FMO DATABASE

FMODB ID: J3V39

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3693194.894162
FMO2-HF: Nuclear repulsion	3587400.268408
FMO2-HF: Total energy	-105794.625754
FMO2-MP2: Total energy	-106108.145245

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.
-21.519	-14.929	1.558	-3.423	-4.723	0.035

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 : 0.023 / q_NPA : 0.000

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	0.917	0.969	3.805	1.381	3.010	-0.027	-0.739	-0.862	0.001
4	A	60	LEU	0	0.027	0.014	6.326	0.713	0.713	0.000	0.000	0.000	0.000
5	A	61	ILE	0	-0.029	0.007	9.340	-0.315	-0.315	0.000	0.000	0.000	0.000
6	A	62	SER	0	0.016	-0.003	12.733	0.202	0.202	0.000	0.000	0.000	0.000
7	A	63	VAL	0	-0.008	-0.016	16.125	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	64	LYS	1	0.951	0.982	18.970	0.162	0.162	0.000	0.000	0.000	0.000
9	A	65	THR	0	0.014	0.000	22.399	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	66	ASP	-1	-0.816	-0.914	25.943	0.023	0.023	0.000	0.000	0.000	0.000
11	A	67	VAL	0	-0.020	-0.010	27.689	0.005	0.005	0.000	0.000	0.000	0.000
12	A	68	LEU	0	-0.021	-0.008	23.008	0.033	0.033	0.000	0.000	0.000	0.000
13	A	69	ASP	-1	-0.880	-0.930	20.705	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	70	LEU	0	-0.017	-0.020	17.818	0.060	0.060	0.000	0.000	0.000	0.000
15	A	71	THR	0	-0.013	-0.002	12.021	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	72	ILE	0	-0.016	-0.007	12.212	0.148	0.148	0.000	0.000	0.000	0.000
17	A	73	ASN	0	0.015	0.013	5.882	-0.244	-0.244	0.000	0.000	0.000	0.000
18	A	74	THR	0	0.018	0.033	6.348	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	75	ARG	1	0.833	0.909	2.642	-22.815	-18.538	1.423	-2.483	-3.217	0.033
20	A	76	GLY	0	-0.011	0.006	6.982	0.425	0.425	0.000	0.000	0.000	0.000
21	A	77	GLY	0	0.037	-0.009	10.312	-0.477	-0.477	0.000	0.000	0.000	0.000
22	A	78	ASP	-1	-0.806	-0.887	11.551	1.821	1.821	0.000	0.000	0.000	0.000
23	A	79	VAL	0	0.013	-0.004	12.702	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	80	GLU	-1	-0.905	-0.966	9.494	2.214	2.214	0.000	0.000	0.000	0.000
25	A	81	GLN	0	0.001	0.012	13.852	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	82	ALA	0	-0.027	-0.010	16.756	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	83	LEU	0	-0.006	0.006	20.174	0.008	0.008	0.000	0.000	0.000	0.000
28	A	84	LEU	0	0.015	-0.011	22.795	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	85	PRO	0	0.008	-0.001	25.475	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	86	ALA	0	-0.042	-0.001	28.254	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	87	TYR	0	-0.019	-0.019	30.112	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	88	PRO	0	0.021	0.027	29.859	0.006	0.006	0.000	0.000	0.000	0.000
33	A	89	LYS	1	0.920	0.949	23.904	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	90	GLU	-1	-0.882	-0.954	29.328	0.163	0.163	0.000	0.000	0.000	0.000
35	A	91	LEU	0	-0.013	-0.020	32.616	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	92	ASN	0	-0.011	-0.016	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	93	SER	0	-0.023	0.019	30.051	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	94	THR	0	0.006	-0.002	29.753	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	95	GLN	0	-0.039	-0.021	24.381	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	96	PRO	0	0.055	0.049	24.601	0.006	0.006	0.000	0.000	0.000	0.000
