FMO DATABASE

FMODB ID: 89KJY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2315007.797555
FMO2-HF: Nuclear repulsion	2235963.336803
FMO2-HF: Total energy	-79044.460753
FMO2-MP2: Total energy	-79275.430561

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.
-32.792	-33.433	21.704	-12.293	-8.769	-0.026

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 : 0.027 / 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	-0.845	-0.916	1.694	-34.027	-35.609	21.663	-11.999	-8.083	-0.028
4	A	278	LEU	0	-0.020	-0.018	3.612	-0.518	0.206	0.042	-0.270	-0.495	0.002
5	A	279	TYR	0	-0.031	-0.007	4.654	0.294	0.511	-0.001	-0.024	-0.191	0.000
6	A	280	ARG	1	0.841	0.943	5.285	1.688	1.688	0.000	0.000	0.000	0.000
7	A	281	ALA	0	0.018	0.017	9.365	-0.106	-0.106	0.000	0.000	0.000	0.000
8	A	282	CYS	0	-0.020	-0.016	12.363	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	283	LEU	0	-0.013	0.006	14.602	0.042	0.042	0.000	0.000	0.000	0.000
10	A	284	TYR	0	-0.041	-0.035	17.969	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	285	GLU	-1	-0.904	-0.925	20.464	-0.179	-0.179	0.000	0.000	0.000	0.000
12	A	286	ARG	1	0.943	0.962	24.162	0.154	0.154	0.000	0.000	0.000	0.000
13	A	287	VAL	0	0.001	0.016	25.246	0.010	0.010	0.000	0.000	0.000	0.000
14	A	288	LEU	0	-0.032	-0.021	27.976	0.003	0.003	0.000	0.000	0.000	0.000
15	A	289	LEU	0	0.005	0.001	31.732	0.000	0.000	0.000	0.000	0.000	0.000
16	A	290	ALA	0	-0.015	0.001	34.717	0.000	0.000	0.000	0.000	0.000	0.000
17	A	291	LEU	0	0.035	0.021	34.710	0.005	0.005	0.000	0.000	0.000	0.000
18	A	292	HIS	0	0.021	-0.001	36.760	0.007	0.007	0.000	0.000	0.000	0.000
19	A	293	ASP	-1	-0.785	-0.841	37.009	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	294	ARG	1	0.898	0.913	39.000	0.080	0.080	0.000	0.000	0.000	0.000
21	A	295	ALA	0	0.011	0.010	41.752	0.003	0.003	0.000	0.000	0.000	0.000
22	A	296	PRO	0	-0.037	-0.015	45.179	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	297	GLN	0	0.041	0.008	46.892	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	298	LEU	0	-0.057	-0.019	43.736	0.001	0.001	0.000	0.000	0.000	0.000
25	A	299	LYS	1	0.845	0.915	45.020	0.061	0.061	0.000	0.000	0.000	0.000
26	A	300	ILE	0	-0.020	-0.022	39.073	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	301	SER	0	0.007	-0.017	38.404	0.002	0.002	0.000	0.000	0.000	0.000
28	A	302	ASP	-1	-0.869	-0.945	39.271	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	303	ASP	-1	-0.863	-0.913	34.821	-0.116	-0.116	0.000	0.000	0.000	0.000
30	A	304	ARG	1	0.803	0.906	34.208	0.093	0.093	0.000	0.000	0.000	0.000
31	A	305	LEU	0	0.012	0.008	31.812	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	306	THR	0	0.019	0.006	35.967	0.000	0.000	0.000	0.000	0.000	0.000
33	A	307	VAL	0	-0.044	-0.031	39.756	0.002	0.002	0.000	0.000	0.000	0.000
34	A	308	VAL	0	0.026	0.020	42.478	0.001	0.001	0.000	0.000	0.000	0.000
35	A	309	GLY	0	0.027	0.015	46.300	0.000	0.000	0.000	0.000	0.000	0.000
36	A	310	GLU	-1	-0.833	-0.893	48.500	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	311	LYS	1	0.905	0.935	51.539	0.050	0.050	0.000	0.000	0.000	0.000
38	A	312	GLY	0	0.040	0.030	53.655	0.000	0.000	0.000	0.000	0.000	0.000
