FMO DATABASE

FMODB ID: VKQ21

Calculation Name: 1MG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q23229

Base Structure: X-ray

Registration Date: 2023-09-27

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	357
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5861052.959632
FMO2-HF: Nuclear repulsion	5718611.607152
FMO2-HF: Total energy	-142441.35248
FMO2-MP2: Total energy	-142852.462792

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:14:GLU)

Summations of interaction energy for fragment #1(A:14: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.
100.047	90.817	36.636	-17.417	-9.989	0.072

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.869 / q_NPA : -0.892

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	16	ARG	1	0.819	0.899	3.908	-27.221	-25.371	-0.013	-0.898	-0.939	-0.001
4	A	17	VAL	0	0.061	0.028	5.571	-2.664	-2.664	0.000	0.000	0.000	0.000
5	A	18	LYS	1	0.819	0.899	9.038	-21.516	-21.516	0.000	0.000	0.000	0.000
6	A	19	ILE	0	0.071	0.051	11.985	-0.486	-0.486	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.113	-0.072	14.600	0.290	0.290	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.008	0.006	17.997	-0.638	-0.638	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.023	0.010	20.498	0.502	0.502	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.856	-0.917	23.317	11.787	11.787	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.798	0.865	26.408	-11.095	-11.095	0.000	0.000	0.000	0.000
12	A	25	SER	0	-0.037	-0.017	29.113	-0.121	-0.121	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.823	-0.901	32.347	8.695	8.695	0.000	0.000	0.000	0.000
14	A	27	ASN	0	-0.031	-0.013	35.748	0.005	0.005	0.000	0.000	0.000	0.000
15	A	28	SER	0	0.008	-0.014	38.637	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	29	PRO	0	0.036	0.035	39.707	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	30	VAL	0	0.020	0.008	42.441	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.033	-0.033	45.590	-0.186	-0.186	0.000	0.000	0.000	0.000
19	A	32	THR	0	-0.008	0.002	43.065	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	33	TYR	0	-0.068	-0.033	42.354	-0.121	-0.121	0.000	0.000	0.000	0.000
21	A	34	MET	0	-0.077	-0.017	48.908	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.021	-0.005	55.907	0.019	0.019	0.000	0.000	0.000	0.000
23	A	46	LYS	1	0.809	0.901	56.004	-5.306	-5.306	0.000	0.000	0.000	0.000
24	A	47	LEU	0	0.068	0.030	48.577	0.052	0.052	0.000	0.000	0.000	0.000
25	A	48	ALA	0	-0.032	-0.010	50.909	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	49	ALA	0	0.026	0.016	46.483	0.112	0.112	0.000	0.000	0.000	0.000
27	A	50	ALA	0	-0.010	-0.010	45.581	-0.153	-0.153	0.000	0.000	0.000	0.000
28	A	51	PRO	0	-0.028	0.013	42.345	0.127	0.127	0.000	0.000	0.000	0.000
29	A	52	HIS	0	0.037	-0.004	37.528	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	53	THR	0	-0.033	-0.040	38.097	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	54	VAL	0	0.009	0.023	32.920	0.211	0.211	0.000	0.000	0.000	0.000
32	A	55	HIS	1	0.876	0.937	31.909	-9.232	-9.232	0.000	0.000	0.000	0.000
33	A	56	MET	0	0.052	0.022	33.526	0.210	0.210	0.000	0.000	0.000	0.000
34	A	57	MET	0	0.030	0.002	33.649	-0.314	-0.314	0.000	0.000	0.000	0.000
35	A	58	ASP	-1	-0.822	-0.914	33.057	8.849	8.849	0.000	0.000	0.000	0.000
36	A	59	SER	0	0.000	-0.021	35.690	-0.234	-0.234	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.016	0.009	38.433	-0.254	-0.254	0.000	0.000	0.000	0.000
38	A	61	PHE	0	-0.060	-0.031	38.065	0.290	0.290	0.000	0.000	0.000	0.000
