FMO DATABASE

FMODB ID: KR133

Calculation Name: 3GB8-B-Xray312

Preferred Name: GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 3GB8

Chain ID: B

ChEMBL ID: CHEMBL3885569

UniProt ID: O95149

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3727550.898378
FMO2-HF: Nuclear repulsion	3619442.117418
FMO2-HF: Total energy	-108108.78096
FMO2-MP2: Total energy	-108420.908177

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:0:SER )

Summations of interaction energy for fragment #1(B:0: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.
-15.028	-9.819	3.475	-3.868	-4.818	-0.001

Interaction energy analysis for fragmet #1(B:0:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.009

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	2	GLU	-1	-0.886	-0.954	2.947	-5.666	-2.746	0.266	-1.506	-1.681	0.009
4	B	3	GLU	-1	-0.907	-0.961	2.152	-11.250	-9.527	3.201	-2.143	-2.781	-0.010
5	B	4	LEU	0	-0.009	0.005	3.718	0.549	1.115	0.008	-0.219	-0.356	0.000
6	B	5	SER	0	0.009	0.001	5.593	0.286	0.286	0.000	0.000	0.000	0.000
7	B	6	GLN	0	0.024	0.027	7.078	-0.239	-0.239	0.000	0.000	0.000	0.000
8	B	7	ALA	0	-0.018	-0.002	7.770	0.158	0.158	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.036	-0.015	9.375	0.167	0.167	0.000	0.000	0.000	0.000
10	B	9	ALA	0	-0.037	-0.017	11.520	0.082	0.082	0.000	0.000	0.000	0.000
11	B	10	SER	0	-0.037	-0.015	11.885	0.020	0.020	0.000	0.000	0.000	0.000
12	B	11	SER	0	-0.057	-0.049	12.837	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	12	PHE	0	-0.004	0.008	14.386	-0.013	-0.013	0.000	0.000	0.000	0.000
14	B	13	SER	0	-0.012	-0.015	16.306	0.051	0.051	0.000	0.000	0.000	0.000
15	B	14	VAL	0	0.013	0.019	20.065	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	15	SER	0	0.019	0.005	23.176	0.001	0.001	0.000	0.000	0.000	0.000
17	B	16	GLN	0	-0.079	-0.027	21.662	0.021	0.021	0.000	0.000	0.000	0.000
18	B	17	ASP	-1	-0.915	-0.962	24.056	-0.114	-0.114	0.000	0.000	0.000	0.000
19	B	18	LEU	0	-0.017	-0.023	24.416	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	19	ASN	0	-0.050	-0.041	24.603	0.006	0.006	0.000	0.000	0.000	0.000
21	B	20	SER	0	0.066	0.038	24.487	0.021	0.021	0.000	0.000	0.000	0.000
22	B	21	THR	0	0.029	-0.002	25.143	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	22	ALA	0	-0.091	-0.043	24.965	0.014	0.014	0.000	0.000	0.000	0.000
24	B	23	ALA	0	-0.002	0.013	20.650	0.012	0.012	0.000	0.000	0.000	0.000
25	B	24	PRO	0	0.024	0.009	20.378	0.004	0.004	0.000	0.000	0.000	0.000
26	B	25	HIS	0	0.084	0.028	22.764	-0.026	-0.026	0.000	0.000	0.000	0.000
27	B	26	PRO	0	0.032	0.011	21.247	0.003	0.003	0.000	0.000	0.000	0.000
28	B	27	ARG	1	0.893	0.949	21.209	0.054	0.054	0.000	0.000	0.000	0.000
29	B	28	LEU	0	-0.052	-0.025	22.148	0.011	0.011	0.000	0.000	0.000	0.000
30	B	29	SER	0	-0.022	0.007	17.403	0.025	0.025	0.000	0.000	0.000	0.000
31	B	30	GLN	0	0.036	0.001	14.173	-0.040	-0.040	0.000	0.000	0.000	0.000
32	B	31	TYR	0	-0.065	-0.006	8.551	-0.046	-0.046	0.000	0.000	0.000	0.000
33	B	32	LYS	1	0.988	0.983	13.999	0.419	0.419	0.000	0.000	0.000	0.000
