FMO DATABASE

FMODB ID: 1NVJZ

Calculation Name: 3TOJ-A-Xray372

Preferred Name: MLL1/ASH2L/RBBP5/WDR5 complex

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 3TOJ

Chain ID: A

ChEMBL ID: CHEMBL3137282

UniProt ID: Q9UBL3

Base Structure: X-ray

Registration Date: 2023-09-23

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	201
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2309815.00927
FMO2-HF: Nuclear repulsion	2230771.127147
FMO2-HF: Total energy	-79043.882123
FMO2-MP2: Total energy	-79274.647047

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:275:SER)

Summations of interaction energy for fragment #1(A:275:SER)

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.
-11.975	-9.073	5.96	-3.807	-5.056	0.027

Interaction energy analysis for fragmet #1(A:275:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : -0.005

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	277	ASP	-1	-0.923	-0.970	2.066	-9.256	-6.766	5.930	-3.745	-4.675	0.025
4	A	278	LEU	0	-0.035	-0.040	3.743	-2.318	-1.906	0.030	-0.062	-0.381	0.002
5	A	279	TYR	0	-0.041	-0.014	4.863	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	280	ARG	1	0.925	1.002	6.007	-0.676	-0.676	0.000	0.000	0.000	0.000
7	A	281	ALA	0	0.019	0.018	9.404	-0.159	-0.159	0.000	0.000	0.000	0.000
8	A	282	CYS	0	-0.014	-0.008	12.650	0.016	0.016	0.000	0.000	0.000	0.000
9	A	283	LEU	0	-0.013	0.006	14.752	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	284	TYR	0	-0.036	-0.031	18.132	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	285	GLU	-1	-0.908	-0.929	20.399	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	286	ARG	1	0.948	0.957	24.038	0.004	0.004	0.000	0.000	0.000	0.000
13	A	287	VAL	0	-0.007	0.015	25.329	0.001	0.001	0.000	0.000	0.000	0.000
14	A	288	LEU	0	-0.028	-0.021	27.998	0.002	0.002	0.000	0.000	0.000	0.000
15	A	289	LEU	0	0.015	0.005	31.764	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	290	ALA	0	-0.014	0.007	34.433	0.004	0.004	0.000	0.000	0.000	0.000
17	A	291	LEU	0	0.011	0.002	34.746	0.002	0.002	0.000	0.000	0.000	0.000
18	A	292	HIS	0	0.028	-0.002	36.549	0.001	0.001	0.000	0.000	0.000	0.000
19	A	293	ASP	-1	-0.820	-0.884	36.904	-0.045	-0.045	0.000	0.000	0.000	0.000
20	A	294	ARG	1	0.926	0.937	38.896	0.019	0.019	0.000	0.000	0.000	0.000
21	A	295	ALA	0	-0.005	0.008	41.575	0.002	0.002	0.000	0.000	0.000	0.000
22	A	296	PRO	0	-0.037	-0.020	45.167	0.000	0.000	0.000	0.000	0.000	0.000
23	A	297	GLN	0	0.030	-0.002	46.650	0.002	0.002	0.000	0.000	0.000	0.000
24	A	298	LEU	0	-0.059	-0.009	43.449	0.000	0.000	0.000	0.000	0.000	0.000
25	A	299	LYS	1	0.883	0.954	45.558	0.024	0.024	0.000	0.000	0.000	0.000
26	A	300	ILE	0	-0.033	-0.023	39.066	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	301	SER	0	0.005	-0.006	38.919	0.002	0.002	0.000	0.000	0.000	0.000
28	A	302	ASP	-1	-0.847	-0.941	39.305	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	303	ASP	-1	-0.904	-0.936	34.953	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	304	ARG	1	0.839	0.916	34.455	0.020	0.020	0.000	0.000	0.000	0.000
31	A	305	LEU	0	0.005	0.004	32.087	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	306	THR	0	0.035	0.027	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	307	VAL	0	-0.039	-0.017	39.948	0.003	0.003	0.000	0.000	0.000	0.000
