FMO DATABASE

FMODB ID: 7GQKK

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3714041.731288
FMO2-HF: Nuclear repulsion	3606119.484975
FMO2-HF: Total energy	-107922.246313
FMO2-MP2: Total energy	-108233.404426

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.
-19.843	-14.987	6.591	-5.3	-6.147	-0.038

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 : 0.026 / q_NPA : 0.014

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	-0.803	-0.871	3.781	-3.836	-1.911	-0.004	-0.954	-0.967	0.003
4	B	3	GLU	-1	-0.869	-0.932	2.182	-19.042	-16.685	6.591	-4.103	-4.845	-0.041
5	B	4	LEU	0	0.004	0.004	3.783	0.656	1.230	0.004	-0.243	-0.335	0.000
6	B	5	SER	0	-0.024	-0.021	5.648	0.530	0.530	0.000	0.000	0.000	0.000
7	B	6	GLN	0	-0.057	-0.037	7.043	-0.020	-0.020	0.000	0.000	0.000	0.000
8	B	7	ALA	0	-0.018	-0.010	7.759	0.218	0.218	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.039	-0.019	9.535	0.225	0.225	0.000	0.000	0.000	0.000
10	B	9	ALA	0	0.016	-0.004	11.607	0.091	0.091	0.000	0.000	0.000	0.000
11	B	10	SER	0	-0.048	-0.023	12.225	0.041	0.041	0.000	0.000	0.000	0.000
12	B	11	SER	0	-0.011	-0.035	13.110	0.055	0.055	0.000	0.000	0.000	0.000
13	B	12	PHE	0	-0.040	0.003	14.337	0.013	0.013	0.000	0.000	0.000	0.000
14	B	13	SER	0	-0.008	-0.026	16.073	0.070	0.070	0.000	0.000	0.000	0.000
15	B	14	VAL	0	-0.027	-0.005	19.934	-0.019	-0.019	0.000	0.000	0.000	0.000
16	B	15	SER	0	-0.046	-0.034	23.064	0.006	0.006	0.000	0.000	0.000	0.000
17	B	16	GLN	0	-0.031	-0.014	21.025	0.013	0.013	0.000	0.000	0.000	0.000
18	B	17	ASP	-1	-0.888	-0.928	24.296	-0.179	-0.179	0.000	0.000	0.000	0.000
19	B	18	LEU	0	0.023	0.005	24.046	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	19	ASN	0	-0.051	-0.046	24.336	0.007	0.007	0.000	0.000	0.000	0.000
21	B	20	SER	0	0.042	0.018	24.531	0.031	0.031	0.000	0.000	0.000	0.000
22	B	21	THR	0	0.012	0.002	25.262	0.001	0.001	0.000	0.000	0.000	0.000
23	B	22	ALA	0	-0.079	-0.028	25.337	0.016	0.016	0.000	0.000	0.000	0.000
24	B	23	ALA	0	0.012	0.017	21.146	0.007	0.007	0.000	0.000	0.000	0.000
25	B	24	PRO	0	0.018	0.001	20.488	0.007	0.007	0.000	0.000	0.000	0.000
26	B	25	HIS	0	0.038	0.020	22.717	-0.030	-0.030	0.000	0.000	0.000	0.000
27	B	26	PRO	0	0.023	-0.014	21.369	0.008	0.008	0.000	0.000	0.000	0.000
28	B	27	ARG	1	0.809	0.907	21.600	0.049	0.049	0.000	0.000	0.000	0.000
29	B	28	LEU	0	-0.030	-0.012	22.438	0.016	0.016	0.000	0.000	0.000	0.000
30	B	29	SER	0	-0.036	-0.018	18.238	0.040	0.040	0.000	0.000	0.000	0.000
31	B	30	GLN	0	-0.003	0.003	15.059	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	31	TYR	0	-0.050	-0.034	8.824	-0.064	-0.064	0.000	0.000	0.000	0.000
33	B	32	LYS	1	0.986	0.996	14.206	0.391	0.391	0.000	0.000	0.000	0.000
34	B	33	SER	0	0.047	0.030	14.975	-0.076	-0.076	0.000	0.000	0.000	0.000
35	B	34	LYS	1	0.913	0.970	16.224	0.643	0.643	0.000	0.000	0.000	0.000
36	B	35	TYR	0	0.001	0.000	17.821	0.020	0.020	0.000	0.000	0.000	0.000
