FMO DATABASE

FMODB ID: YNVQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5850556.753583
FMO2-HF: Nuclear repulsion	5708115.775971
FMO2-HF: Total energy	-142440.977611
FMO2-MP2: Total energy	-142852.077868

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.
101.125	100.34	20.985	-11.276	-8.925	0.057

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 : -0.896 / q_NPA : -0.924

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	0.867	0.929	3.779	-27.753	-25.418	-0.017	-1.207	-1.111	0.000
4	A	17	VAL	0	0.042	0.021	5.496	-2.539	-2.539	0.000	0.000	0.000	0.000
5	A	18	LYS	1	0.821	0.897	9.028	-22.210	-22.210	0.000	0.000	0.000	0.000
6	A	19	ILE	0	0.076	0.045	11.822	-0.497	-0.497	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.102	-0.071	14.762	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	21	GLY	0	0.015	0.007	17.725	-0.661	-0.661	0.000	0.000	0.000	0.000
9	A	22	ILE	0	0.022	0.022	20.530	0.355	0.355	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.897	-0.938	23.044	11.548	11.548	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.819	0.882	26.392	-10.915	-10.915	0.000	0.000	0.000	0.000
12	A	25	SER	0	-0.035	-0.019	29.094	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.821	-0.902	32.442	8.571	8.571	0.000	0.000	0.000	0.000
14	A	27	ASN	0	-0.052	-0.022	35.694	0.014	0.014	0.000	0.000	0.000	0.000
15	A	28	SER	0	0.018	-0.002	38.461	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	29	PRO	0	0.054	0.029	39.819	-0.218	-0.218	0.000	0.000	0.000	0.000
17	A	30	VAL	0	0.021	0.009	42.363	-0.142	-0.142	0.000	0.000	0.000	0.000
18	A	31	LEU	0	-0.033	-0.030	45.495	-0.176	-0.176	0.000	0.000	0.000	0.000
19	A	32	THR	0	0.005	0.012	43.190	-0.130	-0.130	0.000	0.000	0.000	0.000
20	A	33	TYR	0	-0.045	-0.009	42.563	-0.119	-0.119	0.000	0.000	0.000	0.000
21	A	34	MET	0	-0.058	-0.011	48.978	-0.160	-0.160	0.000	0.000	0.000	0.000
22	A	45	SER	0	0.006	0.007	56.145	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	46	LYS	1	0.793	0.898	56.112	-5.231	-5.231	0.000	0.000	0.000	0.000
24	A	47	LEU	0	0.074	0.036	48.691	0.052	0.052	0.000	0.000	0.000	0.000
25	A	48	ALA	0	-0.042	-0.007	50.921	-0.071	-0.071	0.000	0.000	0.000	0.000
26	A	49	ALA	0	0.025	0.014	46.338	0.107	0.107	0.000	0.000	0.000	0.000
27	A	50	ALA	0	0.000	-0.003	45.635	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	51	PRO	0	-0.020	0.014	42.325	0.120	0.120	0.000	0.000	0.000	0.000
29	A	52	HIS	0	0.034	0.007	37.566	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	53	THR	0	-0.041	-0.040	38.223	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	54	VAL	0	0.026	0.032	33.000	0.191	0.191	0.000	0.000	0.000	0.000
32	A	55	HIS	1	0.900	0.946	32.130	-9.114	-9.114	0.000	0.000	0.000	0.000
33	A	56	MET	0	0.035	0.019	33.421	0.205	0.205	0.000	0.000	0.000	0.000
34	A	57	MET	0	0.040	-0.006	33.306	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	58	ASP	-1	-0.856	-0.944	33.116	8.749	8.749	0.000	0.000	0.000	0.000
36	A	59	SER	0	-0.015	-0.033	35.720	-0.241	-0.241	0.000	0.000	0.000	0.000
37	A	60	GLY	0	0.030	0.032	38.199	-0.235	-0.235	0.000	0.000	0.000	0.000
38	A	61	PHE	0	-0.059	-0.042	37.982	0.278	0.278	0.000	0.000	0.000	0.000
39	A	62	LEU	0	0.047	0.025	36.661	-0.186	-0.186	0.000	0.000	0.000	0.000
40	A	63	ALA	0	0.009	0.012	38.978	0.150	0.150	0.000	0.000	0.000	0.000
41	A	64	ILE	0	0.025	0.009	35.304	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	65	ASN	0	-0.034	-0.030	37.653	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	66	ARG	1	0.853	0.937	32.876	-8.673	-8.673	0.000	0.000	0.000	0.000