34	A	308	VAL	0	0.020	0.014	42.580	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	309	GLY	0	0.005	0.002	46.359	0.001	0.001	0.000	0.000	0.000	0.000
36	A	310	GLU	-1	-0.812	-0.923	48.473	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	311	LYS	1	0.863	0.924	51.550	0.020	0.020	0.000	0.000	0.000	0.000
38	A	312	GLY	0	0.029	0.016	53.076	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	313	TYR	0	-0.029	-0.025	48.045	0.000	0.000	0.000	0.000	0.000	0.000
40	A	314	SER	0	-0.011	0.015	47.495	0.001	0.001	0.000	0.000	0.000	0.000
41	A	315	MET	0	-0.048	-0.024	41.229	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	316	VAL	0	0.014	0.010	38.261	0.003	0.003	0.000	0.000	0.000	0.000
43	A	317	ARG	1	0.806	0.892	35.691	0.047	0.047	0.000	0.000	0.000	0.000
44	A	318	ALA	0	-0.004	-0.001	31.814	0.004	0.004	0.000	0.000	0.000	0.000
45	A	319	SER	0	-0.011	-0.046	29.135	0.001	0.001	0.000	0.000	0.000	0.000
46	A	320	HIS	0	0.013	0.039	25.258	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	321	GLY	0	-0.008	-0.010	28.588	0.000	0.000	0.000	0.000	0.000	0.000
48	A	322	VAL	0	-0.022	-0.015	25.872	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	323	ARG	1	0.924	0.951	26.718	0.116	0.116	0.000	0.000	0.000	0.000
50	A	324	LYS	1	0.983	1.000	20.663	0.230	0.230	0.000	0.000	0.000	0.000
51	A	325	GLY	0	-0.003	0.014	24.123	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	326	ALA	0	0.016	0.009	24.736	0.017	0.017	0.000	0.000	0.000	0.000
53	A	327	TRP	0	-0.034	-0.027	21.437	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	328	TYR	0	0.023	0.002	27.172	0.010	0.010	0.000	0.000	0.000	0.000
55	A	329	PHE	0	-0.022	-0.012	28.560	0.000	0.000	0.000	0.000	0.000	0.000
56	A	330	GLU	-1	-0.755	-0.876	31.139	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	331	ILE	0	-0.007	-0.007	34.063	0.004	0.004	0.000	0.000	0.000	0.000
58	A	332	THR	0	-0.014	0.009	37.381	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	333	VAL	0	-0.025	-0.010	39.718	0.003	0.003	0.000	0.000	0.000	0.000
60	A	334	ASP	-1	-0.789	-0.856	41.813	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	335	GLU	-1	-0.944	-0.980	44.411	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	336	MET	0	-0.082	-0.042	47.299	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	337	PRO	0	0.057	0.043	50.131	0.000	0.000	0.000	0.000	0.000	0.000
64	A	338	PRO	0	0.028	0.013	53.872	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	339	ASP	-1	-0.882	-0.942	56.619	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	340	THR	0	-0.001	0.001	51.631	0.000	0.000	0.000	0.000	0.000	0.000
67	A	341	ALA	0	-0.056	-0.043	50.260	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	342	ALA	0	0.047	0.028	44.853	0.001	0.001	0.000	0.000	0.000	0.000
69	A	343	ARG	1	0.813	0.917	45.285	0.045	0.045	0.000	0.000	0.000	0.000
70	A	344	LEU	0	0.052	0.041	40.117	0.001	0.001	0.000	0.000	0.000	0.000
71	A	345	GLY	0	0.046	0.001	38.329	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	346	TRP	0	0.047	0.039	30.408	0.000	0.000	0.000	0.000	0.000	0.000
73	A	347	SER	0	-0.014	-0.048	36.405	0.005	0.005	0.000	0.000	0.000	0.000
74	A	348	GLN	0	0.013	0.023	35.998	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	349	PRO	0	0.035	0.012	34.860	0.004	0.004	0.000	0.000	0.000	0.000
