0.000	0.000
88	A	173	THR	0	-0.040	0.023	55.141	-0.001	-0.001	0.000	0.000	0.000
89	A	174	SER	0	-0.028	-0.007	54.704	-0.001	-0.001	0.000	0.000	0.000
90	A	175	ASN	0	-0.055	-0.066	50.585	-0.005	-0.005	0.000	0.000	0.000
91	A	176	THR	0	-0.006	0.003	52.599	-0.003	-0.003	0.000	0.000	0.000
92	A	177	TYR	0	-0.023	-0.032	52.279	0.000	0.000	0.000	0.000	0.000
93	A	178	THR	0	-0.025	-0.020	57.024	0.000	0.000	0.000	0.000	0.000
94	A	179	LEU	0	0.002	0.005	56.152	0.000	0.000	0.000	0.000	0.000
95	A	180	VAL	0	-0.010	-0.007	60.469	0.001	0.001	0.000	0.000	0.000
96	A	181	THR	0	0.039	0.011	63.690	-0.001	-0.001	0.000	0.000	0.000
97	A	182	CYS	0	-0.042	-0.017	64.037	0.000	0.000	0.000	0.000	0.000
98	A	183	LEU	0	-0.041	-0.034	66.660	0.001	0.001	0.000	0.000	0.000
99	A	184	GLY	0	-0.019	0.008	69.259	0.001	0.001	0.000	0.000	0.000
100	A	185	LEU	0	-0.003	0.012	70.228	0.001	0.001	0.000	0.000	0.000
101	A	186	SER	0	-0.053	-0.035	70.313	-0.001	-0.001	0.000	0.000	0.000
102	A	187	TYR	0	0.028	0.038	69.715	-0.001	-0.001	0.000	0.000	0.000
103	A	188	ASP	-1	-0.747	-0.864	65.544	-0.043	-0.043	0.000	0.000	0.000
104	A	189	GLY	0	0.021	0.021	66.414	-0.001	-0.001	0.000	0.000	0.000
105	A	190	LEU	0	-0.110	-0.041	62.522	0.000	0.000	0.000	0.000	0.000
106	A	191	LEU	0	0.027	0.002	66.295	0.000	0.000	0.000	0.000	0.000
107	A	192	GLY	0	-0.014	0.009	68.330	0.000	0.000	0.000	0.000	0.000
108	A	193	ASN	0	-0.015	-0.022	62.540	-0.001	-0.001	0.000	0.000	0.000
109	A	194	ASN	0	-0.013	-0.013	63.260	-0.003	-0.003	0.000	0.000	0.000
110	A	195	GLN	0	0.014	0.016	62.825	0.000	0.000	0.000	0.000	0.000
111	A	196	ILE	0	-0.024	-0.014	56.125	-0.002	-0.002	0.000	0.000	0.000
112	A	197	PHE	0	0.058	0.016	55.660	-0.002	-0.002	0.000	0.000	0.000
113	A	198	PRO	0	-0.006	0.006	60.447	0.002	0.002	0.000	0.000	0.000
114	A	199	LYS	1	0.891	0.933	63.207	0.037	0.037	0.000	0.000	0.000
115	A	200	THR	0	0.023	0.000	65.725	0.001	0.001	0.000	0.000	0.000
116	A	201	GLY	0	-0.023	-0.003	64.264	0.001	0.001	0.000	0.000	0.000
117	A	202	LEU	0	0.032	0.023	65.307	0.001	0.001	0.000	0.000	0.000
118	A	203	LEU	0	0.002	0.015	67.248	0.001	0.001	0.000	0.000	0.000
119	A	204	ILE	0	-0.034	-0.028	67.203	0.001	0.001	0.000	0.000	0.000
120	A	205	ILE	0	-0.003	0.003	64.788	0.001	0.001	0.000	0.000	0.000
121	A	206	VAL	0	0.035	0.036	69.417	0.001	0.001	0.000	0.000	0.000
122	A	207	LEU	0	-0.028	-0.014	72.608	0.001	0.001	0.000	0.000	0.000
