FMO DATABASE

FMODB ID: 3QMQL

Calculation Name: 3BLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BLC

Chain ID: A

ChEMBL ID:

UniProt ID: P25714

Base Structure: X-ray

Registration Date: 2023-03-14

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3694170.39258
FMO2-HF: Nuclear repulsion	3588373.935518
FMO2-HF: Total energy	-105796.457062
FMO2-MP2: Total energy	-106109.802109

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:57:GLN)

Summations of interaction energy for fragment #1(A:57:GLN)

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.
-29.357	-27.87	9.457	-4.83	-6.115	0.052

Interaction energy analysis for fragmet #1(A:57:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.003

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	59	LYS	1	0.841	0.914	3.805	-0.046	1.517	-0.027	-0.699	-0.838	0.001
4	A	60	LEU	0	0.019	0.011	6.342	0.753	0.753	0.000	0.000	0.000	0.000
5	A	61	ILE	0	-0.029	0.001	9.351	-0.319	-0.319	0.000	0.000	0.000	0.000
6	A	62	SER	0	0.032	0.009	12.744	0.151	0.151	0.000	0.000	0.000	0.000
7	A	63	VAL	0	-0.030	-0.026	16.136	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	64	LYS	1	0.840	0.910	18.978	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	65	THR	0	0.015	-0.002	22.408	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	66	ASP	-1	-0.813	-0.911	25.951	0.109	0.109	0.000	0.000	0.000	0.000
11	A	67	VAL	0	-0.033	-0.014	27.721	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	68	LEU	0	-0.008	0.004	22.997	0.027	0.027	0.000	0.000	0.000	0.000
13	A	69	ASP	-1	-0.799	-0.884	20.939	0.069	0.069	0.000	0.000	0.000	0.000
14	A	70	LEU	0	-0.025	-0.013	17.807	0.048	0.048	0.000	0.000	0.000	0.000
15	A	71	THR	0	0.012	0.010	12.031	-0.121	-0.121	0.000	0.000	0.000	0.000
16	A	72	ILE	0	-0.035	-0.017	12.458	0.138	0.138	0.000	0.000	0.000	0.000
17	A	73	ASN	0	0.004	-0.010	6.010	0.359	0.359	0.000	0.000	0.000	0.000
18	A	74	THR	0	0.022	0.026	6.450	0.010	0.010	0.000	0.000	0.000	0.000
19	A	75	ARG	1	0.835	0.904	1.853	-31.528	-32.187	9.465	-3.975	-4.831	0.051
20	A	76	GLY	0	0.002	0.014	6.982	0.174	0.174	0.000	0.000	0.000	0.000
21	A	77	GLY	0	0.030	-0.002	10.312	-0.574	-0.574	0.000	0.000	0.000	0.000
22	A	78	ASP	-1	-0.789	-0.859	11.551	1.957	1.957	0.000	0.000	0.000	0.000
23	A	79	VAL	0	0.013	0.000	12.696	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	80	GLU	-1	-0.891	-0.944	9.374	2.259	2.259	0.000	0.000	0.000	0.000
25	A	81	GLN	0	-0.023	-0.016	13.846	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	82	ALA	0	-0.012	-0.005	16.755	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	83	LEU	0	-0.008	0.002	20.173	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	84	LEU	0	0.011	-0.009	22.797	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	85	PRO	0	0.008	-0.009	25.425	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	86	ALA	0	-0.037	0.002	28.259	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	87	TYR	0	-0.013	-0.014	30.081	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	88	PRO	0	0.015	0.024	29.862	0.007	0.007	0.000	0.000	0.000	0.000
33	A	89	LYS	1	0.912	0.950	24.361	-0.211	-0.211	0.000	0.000	0.000	0.000
34	A	90	GLU	-1	-0.829	-0.912	29.330	0.165	0.165	0.000	0.000	0.000	0.000
