FMO DATABASE

FMODB ID: 72N9K

Calculation Name: 3ML4-A-Xray372

Preferred Name:

Target Type:

Ligand Name: o-phosphotyrosine

ligand 3-letter code: PTR

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:

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2336090.862956
FMO2-HF: Nuclear repulsion	2253706.55625
FMO2-HF: Total energy	-82384.306706
FMO2-MP2: Total energy	-82619.25174

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: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.
-176.819	-179.008	27.011	-13.024	-11.801	0.135

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 : -0.834 / q_NPA : -0.895

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	-0.005	-0.009	3.797	5.476	7.533	-0.025	-1.037	-0.995	0.004
4	A	6	LEU	0	-0.061	-0.021	6.049	-2.837	-2.837	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.021	-0.001	9.136	-2.883	-2.883	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.754	-0.861	6.954	33.896	33.896	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.006	0.002	9.988	-1.733	-1.733	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.007	0.012	13.032	0.791	0.791	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.056	0.042	14.590	-0.757	-0.757	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.818	0.904	16.670	-13.004	-13.004	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.067	0.042	14.072	0.011	0.011	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.927	0.960	18.766	-12.517	-12.517	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.860	-0.924	16.432	17.780	17.780	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.056	-0.034	18.253	0.482	0.482	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.899	0.897	20.796	-15.093	-15.093	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.987	1.031	24.421	-10.887	-10.887	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.007	-0.016	21.114	0.711	0.711	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.852	0.936	19.172	-13.218	-13.218	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.005	-0.025	18.427	0.429	0.429	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.873	0.928	13.729	-17.886	-17.886	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.000	0.001	9.111	-1.282	-1.282	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.001	0.013	10.007	1.761	1.761	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.007	-0.003	3.800	-0.984	-0.867	0.001	-0.023	-0.096	0.000
24	A	26	LEU	0	0.023	0.023	7.301	1.157	1.157	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.869	0.910	1.762	-125.029	-132.708	25.672	-10.309	-7.685	0.122
26	A	28	LYS	1	0.950	0.999	7.479	-23.089	-23.089	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.039	-0.009	7.112	5.204	5.204	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.032	0.006	8.163	0.376	0.376	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.002	-0.010	11.281	-0.211	-0.211	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.007	-0.005	12.969	-1.102	-1.102	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.021	0.012	13.668	-0.628	-0.628	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.817	-0.871	14.711	18.354	18.354	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.045	-0.021	12.154	-0.237	-0.237	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.026	-0.005	10.587	1.588	1.588	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.012	-0.005	4.384	-0.716	-0.558	-0.001	-0.017	-0.140	0.000
36	A	38	MET	0	-0.021	-0.013	7.654	1.570	1.570	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.001	-0.010	2.785	-3.152	-1.535	0.521	-0.849	-1.289	0.010
38	A	40	VAL	0	0.001	-0.001	7.513	-2.569	-2.569	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.046	0.016	3.418	0.965	1.458	0.024	-0.132	-0.385	-0.001
40	A	42	LYS	1	0.809	0.875	9.928	-22.401	-22.401	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.780	-0.893	12.279	16.593	16.593	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.893	0.957	9.366	-22.131	-22.131	0.000	0.000	0.000	0.000
43	A	45	CYS	0	0.000	-0.001	10.797	1.072	1.072	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.819	-0.896	10.406	21.278	21.278	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.802	0.897	2.302	-43.450	-42.402	0.819	-0.657	-1.211	0.000
46	A	48	SER	0	-0.021	-0.031	6.328	1.933	1.933	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.826	0.936	8.548	-20.696	-20.696	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.058	0.017	5.950	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.110	-0.032	7.002	1.221	1.221	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.903	0.944	6.432	-30.491	-30.491	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.811	-0.873	6.034	35.422	35.422	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.880	0.935	7.848	-19.466	-19.466	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.001	-0.017	10.681	-2.096	-2.096	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.033	-0.036	7.976	1.076	1.076	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.011	0.015	9.908	-2.338	-2.338	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.009	0.009	9.461	3.223	3.223	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.029	-0.005	11.790	-1.704	-1.704	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.882	-0.980	14.532	21.516	21.516	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.777	-0.866	16.345	14.958	14.958	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.029	-0.020	14.779	-0.689	-0.689	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.015	-0.012	19.347	-0.417	-0.417	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.051	0.025	21.547	-0.635	-0.635	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.043	-0.014	18.153	0.699	0.699	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.782	-0.912	22.407	10.707	10.707	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.022	-0.004	23.338	0.272	0.272	