76	A	350	LEU	0	-0.014	-0.003	37.598	0.003	0.003	0.000	0.000	0.000	0.000
77	A	351	GLY	0	-0.018	0.017	40.420	0.002	0.002	0.000	0.000	0.000	0.000
78	A	352	ASN	0	0.035	0.021	42.238	0.003	0.003	0.000	0.000	0.000	0.000
79	A	353	LEU	0	0.032	0.009	41.052	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	354	GLN	0	-0.019	0.000	44.996	0.001	0.001	0.000	0.000	0.000	0.000
81	A	355	ALA	0	0.021	0.012	47.524	0.001	0.001	0.000	0.000	0.000	0.000
82	A	356	PRO	0	-0.063	-0.026	47.087	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	357	LEU	0	0.073	0.037	40.163	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	358	GLY	0	-0.003	0.001	44.033	0.000	0.000	0.000	0.000	0.000	0.000
85	A	359	TYR	0	-0.042	-0.013	45.238	0.001	0.001	0.000	0.000	0.000	0.000
86	A	360	ASP	-1	-0.756	-0.870	44.645	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	361	LYS	1	0.926	0.955	41.906	0.061	0.061	0.000	0.000	0.000	0.000
88	A	362	PHE	0	-0.004	-0.001	40.734	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	363	SER	0	0.042	0.037	39.892	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	364	TYR	0	0.021	0.031	38.907	0.001	0.001	0.000	0.000	0.000	0.000
91	A	365	SER	0	-0.054	-0.048	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	366	TRP	0	0.054	0.030	40.220	0.000	0.000	0.000	0.000	0.000	0.000
93	A	367	ARG	1	0.836	0.914	43.970	0.046	0.046	0.000	0.000	0.000	0.000
94	A	368	SER	0	0.083	0.058	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	369	LYS	1	0.993	0.984	48.004	0.036	0.036	0.000	0.000	0.000	0.000
96	A	370	LYS	1	0.899	0.922	51.151	0.039	0.039	0.000	0.000	0.000	0.000
97	A	371	GLY	0	0.100	0.086	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	372	THR	0	-0.061	-0.022	47.682	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	373	LYS	1	0.908	0.966	44.688	0.070	0.070	0.000	0.000	0.000	0.000
100	A	374	PHE	0	-0.035	-0.034	45.649	0.003	0.003	0.000	0.000	0.000	0.000
101	A	375	HIS	0	0.031	0.016	42.869	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	376	GLN	0	-0.037	-0.010	45.612	0.004	0.004	0.000	0.000	0.000	0.000
103	A	377	SER	0	-0.033	-0.043	48.192	0.002	0.002	0.000	0.000	0.000	0.000
104	A	378	ILE	0	-0.035	-0.008	49.813	0.002	0.002	0.000	0.000	0.000	0.000
105	A	379	GLY	0	-0.029	-0.015	49.547	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	380	LYS	1	0.930	0.953	48.451	0.060	0.060	0.000	0.000	0.000	0.000
107	A	381	HIS	0	0.028	0.000	49.583	0.001	0.001	0.000	0.000	0.000	0.000
108	A	382	TYR	0	-0.047	-0.058	40.844	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	383	SER	0	0.074	0.046	45.240	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	384	SER	0	-0.023	-0.004	47.395	0.002	0.002	0.000	0.000	0.000	0.000
111	A	385	GLY	0	-0.009	-0.013	47.729	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	386	TYR	0	-0.031	-0.010	44.377	0.000	0.000	0.000	0.000	0.000	0.000
113	A	387	GLY	0	-0.001	-0.022	46.716	0.002	0.002	0.000	0.000	0.000	0.000
114	A	388	GLN	0	0.055	0.028	46.129	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	389	GLY	0	-0.003	0.001	44.532	0.000	0.000	0.000	0.000	0.000	0.000
116	A	390	ASP	-1	-0.851	-0.916	43.035	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	391	VAL	0	-0.015	-0.011	36.407	0.001	0.001	0.000	0.000	0.000	0.000
