FMO DATABASE

FMODB ID: 499KN

Calculation Name: 4W8I-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W8I

Chain ID: B

ChEMBL ID:

UniProt ID: Q5X3A8

Base Structure: X-ray

Registration Date: 2023-06-21

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5444649.014179
FMO2-HF: Nuclear repulsion	5304870.627431
FMO2-HF: Total energy	-139778.386749
FMO2-MP2: Total energy	-140183.666257

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:107:GLU)

Summations of interaction energy for fragment #1(B:107: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.
137.985	139.982	-0.014	-0.975	-1.008	0.004

Interaction energy analysis for fragmet #1(B:107:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.003 / q_NPA : -1.012

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	109	ILE	0	-0.064	-0.026	3.791	0.678	2.675	-0.014	-0.975	-1.008	0.004
4	B	110	PRO	0	0.021	-0.006	6.125	-0.551	-0.551	0.000	0.000	0.000	0.000
5	B	111	GLU	-1	-0.954	-0.961	7.851	19.598	19.598	0.000	0.000	0.000	0.000
6	B	112	GLU	-1	-0.985	-0.989	10.338	14.998	14.998	0.000	0.000	0.000	0.000
7	B	113	GLY	0	-0.058	-0.033	11.638	0.860	0.860	0.000	0.000	0.000	0.000
8	B	114	LEU	0	0.044	0.029	8.706	-0.179	-0.179	0.000	0.000	0.000	0.000
9	B	115	SER	0	-0.027	-0.015	13.171	-1.036	-1.036	0.000	0.000	0.000	0.000
10	B	116	PRO	0	0.045	-0.013	15.677	0.537	0.537	0.000	0.000	0.000	0.000
11	B	117	GLN	0	-0.025	0.000	17.868	0.616	0.616	0.000	0.000	0.000	0.000
12	B	118	ASP	-1	-0.865	-0.952	12.203	20.366	20.366	0.000	0.000	0.000	0.000
13	B	119	ILE	0	-0.013	0.018	12.580	0.912	0.912	0.000	0.000	0.000	0.000
14	B	120	LEU	0	-0.063	-0.021	14.095	0.558	0.558	0.000	0.000	0.000	0.000
15	B	121	SER	0	-0.027	-0.018	14.461	-0.310	-0.310	0.000	0.000	0.000	0.000
16	B	122	ALA	0	-0.042	-0.022	11.446	0.368	0.368	0.000	0.000	0.000	0.000
17	B	123	PHE	0	-0.121	-0.060	13.195	0.372	0.372	0.000	0.000	0.000	0.000
18	B	124	ASP	-1	-0.914	-0.964	16.075	13.284	13.284	0.000	0.000	0.000	0.000
19	B	125	VAL	0	-0.034	-0.017	18.522	0.411	0.411	0.000	0.000	0.000	0.000
20	B	126	ASP	-1	-0.898	-0.930	21.059	11.879	11.879	0.000	0.000	0.000	0.000
21	B	127	VAL	0	-0.034	-0.026	23.453	-0.415	-0.415	0.000	0.000	0.000	0.000
22	B	128	GLU	-1	-0.924	-0.967	23.578	11.316	11.316	0.000	0.000	0.000	0.000
23	B	129	LYS	1	0.936	0.967	27.534	-8.662	-8.662	0.000	0.000	0.000	0.000
24	B	130	CYS	0	-0.061	-0.037	26.458	-0.260	-0.260	0.000	0.000	0.000	0.000
25	B	131	HIS	0	0.056	0.029	26.892	0.315	0.315	0.000	0.000	0.000	0.000
26	B	132	PHE	0	-0.039	-0.005	21.764	-0.154	-0.154	0.000	0.000	0.000	0.000
27	B	133	ASP	-1	-0.914	-0.960	22.329	11.990	11.990	0.000	0.000	0.000	0.000
28	B	160	TYR	0	0.003	-0.015	24.761	-0.189	-0.189	0.000	0.000	0.000	0.000
29	B	161	ALA	0	0.003	0.001	29.049	-0.082	-0.082	0.000	0.000	0.000	0.000
30	B	162	ILE	0	0.003	0.010	27.625	0.175	0.175	0.000	0.000	0.000	0.000
31	B	163	HIS	0	0.041	0.029	30.176	-0.493	-0.493	0.000	0.000	0.000	0.000
32	B	164	PRO	0	0.065	0.037	32.075	0.137	0.137	0.000	0.000	0.000	0.000
33	B	165	LYS	1	0.864	0.930	30.640	-9.011	-9.011	0.000	0.000	0.000	0.000
34	B	166	GLU	-1	-0.804	-0.890	32.753	7.800	7.800	0.000	0.000	0.000	0.000
35	B	167	LEU	0	-0.063	-0.029	32.772	-0.091	-0.091	0.000	0.000	0.000	0.000
36	B	168	THR	0	-0.047	-0.045	27.829	0.143	0.143	0.000	0.000	0.000	0.000
37	B	169	GLU	-1	-0.772	-0.874	29.045	9.157	9.157	0.000	0.000	0.000	0.000
38	B	170	LEU	0	-0.008	0.022	31.128	-0.038	-0.038	0.000	0.000	0.000	0.000
