FMO DATABASE

FMODB ID: Q1Q9Y

Calculation Name: 4LQ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LQ8

Chain ID: A

ChEMBL ID:

UniProt ID: B0BXR4

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4215561.514131
FMO2-HF: Nuclear repulsion	4100993.815112
FMO2-HF: Total energy	-114567.69902
FMO2-MP2: Total energy	-114905.201541

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:49:GLU)

Summations of interaction energy for fragment #1(A:49: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.
14.142	25.355	8.961	-9.238	-10.934	0.05

Interaction energy analysis for fragmet #1(A:49:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.925 / q_NPA : -0.975

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	51	ASP	-1	-0.866	-0.944	3.212	46.852	49.339	0.074	-1.272	-1.289	0.000
4	A	52	ASP	-1	-0.710	-0.808	5.925	27.790	27.790	0.000	0.000	0.000	0.000
5	A	53	GLY	0	-0.007	-0.007	9.293	0.446	0.446	0.000	0.000	0.000	0.000
6	A	54	PHE	0	-0.041	-0.026	12.246	-0.866	-0.866	0.000	0.000	0.000	0.000
7	A	55	ILE	0	0.019	0.012	15.980	0.111	0.111	0.000	0.000	0.000	0.000
8	A	56	VAL	0	-0.004	0.000	19.365	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	57	THR	0	0.011	0.012	22.538	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	58	SER	0	0.050	0.035	25.901	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	74	ASN	0	-0.028	-0.033	37.842	0.103	0.103	0.000	0.000	0.000	0.000
12	A	75	ILE	0	0.027	0.025	31.925	0.117	0.117	0.000	0.000	0.000	0.000
13	A	76	SER	0	-0.019	-0.018	32.349	-0.177	-0.177	0.000	0.000	0.000	0.000
14	A	77	PRO	0	0.014	0.013	27.746	0.137	0.137	0.000	0.000	0.000	0.000
15	A	78	ASP	-1	-0.852	-0.918	27.896	9.948	9.948	0.000	0.000	0.000	0.000
16	A	79	SER	0	-0.060	-0.044	30.177	-0.361	-0.361	0.000	0.000	0.000	0.000
17	A	80	GLN	0	0.020	0.006	33.195	0.010	0.010	0.000	0.000	0.000	0.000
18	A	81	THR	0	-0.038	-0.028	34.169	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	82	SER	0	-0.003	0.013	28.814	0.094	0.094	0.000	0.000	0.000	0.000
20	A	83	ASP	-1	-0.739	-0.851	25.481	11.855	11.855	0.000	0.000	0.000	0.000
21	A	84	PRO	0	-0.006	-0.036	24.857	0.100	0.100	0.000	0.000	0.000	0.000
22	A	85	ILE	0	-0.031	0.011	19.998	0.343	0.343	0.000	0.000	0.000	0.000
23	A	86	THR	0	0.014	-0.026	22.491	0.512	0.512	0.000	0.000	0.000	0.000
24	A	87	LYS	1	0.794	0.915	24.620	-9.878	-9.878	0.000	0.000	0.000	0.000
25	A	88	ALA	0	0.050	0.028	21.578	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	89	VAL	0	0.011	0.004	19.155	0.242	0.242	0.000	0.000	0.000	0.000
27	A	90	ARG	1	0.865	0.916	21.643	-10.706	-10.706	0.000	0.000	0.000	0.000
28	A	91	GLU	-1	-0.959	-0.984	24.806	10.666	10.666	0.000	0.000	0.000	0.000
29	A	92	THR	0	-0.089	-0.048	20.079	0.174	0.174	0.000	0.000	0.000	0.000
30	A	93	ILE	0	-0.031	-0.004	16.953	0.323	0.323	0.000	0.000	0.000	0.000
31	A	94	ILE	0	0.001	-0.001	21.159	-0.307	-0.307	0.000	0.000	0.000	0.000
