FMO DATABASE

FMODB ID: G57Q1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2311309.918712
FMO2-HF: Nuclear repulsion	2232265.586147
FMO2-HF: Total energy	-79044.332565
FMO2-MP2: Total energy	-79275.214252

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.
-14.115	-8.246	5.066	-5.329	-5.606	0.03

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 : 0.062 / q_NPA : 0.029

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	-0.868	-0.934	2.105	-12.015	-6.619	5.042	-5.193	-5.245	0.029
4	A	278	LEU	0	-0.020	-0.025	3.845	-1.960	-1.487	0.024	-0.136	-0.361	0.001
5	A	279	TYR	0	-0.044	-0.016	4.832	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	280	ARG	1	0.853	0.950	5.838	-0.448	-0.448	0.000	0.000	0.000	0.000
7	A	281	ALA	0	0.007	0.013	9.462	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	282	CYS	0	-0.011	-0.009	12.724	0.030	0.030	0.000	0.000	0.000	0.000
9	A	283	LEU	0	-0.016	0.005	14.849	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	284	TYR	0	-0.041	-0.030	18.266	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	285	GLU	-1	-0.900	-0.922	20.548	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	286	ARG	1	0.948	0.961	24.194	0.054	0.054	0.000	0.000	0.000	0.000
13	A	287	VAL	0	-0.004	0.014	25.569	0.004	0.004	0.000	0.000	0.000	0.000
14	A	288	LEU	0	-0.032	-0.025	28.223	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	289	LEU	0	0.015	0.004	31.986	0.000	0.000	0.000	0.000	0.000	0.000
16	A	290	ALA	0	-0.010	0.010	34.623	0.001	0.001	0.000	0.000	0.000	0.000
17	A	291	LEU	0	0.018	0.011	34.803	0.001	0.001	0.000	0.000	0.000	0.000
18	A	292	HIS	0	0.037	0.001	36.707	0.001	0.001	0.000	0.000	0.000	0.000
19	A	293	ASP	-1	-0.812	-0.857	37.088	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	294	ARG	1	0.911	0.927	39.072	0.026	0.026	0.000	0.000	0.000	0.000
21	A	295	ALA	0	-0.006	0.009	41.770	0.002	0.002	0.000	0.000	0.000	0.000
22	A	296	PRO	0	-0.031	-0.016	45.367	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	297	GLN	0	0.041	0.007	46.834	0.000	0.000	0.000	0.000	0.000	0.000
24	A	298	LEU	0	-0.058	-0.010	43.860	0.000	0.000	0.000	0.000	0.000	0.000
25	A	299	LYS	1	0.836	0.904	45.764	0.028	0.028	0.000	0.000	0.000	0.000
26	A	300	ILE	0	-0.042	-0.030	39.276	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	301	SER	0	0.005	-0.013	38.974	0.002	0.002	0.000	0.000	0.000	0.000
28	A	302	ASP	-1	-0.857	-0.946	39.580	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	303	ASP	-1	-0.880	-0.918	35.191	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	304	ARG	1	0.834	0.912	34.679	0.035	0.035	0.000	0.000	0.000	0.000
31	A	305	LEU	0	0.002	0.002	32.166	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	306	THR	0	0.022	0.015	36.331	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	307	VAL	0	-0.039	-0.018	40.011	0.002	0.002	0.000	0.000	0.000	0.000
34	A	308	VAL	0	0.025	0.016	42.764	0.000	0.000	0.000	0.000	0.000	0.000
35	A	309	GLY	0	0.022	0.011	46.526	0.001	0.001	0.000	0.000	0.000	0.000
36	A	310	GLU	-1	-0.813	-0.897	48.726	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	311	LYS	1	0.887	0.934	51.790	0.022	0.022	0.000	0.000	0.000	0.000
