FMO DATABASE

FMODB ID: YVJL2

Calculation Name: 4BQQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BQQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9T221

Base Structure: X-ray

Registration Date: 2023-09-23

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	332
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4498530.050105
FMO2-HF: Nuclear repulsion	4366640.12013
FMO2-HF: Total energy	-131889.929975
FMO2-MP2: Total energy	-132271.059335

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-2.141	2.916	1.223	-1.792	-4.488	-0.006

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.011

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	B	3	THR	0	-0.054	-0.032	2.408	1.196	3.712	0.597	-0.912	-2.202	-0.003
4	B	4	TYR	0	-0.010	-0.003	4.260	-0.522	-0.440	0.000	-0.022	-0.060	0.000
5	B	5	ALA	0	0.038	0.010	8.047	0.256	0.256	0.000	0.000	0.000	0.000
6	B	6	GLY	0	0.011	0.020	10.217	-0.067	-0.067	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.002	0.008	13.992	0.043	0.043	0.000	0.000	0.000	0.000
8	B	8	TYR	0	-0.008	-0.010	16.423	0.004	0.004	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.818	-0.875	19.615	-0.046	-0.046	0.000	0.000	0.000	0.000
10	B	10	ARG	1	0.881	0.942	22.842	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	11	GLN	0	0.037	0.027	26.429	0.003	0.003	0.000	0.000	0.000	0.000
12	B	12	SER	0	-0.021	-0.051	29.570	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	ARG	1	0.917	0.954	30.666	-0.019	-0.019	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.924	-0.939	33.346	0.018	0.018	0.000	0.000	0.000	0.000
15	B	15	ARG	1	0.900	0.963	26.850	-0.035	-0.035	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.877	-0.956	33.118	0.027	0.027	0.000	0.000	0.000	0.000
17	B	17	ASN	0	-0.077	-0.040	26.436	0.013	0.013	0.000	0.000	0.000	0.000
18	B	18	SER	0	0.036	0.004	26.585	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	19	SER	0	-0.004	0.019	28.972	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	20	ALA	0	0.033	0.014	31.301	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.009	0.026	26.219	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	22	SER	0	0.049	0.028	28.292	0.002	0.002	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.047	0.005	26.133	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	24	ALA	0	-0.007	0.005	25.106	-0.006	-0.006	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.026	0.014	25.283	-0.009	-0.009	0.000	0.000	0.000	0.000
26	B	26	GLN	0	-0.087	-0.064	22.508	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	27	ARG	1	0.903	0.960	20.937	0.069	0.069	0.000	0.000	0.000	0.000
28	B	28	SER	0	0.035	0.030	20.233	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	29	ALA	0	0.063	0.023	20.219	-0.012	-0.012	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.015	-0.022	16.916	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.899	-0.954	15.533	-0.186	-0.186	0.000	0.000	0.000	0.000
32	B	32	ASP	-1	-0.890	-0.937	15.836	-0.193	-0.193	0.000	0.000	0.000	0.000
33	B	33	LYS	1	0.921	0.963	12.600	0.063	0.063	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.009	-0.014	11.411	-0.044	-0.044	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.018	0.014	10.997	-0.116	-0.116	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.882	-0.929	12.400	-0.284	-0.284	0.000	0.000	0.000	0.000