32	A	95	GLN	0	-0.076	-0.050	24.308	-0.263	-0.263	0.000	0.000	0.000	0.000
33	A	96	PRO	0	0.046	0.019	23.319	-0.252	-0.252	0.000	0.000	0.000	0.000
34	A	97	GLN	0	-0.065	-0.045	20.257	-0.541	-0.541	0.000	0.000	0.000	0.000
35	A	98	LYS	1	0.817	0.912	24.649	-10.446	-10.446	0.000	0.000	0.000	0.000
36	A	99	ASP	-1	-0.838	-0.909	28.163	9.691	9.691	0.000	0.000	0.000	0.000
37	A	100	ASN	0	-0.083	-0.061	24.938	-0.409	-0.409	0.000	0.000	0.000	0.000
38	A	101	LEU	0	-0.005	0.004	27.908	-0.210	-0.210	0.000	0.000	0.000	0.000
39	A	102	ILE	0	0.043	0.014	29.278	-0.292	-0.292	0.000	0.000	0.000	0.000
40	A	103	GLU	-1	-0.930	-0.960	30.831	8.535	8.535	0.000	0.000	0.000	0.000
41	A	104	GLN	0	-0.132	-0.074	30.095	0.019	0.019	0.000	0.000	0.000	0.000
42	A	105	ILE	0	0.042	0.024	32.212	-0.232	-0.232	0.000	0.000	0.000	0.000
43	A	106	LEU	0	-0.013	-0.013	34.949	-0.295	-0.295	0.000	0.000	0.000	0.000
44	A	107	LYS	1	0.888	0.948	30.632	-9.649	-9.649	0.000	0.000	0.000	0.000
45	A	108	ASP	-1	-0.789	-0.901	34.509	8.787	8.787	0.000	0.000	0.000	0.000
46	A	109	LEU	0	-0.034	0.000	37.324	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	110	ALA	0	-0.029	-0.009	40.151	-0.259	-0.259	0.000	0.000	0.000	0.000
48	A	111	ALA	0	-0.033	-0.012	39.894	-0.164	-0.164	0.000	0.000	0.000	0.000
49	A	112	LEU	0	-0.007	0.012	41.802	-0.036	-0.036	0.000	0.000	0.000	0.000
50	A	113	THR	0	-0.022	-0.024	43.804	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	114	ASP	-1	-0.859	-0.923	47.030	6.233	6.233	0.000	0.000	0.000	0.000
52	A	115	ARG	1	0.859	0.890	44.369	-6.660	-6.660	0.000	0.000	0.000	0.000
53	A	116	ASP	-1	-0.875	-0.917	48.694	5.964	5.964	0.000	0.000	0.000	0.000
54	A	117	LEU	0	-0.022	-0.007	44.801	0.070	0.070	0.000	0.000	0.000	0.000
55	A	118	ALA	0	-0.047	-0.029	44.019	0.128	0.128	0.000	0.000	0.000	0.000
56	A	119	GLU	-1	-0.943	-0.973	44.315	6.697	6.697	0.000	0.000	0.000	0.000
57	A	120	GLN	0	-0.019	-0.001	46.585	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	121	LYS	1	0.792	0.882	40.284	-7.385	-7.385	0.000	0.000	0.000	0.000
59	A	122	ARG	1	0.998	0.996	40.313	-7.179	-7.179	0.000	0.000	0.000	0.000
60	A	123	LYS	1	0.859	0.933	42.491	-6.360	-6.360	0.000	0.000	0.000	0.000
61	A	124	GLU	-1	-0.880	-0.935	42.937	7.087	7.087	0.000	0.000	0.000	0.000
62	A	125	ILE	0	-0.013	-0.005	37.408	0.094	0.094	0.000	0.000	0.000	0.000
63	A	126	GLU	-1	-0.898	-0.959	39.835	7.807	7.807	0.000	0.000	0.000	0.000
64	A	127	GLU	-1	-0.868	-0.932	41.569	6.515	6.515	0.000	0.000	0.000	0.000
65	A	128	GLU	-1	-0.873	-0.939	38.623	7.956	7.956	0.000	0.000	0.000	0.000
66	A	129	LYS	1	0.888	0.942	35.767	-8.106	-8.106	0.000	0.000	0.000	0.000
67	A	130	GLU	-1	-0.962	-0.964	38.643	7.312	7.312	0.000	0.000	0.000	0.000
68	A	131	LYS	1	0.859	0.941	41.447	-7.009	-7.009	0.000	0.000	0.000	0.000
69	A	132	ASP	-1	-0.820	-0.906	36.516	8.521	8.521	0.000	0.000	0.000	0.000
