FMO DATABASE

FMODB ID: 8N23Y

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	365
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6083806.364897
FMO2-HF: Nuclear repulsion	5938712.854416
FMO2-HF: Total energy	-145093.510481
FMO2-MP2: Total energy	-145509.505804

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.
-9.799	-1.835	2.709	-3.413	-7.259	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 : 0.071 / 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	B	3	GLY	0	0.025	0.013	3.021	-4.240	-1.543	0.093	-1.252	-1.538	0.007
4	B	4	PHE	0	0.028	0.011	2.328	-2.769	-1.093	2.145	-1.021	-2.800	0.002
5	B	5	LEU	0	0.009	-0.004	2.670	-1.727	-0.132	0.274	-0.418	-1.451	0.001
6	B	6	SER	0	0.001	0.005	5.944	-0.152	-0.152	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.043	0.027	7.433	-0.103	-0.103	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.968	0.967	6.500	0.028	0.028	0.000	0.000	0.000	0.000
9	B	9	GLN	0	-0.085	-0.046	9.251	-0.057	-0.057	0.000	0.000	0.000	0.000
10	B	10	THR	0	-0.061	-0.011	11.576	-0.056	-0.056	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.010	0.011	12.894	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.011	0.003	11.529	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.944	-0.978	10.280	0.432	0.432	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.826	-0.935	12.576	0.135	0.135	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.030	0.018	11.439	0.048	0.048	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.037	-0.031	10.983	0.022	0.022	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.982	0.992	11.517	-0.322	-0.322	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.004	0.013	7.222	0.020	0.020	0.000	0.000	0.000	0.000
19	B	19	ARG	1	0.981	1.012	7.693	0.259	0.259	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.945	0.990	9.420	-0.089	-0.089	0.000	0.000	0.000	0.000
21	B	21	ALA	0	0.044	-0.012	8.730	-0.024	-0.024	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.792	-0.858	4.109	1.915	2.942	0.122	-0.369	-0.780	-0.002
23	B	23	SER	0	-0.042	-0.032	7.132	-0.180	-0.180	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.089	-0.018	10.073	-0.077	-0.077	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.828	0.882	3.191	-1.807	-0.838	0.075	-0.353	-0.690	-0.001
26	B	26	ARG	1	0.919	0.961	7.084	0.425	0.425	0.000	0.000	0.000	0.000
27	B	27	VAL	0	-0.002	0.006	9.609	-0.047	-0.047	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.038	-0.030	11.201	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	29	GLY	0	-0.008	0.018	10.594	0.012	0.012	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.073	-0.011	11.616	-0.051	-0.051	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.913	-0.968	14.625	-0.195	-0.195	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.019	-0.014	16.811	-0.020	-0.020	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.000	-0.008	16.061	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	34	LYS	1	0.906	0.943	17.988	0.154	0.154	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.830	-0.916	17.035	-0.305	-0.305	0.000	0.000	0.000	0.000
36	B	36	ARG	1	0.809	0.914	14.382	0.352	0.352	0.000	0.000	0.000	0.000
37	B	37	ASP	-1	-0.885	-0.926	20.116	-0.141	-0.141	0.000	0.000	0.000	0.000
38	B	38	VAL	0	-0.035	-0.019	23.589	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.810	-0.872	25.769	-0.115	-0.115	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.901	0.922	29.098	0.098	0.098	0.000	0.000	0.000	0.000