34	B	33	SER	0	0.036	0.015	15.104	-0.073	-0.073	0.000	0.000	0.000	0.000
35	B	34	LYS	1	0.950	0.985	16.509	0.463	0.463	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.011	-0.016	18.352	0.016	0.016	0.000	0.000	0.000	0.000
37	B	36	SER	0	0.018	0.017	20.275	0.033	0.033	0.000	0.000	0.000	0.000
38	B	37	SER	0	-0.016	-0.011	21.987	-0.018	-0.018	0.000	0.000	0.000	0.000
39	B	38	LEU	0	0.011	-0.004	23.576	0.016	0.016	0.000	0.000	0.000	0.000
40	B	39	GLU	-1	-0.914	-0.933	26.117	-0.168	-0.168	0.000	0.000	0.000	0.000
41	B	40	GLN	0	-0.070	-0.059	29.102	0.002	0.002	0.000	0.000	0.000	0.000
42	B	41	SER	0	-0.009	-0.018	31.915	0.004	0.004	0.000	0.000	0.000	0.000
43	B	42	GLU	-1	-0.816	-0.895	33.650	-0.112	-0.112	0.000	0.000	0.000	0.000
44	B	43	ARG	1	0.796	0.850	29.025	0.144	0.144	0.000	0.000	0.000	0.000
45	B	44	ARG	1	0.863	0.929	33.639	0.093	0.093	0.000	0.000	0.000	0.000
46	B	45	ARG	1	0.915	0.960	37.074	0.102	0.102	0.000	0.000	0.000	0.000
47	B	46	ARG	1	0.888	0.949	36.359	0.106	0.106	0.000	0.000	0.000	0.000
48	B	47	LEU	0	0.003	-0.011	35.401	0.003	0.003	0.000	0.000	0.000	0.000
49	B	48	LEU	0	0.043	0.033	39.381	0.004	0.004	0.000	0.000	0.000	0.000
50	B	49	GLU	-1	-0.932	-0.991	42.397	-0.071	-0.071	0.000	0.000	0.000	0.000
51	B	50	LEU	0	-0.043	-0.035	39.439	0.003	0.003	0.000	0.000	0.000	0.000
52	B	51	GLN	0	0.022	0.029	41.791	0.005	0.005	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.878	0.975	44.846	0.070	0.070	0.000	0.000	0.000	0.000
54	B	53	SER	0	-0.074	-0.020	46.898	0.002	0.002	0.000	0.000	0.000	0.000
55	B	54	LYS	1	1.001	0.990	47.332	0.045	0.045	0.000	0.000	0.000	0.000
56	B	55	ARG	1	0.929	0.964	44.516	0.072	0.072	0.000	0.000	0.000	0.000
57	B	56	LEU	0	0.001	-0.016	42.376	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	57	ASP	-1	-0.884	-0.927	47.094	-0.037	-0.037	0.000	0.000	0.000	0.000
59	B	58	TYR	0	0.107	0.044	43.420	0.000	0.000	0.000	0.000	0.000	0.000
60	B	59	VAL	0	0.015	0.015	49.389	0.002	0.002	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.067	-0.052	51.419	0.003	0.003	0.000	0.000	0.000	0.000
62	B	61	HIS	0	-0.021	-0.007	43.410	0.001	0.001	0.000	0.000	0.000	0.000
63	B	62	ALA	0	0.040	0.017	48.746	0.002	0.002	0.000	0.000	0.000	0.000
64	B	63	ARG	1	0.957	0.982	50.480	0.027	0.027	0.000	0.000	0.000	0.000
65	B	64	ARG	1	0.915	0.971	48.392	0.037	0.037	0.000	0.000	0.000	0.000
66	B	65	LEU	0	-0.010	0.005	44.700	0.002	0.002	0.000	0.000	0.000	0.000
67	B	66	ALA	0	-0.020	0.003	48.802	0.002	0.002	0.000	0.000	0.000	0.000
68	B	67	NME	0	-0.088	-0.058	52.355	0.002	0.002	0.000	0.000	0.000	0.000
69	B	93	ACE	0	0.007	-0.006	38.452	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	94	LEU	0	0.010	-0.012	39.489	0.002	0.002	0.000	0.000	0.000	0.000
71	B	95	PRO	0	-0.004	0.023	37.979	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	96	LYS	1	0.965	0.965	35.764	0.058	0.058	0.000	0.000	0.000	0.000
73	B	97	HIS	0	0.025	0.018	37.789	0.002	0.002	0.000	0.000	0.000	0.000