39	B	171	LEU	0	-0.029	-0.037	29.362	-0.023	-0.023	0.000	0.000	0.000	0.000
40	B	172	LYS	1	0.926	0.970	25.173	-10.888	-10.888	0.000	0.000	0.000	0.000
41	B	173	GLU	-1	-0.916	-0.952	28.671	9.389	9.389	0.000	0.000	0.000	0.000
42	B	174	VAL	0	-0.057	-0.023	31.334	-0.130	-0.130	0.000	0.000	0.000	0.000
43	B	175	TYR	0	-0.022	-0.001	22.092	0.042	0.042	0.000	0.000	0.000	0.000
44	B	176	GLY	0	0.021	0.010	27.604	0.153	0.153	0.000	0.000	0.000	0.000
45	B	177	ALA	0	-0.036	-0.002	28.604	-0.067	-0.067	0.000	0.000	0.000	0.000
46	B	178	THR	0	-0.114	-0.065	29.647	-0.351	-0.351	0.000	0.000	0.000	0.000
47	B	179	ALA	0	0.001	0.015	24.817	0.127	0.127	0.000	0.000	0.000	0.000
48	B	191	ILE	0	0.037	0.014	34.033	-0.061	-0.061	0.000	0.000	0.000	0.000
49	B	192	ASN	0	0.027	-0.010	37.649	0.184	0.184	0.000	0.000	0.000	0.000
50	B	193	ALA	0	-0.017	-0.005	39.494	-0.054	-0.054	0.000	0.000	0.000	0.000
51	B	194	MET	0	0.045	0.030	35.616	-0.093	-0.093	0.000	0.000	0.000	0.000
52	B	195	GLN	0	0.060	0.028	34.816	0.180	0.180	0.000	0.000	0.000	0.000
53	B	196	ALA	0	0.015	0.009	38.230	-0.034	-0.034	0.000	0.000	0.000	0.000
54	B	197	GLU	-1	-0.841	-0.909	41.744	6.648	6.648	0.000	0.000	0.000	0.000
55	B	198	VAL	0	0.041	0.020	36.637	-0.077	-0.077	0.000	0.000	0.000	0.000
56	B	199	ILE	0	0.005	0.010	38.013	-0.022	-0.022	0.000	0.000	0.000	0.000
57	B	200	ARG	1	0.855	0.918	40.929	-6.551	-6.551	0.000	0.000	0.000	0.000
58	B	201	TRP	0	-0.035	-0.018	39.732	-0.087	-0.087	0.000	0.000	0.000	0.000
59	B	202	CYS	0	-0.003	-0.007	39.729	-0.021	-0.021	0.000	0.000	0.000	0.000
60	B	203	GLN	0	0.040	0.008	42.423	-0.091	-0.091	0.000	0.000	0.000	0.000
61	B	204	ASN	0	-0.006	0.009	45.242	-0.176	-0.176	0.000	0.000	0.000	0.000
62	B	205	LEU	0	-0.063	-0.017	41.849	-0.091	-0.091	0.000	0.000	0.000	0.000
63	B	206	PHE	0	-0.023	0.002	40.730	0.046	0.046	0.000	0.000	0.000	0.000
64	B	207	HIS	0	-0.073	-0.055	46.443	-0.151	-0.151	0.000	0.000	0.000	0.000
65	B	208	GLY	0	0.050	0.019	48.156	-0.060	-0.060	0.000	0.000	0.000	0.000
66	B	209	SER	0	0.003	-0.009	49.152	-0.059	-0.059	0.000	0.000	0.000	0.000
67	B	210	LYS	1	0.787	0.896	46.235	-6.362	-6.362	0.000	0.000	0.000	0.000
68	B	211	GLU	-1	-0.882	-0.951	49.821	5.765	5.765	0.000	0.000	0.000	0.000
69	B	212	GLY	0	-0.043	-0.002	47.555	0.012	0.012	0.000	0.000	0.000	0.000
70	B	213	TYR	0	-0.062	-0.051	39.581	-0.012	-0.012	0.000	0.000	0.000	0.000
71	B	214	GLY	0	0.037	0.019	40.609	0.039	0.039	0.000	0.000	0.000	0.000
72	B	215	LEU	0	-0.026	-0.001	35.043	-0.027	-0.027	0.000	0.000	0.000	0.000
73	B	216	LEU	0	0.032	0.010	32.740	0.026	0.026	0.000	0.000	0.000	0.000
74	B	217	THR	0	-0.003	-0.001	30.627	0.121	0.121	0.000	0.000	0.000	0.000
75	B	218	HIS	0	-0.041	-0.009	25.324	0.072	0.072	0.000	0.000	0.000	0.000
76	B	219	GLY	0	0.031	0.027	26.155	0.387	0.387	0.000	0.000	0.000	0.000
77	B	220	GLY	0	0.079	0.025	27.676	0.296	0.296	0.000	0.000	0.000	0.000
78	B	221	THR	0	-0.109	-0.061	27.412	-0.061	-0.061	0.000	0.000	0.000	0.000
79	B	222	THR	0	0.075	0.023	27.170	-0.134	-0.134	0.000	0.000	0.000	0.000
80	B	223	SER	0	-0.012	0.008	30.091	-0.162	-0.162	0.000	0.000	0.000	0.000
81	B	224	ILE	0	-0.001	-0.005	32.825	-0.290	-0.290	0.000	0.000	0.000	0.000
82	B	225	ILE	0	-0.007	-0.014	30.126	-0.201	-0.201	0.000	0.000	0.000	0.000
83	B	226	GLU	-1	-0.748	-0.853	33.194	8.338	8.338	0.000	0.000	0.000	0.000
84	B	227	ALA	0	0.023	0.012	35.217	-0.205	-0.205	0.000	0.000	0.000	0.000
85	B	228	MET	0	-0.046	-0.018	36.070	-0.242	-0.242	0.000	0.000	0.000	0.000
