FMO DATABASE

FMODB ID: M9VMZ

Calculation Name: 4J0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q06506

Base Structure: X-ray

Registration Date: 2023-09-26

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	371
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6570059.875106
FMO2-HF: Nuclear repulsion	6423787.633014
FMO2-HF: Total energy	-146272.242092
FMO2-MP2: Total energy	-146702.968405

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(A:130:GLY)

Summations of interaction energy for fragment #1(A:130:GLY)

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.
-4.833	0.036999999999999	1.808	-3.234	-3.443	-0.019

Interaction energy analysis for fragmet #1(A:130:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.028

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	A	132	VAL	0	0.007	-0.003	3.800	-0.823	0.924	-0.026	-1.011	-0.709	0.003
4	A	133	PHE	0	-0.026	-0.006	5.028	0.338	0.338	0.000	0.000	0.000	0.000
5	A	134	ARG	1	0.835	0.935	8.326	-0.233	-0.233	0.000	0.000	0.000	0.000
6	A	135	TYR	0	0.027	0.014	10.513	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	136	PHE	0	0.029	-0.007	12.944	0.007	0.007	0.000	0.000	0.000	0.000
8	A	137	GLY	0	-0.015	-0.012	16.654	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	138	ASP	-1	-0.807	-0.911	18.468	0.090	0.090	0.000	0.000	0.000	0.000
10	A	139	LYS	1	0.884	0.950	18.862	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	140	LEU	0	-0.032	0.000	18.908	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	141	LEU	0	0.046	0.028	22.639	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	142	ILE	0	-0.022	-0.022	22.701	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	143	SER	0	0.003	-0.005	26.602	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	144	GLU	-1	-0.955	-0.967	29.568	0.033	0.033	0.000	0.000	0.000	0.000
16	A	145	ALA	0	0.011	0.021	27.516	0.000	0.000	0.000	0.000	0.000	0.000
17	A	146	LYS	1	0.909	0.966	29.087	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	147	GLN	0	0.072	0.030	29.782	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	148	SER	0	-0.099	-0.045	31.252	0.002	0.002	0.000	0.000	0.000	0.000
20	A	149	PHE	0	0.065	0.025	32.032	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	150	THR	0	-0.023	-0.045	32.676	0.004	0.004	0.000	0.000	0.000	0.000
22	A	151	ARG	1	0.971	1.009	34.787	0.021	0.021	0.000	0.000	0.000	0.000
23	A	152	VAL	0	0.001	0.013	34.111	0.001	0.001	0.000	0.000	0.000	0.000
24	A	153	GLY	0	-0.046	-0.023	37.434	0.001	0.001	0.000	0.000	0.000	0.000
25	A	154	GLU	-1	-0.894	-0.954	34.864	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	155	ASN	0	-0.020	-0.004	38.611	0.002	0.002	0.000	0.000	0.000	0.000
27	A	156	ASN	0	0.028	-0.009	35.301	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	157	LEU	0	0.030	0.014	30.556	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	158	THR	0	-0.037	-0.037	29.786	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	159	CYS	0	0.019	0.020	24.291	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	160	ILE	0	-0.042	-0.019	23.545	0.010	0.010	0.000	0.000	0.000	0.000
32	A	161	SER	0	-0.021	0.011	20.511	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	162	CYS	0	-0.022	-0.023	19.979	0.016	0.016	0.000	0.000	0.000	0.000
34	A	163	PHE	0	-0.009	0.004	19.090	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	164	GLN	0	0.049	0.004	15.638	0.030	0.030	0.000	0.000	0.000	0.000
36	A	165	PRO	0	0.021	0.033	15.533	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	184	ARG	1	0.947	0.970	23.598	0.019	0.019	0.000	0.000	0.000	0.000
38	A	185	LEU	0	0.043	0.030	20.352	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	186	PHE	0	-0.013	-0.018	23.008	0.004	0.004	0.000	0.000	0.000	0.000
