FMO DATABASE

FMODB ID: N215Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6085462.245475
FMO2-HF: Nuclear repulsion	5940365.818699
FMO2-HF: Total energy	-145096.426776
FMO2-MP2: Total energy	-145512.220492

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.
-8.253	-0.983	3.141	-3.283	-7.128	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 : 0.066 / q_NPA : 0.024

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	0.029	0.027	2.809	-3.763	-1.181	0.104	-1.182	-1.503	0.005
4	B	4	PHE	0	0.020	0.008	2.230	-2.728	-0.836	2.810	-1.361	-3.341	0.002
5	B	5	LEU	0	-0.006	-0.005	2.963	-1.530	-0.065	0.153	-0.372	-1.245	0.001
6	B	6	SER	0	0.030	-0.003	5.816	0.034	0.034	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.020	0.030	7.410	-0.040	-0.040	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.964	0.966	6.019	0.343	0.343	0.000	0.000	0.000	0.000
9	B	9	GLN	0	-0.083	-0.037	8.652	-0.059	-0.059	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.049	-0.024	11.219	-0.017	-0.017	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.004	0.008	12.910	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.023	0.000	11.520	0.007	0.007	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.861	-0.921	10.453	0.323	0.323	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.790	-0.914	12.582	0.059	0.059	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.024	0.002	11.220	0.038	0.038	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.038	-0.028	10.513	0.010	0.010	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.853	0.918	11.895	-0.257	-0.257	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.024	0.021	7.214	0.040	0.040	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.985	1.012	7.691	0.330	0.330	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.893	0.966	8.961	-0.044	-0.044	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.001	-0.015	8.744	-0.007	-0.007	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.794	-0.864	4.401	1.721	2.492	0.061	-0.210	-0.623	-0.001
23	B	23	SER	0	-0.024	-0.034	7.123	-0.156	-0.156	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.015	-0.012	9.804	-0.067	-0.067	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.756	0.851	3.919	-1.408	-0.848	0.013	-0.158	-0.416	0.000
26	B	26	ARG	1	0.881	0.922	6.110	0.184	0.184	0.000	0.000	0.000	0.000
27	B	27	VAL	0	0.011	0.011	9.603	-0.055	-0.055	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.051	-0.038	11.185	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.011	0.026	10.528	0.006	0.006	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.060	0.000	11.547	-0.047	-0.047	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.889	-0.932	14.545	-0.120	-0.120	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.038	-0.023	16.778	-0.019	-0.019	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.020	0.003	16.183	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	34	LYS	1	0.921	0.948	18.184	0.107	0.107	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.820	-0.902	17.266	-0.266	-0.266	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.781	0.882	15.067	0.276	0.276	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.891	-0.928	20.302	-0.107	-0.107	0.000	0.000	0.000	0.000
38	B	38	VAL	0	-0.009	0.000	23.731	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.747	-0.845	25.895	-0.095	-0.095	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.864	0.927	29.230	0.078	0.078	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.019	0.018	32.183	0.002	0.002	0.000	0.000	0.000	0.000
42	B	42	HIS	0	-0.062	0.009	32.609	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.028	0.007	36.071	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	GLY	0	-0.034	-0.016	38.636	0.003	0.003	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.002	-0.023	35.771	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.008	0.001	30.393	0.001	0.001	0.000	0.000	0.000	0.000
