FMO DATABASE

FMODB ID: 2NMZR

Calculation Name: 3MGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MGG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PVL4

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	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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3133914.307279
FMO2-HF: Nuclear repulsion	3036996.83814
FMO2-HF: Total energy	-96917.46914
FMO2-MP2: Total energy	-97200.130924

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:21:GLU)

Summations of interaction energy for fragment #1(A:21: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.
-25.684	-22.223	21.634	-11.705	-13.392	0.089

Interaction energy analysis for fragmet #1(A:21:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.733 / q_NPA : -0.852

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	23	LEU	0	-0.002	-0.016	1.769	-38.729	-39.635	14.179	-6.312	-6.961	0.090
4	A	24	GLU	-1	-0.910	-0.943	1.868	13.535	14.645	7.245	-4.112	-4.244	-0.011
5	A	25	LYS	1	0.979	0.982	3.714	-40.366	-39.906	0.004	-0.177	-0.288	0.001
6	A	26	LEU	0	-0.028	-0.006	5.691	-5.928	-5.928	0.000	0.000	0.000	0.000
7	A	27	LEU	0	0.004	0.010	7.492	-5.507	-5.507	0.000	0.000	0.000	0.000
8	A	28	HIS	0	0.057	0.026	6.664	-5.429	-5.429	0.000	0.000	0.000	0.000
9	A	29	HIS	0	-0.075	-0.035	8.288	-3.815	-3.815	0.000	0.000	0.000	0.000
10	A	30	ASP	-1	-0.757	-0.834	9.436	20.954	20.954	0.000	0.000	0.000	0.000
11	A	31	THR	0	-0.061	-0.028	11.424	-1.256	-1.256	0.000	0.000	0.000	0.000
12	A	32	VAL	0	0.000	0.012	13.245	0.175	0.175	0.000	0.000	0.000	0.000
13	A	33	TYR	0	-0.023	-0.018	15.426	-0.516	-0.516	0.000	0.000	0.000	0.000
14	A	34	PRO	0	-0.021	-0.023	18.838	0.017	0.017	0.000	0.000	0.000	0.000
15	A	35	PRO	0	0.039	0.007	21.159	0.042	0.042	0.000	0.000	0.000	0.000
16	A	36	GLY	0	-0.012	0.000	22.352	-0.406	-0.406	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.060	-0.011	21.672	-0.302	-0.302	0.000	0.000	0.000	0.000
18	A	38	LYS	1	0.838	0.901	22.433	-9.733	-9.733	0.000	0.000	0.000	0.000
19	A	39	VAL	0	-0.010	-0.013	18.348	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.008	0.005	21.524	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	41	GLU	-1	-0.779	-0.855	14.766	17.872	17.872	0.000	0.000	0.000	0.000
22	A	42	ALA	0	-0.018	-0.030	19.009	-0.320	-0.320	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.032	0.001	19.507	-0.588	-0.588	0.000	0.000	0.000	0.000
24	A	44	CYS	0	-0.060	-0.004	16.589	0.448	0.448	0.000	0.000	0.000	0.000
25	A	45	GLY	0	0.059	0.046	16.210	0.991	0.991	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.024	-0.027	14.455	-0.451	-0.451	0.000	0.000	0.000	0.000
27	A	47	GLY	0	0.053	0.025	14.967	0.029	0.029	0.000	0.000	0.000	0.000
28	A	48	ALA	0	-0.059	-0.020	10.494	0.477	0.477	0.000	0.000	0.000	0.000
29	A	49	GLN	0	0.043	0.003	8.667	0.311	0.311	0.000	0.000	0.000	0.000
30	A	50	THR	0	0.031	-0.011	10.867	0.277	0.277	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.032	-0.014	8.889	-0.580	-0.580	0.000	0.000	0.000	0.000
32	A	52	ILE	0	-0.019	0.001	6.093	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	53	LEU	0	-0.011	0.000	8.490	-0.686	-0.686	0.000	0.000	0.000	0.000
34	A	54	ALA	0	0.042	-0.001	11.883	-0.738	-0.738	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.869	0.940	7.718	-24.206	-24.206	0.000	0.000	0.000	0.000
