FMO DATABASE

FMODB ID: R9LN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3299772.44151
FMO2-HF: Nuclear repulsion	3198594.571422
FMO2-HF: Total energy	-101177.870088
FMO2-MP2: Total energy	-101473.624773

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.
-1.548	0.891	-0.003	-1.05	-1.387	0.008

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 : 0.039 / q_NPA : 0.019

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	0.006	0.008	3.621	-1.577	0.523	-0.013	-0.966	-1.122	0.007
4	B	135	PHE	0	-0.023	0.000	6.250	0.459	0.459	0.000	0.000	0.000	0.000
5	B	136	ASN	0	0.053	0.015	9.691	0.032	0.032	0.000	0.000	0.000	0.000
6	B	137	ARG	1	0.974	0.988	12.877	0.210	0.210	0.000	0.000	0.000	0.000
7	B	138	PRO	0	-0.008	-0.006	15.824	0.046	0.046	0.000	0.000	0.000	0.000
8	B	139	ILE	0	0.060	0.039	10.704	0.051	0.051	0.000	0.000	0.000	0.000
9	B	140	LEU	0	0.012	0.005	13.569	0.072	0.072	0.000	0.000	0.000	0.000
10	B	141	PHE	0	-0.026	-0.045	14.872	0.053	0.053	0.000	0.000	0.000	0.000
11	B	142	ASP	-1	-0.833	-0.887	16.590	-0.087	-0.087	0.000	0.000	0.000	0.000
12	B	143	ILE	0	-0.011	-0.003	11.961	0.026	0.026	0.000	0.000	0.000	0.000
13	B	144	VAL	0	-0.018	-0.010	16.524	0.027	0.027	0.000	0.000	0.000	0.000
14	B	145	SER	0	-0.114	-0.055	18.960	0.006	0.006	0.000	0.000	0.000	0.000
15	B	146	ARG	1	0.890	0.937	15.724	0.041	0.041	0.000	0.000	0.000	0.000
16	B	147	GLY	0	-0.013	0.009	20.365	0.007	0.007	0.000	0.000	0.000	0.000
17	B	148	SER	0	-0.060	-0.027	16.370	0.017	0.017	0.000	0.000	0.000	0.000
18	B	149	PRO	0	0.054	0.013	15.916	0.017	0.017	0.000	0.000	0.000	0.000
19	B	150	ASP	-1	-0.822	-0.919	13.826	0.353	0.353	0.000	0.000	0.000	0.000
20	B	151	GLY	0	-0.048	-0.018	11.791	0.085	0.085	0.000	0.000	0.000	0.000
21	B	152	LEU	0	-0.042	-0.036	10.681	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	153	GLU	-1	-0.895	-0.926	7.532	1.286	1.286	0.000	0.000	0.000	0.000
23	B	154	GLY	0	0.014	-0.014	5.377	0.036	0.036	0.000	0.000	0.000	0.000
24	B	155	LEU	0	-0.021	0.001	6.116	0.139	0.139	0.000	0.000	0.000	0.000
25	B	156	LEU	0	0.036	0.017	8.641	-0.067	-0.067	0.000	0.000	0.000	0.000
26	B	157	SER	0	0.018	0.004	4.070	-1.142	-0.869	0.011	-0.081	-0.203	0.001
27	B	158	PHE	0	0.063	0.030	5.156	-0.115	-0.115	0.000	0.000	0.000	0.000
28	B	159	LEU	0	-0.011	-0.013	6.237	-0.360	-0.360	0.000	0.000	0.000	0.000
29	B	160	LEU	0	0.022	0.008	9.512	-0.156	-0.156	0.000	0.000	0.000	0.000
30	B	161	THR	0	-0.043	-0.011	6.057	-0.113	-0.113	0.000	0.000	0.000	0.000
31	B	162	HIS	0	-0.069	-0.042	4.737	-0.614	-0.548	-0.001	-0.003	-0.062	0.000
32	B	163	LYS	1	0.908	0.968	9.844	-0.203	-0.203	0.000	0.000	0.000	0.000
33	B	164	LYS	1	0.812	0.897	11.439	0.244	0.244	0.000	0.000	0.000	0.000
34	B	165	ARG	1	0.890	0.916	13.853	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	166	LEU	0	0.046	0.019	14.323	-0.056	-0.056	0.000	0.000	0.000	0.000