47	B	47	ASN	0	-0.029	-0.011	32.960	0.004	0.004	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.013	-0.021	31.265	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.009	-0.021	25.700	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.826	-0.902	26.607	-0.073	-0.073	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.021	-0.005	20.473	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.839	-0.906	23.777	-0.137	-0.137	0.000	0.000	0.000	0.000
53	B	53	PRO	0	0.014	-0.002	22.552	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	54	VAL	0	-0.017	-0.011	21.719	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.932	-0.975	18.794	-0.191	-0.191	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.004	0.018	18.883	-0.023	-0.023	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.858	0.908	19.814	0.179	0.179	0.000	0.000	0.000	0.000
58	B	58	TYR	0	0.008	-0.004	21.409	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	59	MET	0	-0.032	-0.012	24.024	0.004	0.004	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.016	0.011	25.997	0.002	0.002	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.009	-0.034	29.246	0.000	0.000	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.037	0.011	31.209	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	GLY	0	0.025	0.023	34.641	0.001	0.001	0.000	0.000	0.000	0.000
64	B	64	SER	0	-0.043	-0.031	36.949	0.004	0.004	0.000	0.000	0.000	0.000
65	B	65	ASP	-1	-0.765	-0.905	38.568	-0.053	-0.053	0.000	0.000	0.000	0.000
66	B	66	GLY	0	-0.002	0.016	40.330	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	VAL	0	-0.022	0.000	36.774	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	ILE	0	0.008	0.001	34.228	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	VAL	0	-0.048	-0.014	31.570	0.000	0.000	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.052	0.031	28.936	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	TYR	0	-0.057	-0.039	26.187	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.745	-0.838	23.333	-0.189	-0.189	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.022	-0.035	20.357	0.002	0.002	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.882	-0.933	16.730	-0.361	-0.361	0.000	0.000	0.000	0.000
75	B	75	ASN	0	-0.023	0.017	16.916	0.051	0.051	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.020	-0.014	18.829	-0.023	-0.023	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.086	-0.053	20.055	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.919	0.948	18.768	0.210	0.210	0.000	0.000	0.000	0.000
79	B	79	GLN	0	-0.015	-0.008	17.707	-0.039	-0.039	0.000	0.000	0.000	0.000
80	B	80	SER	0	0.010	0.000	14.709	-0.016	-0.016	0.000	0.000	0.000	0.000
81	B	81	TYR	0	0.010	0.019	16.158	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	TYR	0	-0.082	-0.052	17.207	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	THR	0	-0.003	-0.019	21.693	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.075	-0.018	21.715	-0.008	-0.008	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.881	0.914	24.445	0.121	0.121	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.019	-0.019	27.798	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	VAL	0	-0.041	-0.026	28.554	0.002	0.002	0.000	0.000	0.000	0.000
88	B	88	CYS	0	-0.008	0.003	31.206	0.004	0.004	0.000	0.000	0.000	0.000
89	B	89	SER	0	-0.022	-0.028	33.857	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.013	0.030	36.477	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.046	0.004	39.225	0.001	0.001	0.000	0.000	0.000	0.000
92	B	92	ARG	1	0.863	0.904	38.950	0.058	0.058	0.000	0.000	0.000	0.000
93	B	93	ASP	-1	-0.889	-0.947	44.608	-0.047	-0.047	0.000	0.000	0.000	0.000
94	B	94	HIS	0	-0.071	-0.013	41.507	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	PRO	0	0.050	0.022	44.956	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.864	-0.941	44.284	-0.043	-0.043	0.000	0.000	0.000	0.000
