FMO DATABASE

FMODB ID: QYL7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3300720.672939
FMO2-HF: Nuclear repulsion	3199541.943673
FMO2-HF: Total energy	-101178.729266
FMO2-MP2: Total energy	-101474.536832

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.
-0.47	1.903	-0.011	-1.09	-1.273	0.006

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 : 0.030 / q_NPA : 0.010

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	0.004	0.002	3.806	-1.627	0.507	-0.010	-1.057	-1.068	0.006
4	B	135	PHE	0	-0.014	0.002	6.282	0.482	0.482	0.000	0.000	0.000	0.000
5	B	136	ASN	0	0.055	0.018	9.570	0.051	0.051	0.000	0.000	0.000	0.000
6	B	137	ARG	1	0.968	0.973	12.907	0.244	0.244	0.000	0.000	0.000	0.000
7	B	138	PRO	0	-0.021	-0.011	16.080	0.044	0.044	0.000	0.000	0.000	0.000
8	B	139	ILE	0	0.058	0.039	10.796	0.053	0.053	0.000	0.000	0.000	0.000
9	B	140	LEU	0	0.013	0.009	13.688	0.074	0.074	0.000	0.000	0.000	0.000
10	B	141	PHE	0	-0.029	-0.043	15.026	0.056	0.056	0.000	0.000	0.000	0.000
11	B	142	ASP	-1	-0.808	-0.852	16.974	-0.100	-0.100	0.000	0.000	0.000	0.000
12	B	143	ILE	0	-0.009	0.002	12.319	0.031	0.031	0.000	0.000	0.000	0.000
13	B	144	VAL	0	-0.028	-0.014	16.807	0.032	0.032	0.000	0.000	0.000	0.000
14	B	145	SER	0	-0.098	-0.059	19.269	0.010	0.010	0.000	0.000	0.000	0.000
15	B	146	ARG	1	0.848	0.899	15.949	0.059	0.059	0.000	0.000	0.000	0.000
16	B	147	GLY	0	-0.007	0.012	20.638	0.009	0.009	0.000	0.000	0.000	0.000
17	B	148	SER	0	-0.061	-0.031	16.740	0.015	0.015	0.000	0.000	0.000	0.000
18	B	149	PRO	0	0.049	0.012	16.155	0.011	0.011	0.000	0.000	0.000	0.000
19	B	150	ASP	-1	-0.841	-0.929	13.997	0.331	0.331	0.000	0.000	0.000	0.000
20	B	151	GLY	0	-0.027	-0.009	11.962	0.082	0.082	0.000	0.000	0.000	0.000
21	B	152	LEU	0	-0.036	-0.030	10.942	-0.046	-0.046	0.000	0.000	0.000	0.000
22	B	153	GLU	-1	-0.844	-0.898	7.892	1.321	1.321	0.000	0.000	0.000	0.000
23	B	154	GLY	0	0.034	0.009	5.636	-0.006	-0.006	0.000	0.000	0.000	0.000
24	B	155	LEU	0	-0.025	-0.001	6.145	0.072	0.072	0.000	0.000	0.000	0.000
25	B	156	LEU	0	0.031	0.015	8.688	-0.074	-0.074	0.000	0.000	0.000	0.000
26	B	157	SER	0	0.061	0.022	4.800	-0.464	-0.305	0.000	-0.029	-0.131	0.000
27	B	158	PHE	0	0.023	0.030	4.882	-0.059	-0.059	0.000	0.000	0.000	0.000
28	B	159	LEU	0	0.003	0.000	6.172	-0.325	-0.325	0.000	0.000	0.000	0.000
29	B	160	LEU	0	0.026	0.010	9.468	-0.140	-0.140	0.000	0.000	0.000	0.000
30	B	161	THR	0	-0.060	-0.035	5.939	0.044	0.044	0.000	0.000	0.000	0.000
31	B	162	HIS	0	-0.074	-0.044	4.668	-0.525	-0.445	-0.001	-0.004	-0.074	0.000
32	B	163	LYS	1	0.918	0.973	9.841	-0.101	-0.101	0.000	0.000	0.000	0.000
33	B	164	LYS	1	0.809	0.888	11.165	0.335	0.335	0.000	0.000	0.000	0.000
34	B	165	ARG	1	0.837	0.891	13.816	0.052	0.052	0.000	0.000	0.000	0.000
35	B	166	LEU	0	0.042	0.017	14.289	-0.055	-0.055	0.000	0.000	0.000	0.000
