FMO DATABASE

FMODB ID: 76K8K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3126005.206717
FMO2-HF: Nuclear repulsion	3029087.971609
FMO2-HF: Total energy	-96917.235108
FMO2-MP2: Total energy	-97199.904661

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.
-23.716	-18.562	21.613	-12.557	-14.208	0.102

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 : -0.739 / q_NPA : -0.857

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	0.007	0.001	1.827	-37.695	-36.873	13.657	-6.977	-7.502	0.098
4	A	24	GLU	-1	-0.913	-0.950	1.808	14.861	15.410	7.598	-4.055	-4.093	-0.008
5	A	25	LYS	1	0.954	0.969	3.411	-40.629	-39.871	0.003	-0.338	-0.423	0.001
6	A	26	LEU	0	-0.028	-0.012	5.172	-6.372	-6.206	-0.001	-0.008	-0.156	0.000
7	A	27	LEU	0	-0.012	-0.012	7.371	-5.720	-5.720	0.000	0.000	0.000	0.000
8	A	28	HIS	0	0.038	0.021	6.659	-5.259	-5.259	0.000	0.000	0.000	0.000
9	A	29	HIS	0	-0.066	-0.028	7.949	-3.880	-3.880	0.000	0.000	0.000	0.000
10	A	30	ASP	-1	-0.767	-0.850	9.039	20.872	20.872	0.000	0.000	0.000	0.000
11	A	31	THR	0	-0.050	-0.013	11.252	-1.117	-1.117	0.000	0.000	0.000	0.000
12	A	32	VAL	0	-0.001	0.003	12.685	0.412	0.412	0.000	0.000	0.000	0.000
13	A	33	TYR	0	-0.040	-0.023	14.986	-0.425	-0.425	0.000	0.000	0.000	0.000
14	A	34	PRO	0	-0.022	-0.018	18.485	0.024	0.024	0.000	0.000	0.000	0.000
15	A	35	PRO	0	0.025	0.002	21.031	0.111	0.111	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.003	0.000	21.965	-0.421	-0.421	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.063	-0.010	21.234	-0.309	-0.309	0.000	0.000	0.000	0.000
18	A	38	LYS	1	0.831	0.897	22.273	-9.801	-9.801	0.000	0.000	0.000	0.000
19	A	39	VAL	0	-0.002	-0.011	18.168	-0.077	-0.077	0.000	0.000	0.000	0.000
20	A	40	LEU	0	-0.007	0.016	21.390	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	41	GLU	-1	-0.812	-0.871	15.172	17.980	17.980	0.000	0.000	0.000	0.000
22	A	42	ALA	0	-0.028	-0.032	19.340	-0.306	-0.306	0.000	0.000	0.000	0.000
23	A	43	GLY	0	0.057	0.020	19.708	-0.612	-0.612	0.000	0.000	0.000	0.000
24	A	44	CYS	0	-0.056	0.001	17.061	0.472	0.472	0.000	0.000	0.000	0.000
25	A	45	GLY	0	0.053	0.045	16.804	1.025	1.025	0.000	0.000	0.000	0.000
26	A	46	ILE	0	-0.013	-0.026	14.437	-0.550	-0.550	0.000	0.000	0.000	0.000
27	A	47	GLY	0	0.032	0.009	15.159	0.114	0.114	0.000	0.000	0.000	0.000
28	A	48	ALA	0	-0.065	-0.029	10.545	0.593	0.593	0.000	0.000	0.000	0.000
29	A	49	GLN	0	0.045	-0.003	9.057	0.502	0.502	0.000	0.000	0.000	0.000
30	A	50	THR	0	0.036	0.004	11.183	-0.038	-0.038	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.036	-0.023	9.213	-0.548	-0.548	0.000	0.000	0.000	0.000
32	A	52	ILE	0	-0.019	0.001	6.276	-0.382	-0.382	0.000	0.000	0.000	0.000
33	A	53	LEU	0	0.004	0.009	8.642	-0.696	-0.696	0.000	0.000	0.000	0.000