35	A	91	LEU	0	-0.006	-0.024	32.617	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	92	ASN	0	-0.029	-0.022	35.985	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	93	SER	0	-0.041	-0.014	30.524	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	94	THR	0	-0.019	-0.015	30.270	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	95	GLN	0	-0.005	0.003	24.630	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	96	PRO	0	0.035	0.039	24.558	0.004	0.004	0.000	0.000	0.000	0.000
41	A	97	PHE	0	-0.008	-0.008	26.009	0.016	0.016	0.000	0.000	0.000	0.000
42	A	98	GLN	0	-0.041	-0.024	20.226	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	99	LEU	0	-0.026	0.002	23.147	0.001	0.001	0.000	0.000	0.000	0.000
44	A	100	LEU	0	-0.015	0.004	18.618	0.031	0.031	0.000	0.000	0.000	0.000
45	A	101	GLU	-1	-0.823	-0.902	17.712	0.402	0.402	0.000	0.000	0.000	0.000
46	A	102	THR	0	0.021	-0.007	11.754	0.169	0.169	0.000	0.000	0.000	0.000
47	A	103	SER	0	-0.034	-0.026	14.847	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	104	PRO	0	-0.021	-0.028	15.327	0.058	0.058	0.000	0.000	0.000	0.000
49	A	105	GLN	0	-0.036	-0.021	16.829	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	106	PHE	0	0.004	0.020	18.950	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	107	ILE	0	-0.011	0.004	15.055	0.057	0.057	0.000	0.000	0.000	0.000
52	A	108	TYR	0	0.019	0.001	17.819	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	109	GLN	0	0.013	-0.005	11.986	0.094	0.094	0.000	0.000	0.000	0.000
54	A	110	ALA	0	0.036	0.029	17.356	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	111	GLN	0	-0.033	-0.035	13.209	-0.088	-0.088	0.000	0.000	0.000	0.000
56	A	112	SER	0	0.003	-0.009	15.370	-0.188	-0.188	0.000	0.000	0.000	0.000
57	A	113	GLY	0	-0.008	-0.002	15.104	0.229	0.229	0.000	0.000	0.000	0.000
58	A	114	LEU	0	-0.030	-0.008	16.194	-0.201	-0.201	0.000	0.000	0.000	0.000
59	A	115	THR	0	0.031	0.005	16.975	0.085	0.085	0.000	0.000	0.000	0.000
60	A	116	GLY	0	0.023	0.004	19.046	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	117	ARG	1	0.824	0.865	20.524	-0.441	-0.441	0.000	0.000	0.000	0.000
62	A	118	ASP	-1	-0.774	-0.866	20.148	0.631	0.631	0.000	0.000	0.000	0.000
63	A	119	GLY	0	-0.024	0.007	18.370	0.001	0.001	0.000	0.000	0.000	0.000
64	A	120	PRO	0	0.044	0.011	13.272	0.086	0.086	0.000	0.000	0.000	0.000
65	A	121	ASP	-1	-0.819	-0.904	12.699	2.583	2.583	0.000	0.000	0.000	0.000
66	A	122	ASN	0	-0.061	-0.022	13.937	0.093	0.093	0.000	0.000	0.000	0.000
67	A	123	PRO	0	0.040	0.018	13.382	0.011	0.011	0.000	0.000	0.000	0.000
68	A	124	ALA	0	-0.050	-0.017	14.443	0.031	0.031	0.000	0.000	0.000	0.000
69	A	125	ASN	0	-0.077	-0.054	15.623	-0.194	-0.194	0.000	0.000	0.000	0.000
70	A	126	GLY	0	-0.003	0.012	11.924	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	127	PRO	0	-0.056	-0.036	6.808	0.177	0.177	0.000	0.000	0.000	0.000
72	A	128	ARG	1	0.809	0.873	8.242	-3.043	-3.043	0.000	0.000	0.000	0.000
73	A	129	PRO	0	0.009	0.024	7.592	1.417	1.417	0.000	0.000	0.000	0.000
74	A	130	LEU	0	-0.045	-0.027	3.513	-0.091	0.492	0.019	-0.156	-0.446	0.000
75	A	131	TYR	0	0.001	-0.009	7.285	-1.025	-1.025	0.000	0.000	0.000	0.000