40	A	187	ALA	0	0.011	0.017	23.298	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	188	TYR	0	0.020	-0.002	23.863	0.010	0.010	0.000	0.000	0.000	0.000
42	A	189	THR	0	0.032	0.006	26.286	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	190	VAL	0	0.031	0.024	28.112	0.004	0.004	0.000	0.000	0.000	0.000
44	A	191	SER	0	0.017	0.009	30.734	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	192	LYS	1	0.899	0.938	33.722	0.068	0.068	0.000	0.000	0.000	0.000
46	A	193	ASP	-1	-0.850	-0.925	35.988	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	194	LEU	0	-0.051	-0.017	35.979	0.003	0.003	0.000	0.000	0.000	0.000
48	A	195	GLN	0	-0.082	-0.031	35.382	0.003	0.003	0.000	0.000	0.000	0.000
49	A	196	LEU	0	0.044	0.030	28.933	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	197	THR	0	-0.044	-0.035	31.360	0.006	0.006	0.000	0.000	0.000	0.000
51	A	198	LYS	1	0.931	0.991	28.051	0.043	0.043	0.000	0.000	0.000	0.000
52	A	199	TYR	0	-0.023	-0.030	28.761	0.008	0.008	0.000	0.000	0.000	0.000
53	A	200	ASP	-1	-0.849	-0.936	27.974	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	201	ILE	0	-0.017	-0.024	22.907	0.002	0.002	0.000	0.000	0.000	0.000
55	A	202	THR	0	0.019	0.007	25.447	0.003	0.003	0.000	0.000	0.000	0.000
56	A	203	ASP	-1	-0.870	-0.933	26.506	0.013	0.013	0.000	0.000	0.000	0.000
57	A	204	PHE	0	-0.015	-0.023	22.080	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	205	SER	0	-0.032	0.013	28.189	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	206	LYS	1	0.938	0.971	31.691	0.000	0.000	0.000	0.000	0.000	0.000
60	A	207	ARG	1	0.930	0.972	31.239	0.016	0.016	0.000	0.000	0.000	0.000
61	A	208	PRO	0	0.013	-0.003	28.836	0.002	0.002	0.000	0.000	0.000	0.000
62	A	209	LYS	1	0.956	0.983	30.974	0.012	0.012	0.000	0.000	0.000	0.000
63	A	210	LYS	1	0.989	0.998	32.422	0.032	0.032	0.000	0.000	0.000	0.000
64	A	211	LEU	0	-0.066	-0.019	30.272	0.003	0.003	0.000	0.000	0.000	0.000
65	A	212	LYS	1	0.975	0.982	33.825	0.039	0.039	0.000	0.000	0.000	0.000
66	A	213	TYR	0	-0.036	-0.019	33.978	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	214	ALA	0	0.052	0.037	34.834	0.002	0.002	0.000	0.000	0.000	0.000
68	A	215	LYS	1	0.916	0.969	36.048	0.041	0.041	0.000	0.000	0.000	0.000
69	A	216	GLY	0	-0.005	0.010	38.159	0.001	0.001	0.000	0.000	0.000	0.000
70	A	217	GLY	0	0.005	-0.018	39.130	0.003	0.003	0.000	0.000	0.000	0.000
71	A	218	ALA	0	0.050	0.014	41.988	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	219	LYS	1	0.945	0.964	44.112	0.037	0.037	0.000	0.000	0.000	0.000
73	A	220	TYR	0	-0.022	0.020	40.040	0.000	0.000	0.000	0.000	0.000	0.000
74	A	221	ILE	0	0.011	0.029	41.187	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	222	PRO	0	-0.001	0.016	40.301	0.002	0.002	0.000	0.000	0.000	0.000
76	A	230	ASN	0	-0.113	-0.072	35.156	0.002	0.002	0.000	0.000	0.000	0.000
77	A	231	THR	0	0.070	0.015	36.408	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	232	THR	0	-0.014	-0.014	37.553	0.000	0.000	0.000	0.000	0.000	0.000
79	A	233	GLU	-1	-0.907	-0.958	36.332	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	234	GLY	0	0.034	-0.001	36.836	0.003	0.003	0.000	0.000	0.000	0.000
81	A	235	HIS	0	-0.027	0.044	31.748	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	236	TYR	0	-0.008	-0.030	36.648	0.004	0.004	0.000	0.000	0.000	0.000
83	A	237	ASP	-1	-0.831	-0.909	36.884	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	238	GLU	-1	-0.890	-0.954	34.911	-0.074	-0.074	0.000	0.000	0.000	0.000
85	A	239	ILE	0	-0.025	0.005	29.922	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	240	LEU	0	-0.024	-0.001	29.098	0.001	0.001	0.000	0.000	0.000	0.000
