FMO DATABASE

FMODB ID: 2NVJR

Calculation Name: 4R8X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R8X

Chain ID: A

ChEMBL ID:

UniProt ID: C5HDG5

Base Structure: X-ray

Registration Date: 2023-09-23

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4470370.549537
FMO2-HF: Nuclear repulsion	4346333.46636
FMO2-HF: Total energy	-124037.083177
FMO2-MP2: Total energy	-124404.810039

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
143.412	146.604	0.374	-1.544	-2.022	0.005

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.894 / q_NPA : -0.939

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	4	THR	0	0.002	-0.003	2.807	-5.539	-2.347	0.374	-1.544	-2.022	0.005
4	A	5	MET	0	-0.041	-0.019	5.474	-1.571	-1.571	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.010	0.008	7.094	-0.213	-0.213	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.007	-0.009	10.030	-1.075	-1.075	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.041	0.007	13.782	0.071	0.071	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.799	0.915	16.922	-13.184	-13.184	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.059	0.026	20.363	0.227	0.227	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.803	-0.888	21.684	11.032	11.032	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.037	-0.009	23.250	-0.435	-0.435	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.061	-0.036	25.920	-0.104	-0.104	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.026	-0.016	27.562	-0.115	-0.115	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.014	-0.014	30.453	0.008	0.008	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.863	0.954	33.588	-8.727	-8.727	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.001	-0.009	35.174	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.004	-0.021	38.850	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.035	0.000	35.494	0.024	0.024	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.004	-0.006	36.534	-0.395	-0.395	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.004	0.003	37.333	0.164	0.164	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.022	0.034	34.501	0.032	0.032	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.809	0.869	37.945	-7.120	-7.120	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.011	0.008	39.918	0.084	0.084	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.004	0.016	36.354	0.077	0.077	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.887	0.938	38.478	-8.010	-8.010	0.000	0.000	0.000	0.000
26	A	27	GLN	0	-0.004	-0.003	40.365	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.025	-0.015	38.682	0.025	0.025	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.015	-0.015	42.711	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.754	-0.853	40.885	7.093	7.093	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.024	-0.040	40.867	0.059	0.059	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.015	-0.010	43.000	-0.122	-0.122	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.017	-0.001	37.705	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.040	0.003	41.016	0.077	0.077	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.872	-0.927	40.488	6.919	6.919	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.814	0.895	34.037	-8.765	-8.765	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.001	-0.018	39.177	0.215	0.215	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.037	-0.021	35.669	0.035	0.035	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.028	0.006	38.581	0.032	0.032	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.046	-0.018	36.516	0.026	0.026	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.009	0.008	30.399	0.068	0.068	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.013	-0.004	32.521	0.133	0.133	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.014	0.006	27.197	0.200	0.200	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.086	-0.053	25.333	0.333	0.333	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.036	0.016	23.306	0.222	0.222	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.829	0.885	15.996	-16.660	-16.660	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.006	0.008	17.461	0.211	0.211	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.017	-0.015	12.830	0.075	0.075	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.016	-0.013	13.347	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.861	0.893	7.688	-25.762	-25.762	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.084	0.026	8.526	-2.410	-2.410	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.893	-0.934	5.601	44.460	44.460	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.032	-0.029	7.669	-2.254	-2.254	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.022	-0.006	9.970	-2.479	-2.479	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.010	0.019	6.948	-0.715	-0.715	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.050	0.034	9.682	-0.528	-0.528	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.064	-0.035	12.852	-1.847	-1.847	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.073	-0.046	10.773	-1.104	-1.104	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.084	-0.075	10.845	-0.366	-0.366	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.876	-0.933	13.620	20.659	20.659	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.035	0.009	16.461	-1.185	-1.185	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.830	-0.890	16.940	15.843	15.843	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.042	-0.052	17.299	0.957	0.957	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.039	-0.036	19.330	-0.619	-0.619	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.011	0.003	15.267	-0.578	-0.578	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.014	0.007	16.318	0.818	0.818	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.012	0.012	18.164	-1.193	-1.193	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.051	0.024	19.436	0.433	0.433	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.130	0.042	18.892	-0.570	-0.570	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.849	-0.918	21.373	10.798	10.798	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.031	0.005	23.490	-0.519	-0.519	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.008	0.028	16.960	-0.373	-0.373	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.867	0.933	22.501	-10.885	-10.885	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.048	-0.031	25.195	-0.619	-0.619	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.024	0.001	23.092	-0.500	-0.500	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.055	0.030	21.823	-0.289	-0.289	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.003	-0.012	25.780	-0.327	-0.327	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.939	0.959	29.297	-10.308	-10.308	0.000	0.000	0.000	0.000