36	B	167	THR	0	-0.014	0.003	17.060	-0.021	-0.021	0.000	0.000	0.000	0.000
37	B	168	ASP	-1	-0.809	-0.876	16.783	0.018	0.018	0.000	0.000	0.000	0.000
38	B	169	GLU	-1	-0.898	-0.956	19.413	-0.090	-0.090	0.000	0.000	0.000	0.000
39	B	170	GLU	-1	-0.872	-0.921	14.071	-0.287	-0.287	0.000	0.000	0.000	0.000
40	B	171	PHE	0	-0.041	-0.024	11.930	-0.031	-0.031	0.000	0.000	0.000	0.000
41	B	172	ARG	1	0.852	0.922	17.908	0.026	0.026	0.000	0.000	0.000	0.000
42	B	173	GLU	-1	-0.914	-0.948	21.684	-0.074	-0.074	0.000	0.000	0.000	0.000
43	B	174	PRO	0	0.032	0.005	23.043	0.012	0.012	0.000	0.000	0.000	0.000
44	B	175	SER	0	-0.001	0.002	25.806	0.008	0.008	0.000	0.000	0.000	0.000
45	B	176	THR	0	-0.041	-0.019	27.804	0.009	0.009	0.000	0.000	0.000	0.000
46	B	177	GLY	0	0.035	0.018	26.459	0.009	0.009	0.000	0.000	0.000	0.000
47	B	178	LYS	1	0.919	0.984	25.421	0.020	0.020	0.000	0.000	0.000	0.000
48	B	179	THR	0	0.078	0.053	21.005	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	180	CYS	0	0.044	0.016	17.111	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	181	LEU	0	0.053	0.035	20.562	0.005	0.005	0.000	0.000	0.000	0.000
51	B	182	PRO	0	0.002	-0.011	22.862	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	183	LYS	1	0.927	0.976	21.877	0.032	0.032	0.000	0.000	0.000	0.000
53	B	184	ALA	0	0.053	0.026	21.609	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	185	LEU	0	-0.014	-0.007	23.427	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	186	LEU	0	-0.058	-0.043	26.797	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	187	ASN	0	-0.084	-0.040	24.657	-0.016	-0.016	0.000	0.000	0.000	0.000
57	B	188	LEU	0	-0.053	-0.010	25.533	0.010	0.010	0.000	0.000	0.000	0.000
58	B	189	SER	0	0.033	0.021	26.739	-0.011	-0.011	0.000	0.000	0.000	0.000
59	B	190	ALA	0	0.041	0.011	28.612	0.007	0.007	0.000	0.000	0.000	0.000
60	B	191	GLY	0	0.006	0.000	31.235	0.005	0.005	0.000	0.000	0.000	0.000
61	B	192	ARG	1	0.915	0.957	26.456	-0.088	-0.088	0.000	0.000	0.000	0.000
62	B	193	ASN	0	0.052	0.033	21.606	0.013	0.013	0.000	0.000	0.000	0.000
63	B	194	ASP	-1	-0.848	-0.927	21.203	0.152	0.152	0.000	0.000	0.000	0.000
64	B	195	THR	0	-0.037	-0.034	17.255	0.028	0.028	0.000	0.000	0.000	0.000
65	B	196	ILE	0	-0.022	-0.008	18.848	0.025	0.025	0.000	0.000	0.000	0.000
66	B	197	PRO	0	0.007	-0.011	20.913	0.010	0.010	0.000	0.000	0.000	0.000
67	B	198	ILE	0	0.044	0.031	14.651	0.013	0.013	0.000	0.000	0.000	0.000
68	B	199	LEU	0	-0.006	-0.015	15.673	0.038	0.038	0.000	0.000	0.000	0.000
69	B	200	LEU	0	-0.042	-0.024	17.695	0.004	0.004	0.000	0.000	0.000	0.000
70	B	201	ASP	-1	-0.819	-0.892	16.340	0.455	0.455	0.000	0.000	0.000	0.000
71	B	202	ILE	0	0.012	0.007	12.412	0.030	0.030	0.000	0.000	0.000	0.000
72	B	203	ALA	0	-0.006	0.000	15.717	0.004	0.004	0.000	0.000	0.000	0.000
73	B	204	GLU	-1	-0.973	-0.988	18.221	0.233	0.233	0.000	0.000	0.000	0.000