74	B	98	TYR	0	0.024	0.001	41.936	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	99	ALA	0	-0.034	-0.010	36.235	0.002	0.002	0.000	0.000	0.000	0.000
76	B	100	ASN	0	-0.052	-0.044	33.544	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	101	GLN	0	0.074	0.054	36.768	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	102	LEU	0	0.008	-0.003	37.991	0.000	0.000	0.000	0.000	0.000	0.000
79	B	103	MET	0	-0.076	0.006	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	104	LEU	0	-0.077	-0.067	32.770	0.007	0.007	0.000	0.000	0.000	0.000
81	B	105	SER	0	0.037	0.028	32.822	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	106	GLU	-1	-0.693	-0.789	29.401	-0.124	-0.124	0.000	0.000	0.000	0.000
83	B	107	TRP	0	0.023	0.004	25.549	0.016	0.016	0.000	0.000	0.000	0.000
84	B	108	LEU	0	-0.025	-0.019	29.526	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	109	ILE	0	-0.082	-0.044	25.504	0.002	0.002	0.000	0.000	0.000	0.000
86	B	110	ASP	-1	-0.746	-0.851	29.600	-0.107	-0.107	0.000	0.000	0.000	0.000
87	B	111	VAL	0	0.000	-0.008	31.596	0.003	0.003	0.000	0.000	0.000	0.000
88	B	112	PRO	0	-0.007	0.010	34.904	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	113	SER	0	0.044	0.003	37.942	0.004	0.004	0.000	0.000	0.000	0.000
90	B	114	ASP	-1	-0.883	-0.932	40.036	-0.059	-0.059	0.000	0.000	0.000	0.000
91	B	115	LEU	0	0.000	-0.006	38.568	0.003	0.003	0.000	0.000	0.000	0.000
92	B	116	GLY	0	0.025	0.004	41.808	0.003	0.003	0.000	0.000	0.000	0.000
93	B	117	GLN	0	-0.029	-0.027	44.981	0.002	0.002	0.000	0.000	0.000	0.000
94	B	118	GLU	-1	-0.915	-0.943	43.983	-0.047	-0.047	0.000	0.000	0.000	0.000
95	B	119	TRP	0	-0.042	-0.013	37.346	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	120	ILE	0	-0.052	-0.031	43.396	0.003	0.003	0.000	0.000	0.000	0.000
97	B	121	VAL	0	-0.001	-0.006	40.527	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	122	VAL	0	0.014	0.003	41.811	0.003	0.003	0.000	0.000	0.000	0.000
99	B	123	VAL	0	-0.004	0.013	41.172	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	124	CYS	0	-0.051	-0.029	38.892	0.000	0.000	0.000	0.000	0.000	0.000
101	B	125	PRO	0	0.005	0.007	40.497	0.002	0.002	0.000	0.000	0.000	0.000
102	B	126	VAL	0	0.065	0.037	37.266	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	127	GLY	0	0.025	0.000	38.329	0.001	0.001	0.000	0.000	0.000	0.000
104	B	128	LYS	1	0.881	0.949	36.830	-0.021	-0.021	0.000	0.000	0.000	0.000
105	B	129	ARG	1	0.811	0.891	36.851	0.030	0.030	0.000	0.000	0.000	0.000
106	B	130	ALA	0	0.000	-0.016	39.193	0.002	0.002	0.000	0.000	0.000	0.000
107	B	131	LEU	0	-0.005	0.025	41.848	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	132	ILE	0	-0.018	-0.011	43.425	0.003	0.003	0.000	0.000	0.000	0.000
109	B	133	VAL	0	0.013	0.000	47.039	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	134	ALA	0	-0.005	0.018	49.632	0.002	0.002	0.000	0.000	0.000	0.000
111	B	135	SER	0	0.013	-0.023	52.925	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	136	ARG	1	0.940	0.968	55.010	0.015	0.015	0.000	0.000	0.000	0.000
113	B	137	GLY	0	0.013	0.003	58.043	0.001	0.001	0.000	0.000	0.000	0.000