97	B	97	VAL	0	-0.045	-0.005	42.070	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	HIS	0	-0.084	-0.019	40.343	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	ARG	1	0.945	0.982	44.002	0.030	0.030	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.009	-0.026	45.290	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	SER	0	-0.013	-0.010	40.342	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	102	VAL	0	0.019	0.024	37.249	0.002	0.002	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.796	-0.882	37.356	-0.037	-0.037	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.026	-0.051	34.479	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	VAL	0	-0.028	-0.016	31.417	0.001	0.001	0.000	0.000	0.000	0.000
106	B	106	GLN	0	0.002	0.011	30.169	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	TRP	0	-0.004	-0.005	27.041	0.002	0.002	0.000	0.000	0.000	0.000
108	B	108	TYR	0	0.006	-0.003	30.660	0.006	0.006	0.000	0.000	0.000	0.000
109	B	109	PRO	0	-0.004	-0.001	29.424	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	110	HIS	0	-0.073	-0.050	29.076	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.893	-0.943	30.444	-0.074	-0.074	0.000	0.000	0.000	0.000
112	B	112	THR	0	0.015	0.013	27.457	0.003	0.003	0.000	0.000	0.000	0.000
113	B	113	GLY	0	-0.008	0.001	30.280	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	MET	0	0.011	0.010	33.225	0.005	0.005	0.000	0.000	0.000	0.000
115	B	115	PHE	0	0.006	0.011	32.554	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	116	THR	0	0.028	0.020	34.235	0.005	0.005	0.000	0.000	0.000	0.000
117	B	117	SER	0	0.026	-0.020	35.346	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.010	0.024	37.823	0.003	0.003	0.000	0.000	0.000	0.000
119	B	119	SER	0	0.022	0.007	39.657	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	120	PHE	0	-0.027	-0.034	42.238	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	ASP	-1	-0.837	-0.887	44.816	-0.034	-0.034	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.770	0.874	46.277	0.022	0.022	0.000	0.000	0.000	0.000
123	B	123	THR	0	-0.005	-0.014	45.261	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	LEU	0	-0.002	-0.015	39.319	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.813	0.906	41.192	0.043	0.043	0.000	0.000	0.000	0.000
126	B	126	VAL	0	0.019	0.002	38.871	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	127	TRP	0	-0.008	-0.041	36.962	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.805	-0.910	37.333	-0.067	-0.067	0.000	0.000	0.000	0.000
129	B	129	THR	0	-0.010	-0.014	31.935	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	ASN	0	-0.063	-0.023	34.000	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	131	THR	0	-0.035	-0.021	36.142	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.028	-0.001	35.994	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	GLN	0	-0.031	-0.019	38.954	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	THR	0	-0.024	-0.012	41.353	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.010	0.008	41.515	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.874	-0.936	42.982	-0.036	-0.036	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.057	-0.026	43.690	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	138	PHE	0	0.008	0.002	43.423	0.002	0.002	0.000	0.000	0.000	0.000
139	B	139	ASN	0	0.000	-0.017	46.676	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.028	0.002	44.812	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.908	-0.952	49.751	-0.017	-0.017	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.837	-0.921	49.244	-0.018	-0.018	0.000	0.000	0.000	0.000
143	B	143	THR	0	-0.032	0.002	45.785	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.020	0.009	41.101	0.002	0.002	0.000	0.000	0.000	0.000
145	B	145	TYR	0	-0.094	-0.043	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	SER	0	0.040	0.015	36.513	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	147	HIS	0	0.015	0.027	35.725	0.005	0.005	0.000	0.000	0.000	0.000
148	B	148	HIS	0	0.026	0.023	30.479	0.001	0.001	0.000	0.000	0.000	0.000
149	B	149	MET	0	0.053	0.033	33.643	0.003	0.003	0.000	0.000	0.000	0.000
150	B	150	SER	0	0.017	-0.001	32.844	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	151	PRO	0	0.012	0.018	27.909	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.013	0.006	29.323	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.124	-0.118	30.793	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	154	THR	0	0.111	0.066	33.301	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.813	0.903	34.952	0.032	0.032	0.000	0.000	0.000	0.000