39	A	313	TYR	0	-0.045	-0.040	48.053	0.000	0.000	0.000	0.000	0.000	0.000
40	A	314	SER	0	-0.019	0.014	47.851	0.000	0.000	0.000	0.000	0.000	0.000
41	A	315	MET	0	-0.061	-0.028	41.522	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	316	VAL	0	0.018	0.010	38.652	0.002	0.002	0.000	0.000	0.000	0.000
43	A	317	ARG	1	0.794	0.861	35.753	0.097	0.097	0.000	0.000	0.000	0.000
44	A	318	ALA	0	0.020	0.008	31.726	0.002	0.002	0.000	0.000	0.000	0.000
45	A	319	SER	0	-0.034	-0.040	29.346	0.006	0.006	0.000	0.000	0.000	0.000
46	A	320	HIS	0	0.015	0.013	26.054	0.004	0.004	0.000	0.000	0.000	0.000
47	A	321	GLY	0	0.003	-0.013	28.602	0.007	0.007	0.000	0.000	0.000	0.000
48	A	322	VAL	0	-0.019	-0.006	26.018	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	323	ARG	1	0.874	0.904	27.091	0.156	0.156	0.000	0.000	0.000	0.000
50	A	324	LYS	1	0.844	0.906	21.911	0.247	0.247	0.000	0.000	0.000	0.000
51	A	325	GLY	0	0.039	0.033	24.083	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	326	ALA	0	-0.001	0.002	24.655	0.017	0.017	0.000	0.000	0.000	0.000
53	A	327	TRP	0	-0.009	-0.020	22.028	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	328	TYR	0	0.011	-0.002	27.000	0.020	0.020	0.000	0.000	0.000	0.000
55	A	329	PHE	0	-0.019	-0.011	28.253	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	330	GLU	-1	-0.727	-0.861	30.884	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	331	ILE	0	-0.007	-0.013	33.937	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	332	THR	0	0.000	0.017	37.244	0.002	0.002	0.000	0.000	0.000	0.000
59	A	333	VAL	0	-0.033	-0.017	39.676	0.001	0.001	0.000	0.000	0.000	0.000
60	A	334	ASP	-1	-0.762	-0.869	41.549	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	335	GLU	-1	-0.929	-0.978	44.348	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	336	MET	0	-0.052	-0.025	46.885	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	337	PRO	0	0.074	0.054	50.101	0.002	0.002	0.000	0.000	0.000	0.000
64	A	338	PRO	0	0.024	0.011	53.867	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	339	ASP	-1	-0.809	-0.882	56.680	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	340	THR	0	0.006	-0.002	51.622	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	341	ALA	0	-0.051	-0.038	50.212	0.000	0.000	0.000	0.000	0.000	0.000
68	A	342	ALA	0	0.064	0.032	44.940	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	343	ARG	1	0.781	0.892	45.174	0.069	0.069	0.000	0.000	0.000	0.000
70	A	344	LEU	0	0.048	0.051	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	345	GLY	0	0.046	0.000	38.095	0.003	0.003	0.000	0.000	0.000	0.000
72	A	346	TRP	0	0.043	0.030	30.330	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	347	SER	0	-0.007	-0.033	36.466	0.010	0.010	0.000	0.000	0.000	0.000
74	A	348	GLN	0	0.024	0.026	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	349	PRO	0	0.033	0.013	35.136	0.005	0.005	0.000	0.000	0.000	0.000
76	A	350	LEU	0	-0.016	-0.002	37.865	0.003	0.003	0.000	0.000	0.000	0.000
77	A	351	GLY	0	-0.030	0.008	40.702	0.004	0.004	0.000	0.000	0.000	0.000
78	A	352	ASN	0	0.029	0.005	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	353	LEU	0	0.034	0.017	41.028	0.001	0.001	0.000	0.000	0.000	0.000