70	A	133	LYS	1	1.005	1.005	31.608	-9.274	-9.274	0.000	0.000	0.000	0.000
71	A	134	THR	0	-0.099	-0.053	32.219	0.274	0.274	0.000	0.000	0.000	0.000
72	A	135	LEU	0	0.001	0.001	32.914	0.238	0.238	0.000	0.000	0.000	0.000
73	A	136	SER	0	0.047	0.031	34.826	0.099	0.099	0.000	0.000	0.000	0.000
74	A	137	THR	0	-0.022	-0.015	35.830	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	138	PHE	0	0.002	-0.016	34.450	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	139	PHE	0	0.005	-0.019	31.231	0.058	0.058	0.000	0.000	0.000	0.000
77	A	140	GLY	0	0.015	0.033	34.666	0.135	0.135	0.000	0.000	0.000	0.000
78	A	141	ASN	0	-0.014	0.003	36.620	-0.219	-0.219	0.000	0.000	0.000	0.000
79	A	142	PRO	0	-0.017	-0.027	38.208	0.140	0.140	0.000	0.000	0.000	0.000
80	A	143	ALA	0	0.000	-0.004	39.281	0.052	0.052	0.000	0.000	0.000	0.000
81	A	144	ASN	0	0.018	0.004	37.177	-0.211	-0.211	0.000	0.000	0.000	0.000
82	A	145	ARG	1	0.943	0.986	34.288	-8.638	-8.638	0.000	0.000	0.000	0.000
83	A	146	GLU	-1	-0.906	-0.947	34.998	7.845	7.845	0.000	0.000	0.000	0.000
84	A	147	PHE	0	0.005	-0.004	36.113	0.115	0.115	0.000	0.000	0.000	0.000
85	A	148	ILE	0	-0.016	-0.010	30.839	0.196	0.196	0.000	0.000	0.000	0.000
86	A	149	ASP	-1	-0.886	-0.958	31.359	9.942	9.942	0.000	0.000	0.000	0.000
87	A	150	LYS	1	0.972	0.987	31.522	-7.859	-7.859	0.000	0.000	0.000	0.000
88	A	151	ALA	0	-0.012	0.003	31.214	0.103	0.103	0.000	0.000	0.000	0.000
89	A	152	LEU	0	-0.045	-0.040	25.943	0.326	0.326	0.000	0.000	0.000	0.000
90	A	153	GLU	-1	-0.967	-0.960	26.836	9.915	9.915	0.000	0.000	0.000	0.000
91	A	154	LYS	1	0.846	0.935	28.865	-9.222	-9.222	0.000	0.000	0.000	0.000
92	A	155	PRO	0	0.065	0.028	25.304	0.389	0.389	0.000	0.000	0.000	0.000
93	A	156	GLU	-1	-0.934	-0.979	24.736	10.433	10.433	0.000	0.000	0.000	0.000
94	A	157	LEU	0	-0.035	-0.010	25.682	0.197	0.197	0.000	0.000	0.000	0.000
95	A	158	LYS	1	0.903	0.932	18.565	-14.917	-14.917	0.000	0.000	0.000	0.000
96	A	159	LYS	1	0.964	0.986	20.790	-11.334	-11.334	0.000	0.000	0.000	0.000
97	A	160	LYS	1	0.841	0.920	20.495	-10.346	-10.346	0.000	0.000	0.000	0.000
98	A	161	LEU	0	0.043	0.024	21.086	0.251	0.251	0.000	0.000	0.000	0.000
99	A	162	GLU	-1	-0.741	-0.850	16.628	16.582	16.582	0.000	0.000	0.000	0.000
100	A	163	SER	0	-0.095	-0.044	16.228	0.664	0.664	0.000	0.000	0.000	0.000
101	A	164	ILE	0	0.001	-0.010	17.237	0.356	0.356	0.000	0.000	0.000	0.000
102	A	165	GLU	-1	-0.698	-0.833	15.721	15.874	15.874	0.000	0.000	0.000	0.000
103	A	166	ILE	0	-0.012	-0.001	11.308	0.589	0.589	0.000	0.000	0.000	0.000
104	A	167	ALA	0	-0.056	-0.028	13.154	0.718	0.718	0.000	0.000	0.000	0.000
105	A	168	GLY	0	0.061	0.031	15.648	-0.064	-0.064	0.000	0.000	0.000	0.000
106	A	169	TYR	0	0.041	-0.012	12.606	0.202	0.202	0.000	0.000	0.000	0.000
107	A	170	LYS	1	0.867	0.960	9.692	-22.018	-22.018	0.000	0.000	0.000	0.000