41	A	97	PHE	0	-0.016	-0.010	26.005	0.021	0.021	0.000	0.000	0.000	0.000
42	A	98	GLN	0	-0.024	-0.012	19.692	0.012	0.012	0.000	0.000	0.000	0.000
43	A	99	LEU	0	-0.029	0.005	23.131	0.006	0.006	0.000	0.000	0.000	0.000
44	A	100	LEU	0	-0.027	0.000	18.525	0.037	0.037	0.000	0.000	0.000	0.000
45	A	101	GLU	-1	-0.862	-0.942	17.696	0.412	0.412	0.000	0.000	0.000	0.000
46	A	102	THR	0	0.014	-0.022	11.720	0.170	0.170	0.000	0.000	0.000	0.000
47	A	103	SER	0	-0.029	-0.013	14.851	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	104	PRO	0	-0.026	-0.029	15.435	0.059	0.059	0.000	0.000	0.000	0.000
49	A	105	GLN	0	-0.041	-0.026	16.838	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	106	PHE	0	0.008	0.021	18.953	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	107	ILE	0	-0.018	-0.004	15.170	0.057	0.057	0.000	0.000	0.000	0.000
52	A	108	TYR	0	0.026	-0.002	17.840	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	109	GLN	0	0.003	-0.004	12.360	0.104	0.104	0.000	0.000	0.000	0.000
54	A	110	ALA	0	0.040	0.030	17.368	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	111	GLN	0	-0.023	-0.018	13.301	-0.172	-0.172	0.000	0.000	0.000	0.000
56	A	112	SER	0	0.006	-0.011	15.369	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	113	GLY	0	-0.024	-0.011	15.104	0.175	0.175	0.000	0.000	0.000	0.000
58	A	114	LEU	0	-0.012	-0.009	16.233	-0.151	-0.151	0.000	0.000	0.000	0.000
59	A	115	THR	0	0.030	0.004	17.048	0.074	0.074	0.000	0.000	0.000	0.000
60	A	116	GLY	0	0.026	0.007	19.086	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	117	ARG	1	0.938	0.950	20.619	-0.379	-0.379	0.000	0.000	0.000	0.000
62	A	118	ASP	-1	-0.767	-0.867	20.156	0.469	0.469	0.000	0.000	0.000	0.000
63	A	119	GLY	0	-0.029	0.010	18.485	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	120	PRO	0	0.066	0.026	13.466	0.104	0.104	0.000	0.000	0.000	0.000
65	A	121	ASP	-1	-0.821	-0.910	12.710	2.080	2.080	0.000	0.000	0.000	0.000
66	A	122	ASN	0	-0.086	-0.035	13.988	0.172	0.172	0.000	0.000	0.000	0.000
67	A	123	PRO	0	0.044	0.021	13.414	0.002	0.002	0.000	0.000	0.000	0.000
68	A	124	ALA	0	-0.042	-0.018	14.487	0.055	0.055	0.000	0.000	0.000	0.000
69	A	125	ASN	0	-0.080	-0.050	15.659	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	126	GLY	0	-0.004	0.011	12.130	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	127	PRO	0	-0.057	-0.036	6.882	0.220	0.220	0.000	0.000	0.000	0.000
72	A	128	ARG	1	0.817	0.892	8.175	-2.870	-2.870	0.000	0.000	0.000	0.000
73	A	129	PRO	0	0.020	0.033	7.716	1.111	1.111	0.000	0.000	0.000	0.000
74	A	130	LEU	0	-0.055	-0.036	3.136	-0.330	0.354	0.162	-0.201	-0.644	0.001
75	A	131	TYR	0	0.013	-0.003	7.248	-0.899	-0.899	0.000	0.000	0.000	0.000
76	A	132	ASN	0	-0.041	-0.020	8.968	-0.997	-0.997	0.000	0.000	0.000	0.000
77	A	133	VAL	0	0.004	0.000	10.545	0.382	0.382	0.000	0.000	0.000	0.000
78	A	134	GLU	-1	-0.939	-0.957	12.961	-0.862	-0.862	0.000	0.000	0.000	0.000
79	A	135	LYS	1	0.905	0.963	15.110	0.378	0.378	0.000	0.000	0.000	0.000