41	B	41	ILE	0	0.013	0.019	31.966	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	HIS	0	-0.076	-0.019	32.550	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.032	0.018	35.984	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	GLY	0	-0.025	-0.016	38.522	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.001	-0.023	35.687	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.002	0.007	30.260	0.002	0.002	0.000	0.000	0.000	0.000
47	B	47	ASN	0	-0.044	-0.027	32.914	0.002	0.002	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.048	-0.046	31.169	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.007	-0.024	25.796	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.839	-0.906	26.623	-0.084	-0.084	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.019	-0.015	20.484	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	52	GLU	-1	-0.829	-0.907	23.372	-0.150	-0.150	0.000	0.000	0.000	0.000
53	B	53	PRO	0	-0.008	0.000	22.554	-0.010	-0.010	0.000	0.000	0.000	0.000
54	B	54	VAL	0	-0.019	-0.017	21.796	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.933	-0.970	18.800	-0.190	-0.190	0.000	0.000	0.000	0.000
56	B	56	GLY	0	-0.016	0.007	18.818	-0.026	-0.026	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.866	0.926	19.716	0.196	0.196	0.000	0.000	0.000	0.000
58	B	58	TYR	0	0.017	-0.003	21.272	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	MET	0	-0.021	-0.005	23.933	0.004	0.004	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.009	0.011	25.887	0.002	0.002	0.000	0.000	0.000	0.000
61	B	61	SER	0	0.015	0.005	29.167	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.038	0.007	31.103	0.003	0.003	0.000	0.000	0.000	0.000
63	B	63	GLY	0	0.023	0.017	34.554	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	SER	0	0.004	-0.024	36.838	0.005	0.005	0.000	0.000	0.000	0.000
65	B	65	ASP	-1	-0.823	-0.927	38.549	-0.065	-0.065	0.000	0.000	0.000	0.000
66	B	66	GLY	0	-0.003	0.014	40.214	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	VAL	0	-0.018	0.001	36.607	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	ILE	0	0.027	0.012	34.182	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	69	VAL	0	-0.053	-0.021	31.181	0.001	0.001	0.000	0.000	0.000	0.000
70	B	70	LEU	0	0.057	0.029	28.822	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	TYR	0	-0.039	-0.021	26.138	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.764	-0.853	22.865	-0.217	-0.217	0.000	0.000	0.000	0.000
73	B	73	LEU	0	-0.033	-0.039	20.119	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.877	-0.952	16.473	-0.409	-0.409	0.000	0.000	0.000	0.000
75	B	75	ASN	0	-0.065	-0.002	17.443	0.048	0.048	0.000	0.000	0.000	0.000
76	B	76	SER	0	0.008	-0.003	18.734	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	77	SER	0	-0.087	-0.035	19.511	0.002	0.002	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.942	0.956	18.600	0.240	0.240	0.000	0.000	0.000	0.000
79	B	79	GLN	0	-0.017	-0.007	17.479	-0.052	-0.052	0.000	0.000	0.000	0.000
80	B	80	SER	0	0.041	0.023	14.363	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	81	TYR	0	-0.008	0.006	15.915	0.002	0.002	0.000	0.000	0.000	0.000
82	B	82	TYR	0	-0.054	-0.027	17.181	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	THR	0	0.039	0.011	21.500	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	CYS	0	-0.077	-0.027	22.253	-0.011	-0.011	0.000	0.000	0.000	0.000
85	B	85	LYS	1	0.900	0.922	24.337	0.141	0.141	0.000	0.000	0.000	0.000
86	B	86	ALA	0	-0.020	-0.026	27.660	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	VAL	0	-0.046	-0.023	28.449	0.002	0.002	0.000	0.000	0.000	0.000
88	B	88	CYS	0	-0.004	0.008	30.964	0.005	0.005	0.000	0.000	0.000	0.000
