FMO DATABASE

FMODB ID: M34LZ

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3713012.288226
FMO2-HF: Nuclear repulsion	3605091.288356
FMO2-HF: Total energy	-107920.99987
FMO2-MP2: Total energy	-108232.298888

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.
-17.724	-11.417	5.067	-5.384	-5.99	-0.014

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 : 0.018 / q_NPA : 0.006

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	-0.841	-0.912	2.880	-6.385	-3.407	0.248	-1.512	-1.714	0.009
4	B	3	GLU	-1	-0.906	-0.955	2.081	-14.177	-11.435	4.810	-3.649	-3.904	-0.023
5	B	4	LEU	0	-0.003	0.006	3.682	0.623	1.210	0.009	-0.223	-0.372	0.000
6	B	5	SER	0	-0.003	-0.007	5.605	0.415	0.415	0.000	0.000	0.000	0.000
7	B	6	GLN	0	-0.042	-0.009	7.008	0.032	0.032	0.000	0.000	0.000	0.000
8	B	7	ALA	0	-0.015	0.002	7.750	0.196	0.196	0.000	0.000	0.000	0.000
9	B	8	LEU	0	-0.040	-0.021	9.382	0.207	0.207	0.000	0.000	0.000	0.000
10	B	9	ALA	0	-0.042	-0.018	11.453	0.119	0.119	0.000	0.000	0.000	0.000
11	B	10	SER	0	-0.011	-0.001	12.098	0.038	0.038	0.000	0.000	0.000	0.000
12	B	11	SER	0	-0.054	-0.046	12.746	0.037	0.037	0.000	0.000	0.000	0.000
13	B	12	PHE	0	0.006	0.008	14.418	-0.026	-0.026	0.000	0.000	0.000	0.000
14	B	13	SER	0	-0.006	-0.009	16.316	0.066	0.066	0.000	0.000	0.000	0.000
15	B	14	VAL	0	-0.008	0.010	20.075	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	15	SER	0	-0.016	-0.018	23.187	0.002	0.002	0.000	0.000	0.000	0.000
17	B	16	GLN	0	-0.068	-0.025	21.052	0.024	0.024	0.000	0.000	0.000	0.000
18	B	17	ASP	-1	-0.888	-0.947	24.062	-0.161	-0.161	0.000	0.000	0.000	0.000
19	B	18	LEU	0	-0.004	-0.012	24.391	-0.013	-0.013	0.000	0.000	0.000	0.000
20	B	19	ASN	0	-0.053	-0.052	24.566	0.006	0.006	0.000	0.000	0.000	0.000
21	B	20	SER	0	0.053	0.028	24.381	0.026	0.026	0.000	0.000	0.000	0.000
22	B	21	THR	0	-0.011	-0.009	25.085	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	22	ALA	0	-0.032	-0.012	24.894	0.016	0.016	0.000	0.000	0.000	0.000
24	B	23	ALA	0	-0.002	0.013	20.691	0.011	0.011	0.000	0.000	0.000	0.000
25	B	24	PRO	0	0.030	0.004	20.367	0.007	0.007	0.000	0.000	0.000	0.000
26	B	25	HIS	0	0.058	0.022	22.701	-0.029	-0.029	0.000	0.000	0.000	0.000
27	B	26	PRO	0	0.036	0.005	21.204	0.004	0.004	0.000	0.000	0.000	0.000
28	B	27	ARG	1	0.802	0.897	21.159	0.064	0.064	0.000	0.000	0.000	0.000
29	B	28	LEU	0	-0.045	-0.028	22.082	0.015	0.015	0.000	0.000	0.000	0.000
30	B	29	SER	0	-0.042	-0.001	17.455	0.023	0.023	0.000	0.000	0.000	0.000
31	B	30	GLN	0	0.007	-0.008	14.176	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	31	TYR	0	-0.046	-0.029	8.127	-0.042	-0.042	0.000	0.000	0.000	0.000
33	B	32	LYS	1	0.974	0.981	13.946	0.465	0.465	0.000	0.000	0.000	0.000
34	B	33	SER	0	0.036	0.014	15.078	-0.084	-0.084	0.000	0.000	0.000	0.000
35	B	34	LYS	1	0.942	0.982	16.277	0.606	0.606	0.000	0.000	0.000	0.000
36	B	35	TYR	0	0.005	-0.007	18.235	0.019	0.019	0.000	0.000	0.000	0.000
37	B	36	SER	0	0.017	0.017	20.348	0.036	0.036	0.000	0.000	0.000	0.000
38	B	37	SER	0	-0.007	-0.009	21.958	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	38	LEU	0	0.008	0.001	23.217	0.018	0.018	0.000	0.000	0.000	0.000