34	A	54	ALA	0	0.029	-0.006	11.812	-0.866	-0.866	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.879	0.941	8.184	-23.595	-23.595	0.000	0.000	0.000	0.000
36	A	56	ASN	0	-0.027	-0.005	7.914	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	57	ASN	0	-0.075	-0.027	11.349	-1.404	-1.404	0.000	0.000	0.000	0.000
38	A	58	PRO	0	0.033	0.011	14.231	-0.535	-0.535	0.000	0.000	0.000	0.000
39	A	59	ASP	-1	-0.887	-0.940	16.691	12.065	12.065	0.000	0.000	0.000	0.000
40	A	60	ALA	0	-0.039	0.006	18.130	-0.517	-0.517	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.832	-0.898	20.056	10.409	10.409	0.000	0.000	0.000	0.000
42	A	62	ILE	0	0.015	0.007	16.006	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.042	-0.010	20.356	-0.462	-0.462	0.000	0.000	0.000	0.000
44	A	64	SER	0	-0.008	-0.032	17.844	0.111	0.111	0.000	0.000	0.000	0.000
45	A	65	ILE	0	-0.019	-0.010	20.812	-0.517	-0.517	0.000	0.000	0.000	0.000
46	A	66	ASP	-1	-0.762	-0.903	21.710	14.433	14.433	0.000	0.000	0.000	0.000
47	A	67	ILE	0	0.027	0.016	23.783	-0.526	-0.526	0.000	0.000	0.000	0.000
48	A	68	SER	0	0.000	0.004	24.399	-0.702	-0.702	0.000	0.000	0.000	0.000
49	A	69	PRO	0	0.052	0.009	25.059	0.385	0.385	0.000	0.000	0.000	0.000
50	A	70	GLU	-1	-0.834	-0.903	24.871	11.887	11.887	0.000	0.000	0.000	0.000
51	A	71	SER	0	-0.056	-0.028	20.811	0.327	0.327	0.000	0.000	0.000	0.000
52	A	72	LEU	0	0.019	0.005	20.755	0.563	0.563	0.000	0.000	0.000	0.000
53	A	73	GLU	-1	-0.944	-0.956	21.973	11.694	11.694	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.867	0.920	19.004	-12.820	-12.820	0.000	0.000	0.000	0.000
55	A	75	ALA	0	-0.010	0.009	17.184	0.751	0.751	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.887	0.949	17.535	-12.115	-12.115	0.000	0.000	0.000	0.000
57	A	77	GLU	-1	-0.904	-0.952	19.220	13.623	13.623	0.000	0.000	0.000	0.000
58	A	78	ASN	0	-0.034	-0.011	11.781	0.365	0.365	0.000	0.000	0.000	0.000
59	A	79	THR	0	0.057	0.016	14.542	0.672	0.672	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.851	-0.916	15.993	12.775	12.775	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.867	0.944	13.465	-18.329	-18.329	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.060	-0.042	10.712	1.466	1.466	0.000	0.000	0.000	0.000
63	A	83	GLY	0	-0.013	0.001	13.966	0.094	0.094	0.000	0.000	0.000	0.000
64	A	84	ILE	0	-0.029	0.001	12.598	-0.319	-0.319	0.000	0.000	0.000	0.000
65	A	85	LYS	1	0.853	0.905	16.966	-12.835	-12.835	0.000	0.000	0.000	0.000
66	A	86	ASN	0	-0.050	-0.021	17.135	-0.233	-0.233	0.000	0.000	0.000	0.000
67	A	87	VAL	0	0.030	0.028	16.664	0.068	0.068	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.895	0.951	20.081	-10.930	-10.930	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.044	0.011	17.367	0.084	0.084	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.028	-0.017	23.225	-0.515	-0.515	0.000	0.000	0.000	0.000
