FMO DATABASE

FMODB ID: K9V73

Calculation Name: 3W9G-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W9G

Chain ID: B

ChEMBL ID:

UniProt ID: A0A1D5

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3309293.550229
FMO2-HF: Nuclear repulsion	3208114.537791
FMO2-HF: Total energy	-101179.012438
FMO2-MP2: Total energy	-101474.726035

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:132:MET)

Summations of interaction energy for fragment #1(B:132: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.
-0.918	1.438	0.004	-1.108	-1.253	0.004

Interaction energy analysis for fragmet #1(B:132:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.014

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	134	VAL	0	-0.002	-0.004	3.785	-1.211	0.721	-0.001	-1.015	-0.916	0.004
4	B	135	PHE	0	-0.003	-0.002	6.401	0.431	0.431	0.000	0.000	0.000	0.000
5	B	136	ASN	0	0.052	0.016	9.614	0.051	0.051	0.000	0.000	0.000	0.000
6	B	137	ARG	1	0.937	0.964	13.104	0.222	0.222	0.000	0.000	0.000	0.000
7	B	138	PRO	0	-0.030	-0.016	16.176	0.037	0.037	0.000	0.000	0.000	0.000
8	B	139	ILE	0	0.054	0.037	10.753	0.058	0.058	0.000	0.000	0.000	0.000
9	B	140	LEU	0	0.005	0.005	13.841	0.065	0.065	0.000	0.000	0.000	0.000
10	B	141	PHE	0	-0.035	-0.039	15.132	0.053	0.053	0.000	0.000	0.000	0.000
11	B	142	ASP	-1	-0.785	-0.833	16.896	-0.188	-0.188	0.000	0.000	0.000	0.000
12	B	143	ILE	0	-0.017	0.002	12.246	0.035	0.035	0.000	0.000	0.000	0.000
13	B	144	VAL	0	-0.024	-0.012	16.656	0.037	0.037	0.000	0.000	0.000	0.000
14	B	145	SER	0	-0.104	-0.062	19.078	0.016	0.016	0.000	0.000	0.000	0.000
15	B	146	ARG	1	0.841	0.876	16.026	0.148	0.148	0.000	0.000	0.000	0.000
16	B	147	GLY	0	-0.005	0.009	20.906	0.009	0.009	0.000	0.000	0.000	0.000
17	B	148	SER	0	-0.062	-0.037	16.472	0.013	0.013	0.000	0.000	0.000	0.000
18	B	149	PRO	0	0.014	-0.008	16.333	0.005	0.005	0.000	0.000	0.000	0.000
19	B	150	ASP	-1	-0.798	-0.897	14.001	0.212	0.212	0.000	0.000	0.000	0.000
20	B	151	GLY	0	-0.008	-0.002	11.917	0.059	0.059	0.000	0.000	0.000	0.000
21	B	152	LEU	0	-0.029	-0.034	10.613	-0.041	-0.041	0.000	0.000	0.000	0.000
22	B	153	GLU	-1	-0.833	-0.889	7.809	0.962	0.962	0.000	0.000	0.000	0.000
23	B	154	GLY	0	0.050	0.019	5.587	-0.059	-0.059	0.000	0.000	0.000	0.000
24	B	155	LEU	0	-0.032	-0.004	6.330	0.307	0.307	0.000	0.000	0.000	0.000
25	B	156	LEU	0	0.013	0.004	8.694	-0.027	-0.027	0.000	0.000	0.000	0.000
26	B	157	SER	0	0.068	0.031	4.343	-0.786	-0.518	0.006	-0.073	-0.202	0.000
27	B	158	PHE	0	0.022	0.028	4.558	-0.079	0.077	-0.001	-0.020	-0.135	0.000
28	B	159	LEU	0	-0.006	-0.004	5.915	-0.352	-0.352	0.000	0.000	0.000	0.000
29	B	160	LEU	0	0.029	0.015	9.294	-0.156	-0.156	0.000	0.000	0.000	0.000
30	B	161	THR	0	-0.053	-0.032	5.526	0.071	0.071	0.000	0.000	0.000	0.000
31	B	162	HIS	0	-0.074	-0.041	5.009	-0.474	-0.474	0.000	0.000	0.000	0.000
32	B	163	LYS	1	0.924	0.969	9.880	-0.266	-0.266	0.000	0.000	0.000	0.000
