FMO DATABASE

FMODB ID: J23J9

Calculation Name: 4A11-B-Xray372

Preferred Name: CRL4(CRBN) E3 ubiquitin ligase

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 4A11

Chain ID: B

ChEMBL ID: CHEMBL3833061

UniProt ID: Q16531

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	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	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6085695.83897
FMO2-HF: Nuclear repulsion	5940597.592843
FMO2-HF: Total energy	-145098.246127
FMO2-MP2: Total energy	-145513.844087

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-8.379	-2.137	3.541	-2.74	-7.044	0.007

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.030

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	B	3	GLY	0	0.035	0.041	3.128	-2.960	-0.929	0.017	-0.949	-1.099	0.003
4	B	4	PHE	0	0.036	0.009	2.493	-2.557	-1.197	2.693	-1.015	-3.038	0.004
5	B	5	LEU	0	-0.034	-0.016	2.461	-1.719	-0.014	0.784	-0.472	-2.018	0.001
6	B	6	SER	0	0.040	0.002	5.888	-0.129	-0.129	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.022	0.023	7.796	-0.072	-0.072	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.930	0.968	5.206	-0.100	-0.100	0.000	0.000	0.000	0.000
9	B	9	GLN	0	-0.059	-0.034	8.480	-0.043	-0.043	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.032	-0.034	11.350	-0.023	-0.023	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.001	0.014	13.321	-0.014	-0.014	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.032	-0.004	11.919	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.843	-0.906	10.364	0.304	0.304	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.791	-0.895	12.625	0.090	0.090	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.028	0.002	11.317	0.037	0.037	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.008	-0.001	10.756	0.021	0.021	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.830	0.890	11.748	-0.231	-0.231	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.006	0.006	7.367	0.027	0.027	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.934	0.977	7.966	0.228	0.228	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.860	0.932	9.328	-0.048	-0.048	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.017	0.006	8.480	-0.026	-0.026	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.775	-0.855	4.048	0.505	1.329	0.047	-0.244	-0.627	-0.001
23	B	23	SER	0	-0.029	-0.030	6.659	-0.155	-0.155	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.050	-0.039	9.966	-0.065	-0.065	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.780	0.854	4.189	-0.383	-0.061	0.000	-0.060	-0.262	0.000
26	B	26	ARG	1	0.862	0.926	6.053	0.151	0.151	0.000	0.000	0.000	0.000
27	B	27	VAL	0	0.012	0.001	9.282	-0.046	-0.046	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.056	-0.034	10.937	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.013	0.019	10.833	0.016	0.016	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.079	-0.024	11.860	-0.038	-0.038	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.871	-0.914	14.433	-0.142	-0.142	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.029	-0.029	16.821	-0.015	-0.015	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.028	0.000	16.217	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	34	LYS	1	0.916	0.948	18.427	0.113	0.113	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.798	-0.865	17.035	-0.282	-0.282	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.766	0.863	15.369	0.273	0.273	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.846	-0.893	20.486	-0.111	-0.111	0.000	0.000	0.000	0.000
38	B	38	VAL	0	-0.043	-0.035	23.594	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.763	-0.845	25.970	-0.097	-0.097	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.853	0.925	29.349	0.081	0.081	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.021	0.030	32.147	0.005	0.005	0.000	0.000	0.000	0.000
42	B	42	HIS	0	-0.042	-0.003	32.828	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.017	0.004	36.032	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	44	GLY	0	-0.035	-0.011	38.562	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.012	-0.013	35.790	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.002	0.016	30.537	0.002	0.002	0.000	0.000	0.000	0.000