87	A	241	THR	0	-0.036	-0.034	23.608	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	242	VAL	0	0.014	-0.009	24.602	0.007	0.007	0.000	0.000	0.000	0.000
89	A	243	ALA	0	0.000	-0.002	19.908	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	244	ALA	0	-0.013	-0.018	20.648	0.009	0.009	0.000	0.000	0.000	0.000
91	A	245	SER	0	-0.020	0.003	19.252	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	246	PRO	0	-0.011	-0.022	14.988	0.017	0.017	0.000	0.000	0.000	0.000
93	A	247	ASP	-1	-0.831	-0.916	17.154	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	248	GLY	0	-0.029	-0.005	19.594	0.016	0.016	0.000	0.000	0.000	0.000
95	A	249	LYS	1	0.937	1.005	22.295	0.076	0.076	0.000	0.000	0.000	0.000
96	A	250	TYR	0	0.037	-0.006	23.495	0.009	0.009	0.000	0.000	0.000	0.000
97	A	251	VAL	0	-0.018	0.000	23.490	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	252	VAL	0	0.005	0.007	22.998	0.007	0.007	0.000	0.000	0.000	0.000
99	A	253	THR	0	-0.023	-0.065	25.271	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	254	GLY	0	0.070	0.019	27.792	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	255	GLY	0	0.008	-0.003	28.848	0.000	0.000	0.000	0.000	0.000	0.000
102	A	256	ARG	1	0.933	0.977	31.058	0.079	0.079	0.000	0.000	0.000	0.000
103	A	257	ASP	-1	-0.783	-0.884	34.090	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	258	ARG	1	0.884	0.949	32.234	0.080	0.080	0.000	0.000	0.000	0.000
105	A	259	LYS	1	0.851	0.937	32.046	0.072	0.072	0.000	0.000	0.000	0.000
106	A	260	LEU	0	0.002	0.016	24.757	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	261	ILE	0	-0.020	-0.013	29.021	0.006	0.006	0.000	0.000	0.000	0.000
108	A	262	VAL	0	0.008	0.008	26.413	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	263	TRP	0	0.015	-0.006	28.374	0.011	0.011	0.000	0.000	0.000	0.000
110	A	264	SER	0	0.035	0.017	28.101	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	265	THR	0	-0.075	-0.066	25.130	0.005	0.005	0.000	0.000	0.000	0.000
112	A	266	GLU	-1	-0.959	-0.975	28.563	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	267	SER	0	0.014	0.032	31.370	0.002	0.002	0.000	0.000	0.000	0.000
114	A	268	LEU	0	-0.065	-0.031	30.554	0.002	0.002	0.000	0.000	0.000	0.000
115	A	269	SER	0	-0.015	-0.032	33.030	0.001	0.001	0.000	0.000	0.000	0.000
116	A	270	PRO	0	-0.005	-0.004	32.722	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	271	VAL	0	0.035	0.019	29.577	0.003	0.003	0.000	0.000	0.000	0.000
118	A	272	LYS	1	0.936	0.975	29.709	0.081	0.081	0.000	0.000	0.000	0.000
119	A	273	VAL	0	0.007	0.020	31.035	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	274	ILE	0	-0.025	-0.012	27.175	0.002	0.002	0.000	0.000	0.000	0.000
121	A	275	PRO	0	0.017	0.012	30.316	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	276	THR	0	-0.005	-0.013	28.811	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	277	LYS	1	0.905	0.951	30.918	0.102	0.102	0.000	0.000	0.000	0.000
124	A	278	ASP	-1	-0.781	-0.873	32.997	-0.094	-0.094	0.000	0.000	0.000	0.000
125	A	279	ARG	1	0.935	0.958	34.812	0.071	0.071	0.000	0.000	0.000	0.000
126	A	280	ARG	1	0.941	0.947	34.246	0.081	0.081	0.000	0.000	0.000	0.000
127	A	281	GLY	0	0.013	0.030	31.162	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	282	GLU	-1	-0.929	-0.971	31.239	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	283	VAL	0	-0.003	-0.004	25.807	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	284	LEU	0	0.005	-0.008	26.154	0.008	0.008	0.000	0.000	0.000	0.000
131	A	285	SER	0	-0.037	-0.019	21.265	0.002	0.002	0.000	0.000	0.000	0.000
132	A	286	LEU	0	-0.025	0.004	20.933	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	287	ALA	0	-0.016	-0.010	15.499	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	288	PHE	0	0.007	0.011	15.893	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	289	ARG	1	0.829	0.903	9.145	0.512	0.512	0.000	0.000	0.000	0.000