80	A	136	ASP	-1	-0.799	-0.921	11.590	-1.639	-1.639	0.000	0.000	0.000	0.000
81	A	137	ALA	0	-0.032	-0.023	13.916	0.161	0.161	0.000	0.000	0.000	0.000
82	A	138	TYR	0	-0.047	-0.040	15.360	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	139	VAL	0	0.015	0.005	20.175	0.047	0.047	0.000	0.000	0.000	0.000
84	A	140	LEU	0	-0.020	-0.007	23.486	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	141	ALA	0	-0.010	0.005	26.642	0.000	0.000	0.000	0.000	0.000	0.000
86	A	142	GLU	-1	-0.910	-0.971	28.945	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	143	GLY	0	-0.009	0.001	32.648	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	144	GLN	0	-0.029	-0.008	29.932	0.008	0.008	0.000	0.000	0.000	0.000
89	A	145	ASN	0	0.033	-0.011	31.618	0.008	0.008	0.000	0.000	0.000	0.000
90	A	146	GLU	-1	-0.910	-0.936	28.020	0.008	0.008	0.000	0.000	0.000	0.000
91	A	147	LEU	0	-0.039	-0.014	22.122	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	148	GLN	0	-0.034	-0.029	23.452	0.023	0.023	0.000	0.000	0.000	0.000
93	A	149	VAL	0	-0.019	-0.016	16.967	-0.062	-0.062	0.000	0.000	0.000	0.000
94	A	150	PRO	0	0.017	0.020	18.507	0.086	0.086	0.000	0.000	0.000	0.000
95	A	151	MET	0	-0.040	-0.013	12.980	-0.027	-0.027	0.000	0.000	0.000	0.000
96	A	152	THR	0	0.016	0.010	13.922	0.176	0.176	0.000	0.000	0.000	0.000
97	A	153	TYR	0	0.012	0.008	8.934	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	154	THR	0	-0.065	-0.031	11.779	0.096	0.096	0.000	0.000	0.000	0.000
99	A	155	ASP	-1	-0.843	-0.917	12.137	0.178	0.178	0.000	0.000	0.000	0.000
100	A	156	ALA	0	-0.040	-0.011	12.818	-0.193	-0.193	0.000	0.000	0.000	0.000
101	A	157	ALA	0	0.004	-0.014	14.370	0.013	0.013	0.000	0.000	0.000	0.000
102	A	158	GLY	0	-0.008	0.003	16.655	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	159	ASN	0	0.021	0.013	17.829	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	160	THR	0	-0.007	0.003	16.457	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	161	PHE	0	-0.017	-0.020	15.329	0.090	0.090	0.000	0.000	0.000	0.000
106	A	162	THR	0	-0.001	-0.014	15.862	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	163	LYS	1	0.876	0.962	14.743	-0.888	-0.888	0.000	0.000	0.000	0.000
108	A	164	THR	0	0.000	-0.012	17.823	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	165	PHE	0	-0.010	0.007	15.611	0.050	0.050	0.000	0.000	0.000	0.000
110	A	166	VAL	0	-0.009	-0.006	20.858	-0.071	-0.071	0.000	0.000	0.000	0.000
111	A	167	LEU	0	0.001	0.007	21.340	0.034	0.034	0.000	0.000	0.000	0.000
112	A	168	LYS	1	0.985	0.983	25.568	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	169	ARG	1	0.888	0.941	28.973	0.054	0.054	0.000	0.000	0.000	0.000
114	A	170	GLY	0	-0.016	-0.007	30.593	0.005	0.005	0.000	0.000	0.000	0.000
115	A	171	ASP	-1	-0.957	-0.972	29.541	0.142	0.142	0.000	0.000	0.000	0.000
116	A	172	TYR	0	-0.002	-0.011	27.397	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	173	ALA	0	-0.020	-0.002	26.991	0.039	0.039	0.000	0.000	0.000	0.000
118	A	174	VAL	0	-0.026	-0.011	21.506	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	175	ASN	0	-0.004	0.013	24.563	0.064	0.064	0.000	0.000	0.000	0.000