71	A	91	GLN	0	-0.044	-0.026	25.551	0.135	0.135	0.000	0.000	0.000	0.000
72	A	92	ALA	0	-0.007	-0.014	27.271	-0.389	-0.389	0.000	0.000	0.000	0.000
73	A	93	ASN	0	0.038	0.015	27.653	0.595	0.595	0.000	0.000	0.000	0.000
74	A	94	ILE	0	0.059	0.026	24.003	-0.268	-0.268	0.000	0.000	0.000	0.000
75	A	95	PHE	0	-0.012	0.001	28.466	-0.136	-0.136	0.000	0.000	0.000	0.000
76	A	96	SER	0	-0.066	-0.037	31.845	-0.330	-0.330	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.013	0.013	27.602	0.006	0.006	0.000	0.000	0.000	0.000
78	A	98	PRO	0	0.001	0.003	30.279	-0.255	-0.255	0.000	0.000	0.000	0.000
79	A	99	PHE	0	-0.023	-0.019	27.198	-0.166	-0.166	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.893	-0.931	32.125	8.259	8.259	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.795	-0.891	32.629	9.025	9.025	0.000	0.000	0.000	0.000
82	A	102	SER	0	-0.113	-0.068	31.629	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	103	SER	0	0.013	-0.007	30.619	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	104	PHE	0	-0.006	0.001	24.939	0.130	0.130	0.000	0.000	0.000	0.000
85	A	105	ASP	-1	-0.833	-0.904	24.391	10.384	10.384	0.000	0.000	0.000	0.000
86	A	106	HIS	0	0.026	0.021	21.074	0.222	0.222	0.000	0.000	0.000	0.000
87	A	107	ILE	0	-0.003	0.003	21.859	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	108	PHE	0	0.010	-0.002	12.371	0.271	0.271	0.000	0.000	0.000	0.000
89	A	109	VAL	0	0.001	-0.018	18.362	-0.290	-0.290	0.000	0.000	0.000	0.000
90	A	110	CYS	0	-0.036	-0.010	13.316	1.299	1.299	0.000	0.000	0.000	0.000
91	A	111	PHE	0	0.017	0.016	10.240	0.436	0.436	0.000	0.000	0.000	0.000
92	A	112	VAL	0	-0.017	-0.014	16.271	-0.705	-0.705	0.000	0.000	0.000	0.000
93	A	113	LEU	0	-0.034	-0.040	19.996	-0.855	-0.855	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.867	-0.921	16.233	18.218	18.218	0.000	0.000	0.000	0.000
95	A	115	HIS	0	-0.007	0.009	17.994	-1.161	-1.161	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.053	-0.012	22.959	-0.744	-0.744	0.000	0.000	0.000	0.000
97	A	117	GLN	0	0.035	0.017	25.951	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	118	SER	0	-0.038	-0.029	28.899	-0.238	-0.238	0.000	0.000	0.000	0.000
99	A	119	PRO	0	0.017	0.005	25.132	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	120	GLU	-1	-0.726	-0.861	27.044	10.539	10.539	0.000	0.000	0.000	0.000
101	A	121	GLU	-1	-0.801	-0.905	29.510	9.262	9.262	0.000	0.000	0.000	0.000
102	A	122	ALA	0	-0.019	0.004	26.936	-0.121	-0.121	0.000	0.000	0.000	0.000
103	A	123	LEU	0	-0.011	-0.003	24.081	0.080	0.080	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.777	0.863	27.724	-9.627	-9.627	0.000	0.000	0.000	0.000