33	B	164	LYS	1	0.809	0.893	11.288	0.234	0.234	0.000	0.000	0.000	0.000
34	B	165	ARG	1	0.815	0.881	13.737	-0.027	-0.027	0.000	0.000	0.000	0.000
35	B	166	LEU	0	0.038	0.016	14.368	-0.060	-0.060	0.000	0.000	0.000	0.000
36	B	167	THR	0	-0.008	-0.001	17.096	-0.020	-0.020	0.000	0.000	0.000	0.000
37	B	168	ASP	-1	-0.796	-0.869	16.553	0.029	0.029	0.000	0.000	0.000	0.000
38	B	169	GLU	-1	-0.898	-0.956	19.201	-0.110	-0.110	0.000	0.000	0.000	0.000
39	B	170	GLU	-1	-0.851	-0.908	13.605	-0.320	-0.320	0.000	0.000	0.000	0.000
40	B	171	PHE	0	-0.008	-0.015	11.453	-0.038	-0.038	0.000	0.000	0.000	0.000
41	B	172	ARG	1	0.861	0.940	17.611	0.032	0.032	0.000	0.000	0.000	0.000
42	B	173	GLU	-1	-0.777	-0.856	21.471	-0.091	-0.091	0.000	0.000	0.000	0.000
43	B	174	PRO	0	0.037	0.016	23.255	0.014	0.014	0.000	0.000	0.000	0.000
44	B	175	SER	0	0.022	0.023	25.945	0.008	0.008	0.000	0.000	0.000	0.000
45	B	176	THR	0	-0.027	-0.035	27.932	0.010	0.010	0.000	0.000	0.000	0.000
46	B	177	GLY	0	0.085	0.044	26.326	0.009	0.009	0.000	0.000	0.000	0.000
47	B	178	LYS	1	0.865	0.944	25.407	0.049	0.049	0.000	0.000	0.000	0.000
48	B	179	THR	0	0.052	0.033	20.863	-0.018	-0.018	0.000	0.000	0.000	0.000
49	B	180	CYS	0	0.051	0.019	17.271	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	181	LEU	0	0.049	0.045	20.551	0.000	0.000	0.000	0.000	0.000	0.000
51	B	182	PRO	0	0.003	-0.016	22.883	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	183	LYS	1	0.883	0.957	22.256	0.072	0.072	0.000	0.000	0.000	0.000
53	B	184	ALA	0	0.058	0.030	21.925	-0.007	-0.007	0.000	0.000	0.000	0.000
54	B	185	LEU	0	-0.029	-0.014	23.796	0.000	0.000	0.000	0.000	0.000	0.000
55	B	186	LEU	0	-0.015	-0.005	27.197	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	187	ASN	0	-0.066	-0.026	24.807	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	188	LEU	0	-0.024	0.006	25.817	0.008	0.008	0.000	0.000	0.000	0.000
58	B	189	SER	0	0.028	0.013	27.182	-0.009	-0.009	0.000	0.000	0.000	0.000
59	B	190	ALA	0	0.019	0.003	28.947	0.009	0.009	0.000	0.000	0.000	0.000
60	B	191	GLY	0	0.021	0.021	31.284	0.004	0.004	0.000	0.000	0.000	0.000
61	B	192	ARG	1	0.844	0.909	26.673	-0.066	-0.066	0.000	0.000	0.000	0.000
62	B	193	ASN	0	0.052	0.025	21.928	0.006	0.006	0.000	0.000	0.000	0.000
63	B	194	ASP	-1	-0.858	-0.929	21.862	0.116	0.116	0.000	0.000	0.000	0.000
64	B	195	THR	0	-0.021	-0.025	17.568	0.028	0.028	0.000	0.000	0.000	0.000
65	B	196	ILE	0	-0.022	-0.004	19.053	0.029	0.029	0.000	0.000	0.000	0.000
66	B	197	PRO	0	0.015	-0.009	21.223	0.010	0.010	0.000	0.000	0.000	0.000
67	B	198	ILE	0	0.051	0.038	14.784	0.017	0.017	0.000	0.000	0.000	0.000
68	B	199	LEU	0	-0.010	-0.017	15.880	0.037	0.037	0.000	0.000	0.000	0.000
69	B	200	LEU	0	-0.011	-0.011	17.856	0.007	0.007	0.000	0.000	0.000	0.000
70	B	201	ASP	-1	-0.851	-0.899	16.966	0.419	0.419	0.000	0.000	0.000	0.000