37	B	37	LEU	0	-0.046	-0.034	7.682	-0.021	-0.021	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.062	-0.019	7.527	-0.173	-0.173	0.000	0.000	0.000	0.000
39	B	39	ARG	1	0.895	0.923	8.420	0.191	0.191	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.929	-0.964	8.222	-0.385	-0.385	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.019	-0.007	2.983	-0.698	-0.094	0.188	-0.136	-0.655	-0.001
42	B	42	GLU	-1	-0.913	-0.954	5.346	-1.104	-1.104	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.842	0.921	7.598	0.580	0.580	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.986	-0.978	5.615	-0.603	-0.603	0.000	0.000	0.000	0.000
45	B	45	GLY	0	-0.033	-0.007	5.880	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	GLY	0	-0.023	-0.002	2.690	-0.322	0.355	0.379	-0.420	-0.636	0.000
47	B	47	ARG	1	0.938	0.960	3.243	1.906	2.533	0.019	-0.019	-0.627	0.000
48	B	48	PHE	0	0.056	0.015	3.331	-1.784	-1.233	0.040	-0.283	-0.308	-0.002
49	B	49	ARG	1	0.947	0.985	5.785	0.892	0.892	0.000	0.000	0.000	0.000
50	B	50	PHE	0	0.054	0.021	8.975	0.098	0.098	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.064	-0.045	11.715	0.006	0.006	0.000	0.000	0.000	0.000
52	B	52	GLY	0	0.022	0.025	14.267	0.032	0.032	0.000	0.000	0.000	0.000
53	B	53	HIS	0	-0.079	-0.052	16.742	0.026	0.026	0.000	0.000	0.000	0.000
54	B	54	PHE	0	-0.014	-0.001	16.434	0.003	0.003	0.000	0.000	0.000	0.000
55	B	55	SER	0	-0.018	-0.070	21.023	0.010	0.010	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.838	-0.912	24.332	0.001	0.001	0.000	0.000	0.000	0.000
57	B	57	ALA	0	0.014	-0.003	27.198	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	58	PRO	0	-0.070	-0.050	30.568	0.005	0.005	0.000	0.000	0.000	0.000
59	B	59	GLY	0	0.012	0.033	32.792	0.000	0.000	0.000	0.000	0.000	0.000
60	B	67	GLU	-1	-0.948	-0.984	31.931	0.014	0.014	0.000	0.000	0.000	0.000
61	B	68	ARG	1	0.851	0.933	25.100	-0.047	-0.047	0.000	0.000	0.000	0.000
62	B	69	PRO	0	0.053	0.026	26.771	0.005	0.005	0.000	0.000	0.000	0.000
63	B	70	GLU	-1	-0.819	-0.908	23.566	-0.053	-0.053	0.000	0.000	0.000	0.000
64	B	71	PHE	0	-0.033	-0.018	21.205	0.003	0.003	0.000	0.000	0.000	0.000
65	B	72	GLU	-1	-0.907	-0.962	21.919	0.066	0.066	0.000	0.000	0.000	0.000
66	B	73	ARG	1	0.827	0.911	21.520	0.073	0.073	0.000	0.000	0.000	0.000
67	B	74	ILE	0	-0.006	0.011	15.816	0.001	0.001	0.000	0.000	0.000	0.000
68	B	75	LEU	0	0.010	0.000	17.385	0.025	0.025	0.000	0.000	0.000	0.000
69	B	76	ASN	0	0.001	-0.010	18.532	0.040	0.040	0.000	0.000	0.000	0.000
70	B	77	GLU	-1	-0.833	-0.892	15.704	-0.073	-0.073	0.000	0.000	0.000	0.000
71	B	78	CYS	0	-0.048	-0.009	14.138	0.014	0.014	0.000	0.000	0.000	0.000
72	B	79	ARG	1	0.805	0.892	14.882	-0.073	-0.073	0.000	0.000	0.000	0.000
73	B	80	ALA	0	-0.081	-0.032	17.227	0.007	0.007	0.000	0.000	0.000	0.000
74	B	81	GLY	0	0.023	0.017	12.902	-0.023	-0.023	0.000	0.000	0.000	0.000
75	B	82	ARG	1	0.771	0.865	11.787	0.030	0.030	0.000	0.000	0.000	0.000
76	B	83	LEU	0	-0.047	-0.019	10.782	-0.119	-0.119	0.000	0.000	0.000	0.000
77	B	84	ASN	0	0.039	0.014	5.538	-0.319	-0.319	0.000	0.000	0.000	0.000
