FMO DATABASE

FMODB ID: 9MY72

Calculation Name: 1K1B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K1B

Chain ID: A

ChEMBL ID:

UniProt ID: P20749

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:

Apendix: None

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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2462808.643123
FMO2-HF: Nuclear repulsion	2376596.884201
FMO2-HF: Total energy	-86211.758922
FMO2-MP2: Total energy	-86462.150755

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:125:GLU)

Summations of interaction energy for fragment #1(A:125:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.89499999999999	2.357	0.037	-1.452	-1.837	0.002

Interaction energy analysis for fragmet #1(A:125:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.959 / q_NPA : -0.988

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	127	GLY	0	-0.015	0.000	3.518	2.546	4.561	0.011	-1.017	-1.009	0.002
4	A	128	ASP	-1	-0.915	-0.959	3.426	35.187	36.086	0.023	-0.213	-0.709	0.001
5	A	129	THR	0	-0.031	-0.020	3.638	-1.522	-1.305	0.004	-0.187	-0.034	-0.001
6	A	130	PRO	0	0.027	0.010	5.259	-3.341	-3.341	0.000	0.000	0.000	0.000
7	A	131	LEU	0	-0.004	0.005	8.380	-2.080	-2.080	0.000	0.000	0.000	0.000
8	A	132	HIS	0	0.034	0.007	8.904	-0.940	-0.940	0.000	0.000	0.000	0.000
9	A	133	ILE	0	0.003	0.009	10.077	-1.469	-1.469	0.000	0.000	0.000	0.000
10	A	134	ALA	0	-0.009	-0.007	12.300	-1.264	-1.264	0.000	0.000	0.000	0.000
11	A	135	VAL	0	-0.041	-0.025	14.058	-1.140	-1.140	0.000	0.000	0.000	0.000
12	A	136	VAL	0	0.028	0.013	15.114	-0.833	-0.833	0.000	0.000	0.000	0.000
13	A	137	GLN	0	-0.063	-0.031	15.544	-0.729	-0.729	0.000	0.000	0.000	0.000
14	A	138	GLY	0	0.030	0.022	18.311	-0.570	-0.570	0.000	0.000	0.000	0.000
15	A	139	ASN	0	-0.022	-0.002	17.391	-0.860	-0.860	0.000	0.000	0.000	0.000
16	A	140	LEU	0	0.042	0.015	18.226	0.597	0.597	0.000	0.000	0.000	0.000
17	A	141	PRO	0	0.004	-0.010	19.490	0.303	0.303	0.000	0.000	0.000	0.000
18	A	142	ALA	0	-0.040	-0.017	15.287	0.367	0.367	0.000	0.000	0.000	0.000
19	A	143	VAL	0	0.039	0.023	14.883	0.830	0.830	0.000	0.000	0.000	0.000
20	A	144	HIS	0	0.017	0.013	15.652	0.798	0.798	0.000	0.000	0.000	0.000
21	A	145	ARG	1	0.968	0.997	15.890	-15.582	-15.582	0.000	0.000	0.000	0.000
22	A	146	LEU	0	-0.002	-0.002	10.174	0.587	0.587	0.000	0.000	0.000	0.000
23	A	147	VAL	0	0.035	0.020	12.537	0.937	0.937	0.000	0.000	0.000	0.000
24	A	148	ASN	0	-0.030	-0.019	14.649	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	149	LEU	0	-0.020	-0.014	12.080	0.085	0.085	0.000	0.000	0.000	0.000
26	A	150	PHE	0	-0.045	-0.029	6.671	1.749	1.749	0.000	0.000	0.000	0.000
27	A	151	GLN	0	0.015	0.008	11.825	0.188	0.188	0.000	0.000	0.000	0.000
28	A	152	GLN	0	-0.048	-0.028	15.312	-0.384	-0.384	0.000	0.000	0.000	0.000
29	A	153	GLY	0	-0.023	-0.002	12.127	-0.204	-0.204	0.000	0.000	0.000	0.000
30	A	154	GLY	0	-0.028	-0.009	12.269	1.135	1.135	0.000	0.000	0.000	0.000
31	A	155	ARG	1	0.874	0.944	4.137	-35.175	-35.054	-0.001	-0.035	-0.085	0.000