89	B	89	SER	0	-0.029	-0.034	33.651	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.011	0.031	36.282	0.003	0.003	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.050	0.003	39.063	0.001	0.001	0.000	0.000	0.000	0.000
92	B	92	ARG	1	0.867	0.908	38.877	0.070	0.070	0.000	0.000	0.000	0.000
93	B	93	ASP	-1	-0.894	-0.952	44.464	-0.055	-0.055	0.000	0.000	0.000	0.000
94	B	94	HIS	0	-0.055	0.000	41.649	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	PRO	0	0.047	0.026	44.783	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.898	-0.956	44.375	-0.048	-0.048	0.000	0.000	0.000	0.000
97	B	97	VAL	0	-0.047	-0.013	42.419	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	HIS	0	-0.084	-0.038	40.317	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	ARG	1	0.944	0.984	43.909	0.036	0.036	0.000	0.000	0.000	0.000
100	B	100	TYR	0	-0.010	-0.026	45.213	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	SER	0	-0.021	-0.003	40.059	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	102	VAL	0	0.019	0.028	37.356	0.003	0.003	0.000	0.000	0.000	0.000
103	B	103	GLU	-1	-0.875	-0.944	37.308	-0.048	-0.048	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.018	-0.044	34.467	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	VAL	0	0.012	0.003	31.507	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	GLN	0	0.000	0.012	30.623	0.000	0.000	0.000	0.000	0.000	0.000
107	B	107	TRP	0	-0.021	-0.003	27.049	0.003	0.003	0.000	0.000	0.000	0.000
108	B	108	TYR	0	0.019	-0.003	30.673	0.006	0.006	0.000	0.000	0.000	0.000
109	B	109	PRO	0	-0.024	0.001	29.601	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	110	HIS	0	-0.061	-0.051	29.166	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.883	-0.941	30.539	-0.077	-0.077	0.000	0.000	0.000	0.000
112	B	112	THR	0	0.023	0.014	27.438	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	GLY	0	-0.016	-0.002	30.262	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	114	MET	0	0.023	0.015	33.202	0.006	0.006	0.000	0.000	0.000	0.000
115	B	115	PHE	0	0.003	0.011	32.401	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	116	THR	0	0.020	0.016	34.212	0.006	0.006	0.000	0.000	0.000	0.000
117	B	117	SER	0	0.026	-0.003	35.333	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	118	SER	0	-0.007	0.028	37.802	0.004	0.004	0.000	0.000	0.000	0.000
119	B	119	SER	0	0.032	0.018	39.640	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	120	PHE	0	-0.032	-0.041	42.217	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	ASP	-1	-0.827	-0.897	44.799	-0.041	-0.041	0.000	0.000	0.000	0.000
122	B	122	LYS	1	0.881	0.936	46.251	0.028	0.028	0.000	0.000	0.000	0.000
123	B	123	THR	0	-0.013	-0.001	44.967	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	LEU	0	0.012	-0.014	39.552	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	125	LYS	1	0.831	0.915	41.186	0.050	0.050	0.000	0.000	0.000	0.000
126	B	126	VAL	0	0.023	0.011	39.275	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	127	TRP	0	-0.043	-0.055	36.896	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	ASP	-1	-0.832	-0.923	37.283	-0.072	-0.072	0.000	0.000	0.000	0.000
129	B	129	THR	0	-0.019	-0.016	32.475	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	ASN	0	-0.041	-0.013	34.047	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	131	THR	0	-0.030	-0.038	36.006	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	LEU	0	-0.014	0.022	35.802	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	GLN	0	-0.030	-0.021	38.815	0.004	0.004	0.000	0.000	0.000	0.000