86	B	229	ALA	0	0.024	0.003	34.934	-0.121	-0.121	0.000	0.000	0.000	0.000
87	B	230	ALA	0	0.040	0.015	37.053	-0.190	-0.190	0.000	0.000	0.000	0.000
88	B	231	TYR	0	0.012	-0.008	40.008	-0.267	-0.267	0.000	0.000	0.000	0.000
89	B	232	VAL	0	0.004	-0.011	38.920	-0.244	-0.244	0.000	0.000	0.000	0.000
90	B	233	ILE	0	0.006	0.022	38.289	-0.092	-0.092	0.000	0.000	0.000	0.000
91	B	234	ARG	1	0.986	1.005	41.935	-6.401	-6.401	0.000	0.000	0.000	0.000
92	B	235	ALA	0	-0.063	-0.033	44.626	-0.173	-0.173	0.000	0.000	0.000	0.000
93	B	236	ARG	1	0.924	0.963	39.271	-7.686	-7.686	0.000	0.000	0.000	0.000
94	B	237	ALA	0	-0.016	0.007	45.618	-0.127	-0.127	0.000	0.000	0.000	0.000
95	B	238	LYS	1	0.795	0.901	47.347	-6.505	-6.505	0.000	0.000	0.000	0.000
96	B	239	GLY	0	-0.016	-0.005	48.858	-0.159	-0.159	0.000	0.000	0.000	0.000
97	B	240	ILE	0	-0.124	-0.059	46.903	-0.076	-0.076	0.000	0.000	0.000	0.000
98	B	241	ASP	-1	-0.809	-0.890	46.191	6.802	6.802	0.000	0.000	0.000	0.000
99	B	242	TYR	0	-0.072	-0.062	43.504	0.203	0.203	0.000	0.000	0.000	0.000
100	B	243	PRO	0	0.010	0.012	42.100	-0.080	-0.080	0.000	0.000	0.000	0.000
101	B	244	GLU	-1	-0.844	-0.933	42.700	6.786	6.786	0.000	0.000	0.000	0.000
102	B	245	ILE	0	-0.034	-0.029	38.472	-0.069	-0.069	0.000	0.000	0.000	0.000
103	B	246	VAL	0	0.019	0.014	41.732	0.048	0.048	0.000	0.000	0.000	0.000
104	B	247	VAL	0	0.010	-0.004	38.956	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	248	PRO	0	0.070	0.042	41.913	-0.052	-0.052	0.000	0.000	0.000	0.000
106	B	249	GLU	-1	-0.913	-0.960	40.295	7.525	7.525	0.000	0.000	0.000	0.000
107	B	250	THR	0	-0.037	-0.024	38.655	0.214	0.214	0.000	0.000	0.000	0.000
108	B	251	ALA	0	-0.006	0.025	38.305	0.104	0.104	0.000	0.000	0.000	0.000
109	B	252	HIS	0	0.054	0.022	29.862	0.198	0.198	0.000	0.000	0.000	0.000
110	B	253	ALA	0	0.028	0.003	30.294	-0.076	-0.076	0.000	0.000	0.000	0.000
111	B	254	ALA	0	-0.077	-0.039	30.586	0.198	0.198	0.000	0.000	0.000	0.000
112	B	255	PHE	0	0.079	0.019	31.612	-0.119	-0.119	0.000	0.000	0.000	0.000
113	B	256	LYS	1	0.973	0.992	32.567	-9.261	-9.261	0.000	0.000	0.000	0.000
114	B	257	LYS	1	1.047	1.024	25.434	-11.372	-11.372	0.000	0.000	0.000	0.000
115	B	258	ALA	0	0.047	0.044	31.116	0.045	0.045	0.000	0.000	0.000	0.000
116	B	259	ALA	0	-0.013	0.016	33.289	-0.125	-0.125	0.000	0.000	0.000	0.000
117	B	260	GLU	-1	-0.899	-0.960	31.894	9.651	9.651	0.000	0.000	0.000	0.000
118	B	261	LEU	0	-0.058	-0.014	29.253	0.042	0.042	0.000	0.000	0.000	0.000
119	B	262	THR	0	-0.086	-0.069	32.038	-0.167	-0.167	0.000	0.000	0.000	0.000
120	B	263	GLY	0	0.046	0.041	35.099	-0.228	-0.228	0.000	0.000	0.000	0.000
121	B	264	ALA	0	-0.067	-0.035	36.834	-0.296	-0.296	0.000	0.000	0.000	0.000
122	B	265	ILE	0	0.011	-0.001	38.379	0.164	0.164	0.000	0.000	0.000	0.000
123	B	266	LEU	0	0.002	0.005	36.584	-0.070	-0.070	0.000	0.000	0.000	0.000
124	B	267	ILE	0	-0.029	-0.009	39.841	-0.023	-0.023	0.000	0.000	0.000	0.000
125	B	268	THR	0	-0.017	-0.014	39.312	0.053	0.053	0.000	0.000	0.000	0.000
126	B	269	VAL	0	-0.039	-0.025	42.467	-0.118	-0.118	0.000	0.000	0.000	0.000
127	B	270	PRO	0	0.014	0.015	44.775	0.093	0.093	0.000	0.000	0.000	0.000
128	B	271	VAL	0	-0.017	-0.006	44.368	-0.145	-0.145	0.000	0.000	0.000	0.000
129	B	272	ASP	-1	-0.782	-0.872	47.078	6.096	6.096	0.000	0.000	0.000	0.000
130	B	273	LYS	1	0.950	0.973	45.575	-6.813	-6.813	0.000	0.000	0.000	0.000
131	B	274	LYS	1	0.864	0.933	48.665	-5.996	-5.996	0.000	0.000	0.000	0.000
132	B	275	THR	0	-0.033	-0.037	49.769	0.030	0.030	0.000	0.000	0.000	0.000