123	A	208	GLY	0	-0.001	-0.020	72.304	0.001	0.001	0.000	0.000	0.000
124	A	209	THR	0	0.018	-0.007	72.046	0.001	0.001	0.000	0.000	0.000
125	A	210	ILE	0	-0.031	-0.007	74.284	0.001	0.001	0.000	0.000	0.000
126	A	211	ALA	0	-0.055	-0.032	76.014	0.001	0.001	0.000	0.000	0.000
127	A	212	MET	0	-0.093	-0.055	71.849	0.000	0.000	0.000	0.000	0.000
128	A	213	GLU	-1	-0.903	-0.928	77.273	-0.024	-0.024	0.000	0.000	0.000
129	A	214	GLY	0	-0.042	0.005	79.939	0.001	0.001	0.000	0.000	0.000
130	A	215	ASP	-1	-0.926	-0.961	82.020	-0.023	-0.023	0.000	0.000	0.000
131	A	216	SER	0	-0.113	-0.079	82.788	0.000	0.000	0.000	0.000	0.000
132	A	217	ALA	0	0.078	0.056	78.710	0.000	0.000	0.000	0.000	0.000
133	A	218	SER	0	-0.080	-0.094	80.741	0.000	0.000	0.000	0.000	0.000
134	A	219	GLU	-1	-0.725	-0.836	78.480	-0.024	-0.024	0.000	0.000	0.000
135	A	220	GLU	-1	-0.898	-0.961	77.416	-0.022	-0.022	0.000	0.000	0.000
136	A	221	GLU	-1	-0.723	-0.817	76.178	-0.023	-0.023	0.000	0.000	0.000
137	A	222	ILE	0	-0.062	-0.026	73.984	-0.001	-0.001	0.000	0.000	0.000
138	A	223	TRP	0	-0.051	-0.050	71.339	-0.002	-0.002	0.000	0.000	0.000
139	A	224	GLU	-1	-0.949	-0.963	71.403	-0.025	-0.025	0.000	0.000	0.000
140	A	225	GLU	-1	-0.917	-0.953	68.379	-0.033	-0.033	0.000	0.000	0.000
141	A	226	LEU	0	-0.036	-0.028	68.304	-0.002	-0.002	0.000	0.000	0.000
142	A	227	GLY	0	0.031	0.010	66.926	-0.001	-0.001	0.000	0.000	0.000
143	A	228	VAL	0	-0.043	-0.006	65.126	-0.001	-0.001	0.000	0.000	0.000
144	A	229	MET	0	-0.064	-0.017	62.886	-0.001	-0.001	0.000	0.000	0.000
145	A	230	GLY	0	-0.064	-0.036	62.496	-0.001	-0.001	0.000	0.000	0.000
146	A	231	VAL	0	-0.056	-0.033	63.568	-0.001	-0.001	0.000	0.000	0.000
147	A	232	TYR	0	-0.032	-0.029	64.064	0.001	0.001	0.000	0.000	0.000
148	A	233	ASP	-1	-0.787	-0.886	68.882	-0.026	-0.026	0.000	0.000	0.000
149	A	234	GLY	0	0.016	0.018	71.793	0.001	0.001	0.000	0.000	0.000
150	A	235	ARG	1	0.836	0.917	64.025	0.030	0.030	0.000	0.000	0.000
151	A	236	GLU	-1	-0.940	-0.973	64.764	-0.035	-0.035	0.000	0.000	0.000
152	A	237	HIS	0	0.042	0.032	60.636	-0.001	-0.001	0.000	0.000	0.000
153	A	238	THR	0	-0.025	-0.023	57.905	0.000	0.000	0.000	0.000	0.000
154	A	239	VAL	0	-0.030	-0.008	58.255	0.000	0.000	0.000	0.000	0.000
155	A	240	TYR	0	0.022	-0.008	60.932	0.000	0.000	0.000	0.000	0.000
156	A	241	GLY	0	0.021	0.027	64.365	0.001	0.001	0.000	0.000	0.000
157	A	242	GLU	-1	-0.798	-0.908	66.199	-0.029	-0.029	0.000	0.000	0.000
