FMO DATABASE

FMODB ID: 2JRYR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2340608.027821
FMO2-HF: Nuclear repulsion	2258223.12597
FMO2-HF: Total energy	-82384.901852
FMO2-MP2: Total energy	-82619.873429

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.
-182.93	-189.413	32.68	-13.782	-12.415	0.139

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 : -0.826 / q_NPA : -0.884

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	-0.003	-0.005	3.871	7.008	8.588	-0.012	-0.849	-0.718	0.003
4	A	6	LEU	0	-0.048	-0.009	6.571	-3.213	-3.213	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.020	0.002	9.560	-3.160	-3.160	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.765	-0.863	6.781	35.572	35.572	0.000	0.000	0.000	0.000
7	A	9	GLY	0	-0.002	-0.002	9.786	-1.934	-1.934	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.011	0.031	12.697	0.641	0.641	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.034	0.024	14.308	-0.805	-0.805	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.788	0.879	16.519	-13.777	-13.777	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.047	0.025	13.762	0.050	0.050	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.894	0.926	18.452	-12.862	-12.862	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.860	-0.922	16.314	18.030	18.030	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.045	-0.039	18.378	0.400	0.400	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.859	0.926	20.700	-15.239	-15.239	0.000	0.000	0.000	0.000
16	A	18	LYS	1	1.061	1.034	24.235	-11.172	-11.172	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.031	-0.017	21.088	0.724	0.724	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.864	0.940	19.220	-13.280	-13.280	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.006	-0.013	18.396	0.356	0.356	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.864	0.924	13.789	-18.271	-18.271	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.017	0.012	8.745	-1.623	-1.623	0.000	0.000	0.000	0.000
22	A	24	LEU	0	-0.014	0.010	9.858	2.137	2.137	0.000	0.000	0.000	0.000
23	A	25	VAL	0	0.012	-0.007	3.969	-1.290	-1.181	0.000	-0.016	-0.094	0.000
24	A	26	LEU	0	0.025	0.025	7.428	0.843	0.843	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.850	0.892	1.718	-127.925	-139.192	29.565	-10.632	-7.666	0.123
26	A	28	LYS	1	0.897	0.971	7.130	-22.541	-22.541	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.046	-0.015	7.142	6.128	6.128	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.023	0.000	8.199	0.311	0.311	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.011	-0.009	11.097	-0.194	-0.194	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.010	-0.008	12.920	-1.246	-1.246	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.033	0.023	13.765	-0.766	-0.766	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.817	-0.879	14.544	19.022	19.022	0.000	0.000	0.000	0.000
33	A	35	CYS	0	-0.028	-0.007	12.250	-0.607	-0.607	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.037	-0.028	10.102	1.770	1.770	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.010	0.006	3.970	-1.448	-1.191	0.003	-0.065	-0.195	0.000
36	A	38	MET	0	-0.003	-0.001	7.163	1.932	1.932	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.012	-0.001	2.598	-3.725	-2.391	1.208	-0.938	-1.604	0.012
38	A	40	VAL	0	-0.001	-0.005	7.211	-2.458	-2.458	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.039	0.012	2.979	-0.074	0.660	0.127	-0.214	-0.647	-0.001
40	A	42	LYS	1	0.822	0.886	9.672	-23.189	-23.189	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.772	-0.885	12.131	16.771	16.771	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.855	0.935	9.227	-22.900	-22.900	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.023	-0.017	10.866	0.974	0.974	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.766	-0.874	9.943	21.243	21.243	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.762	0.870	2.040	-47.268	-46.498	1.789	-1.068	-1.491	0.002
46	A	48	SER	0	-0.011	-0.020	6.343	2.142	2.142	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.839	0.931	8.443	-20.309	-20.309	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.015	0.020	5.461	-0.508	-0.508	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.083	-0.029	6.470	0.884	0.884	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.890	0.926	6.237	-30.282	-30.282	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.797	-0.858	6.112	34.535	34.535	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.868	0.926	7.849	-19.007	-19.007	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.002	-0.011	10.781	-2.118	-2.118	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.036	-0.045	8.060	0.969	0.969	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.007	0.012	9.729	-2.476	-2.476	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.020	-0.023	9.668	3.758	3.758	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.016	0.004	11.757	-1.930	-1.930	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.855	-0.950	13.892	22.903	22.903	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.753	-0.852	15.986	15.309	15.309	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.009	-0.013	14.479	-0.752	-0.752	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.059	-0.018	19.135	-0.503	-0.503	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.057	0.026	21.597	-0.615	-0.615	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.045	-0.017	17.461	0.917	0.917	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.748	-0.856	21.787	11.001	11.001	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.039	-0.016	23.122	0.238	0.238	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.013	-0.040	24.483	-0.439	-0.439	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.044	