133	B	276	GLY	0	-0.002	0.001	45.743	0.086	0.086	0.000	0.000	0.000	0.000
134	B	277	ALA	0	0.030	0.031	45.158	0.151	0.151	0.000	0.000	0.000	0.000
135	B	278	VAL	0	0.014	0.002	46.210	-0.118	-0.118	0.000	0.000	0.000	0.000
136	B	279	ASN	0	0.031	0.013	48.041	-0.154	-0.154	0.000	0.000	0.000	0.000
137	B	280	PRO	0	0.084	0.029	51.649	0.017	0.017	0.000	0.000	0.000	0.000
138	B	281	ASN	0	-0.003	0.003	52.605	-0.056	-0.056	0.000	0.000	0.000	0.000
139	B	282	VAL	0	0.013	0.004	50.316	-0.044	-0.044	0.000	0.000	0.000	0.000
140	B	283	MET	0	0.037	0.041	46.067	0.017	0.017	0.000	0.000	0.000	0.000
141	B	284	SER	0	-0.019	-0.025	50.481	-0.016	-0.016	0.000	0.000	0.000	0.000
142	B	285	SER	0	-0.163	-0.082	52.493	-0.050	-0.050	0.000	0.000	0.000	0.000
143	B	286	TYR	0	0.037	-0.003	47.760	0.027	0.027	0.000	0.000	0.000	0.000
144	B	287	ILE	0	-0.025	0.016	49.154	0.087	0.087	0.000	0.000	0.000	0.000
145	B	288	THR	0	-0.006	-0.002	50.179	-0.193	-0.193	0.000	0.000	0.000	0.000
146	B	289	ARG	1	0.906	0.955	51.080	-5.895	-5.895	0.000	0.000	0.000	0.000
147	B	290	ASN	0	-0.013	-0.024	47.255	-0.050	-0.050	0.000	0.000	0.000	0.000
148	B	291	THR	0	-0.012	0.003	46.623	0.106	0.106	0.000	0.000	0.000	0.000
149	B	292	ALA	0	-0.017	0.001	43.533	-0.126	-0.126	0.000	0.000	0.000	0.000
150	B	293	VAL	0	-0.056	-0.027	41.640	-0.036	-0.036	0.000	0.000	0.000	0.000
151	B	294	MET	0	-0.035	0.014	44.427	0.030	0.030	0.000	0.000	0.000	0.000
152	B	295	VAL	0	-0.004	-0.014	39.877	0.017	0.017	0.000	0.000	0.000	0.000
153	B	296	GLY	0	-0.007	0.005	43.277	-0.074	-0.074	0.000	0.000	0.000	0.000
154	B	297	SER	0	-0.034	-0.023	40.050	0.194	0.194	0.000	0.000	0.000	0.000
155	B	298	ALA	0	-0.006	0.022	41.247	-0.175	-0.175	0.000	0.000	0.000	0.000
156	B	299	PRO	0	-0.046	-0.037	39.970	0.040	0.040	0.000	0.000	0.000	0.000
157	B	300	SER	0	0.021	-0.014	39.153	0.181	0.181	0.000	0.000	0.000	0.000
158	B	301	PHE	0	-0.024	-0.046	30.315	0.038	0.038	0.000	0.000	0.000	0.000
159	B	302	MET	0	0.018	0.020	35.876	0.123	0.123	0.000	0.000	0.000	0.000
160	B	303	ASN	0	0.053	0.009	36.838	0.049	0.049	0.000	0.000	0.000	0.000
161	B	304	GLY	0	0.025	0.021	39.710	-0.092	-0.092	0.000	0.000	0.000	0.000
162	B	305	ILE	0	-0.060	-0.034	40.952	-0.186	-0.186	0.000	0.000	0.000	0.000
163	B	306	HIS	0	0.022	0.018	43.343	0.261	0.261	0.000	0.000	0.000	0.000
164	B	307	ASP	-1	-0.803	-0.897	44.369	6.915	6.915	0.000	0.000	0.000	0.000
165	B	308	PRO	0	-0.020	-0.002	46.973	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	309	ILE	0	0.047	0.007	45.590	-0.036	-0.036	0.000	0.000	0.000	0.000
167	B	310	SER	0	0.059	0.037	49.525	-0.050	-0.050	0.000	0.000	0.000	0.000
168	B	311	GLU	-1	-0.900	-0.961	53.118	5.676	5.676	0.000	0.000	0.000	0.000
169	B	312	LEU	0	-0.060	-0.036	47.542	-0.060	-0.060	0.000	0.000	0.000	0.000
170	B	313	GLY	0	0.077	0.029	51.505	0.010	0.010	0.000	0.000	0.000	0.000
171	B	314	GLN	0	-0.045	-0.018	52.406	-0.120	-0.120	0.000	0.000	0.000	0.000
172	B	315	LEU	0	-0.093	-0.043	51.725	-0.081	-0.081	0.000	0.000	0.000	0.000
173	B	316	ALA	0	0.061	0.034	51.054	-0.019	-0.019	0.000	0.000	0.000	0.000
174	B	317	LYS	1	0.969	0.980	52.705	-5.559	-5.559	0.000	0.000	0.000	0.000
175	B	318	LYS	1	0.902	0.955	55.501	-5.269	-5.269	0.000	0.000	0.000	0.000
176	B	319	LYS	1	0.935	0.964	53.743	-5.676	-5.676	0.000	0.000	0.000	0.000
177	B	320	ASN	0	-0.071	-0.015	54.443	-0.022	-0.022	0.000	0.000	0.000	0.000
178	B	321	VAL	0	-0.029	-0.011	49.154	0.018	0.018	0.000	0.000	0.000	0.000
