FMO DATABASE

FMODB ID: 9GZR2

Calculation Name: 3GB8-B-Xray372

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: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3712967.129025
FMO2-HF: Nuclear repulsion	3605048.377404
FMO2-HF: Total energy	-107918.751621
FMO2-MP2: Total energy	-108230.247988

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.
-14.908	-9.645	3.495	-3.898	-4.86	-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 : 0.030 / q_NPA : 0.010

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	2.948	-5.685	-2.721	0.258	-1.519	-1.703	0.009
4	B	3	GLU	-1	-0.906	-0.961	2.150	-11.112	-9.390	3.230	-2.156	-2.796	-0.010
5	B	4	LEU	0	-0.009	0.005	3.716	0.531	1.108	0.007	-0.223	-0.361	0.000
6	B	5	SER	0	0.009	0.001	5.592	0.284	0.284	0.000	0.000	0.000	0.000
7	B	6	GLN	0	0.023	0.027	7.073	-0.224	-0.224	0.000	0.000	0.000	0.000
8	B	7	ALA	0	-0.020	-0.004	7.769	0.166	0.166	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.036	-0.016	9.375	0.161	0.161	0.000	0.000	0.000	0.000
10	B	9	ALA	0	-0.036	-0.018	11.518	0.082	0.082	0.000	0.000	0.000	0.000
11	B	10	SER	0	-0.036	-0.015	11.883	0.024	0.024	0.000	0.000	0.000	0.000
12	B	11	SER	0	-0.055	-0.049	12.836	0.000	0.000	0.000	0.000	0.000	0.000
13	B	12	PHE	0	-0.007	0.007	14.385	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	13	SER	0	-0.011	-0.014	16.305	0.049	0.049	0.000	0.000	0.000	0.000
15	B	14	VAL	0	0.012	0.019	20.064	-0.009	-0.009	0.000	0.000	0.000	0.000
16	B	15	SER	0	0.021	0.006	23.175	0.001	0.001	0.000	0.000	0.000	0.000
17	B	16	GLN	0	-0.080	-0.028	21.662	0.021	0.021	0.000	0.000	0.000	0.000
18	B	17	ASP	-1	-0.912	-0.960	24.055	-0.116	-0.116	0.000	0.000	0.000	0.000
19	B	18	LEU	0	-0.020	-0.024	24.414	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	19	ASN	0	-0.049	-0.040	24.600	0.005	0.005	0.000	0.000	0.000	0.000
21	B	20	SER	0	0.069	0.039	24.484	0.020	0.020	0.000	0.000	0.000	0.000
22	B	21	THR	0	0.027	-0.003	25.139	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	22	ALA	0	-0.091	-0.044	24.961	0.014	0.014	0.000	0.000	0.000	0.000
24	B	23	ALA	0	-0.001	0.014	20.645	0.012	0.012	0.000	0.000	0.000	0.000
25	B	24	PRO	0	0.022	0.009	20.373	0.004	0.004	0.000	0.000	0.000	0.000
26	B	25	HIS	0	0.084	0.029	22.760	-0.025	-0.025	0.000	0.000	0.000	0.000
27	B	26	PRO	0	0.035	0.012	21.244	0.003	0.003	0.000	0.000	0.000	0.000
28	B	27	ARG	1	0.890	0.947	21.205	0.055	0.055	0.000	0.000	0.000	0.000
29	B	28	LEU	0	-0.050	-0.024	22.144	0.011	0.011	0.000	0.000	0.000	0.000
30	B	29	SER	0	-0.024	0.007	17.399	0.025	0.025	0.000	0.000	0.000	0.000
31	B	30	GLN	0	0.036	0.001	14.168	-0.040	-0.040	0.000	0.000	0.000	0.000
32	B	31	TYR	0	-0.065	-0.006	8.546	-0.042	-0.042	0.000	0.000	0.000	0.000
33	B	32	LYS	1	0.989	0.983	13.995	0.422	0.422	0.000	0.000	0.000	0.000
34	B	33	SER	0	0.038	0.017	15.102	-0.073	-0.073	0.000	0.000	0.000	0.000
35	B	34	LYS	1	0.948	0.983	16.508	0.465	0.465	0.000	0.000	0.000	0.000