105	A	125	SER	0	-0.076	-0.051	30.013	-0.349	-0.349	0.000	0.000	0.000	0.000
106	A	126	LEU	0	0.012	-0.003	24.068	-0.119	-0.119	0.000	0.000	0.000	0.000
107	A	127	LYS	1	0.818	0.917	28.020	-9.819	-9.819	0.000	0.000	0.000	0.000
108	A	128	LYS	1	0.818	0.909	29.547	-9.032	-9.032	0.000	0.000	0.000	0.000
109	A	129	VAL	0	0.032	0.026	27.802	-0.241	-0.241	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.034	0.026	25.581	0.056	0.056	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.856	0.917	28.555	-10.363	-10.363	0.000	0.000	0.000	0.000
112	A	132	PRO	0	-0.001	-0.009	29.778	0.262	0.262	0.000	0.000	0.000	0.000
113	A	133	GLY	0	-0.012	-0.002	30.174	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	134	GLY	0	0.010	0.014	26.524	0.246	0.246	0.000	0.000	0.000	0.000
115	A	135	THR	0	-0.071	-0.069	22.042	0.122	0.122	0.000	0.000	0.000	0.000
116	A	136	ILE	0	0.025	0.022	22.093	0.070	0.070	0.000	0.000	0.000	0.000
117	A	137	THR	0	-0.039	-0.029	16.047	0.259	0.259	0.000	0.000	0.000	0.000
118	A	138	VAL	0	0.001	0.003	18.596	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	139	ILE	0	0.035	0.011	12.045	0.361	0.361	0.000	0.000	0.000	0.000
120	A	140	GLU	-1	-0.737	-0.866	15.596	16.944	16.944	0.000	0.000	0.000	0.000
121	A	141	GLY	0	0.062	0.030	13.985	0.871	0.871	0.000	0.000	0.000	0.000
122	A	142	ASP	-1	-0.737	-0.840	14.573	14.500	14.500	0.000	0.000	0.000	0.000
123	A	143	HIS	0	0.099	0.062	14.849	1.003	1.003	0.000	0.000	0.000	0.000
124	A	144	GLY	0	-0.010	-0.002	17.405	-0.237	-0.237	0.000	0.000	0.000	0.000
125	A	145	SER	0	-0.097	-0.059	15.704	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	146	CYS	0	-0.077	-0.024	15.183	1.114	1.114	0.000	0.000	0.000	0.000
127	A	147	TYR	0	0.001	0.011	16.075	-1.199	-1.199	0.000	0.000	0.000	0.000
128	A	148	PHE	0	-0.022	-0.021	15.721	1.275	1.275	0.000	0.000	0.000	0.000
129	A	149	HIS	1	0.813	0.916	17.473	-16.579	-16.579	0.000	0.000	0.000	0.000
130	A	150	PRO	0	0.070	0.004	18.307	0.858	0.858	0.000	0.000	0.000	0.000
131	A	151	GLU	-1	-0.802	-0.878	20.803	15.032	15.032	0.000	0.000	0.000	0.000
132	A	152	GLY	0	-0.014	0.005	22.215	-0.761	-0.761	0.000	0.000	0.000	0.000
133	A	153	LYS	1	0.978	0.961	23.757	-10.473	-10.473	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.771	0.872	25.545	-11.220	-11.220	0.000	0.000	0.000	0.000
135	A	155	ALA	0	0.034	0.024	20.164	0.111	0.111	0.000	0.000	0.000	0.000
136	A	156	ILE	0	-0.024	-0.016	21.197	0.414	0.414	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.875	-0.921	22.714	11.236	11.236	0.000	0.000	0.000	0.000
138	A	158	ALA	0	0.056	0.027	21.724	-0.126	-0.126	0.000	0.000	0.000	0.000
139	A	159	TRP	0	0.020	0.010	14.292	0.438	0.438	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.009	-0.022	20.268	0.443	0.443	0.000	0.000	0.000	0.000