37	B	36	SER	0	0.000	-0.001	20.108	0.042	0.042	0.000	0.000	0.000	0.000
38	B	37	SER	0	-0.010	-0.010	21.704	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	38	LEU	0	0.013	0.007	23.348	0.019	0.019	0.000	0.000	0.000	0.000
40	B	39	GLU	-1	-0.902	-0.928	26.325	-0.204	-0.204	0.000	0.000	0.000	0.000
41	B	40	GLN	0	-0.091	-0.081	29.294	0.001	0.001	0.000	0.000	0.000	0.000
42	B	41	SER	0	-0.023	-0.032	32.042	0.003	0.003	0.000	0.000	0.000	0.000
43	B	42	GLU	-1	-0.737	-0.830	33.879	-0.130	-0.130	0.000	0.000	0.000	0.000
44	B	43	ARG	1	0.783	0.845	28.994	0.182	0.182	0.000	0.000	0.000	0.000
45	B	44	ARG	1	0.828	0.905	33.896	0.111	0.111	0.000	0.000	0.000	0.000
46	B	45	ARG	1	0.834	0.879	37.218	0.123	0.123	0.000	0.000	0.000	0.000
47	B	46	ARG	1	0.902	0.951	36.553	0.137	0.137	0.000	0.000	0.000	0.000
48	B	47	LEU	0	0.013	0.006	35.134	0.001	0.001	0.000	0.000	0.000	0.000
49	B	48	LEU	0	0.053	0.024	39.238	0.004	0.004	0.000	0.000	0.000	0.000
50	B	49	GLU	-1	-0.894	-0.933	42.071	-0.094	-0.094	0.000	0.000	0.000	0.000
51	B	50	LEU	0	-0.064	-0.035	39.051	0.003	0.003	0.000	0.000	0.000	0.000
52	B	51	GLN	0	0.032	0.015	41.138	0.007	0.007	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.884	0.940	44.818	0.090	0.090	0.000	0.000	0.000	0.000
54	B	53	SER	0	-0.047	-0.011	46.422	0.002	0.002	0.000	0.000	0.000	0.000
55	B	54	LYS	1	0.850	0.917	46.900	0.060	0.060	0.000	0.000	0.000	0.000
56	B	55	ARG	1	0.926	0.957	44.277	0.099	0.099	0.000	0.000	0.000	0.000
57	B	56	LEU	0	0.005	0.001	42.853	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	57	ASP	-1	-0.799	-0.886	47.235	-0.058	-0.058	0.000	0.000	0.000	0.000
59	B	58	TYR	0	0.023	-0.016	43.686	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	59	VAL	0	0.004	0.013	49.193	0.003	0.003	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.037	-0.044	51.717	0.005	0.005	0.000	0.000	0.000	0.000
62	B	61	HIS	0	-0.061	-0.033	43.809	0.002	0.002	0.000	0.000	0.000	0.000
63	B	62	ALA	0	0.069	0.033	48.811	0.001	0.001	0.000	0.000	0.000	0.000
64	B	63	ARG	1	0.918	0.953	50.441	0.050	0.050	0.000	0.000	0.000	0.000
65	B	64	ARG	1	0.894	0.964	48.121	0.065	0.065	0.000	0.000	0.000	0.000
66	B	65	LEU	0	0.014	0.028	44.476	0.002	0.002	0.000	0.000	0.000	0.000
67	B	66	ALA	0	-0.018	0.023	48.498	0.006	0.006	0.000	0.000	0.000	0.000
68	B	94	LEU	0	0.049	0.029	39.115	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	95	PRO	0	-0.037	-0.012	37.775	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	96	LYS	1	0.977	0.976	36.564	0.107	0.107	0.000	0.000	0.000	0.000
71	B	97	HIS	0	0.041	0.019	37.774	0.003	0.003	0.000	0.000	0.000	0.000
72	B	98	TYR	0	-0.006	-0.018	41.288	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	99	ALA	0	-0.007	0.007	36.255	0.002	0.002	0.000	0.000	0.000	0.000
74	B	100	ASN	0	-0.057	-0.047	34.284	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	101	GLN	0	0.026	0.010	36.785	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	102	LEU	0	-0.001	0.005	38.161	0.002	0.002	0.000	0.000	0.000	0.000