36	B	167	THR	0	-0.011	0.003	16.962	-0.016	-0.016	0.000	0.000	0.000	0.000
37	B	168	ASP	-1	-0.813	-0.876	16.685	-0.039	-0.039	0.000	0.000	0.000	0.000
38	B	169	GLU	-1	-0.893	-0.952	19.359	-0.122	-0.122	0.000	0.000	0.000	0.000
39	B	170	GLU	-1	-0.856	-0.910	13.748	-0.365	-0.365	0.000	0.000	0.000	0.000
40	B	171	PHE	0	-0.034	-0.025	11.675	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	172	ARG	1	0.866	0.931	17.814	0.054	0.054	0.000	0.000	0.000	0.000
42	B	173	GLU	-1	-0.834	-0.870	21.584	-0.087	-0.087	0.000	0.000	0.000	0.000
43	B	174	PRO	0	0.061	0.018	23.091	0.014	0.014	0.000	0.000	0.000	0.000
44	B	175	SER	0	-0.001	0.003	25.832	0.008	0.008	0.000	0.000	0.000	0.000
45	B	176	THR	0	-0.064	-0.061	27.762	0.009	0.009	0.000	0.000	0.000	0.000
46	B	177	GLY	0	0.054	0.033	26.365	0.009	0.009	0.000	0.000	0.000	0.000
47	B	178	LYS	1	0.869	0.944	25.279	0.046	0.046	0.000	0.000	0.000	0.000
48	B	179	THR	0	0.062	0.041	20.929	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	180	CYS	0	0.041	0.014	17.163	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	181	LEU	0	0.055	0.037	20.525	0.008	0.008	0.000	0.000	0.000	0.000
51	B	182	PRO	0	0.010	-0.006	22.879	0.000	0.000	0.000	0.000	0.000	0.000
52	B	183	LYS	1	0.942	0.982	22.072	0.057	0.057	0.000	0.000	0.000	0.000
53	B	184	ALA	0	0.051	0.028	21.962	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	185	LEU	0	-0.022	-0.011	23.751	0.001	0.001	0.000	0.000	0.000	0.000
55	B	186	LEU	0	-0.057	-0.032	27.087	-0.002	-0.002	0.000	0.000	0.000	0.000
56	B	187	ASN	0	-0.090	-0.043	24.962	-0.015	-0.015	0.000	0.000	0.000	0.000
57	B	188	LEU	0	-0.047	-0.003	25.820	0.010	0.010	0.000	0.000	0.000	0.000
58	B	189	SER	0	0.038	0.021	27.126	-0.010	-0.010	0.000	0.000	0.000	0.000
59	B	190	ALA	0	0.024	0.004	28.856	0.008	0.008	0.000	0.000	0.000	0.000
60	B	191	GLY	0	0.015	0.007	31.497	0.005	0.005	0.000	0.000	0.000	0.000
61	B	192	ARG	1	0.905	0.953	26.701	-0.083	-0.083	0.000	0.000	0.000	0.000
62	B	193	ASN	0	0.047	0.026	21.933	0.012	0.012	0.000	0.000	0.000	0.000
63	B	194	ASP	-1	-0.830	-0.921	21.565	0.143	0.143	0.000	0.000	0.000	0.000
64	B	195	THR	0	-0.034	-0.032	17.461	0.025	0.025	0.000	0.000	0.000	0.000
65	B	196	ILE	0	-0.031	-0.012	19.141	0.021	0.021	0.000	0.000	0.000	0.000
66	B	197	PRO	0	0.017	-0.007	21.195	0.007	0.007	0.000	0.000	0.000	0.000
67	B	198	ILE	0	0.038	0.030	14.880	0.013	0.013	0.000	0.000	0.000	0.000
68	B	199	LEU	0	0.002	-0.012	15.826	0.031	0.031	0.000	0.000	0.000	0.000
69	B	200	LEU	0	-0.034	-0.016	17.836	0.001	0.001	0.000	0.000	0.000	0.000
70	B	201	ASP	-1	-0.826	-0.886	16.765	0.409	0.409	0.000	0.000	0.000	0.000
71	B	202	ILE	0	0.027	0.007	12.428	0.025	0.025	0.000	0.000	0.000	0.000
72	B	203	ALA	0	0.008	0.009	15.594	0.000	0.000	0.000	0.000	0.000	0.000
73	B	204	GLU	-1	-0.894	-0.954	18.116	0.207	0.207	0.000	0.000	0.000	0.000