76	A	132	ASN	0	-0.062	-0.031	9.455	-0.649	-0.649	0.000	0.000	0.000	0.000
77	A	133	VAL	0	0.005	-0.012	10.845	0.225	0.225	0.000	0.000	0.000	0.000
78	A	134	GLU	-1	-0.810	-0.886	13.264	-0.485	-0.485	0.000	0.000	0.000	0.000
79	A	135	LYS	1	0.802	0.898	15.359	0.132	0.132	0.000	0.000	0.000	0.000
80	A	136	ASP	-1	-0.796	-0.901	11.304	-1.130	-1.130	0.000	0.000	0.000	0.000
81	A	137	ALA	0	-0.008	-0.007	14.175	0.122	0.122	0.000	0.000	0.000	0.000
82	A	138	TYR	0	-0.015	-0.002	15.846	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	139	VAL	0	0.016	0.000	20.247	0.038	0.038	0.000	0.000	0.000	0.000
84	A	140	LEU	0	-0.027	-0.010	23.498	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	141	ALA	0	-0.006	0.008	26.652	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	142	GLU	-1	-0.902	-0.968	29.084	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	143	GLY	0	-0.006	0.001	32.690	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	144	GLN	0	-0.018	0.000	30.393	0.003	0.003	0.000	0.000	0.000	0.000
89	A	145	ASN	0	0.006	-0.010	31.628	0.008	0.008	0.000	0.000	0.000	0.000
90	A	146	GLU	-1	-0.910	-0.942	27.914	0.164	0.164	0.000	0.000	0.000	0.000
91	A	147	LEU	0	-0.013	-0.001	22.457	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	148	GLN	0	-0.051	-0.033	23.428	0.037	0.037	0.000	0.000	0.000	0.000
93	A	149	VAL	0	-0.012	-0.013	16.976	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	150	PRO	0	0.010	0.015	18.507	0.101	0.101	0.000	0.000	0.000	0.000
95	A	151	MET	0	-0.026	-0.004	12.757	0.042	0.042	0.000	0.000	0.000	0.000
96	A	152	THR	0	0.008	0.002	14.490	0.109	0.109	0.000	0.000	0.000	0.000
97	A	153	TYR	0	0.014	0.014	9.137	0.043	0.043	0.000	0.000	0.000	0.000
98	A	154	THR	0	-0.041	-0.019	11.978	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	155	ASP	-1	-0.815	-0.891	12.243	0.634	0.634	0.000	0.000	0.000	0.000
100	A	156	ALA	0	-0.024	-0.010	12.783	-0.190	-0.190	0.000	0.000	0.000	0.000
101	A	157	ALA	0	-0.031	-0.027	14.395	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	158	GLY	0	-0.009	0.003	16.714	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	159	ASN	0	0.008	-0.003	17.957	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	160	THR	0	-0.013	-0.002	16.604	0.014	0.014	0.000	0.000	0.000	0.000
105	A	161	PHE	0	-0.004	-0.012	15.536	0.034	0.034	0.000	0.000	0.000	0.000
106	A	162	THR	0	0.017	-0.009	16.111	0.024	0.024	0.000	0.000	0.000	0.000
107	A	163	LYS	1	0.867	0.953	14.453	-1.369	-1.369	0.000	0.000	0.000	0.000
108	A	164	THR	0	-0.013	-0.017	17.823	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	165	PHE	0	-0.002	0.007	15.545	0.022	0.022	0.000	0.000	0.000	0.000
110	A	166	VAL	0	0.000	-0.002	20.858	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	167	LEU	0	-0.003	0.009	21.277	0.023	0.023	0.000	0.000	0.000	0.000
112	A	168	LYS	1	0.927	0.950	25.571	-0.253	-0.253	0.000	0.000	0.000	0.000
113	A	169	ARG	1	0.892	0.928	28.977	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	170	GLY	0	-0.005	-0.002	30.608	0.002	0.002	0.000	0.000	0.000	0.000
115	A	171	ASP	-1	-0.930	-0.966	29.696	0.225	0.225	0.000	0.000	0.000	0.000
116	A	172	TYR	0	0.014	0.000	27.521	0.005	0.005	0.000	0.000	0.000	0.000
117	A	173	ALA	0	-0.003	0.015	26.988	0.036	0.036	0.000	0.000	0.000	0.000