38	A	312	GLY	0	0.036	0.022	53.332	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	313	TYR	0	-0.026	-0.028	48.307	0.000	0.000	0.000	0.000	0.000	0.000
40	A	314	SER	0	-0.007	0.014	47.642	0.001	0.001	0.000	0.000	0.000	0.000
41	A	315	MET	0	-0.058	-0.027	41.456	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	316	VAL	0	0.020	0.013	38.547	0.002	0.002	0.000	0.000	0.000	0.000
43	A	317	ARG	1	0.808	0.874	35.954	0.034	0.034	0.000	0.000	0.000	0.000
44	A	318	ALA	0	-0.002	-0.004	32.082	0.001	0.001	0.000	0.000	0.000	0.000
45	A	319	SER	0	-0.010	-0.028	29.417	0.002	0.002	0.000	0.000	0.000	0.000
46	A	320	HIS	0	0.016	0.019	25.851	0.000	0.000	0.000	0.000	0.000	0.000
47	A	321	GLY	0	-0.008	-0.009	28.810	0.000	0.000	0.000	0.000	0.000	0.000
48	A	322	VAL	0	-0.024	-0.016	26.000	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	323	ARG	1	0.887	0.919	26.959	0.058	0.058	0.000	0.000	0.000	0.000
50	A	324	LYS	1	0.869	0.929	21.747	0.114	0.114	0.000	0.000	0.000	0.000
51	A	325	GLY	0	0.022	0.023	24.433	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	326	ALA	0	0.001	0.000	24.918	0.009	0.009	0.000	0.000	0.000	0.000
53	A	327	TRP	0	-0.020	-0.025	21.828	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	328	TYR	0	0.030	0.003	27.267	0.009	0.009	0.000	0.000	0.000	0.000
55	A	329	PHE	0	-0.018	-0.009	28.518	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	330	GLU	-1	-0.751	-0.872	31.099	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	331	ILE	0	-0.007	-0.008	34.036	0.001	0.001	0.000	0.000	0.000	0.000
58	A	332	THR	0	-0.007	0.011	37.346	0.000	0.000	0.000	0.000	0.000	0.000
59	A	333	VAL	0	-0.020	-0.007	39.695	0.002	0.002	0.000	0.000	0.000	0.000
60	A	334	ASP	-1	-0.784	-0.863	41.661	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	335	GLU	-1	-0.951	-0.984	44.384	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	336	MET	0	-0.063	-0.036	47.024	0.000	0.000	0.000	0.000	0.000	0.000
63	A	337	PRO	0	0.070	0.050	50.096	0.000	0.000	0.000	0.000	0.000	0.000
64	A	338	PRO	0	0.034	0.017	53.836	0.000	0.000	0.000	0.000	0.000	0.000
65	A	339	ASP	-1	-0.849	-0.913	56.583	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	340	THR	0	0.006	-0.001	51.691	0.000	0.000	0.000	0.000	0.000	0.000
67	A	341	ALA	0	-0.049	-0.038	50.256	0.000	0.000	0.000	0.000	0.000	0.000
68	A	342	ALA	0	0.055	0.033	44.970	0.000	0.000	0.000	0.000	0.000	0.000
69	A	343	ARG	1	0.796	0.906	45.465	0.032	0.032	0.000	0.000	0.000	0.000
70	A	344	LEU	0	0.048	0.042	40.247	0.000	0.000	0.000	0.000	0.000	0.000
71	A	345	GLY	0	0.052	0.003	38.506	0.000	0.000	0.000	0.000	0.000	0.000
72	A	346	TRP	0	0.043	0.036	30.519	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	347	SER	0	-0.014	-0.038	36.666	0.004	0.004	0.000	0.000	0.000	0.000
74	A	348	GLN	0	0.007	0.019	36.229	0.001	0.001	0.000	0.000	0.000	0.000
75	A	349	PRO	0	0.043	0.015	35.052	0.002	0.002	0.000	0.000	0.000	0.000
76	A	350	LEU	0	-0.017	-0.005	37.799	0.002	0.002	0.000	0.000	0.000	0.000
77	A	351	GLY	0	-0.026	0.011	40.640	0.001	0.001	0.000	0.000	0.000	0.000
78	A	352	ASN	0	0.029	0.013	42.463	0.000	0.000	0.000	0.000	0.000	0.000
79	A	353	LEU	0	0.039	0.016	41.259	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	354	GLN	0	-0.030	-0.009	45.212	0.000	0.000	0.000	0.000	0.000	0.000