71	B	202	ILE	0	0.035	0.007	12.404	0.035	0.035	0.000	0.000	0.000	0.000
72	B	203	ALA	0	0.014	0.021	15.676	0.012	0.012	0.000	0.000	0.000	0.000
73	B	204	GLU	-1	-0.876	-0.950	18.220	0.242	0.242	0.000	0.000	0.000	0.000
74	B	205	LYS	1	0.842	0.905	14.876	-0.431	-0.431	0.000	0.000	0.000	0.000
75	B	206	THR	0	-0.026	-0.030	13.636	0.037	0.037	0.000	0.000	0.000	0.000
76	B	207	GLY	0	-0.016	0.003	16.371	-0.040	-0.040	0.000	0.000	0.000	0.000
77	B	208	ASN	0	-0.007	-0.030	18.857	-0.033	-0.033	0.000	0.000	0.000	0.000
78	B	209	MET	0	0.010	0.021	20.821	-0.019	-0.019	0.000	0.000	0.000	0.000
79	B	210	ARG	1	0.893	0.929	22.574	-0.121	-0.121	0.000	0.000	0.000	0.000
80	B	211	GLU	-1	-0.787	-0.877	23.396	0.096	0.096	0.000	0.000	0.000	0.000
81	B	212	PHE	0	-0.036	-0.034	19.840	-0.018	-0.018	0.000	0.000	0.000	0.000
82	B	213	ILE	0	-0.026	-0.006	23.019	-0.015	-0.015	0.000	0.000	0.000	0.000
83	B	214	ASN	0	-0.051	-0.032	25.878	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	215	SER	0	-0.002	0.012	24.012	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	216	PRO	0	-0.022	0.004	26.686	-0.006	-0.006	0.000	0.000	0.000	0.000
86	B	217	PHE	0	-0.053	-0.040	28.283	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	218	ARG	1	0.873	0.929	30.166	0.045	0.045	0.000	0.000	0.000	0.000
88	B	219	ASP	-1	-0.752	-0.866	32.220	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	220	VAL	0	-0.009	-0.005	34.841	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	221	TYR	0	-0.010	0.006	38.310	0.000	0.000	0.000	0.000	0.000	0.000
91	B	222	TYR	0	-0.051	-0.046	36.958	0.003	0.003	0.000	0.000	0.000	0.000
92	B	223	ARG	1	0.880	0.927	35.047	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	224	GLY	0	0.005	0.012	33.538	0.003	0.003	0.000	0.000	0.000	0.000
94	B	225	GLN	0	-0.052	-0.030	32.507	0.003	0.003	0.000	0.000	0.000	0.000
95	B	226	THR	0	0.040	-0.007	29.899	0.002	0.002	0.000	0.000	0.000	0.000
96	B	227	ALA	0	0.041	0.007	26.872	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	228	LEU	0	0.043	0.025	28.924	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	229	HIS	0	0.015	0.022	32.083	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	230	ILE	0	0.019	0.022	29.038	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	231	ALA	0	-0.001	0.001	30.766	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	232	ILE	0	-0.016	-0.004	32.513	0.000	0.000	0.000	0.000	0.000	0.000
102	B	233	GLU	-1	-0.908	-0.954	35.347	0.007	0.007	0.000	0.000	0.000	0.000
103	B	234	ARG	1	0.859	0.932	30.807	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	235	ARG	1	0.865	0.947	35.390	-0.019	-0.019	0.000	0.000	0.000	0.000
105	B	236	CYS	0	-0.054	-0.015	32.091	0.003	0.003	0.000	0.000	0.000	0.000
106	B	237	LYS	1	0.810	0.875	33.188	-0.055	-0.055	0.000	0.000	0.000	0.000
107	B	238	HIS	0	0.075	0.043	27.835	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	239	TYR	0	0.046	0.007	25.523	0.004	0.004	0.000	0.000	0.000	0.000