134	B	134	THR	0	-0.026	-0.013	41.264	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	ALA	0	0.013	0.007	41.232	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ASP	-1	-0.876	-0.930	42.974	-0.040	-0.040	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.063	-0.030	43.678	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	138	PHE	0	-0.003	0.002	43.548	0.003	0.003	0.000	0.000	0.000	0.000
139	B	139	ASN	0	-0.007	-0.022	46.690	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.007	-0.005	44.915	0.001	0.001	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.937	-0.967	49.799	-0.021	-0.021	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.944	-0.990	49.516	-0.022	-0.022	0.000	0.000	0.000	0.000
143	B	143	THR	0	-0.059	-0.015	45.737	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.020	0.012	41.139	0.002	0.002	0.000	0.000	0.000	0.000
145	B	145	TYR	0	-0.091	-0.041	40.731	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	SER	0	0.027	0.003	36.390	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	147	HIS	0	-0.011	0.001	36.042	0.006	0.006	0.000	0.000	0.000	0.000
148	B	148	HIS	0	0.017	0.022	30.643	0.001	0.001	0.000	0.000	0.000	0.000
149	B	149	MET	0	0.065	0.048	33.862	0.004	0.004	0.000	0.000	0.000	0.000
150	B	150	SER	0	0.010	-0.002	32.995	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	151	PRO	0	0.030	0.023	28.375	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.036	0.004	29.515	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.173	-0.169	31.022	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	THR	0	0.121	0.056	33.509	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	LYS	1	0.845	0.935	34.863	0.031	0.031	0.000	0.000	0.000	0.000
156	B	156	HIS	0	-0.050	-0.024	37.831	0.001	0.001	0.000	0.000	0.000	0.000
157	B	157	CYS	0	0.047	0.014	38.443	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	LEU	0	-0.033	-0.002	40.270	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.032	0.014	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	160	ALA	0	-0.061	-0.028	38.912	0.003	0.003	0.000	0.000	0.000	0.000
161	B	161	VAL	0	0.027	-0.007	39.576	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	162	GLY	0	0.010	-0.021	41.095	0.003	0.003	0.000	0.000	0.000	0.000
163	B	163	THR	0	0.022	0.011	42.615	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	164	ARG	1	0.921	0.956	45.665	0.026	0.026	0.000	0.000	0.000	0.000
165	B	165	GLY	0	0.048	0.031	48.129	0.002	0.002	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.002	-0.007	48.421	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.891	0.948	49.063	0.016	0.016	0.000	0.000	0.000	0.000
168	B	168	VAL	0	0.008	0.007	43.229	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	GLN	0	0.012	0.017	45.062	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	LEU	0	-0.007	0.003	42.278	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	171	CYS	0	0.003	-0.007	43.453	0.002	0.002	0.000	0.000	0.000	0.000
172	B	172	ASP	-1	-0.834	-0.934	43.017	-0.033	-0.033	0.000	0.000	0.000	0.000
173	B	173	LEU	0	0.040	0.031	38.530	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	LYS	1	0.860	0.976	42.778	0.030	0.030	0.000	0.000	0.000	0.000
175	B	175	SER	0	-0.065	-0.065	44.656	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.105	0.059	46.605	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	177	SER	0	-0.036	-0.031	47.509	0.001	0.001	0.000	0.000	0.000	0.000
178	B	178	CYS	0	0.026	0.025	47.238	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.002	0.010	48.649	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	HIS	0	-0.080	-0.027	46.099	0.001	0.001	0.000	0.000	0.000	0.000