118	A	392	LEU	0	-0.061	-0.036	38.756	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	393	GLY	0	0.052	0.014	34.936	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	394	PHE	0	-0.041	-0.035	33.922	0.004	0.004	0.000	0.000	0.000	0.000
121	A	395	TYR	0	0.065	0.029	28.782	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	396	ILE	0	-0.037	-0.006	30.035	0.008	0.008	0.000	0.000	0.000	0.000
123	A	397	ASN	0	0.053	0.016	28.269	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	398	LEU	0	-0.026	-0.007	28.649	0.011	0.011	0.000	0.000	0.000	0.000
125	A	399	PRO	0	0.001	-0.001	27.397	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	400	GLU	-1	-0.851	-0.933	22.781	-0.230	-0.230	0.000	0.000	0.000	0.000
127	A	401	ASP	-1	-0.897	-0.958	27.620	-0.149	-0.149	0.000	0.000	0.000	0.000
128	A	402	THR	0	-0.056	-0.029	24.045	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	403	ILE	0	-0.003	-0.001	20.544	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	404	SER	0	-0.006	-0.008	23.865	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	405	GLY	0	0.002	0.018	27.162	0.007	0.007	0.000	0.000	0.000	0.000
132	A	406	ARG	1	0.913	0.925	29.449	0.185	0.185	0.000	0.000	0.000	0.000
133	A	443	GLY	0	-0.011	0.003	31.070	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	444	SER	0	-0.047	0.001	32.075	0.005	0.005	0.000	0.000	0.000	0.000
135	A	445	SER	0	0.051	0.027	32.981	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	446	GLU	-1	-0.941	-0.973	33.560	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	447	ILE	0	-0.021	-0.008	34.128	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	448	ILE	0	-0.022	-0.007	34.179	0.005	0.005	0.000	0.000	0.000	0.000
139	A	449	PHE	0	-0.001	0.006	36.034	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	450	TYR	0	-0.024	-0.016	33.598	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	451	LYS	1	0.905	0.945	37.995	0.060	0.060	0.000	0.000	0.000	0.000
142	A	452	ASN	0	-0.015	-0.002	38.973	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	453	GLY	0	0.055	0.018	35.805	0.000	0.000	0.000	0.000	0.000	0.000
144	A	454	VAL	0	-0.050	-0.015	36.695	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	455	ASN	0	0.021	0.022	35.834	0.009	0.009	0.000	0.000	0.000	0.000
146	A	456	GLN	0	-0.067	-0.047	38.381	0.007	0.007	0.000	0.000	0.000	0.000
147	A	457	GLY	0	0.035	0.029	39.797	0.004	0.004	0.000	0.000	0.000	0.000
148	A	458	VAL	0	0.029	0.026	37.615	0.001	0.001	0.000	0.000	0.000	0.000
149	A	459	ALA	0	-0.053	-0.011	39.873	0.005	0.005	0.000	0.000	0.000	0.000
150	A	460	TYR	0	-0.024	-0.028	39.816	0.007	0.007	0.000	0.000	0.000	0.000
151	A	461	LYS	1	0.990	1.001	38.219	0.090	0.090	0.000	0.000	0.000	0.000
152	A	462	ASP	-1	-0.881	-0.937	37.556	-0.096	-0.096	0.000	0.000	0.000	0.000
153	A	463	ILE	0	-0.051	-0.017	34.737	0.006	0.006	0.000	0.000	0.000	0.000
154	A	464	PHE	0	-0.014	-0.017	37.467	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	465	GLU	-1	-0.792	-0.880	32.277	-0.114	-0.114	0.000	0.000	0.000	0.000
156	A	466	GLY	0	-0.027	-0.016	33.260	0.008	0.008	0.000	0.000	0.000	0.000
157	A	467	VAL	0	-0.060	-0.026	29.659	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	468	TYR	0	-0.027	-0.054	31.401	0.012	0.012	0.000	0.000	0.000	0.000
159	A	469	PHE	0	0.009	0.000	31.370	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	470	PRO	0	0.019	0.023	31.194	0.003	0.003	0.000	0.000	0.000	0.000