141	A	161	CYS	0	-0.085	-0.032	23.167	-0.637	-0.637	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.034	0.026	16.737	-0.403	-0.403	0.000	0.000	0.000	0.000
143	A	163	ILE	0	-0.010	0.004	20.293	-0.234	-0.234	0.000	0.000	0.000	0.000
144	A	164	ARG	1	0.913	0.958	22.357	-11.044	-11.044	0.000	0.000	0.000	0.000
145	A	165	VAL	0	0.003	-0.004	23.932	-0.538	-0.538	0.000	0.000	0.000	0.000
146	A	166	GLN	0	-0.019	-0.022	19.224	-0.086	-0.086	0.000	0.000	0.000	0.000
147	A	167	ALA	0	0.018	0.014	23.814	-0.321	-0.321	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.043	-0.020	26.549	-0.593	-0.593	0.000	0.000	0.000	0.000
149	A	169	MET	0	-0.058	-0.017	25.763	-0.645	-0.645	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.830	0.919	27.639	-10.202	-10.202	0.000	0.000	0.000	0.000
151	A	171	GLY	0	0.090	0.066	24.209	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	172	ASN	0	-0.041	-0.056	23.053	-0.141	-0.141	0.000	0.000	0.000	0.000
153	A	173	SER	0	0.094	0.041	18.839	0.075	0.075	0.000	0.000	0.000	0.000
154	A	174	LEU	0	-0.074	-0.029	18.832	0.971	0.971	0.000	0.000	0.000	0.000
155	A	175	VAL	0	0.029	0.020	19.786	-0.293	-0.293	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.040	0.032	18.104	-0.264	-0.264	0.000	0.000	0.000	0.000
157	A	177	ARG	1	0.803	0.864	19.042	-14.858	-14.858	0.000	0.000	0.000	0.000
158	A	178	GLN	0	-0.059	-0.035	21.419	-0.442	-0.442	0.000	0.000	0.000	0.000
159	A	179	ILE	0	0.037	0.018	18.362	-0.587	-0.587	0.000	0.000	0.000	0.000
160	A	180	TYR	0	0.018	0.008	22.797	-0.501	-0.501	0.000	0.000	0.000	0.000
161	A	181	PRO	0	0.014	-0.005	25.315	-0.328	-0.328	0.000	0.000	0.000	0.000
162	A	182	LEU	0	0.054	0.045	24.193	-0.325	-0.325	0.000	0.000	0.000	0.000
163	A	183	LEU	0	0.017	0.026	22.946	-0.317	-0.317	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.044	-0.038	27.338	-0.408	-0.408	0.000	0.000	0.000	0.000
165	A	185	GLU	-1	-0.985	-0.978	30.452	9.710	9.710	0.000	0.000	0.000	0.000
166	A	186	SER	0	-0.002	-0.003	28.951	-0.238	-0.238	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.024	-0.021	31.566	-0.157	-0.157	0.000	0.000	0.000	0.000
168	A	188	PHE	0	-0.038	-0.014	27.057	-0.117	-0.117	0.000	0.000	0.000	0.000
169	A	189	GLU	-1	-0.804	-0.882	29.748	9.342	9.342	0.000	0.000	0.000	0.000
170	A	190	LYS	1	0.831	0.892	27.670	-9.506	-9.506	0.000	0.000	0.000	0.000
171	A	191	ILE	0	-0.008	0.022	25.300	0.420	0.420	0.000	0.000	0.000	0.000
172	A	192	ARG	1	0.846	0.933	18.580	-15.859	-15.859	0.000	0.000	0.000	0.000
173	A	193	VAL	0	0.012	-0.004	19.893	0.337	0.337	0.000	0.000	0.000	0.000
174	A	194	GLU	-1	-0.811	-0.874	16.487	18.028	18.028	0.000	0.000	0.000	0.000