81	A	355	ALA	0	0.018	0.012	47.760	0.001	0.001	0.000	0.000	0.000	0.000
82	A	356	PRO	0	-0.057	-0.022	47.338	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	357	LEU	0	0.076	0.036	40.516	0.001	0.001	0.000	0.000	0.000	0.000
84	A	358	GLY	0	0.009	0.019	44.315	0.000	0.000	0.000	0.000	0.000	0.000
85	A	359	TYR	0	-0.043	-0.013	45.518	0.001	0.001	0.000	0.000	0.000	0.000
86	A	360	ASP	-1	-0.739	-0.866	44.720	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	361	LYS	1	0.887	0.943	40.846	0.032	0.032	0.000	0.000	0.000	0.000
88	A	362	PHE	0	-0.012	-0.012	41.103	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	363	SER	0	0.026	0.028	40.144	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	364	TYR	0	0.002	0.021	39.257	0.001	0.001	0.000	0.000	0.000	0.000
91	A	365	SER	0	-0.056	-0.054	40.806	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	366	TRP	0	0.064	0.030	40.132	0.001	0.001	0.000	0.000	0.000	0.000
93	A	367	ARG	1	0.829	0.911	44.032	0.030	0.030	0.000	0.000	0.000	0.000
94	A	368	SER	0	0.064	0.044	47.145	0.000	0.000	0.000	0.000	0.000	0.000
95	A	369	LYS	1	1.000	0.986	47.970	0.027	0.027	0.000	0.000	0.000	0.000
96	A	370	LYS	1	0.911	0.928	51.117	0.027	0.027	0.000	0.000	0.000	0.000
97	A	371	GLY	0	0.099	0.087	47.441	0.000	0.000	0.000	0.000	0.000	0.000
98	A	372	THR	0	-0.068	-0.018	47.658	0.000	0.000	0.000	0.000	0.000	0.000
99	A	373	LYS	1	0.890	0.967	44.706	0.038	0.038	0.000	0.000	0.000	0.000
100	A	374	PHE	0	-0.018	-0.024	45.857	0.002	0.002	0.000	0.000	0.000	0.000
101	A	375	HIS	0	0.014	0.005	42.995	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	376	GLN	0	-0.030	-0.003	45.811	0.002	0.002	0.000	0.000	0.000	0.000
103	A	377	SER	0	-0.025	-0.034	48.465	0.001	0.001	0.000	0.000	0.000	0.000
104	A	378	ILE	0	-0.043	-0.012	50.100	0.001	0.001	0.000	0.000	0.000	0.000
105	A	379	GLY	0	-0.020	-0.010	49.854	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	380	LYS	1	0.931	0.954	48.845	0.031	0.031	0.000	0.000	0.000	0.000
107	A	381	HIS	0	0.033	0.004	49.625	0.000	0.000	0.000	0.000	0.000	0.000
108	A	382	TYR	0	-0.033	-0.054	40.799	0.000	0.000	0.000	0.000	0.000	0.000
109	A	383	SER	0	0.069	0.051	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	384	SER	0	-0.017	-0.002	47.390	0.001	0.001	0.000	0.000	0.000	0.000
111	A	385	GLY	0	-0.008	-0.013	47.722	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	386	TYR	0	-0.030	-0.019	44.346	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	387	GLY	0	0.010	-0.015	46.683	0.002	0.002	0.000	0.000	0.000	0.000
114	A	388	GLN	0	0.049	0.029	46.116	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	389	GLY	0	0.003	0.005	44.529	0.001	0.001	0.000	0.000	0.000	0.000
116	A	390	ASP	-1	-0.806	-0.894	42.952	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	391	VAL	0	-0.024	-0.020	36.438	0.000	0.000	0.000	0.000	0.000	0.000
118	A	392	LEU	0	-0.061	-0.031	38.743	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	393	GLY	0	0.047	0.015	34.917	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	394	PHE	0	-0.032	-0.028	33.884	0.005	0.005	0.000	0.000	0.000	0.000