120	A	176	VAL	0	-0.025	-0.016	19.367	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	177	ASN	0	0.027	0.006	22.048	0.051	0.051	0.000	0.000	0.000	0.000
122	A	178	TYR	0	0.018	0.022	16.577	0.048	0.048	0.000	0.000	0.000	0.000
123	A	179	ASN	0	0.041	0.017	21.011	0.005	0.005	0.000	0.000	0.000	0.000
124	A	180	VAL	0	-0.031	-0.013	20.108	0.003	0.003	0.000	0.000	0.000	0.000
125	A	181	GLN	0	-0.016	-0.016	20.908	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	182	ASN	0	-0.049	-0.032	21.297	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	183	ALA	0	0.021	0.018	21.755	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	184	GLY	0	0.018	0.023	23.647	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	185	GLU	-1	-0.911	-0.969	24.475	0.010	0.010	0.000	0.000	0.000	0.000
130	A	186	LYS	1	0.879	0.929	26.246	-0.125	-0.125	0.000	0.000	0.000	0.000
131	A	187	PRO	0	-0.014	-0.006	26.033	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	188	LEU	0	0.001	0.023	20.844	0.022	0.022	0.000	0.000	0.000	0.000
133	A	189	GLU	-1	-0.958	-0.990	24.333	0.382	0.382	0.000	0.000	0.000	0.000
134	A	190	ILE	0	-0.011	-0.007	20.775	0.064	0.064	0.000	0.000	0.000	0.000
135	A	191	SER	0	-0.007	-0.002	22.427	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	192	SER	0	-0.004	0.010	20.831	0.070	0.070	0.000	0.000	0.000	0.000
137	A	193	PHE	0	-0.028	-0.024	15.331	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	194	GLY	0	0.041	0.024	19.849	0.037	0.037	0.000	0.000	0.000	0.000
139	A	195	GLN	0	-0.023	0.021	17.737	-0.122	-0.122	0.000	0.000	0.000	0.000
140	A	196	LEU	0	-0.017	0.010	19.660	0.039	0.039	0.000	0.000	0.000	0.000
141	A	197	LYS	1	0.922	0.967	13.601	-1.682	-1.682	0.000	0.000	0.000	0.000
142	A	198	GLN	0	0.063	0.019	19.837	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	199	SER	0	0.024	0.029	20.463	0.017	0.017	0.000	0.000	0.000	0.000
144	A	200	ILE	0	0.027	0.021	22.316	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	201	THR	0	-0.008	0.005	24.972	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	202	LEU	0	0.017	0.014	24.748	0.036	0.036	0.000	0.000	0.000	0.000
147	A	203	PRO	0	0.036	0.015	23.654	0.003	0.003	0.000	0.000	0.000	0.000
148	A	204	PRO	0	-0.004	-0.019	25.521	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	205	HIS	0	-0.039	-0.001	28.039	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	206	LEU	0	0.010	0.016	29.605	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	217	THR	0	-0.022	-0.028	33.392	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	218	PHE	0	-0.005	0.025	34.216	0.013	0.013	0.000	0.000	0.000	0.000
153	A	219	ARG	1	0.809	0.855	25.951	-0.442	-0.442	0.000	0.000	0.000	0.000
154	A	220	GLY	0	0.012	0.018	30.557	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	221	ALA	0	-0.027	-0.010	28.449	0.013	0.013	0.000	0.000	0.000	0.000
156	A	222	ALA	0	0.031	0.021	30.099	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	223	TYR	0	-0.012	-0.022	30.729	0.034	0.034	0.000	0.000	0.000	0.000
158	A	224	SER	0	-0.018	0.008	32.839	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	225	THR	0	0.007	-0.015	34.433	0.013	0.013	0.000	0.000	0.000	0.000