181	B	181	ILE	0	0.053	0.016	48.076	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.002	0.016	43.747	0.001	0.001	0.000	0.000	0.000	0.000
183	B	183	GLN	0	0.003	-0.010	48.018	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	184	GLY	0	0.005	-0.017	50.027	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	HIS	0	-0.050	-0.022	44.344	0.001	0.001	0.000	0.000	0.000	0.000
186	B	186	ARG	1	0.908	0.937	48.874	0.005	0.005	0.000	0.000	0.000	0.000
187	B	187	GLN	0	-0.067	-0.027	48.476	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	GLU	-1	-0.822	-0.909	45.931	-0.018	-0.018	0.000	0.000	0.000	0.000
189	B	189	ILE	0	-0.027	0.033	41.901	0.001	0.001	0.000	0.000	0.000	0.000
190	B	190	LEU	0	-0.061	-0.036	40.396	-0.002	-0.002	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.007	-0.015	36.231	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	VAL	0	-0.037	-0.019	36.934	0.004	0.004	0.000	0.000	0.000	0.000
193	B	193	SER	0	0.022	0.006	32.435	-0.005	-0.005	0.000	0.000	0.000	0.000
194	B	194	TRP	0	0.035	0.005	33.578	0.006	0.006	0.000	0.000	0.000	0.000
195	B	195	SER	0	-0.026	-0.011	32.359	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	196	PRO	0	0.006	0.030	27.551	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	197	ARG	1	0.894	0.949	28.034	-0.006	-0.006	0.000	0.000	0.000	0.000
198	B	198	TYR	0	-0.018	-0.029	30.798	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	ASP	-1	-0.723	-0.820	34.516	-0.029	-0.029	0.000	0.000	0.000	0.000
200	B	200	TYR	0	0.016	-0.005	36.083	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	201	ILE	0	-0.017	0.005	36.542	0.001	0.001	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.025	0.019	36.672	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	203	ALA	0	-0.034	-0.013	36.054	0.004	0.004	0.000	0.000	0.000	0.000
204	B	204	THR	0	0.010	0.011	37.965	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	205	ALA	0	0.019	0.011	38.740	0.003	0.003	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.050	0.027	40.690	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	207	ALA	0	-0.011	-0.030	43.806	0.001	0.001	0.000	0.000	0.000	0.000
208	B	208	ASP	-1	-0.841	-0.913	45.536	-0.009	-0.009	0.000	0.000	0.000	0.000
209	B	209	SER	0	-0.049	-0.047	44.237	0.002	0.002	0.000	0.000	0.000	0.000
210	B	210	ARG	1	0.820	0.919	44.233	0.005	0.005	0.000	0.000	0.000	0.000
211	B	211	VAL	0	0.040	0.015	38.510	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	212	LYS	1	0.888	0.964	41.794	0.009	0.009	0.000	0.000	0.000	0.000
213	B	213	LEU	0	0.051	0.042	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	214	TRP	0	0.012	-0.017	40.887	0.003	0.003	0.000	0.000	0.000	0.000
215	B	215	ASP	-1	-0.755	-0.866	41.163	-0.012	-0.012	0.000	0.000	0.000	0.000
216	B	216	VAL	0	0.035	0.025	41.494	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.809	0.896	42.321	0.012	0.012	0.000	0.000	0.000	0.000
218	B	218	ARG	1	0.857	0.932	46.017	0.009	0.009	0.000	0.000	0.000	0.000
219	B	219	ALA	0	0.051	0.031	48.524	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	SER	0	-0.021	-0.015	51.539	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.012	0.017	50.129	0.001	0.001	0.000	0.000	0.000	0.000
222	B	222	CYS	0	-0.059	-0.020	44.943	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	LEU	0	-0.062	-0.033	41.380	0.001	0.001	0.000	0.000	0.000	0.000
224	B	224	ILE	0	0.028	0.012	39.914	0.002	0.002	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.014	-0.033	43.479	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	226	LEU	0	-0.021	0.000	37.350	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	ASP	-1	-0.785	-0.886	41.813	0.008	0.008	0.000	0.000	0.000	0.000