47	B	47	ASN	0	-0.029	-0.022	32.774	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	THR	0	0.009	-0.009	31.490	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.007	-0.014	25.827	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.838	-0.912	26.736	-0.073	-0.073	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.020	-0.005	20.387	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.810	-0.900	23.114	-0.134	-0.134	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.018	-0.018	22.555	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	54	VAL	0	-0.009	-0.016	21.843	0.002	0.002	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.915	-0.952	18.941	-0.185	-0.185	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.009	0.028	18.583	-0.023	-0.023	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.866	0.931	19.737	0.180	0.180	0.000	0.000	0.000	0.000
58	B	58	TYR	0	0.012	-0.002	20.885	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	59	MET	0	-0.043	-0.020	23.860	0.003	0.003	0.000	0.000	0.000	0.000
60	B	60	LEU	0	0.011	0.025	25.751	0.002	0.002	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.009	-0.036	28.829	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.049	0.019	31.189	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	GLY	0	0.023	0.004	34.404	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	SER	0	-0.053	-0.044	36.826	0.002	0.002	0.000	0.000	0.000	0.000
65	B	65	ASP	-1	-0.785	-0.886	38.694	-0.054	-0.054	0.000	0.000	0.000	0.000
66	B	66	GLY	0	0.004	0.022	41.048	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	VAL	0	-0.005	-0.002	36.718	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	ILE	0	0.007	0.004	34.397	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	VAL	0	-0.049	-0.009	31.493	0.000	0.000	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.046	0.027	28.516	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	TYR	0	-0.060	-0.052	26.017	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.750	-0.855	22.820	-0.188	-0.188	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.014	-0.033	19.884	0.002	0.002	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.877	-0.932	16.249	-0.364	-0.364	0.000	0.000	0.000	0.000
75	B	75	ASN	0	-0.027	0.010	16.974	0.046	0.046	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.006	-0.001	18.616	-0.019	-0.019	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.055	-0.033	20.006	0.009	0.009	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.894	0.932	18.680	0.211	0.211	0.000	0.000	0.000	0.000
79	B	79	GLN	0	-0.014	-0.003	17.991	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.032	-0.033	14.668	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	81	TYR	0	0.034	0.029	16.118	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	TYR	0	-0.094	-0.067	17.156	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	83	THR	0	-0.027	-0.029	21.753	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.041	0.001	21.422	-0.006	-0.006	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.892	0.922	24.022	0.124	0.124	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.018	-0.013	27.381	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	87	VAL	0	-0.039	-0.020	28.234	0.001	0.001	0.000	0.000	0.000	0.000
88	B	88	CYS	0	-0.002	-0.001	31.051	0.005	0.005	0.000	0.000	0.000	0.000
89	B	89	SER	0	-0.027	-0.038	33.532	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.008	0.031	36.215	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.054	0.011	39.243	0.001	0.001	0.000	0.000	0.000	0.000
92	B	92	ARG	1	0.827	0.874	38.592	0.061	0.061	0.000	0.000	0.000	0.000
93	B	93	ASP	-1	-0.907	-0.945	44.163	-0.049	-0.049	0.000	0.000	0.000	0.000
94	B	94	HIS	0	-0.063	-0.022	41.550	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	PRO	0	0.017	0.002	44.841	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.809	-0.909	43.833	-0.044	-0.044	0.000	0.000	0.000	0.000