44	A	67	GLN	0	-0.079	-0.058	38.856	-0.160	-0.160	0.000	0.000	0.000	0.000
45	A	68	CYS	0	-0.020	0.034	41.605	0.005	0.005	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.028	-0.026	42.954	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	70	VAL	0	0.023	0.006	45.910	0.039	0.039	0.000	0.000	0.000	0.000
48	A	71	LYS	1	0.893	0.951	48.742	-6.207	-6.207	0.000	0.000	0.000	0.000
49	A	72	GLY	0	0.048	0.025	51.450	0.027	0.027	0.000	0.000	0.000	0.000
50	A	73	LYS	1	0.883	0.935	54.586	-5.274	-5.274	0.000	0.000	0.000	0.000
51	A	74	ALA	0	0.035	0.036	57.792	0.025	0.025	0.000	0.000	0.000	0.000
52	A	75	ILE	0	-0.038	-0.031	58.327	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	76	LEU	0	-0.033	-0.028	61.625	-0.092	-0.092	0.000	0.000	0.000	0.000
54	A	77	ALA	0	-0.002	0.018	64.476	0.036	0.036	0.000	0.000	0.000	0.000
55	A	78	ARG	1	0.755	0.838	64.329	-4.872	-4.872	0.000	0.000	0.000	0.000
56	A	79	GLU	-1	-0.764	-0.864	65.409	4.787	4.787	0.000	0.000	0.000	0.000
57	A	80	PRO	0	-0.020	-0.006	61.162	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	81	LYS	1	0.845	0.902	63.170	-4.861	-4.861	0.000	0.000	0.000	0.000
59	A	82	SER	0	0.020	0.007	59.805	0.017	0.017	0.000	0.000	0.000	0.000
60	A	83	SER	0	0.060	0.037	55.790	0.007	0.007	0.000	0.000	0.000	0.000
61	A	84	ASN	0	-0.005	-0.021	54.505	0.182	0.182	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.783	-0.831	56.315	4.952	4.952	0.000	0.000	0.000	0.000
63	A	86	HIS	0	0.028	0.035	55.166	0.010	0.010	0.000	0.000	0.000	0.000
64	A	87	MET	0	-0.004	0.012	54.040	0.032	0.032	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.025	-0.009	48.080	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	89	ASP	-1	-0.852	-0.915	48.091	6.477	6.477	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.909	-0.959	43.971	6.777	6.777	0.000	0.000	0.000	0.000
68	A	91	LEU	0	-0.050	-0.011	42.769	0.085	0.085	0.000	0.000	0.000	0.000
69	A	92	PRO	0	0.010	0.003	38.680	0.107	0.107	0.000	0.000	0.000	0.000
70	A	93	LYS	1	0.935	0.984	36.283	-8.072	-8.072	0.000	0.000	0.000	0.000
71	A	94	HIS	0	0.036	0.026	34.995	0.093	0.093	0.000	0.000	0.000	0.000
72	A	95	ALA	0	0.025	0.011	33.338	-0.155	-0.155	0.000	0.000	0.000	0.000
73	A	96	HIS	0	-0.008	-0.010	35.102	-0.281	-0.281	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.769	-0.882	38.759	7.360	7.360	0.000	0.000	0.000	0.000
75	A	98	GLN	0	-0.034	-0.035	40.778	-0.328	-0.328	0.000	0.000	0.000	0.000
76	A	99	HIS	0	0.013	0.010	41.765	-0.232	-0.232	0.000	0.000	0.000	0.000
77	A	100	THR	0	0.007	-0.028	40.664	-0.148	-0.148	0.000	0.000	0.000	0.000
78	A	101	LEU	0	0.002	0.009	43.624	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	102	SER	0	-0.027	-0.019	46.652	-0.195	-0.195	0.000	0.000	0.000	0.000
80	A	103	ILE	0	0.011	0.015	43.741	-0.139	-0.139	0.000	0.000	0.000	0.000
81	A	104	LEU	0	-0.023	-0.005	46.218	-0.135	-0.135	0.000	0.000	0.000	0.000
82	A	105	ARG	1	0.835	0.907	49.269	-5.939	-5.939	0.000	0.000	0.000	0.000
83	A	106	ASP	-1	-0.775	-0.875	51.385	5.586	5.586	0.000	0.000	0.000	0.000
84	A	107	PHE	0	0.035	0.003	50.636	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	108	ILE	0	-0.027	-0.026	52.216	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	109	ASP	-1	-0.963	-0.981	54.941	5.135	5.135	0.000	0.000	0.000	0.000
87	A	110	GLN	0	-0.050	-0.028	53.971	-0.155	-0.155	0.000	0.000	0.000	0.000