39	A	62	LEU	0	0.049	0.033	36.609	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	63	ALA	0	0.015	0.012	38.847	0.152	0.152	0.000	0.000	0.000	0.000
41	A	64	ILE	0	0.026	0.014	35.538	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.048	-0.037	37.771	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	66	ARG	1	0.842	0.918	33.031	-8.672	-8.672	0.000	0.000	0.000	0.000
44	A	67	GLN	0	-0.085	-0.054	38.846	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	68	CYS	0	-0.019	0.035	41.676	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.040	-0.027	42.706	-0.191	-0.191	0.000	0.000	0.000	0.000
47	A	70	VAL	0	0.017	0.005	45.715	0.046	0.046	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.893	0.961	48.550	-6.182	-6.182	0.000	0.000	0.000	0.000
49	A	72	GLY	0	0.051	0.028	51.346	0.036	0.036	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.855	0.915	54.488	-5.263	-5.263	0.000	0.000	0.000	0.000
51	A	74	ALA	0	0.056	0.055	58.045	0.026	0.026	0.000	0.000	0.000	0.000
52	A	75	ILE	0	-0.056	-0.034	58.081	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.031	-0.022	61.686	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	77	ALA	0	-0.001	0.020	64.523	0.036	0.036	0.000	0.000	0.000	0.000
55	A	78	ARG	1	0.735	0.825	64.548	-4.870	-4.870	0.000	0.000	0.000	0.000
56	A	79	GLU	-1	-0.735	-0.848	65.316	4.793	4.793	0.000	0.000	0.000	0.000
57	A	80	PRO	0	-0.015	-0.002	61.158	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	81	LYS	1	0.832	0.893	62.981	-4.878	-4.878	0.000	0.000	0.000	0.000
59	A	82	SER	0	0.005	0.004	59.530	0.017	0.017	0.000	0.000	0.000	0.000
60	A	83	SER	0	0.020	-0.004	55.383	0.030	0.030	0.000	0.000	0.000	0.000
61	A	84	ASN	0	-0.030	-0.027	54.560	0.182	0.182	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.797	-0.833	56.311	4.950	4.950	0.000	0.000	0.000	0.000
63	A	86	HIS	0	0.037	0.030	55.313	0.017	0.017	0.000	0.000	0.000	0.000
64	A	87	MET	0	-0.006	-0.002	54.240	0.036	0.036	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.034	-0.014	48.326	0.009	0.009	0.000	0.000	0.000	0.000
66	A	89	ASP	-1	-0.830	-0.901	48.041	6.442	6.442	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.919	-0.965	44.105	6.792	6.792	0.000	0.000	0.000	0.000
68	A	91	LEU	0	-0.057	-0.024	42.777	0.112	0.112	0.000	0.000	0.000	0.000
69	A	92	PRO	0	-0.004	-0.002	38.845	0.124	0.124	0.000	0.000	0.000	0.000
70	A	93	LYS	1	0.930	0.989	36.474	-7.949	-7.949	0.000	0.000	0.000	0.000
71	A	94	HIS	0	0.055	0.033	34.901	0.081	0.081	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.009	0.004	33.186	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	96	HIS	0	0.000	-0.013	34.875	-0.271	-0.271	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.784	-0.880	38.665	7.321	7.321	0.000	0.000	0.000	0.000
75	A	98	GLN	0	-0.018	-0.031	40.692	-0.324	-0.324	0.000	0.000	0.000	0.000
76	A	99	HIS	0	0.007	0.018	41.831	-0.235	-0.235	0.000	0.000	0.000	0.000
77	A	100	THR	0	0.014	-0.017	40.640	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	101	LEU	0	-0.001	0.005	43.632	-0.150	-0.150	0.000	0.000	0.000	0.000
79	A	102	SER	0	-0.031	-0.028	46.607	-0.200	-0.200	0.000	0.000	0.000	0.000
80	A	103	ILE	0	0.005	0.009	43.787	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	104	LEU	0	-0.032	-0.012	45.826	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	105	ARG	1	0.833	0.912	49.156	-5.931	-5.931	0.000	0.000	0.000	0.000
83	A	106	ASP	-1	-0.755	-0.876	51.471	5.580	5.580	0.000	0.000	0.000	0.000
84	A	107	PHE	0	0.031	0.005	50.764	-0.109	-0.109	0.000	0.000	0.000	0.000