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.014	-0.043	24.740	-0.426	-0.426	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.044	0.037	26.041	-0.501	-0.501	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.014	0.016	27.510	0.296	0.296	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.052	0.012	24.848	0.189	0.189	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.863	-0.918	27.447	10.727	10.727	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.007	0.004	28.555	0.241	0.241	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.047	-0.017	23.819	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.047	0.023	27.890	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.015	-0.019	24.833	-0.299	-0.299	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.059	-0.046	22.825	0.632	0.632	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.004	0.001	18.100	-0.277	-0.277	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.013	0.007	20.963	0.450	0.450	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.020	-0.014	15.422	0.051	0.051	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.010	-0.003	19.620	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	82	CYS	0	-0.040	-0.013	18.724	0.682	0.682	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.007	-0.004	21.622	-0.696	-0.696	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.085	-0.054	21.372	-0.405	-0.405	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.017	-0.020	19.442	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.072	0.040	21.816	0.373	0.373	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.018	-0.008	16.224	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.026	-0.001	19.610	0.013	0.013	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.056	-0.029	15.655	0.406	0.406	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.040	0.002	19.239	-0.686	-0.686	0.000	0.000	0.000	0.000
89	A	91	PHE	0	0.001	-0.006	16.812	0.642	0.642	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.826	-0.898	21.378	12.462	12.462	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.007	0.004	23.306	-0.396	-0.396	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.081	0.034	23.783	0.563	0.563	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.848	-0.933	24.208	11.736	11.736	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.042	-0.015	19.580	0.512	0.512	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.008	0.047	19.150	0.758	0.758	0.000	0.000	0.000	0.000
96	A	98	CYS	0	0.024	0.009	20.490	0.380	0.380	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.011	0.009	18.482	0.336	0.336	0.000	0.000	0.000	0.000
98	A	100	TRP	0	0.008	-0.016	11.772	1.130	1.130	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.757	-0.870	17.138	14.486	14.486	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.030	-0.030	19.759	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.879	0.937	12.287	-21.264	-21.264	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.012	-0.002	14.106	0.968	0.968	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.790	0.884	16.197	-13.185	-13.185	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.005	0.009	17.590	-0.202	-0.202	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.024	-0.014	13.924	0.147	0.147	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.058	-0.041	14.373	0.892	0.892	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.017	0.039	17.048	-0.485	-0.485	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.799	-0.864	20.131	12.627	12.627	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.020	0.016	20.304	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.060	-0.036	23.317	-0.168	-0.168	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.850	0.926	25.198	-11.784	-11.784	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.038	0.018	28.485	-0.128	-0.128	0.000	0.000	0.000	0.000
113	A	115	HIS	0	0.014	0.011	30.015	0.085	0.085	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.018	-0.004	34.234	-0.263	-0.263	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.013	-0.015	37.182	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.009	0.009	37.562	-0.112	-0.112	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.015	0.013	40.473	-0.138	-0.138	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.022	-0.002	43.730	0.092	0.092	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.005	0.004	45.787	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.031	-0.011	42.211	0.020	0.020	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.824	0.894	41.077	-7.741	-7.741	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.035	0.002	36.684	0.117	0.117	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.815	-0.884	38.979	7.946	7.946	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.037	-0.025	40.025	0.031	0.031	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.010	-0.005	41.118	0.058	0.058	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.019	-0.020	37.986	0.112	0.112	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.015	0.012	34.409	0.086	0.086	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.058	-0.013	29.620	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.033	0.013	31.040	0.145	0.145	0.000	0.000	0.000	0.000
130	A	132	HIS	0	-0.013	-0.017	26.065	0.494	0.494	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.012	0.001	26.336	-0.154	-0.154	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.045	-0.022	21.534	0.613	0.613	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.002	-0.026	19.919	-0.336	-0.336	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.881	-0.923	24.087	12.501	12.501	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.078	-0.043	23.558	-0.718	-0.718	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.001	0.005	27.216	0.126	0.126	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.034	-0.001	26.824	-0.139	-0.139	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.013	0.018	29.662	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.013	0.001	28.444	0.048	0.048	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.838	0.898	30.487	-8.808	-8.808	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.872	-0.926	31.020	9.510	9.510	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.021	0.008	28.157	0.410	0.410	0.000	0.000	0.000	0.000