32	A	156	GLU	-1	-0.806	-0.905	11.195	15.882	15.882	0.000	0.000	0.000	0.000
33	A	157	LEU	0	-0.028	-0.022	10.715	1.495	1.495	0.000	0.000	0.000	0.000
34	A	158	ASP	-1	-0.820	-0.914	12.274	15.415	15.415	0.000	0.000	0.000	0.000
35	A	159	ILE	0	-0.067	-0.022	7.014	0.190	0.190	0.000	0.000	0.000	0.000
36	A	160	TYR	0	-0.035	-0.054	9.855	-0.345	-0.345	0.000	0.000	0.000	0.000
37	A	161	ASN	0	0.034	0.023	8.244	1.350	1.350	0.000	0.000	0.000	0.000
38	A	162	ASN	0	-0.006	-0.036	8.094	-1.088	-1.088	0.000	0.000	0.000	0.000
39	A	163	LEU	0	-0.072	-0.021	10.954	-1.027	-1.027	0.000	0.000	0.000	0.000
40	A	164	ARG	1	0.828	0.900	12.872	-15.423	-15.423	0.000	0.000	0.000	0.000
41	A	165	GLN	0	0.069	0.037	13.147	-0.326	-0.326	0.000	0.000	0.000	0.000
42	A	166	THR	0	-0.004	-0.008	12.170	1.133	1.133	0.000	0.000	0.000	0.000
43	A	167	PRO	0	0.029	0.002	11.306	-0.680	-0.680	0.000	0.000	0.000	0.000
44	A	168	LEU	0	0.025	0.018	13.919	-0.702	-0.702	0.000	0.000	0.000	0.000
45	A	169	HIS	0	0.000	-0.010	16.562	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	170	LEU	0	0.030	0.019	13.233	-0.490	-0.490	0.000	0.000	0.000	0.000
47	A	171	ALA	0	-0.010	0.010	17.272	-0.427	-0.427	0.000	0.000	0.000	0.000
48	A	172	VAL	0	-0.040	-0.016	19.433	-0.567	-0.567	0.000	0.000	0.000	0.000
49	A	173	ILE	0	-0.011	0.004	18.680	-0.334	-0.334	0.000	0.000	0.000	0.000
50	A	174	THR	0	-0.038	-0.029	19.238	-0.234	-0.234	0.000	0.000	0.000	0.000
51	A	175	THR	0	-0.079	-0.048	21.927	-0.471	-0.471	0.000	0.000	0.000	0.000
52	A	176	LEU	0	0.009	0.011	19.953	-0.294	-0.294	0.000	0.000	0.000	0.000
53	A	177	PRO	0	0.043	0.010	23.265	0.264	0.264	0.000	0.000	0.000	0.000
54	A	178	SER	0	-0.003	-0.018	24.927	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	179	VAL	0	0.021	0.008	18.573	0.136	0.136	0.000	0.000	0.000	0.000
56	A	180	VAL	0	0.016	0.014	20.551	0.380	0.380	0.000	0.000	0.000	0.000
57	A	181	ARG	1	0.827	0.908	22.245	-9.359	-9.359	0.000	0.000	0.000	0.000
58	A	182	LEU	0	-0.033	0.007	18.590	0.040	0.040	0.000	0.000	0.000	0.000
59	A	183	LEU	0	0.015	-0.003	15.615	0.255	0.255	0.000	0.000	0.000	0.000
60	A	184	VAL	0	0.012	0.017	19.074	0.222	0.222	0.000	0.000	0.000	0.000
61	A	185	THR	0	-0.080	-0.053	21.710	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	186	ALA	0	-0.053	-0.018	18.260	-0.070	-0.070	0.000	0.000	0.000	0.000
63	A	187	GLY	0	0.013	-0.002	18.974	0.500	0.500	0.000	0.000	0.000	0.000
64	A	188	ALA	0	-0.036	0.001	16.963	0.044	0.044	0.000	0.000	0.000	0.000
65	A	189	SER	0	0.060	0.015	18.317	-0.917	-0.917	0.000	0.000	0.000	0.000
66	A	190	PRO	0	-0.001	-0.019	20.245	0.202	0.202	0.000	0.000	0.000	0.000
67	A	191	MET	0	0.004	0.023	22.807	-0.199	-0.199	0.000	0.000	0.000	0.000
68	A	192	ALA	0	0.019	0.027	17.393	0.062	0.062	0.000	0.000	0.000	0.000
69	A	193	LEU	0	-0.018	0.007	19.187	-0.283	-0.283	0.000	0.000	0.000	0.000
70	A	194	ASP	-1	-0.742	-0.878	17.710	13.422	13.422	0.000	0.000	0.000	0.000
71	A	195	ARG	1	0.871	0.961	17.905	-13.388	-13.388	0.000	0.000	0.000	0.000
72	A	196	HIS	0	-0.004	-0.020	19.099	-0.256	-0.256	0.000	0.000	0.000	0.000