74	B	205	LYS	1	0.846	0.900	14.891	-0.426	-0.426	0.000	0.000	0.000	0.000
75	B	206	THR	0	-0.057	-0.032	13.624	0.010	0.010	0.000	0.000	0.000	0.000
76	B	207	GLY	0	-0.013	0.004	16.417	-0.041	-0.041	0.000	0.000	0.000	0.000
77	B	208	ASN	0	-0.011	-0.031	18.799	-0.030	-0.030	0.000	0.000	0.000	0.000
78	B	209	MET	0	0.047	0.043	20.801	-0.011	-0.011	0.000	0.000	0.000	0.000
79	B	210	ARG	1	0.890	0.921	22.584	-0.092	-0.092	0.000	0.000	0.000	0.000
80	B	211	GLU	-1	-0.796	-0.886	23.316	0.073	0.073	0.000	0.000	0.000	0.000
81	B	212	PHE	0	-0.029	-0.030	19.695	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	213	ILE	0	-0.035	-0.012	22.856	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	214	ASN	0	-0.049	-0.018	25.631	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	215	SER	0	-0.022	0.006	24.374	-0.012	-0.012	0.000	0.000	0.000	0.000
85	B	216	PRO	0	-0.013	0.004	26.823	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	217	PHE	0	-0.066	-0.043	28.287	-0.008	-0.008	0.000	0.000	0.000	0.000
87	B	218	ARG	1	0.918	0.949	30.200	0.048	0.048	0.000	0.000	0.000	0.000
88	B	219	ASP	-1	-0.754	-0.865	32.298	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	220	VAL	0	-0.011	-0.015	34.906	0.000	0.000	0.000	0.000	0.000	0.000
90	B	221	TYR	0	-0.004	0.017	38.166	0.000	0.000	0.000	0.000	0.000	0.000
91	B	222	TYR	0	-0.023	-0.040	37.070	0.002	0.002	0.000	0.000	0.000	0.000
92	B	223	ARG	1	0.926	0.957	35.206	0.005	0.005	0.000	0.000	0.000	0.000
93	B	224	GLY	0	-0.005	-0.008	33.787	0.003	0.003	0.000	0.000	0.000	0.000
94	B	225	GLN	0	-0.032	-0.008	32.671	0.003	0.003	0.000	0.000	0.000	0.000
95	B	226	THR	0	0.058	0.012	30.148	0.001	0.001	0.000	0.000	0.000	0.000
96	B	227	ALA	0	0.053	0.010	27.016	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	228	LEU	0	0.041	0.025	29.122	0.001	0.001	0.000	0.000	0.000	0.000
98	B	229	HIS	0	0.029	0.020	32.084	0.000	0.000	0.000	0.000	0.000	0.000
99	B	230	ILE	0	0.014	0.019	29.076	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	231	ALA	0	-0.003	0.002	30.889	0.000	0.000	0.000	0.000	0.000	0.000
101	B	232	ILE	0	-0.003	-0.005	32.649	0.000	0.000	0.000	0.000	0.000	0.000
102	B	233	GLU	-1	-0.920	-0.951	35.854	0.013	0.013	0.000	0.000	0.000	0.000
103	B	234	ARG	1	0.902	0.965	30.773	-0.024	-0.024	0.000	0.000	0.000	0.000
104	B	235	ARG	1	0.838	0.930	35.645	-0.023	-0.023	0.000	0.000	0.000	0.000
105	B	236	CYS	0	-0.063	-0.025	32.358	0.003	0.003	0.000	0.000	0.000	0.000
106	B	237	LYS	1	0.827	0.884	33.846	-0.059	-0.059	0.000	0.000	0.000	0.000
107	B	238	HIS	0	0.054	0.031	27.934	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	239	TYR	0	0.053	0.011	25.438	0.003	0.003	0.000	0.000	0.000	0.000
109	B	240	VAL	0	-0.020	-0.002	30.500	0.002	0.002	0.000	0.000	0.000	0.000
110	B	241	GLU	-1	-0.789	-0.885	32.806	0.072	0.072	0.000	0.000	0.000	0.000