36	B	35	TYR	0	-0.008	-0.016	18.351	0.014	0.014	0.000	0.000	0.000	0.000
37	B	36	SER	0	0.015	0.016	20.273	0.033	0.033	0.000	0.000	0.000	0.000
38	B	37	SER	0	-0.014	-0.010	21.985	-0.018	-0.018	0.000	0.000	0.000	0.000
39	B	38	LEU	0	0.009	-0.006	23.574	0.015	0.015	0.000	0.000	0.000	0.000
40	B	39	GLU	-1	-0.915	-0.934	26.115	-0.169	-0.169	0.000	0.000	0.000	0.000
41	B	40	GLN	0	-0.074	-0.060	29.101	0.002	0.002	0.000	0.000	0.000	0.000
42	B	41	SER	0	-0.006	-0.017	31.913	0.004	0.004	0.000	0.000	0.000	0.000
43	B	42	GLU	-1	-0.815	-0.895	33.649	-0.112	-0.112	0.000	0.000	0.000	0.000
44	B	43	ARG	1	0.794	0.849	29.023	0.145	0.145	0.000	0.000	0.000	0.000
45	B	44	ARG	1	0.866	0.931	33.637	0.093	0.093	0.000	0.000	0.000	0.000
46	B	45	ARG	1	0.914	0.960	37.073	0.103	0.103	0.000	0.000	0.000	0.000
47	B	46	ARG	1	0.889	0.949	36.358	0.107	0.107	0.000	0.000	0.000	0.000
48	B	47	LEU	0	0.001	-0.011	35.399	0.003	0.003	0.000	0.000	0.000	0.000
49	B	48	LEU	0	0.044	0.034	39.380	0.004	0.004	0.000	0.000	0.000	0.000
50	B	49	GLU	-1	-0.931	-0.991	42.395	-0.072	-0.072	0.000	0.000	0.000	0.000
51	B	50	LEU	0	-0.042	-0.035	39.438	0.003	0.003	0.000	0.000	0.000	0.000
52	B	51	GLN	0	0.023	0.029	41.789	0.005	0.005	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.877	0.974	44.846	0.071	0.071	0.000	0.000	0.000	0.000
54	B	53	SER	0	-0.071	-0.019	46.885	0.002	0.002	0.000	0.000	0.000	0.000
55	B	54	LYS	1	1.000	0.990	47.331	0.045	0.045	0.000	0.000	0.000	0.000
56	B	55	ARG	1	0.926	0.964	44.499	0.072	0.072	0.000	0.000	0.000	0.000
57	B	56	LEU	0	0.010	-0.015	42.382	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	57	ASP	-1	-0.881	-0.926	47.093	-0.038	-0.038	0.000	0.000	0.000	0.000
59	B	58	TYR	0	0.104	0.042	43.428	0.000	0.000	0.000	0.000	0.000	0.000
60	B	59	VAL	0	0.016	0.016	49.388	0.002	0.002	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.070	-0.052	51.418	0.003	0.003	0.000	0.000	0.000	0.000
62	B	61	HIS	0	-0.020	-0.006	43.411	0.001	0.001	0.000	0.000	0.000	0.000
63	B	62	ALA	0	0.037	0.014	48.745	0.002	0.002	0.000	0.000	0.000	0.000
64	B	63	ARG	1	0.944	0.974	50.479	0.027	0.027	0.000	0.000	0.000	0.000
65	B	64	ARG	1	0.905	0.962	48.392	0.037	0.037	0.000	0.000	0.000	0.000
66	B	65	LEU	0	-0.011	0.005	44.699	0.002	0.002	0.000	0.000	0.000	0.000
67	B	66	ALA	0	-0.082	-0.029	48.801	0.003	0.003	0.000	0.000	0.000	0.000
68	B	94	LEU	0	0.041	0.020	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	95	PRO	0	-0.044	-0.018	37.979	0.000	0.000	0.000	0.000	0.000	0.000
70	B	96	LYS	1	0.966	0.965	35.796	0.059	0.059	0.000	0.000	0.000	0.000
71	B	97	HIS	0	0.025	0.018	37.789	0.002	0.002	0.000	0.000	0.000	0.000
72	B	98	TYR	0	0.018	-0.002	41.935	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	99	ALA	0	-0.032	-0.009	36.234	0.002	0.002	0.000	0.000	0.000	0.000
74	B	100	ASN	0	-0.053	-0.045	33.543	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	101	GLN	0	0.076	0.054	36.767	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	102	LEU	0	0.007	-0.003	37.990	0.000	0.000	0.000	0.000	0.000	0.000