228	B	228	GLN	0	-0.006	-0.010	40.318	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	HIS	0	-0.050	-0.041	40.741	0.004	0.004	0.000	0.000	0.000	0.000
230	B	230	ASN	0	-0.005	0.023	38.450	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.047	0.024	42.724	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	LYS	1	0.904	0.955	40.982	-0.025	-0.025	0.000	0.000	0.000	0.000
233	B	233	LYS	1	0.856	0.934	46.435	-0.012	-0.012	0.000	0.000	0.000	0.000
234	B	234	SER	0	0.030	0.019	49.107	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	235	GLN	0	-0.039	-0.017	48.601	0.000	0.000	0.000	0.000	0.000	0.000
236	B	236	ALA	0	0.065	0.047	53.498	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	VAL	0	0.149	0.046	54.265	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.976	-0.991	53.885	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	239	SER	0	-0.101	-0.044	51.681	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	ALA	0	0.017	0.001	49.608	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	ASN	0	-0.025	-0.023	46.325	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	242	THR	0	0.027	0.027	45.373	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	243	ALA	0	0.054	0.036	39.846	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	HIS	0	-0.045	0.027	36.173	0.002	0.002	0.000	0.000	0.000	0.000
245	B	245	ASN	0	-0.041	-0.029	41.615	0.001	0.001	0.000	0.000	0.000	0.000
246	B	246	GLY	0	0.020	-0.002	43.393	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	LYS	1	0.973	1.011	42.604	0.017	0.017	0.000	0.000	0.000	0.000
248	B	248	VAL	0	-0.007	0.004	38.514	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	ASN	0	0.011	-0.022	37.652	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	GLY	0	0.010	0.022	34.395	-0.004	-0.004	0.000	0.000	0.000	0.000
251	B	251	LEU	0	-0.007	-0.027	33.651	0.005	0.005	0.000	0.000	0.000	0.000
252	B	252	CYS	0	-0.001	0.013	27.479	-0.007	-0.007	0.000	0.000	0.000	0.000
253	B	253	PHE	0	0.029	0.015	29.378	0.007	0.007	0.000	0.000	0.000	0.000
254	B	254	THR	0	0.000	0.005	25.549	-0.006	-0.006	0.000	0.000	0.000	0.000
255	B	255	SER	0	0.028	0.012	22.184	-0.005	-0.005	0.000	0.000	0.000	0.000
256	B	256	ASP	-1	-0.826	-0.911	24.190	0.012	0.012	0.000	0.000	0.000	0.000
257	B	257	GLY	0	-0.002	-0.027	25.899	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	258	LEU	0	-0.105	-0.024	28.424	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	HIS	0	0.023	-0.001	28.516	0.006	0.006	0.000	0.000	0.000	0.000
260	B	260	LEU	0	-0.043	-0.012	30.608	-0.005	-0.005	0.000	0.000	0.000	0.000
261	B	261	LEU	0	-0.004	0.013	27.050	0.004	0.004	0.000	0.000	0.000	0.000
262	B	262	THR	0	-0.011	-0.048	31.742	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	263	VAL	0	0.019	0.011	32.225	0.003	0.003	0.000	0.000	0.000	0.000
264	B	264	GLY	0	0.031	0.018	34.943	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	265	THR	0	-0.026	-0.013	37.748	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	266	ASP	-1	-0.802	-0.895	39.149	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	267	ASN	0	0.001	-0.011	36.799	0.000	0.000	0.000	0.000	0.000	0.000
268	B	268	ARG	1	0.950	0.972	34.837	-0.008	-0.008	0.000	0.000	0.000	0.000
269	B	269	MET	0	0.006	0.013	27.921	-0.006	-0.006	0.000	0.000	0.000	0.000
270	B	270	ARG	1	0.881	0.963	32.766	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	271	LEU	0	0.033	0.036	28.190	-0.004	-0.004	0.000	0.000	0.000	0.000
272	B	272	TRP	0	-0.024	-0.039	31.853	0.004	0.004	0.000	0.000	0.000	0.000