160	A	226	PRO	0	-0.015	-0.016	36.737	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	227	ASP	-1	-0.903	-0.939	39.760	0.207	0.207	0.000	0.000	0.000	0.000
162	A	228	ALA	0	-0.054	-0.008	37.731	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	229	ALA	0	0.023	0.013	38.956	0.006	0.006	0.000	0.000	0.000	0.000
164	A	230	TYR	0	-0.010	0.002	38.843	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	231	ALA	0	-0.003	0.001	36.032	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	232	ALA	0	0.028	0.002	34.414	0.009	0.009	0.000	0.000	0.000	0.000
167	A	233	TYR	0	-0.024	0.002	31.447	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	234	ALA	0	0.050	0.024	31.974	0.012	0.012	0.000	0.000	0.000	0.000
169	A	235	PHE	0	-0.009	-0.037	27.121	0.020	0.020	0.000	0.000	0.000	0.000
170	A	236	ASP	-1	-0.854	-0.929	29.546	0.399	0.399	0.000	0.000	0.000	0.000
171	A	237	THR	0	0.020	0.030	32.064	0.006	0.006	0.000	0.000	0.000	0.000
172	A	238	ILE	0	-0.042	-0.012	26.388	0.014	0.014	0.000	0.000	0.000	0.000
173	A	239	ALA	0	-0.055	-0.038	27.839	0.031	0.031	0.000	0.000	0.000	0.000
174	A	240	ASP	-1	-0.905	-0.942	28.864	0.396	0.396	0.000	0.000	0.000	0.000
175	A	241	ASN	0	-0.145	-0.082	28.244	0.025	0.025	0.000	0.000	0.000	0.000
176	A	242	GLU	-1	-0.920	-0.937	30.484	0.322	0.322	0.000	0.000	0.000	0.000
177	A	243	ASN	0	0.010	0.003	28.160	0.007	0.007	0.000	0.000	0.000	0.000
178	A	244	LEU	0	0.008	0.027	30.400	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	245	ASN	0	0.005	-0.009	29.907	0.040	0.040	0.000	0.000	0.000	0.000
180	A	246	ILE	0	0.014	0.018	31.610	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	247	SER	0	-0.006	-0.007	32.030	0.026	0.026	0.000	0.000	0.000	0.000
182	A	248	SER	0	-0.009	-0.011	32.629	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	249	LYS	1	0.964	0.994	33.055	-0.198	-0.198	0.000	0.000	0.000	0.000
184	A	250	GLY	0	0.043	0.028	33.181	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.037	0.017	32.901	0.020	0.020	0.000	0.000	0.000	0.000
186	A	252	TRP	0	-0.032	-0.016	30.096	0.012	0.012	0.000	0.000	0.000	0.000
187	A	253	VAL	0	0.020	0.008	26.134	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	254	ALA	0	0.027	-0.002	27.603	0.010	0.010	0.000	0.000	0.000	0.000
189	A	255	MET	0	-0.073	-0.010	23.607	0.020	0.020	0.000	0.000	0.000	0.000
190	A	256	LEU	0	0.004	0.005	27.708	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	257	GLN	0	0.049	0.019	27.219	0.045	0.045	0.000	0.000	0.000	0.000
192	A	258	GLN	0	0.046	0.025	31.227	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	259	TYR	0	-0.016	-0.005	32.693	0.000	0.000	0.000	0.000	0.000	0.000
194	A	260	PHE	0	-0.009	0.012	28.537	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	261	ALA	0	0.022	0.009	28.849	0.013	0.013	0.000	0.000	0.000	0.000
196	A	262	THR	0	-0.009	0.007	23.321	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	263	ALA	0	0.029	-0.008	25.930	0.000	0.000	0.000	0.000	0.000	0.000
198	A	264	TRP	0	-0.019	-0.004	19.212	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	265	ILE	0	-0.003	-0.014	25.741	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	266	PRO	0	-0.040	-0.012	26.874	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	267	HIS	0	-0.013	-0.014	27.879	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	268	ASN	0	-0.069	-0.045	28.215	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	269	ASP	-1	-0.859	-0.926	31.215	0.178	0.178	0.000	0.000	0.000	0.000