78	B	85	MET	0	0.012	0.011	6.527	0.175	0.175	0.000	0.000	0.000	0.000
79	B	86	ILE	0	0.010	0.009	9.939	-0.133	-0.133	0.000	0.000	0.000	0.000
80	B	87	ILE	0	-0.035	-0.008	11.133	0.045	0.045	0.000	0.000	0.000	0.000
81	B	88	VAL	0	-0.006	-0.005	14.278	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	89	TYR	0	0.043	0.015	17.788	0.005	0.005	0.000	0.000	0.000	0.000
83	B	90	ASP	-1	-0.756	-0.881	20.380	0.035	0.035	0.000	0.000	0.000	0.000
84	B	91	VAL	0	0.056	0.007	18.838	0.000	0.000	0.000	0.000	0.000	0.000
85	B	92	SER	0	0.041	0.043	21.057	0.002	0.002	0.000	0.000	0.000	0.000
86	B	93	ARG	1	0.737	0.864	21.661	-0.021	-0.021	0.000	0.000	0.000	0.000
87	B	94	PHE	0	0.070	0.015	16.809	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	95	SER	0	-0.097	-0.030	22.928	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	96	ARG	1	0.896	0.941	26.535	-0.061	-0.061	0.000	0.000	0.000	0.000
90	B	97	LEU	0	-0.089	-0.060	29.453	-0.008	-0.008	0.000	0.000	0.000	0.000
91	B	98	LYS	1	0.957	0.975	31.611	-0.047	-0.047	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.056	0.025	26.624	0.004	0.004	0.000	0.000	0.000	0.000
93	B	100	MET	0	0.041	0.021	27.172	0.013	0.013	0.000	0.000	0.000	0.000
94	B	101	ASP	-1	-0.819	-0.890	27.964	0.079	0.079	0.000	0.000	0.000	0.000
95	B	102	ALA	0	0.068	0.021	23.320	0.003	0.003	0.000	0.000	0.000	0.000
96	B	103	ILE	0	-0.005	0.004	23.220	0.018	0.018	0.000	0.000	0.000	0.000
97	B	104	PRO	0	-0.006	-0.004	22.979	0.023	0.023	0.000	0.000	0.000	0.000
98	B	105	ILE	0	0.039	0.030	20.773	0.016	0.016	0.000	0.000	0.000	0.000
99	B	106	VAL	0	0.018	0.003	18.555	0.025	0.025	0.000	0.000	0.000	0.000
100	B	107	SER	0	-0.025	-0.022	17.908	0.051	0.051	0.000	0.000	0.000	0.000
101	B	108	GLU	-1	-0.859	-0.909	18.459	0.204	0.204	0.000	0.000	0.000	0.000
102	B	109	LEU	0	0.007	-0.010	15.368	0.030	0.030	0.000	0.000	0.000	0.000
103	B	110	LEU	0	-0.039	-0.009	13.204	0.084	0.084	0.000	0.000	0.000	0.000
104	B	111	ALA	0	-0.021	-0.002	13.687	0.109	0.109	0.000	0.000	0.000	0.000
105	B	112	LEU	0	-0.048	-0.018	14.291	0.009	0.009	0.000	0.000	0.000	0.000
106	B	113	GLY	0	-0.025	-0.002	10.372	0.050	0.050	0.000	0.000	0.000	0.000
107	B	114	VAL	0	-0.053	-0.015	9.089	0.300	0.300	0.000	0.000	0.000	0.000
108	B	115	THR	0	-0.039	-0.025	7.955	0.123	0.123	0.000	0.000	0.000	0.000
109	B	116	ILE	0	0.016	0.003	10.098	-0.149	-0.149	0.000	0.000	0.000	0.000
110	B	117	VAL	0	-0.014	-0.013	10.048	0.026	0.026	0.000	0.000	0.000	0.000
111	B	118	SER	0	-0.044	-0.046	13.078	-0.047	-0.047	0.000	0.000	0.000	0.000
112	B	119	THR	0	-0.022	-0.024	16.727	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	120	GLN	0	-0.040	-0.022	17.720	-0.014	-0.014	0.000	0.000	0.000	0.000
114	B	121	GLU	-1	-0.812	-0.873	19.220	0.082	0.082	0.000	0.000	0.000	0.000
115	B	122	GLY	0	0.019	0.024	15.980	0.010	0.010	0.000	0.000	0.000	0.000
116	B	123	VAL	0	-0.034	-0.017	9.812	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	124	PHE	0	-0.001	-0.006	12.975	0.007	0.007	0.000	0.000	0.000	0.000
118	B	125	ARG	1	0.997	0.984	6.118	-1.186	-1.186	0.000	0.000	0.000	0.000
119	B	126	GLN	0	0.092	0.045	12.201	-0.087	-0.087	0.000	0.000	0.000	0.000
120	B	127	GLY	0	-0.042	-0.032	12.825	-0.084	-0.084	0.000	0.000	0.000	0.000
121	B	128	ASN	0	0.013	0.019	14.413	0.020	0.020	0.000	0.000	0.000	0.000