88	A	111	LEU	0	-0.056	-0.017	54.478	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	112	LYS	1	0.877	0.953	58.316	-4.993	-4.993	0.000	0.000	0.000	0.000
90	A	113	LEU	0	-0.005	0.007	57.017	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	114	HIS	1	0.857	0.895	61.545	-4.809	-4.809	0.000	0.000	0.000	0.000
92	A	115	ASN	0	-0.063	-0.041	62.502	-0.122	-0.122	0.000	0.000	0.000	0.000
93	A	116	VAL	0	-0.018	-0.002	59.633	0.073	0.073	0.000	0.000	0.000	0.000
94	A	117	TYR	0	-0.037	-0.069	56.580	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.907	-0.947	54.861	5.537	5.537	0.000	0.000	0.000	0.000
96	A	119	ILE	0	-0.021	-0.042	50.268	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	120	ASN	0	-0.047	-0.044	48.156	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	121	PHE	0	0.035	0.008	44.368	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	122	TYR	0	0.035	0.007	42.705	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.833	-0.915	38.903	7.651	7.651	0.000	0.000	0.000	0.000
101	A	124	PRO	0	0.001	-0.018	39.152	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	125	LEU	0	-0.027	-0.011	33.783	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.759	-0.882	33.095	9.012	9.012	0.000	0.000	0.000	0.000
104	A	127	SER	0	0.009	0.000	30.958	0.083	0.083	0.000	0.000	0.000	0.000
105	A	128	SER	0	-0.070	-0.028	28.818	0.449	0.449	0.000	0.000	0.000	0.000
106	A	129	GLY	0	0.046	0.027	29.076	0.303	0.303	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.823	0.920	31.310	-8.705	-8.705	0.000	0.000	0.000	0.000
108	A	131	LEU	0	-0.031	-0.007	33.503	-0.153	-0.153	0.000	0.000	0.000	0.000
109	A	132	ALA	0	0.018	0.019	37.224	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	133	VAL	0	0.035	-0.005	39.229	-0.153	-0.153	0.000	0.000	0.000	0.000
111	A	134	ILE	0	0.010	0.003	42.528	-0.158	-0.158	0.000	0.000	0.000	0.000
112	A	135	PRO	0	0.049	0.018	40.989	-0.173	-0.173	0.000	0.000	0.000	0.000
113	A	136	MET	0	0.007	0.016	42.513	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	137	LEU	0	-0.018	-0.007	45.160	-0.154	-0.154	0.000	0.000	0.000	0.000
115	A	138	ILE	0	0.029	0.012	46.984	-0.168	-0.168	0.000	0.000	0.000	0.000
116	A	139	ALA	0	0.007	0.008	47.057	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	140	LEU	0	0.017	0.004	49.023	-0.122	-0.122	0.000	0.000	0.000	0.000
118	A	141	TRP	0	0.015	-0.003	51.133	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	142	LYS	1	0.837	0.915	51.485	-5.968	-5.968	0.000	0.000	0.000	0.000
120	A	143	CYS	0	-0.022	-0.003	52.547	-0.097	-0.097	0.000	0.000	0.000	0.000
121	A	144	MET	0	-0.014	0.000	54.491	-0.130	-0.130	0.000	0.000	0.000	0.000
122	A	145	LEU	0	0.001	0.019	56.894	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	146	ALA	0	-0.026	-0.002	57.677	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	147	SER	0	-0.109	-0.080	58.033	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.756	-0.830	60.702	4.913	4.913	0.000	0.000	0.000	0.000
126	A	149	THR	0	-0.025	-0.023	63.041	0.023	0.023	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.931	-0.973	65.359	4.685	4.685	0.000	0.000	0.000	0.000
128	A	151	ILE	0	-0.040	0.013	58.436	0.039	0.039	0.000	0.000	0.000	0.000
129	A	152	CYS	0	-0.008	0.001	58.016	0.000	0.000	0.000	0.000	0.000	0.000
130	A	153	ASP	-1	-0.770	-0.882	59.286	5.183	5.183	0.000	0.000	0.000	0.000
131	A	154	GLN	0	0.027	-0.019	54.424	0.100	0.100	0.000	0.000	0.000	0.000