109	B	240	VAL	0	-0.021	-0.002	30.214	0.003	0.003	0.000	0.000	0.000	0.000
110	B	241	GLU	-1	-0.778	-0.875	32.706	0.072	0.072	0.000	0.000	0.000	0.000
111	B	242	LEU	0	0.043	0.029	24.992	0.004	0.004	0.000	0.000	0.000	0.000
112	B	243	LEU	0	-0.022	-0.018	26.292	0.009	0.009	0.000	0.000	0.000	0.000
113	B	244	VAL	0	-0.015	-0.011	29.123	0.002	0.002	0.000	0.000	0.000	0.000
114	B	245	GLU	-1	-0.845	-0.911	30.449	0.104	0.104	0.000	0.000	0.000	0.000
115	B	246	LYS	1	0.832	0.916	22.363	-0.215	-0.215	0.000	0.000	0.000	0.000
116	B	247	GLY	0	0.025	-0.002	27.130	0.007	0.007	0.000	0.000	0.000	0.000
117	B	248	ALA	0	-0.088	-0.046	29.711	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	249	ASP	-1	-0.863	-0.943	31.125	0.047	0.047	0.000	0.000	0.000	0.000
119	B	250	VAL	0	-0.014	-0.014	34.095	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	251	HIS	0	-0.034	-0.023	36.886	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	252	ALA	0	0.040	0.025	34.289	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	253	GLN	0	-0.038	-0.025	36.293	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	254	ALA	0	-0.010	0.005	36.754	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	255	ARG	1	0.870	0.932	37.912	-0.015	-0.015	0.000	0.000	0.000	0.000
125	B	256	GLY	0	0.071	0.036	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	257	ARG	1	0.793	0.889	36.804	0.026	0.026	0.000	0.000	0.000	0.000
127	B	258	PHE	0	-0.017	0.003	41.929	0.001	0.001	0.000	0.000	0.000	0.000
128	B	259	PHE	0	-0.071	-0.051	40.643	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	260	GLN	0	0.003	0.018	46.234	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	261	PRO	0	-0.013	-0.020	49.426	0.001	0.001	0.000	0.000	0.000	0.000
131	B	262	LYS	1	0.921	0.955	51.351	0.008	0.008	0.000	0.000	0.000	0.000
132	B	263	ASP	-1	-0.769	-0.873	48.058	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	264	GLU	-1	-0.745	-0.869	46.999	-0.015	-0.015	0.000	0.000	0.000	0.000
134	B	265	GLY	0	-0.012	0.008	48.283	0.000	0.000	0.000	0.000	0.000	0.000
135	B	266	GLY	0	-0.006	0.003	46.654	0.000	0.000	0.000	0.000	0.000	0.000
136	B	267	TYR	0	-0.092	-0.067	42.874	0.000	0.000	0.000	0.000	0.000	0.000
137	B	268	PHE	0	0.044	0.024	42.513	0.002	0.002	0.000	0.000	0.000	0.000
138	B	269	TYR	0	-0.044	-0.051	43.723	0.002	0.002	0.000	0.000	0.000	0.000
139	B	270	PHE	0	0.011	0.015	38.928	0.001	0.001	0.000	0.000	0.000	0.000
140	B	271	GLY	0	0.056	0.018	44.839	0.002	0.002	0.000	0.000	0.000	0.000
141	B	272	GLU	-1	-0.749	-0.835	41.053	0.013	0.013	0.000	0.000	0.000	0.000
142	B	273	LEU	0	-0.007	-0.010	39.688	0.002	0.002	0.000	0.000	0.000	0.000
143	B	274	PRO	0	-0.019	-0.003	36.586	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	275	LEU	0	0.057	0.027	38.915	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	276	SER	0	0.013	0.006	42.215	0.000	0.000	0.000	0.000	0.000	0.000