136	A	290	LYS	1	0.845	0.894	9.446	0.454	0.454	0.000	0.000	0.000	0.000
137	A	291	ASN	0	-0.029	-0.021	10.573	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	292	SER	0	0.046	0.039	12.663	0.010	0.010	0.000	0.000	0.000	0.000
139	A	293	ASP	-1	-0.752	-0.880	14.813	-0.160	-0.160	0.000	0.000	0.000	0.000
140	A	294	GLN	0	0.024	0.017	14.444	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	295	LEU	0	-0.037	-0.009	16.345	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	296	TYR	0	0.006	-0.007	13.203	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	297	ALA	0	0.038	0.006	18.878	0.005	0.005	0.000	0.000	0.000	0.000
144	A	298	SER	0	0.013	0.017	21.276	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	299	CYS	0	-0.047	-0.018	23.007	0.015	0.015	0.000	0.000	0.000	0.000
146	A	300	ALA	0	0.054	0.022	26.765	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	301	ASP	-1	-0.794	-0.900	29.435	-0.122	-0.122	0.000	0.000	0.000	0.000
148	A	302	PHE	0	-0.038	-0.020	27.628	0.002	0.002	0.000	0.000	0.000	0.000
149	A	303	LYS	1	0.891	0.970	25.783	0.114	0.114	0.000	0.000	0.000	0.000
150	A	304	ILE	0	-0.009	-0.003	19.402	0.000	0.000	0.000	0.000	0.000	0.000
151	A	305	ARG	1	0.805	0.896	22.794	0.133	0.133	0.000	0.000	0.000	0.000
152	A	306	THR	0	0.039	0.016	18.738	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	307	TYR	0	0.009	-0.008	20.443	0.021	0.021	0.000	0.000	0.000	0.000
154	A	308	SER	0	0.051	0.041	20.173	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	309	ILE	0	-0.013	-0.016	21.143	0.017	0.017	0.000	0.000	0.000	0.000
156	A	310	ASN	0	-0.086	-0.046	21.013	0.015	0.015	0.000	0.000	0.000	0.000
157	A	311	GLN	0	0.039	0.017	24.401	0.002	0.002	0.000	0.000	0.000	0.000
158	A	312	PHE	0	-0.073	-0.037	25.724	0.006	0.006	0.000	0.000	0.000	0.000
159	A	313	SER	0	0.009	0.012	25.896	0.003	0.003	0.000	0.000	0.000	0.000
160	A	314	GLN	0	-0.027	-0.033	25.173	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	315	LEU	0	-0.044	-0.008	20.129	0.007	0.007	0.000	0.000	0.000	0.000
162	A	316	GLU	-1	-0.869	-0.947	20.186	-0.228	-0.228	0.000	0.000	0.000	0.000
163	A	317	ILE	0	-0.085	-0.045	23.806	0.000	0.000	0.000	0.000	0.000	0.000
164	A	318	LEU	0	0.028	0.034	18.483	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	319	TYR	0	0.060	0.003	22.904	0.013	0.013	0.000	0.000	0.000	0.000
166	A	320	GLY	0	-0.023	-0.042	23.859	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	321	HIS	0	-0.032	0.033	21.948	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	322	HIS	0	-0.007	-0.009	25.862	0.008	0.008	0.000	0.000	0.000	0.000
169	A	323	ASP	-1	-0.813	-0.904	28.321	-0.101	-0.101	0.000	0.000	0.000	0.000
170	A	324	ILE	0	-0.065	-0.035	28.006	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	325	VAL	0	-0.019	-0.005	22.069	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	326	GLU	-1	-0.878	-0.949	24.670	-0.129	-0.129	0.000	0.000	0.000	0.000
173	A	327	ASP	-1	-0.838	-0.928	20.508	-0.213	-0.213	0.000	0.000	0.000	0.000
174	A	328	ILE	0	-0.015	-0.023	16.744	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	329	SER	0	-0.035	-0.005	13.932	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	330	ALA	0	0.045	0.017	11.390	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	331	LEU	0	0.000	0.002	6.592	0.087	0.087	0.000	0.000	0.000	0.000
178	A	332	ALA	0	0.103	0.069	5.584	0.145	0.145	0.000	0.000	0.000	0.000
179	A	333	MET	0	-0.003	0.021	4.523	-0.014	0.026	-0.001	-0.009	-0.030	0.000
180	A	334	GLU	-1	-0.898	-0.938	7.260	-0.301	-0.301	0.000	0.000	0.000	0.000