97	B	97	VAL	0	-0.037	-0.003	42.119	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	HIS	0	-0.063	-0.017	40.441	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	ARG	1	0.929	0.969	44.068	0.030	0.030	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.004	-0.022	45.062	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	SER	0	-0.007	-0.017	40.337	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	102	VAL	0	0.028	0.038	37.011	0.002	0.002	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.786	-0.853	37.191	-0.041	-0.041	0.000	0.000	0.000	0.000
104	B	104	THR	0	0.005	-0.032	34.214	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.021	-0.010	31.353	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	GLN	0	-0.015	-0.005	30.066	0.003	0.003	0.000	0.000	0.000	0.000
107	B	107	TRP	0	0.054	0.022	26.780	0.002	0.002	0.000	0.000	0.000	0.000
108	B	108	TYR	0	-0.013	-0.007	30.746	0.007	0.007	0.000	0.000	0.000	0.000
109	B	109	PRO	0	-0.009	-0.014	29.886	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	110	HIS	0	-0.057	-0.037	29.263	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.899	-0.935	30.339	-0.073	-0.073	0.000	0.000	0.000	0.000
112	B	112	THR	0	0.006	0.000	26.817	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	GLY	0	0.010	0.020	29.794	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.011	-0.002	33.140	0.004	0.004	0.000	0.000	0.000	0.000
115	B	115	PHE	0	-0.008	-0.002	32.663	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	116	THR	0	0.001	0.002	34.352	0.005	0.005	0.000	0.000	0.000	0.000
117	B	117	SER	0	0.014	-0.018	35.395	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.009	-0.013	37.790	0.003	0.003	0.000	0.000	0.000	0.000
119	B	119	SER	0	0.024	0.004	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	120	PHE	0	-0.022	-0.032	42.436	0.002	0.002	0.000	0.000	0.000	0.000
121	B	121	ASP	-1	-0.834	-0.887	45.279	-0.035	-0.035	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.793	0.890	46.577	0.023	0.023	0.000	0.000	0.000	0.000
123	B	123	THR	0	-0.024	-0.025	45.218	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.013	-0.024	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.814	0.925	41.307	0.043	0.043	0.000	0.000	0.000	0.000
126	B	126	VAL	0	0.026	0.003	38.694	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	TRP	0	0.004	-0.012	37.104	0.002	0.002	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.763	-0.875	37.002	-0.069	-0.069	0.000	0.000	0.000	0.000
129	B	129	THR	0	-0.032	-0.040	31.552	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	ASN	0	-0.085	-0.034	33.997	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	131	THR	0	-0.036	-0.028	36.200	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.029	0.006	35.885	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	GLN	0	-0.024	-0.014	38.866	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	THR	0	-0.010	-0.009	41.068	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.034	-0.013	41.383	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.898	-0.953	43.199	-0.035	-0.035	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.069	-0.034	43.763	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	138	PHE	0	0.011	0.006	43.253	0.002	0.002	0.000	0.000	0.000	0.000
139	B	139	ASN	0	0.009	-0.013	46.657	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.012	0.000	44.752	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.886	-0.939	50.051	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.850	-0.916	49.573	-0.021	-0.021	0.000	0.000	0.000	0.000
143	B	143	THR	0	-0.042	-0.008	46.123	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.020	0.015	41.110	0.002	0.002	0.000	0.000	0.000	0.000
145	B	145	TYR	0	-0.049	-0.035	40.914	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	SER	0	-0.023	-0.007	36.395	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	147	HIS	0	0.022	0.049	35.838	0.005	0.005	0.000	0.000	0.000	0.000
148	B	148	HIS	0	0.057	0.041	30.532	0.001	0.001	0.000	0.000	0.000	0.000
149	B	149	MET	0	0.045	0.037	33.512	0.004	0.004	0.000	0.000	0.000	0.000