175	A	195	PRO	0	0.020	0.004	15.915	0.563	0.563	0.000	0.000	0.000	0.000
176	A	196	ARG	1	0.733	0.829	10.820	-23.451	-23.451	0.000	0.000	0.000	0.000
177	A	197	MET	0	-0.021	-0.018	11.332	0.518	0.518	0.000	0.000	0.000	0.000
178	A	198	VAL	0	0.012	0.009	6.399	2.479	2.479	0.000	0.000	0.000	0.000
179	A	199	TYR	0	-0.035	-0.041	8.836	-3.001	-3.001	0.000	0.000	0.000	0.000
180	A	200	ILE	0	-0.024	-0.013	7.599	2.815	2.815	0.000	0.000	0.000	0.000
181	A	201	ASP	-1	-0.698	-0.806	10.288	22.506	22.506	0.000	0.000	0.000	0.000
182	A	202	SER	0	0.055	0.014	11.111	2.222	2.222	0.000	0.000	0.000	0.000
183	A	203	SER	0	-0.116	-0.064	12.387	0.150	0.150	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.787	0.893	7.057	-29.184	-29.184	0.000	0.000	0.000	0.000
185	A	205	PRO	0	0.052	0.017	7.547	3.791	3.791	0.000	0.000	0.000	0.000
186	A	206	GLU	-1	-0.870	-0.940	4.002	39.898	40.187	0.004	-0.064	-0.228	0.000
187	A	207	LEU	0	-0.016	-0.001	3.045	0.963	3.238	0.355	-1.094	-1.536	0.011
188	A	208	VAL	0	0.000	0.007	4.980	-3.777	-3.722	-0.001	-0.005	-0.049	0.000
189	A	209	ASP	-1	-0.795	-0.878	7.316	31.531	31.531	0.000	0.000	0.000	0.000
190	A	210	GLY	0	0.033	0.016	4.385	-2.845	-2.829	-0.001	-0.010	-0.004	0.000
191	A	211	PHE	0	-0.009	-0.017	4.815	-1.748	-1.524	-0.001	-0.006	-0.217	0.000
192	A	212	ILE	0	0.000	0.001	6.318	-4.750	-4.750	0.000	0.000	0.000	0.000
193	A	213	LEU	0	0.037	0.009	9.965	-2.419	-2.419	0.000	0.000	0.000	0.000
194	A	214	LYS	1	0.779	0.875	7.459	-33.670	-33.670	0.000	0.000	0.000	0.000
195	A	215	THR	0	-0.039	-0.013	6.937	-0.645	-0.645	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.067	-0.036	9.586	-3.114	-3.114	0.000	0.000	0.000	0.000
197	A	217	ILE	0	0.015	0.009	11.900	-1.985	-1.985	0.000	0.000	0.000	0.000
198	A	218	PRO	0	0.041	0.025	12.340	-1.582	-1.582	0.000	0.000	0.000	0.000
199	A	219	MET	0	-0.024	-0.001	12.086	-1.718	-1.718	0.000	0.000	0.000	0.000
200	A	220	VAL	0	-0.030	-0.012	15.374	-1.345	-1.345	0.000	0.000	0.000	0.000
201	A	221	GLU	-1	-0.927	-0.978	17.836	15.349	15.349	0.000	0.000	0.000	0.000
202	A	222	GLY	0	-0.001	0.015	18.474	-0.849	-0.849	0.000	0.000	0.000	0.000
203	A	223	VAL	0	-0.037	-0.019	19.943	-0.778	-0.778	0.000	0.000	0.000	0.000
204	A	224	LYS	1	0.845	0.954	22.584	-12.703	-12.703	0.000	0.000	0.000	0.000
205	A	225	GLU	-1	-0.840	-0.911	24.617	10.487	10.487	0.000	0.000	0.000	0.000
206	A	226	GLN	0	0.001	-0.033	26.247	-0.245	-0.245	0.000	0.000	0.000	0.000
207	A	227	SER	0	0.013	-0.019	25.099	-0.394	-0.394	0.000	0.000	0.000	0.000
208	A	228	LEU	0	-0.033	-0.012	27.819	-0.439	-0.439	0.000	0.000	0.000	0.000
209	A	229	LYS	1	0.846	0.911	30.488	-10.562	-10.562	0.000	0.000	0.000	0.000
210	A	230	MET	0	-0.066	-0.020	29.775	-0.208	-0.208	0.000	0.000	0.000	0.000
211	A	231	GLN	0	-0.069	-0.028	32.450	-0.274	-0.274	0.000	0.000	0.000	0.000