132	A	155	GLU	-1	-0.920	-0.951	55.712	5.222	5.222	0.000	0.000	0.000	0.000
133	A	156	VAL	0	-0.007	-0.013	57.124	0.052	0.052	0.000	0.000	0.000	0.000
134	A	157	LEU	0	-0.006	0.000	52.075	0.064	0.064	0.000	0.000	0.000	0.000
135	A	158	LYS	1	0.870	0.922	51.761	-5.767	-5.767	0.000	0.000	0.000	0.000
136	A	159	SER	0	-0.013	0.003	52.765	0.059	0.059	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.012	-0.003	53.370	0.044	0.044	0.000	0.000	0.000	0.000
138	A	161	MET	0	-0.030	-0.012	47.370	0.063	0.063	0.000	0.000	0.000	0.000
139	A	162	ASN	0	0.009	0.018	49.583	0.226	0.226	0.000	0.000	0.000	0.000
140	A	163	SER	0	-0.024	-0.001	50.519	0.069	0.069	0.000	0.000	0.000	0.000
141	A	164	VAL	0	0.006	0.005	48.005	0.042	0.042	0.000	0.000	0.000	0.000
142	A	165	ILE	0	-0.015	-0.022	45.028	0.096	0.096	0.000	0.000	0.000	0.000
143	A	166	ALA	0	-0.008	0.001	46.556	0.097	0.097	0.000	0.000	0.000	0.000
144	A	167	LYS	1	0.827	0.901	48.670	-5.659	-5.659	0.000	0.000	0.000	0.000
145	A	168	PHE	0	-0.064	-0.040	45.450	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	169	GLU	-1	-0.935	-0.953	44.307	6.706	6.706	0.000	0.000	0.000	0.000
147	A	170	LEU	0	-0.052	-0.013	41.958	0.205	0.205	0.000	0.000	0.000	0.000
148	A	171	GLN	0	-0.029	-0.024	38.151	0.000	0.000	0.000	0.000	0.000	0.000
149	A	172	ILE	0	-0.008	-0.014	38.463	0.197	0.197	0.000	0.000	0.000	0.000
150	A	173	PRO	0	0.031	0.007	36.634	-0.201	-0.201	0.000	0.000	0.000	0.000
151	A	174	CYS	0	-0.007	0.003	39.904	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	175	LYS	1	0.947	0.964	42.438	-6.353	-6.353	0.000	0.000	0.000	0.000
153	A	176	ASN	0	0.011	-0.002	44.242	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	177	ALA	0	0.096	0.062	43.252	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	178	VAL	0	0.000	0.009	40.491	0.003	0.003	0.000	0.000	0.000	0.000
156	A	179	ILE	0	-0.004	-0.008	43.268	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	180	ASP	-1	-0.809	-0.895	46.697	6.066	6.066	0.000	0.000	0.000	0.000
158	A	181	ALA	0	0.038	0.025	43.144	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	182	THR	0	-0.076	-0.044	44.434	0.030	0.030	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.050	-0.043	45.759	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	184	SER	0	-0.046	-0.021	48.546	-0.146	-0.146	0.000	0.000	0.000	0.000
162	A	185	GLY	0	-0.008	-0.001	45.458	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	186	SER	0	-0.005	-0.015	42.487	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	187	ARG	1	0.732	0.860	43.786	-6.803	-6.803	0.000	0.000	0.000	0.000
165	A	188	GLU	-1	-0.922	-0.942	45.854	6.013	6.013	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.830	-0.907	46.039	6.281	6.281	0.000	0.000	0.000	0.000
167	A	190	VAL	0	-0.043	0.000	40.175	0.103	0.103	0.000	0.000	0.000	0.000
168	A	191	HIS	0	-0.003	-0.019	43.062	-0.139	-0.139	0.000	0.000	0.000	0.000
169	A	192	ILE	0	-0.011	0.000	41.905	0.216	0.216	0.000	0.000	0.000	0.000
170	A	193	ILE	0	-0.065	-0.033	41.976	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.016	0.010	45.025	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	195	GLU	-1	-0.831	-0.906	48.028	6.352	6.352	0.000	0.000	0.000	0.000
173	A	196	ASP	-1	-0.866	-0.931	49.786	6.014	6.014	0.000	0.000	0.000	0.000
174	A	197	GLY	0	-0.010	-0.013	52.466	0.037	0.037	0.000	0.000	0.000	0.000
175	A	198	SER	0	-0.113	-0.055	51.567	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	199	LEU	0	-0.012	-0.008	50.890	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	200	GLU	-1	-0.919	-0.927	52.276	5.435	5.435	0.000	0.000	0.000	0.000