118	A	174	VAL	0	-0.022	-0.014	21.483	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	175	ASN	0	-0.004	0.012	24.558	0.051	0.051	0.000	0.000	0.000	0.000
120	A	176	VAL	0	-0.017	-0.010	19.295	0.006	0.006	0.000	0.000	0.000	0.000
121	A	177	ASN	0	0.023	0.003	22.026	0.032	0.032	0.000	0.000	0.000	0.000
122	A	178	TYR	0	0.035	0.015	16.697	0.080	0.080	0.000	0.000	0.000	0.000
123	A	179	ASN	0	0.011	0.000	21.132	-0.059	-0.059	0.000	0.000	0.000	0.000
124	A	180	VAL	0	-0.016	-0.008	20.344	0.042	0.042	0.000	0.000	0.000	0.000
125	A	181	GLN	0	-0.016	-0.013	21.113	-0.049	-0.049	0.000	0.000	0.000	0.000
126	A	182	ASN	0	-0.038	-0.031	21.462	0.016	0.016	0.000	0.000	0.000	0.000
127	A	183	ALA	0	0.016	0.015	21.785	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	184	GLY	0	0.014	0.020	23.755	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	185	GLU	-1	-0.902	-0.964	24.558	0.123	0.123	0.000	0.000	0.000	0.000
130	A	186	LYS	1	0.866	0.924	26.338	-0.223	-0.223	0.000	0.000	0.000	0.000
131	A	187	PRO	0	-0.008	-0.003	26.154	0.009	0.009	0.000	0.000	0.000	0.000
132	A	188	LEU	0	0.006	0.027	21.005	0.024	0.024	0.000	0.000	0.000	0.000
133	A	189	GLU	-1	-0.846	-0.898	24.409	0.501	0.501	0.000	0.000	0.000	0.000
134	A	190	ILE	0	-0.014	-0.009	21.012	0.073	0.073	0.000	0.000	0.000	0.000
135	A	191	SER	0	-0.015	-0.018	22.354	-0.073	-0.073	0.000	0.000	0.000	0.000
136	A	192	SER	0	-0.010	0.002	20.830	0.083	0.083	0.000	0.000	0.000	0.000
137	A	193	PHE	0	-0.030	-0.023	15.291	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	194	GLY	0	0.043	0.022	19.849	0.062	0.062	0.000	0.000	0.000	0.000
139	A	195	GLN	0	-0.034	-0.018	17.550	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	196	LEU	0	-0.032	0.007	19.660	0.056	0.056	0.000	0.000	0.000	0.000
141	A	197	LYS	1	0.908	0.958	13.529	-1.776	-1.776	0.000	0.000	0.000	0.000
142	A	198	GLN	0	0.068	0.021	19.823	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	199	SER	0	0.019	0.023	20.490	0.016	0.016	0.000	0.000	0.000	0.000
144	A	200	ILE	0	0.030	0.020	22.301	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	201	THR	0	-0.029	-0.004	24.771	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	202	LEU	0	0.020	0.011	24.735	0.032	0.032	0.000	0.000	0.000	0.000
147	A	203	PRO	0	0.031	0.015	23.724	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	204	PRO	0	0.000	-0.023	25.513	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	205	HIS	0	-0.045	-0.003	28.042	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	206	LEU	0	0.013	0.018	29.600	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	217	THR	0	0.001	0.008	33.245	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	218	PHE	0	-0.030	-0.016	34.176	0.010	0.010	0.000	0.000	0.000	0.000
153	A	219	ARG	1	0.831	0.876	26.440	-0.422	-0.422	0.000	0.000	0.000	0.000
154	A	220	GLY	0	0.022	0.022	30.545	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	221	ALA	0	-0.035	-0.013	28.555	0.018	0.018	0.000	0.000	0.000	0.000
156	A	222	ALA	0	0.033	0.020	30.158	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	223	TYR	0	-0.007	-0.021	30.729	0.040	0.040	0.000	0.000	0.000	0.000