273	B	273	ASN	0	0.077	0.066	32.964	-0.004	-0.004	0.000	0.000	0.000	0.000
274	B	274	SER	0	-0.060	-0.051	32.804	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	SER	0	-0.042	-0.016	34.847	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	ASN	0	-0.001	-0.029	37.167	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	GLY	0	0.012	0.011	37.865	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	278	GLU	-1	-0.955	-0.971	36.988	0.026	0.026	0.000	0.000	0.000	0.000
279	B	279	ASN	0	-0.056	-0.048	35.602	0.000	0.000	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.045	-0.003	31.507	0.003	0.003	0.000	0.000	0.000	0.000
281	B	281	LEU	0	-0.099	-0.057	32.899	0.004	0.004	0.000	0.000	0.000	0.000
282	B	282	VAL	0	0.000	0.019	27.452	0.002	0.002	0.000	0.000	0.000	0.000
283	B	283	ASN	0	0.050	0.017	29.106	-0.008	-0.008	0.000	0.000	0.000	0.000
284	B	284	TYR	0	-0.034	-0.042	26.141	-0.006	-0.006	0.000	0.000	0.000	0.000
285	B	285	GLY	0	-0.028	-0.002	29.023	-0.003	-0.003	0.000	0.000	0.000	0.000
286	B	286	LYS	1	0.839	0.918	31.578	0.001	0.001	0.000	0.000	0.000	0.000
287	B	287	VAL	0	0.062	0.025	30.219	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	288	CYS	0	-0.120	-0.041	32.779	0.000	0.000	0.000	0.000	0.000	0.000
289	B	289	ASN	0	0.062	0.047	34.299	-0.005	-0.005	0.000	0.000	0.000	0.000
290	B	290	ASN	0	0.034	-0.007	36.616	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	SER	0	-0.067	-0.013	37.796	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	LYS	1	0.953	0.954	39.793	0.022	0.022	0.000	0.000	0.000	0.000
293	B	293	LYS	1	0.897	0.989	36.938	0.047	0.047	0.000	0.000	0.000	0.000
294	B	294	GLY	0	0.079	0.023	37.950	0.002	0.002	0.000	0.000	0.000	0.000
295	B	295	LEU	0	-0.088	-0.045	32.699	-0.002	-0.002	0.000	0.000	0.000	0.000
296	B	296	LYS	1	0.923	0.978	30.688	0.053	0.053	0.000	0.000	0.000	0.000
297	B	297	PHE	0	-0.044	-0.031	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	298	THR	0	0.046	0.033	22.914	-0.002	-0.002	0.000	0.000	0.000	0.000
299	B	299	VAL	0	0.007	0.008	22.355	0.006	0.006	0.000	0.000	0.000	0.000
300	B	300	SER	0	-0.059	0.010	17.510	-0.005	-0.005	0.000	0.000	0.000	0.000
301	B	301	CYS	0	0.010	-0.011	17.711	0.011	0.011	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.012	0.007	15.446	-0.017	-0.017	0.000	0.000	0.000	0.000
303	B	303	CYS	0	-0.036	-0.025	13.319	0.004	0.004	0.000	0.000	0.000	0.000
304	B	304	SER	0	-0.044	-0.032	11.857	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	305	SER	0	0.020	0.013	14.577	-0.005	-0.005	0.000	0.000	0.000	0.000
306	B	306	GLU	-1	-0.822	-0.911	16.808	-0.008	-0.008	0.000	0.000	0.000	0.000
307	B	307	PHE	0	0.006	-0.012	14.897	0.007	0.007	0.000	0.000	0.000	0.000
308	B	308	VAL	0	0.029	0.014	20.503	-0.008	-0.008	0.000	0.000	0.000	0.000
309	B	309	PHE	0	-0.025	-0.018	18.124	0.003	0.003	0.000	0.000	0.000	0.000
310	B	310	VAL	0	0.044	0.008	23.882	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	311	PRO	0	0.027	0.016	27.430	0.001	0.001	0.000	0.000	0.000	0.000
312	B	312	TYR	0	0.045	0.020	28.610	0.009	0.009	0.000	0.000	0.000	0.000
313	B	313	GLY	0	0.015	0.030	30.008	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	314	SER	0	-0.005	-0.008	31.182	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	315	THR	0	-0.061	-0.053	26.336	-0.004	-0.004	0.000	0.000	0.000	0.000
316	B	316	ILE	0	0.032	0.010	23.805	0.002	0.002	0.000	0.000	0.000	0.000
317	B	317	ALA	0	-0.039	-0.002	23.853	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	318	VAL	0	0.045	0.028	18.759	-0.003	-0.003	0.000	0.000	0.000	0.000