0.038	25.351	-0.519	-0.519	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.001	0.012	27.441	0.309	0.309	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.044	0.001	24.502	0.120	0.120	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.843	-0.906	27.279	10.980	10.980	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.003	0.011	28.609	0.170	0.170	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.038	-0.010	23.518	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.051	0.017	27.634	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.010	-0.003	24.711	-0.288	-0.288	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.065	-0.054	22.831	0.648	0.648	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.014	-0.001	18.397	-0.340	-0.340	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.015	0.017	20.363	0.618	0.618	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.006	-0.004	14.857	0.028	0.028	0.000	0.000	0.000	0.000
79	A	81	ILE	0	0.003	-0.002	19.108	-0.251	-0.251	0.000	0.000	0.000	0.000
80	A	82	CYS	0	-0.038	-0.029	18.454	0.597	0.597	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.012	0.001	21.457	-0.685	-0.685	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.081	-0.055	21.654	-0.484	-0.484	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.044	-0.026	18.987	0.154	0.154	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.072	0.039	21.124	0.172	0.172	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.040	-0.020	15.932	-0.080	-0.080	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.030	0.006	19.261	0.195	0.195	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.025	-0.008	15.075	0.274	0.274	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.055	0.013	18.945	-0.769	-0.769	0.000	0.000	0.000	0.000
89	A	91	PHE	0	-0.025	-0.021	16.749	0.603	0.603	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.786	-0.879	21.420	12.850	12.850	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.018	-0.019	23.293	-0.403	-0.403	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.080	0.038	23.632	0.657	0.657	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.827	-0.923	24.145	11.940	11.940	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.042	-0.007	19.403	0.559	0.559	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.028	0.050	19.304	0.760	0.760	0.000	0.000	0.000	0.000
96	A	98	CYS	0	0.015	0.003	20.725	0.374	0.374	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.007	0.010	18.788	0.217	0.217	0.000	0.000	0.000	0.000
98	A	100	TRP	0	0.001	-0.019	11.782	1.330	1.330	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.750	-0.865	17.270	14.823	14.823	0.000	0.000	0.000	0.000
100	A	102	THR	0	-0.017	-0.014	19.242	0.262	0.262	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.892	0.944	12.461	-22.205	-22.205	0.000	0.000	0.000	0.000
102	A	104	ILE	0	0.013	-0.003	13.850	1.038	1.038	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.765	0.850	15.938	-13.609	-13.609	0.000	0.000	0.000	0.000
104	A	106	TYR	0	0.004	-0.001	17.749	0.146	0.146	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.048	-0.027	13.314	0.211	0.211	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.013	-0.010	14.427	1.012	1.012	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.063	0.038	16.560	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.802	-0.838	19.598	12.793	12.793	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.012	0.016	19.706	-0.261	-0.261	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.057	-0.030	22.746	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.831	0.909	25.020	-11.964	-11.964	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.046	0.032	27.964	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.001	0.013	29.446	0.170	0.170	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.009	-0.006	33.881	-0.286	-0.286	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.012	-0.010	36.840	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.012	0.005	37.296	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.035	0.017	40.131	-0.142	-0.142	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.017	-0.001	43.330	0.104	0.104	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.003	0.001	45.647	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.024	-0.012	42.052	0.053	0.053	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.819	0.890	40.750	-7.815	-7.815	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.012	0.009	36.306	0.188	0.188	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.824	-0.891	38.378	8.045	8.045	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.047	-0.020	39.273	0.066	0.066	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.031	0.006	40.617	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.025	-0.017	37.951	0.126	0.126	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.009	-0.001	34.283	0.092	0.092	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.077	-0.044	29.040	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.010	0.001	31.016	0.041	0.041	0.000	0.000	0.000	0.000
130	A	132	HIS	0	0.006	-0.010	25.496	0.587	0.587	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.014	0.002	26.022	-0.288	-0.288	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.014	-0.017	21.121	0.699	0.699	0.000	0.000	0.000	0.000
133	A	135	ASN	0	0.004	-0.020	19.637	-0.473	-0.473	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.876	-0.921	23.867	12.665	12.665	0.000	0.000	0.000	0.000
135	A	137	ILE	0	-0.085	-0.043	23.350	-0.714	-0.714	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.002	0.004	26.953	0.128	0.128	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.024	-0.006	26.472	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.017	0.014	29.252	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.007	-0.007	28.206	0.090	0.090	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.784	0.845	30.231	-8.995	-8.995	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.814	-0.882	30.671	9.505	9.505	0.000	0.000	0.000	0.000