181	A	335	ARG	1	0.939	0.954	7.900	1.151	1.151	0.000	0.000	0.000	0.000
182	A	336	CYS	0	-0.042	-0.009	11.385	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	337	VAL	0	0.017	0.007	12.568	0.010	0.010	0.000	0.000	0.000	0.000
184	A	338	THR	0	-0.006	-0.034	14.877	0.016	0.016	0.000	0.000	0.000	0.000
185	A	339	VAL	0	-0.021	-0.016	18.634	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	340	GLY	0	0.021	0.009	21.540	0.006	0.006	0.000	0.000	0.000	0.000
187	A	341	ALA	0	0.077	0.051	24.992	0.013	0.013	0.000	0.000	0.000	0.000
188	A	342	ARG	1	0.969	0.984	27.298	0.087	0.087	0.000	0.000	0.000	0.000
189	A	343	ASP	-1	-0.822	-0.883	25.929	-0.161	-0.161	0.000	0.000	0.000	0.000
190	A	344	ARG	1	0.884	0.960	26.423	0.099	0.099	0.000	0.000	0.000	0.000
191	A	345	THR	0	-0.062	-0.044	23.115	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	346	ALA	0	0.038	0.019	18.281	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	347	MET	0	-0.084	-0.039	18.499	0.007	0.007	0.000	0.000	0.000	0.000
194	A	348	LEU	0	-0.013	0.003	11.046	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	349	TRP	0	0.032	-0.017	14.836	0.027	0.027	0.000	0.000	0.000	0.000
196	A	350	LYS	1	0.873	0.934	11.642	0.454	0.454	0.000	0.000	0.000	0.000
197	A	351	ILE	0	0.061	0.016	13.682	0.032	0.032	0.000	0.000	0.000	0.000
198	A	352	PRO	0	0.008	0.020	12.364	0.028	0.028	0.000	0.000	0.000	0.000
199	A	353	ASP	-1	-0.936	-0.963	13.330	-0.455	-0.455	0.000	0.000	0.000	0.000
200	A	354	GLU	-1	-0.925	-0.945	16.346	-0.168	-0.168	0.000	0.000	0.000	0.000
201	A	355	THR	0	-0.042	-0.011	16.597	0.007	0.007	0.000	0.000	0.000	0.000
202	A	356	ARG	1	0.919	0.941	16.939	0.181	0.181	0.000	0.000	0.000	0.000
203	A	357	LEU	0	-0.038	-0.005	14.747	0.024	0.024	0.000	0.000	0.000	0.000
204	A	358	THR	0	0.033	0.015	17.726	0.003	0.003	0.000	0.000	0.000	0.000
205	A	359	PHE	0	-0.076	-0.025	15.023	0.010	0.010	0.000	0.000	0.000	0.000
206	A	360	ARG	1	0.955	0.974	20.710	0.153	0.153	0.000	0.000	0.000	0.000
207	A	361	GLY	0	0.036	0.033	24.206	0.001	0.001	0.000	0.000	0.000	0.000
208	A	362	GLY	0	-0.036	-0.030	25.921	0.005	0.005	0.000	0.000	0.000	0.000
209	A	363	ASP	-1	-0.917	-0.967	27.814	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	364	GLU	-1	-0.887	-0.942	30.828	-0.054	-0.054	0.000	0.000	0.000	0.000
211	A	365	PRO	0	0.045	0.006	34.493	0.002	0.002	0.000	0.000	0.000	0.000
212	A	366	GLN	0	0.068	0.041	35.692	0.006	0.006	0.000	0.000	0.000	0.000
213	A	367	LYS	1	0.941	0.974	34.677	0.062	0.062	0.000	0.000	0.000	0.000
214	A	368	LEU	0	-0.053	-0.036	30.199	0.002	0.002	0.000	0.000	0.000	0.000
215	A	369	LEU	0	0.049	0.024	34.036	0.002	0.002	0.000	0.000	0.000	0.000
216	A	370	ARG	1	0.981	0.984	37.094	0.045	0.045	0.000	0.000	0.000	0.000
217	A	371	ARG	1	0.893	0.948	29.690	0.056	0.056	0.000	0.000	0.000	0.000
218	A	372	TRP	0	0.010	-0.006	32.864	0.000	0.000	0.000	0.000	0.000	0.000
219	A	373	MET	0	0.000	-0.002	35.367	0.003	0.003	0.000	0.000	0.000	0.000
220	A	374	LYS	1	0.868	0.955	32.248	0.037	0.037	0.000	0.000	0.000	0.000
221	A	375	GLU	-1	-0.956	-0.956	34.944	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	396	PHE	0	-0.002	-0.021	33.621	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	397	PHE	0	0.032	0.024	33.347	0.001	0.001	0.000	0.000	0.000	0.000
224	A	398	CYS	0	-0.013	-0.015	32.997	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	399	GLU	-1	-0.795	-0.830	26.525	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	400	GLY	0	-0.041	-0.021	31.321	0.001	0.001	0.000	0.000	0.000	0.000
227	A	401	SER	0	-0.083	-0.107	28.681	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	402	ILE	0	-0.043	-0.015	22.452	0.000	0.000	0.000	0.000	0.000	0.000