150	B	150	SER	0	-0.013	-0.017	33.096	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	151	PRO	0	0.014	0.011	28.363	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.018	0.006	29.390	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.083	-0.082	30.737	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	THR	0	0.093	0.052	33.093	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.783	0.883	35.038	0.029	0.029	0.000	0.000	0.000	0.000
156	B	156	HIS	0	-0.066	-0.042	37.796	0.002	0.002	0.000	0.000	0.000	0.000
157	B	157	CYS	0	0.020	0.021	38.408	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	LEU	0	0.014	0.008	39.867	0.000	0.000	0.000	0.000	0.000	0.000
159	B	159	VAL	0	-0.005	-0.003	38.066	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.041	-0.010	38.548	0.003	0.003	0.000	0.000	0.000	0.000
161	B	161	VAL	0	0.013	-0.007	39.513	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.002	0.010	41.427	0.003	0.003	0.000	0.000	0.000	0.000
163	B	163	THR	0	0.061	0.019	42.887	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	164	ARG	1	0.883	0.914	45.719	0.022	0.022	0.000	0.000	0.000	0.000
165	B	165	GLY	0	0.059	0.036	48.344	0.001	0.001	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.026	-0.007	48.775	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.851	0.923	49.374	0.014	0.014	0.000	0.000	0.000	0.000
168	B	168	VAL	0	0.018	0.019	43.202	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.021	-0.016	44.917	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.008	-0.008	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	CYS	0	0.013	0.022	43.102	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.813	-0.928	42.940	-0.030	-0.030	0.000	0.000	0.000	0.000
173	B	173	LEU	0	0.031	0.020	38.352	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	LYS	1	0.869	0.948	42.507	0.027	0.027	0.000	0.000	0.000	0.000
175	B	175	SER	0	-0.014	-0.007	44.635	0.003	0.003	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.132	0.064	47.302	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	SER	0	-0.068	-0.051	47.509	0.001	0.001	0.000	0.000	0.000	0.000
178	B	178	CYS	0	-0.037	-0.021	47.366	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.008	0.011	48.516	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	HIS	0	-0.056	-0.020	46.691	0.001	0.001	0.000	0.000	0.000	0.000
181	B	181	ILE	0	0.014	-0.004	48.177	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.006	0.017	44.251	0.001	0.001	0.000	0.000	0.000	0.000
183	B	183	GLN	0	0.025	-0.003	48.020	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	184	GLY	0	0.017	-0.008	50.038	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	HIS	0	-0.036	-0.016	44.118	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.806	0.862	48.912	0.004	0.004	0.000	0.000	0.000	0.000
187	B	187	GLN	0	-0.062	-0.028	48.877	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.821	-0.911	45.943	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	189	ILE	0	-0.042	0.012	41.906	0.001	0.001	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.048	-0.033	40.708	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.011	-0.013	36.203	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	VAL	0	-0.034	-0.016	37.143	0.003	0.003	0.000	0.000	0.000	0.000
193	B	193	SER	0	0.012	0.007	32.416	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	194	TRP	0	-0.017	-0.018	33.625	0.006	0.006	0.000	0.000	0.000	0.000
195	B	195	SER	0	0.007	0.005	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	196	PRO	0	0.011	0.006	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	197	ARG	1	0.865	0.934	28.372	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	198	TYR	0	0.020	-0.009	30.789	0.001	0.001	0.000	0.000	0.000	0.000
199	B	199	ASP	-1	-0.709	-0.833	34.527	-0.027	-0.027	0.000	0.000	0.000	0.000
200	B	200	TYR	0	0.015	0.014	36.058	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.037	-0.007	36.369	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.014	0.018	36.531	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	ALA	0	-0.007	-0.003	36.038	0.003	0.003	0.000	0.000	0.000	0.000