122	B	129	VAL	0	0.055	0.027	16.573	-0.051	-0.051	0.000	0.000	0.000	0.000
123	B	130	MET	0	0.012	-0.008	18.029	-0.036	-0.036	0.000	0.000	0.000	0.000
124	B	131	ASP	-1	-0.851	-0.911	18.633	0.224	0.224	0.000	0.000	0.000	0.000
125	B	132	LEU	0	-0.018	-0.002	17.329	-0.030	-0.030	0.000	0.000	0.000	0.000
126	B	133	ILE	0	-0.017	-0.012	20.348	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	134	HIS	0	-0.007	-0.019	23.512	-0.030	-0.030	0.000	0.000	0.000	0.000
128	B	135	LEU	0	-0.020	0.002	21.252	-0.018	-0.018	0.000	0.000	0.000	0.000
129	B	136	ILE	0	0.005	-0.002	22.160	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	137	MET	0	0.028	0.009	25.708	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	138	ARG	1	0.946	0.994	27.189	-0.080	-0.080	0.000	0.000	0.000	0.000
132	B	139	LEU	0	-0.029	-0.019	25.259	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	140	ASP	-1	-0.910	-0.976	29.408	0.062	0.062	0.000	0.000	0.000	0.000
134	B	141	ALA	0	0.001	-0.007	31.715	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	142	SER	0	-0.002	-0.010	32.396	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	143	HIS	0	0.020	0.018	30.052	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	144	LYS	1	0.927	0.985	35.205	-0.057	-0.057	0.000	0.000	0.000	0.000
138	B	145	GLU	-1	-0.913	-0.951	37.431	0.039	0.039	0.000	0.000	0.000	0.000
139	B	146	SER	0	-0.047	-0.030	36.487	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	147	SER	0	-0.067	-0.051	38.563	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	148	LEU	0	-0.040	-0.017	40.913	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	149	LYS	1	0.901	0.973	41.707	-0.025	-0.025	0.000	0.000	0.000	0.000
143	B	150	SER	0	-0.021	0.002	44.236	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	159	LEU	0	-0.011	-0.006	44.981	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	160	GLN	0	0.019	0.001	45.502	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	161	ARG	1	0.920	0.949	50.216	-0.016	-0.016	0.000	0.000	0.000	0.000
147	B	162	GLU	-1	-0.970	-0.975	46.637	0.029	0.029	0.000	0.000	0.000	0.000
148	B	163	LEU	0	-0.013	-0.002	50.832	0.001	0.001	0.000	0.000	0.000	0.000
149	B	164	GLY	0	0.028	0.021	53.378	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	165	GLY	0	0.000	0.005	54.301	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	166	TYR	0	-0.045	-0.041	53.597	0.002	0.002	0.000	0.000	0.000	0.000
152	B	167	VAL	0	0.011	0.010	48.869	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	168	GLY	0	0.037	-0.001	50.495	0.001	0.001	0.000	0.000	0.000	0.000
154	B	169	GLY	0	-0.054	-0.017	51.466	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	170	LYS	1	0.972	0.978	52.778	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	171	ALA	0	0.096	0.062	54.883	0.001	0.001	0.000	0.000	0.000	0.000
157	B	172	PRO	0	-0.022	0.026	54.715	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	173	TYR	0	0.018	-0.022	56.509	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	174	GLY	0	0.031	0.012	59.005	0.001	0.001	0.000	0.000	0.000	0.000
160	B	175	PHE	0	-0.028	-0.026	59.036	0.000	0.000	0.000	0.000	0.000	0.000
161	B	176	GLU	-1	-0.850	-0.935	61.681	0.011	0.011	0.000	0.000	0.000	0.000