36	A	56	ASN	0	-0.024	-0.010	8.143	-0.305	-0.305	0.000	0.000	0.000	0.000
37	A	57	ASN	0	-0.056	-0.031	11.571	-1.395	-1.395	0.000	0.000	0.000	0.000
38	A	58	PRO	0	0.024	0.012	14.474	-0.578	-0.578	0.000	0.000	0.000	0.000
39	A	59	ASP	-1	-0.913	-0.956	16.881	12.308	12.308	0.000	0.000	0.000	0.000
40	A	60	ALA	0	-0.011	0.017	18.360	-0.550	-0.550	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.852	-0.921	20.147	10.499	10.499	0.000	0.000	0.000	0.000
42	A	62	ILE	0	0.014	0.022	15.642	-0.126	-0.126	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.047	-0.015	19.949	-0.457	-0.457	0.000	0.000	0.000	0.000
44	A	64	SER	0	-0.012	-0.033	17.467	0.212	0.212	0.000	0.000	0.000	0.000
45	A	65	ILE	0	-0.029	-0.010	20.386	-0.523	-0.523	0.000	0.000	0.000	0.000
46	A	66	ASP	-1	-0.747	-0.880	21.304	14.312	14.312	0.000	0.000	0.000	0.000
47	A	67	ILE	0	0.041	0.023	23.158	-0.559	-0.559	0.000	0.000	0.000	0.000
48	A	68	SER	0	-0.001	0.004	24.612	-0.703	-0.703	0.000	0.000	0.000	0.000
49	A	69	PRO	0	0.041	0.001	24.543	0.415	0.415	0.000	0.000	0.000	0.000
50	A	70	GLU	-1	-0.869	-0.916	24.674	11.892	11.892	0.000	0.000	0.000	0.000
51	A	71	SER	0	-0.048	-0.030	20.528	0.444	0.444	0.000	0.000	0.000	0.000
52	A	72	LEU	0	0.006	0.001	20.175	0.533	0.533	0.000	0.000	0.000	0.000
53	A	73	GLU	-1	-0.931	-0.950	21.339	11.609	11.609	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.852	0.912	18.419	-12.731	-12.731	0.000	0.000	0.000	0.000
55	A	75	ALA	0	-0.009	0.016	16.738	0.835	0.835	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.829	0.888	17.110	-12.308	-12.308	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.904	-0.961	18.558	13.783	13.783	0.000	0.000	0.000	0.000
58	A	78	ASN	0	-0.058	-0.029	11.184	0.430	0.430	0.000	0.000	0.000	0.000
59	A	79	THR	0	0.050	0.003	13.989	0.778	0.778	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.807	-0.858	15.909	13.142	13.142	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.866	0.937	12.911	-18.234	-18.234	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.038	-0.030	10.414	1.685	1.685	0.000	0.000	0.000	0.000
63	A	83	GLY	0	-0.003	0.005	13.707	0.051	0.051	0.000	0.000	0.000	0.000
64	A	84	ILE	0	-0.024	0.001	12.196	-0.561	-0.561	0.000	0.000	0.000	0.000
65	A	85	LYS	1	0.838	0.897	16.740	-12.988	-12.988	0.000	0.000	0.000	0.000
66	A	86	ASN	0	-0.044	-0.013	16.928	-0.216	-0.216	0.000	0.000	0.000	0.000
67	A	87	VAL	0	0.032	0.025	16.382	0.099	0.099	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.892	0.946	19.809	-11.038	-11.038	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.062	0.022	16.605	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.021	-0.010	22.483	-0.528	-0.528	0.000	0.000	0.000	0.000
71	A	91	GLN	0	-0.048	-0.032	24.863	0.165	0.165	0.000	0.000	0.000	0.000
72	A	92	ALA	0	-0.006	-0.008	26.751	-0.351	-0.351	0.000	0.000	0.000	0.000
73	A	93	ASN	0	0.034	0.005	27.353	0.579	0.579	0.000	0.000	0.000	0.000
74	A	94	ILE	0	0.057	0.035	23.708	-0.281	-0.281	0.000	0.000	0.000	0.000
75	A	95	PHE	0	-0.023	-0.004	27.973	-0.196	-0.196	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.061	-0.036	31.286	-0.341	-0.341	0.000	0.000	0.000	0.000
77	A	97	LEU	0	0.000	0.021	27.037	0.007	0.007	0.000	0.000	0.000	0.000