146	B	277	LEU	0	0.038	0.038	37.859	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	278	ALA	0	0.012	0.026	40.828	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	279	ALA	0	0.011	-0.001	42.379	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	280	CYS	0	-0.018	-0.013	45.068	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	281	THR	0	-0.031	-0.021	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	282	ASN	0	0.052	0.020	44.481	0.001	0.001	0.000	0.000	0.000	0.000
152	B	283	GLN	0	-0.023	-0.036	39.459	0.002	0.002	0.000	0.000	0.000	0.000
153	B	284	PRO	0	0.044	0.026	43.741	0.002	0.002	0.000	0.000	0.000	0.000
154	B	285	HIS	0	0.044	0.008	42.383	0.002	0.002	0.000	0.000	0.000	0.000
155	B	286	ILE	0	-0.002	0.008	37.757	0.004	0.004	0.000	0.000	0.000	0.000
156	B	287	VAL	0	0.026	0.012	40.948	0.002	0.002	0.000	0.000	0.000	0.000
157	B	288	HIS	0	0.014	0.024	43.769	0.002	0.002	0.000	0.000	0.000	0.000
158	B	289	TYR	0	0.004	0.007	34.845	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	290	LEU	0	0.005	-0.007	37.172	0.003	0.003	0.000	0.000	0.000	0.000
160	B	291	THR	0	-0.011	-0.024	40.282	0.001	0.001	0.000	0.000	0.000	0.000
161	B	292	GLU	-1	-0.776	-0.855	42.894	0.040	0.040	0.000	0.000	0.000	0.000
162	B	293	ASN	0	-0.041	-0.019	37.775	0.006	0.006	0.000	0.000	0.000	0.000
163	B	294	GLY	0	0.027	0.010	38.820	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	295	HIS	0	-0.042	-0.016	34.297	0.003	0.003	0.000	0.000	0.000	0.000
165	B	296	LYS	1	0.842	0.908	32.569	-0.080	-0.080	0.000	0.000	0.000	0.000
166	B	297	GLN	0	-0.009	0.029	37.436	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	298	ALA	0	-0.032	-0.031	40.457	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	299	ASP	-1	-0.785	-0.872	41.823	0.032	0.032	0.000	0.000	0.000	0.000
169	B	300	LEU	0	0.002	-0.016	45.262	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	301	ARG	1	0.849	0.899	47.924	-0.034	-0.034	0.000	0.000	0.000	0.000
171	B	302	ARG	1	0.901	0.976	39.987	-0.035	-0.035	0.000	0.000	0.000	0.000
172	B	303	GLN	0	-0.033	-0.029	46.568	0.000	0.000	0.000	0.000	0.000	0.000
173	B	304	ASP	-1	-0.747	-0.848	44.567	0.012	0.012	0.000	0.000	0.000	0.000
174	B	305	SER	0	-0.116	-0.101	43.848	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	306	ARG	1	0.841	0.921	45.805	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	307	GLY	0	0.075	0.041	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	308	ASN	0	-0.037	-0.027	49.196	0.001	0.001	0.000	0.000	0.000	0.000
178	B	309	THR	0	0.074	0.013	48.342	0.001	0.001	0.000	0.000	0.000	0.000
179	B	310	VAL	0	0.020	0.001	46.981	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	311	LEU	0	0.027	0.017	48.663	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	312	HIS	0	0.013	0.021	51.590	0.000	0.000	0.000	0.000	0.000	0.000