229	A	403	ASP	-1	-0.769	-0.832	24.914	-0.125	-0.125	0.000	0.000	0.000	0.000
230	A	404	VAL	0	-0.076	-0.034	21.471	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	405	VAL	0	-0.022	-0.024	15.973	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	406	SER	0	-0.015	0.006	15.138	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	407	MET	0	-0.008	0.006	8.502	0.014	0.014	0.000	0.000	0.000	0.000
234	A	408	VAL	0	0.030	0.025	9.738	0.007	0.007	0.000	0.000	0.000	0.000
235	A	409	ASP	-1	-0.778	-0.883	4.974	-1.178	-1.102	-0.001	-0.017	-0.057	0.000
236	A	410	ASP	-1	-0.827	-0.918	2.460	-6.955	-4.762	1.765	-1.966	-1.992	-0.020
237	A	411	PHE	0	-0.095	-0.067	3.548	0.611	0.864	0.001	-0.051	-0.204	0.000
238	A	412	HIS	1	0.831	0.898	7.980	0.892	0.892	0.000	0.000	0.000	0.000
239	A	413	PHE	0	0.010	0.010	10.331	-0.102	-0.102	0.000	0.000	0.000	0.000
240	A	414	ILE	0	0.018	0.016	13.068	0.055	0.055	0.000	0.000	0.000	0.000
241	A	415	THR	0	0.066	0.028	16.552	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	416	GLY	0	-0.035	-0.024	19.777	0.016	0.016	0.000	0.000	0.000	0.000
243	A	417	SER	0	-0.035	-0.058	23.188	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	418	ASP	-1	-0.810	-0.915	26.521	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	419	ASN	0	-0.006	-0.028	28.987	0.002	0.002	0.000	0.000	0.000	0.000
246	A	420	GLY	0	0.022	0.004	28.920	0.006	0.006	0.000	0.000	0.000	0.000
247	A	421	ASN	0	-0.028	-0.024	25.779	0.009	0.009	0.000	0.000	0.000	0.000
248	A	422	ILE	0	0.040	0.028	20.772	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	423	CYS	0	-0.072	-0.021	21.003	0.019	0.019	0.000	0.000	0.000	0.000
250	A	424	LEU	0	0.054	0.040	14.059	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	425	TRP	0	0.018	-0.003	15.634	0.033	0.033	0.000	0.000	0.000	0.000
252	A	426	SER	0	-0.007	-0.018	12.997	-0.077	-0.077	0.000	0.000	0.000	0.000
253	A	427	LEU	0	0.022	0.002	9.434	0.053	0.053	0.000	0.000	0.000	0.000
254	A	428	ALA	0	-0.010	0.009	13.255	0.036	0.036	0.000	0.000	0.000	0.000
255	A	429	LYS	1	0.903	0.954	15.175	0.161	0.161	0.000	0.000	0.000	0.000
256	A	430	LYS	1	0.919	0.952	18.262	0.172	0.172	0.000	0.000	0.000	0.000
257	A	431	LYS	1	0.872	0.932	20.999	0.110	0.110	0.000	0.000	0.000	0.000
258	A	432	PRO	0	0.033	0.019	19.715	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	433	ILE	0	-0.115	-0.053	16.463	0.019	0.019	0.000	0.000	0.000	0.000
260	A	434	PHE	0	0.027	0.007	19.632	0.021	0.021	0.000	0.000	0.000	0.000
261	A	435	THR	0	-0.014	-0.027	21.289	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	436	GLU	-1	-0.911	-0.925	23.875	-0.036	-0.036	0.000	0.000	0.000	0.000
263	A	437	ARG	1	0.957	0.964	25.541	0.064	0.064	0.000	0.000	0.000	0.000
264	A	438	ILE	0	0.017	0.020	28.731	0.005	0.005	0.000	0.000	0.000	0.000
265	A	439	ALA	0	0.065	0.051	26.196	0.006	0.006	0.000	0.000	0.000	0.000
266	A	440	HIS	1	0.766	0.866	26.111	0.070	0.070	0.000	0.000	0.000	0.000
267	A	441	GLY	0	0.025	0.029	30.388	0.003	0.003	0.000	0.000	0.000	0.000
268	A	442	ILE	0	0.006	-0.011	33.657	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	443	LEU	0	-0.015	0.004	36.654	0.002	0.002	0.000	0.000	0.000	0.000
270	A	469	LEU	0	0.042	0.005	44.040	0.000	0.000	0.000	0.000	0.000	0.000
271	A	470	LEU	0	-0.029	-0.006	39.734	0.000	0.000	0.000	0.000	0.000	0.000
272	A	471	GLN	0	0.043	0.014	38.294	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	472	PRO	0	-0.015	0.008	32.934	0.003	0.003	0.000	0.000	0.000	0.000
274	A	473	PHE	0	-0.028	-0.013	31.968	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	474	TRP	0	0.036	0.018	29.999	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	475	ILE	0	-0.066	0.035	23.816	0.006	0.006	0.000	0.000	0.000	0.000