114	B	138	SER	0	-0.096	-0.038	54.527	0.002	0.002	0.000	0.000	0.000	0.000
115	B	139	THR	0	0.065	0.083	50.882	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	140	SER	0	0.007	0.031	48.168	0.001	0.001	0.000	0.000	0.000	0.000
117	B	141	ALA	0	0.012	0.025	44.790	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	142	TYR	0	-0.008	-0.029	41.630	0.002	0.002	0.000	0.000	0.000	0.000
119	B	143	THR	0	0.065	0.041	36.918	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	144	LYS	1	1.004	0.999	32.384	0.029	0.029	0.000	0.000	0.000	0.000
121	B	145	SER	0	0.028	0.004	33.151	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	146	GLY	0	-0.003	0.009	35.638	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	147	TYR	0	-0.046	-0.011	38.000	0.002	0.002	0.000	0.000	0.000	0.000
124	B	148	CYS	0	-0.034	0.019	39.733	0.000	0.000	0.000	0.000	0.000	0.000
125	B	149	VAL	0	0.014	0.010	40.775	0.003	0.003	0.000	0.000	0.000	0.000
126	B	150	ASN	0	0.030	0.006	43.540	0.002	0.002	0.000	0.000	0.000	0.000
127	B	151	ARG	1	0.916	0.910	46.964	0.002	0.002	0.000	0.000	0.000	0.000
128	B	152	PHE	0	-0.029	-0.007	48.609	0.002	0.002	0.000	0.000	0.000	0.000
129	B	153	SER	0	-0.048	-0.037	53.411	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	154	SER	0	-0.032	-0.110	54.358	0.000	0.000	0.000	0.000	0.000	0.000
131	B	155	LEU	0	0.021	0.023	56.521	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	156	LEU	0	0.012	-0.003	52.352	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	157	PRO	0	-0.035	-0.016	56.870	0.000	0.000	0.000	0.000	0.000	0.000
134	B	158	GLY	0	0.071	0.058	57.015	0.000	0.000	0.000	0.000	0.000	0.000
135	B	159	GLY	0	-0.018	-0.015	56.200	0.000	0.000	0.000	0.000	0.000	0.000
136	B	160	ASN	0	0.002	0.003	56.886	0.001	0.001	0.000	0.000	0.000	0.000
137	B	161	ARG	1	0.968	0.977	60.287	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	162	ARG	1	0.986	0.994	62.836	0.001	0.001	0.000	0.000	0.000	0.000
139	B	163	ASN	0	0.032	0.026	61.193	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	164	SER	0	0.043	0.030	60.816	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	165	THR	0	0.014	-0.001	61.431	0.000	0.000	0.000	0.000	0.000	0.000
142	B	166	ALA	0	-0.031	-0.021	61.395	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	167	LYS	1	0.867	0.923	58.350	0.021	0.021	0.000	0.000	0.000	0.000
144	B	168	ASP	-1	-0.780	-0.881	59.502	-0.015	-0.015	0.000	0.000	0.000	0.000
145	B	169	TYR	0	-0.002	-0.002	53.704	0.001	0.001	0.000	0.000	0.000	0.000
146	B	170	THR	0	-0.034	-0.006	53.500	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	171	ILE	0	-0.015	-0.018	47.247	0.001	0.001	0.000	0.000	0.000	0.000
148	B	172	LEU	0	0.044	0.008	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	173	ASP	-1	-0.758	-0.801	41.975	-0.030	-0.030	0.000	0.000	0.000	0.000
150	B	174	CYS	0	0.003	0.003	43.911	0.001	0.001	0.000	0.000	0.000	0.000
151	B	175	ILE	0	0.042	0.029	39.993	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	176	TYR	0	-0.040	-0.020	42.231	0.002	0.002	0.000	0.000	0.000	0.000