111	B	242	LEU	0	0.030	0.025	25.209	0.004	0.004	0.000	0.000	0.000	0.000
112	B	243	LEU	0	-0.023	-0.022	26.506	0.006	0.006	0.000	0.000	0.000	0.000
113	B	244	VAL	0	-0.020	-0.014	29.251	0.000	0.000	0.000	0.000	0.000	0.000
114	B	245	GLU	-1	-0.902	-0.945	30.369	0.105	0.105	0.000	0.000	0.000	0.000
115	B	246	LYS	1	0.838	0.917	23.009	-0.191	-0.191	0.000	0.000	0.000	0.000
116	B	247	GLY	0	-0.028	-0.012	27.368	0.004	0.004	0.000	0.000	0.000	0.000
117	B	248	ALA	0	-0.035	-0.022	29.879	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	249	ASP	-1	-0.888	-0.953	30.824	0.037	0.037	0.000	0.000	0.000	0.000
119	B	250	VAL	0	-0.013	-0.014	33.610	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	251	HIS	0	-0.056	-0.031	36.562	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	252	ALA	0	0.061	0.045	34.271	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	253	GLN	0	-0.064	-0.051	36.338	0.000	0.000	0.000	0.000	0.000	0.000
123	B	254	ALA	0	-0.028	-0.005	37.033	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	255	ARG	1	0.890	0.942	38.156	-0.007	-0.007	0.000	0.000	0.000	0.000
125	B	256	GLY	0	0.062	0.033	39.791	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	257	ARG	1	0.777	0.880	36.869	0.027	0.027	0.000	0.000	0.000	0.000
127	B	258	PHE	0	-0.027	-0.008	41.938	0.001	0.001	0.000	0.000	0.000	0.000
128	B	259	PHE	0	-0.080	-0.056	40.444	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	260	GLN	0	0.001	0.008	46.137	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	261	PRO	0	-0.010	-0.016	49.508	0.001	0.001	0.000	0.000	0.000	0.000
131	B	262	LYS	1	0.921	0.962	51.517	0.010	0.010	0.000	0.000	0.000	0.000
132	B	263	ASP	-1	-0.785	-0.887	48.096	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	264	GLU	-1	-0.742	-0.865	46.808	-0.016	-0.016	0.000	0.000	0.000	0.000
134	B	265	GLY	0	-0.036	-0.001	47.978	0.001	0.001	0.000	0.000	0.000	0.000
135	B	266	GLY	0	0.006	0.002	46.301	0.000	0.000	0.000	0.000	0.000	0.000
136	B	267	TYR	0	-0.109	-0.064	42.780	0.001	0.001	0.000	0.000	0.000	0.000
137	B	268	PHE	0	0.051	0.027	42.686	0.001	0.001	0.000	0.000	0.000	0.000
138	B	269	TYR	0	-0.038	-0.042	43.803	0.001	0.001	0.000	0.000	0.000	0.000
139	B	270	PHE	0	0.025	0.011	39.187	0.001	0.001	0.000	0.000	0.000	0.000
140	B	271	GLY	0	0.048	0.017	44.990	0.002	0.002	0.000	0.000	0.000	0.000
141	B	272	GLU	-1	-0.768	-0.841	41.211	0.009	0.009	0.000	0.000	0.000	0.000
142	B	273	LEU	0	-0.009	-0.011	39.748	0.001	0.001	0.000	0.000	0.000	0.000
143	B	274	PRO	0	0.009	0.014	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	275	LEU	0	0.045	0.021	39.034	0.000	0.000	0.000	0.000	0.000	0.000
145	B	276	SER	0	0.032	0.011	42.195	0.000	0.000	0.000	0.000	0.000	0.000
146	B	277	LEU	0	0.025	0.029	37.972	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	278	ALA	0	0.016	0.020	40.756	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	279	ALA	0	0.001	-0.008	42.327	0.000	0.000	0.000	0.000	0.000	0.000