73	A	197	GLY	0	0.019	0.007	21.768	-0.519	-0.519	0.000	0.000	0.000	0.000
74	A	198	GLN	0	-0.032	-0.030	22.450	-0.541	-0.541	0.000	0.000	0.000	0.000
75	A	199	THR	0	0.050	0.002	21.812	0.480	0.480	0.000	0.000	0.000	0.000
76	A	200	ALA	0	0.017	0.001	21.399	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	201	ALA	0	0.053	0.016	22.893	-0.199	-0.199	0.000	0.000	0.000	0.000
78	A	202	HIS	0	0.001	0.029	25.592	0.053	0.053	0.000	0.000	0.000	0.000
79	A	203	LEU	0	0.026	0.022	20.395	-0.173	-0.173	0.000	0.000	0.000	0.000
80	A	204	ALA	0	0.013	0.000	24.902	-0.136	-0.136	0.000	0.000	0.000	0.000
81	A	205	CYS	0	-0.071	-0.023	26.972	-0.358	-0.358	0.000	0.000	0.000	0.000
82	A	206	GLU	-1	-0.869	-0.930	25.575	10.550	10.550	0.000	0.000	0.000	0.000
83	A	207	HIS	0	-0.063	-0.035	24.026	0.054	0.054	0.000	0.000	0.000	0.000
84	A	208	ARG	1	0.852	0.930	28.099	-8.491	-8.491	0.000	0.000	0.000	0.000
85	A	209	SER	0	0.064	0.037	28.031	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	210	PRO	0	0.046	0.005	29.815	0.157	0.157	0.000	0.000	0.000	0.000
87	A	211	THR	0	-0.031	-0.003	29.872	0.032	0.032	0.000	0.000	0.000	0.000
88	A	212	CYS	0	-0.012	0.007	25.495	0.192	0.192	0.000	0.000	0.000	0.000
89	A	213	LEU	0	0.050	0.025	27.208	0.163	0.163	0.000	0.000	0.000	0.000
90	A	214	ARG	1	0.843	0.913	29.284	-7.891	-7.891	0.000	0.000	0.000	0.000
91	A	215	ALA	0	-0.014	-0.007	26.639	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	216	LEU	0	-0.001	0.012	23.237	0.137	0.137	0.000	0.000	0.000	0.000
93	A	217	LEU	0	0.016	-0.002	26.917	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	218	ASP	-1	-0.824	-0.877	30.361	8.303	8.303	0.000	0.000	0.000	0.000
95	A	219	SER	0	-0.063	-0.056	26.315	-0.109	-0.109	0.000	0.000	0.000	0.000
96	A	220	ALA	0	0.002	0.016	26.359	0.290	0.290	0.000	0.000	0.000	0.000
97	A	221	ALA	0	0.022	0.028	26.936	-0.340	-0.340	0.000	0.000	0.000	0.000
98	A	222	PRO	0	0.016	-0.005	28.882	0.066	0.066	0.000	0.000	0.000	0.000
99	A	223	GLY	0	0.016	0.015	30.951	0.053	0.053	0.000	0.000	0.000	0.000
100	A	224	THR	0	-0.068	-0.044	25.296	0.238	0.238	0.000	0.000	0.000	0.000
101	A	225	LEU	0	-0.029	-0.031	25.866	0.386	0.386	0.000	0.000	0.000	0.000
102	A	226	ASP	-1	-0.844	-0.932	28.084	8.525	8.525	0.000	0.000	0.000	0.000
103	A	227	LEU	0	-0.018	-0.019	29.516	0.266	0.266	0.000	0.000	0.000	0.000
104	A	228	GLU	-1	-0.809	-0.903	31.887	7.936	7.936	0.000	0.000	0.000	0.000
105	A	229	ALA	0	0.022	0.019	27.535	0.032	0.032	0.000	0.000	0.000	0.000
106	A	230	ARG	1	0.721	0.842	29.382	-8.318	-8.318	0.000	0.000	0.000	0.000
107	A	231	ASN	0	0.029	0.023	26.570	0.011	0.011	0.000	0.000	0.000	0.000
108	A	232	TYR	0	-0.008	-0.005	21.927	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	233	ASP	-1	-0.883	-0.905	27.841	9.239	9.239	0.000	0.000	0.000	0.000
110	A	234	GLY	0	0.007	-0.007	30.657	-0.330	-0.330	0.000	0.000	0.000	0.000
111	A	235	LEU	0	-0.026	-0.011	31.440	-0.258	-0.258	0.000	0.000	0.000	0.000
112	A	236	THR	0	0.085	0.037	30.989	0.314	0.314	0.000	0.000	0.000	0.000