182	B	313	ALA	0	-0.020	-0.007	47.659	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	314	LEU	0	-0.011	-0.009	49.762	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	315	VAL	0	0.003	0.013	51.560	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	316	ALA	0	-0.031	-0.010	50.508	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	317	ILE	0	-0.027	-0.011	47.921	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	318	ALA	0	0.001	0.023	51.321	0.000	0.000	0.000	0.000	0.000	0.000
188	B	319	ASP	-1	-0.755	-0.850	54.095	0.002	0.002	0.000	0.000	0.000	0.000
189	B	320	ASN	0	-0.025	-0.026	56.434	0.000	0.000	0.000	0.000	0.000	0.000
190	B	321	THR	0	-0.012	-0.018	56.311	0.000	0.000	0.000	0.000	0.000	0.000
191	B	322	ARG	1	0.887	0.924	58.546	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	323	GLU	-1	-0.744	-0.853	54.673	0.009	0.009	0.000	0.000	0.000	0.000
193	B	324	ASN	0	-0.022	-0.008	53.128	0.002	0.002	0.000	0.000	0.000	0.000
194	B	325	THR	0	0.036	0.006	54.711	0.001	0.001	0.000	0.000	0.000	0.000
195	B	326	LYS	1	0.846	0.931	56.295	-0.009	-0.009	0.000	0.000	0.000	0.000
196	B	327	PHE	0	-0.029	-0.018	49.356	0.002	0.002	0.000	0.000	0.000	0.000
197	B	328	VAL	0	0.061	0.035	52.163	0.002	0.002	0.000	0.000	0.000	0.000
198	B	329	THR	0	-0.012	-0.026	53.742	0.001	0.001	0.000	0.000	0.000	0.000
199	B	330	LYS	1	0.857	0.934	50.783	-0.018	-0.018	0.000	0.000	0.000	0.000
200	B	331	MET	0	-0.079	-0.027	47.422	0.002	0.002	0.000	0.000	0.000	0.000
201	B	332	TYR	0	-0.008	-0.045	52.156	0.001	0.001	0.000	0.000	0.000	0.000
202	B	333	ASP	-1	-0.765	-0.876	54.407	0.018	0.018	0.000	0.000	0.000	0.000
203	B	334	LEU	0	-0.071	-0.018	49.135	0.001	0.001	0.000	0.000	0.000	0.000
204	B	335	LEU	0	-0.013	-0.025	48.020	0.002	0.002	0.000	0.000	0.000	0.000
205	B	336	LEU	0	-0.011	0.008	51.776	0.001	0.001	0.000	0.000	0.000	0.000
206	B	337	ILE	0	-0.003	0.005	54.945	0.001	0.001	0.000	0.000	0.000	0.000
207	B	338	LYS	1	0.764	0.868	46.403	-0.037	-0.037	0.000	0.000	0.000	0.000
208	B	339	CYS	0	0.005	-0.002	52.307	0.001	0.001	0.000	0.000	0.000	0.000
209	B	340	ALA	0	0.000	0.009	53.311	0.001	0.001	0.000	0.000	0.000	0.000
210	B	341	LYS	1	0.815	0.900	49.515	-0.038	-0.038	0.000	0.000	0.000	0.000
211	B	342	LEU	0	-0.053	-0.026	47.781	0.001	0.001	0.000	0.000	0.000	0.000
212	B	343	PHE	0	-0.053	-0.038	47.454	0.001	0.001	0.000	0.000	0.000	0.000
213	B	344	PRO	0	0.058	0.036	53.636	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	345	ASP	-1	-0.915	-0.944	56.752	0.026	0.026	0.000	0.000	0.000	0.000
215	B	346	THR	0	-0.078	-0.059	53.950	0.000	0.000	0.000	0.000	0.000	0.000
216	B	347	ASN	0	0.071	0.039	56.694	0.001	0.001	0.000	0.000	0.000	0.000
217	B	348	LEU	0	0.032	-0.006	51.599	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	349	GLU	-1	-0.774	-0.855	55.547	0.015	0.015	0.000	0.000	0.000	0.000
219	B	350	ALA	0	-0.033	-0.019	58.112	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	351	LEU	0	-0.011	0.007	52.836	0.000	0.000	0.000	0.000	0.000	0.000