162	B	177	LEU	0	-0.087	-0.051	56.889	0.001	0.001	0.000	0.000	0.000	0.000
163	B	178	VAL	0	0.060	0.039	61.268	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	179	SER	0	-0.012	-0.008	62.133	0.001	0.001	0.000	0.000	0.000	0.000
165	B	180	GLU	-1	-0.805	-0.902	62.336	0.015	0.015	0.000	0.000	0.000	0.000
166	B	181	THR	0	-0.040	-0.023	62.157	0.000	0.000	0.000	0.000	0.000	0.000
167	B	182	LYS	1	0.945	0.981	59.906	-0.016	-0.016	0.000	0.000	0.000	0.000
168	B	183	GLU	-1	-0.904	-0.951	61.804	0.011	0.011	0.000	0.000	0.000	0.000
169	B	184	ILE	0	-0.024	-0.009	57.265	0.001	0.001	0.000	0.000	0.000	0.000
170	B	185	THR	0	0.021	0.010	60.517	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	186	ARG	1	0.954	0.969	52.446	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	187	ASN	0	-0.023	-0.016	53.399	0.000	0.000	0.000	0.000	0.000	0.000
173	B	188	GLY	0	0.053	0.032	57.647	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	189	ARG	1	0.954	0.984	58.828	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	190	MET	0	0.010	0.007	60.603	0.001	0.001	0.000	0.000	0.000	0.000
176	B	191	VAL	0	-0.057	-0.041	57.791	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	192	ASN	0	0.078	0.048	60.974	0.001	0.001	0.000	0.000	0.000	0.000
178	B	193	VAL	0	-0.031	-0.019	56.107	0.000	0.000	0.000	0.000	0.000	0.000
179	B	194	VAL	0	0.009	0.016	59.268	0.000	0.000	0.000	0.000	0.000	0.000
180	B	195	ILE	0	-0.035	-0.029	56.477	0.000	0.000	0.000	0.000	0.000	0.000
181	B	196	ASN	0	0.010	0.001	57.248	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	197	LYS	1	0.826	0.885	57.976	-0.015	-0.015	0.000	0.000	0.000	0.000
183	B	198	LEU	0	-0.041	-0.019	56.345	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	199	ALA	0	0.056	0.033	60.552	0.000	0.000	0.000	0.000	0.000	0.000
185	B	200	HIS	0	-0.024	-0.029	63.540	0.000	0.000	0.000	0.000	0.000	0.000
186	B	201	SER	0	-0.046	-0.028	63.972	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	202	THR	0	0.010	0.009	65.791	0.000	0.000	0.000	0.000	0.000	0.000
188	B	203	THR	0	-0.036	-0.021	66.317	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	204	PRO	0	0.008	0.002	68.555	0.000	0.000	0.000	0.000	0.000	0.000
190	B	205	LEU	0	-0.058	-0.018	66.308	0.000	0.000	0.000	0.000	0.000	0.000
191	B	206	THR	0	-0.014	-0.020	69.749	0.000	0.000	0.000	0.000	0.000	0.000
192	B	207	GLY	0	0.017	0.019	70.731	0.000	0.000	0.000	0.000	0.000	0.000
193	B	208	PRO	0	-0.014	0.003	71.083	0.000	0.000	0.000	0.000	0.000	0.000
194	B	209	PHE	0	-0.062	-0.043	69.623	0.000	0.000	0.000	0.000	0.000	0.000
195	B	210	GLU	-1	-0.883	-0.927	71.673	0.010	0.010	0.000	0.000	0.000	0.000
196	B	211	PHE	0	0.032	0.010	68.706	0.000	0.000	0.000	0.000	0.000	0.000
197	B	212	GLU	-1	-0.790	-0.900	62.621	0.014	0.014	0.000	0.000	0.000	0.000
198	B	213	PRO	0	0.026	-0.011	65.311	0.001	0.001	0.000	0.000	0.000	0.000
199	B	214	ASP	-1	-0.825	-0.902	66.307	0.013	0.013	0.000	0.000	0.000	0.000
200	B	215	VAL	0	-0.025	-0.002	64.345	0.000	0.000	0.000	0.000	0.000	0.000
201	B	216	ILE	0	-0.011	0.000	61.344	0.001	0.001	0.000	0.000	0.000	0.000
202	B	217	ARG	1	0.895	0.937	64.347	-0.014	-0.014	0.000	0.000	0.000	0.000
203	B	218	TRP	0	-0.048	-0.019	66.251	0.000	0.000	0.000	0.000	0.000	0.000