108	A	171	ASN	0	0.001	0.001	12.972	0.431	0.431	0.000	0.000	0.000	0.000
109	A	172	VAL	0	0.029	0.038	16.402	-0.475	-0.475	0.000	0.000	0.000	0.000
110	A	173	HIS	0	0.003	-0.001	11.058	-0.914	-0.914	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.025	-0.025	12.391	0.803	0.803	0.000	0.000	0.000	0.000
112	A	175	THR	0	-0.051	-0.014	14.898	-0.695	-0.695	0.000	0.000	0.000	0.000
113	A	176	PHE	0	0.007	0.000	17.704	-0.601	-0.601	0.000	0.000	0.000	0.000
114	A	177	SER	0	0.025	0.030	12.961	0.218	0.218	0.000	0.000	0.000	0.000
115	A	178	ALA	0	0.004	-0.001	15.645	-0.860	-0.860	0.000	0.000	0.000	0.000
116	A	179	ALA	0	-0.073	-0.033	12.950	-0.604	-0.604	0.000	0.000	0.000	0.000
117	A	180	SER	0	-0.057	-0.048	14.957	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	181	GLY	0	-0.025	-0.001	16.976	-0.746	-0.746	0.000	0.000	0.000	0.000
119	A	182	TYR	0	0.010	0.010	19.216	-0.854	-0.854	0.000	0.000	0.000	0.000
120	A	183	PRO	0	-0.005	-0.022	20.442	0.555	0.555	0.000	0.000	0.000	0.000
121	A	184	GLY	0	0.025	0.014	21.679	-0.154	-0.154	0.000	0.000	0.000	0.000
122	A	185	GLY	0	-0.007	0.004	18.732	0.140	0.140	0.000	0.000	0.000	0.000
123	A	186	PHE	0	-0.025	-0.020	14.013	0.458	0.458	0.000	0.000	0.000	0.000
124	A	187	LYS	1	0.943	0.975	13.343	-16.562	-16.562	0.000	0.000	0.000	0.000
125	A	188	PRO	0	0.007	-0.003	8.822	-0.363	-0.363	0.000	0.000	0.000	0.000
126	A	189	VAL	0	-0.005	0.007	10.847	-1.792	-1.792	0.000	0.000	0.000	0.000
127	A	190	GLN	0	-0.015	-0.010	11.254	3.027	3.027	0.000	0.000	0.000	0.000
128	A	191	TRP	0	-0.063	-0.039	10.079	-2.395	-2.395	0.000	0.000	0.000	0.000
129	A	192	GLU	-1	-0.964	-0.972	12.973	17.592	17.592	0.000	0.000	0.000	0.000
130	A	193	ASN	0	-0.031	-0.035	12.730	0.725	0.725	0.000	0.000	0.000	0.000
131	A	194	HIS	0	0.069	0.041	15.716	-0.908	-0.908	0.000	0.000	0.000	0.000
132	A	195	VAL	0	-0.026	-0.013	19.241	0.186	0.186	0.000	0.000	0.000	0.000
133	A	196	SER	0	-0.091	-0.052	21.845	-0.396	-0.396	0.000	0.000	0.000	0.000
134	A	197	ALA	0	0.029	0.029	21.475	-0.287	-0.287	0.000	0.000	0.000	0.000
135	A	198	SER	0	-0.004	-0.021	18.365	0.654	0.654	0.000	0.000	0.000	0.000
136	A	199	ASP	-1	-0.941	-0.964	16.666	17.123	17.123	0.000	0.000	0.000	0.000
137	A	200	LEU	0	0.009	0.015	17.144	0.399	0.399	0.000	0.000	0.000	0.000
138	A	201	ARG	1	0.882	0.946	8.376	-29.342	-29.342	0.000	0.000	0.000	0.000
139	A	202	ALA	0	0.011	0.005	15.864	-0.600	-0.600	0.000	0.000	0.000	0.000
140	A	203	THR	0	-0.023	-0.012	15.698	0.535	0.535	0.000	0.000	0.000	0.000
141	A	204	VAL	0	0.019	0.020	17.825	-0.514	-0.514	0.000	0.000	0.000	0.000
142	A	205	VAL	0	-0.003	-0.002	19.111	0.368	0.368	0.000	0.000	0.000	0.000
143	A	206	LYS	1	0.928	0.959	21.583	-13.098	-13.098	0.000	0.000	0.000	0.000
144	A	207	ASN	0	0.034	0.008	23.605	0.379	0.379	0.000	0.000	0.000	0.000
145	A	208	ASP	-1	-0.906	-0.958	26.174	11.730	11.730	0.000	0.000	0.000	0.000