121	A	395	TYR	0	0.058	0.028	28.624	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	396	ILE	0	-0.037	-0.008	30.311	0.006	0.006	0.000	0.000	0.000	0.000
123	A	397	ASN	0	0.041	0.010	28.765	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	398	LEU	0	-0.015	-0.003	28.962	0.007	0.007	0.000	0.000	0.000	0.000
125	A	399	PRO	0	0.009	0.005	27.696	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	400	GLU	-1	-0.806	-0.891	23.461	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	401	ASP	-1	-0.885	-0.946	27.883	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	402	THR	0	-0.029	-0.021	24.374	0.000	0.000	0.000	0.000	0.000	0.000
129	A	403	ILE	0	-0.020	-0.010	20.670	0.000	0.000	0.000	0.000	0.000	0.000
130	A	404	SER	0	0.002	-0.005	24.096	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	405	GLY	0	0.005	0.018	27.416	0.005	0.005	0.000	0.000	0.000	0.000
132	A	406	ARG	1	0.913	0.929	29.909	0.069	0.069	0.000	0.000	0.000	0.000
133	A	443	GLY	0	0.000	0.005	31.299	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	444	SER	0	-0.058	-0.031	32.379	0.002	0.002	0.000	0.000	0.000	0.000
135	A	445	SER	0	0.053	0.024	33.304	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	446	GLU	-1	-0.914	-0.964	33.824	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	447	ILE	0	-0.034	-0.011	34.314	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	448	ILE	0	-0.025	-0.008	34.069	0.004	0.004	0.000	0.000	0.000	0.000
139	A	449	PHE	0	0.007	0.004	36.011	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	450	TYR	0	-0.021	-0.032	33.621	0.001	0.001	0.000	0.000	0.000	0.000
141	A	451	LYS	1	0.837	0.926	37.997	0.044	0.044	0.000	0.000	0.000	0.000
142	A	452	ASN	0	-0.025	-0.021	38.970	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	453	GLY	0	0.052	0.016	35.833	0.000	0.000	0.000	0.000	0.000	0.000
144	A	454	VAL	0	-0.055	-0.014	36.733	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	455	ASN	0	0.014	0.003	35.774	0.005	0.005	0.000	0.000	0.000	0.000
146	A	456	GLN	0	-0.072	-0.048	38.403	0.005	0.005	0.000	0.000	0.000	0.000
147	A	457	GLY	0	0.037	0.033	39.798	0.003	0.003	0.000	0.000	0.000	0.000
148	A	458	VAL	0	0.020	0.021	37.537	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	459	ALA	0	-0.072	-0.020	39.860	0.003	0.003	0.000	0.000	0.000	0.000
150	A	460	TYR	0	-0.005	-0.021	40.013	0.004	0.004	0.000	0.000	0.000	0.000
151	A	461	LYS	1	0.895	0.932	38.477	0.043	0.043	0.000	0.000	0.000	0.000
152	A	462	ASP	-1	-0.832	-0.864	37.811	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	463	ILE	0	-0.013	0.008	35.013	0.003	0.003	0.000	0.000	0.000	0.000
154	A	464	PHE	0	0.007	-0.011	37.740	0.000	0.000	0.000	0.000	0.000	0.000
155	A	465	GLU	-1	-0.738	-0.847	32.478	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	466	GLY	0	-0.039	-0.028	33.502	0.004	0.004	0.000	0.000	0.000	0.000
157	A	467	VAL	0	-0.047	-0.017	29.844	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	468	TYR	0	-0.032	-0.057	31.643	0.005	0.005	0.000	0.000	0.000	0.000
159	A	469	PHE	0	0.018	0.004	31.628	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	470	PRO	0	0.018	0.023	31.463	0.003	0.003	0.000	0.000	0.000	0.000
161	A	471	ALA	0	-0.006	-0.009	34.446	0.003	0.003	0.000	0.000	0.000	0.000