204	B	204	THR	0	0.014	0.001	38.015	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.009	0.004	38.766	0.003	0.003	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.005	-0.009	40.709	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	207	ALA	0	0.019	-0.005	43.788	0.002	0.002	0.000	0.000	0.000	0.000
208	B	208	ASP	-1	-0.788	-0.877	45.818	-0.007	-0.007	0.000	0.000	0.000	0.000
209	B	209	SER	0	-0.012	-0.014	44.293	0.001	0.001	0.000	0.000	0.000	0.000
210	B	210	ARG	1	0.783	0.893	43.645	0.005	0.005	0.000	0.000	0.000	0.000
211	B	211	VAL	0	0.042	0.009	38.059	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	LYS	1	0.836	0.929	41.503	0.008	0.008	0.000	0.000	0.000	0.000
213	B	213	LEU	0	0.048	0.027	36.786	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	214	TRP	0	-0.003	-0.028	40.823	0.002	0.002	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.729	-0.810	41.119	-0.014	-0.014	0.000	0.000	0.000	0.000
216	B	216	VAL	0	0.038	0.013	41.406	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.837	0.903	41.975	0.013	0.013	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.795	0.894	45.345	0.011	0.011	0.000	0.000	0.000	0.000
219	B	219	ALA	0	0.057	0.029	48.501	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	SER	0	-0.015	-0.010	51.079	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.002	0.011	50.188	0.001	0.001	0.000	0.000	0.000	0.000
222	B	222	CYS	0	-0.050	-0.015	45.164	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.032	-0.018	41.395	0.001	0.001	0.000	0.000	0.000	0.000
224	B	224	ILE	0	0.027	0.021	39.823	0.001	0.001	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.008	-0.014	43.702	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	226	LEU	0	-0.010	0.012	37.190	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	ASP	-1	-0.764	-0.879	41.685	0.007	0.007	0.000	0.000	0.000	0.000
228	B	228	GLN	0	-0.051	-0.048	40.100	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	HIS	0	0.036	0.028	40.530	0.004	0.004	0.000	0.000	0.000	0.000
230	B	230	ASN	0	-0.075	-0.052	38.427	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.045	0.023	42.735	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	LYS	1	0.811	0.922	40.717	-0.020	-0.020	0.000	0.000	0.000	0.000
233	B	233	LYS	1	0.841	0.892	45.728	-0.012	-0.012	0.000	0.000	0.000	0.000
234	B	234	SER	0	0.034	0.036	49.144	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	235	GLN	0	-0.064	-0.043	48.303	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.046	0.034	52.856	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	VAL	0	0.098	0.033	53.752	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.781	-0.874	53.796	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	239	SER	0	-0.069	-0.009	51.213	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	ALA	0	0.021	0.006	49.400	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	ASN	0	-0.057	-0.049	46.195	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	242	THR	0	-0.006	0.007	45.302	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	243	ALA	0	0.007	0.003	39.844	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	HIS	0	-0.009	-0.010	35.937	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ASN	0	-0.020	0.003	41.312	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	GLY	0	0.018	0.003	43.413	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	LYS	1	0.842	0.950	42.413	0.016	0.016	0.000	0.000	0.000	0.000
248	B	248	VAL	0	-0.006	0.002	38.469	0.000	0.000	0.000	0.000	0.000	0.000
249	B	249	ASN	0	-0.027	-0.014	37.991	0.001	0.001	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.063	0.043	34.516	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	251	LEU	0	-0.037	-0.028	33.614	0.004	0.004	0.000	0.000	0.000	0.000
252	B	252	CYS	0	0.013	0.015	27.379	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	253	PHE	0	-0.017	0.000	29.278	0.006	0.006	0.000	0.000	0.000	0.000
254	B	254	THR	0	0.024	0.006	25.616	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	255	SER	0	-0.010	-0.038	21.882	-0.007	-0.007	0.000	0.000	0.000	0.000
256	B	256	ASP	-1	-0.821	-0.868	24.064	0.009	0.009	0.000	0.000	0.000	0.000
257	B	257	GLY	0	0.023	0.008	26.014	0.000	0.000	0.000	0.000	0.000	0.000