277	A	476	THR	0	-0.018	-0.020	26.604	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	477	SER	0	-0.013	-0.023	23.625	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	478	LEU	0	0.011	0.003	18.721	0.014	0.014	0.000	0.000	0.000	0.000
280	A	479	TYR	0	-0.039	-0.013	14.981	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	480	ALA	0	0.044	0.007	12.852	0.039	0.039	0.000	0.000	0.000	0.000
282	A	481	ILE	0	-0.025	0.007	12.128	-0.042	-0.042	0.000	0.000	0.000	0.000
283	A	482	PRO	0	0.023	0.002	8.436	0.000	0.000	0.000	0.000	0.000	0.000
284	A	483	TYR	0	-0.031	-0.023	3.474	0.053	0.614	0.070	-0.180	-0.451	-0.002
285	A	484	SER	0	-0.001	0.003	7.213	0.314	0.314	0.000	0.000	0.000	0.000
286	A	485	ASN	0	0.040	0.018	10.720	-0.073	-0.073	0.000	0.000	0.000	0.000
287	A	486	VAL	0	0.006	0.033	13.489	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	487	PHE	0	-0.016	-0.011	14.843	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	488	ILE	0	-0.001	-0.004	17.094	0.024	0.024	0.000	0.000	0.000	0.000
290	A	489	SER	0	0.063	0.044	20.411	-0.017	-0.017	0.000	0.000	0.000	0.000
291	A	490	GLY	0	-0.015	-0.022	22.989	0.014	0.014	0.000	0.000	0.000	0.000
292	A	491	SER	0	-0.003	-0.058	26.208	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	492	TRP	0	0.053	0.016	29.450	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	493	SER	0	0.032	0.029	32.034	0.002	0.002	0.000	0.000	0.000	0.000
295	A	494	GLY	0	-0.038	-0.017	33.100	0.004	0.004	0.000	0.000	0.000	0.000
296	A	495	SER	0	-0.057	-0.033	30.593	0.002	0.002	0.000	0.000	0.000	0.000
297	A	496	LEU	0	-0.017	-0.010	24.861	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	497	LYS	1	0.874	0.957	25.399	0.048	0.048	0.000	0.000	0.000	0.000
299	A	498	VAL	0	0.013	0.009	20.606	-0.014	-0.014	0.000	0.000	0.000	0.000
300	A	499	TRP	0	0.031	0.006	19.802	0.011	0.011	0.000	0.000	0.000	0.000
301	A	500	LYS	1	0.934	0.944	17.839	-0.099	-0.099	0.000	0.000	0.000	0.000
302	A	501	ILE	0	-0.071	-0.048	13.181	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	502	SER	0	-0.006	-0.015	16.324	0.025	0.025	0.000	0.000	0.000	0.000
304	A	503	ASP	-1	-0.780	-0.902	14.468	0.147	0.147	0.000	0.000	0.000	0.000
305	A	504	ASN	0	-0.018	-0.002	13.947	0.050	0.050	0.000	0.000	0.000	0.000
306	A	505	LEU	0	-0.088	-0.054	10.904	-0.052	-0.052	0.000	0.000	0.000	0.000
307	A	506	ARG	1	0.936	0.948	14.445	-0.058	-0.058	0.000	0.000	0.000	0.000
308	A	507	SER	0	0.009	0.006	17.704	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	508	PHE	0	-0.054	-0.015	18.037	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	509	GLU	-1	-0.879	-0.926	19.845	0.020	0.020	0.000	0.000	0.000	0.000
311	A	510	LEU	0	-0.031	-0.018	22.163	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	511	LEU	0	-0.003	0.006	19.886	0.008	0.008	0.000	0.000	0.000	0.000
313	A	512	GLY	0	0.034	0.007	24.144	0.007	0.007	0.000	0.000	0.000	0.000
314	A	513	GLU	-1	-0.880	-0.942	26.237	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	514	LEU	0	0.002	0.011	24.891	0.005	0.005	0.000	0.000	0.000	0.000
316	A	515	SER	0	0.058	0.006	29.043	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	516	GLY	0	-0.016	-0.002	32.057	0.000	0.000	0.000	0.000	0.000	0.000
318	A	517	ALA	0	-0.042	-0.011	29.799	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	518	LYS	1	0.939	0.975	31.819	0.022	0.022	0.000	0.000	0.000	0.000
320	A	519	GLY	0	0.051	0.033	34.231	0.000	0.000	0.000	0.000	0.000	0.000
321	A	520	VAL	0	0.049	0.017	31.402	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	521	VAL	0	-0.027	-0.006	26.271	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	522	THR	0	-0.013	0.011	27.959	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	523	LYS	1	0.977	0.989	19.812	0.172	0.172	0.000	0.000	0.000	0.000