204	A	270	GLY	0	-0.079	-0.033	32.376	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	271	THR	0	-0.048	-0.037	32.959	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	272	ASN	0	-0.019	-0.014	28.878	0.040	0.040	0.000	0.000	0.000	0.000
207	A	273	ASN	0	-0.051	-0.020	27.661	0.017	0.017	0.000	0.000	0.000	0.000
208	A	274	PHE	0	-0.013	-0.004	27.581	0.043	0.043	0.000	0.000	0.000	0.000
209	A	275	TYR	0	-0.052	-0.063	21.217	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	276	THR	0	0.018	-0.019	26.335	0.003	0.003	0.000	0.000	0.000	0.000
211	A	277	ALA	0	-0.022	-0.023	22.893	0.003	0.003	0.000	0.000	0.000	0.000
212	A	278	ASN	0	0.026	0.022	24.071	0.060	0.060	0.000	0.000	0.000	0.000
213	A	279	LEU	0	-0.080	-0.043	17.685	0.041	0.041	0.000	0.000	0.000	0.000
214	A	280	GLY	0	0.040	0.028	19.786	0.072	0.072	0.000	0.000	0.000	0.000
215	A	281	ASN	0	-0.034	-0.038	19.235	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	282	GLY	0	0.035	0.020	20.920	0.025	0.025	0.000	0.000	0.000	0.000
217	A	283	ILE	0	-0.061	-0.016	18.244	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	284	ALA	0	0.069	0.043	21.486	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	285	ALA	0	0.005	-0.025	20.999	0.058	0.058	0.000	0.000	0.000	0.000
220	A	286	ILE	0	0.025	0.021	23.011	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	287	GLY	0	0.018	0.009	23.381	0.060	0.060	0.000	0.000	0.000	0.000
222	A	288	TYR	0	0.002	0.005	23.370	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	289	LYS	1	0.977	0.984	22.866	-0.645	-0.645	0.000	0.000	0.000	0.000
224	A	290	SER	0	0.022	0.012	24.792	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	291	GLN	0	0.010	0.004	26.412	0.029	0.029	0.000	0.000	0.000	0.000
226	A	292	PRO	0	-0.038	-0.023	26.611	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	293	VAL	0	0.009	0.017	26.782	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	294	LEU	0	-0.010	-0.012	27.205	0.019	0.019	0.000	0.000	0.000	0.000
229	A	295	VAL	0	-0.025	-0.005	24.475	-0.024	-0.024	0.000	0.000	0.000	0.000
230	A	296	GLN	0	0.035	-0.003	26.807	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	297	PRO	0	0.041	0.017	27.346	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	298	GLY	0	-0.029	-0.008	27.972	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	299	GLN	0	-0.004	0.019	27.926	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	300	THR	0	0.013	-0.019	25.027	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	301	GLY	0	-0.053	-0.014	25.082	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	302	ALA	0	0.049	0.029	24.795	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	303	MET	0	-0.053	-0.021	23.028	0.014	0.014	0.000	0.000	0.000	0.000
238	A	304	ASN	0	0.058	0.025	23.640	0.032	0.032	0.000	0.000	0.000	0.000
239	A	305	SER	0	-0.026	0.002	23.192	0.036	0.036	0.000	0.000	0.000	0.000
240	A	306	THR	0	0.016	0.005	25.100	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	307	LEU	0	-0.009	-0.001	20.484	0.036	0.036	0.000	0.000	0.000	0.000