146	A	209	ALA	0	-0.069	-0.023	27.368	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	210	GLY	0	-0.038	-0.014	26.929	-0.173	-0.173	0.000	0.000	0.000	0.000
148	A	211	ASP	-1	-0.941	-0.968	28.013	10.026	10.026	0.000	0.000	0.000	0.000
149	A	212	GLU	-1	-0.904	-0.951	25.197	12.378	12.378	0.000	0.000	0.000	0.000
150	A	213	LEU	0	-0.007	-0.009	24.517	-0.359	-0.359	0.000	0.000	0.000	0.000
151	A	214	CYS	0	-0.028	-0.002	22.879	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	215	THR	0	0.019	-0.009	21.395	0.510	0.510	0.000	0.000	0.000	0.000
153	A	216	LEU	0	-0.039	-0.009	17.249	-0.183	-0.183	0.000	0.000	0.000	0.000
154	A	217	ASN	0	0.032	0.006	18.782	0.631	0.631	0.000	0.000	0.000	0.000
155	A	218	GLU	-1	-0.815	-0.911	11.677	26.839	26.839	0.000	0.000	0.000	0.000
156	A	219	THR	0	0.036	0.014	16.475	-0.202	-0.202	0.000	0.000	0.000	0.000
157	A	220	THR	0	-0.024	-0.026	13.124	1.363	1.363	0.000	0.000	0.000	0.000
158	A	221	VAL	0	-0.001	0.003	15.574	-1.048	-1.048	0.000	0.000	0.000	0.000
159	A	222	LYS	1	0.953	0.964	13.875	-20.987	-20.987	0.000	0.000	0.000	0.000
160	A	223	THR	0	-0.034	-0.027	16.976	-0.164	-0.164	0.000	0.000	0.000	0.000
161	A	224	LYS	1	0.980	1.001	19.928	-13.605	-13.605	0.000	0.000	0.000	0.000
162	A	225	PRO	0	0.008	0.021	19.579	0.358	0.358	0.000	0.000	0.000	0.000
163	A	226	PHE	0	0.019	-0.002	18.857	-0.869	-0.869	0.000	0.000	0.000	0.000
164	A	227	THR	0	-0.024	0.031	20.388	0.997	0.997	0.000	0.000	0.000	0.000
165	A	228	LEU	0	0.047	0.041	18.679	-0.523	-0.523	0.000	0.000	0.000	0.000
166	A	229	ALA	0	0.003	-0.018	22.679	0.079	0.079	0.000	0.000	0.000	0.000
167	A	230	LYS	1	0.891	0.955	17.844	-16.076	-16.076	0.000	0.000	0.000	0.000
168	A	231	GLN	0	-0.033	-0.019	22.413	-0.408	-0.408	0.000	0.000	0.000	0.000
169	A	232	ASP	-1	-0.885	-0.923	24.016	12.488	12.488	0.000	0.000	0.000	0.000
170	A	233	GLY	0	-0.011	-0.004	25.896	-0.346	-0.346	0.000	0.000	0.000	0.000
171	A	234	THR	0	-0.090	-0.063	21.531	-0.093	-0.093	0.000	0.000	0.000	0.000
172	A	235	GLN	0	0.000	-0.002	22.974	0.112	0.112	0.000	0.000	0.000	0.000
173	A	236	VAL	0	0.001	-0.007	16.623	0.402	0.402	0.000	0.000	0.000	0.000
174	A	237	GLN	0	-0.024	-0.006	18.425	0.181	0.181	0.000	0.000	0.000	0.000
175	A	238	ILE	0	-0.012	0.007	15.058	1.316	1.316	0.000	0.000	0.000	0.000
176	A	239	SER	0	-0.008	-0.024	14.180	-0.523	-0.523	0.000	0.000	0.000	0.000
177	A	240	SER	0	-0.022	-0.019	12.020	-0.927	-0.927	0.000	0.000	0.000	0.000
178	A	241	TYR	0	0.007	0.015	13.150	0.854	0.854	0.000	0.000	0.000	0.000
179	A	242	ARG	1	0.750	0.837	9.435	-28.769	-28.769	0.000	0.000	0.000	0.000
180	A	243	GLU	-1	-0.927	-0.976	14.680	15.114	15.114	0.000	0.000	0.000	0.000
181	A	244	ILE	0	-0.012	-0.024	13.300	0.278	0.278	0.000	0.000	0.000	0.000
182	A	245	ASP	-1	-0.926	-0.954	17.712	12.598	12.598	0.000	0.000	0.000	0.000
183	A	246	PHE	0	-0.029	-0.026	15.948	-0.186	-0.186	0.000	0.000	0.000	0.000