85	A	108	ILE	0	-0.015	-0.010	52.324	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	109	ASP	-1	-0.879	-0.926	55.023	5.157	5.157	0.000	0.000	0.000	0.000
87	A	110	GLN	0	-0.055	-0.024	53.920	-0.154	-0.154	0.000	0.000	0.000	0.000
88	A	111	LEU	0	-0.031	-0.017	54.505	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	112	LYS	1	0.861	0.947	58.093	-5.033	-5.033	0.000	0.000	0.000	0.000
90	A	113	LEU	0	-0.015	0.008	56.670	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	114	HIS	1	0.812	0.859	61.213	-4.800	-4.800	0.000	0.000	0.000	0.000
92	A	115	ASN	0	-0.068	-0.046	62.452	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	116	VAL	0	-0.020	0.000	59.691	0.080	0.080	0.000	0.000	0.000	0.000
94	A	117	TYR	0	-0.021	-0.062	56.599	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.916	-0.957	54.599	5.596	5.596	0.000	0.000	0.000	0.000
96	A	119	ILE	0	-0.003	-0.022	50.590	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	120	ASN	0	-0.049	-0.044	48.406	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	121	PHE	0	0.028	0.004	44.555	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	122	TYR	0	0.043	0.010	42.775	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.763	-0.879	39.068	7.612	7.612	0.000	0.000	0.000	0.000
101	A	124	PRO	0	-0.010	-0.017	39.061	0.015	0.015	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.011	-0.008	33.928	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.771	-0.877	32.904	9.132	9.132	0.000	0.000	0.000	0.000
104	A	127	SER	0	0.008	0.002	31.159	0.088	0.088	0.000	0.000	0.000	0.000
105	A	128	SER	0	-0.064	-0.040	28.774	0.446	0.446	0.000	0.000	0.000	0.000
106	A	129	GLY	0	0.050	0.031	28.954	0.326	0.326	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.819	0.907	31.324	-8.703	-8.703	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.033	-0.015	33.588	-0.147	-0.147	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.027	0.017	37.335	-0.059	-0.059	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.004	-0.013	39.240	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	134	ILE	0	0.004	0.003	42.541	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.036	0.010	40.990	-0.180	-0.180	0.000	0.000	0.000	0.000
113	A	136	MET	0	0.007	0.018	42.689	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.018	-0.003	45.362	-0.156	-0.156	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.023	0.009	46.932	-0.174	-0.174	0.000	0.000	0.000	0.000
116	A	139	ALA	0	0.022	0.009	47.113	-0.130	-0.130	0.000	0.000	0.000	0.000
117	A	140	LEU	0	0.004	0.000	49.091	-0.122	-0.122	0.000	0.000	0.000	0.000
118	A	141	TRP	0	-0.001	-0.017	51.215	-0.056	-0.056	0.000	0.000	0.000	0.000
119	A	142	LYS	1	0.844	0.923	51.451	-5.992	-5.992	0.000	0.000	0.000	0.000
120	A	143	CYS	0	-0.010	0.002	52.611	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	144	MET	0	-0.024	0.001	54.570	-0.130	-0.130	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.016	0.015	57.117	-0.107	-0.107	0.000	0.000	0.000	0.000
123	A	146	ALA	0	-0.014	0.006	57.659	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	147	SER	0	-0.093	-0.070	58.138	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.786	-0.846	60.873	4.926	4.926	0.000	0.000	0.000	0.000
126	A	149	THR	0	0.006	-0.005	62.968	0.026	0.026	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.882	-0.934	64.783	4.732	4.732	0.000	0.000	0.000	0.000
128	A	151	ILE	0	-0.030	0.005	58.487	0.039	0.039	0.000	0.000	0.000	0.000