204	B	219	TRP	0	0.022	-0.028	59.755	0.001	0.001	0.000	0.000	0.000	0.000
205	B	220	TRP	0	-0.038	-0.036	62.525	0.001	0.001	0.000	0.000	0.000	0.000
206	B	221	ARG	1	0.949	0.969	65.414	-0.014	-0.014	0.000	0.000	0.000	0.000
207	B	222	GLU	-1	-0.871	-0.928	66.870	0.014	0.014	0.000	0.000	0.000	0.000
208	B	223	ILE	0	-0.074	-0.021	61.215	0.000	0.000	0.000	0.000	0.000	0.000
209	B	224	LYS	1	0.788	0.882	65.282	-0.019	-0.019	0.000	0.000	0.000	0.000
210	B	225	THR	0	-0.062	-0.031	65.084	0.000	0.000	0.000	0.000	0.000	0.000
211	B	226	HIS	0	0.059	0.029	67.000	0.001	0.001	0.000	0.000	0.000	0.000
212	B	227	LYS	1	0.943	0.973	68.853	-0.017	-0.017	0.000	0.000	0.000	0.000
213	B	242	GLY	0	0.056	0.022	66.050	0.000	0.000	0.000	0.000	0.000	0.000
214	B	243	SER	0	-0.018	-0.013	61.410	0.001	0.001	0.000	0.000	0.000	0.000
215	B	244	ILE	0	0.081	0.026	56.937	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	245	THR	0	0.013	-0.002	58.559	0.000	0.000	0.000	0.000	0.000	0.000
217	B	246	GLY	0	-0.034	-0.015	60.450	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	247	LEU	0	0.020	0.012	62.083	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	248	CYS	0	-0.024	0.000	59.838	0.000	0.000	0.000	0.000	0.000	0.000
220	B	249	LYS	1	0.959	0.976	62.478	-0.014	-0.014	0.000	0.000	0.000	0.000
221	B	250	ARG	1	0.902	0.948	64.887	-0.014	-0.014	0.000	0.000	0.000	0.000
222	B	251	MET	0	-0.017	0.041	63.452	0.000	0.000	0.000	0.000	0.000	0.000
223	B	252	ASP	-1	-0.882	-0.937	63.087	0.011	0.011	0.000	0.000	0.000	0.000
224	B	253	ALA	0	-0.078	-0.034	66.342	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	254	ASP	-1	-0.927	-0.963	69.825	0.010	0.010	0.000	0.000	0.000	0.000
226	B	255	ALA	0	-0.021	-0.006	69.105	0.000	0.000	0.000	0.000	0.000	0.000
227	B	256	VAL	0	0.008	-0.014	65.801	0.000	0.000	0.000	0.000	0.000	0.000
228	B	257	PRO	0	-0.003	0.018	65.746	0.000	0.000	0.000	0.000	0.000	0.000
229	B	258	THR	0	-0.030	-0.010	60.168	0.001	0.001	0.000	0.000	0.000	0.000
230	B	259	ARG	1	0.754	0.840	57.999	-0.015	-0.015	0.000	0.000	0.000	0.000
231	B	260	GLY	0	0.007	0.016	60.424	0.000	0.000	0.000	0.000	0.000	0.000
232	B	270	SER	0	-0.022	-0.030	59.237	0.000	0.000	0.000	0.000	0.000	0.000
233	B	271	ALA	0	0.037	0.035	58.971	0.000	0.000	0.000	0.000	0.000	0.000
234	B	272	TRP	0	0.006	-0.008	58.511	0.002	0.002	0.000	0.000	0.000	0.000
235	B	273	ASP	-1	-0.853	-0.939	52.945	0.020	0.020	0.000	0.000	0.000	0.000
236	B	274	PRO	0	0.036	-0.015	54.988	0.001	0.001	0.000	0.000	0.000	0.000
237	B	275	ALA	0	-0.011	-0.001	50.616	0.001	0.001	0.000	0.000	0.000	0.000
238	B	276	THR	0	-0.071	-0.027	52.632	0.001	0.001	0.000	0.000	0.000	0.000
239	B	277	VAL	0	0.057	0.034	54.292	0.001	0.001	0.000	0.000	0.000	0.000
240	B	278	MET	0	-0.023	-0.011	52.719	0.001	0.001	0.000	0.000	0.000	0.000
241	B	279	ARG	1	0.957	0.987	50.116	-0.021	-0.021	0.000	0.000	0.000	0.000
242	B	280	ILE	0	-0.015	0.022	52.704	0.001	0.001	0.000	0.000	0.000	0.000
243	B	281	LEU	0	0.024	0.011	55.903	0.000	0.000	0.000	0.000	0.000	0.000
244	B	282	ARG	1	0.815	0.916	51.476	-0.031	-0.031	0.000	0.000	0.000	0.000
245	B	283	ASP	-1	-0.783	-0.861	53.521	0.026	0.026	0.000	0.000	0.000	0.000
246	B	284	PRO	0	0.047	0.010	52.576	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	285	ARG	1	0.836	0.911	52.987	-0.025	-0.025	0.000	0.000	0.000	0.000