319	B	319	TYR	0	0.000	0.001	22.146	0.007	0.007	0.000	0.000	0.000	0.000
320	B	320	THR	0	0.011	-0.005	18.919	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	321	VAL	0	0.004	0.012	21.593	0.002	0.002	0.000	0.000	0.000	0.000
322	B	322	TYR	0	0.051	0.030	22.386	0.000	0.000	0.000	0.000	0.000	0.000
323	B	323	SER	0	-0.011	-0.004	20.510	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	324	GLY	0	0.037	0.023	23.749	0.000	0.000	0.000	0.000	0.000	0.000
325	B	325	GLU	-1	-0.976	-0.981	21.368	0.065	0.065	0.000	0.000	0.000	0.000
326	B	326	GLN	0	-0.038	-0.034	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
327	B	327	ILE	0	-0.033	-0.013	16.726	0.006	0.006	0.000	0.000	0.000	0.000
328	B	328	THR	0	0.060	0.018	18.425	0.004	0.004	0.000	0.000	0.000	0.000
329	B	329	MET	0	-0.044	-0.019	20.990	0.001	0.001	0.000	0.000	0.000	0.000
330	B	330	LEU	0	-0.001	0.014	18.741	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	331	LYS	1	0.969	0.954	22.369	0.039	0.039	0.000	0.000	0.000	0.000
332	B	332	GLY	0	0.029	0.024	24.471	-0.006	-0.006	0.000	0.000	0.000	0.000
333	B	333	HIS	0	0.009	0.057	25.794	-0.005	-0.005	0.000	0.000	0.000	0.000
334	B	334	TYR	0	0.025	0.000	29.140	0.009	0.009	0.000	0.000	0.000	0.000
335	B	335	LYS	1	0.800	0.896	32.583	0.063	0.063	0.000	0.000	0.000	0.000
336	B	336	THR	0	-0.007	-0.014	32.642	-0.002	-0.002	0.000	0.000	0.000	0.000
337	B	337	VAL	0	0.011	0.013	28.155	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	338	ASP	-1	-0.806	-0.900	31.420	-0.044	-0.044	0.000	0.000	0.000	0.000
339	B	339	CYS	0	-0.078	-0.001	29.464	0.002	0.002	0.000	0.000	0.000	0.000
340	B	340	CYS	0	-0.018	-0.003	24.177	-0.004	-0.004	0.000	0.000	0.000	0.000
341	B	341	VAL	0	0.032	0.011	22.687	0.010	0.010	0.000	0.000	0.000	0.000
342	B	342	PHE	0	0.063	0.012	15.299	-0.012	-0.012	0.000	0.000	0.000	0.000
343	B	343	GLN	0	-0.017	0.002	15.503	0.020	0.020	0.000	0.000	0.000	0.000
344	B	344	SER	0	0.021	-0.017	15.519	-0.016	-0.016	0.000	0.000	0.000	0.000
345	B	345	ASN	0	-0.047	-0.011	13.890	0.023	0.023	0.000	0.000	0.000	0.000
346	B	346	PHE	0	0.010	-0.006	10.255	-0.042	-0.042	0.000	0.000	0.000	0.000
347	B	347	GLN	0	-0.042	-0.021	10.036	-0.061	-0.061	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.848	-0.933	13.193	-0.394	-0.394	0.000	0.000	0.000	0.000
349	B	349	LEU	0	-0.047	-0.013	15.421	0.033	0.033	0.000	0.000	0.000	0.000
350	B	350	TYR	0	0.052	0.032	18.110	-0.010	-0.010	0.000	0.000	0.000	0.000
351	B	351	SER	0	-0.026	-0.020	22.316	0.011	0.011	0.000	0.000	0.000	0.000
352	B	352	GLY	0	0.047	0.016	25.572	-0.006	-0.006	0.000	0.000	0.000	0.000
353	B	353	SER	0	0.026	0.001	29.205	0.010	0.010	0.000	0.000	0.000	0.000
354	B	354	ARG	1	0.858	0.920	31.845	0.042	0.042	0.000	0.000	0.000	0.000
355	B	355	ASP	-1	-0.882	-0.941	31.187	-0.076	-0.076	0.000	0.000	0.000	0.000
356	B	356	CYS	0	-0.078	-0.027	34.017	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	357	ASN	0	0.046	0.038	27.805	0.000	0.000	0.000	0.000	0.000	0.000
358	B	358	ILE	0	0.046	0.023	25.113	0.006	0.006	0.000	0.000	0.000	0.000
359	B	359	LEU	0	-0.051	-0.015	23.649	-0.008	-0.008	0.000	0.000	0.000	0.000
360	B	360	ALA	0	0.050	0.030	19.061	0.002	0.002	0.000	0.000	0.000	0.000
361	B	361	TRP	0	-0.055	-0.045	18.320	0.005	0.005	0.000	0.000	0.000	0.000
362	B	362	VAL	0	0.047	0.009	13.076	0.005	0.005	0.000	0.000	0.000	0.000
363	B	363	PRO	0	-0.006	-0.004	10.195	0.017	0.017	0.000	0.000	0.000	0.000
364	B	364	SER	0	-0.023	0.001	10.741	-0.109	-0.109	0.000	0.000	0.000	0.000
365	B	365	LEU	0	-0.034	-0.023	5.672	-0.042	-0.042	0.000	0.000	0.000	0.000

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