184	A	247	PRO	0	0.059	0.050	21.562	-0.548	-0.548	0.000	0.000	0.000	0.000
185	A	248	ILE	0	-0.009	0.003	24.986	0.108	0.108	0.000	0.000	0.000	0.000
186	A	249	LYS	1	0.898	0.933	27.651	-9.639	-9.639	0.000	0.000	0.000	0.000
187	A	250	LEU	0	0.006	0.010	25.233	0.157	0.157	0.000	0.000	0.000	0.000
188	A	251	ASP	-1	-0.947	-0.974	29.750	9.473	9.473	0.000	0.000	0.000	0.000
189	A	252	GLN	0	-0.034	-0.011	27.654	-0.094	-0.094	0.000	0.000	0.000	0.000
190	A	253	ALA	0	-0.047	-0.015	29.117	-0.357	-0.357	0.000	0.000	0.000	0.000
191	A	254	ASP	-1	-0.849	-0.935	30.144	9.351	9.351	0.000	0.000	0.000	0.000
192	A	255	GLY	0	0.022	0.007	28.435	0.285	0.285	0.000	0.000	0.000	0.000
193	A	256	SER	0	-0.027	-0.014	25.939	-0.204	-0.204	0.000	0.000	0.000	0.000
194	A	257	MET	0	-0.018	-0.022	20.878	0.373	0.373	0.000	0.000	0.000	0.000
195	A	258	HIS	0	-0.033	-0.009	19.489	0.273	0.273	0.000	0.000	0.000	0.000
196	A	259	LEU	0	-0.010	-0.009	16.242	0.802	0.802	0.000	0.000	0.000	0.000
197	A	260	SER	0	-0.005	-0.018	12.609	-1.024	-1.024	0.000	0.000	0.000	0.000
198	A	261	MET	0	-0.014	0.013	11.071	2.301	2.301	0.000	0.000	0.000	0.000
199	A	262	VAL	0	-0.027	-0.016	5.568	-0.717	-0.717	0.000	0.000	0.000	0.000
200	A	263	ALA	0	0.018	0.020	8.812	-0.363	-0.363	0.000	0.000	0.000	0.000
201	A	264	LEU	0	-0.036	-0.015	7.135	4.097	4.097	0.000	0.000	0.000	0.000
202	A	265	LYS	1	0.937	0.961	5.549	-44.553	-44.553	0.000	0.000	0.000	0.000
203	A	266	ALA	0	0.043	0.017	9.747	-0.204	-0.204	0.000	0.000	0.000	0.000
204	A	267	ASP	-1	-0.850	-0.910	8.548	32.786	32.786	0.000	0.000	0.000	0.000
205	A	268	GLY	0	-0.003	-0.002	9.577	0.596	0.596	0.000	0.000	0.000	0.000
206	A	269	THR	0	-0.061	-0.038	4.198	4.310	4.572	-0.001	-0.034	-0.227	0.000
207	A	270	LYS	1	0.916	0.959	2.178	-101.781	-98.193	6.638	-4.842	-5.384	0.059
208	A	271	PRO	0	0.023	0.034	3.400	4.555	5.824	0.069	-0.385	-0.953	-0.002
209	A	272	SER	0	0.003	-0.017	2.207	3.338	5.362	2.070	-2.323	-1.770	-0.012
210	A	273	LYS	1	0.960	0.946	3.187	-48.633	-47.155	0.112	-0.374	-1.215	0.005
211	A	274	ASP	-1	-0.956	-0.981	4.901	22.414	22.519	-0.001	-0.008	-0.096	0.000
212	A	275	LYS	1	0.926	0.953	6.767	-26.642	-26.642	0.000	0.000	0.000	0.000
213	A	276	ALA	0	-0.035	0.008	5.884	-0.877	-0.877	0.000	0.000	0.000	0.000
214	A	277	VAL	0	0.028	0.027	7.861	-1.966	-1.966	0.000	0.000	0.000	0.000
215	A	278	TYR	0	-0.031	-0.028	7.759	2.013	2.013	0.000	0.000	0.000	0.000
216	A	279	PHE	0	0.038	0.021	12.434	-1.370	-1.370	0.000	0.000	0.000	0.000
217	A	280	THR	0	-0.045	-0.042	14.798	0.829	0.829	0.000	0.000	0.000	0.000
218	A	281	ALA	0	0.012	0.009	17.077	-0.704	-0.704	0.000	0.000	0.000	0.000
219	A	282	HIS	0	0.010	0.021	19.224	0.694	0.694	0.000	0.000	0.000	0.000
220	A	283	TYR	0	0.000	-0.023	21.255	-0.296	-0.296	0.000	0.000	0.000	0.000
221	A	284	GLU	-1	-0.764	-0.873	25.282	10.954	10.954	0.000	0.000	0.000	0.000
222	A	285	GLU	-1	-0.924	-0.953	28.087	9.483	9.483	0.000	0.000	0.000	0.000