178	A	201	ASN	0	-0.062	-0.036	51.726	0.054	0.054	0.000	0.000	0.000	0.000
179	A	202	SER	0	0.009	0.001	47.598	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	203	ASN	0	0.000	-0.017	46.199	0.239	0.239	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.047	0.032	44.794	-0.059	-0.059	0.000	0.000	0.000	0.000
182	A	205	THR	0	0.029	0.023	45.713	0.033	0.033	0.000	0.000	0.000	0.000
183	A	206	THR	0	-0.018	-0.042	41.653	0.123	0.123	0.000	0.000	0.000	0.000
184	A	207	GLU	-1	-0.878	-0.916	42.427	6.617	6.617	0.000	0.000	0.000	0.000
185	A	208	HIS	0	0.067	0.021	43.244	0.230	0.230	0.000	0.000	0.000	0.000
186	A	209	PHE	0	0.034	0.018	34.431	0.147	0.147	0.000	0.000	0.000	0.000
187	A	210	ASN	0	-0.004	-0.018	38.303	0.366	0.366	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.781	0.887	39.080	-6.624	-6.624	0.000	0.000	0.000	0.000
189	A	212	LYS	1	0.872	0.928	37.391	-7.685	-7.685	0.000	0.000	0.000	0.000
190	A	213	HIS	1	0.758	0.858	33.458	-8.548	-8.548	0.000	0.000	0.000	0.000
191	A	214	ASP	-1	-0.834	-0.910	31.577	8.899	8.899	0.000	0.000	0.000	0.000
192	A	215	LEU	0	-0.028	-0.010	31.501	0.214	0.214	0.000	0.000	0.000	0.000
193	A	216	VAL	0	0.016	-0.007	26.986	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	217	PHE	0	-0.013	0.006	27.749	0.164	0.164	0.000	0.000	0.000	0.000
195	A	218	VAL	0	0.009	0.001	21.729	0.076	0.076	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.766	0.895	23.072	-11.108	-11.108	0.000	0.000	0.000	0.000
197	A	220	THR	0	0.037	0.011	17.572	0.391	0.391	0.000	0.000	0.000	0.000
198	A	221	ASP	-1	-0.776	-0.860	18.332	14.799	14.799	0.000	0.000	0.000	0.000
199	A	222	LEU	0	0.003	-0.004	14.944	-0.219	-0.219	0.000	0.000	0.000	0.000
200	A	223	HIS	0	-0.024	0.021	19.643	-0.120	-0.120	0.000	0.000	0.000	0.000
201	A	224	PRO	0	0.000	0.006	22.556	-0.205	-0.205	0.000	0.000	0.000	0.000
202	A	225	GLU	-1	-0.918	-0.966	25.586	10.308	10.308	0.000	0.000	0.000	0.000
203	A	226	ASP	-1	-0.901	-0.956	28.726	8.366	8.366	0.000	0.000	0.000	0.000
204	A	227	PHE	0	-0.015	-0.011	28.814	0.218	0.218	0.000	0.000	0.000	0.000
205	A	228	THR	0	0.031	0.015	30.942	-0.231	-0.231	0.000	0.000	0.000	0.000
206	A	229	PRO	0	-0.008	-0.006	32.309	0.209	0.209	0.000	0.000	0.000	0.000
207	A	230	GLN	0	-0.036	-0.001	30.767	-0.299	-0.299	0.000	0.000	0.000	0.000
208	A	231	MET	0	-0.066	-0.019	31.902	0.224	0.224	0.000	0.000	0.000	0.000
209	A	232	PHE	0	0.031	0.019	31.748	-0.161	-0.161	0.000	0.000	0.000	0.000
210	A	233	PRO	0	-0.002	0.014	36.229	0.010	0.010	0.000	0.000	0.000	0.000
211	A	234	SER	0	-0.010	-0.019	38.919	-0.087	-0.087	0.000	0.000	0.000	0.000
212	A	235	GLN	0	0.067	0.004	41.227	0.162	0.162	0.000	0.000	0.000	0.000
213	A	236	ALA	0	-0.034	-0.006	40.708	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	237	LYS	1	0.865	0.927	33.596	-8.604	-8.604	0.000	0.000	0.000	0.000
215	A	238	ALA	0	0.034	0.020	39.314	0.065	0.065	0.000	0.000	0.000	0.000
216	A	239	LYS	1	0.867	0.919	42.001	-6.691	-6.691	0.000	0.000	0.000	0.000
217	A	240	LEU	0	-0.024	-0.001	37.701	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	241	LEU	0	0.020	0.003	36.986	0.051	0.051	0.000	0.000	0.000	0.000
219	A	242	ARG	1	0.846	0.903	39.895	-6.517	-6.517	0.000	0.000	0.000	0.000
220	A	243	ASP	-1	-0.847	-0.917	43.165	6.698	6.698	0.000	0.000	0.000	0.000