242	A	308	TRP	0	-0.045	-0.011	24.544	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	309	VAL	0	0.038	0.006	22.170	0.046	0.046	0.000	0.000	0.000	0.000
244	A	310	GLY	0	0.050	0.013	25.308	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	311	PRO	0	0.003	-0.001	28.173	0.016	0.016	0.000	0.000	0.000	0.000
246	A	312	GLU	-1	-0.900	-0.959	31.658	0.212	0.212	0.000	0.000	0.000	0.000
247	A	313	ILE	0	-0.015	-0.006	33.698	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	314	GLN	0	0.045	0.001	35.791	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	315	ASP	-1	-0.884	-0.933	37.755	0.124	0.124	0.000	0.000	0.000	0.000
250	A	316	LYS	1	0.894	0.938	34.647	-0.105	-0.105	0.000	0.000	0.000	0.000
251	A	317	MET	0	0.017	0.028	31.026	0.001	0.001	0.000	0.000	0.000	0.000
252	A	318	ALA	0	0.022	0.006	34.215	0.010	0.010	0.000	0.000	0.000	0.000
253	A	319	ALA	0	-0.071	-0.021	36.112	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	320	VAL	0	-0.033	-0.019	30.456	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	321	ALA	0	-0.024	-0.016	32.793	0.013	0.013	0.000	0.000	0.000	0.000
256	A	322	PRO	0	0.041	0.014	34.699	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	323	HIS	1	0.788	0.876	37.813	-0.192	-0.192	0.000	0.000	0.000	0.000
258	A	324	LEU	0	0.014	0.030	33.639	0.010	0.010	0.000	0.000	0.000	0.000
259	A	325	ASP	-1	-0.825	-0.928	37.594	0.163	0.163	0.000	0.000	0.000	0.000
260	A	326	LEU	0	0.028	0.008	33.896	0.009	0.009	0.000	0.000	0.000	0.000
261	A	327	THR	0	-0.014	0.009	38.038	0.005	0.005	0.000	0.000	0.000	0.000
262	A	328	VAL	0	-0.035	-0.018	41.357	0.000	0.000	0.000	0.000	0.000	0.000
263	A	329	ASP	-1	-0.829	-0.922	36.301	0.270	0.270	0.000	0.000	0.000	0.000
264	A	330	TYR	0	-0.057	-0.060	33.365	0.007	0.007	0.000	0.000	0.000	0.000
265	A	331	GLY	0	-0.005	0.011	38.650	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	332	TRP	0	0.025	0.007	37.951	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	333	LEU	0	0.019	-0.003	33.771	0.003	0.003	0.000	0.000	0.000	0.000
268	A	334	TRP	0	-0.052	-0.012	37.769	0.003	0.003	0.000	0.000	0.000	0.000
269	A	335	PHE	0	-0.050	-0.024	39.970	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	336	ILE	0	-0.010	-0.010	37.523	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	337	SER	0	-0.054	-0.011	36.764	0.004	0.004	0.000	0.000	0.000	0.000
272	A	338	GLN	0	-0.037	-0.013	38.423	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	339	PRO	0	0.007	0.004	40.633	0.000	0.000	0.000	0.000	0.000	0.000
274	A	340	LEU	0	0.015	0.013	42.748	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	341	LEU	0	-0.002	-0.011	46.107	0.000	0.000	0.000	0.000	0.000	0.000
276	A	342	VAL	0	-0.009	-0.001	49.114	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	343	PRO	0	-0.021	-0.006	52.560	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	344	ARG	1	0.958	0.981	54.946	-0.129	-0.129	0.000	0.000	0.000	0.000
279	A	345	GLY	0	0.025	0.009	57.806	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	346	SER	0	-0.004	0.002	61.185	-0.001	-0.001	0.000	0.000	0.000	0.000

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