77	B	103	MET	0	-0.076	0.006	37.452	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	104	LEU	0	-0.077	-0.067	32.769	0.007	0.007	0.000	0.000	0.000	0.000
79	B	105	SER	0	0.037	0.029	32.819	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	106	GLU	-1	-0.695	-0.789	29.398	-0.125	-0.125	0.000	0.000	0.000	0.000
81	B	107	TRP	0	0.026	0.004	25.544	0.016	0.016	0.000	0.000	0.000	0.000
82	B	108	LEU	0	-0.029	-0.021	29.523	-0.010	-0.010	0.000	0.000	0.000	0.000
83	B	109	ILE	0	-0.082	-0.044	25.501	0.002	0.002	0.000	0.000	0.000	0.000
84	B	110	ASP	-1	-0.751	-0.852	29.598	-0.108	-0.108	0.000	0.000	0.000	0.000
85	B	111	VAL	0	0.003	-0.007	31.594	0.003	0.003	0.000	0.000	0.000	0.000
86	B	112	PRO	0	-0.003	0.011	34.901	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	113	SER	0	0.041	0.002	37.940	0.004	0.004	0.000	0.000	0.000	0.000
88	B	114	ASP	-1	-0.883	-0.932	40.034	-0.059	-0.059	0.000	0.000	0.000	0.000
89	B	115	LEU	0	0.003	-0.005	38.566	0.003	0.003	0.000	0.000	0.000	0.000
90	B	116	GLY	0	0.022	0.003	41.806	0.003	0.003	0.000	0.000	0.000	0.000
91	B	117	GLN	0	-0.027	-0.027	44.979	0.002	0.002	0.000	0.000	0.000	0.000
92	B	118	GLU	-1	-0.915	-0.944	43.981	-0.047	-0.047	0.000	0.000	0.000	0.000
93	B	119	TRP	0	-0.041	-0.013	37.344	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	120	ILE	0	-0.051	-0.030	43.393	0.003	0.003	0.000	0.000	0.000	0.000
95	B	121	VAL	0	-0.004	-0.006	40.523	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	122	VAL	0	0.009	0.002	41.807	0.003	0.003	0.000	0.000	0.000	0.000
97	B	123	VAL	0	-0.001	0.014	41.168	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	124	CYS	0	-0.049	-0.028	38.888	0.000	0.000	0.000	0.000	0.000	0.000
99	B	125	PRO	0	0.005	0.007	40.492	0.002	0.002	0.000	0.000	0.000	0.000
100	B	126	VAL	0	0.064	0.037	37.261	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	127	GLY	0	0.024	-0.002	38.324	0.001	0.001	0.000	0.000	0.000	0.000
102	B	128	LYS	1	0.882	0.950	36.824	-0.020	-0.020	0.000	0.000	0.000	0.000
103	B	129	ARG	1	0.814	0.891	36.847	0.031	0.031	0.000	0.000	0.000	0.000
104	B	130	ALA	0	-0.002	-0.016	39.189	0.002	0.002	0.000	0.000	0.000	0.000
105	B	131	LEU	0	-0.002	0.027	41.847	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	132	ILE	0	-0.021	-0.012	43.425	0.003	0.003	0.000	0.000	0.000	0.000
107	B	133	VAL	0	0.012	0.000	47.038	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	134	ALA	0	0.000	0.019	49.631	0.002	0.002	0.000	0.000	0.000	0.000
109	B	135	SER	0	0.018	-0.023	52.925	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	136	ARG	1	0.940	0.966	55.009	0.015	0.015	0.000	0.000	0.000	0.000
111	B	137	GLY	0	0.010	0.004	58.043	0.001	0.001	0.000	0.000	0.000	0.000
112	B	138	SER	0	-0.090	-0.037	54.527	0.002	0.002	0.000	0.000	0.000	0.000
113	B	139	THR	0	0.064	0.083	50.881	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	140	SER	0	0.008	0.031	48.167	0.001	0.001	0.000	0.000	0.000	0.000