221	A	244	ALA	0	0.021	0.027	38.510	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	245	PHE	0	-0.019	-0.038	38.264	0.078	0.078	0.000	0.000	0.000	0.000
223	A	246	ASN	0	-0.025	-0.020	41.781	-0.042	-0.042	0.000	0.000	0.000	0.000
224	A	247	ASN	0	0.000	0.009	41.637	-0.242	-0.242	0.000	0.000	0.000	0.000
225	A	248	GLU	-1	-0.803	-0.900	37.474	8.218	8.218	0.000	0.000	0.000	0.000
226	A	249	GLU	-1	-0.942	-0.964	41.744	6.394	6.394	0.000	0.000	0.000	0.000
227	A	250	ASP	-1	-0.898	-0.938	44.766	6.663	6.663	0.000	0.000	0.000	0.000
228	A	251	GLU	-1	-1.026	-1.014	42.382	7.076	7.076	0.000	0.000	0.000	0.000
229	A	252	ASP	-1	-0.975	-0.983	41.972	7.184	7.184	0.000	0.000	0.000	0.000
230	A	253	THR	0	-0.027	-0.011	40.065	0.079	0.079	0.000	0.000	0.000	0.000
231	A	254	PHE	0	-0.020	-0.006	37.650	0.232	0.232	0.000	0.000	0.000	0.000
232	A	255	PRO	0	0.046	-0.005	33.737	0.000	0.000	0.000	0.000	0.000	0.000
233	A	256	ASP	-1	-0.950	-0.966	34.115	8.424	8.424	0.000	0.000	0.000	0.000
234	A	257	ILE	0	-0.033	-0.024	35.140	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	258	LEU	0	-0.013	0.015	35.961	-0.180	-0.180	0.000	0.000	0.000	0.000
236	A	259	VAL	0	0.006	-0.005	34.900	0.186	0.186	0.000	0.000	0.000	0.000
237	A	260	PRO	0	0.035	0.017	30.940	0.151	0.151	0.000	0.000	0.000	0.000
238	A	261	ALA	0	0.048	0.051	30.868	0.351	0.351	0.000	0.000	0.000	0.000
239	A	262	TYR	0	0.000	-0.006	31.854	0.106	0.106	0.000	0.000	0.000	0.000
240	A	263	MET	0	-0.017	0.006	30.101	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	264	THR	0	0.022	0.001	26.301	0.316	0.316	0.000	0.000	0.000	0.000
242	A	265	ALA	0	-0.045	-0.018	28.106	0.256	0.256	0.000	0.000	0.000	0.000
243	A	266	HIS	0	-0.005	0.018	30.189	-0.104	-0.104	0.000	0.000	0.000	0.000
244	A	267	SER	0	0.033	0.009	24.978	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	268	LYS	1	0.819	0.905	24.367	-11.564	-11.564	0.000	0.000	0.000	0.000
246	A	269	ASN	0	-0.037	-0.025	26.507	0.076	0.076	0.000	0.000	0.000	0.000
247	A	270	ARG	1	0.795	0.908	27.285	-10.035	-10.035	0.000	0.000	0.000	0.000
248	A	271	VAL	0	-0.034	-0.029	22.453	0.040	0.040	0.000	0.000	0.000	0.000
249	A	272	ARG	1	0.882	0.941	23.953	-11.114	-11.114	0.000	0.000	0.000	0.000
250	A	273	GLN	0	-0.082	-0.043	26.803	-0.072	-0.072	0.000	0.000	0.000	0.000
251	A	274	GLU	-1	-0.943	-0.962	28.897	8.963	8.963	0.000	0.000	0.000	0.000
252	A	275	ASP	-1	-0.923	-0.946	31.446	8.515	8.515	0.000	0.000	0.000	0.000
253	A	276	TYR	0	-0.082	-0.082	26.478	-0.216	-0.216	0.000	0.000	0.000	0.000
254	A	277	THR	0	-0.037	-0.002	24.930	0.220	0.220	0.000	0.000	0.000	0.000
255	A	278	CYS	0	-0.025	-0.007	22.015	0.020	0.020	0.000	0.000	0.000	0.000
256	A	279	LEU	0	-0.003	-0.007	22.196	0.262	0.262	0.000	0.000	0.000	0.000
257	A	280	GLU	-1	-0.790	-0.893	15.919	16.145	16.145	0.000	0.000	0.000	0.000
258	A	281	VAL	0	0.070	0.025	17.597	0.500	0.500	0.000	0.000	0.000	0.000
259	A	282	GLU	-1	-0.741	-0.820	18.727	11.112	11.112	0.000	0.000	0.000	0.000
260	A	283	PHE	0	0.008	-0.005	16.209	0.039	0.039	0.000	0.000	0.000	0.000
261	A	284	ASP	-1	-0.736	-0.856	13.893	17.997	17.997	0.000	0.000	0.000	0.000
262	A	285	SER	0	-0.018	-0.020	15.998	0.431	0.431	0.000	0.000	0.000	0.000
263	A	286	GLN	0	-0.009	0.000	18.433	-0.347	-0.347	0.000	0.000	0.000	0.000
264	A	287	VAL	0	-0.034	-0.013	14.446	-0.130	-0.130	0.000	0.000	0.000	0.000
265	A	288	ALA	0	0.000	0.006	15.290	0.208	0.208	0.000	0.000	0.000	0.000
266	A	289	LEU	0	0.035	0.000	16.506	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	290	GLU	-1	-0.823	-0.884	19.858	12.329	12.329	0.000	0.000	0.000	0.000