142	A	144	ILE	0	-0.004	-0.003	28.015	0.415	0.415	0.000	0.000	0.000	0.000
143	A	145	PRO	0	-0.043	-0.052	25.183	-0.228	-0.228	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.005	0.011	25.163	-0.176	-0.176	0.000	0.000	0.000	0.000
145	A	147	THR	0	-0.041	-0.005	26.381	0.309	0.309	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.007	0.002	26.545	-0.209	-0.209	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.013	-0.007	29.321	-0.201	-0.201	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.022	0.005	31.942	-0.402	-0.402	0.000	0.000	0.000	0.000
149	A	151	GLN	0	-0.039	-0.011	28.140	0.470	0.470	0.000	0.000	0.000	0.000
150	A	152	TRP	0	-0.044	-0.030	30.431	-0.275	-0.275	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.982	1.001	28.897	-10.535	-10.535	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.052	0.014	28.815	-0.497	-0.497	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.006	-0.008	31.332	-0.168	-0.168	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.875	-0.922	33.129	9.485	9.485	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.010	0.005	34.217	-0.286	-0.286	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.821	0.910	37.157	-7.432	-7.432	0.000	0.000	0.000	0.000
157	A	159	ARG	1	0.934	0.962	40.312	-7.314	-7.314	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.045	-0.052	37.509	0.197	0.197	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.020	0.022	39.779	-0.156	-0.156	0.000	0.000	0.000	0.000
160	A	162	ALA	0	0.012	0.020	40.702	0.042	0.042	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.030	-0.011	41.859	-0.197	-0.197	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.025	-0.002	44.391	0.117	0.117	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.039	-0.011	43.986	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.053	0.024	41.572	0.045	0.045	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.017	-0.003	36.042	0.018	0.018	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.012	0.001	40.411	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.026	0.007	35.631	0.115	0.115	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.863	-0.924	39.707	7.240	7.240	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.071	0.040	37.873	0.159	0.159	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.026	-0.003	38.645	-0.268	-0.268	0.000	0.000	0.000	0.000
171	A	173	THR	0	0.008	-0.024	39.289	0.165	0.165	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.856	0.915	35.710	-8.979	-8.979	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.030	0.018	35.528	0.260	0.260	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.024	0.017	36.601	0.087	0.087	0.000	0.000	0.000	0.000
175	A	177	TYR	0	0.002	0.002	37.484	-0.285	-0.285	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.061	0.033	33.380	-0.275	-0.275	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.025	0.004	37.689	0.041	0.041	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.013	-0.001	40.253	-0.167	-0.167	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.013	-0.008	41.341	0.170	0.170	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.020	-0.004	39.116	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.025	0.000	41.265	0.003	0.003	0.000	0.000	0.000	0.000
182	A	184	LEU	0	0.000	0.006	35.995	0.052	0.052	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.007	0.006	40.188	-0.140	-0.140	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.003	-0.033	37.051	0.159	0.159	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.029	0.017	39.841	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.845	-0.930	33.584	9.648	9.648	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.006	0.012	36.995	0.174	0.174	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.911	-0.979	38.646	7.711	7.711	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.035	-0.007	33.385	0.030	0.030	0.000	0.000	0.000	0.000
190	A	192	MET	0	-0.020	-0.001	33.656	0.279	0.279	0.000	0.000	0.000	0.000
191	A	193	SER	0	-0.015	-0.012	34.519	0.115	0.115	0.000	0.000	0.000	0.000
192	A	194	PHE	0	0.024	0.015	33.733	0.119	0.119	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.037	0.028	28.123	0.152	0.152	0.000	0.000	0.000	0.000
194	A	196	PHE	0	0.022	-0.005	31.717	0.230	0.230	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.786	-0.864	33.430	8.584	8.584	0.000	0.000	0.000	0.000
196	A	198	CYS	0	-0.061	-0.007	31.755	-0.136	-0.136	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.040	0.017	27.457	0.125	0.125	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.051	-0.030	30.265	0.151	0.151	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.760	0.860	32.836	-8.931	-8.931	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.002	0.017	29.561	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	203	ILE	0	-0.037	-0.016	29.672	0.193	0.193	0.000	0.000	0.000	0.000
202	A	204	SER	0	0.003	-0.025	25.717	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	205	PRO	0	-0.017	-0.029	28.077	-0.142	-0.142	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.049	-0.030	25.547	-0.159	-0.159	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.790	0.884	21.099	-14.514	-14.514	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.047	0.043	26.167	0.037	0.037	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.017	-0.022	28.186	0.228	0.228	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.008	0.009	24.834	0.610	0.610	0.000	0.000	0.000	0.000

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