258	B	258	LEU	0	-0.074	-0.018	27.755	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	HIS	0	-0.002	0.002	28.234	0.004	0.004	0.000	0.000	0.000	0.000
260	B	260	LEU	0	-0.021	0.003	30.419	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	261	LEU	0	0.023	0.016	26.655	0.004	0.004	0.000	0.000	0.000	0.000
262	B	262	THR	0	-0.005	-0.024	31.319	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	263	VAL	0	0.011	-0.001	31.807	0.003	0.003	0.000	0.000	0.000	0.000
264	B	264	GLY	0	0.082	0.035	34.935	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	265	THR	0	-0.014	-0.017	37.855	0.000	0.000	0.000	0.000	0.000	0.000
266	B	266	ASP	-1	-0.777	-0.846	38.781	0.001	0.001	0.000	0.000	0.000	0.000
267	B	267	ASN	0	-0.033	-0.031	36.851	0.002	0.002	0.000	0.000	0.000	0.000
268	B	268	ARG	1	0.936	0.977	33.915	-0.012	-0.012	0.000	0.000	0.000	0.000
269	B	269	MET	0	0.014	0.020	27.150	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	270	ARG	1	0.825	0.915	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.055	0.040	27.768	-0.004	-0.004	0.000	0.000	0.000	0.000
272	B	272	TRP	0	-0.026	-0.001	31.753	0.004	0.004	0.000	0.000	0.000	0.000
273	B	273	ASN	0	0.036	0.013	32.563	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	274	SER	0	-0.051	-0.053	32.851	0.000	0.000	0.000	0.000	0.000	0.000
275	B	275	SER	0	-0.013	-0.004	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	ASN	0	-0.060	-0.039	37.113	0.000	0.000	0.000	0.000	0.000	0.000
277	B	277	GLY	0	0.039	0.023	38.017	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	278	GLU	-1	-0.820	-0.890	37.566	0.020	0.020	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.030	-0.023	35.492	0.000	0.000	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.002	-0.043	31.096	0.002	0.002	0.000	0.000	0.000	0.000
281	B	281	LEU	0	-0.072	-0.036	32.804	0.003	0.003	0.000	0.000	0.000	0.000
282	B	282	VAL	0	-0.007	0.025	27.288	0.002	0.002	0.000	0.000	0.000	0.000
283	B	283	ASN	0	0.035	0.015	28.207	-0.008	-0.008	0.000	0.000	0.000	0.000
284	B	284	TYR	0	0.004	-0.023	25.857	-0.005	-0.005	0.000	0.000	0.000	0.000
285	B	285	GLY	0	0.003	0.026	28.924	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	286	LYS	1	0.821	0.902	31.392	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	287	VAL	0	0.034	0.017	30.062	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	CYS	0	-0.074	-0.018	32.497	0.000	0.000	0.000	0.000	0.000	0.000
289	B	289	ASN	0	0.045	0.004	34.362	-0.006	-0.006	0.000	0.000	0.000	0.000
290	B	290	ASN	0	0.020	0.009	36.634	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	SER	0	-0.004	0.003	37.933	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	LYS	1	0.965	0.980	40.082	0.017	0.017	0.000	0.000	0.000	0.000
293	B	293	LYS	1	0.784	0.867	37.387	0.040	0.040	0.000	0.000	0.000	0.000
294	B	294	GLY	0	0.080	0.041	37.808	0.002	0.002	0.000	0.000	0.000	0.000
295	B	295	LEU	0	-0.081	-0.041	32.331	-0.003	-0.003	0.000	0.000	0.000	0.000
296	B	296	LYS	1	0.833	0.918	30.790	0.044	0.044	0.000	0.000	0.000	0.000
297	B	297	PHE	0	-0.035	-0.025	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	298	THR	0	0.019	0.023	22.839	-0.002	-0.002	0.000	0.000	0.000	0.000
299	B	299	VAL	0	0.026	0.001	22.484	0.007	0.007	0.000	0.000	0.000	0.000
300	B	300	SER	0	-0.042	0.008	17.406	-0.004	-0.004	0.000	0.000	0.000	0.000
301	B	301	CYS	0	0.054	0.027	17.615	0.010	0.010	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.026	0.007	15.019	-0.010	-0.010	0.000	0.000	0.000	0.000
303	B	303	CYS	0	-0.008	0.007	13.294	0.016	0.016	0.000	0.000	0.000	0.000
304	B	304	SER	0	-0.032	-0.014	12.393	-0.006	-0.006	0.000	0.000	0.000	0.000
305	B	305	SER	0	0.022	0.015	14.660	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	306	GLU	-1	-0.802	-0.877	16.748	-0.007	-0.007	0.000	0.000	0.000	0.000
307	B	307	PHE	0	0.008	-0.013	14.510	0.007	0.007	0.000	0.000	0.000	0.000
308	B	308	VAL	0	0.020	0.012	20.263	-0.008	-0.008	0.000	0.000	0.000	0.000
309	B	309	PHE	0	-0.017	-0.006	17.863	0.003	0.003	0.000	0.000	0.000	0.000
310	B	310	VAL	0	0.045	0.002	23.806	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	311	PRO	0	0.026	0.008	27.437	0.002	0.002	0.000	0.000	0.000	0.000