223	A	286	GLY	0	0.024	0.013	30.921	-0.192	-0.192	0.000	0.000	0.000	0.000
224	A	287	PRO	0	-0.049	-0.045	33.654	-0.137	-0.137	0.000	0.000	0.000	0.000
225	A	288	ASN	0	-0.056	-0.035	35.215	-0.035	-0.035	0.000	0.000	0.000	0.000
226	A	289	GLY	0	0.089	0.064	34.584	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	290	LYS	1	0.819	0.917	31.716	-8.983	-8.983	0.000	0.000	0.000	0.000
228	A	291	PRO	0	0.015	0.026	26.701	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	292	GLN	0	0.002	-0.012	28.787	-0.179	-0.179	0.000	0.000	0.000	0.000
230	A	293	LEU	0	0.000	0.007	23.850	0.187	0.187	0.000	0.000	0.000	0.000
231	A	294	LYS	1	0.926	0.976	26.560	-10.106	-10.106	0.000	0.000	0.000	0.000
232	A	295	GLU	-1	-0.716	-0.823	24.224	10.966	10.966	0.000	0.000	0.000	0.000
233	A	296	ILE	0	0.004	0.003	21.255	0.451	0.451	0.000	0.000	0.000	0.000
234	A	297	SER	0	-0.009	-0.006	18.609	-0.259	-0.259	0.000	0.000	0.000	0.000
235	A	298	SER	0	0.023	0.003	17.125	0.365	0.365	0.000	0.000	0.000	0.000
236	A	299	PRO	0	-0.006	0.011	15.027	-0.741	-0.741	0.000	0.000	0.000	0.000
237	A	300	LYS	1	0.857	0.955	17.940	-13.982	-13.982	0.000	0.000	0.000	0.000
238	A	301	PRO	0	-0.007	-0.014	21.437	0.066	0.066	0.000	0.000	0.000	0.000
239	A	302	LEU	0	-0.035	-0.009	18.717	0.613	0.613	0.000	0.000	0.000	0.000
240	A	303	LYS	1	0.833	0.909	20.709	-12.975	-12.975	0.000	0.000	0.000	0.000
241	A	304	PHE	0	0.012	0.004	21.124	0.536	0.536	0.000	0.000	0.000	0.000
242	A	305	ALA	0	0.004	0.005	21.059	-0.455	-0.455	0.000	0.000	0.000	0.000
243	A	306	GLY	0	0.047	0.032	23.062	-0.026	-0.026	0.000	0.000	0.000	0.000
244	A	307	THR	0	-0.059	-0.054	26.741	-0.030	-0.030	0.000	0.000	0.000	0.000
245	A	308	GLY	0	0.007	0.006	28.777	-0.270	-0.270	0.000	0.000	0.000	0.000
246	A	309	ASP	-1	-0.876	-0.948	27.372	10.856	10.856	0.000	0.000	0.000	0.000
247	A	310	ASP	-1	-0.926	-0.966	24.798	12.359	12.359	0.000	0.000	0.000	0.000
248	A	311	ALA	0	-0.028	0.011	23.259	0.623	0.623	0.000	0.000	0.000	0.000
249	A	312	ILE	0	0.002	0.005	17.071	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	313	ALA	0	0.029	0.020	18.040	-0.393	-0.393	0.000	0.000	0.000	0.000
251	A	314	TYR	0	-0.001	-0.020	16.641	1.175	1.175	0.000	0.000	0.000	0.000
252	A	315	ILE	0	-0.020	-0.004	13.760	-0.893	-0.893	0.000	0.000	0.000	0.000
253	A	316	GLU	-1	-0.811	-0.904	16.285	15.424	15.424	0.000	0.000	0.000	0.000
254	A	317	HIS	0	-0.062	-0.048	13.437	0.047	0.047	0.000	0.000	0.000	0.000
255	A	318	GLY	0	-0.010	-0.007	14.192	1.181	1.181	0.000	0.000	0.000	0.000
256	A	319	GLY	0	-0.021	-0.004	15.399	0.326	0.326	0.000	0.000	0.000	0.000
257	A	320	GLU	-1	-0.972	-0.977	12.165	21.205	21.205	0.000	0.000	0.000	0.000
258	A	321	ILE	0	0.006	-0.003	14.544	-0.529	-0.529	0.000	0.000	0.000	0.000
259	A	322	TYR	0	-0.043	-0.018	8.532	3.075	3.075	0.000	0.000	0.000	0.000