129	A	152	CYS	0	-0.017	0.006	58.051	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	153	ASP	-1	-0.757	-0.876	59.261	5.212	5.212	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.049	0.006	54.554	0.102	0.102	0.000	0.000	0.000	0.000
132	A	155	GLU	-1	-0.928	-0.952	55.563	5.280	5.280	0.000	0.000	0.000	0.000
133	A	156	VAL	0	0.000	-0.015	57.144	0.052	0.052	0.000	0.000	0.000	0.000
134	A	157	LEU	0	0.006	0.007	52.244	0.060	0.060	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.871	0.914	51.528	-5.777	-5.777	0.000	0.000	0.000	0.000
136	A	159	SER	0	-0.008	0.009	53.044	0.064	0.064	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.016	-0.006	53.462	0.051	0.051	0.000	0.000	0.000	0.000
138	A	161	MET	0	-0.031	-0.016	47.470	0.066	0.066	0.000	0.000	0.000	0.000
139	A	162	ASN	0	-0.026	-0.015	49.539	0.213	0.213	0.000	0.000	0.000	0.000
140	A	163	SER	0	-0.034	-0.016	50.552	0.067	0.067	0.000	0.000	0.000	0.000
141	A	164	VAL	0	0.003	-0.003	48.031	0.044	0.044	0.000	0.000	0.000	0.000
142	A	165	ILE	0	-0.008	-0.016	45.082	0.094	0.094	0.000	0.000	0.000	0.000
143	A	166	ALA	0	-0.013	-0.002	46.452	0.104	0.104	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.824	0.905	48.408	-5.640	-5.640	0.000	0.000	0.000	0.000
145	A	168	PHE	0	-0.051	-0.028	45.505	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.930	-0.960	43.974	6.778	6.778	0.000	0.000	0.000	0.000
147	A	170	LEU	0	-0.043	-0.012	41.899	0.212	0.212	0.000	0.000	0.000	0.000
148	A	171	GLN	0	-0.011	-0.016	38.305	0.001	0.001	0.000	0.000	0.000	0.000
149	A	172	ILE	0	-0.010	-0.006	38.454	0.218	0.218	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.042	0.009	36.585	-0.209	-0.209	0.000	0.000	0.000	0.000
151	A	174	CYS	0	-0.007	-0.005	39.837	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	175	LYS	1	0.913	0.953	42.383	-6.457	-6.457	0.000	0.000	0.000	0.000
153	A	176	ASN	0	0.005	0.005	44.038	0.010	0.010	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.117	0.064	43.406	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	178	VAL	0	0.005	0.017	40.850	0.019	0.019	0.000	0.000	0.000	0.000
156	A	179	ILE	0	-0.001	0.006	43.299	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.809	-0.896	46.783	6.081	6.081	0.000	0.000	0.000	0.000
158	A	181	ALA	0	0.037	0.033	43.174	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	182	THR	0	-0.061	-0.044	44.235	0.039	0.039	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.059	-0.050	45.649	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	184	SER	0	-0.048	-0.026	48.345	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.024	-0.011	45.372	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	186	SER	0	-0.005	-0.014	42.490	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.709	0.838	43.896	-6.837	-6.837	0.000	0.000	0.000	0.000
165	A	188	GLU	-1	-0.920	-0.934	45.683	6.064	6.064	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.843	-0.914	46.053	6.317	6.317	0.000	0.000	0.000	0.000
167	A	190	VAL	0	-0.031	-0.002	40.360	0.111	0.111	0.000	0.000	0.000	0.000
168	A	191	HIS	0	-0.009	-0.012	43.030	-0.160	-0.160	0.000	0.000	0.000	0.000
169	A	192	ILE	0	0.000	-0.004	42.213	0.224	0.224	0.000	0.000	0.000	0.000
170	A	193	ILE	0	-0.062	-0.017	42.269	-0.152	-0.152	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.033	0.015	45.280	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.823	-0.886	47.924	6.441	6.441	0.000	0.000	0.000	0.000
173	A	196	ASP	-1	-0.843	-0.915	49.961	6.014	6.014	0.000	0.000	0.000	0.000
174	A	197	GLY	0	-0.023	-0.015	52.680	0.031	0.031	0.000	0.000	0.000	0.000