78	A	98	PRO	0	-0.004	0.003	29.735	-0.251	-0.251	0.000	0.000	0.000	0.000
79	A	99	PHE	0	-0.018	-0.012	26.585	-0.147	-0.147	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.890	-0.940	31.780	8.238	8.238	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.802	-0.888	32.335	9.095	9.095	0.000	0.000	0.000	0.000
82	A	102	SER	0	-0.100	-0.063	31.608	-0.157	-0.157	0.000	0.000	0.000	0.000
83	A	103	SER	0	-0.003	-0.002	30.390	0.017	0.017	0.000	0.000	0.000	0.000
84	A	104	PHE	0	-0.004	-0.011	24.550	0.088	0.088	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.827	-0.900	24.466	10.391	10.391	0.000	0.000	0.000	0.000
86	A	106	HIS	0	0.034	0.027	21.268	0.169	0.169	0.000	0.000	0.000	0.000
87	A	107	ILE	0	-0.004	0.003	21.762	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	108	PHE	0	0.014	0.003	12.224	0.298	0.298	0.000	0.000	0.000	0.000
89	A	109	VAL	0	0.003	-0.005	17.754	-0.444	-0.444	0.000	0.000	0.000	0.000
90	A	110	CYS	0	-0.032	-0.014	12.801	1.410	1.410	0.000	0.000	0.000	0.000
91	A	111	PHE	0	0.009	0.016	10.228	0.540	0.540	0.000	0.000	0.000	0.000
92	A	112	VAL	0	-0.015	-0.012	16.299	-0.685	-0.685	0.000	0.000	0.000	0.000
93	A	113	LEU	0	-0.035	-0.035	20.072	-0.887	-0.887	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.852	-0.926	16.198	18.503	18.503	0.000	0.000	0.000	0.000
95	A	115	HIS	0	-0.026	0.004	17.844	-1.016	-1.016	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.028	-0.010	22.924	-0.699	-0.699	0.000	0.000	0.000	0.000
97	A	117	GLN	0	0.020	0.007	26.052	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	118	SER	0	-0.032	-0.024	28.814	-0.276	-0.276	0.000	0.000	0.000	0.000
99	A	119	PRO	0	0.025	0.019	25.051	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.734	-0.866	26.922	10.516	10.516	0.000	0.000	0.000	0.000
101	A	121	GLU	-1	-0.803	-0.908	29.505	9.326	9.326	0.000	0.000	0.000	0.000
102	A	122	ALA	0	-0.021	0.003	26.507	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	123	LEU	0	0.003	0.005	23.703	0.089	0.089	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.787	0.865	27.414	-9.610	-9.610	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.079	-0.051	29.593	-0.304	-0.304	0.000	0.000	0.000	0.000
106	A	126	LEU	0	0.021	0.001	23.687	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	127	LYS	1	0.813	0.900	27.647	-9.741	-9.741	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.791	0.893	29.556	-9.161	-9.161	0.000	0.000	0.000	0.000
109	A	129	VAL	0	0.046	0.020	27.554	-0.187	-0.187	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.036	0.028	25.580	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.862	0.923	28.464	-10.390	-10.390	0.000	0.000	0.000	0.000
112	A	132	PRO	0	0.005	-0.014	29.783	0.244	0.244	0.000	0.000	0.000	0.000
113	A	133	GLY	0	-0.029	-0.009	30.373	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	134	GLY	0	0.024	0.023	26.558	0.269	0.269	0.000	0.000	0.000	0.000
115	A	135	THR	0	-0.076	-0.065	22.285	0.058	0.058	0.000	0.000	0.000	0.000
116	A	136	ILE	0	0.026	0.020	22.056	0.052	0.052	0.000	0.000	0.000	0.000
117	A	137	THR	0	-0.035	-0.023	16.236	0.237	0.237	0.000	0.000	0.000	0.000
118	A	138	VAL	0	0.008	0.003	18.315	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	139	ILE	0	0.025	0.006	11.728	0.407	0.407	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.732	-0.865	15.535	16.870	16.870	0.000	0.000	0.000	0.000