260	A	323	THR	0	0.016	0.005	12.481	-1.674	-1.674	0.000	0.000	0.000	0.000
261	A	324	LEU	0	-0.001	-0.013	12.431	1.793	1.793	0.000	0.000	0.000	0.000
262	A	325	ALA	0	0.001	0.008	13.192	-0.466	-0.466	0.000	0.000	0.000	0.000
263	A	326	VAL	0	-0.003	0.005	15.052	-0.670	-0.670	0.000	0.000	0.000	0.000
264	A	327	THR	0	0.088	0.046	18.719	0.083	0.083	0.000	0.000	0.000	0.000
265	A	328	ARG	1	0.944	0.969	21.690	-11.264	-11.264	0.000	0.000	0.000	0.000
266	A	329	GLY	0	0.038	0.008	24.704	-0.329	-0.329	0.000	0.000	0.000	0.000
267	A	330	LYS	1	0.855	0.951	21.838	-12.968	-12.968	0.000	0.000	0.000	0.000
268	A	331	TYR	0	-0.004	-0.023	21.978	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	332	LYS	1	0.850	0.924	24.043	-11.242	-11.242	0.000	0.000	0.000	0.000
270	A	333	GLU	-1	-0.913	-0.955	27.196	10.822	10.822	0.000	0.000	0.000	0.000
271	A	334	MET	0	-0.052	-0.023	20.970	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	335	MET	0	-0.017	-0.002	25.772	-0.042	-0.042	0.000	0.000	0.000	0.000
273	A	336	LYS	1	0.948	0.981	27.767	-9.169	-9.169	0.000	0.000	0.000	0.000
274	A	337	GLU	-1	-0.873	-0.947	28.730	9.473	9.473	0.000	0.000	0.000	0.000
275	A	338	VAL	0	0.005	0.009	25.779	-0.192	-0.192	0.000	0.000	0.000	0.000
276	A	339	GLU	-1	-0.941	-0.970	29.178	9.480	9.480	0.000	0.000	0.000	0.000
277	A	340	LEU	0	-0.084	-0.041	32.349	-0.357	-0.357	0.000	0.000	0.000	0.000
278	A	341	ASN	0	-0.117	-0.060	30.459	-0.570	-0.570	0.000	0.000	0.000	0.000
279	A	342	GLN	0	-0.105	-0.053	32.794	-0.079	-0.079	0.000	0.000	0.000	0.000
280	A	343	GLY	0	0.011	0.018	29.519	0.027	0.027	0.000	0.000	0.000	0.000
281	A	344	GLN	0	-0.045	-0.049	28.571	-0.034	-0.034	0.000	0.000	0.000	0.000
282	A	345	SER	0	-0.014	-0.026	25.230	0.152	0.152	0.000	0.000	0.000	0.000
283	A	346	VAL	0	-0.008	0.005	26.978	-0.351	-0.351	0.000	0.000	0.000	0.000
284	A	347	ASP	-1	-0.790	-0.867	26.590	11.558	11.558	0.000	0.000	0.000	0.000
285	A	348	LEU	0	0.009	-0.008	25.645	0.480	0.480	0.000	0.000	0.000	0.000
286	A	349	SER	0	-0.038	-0.039	24.570	0.505	0.505	0.000	0.000	0.000	0.000
287	A	350	GLN	0	0.034	0.013	25.410	-0.213	-0.213	0.000	0.000	0.000	0.000
288	A	351	ALA	0	-0.059	-0.025	25.653	0.466	0.466	0.000	0.000	0.000	0.000
289	A	352	GLU	-1	-0.841	-0.909	24.889	11.140	11.140	0.000	0.000	0.000	0.000
290	A	353	ASP	-1	-0.908	-0.960	26.992	10.543	10.543	0.000	0.000	0.000	0.000
291	A	354	ILE	0	-0.079	-0.040	23.292	0.572	0.572	0.000	0.000	0.000	0.000
292	A	355	ILE	0	-0.006	0.017	25.473	-0.498	-0.498	0.000	0.000	0.000	0.000
293	A	356	ILE	0	-0.006	-0.010	24.980	0.587	0.587	0.000	0.000	0.000	0.000
294	A	357	GLY	0	-0.009	-0.005	24.550	-0.578	-0.578	0.000	0.000	0.000	0.000
295	A	358	GLN	0	-0.009	-0.034	23.090	0.890	0.890	0.000	0.000	0.000	0.000
296	A	359	GLY	0	-0.059	-0.008	24.753	0.135	0.135	0.000	0.000	0.000	0.000
297	A	360	GLN	0	-0.009	-0.030	23.867	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:GLU)