143	A	145	PRO	0	-0.055	-0.057	25.777	-0.225	-0.225	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.023	0.007	25.599	-0.194	-0.194	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.033	-0.003	27.002	0.290	0.290	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.021	0.010	26.680	-0.241	-0.241	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.020	-0.013	29.532	-0.199	-0.199	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.008	-0.008	31.970	-0.375	-0.375	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.032	-0.015	28.245	0.458	0.458	0.000	0.000	0.000	0.000
150	A	152	TRP	0	-0.040	-0.021	30.808	-0.262	-0.262	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.995	1.005	28.218	-10.745	-10.745	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.056	0.024	28.957	-0.480	-0.480	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.002	-0.005	31.432	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.985	-0.993	33.273	9.420	9.420	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.020	-0.010	34.372	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.813	0.911	37.205	-7.397	-7.397	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.939	0.964	40.772	-7.183	-7.183	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.016	-0.041	37.516	0.160	0.160	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.004	0.010	40.336	-0.122	-0.122	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.017	0.024	41.145	0.044	0.044	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.030	-0.009	42.412	-0.191	-0.191	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.027	-0.004	44.932	0.114	0.114	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.046	-0.013	44.504	-0.122	-0.122	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.066	0.028	42.255	0.043	0.043	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.036	-0.017	36.573	0.054	0.054	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.008	0.005	40.999	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.050	0.013	35.838	0.103	0.103	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.879	-0.932	39.836	7.197	7.197	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.034	0.013	38.512	0.167	0.167	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.019	-0.006	38.767	-0.259	-0.259	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.038	-0.013	39.841	0.116	0.116	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.935	0.977	36.420	-8.659	-8.659	0.000	0.000	0.000	0.000
173	A	175	CYS	0	0.000	0.023	36.045	0.230	0.230	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.011	0.011	36.997	0.120	0.120	0.000	0.000	0.000	0.000
175	A	177	TYR	0	0.014	0.000	37.840	-0.276	-0.276	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.054	0.031	34.016	-0.250	-0.250	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.014	0.012	38.214	0.057	0.057	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.015	0.001	40.742	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.010	0.016	41.651	0.184	0.184	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.009	0.005	39.361	-0.076	-0.076	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.013	-0.006	41.668	0.009	0.009	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.005	0.009	36.572	0.080	0.080	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.007	-0.001	40.808	-0.185	-0.185	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.003	-0.027	37.594	0.200	0.200	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.032	0.018	39.960	-0.175	-0.175	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.907	-0.953	34.173	9.399	9.399	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.029	0.020	37.196	0.195	0.195	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.918	-0.979	39.036	7.563	7.563	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.011	-0.001	33.174	-0.072	-0.072	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.022	-0.006	33.981	0.268	0.268	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.020	-0.018	35.166	0.100	0.100	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.038	0.022	34.061	0.084	0.084	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.026	0.028	28.793	0.134	0.134	0.000	0.000	0.000	0.000
194	A	196	PHE	0	0.021	-0.006	32.154	0.261	0.261	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.813	-0.873	33.885	8.456	8.456	0.000	0.000	0.000	0.000
196	A	198	CYS	0	-0.078	-0.032	31.870	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.040	0.017	27.875	0.108	0.108	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.043	-0.013	30.625	0.174	0.174	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.778	0.880	33.097	-8.782	-8.782	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.012	0.007	29.791	-0.080	-0.080	0.000	0.000	0.000	0.000
201	A	203	ILE	0	-0.049	-0.025	29.733	0.225	0.225	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.001	-0.024	25.953	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.022	-0.028	28.400	-0.152	-0.152	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.065	-0.021	25.661	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.866	0.914	21.841	-14.366	-14.366	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.039	0.036	26.364	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.014	-0.021	28.191	0.254	0.254	0.000	0.000	0.000	0.000
208	A	210	PHE	0	0.000	0.023	25.040	0.564	0.564	0.000	0.000	0.000	0.000

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