175	A	198	SER	0	-0.108	-0.055	51.489	-0.072	-0.072	0.000	0.000	0.000	0.000
176	A	199	LEU	0	-0.011	-0.012	50.717	0.000	0.000	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.918	-0.923	52.654	5.479	5.479	0.000	0.000	0.000	0.000
178	A	201	ASN	0	-0.076	-0.054	51.948	0.067	0.067	0.000	0.000	0.000	0.000
179	A	202	SER	0	0.009	-0.013	47.126	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	203	ASN	0	-0.013	-0.012	46.275	0.223	0.223	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.063	0.025	45.534	-0.061	-0.061	0.000	0.000	0.000	0.000
182	A	205	THR	0	0.005	0.017	45.583	0.085	0.085	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.009	-0.041	41.321	0.120	0.120	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.866	-0.915	42.324	6.675	6.675	0.000	0.000	0.000	0.000
185	A	208	HIS	0	0.046	0.014	43.319	0.228	0.228	0.000	0.000	0.000	0.000
186	A	209	PHE	0	0.039	0.019	34.483	0.158	0.158	0.000	0.000	0.000	0.000
187	A	210	ASN	0	0.004	-0.010	38.457	0.373	0.373	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.784	0.882	39.554	-6.646	-6.646	0.000	0.000	0.000	0.000
189	A	212	LYS	1	0.843	0.934	37.929	-7.635	-7.635	0.000	0.000	0.000	0.000
190	A	213	HIS	1	0.744	0.841	33.914	-8.532	-8.532	0.000	0.000	0.000	0.000
191	A	214	ASP	-1	-0.787	-0.902	32.205	8.659	8.659	0.000	0.000	0.000	0.000
192	A	215	LEU	0	-0.022	0.006	31.536	0.297	0.297	0.000	0.000	0.000	0.000
193	A	216	VAL	0	0.014	-0.006	27.336	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	217	PHE	0	-0.004	0.014	27.900	0.216	0.216	0.000	0.000	0.000	0.000
195	A	218	VAL	0	-0.008	-0.010	22.139	0.093	0.093	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.752	0.872	23.382	-11.120	-11.120	0.000	0.000	0.000	0.000
197	A	220	THR	0	0.024	-0.005	17.699	0.243	0.243	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.761	-0.857	18.095	15.058	15.058	0.000	0.000	0.000	0.000
199	A	222	LEU	0	0.003	0.002	14.816	-0.240	-0.240	0.000	0.000	0.000	0.000
200	A	223	HIS	0	0.010	0.044	19.487	-0.054	-0.054	0.000	0.000	0.000	0.000
201	A	224	PRO	0	-0.001	0.008	22.483	-0.278	-0.278	0.000	0.000	0.000	0.000
202	A	225	GLU	-1	-0.912	-0.968	25.367	10.350	10.350	0.000	0.000	0.000	0.000
203	A	226	ASP	-1	-0.882	-0.939	28.570	8.305	8.305	0.000	0.000	0.000	0.000
204	A	227	PHE	0	-0.009	-0.003	28.850	0.262	0.262	0.000	0.000	0.000	0.000
205	A	228	THR	0	0.028	0.017	31.076	-0.257	-0.257	0.000	0.000	0.000	0.000
206	A	229	PRO	0	-0.017	-0.004	32.436	0.225	0.225	0.000	0.000	0.000	0.000
207	A	230	GLN	0	-0.035	0.000	30.694	-0.284	-0.284	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.056	-0.018	31.808	0.252	0.252	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.026	0.022	31.543	-0.194	-0.194	0.000	0.000	0.000	0.000
210	A	233	PRO	0	0.010	0.010	36.002	0.016	0.016	0.000	0.000	0.000	0.000
211	A	234	SER	0	-0.005	-0.015	39.079	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	235	GLN	0	0.050	-0.007	41.411	0.206	0.206	0.000	0.000	0.000	0.000
213	A	236	ALA	0	-0.024	0.000	40.948	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	237	LYS	1	0.865	0.930	33.539	-8.704	-8.704	0.000	0.000	0.000	0.000
215	A	238	ALA	0	0.034	0.015	39.347	0.074	0.074	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.842	0.916	42.084	-6.658	-6.658	0.000	0.000	0.000	0.000
217	A	240	LEU	0	-0.015	0.002	38.191	0.000	0.000	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.022	0.007	37.271	0.068	0.068	0.000	0.000	0.000	0.000
219	A	242	ARG	1	0.801	0.874	40.166	-6.490	-6.490	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.855	-0.920	43.143	6.751	6.751	0.000	0.000	0.000	0.000