121	A	141	GLY	0	0.065	0.032	14.159	1.131	1.131	0.000	0.000	0.000	0.000
122	A	142	ASP	-1	-0.779	-0.867	15.025	14.566	14.566	0.000	0.000	0.000	0.000
123	A	143	HIS	0	0.122	0.080	15.184	1.163	1.163	0.000	0.000	0.000	0.000
124	A	144	GLY	0	0.009	0.016	17.591	-0.256	-0.256	0.000	0.000	0.000	0.000
125	A	145	SER	0	-0.070	-0.056	16.072	-0.217	-0.217	0.000	0.000	0.000	0.000
126	A	146	CYS	0	-0.069	-0.013	15.418	1.301	1.301	0.000	0.000	0.000	0.000
127	A	147	TYR	0	-0.019	-0.011	15.967	-1.345	-1.345	0.000	0.000	0.000	0.000
128	A	148	PHE	0	-0.017	-0.015	15.860	1.387	1.387	0.000	0.000	0.000	0.000
129	A	149	HIS	1	0.824	0.917	17.530	-16.631	-16.631	0.000	0.000	0.000	0.000
130	A	150	PRO	0	0.059	0.008	18.421	0.834	0.834	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.788	-0.868	21.117	15.089	15.089	0.000	0.000	0.000	0.000
132	A	152	GLY	0	-0.041	-0.018	22.250	-0.715	-0.715	0.000	0.000	0.000	0.000
133	A	153	LYS	1	0.988	0.979	23.500	-10.579	-10.579	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.764	0.873	25.604	-11.145	-11.145	0.000	0.000	0.000	0.000
135	A	155	ALA	0	0.038	0.023	20.176	0.092	0.092	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.023	-0.012	21.374	0.351	0.351	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.874	-0.927	22.859	11.174	11.174	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.055	0.026	22.025	-0.164	-0.164	0.000	0.000	0.000	0.000
139	A	159	TRP	0	0.006	0.001	14.458	0.411	0.411	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.019	-0.028	20.596	0.382	0.382	0.000	0.000	0.000	0.000
141	A	161	CYS	0	-0.094	-0.045	23.642	-0.570	-0.570	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.044	0.034	16.859	-0.375	-0.375	0.000	0.000	0.000	0.000
143	A	163	ILE	0	-0.010	0.004	20.731	-0.262	-0.262	0.000	0.000	0.000	0.000
144	A	164	ARG	1	0.911	0.959	22.664	-11.033	-11.033	0.000	0.000	0.000	0.000
145	A	165	VAL	0	0.014	0.004	23.961	-0.557	-0.557	0.000	0.000	0.000	0.000
146	A	166	GLN	0	-0.028	-0.030	18.979	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	167	ALA	0	0.030	0.019	23.777	-0.313	-0.313	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.056	-0.034	26.693	-0.618	-0.618	0.000	0.000	0.000	0.000
149	A	169	MET	0	-0.023	0.004	25.787	-0.635	-0.635	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.798	0.905	27.688	-10.367	-10.367	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.077	0.056	23.974	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	172	ASN	0	-0.045	-0.059	23.102	-0.240	-0.240	0.000	0.000	0.000	0.000
153	A	173	SER	0	0.080	0.035	19.267	0.121	0.121	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.065	-0.020	19.268	0.812	0.812	0.000	0.000	0.000	0.000
155	A	175	VAL	0	0.036	0.022	19.781	-0.262	-0.262	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.033	0.027	18.125	-0.210	-0.210	0.000	0.000	0.000	0.000
157	A	177	ARG	1	0.772	0.848	19.000	-14.984	-14.984	0.000	0.000	0.000	0.000
158	A	178	GLN	0	-0.036	-0.018	21.632	-0.447	-0.447	0.000	0.000	0.000	0.000
159	A	179	ILE	0	0.031	0.017	18.274	-0.579	-0.579	0.000	0.000	0.000	0.000
160	A	180	TYR	0	0.016	0.009	22.841	-0.485	-0.485	0.000	0.000	0.000	0.000
161	A	181	PRO	0	0.000	-0.002	25.408	-0.320	-0.320	0.000	0.000	0.000	0.000
162	A	182	LEU	0	0.053	0.037	24.413	-0.311	-0.311	0.000	0.000	0.000	0.000