74	B	205	LYS	1	0.856	0.910	14.467	-0.456	-0.456	0.000	0.000	0.000	0.000
75	B	206	THR	0	-0.070	-0.035	13.723	0.013	0.013	0.000	0.000	0.000	0.000
76	B	207	GLY	0	-0.016	0.001	16.470	-0.042	-0.042	0.000	0.000	0.000	0.000
77	B	208	ASN	0	-0.023	-0.029	18.942	-0.032	-0.032	0.000	0.000	0.000	0.000
78	B	209	MET	0	0.062	0.044	20.870	-0.014	-0.014	0.000	0.000	0.000	0.000
79	B	210	ARG	1	0.928	0.956	22.679	-0.119	-0.119	0.000	0.000	0.000	0.000
80	B	211	GLU	-1	-0.844	-0.932	23.412	0.107	0.107	0.000	0.000	0.000	0.000
81	B	212	PHE	0	-0.033	-0.031	19.877	-0.017	-0.017	0.000	0.000	0.000	0.000
82	B	213	ILE	0	-0.042	-0.016	22.961	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	214	ASN	0	-0.015	0.002	25.752	-0.013	-0.013	0.000	0.000	0.000	0.000
84	B	215	SER	0	-0.027	0.004	24.569	-0.014	-0.014	0.000	0.000	0.000	0.000
85	B	216	PRO	0	-0.009	0.008	26.926	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	217	PHE	0	-0.047	-0.042	28.370	-0.007	-0.007	0.000	0.000	0.000	0.000
87	B	218	ARG	1	0.920	0.944	30.313	0.029	0.029	0.000	0.000	0.000	0.000
88	B	219	ASP	-1	-0.772	-0.875	32.417	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	220	VAL	0	-0.026	-0.029	35.028	0.000	0.000	0.000	0.000	0.000	0.000
90	B	221	TYR	0	-0.006	0.015	38.280	0.000	0.000	0.000	0.000	0.000	0.000
91	B	222	TYR	0	-0.023	-0.048	37.163	0.002	0.002	0.000	0.000	0.000	0.000
92	B	223	ARG	1	0.932	0.957	35.317	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	224	GLY	0	-0.018	-0.010	33.888	0.002	0.002	0.000	0.000	0.000	0.000
94	B	225	GLN	0	0.015	0.023	32.726	0.001	0.001	0.000	0.000	0.000	0.000
95	B	226	THR	0	0.062	0.022	30.275	0.002	0.002	0.000	0.000	0.000	0.000
96	B	227	ALA	0	0.051	0.009	27.107	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	228	LEU	0	0.040	0.026	29.182	0.000	0.000	0.000	0.000	0.000	0.000
98	B	229	HIS	0	0.023	0.008	32.112	0.000	0.000	0.000	0.000	0.000	0.000
99	B	230	ILE	0	-0.004	0.008	29.159	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	231	ALA	0	0.002	0.005	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	232	ILE	0	-0.003	-0.003	32.437	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	233	GLU	-1	-0.929	-0.948	35.808	0.020	0.020	0.000	0.000	0.000	0.000
103	B	234	ARG	1	0.909	0.970	30.152	-0.034	-0.034	0.000	0.000	0.000	0.000
104	B	235	ARG	1	0.844	0.933	35.327	-0.029	-0.029	0.000	0.000	0.000	0.000
105	B	236	CYS	0	-0.056	-0.018	32.101	0.003	0.003	0.000	0.000	0.000	0.000
106	B	237	LYS	1	0.889	0.918	33.548	-0.063	-0.063	0.000	0.000	0.000	0.000
107	B	238	HIS	0	0.045	0.026	27.670	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	239	TYR	0	0.063	0.020	25.459	0.003	0.003	0.000	0.000	0.000	0.000
109	B	240	VAL	0	-0.019	-0.005	30.205	0.003	0.003	0.000	0.000	0.000	0.000
110	B	241	GLU	-1	-0.860	-0.920	32.674	0.081	0.081	0.000	0.000	0.000	0.000