221	A	244	ALA	0	0.025	0.015	38.658	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	245	PHE	0	-0.007	-0.031	38.258	0.125	0.125	0.000	0.000	0.000	0.000
223	A	246	ASN	0	-0.002	-0.005	41.792	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	247	ASN	0	-0.033	-0.019	41.476	-0.243	-0.243	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.802	-0.898	37.965	8.195	8.195	0.000	0.000	0.000	0.000
226	A	249	GLU	-1	-0.942	-0.958	42.238	6.383	6.383	0.000	0.000	0.000	0.000
227	A	250	ASP	-1	-0.882	-0.923	45.022	6.681	6.681	0.000	0.000	0.000	0.000
228	A	251	GLU	-1	-1.039	-1.038	42.330	7.192	7.192	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.966	-0.977	41.945	7.237	7.237	0.000	0.000	0.000	0.000
230	A	253	THR	0	-0.060	-0.032	40.355	0.063	0.063	0.000	0.000	0.000	0.000
231	A	254	PHE	0	0.009	0.013	37.711	0.231	0.231	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.043	-0.007	33.749	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.935	-0.968	34.301	8.501	8.501	0.000	0.000	0.000	0.000
234	A	257	ILE	0	-0.028	-0.017	35.298	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	258	LEU	0	0.006	0.027	36.237	-0.214	-0.214	0.000	0.000	0.000	0.000
236	A	259	VAL	0	0.010	0.004	35.218	0.229	0.229	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.041	0.021	31.250	0.153	0.153	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.056	0.059	31.059	0.364	0.364	0.000	0.000	0.000	0.000
239	A	262	TYR	0	0.007	0.001	32.015	0.087	0.087	0.000	0.000	0.000	0.000
240	A	263	MET	0	-0.027	-0.002	30.423	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	264	THR	0	0.015	-0.001	26.606	0.314	0.314	0.000	0.000	0.000	0.000
242	A	265	ALA	0	-0.041	-0.018	28.381	0.275	0.275	0.000	0.000	0.000	0.000
243	A	266	HIS	0	-0.016	0.010	30.400	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	267	SER	0	0.026	-0.001	25.202	0.006	0.006	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.812	0.895	24.863	-11.497	-11.497	0.000	0.000	0.000	0.000
246	A	269	ASN	0	-0.069	-0.039	26.744	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.769	0.889	27.419	-9.996	-9.996	0.000	0.000	0.000	0.000
248	A	271	VAL	0	-0.016	-0.026	22.332	0.030	0.030	0.000	0.000	0.000	0.000
249	A	272	ARG	1	0.861	0.931	23.946	-11.286	-11.286	0.000	0.000	0.000	0.000
250	A	273	GLN	0	-0.054	-0.031	26.916	-0.159	-0.159	0.000	0.000	0.000	0.000
251	A	274	GLU	-1	-0.959	-0.977	29.284	8.878	8.878	0.000	0.000	0.000	0.000
252	A	275	ASP	-1	-0.906	-0.939	31.610	8.639	8.639	0.000	0.000	0.000	0.000
253	A	276	TYR	0	-0.099	-0.082	26.741	-0.197	-0.197	0.000	0.000	0.000	0.000
254	A	277	THR	0	-0.022	-0.007	24.793	0.181	0.181	0.000	0.000	0.000	0.000
255	A	278	CYS	0	-0.027	0.003	22.552	0.066	0.066	0.000	0.000	0.000	0.000
256	A	279	LEU	0	-0.015	-0.009	22.253	0.322	0.322	0.000	0.000	0.000	0.000
257	A	280	GLU	-1	-0.811	-0.895	15.843	16.263	16.263	0.000	0.000	0.000	0.000
258	A	281	VAL	0	0.062	0.027	17.794	0.492	0.492	0.000	0.000	0.000	0.000
259	A	282	GLU	-1	-0.736	-0.818	18.908	11.000	11.000	0.000	0.000	0.000	0.000
260	A	283	PHE	0	0.026	-0.003	16.625	0.121	0.121	0.000	0.000	0.000	0.000
261	A	284	ASP	-1	-0.741	-0.852	13.796	18.193	18.193	0.000	0.000	0.000	0.000
262	A	285	SER	0	-0.009	-0.018	16.170	0.519	0.519	0.000	0.000	0.000	0.000
263	A	286	GLN	0	-0.003	0.010	18.662	-0.363	-0.363	0.000	0.000	0.000	0.000
264	A	287	VAL	0	-0.037	-0.013	14.818	-0.144	-0.144	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.004	0.009	15.621	0.264	0.264	0.000	0.000	0.000	0.000