77	B	103	MET	0	-0.009	0.048	37.694	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	104	LEU	0	-0.061	-0.049	33.127	0.009	0.009	0.000	0.000	0.000	0.000
79	B	105	SER	0	0.060	0.034	32.920	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	106	GLU	-1	-0.729	-0.809	29.406	-0.164	-0.164	0.000	0.000	0.000	0.000
81	B	107	TRP	0	0.009	-0.014	25.572	0.023	0.023	0.000	0.000	0.000	0.000
82	B	108	LEU	0	-0.036	-0.007	29.560	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	109	ILE	0	-0.030	-0.020	25.660	0.006	0.006	0.000	0.000	0.000	0.000
84	B	110	ASP	-1	-0.721	-0.827	29.700	-0.122	-0.122	0.000	0.000	0.000	0.000
85	B	111	VAL	0	0.065	0.026	31.776	0.003	0.003	0.000	0.000	0.000	0.000
86	B	112	PRO	0	-0.007	0.007	34.987	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	113	SER	0	0.019	0.008	37.989	0.005	0.005	0.000	0.000	0.000	0.000
88	B	114	ASP	-1	-0.828	-0.924	40.391	-0.072	-0.072	0.000	0.000	0.000	0.000
89	B	115	LEU	0	-0.003	-0.003	38.747	0.003	0.003	0.000	0.000	0.000	0.000
90	B	116	GLY	0	0.040	0.008	41.906	0.003	0.003	0.000	0.000	0.000	0.000
91	B	117	GLN	0	-0.025	-0.006	44.978	0.004	0.004	0.000	0.000	0.000	0.000
92	B	118	GLU	-1	-0.808	-0.892	44.591	-0.056	-0.056	0.000	0.000	0.000	0.000
93	B	119	TRP	0	-0.062	-0.032	37.571	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	120	ILE	0	-0.042	-0.022	43.682	0.004	0.004	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.020	0.014	40.528	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	122	VAL	0	-0.011	-0.016	41.777	0.003	0.003	0.000	0.000	0.000	0.000
97	B	123	VAL	0	0.034	0.032	41.318	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	124	CYS	0	-0.059	-0.032	39.049	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	125	PRO	0	0.010	0.007	40.537	0.003	0.003	0.000	0.000	0.000	0.000
100	B	126	VAL	0	0.030	0.017	37.722	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	127	GLY	0	0.012	-0.002	38.611	0.002	0.002	0.000	0.000	0.000	0.000
102	B	128	LYS	1	0.783	0.869	37.959	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	129	ARG	1	0.831	0.914	36.799	0.055	0.055	0.000	0.000	0.000	0.000
104	B	130	ALA	0	-0.049	-0.029	39.018	0.000	0.000	0.000	0.000	0.000	0.000
105	B	131	LEU	0	0.003	0.019	41.584	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	132	ILE	0	-0.010	-0.010	43.361	0.003	0.003	0.000	0.000	0.000	0.000
107	B	133	VAL	0	-0.002	-0.007	46.852	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	134	ALA	0	0.006	0.017	49.499	0.003	0.003	0.000	0.000	0.000	0.000
109	B	135	SER	0	-0.011	-0.043	53.229	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	136	ARG	1	0.886	0.934	54.237	0.033	0.033	0.000	0.000	0.000	0.000
111	B	137	GLY	0	0.011	0.019	58.424	0.001	0.001	0.000	0.000	0.000	0.000
112	B	138	SER	0	-0.104	-0.037	54.595	0.002	0.002	0.000	0.000	0.000	0.000
113	B	139	THR	0	0.036	-0.013	50.929	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	140	SER	0	-0.050	-0.014	48.236	0.001	0.001	0.000	0.000	0.000	0.000