153	B	177	ASN	0	0.027	0.004	42.405	0.003	0.003	0.000	0.000	0.000	0.000
154	B	178	GLU	-1	-0.936	-0.999	41.100	0.024	0.024	0.000	0.000	0.000	0.000
155	B	179	VAL	0	0.011	0.016	43.704	0.000	0.000	0.000	0.000	0.000	0.000
156	B	180	ASN	0	-0.008	-0.002	46.676	0.002	0.002	0.000	0.000	0.000	0.000
157	B	181	GLN	0	-0.025	-0.024	48.354	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	182	THR	0	-0.032	-0.014	48.195	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	183	TYR	0	0.019	-0.009	45.425	0.001	0.001	0.000	0.000	0.000	0.000
160	B	184	TYR	0	0.041	0.026	45.207	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	185	VAL	0	0.005	-0.034	45.770	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	186	LEU	0	-0.047	-0.005	40.510	0.000	0.000	0.000	0.000	0.000	0.000
163	B	187	ASP	-1	-0.738	-0.874	44.404	-0.036	-0.036	0.000	0.000	0.000	0.000
164	B	188	VAL	0	-0.036	-0.019	46.440	0.003	0.003	0.000	0.000	0.000	0.000
165	B	189	MET	0	-0.019	0.012	45.334	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	190	CYS	0	-0.052	-0.028	48.596	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	191	TRP	0	0.018	0.017	52.007	0.002	0.002	0.000	0.000	0.000	0.000
168	B	192	ARG	1	0.976	0.999	55.247	0.012	0.012	0.000	0.000	0.000	0.000
169	B	193	GLY	0	0.000	-0.005	56.557	0.000	0.000	0.000	0.000	0.000	0.000
170	B	194	HIS	0	-0.093	-0.045	56.483	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	195	PRO	0	-0.017	-0.014	51.700	0.000	0.000	0.000	0.000	0.000	0.000
172	B	196	PHE	0	0.047	-0.007	50.670	0.000	0.000	0.000	0.000	0.000	0.000
173	B	197	TYR	0	-0.020	-0.009	44.453	0.000	0.000	0.000	0.000	0.000	0.000
174	B	198	ASP	-1	-0.910	-0.952	46.942	-0.042	-0.042	0.000	0.000	0.000	0.000
175	B	199	CYS	0	-0.048	-0.003	49.176	0.001	0.001	0.000	0.000	0.000	0.000
176	B	200	GLN	0	-0.027	-0.030	47.650	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	201	THR	0	0.015	0.017	44.490	0.002	0.002	0.000	0.000	0.000	0.000
178	B	202	ASP	-1	-0.841	-0.912	47.110	-0.035	-0.035	0.000	0.000	0.000	0.000
179	B	203	PHE	0	0.001	0.003	49.910	0.003	0.003	0.000	0.000	0.000	0.000
180	B	204	ARG	1	0.798	0.887	44.552	0.042	0.042	0.000	0.000	0.000	0.000
181	B	205	PHE	0	0.002	-0.014	44.144	0.002	0.002	0.000	0.000	0.000	0.000
182	B	206	TYR	0	0.004	0.011	50.252	0.002	0.002	0.000	0.000	0.000	0.000
183	B	207	TRP	0	0.007	-0.014	53.560	0.002	0.002	0.000	0.000	0.000	0.000
184	B	208	MET	0	-0.049	-0.004	49.484	0.002	0.002	0.000	0.000	0.000	0.000
185	B	209	HIS	0	-0.031	-0.022	49.861	0.003	0.003	0.000	0.000	0.000	0.000
186	B	210	SER	0	-0.033	-0.004	54.784	0.001	0.001	0.000	0.000	0.000	0.000
187	B	211	LYS	1	0.855	0.913	56.372	0.017	0.017	0.000	0.000	0.000	0.000
188	B	212	LEU	0	-0.054	-0.012	52.215	0.001	0.001	0.000	0.000	0.000	0.000
189	B	213	PRO	0	-0.023	-0.017	56.829	0.001	0.001	0.000	0.000	0.000	0.000
190	B	214	GLU	-1	-0.923	-0.949	59.645	-0.013	-0.013	0.000	0.000	0.000	0.000
191	B	215	GLU	-1	-0.904	-0.962	59.567	-0.010	-0.010	0.000	0.000	0.000	0.000