149	B	280	CYS	0	-0.008	-0.010	45.196	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	281	THR	0	-0.024	-0.009	41.702	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	282	ASN	0	0.033	0.003	44.732	0.002	0.002	0.000	0.000	0.000	0.000
152	B	283	GLN	0	-0.026	-0.034	39.599	0.003	0.003	0.000	0.000	0.000	0.000
153	B	284	PRO	0	0.049	0.020	43.915	0.002	0.002	0.000	0.000	0.000	0.000
154	B	285	HIS	0	0.043	0.014	42.671	0.002	0.002	0.000	0.000	0.000	0.000
155	B	286	ILE	0	0.013	0.014	37.957	0.003	0.003	0.000	0.000	0.000	0.000
156	B	287	VAL	0	0.018	0.015	41.167	0.002	0.002	0.000	0.000	0.000	0.000
157	B	288	HIS	0	0.027	0.014	43.895	0.001	0.001	0.000	0.000	0.000	0.000
158	B	289	TYR	0	0.037	0.026	35.134	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	290	LEU	0	0.006	-0.009	37.216	0.002	0.002	0.000	0.000	0.000	0.000
160	B	291	THR	0	-0.020	-0.020	40.381	0.001	0.001	0.000	0.000	0.000	0.000
161	B	292	GLU	-1	-0.772	-0.857	42.977	0.038	0.038	0.000	0.000	0.000	0.000
162	B	293	ASN	0	-0.029	0.006	37.628	0.006	0.006	0.000	0.000	0.000	0.000
163	B	294	GLY	0	0.038	0.011	39.072	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	295	HIS	0	-0.052	-0.009	34.313	0.002	0.002	0.000	0.000	0.000	0.000
165	B	296	LYS	1	0.898	0.927	33.586	-0.071	-0.071	0.000	0.000	0.000	0.000
166	B	297	GLN	0	-0.010	0.014	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	298	ALA	0	-0.047	-0.033	40.179	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	299	ASP	-1	-0.785	-0.878	41.453	0.029	0.029	0.000	0.000	0.000	0.000
169	B	300	LEU	0	0.017	-0.013	44.880	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	301	ARG	1	0.837	0.896	47.609	-0.030	-0.030	0.000	0.000	0.000	0.000
171	B	302	ARG	1	0.889	0.968	40.521	-0.029	-0.029	0.000	0.000	0.000	0.000
172	B	303	GLN	0	-0.020	-0.022	46.553	0.000	0.000	0.000	0.000	0.000	0.000
173	B	304	ASP	-1	-0.737	-0.847	44.453	0.009	0.009	0.000	0.000	0.000	0.000
174	B	305	SER	0	-0.120	-0.090	43.969	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	306	ARG	1	0.873	0.940	45.942	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	307	GLY	0	0.066	0.037	48.686	0.000	0.000	0.000	0.000	0.000	0.000
177	B	308	ASN	0	-0.038	-0.027	49.056	0.001	0.001	0.000	0.000	0.000	0.000
178	B	309	THR	0	0.063	0.028	48.309	0.001	0.001	0.000	0.000	0.000	0.000
179	B	310	VAL	0	0.026	-0.001	47.217	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	311	LEU	0	0.019	0.012	48.789	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	312	HIS	0	0.040	0.029	51.587	0.000	0.000	0.000	0.000	0.000	0.000