80	A	354	GLN	0	-0.045	-0.018	45.003	0.003	0.003	0.000	0.000	0.000	0.000
81	A	355	ALA	0	0.024	0.021	47.735	0.003	0.003	0.000	0.000	0.000	0.000
82	A	356	PRO	0	-0.048	-0.019	47.324	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	357	LEU	0	0.074	0.032	40.166	0.001	0.001	0.000	0.000	0.000	0.000
84	A	358	GLY	0	0.027	0.031	44.215	0.002	0.002	0.000	0.000	0.000	0.000
85	A	359	TYR	0	-0.027	-0.010	45.340	0.003	0.003	0.000	0.000	0.000	0.000
86	A	360	ASP	-1	-0.751	-0.856	44.383	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	361	LYS	1	0.870	0.941	40.324	0.082	0.082	0.000	0.000	0.000	0.000
88	A	362	PHE	0	-0.006	-0.004	40.917	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	363	SER	0	0.008	-0.007	40.083	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	364	TYR	0	0.005	0.019	39.131	0.004	0.004	0.000	0.000	0.000	0.000
91	A	365	SER	0	-0.061	-0.051	40.316	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	366	TRP	0	0.070	0.029	40.340	0.003	0.003	0.000	0.000	0.000	0.000
93	A	367	ARG	1	0.846	0.920	43.963	0.058	0.058	0.000	0.000	0.000	0.000
94	A	368	SER	0	0.036	0.036	47.161	0.001	0.001	0.000	0.000	0.000	0.000
95	A	369	LYS	1	0.996	0.980	47.993	0.052	0.052	0.000	0.000	0.000	0.000
96	A	370	LYS	1	0.937	0.951	51.318	0.048	0.048	0.000	0.000	0.000	0.000
97	A	371	GLY	0	0.099	0.076	47.368	0.001	0.001	0.000	0.000	0.000	0.000
98	A	372	THR	0	-0.071	-0.015	47.260	0.000	0.000	0.000	0.000	0.000	0.000
99	A	373	LYS	1	0.882	0.960	44.291	0.071	0.071	0.000	0.000	0.000	0.000
100	A	374	PHE	0	-0.034	-0.029	45.366	0.005	0.005	0.000	0.000	0.000	0.000
101	A	375	HIS	0	-0.002	0.002	42.903	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	376	GLN	0	-0.042	-0.016	45.832	0.006	0.006	0.000	0.000	0.000	0.000
103	A	377	SER	0	-0.010	-0.021	48.464	0.003	0.003	0.000	0.000	0.000	0.000
104	A	378	ILE	0	-0.048	-0.008	50.270	0.002	0.002	0.000	0.000	0.000	0.000
105	A	379	GLY	0	0.013	-0.001	49.493	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	380	LYS	1	0.909	0.941	48.475	0.062	0.062	0.000	0.000	0.000	0.000
107	A	381	HIS	0	0.046	0.012	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	382	TYR	0	-0.042	-0.054	40.398	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	383	SER	0	0.081	0.051	45.119	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	384	SER	0	0.011	0.009	47.267	0.003	0.003	0.000	0.000	0.000	0.000
111	A	385	GLY	0	-0.032	-0.018	47.589	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	386	TYR	0	-0.036	-0.023	44.246	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	387	GLY	0	0.025	-0.005	46.871	0.002	0.002	0.000	0.000	0.000	0.000
114	A	388	GLN	0	0.032	0.024	46.342	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	389	GLY	0	0.006	0.012	44.905	0.002	0.002	0.000	0.000	0.000	0.000
116	A	390	ASP	-1	-0.784	-0.878	43.178	-0.078	-0.078	0.000	0.000	0.000	0.000
117	A	391	VAL	0	-0.024	-0.016	36.712	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	392	LEU	0	-0.054	-0.024	38.689	0.002	0.002	0.000	0.000	0.000	0.000
119	A	393	GLY	0	0.053	0.025	34.853	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	394	PHE	0	-0.043	-0.032	33.729	0.010	0.010	0.000	0.000	0.000	0.000