179	B	322	PRO	0	-0.016	-0.014	45.882	-0.055	-0.055	0.000	0.000	0.000	0.000
180	B	323	PHE	0	-0.016	-0.014	46.403	0.027	0.027	0.000	0.000	0.000	0.000
181	B	324	HIS	0	0.030	0.039	38.405	-0.131	-0.131	0.000	0.000	0.000	0.000
182	B	325	VAL	0	0.051	0.022	42.887	0.018	0.018	0.000	0.000	0.000	0.000
183	B	326	ASP	-1	-0.787	-0.902	36.495	8.565	8.565	0.000	0.000	0.000	0.000
184	B	327	ALA	0	0.032	0.012	38.933	-0.084	-0.084	0.000	0.000	0.000	0.000
185	B	328	CYS	0	-0.108	-0.047	33.581	0.058	0.058	0.000	0.000	0.000	0.000
186	B	329	LEU	0	-0.001	0.001	34.030	0.165	0.165	0.000	0.000	0.000	0.000
187	B	330	GLY	0	0.052	0.000	35.837	-0.009	-0.009	0.000	0.000	0.000	0.000
188	B	331	GLY	0	0.073	0.057	38.694	-0.202	-0.202	0.000	0.000	0.000	0.000
189	B	332	PHE	0	0.020	-0.017	37.373	-0.161	-0.161	0.000	0.000	0.000	0.000
190	B	333	LEU	0	-0.042	-0.012	39.535	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	334	THR	0	0.005	-0.035	41.243	-0.189	-0.189	0.000	0.000	0.000	0.000
192	B	335	ALA	0	0.005	0.033	42.813	-0.178	-0.178	0.000	0.000	0.000	0.000
193	B	336	PHE	0	-0.022	-0.013	40.607	-0.097	-0.097	0.000	0.000	0.000	0.000
194	B	337	LEU	0	-0.055	-0.038	44.957	-0.092	-0.092	0.000	0.000	0.000	0.000
195	B	338	ASP	-1	-0.957	-0.974	47.937	5.761	5.761	0.000	0.000	0.000	0.000
196	B	339	THR	0	0.000	0.016	47.831	-0.059	-0.059	0.000	0.000	0.000	0.000
197	B	340	SER	0	0.012	-0.007	50.971	-0.014	-0.014	0.000	0.000	0.000	0.000
198	B	341	SER	0	-0.001	-0.005	54.383	-0.035	-0.035	0.000	0.000	0.000	0.000
199	B	342	GLU	-1	-0.854	-0.938	51.270	5.922	5.922	0.000	0.000	0.000	0.000
200	B	343	PRO	0	-0.053	-0.004	50.773	0.144	0.144	0.000	0.000	0.000	0.000
201	B	344	MET	0	0.011	-0.014	46.200	0.074	0.074	0.000	0.000	0.000	0.000
202	B	345	ASP	-1	-0.767	-0.859	46.131	6.456	6.456	0.000	0.000	0.000	0.000
203	B	346	PHE	0	0.008	0.007	44.499	-0.032	-0.032	0.000	0.000	0.000	0.000
204	B	347	ARG	1	0.748	0.852	49.601	-6.219	-6.219	0.000	0.000	0.000	0.000
205	B	348	VAL	0	-0.052	-0.002	50.738	-0.146	-0.146	0.000	0.000	0.000	0.000
206	B	349	PRO	0	-0.015	-0.026	51.796	0.063	0.063	0.000	0.000	0.000	0.000
207	B	350	GLY	0	0.000	0.007	52.112	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	351	VAL	0	0.023	0.027	46.500	0.066	0.066	0.000	0.000	0.000	0.000
209	B	352	THR	0	-0.033	-0.043	45.854	0.008	0.008	0.000	0.000	0.000	0.000
210	B	353	SER	0	0.037	-0.009	41.089	0.052	0.052	0.000	0.000	0.000	0.000
211	B	354	ILE	0	0.048	0.050	41.026	-0.040	-0.040	0.000	0.000	0.000	0.000
212	B	355	SER	0	-0.026	0.012	36.067	0.041	0.041	0.000	0.000	0.000	0.000
213	B	356	ALA	0	-0.006	-0.013	36.793	-0.067	-0.067	0.000	0.000	0.000	0.000
214	B	357	ASP	-1	-0.767	-0.895	31.512	9.652	9.652	0.000	0.000	0.000	0.000
215	B	358	LEU	0	-0.014	-0.020	32.262	-0.133	-0.133	0.000	0.000	0.000	0.000
216	B	359	HIS	0	-0.034	0.020	27.643	-0.307	-0.307	0.000	0.000	0.000	0.000
217	B	360	LYS	1	0.890	0.944	30.419	-9.724	-9.724	0.000	0.000	0.000	0.000
218	B	361	TYR	0	-0.012	-0.018	32.521	-0.063	-0.063	0.000	0.000	0.000	0.000
219	B	362	GLY	0	0.094	0.034	35.182	-0.210	-0.210	0.000	0.000	0.000	0.000
220	B	363	CYS	0	-0.092	-0.018	32.732	-0.086	-0.086	0.000	0.000	0.000	0.000
221	B	364	CYS	0	-0.011	0.021	31.087	0.021	0.021	0.000	0.000	0.000	0.000
222	B	365	PRO	0	0.061	0.029	25.902	0.145	0.145	0.000	0.000	0.000	0.000
223	B	366	LYS	1	0.941	0.960	20.664	-13.735	-13.735	0.000	0.000	0.000	0.000
224	B	367	GLY	0	0.070	0.027	24.160	0.496	0.496	0.000	0.000	0.000	0.000