158	A	243	PRO	0	0.001	0.013	68.296	0.000	0.000	0.000	0.000	0.000
159	A	244	ARG	1	0.826	0.889	70.690	0.025	0.025	0.000	0.000	0.000
160	A	245	LYS	1	0.823	0.872	72.331	0.032	0.032	0.000	0.000	0.000
161	A	246	LEU	0	-0.051	-0.015	68.878	0.000	0.000	0.000	0.000	0.000
162	A	247	LEU	0	0.001	-0.010	72.960	0.000	0.000	0.000	0.000	0.000
163	A	248	THR	0	-0.011	-0.010	75.257	0.000	0.000	0.000	0.000	0.000
164	A	249	GLN	0	-0.021	-0.002	77.041	0.001	0.001	0.000	0.000	0.000
165	A	250	ASP	-1	-0.842	-0.883	72.741	-0.031	-0.031	0.000	0.000	0.000
166	A	251	TRP	0	0.070	-0.001	69.699	0.000	0.000	0.000	0.000	0.000
167	A	252	VAL	0	-0.006	0.019	76.439	0.000	0.000	0.000	0.000	0.000
168	A	253	GLN	0	-0.025	-0.019	78.948	0.000	0.000	0.000	0.000	0.000
169	A	254	GLU	-1	-0.907	-0.939	74.374	-0.032	-0.032	0.000	0.000	0.000
170	A	255	ASN	0	-0.071	-0.045	78.548	0.000	0.000	0.000	0.000	0.000
171	A	256	TYR	0	-0.062	-0.071	74.329	0.000	0.000	0.000	0.000	0.000
172	A	257	LEU	0	-0.010	-0.006	75.543	0.000	0.000	0.000	0.000	0.000
173	A	258	GLU	-1	-0.865	-0.915	79.764	-0.022	-0.022	0.000	0.000	0.000
174	A	259	TYR	0	-0.015	-0.042	81.088	0.000	0.000	0.000	0.000	0.000
175	A	260	ARG	1	0.813	0.894	83.181	0.022	0.022	0.000	0.000	0.000
176	A	261	GLN	0	0.044	0.027	86.454	0.000	0.000	0.000	0.000	0.000
177	A	262	VAL	0	0.037	0.035	87.251	0.001	0.001	0.000	0.000	0.000
178	A	263	PRO	0	-0.088	-0.031	89.661	0.000	0.000	0.000	0.000	0.000
179	A	264	GLY	0	0.032	0.010	91.791	0.001	0.001	0.000	0.000	0.000
180	A	265	SER	0	-0.027	-0.026	92.358	0.000	0.000	0.000	0.000	0.000
181	A	266	ASN	0	-0.074	-0.051	93.657	0.001	0.001	0.000	0.000	0.000
182	A	267	PRO	0	-0.048	-0.008	91.605	0.000	0.000	0.000	0.000	0.000
183	A	268	ALA	0	0.019	-0.007	86.930	0.000	0.000	0.000	0.000	0.000
184	A	269	ARG	1	0.876	0.938	84.288	0.020	0.020	0.000	0.000	0.000
185	A	270	TYR	0	-0.017	0.002	83.325	0.000	0.000	0.000	0.000	0.000
186	A	271	GLU	-1	-0.779	-0.870	82.360	-0.021	-0.021	0.000	0.000	0.000
187	A	272	PHE	0	0.002	-0.004	78.006	0.000	0.000	0.000	0.000	0.000
188	A	273	LEU	0	0.020	0.008	81.363	0.000	0.000	0.000	0.000	0.000
189	A	274	TRP	0	-0.034	-0.032	76.111	-0.001	-0.001	0.000	0.000	0.000
190	A	275	GLY	0	0.051	0.044	80.377	0.001	0.001	0.000	0.000	0.000
191	A	276	PRO	0	0.022	-0.014	81.675	0.000	0.000	0.000	0.000	0.000
192	A	277	ARG	1	0.804	0.893	75.072	0.032	0.032	0.000	0.000	0.000
193	A	278	ALA	0	0.017	0.017	77.493	-0.001	-0.001	0.000	0.000	0.000