78	A	79	HIS	1	0.872	0.942	26.497	-11.653	-11.653	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.030	0.023	29.149	-0.124	-0.124	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.052	-0.022	30.800	-0.267	-0.267	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.023	-0.030	30.899	-0.152	-0.152	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.045	-0.013	29.284	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.905	-0.953	31.904	8.329	8.329	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.020	0.016	32.117	-0.216	-0.216	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.011	0.003	32.955	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.036	0.014	29.240	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.016	0.007	26.204	0.166	0.166	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.719	-0.830	24.644	11.037	11.037	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.065	0.045	24.563	0.432	0.432	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.081	-0.038	26.175	0.238	0.238	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.031	-0.029	21.591	0.301	0.301	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.035	0.010	21.060	0.373	0.373	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.030	0.036	22.066	0.279	0.279	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.031	-0.027	21.870	0.157	0.157	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.050	-0.017	17.861	0.483	0.483	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.814	-0.904	19.037	13.772	13.772	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.035	-0.012	20.821	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.042	-0.043	18.603	-0.136	-0.136	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.010	0.018	14.520	0.191	0.191	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.005	0.011	18.488	0.156	0.156	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.863	0.951	21.890	-12.478	-12.478	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.035	-0.035	18.674	-0.637	-0.637	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.030	0.010	17.721	0.866	0.866	0.000	0.000	0.000	0.000
104	A	105	HIS	0	-0.002	0.000	14.945	0.127	0.127	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.055	-0.009	13.207	1.541	1.541	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.786	-0.894	9.240	29.333	29.333	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.004	-0.003	9.917	-0.724	-0.724	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.075	-0.032	11.854	0.096	0.096	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.755	0.844	12.577	-19.440	-19.440	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.030	-0.036	15.048	-0.343	-0.343	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.782	-0.851	16.178	16.567	16.567	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.004	-0.016	20.164	-0.275	-0.275	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.911	0.974	23.915	-11.840	-11.840	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.773	-0.877	26.711	8.918	8.918	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.048	-0.025	30.137	-0.134	-0.134	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.027	0.018	32.707	-0.181	-0.181	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.026	-0.007	35.448	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.772	-0.854	39.153	7.509	7.509	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.783	-0.872	42.071	6.955	6.955	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.059	-0.039	45.130	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.010	-0.018	48.290	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.004	-0.005	51.968	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.004	0.002	54.544	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.031	-0.022	57.068	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.817	-0.900	59.914	5.039	5.039	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.815	0.889	59.400	-5.264	-5.264	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.029	0.027	61.148	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.049	-0.031	55.671	0.042	0.042	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.011	0.018	54.747	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.046	0.018	48.216	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.049	-0.005	49.314	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.857	-0.932	47.949	6.261	6.261	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.059	-0.031	47.635	0.085	0.085	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.040	-0.016	47.006	0.106	0.106	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.039	0.020	42.805	0.017	0.017	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.819	0.902	42.946	-7.025	-7.025	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.845	0.931	34.744	-8.408	-8.408	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.005	-0.014	37.732	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.810	0.889	36.338	-7.308	-7.308	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.022	0.029	36.437	0.036	0.036	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.796	-0.880	33.574	8.244	8.244	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.078	-0.031	27.430	0.111	0.111	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.020	0.003	28.944	0.245	0.245	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.042	-0.026	24.500	0.270	0.270	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.041	0.019	23.728	-0.173	-0.173	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.081	-0.048	17.140	0.352	0.352	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.016	0.022	18.567	-0.228	-0.228	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.760	-0.853	10.441	24.469	24.469	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.020	0.000	15.069	-0.264	-0.264	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.035	0.012	11.088	1.032	1.032	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.825	0.892	12.709	-20.290	-20.290	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.011	0.002	12.985	1.081	1.081	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.013	-0.017	15.340	-0.548	-0.548	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.014	-0.010	17.778	-0.467	-0.467	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.009	-0.007	18.848	-0.923	-0.923	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.040	-0.007	16.853	0.748	0.748	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.914	-0.949	13.763	18.148	18.148	0.000	0.000	0.000	0.000