115	B	141	ALA	0	0.013	0.026	44.789	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	142	TYR	0	-0.015	-0.031	41.630	0.002	0.002	0.000	0.000	0.000	0.000
117	B	143	THR	0	0.071	0.043	36.918	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	144	LYS	1	1.003	0.998	32.383	0.030	0.030	0.000	0.000	0.000	0.000
119	B	145	SER	0	0.028	0.004	33.151	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	146	GLY	0	-0.003	0.009	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	147	TYR	0	-0.043	-0.010	37.999	0.001	0.001	0.000	0.000	0.000	0.000
122	B	148	CYS	0	-0.039	0.017	39.732	0.000	0.000	0.000	0.000	0.000	0.000
123	B	149	VAL	0	0.017	0.010	40.775	0.003	0.003	0.000	0.000	0.000	0.000
124	B	150	ASN	0	0.028	0.006	43.539	0.002	0.002	0.000	0.000	0.000	0.000
125	B	151	ARG	1	0.917	0.910	46.964	0.002	0.002	0.000	0.000	0.000	0.000
126	B	152	PHE	0	-0.028	-0.006	48.608	0.002	0.002	0.000	0.000	0.000	0.000
127	B	153	SER	0	-0.047	-0.037	53.410	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	154	SER	0	-0.036	-0.110	54.357	0.000	0.000	0.000	0.000	0.000	0.000
129	B	155	LEU	0	0.024	0.025	56.521	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	156	LEU	0	0.014	-0.002	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	157	PRO	0	-0.039	-0.016	56.870	0.000	0.000	0.000	0.000	0.000	0.000
132	B	158	GLY	0	0.076	0.058	57.014	0.000	0.000	0.000	0.000	0.000	0.000
133	B	159	GLY	0	-0.017	-0.015	56.199	0.000	0.000	0.000	0.000	0.000	0.000
134	B	160	ASN	0	-0.003	0.002	56.885	0.001	0.001	0.000	0.000	0.000	0.000
135	B	161	ARG	1	0.968	0.977	60.286	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	162	ARG	1	0.987	0.993	62.835	0.002	0.002	0.000	0.000	0.000	0.000
137	B	163	ASN	0	0.034	0.026	61.192	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	164	SER	0	0.041	0.028	60.815	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	165	THR	0	0.015	0.000	61.431	0.001	0.001	0.000	0.000	0.000	0.000
140	B	166	ALA	0	-0.031	-0.021	61.394	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	167	LYS	1	0.869	0.925	58.325	0.021	0.021	0.000	0.000	0.000	0.000
142	B	168	ASP	-1	-0.784	-0.883	59.501	-0.016	-0.016	0.000	0.000	0.000	0.000
143	B	169	TYR	0	-0.001	-0.001	53.702	0.001	0.001	0.000	0.000	0.000	0.000
144	B	170	THR	0	-0.037	-0.008	53.500	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	171	ILE	0	-0.013	-0.017	47.246	0.001	0.001	0.000	0.000	0.000	0.000
146	B	172	LEU	0	0.045	0.010	48.148	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	173	ASP	-1	-0.756	-0.801	41.972	-0.031	-0.031	0.000	0.000	0.000	0.000
148	B	174	CYS	0	0.000	0.003	43.907	0.001	0.001	0.000	0.000	0.000	0.000
149	B	175	ILE	0	0.040	0.028	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	176	TYR	0	-0.038	-0.020	42.226	0.001	0.001	0.000	0.000	0.000	0.000
151	B	177	ASN	0	0.028	0.005	42.400	0.003	0.003	0.000	0.000	0.000	0.000
152	B	178	GLU	-1	-0.931	-0.998	41.095	0.023	0.023	0.000	0.000	0.000	0.000