113	A	237	ALA	0	0.029	-0.001	29.934	0.048	0.048	0.000	0.000	0.000	0.000
114	A	238	LEU	0	0.047	0.019	31.367	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	239	HIS	0	0.027	0.022	34.274	0.082	0.082	0.000	0.000	0.000	0.000
116	A	240	VAL	0	-0.021	-0.002	29.515	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	241	ALA	0	0.015	0.009	32.835	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	242	VAL	0	0.014	0.002	34.403	-0.120	-0.120	0.000	0.000	0.000	0.000
119	A	243	ASN	0	0.013	0.013	35.352	-0.283	-0.283	0.000	0.000	0.000	0.000
120	A	244	THR	0	-0.067	-0.028	32.082	0.039	0.039	0.000	0.000	0.000	0.000
121	A	245	GLU	-1	-0.812	-0.890	35.409	7.059	7.059	0.000	0.000	0.000	0.000
122	A	246	CYS	0	-0.090	-0.007	35.260	-0.060	-0.060	0.000	0.000	0.000	0.000
123	A	247	GLN	0	0.013	-0.018	37.269	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	248	GLU	-1	-0.809	-0.904	36.751	7.408	7.408	0.000	0.000	0.000	0.000
125	A	249	THR	0	-0.021	-0.032	32.210	0.095	0.095	0.000	0.000	0.000	0.000
126	A	250	VAL	0	0.011	0.005	35.137	0.029	0.029	0.000	0.000	0.000	0.000
127	A	251	GLN	0	-0.035	-0.021	37.778	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	252	LEU	0	-0.032	-0.008	32.994	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	253	LEU	0	0.005	-0.009	32.091	0.070	0.070	0.000	0.000	0.000	0.000
130	A	254	LEU	0	-0.006	0.011	35.859	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	255	GLU	-1	-0.844	-0.910	38.331	7.326	7.326	0.000	0.000	0.000	0.000
132	A	256	ARG	1	0.754	0.856	33.709	-8.159	-8.159	0.000	0.000	0.000	0.000
133	A	257	GLY	0	0.003	0.016	36.247	0.142	0.142	0.000	0.000	0.000	0.000
134	A	258	ALA	0	-0.024	-0.010	35.573	0.028	0.028	0.000	0.000	0.000	0.000
135	A	259	ASP	-1	-0.870	-0.935	37.159	6.863	6.863	0.000	0.000	0.000	0.000
136	A	260	ILE	0	-0.017	-0.016	39.513	0.096	0.096	0.000	0.000	0.000	0.000
137	A	261	ASP	-1	-0.831	-0.902	41.802	6.379	6.379	0.000	0.000	0.000	0.000
138	A	262	ALA	0	0.011	0.014	37.555	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	263	VAL	0	-0.007	-0.004	39.443	0.044	0.044	0.000	0.000	0.000	0.000
140	A	264	ASP	-1	-0.772	-0.833	35.860	7.793	7.793	0.000	0.000	0.000	0.000
141	A	265	ILE	0	0.019	-0.004	34.687	-0.159	-0.159	0.000	0.000	0.000	0.000
142	A	266	LYS	1	0.833	0.922	32.344	-8.944	-8.944	0.000	0.000	0.000	0.000
143	A	267	SER	0	-0.087	-0.073	37.318	-0.171	-0.171	0.000	0.000	0.000	0.000
144	A	268	GLY	0	0.038	0.017	40.053	-0.201	-0.201	0.000	0.000	0.000	0.000
145	A	269	ARG	1	0.772	0.857	40.867	-7.031	-7.031	0.000	0.000	0.000	0.000
146	A	270	SER	0	0.062	0.019	40.742	0.178	0.178	0.000	0.000	0.000	0.000
147	A	271	PRO	0	0.020	0.007	38.904	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	272	LEU	0	0.042	0.030	41.099	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	273	ILE	0	-0.011	-0.022	44.433	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	274	HIS	0	-0.018	-0.016	38.075	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	275	ALA	0	0.033	0.028	42.114	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	276	VAL	0	-0.045	-0.035	43.572	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	277	GLU	-1	-0.852	-0.885	44.218	6.397	6.397	0.000	0.000	0.000	0.000