161	A	471	ALA	0	0.001	-0.009	34.171	0.005	0.005	0.000	0.000	0.000	0.000
162	A	472	ILE	0	0.032	0.020	37.834	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	473	SER	0	-0.033	-0.011	40.751	0.003	0.003	0.000	0.000	0.000	0.000
164	A	474	LEU	0	0.034	0.001	44.060	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	475	TYR	0	-0.049	-0.023	47.122	0.002	0.002	0.000	0.000	0.000	0.000
166	A	476	LYS	1	0.884	0.918	50.924	0.026	0.026	0.000	0.000	0.000	0.000
167	A	477	SER	0	-0.045	-0.017	50.665	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	478	CYS	0	-0.033	0.016	48.263	0.000	0.000	0.000	0.000	0.000	0.000
169	A	479	THR	0	0.037	0.003	44.087	0.001	0.001	0.000	0.000	0.000	0.000
170	A	480	VAL	0	-0.057	-0.025	40.765	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	481	SER	0	0.054	-0.008	37.850	0.003	0.003	0.000	0.000	0.000	0.000
172	A	482	ILE	0	-0.076	-0.032	33.540	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	483	ASN	0	0.021	0.007	30.216	0.002	0.002	0.000	0.000	0.000	0.000
174	A	484	PHE	0	0.033	-0.011	28.175	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	485	GLY	0	0.032	0.042	26.430	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	486	PRO	0	0.003	-0.019	22.525	0.010	0.010	0.000	0.000	0.000	0.000
177	A	487	CYS	0	-0.028	-0.019	24.623	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	488	PHE	0	-0.015	0.007	26.461	0.008	0.008	0.000	0.000	0.000	0.000
179	A	489	LYS	1	0.935	0.965	29.885	0.065	0.065	0.000	0.000	0.000	0.000
180	A	490	TYR	0	-0.079	-0.052	33.153	0.003	0.003	0.000	0.000	0.000	0.000
181	A	491	PRO	0	0.015	0.018	28.005	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	492	PRO	0	-0.017	0.000	29.206	0.002	0.002	0.000	0.000	0.000	0.000
183	A	493	LYS	1	0.948	0.958	29.297	0.100	0.100	0.000	0.000	0.000	0.000
184	A	494	ASP	-1	-0.851	-0.919	30.029	-0.134	-0.134	0.000	0.000	0.000	0.000
185	A	495	LEU	0	-0.009	0.007	29.111	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	496	THR	0	-0.006	0.003	23.525	0.003	0.003	0.000	0.000	0.000	0.000
187	A	497	TYR	0	-0.013	-0.021	24.133	0.011	0.011	0.000	0.000	0.000	0.000
188	A	498	ARG	1	0.927	0.979	17.271	0.244	0.244	0.000	0.000	0.000	0.000
189	A	499	PRO	0	0.019	0.013	21.757	0.017	0.017	0.000	0.000	0.000	0.000
190	A	500	MET	0	0.024	0.007	23.889	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	501	SER	0	0.042	0.027	23.194	0.002	0.002	0.000	0.000	0.000	0.000
192	A	502	ASP	-1	-0.861	-0.935	19.741	-0.207	-0.207	0.000	0.000	0.000	0.000
193	A	503	MET	0	-0.107	-0.058	20.318	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	504	GLY	0	0.025	0.028	22.335	0.006	0.006	0.000	0.000	0.000	0.000
195	A	505	TRP	0	-0.067	-0.029	16.498	0.021	0.021	0.000	0.000	0.000	0.000
196	A	506	GLY	0	0.031	0.015	17.949	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	507	ALA	0	-0.035	-0.020	15.642	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	508	VAL	0	0.007	-0.005	9.449	0.011	0.011	0.000	0.000	0.000	0.000
199	A	509	VAL	0	-0.024	-0.012	12.882	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	510	GLU	-1	-0.970	-0.984	11.179	0.439	0.439	0.000	0.000	0.000	0.000
201	A	511	HIS	0	-0.010	-0.004	8.938	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:275:SER)