156	B	156	HIS	0	-0.100	-0.057	37.498	0.002	0.002	0.000	0.000	0.000	0.000
157	B	157	CYS	0	0.041	0.021	38.281	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	LEU	0	-0.020	0.002	40.132	0.000	0.000	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.019	0.018	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.058	-0.031	38.708	0.003	0.003	0.000	0.000	0.000	0.000
161	B	161	VAL	0	0.016	-0.012	39.460	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.015	-0.007	40.964	0.002	0.002	0.000	0.000	0.000	0.000
163	B	163	THR	0	0.026	0.012	42.506	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	164	ARG	1	0.893	0.925	45.578	0.020	0.020	0.000	0.000	0.000	0.000
165	B	165	GLY	0	0.015	0.016	48.044	0.002	0.002	0.000	0.000	0.000	0.000
166	B	166	PRO	0	0.011	-0.003	48.295	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.879	0.949	48.896	0.013	0.013	0.000	0.000	0.000	0.000
168	B	168	VAL	0	0.017	0.007	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	GLN	0	-0.009	0.007	44.910	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.010	-0.001	42.022	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	CYS	0	0.002	-0.004	43.286	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.859	-0.953	42.899	-0.032	-0.032	0.000	0.000	0.000	0.000
173	B	173	LEU	0	0.051	0.036	38.493	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	LYS	1	0.911	0.993	42.696	0.028	0.028	0.000	0.000	0.000	0.000
175	B	175	SER	0	-0.090	-0.073	44.561	0.003	0.003	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.119	0.071	46.536	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	177	SER	0	-0.045	-0.033	47.383	0.001	0.001	0.000	0.000	0.000	0.000
178	B	178	CYS	0	0.020	0.027	47.237	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	SER	0	0.004	0.013	48.533	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	HIS	0	-0.072	-0.036	46.289	0.001	0.001	0.000	0.000	0.000	0.000
181	B	181	ILE	0	0.033	0.012	47.920	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.005	0.018	43.808	0.001	0.001	0.000	0.000	0.000	0.000
183	B	183	GLN	0	0.016	-0.010	47.819	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	184	GLY	0	0.023	-0.004	49.801	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	HIS	0	-0.034	-0.010	44.111	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.907	0.930	48.679	0.002	0.002	0.000	0.000	0.000	0.000
187	B	187	GLN	0	-0.075	-0.032	48.466	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.799	-0.897	45.748	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	189	ILE	0	-0.045	0.026	41.688	0.002	0.002	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.066	-0.043	40.339	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.005	-0.012	36.075	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	192	VAL	0	-0.033	-0.022	36.821	0.003	0.003	0.000	0.000	0.000	0.000
193	B	193	SER	0	0.028	0.015	32.284	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	194	TRP	0	0.017	0.002	33.365	0.006	0.006	0.000	0.000	0.000	0.000
195	B	195	SER	0	-0.028	-0.009	32.135	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	PRO	0	0.014	0.011	27.185	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	197	ARG	1	0.887	0.957	27.671	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	198	TYR	0	-0.005	-0.027	30.489	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	199	ASP	-1	-0.719	-0.839	34.213	-0.030	-0.030	0.000	0.000	0.000	0.000
200	B	200	TYR	0	0.024	0.000	35.817	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.028	-0.004	36.276	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.017	0.022	36.423	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	ALA	0	-0.007	-0.006	35.797	0.003	0.003	0.000	0.000	0.000	0.000
204	B	204	THR	0	0.013	0.006	37.765	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.012	0.010	38.579	0.003	0.003	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.026	-0.004	40.505	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	207	ALA	0	-0.018	-0.027	43.642	0.002	0.002	0.000	0.000	0.000	0.000