162	A	472	ILE	0	0.027	0.018	37.974	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	473	SER	0	-0.029	-0.009	41.024	0.003	0.003	0.000	0.000	0.000	0.000
164	A	474	LEU	0	0.032	0.005	44.138	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	475	TYR	0	-0.066	-0.030	47.370	0.002	0.002	0.000	0.000	0.000	0.000
166	A	476	LYS	1	0.827	0.878	51.164	0.023	0.023	0.000	0.000	0.000	0.000
167	A	477	SER	0	-0.031	-0.007	50.837	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	478	CYS	0	-0.049	0.009	48.229	0.000	0.000	0.000	0.000	0.000	0.000
169	A	479	THR	0	0.034	0.001	44.119	0.001	0.001	0.000	0.000	0.000	0.000
170	A	480	VAL	0	-0.063	-0.029	40.900	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	481	SER	0	0.071	0.011	37.874	0.001	0.001	0.000	0.000	0.000	0.000
172	A	482	ILE	0	-0.077	-0.032	33.600	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	483	ASN	0	0.003	-0.002	30.293	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	484	PHE	0	0.030	-0.007	28.304	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	485	GLY	0	0.027	0.040	26.400	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	486	PRO	0	0.004	-0.019	22.447	0.006	0.006	0.000	0.000	0.000	0.000
177	A	487	CYS	0	-0.034	-0.024	24.604	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	488	PHE	0	-0.005	0.013	26.405	0.007	0.007	0.000	0.000	0.000	0.000
179	A	489	LYS	1	0.933	0.966	29.894	0.064	0.064	0.000	0.000	0.000	0.000
180	A	490	TYR	0	-0.063	-0.046	33.176	0.001	0.001	0.000	0.000	0.000	0.000
181	A	491	PRO	0	0.020	0.012	28.003	0.002	0.002	0.000	0.000	0.000	0.000
182	A	492	PRO	0	-0.014	0.007	29.508	0.002	0.002	0.000	0.000	0.000	0.000
183	A	493	LYS	1	0.950	0.961	29.340	0.074	0.074	0.000	0.000	0.000	0.000
184	A	494	ASP	-1	-0.835	-0.886	30.092	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	495	LEU	0	0.000	0.011	29.158	0.001	0.001	0.000	0.000	0.000	0.000
186	A	496	THR	0	0.019	0.018	23.621	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	497	TYR	0	-0.046	-0.040	24.144	0.007	0.007	0.000	0.000	0.000	0.000
188	A	498	ARG	1	0.886	0.949	17.748	0.160	0.160	0.000	0.000	0.000	0.000
189	A	499	PRO	0	0.029	0.014	21.734	0.013	0.013	0.000	0.000	0.000	0.000
190	A	500	MET	0	0.030	0.008	23.954	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	501	SER	0	0.039	0.026	22.980	0.002	0.002	0.000	0.000	0.000	0.000
192	A	502	ASP	-1	-0.833	-0.902	18.932	-0.183	-0.183	0.000	0.000	0.000	0.000
193	A	503	MET	0	-0.101	-0.052	20.577	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	504	GLY	0	0.023	0.026	22.545	0.006	0.006	0.000	0.000	0.000	0.000
195	A	505	TRP	0	-0.088	-0.044	16.723	0.008	0.008	0.000	0.000	0.000	0.000
196	A	506	GLY	0	0.034	0.017	18.085	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	507	ALA	0	-0.037	-0.020	15.712	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	508	VAL	0	0.013	-0.003	9.432	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	509	VAL	0	-0.030	-0.016	12.911	0.005	0.005	0.000	0.000	0.000	0.000
200	A	510	GLU	-1	-0.954	-0.975	10.814	0.340	0.340	0.000	0.000	0.000	0.000
201	A	511	HIS	0	-0.010	-0.006	9.369	-0.010	-0.010	0.000	0.000	0.000	0.000

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