312	B	312	TYR	0	0.016	-0.007	28.762	0.005	0.005	0.000	0.000	0.000	0.000
313	B	313	GLY	0	0.014	0.017	30.335	0.000	0.000	0.000	0.000	0.000	0.000
314	B	314	SER	0	-0.023	-0.011	31.234	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	315	THR	0	-0.056	-0.042	26.369	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	316	ILE	0	0.025	0.016	23.940	0.001	0.001	0.000	0.000	0.000	0.000
317	B	317	ALA	0	-0.027	0.008	23.840	0.000	0.000	0.000	0.000	0.000	0.000
318	B	318	VAL	0	0.037	0.016	18.873	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	319	TYR	0	-0.007	-0.010	21.894	0.007	0.007	0.000	0.000	0.000	0.000
320	B	320	THR	0	0.015	0.002	18.433	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	321	VAL	0	-0.005	0.001	21.036	0.002	0.002	0.000	0.000	0.000	0.000
322	B	322	TYR	0	0.015	-0.012	22.612	0.000	0.000	0.000	0.000	0.000	0.000
323	B	323	SER	0	-0.008	0.002	20.941	0.001	0.001	0.000	0.000	0.000	0.000
324	B	324	GLY	0	0.003	-0.004	23.940	0.001	0.001	0.000	0.000	0.000	0.000
325	B	325	GLU	-1	-0.922	-0.955	21.572	0.053	0.053	0.000	0.000	0.000	0.000
326	B	326	GLN	0	-0.055	-0.037	22.073	-0.004	-0.004	0.000	0.000	0.000	0.000
327	B	327	ILE	0	-0.015	-0.003	16.370	0.008	0.008	0.000	0.000	0.000	0.000
328	B	328	THR	0	0.036	0.009	18.432	0.003	0.003	0.000	0.000	0.000	0.000
329	B	329	MET	0	-0.045	-0.023	20.782	0.000	0.000	0.000	0.000	0.000	0.000
330	B	330	LEU	0	0.001	0.020	18.541	0.000	0.000	0.000	0.000	0.000	0.000
331	B	331	LYS	1	0.973	0.970	22.464	0.019	0.019	0.000	0.000	0.000	0.000
332	B	332	GLY	0	0.037	0.003	24.125	-0.006	-0.006	0.000	0.000	0.000	0.000
333	B	333	HIS	0	-0.007	0.025	26.123	-0.006	-0.006	0.000	0.000	0.000	0.000
334	B	334	TYR	0	-0.006	-0.012	29.169	0.004	0.004	0.000	0.000	0.000	0.000
335	B	335	LYS	1	0.811	0.903	32.584	0.049	0.049	0.000	0.000	0.000	0.000
336	B	336	THR	0	-0.031	-0.023	32.806	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	337	VAL	0	0.024	0.019	28.225	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	338	ASP	-1	-0.832	-0.892	31.568	-0.033	-0.033	0.000	0.000	0.000	0.000
339	B	339	CYS	0	-0.067	-0.002	29.706	0.001	0.001	0.000	0.000	0.000	0.000
340	B	340	CYS	0	0.007	-0.004	24.497	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	341	VAL	0	0.004	0.009	22.919	0.008	0.008	0.000	0.000	0.000	0.000
342	B	342	PHE	0	0.059	0.022	15.193	-0.009	-0.009	0.000	0.000	0.000	0.000
343	B	343	GLN	0	-0.023	-0.004	15.470	0.010	0.010	0.000	0.000	0.000	0.000
344	B	344	SER	0	0.034	-0.011	15.372	-0.015	-0.015	0.000	0.000	0.000	0.000
345	B	345	ASN	0	-0.042	-0.014	13.753	0.026	0.026	0.000	0.000	0.000	0.000
346	B	346	PHE	0	0.018	-0.003	10.653	-0.040	-0.040	0.000	0.000	0.000	0.000
347	B	347	GLN	0	-0.071	-0.024	9.885	0.003	0.003	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.727	-0.829	13.294	-0.291	-0.291	0.000	0.000	0.000	0.000
349	B	349	LEU	0	-0.073	-0.029	15.530	0.027	0.027	0.000	0.000	0.000	0.000
350	B	350	TYR	0	0.014	-0.009	17.896	-0.006	-0.006	0.000	0.000	0.000	0.000
351	B	351	SER	0	-0.012	-0.022	22.399	0.010	0.010	0.000	0.000	0.000	0.000
352	B	352	GLY	0	0.073	0.034	25.920	-0.006	-0.006	0.000	0.000	0.000	0.000
353	B	353	SER	0	0.034	0.014	29.514	0.009	0.009	0.000	0.000	0.000	0.000
354	B	354	ARG	1	0.869	0.916	32.327	0.032	0.032	0.000	0.000	0.000	0.000
355	B	355	ASP	-1	-0.809	-0.902	31.824	-0.059	-0.059	0.000	0.000	0.000	0.000
356	B	356	CYS	0	-0.062	-0.027	34.502	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	357	ASN	0	0.022	0.023	28.029	0.002	0.002	0.000	0.000	0.000	0.000
358	B	358	ILE	0	0.047	0.024	25.468	0.006	0.006	0.000	0.000	0.000	0.000
359	B	359	LEU	0	-0.040	-0.007	24.160	-0.004	-0.004	0.000	0.000	0.000	0.000
360	B	360	ALA	0	0.067	0.034	19.511	0.001	0.001	0.000	0.000	0.000	0.000
361	B	361	TRP	0	-0.066	-0.038	18.527	0.006	0.006	0.000	0.000	0.000	0.000
362	B	362	VAL	0	0.044	0.012	13.090	0.002	0.002	0.000	0.000	0.000	0.000
363	B	363	PRO	0	-0.023	0.004	9.938	0.022	0.022	0.000	0.000	0.000	0.000
364	B	364	SER	0	-0.037	-0.027	10.516	-0.094	-0.094	0.000	0.000	0.000	0.000
365	B	365	LEU	0	0.005	0.000	5.493	-0.094	-0.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)