208	B	208	ASP	-1	-0.785	-0.881	45.392	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	209	SER	0	-0.035	-0.037	44.197	0.001	0.001	0.000	0.000	0.000	0.000
210	B	210	ARG	1	0.823	0.918	44.135	0.002	0.002	0.000	0.000	0.000	0.000
211	B	211	VAL	0	0.021	0.001	38.144	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	LYS	1	0.865	0.949	41.562	0.005	0.005	0.000	0.000	0.000	0.000
213	B	213	LEU	0	0.051	0.032	36.373	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	214	TRP	0	0.003	-0.019	40.616	0.002	0.002	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.710	-0.814	40.896	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	216	VAL	0	0.044	0.025	41.293	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.826	0.892	41.808	0.013	0.013	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.793	0.897	44.972	0.010	0.010	0.000	0.000	0.000	0.000
219	B	219	ALA	0	0.040	0.026	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	SER	0	-0.009	-0.007	51.314	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	GLY	0	-0.001	0.005	49.856	0.001	0.001	0.000	0.000	0.000	0.000
222	B	222	CYS	0	-0.055	-0.021	44.741	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.054	-0.033	40.942	0.001	0.001	0.000	0.000	0.000	0.000
224	B	224	ILE	0	0.028	0.017	39.504	0.001	0.001	0.000	0.000	0.000	0.000
225	B	225	THR	0	0.004	-0.009	43.191	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	226	LEU	0	-0.013	0.003	37.320	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	ASP	-1	-0.772	-0.877	41.776	0.010	0.010	0.000	0.000	0.000	0.000
228	B	228	GLN	0	-0.031	-0.030	40.182	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	HIS	0	0.022	0.012	40.619	0.004	0.004	0.000	0.000	0.000	0.000
230	B	230	ASN	0	-0.045	-0.022	38.478	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.020	0.008	42.764	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	LYS	1	0.898	0.959	40.994	-0.025	-0.025	0.000	0.000	0.000	0.000
233	B	233	LYS	1	0.825	0.916	45.920	-0.016	-0.016	0.000	0.000	0.000	0.000
234	B	234	SER	0	0.034	0.020	49.043	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	235	GLN	0	-0.073	-0.046	48.729	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.059	0.045	53.359	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	VAL	0	0.148	0.057	54.107	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.923	-0.975	53.636	0.002	0.002	0.000	0.000	0.000	0.000
239	B	239	SER	0	-0.116	-0.039	51.508	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	ALA	0	0.007	-0.002	49.486	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	ASN	0	-0.042	-0.038	46.204	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	242	THR	0	0.002	0.013	45.167	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	243	ALA	0	0.022	0.013	39.727	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	HIS	0	-0.048	-0.017	35.982	0.002	0.002	0.000	0.000	0.000	0.000
245	B	245	ASN	0	-0.017	-0.015	41.475	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	GLY	0	0.041	0.018	43.294	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	LYS	1	0.844	0.955	42.492	0.012	0.012	0.000	0.000	0.000	0.000
248	B	248	VAL	0	-0.001	0.002	38.307	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	ASN	0	-0.008	-0.019	38.134	0.001	0.001	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.017	0.027	34.255	-0.003	-0.003	0.000	0.000	0.000	0.000
251	B	251	LEU	0	-0.020	-0.027	33.494	0.004	0.004	0.000	0.000	0.000	0.000
252	B	252	CYS	0	-0.001	0.011	27.334	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	253	PHE	0	0.009	0.014	29.064	0.006	0.006	0.000	0.000	0.000	0.000
254	B	254	THR	0	0.010	0.004	25.613	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	255	SER	0	0.004	-0.026	21.702	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	256	ASP	-1	-0.846	-0.910	23.895	0.011	0.011	0.000	0.000	0.000	0.000
257	B	257	GLY	0	0.004	-0.008	25.553	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	258	LEU	0	-0.101	-0.028	27.973	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	HIS	0	0.008	-0.010	28.059	0.005	0.005	0.000	0.000	0.000	0.000