158	A	224	SER	0	-0.016	0.008	32.839	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	225	THR	0	-0.001	-0.022	34.440	0.018	0.018	0.000	0.000	0.000	0.000
160	A	226	PRO	0	-0.015	-0.015	36.737	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	227	ASP	-1	-0.917	-0.948	39.799	0.249	0.249	0.000	0.000	0.000	0.000
162	A	228	ALA	0	-0.036	0.002	37.748	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	229	ALA	0	0.012	0.010	38.956	0.008	0.008	0.000	0.000	0.000	0.000
164	A	230	TYR	0	-0.008	-0.029	38.851	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	231	ALA	0	-0.006	0.001	36.007	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	232	ALA	0	0.027	-0.001	34.495	0.012	0.012	0.000	0.000	0.000	0.000
167	A	233	TYR	0	-0.031	-0.002	31.642	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	234	ALA	0	0.048	0.026	32.101	0.014	0.014	0.000	0.000	0.000	0.000
169	A	235	PHE	0	-0.010	-0.033	27.135	0.020	0.020	0.000	0.000	0.000	0.000
170	A	236	ASP	-1	-0.867	-0.935	29.666	0.384	0.384	0.000	0.000	0.000	0.000
171	A	237	THR	0	0.050	0.039	32.178	0.005	0.005	0.000	0.000	0.000	0.000
172	A	238	ILE	0	-0.033	-0.009	26.517	0.013	0.013	0.000	0.000	0.000	0.000
173	A	239	ALA	0	-0.044	-0.034	27.945	0.027	0.027	0.000	0.000	0.000	0.000
174	A	240	ASP	-1	-0.917	-0.947	28.976	0.368	0.368	0.000	0.000	0.000	0.000
175	A	241	ASN	0	-0.156	-0.087	28.317	0.028	0.028	0.000	0.000	0.000	0.000
176	A	242	GLU	-1	-0.914	-0.936	30.584	0.326	0.326	0.000	0.000	0.000	0.000
177	A	243	ASN	0	-0.027	-0.010	28.364	0.021	0.021	0.000	0.000	0.000	0.000
178	A	244	LEU	0	0.010	0.027	30.378	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	245	ASN	0	0.014	-0.009	30.010	0.053	0.053	0.000	0.000	0.000	0.000
180	A	246	ILE	0	0.003	0.016	31.681	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	247	SER	0	-0.001	-0.005	32.030	0.028	0.028	0.000	0.000	0.000	0.000
182	A	248	SER	0	0.006	-0.005	32.632	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	249	LYS	1	0.881	0.948	33.055	-0.269	-0.269	0.000	0.000	0.000	0.000
184	A	250	GLY	0	0.037	0.024	33.180	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.042	0.021	32.901	0.019	0.019	0.000	0.000	0.000	0.000
186	A	252	TRP	0	-0.033	-0.016	30.095	0.019	0.019	0.000	0.000	0.000	0.000
187	A	253	VAL	0	0.016	0.006	26.161	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	254	ALA	0	0.034	0.002	27.613	0.018	0.018	0.000	0.000	0.000	0.000
189	A	255	MET	0	-0.087	-0.022	23.826	0.014	0.014	0.000	0.000	0.000	0.000
190	A	256	LEU	0	0.006	0.008	27.727	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	257	GLN	0	0.042	0.013	27.248	0.039	0.039	0.000	0.000	0.000	0.000
192	A	258	GLN	0	0.035	0.024	31.217	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	259	TYR	0	0.007	0.002	32.686	0.000	0.000	0.000	0.000	0.000	0.000
194	A	260	PHE	0	-0.011	0.012	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	261	ALA	0	0.026	0.011	28.863	0.009	0.009	0.000	0.000	0.000	0.000
196	A	262	THR	0	-0.005	0.003	22.816	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	263	ALA	0	0.031	0.001	25.900	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	264	TRP	0	-0.011	-0.001	19.149	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	265	ILE	0	-0.009	-0.014	25.741	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	266	PRO	0	-0.044	-0.014	26.816	0.005	0.005	0.000	0.000	0.000	0.000