194	A	279	LEU	0	-0.030	-0.017	78.485	0.000	0.000	0.000	0.000	0.000
195	A	280	ALA	0	-0.050	-0.010	80.798	0.000	0.000	0.000	0.000	0.000
196	A	281	GLU	-1	-0.749	-0.817	74.805	-0.034	-0.034	0.000	0.000	0.000
197	A	282	THR	0	-0.041	-0.027	73.714	-0.001	-0.001	0.000	0.000	0.000
198	A	283	SER	0	0.034	0.006	76.406	0.001	0.001	0.000	0.000	0.000
199	A	284	TYR	0	0.064	0.020	76.472	-0.001	-0.001	0.000	0.000	0.000
200	A	285	VAL	0	0.000	-0.005	76.429	-0.001	-0.001	0.000	0.000	0.000
201	A	286	LYS	1	0.924	0.969	73.597	0.032	0.032	0.000	0.000	0.000
202	A	287	VAL	0	0.044	0.031	71.912	-0.001	-0.001	0.000	0.000	0.000
203	A	288	LEU	0	0.027	0.015	71.481	-0.001	-0.001	0.000	0.000	0.000
204	A	289	GLU	-1	-0.841	-0.905	70.897	-0.036	-0.036	0.000	0.000	0.000
205	A	290	HIS	0	-0.023	-0.005	65.105	-0.001	-0.001	0.000	0.000	0.000
206	A	291	VAL	0	0.050	0.022	67.163	-0.001	-0.001	0.000	0.000	0.000
207	A	292	VAL	0	-0.033	-0.007	67.088	-0.001	-0.001	0.000	0.000	0.000
208	A	293	ARG	1	0.821	0.880	64.558	0.038	0.038	0.000	0.000	0.000
209	A	294	VAL	0	-0.007	-0.006	62.013	-0.002	-0.002	0.000	0.000	0.000
210	A	295	ASN	0	0.008	-0.001	62.248	-0.002	-0.002	0.000	0.000	0.000
211	A	296	ALA	0	-0.006	0.010	63.251	0.000	0.000	0.000	0.000	0.000
212	A	297	ARG	1	0.779	0.889	57.356	0.046	0.046	0.000	0.000	0.000
213	A	298	VAL	0	0.016	-0.007	54.912	0.001	0.001	0.000	0.000	0.000
214	A	299	ARG	1	0.862	0.938	54.603	0.042	0.042	0.000	0.000	0.000
215	A	300	ILE	0	0.026	0.020	48.918	-0.001	-0.001	0.000	0.000	0.000
216	A	301	ALA	0	0.005	0.006	47.902	0.001	0.001	0.000	0.000	0.000
217	A	302	TYR	0	-0.033	-0.042	43.823	-0.001	-0.001	0.000	0.000	0.000
218	A	303	PRO	0	-0.009	0.012	41.142	0.002	0.002	0.000	0.000	0.000
219	A	304	SER	0	0.017	-0.030	39.062	-0.004	-0.004	0.000	0.000	0.000
220	A	305	LEU	0	0.015	-0.011	32.057	-0.004	-0.004	0.000	0.000	0.000
221	A	306	ARG	1	0.909	0.962	32.272	0.117	0.117	0.000	0.000	0.000
222	A	307	GLU	-1	-0.811	-0.893	36.475	-0.084	-0.084	0.000	0.000	0.000
223	A	308	ALA	0	0.019	0.016	37.381	0.000	0.000	0.000	0.000	0.000
224	A	309	ALA	0	-0.007	-0.005	33.478	-0.005	-0.005	0.000	0.000	0.000
225	A	310	LEU	0	-0.088	-0.036	35.438	-0.006	-0.006	0.000	0.000	0.000
226	A	311	LEU	0	0.004	0.012	37.831	0.006	0.006	0.000	0.000	0.000
227	A	312	GLU	-1	-0.883	-0.910	34.479	-0.146	-0.146	0.000	0.000	0.000

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