115	B	141	ALA	0	0.062	0.037	44.937	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	142	TYR	0	-0.004	-0.007	41.564	0.002	0.002	0.000	0.000	0.000	0.000
117	B	143	THR	0	0.040	0.023	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	144	LYS	1	1.025	1.006	31.647	0.065	0.065	0.000	0.000	0.000	0.000
119	B	145	SER	0	0.019	0.007	32.998	-0.010	-0.010	0.000	0.000	0.000	0.000
120	B	146	GLY	0	0.001	0.005	35.239	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	147	TYR	0	-0.017	0.004	37.705	0.002	0.002	0.000	0.000	0.000	0.000
122	B	148	CYS	0	-0.035	-0.006	39.446	0.001	0.001	0.000	0.000	0.000	0.000
123	B	149	VAL	0	0.020	0.010	40.808	0.003	0.003	0.000	0.000	0.000	0.000
124	B	150	ASN	0	-0.006	-0.019	43.404	0.004	0.004	0.000	0.000	0.000	0.000
125	B	151	ARG	1	0.918	0.933	47.213	0.023	0.023	0.000	0.000	0.000	0.000
126	B	152	PHE	0	-0.017	0.006	48.889	0.003	0.003	0.000	0.000	0.000	0.000
127	B	153	SER	0	-0.015	-0.010	53.500	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	154	SER	0	0.032	0.007	54.566	0.001	0.001	0.000	0.000	0.000	0.000
129	B	155	LEU	0	-0.021	0.013	56.674	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	156	LEU	0	0.017	0.004	52.771	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	157	PRO	0	-0.032	-0.019	56.878	0.000	0.000	0.000	0.000	0.000	0.000
132	B	158	GLY	0	0.032	0.032	57.363	0.000	0.000	0.000	0.000	0.000	0.000
133	B	159	GLY	0	0.011	0.009	56.371	0.000	0.000	0.000	0.000	0.000	0.000
134	B	160	ASN	0	-0.010	-0.006	57.087	0.002	0.002	0.000	0.000	0.000	0.000
135	B	161	ARG	1	0.958	0.956	59.791	0.010	0.010	0.000	0.000	0.000	0.000
136	B	162	ARG	1	0.804	0.866	63.036	0.011	0.011	0.000	0.000	0.000	0.000
137	B	163	ASN	0	0.004	0.004	61.309	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	164	SER	0	0.026	0.010	60.746	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	165	THR	0	-0.006	-0.020	61.879	0.001	0.001	0.000	0.000	0.000	0.000
140	B	166	ALA	0	-0.004	0.006	61.740	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	167	LYS	1	0.880	0.929	58.012	0.036	0.036	0.000	0.000	0.000	0.000
142	B	168	ASP	-1	-0.828	-0.874	58.438	-0.028	-0.028	0.000	0.000	0.000	0.000
143	B	169	TYR	0	0.033	0.003	53.944	0.001	0.001	0.000	0.000	0.000	0.000
144	B	170	THR	0	-0.006	-0.005	52.596	0.000	0.000	0.000	0.000	0.000	0.000
145	B	171	ILE	0	-0.073	-0.035	47.032	0.001	0.001	0.000	0.000	0.000	0.000
146	B	172	LEU	0	0.030	0.014	47.939	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	173	ASP	-1	-0.751	-0.835	41.675	-0.053	-0.053	0.000	0.000	0.000	0.000
148	B	174	CYS	0	-0.026	-0.003	43.301	0.004	0.004	0.000	0.000	0.000	0.000
149	B	175	ILE	0	0.046	0.025	39.772	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	176	TYR	0	-0.036	-0.009	42.445	0.003	0.003	0.000	0.000	0.000	0.000
151	B	177	ASN	0	0.056	0.017	42.469	0.002	0.002	0.000	0.000	0.000	0.000
152	B	178	GLU	-1	-0.809	-0.902	41.473	0.009	0.009	0.000	0.000	0.000	0.000