182	B	313	ALA	0	-0.038	-0.015	47.706	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	314	LEU	0	-0.004	-0.010	49.788	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	315	VAL	0	-0.001	0.014	51.628	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	316	ALA	0	-0.024	-0.009	50.560	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	317	ILE	0	-0.031	-0.007	47.942	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	318	ALA	0	0.001	0.022	51.311	0.000	0.000	0.000	0.000	0.000	0.000
188	B	319	ASP	-1	-0.774	-0.866	54.001	0.004	0.004	0.000	0.000	0.000	0.000
189	B	320	ASN	0	-0.032	-0.025	56.389	0.000	0.000	0.000	0.000	0.000	0.000
190	B	321	THR	0	-0.008	-0.011	56.204	0.000	0.000	0.000	0.000	0.000	0.000
191	B	322	ARG	1	0.899	0.939	58.284	-0.007	-0.007	0.000	0.000	0.000	0.000
192	B	323	GLU	-1	-0.747	-0.864	54.596	0.012	0.012	0.000	0.000	0.000	0.000
193	B	324	ASN	0	-0.009	0.003	53.027	0.002	0.002	0.000	0.000	0.000	0.000
194	B	325	THR	0	0.030	-0.003	54.807	0.001	0.001	0.000	0.000	0.000	0.000
195	B	326	LYS	1	0.841	0.921	56.630	-0.011	-0.011	0.000	0.000	0.000	0.000
196	B	327	PHE	0	-0.035	-0.020	49.357	0.001	0.001	0.000	0.000	0.000	0.000
197	B	328	VAL	0	0.043	0.029	52.349	0.002	0.002	0.000	0.000	0.000	0.000
198	B	329	THR	0	-0.003	-0.018	53.938	0.001	0.001	0.000	0.000	0.000	0.000
199	B	330	LYS	1	0.917	0.978	50.968	-0.021	-0.021	0.000	0.000	0.000	0.000
200	B	331	MET	0	-0.103	-0.041	47.565	0.002	0.002	0.000	0.000	0.000	0.000
201	B	332	TYR	0	-0.002	-0.045	52.199	0.001	0.001	0.000	0.000	0.000	0.000
202	B	333	ASP	-1	-0.778	-0.875	54.371	0.017	0.017	0.000	0.000	0.000	0.000
203	B	334	LEU	0	-0.072	-0.025	49.140	0.001	0.001	0.000	0.000	0.000	0.000
204	B	335	LEU	0	-0.018	-0.022	48.142	0.002	0.002	0.000	0.000	0.000	0.000
205	B	336	LEU	0	-0.022	0.003	51.949	0.001	0.001	0.000	0.000	0.000	0.000
206	B	337	ILE	0	-0.003	0.005	54.642	0.000	0.000	0.000	0.000	0.000	0.000
207	B	338	LYS	1	0.778	0.883	46.424	-0.036	-0.036	0.000	0.000	0.000	0.000
208	B	339	CYS	0	0.000	-0.005	52.163	0.001	0.001	0.000	0.000	0.000	0.000
209	B	340	ALA	0	0.018	0.030	53.077	0.000	0.000	0.000	0.000	0.000	0.000
210	B	341	LYS	1	0.820	0.895	49.586	-0.036	-0.036	0.000	0.000	0.000	0.000
211	B	342	LEU	0	-0.059	-0.034	47.576	0.001	0.001	0.000	0.000	0.000	0.000
212	B	343	PHE	0	-0.060	-0.045	47.269	0.001	0.001	0.000	0.000	0.000	0.000
213	B	344	PRO	0	0.056	0.034	53.431	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	345	ASP	-1	-0.910	-0.939	56.759	0.022	0.022	0.000	0.000	0.000	0.000
215	B	346	THR	0	-0.081	-0.048	53.621	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	347	ASN	0	0.065	0.035	56.599	0.001	0.001	0.000	0.000	0.000	0.000
217	B	348	LEU	0	0.023	-0.018	51.510	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	349	GLU	-1	-0.773	-0.871	55.557	0.014	0.014	0.000	0.000	0.000	0.000
219	B	350	ALA	0	-0.029	-0.014	58.019	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	351	LEU	0	-0.026	0.000	52.768	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	352	LEU	0	-0.012	-0.011	56.217	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	353	ASN	0	-0.010	-0.004	53.118	0.000	0.000	0.000	0.000	0.000	0.000