111	B	242	LEU	0	0.024	0.024	24.886	0.005	0.005	0.000	0.000	0.000	0.000
112	B	243	LEU	0	-0.027	-0.025	26.533	0.007	0.007	0.000	0.000	0.000	0.000
113	B	244	VAL	0	-0.021	-0.014	29.205	0.001	0.001	0.000	0.000	0.000	0.000
114	B	245	GLU	-1	-0.946	-0.972	30.100	0.119	0.119	0.000	0.000	0.000	0.000
115	B	246	LYS	1	0.932	0.965	23.467	-0.195	-0.195	0.000	0.000	0.000	0.000
116	B	247	GLY	0	-0.008	-0.001	27.480	0.006	0.006	0.000	0.000	0.000	0.000
117	B	248	ALA	0	-0.038	-0.026	29.990	-0.006	-0.006	0.000	0.000	0.000	0.000
118	B	249	ASP	-1	-0.924	-0.971	30.945	0.050	0.050	0.000	0.000	0.000	0.000
119	B	250	VAL	0	-0.007	-0.011	33.721	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	251	HIS	0	-0.049	-0.022	36.684	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	252	ALA	0	0.063	0.045	34.388	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	253	GLN	0	-0.083	-0.062	36.451	0.000	0.000	0.000	0.000	0.000	0.000
123	B	254	ALA	0	-0.027	-0.004	37.150	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	255	ARG	1	0.934	0.960	38.277	-0.018	-0.018	0.000	0.000	0.000	0.000
125	B	256	GLY	0	0.070	0.039	39.904	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	257	ARG	1	0.786	0.885	37.441	0.015	0.015	0.000	0.000	0.000	0.000
127	B	258	PHE	0	-0.036	-0.005	42.045	0.001	0.001	0.000	0.000	0.000	0.000
128	B	259	PHE	0	-0.097	-0.070	40.558	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	260	GLN	0	0.000	0.000	46.209	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	261	PRO	0	-0.011	-0.015	49.601	0.001	0.001	0.000	0.000	0.000	0.000
131	B	262	LYS	1	0.931	0.963	51.563	0.004	0.004	0.000	0.000	0.000	0.000
132	B	263	ASP	-1	-0.786	-0.870	47.886	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	264	GLU	-1	-0.725	-0.847	46.963	-0.009	-0.009	0.000	0.000	0.000	0.000
134	B	265	GLY	0	-0.036	-0.008	48.102	0.000	0.000	0.000	0.000	0.000	0.000
135	B	266	GLY	0	-0.008	-0.005	46.428	0.000	0.000	0.000	0.000	0.000	0.000
136	B	267	TYR	0	-0.102	-0.066	42.948	0.001	0.001	0.000	0.000	0.000	0.000
137	B	268	PHE	0	0.056	0.029	42.724	0.001	0.001	0.000	0.000	0.000	0.000
138	B	269	TYR	0	-0.047	-0.023	43.894	0.002	0.002	0.000	0.000	0.000	0.000
139	B	270	PHE	0	0.018	0.010	39.351	0.001	0.001	0.000	0.000	0.000	0.000
140	B	271	GLY	0	0.042	0.013	45.094	0.002	0.002	0.000	0.000	0.000	0.000
141	B	272	GLU	-1	-0.764	-0.817	41.427	0.019	0.019	0.000	0.000	0.000	0.000
142	B	273	LEU	0	-0.010	-0.012	39.875	0.002	0.002	0.000	0.000	0.000	0.000
143	B	274	PRO	0	0.006	0.011	36.798	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	275	LEU	0	0.045	0.020	39.131	0.000	0.000	0.000	0.000	0.000	0.000