153	B	179	VAL	0	-0.004	0.005	44.947	0.001	0.001	0.000	0.000	0.000	0.000
154	B	180	ASN	0	0.017	0.007	47.168	0.002	0.002	0.000	0.000	0.000	0.000
155	B	181	GLN	0	-0.015	0.015	48.486	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	182	THR	0	0.006	-0.002	48.154	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	183	TYR	0	0.000	-0.004	45.669	0.000	0.000	0.000	0.000	0.000	0.000
158	B	184	TYR	0	0.017	0.008	45.143	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	185	VAL	0	0.028	-0.008	45.544	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	186	LEU	0	-0.023	-0.007	40.575	0.001	0.001	0.000	0.000	0.000	0.000
161	B	187	ASP	-1	-0.745	-0.886	44.390	-0.055	-0.055	0.000	0.000	0.000	0.000
162	B	188	VAL	0	-0.036	-0.019	46.486	0.002	0.002	0.000	0.000	0.000	0.000
163	B	189	MET	0	-0.015	0.018	44.369	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	190	CYS	0	-0.058	-0.028	48.472	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	191	TRP	0	0.064	0.027	52.055	0.001	0.001	0.000	0.000	0.000	0.000
166	B	192	ARG	1	0.849	0.897	55.255	0.022	0.022	0.000	0.000	0.000	0.000
167	B	193	GLY	0	0.030	0.024	56.930	0.000	0.000	0.000	0.000	0.000	0.000
168	B	194	HIS	0	-0.124	-0.059	56.660	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	195	PRO	0	-0.004	-0.025	51.647	0.000	0.000	0.000	0.000	0.000	0.000
170	B	196	PHE	0	0.046	0.008	51.101	0.000	0.000	0.000	0.000	0.000	0.000
171	B	197	TYR	0	0.022	0.000	44.441	0.000	0.000	0.000	0.000	0.000	0.000
172	B	198	ASP	-1	-0.872	-0.912	46.995	-0.062	-0.062	0.000	0.000	0.000	0.000
173	B	199	CYS	0	-0.016	0.000	48.919	0.001	0.001	0.000	0.000	0.000	0.000
174	B	200	GLN	0	-0.014	-0.021	47.826	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	201	THR	0	0.020	0.010	44.232	0.002	0.002	0.000	0.000	0.000	0.000
176	B	202	ASP	-1	-0.816	-0.884	47.062	-0.047	-0.047	0.000	0.000	0.000	0.000
177	B	203	PHE	0	-0.011	-0.008	49.694	0.003	0.003	0.000	0.000	0.000	0.000
178	B	204	ARG	1	0.791	0.896	45.154	0.060	0.060	0.000	0.000	0.000	0.000
179	B	205	PHE	0	0.005	-0.011	43.967	0.003	0.003	0.000	0.000	0.000	0.000
180	B	206	TYR	0	-0.001	0.004	50.216	0.003	0.003	0.000	0.000	0.000	0.000
181	B	207	TRP	0	0.043	0.006	53.620	0.003	0.003	0.000	0.000	0.000	0.000
182	B	208	MET	0	-0.057	-0.020	48.550	0.001	0.001	0.000	0.000	0.000	0.000
183	B	209	HIS	0	-0.029	-0.016	49.913	0.004	0.004	0.000	0.000	0.000	0.000
184	B	210	SER	0	-0.040	-0.012	54.710	0.002	0.002	0.000	0.000	0.000	0.000
185	B	211	LYS	1	0.752	0.867	56.233	0.027	0.027	0.000	0.000	0.000	0.000
186	B	212	LEU	0	-0.020	-0.009	51.957	0.001	0.001	0.000	0.000	0.000	0.000
187	B	213	PRO	0	-0.014	-0.015	56.675	0.002	0.002	0.000	0.000	0.000	0.000
188	B	214	GLU	-1	-0.870	-0.893	59.800	-0.022	-0.022	0.000	0.000	0.000	0.000
189	B	215	GLU	-1	-0.770	-0.857	59.673	-0.020	-0.020	0.000	0.000	0.000	0.000
190	B	216	GLU	-1	-0.802	-0.873	61.313	-0.009	-0.009	0.000	0.000	0.000	0.000
191	B	217	GLY	0	0.047	0.025	61.479	0.000	0.000	0.000	0.000	0.000	0.000