325	A	524	ILE	0	0.020	0.020	20.691	0.014	0.014	0.000	0.000	0.000	0.000
326	A	525	GLN	0	-0.039	-0.029	18.064	-0.022	-0.022	0.000	0.000	0.000	0.000
327	A	526	VAL	0	0.018	0.004	17.053	0.015	0.015	0.000	0.000	0.000	0.000
328	A	527	VAL	0	-0.033	0.003	17.247	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	528	GLU	-1	-0.885	-0.952	14.479	0.051	0.051	0.000	0.000	0.000	0.000
330	A	529	SER	0	-0.015	0.002	18.875	0.000	0.000	0.000	0.000	0.000	0.000
331	A	530	GLY	0	0.082	0.039	20.888	0.008	0.008	0.000	0.000	0.000	0.000
332	A	531	LYS	1	0.822	0.887	21.520	-0.066	-0.066	0.000	0.000	0.000	0.000
333	A	532	HIS	0	0.132	0.071	24.737	0.009	0.009	0.000	0.000	0.000	0.000
334	A	533	GLY	0	0.012	0.023	26.880	0.001	0.001	0.000	0.000	0.000	0.000
335	A	534	LYS	1	0.878	0.939	21.731	-0.106	-0.106	0.000	0.000	0.000	0.000
336	A	535	GLU	-1	-0.855	-0.936	18.166	0.115	0.115	0.000	0.000	0.000	0.000
337	A	536	LYS	1	0.870	0.947	20.991	-0.047	-0.047	0.000	0.000	0.000	0.000
338	A	537	PHE	0	0.039	0.022	15.750	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	538	ARG	1	0.819	0.905	20.904	0.015	0.015	0.000	0.000	0.000	0.000
340	A	539	ILE	0	0.005	0.011	21.290	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	540	LEU	0	-0.040	-0.026	22.706	0.008	0.008	0.000	0.000	0.000	0.000
342	A	541	ALA	0	0.022	0.001	23.703	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	542	SER	0	-0.007	-0.014	26.145	0.007	0.007	0.000	0.000	0.000	0.000
344	A	543	ILE	0	-0.048	-0.017	28.577	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	544	ALA	0	-0.008	0.016	31.666	0.003	0.003	0.000	0.000	0.000	0.000
346	A	545	LYS	1	0.926	0.951	34.286	0.039	0.039	0.000	0.000	0.000	0.000
347	A	546	GLU	-1	-0.846	-0.912	36.022	-0.056	-0.056	0.000	0.000	0.000	0.000
348	A	547	HIS	0	0.080	0.037	29.585	0.001	0.001	0.000	0.000	0.000	0.000
349	A	548	ARG	1	0.870	0.935	25.503	0.135	0.135	0.000	0.000	0.000	0.000
350	A	549	LEU	0	-0.015	-0.003	28.354	0.003	0.003	0.000	0.000	0.000	0.000
351	A	550	GLY	0	0.039	0.025	32.449	0.002	0.002	0.000	0.000	0.000	0.000
352	A	551	ARG	1	0.922	0.977	32.616	0.081	0.081	0.000	0.000	0.000	0.000
353	A	552	TRP	0	0.042	0.009	35.589	0.001	0.001	0.000	0.000	0.000	0.000
354	A	553	ILE	0	-0.037	-0.015	34.125	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	554	ALA	0	0.019	0.023	38.398	0.002	0.002	0.000	0.000	0.000	0.000
356	A	555	ASN	0	-0.024	-0.025	40.156	0.000	0.000	0.000	0.000	0.000	0.000
357	A	556	VAL	0	0.049	0.048	36.739	0.000	0.000	0.000	0.000	0.000	0.000
358	A	557	SER	0	-0.004	-0.004	38.836	0.003	0.003	0.000	0.000	0.000	0.000
359	A	558	GLY	0	0.025	0.002	38.248	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	559	ALA	0	0.005	0.003	37.990	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	560	ARG	1	0.758	0.868	33.768	0.038	0.038	0.000	0.000	0.000	0.000
362	A	561	ASN	0	0.083	0.029	35.818	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	562	GLY	0	-0.015	-0.015	34.123	0.004	0.004	0.000	0.000	0.000	0.000
364	A	563	ILE	0	0.013	0.014	28.438	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	564	TYR	0	-0.029	-0.021	27.215	0.006	0.006	0.000	0.000	0.000	0.000
366	A	565	SER	0	0.037	0.006	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	566	ALA	0	-0.042	-0.014	25.707	0.004	0.004	0.000	0.000	0.000	0.000
368	A	567	VAL	0	-0.031	-0.010	25.167	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	568	ILE	0	0.010	-0.001	22.721	0.000	0.000	0.000	0.000	0.000	0.000
370	A	569	ASP	-1	-0.791	-0.891	23.315	0.048	0.048	0.000	0.000	0.000	0.000
371	A	570	GLN	0	0.001	0.011	20.411	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:130:GLY)