223	B	354	ASN	0	0.010	-0.019	50.214	0.001	0.001	0.000	0.000	0.000	0.000
224	B	355	ASP	-1	-0.901	-0.925	54.442	0.001	0.001	0.000	0.000	0.000	0.000
225	B	356	GLY	0	-0.003	0.001	57.176	0.000	0.000	0.000	0.000	0.000	0.000
226	B	357	LEU	0	-0.041	-0.010	57.973	0.000	0.000	0.000	0.000	0.000	0.000
227	B	358	SER	0	0.086	0.049	57.432	0.000	0.000	0.000	0.000	0.000	0.000
228	B	359	PRO	0	0.026	0.004	55.335	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	360	LEU	0	0.050	0.034	57.586	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	361	MET	0	0.042	0.010	61.213	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	362	MET	0	-0.013	0.008	53.027	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	363	ALA	0	0.002	-0.003	59.205	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	364	ALA	0	-0.026	-0.007	60.061	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	365	LYS	1	0.841	0.915	59.824	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	366	THR	0	-0.065	-0.051	57.166	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	367	GLY	0	0.045	0.038	59.981	0.000	0.000	0.000	0.000	0.000	0.000
237	B	368	LYS	1	0.775	0.888	54.683	-0.004	-0.004	0.000	0.000	0.000	0.000
238	B	369	ILE	0	0.050	0.012	60.404	0.001	0.001	0.000	0.000	0.000	0.000
239	B	370	GLY	0	-0.004	0.001	61.136	0.001	0.001	0.000	0.000	0.000	0.000
240	B	371	ILE	0	0.002	-0.010	57.123	0.001	0.001	0.000	0.000	0.000	0.000
241	B	372	PHE	0	0.039	0.018	60.087	0.001	0.001	0.000	0.000	0.000	0.000
242	B	373	GLN	0	0.009	-0.012	62.884	0.001	0.001	0.000	0.000	0.000	0.000
243	B	374	HIS	0	-0.088	-0.060	60.050	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	375	ILE	0	0.029	0.011	59.045	0.000	0.000	0.000	0.000	0.000	0.000
245	B	376	ILE	0	0.009	0.014	63.050	0.000	0.000	0.000	0.000	0.000	0.000
246	B	377	ARG	1	0.916	0.960	64.094	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	378	ARG	1	0.840	0.916	59.705	-0.016	-0.016	0.000	0.000	0.000	0.000
248	B	379	GLU	-1	-0.896	-0.943	64.971	0.013	0.013	0.000	0.000	0.000	0.000
249	B	380	ILE	0	-0.061	-0.030	67.478	0.000	0.000	0.000	0.000	0.000	0.000
250	B	381	ALA	0	-0.029	-0.020	67.783	0.000	0.000	0.000	0.000	0.000	0.000
251	B	382	ASP	-1	-0.849	-0.915	66.829	0.015	0.015	0.000	0.000	0.000	0.000
252	B	383	ALA	0	0.027	0.014	68.874	0.000	0.000	0.000	0.000	0.000	0.000
253	B	384	ALA	0	-0.032	-0.013	72.180	0.000	0.000	0.000	0.000	0.000	0.000
254	B	385	ALA	0	-0.030	-0.007	70.125	0.000	0.000	0.000	0.000	0.000	0.000
255	B	386	HIS	0	-0.068	-0.020	68.164	0.000	0.000	0.000	0.000	0.000	0.000
256	B	387	HIS	1	0.817	0.903	73.392	-0.012	-0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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