225	B	368	THR	0	-0.003	0.023	25.780	-0.072	-0.072	0.000	0.000	0.000	0.000
226	B	369	SER	0	-0.037	-0.012	29.381	0.012	0.012	0.000	0.000	0.000	0.000
227	B	370	VAL	0	0.005	0.002	32.452	-0.035	-0.035	0.000	0.000	0.000	0.000
228	B	371	CYS	0	-0.047	-0.021	35.805	-0.056	-0.056	0.000	0.000	0.000	0.000
229	B	372	LEU	0	-0.044	-0.009	37.688	-0.085	-0.085	0.000	0.000	0.000	0.000
230	B	373	PHE	0	-0.009	-0.009	38.984	-0.049	-0.049	0.000	0.000	0.000	0.000
231	B	374	SER	0	0.033	0.022	44.006	-0.013	-0.013	0.000	0.000	0.000	0.000
232	B	375	GLU	-1	-0.824	-0.915	47.599	6.100	6.100	0.000	0.000	0.000	0.000
233	B	376	ASP	-1	-0.935	-0.973	50.333	5.972	5.972	0.000	0.000	0.000	0.000
234	B	377	SER	0	0.038	0.027	45.006	0.028	0.028	0.000	0.000	0.000	0.000
235	B	378	PRO	0	-0.061	-0.034	47.683	0.051	0.051	0.000	0.000	0.000	0.000
236	B	379	ALA	0	0.011	-0.006	42.848	-0.004	-0.004	0.000	0.000	0.000	0.000
237	B	380	LEU	0	0.041	0.024	43.988	0.123	0.123	0.000	0.000	0.000	0.000
238	B	381	SER	0	-0.052	-0.029	45.770	-0.025	-0.025	0.000	0.000	0.000	0.000
239	B	382	VAL	0	-0.035	-0.017	40.702	-0.034	-0.034	0.000	0.000	0.000	0.000
240	B	383	TYR	0	-0.038	-0.049	37.361	-0.026	-0.026	0.000	0.000	0.000	0.000
241	B	384	ALA	0	-0.057	-0.017	42.398	0.005	0.005	0.000	0.000	0.000	0.000
242	B	385	ALA	0	-0.049	-0.006	43.094	-0.046	-0.046	0.000	0.000	0.000	0.000
243	B	399	LEU	0	-0.054	-0.031	34.236	-0.171	-0.171	0.000	0.000	0.000	0.000
244	B	400	ASP	-1	-0.937	-0.951	28.703	10.410	10.410	0.000	0.000	0.000	0.000
245	B	401	GLY	0	-0.053	-0.037	29.132	-0.151	-0.151	0.000	0.000	0.000	0.000
246	B	402	SER	0	0.012	-0.003	26.515	-0.286	-0.286	0.000	0.000	0.000	0.000
247	B	403	THR	0	0.007	-0.002	28.669	-0.080	-0.080	0.000	0.000	0.000	0.000
248	B	404	SER	0	0.026	-0.015	26.338	0.386	0.386	0.000	0.000	0.000	0.000
249	B	405	GLY	0	0.022	0.013	28.373	-0.055	-0.055	0.000	0.000	0.000	0.000
250	B	406	ALA	0	0.097	0.035	27.249	-0.231	-0.231	0.000	0.000	0.000	0.000
251	B	407	ARG	1	0.859	0.928	24.593	-11.171	-11.171	0.000	0.000	0.000	0.000
252	B	408	VAL	0	-0.014	0.009	29.128	-0.150	-0.150	0.000	0.000	0.000	0.000
253	B	409	ALA	0	0.012	0.002	31.824	-0.188	-0.188	0.000	0.000	0.000	0.000
254	B	410	GLU	-1	-0.866	-0.934	27.239	10.475	10.475	0.000	0.000	0.000	0.000
255	B	411	VAL	0	0.010	0.012	31.409	-0.079	-0.079	0.000	0.000	0.000	0.000
256	B	412	TYR	0	-0.051	-0.036	33.717	-0.193	-0.193	0.000	0.000	0.000	0.000
257	B	413	ALA	0	0.010	0.007	34.207	-0.236	-0.236	0.000	0.000	0.000	0.000
258	B	414	THR	0	-0.006	-0.016	32.840	-0.088	-0.088	0.000	0.000	0.000	0.000
259	B	415	LEU	0	-0.038	-0.030	35.579	-0.153	-0.153	0.000	0.000	0.000	0.000
260	B	416	SER	0	-0.047	-0.036	38.527	-0.257	-0.257	0.000	0.000	0.000	0.000
261	B	417	TYR	0	-0.092	-0.069	37.373	-0.091	-0.091	0.000	0.000	0.000	0.000
262	B	418	TYR	0	-0.049	-0.035	34.334	-0.182	-0.182	0.000	0.000	0.000	0.000
263	B	419	GLY	0	0.059	0.037	40.021	-0.197	-0.197	0.000	0.000	0.000	0.000
264	B	420	LYS	1	0.968	0.964	42.729	-6.138	-6.138	0.000	0.000	0.000	0.000
265	B	421	ASN	0	-0.069	-0.057	44.983	0.032	0.032	0.000	0.000	0.000	0.000
266	B	422	LYS	1	1.028	1.038	40.580	-7.469	-7.469	0.000	0.000	0.000	0.000
267	B	423	TYR	0	0.019	-0.011	36.609	0.003	0.003	0.000	0.000	0.000	0.000
268	B	424	GLN	0	-0.087	-0.042	42.239	-0.076	-0.076	0.000	0.000	0.000	0.000
269	B	425	GLU	-1	-0.928	-0.971	44.741	6.638	6.638	0.000	0.000	0.000	0.000
270	B	426	ILE	0	0.007	0.012	38.426	0.012	0.012	0.000	0.000	0.000	0.000
271	B	427	ALA	0	0.038	0.029	42.047	0.042	0.042	0.000	0.000	0.000	0.000