192	B	218	LEU	0	0.009	0.010	55.766	0.001	0.001	0.000	0.000	0.000	0.000
193	B	219	GLY	0	-0.006	0.010	55.876	0.000	0.000	0.000	0.000	0.000	0.000
194	B	220	GLU	-1	-0.904	-0.961	56.938	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	221	LYS	1	0.871	0.928	53.949	-0.006	-0.006	0.000	0.000	0.000	0.000
196	B	222	THR	0	-0.005	-0.010	58.720	0.000	0.000	0.000	0.000	0.000	0.000
197	B	223	LYS	1	0.958	0.976	59.807	0.000	0.000	0.000	0.000	0.000	0.000
198	B	224	LEU	0	-0.008	0.001	60.249	0.000	0.000	0.000	0.000	0.000	0.000
199	B	225	ASN	0	0.053	0.034	56.344	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	226	PRO	0	0.008	0.006	54.396	0.001	0.001	0.000	0.000	0.000	0.000
201	B	227	PHE	0	-0.034	-0.017	50.197	0.002	0.002	0.000	0.000	0.000	0.000
202	B	228	LYS	1	0.865	0.944	52.610	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	229	PHE	0	0.003	-0.014	50.001	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	230	VAL	0	0.042	0.032	50.724	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	231	GLY	0	0.021	0.013	49.877	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	232	LEU	0	-0.033	-0.016	43.724	0.002	0.002	0.000	0.000	0.000	0.000
207	B	233	LYS	1	0.969	0.982	47.866	0.011	0.011	0.000	0.000	0.000	0.000
208	B	234	ASN	0	0.003	0.001	46.658	0.000	0.000	0.000	0.000	0.000	0.000
209	B	235	PHE	0	0.016	0.006	46.152	0.002	0.002	0.000	0.000	0.000	0.000
210	B	236	PRO	0	0.048	0.018	46.268	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	237	CYS	0	-0.051	0.003	42.179	0.002	0.002	0.000	0.000	0.000	0.000
212	B	238	THR	0	0.001	-0.010	43.459	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	239	PRO	0	0.028	0.007	43.610	0.001	0.001	0.000	0.000	0.000	0.000
214	B	240	GLU	-1	-0.796	-0.885	44.777	-0.026	-0.026	0.000	0.000	0.000	0.000
215	B	241	SER	0	-0.011	-0.007	47.121	0.003	0.003	0.000	0.000	0.000	0.000
216	B	242	LEU	0	-0.029	-0.018	40.686	0.001	0.001	0.000	0.000	0.000	0.000
217	B	243	CYS	0	-0.030	-0.014	44.201	0.003	0.003	0.000	0.000	0.000	0.000
218	B	244	ASP	-1	-0.883	-0.930	45.612	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	245	VAL	0	-0.048	-0.038	43.996	0.002	0.002	0.000	0.000	0.000	0.000
220	B	246	LEU	0	-0.071	-0.044	40.187	0.002	0.002	0.000	0.000	0.000	0.000
221	B	247	SER	0	-0.038	-0.025	44.156	0.005	0.005	0.000	0.000	0.000	0.000
222	B	248	MET	0	-0.096	-0.024	47.351	0.000	0.000	0.000	0.000	0.000	0.000
223	B	249	ASP	-1	-0.889	-0.928	47.340	0.008	0.008	0.000	0.000	0.000	0.000
224	B	250	PHE	0	-0.006	-0.026	46.022	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	251	PRO	0	-0.037	-0.005	48.404	0.003	0.003	0.000	0.000	0.000	0.000
226	B	252	PHE	0	-0.046	-0.052	43.424	0.000	0.000	0.000	0.000	0.000	0.000
227	B	253	GLU	-1	-0.869	-0.921	39.184	0.024	0.024	0.000	0.000	0.000	0.000
228	B	254	VAL	0	0.004	-0.005	39.757	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	255	ASP	-1	-0.824	-0.900	35.219	-0.008	-0.008	0.000	0.000	0.000	0.000