192	B	216	GLU	-1	-0.986	-0.998	61.303	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	217	GLY	0	0.050	0.022	61.176	0.001	0.001	0.000	0.000	0.000	0.000
194	B	218	LEU	0	0.055	0.028	55.262	0.001	0.001	0.000	0.000	0.000	0.000
195	B	219	GLY	0	-0.076	-0.028	55.402	0.001	0.001	0.000	0.000	0.000	0.000
196	B	220	GLU	-1	-0.904	-0.971	56.478	0.003	0.003	0.000	0.000	0.000	0.000
197	B	221	LYS	1	0.860	0.933	53.741	-0.012	-0.012	0.000	0.000	0.000	0.000
198	B	222	THR	0	0.044	0.020	58.463	0.000	0.000	0.000	0.000	0.000	0.000
199	B	223	LYS	1	0.945	0.969	59.543	-0.008	-0.008	0.000	0.000	0.000	0.000
200	B	224	LEU	0	-0.011	-0.012	59.946	0.000	0.000	0.000	0.000	0.000	0.000
201	B	225	ASN	0	0.046	0.068	56.124	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	226	PRO	0	0.004	0.005	54.061	0.001	0.001	0.000	0.000	0.000	0.000
203	B	227	PHE	0	-0.040	-0.016	49.735	0.001	0.001	0.000	0.000	0.000	0.000
204	B	228	LYS	1	0.948	1.007	52.902	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	229	PHE	0	-0.007	-0.018	50.043	0.000	0.000	0.000	0.000	0.000	0.000
206	B	230	VAL	0	0.034	0.033	50.727	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	231	GLY	0	0.030	0.025	49.842	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	232	LEU	0	-0.048	-0.029	43.879	0.002	0.002	0.000	0.000	0.000	0.000
209	B	233	LYS	1	0.967	0.987	48.039	0.006	0.006	0.000	0.000	0.000	0.000
210	B	234	ASN	0	0.027	0.015	46.378	0.001	0.001	0.000	0.000	0.000	0.000
211	B	235	PHE	0	-0.003	-0.017	45.691	0.002	0.002	0.000	0.000	0.000	0.000
212	B	236	PRO	0	0.027	0.011	46.071	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	237	CYS	0	-0.017	0.018	42.388	0.001	0.001	0.000	0.000	0.000	0.000
214	B	238	THR	0	0.043	0.028	43.600	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	239	PRO	0	0.041	0.009	43.792	0.002	0.002	0.000	0.000	0.000	0.000
216	B	240	GLU	-1	-0.826	-0.934	44.824	-0.024	-0.024	0.000	0.000	0.000	0.000
217	B	241	SER	0	-0.024	0.003	47.044	0.003	0.003	0.000	0.000	0.000	0.000
218	B	242	LEU	0	-0.030	-0.021	40.889	0.002	0.002	0.000	0.000	0.000	0.000
219	B	243	CYS	0	-0.005	-0.011	44.260	0.003	0.003	0.000	0.000	0.000	0.000
220	B	244	ASP	-1	-0.895	-0.938	45.355	-0.010	-0.010	0.000	0.000	0.000	0.000
221	B	245	VAL	0	-0.040	-0.035	43.579	0.002	0.002	0.000	0.000	0.000	0.000
222	B	246	LEU	0	-0.078	-0.044	39.862	0.002	0.002	0.000	0.000	0.000	0.000
223	B	247	SER	0	-0.033	-0.012	43.783	0.004	0.004	0.000	0.000	0.000	0.000
224	B	248	MET	0	-0.111	-0.027	46.870	0.000	0.000	0.000	0.000	0.000	0.000
225	B	249	ASP	-1	-0.867	-0.915	47.056	0.007	0.007	0.000	0.000	0.000	0.000
226	B	250	PHE	0	-0.007	-0.027	45.376	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	251	PRO	0	-0.032	0.004	47.908	0.002	0.002	0.000	0.000	0.000	0.000
228	B	252	PHE	0	-0.061	-0.059	43.479	0.001	0.001	0.000	0.000	0.000	0.000
229	B	253	GLU	-1	-0.898	-0.940	38.998	0.024	0.024	0.000	0.000	0.000	0.000
230	B	254	VAL	0	0.014	-0.006	39.891	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	255	ASP	-1	-0.900	-0.930	35.140	0.003	0.003	0.000	0.000	0.000	0.000