154	A	278	ASN	0	0.001	0.001	39.595	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	279	ASN	0	-0.098	-0.061	43.606	-0.121	-0.121	0.000	0.000	0.000	0.000
156	A	280	SER	0	0.002	-0.016	43.130	-0.136	-0.136	0.000	0.000	0.000	0.000
157	A	281	LEU	0	-0.027	-0.025	45.660	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	282	SER	0	0.023	0.010	44.807	-0.101	-0.101	0.000	0.000	0.000	0.000
159	A	283	MET	0	0.027	0.031	40.896	0.014	0.014	0.000	0.000	0.000	0.000
160	A	284	VAL	0	-0.005	-0.006	44.084	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	285	GLN	0	-0.047	-0.039	47.147	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	286	LEU	0	0.006	0.022	41.697	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	287	LEU	0	0.027	0.010	41.272	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	288	LEU	0	-0.022	-0.020	45.267	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	289	GLN	0	-0.069	-0.025	48.028	0.000	0.000	0.000	0.000	0.000	0.000
166	A	290	HIS	0	-0.055	-0.034	43.806	0.030	0.030	0.000	0.000	0.000	0.000
167	A	291	GLY	0	-0.002	0.004	46.443	0.055	0.055	0.000	0.000	0.000	0.000
168	A	292	ALA	0	-0.026	-0.003	45.744	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	293	ASN	0	0.022	-0.006	47.283	-0.255	-0.255	0.000	0.000	0.000	0.000
170	A	294	VAL	0	-0.020	-0.016	49.333	0.055	0.055	0.000	0.000	0.000	0.000
171	A	295	ASN	0	-0.041	-0.009	51.571	-0.042	-0.042	0.000	0.000	0.000	0.000
172	A	296	ALA	0	0.018	0.021	47.037	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	297	GLN	0	-0.084	-0.071	48.683	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	298	MET	0	0.011	0.020	45.495	0.151	0.151	0.000	0.000	0.000	0.000
175	A	299	TYR	0	-0.017	-0.026	40.410	-0.181	-0.181	0.000	0.000	0.000	0.000
176	A	300	SER	0	0.007	0.013	47.345	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	301	GLY	0	0.062	0.031	50.389	-0.144	-0.144	0.000	0.000	0.000	0.000
178	A	302	SER	0	-0.024	-0.015	50.840	-0.129	-0.129	0.000	0.000	0.000	0.000
179	A	303	SER	0	0.064	0.019	50.216	0.110	0.110	0.000	0.000	0.000	0.000
180	A	304	ALA	0	0.074	0.035	49.070	0.004	0.004	0.000	0.000	0.000	0.000
181	A	305	LEU	0	0.023	0.007	50.324	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	306	HIS	0	0.001	0.013	52.923	0.018	0.018	0.000	0.000	0.000	0.000
183	A	307	SER	0	-0.002	-0.022	48.538	-0.080	-0.080	0.000	0.000	0.000	0.000
184	A	308	ALA	0	-0.007	-0.004	51.270	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	309	SER	0	-0.039	-0.043	52.788	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	310	GLY	0	0.065	0.028	55.108	-0.068	-0.068	0.000	0.000	0.000	0.000
187	A	311	ARG	1	0.848	0.928	46.029	-6.308	-6.308	0.000	0.000	0.000	0.000
188	A	312	GLY	0	-0.002	0.003	53.652	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	313	LEU	0	-0.015	0.008	49.795	-0.061	-0.061	0.000	0.000	0.000	0.000