260	B	260	LEU	0	-0.037	-0.014	30.356	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	261	LEU	0	0.022	0.024	26.976	0.004	0.004	0.000	0.000	0.000	0.000
262	B	262	THR	0	0.003	-0.015	31.589	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	263	VAL	0	0.016	0.010	31.957	0.003	0.003	0.000	0.000	0.000	0.000
264	B	264	GLY	0	0.034	0.017	34.913	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	265	THR	0	0.006	-0.012	37.705	0.000	0.000	0.000	0.000	0.000	0.000
266	B	266	ASP	-1	-0.774	-0.852	38.919	0.007	0.007	0.000	0.000	0.000	0.000
267	B	267	ASN	0	-0.041	-0.032	36.725	0.003	0.003	0.000	0.000	0.000	0.000
268	B	268	ARG	1	0.968	0.983	34.430	-0.018	-0.018	0.000	0.000	0.000	0.000
269	B	269	MET	0	0.006	0.014	27.436	-0.006	-0.006	0.000	0.000	0.000	0.000
270	B	270	ARG	1	0.852	0.942	32.626	-0.008	-0.008	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.045	0.036	27.904	-0.004	-0.004	0.000	0.000	0.000	0.000
272	B	272	TRP	0	-0.052	-0.031	31.721	0.003	0.003	0.000	0.000	0.000	0.000
273	B	273	ASN	0	0.057	0.040	32.949	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	274	SER	0	-0.065	-0.045	32.472	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	SER	0	-0.054	-0.010	34.781	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	ASN	0	0.025	-0.024	37.198	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	GLY	0	0.019	0.017	37.855	0.000	0.000	0.000	0.000	0.000	0.000
278	B	278	GLU	-1	-0.912	-0.943	37.283	0.026	0.026	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.025	-0.032	35.662	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.005	-0.029	31.425	0.003	0.003	0.000	0.000	0.000	0.000
281	B	281	LEU	0	-0.082	-0.042	32.953	0.003	0.003	0.000	0.000	0.000	0.000
282	B	282	VAL	0	0.007	0.025	27.364	0.003	0.003	0.000	0.000	0.000	0.000
283	B	283	ASN	0	0.038	0.011	28.678	-0.008	-0.008	0.000	0.000	0.000	0.000
284	B	284	TYR	0	-0.013	-0.033	25.882	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	285	GLY	0	-0.009	0.009	28.898	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	286	LYS	1	0.793	0.881	31.469	-0.011	-0.011	0.000	0.000	0.000	0.000
287	B	287	VAL	0	0.039	0.016	30.046	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	CYS	0	-0.072	-0.006	32.678	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	289	ASN	0	0.058	0.026	34.248	-0.006	-0.006	0.000	0.000	0.000	0.000
290	B	290	ASN	0	0.028	-0.006	36.572	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	SER	0	-0.014	0.010	37.669	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	LYS	1	1.012	0.991	39.773	0.013	0.013	0.000	0.000	0.000	0.000
293	B	293	LYS	1	0.769	0.885	37.202	0.036	0.036	0.000	0.000	0.000	0.000
294	B	294	GLY	0	0.077	0.026	37.875	0.002	0.002	0.000	0.000	0.000	0.000
295	B	295	LEU	0	-0.076	-0.039	32.519	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	296	LYS	1	0.871	0.944	30.483	0.041	0.041	0.000	0.000	0.000	0.000
297	B	297	PHE	0	-0.038	-0.024	27.588	-0.001	-0.001	0.000	0.000	0.000	0.000
298	B	298	THR	0	0.036	0.027	22.661	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	299	VAL	0	0.002	0.005	22.445	0.008	0.008	0.000	0.000	0.000	0.000
300	B	300	SER	0	-0.047	0.018	17.258	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	301	CYS	0	0.034	-0.004	17.518	0.006	0.006	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.026	0.018	15.154	-0.016	-0.016	0.000	0.000	0.000	0.000
303	B	303	CYS	0	-0.038	-0.009	13.155	0.009	0.009	0.000	0.000	0.000	0.000
304	B	304	SER	0	-0.040	-0.020	12.400	-0.011	-0.011	0.000	0.000	0.000	0.000
305	B	305	SER	0	0.029	0.017	14.562	-0.010	-0.010	0.000	0.000	0.000	0.000
306	B	306	GLU	-1	-0.815	-0.880	16.865	0.002	0.002	0.000	0.000	0.000	0.000
307	B	307	PHE	0	0.009	-0.013	14.744	0.006	0.006	0.000	0.000	0.000	0.000
308	B	308	VAL	0	0.023	0.009	20.424	-0.010	-0.010	0.000	0.000	0.000	0.000
309	B	309	PHE	0	-0.022	-0.015	17.908	0.005	0.005	0.000	0.000	0.000	0.000
310	B	310	VAL	0	0.033	0.003	23.863	-0.006	-0.006	0.000	0.000	0.000	0.000
311	B	311	PRO	0	0.041	0.019	27.393	0.003	0.003	0.000	0.000	0.000	0.000
312	B	312	TYR	0	0.046	0.019	28.574	0.005	0.005	0.000	0.000	0.000	0.000