232	B	256	GLY	0	-0.012	-0.040	35.797	0.000	0.000	0.000	0.000	0.000	0.000
233	B	257	LEU	0	-0.017	0.011	36.336	0.001	0.001	0.000	0.000	0.000	0.000
234	B	258	LEU	0	0.004	-0.009	36.190	-0.005	-0.005	0.000	0.000	0.000	0.000
235	B	259	PHE	0	0.013	-0.001	36.774	0.002	0.002	0.000	0.000	0.000	0.000
236	B	260	TYR	0	0.044	0.009	38.527	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	261	HIS	0	0.065	0.046	40.650	0.003	0.003	0.000	0.000	0.000	0.000
238	B	262	LYS	1	0.911	0.943	42.274	0.039	0.039	0.000	0.000	0.000	0.000
239	B	263	GLN	0	0.046	-0.002	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	264	THR	0	-0.058	-0.006	41.504	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	265	HIS	0	-0.008	-0.023	43.644	0.003	0.003	0.000	0.000	0.000	0.000
242	B	266	TYR	0	-0.018	-0.051	41.993	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	267	SER	0	-0.014	-0.033	40.304	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	268	PRO	0	-0.021	0.000	39.022	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	269	GLY	0	0.033	0.012	34.686	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	270	SER	0	-0.008	0.015	29.682	0.007	0.007	0.000	0.000	0.000	0.000
247	B	271	THR	0	0.046	0.010	32.861	-0.006	-0.006	0.000	0.000	0.000	0.000
248	B	272	PRO	0	0.031	0.025	32.219	0.003	0.003	0.000	0.000	0.000	0.000
249	B	273	LEU	0	-0.048	-0.035	33.811	0.003	0.003	0.000	0.000	0.000	0.000
250	B	274	VAL	0	0.010	0.006	36.043	0.006	0.006	0.000	0.000	0.000	0.000
251	B	275	GLY	0	-0.011	0.006	33.755	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	276	TRP	0	-0.012	0.009	30.765	0.006	0.006	0.000	0.000	0.000	0.000
253	B	277	LEU	0	0.048	0.017	31.376	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	278	ARG	1	0.931	0.972	30.413	-0.003	-0.003	0.000	0.000	0.000	0.000
255	B	279	PRO	0	0.083	0.035	33.390	-0.003	-0.003	0.000	0.000	0.000	0.000
256	B	280	TYR	0	0.006	-0.003	27.610	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	281	MET	0	-0.068	-0.020	28.832	-0.005	-0.005	0.000	0.000	0.000	0.000
258	B	282	VAL	0	-0.004	0.005	32.259	-0.006	-0.006	0.000	0.000	0.000	0.000
259	B	283	SER	0	0.024	0.021	35.186	-0.005	-0.005	0.000	0.000	0.000	0.000
260	B	284	ASP	-1	-0.884	-0.952	30.443	-0.026	-0.026	0.000	0.000	0.000	0.000
261	B	285	VAL	0	-0.117	-0.052	30.451	-0.006	-0.006	0.000	0.000	0.000	0.000
262	B	286	LEU	0	-0.026	-0.025	32.228	-0.007	-0.007	0.000	0.000	0.000	0.000
263	B	287	GLY	0	0.002	0.024	35.106	0.000	0.000	0.000	0.000	0.000	0.000
264	B	288	VAL	0	-0.060	-0.018	36.618	0.001	0.001	0.000	0.000	0.000	0.000
265	B	289	ALA	0	0.002	-0.013	38.939	0.002	0.002	0.000	0.000	0.000	0.000
266	B	290	VAL	0	0.020	-0.007	38.614	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	291	PRO	0	0.011	0.028	41.717	0.001	0.001	0.000	0.000	0.000	0.000
268	B	292	ALA	0	-0.014	-0.017	42.265	0.001	0.001	0.000	0.000	0.000	0.000
269	B	293	GLY	0	0.035	0.007	40.880	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	294	NME	0	-0.042	-0.002	39.507	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:SER )