266	A	289	LEU	0	0.028	0.006	16.741	0.008	0.008	0.000	0.000	0.000	0.000
267	A	290	GLU	-1	-0.811	-0.889	20.222	12.270	12.270	0.000	0.000	0.000	0.000
268	A	291	LYS	1	0.747	0.862	12.305	-21.324	-21.324	0.000	0.000	0.000	0.000
269	A	292	LEU	0	0.007	0.008	17.545	-0.231	-0.231	0.000	0.000	0.000	0.000
270	A	293	MET	0	-0.035	-0.009	19.692	-0.307	-0.307	0.000	0.000	0.000	0.000
271	A	294	ASN	0	-0.116	-0.063	20.949	-0.829	-0.829	0.000	0.000	0.000	0.000
272	A	295	GLU	-1	-0.941	-0.945	17.397	17.413	17.413	0.000	0.000	0.000	0.000
273	A	296	HIS	0	-0.045	-0.032	18.398	-0.857	-0.857	0.000	0.000	0.000	0.000
274	A	297	GLU	-1	-0.851	-0.930	23.463	9.883	9.883	0.000	0.000	0.000	0.000
275	A	298	GLN	0	-0.031	-0.023	26.069	-0.165	-0.165	0.000	0.000	0.000	0.000
276	A	299	VAL	0	-0.018	-0.010	22.986	-0.290	-0.290	0.000	0.000	0.000	0.000
277	A	300	GLU	-1	-0.799	-0.894	26.328	9.420	9.420	0.000	0.000	0.000	0.000
278	A	301	GLY	0	0.004	-0.006	27.703	-0.183	-0.183	0.000	0.000	0.000	0.000
279	A	302	PHE	0	-0.046	-0.029	23.188	0.121	0.121	0.000	0.000	0.000	0.000
280	A	303	GLU	-1	-0.768	-0.878	27.074	9.189	9.189	0.000	0.000	0.000	0.000
281	A	304	VAL	0	-0.016	0.004	22.098	0.056	0.056	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.077	-0.063	25.209	-0.456	-0.456	0.000	0.000	0.000	0.000
283	A	306	GLN	0	0.007	-0.011	25.343	0.118	0.118	0.000	0.000	0.000	0.000
284	A	307	GLY	0	0.060	0.023	25.285	0.291	0.291	0.000	0.000	0.000	0.000
285	A	308	GLY	0	0.013	-0.006	24.205	0.060	0.060	0.000	0.000	0.000	0.000
286	A	309	ILE	0	-0.018	-0.003	20.603	0.052	0.052	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.008	0.011	25.303	-0.101	-0.101	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.016	-0.006	24.330	0.020	0.020	0.000	0.000	0.000	0.000
289	A	312	ALA	0	-0.006	-0.008	27.636	-0.349	-0.349	0.000	0.000	0.000	0.000
290	A	313	LEU	0	-0.013	-0.005	25.855	0.270	0.270	0.000	0.000	0.000	0.000
291	A	314	LYS	1	0.941	0.970	29.761	-10.326	-10.326	0.000	0.000	0.000	0.000
292	A	315	LYS	1	0.796	0.909	32.046	-8.086	-8.086	0.000	0.000	0.000	0.000
293	A	316	ASP	-1	-0.868	-0.934	33.794	8.624	8.624	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.013	-0.022	28.510	0.206	0.206	0.000	0.000	0.000	0.000
295	A	318	PHE	0	-0.002	0.004	28.304	0.409	0.409	0.000	0.000	0.000	0.000
296	A	319	PHE	0	-0.056	-0.034	28.604	0.262	0.262	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.817	-0.891	25.878	11.967	11.967	0.000	0.000	0.000	0.000
298	A	321	ASP	-1	-0.830	-0.910	24.422	11.776	11.776	0.000	0.000	0.000	0.000
299	A	322	GLU	-1	-0.822	-0.883	20.171	16.080	16.080	0.000	0.000	0.000	0.000
300	A	323	LEU	0	-0.024	-0.004	20.989	0.730	0.730	0.000	0.000	0.000	0.000
301	A	324	ILE	0	-0.026	-0.013	21.367	0.490	0.490	0.000	0.000	0.000	0.000
302	A	325	GLU	-1	-0.891	-0.962	17.375	17.395	17.395	0.000	0.000	0.000	0.000
303	A	326	LYS	1	0.810	0.897	16.738	-15.305	-15.305	0.000	0.000	0.000	0.000
304	A	327	ILE	0	0.022	0.007	16.561	0.815	0.815	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.004	0.001	17.332	0.460	0.460	0.000	0.000	0.000	0.000
306	A	329	ILE	0	-0.001	-0.011	11.684	0.959	0.959	0.000	0.000	0.000	0.000
307	A	330	ALA	0	0.013	0.031	12.327	1.691	1.691	0.000	0.000	0.000	0.000
308	A	331	ILE	0	0.021	-0.002	13.121	0.767	0.767	0.000	0.000	0.000	0.000
309	A	332	ALA	0	-0.031	-0.017	12.457	0.357	0.357	0.000	0.000	0.000	0.000
310	A	333	THR	0	-0.076	-0.053	7.599	2.226	2.226	0.000	0.000	0.000	0.000
311	A	334	GLU	-1	-0.818	-0.897	8.779	23.953	23.953	0.000	0.000	0.000	0.000