268	A	291	LYS	1	0.749	0.863	12.181	-21.080	-21.080	0.000	0.000	0.000	0.000
269	A	292	LEU	0	0.000	0.011	17.428	-0.160	-0.160	0.000	0.000	0.000	0.000
270	A	293	MET	0	-0.039	-0.014	19.492	-0.329	-0.329	0.000	0.000	0.000	0.000
271	A	294	ASN	0	-0.081	-0.037	20.689	-0.829	-0.829	0.000	0.000	0.000	0.000
272	A	295	GLU	-1	-0.950	-0.952	17.461	16.854	16.854	0.000	0.000	0.000	0.000
273	A	296	HIS	0	-0.058	-0.042	18.479	-0.795	-0.795	0.000	0.000	0.000	0.000
274	A	297	GLU	-1	-0.839	-0.928	23.428	9.916	9.916	0.000	0.000	0.000	0.000
275	A	298	GLN	0	-0.067	-0.046	25.953	-0.070	-0.070	0.000	0.000	0.000	0.000
276	A	299	VAL	0	-0.014	-0.001	22.530	-0.257	-0.257	0.000	0.000	0.000	0.000
277	A	300	GLU	-1	-0.791	-0.890	25.866	9.388	9.388	0.000	0.000	0.000	0.000
278	A	301	GLY	0	0.001	-0.010	27.610	-0.154	-0.154	0.000	0.000	0.000	0.000
279	A	302	PHE	0	-0.055	-0.029	22.924	0.144	0.144	0.000	0.000	0.000	0.000
280	A	303	GLU	-1	-0.769	-0.884	26.888	9.146	9.146	0.000	0.000	0.000	0.000
281	A	304	VAL	0	-0.032	-0.005	21.922	0.021	0.021	0.000	0.000	0.000	0.000
282	A	305	GLN	0	-0.100	-0.067	25.082	-0.479	-0.479	0.000	0.000	0.000	0.000
283	A	306	GLN	0	0.024	-0.004	25.135	0.141	0.141	0.000	0.000	0.000	0.000
284	A	307	GLY	0	0.040	0.015	25.350	0.279	0.279	0.000	0.000	0.000	0.000
285	A	308	GLY	0	0.029	0.011	23.988	0.090	0.090	0.000	0.000	0.000	0.000
286	A	309	ILE	0	-0.029	-0.018	20.339	-0.046	-0.046	0.000	0.000	0.000	0.000
287	A	310	LEU	0	-0.011	0.019	25.059	-0.085	-0.085	0.000	0.000	0.000	0.000
288	A	311	VAL	0	0.008	-0.023	24.141	0.092	0.092	0.000	0.000	0.000	0.000
289	A	312	ALA	0	0.004	0.008	27.498	-0.322	-0.322	0.000	0.000	0.000	0.000
290	A	313	LEU	0	-0.009	-0.008	25.443	0.318	0.318	0.000	0.000	0.000	0.000
291	A	314	LYS	1	0.960	0.994	29.383	-10.197	-10.197	0.000	0.000	0.000	0.000
292	A	315	LYS	1	0.790	0.900	31.717	-8.111	-8.111	0.000	0.000	0.000	0.000
293	A	316	ASP	-1	-0.910	-0.958	33.426	8.537	8.537	0.000	0.000	0.000	0.000
294	A	317	SER	0	-0.029	-0.027	28.027	0.244	0.244	0.000	0.000	0.000	0.000
295	A	318	PHE	0	-0.026	-0.001	27.908	0.417	0.417	0.000	0.000	0.000	0.000
296	A	319	PHE	0	-0.052	-0.042	28.227	0.238	0.238	0.000	0.000	0.000	0.000
297	A	320	ASP	-1	-0.826	-0.900	26.036	11.713	11.713	0.000	0.000	0.000	0.000
298	A	321	ASP	-1	-0.832	-0.914	24.283	11.781	11.781	0.000	0.000	0.000	0.000
299	A	322	GLU	-1	-0.880	-0.914	19.909	15.756	15.756	0.000	0.000	0.000	0.000
300	A	323	LEU	0	-0.002	0.005	20.819	0.737	0.737	0.000	0.000	0.000	0.000
301	A	324	ILE	0	-0.022	-0.014	21.062	0.503	0.503	0.000	0.000	0.000	0.000
302	A	325	GLU	-1	-0.893	-0.963	16.908	17.197	17.197	0.000	0.000	0.000	0.000
303	A	326	LYS	1	0.872	0.933	16.606	-15.234	-15.234	0.000	0.000	0.000	0.000
304	A	327	ILE	0	0.011	0.003	16.401	0.786	0.786	0.000	0.000	0.000	0.000
305	A	328	ALA	0	0.004	0.000	17.143	0.456	0.456	0.000	0.000	0.000	0.000
306	A	329	ILE	0	-0.005	-0.008	11.454	1.010	1.010	0.000	0.000	0.000	0.000
307	A	330	ALA	0	0.004	0.027	12.139	1.682	1.682	0.000	0.000	0.000	0.000
308	A	331	ILE	0	0.024	-0.001	13.210	0.603	0.603	0.000	0.000	0.000	0.000
309	A	332	ALA	0	-0.036	-0.016	12.181	0.420	0.420	0.000	0.000	0.000	0.000
310	A	333	THR	0	-0.077	-0.060	7.561	2.191	2.191	0.000	0.000	0.000	0.000
311	A	334	GLU	-1	-0.826	-0.903	8.758	23.936	23.936	0.000	0.000	0.000	0.000
312	A	335	SER	0	-0.039	0.000	11.287	-0.795	-0.795	0.000	0.000	0.000	0.000