248	B	286	ILE	0	-0.028	0.000	57.483	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	287	ALA	0	0.001	0.003	59.280	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	288	GLY	0	0.024	0.015	60.634	0.000	0.000	0.000	0.000	0.000	0.000
251	B	289	PHE	0	-0.010	0.004	56.356	0.000	0.000	0.000	0.000	0.000	0.000
252	B	290	ALA	0	0.027	0.006	54.805	0.000	0.000	0.000	0.000	0.000	0.000
253	B	291	ALA	0	-0.008	-0.020	51.429	0.001	0.001	0.000	0.000	0.000	0.000
254	B	292	GLU	-1	-0.934	-0.947	44.486	0.039	0.039	0.000	0.000	0.000	0.000
255	B	293	VAL	0	-0.031	-0.027	47.205	0.001	0.001	0.000	0.000	0.000	0.000
256	B	294	ILE	0	0.012	0.016	42.106	0.001	0.001	0.000	0.000	0.000	0.000
257	B	295	TYR	0	0.019	0.003	42.223	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	296	LYS	1	0.959	0.976	40.054	-0.032	-0.032	0.000	0.000	0.000	0.000
259	B	297	LYS	1	0.957	0.998	35.462	-0.056	-0.056	0.000	0.000	0.000	0.000
260	B	298	LYS	1	0.949	0.977	34.066	-0.026	-0.026	0.000	0.000	0.000	0.000
261	B	299	PRO	0	0.041	0.012	29.910	0.002	0.002	0.000	0.000	0.000	0.000
262	B	300	ASP	-1	-0.846	-0.930	29.477	0.056	0.056	0.000	0.000	0.000	0.000
263	B	301	GLY	0	0.019	0.027	30.488	0.004	0.004	0.000	0.000	0.000	0.000
264	B	302	THR	0	-0.078	-0.041	32.895	-0.004	-0.004	0.000	0.000	0.000	0.000
265	B	303	PRO	0	0.006	0.005	35.529	0.000	0.000	0.000	0.000	0.000	0.000
266	B	304	THR	0	-0.042	-0.034	38.952	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	305	THR	0	0.026	0.002	41.134	0.001	0.001	0.000	0.000	0.000	0.000
268	B	306	LYS	1	0.915	0.956	43.009	-0.027	-0.027	0.000	0.000	0.000	0.000
269	B	307	ILE	0	0.019	0.012	44.176	0.002	0.002	0.000	0.000	0.000	0.000
270	B	308	GLU	-1	-1.004	-1.012	40.418	0.049	0.049	0.000	0.000	0.000	0.000
271	B	309	GLY	0	0.007	-0.002	44.622	0.000	0.000	0.000	0.000	0.000	0.000
272	B	310	TYR	0	-0.098	-0.075	47.015	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	311	ARG	1	0.985	1.014	42.036	-0.046	-0.046	0.000	0.000	0.000	0.000
274	B	312	ILE	0	-0.010	-0.001	48.218	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	313	GLN	0	-0.011	-0.007	50.513	0.001	0.001	0.000	0.000	0.000	0.000
276	B	314	ARG	1	0.866	0.931	50.657	-0.037	-0.037	0.000	0.000	0.000	0.000
277	B	315	ASP	-1	-0.819	-0.904	52.544	0.030	0.030	0.000	0.000	0.000	0.000
278	B	316	PRO	0	0.004	-0.010	50.804	0.001	0.001	0.000	0.000	0.000	0.000
279	B	317	ILE	0	-0.019	0.003	51.769	0.002	0.002	0.000	0.000	0.000	0.000
280	B	318	THR	0	-0.051	-0.036	54.435	0.000	0.000	0.000	0.000	0.000	0.000
281	B	319	LEU	0	0.019	0.015	50.352	0.000	0.000	0.000	0.000	0.000	0.000
282	B	320	ARG	1	0.945	0.976	54.120	-0.026	-0.026	0.000	0.000	0.000	0.000
283	B	321	PRO	0	-0.031	-0.019	55.560	0.000	0.000	0.000	0.000	0.000	0.000
284	B	322	VAL	0	0.026	0.020	54.953	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	323	GLU	-1	-0.956	-0.976	57.451	0.022	0.022	0.000	0.000	0.000	0.000
286	B	324	LEU	0	-0.060	-0.036	57.315	0.000	0.000	0.000	0.000	0.000	0.000
287	B	325	ASP	-1	-0.792	-0.885	60.870	0.018	0.018	0.000	0.000	0.000	0.000
288	B	326	CYS	0	-0.116	-0.043	63.021	0.000	0.000	0.000	0.000	0.000	0.000
289	B	327	GLY	0	0.042	0.041	64.401	0.000	0.000	0.000	0.000	0.000	0.000