201	A	267	HIS	0	0.002	-0.003	27.879	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	268	ASN	0	-0.056	-0.045	28.253	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	269	ASP	-1	-0.857	-0.918	31.215	0.270	0.270	0.000	0.000	0.000	0.000
204	A	270	GLY	0	-0.036	-0.012	32.372	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	271	THR	0	-0.046	-0.043	32.969	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	272	ASN	0	-0.023	-0.015	28.785	0.051	0.051	0.000	0.000	0.000	0.000
207	A	273	ASN	0	-0.047	-0.017	27.742	0.006	0.006	0.000	0.000	0.000	0.000
208	A	274	PHE	0	-0.011	-0.004	27.581	0.052	0.052	0.000	0.000	0.000	0.000
209	A	275	TYR	0	-0.032	-0.022	21.222	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	276	THR	0	0.019	-0.015	26.442	0.007	0.007	0.000	0.000	0.000	0.000
211	A	277	ALA	0	-0.018	-0.022	23.038	0.003	0.003	0.000	0.000	0.000	0.000
212	A	278	ASN	0	0.016	0.010	24.184	0.054	0.054	0.000	0.000	0.000	0.000
213	A	279	LEU	0	-0.070	-0.038	17.919	0.035	0.035	0.000	0.000	0.000	0.000
214	A	280	GLY	0	0.045	0.035	19.885	0.057	0.057	0.000	0.000	0.000	0.000
215	A	281	ASN	0	-0.055	-0.051	19.501	0.007	0.007	0.000	0.000	0.000	0.000
216	A	282	GLY	0	0.044	0.024	21.029	0.022	0.022	0.000	0.000	0.000	0.000
217	A	283	ILE	0	-0.057	-0.008	18.188	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	284	ALA	0	0.066	0.043	21.605	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	285	ALA	0	0.008	-0.023	21.110	0.063	0.063	0.000	0.000	0.000	0.000
220	A	286	ILE	0	0.027	0.021	23.132	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	287	GLY	0	0.023	0.010	23.381	0.068	0.068	0.000	0.000	0.000	0.000
222	A	288	TYR	0	-0.002	0.007	23.096	-0.070	-0.070	0.000	0.000	0.000	0.000
223	A	289	LYS	1	0.977	0.986	22.897	-0.706	-0.706	0.000	0.000	0.000	0.000
224	A	290	SER	0	0.032	0.026	24.792	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	291	GLN	0	0.015	0.020	26.412	0.022	0.022	0.000	0.000	0.000	0.000
226	A	292	PRO	0	-0.015	-0.012	26.552	0.003	0.003	0.000	0.000	0.000	0.000
227	A	293	VAL	0	0.000	0.010	26.795	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	294	LEU	0	-0.027	-0.020	27.081	0.027	0.027	0.000	0.000	0.000	0.000
229	A	295	VAL	0	-0.019	-0.002	24.591	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	296	GLN	0	0.035	-0.002	26.978	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	297	PRO	0	0.034	0.017	27.468	0.002	0.002	0.000	0.000	0.000	0.000
232	A	298	GLY	0	-0.028	-0.009	28.105	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	299	GLN	0	0.003	0.019	28.268	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	300	THR	0	0.022	-0.008	25.504	0.004	0.004	0.000	0.000	0.000	0.000
235	A	301	GLY	0	-0.056	-0.018	25.310	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	302	ALA	0	0.040	0.021	25.011	0.014	0.014	0.000	0.000	0.000	0.000
237	A	303	MET	0	-0.031	-0.008	23.058	0.004	0.004	0.000	0.000	0.000	0.000
238	A	304	ASN	0	0.032	0.012	23.734	0.046	0.046	0.000	0.000	0.000	0.000
239	A	305	SER	0	-0.010	0.012	23.140	0.021	0.021	0.000	0.000	0.000	0.000