153	B	179	VAL	0	0.010	0.015	43.698	0.000	0.000	0.000	0.000	0.000	0.000
154	B	180	ASN	0	-0.010	-0.002	46.670	0.002	0.002	0.000	0.000	0.000	0.000
155	B	181	GLN	0	-0.026	-0.025	48.349	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	182	THR	0	-0.033	-0.014	48.190	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	183	TYR	0	0.016	-0.008	45.424	0.001	0.001	0.000	0.000	0.000	0.000
158	B	184	TYR	0	0.041	0.025	45.202	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	185	VAL	0	0.008	-0.033	45.765	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	186	LEU	0	-0.050	-0.006	40.506	0.000	0.000	0.000	0.000	0.000	0.000
161	B	187	ASP	-1	-0.736	-0.873	44.400	-0.037	-0.037	0.000	0.000	0.000	0.000
162	B	188	VAL	0	-0.035	-0.019	46.436	0.003	0.003	0.000	0.000	0.000	0.000
163	B	189	MET	0	-0.018	0.012	45.334	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	190	CYS	0	-0.053	-0.029	48.595	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	191	TRP	0	0.019	0.019	52.006	0.001	0.001	0.000	0.000	0.000	0.000
166	B	192	ARG	1	0.976	0.999	55.246	0.013	0.013	0.000	0.000	0.000	0.000
167	B	193	GLY	0	0.000	-0.006	56.557	0.000	0.000	0.000	0.000	0.000	0.000
168	B	194	HIS	0	-0.096	-0.046	56.483	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	195	PRO	0	-0.015	-0.013	51.699	0.000	0.000	0.000	0.000	0.000	0.000
170	B	196	PHE	0	0.046	-0.007	50.669	0.000	0.000	0.000	0.000	0.000	0.000
171	B	197	TYR	0	-0.018	-0.008	44.451	0.000	0.000	0.000	0.000	0.000	0.000
172	B	198	ASP	-1	-0.912	-0.954	46.941	-0.043	-0.043	0.000	0.000	0.000	0.000
173	B	199	CYS	0	-0.049	-0.003	49.175	0.001	0.001	0.000	0.000	0.000	0.000
174	B	200	GLN	0	-0.026	-0.028	47.647	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	201	THR	0	0.015	0.017	44.487	0.002	0.002	0.000	0.000	0.000	0.000
176	B	202	ASP	-1	-0.841	-0.912	47.107	-0.035	-0.035	0.000	0.000	0.000	0.000
177	B	203	PHE	0	0.003	0.003	49.907	0.003	0.003	0.000	0.000	0.000	0.000
178	B	204	ARG	1	0.797	0.887	44.549	0.043	0.043	0.000	0.000	0.000	0.000
179	B	205	PHE	0	0.000	-0.015	44.140	0.002	0.002	0.000	0.000	0.000	0.000
180	B	206	TYR	0	0.005	0.011	50.249	0.002	0.002	0.000	0.000	0.000	0.000
181	B	207	TRP	0	0.011	-0.012	53.556	0.002	0.002	0.000	0.000	0.000	0.000
182	B	208	MET	0	-0.052	-0.005	49.481	0.002	0.002	0.000	0.000	0.000	0.000
183	B	209	HIS	0	-0.031	-0.023	49.857	0.003	0.003	0.000	0.000	0.000	0.000
184	B	210	SER	0	-0.031	-0.003	54.780	0.001	0.001	0.000	0.000	0.000	0.000
185	B	211	LYS	1	0.862	0.916	56.368	0.018	0.018	0.000	0.000	0.000	0.000
186	B	212	LEU	0	-0.061	-0.014	52.211	0.001	0.001	0.000	0.000	0.000	0.000
187	B	213	PRO	0	-0.027	-0.019	56.824	0.001	0.001	0.000	0.000	0.000	0.000
188	B	214	GLU	-1	-0.920	-0.949	59.641	-0.013	-0.013	0.000	0.000	0.000	0.000
189	B	215	GLU	-1	-0.907	-0.962	59.563	-0.010	-0.010	0.000	0.000	0.000	0.000
190	B	216	GLU	-1	-0.985	-0.996	61.299	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	217	GLY	0	0.051	0.022	61.171	0.000	0.000	0.000	0.000	0.000	0.000