145	B	276	SER	0	0.027	0.004	42.251	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	277	LEU	0	0.032	0.030	37.985	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	278	ALA	0	0.012	0.012	40.669	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	279	ALA	0	-0.002	-0.007	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	280	CYS	0	-0.001	-0.003	45.209	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	281	THR	0	-0.022	0.004	41.526	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	282	ASN	0	0.001	-0.007	44.529	0.002	0.002	0.000	0.000	0.000	0.000
152	B	283	GLN	0	-0.044	-0.054	39.309	0.003	0.003	0.000	0.000	0.000	0.000
153	B	284	PRO	0	0.046	0.021	43.670	0.002	0.002	0.000	0.000	0.000	0.000
154	B	285	HIS	0	0.040	0.008	42.437	0.003	0.003	0.000	0.000	0.000	0.000
155	B	286	ILE	0	0.008	0.014	37.646	0.003	0.003	0.000	0.000	0.000	0.000
156	B	287	VAL	0	0.018	0.016	40.932	0.002	0.002	0.000	0.000	0.000	0.000
157	B	288	HIS	0	0.030	0.002	43.759	0.002	0.002	0.000	0.000	0.000	0.000
158	B	289	TYR	0	0.019	0.019	34.938	0.000	0.000	0.000	0.000	0.000	0.000
159	B	290	LEU	0	0.009	-0.008	37.236	0.003	0.003	0.000	0.000	0.000	0.000
160	B	291	THR	0	-0.043	-0.021	40.343	0.001	0.001	0.000	0.000	0.000	0.000
161	B	292	GLU	-1	-0.783	-0.880	42.968	0.044	0.044	0.000	0.000	0.000	0.000
162	B	293	ASN	0	-0.034	0.004	37.627	0.006	0.006	0.000	0.000	0.000	0.000
163	B	294	GLY	0	0.040	0.009	38.856	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	295	HIS	0	-0.008	0.012	33.423	0.003	0.003	0.000	0.000	0.000	0.000
165	B	296	LYS	1	0.904	0.926	33.868	-0.081	-0.081	0.000	0.000	0.000	0.000
166	B	297	GLN	0	-0.016	0.018	37.521	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	298	ALA	0	-0.040	-0.033	40.342	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	299	ASP	-1	-0.805	-0.892	41.577	0.036	0.036	0.000	0.000	0.000	0.000
169	B	300	LEU	0	0.018	-0.016	44.998	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	301	ARG	1	0.842	0.904	47.736	-0.036	-0.036	0.000	0.000	0.000	0.000
171	B	302	ARG	1	0.885	0.965	41.032	-0.039	-0.039	0.000	0.000	0.000	0.000
172	B	303	GLN	0	-0.012	-0.016	46.665	0.000	0.000	0.000	0.000	0.000	0.000
173	B	304	ASP	-1	-0.745	-0.849	44.440	0.018	0.018	0.000	0.000	0.000	0.000
174	B	305	SER	0	-0.142	-0.118	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	306	ARG	1	0.923	0.960	46.042	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	307	GLY	0	0.047	0.026	48.788	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	308	ASN	0	-0.018	-0.035	49.085	0.000	0.000	0.000	0.000	0.000	0.000
178	B	309	THR	0	0.054	0.035	48.428	0.002	0.002	0.000	0.000	0.000	0.000
179	B	310	VAL	0	0.027	-0.001	47.396	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	311	LEU	0	0.010	0.009	48.916	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	312	HIS	0	0.038	0.017	51.676	0.000	0.000	0.000	0.000	0.000	0.000