121	A	395	TYR	0	0.031	0.005	28.310	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	396	ILE	0	-0.030	-0.005	30.021	0.011	0.011	0.000	0.000	0.000	0.000
123	A	397	ASN	0	0.028	0.002	28.823	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	398	LEU	0	-0.008	0.007	28.715	0.014	0.014	0.000	0.000	0.000	0.000
125	A	399	PRO	0	-0.004	-0.004	27.691	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	400	GLU	-1	-0.783	-0.868	23.933	-0.218	-0.218	0.000	0.000	0.000	0.000
127	A	401	ASP	-1	-0.884	-0.950	27.872	-0.116	-0.116	0.000	0.000	0.000	0.000
128	A	402	THR	0	-0.022	-0.015	24.472	0.005	0.005	0.000	0.000	0.000	0.000
129	A	403	ILE	0	-0.012	-0.003	20.756	0.003	0.003	0.000	0.000	0.000	0.000
130	A	404	SER	0	-0.006	-0.005	24.135	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	405	GLY	0	0.003	0.018	27.300	0.011	0.011	0.000	0.000	0.000	0.000
132	A	406	ARG	1	0.901	0.925	29.815	0.109	0.109	0.000	0.000	0.000	0.000
133	A	443	GLY	0	-0.016	0.005	31.162	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	444	SER	0	-0.031	-0.035	32.554	0.006	0.006	0.000	0.000	0.000	0.000
135	A	445	SER	0	0.031	0.026	33.117	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	446	GLU	-1	-0.891	-0.966	33.606	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	447	ILE	0	-0.027	-0.010	34.086	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	448	ILE	0	-0.011	0.003	34.104	0.008	0.008	0.000	0.000	0.000	0.000
139	A	449	PHE	0	0.011	0.004	35.829	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	450	TYR	0	-0.018	-0.026	33.570	0.002	0.002	0.000	0.000	0.000	0.000
141	A	451	LYS	1	0.786	0.880	37.915	0.074	0.074	0.000	0.000	0.000	0.000
142	A	452	ASN	0	-0.029	-0.027	39.284	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	453	GLY	0	0.044	0.023	36.094	0.001	0.001	0.000	0.000	0.000	0.000
144	A	454	VAL	0	-0.036	-0.007	36.829	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	455	ASN	0	0.023	0.007	35.732	0.004	0.004	0.000	0.000	0.000	0.000
146	A	456	GLN	0	-0.063	-0.045	38.370	0.009	0.009	0.000	0.000	0.000	0.000
147	A	457	GLY	0	0.041	0.033	39.642	0.005	0.005	0.000	0.000	0.000	0.000
148	A	458	VAL	0	0.020	0.017	37.687	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	459	ALA	0	-0.074	-0.019	39.628	0.006	0.006	0.000	0.000	0.000	0.000
150	A	460	TYR	0	-0.019	-0.029	39.703	0.008	0.008	0.000	0.000	0.000	0.000
151	A	461	LYS	1	0.844	0.908	38.163	0.078	0.078	0.000	0.000	0.000	0.000
152	A	462	ASP	-1	-0.816	-0.858	37.790	-0.080	-0.080	0.000	0.000	0.000	0.000
153	A	463	ILE	0	-0.020	0.008	34.745	0.004	0.004	0.000	0.000	0.000	0.000
154	A	464	PHE	0	0.008	-0.008	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	465	GLU	-1	-0.692	-0.820	32.613	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	466	GLY	0	-0.040	-0.021	33.585	0.008	0.008	0.000	0.000	0.000	0.000
157	A	467	VAL	0	-0.040	-0.014	29.715	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	468	TYR	0	-0.025	-0.051	31.719	0.013	0.013	0.000	0.000	0.000	0.000
159	A	469	PHE	0	0.024	0.009	31.503	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	470	PRO	0	0.009	0.013	31.177	0.009	0.009	0.000	0.000	0.000	0.000