272	B	428	LYS	1	0.952	0.962	43.236	-6.254	-6.254	0.000	0.000	0.000	0.000
273	B	429	SER	0	-0.021	-0.014	42.968	-0.159	-0.159	0.000	0.000	0.000	0.000
274	B	430	ILE	0	0.023	0.020	38.505	0.027	0.027	0.000	0.000	0.000	0.000
275	B	431	ILE	0	0.014	0.013	42.251	0.005	0.005	0.000	0.000	0.000	0.000
276	B	432	ARG	1	0.872	0.948	45.344	-6.646	-6.646	0.000	0.000	0.000	0.000
277	B	433	LEU	0	0.049	0.032	40.063	-0.085	-0.085	0.000	0.000	0.000	0.000
278	B	434	ARG	1	0.880	0.969	43.104	-6.777	-6.777	0.000	0.000	0.000	0.000
279	B	435	ASN	0	-0.074	-0.066	44.451	-0.120	-0.120	0.000	0.000	0.000	0.000
280	B	436	ALA	0	-0.029	-0.010	45.822	-0.071	-0.071	0.000	0.000	0.000	0.000
281	B	437	ILE	0	0.048	0.015	40.777	-0.043	-0.043	0.000	0.000	0.000	0.000
282	B	438	GLN	0	0.021	0.012	44.948	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	439	LYS	1	0.938	0.967	47.276	-6.119	-6.119	0.000	0.000	0.000	0.000
284	B	440	GLU	-1	-0.826	-0.885	46.403	6.499	6.499	0.000	0.000	0.000	0.000
285	B	441	LEU	0	-0.021	-0.005	44.386	0.058	0.058	0.000	0.000	0.000	0.000
286	B	442	THR	0	-0.018	-0.036	47.358	-0.015	-0.015	0.000	0.000	0.000	0.000
287	B	443	ALA	0	0.011	0.038	50.284	-0.105	-0.105	0.000	0.000	0.000	0.000
288	B	444	LEU	0	0.042	0.022	45.685	-0.075	-0.075	0.000	0.000	0.000	0.000
289	B	445	VAL	0	-0.086	-0.038	50.405	-0.050	-0.050	0.000	0.000	0.000	0.000
290	B	446	GLU	-1	-1.006	-1.008	52.787	5.740	5.740	0.000	0.000	0.000	0.000
291	B	447	GLU	-1	-0.773	-0.866	51.226	6.190	6.190	0.000	0.000	0.000	0.000
292	B	448	GLY	0	-0.031	0.003	54.894	-0.108	-0.108	0.000	0.000	0.000	0.000
293	B	449	ASN	0	-0.136	-0.105	50.041	0.094	0.094	0.000	0.000	0.000	0.000
294	B	450	GLY	0	-0.030	-0.025	49.135	0.185	0.185	0.000	0.000	0.000	0.000
295	B	451	LEU	0	-0.021	0.018	45.398	-0.037	-0.037	0.000	0.000	0.000	0.000
296	B	452	THR	0	-0.036	-0.043	49.524	-0.142	-0.142	0.000	0.000	0.000	0.000
297	B	453	SER	0	0.002	-0.026	48.992	0.084	0.084	0.000	0.000	0.000	0.000
298	B	454	GLU	-1	-0.889	-0.932	48.504	6.582	6.582	0.000	0.000	0.000	0.000
299	B	455	ASP	-1	-0.823	-0.874	45.671	6.835	6.835	0.000	0.000	0.000	0.000
300	B	456	ILE	0	-0.012	0.008	41.600	0.249	0.249	0.000	0.000	0.000	0.000
301	B	457	TYR	0	-0.054	-0.013	44.059	-0.134	-0.134	0.000	0.000	0.000	0.000
302	B	458	VAL	0	0.011	0.000	43.024	0.183	0.183	0.000	0.000	0.000	0.000
303	B	459	TYR	0	-0.073	-0.052	43.218	-0.126	-0.126	0.000	0.000	0.000	0.000
304	B	460	GLY	0	0.042	0.021	45.052	0.061	0.061	0.000	0.000	0.000	0.000
305	B	461	ASN	0	-0.037	-0.027	47.799	-0.062	-0.062	0.000	0.000	0.000	0.000
306	B	462	PRO	0	0.047	0.035	43.806	-0.086	-0.086	0.000	0.000	0.000	0.000
307	B	463	GLN	0	-0.021	-0.025	45.329	-0.148	-0.148	0.000	0.000	0.000	0.000
308	B	464	TRP	0	-0.041	-0.036	42.155	-0.010	-0.010	0.000	0.000	0.000	0.000
309	B	465	SER	0	0.022	-0.002	37.804	-0.091	-0.091	0.000	0.000	0.000	0.000
310	B	466	ILE	0	-0.045	0.003	35.783	0.162	0.162	0.000	0.000	0.000	0.000
311	B	467	LEU	0	0.000	0.009	38.976	-0.237	-0.237	0.000	0.000	0.000	0.000
312	B	468	GLY	0	0.028	0.008	38.706	0.220	0.220	0.000	0.000	0.000	0.000
313	B	469	PHE	0	-0.008	-0.008	38.603	-0.277	-0.277	0.000	0.000	0.000	0.000
314	B	470	ARG	1	0.876	0.934	39.250	-7.217	-7.217	0.000	0.000	0.000	0.000
315	B	471	SER	0	-0.004	-0.036	41.097	-0.113	-0.113	0.000	0.000	0.000	0.000
316	B	472	ASN	0	-0.023	-0.017	42.441	0.248	0.248	0.000	0.000	0.000	0.000
317	B	473	THR	0	0.017	0.031	44.799	-0.079	-0.079	0.000	0.000	0.000	0.000