182	B	313	ALA	0	-0.036	-0.015	47.819	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	314	LEU	0	-0.008	-0.015	49.623	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	315	VAL	0	-0.003	0.012	51.644	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	316	ALA	0	-0.037	-0.024	50.657	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	317	ILE	0	-0.046	-0.018	47.918	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	318	ALA	0	-0.003	0.015	51.297	0.000	0.000	0.000	0.000	0.000	0.000
188	B	319	ASP	-1	-0.790	-0.894	54.150	0.008	0.008	0.000	0.000	0.000	0.000
189	B	320	ASN	0	-0.037	-0.029	56.289	0.000	0.000	0.000	0.000	0.000	0.000
190	B	321	THR	0	-0.012	-0.003	55.923	0.000	0.000	0.000	0.000	0.000	0.000
191	B	322	ARG	1	0.963	0.969	58.040	-0.009	-0.009	0.000	0.000	0.000	0.000
192	B	323	GLU	-1	-0.900	-0.967	54.142	0.015	0.015	0.000	0.000	0.000	0.000
193	B	324	ASN	0	0.022	0.027	52.366	0.002	0.002	0.000	0.000	0.000	0.000
194	B	325	THR	0	0.028	0.005	54.563	0.001	0.001	0.000	0.000	0.000	0.000
195	B	326	LYS	1	0.927	0.972	56.348	-0.014	-0.014	0.000	0.000	0.000	0.000
196	B	327	PHE	0	-0.032	-0.017	49.131	0.001	0.001	0.000	0.000	0.000	0.000
197	B	328	VAL	0	0.046	0.032	52.195	0.002	0.002	0.000	0.000	0.000	0.000
198	B	329	THR	0	-0.005	-0.010	53.778	0.001	0.001	0.000	0.000	0.000	0.000
199	B	330	LYS	1	0.976	1.002	51.042	-0.025	-0.025	0.000	0.000	0.000	0.000
200	B	331	MET	0	-0.076	-0.029	47.542	0.002	0.002	0.000	0.000	0.000	0.000
201	B	332	TYR	0	0.012	-0.015	52.036	0.001	0.001	0.000	0.000	0.000	0.000
202	B	333	ASP	-1	-0.815	-0.905	54.300	0.021	0.021	0.000	0.000	0.000	0.000
203	B	334	LEU	0	-0.070	-0.027	48.975	0.001	0.001	0.000	0.000	0.000	0.000
204	B	335	LEU	0	-0.008	-0.023	48.113	0.002	0.002	0.000	0.000	0.000	0.000
205	B	336	LEU	0	0.001	0.017	51.910	0.001	0.001	0.000	0.000	0.000	0.000
206	B	337	ILE	0	-0.004	0.004	54.211	0.000	0.000	0.000	0.000	0.000	0.000
207	B	338	LYS	1	0.800	0.914	47.306	-0.040	-0.040	0.000	0.000	0.000	0.000
208	B	339	CYS	0	0.015	-0.002	52.125	0.001	0.001	0.000	0.000	0.000	0.000
209	B	340	ALA	0	0.018	0.031	53.150	0.000	0.000	0.000	0.000	0.000	0.000
210	B	341	LYS	1	0.819	0.899	49.593	-0.040	-0.040	0.000	0.000	0.000	0.000
211	B	342	LEU	0	-0.057	-0.035	47.604	0.001	0.001	0.000	0.000	0.000	0.000
212	B	343	PHE	0	-0.048	-0.039	47.444	0.001	0.001	0.000	0.000	0.000	0.000
213	B	344	PRO	0	0.055	0.032	53.547	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	345	ASP	-1	-0.902	-0.934	56.831	0.026	0.026	0.000	0.000	0.000	0.000
215	B	346	THR	0	-0.094	-0.051	53.865	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	347	ASN	0	0.069	0.035	56.712	0.001	0.001	0.000	0.000	0.000	0.000
217	B	348	LEU	0	0.024	-0.019	51.686	0.000	0.000	0.000	0.000	0.000	0.000
218	B	349	GLU	-1	-0.873	-0.951	55.681	0.018	0.018	0.000	0.000	0.000	0.000