158	A	159	VAL	0	-0.009	-0.006	15.667	0.921	0.921	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.003	-0.005	11.211	-0.041	-0.041	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.829	-0.878	13.822	18.602	18.602	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.021	-0.038	15.845	-0.401	-0.401	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.006	0.009	19.495	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.006	-0.036	21.328	0.047	0.047	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.060	0.023	25.004	0.070	0.070	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.055	-0.018	26.902	-0.187	-0.187	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.015	-0.015	27.407	0.156	0.156	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.857	-0.930	29.328	8.838	8.838	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.027	0.027	31.845	-0.293	-0.293	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.047	-0.027	34.433	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.012	0.005	37.088	-0.199	-0.199	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.009	0.002	39.936	0.085	0.085	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.815	0.928	42.706	-6.754	-6.754	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.029	-0.036	44.831	0.021	0.021	0.000	0.000	0.000	0.000
174	A	175	SER	0	0.000	-0.001	47.996	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.024	0.001	48.082	0.047	0.047	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.020	0.011	43.001	0.104	0.104	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.034	-0.008	44.361	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.087	-0.063	37.687	0.233	0.233	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.015	0.009	43.107	-0.089	-0.089	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.016	-0.010	43.087	0.115	0.115	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.089	-0.043	39.388	0.115	0.115	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.013	-0.004	36.725	-0.133	-0.133	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.004	0.014	40.694	0.026	0.026	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.845	-0.930	39.412	7.346	7.346	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.893	-0.950	40.962	7.061	7.061	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.133	-0.065	38.495	0.049	0.049	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.074	-0.037	40.379	0.141	0.141	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.026	-0.022	42.189	-0.129	-0.129	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.052	-0.011	40.462	-0.108	-0.108	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.022	0.019	43.865	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.845	-0.912	45.218	6.504	6.504	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.012	-0.004	46.074	-0.138	-0.138	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.014	-0.009	46.743	0.103	0.103	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.857	-0.932	48.263	6.132	6.132	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.919	0.980	39.752	-7.263	-7.263	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.036	0.038	45.471	0.089	0.089	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.046	-0.011	38.553	0.139	0.139	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.038	0.007	37.621	-0.145	-0.145	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.038	-0.022	35.607	0.189	0.189	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.022	-0.005	32.420	-0.069	-0.069	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.009	-0.025	31.140	0.197	0.197	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.038	-0.009	26.660	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.008	-0.004	27.798	0.065	0.065	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.081	0.041	24.701	0.023	0.023	0.000	0.000	0.000	0.000
205	A	206	TRP	0	-0.010	0.002	25.311	-0.282	-0.282	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.001	0.009	22.371	0.386	0.386	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.021	0.005	24.163	-0.576	-0.576	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.961	-0.972	24.400	10.529	10.529	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.021	-0.014	25.320	0.544	0.544	0.000	0.000	0.000	0.000
210	A	211	GLN	0	0.053	0.018	18.658	-0.220	-0.220	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.797	-0.887	24.373	11.491	11.491	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.844	-0.913	26.684	9.450	9.450	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.038	-0.012	25.663	-0.299	-0.299	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.827	0.893	24.854	-11.564	-11.564	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.031	-0.011	28.712	-0.196	-0.196	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.912	-0.956	30.855	9.331	9.331	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.038	-0.022	33.710	-0.470	-0.470	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.010	0.005	35.030	0.128	0.128	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.010	0.009	36.393	0.017	0.017	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.076	-0.053	32.883	-0.288	-0.288	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.061	-0.044	29.300	0.131	0.131	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.003	-0.004	30.908	-0.297	-0.297	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.005	0.011	31.655	0.221	0.221	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.042	0.002	30.729	-0.103	-0.103	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.821	-0.906	32.582	8.525	8.525	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.014	-0.010	36.026	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.027	0.019	31.355	-0.165	-0.165	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.774	0.858	34.595	-7.906	-7.906	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.780	-0.844	35.955	7.349	7.349	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.004	0.012	36.093	-0.191	-0.191	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.009	-0.006	35.033	-0.116	-0.116	0.000	0.000	0.000	0.000