161	A	471	ALA	0	-0.018	-0.014	34.187	0.002	0.002	0.000	0.000	0.000	0.000
162	A	472	ILE	0	0.029	0.016	37.815	0.002	0.002	0.000	0.000	0.000	0.000
163	A	473	SER	0	-0.025	-0.010	40.760	0.003	0.003	0.000	0.000	0.000	0.000
164	A	474	LEU	0	0.033	0.008	44.031	0.000	0.000	0.000	0.000	0.000	0.000
165	A	475	TYR	0	-0.099	-0.053	47.267	0.002	0.002	0.000	0.000	0.000	0.000
166	A	476	LYS	1	0.839	0.888	51.097	0.049	0.049	0.000	0.000	0.000	0.000
167	A	477	SER	0	-0.049	-0.024	50.597	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	478	CYS	0	-0.051	0.005	48.022	0.000	0.000	0.000	0.000	0.000	0.000
169	A	479	THR	0	0.008	-0.009	44.323	0.000	0.000	0.000	0.000	0.000	0.000
170	A	480	VAL	0	-0.055	-0.021	41.054	0.000	0.000	0.000	0.000	0.000	0.000
171	A	481	SER	0	0.059	0.010	37.849	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	482	ILE	0	-0.079	-0.028	33.403	0.000	0.000	0.000	0.000	0.000	0.000
173	A	483	ASN	0	-0.018	-0.024	30.191	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	484	PHE	0	0.041	0.008	27.970	0.001	0.001	0.000	0.000	0.000	0.000
175	A	485	GLY	0	0.030	0.044	26.255	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	486	PRO	0	0.008	-0.020	22.061	0.004	0.004	0.000	0.000	0.000	0.000
177	A	487	CYS	0	-0.030	-0.019	24.370	0.000	0.000	0.000	0.000	0.000	0.000
178	A	488	PHE	0	0.008	0.021	26.250	0.007	0.007	0.000	0.000	0.000	0.000
179	A	489	LYS	1	0.911	0.960	29.886	0.107	0.107	0.000	0.000	0.000	0.000
180	A	490	TYR	0	-0.039	-0.040	33.173	0.008	0.008	0.000	0.000	0.000	0.000
181	A	491	PRO	0	0.038	0.021	28.149	0.001	0.001	0.000	0.000	0.000	0.000
182	A	492	PRO	0	-0.034	0.003	29.611	0.007	0.007	0.000	0.000	0.000	0.000
183	A	493	LYS	1	0.943	0.963	29.321	0.105	0.105	0.000	0.000	0.000	0.000
184	A	494	ASP	-1	-0.819	-0.885	30.531	-0.118	-0.118	0.000	0.000	0.000	0.000
185	A	495	LEU	0	0.005	0.011	29.576	0.004	0.004	0.000	0.000	0.000	0.000
186	A	496	THR	0	0.019	0.014	23.950	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	497	TYR	0	-0.063	-0.042	24.485	0.006	0.006	0.000	0.000	0.000	0.000
188	A	498	ARG	1	0.881	0.950	17.709	0.366	0.366	0.000	0.000	0.000	0.000
189	A	499	PRO	0	0.026	0.008	21.635	0.025	0.025	0.000	0.000	0.000	0.000
190	A	500	MET	0	0.022	0.004	23.872	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	501	SER	0	0.035	0.016	22.693	0.000	0.000	0.000	0.000	0.000	0.000
192	A	502	ASP	-1	-0.832	-0.895	18.530	-0.419	-0.419	0.000	0.000	0.000	0.000
193	A	503	MET	0	-0.093	-0.045	20.481	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	504	GLY	0	0.028	0.027	22.592	0.007	0.007	0.000	0.000	0.000	0.000
195	A	505	TRP	0	-0.086	-0.046	16.754	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	506	GLY	0	0.032	0.015	18.056	0.013	0.013	0.000	0.000	0.000	0.000
197	A	507	ALA	0	-0.029	-0.018	15.353	-0.053	-0.053	0.000	0.000	0.000	0.000
198	A	508	VAL	0	0.019	0.007	8.994	0.020	0.020	0.000	0.000	0.000	0.000
199	A	509	VAL	0	-0.028	-0.015	12.349	0.057	0.057	0.000	0.000	0.000	0.000
200	A	510	GLU	-1	-0.940	-0.969	9.728	-0.273	-0.273	0.000	0.000	0.000	0.000
201	A	511	HIS	0	-0.018	-0.009	9.689	-0.028	-0.028	0.000	0.000	0.000	0.000

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