219	B	350	ALA	0	-0.033	-0.016	58.147	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	351	LEU	0	-0.034	-0.004	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	352	LEU	0	-0.016	-0.013	56.330	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	353	ASN	0	-0.001	0.009	53.168	0.000	0.000	0.000	0.000	0.000	0.000
223	B	354	ASN	0	0.008	-0.023	50.511	0.000	0.000	0.000	0.000	0.000	0.000
224	B	355	ASP	-1	-0.983	-0.969	54.541	0.007	0.007	0.000	0.000	0.000	0.000
225	B	356	GLY	0	-0.032	-0.023	57.276	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	357	LEU	0	-0.046	-0.015	58.083	0.000	0.000	0.000	0.000	0.000	0.000
227	B	358	SER	0	0.096	0.062	57.548	0.001	0.001	0.000	0.000	0.000	0.000
228	B	359	PRO	0	0.028	0.003	55.472	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	360	LEU	0	0.051	0.035	57.717	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	361	MET	0	0.038	0.005	61.346	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	362	MET	0	-0.009	0.010	53.214	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	363	ALA	0	0.000	0.000	59.334	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	364	ALA	0	-0.023	-0.006	60.179	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	365	LYS	1	0.944	0.978	60.418	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	366	THR	0	-0.071	-0.054	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	367	GLY	0	0.047	0.036	60.077	0.000	0.000	0.000	0.000	0.000	0.000
237	B	368	LYS	1	0.796	0.915	55.049	-0.009	-0.009	0.000	0.000	0.000	0.000
238	B	369	ILE	0	0.053	0.011	60.418	0.001	0.001	0.000	0.000	0.000	0.000
239	B	370	GLY	0	-0.003	0.003	61.010	0.000	0.000	0.000	0.000	0.000	0.000
240	B	371	ILE	0	0.002	-0.008	57.207	0.001	0.001	0.000	0.000	0.000	0.000
241	B	372	PHE	0	0.036	0.017	60.033	0.001	0.001	0.000	0.000	0.000	0.000
242	B	373	GLN	0	0.000	-0.017	62.897	0.001	0.001	0.000	0.000	0.000	0.000
243	B	374	HIS	0	-0.101	-0.050	59.553	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	375	ILE	0	0.030	0.010	59.084	0.000	0.000	0.000	0.000	0.000	0.000
245	B	376	ILE	0	-0.001	0.014	63.045	0.000	0.000	0.000	0.000	0.000	0.000
246	B	377	ARG	1	0.935	0.956	64.427	-0.013	-0.013	0.000	0.000	0.000	0.000
247	B	378	ARG	1	0.947	0.982	59.913	-0.020	-0.020	0.000	0.000	0.000	0.000
248	B	379	GLU	-1	-0.902	-0.945	64.623	0.016	0.016	0.000	0.000	0.000	0.000
249	B	380	ILE	0	-0.055	-0.024	67.505	0.000	0.000	0.000	0.000	0.000	0.000
250	B	381	ALA	0	-0.035	-0.025	67.696	0.000	0.000	0.000	0.000	0.000	0.000
251	B	382	ASP	-1	-0.873	-0.933	66.923	0.018	0.018	0.000	0.000	0.000	0.000
252	B	383	ALA	0	0.021	0.013	68.859	0.000	0.000	0.000	0.000	0.000	0.000
253	B	384	ALA	0	-0.039	-0.010	72.207	0.000	0.000	0.000	0.000	0.000	0.000
254	B	385	ALA	0	-0.028	-0.005	70.095	0.000	0.000	0.000	0.000	0.000	0.000
255	B	386	HIS	0	-0.031	0.005	68.263	0.000	0.000	0.000	0.000	0.000	0.000
256	B	387	HIS	1	0.819	0.896	73.392	-0.014	-0.014	0.000	0.000	0.000	0.000

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