163	A	183	LEU	0	0.010	0.027	22.936	-0.230	-0.230	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.042	-0.028	27.428	-0.390	-0.390	0.000	0.000	0.000	0.000
165	A	185	GLU	-1	-0.993	-0.991	30.715	9.713	9.713	0.000	0.000	0.000	0.000
166	A	186	SER	0	0.001	-0.007	28.919	-0.284	-0.284	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.014	0.019	31.562	-0.203	-0.203	0.000	0.000	0.000	0.000
168	A	188	PHE	0	-0.043	-0.026	26.846	-0.173	-0.173	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.796	-0.867	29.994	9.338	9.338	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.820	0.880	27.905	-9.490	-9.490	0.000	0.000	0.000	0.000
171	A	191	ILE	0	-0.006	0.031	25.597	0.395	0.395	0.000	0.000	0.000	0.000
172	A	192	ARG	1	0.831	0.916	18.554	-16.018	-16.018	0.000	0.000	0.000	0.000
173	A	193	VAL	0	0.014	-0.010	20.009	0.255	0.255	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.790	-0.860	16.408	17.956	17.956	0.000	0.000	0.000	0.000
175	A	195	PRO	0	0.015	-0.002	16.005	0.639	0.639	0.000	0.000	0.000	0.000
176	A	196	ARG	1	0.693	0.804	10.823	-23.677	-23.677	0.000	0.000	0.000	0.000
177	A	197	MET	0	-0.020	-0.009	10.783	1.560	1.560	0.000	0.000	0.000	0.000
178	A	198	VAL	0	0.011	0.014	6.714	2.566	2.566	0.000	0.000	0.000	0.000
179	A	199	TYR	0	-0.023	-0.042	9.090	-3.463	-3.463	0.000	0.000	0.000	0.000
180	A	200	ILE	0	-0.023	0.001	7.792	2.124	2.124	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.715	-0.821	10.323	22.249	22.249	0.000	0.000	0.000	0.000
182	A	202	SER	0	0.042	0.012	11.250	2.220	2.220	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.101	-0.062	12.428	0.089	0.089	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.765	0.880	7.204	-28.576	-28.576	0.000	0.000	0.000	0.000
185	A	205	PRO	0	0.058	0.022	7.403	3.904	3.904	0.000	0.000	0.000	0.000
186	A	206	GLU	-1	-0.865	-0.941	3.617	40.563	41.139	0.033	-0.192	-0.418	0.001
187	A	207	LEU	0	-0.010	0.002	3.170	1.411	3.374	0.176	-0.892	-1.248	0.008
188	A	208	VAL	0	0.002	0.002	5.057	-4.505	-4.453	-0.001	-0.004	-0.047	0.000
189	A	209	ASP	-1	-0.807	-0.882	6.844	31.137	31.137	0.000	0.000	0.000	0.000
190	A	210	GLY	0	0.035	0.013	4.320	-2.869	-2.858	-0.001	-0.012	0.003	0.000
191	A	211	PHE	0	-0.001	-0.008	5.000	-2.899	-2.704	-0.001	-0.004	-0.189	0.000
192	A	212	ILE	0	-0.008	-0.001	6.556	-4.690	-4.690	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.021	-0.001	10.193	-2.365	-2.365	0.000	0.000	0.000	0.000
194	A	214	LYS	1	0.784	0.877	7.590	-32.830	-32.830	0.000	0.000	0.000	0.000
195	A	215	THR	0	-0.036	-0.011	7.170	0.109	0.109	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.049	-0.026	9.757	-3.115	-3.115	0.000	0.000	0.000	0.000
197	A	217	ILE	0	0.008	0.010	12.137	-1.970	-1.970	0.000	0.000	0.000	0.000
198	A	218	PRO	0	0.028	0.012	12.524	-1.596	-1.596	0.000	0.000	0.000	0.000
199	A	219	MET	0	-0.027	0.003	12.358	-1.679	-1.679	0.000	0.000	0.000	0.000
200	A	220	VAL	0	-0.016	-0.004	15.590	-1.321	-1.321	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.923	-0.979	18.106	15.178	15.178	0.000	0.000	0.000	0.000
202	A	222	GLY	0	-0.009	0.007	18.547	-0.882	-0.882	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.017	-0.006	19.940	-0.735	-0.735	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.803	0.912	22.669	-12.790	-12.790	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.826	-0.906	24.573	10.301	10.301	0.000	0.000	0.000	0.000