290	B	328	PRO	0	0.005	-0.006	63.552	0.000	0.000	0.000	0.000	0.000	0.000
291	B	329	ILE	0	-0.043	-0.001	62.325	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	330	ILE	0	-0.058	-0.044	62.391	-0.001	-0.001	0.000	0.000	0.000	0.000
293	B	331	GLU	-1	-0.852	-0.934	63.888	0.019	0.019	0.000	0.000	0.000	0.000
294	B	332	PRO	0	0.073	0.028	61.928	0.001	0.001	0.000	0.000	0.000	0.000
295	B	333	ALA	0	-0.015	-0.006	62.102	0.001	0.001	0.000	0.000	0.000	0.000
296	B	334	GLU	-1	-0.760	-0.856	63.533	0.020	0.020	0.000	0.000	0.000	0.000
297	B	335	TRP	0	0.012	0.023	54.356	0.001	0.001	0.000	0.000	0.000	0.000
298	B	336	TYR	0	0.009	-0.014	55.932	0.002	0.002	0.000	0.000	0.000	0.000
299	B	337	GLU	-1	-0.885	-0.925	59.073	0.023	0.023	0.000	0.000	0.000	0.000
300	B	338	LEU	0	-0.001	0.005	58.626	0.000	0.000	0.000	0.000	0.000	0.000
301	B	339	GLN	0	-0.046	-0.042	54.771	0.002	0.002	0.000	0.000	0.000	0.000
302	B	340	ALA	0	0.014	0.010	55.692	0.001	0.001	0.000	0.000	0.000	0.000
303	B	341	TRP	0	-0.005	0.004	57.384	0.001	0.001	0.000	0.000	0.000	0.000
304	B	342	LEU	0	-0.023	-0.023	54.558	0.000	0.000	0.000	0.000	0.000	0.000
305	B	343	ASP	-1	-0.791	-0.895	52.416	0.035	0.035	0.000	0.000	0.000	0.000
306	B	344	GLY	0	-0.039	-0.014	53.521	0.001	0.001	0.000	0.000	0.000	0.000
307	B	345	ARG	1	0.951	0.979	52.860	-0.025	-0.025	0.000	0.000	0.000	0.000
308	B	346	GLY	0	-0.067	-0.038	51.675	0.000	0.000	0.000	0.000	0.000	0.000
309	B	347	ARG	1	0.936	0.968	50.499	-0.034	-0.034	0.000	0.000	0.000	0.000
310	B	348	GLY	0	0.014	0.031	52.148	0.000	0.000	0.000	0.000	0.000	0.000
311	B	349	LYS	1	0.898	0.932	54.974	-0.027	-0.027	0.000	0.000	0.000	0.000
312	B	350	GLY	0	0.010	0.015	56.619	0.001	0.001	0.000	0.000	0.000	0.000
313	B	351	LEU	0	-0.012	0.001	54.412	0.001	0.001	0.000	0.000	0.000	0.000
314	B	352	SER	0	0.034	0.017	58.514	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	353	ARG	1	1.048	1.004	60.028	-0.023	-0.023	0.000	0.000	0.000	0.000
316	B	354	GLY	0	0.024	0.010	60.021	0.000	0.000	0.000	0.000	0.000	0.000
317	B	355	GLN	0	0.042	0.014	55.705	0.000	0.000	0.000	0.000	0.000	0.000
318	B	356	ALA	0	0.014	0.018	55.562	0.001	0.001	0.000	0.000	0.000	0.000
319	B	357	ILE	0	-0.008	-0.005	56.487	0.001	0.001	0.000	0.000	0.000	0.000
320	B	358	LEU	0	0.011	0.002	52.684	0.001	0.001	0.000	0.000	0.000	0.000
321	B	359	SER	0	-0.015	-0.001	51.764	0.002	0.002	0.000	0.000	0.000	0.000
322	B	360	ALA	0	-0.009	-0.006	51.578	0.001	0.001	0.000	0.000	0.000	0.000
323	B	361	MET	0	-0.027	-0.018	52.488	0.001	0.001	0.000	0.000	0.000	0.000
324	B	362	ASP	-1	-0.911	-0.948	47.077	0.052	0.052	0.000	0.000	0.000	0.000
325	B	363	LYS	1	0.902	0.940	47.526	-0.034	-0.034	0.000	0.000	0.000	0.000
326	B	364	LEU	0	-0.009	0.007	47.836	0.001	0.001	0.000	0.000	0.000	0.000
327	B	365	TYR	0	0.016	-0.011	46.598	0.001	0.001	0.000	0.000	0.000	0.000
328	B	366	CYS	0	-0.018	-0.003	43.371	0.003	0.003	0.000	0.000	0.000	0.000
329	B	367	GLU	-1	-0.899	-0.973	43.519	0.041	0.041	0.000	0.000	0.000	0.000
330	B	368	CYS	0	-0.085	-0.039	45.011	0.000	0.000	0.000	0.000	0.000	0.000
331	B	369	GLY	0	0.007	0.023	41.889	0.001	0.001	0.000	0.000	0.000	0.000
332	B	370	ALA	0	-0.064	-0.020	40.337	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)