192	B	218	LEU	0	0.055	0.028	55.264	0.001	0.001	0.000	0.000	0.000	0.000
193	B	219	GLY	0	-0.078	-0.030	55.397	0.001	0.001	0.000	0.000	0.000	0.000
194	B	220	GLU	-1	-0.904	-0.969	56.473	0.003	0.003	0.000	0.000	0.000	0.000
195	B	221	LYS	1	0.867	0.935	53.734	-0.012	-0.012	0.000	0.000	0.000	0.000
196	B	222	THR	0	0.039	0.020	58.458	0.000	0.000	0.000	0.000	0.000	0.000
197	B	223	LYS	1	0.945	0.969	59.538	-0.007	-0.007	0.000	0.000	0.000	0.000
198	B	224	LEU	0	-0.012	-0.013	59.946	0.000	0.000	0.000	0.000	0.000	0.000
199	B	225	ASN	0	0.046	0.067	56.119	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	226	PRO	0	0.004	0.005	54.060	0.001	0.001	0.000	0.000	0.000	0.000
201	B	227	PHE	0	-0.037	-0.015	49.729	0.001	0.001	0.000	0.000	0.000	0.000
202	B	228	LYS	1	0.941	1.005	52.897	-0.008	-0.008	0.000	0.000	0.000	0.000
203	B	229	PHE	0	-0.006	-0.017	50.043	0.000	0.000	0.000	0.000	0.000	0.000
204	B	230	VAL	0	0.035	0.035	50.723	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	231	GLY	0	0.030	0.025	49.838	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	232	LEU	0	-0.048	-0.030	43.875	0.002	0.002	0.000	0.000	0.000	0.000
207	B	233	LYS	1	0.968	0.988	48.034	0.006	0.006	0.000	0.000	0.000	0.000
208	B	234	ASN	0	0.027	0.015	46.374	0.001	0.001	0.000	0.000	0.000	0.000
209	B	235	PHE	0	-0.003	-0.016	45.687	0.002	0.002	0.000	0.000	0.000	0.000
210	B	236	PRO	0	0.028	0.012	46.067	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	237	CYS	0	-0.021	0.016	42.385	0.001	0.001	0.000	0.000	0.000	0.000
212	B	238	THR	0	0.046	0.030	43.597	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	239	PRO	0	0.040	0.009	43.788	0.001	0.001	0.000	0.000	0.000	0.000
214	B	240	GLU	-1	-0.825	-0.934	44.821	-0.025	-0.025	0.000	0.000	0.000	0.000
215	B	241	SER	0	-0.025	0.003	47.041	0.003	0.003	0.000	0.000	0.000	0.000
216	B	242	LEU	0	-0.031	-0.021	40.886	0.002	0.002	0.000	0.000	0.000	0.000
217	B	243	CYS	0	-0.007	-0.012	44.256	0.003	0.003	0.000	0.000	0.000	0.000
218	B	244	ASP	-1	-0.895	-0.937	45.351	-0.010	-0.010	0.000	0.000	0.000	0.000
219	B	245	VAL	0	-0.032	-0.032	43.575	0.002	0.002	0.000	0.000	0.000	0.000
220	B	246	LEU	0	-0.084	-0.047	39.856	0.002	0.002	0.000	0.000	0.000	0.000
221	B	247	SER	0	-0.033	-0.011	43.779	0.003	0.003	0.000	0.000	0.000	0.000
222	B	248	MET	0	-0.109	-0.027	46.865	0.000	0.000	0.000	0.000	0.000	0.000
223	B	249	ASP	-1	-0.869	-0.915	47.051	0.007	0.007	0.000	0.000	0.000	0.000
224	B	250	PHE	0	-0.005	-0.026	45.371	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	251	PRO	0	-0.033	0.003	47.903	0.002	0.002	0.000	0.000	0.000	0.000
226	B	252	PHE	0	-0.060	-0.059	43.474	0.001	0.001	0.000	0.000	0.000	0.000
227	B	253	GLU	-1	-0.897	-0.939	38.993	0.023	0.023	0.000	0.000	0.000	0.000
228	B	254	VAL	0	0.015	-0.006	39.886	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	255	ASP	-1	-0.900	-0.931	35.136	0.002	0.002	0.000	0.000	0.000	0.000
230	B	256	GLY	0	-0.013	-0.041	35.792	0.000	0.000	0.000	0.000	0.000	0.000