313	A	336	ARG	1	0.773	0.857	9.805	-15.062	-15.062	0.000	0.000	0.000	0.000
314	A	337	GLN	0	-0.091	-0.037	10.100	0.951	0.951	0.000	0.000	0.000	0.000
315	A	338	SER	0	-0.043	-0.042	10.236	0.593	0.593	0.000	0.000	0.000	0.000
316	A	339	VAL	0	0.002	0.021	11.854	-0.939	-0.939	0.000	0.000	0.000	0.000
317	A	340	SER	0	-0.095	-0.089	14.336	0.663	0.663	0.000	0.000	0.000	0.000
318	A	341	SER	0	-0.023	-0.014	17.003	-0.480	-0.480	0.000	0.000	0.000	0.000
319	A	342	VAL	0	0.015	0.010	17.493	0.087	0.087	0.000	0.000	0.000	0.000
320	A	343	SER	0	-0.038	-0.011	20.522	-0.242	-0.242	0.000	0.000	0.000	0.000
321	A	344	PHE	0	0.017	0.002	20.412	0.038	0.038	0.000	0.000	0.000	0.000
322	A	345	ASP	-1	-0.769	-0.871	26.068	9.594	9.594	0.000	0.000	0.000	0.000
323	A	346	LEU	0	-0.017	0.008	29.819	-0.042	-0.042	0.000	0.000	0.000	0.000
324	A	347	LEU	0	-0.060	-0.035	32.026	-0.283	-0.283	0.000	0.000	0.000	0.000
325	A	348	LYS	1	0.989	1.002	34.692	-8.282	-8.282	0.000	0.000	0.000	0.000
326	A	349	LEU	0	0.021	0.008	38.070	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	350	GLY	0	-0.005	0.001	40.944	-0.096	-0.096	0.000	0.000	0.000	0.000
328	A	351	PRO	0	-0.061	-0.037	42.960	-0.097	-0.097	0.000	0.000	0.000	0.000
329	A	352	GLY	0	0.077	0.046	46.102	0.091	0.091	0.000	0.000	0.000	0.000
330	A	353	ALA	0	0.008	-0.006	48.271	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	354	SER	0	-0.072	-0.030	49.183	-0.186	-0.186	0.000	0.000	0.000	0.000
332	A	355	LEU	0	0.012	0.021	51.228	0.076	0.076	0.000	0.000	0.000	0.000
333	A	356	VAL	0	0.011	0.001	49.290	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	357	THR	0	0.006	-0.011	52.587	-0.108	-0.108	0.000	0.000	0.000	0.000
335	A	358	LEU	0	0.035	-0.012	53.922	0.088	0.088	0.000	0.000	0.000	0.000
336	A	359	ALA	0	-0.010	0.000	55.272	0.025	0.025	0.000	0.000	0.000	0.000
337	A	360	ASN	0	-0.009	0.000	52.512	0.115	0.115	0.000	0.000	0.000	0.000
338	A	361	SER	0	0.039	0.022	50.206	0.142	0.142	0.000	0.000	0.000	0.000
339	A	362	ARG	1	0.942	0.966	46.707	-6.346	-6.346	0.000	0.000	0.000	0.000
340	A	363	ARG	1	0.890	0.961	48.357	-6.070	-6.070	0.000	0.000	0.000	0.000
341	A	364	PHE	0	-0.007	-0.012	44.244	0.010	0.010	0.000	0.000	0.000	0.000
342	A	365	GLU	-1	-0.852	-0.912	40.911	7.389	7.389	0.000	0.000	0.000	0.000
343	A	366	PRO	0	-0.019	-0.018	39.060	0.031	0.031	0.000	0.000	0.000	0.000
344	A	367	GLU	-1	-0.852	-0.921	36.224	8.002	8.002	0.000	0.000	0.000	0.000
345	A	368	CYS	0	-0.059	-0.041	33.257	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	369	ARG	1	0.894	0.927	27.412	-10.364	-10.364	0.000	0.000	0.000	0.000
347	A	370	VAL	0	0.012	0.008	24.730	-0.094	-0.094	0.000	0.000	0.000	0.000
348	A	371	VAL	0	-0.030	-0.017	23.274	0.157	0.157	0.000	0.000	0.000	0.000
349	A	372	LEU	0	0.043	0.031	18.690	0.003	0.003	0.000	0.000	0.000	0.000
350	A	373	GLN	0	-0.024	-0.006	19.307	0.486	0.486	0.000	0.000	0.000	0.000
351	A	374	ILE	0	-0.034	-0.023	13.037	0.654	0.654	0.000	0.000	0.000	0.000
352	A	375	GLU	-1	-0.800	-0.872	11.081	23.344	23.344	0.000	0.000	0.000	0.000
353	A	376	VAL	0	0.049	0.026	8.238	1.635	1.635	0.000	0.000	0.000	0.000
354	A	377	LYS	1	0.909	0.959	8.065	-25.137	-25.137	0.000	0.000	0.000	0.000
355	A	378	PRO	0	0.043	0.019	4.563	3.101	3.141	-0.001	-0.041	0.002	0.000
356	A	379	VAL	0	-0.074	-0.037	2.402	-5.223	-4.469	1.872	-0.740	-1.886	0.004
357	A	380	SER	0	-0.027	-0.032	1.597	-31.989	-35.903	19.131	-9.288	-5.930	0.053

Top

Graph

Manual

About

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