212	A	232	ILE	0	-0.064	-0.023	27.072	-0.191	-0.191	0.000	0.000	0.000	0.000
213	A	233	ILE	0	0.008	-0.001	26.319	0.094	0.094	0.000	0.000	0.000	0.000
214	A	234	LYS	1	0.944	0.972	30.379	-9.117	-9.117	0.000	0.000	0.000	0.000
215	A	235	GLU	-1	-0.748	-0.887	28.797	11.525	11.525	0.000	0.000	0.000	0.000
216	A	236	GLU	-1	-0.914	-0.950	29.296	9.963	9.963	0.000	0.000	0.000	0.000
217	A	237	GLU	-1	-0.873	-0.927	29.211	10.622	10.622	0.000	0.000	0.000	0.000
218	A	238	TRP	0	0.073	0.022	21.496	0.191	0.191	0.000	0.000	0.000	0.000
219	A	239	GLU	-1	-0.876	-0.940	24.642	12.212	12.212	0.000	0.000	0.000	0.000
220	A	240	LYS	1	0.871	0.925	24.882	-10.147	-10.147	0.000	0.000	0.000	0.000
221	A	241	GLY	0	0.018	0.002	23.665	0.322	0.322	0.000	0.000	0.000	0.000
222	A	242	ILE	0	0.013	0.005	19.339	0.818	0.818	0.000	0.000	0.000	0.000
223	A	243	GLU	-1	-0.848	-0.900	19.955	13.608	13.608	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.855	-0.945	21.282	13.383	13.383	0.000	0.000	0.000	0.000
225	A	245	LEU	0	-0.011	-0.001	16.523	0.516	0.516	0.000	0.000	0.000	0.000
226	A	246	HIS	0	-0.005	0.003	16.614	1.769	1.769	0.000	0.000	0.000	0.000
227	A	247	LYS	1	0.833	0.915	17.317	-13.481	-13.481	0.000	0.000	0.000	0.000
228	A	248	THR	0	-0.100	-0.053	15.133	0.639	0.639	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.020	-0.011	13.160	1.309	1.309	0.000	0.000	0.000	0.000
230	A	250	GLU	-1	-0.919	-0.942	14.208	17.899	17.899	0.000	0.000	0.000	0.000
231	A	251	HIS	0	0.005	-0.014	16.616	1.116	1.116	0.000	0.000	0.000	0.000
232	A	252	GLY	0	-0.061	-0.026	18.168	-0.746	-0.746	0.000	0.000	0.000	0.000
233	A	253	GLY	0	-0.023	-0.001	16.934	-0.669	-0.669	0.000	0.000	0.000	0.000
234	A	254	THR	0	-0.058	-0.045	14.283	0.790	0.790	0.000	0.000	0.000	0.000
235	A	255	PHE	0	0.056	0.008	11.259	-0.974	-0.974	0.000	0.000	0.000	0.000
236	A	256	CYS	0	-0.026	-0.003	12.234	2.044	2.044	0.000	0.000	0.000	0.000
237	A	257	TYR	0	0.054	0.000	10.392	-1.195	-1.195	0.000	0.000	0.000	0.000
238	A	258	THR	0	-0.034	-0.018	11.338	2.029	2.029	0.000	0.000	0.000	0.000
239	A	259	PHE	0	0.011	0.020	8.271	-0.810	-0.810	0.000	0.000	0.000	0.000
240	A	260	PHE	0	-0.018	-0.014	13.067	-0.478	-0.478	0.000	0.000	0.000	0.000
241	A	261	LYS	1	0.833	0.897	11.984	-22.160	-22.160	0.000	0.000	0.000	0.000
242	A	262	GLY	0	0.001	-0.004	16.528	-0.687	-0.687	0.000	0.000	0.000	0.000
243	A	263	TRP	0	-0.026	-0.009	15.733	0.174	0.174	0.000	0.000	0.000	0.000
244	A	264	GLY	0	0.037	0.013	21.524	-0.409	-0.409	0.000	0.000	0.000	0.000
245	A	265	THR	0	-0.026	-0.014	24.773	0.185	0.185	0.000	0.000	0.000	0.000
246	A	266	LYS	1	0.804	0.888	27.333	-9.829	-9.829	0.000	0.000	0.000	0.000

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