232	A	233	ALA	0	-0.004	-0.007	37.105	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.001	-0.006	40.286	-0.231	-0.231	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.007	-0.002	38.618	-0.167	-0.167	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.018	-0.012	39.468	-0.101	-0.101	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.021	-0.007	41.237	-0.094	-0.094	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.034	-0.023	44.346	-0.173	-0.173	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.037	-0.007	40.268	-0.099	-0.099	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.888	-0.934	44.113	6.313	6.313	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.084	-0.056	40.211	0.129	0.129	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.908	0.919	41.125	-6.988	-6.988	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.016	0.001	37.250	0.114	0.114	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.028	0.022	33.613	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.028	0.003	32.430	0.017	0.017	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.007	0.016	34.080	0.144	0.144	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.026	0.012	36.736	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.004	-0.012	29.919	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.068	-0.045	32.506	0.247	0.247	0.000	0.000	0.000	0.000
249	A	250	HIS	0	0.062	0.022	33.832	0.059	0.059	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.034	0.005	33.645	-0.048	-0.048	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.028	-0.001	31.858	0.031	0.031	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.006	0.012	32.555	0.059	0.059	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.034	0.002	34.949	-0.119	-0.119	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.038	-0.021	31.602	-0.071	-0.071	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.025	-0.006	29.371	0.007	0.007	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.793	-0.864	33.376	7.485	7.485	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.741	0.839	36.923	-7.380	-7.380	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.007	-0.002	33.272	-0.141	-0.141	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.009	0.007	32.895	0.228	0.228	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.027	0.018	31.244	0.013	0.013	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.031	-0.006	28.076	0.394	0.394	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.023	0.005	24.008	-0.232	-0.232	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.909	-0.963	22.381	12.422	12.422	0.000	0.000	0.000	0.000
264	A	265	VAL	0	-0.002	0.007	26.294	0.003	0.003	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.069	-0.050	22.509	-0.072	-0.072	0.000	0.000	0.000	0.000
266	A	267	PHE	0	0.012	0.003	25.453	-0.233	-0.233	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.044	0.026	25.281	0.346	0.346	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.052	-0.030	26.048	-0.154	-0.154	0.000	0.000	0.000	0.000
269	A	270	ASN	0	-0.009	-0.015	28.961	0.291	0.291	0.000	0.000	0.000	0.000
270	A	271	ASN	0	-0.007	0.001	31.748	-0.263	-0.263	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.887	0.943	33.125	-8.478	-8.478	0.000	0.000	0.000	0.000
272	A	273	THR	0	-0.018	-0.004	38.127	-0.114	-0.114	0.000	0.000	0.000	0.000
273	A	274	TRP	0	0.002	-0.005	41.744	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.877	-0.934	44.686	6.717	6.717	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.012	-0.020	46.875	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.051	-0.027	50.526	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.066	-0.031	53.035	-0.122	-0.122	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.837	-0.919	54.507	5.673	5.673	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.005	-0.012	56.328	-0.085	-0.085	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.068	-0.048	57.993	-0.130	-0.130	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.776	-0.879	57.093	5.256	5.256	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.005	0.001	60.247	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.079	-0.046	63.053	-0.060	-0.060	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.785	0.912	59.522	-5.203	-5.203	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.032	0.019	57.466	0.042	0.042	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.025	0.017	53.760	-0.065	-0.065	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.054	-0.021	53.236	0.014	0.014	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.044	0.010	48.390	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.029	-0.015	47.359	-0.079	-0.079	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.899	-0.954	41.823	7.309	7.309	0.000	0.000	0.000	0.000
291	A	292	PRO	0	0.004	0.034	40.280	-0.094	-0.094	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.927	0.941	39.971	-6.793	-6.793	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.020	-0.008	35.867	0.064	0.064	0.000	0.000	0.000	0.000
294	A	295	PRO	0	-0.031	-0.013	34.159	0.163	0.163	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.002	0.011	28.818	-0.229	-0.229	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.009	0.016	32.153	0.176	0.176	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.004	-0.013	25.091	0.021	0.021	0.000	0.000	0.000	0.000
298	A	299	GLN	0	0.012	0.001	28.322	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.028	0.027	24.455	0.162	0.162	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.049	-0.026	25.429	-0.058	-0.058	0.000	0.000	0.000	0.000
301	A	302	SER	0	0.046	0.015	22.941	0.024	0.024	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.022	0.011	25.857	-0.156	-0.156	0.000	0.000	0.000	0.000
303	A	304	HIS	1	0.889	0.937	23.408	-11.073	-11.073	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.078	0.032	28.507	-0.504	-0.504	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.923	-0.968	28.255	9.943	9.943	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.841	-0.909	29.869	9.409	9.409	0.000	0.000	0.000	0.000
307	A	308	LEU	0	0.008	0.022	32.900	-0.308	-0.308	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.036	-0.017	34.864	-0.275	-0.275	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.860	0.909	31.151	-9.190	-9.190	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.810	-0.853	36.684	7.545	7.545	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.831	0.899	39.045	-7.730	-7.730	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.039	-0.006	40.578	-0.192	-0.192	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.040	-0.005	41.049	-0.185	-0.185	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.009	-0.018	43.024	-0.066	-0.066	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.062	-0.041	43.665	-0.230	-0.230	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.020	-0.021	40.774	0.026	0.026	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.822	-0.901	42.351	6.765	6.765	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.088	-0.072	39.038	0.004	0.004	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.024	-0.006	41.946	-0.138	-0.138	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.020	0.009	41.897	0.131	0.131	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.016	0.013	43.834	-0.098	-0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)