FMO DATABASE

FMODB ID: MV85Z

Calculation Name: 3ML4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: o-phosphotyrosine

Ligand 3-letter code: PTR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3ML4

Chain ID: A

ChEMBL ID:

UniProt ID: Q18PE0

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2333926.550225
FMO2-HF: Nuclear repulsion	2251543.154447
FMO2-HF: Total energy	-82383.395778
FMO2-MP2: Total energy	-82618.280906

3D Structure Molmil

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
-141.398	-130.375	1.346	-5.882	-6.488	0.056

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.959

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	5	ALA	0	-0.004	-0.008	3.630	2.928	5.243	-0.016	-1.181	-1.117	0.005
4	A	6	LEU	0	-0.067	-0.019	6.233	-2.339	-2.339	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.015	-0.011	9.428	-2.552	-2.552	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.777	-0.874	7.612	32.775	32.775	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.001	-0.001	10.149	-1.700	-1.700	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.006	0.004	13.008	0.722	0.722	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.056	0.046	14.448	-0.790	-0.790	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.896	0.961	16.481	-12.618	-12.618	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.060	0.040	13.833	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	14	ARG	1	1.026	1.035	18.537	-12.663	-12.663	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.889	-0.944	16.490	17.577	17.577	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.055	-0.042	18.132	0.587	0.587	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.902	0.901	20.866	-15.273	-15.273	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.976	1.018	24.346	-11.100	-11.100	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.016	-0.029	21.095	0.719	0.719	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.847	0.937	19.020	-13.521	-13.521	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.001	-0.021	18.136	0.420	0.420	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.917	0.960	13.584	-18.041	-18.041	0.000	0.000	0.000	0.000
21	A	23	TRP	0	-0.010	0.001	8.681	-1.826	-1.826	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.002	0.013	10.002	1.956	1.956	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.013	0.001	4.031	-0.893	-0.818	-0.001	-0.015	-0.060	0.000
24	A	26	LEU	0	0.020	0.015	7.307	0.985	0.985	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.944	0.972	2.474	-87.893	-81.972	1.062	-3.623	-3.360	0.046
26	A	28	LYS	1	0.924	0.989	7.548	-21.835	-21.835	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.020	-0.011	7.396	4.221	4.221	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.028	0.010	8.470	0.391	0.391	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.003	-0.009	11.539	-0.238	-0.238	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.019	-0.006	13.077	-0.975	-0.975	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.021	0.006	14.073	-0.493	-0.493	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.802	-0.877	15.206	17.228	17.228	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.048	-0.014	12.624	-0.073	-0.073	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.030	-0.007	11.220	1.361	1.361	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.008	-0.006	4.423	-0.458	-0.314	-0.001	-0.013	-0.131	0.000
36	A	38	MET	0	-0.039	-0.017	8.318	0.996	0.996	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.006	-0.006	3.234	-1.856	-0.465	0.119	-0.693	-0.817	0.005
38	A	40	VAL	0	0.002	0.001	7.389	-2.517	-2.517	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.051	0.017	3.944	0.059	0.359	0.001	-0.058	-0.243	0.000
40	A	42	LYS	1	0.804	0.871	10.081	-24.136	-24.136	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.807	-0.908	12.443	16.985	16.985	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.990	0.995	11.334	-18.953	-18.953	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.001	-0.001	10.875	1.212	1.212	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.825	-0.885	10.875	22.990	22.990	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.816	0.906	2.603	-40.265	-39.388	0.182	-0.299	-0.760	0.000
46	A	48	SER	0	-0.024	-0.031	6.433	1.862	1.862	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.836	0.938	8.684	-22.647	-22.647	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.053	0.013	6.067	-0.226	-0.226	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.100	-0.027	7.081	1.987	1.987	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.919	0.950	6.163	-34.165	-34.165	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.846	-0.907	5.805	42.013	42.013	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.863	0.928	8.180	-20.793	-20.793	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.006	-0.014	11.017	-2.206	-2.206	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.029	-0.011	8.238	0.547	0.547	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.039	0.023	10.115	-2.339	-2.339	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.020	0.010	9.728	2.794	2.794	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.028	-0.010	12.121	-1.543	-1.543	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.912	-0.990	15.005	19.832	19.832	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.766	-0.871	16.727	14.667	14.667	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.029	-0.019	15.379	-0.613	-0.613	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.001	-0.013	19.915	-0.250	-0.250	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.040	0.020	22.206	-0.613	-0.613	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.039	-0.016	18.516	0.691	0.691	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.803	-0.921	22.724	10.433	10.433	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.008	-0.003	23.602	0.292	0.292	