206	A	226	GLN	0	0.030	-0.017	26.236	-0.233	-0.233	0.000	0.000	0.000	0.000
207	A	227	SER	0	-0.010	-0.032	25.105	-0.386	-0.386	0.000	0.000	0.000	0.000
208	A	228	LEU	0	-0.043	-0.014	27.798	-0.428	-0.428	0.000	0.000	0.000	0.000
209	A	229	LYS	1	0.817	0.899	30.536	-10.722	-10.722	0.000	0.000	0.000	0.000
210	A	230	MET	0	-0.063	-0.022	29.773	-0.206	-0.206	0.000	0.000	0.000	0.000
211	A	231	GLN	0	-0.055	-0.023	32.528	-0.285	-0.285	0.000	0.000	0.000	0.000
212	A	232	ILE	0	-0.077	-0.025	27.225	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.011	0.004	26.408	0.100	0.100	0.000	0.000	0.000	0.000
214	A	234	LYS	1	0.947	0.972	30.474	-9.191	-9.191	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.724	-0.872	28.732	11.573	11.573	0.000	0.000	0.000	0.000
216	A	236	GLU	-1	-0.911	-0.950	29.329	10.025	10.025	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.879	-0.935	29.359	10.487	10.487	0.000	0.000	0.000	0.000
218	A	238	TRP	0	0.065	0.025	21.667	0.178	0.178	0.000	0.000	0.000	0.000
219	A	239	GLU	-1	-0.844	-0.917	24.692	12.413	12.413	0.000	0.000	0.000	0.000
220	A	240	LYS	1	0.862	0.928	24.893	-10.060	-10.060	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.029	0.006	23.805	0.295	0.295	0.000	0.000	0.000	0.000
222	A	242	ILE	0	0.005	0.002	19.550	0.818	0.818	0.000	0.000	0.000	0.000
223	A	243	GLU	-1	-0.841	-0.895	20.230	13.607	13.607	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.861	-0.943	21.496	13.468	13.468	0.000	0.000	0.000	0.000
225	A	245	LEU	0	0.001	0.000	16.574	0.536	0.536	0.000	0.000	0.000	0.000
226	A	246	HIS	0	-0.008	0.008	16.786	1.800	1.800	0.000	0.000	0.000	0.000
227	A	247	LYS	1	0.831	0.900	17.188	-13.558	-13.558	0.000	0.000	0.000	0.000
228	A	248	THR	0	-0.095	-0.054	15.204	0.583	0.583	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.013	-0.013	13.206	1.421	1.421	0.000	0.000	0.000	0.000
230	A	250	GLU	-1	-0.926	-0.943	14.170	17.548	17.548	0.000	0.000	0.000	0.000
231	A	251	HIS	0	0.015	-0.006	16.563	1.325	1.325	0.000	0.000	0.000	0.000
232	A	252	GLY	0	-0.060	-0.019	17.859	-0.921	-0.921	0.000	0.000	0.000	0.000
233	A	253	GLY	0	-0.004	0.012	17.082	-0.739	-0.739	0.000	0.000	0.000	0.000
234	A	254	THR	0	-0.071	-0.057	14.369	0.670	0.670	0.000	0.000	0.000	0.000
235	A	255	PHE	0	0.077	0.020	11.359	-1.017	-1.017	0.000	0.000	0.000	0.000
236	A	256	CYS	0	-0.039	-0.005	12.276	1.929	1.929	0.000	0.000	0.000	0.000
237	A	257	TYR	0	0.051	-0.006	10.764	-1.124	-1.124	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.020	-0.012	11.800	1.912	1.912	0.000	0.000	0.000	0.000
239	A	259	PHE	0	0.031	0.034	8.265	-1.069	-1.069	0.000	0.000	0.000	0.000
240	A	260	PHE	0	-0.018	-0.008	12.979	-0.471	-0.471	0.000	0.000	0.000	0.000
241	A	261	LYS	1	0.802	0.878	12.179	-21.945	-21.945	0.000	0.000	0.000	0.000
242	A	262	GLY	0	0.003	-0.003	16.437	-0.723	-0.723	0.000	0.000	0.000	0.000
243	A	263	TRP	0	-0.025	-0.009	16.088	0.268	0.268	0.000	0.000	0.000	0.000
244	A	264	GLY	0	0.060	0.027	21.818	-0.360	-0.360	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.053	-0.023	25.038	0.187	0.187	0.000	0.000	0.000	0.000
246	A	266	LYS	1	0.799	0.881	27.607	-9.773	-9.773	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:GLU)