312	A	335	SER	0	-0.032	-0.007	11.230	-0.605	-0.605	0.000	0.000	0.000	0.000
313	A	336	ARG	1	0.776	0.861	9.583	-15.326	-15.326	0.000	0.000	0.000	0.000
314	A	337	GLN	0	-0.087	-0.046	9.767	1.062	1.062	0.000	0.000	0.000	0.000
315	A	338	SER	0	-0.046	-0.048	9.874	0.541	0.541	0.000	0.000	0.000	0.000
316	A	339	VAL	0	0.002	0.019	11.642	-0.923	-0.923	0.000	0.000	0.000	0.000
317	A	340	SER	0	-0.087	-0.074	13.936	0.759	0.759	0.000	0.000	0.000	0.000
318	A	341	SER	0	-0.045	-0.025	16.698	-0.460	-0.460	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.018	0.010	17.534	0.061	0.061	0.000	0.000	0.000	0.000
320	A	343	SER	0	-0.069	-0.019	20.413	-0.414	-0.414	0.000	0.000	0.000	0.000
321	A	344	PHE	0	0.043	0.014	20.702	0.033	0.033	0.000	0.000	0.000	0.000
322	A	345	ASP	-1	-0.770	-0.874	26.349	9.591	9.591	0.000	0.000	0.000	0.000
323	A	346	LEU	0	-0.033	-0.002	30.152	-0.031	-0.031	0.000	0.000	0.000	0.000
324	A	347	LEU	0	-0.059	-0.031	32.365	-0.287	-0.287	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.878	0.946	34.944	-8.619	-8.619	0.000	0.000	0.000	0.000
326	A	349	LEU	0	0.010	0.010	38.204	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	350	GLY	0	0.016	0.018	41.098	-0.117	-0.117	0.000	0.000	0.000	0.000
328	A	351	PRO	0	-0.063	-0.038	42.936	-0.123	-0.123	0.000	0.000	0.000	0.000
329	A	352	GLY	0	0.067	0.037	46.107	0.093	0.093	0.000	0.000	0.000	0.000
330	A	353	ALA	0	-0.005	-0.004	48.006	-0.049	-0.049	0.000	0.000	0.000	0.000
331	A	354	SER	0	-0.082	-0.040	49.080	-0.192	-0.192	0.000	0.000	0.000	0.000
332	A	355	LEU	0	0.027	0.024	51.312	0.062	0.062	0.000	0.000	0.000	0.000
333	A	356	VAL	0	0.012	0.018	49.479	0.012	0.012	0.000	0.000	0.000	0.000
334	A	357	THR	0	-0.005	-0.023	52.736	-0.131	-0.131	0.000	0.000	0.000	0.000
335	A	358	LEU	0	0.059	0.008	54.142	0.081	0.081	0.000	0.000	0.000	0.000
336	A	359	ALA	0	-0.003	0.017	54.805	0.074	0.074	0.000	0.000	0.000	0.000
337	A	360	ASN	0	-0.007	-0.003	52.679	0.145	0.145	0.000	0.000	0.000	0.000
338	A	361	SER	0	0.015	-0.005	50.555	0.149	0.149	0.000	0.000	0.000	0.000
339	A	362	ARG	1	0.952	0.965	46.595	-6.404	-6.404	0.000	0.000	0.000	0.000
340	A	363	ARG	1	0.872	0.952	48.287	-6.090	-6.090	0.000	0.000	0.000	0.000
341	A	364	PHE	0	0.015	0.006	44.140	0.001	0.001	0.000	0.000	0.000	0.000
342	A	365	GLU	-1	-0.806	-0.887	40.913	7.400	7.400	0.000	0.000	0.000	0.000
343	A	366	PRO	0	-0.009	-0.007	39.039	0.049	0.049	0.000	0.000	0.000	0.000
344	A	367	GLU	-1	-0.822	-0.909	36.582	7.992	7.992	0.000	0.000	0.000	0.000
345	A	368	CYS	0	-0.080	-0.039	33.577	0.065	0.065	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.910	0.936	26.965	-10.489	-10.489	0.000	0.000	0.000	0.000
347	A	370	VAL	0	0.006	0.001	25.021	-0.078	-0.078	0.000	0.000	0.000	0.000
348	A	371	VAL	0	-0.024	-0.013	23.068	0.128	0.128	0.000	0.000	0.000	0.000
349	A	372	LEU	0	0.032	0.032	18.977	-0.017	-0.017	0.000	0.000	0.000	0.000
350	A	373	GLN	0	-0.025	-0.016	19.376	0.591	0.591	0.000	0.000	0.000	0.000
351	A	374	ILE	0	-0.027	-0.025	13.034	0.621	0.621	0.000	0.000	0.000	0.000
352	A	375	GLU	-1	-0.812	-0.866	10.547	24.253	24.253	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.070	0.033	8.670	1.568	1.568	0.000	0.000	0.000	0.000
354	A	377	LYS	1	0.926	0.977	8.126	-24.650	-24.650	0.000	0.000	0.000	0.000
355	A	378	PRO	0	0.027	0.004	4.595	2.905	3.001	-0.001	-0.052	-0.042	0.000
356	A	379	VAL	0	-0.079	-0.033	2.292	-5.175	-4.544	1.817	-0.683	-1.765	0.003
357	A	380	SER	0	-0.049	-0.062	1.481	-37.570	-49.377	34.833	-15.784	-7.243	0.070

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)