190	A	314	LEU	0	0.001	-0.017	54.193	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	315	PRO	0	0.001	-0.005	53.319	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	316	LEU	0	0.062	0.058	48.628	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	317	VAL	0	0.019	0.010	53.078	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	318	ARG	1	0.920	0.954	56.154	-5.092	-5.092	0.000	0.000	0.000	0.000
195	A	319	THR	0	0.017	0.012	51.827	-0.054	-0.054	0.000	0.000	0.000	0.000
196	A	320	LEU	0	0.024	0.023	50.804	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	321	VAL	0	0.023	0.005	54.762	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	322	ARG	1	0.867	0.923	57.914	-4.950	-4.950	0.000	0.000	0.000	0.000
199	A	323	SER	0	-0.002	0.002	54.071	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	324	GLY	0	0.007	0.016	55.921	0.037	0.037	0.000	0.000	0.000	0.000
201	A	325	ALA	0	-0.045	-0.025	55.302	0.012	0.012	0.000	0.000	0.000	0.000
202	A	326	ASP	-1	-0.782	-0.869	56.723	4.963	4.963	0.000	0.000	0.000	0.000
203	A	327	SER	0	-0.041	-0.030	58.466	0.047	0.047	0.000	0.000	0.000	0.000
204	A	328	SER	0	-0.102	-0.087	60.683	-0.059	-0.059	0.000	0.000	0.000	0.000
205	A	329	LEU	0	0.047	0.024	54.173	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	330	LYS	1	0.809	0.875	58.064	-4.869	-4.869	0.000	0.000	0.000	0.000
207	A	331	ASN	0	-0.041	-0.016	54.406	0.003	0.003	0.000	0.000	0.000	0.000
208	A	332	CYS	0	-0.048	-0.044	53.345	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	333	HIS	0	-0.063	-0.030	55.807	-0.061	-0.061	0.000	0.000	0.000	0.000
210	A	334	ASN	0	0.025	0.006	57.898	-0.155	-0.155	0.000	0.000	0.000	0.000
211	A	335	ASP	-1	-0.770	-0.843	58.070	5.116	5.116	0.000	0.000	0.000	0.000
212	A	336	THR	0	0.014	0.014	58.659	0.072	0.072	0.000	0.000	0.000	0.000
213	A	337	PRO	0	0.021	0.000	56.557	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	338	LEU	0	-0.022	0.006	58.613	0.004	0.004	0.000	0.000	0.000	0.000
215	A	339	MET	0	-0.046	-0.004	61.673	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	340	VAL	0	0.029	0.028	56.398	0.003	0.003	0.000	0.000	0.000	0.000
217	A	341	ALA	0	-0.033	-0.012	58.887	0.059	0.059	0.000	0.000	0.000	0.000
218	A	342	ARG	1	0.884	0.950	54.475	-5.538	-5.538	0.000	0.000	0.000	0.000
219	A	343	SER	0	-0.003	-0.012	59.952	-0.063	-0.063	0.000	0.000	0.000	0.000
220	A	344	ARG	1	0.984	0.973	63.063	-4.447	-4.447	0.000	0.000	0.000	0.000
221	A	345	ARG	1	0.942	0.974	62.512	-4.772	-4.772	0.000	0.000	0.000	0.000
222	A	346	VAL	0	-0.016	0.008	59.039	0.012	0.012	0.000	0.000	0.000	0.000
223	A	347	ILE	0	0.067	0.031	61.572	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	348	ASP	-1	-0.854	-0.931	64.478	4.477	4.477	0.000	0.000	0.000	0.000
225	A	349	ILE	0	-0.090	-0.038	60.087	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	350	LEU	0	-0.003	0.003	59.161	0.004	0.004	0.000	0.000	0.000	0.000
227	A	351	ARG	1	0.877	0.950	63.226	-4.391	-4.391	0.000	0.000	0.000	0.000
228	A	352	GLY	0	-0.031	0.001	66.355	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:125:GLU)