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.011	-0.037	24.960	-0.404	-0.404	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.042	0.033	26.239	-0.479	-0.479	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.010	0.031	27.558	0.315	0.315	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.062	0.013	25.066	0.238	0.238	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.946	-0.973	27.343	10.563	10.563	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.013	0.005	28.383	0.264	0.264	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.044	-0.021	23.602	-0.051	-0.051	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.046	0.023	27.815	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.004	-0.008	24.915	-0.308	-0.308	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.065	-0.058	22.871	0.622	0.622	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.002	-0.003	18.396	-0.278	-0.278	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.011	0.007	21.036	0.457	0.457	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.028	-0.016	15.907	0.028	0.028	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.001	-0.009	20.165	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	82	CYS	0	-0.026	0.008	19.061	0.584	0.584	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.021	-0.016	22.161	-0.632	-0.632	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.074	-0.039	21.732	-0.409	-0.409	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.006	-0.017	19.072	-0.534	-0.534	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.071	0.044	22.343	0.326	0.326	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.029	-0.015	16.685	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.023	0.000	20.081	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.058	-0.033	15.387	0.424	0.424	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.027	0.001	19.212	-0.690	-0.690	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.006	-0.009	16.949	0.675	0.675	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.876	-0.937	21.381	12.461	12.461	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.011	-0.017	23.374	-0.403	-0.403	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.074	0.026	23.917	0.625	0.625	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.869	-0.942	24.375	11.548	11.548	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.034	-0.009	19.652	0.468	0.468	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.002	0.043	19.379	0.707	0.707	0.000	0.000	0.000	0.000
96	A	98	CYS	0	0.049	0.024	20.775	0.323	0.323	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.018	0.019	18.782	0.290	0.290	0.000	0.000	0.000	0.000
98	A	100	TRP	0	-0.002	-0.018	11.891	1.046	1.046	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.761	-0.875	17.441	13.997	13.997	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.025	-0.041	19.913	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.876	0.937	12.237	-20.387	-20.387	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.006	-0.004	14.314	0.857	0.857	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.806	0.901	16.233	-12.781	-12.781	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.015	0.016	17.112	-0.218	-0.218	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.056	-0.032	13.607	0.101	0.101	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.035	-0.030	14.828	0.803	0.803	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.006	0.028	17.141	-0.418	-0.418	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.804	-0.858	20.085	11.942	11.942	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.017	0.016	20.413	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.097	-0.072	23.449	-0.162	-0.162	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.889	0.944	25.055	-11.446	-11.446	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.035	0.016	28.634	-0.129	-0.129	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.022	0.012	30.860	0.138	0.138	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.022	-0.005	34.426	-0.250	-0.250	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.022	-0.019	37.482	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.019	0.013	38.166	-0.118	-0.118	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.013	0.011	41.047	-0.132	-0.132	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.019	-0.007	44.365	0.086	0.086	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.011	0.011	46.414	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.051	-0.019	42.921	0.019	0.019	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.930	0.957	41.403	-7.443	-7.443	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.029	0.005	37.094	0.111	0.111	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.900	-0.937	39.164	7.894	7.894	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.051	-0.029	40.649	0.117	0.117	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.025	0.010	41.763	0.075	0.075	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.025	-0.026	38.328	0.101	0.101	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.010	0.011	34.924	0.080	0.080	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.058	-0.012	29.749	-0.124	-0.124	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.031	0.013	31.574	0.122	0.122	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.008	-0.010	26.546	0.310	0.310	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.001	0.005	26.632	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.043	-0.023	21.999	0.535	0.535	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.018	-0.005	20.195	-0.283	-0.283	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.885	-0.923	24.230	12.212	12.212	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.079	-0.045	23.895	-0.683	-0.683	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.001	0.006	27.754	0.105	0.105	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.020	-0.007	27.577	-0.116	-0.116	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.012	0.017	30.266	-0.091	-0.091	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.013	0.004	29.082	0.057	0.057	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.947	0.962	31.131	-8.681	-8.681	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.875	-0.927	31.626	9.469	9.469	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.040	-0.003	28.248	0.385	0.385	0.000	0.000	0.000	0.000