221	B	352	LEU	0	-0.021	-0.020	56.255	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	353	ASN	0	-0.015	-0.005	53.160	0.000	0.000	0.000	0.000	0.000	0.000
223	B	354	ASN	0	0.007	-0.017	50.031	0.001	0.001	0.000	0.000	0.000	0.000
224	B	355	ASP	-1	-0.880	-0.907	54.343	0.003	0.003	0.000	0.000	0.000	0.000
225	B	356	GLY	0	0.018	0.016	57.242	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	357	LEU	0	-0.040	-0.014	57.948	0.000	0.000	0.000	0.000	0.000	0.000
227	B	358	SER	0	0.102	0.070	57.302	0.001	0.001	0.000	0.000	0.000	0.000
228	B	359	PRO	0	-0.002	-0.010	55.190	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	360	LEU	0	0.058	0.031	57.439	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	361	MET	0	0.042	0.010	61.166	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	362	MET	0	-0.004	0.014	52.814	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	363	ALA	0	0.002	0.002	59.012	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	364	ALA	0	-0.019	0.001	60.000	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	365	LYS	1	0.817	0.892	59.723	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	366	THR	0	-0.060	-0.045	56.941	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	367	GLY	0	0.056	0.038	59.850	0.000	0.000	0.000	0.000	0.000	0.000
237	B	368	LYS	1	0.759	0.887	54.746	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	369	ILE	0	0.039	0.001	60.417	0.001	0.001	0.000	0.000	0.000	0.000
239	B	370	GLY	0	-0.003	0.005	61.041	0.001	0.001	0.000	0.000	0.000	0.000
240	B	371	ILE	0	-0.002	-0.012	57.147	0.001	0.001	0.000	0.000	0.000	0.000
241	B	372	PHE	0	0.025	0.009	60.134	0.001	0.001	0.000	0.000	0.000	0.000
242	B	373	GLN	0	0.013	-0.008	62.889	0.001	0.001	0.000	0.000	0.000	0.000
243	B	374	HIS	0	-0.049	-0.030	60.253	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	375	ILE	0	0.033	0.018	59.133	0.000	0.000	0.000	0.000	0.000	0.000
245	B	376	ILE	0	0.011	0.016	63.113	0.000	0.000	0.000	0.000	0.000	0.000
246	B	377	ARG	1	0.878	0.937	63.612	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	378	ARG	1	0.831	0.901	59.980	-0.017	-0.017	0.000	0.000	0.000	0.000
248	B	379	GLU	-1	-0.910	-0.953	65.136	0.014	0.014	0.000	0.000	0.000	0.000
249	B	380	ILE	0	-0.045	-0.025	67.257	0.000	0.000	0.000	0.000	0.000	0.000
250	B	381	ALA	0	-0.024	-0.013	67.507	0.000	0.000	0.000	0.000	0.000	0.000
251	B	382	ASP	-1	-0.843	-0.909	66.684	0.016	0.016	0.000	0.000	0.000	0.000
252	B	383	ALA	0	0.016	0.000	68.767	0.000	0.000	0.000	0.000	0.000	0.000
253	B	384	ALA	0	-0.033	-0.008	72.004	0.000	0.000	0.000	0.000	0.000	0.000
254	B	385	ALA	0	-0.024	-0.006	70.085	0.000	0.000	0.000	0.000	0.000	0.000
255	B	386	HIS	0	-0.080	-0.031	68.065	0.000	0.000	0.000	0.000	0.000	0.000
256	B	387	HIS	1	0.818	0.902	73.263	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:132:MET)