318	B	474	CYS	0	-0.043	-0.001	39.770	0.049	0.049	0.000	0.000	0.000	0.000
319	B	475	ASN	0	-0.047	-0.043	39.002	0.050	0.050	0.000	0.000	0.000	0.000
320	B	476	ALA	0	0.019	0.011	35.221	0.042	0.042	0.000	0.000	0.000	0.000
321	B	477	HIS	0	-0.018	-0.005	34.559	0.269	0.269	0.000	0.000	0.000	0.000
322	B	478	PHE	0	-0.009	0.000	30.011	-0.122	-0.122	0.000	0.000	0.000	0.000
323	B	479	ILE	0	-0.006	0.001	33.764	-0.213	-0.213	0.000	0.000	0.000	0.000
324	B	480	ALA	0	-0.045	-0.031	32.327	-0.021	-0.021	0.000	0.000	0.000	0.000
325	B	481	ASP	-1	-0.898	-0.956	27.964	10.834	10.834	0.000	0.000	0.000	0.000
326	B	482	GLU	-1	-0.803	-0.896	29.588	9.403	9.403	0.000	0.000	0.000	0.000
327	B	483	LEU	0	-0.022	0.006	32.320	-0.118	-0.118	0.000	0.000	0.000	0.000
328	B	484	GLU	-1	-1.026	-1.013	27.969	11.363	11.363	0.000	0.000	0.000	0.000
329	B	485	LYS	1	0.712	0.849	30.509	-8.987	-8.987	0.000	0.000	0.000	0.000
330	B	493	LEU	0	-0.035	-0.008	31.859	0.110	0.110	0.000	0.000	0.000	0.000
331	B	494	GLN	0	-0.094	-0.064	30.926	-0.106	-0.106	0.000	0.000	0.000	0.000
332	B	495	ASN	0	0.062	0.020	34.388	0.105	0.105	0.000	0.000	0.000	0.000
333	B	496	PRO	0	-0.115	-0.012	36.659	-0.110	-0.110	0.000	0.000	0.000	0.000
334	B	497	ASP	-1	-0.780	-0.896	35.680	8.893	8.893	0.000	0.000	0.000	0.000
335	B	498	GLY	0	0.011	-0.027	35.518	-0.307	-0.307	0.000	0.000	0.000	0.000
336	B	499	PHE	0	0.038	0.029	33.841	0.340	0.340	0.000	0.000	0.000	0.000
337	B	500	HIS	0	0.016	0.006	33.144	-0.310	-0.310	0.000	0.000	0.000	0.000
338	B	501	LEU	0	0.014	0.035	34.276	0.308	0.308	0.000	0.000	0.000	0.000
339	B	502	CYS	0	-0.022	-0.021	33.144	-0.213	-0.213	0.000	0.000	0.000	0.000
340	B	503	LEU	0	0.024	0.029	34.618	0.176	0.176	0.000	0.000	0.000	0.000
341	B	504	THR	0	-0.010	-0.035	32.650	0.115	0.115	0.000	0.000	0.000	0.000
342	B	505	HIS	0	0.054	0.026	35.452	-0.095	-0.095	0.000	0.000	0.000	0.000
343	B	506	VAL	0	0.063	0.046	31.812	-0.191	-0.191	0.000	0.000	0.000	0.000
344	B	507	HIS	0	0.044	0.024	33.191	-0.152	-0.152	0.000	0.000	0.000	0.000
345	B	508	THR	0	-0.130	-0.082	36.898	-0.243	-0.243	0.000	0.000	0.000	0.000
346	B	509	LEU	0	-0.040	-0.012	35.789	-0.174	-0.174	0.000	0.000	0.000	0.000
347	B	510	VAL	0	-0.009	0.001	35.156	-0.055	-0.055	0.000	0.000	0.000	0.000
348	B	511	GLY	0	-0.009	0.001	38.093	-0.153	-0.153	0.000	0.000	0.000	0.000
349	B	512	SER	0	-0.058	-0.039	41.135	0.062	0.062	0.000	0.000	0.000	0.000
350	B	513	PHE	0	0.087	0.047	35.627	0.088	0.088	0.000	0.000	0.000	0.000
351	B	514	GLU	-1	-0.834	-0.946	40.650	7.252	7.252	0.000	0.000	0.000	0.000
352	B	515	THR	0	-0.033	-0.034	43.230	0.076	0.076	0.000	0.000	0.000	0.000
353	B	516	GLN	0	-0.037	-0.021	38.883	0.132	0.132	0.000	0.000	0.000	0.000
354	B	517	PHE	0	0.109	0.057	36.501	0.007	0.007	0.000	0.000	0.000	0.000
355	B	518	ILE	0	0.063	0.019	39.404	0.032	0.032	0.000	0.000	0.000	0.000
356	B	519	LYS	1	0.761	0.871	42.511	-7.349	-7.349	0.000	0.000	0.000	0.000
357	B	520	ASP	-1	-0.885	-0.943	37.757	8.213	8.213	0.000	0.000	0.000	0.000
358	B	521	LEU	0	-0.046	0.004	38.207	0.173	0.173	0.000	0.000	0.000	0.000
359	B	522	ARG	1	0.852	0.896	39.939	-6.861	-6.861	0.000	0.000	0.000	0.000
360	B	523	GLU	-1	-0.912	-0.944	37.368	8.644	8.644	0.000	0.000	0.000	0.000
361	B	524	ALA	0	0.093	0.049	36.780	0.121	0.121	0.000	0.000	0.000	0.000
362	B	525	VAL	0	-0.090	-0.041	38.375	0.049	0.049	0.000	0.000	0.000	0.000
363	B	526	ILE	0	-0.090	-0.019	40.130	-0.149	-0.149	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:107:GLU)