143	A	145	PRO	0	-0.057	-0.057	26.206	-0.192	-0.192	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.029	0.007	25.995	-0.201	-0.201	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.022	0.003	27.591	0.302	0.302	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.009	0.003	27.244	-0.236	-0.236	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.010	-0.010	30.092	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.010	-0.010	32.521	-0.357	-0.357	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.033	-0.014	29.021	0.459	0.459	0.000	0.000	0.000	0.000
150	A	152	TRP	0	-0.035	-0.023	31.344	-0.234	-0.234	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.991	1.002	27.988	-10.668	-10.668	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.063	0.023	29.196	-0.446	-0.446	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.005	-0.002	31.894	-0.190	-0.190	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.971	-0.984	33.720	9.097	9.097	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.024	-0.017	34.781	-0.270	-0.270	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.819	0.921	37.709	-7.271	-7.271	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.937	0.957	41.296	-7.044	-7.044	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.039	-0.058	37.814	0.149	0.149	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.011	0.013	40.744	-0.119	-0.119	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.022	0.024	41.154	0.046	0.046	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.029	-0.007	42.544	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.020	-0.007	45.035	0.112	0.112	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.034	-0.008	44.613	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.060	0.026	42.455	0.044	0.044	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.028	-0.015	36.995	0.047	0.047	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.012	0.003	41.285	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.047	0.015	36.694	0.097	0.097	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.884	-0.942	40.385	7.020	7.020	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.028	0.010	39.019	0.157	0.157	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.006	-0.008	39.231	-0.248	-0.248	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.038	-0.013	40.273	0.095	0.095	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.917	0.967	36.946	-8.376	-8.376	0.000	0.000	0.000	0.000
173	A	175	CYS	0	0.007	0.029	36.451	0.216	0.216	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.005	0.008	37.403	0.121	0.121	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.014	-0.013	38.300	-0.263	-0.263	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.023	0.011	34.591	-0.210	-0.210	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.010	0.011	38.687	0.062	0.062	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.016	-0.014	41.211	-0.115	-0.115	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.001	0.011	42.189	0.176	0.176	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.003	0.004	39.803	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.014	-0.004	42.241	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.003	0.001	36.988	0.079	0.079	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.008	0.005	41.233	-0.178	-0.178	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.007	-0.028	37.688	0.179	0.179	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.043	0.024	39.993	-0.171	-0.171	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.920	-0.956	34.521	9.045	9.045	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.019	0.015	37.174	0.182	0.182	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.924	-0.984	39.076	7.383	7.383	0.000	0.000	0.000	0.000
189	A	191	GLN	0	0.005	0.006	32.657	-0.116	-0.116	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.032	-0.011	34.101	0.256	0.256	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.019	-0.017	35.257	0.093	0.093	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.045	0.025	33.544	0.088	0.088	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.014	0.021	28.808	0.119	0.119	0.000	0.000	0.000	0.000
194	A	196	PHE	0	0.011	-0.011	32.210	0.249	0.249	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.849	-0.892	34.067	8.244	8.244	0.000	0.000	0.000	0.000
196	A	198	CYS	0	-0.108	-0.044	31.625	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.057	0.026	27.986	0.099	0.099	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.051	-0.018	30.764	0.157	0.157	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.867	0.935	33.389	-8.482	-8.482	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.018	-0.001	29.920	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	203	ILE	0	-0.043	-0.023	29.657	0.199	0.199	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.013	-0.050	25.671	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.015	-0.022	28.113	-0.165	-0.165	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.044	-0.024	25.069	-0.245	-0.245	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.912	0.959	20.261	-14.302	-14.302	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.028	0.032	26.203	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.012	-0.018	27.975	0.238	0.238	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.015	0.026	25.008	0.521	0.521	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)