240	A	306	THR	0	0.007	-0.003	25.100	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	307	LEU	0	-0.012	0.000	20.419	0.028	0.028	0.000	0.000	0.000	0.000
242	A	308	TRP	0	-0.038	-0.009	24.536	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	309	VAL	0	0.039	0.007	22.090	0.041	0.041	0.000	0.000	0.000	0.000
244	A	310	GLY	0	0.045	0.011	25.303	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	311	PRO	0	-0.001	0.002	28.170	0.013	0.013	0.000	0.000	0.000	0.000
246	A	312	GLU	-1	-0.881	-0.949	31.654	0.252	0.252	0.000	0.000	0.000	0.000
247	A	313	ILE	0	-0.027	-0.016	33.692	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	314	GLN	0	0.024	-0.014	35.785	0.002	0.002	0.000	0.000	0.000	0.000
249	A	315	ASP	-1	-0.885	-0.936	37.748	0.173	0.173	0.000	0.000	0.000	0.000
250	A	316	LYS	1	0.858	0.917	33.676	-0.187	-0.187	0.000	0.000	0.000	0.000
251	A	317	MET	0	0.004	0.023	31.106	0.005	0.005	0.000	0.000	0.000	0.000
252	A	318	ALA	0	0.023	0.007	34.204	0.014	0.014	0.000	0.000	0.000	0.000
253	A	319	ALA	0	-0.068	-0.023	36.159	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	320	VAL	0	-0.046	-0.025	30.339	0.000	0.000	0.000	0.000	0.000	0.000
255	A	321	ALA	0	-0.024	-0.015	32.793	0.017	0.017	0.000	0.000	0.000	0.000
256	A	322	PRO	0	0.039	0.012	34.699	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	323	HIS	1	0.804	0.895	37.813	-0.230	-0.230	0.000	0.000	0.000	0.000
258	A	324	LEU	0	0.008	0.032	33.977	0.008	0.008	0.000	0.000	0.000	0.000
259	A	325	ASP	-1	-0.816	-0.884	37.583	0.195	0.195	0.000	0.000	0.000	0.000
260	A	326	LEU	0	0.039	0.019	33.520	0.009	0.009	0.000	0.000	0.000	0.000
261	A	327	THR	0	-0.028	-0.017	38.026	0.000	0.000	0.000	0.000	0.000	0.000
262	A	328	VAL	0	-0.049	-0.027	41.346	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	329	ASP	-1	-0.820	-0.923	36.303	0.294	0.294	0.000	0.000	0.000	0.000
264	A	330	TYR	0	-0.030	-0.038	33.453	0.007	0.007	0.000	0.000	0.000	0.000
265	A	331	GLY	0	-0.008	0.007	38.638	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	332	TRP	0	0.018	0.004	37.996	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	333	LEU	0	0.018	-0.001	33.873	0.000	0.000	0.000	0.000	0.000	0.000
268	A	334	TRP	0	-0.054	-0.002	37.755	0.000	0.000	0.000	0.000	0.000	0.000
269	A	335	PHE	0	-0.043	-0.022	39.957	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	336	ILE	0	-0.002	-0.002	37.580	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	337	SER	0	-0.055	-0.030	36.640	0.001	0.001	0.000	0.000	0.000	0.000
272	A	338	GLN	0	-0.041	-0.011	38.409	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	339	PRO	0	-0.009	-0.008	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	340	LEU	0	0.010	0.019	42.734	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	341	LEU	0	0.004	-0.014	46.123	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	342	VAL	0	0.000	0.002	49.100	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	343	PRO	0	-0.016	-0.005	52.591	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	344	ARG	1	0.945	0.977	54.932	-0.114	-0.114	0.000	0.000	0.000	0.000
279	A	345	GLY	0	0.030	0.012	57.841	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	346	SER	0	-0.001	0.003	61.183	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:GLN)