230	B	256	GLY	0	-0.013	-0.018	35.643	0.000	0.000	0.000	0.000	0.000	0.000
231	B	257	LEU	0	-0.026	0.011	36.469	0.001	0.001	0.000	0.000	0.000	0.000
232	B	258	LEU	0	0.000	0.001	36.181	-0.006	-0.006	0.000	0.000	0.000	0.000
233	B	259	PHE	0	0.016	-0.004	36.600	0.004	0.004	0.000	0.000	0.000	0.000
234	B	260	TYR	0	0.049	0.013	38.514	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	261	HIS	0	0.047	0.035	40.717	0.004	0.004	0.000	0.000	0.000	0.000
236	B	262	LYS	1	0.838	0.901	42.367	0.051	0.051	0.000	0.000	0.000	0.000
237	B	263	GLN	0	-0.031	-0.039	45.610	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	264	THR	0	-0.031	-0.004	41.306	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	265	HIS	0	-0.011	-0.014	43.825	0.003	0.003	0.000	0.000	0.000	0.000
240	B	266	TYR	0	-0.015	-0.039	41.888	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	267	SER	0	-0.007	-0.038	38.913	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	268	PRO	0	-0.060	-0.025	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	269	GLY	0	0.037	0.027	34.577	-0.007	-0.007	0.000	0.000	0.000	0.000
244	B	270	SER	0	-0.010	0.003	29.757	0.013	0.013	0.000	0.000	0.000	0.000
245	B	271	THR	0	0.028	0.008	32.748	-0.007	-0.007	0.000	0.000	0.000	0.000
246	B	272	PRO	0	0.030	0.026	32.027	0.005	0.005	0.000	0.000	0.000	0.000
247	B	273	LEU	0	-0.041	-0.022	33.643	0.005	0.005	0.000	0.000	0.000	0.000
248	B	274	VAL	0	-0.016	-0.005	36.052	0.008	0.008	0.000	0.000	0.000	0.000
249	B	275	GLY	0	0.006	0.022	33.714	-0.007	-0.007	0.000	0.000	0.000	0.000
250	B	276	TRP	0	-0.039	-0.023	30.843	0.007	0.007	0.000	0.000	0.000	0.000
251	B	277	LEU	0	0.015	0.003	31.409	-0.006	-0.006	0.000	0.000	0.000	0.000
252	B	278	ARG	1	0.862	0.901	30.699	0.007	0.007	0.000	0.000	0.000	0.000
253	B	279	PRO	0	0.050	0.015	33.477	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	280	TYR	0	0.031	0.008	27.710	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	281	MET	0	-0.038	0.008	28.087	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	282	VAL	0	0.005	0.007	32.411	-0.005	-0.005	0.000	0.000	0.000	0.000
257	B	283	SER	0	-0.005	-0.002	35.635	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	284	ASP	-1	-0.840	-0.901	29.953	-0.029	-0.029	0.000	0.000	0.000	0.000
259	B	285	VAL	0	-0.061	-0.044	30.248	-0.007	-0.007	0.000	0.000	0.000	0.000
260	B	286	LEU	0	-0.035	-0.023	32.265	-0.008	-0.008	0.000	0.000	0.000	0.000
261	B	287	GLY	0	-0.002	0.021	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	288	VAL	0	-0.039	-0.007	36.966	0.001	0.001	0.000	0.000	0.000	0.000
263	B	289	ALA	0	0.014	0.008	39.354	0.004	0.004	0.000	0.000	0.000	0.000
264	B	290	VAL	0	0.021	-0.005	39.098	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	291	PRO	0	0.012	0.023	42.271	0.002	0.002	0.000	0.000	0.000	0.000
266	B	292	ALA	0	-0.008	-0.012	42.673	0.002	0.002	0.000	0.000	0.000	0.000
267	B	293	GLY	0	-0.010	0.001	39.830	-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)