231	B	257	LEU	0	-0.013	0.012	36.332	0.001	0.001	0.000	0.000	0.000	0.000
232	B	258	LEU	0	0.005	-0.009	36.186	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	259	PHE	0	0.005	-0.003	36.771	0.002	0.002	0.000	0.000	0.000	0.000
234	B	260	TYR	0	0.048	0.010	38.524	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	261	HIS	0	0.064	0.046	40.648	0.003	0.003	0.000	0.000	0.000	0.000
236	B	262	LYS	1	0.911	0.943	42.272	0.039	0.039	0.000	0.000	0.000	0.000
237	B	263	GLN	0	0.043	-0.003	45.323	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	264	THR	0	-0.054	-0.005	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	265	HIS	0	-0.007	-0.022	43.641	0.003	0.003	0.000	0.000	0.000	0.000
240	B	266	TYR	0	-0.015	-0.051	41.992	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	267	SER	0	-0.021	-0.035	40.303	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	268	PRO	0	-0.021	-0.001	39.021	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	269	GLY	0	0.033	0.013	34.685	-0.004	-0.004	0.000	0.000	0.000	0.000
244	B	270	SER	0	-0.005	0.016	29.679	0.007	0.007	0.000	0.000	0.000	0.000
245	B	271	THR	0	0.045	0.009	32.860	-0.005	-0.005	0.000	0.000	0.000	0.000
246	B	272	PRO	0	0.031	0.026	32.216	0.003	0.003	0.000	0.000	0.000	0.000
247	B	273	LEU	0	-0.048	-0.036	33.808	0.003	0.003	0.000	0.000	0.000	0.000
248	B	274	VAL	0	0.012	0.007	36.040	0.006	0.006	0.000	0.000	0.000	0.000
249	B	275	GLY	0	-0.012	0.005	33.751	-0.007	-0.007	0.000	0.000	0.000	0.000
250	B	276	TRP	0	-0.017	0.007	30.760	0.006	0.006	0.000	0.000	0.000	0.000
251	B	277	LEU	0	0.051	0.019	31.372	-0.006	-0.006	0.000	0.000	0.000	0.000
252	B	278	ARG	1	0.931	0.972	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
253	B	279	PRO	0	0.085	0.035	33.386	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	280	TYR	0	0.002	-0.006	27.605	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	281	MET	0	-0.064	-0.018	28.814	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	282	VAL	0	-0.008	0.004	32.255	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	283	SER	0	0.026	0.021	35.182	-0.005	-0.005	0.000	0.000	0.000	0.000
258	B	284	ASP	-1	-0.885	-0.954	30.439	-0.027	-0.027	0.000	0.000	0.000	0.000
259	B	285	VAL	0	-0.117	-0.051	30.448	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	286	LEU	0	-0.027	-0.025	32.225	-0.006	-0.006	0.000	0.000	0.000	0.000
261	B	287	GLY	0	0.004	0.024	35.103	0.000	0.000	0.000	0.000	0.000	0.000
262	B	288	VAL	0	-0.059	-0.017	36.615	0.001	0.001	0.000	0.000	0.000	0.000
263	B	289	ALA	0	0.002	-0.013	38.936	0.002	0.002	0.000	0.000	0.000	0.000
264	B	290	VAL	0	0.020	-0.007	38.610	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	291	PRO	0	0.007	0.027	41.713	0.001	0.001	0.000	0.000	0.000	0.000
266	B	292	ALA	0	-0.007	-0.011	42.261	0.001	0.001	0.000	0.000	0.000	0.000
267	B	293	GLY	0	-0.008	0.002	39.502	-0.001	-0.001	0.000	0.000	0.000	0.000

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