313	B	313	GLY	0	0.012	0.013	29.955	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	314	SER	0	-0.007	-0.009	31.142	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	315	THR	0	-0.061	-0.037	26.206	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	316	ILE	0	0.025	0.011	23.840	0.000	0.000	0.000	0.000	0.000	0.000
317	B	317	ALA	0	-0.035	0.002	23.803	0.002	0.002	0.000	0.000	0.000	0.000
318	B	318	VAL	0	0.023	0.018	18.701	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	319	TYR	0	0.014	0.010	22.060	0.008	0.008	0.000	0.000	0.000	0.000
320	B	320	THR	0	0.009	-0.006	18.733	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	321	VAL	0	-0.012	0.003	21.447	0.001	0.001	0.000	0.000	0.000	0.000
322	B	322	TYR	0	0.063	0.037	22.573	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	323	SER	0	-0.003	-0.003	20.442	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	324	GLY	0	0.023	0.013	23.706	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	325	GLU	-1	-0.947	-0.966	21.235	0.074	0.074	0.000	0.000	0.000	0.000
326	B	326	GLN	0	-0.048	-0.042	22.297	-0.005	-0.005	0.000	0.000	0.000	0.000
327	B	327	ILE	0	-0.041	-0.019	16.698	0.007	0.007	0.000	0.000	0.000	0.000
328	B	328	THR	0	0.053	0.015	18.179	0.003	0.003	0.000	0.000	0.000	0.000
329	B	329	MET	0	-0.047	-0.017	20.915	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	330	LEU	0	0.002	0.013	18.560	0.000	0.000	0.000	0.000	0.000	0.000
331	B	331	LYS	1	0.982	0.956	22.317	0.005	0.005	0.000	0.000	0.000	0.000
332	B	332	GLY	0	0.036	0.021	24.424	-0.004	-0.004	0.000	0.000	0.000	0.000
333	B	333	HIS	0	-0.028	0.031	25.767	-0.005	-0.005	0.000	0.000	0.000	0.000
334	B	334	TYR	0	0.013	-0.003	29.226	0.005	0.005	0.000	0.000	0.000	0.000
335	B	335	LYS	1	0.812	0.905	32.554	0.045	0.045	0.000	0.000	0.000	0.000
336	B	336	THR	0	-0.021	-0.024	32.629	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	337	VAL	0	0.009	0.013	28.097	-0.003	-0.003	0.000	0.000	0.000	0.000
338	B	338	ASP	-1	-0.803	-0.876	31.480	-0.029	-0.029	0.000	0.000	0.000	0.000
339	B	339	CYS	0	-0.065	0.008	29.468	0.001	0.001	0.000	0.000	0.000	0.000
340	B	340	CYS	0	0.011	-0.004	24.205	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	341	VAL	0	0.006	0.010	22.984	0.009	0.009	0.000	0.000	0.000	0.000
342	B	342	PHE	0	0.067	0.018	15.084	-0.008	-0.008	0.000	0.000	0.000	0.000
343	B	343	GLN	0	-0.007	0.004	15.593	0.009	0.009	0.000	0.000	0.000	0.000
344	B	344	SER	0	0.022	-0.007	15.484	-0.013	-0.013	0.000	0.000	0.000	0.000
345	B	345	ASN	0	-0.049	-0.021	13.899	0.020	0.020	0.000	0.000	0.000	0.000
346	B	346	PHE	0	0.010	-0.007	10.703	-0.044	-0.044	0.000	0.000	0.000	0.000
347	B	347	GLN	0	-0.047	-0.004	9.682	-0.013	-0.013	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.748	-0.847	13.141	-0.302	-0.302	0.000	0.000	0.000	0.000
349	B	349	LEU	0	-0.059	-0.027	15.477	0.026	0.026	0.000	0.000	0.000	0.000
350	B	350	TYR	0	0.021	0.008	17.670	-0.003	-0.003	0.000	0.000	0.000	0.000
351	B	351	SER	0	-0.016	-0.021	22.366	0.010	0.010	0.000	0.000	0.000	0.000
352	B	352	GLY	0	0.055	0.027	25.622	-0.005	-0.005	0.000	0.000	0.000	0.000
353	B	353	SER	0	0.037	0.019	29.259	0.009	0.009	0.000	0.000	0.000	0.000
354	B	354	ARG	1	0.872	0.911	31.924	0.028	0.028	0.000	0.000	0.000	0.000
355	B	355	ASP	-1	-0.852	-0.935	31.551	-0.055	-0.055	0.000	0.000	0.000	0.000
356	B	356	CYS	0	-0.067	-0.028	34.154	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	357	ASN	0	0.053	0.040	27.919	-0.001	-0.001	0.000	0.000	0.000	0.000
358	B	358	ILE	0	0.042	0.019	25.218	0.006	0.006	0.000	0.000	0.000	0.000
359	B	359	LEU	0	-0.057	-0.012	23.851	-0.007	-0.007	0.000	0.000	0.000	0.000
360	B	360	ALA	0	0.062	0.037	19.211	0.001	0.001	0.000	0.000	0.000	0.000
361	B	361	TRP	0	-0.068	-0.050	18.425	0.008	0.008	0.000	0.000	0.000	0.000
362	B	362	VAL	0	0.046	0.012	13.140	0.004	0.004	0.000	0.000	0.000	0.000
363	B	363	PRO	0	-0.017	-0.004	10.111	0.020	0.020	0.000	0.000	0.000	0.000
364	B	364	SER	0	-0.056	-0.045	10.755	-0.093	-0.093	0.000	0.000	0.000	0.000
365	B	365	LEU	0	-0.004	0.000	5.714	-0.016	-0.016	0.000	0.000	0.000	0.000

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