40	B	39	GLU	-1	-0.912	-0.934	26.098	-0.202	-0.202	0.000	0.000	0.000	0.000
41	B	40	GLN	0	-0.055	-0.061	29.090	0.004	0.004	0.000	0.000	0.000	0.000
42	B	41	SER	0	-0.012	-0.014	31.896	0.003	0.003	0.000	0.000	0.000	0.000
43	B	42	GLU	-1	-0.728	-0.823	33.555	-0.131	-0.131	0.000	0.000	0.000	0.000
44	B	43	ARG	1	0.784	0.838	29.067	0.180	0.180	0.000	0.000	0.000	0.000
45	B	44	ARG	1	0.857	0.903	33.435	0.114	0.114	0.000	0.000	0.000	0.000
46	B	45	ARG	1	0.835	0.894	37.056	0.125	0.125	0.000	0.000	0.000	0.000
47	B	46	ARG	1	0.901	0.954	36.656	0.132	0.132	0.000	0.000	0.000	0.000
48	B	47	LEU	0	0.007	-0.009	35.260	0.003	0.003	0.000	0.000	0.000	0.000
49	B	48	LEU	0	0.046	0.034	39.367	0.005	0.005	0.000	0.000	0.000	0.000
50	B	49	GLU	-1	-0.915	-0.960	42.390	-0.089	-0.089	0.000	0.000	0.000	0.000
51	B	50	LEU	0	-0.069	-0.046	39.027	0.004	0.004	0.000	0.000	0.000	0.000
52	B	51	GLN	0	0.023	0.017	41.377	0.006	0.006	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.870	0.946	44.848	0.086	0.086	0.000	0.000	0.000	0.000
54	B	53	SER	0	-0.049	-0.008	46.888	0.002	0.002	0.000	0.000	0.000	0.000
55	B	54	LYS	1	0.912	0.932	47.327	0.056	0.056	0.000	0.000	0.000	0.000
56	B	55	ARG	1	0.922	0.961	44.506	0.093	0.093	0.000	0.000	0.000	0.000
57	B	56	LEU	0	0.001	-0.013	42.573	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	57	ASP	-1	-0.835	-0.902	47.100	-0.053	-0.053	0.000	0.000	0.000	0.000
59	B	58	TYR	0	0.078	0.028	43.671	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	59	VAL	0	0.013	0.014	49.396	0.002	0.002	0.000	0.000	0.000	0.000
61	B	60	ASN	0	-0.058	-0.057	51.701	0.005	0.005	0.000	0.000	0.000	0.000
62	B	61	HIS	0	-0.046	-0.017	43.791	0.002	0.002	0.000	0.000	0.000	0.000
63	B	62	ALA	0	0.048	0.020	48.755	0.002	0.002	0.000	0.000	0.000	0.000
64	B	63	ARG	1	0.953	0.989	50.489	0.043	0.043	0.000	0.000	0.000	0.000
65	B	64	ARG	1	0.892	0.979	48.428	0.057	0.057	0.000	0.000	0.000	0.000
66	B	65	LEU	0	0.011	0.019	44.694	0.002	0.002	0.000	0.000	0.000	0.000
67	B	66	ALA	0	-0.056	-0.035	48.812	0.005	0.005	0.000	0.000	0.000	0.000
68	B	94	LEU	0	0.039	0.020	39.284	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	95	PRO	0	-0.039	-0.014	38.081	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	96	LYS	1	0.966	0.960	36.114	0.094	0.094	0.000	0.000	0.000	0.000
71	B	97	HIS	0	0.035	0.025	37.766	0.002	0.002	0.000	0.000	0.000	0.000
72	B	98	TYR	0	0.011	-0.010	41.990	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	99	ALA	0	-0.026	-0.005	36.241	0.002	0.002	0.000	0.000	0.000	0.000
74	B	100	ASN	0	-0.064	-0.046	33.922	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	101	GLN	0	0.076	0.039	36.777	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	102	LEU	0	-0.001	-0.005	38.084	0.001	0.001	0.000	0.000	0.000	0.000
77	B	103	MET	0	-0.054	0.024	37.459	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	104	LEU	0	-0.063	-0.053	32.812	0.008	0.008	0.000	0.000	0.000	0.000
79	B	105	SER	0	0.033	0.026	32.910	-0.004	-0.004	0.000	0.000	0.000	0.000
80	B	106	GLU	-1	-0.713	-0.786	29.457	-0.162	-0.162	0.000	0.000	0.000	0.000
81	B	107	TRP	0	0.018	-0.002	25.213	0.022	0.022	0.000	0.000	0.000	0.000
82	B	108	LEU	0	-0.037	-0.019	29.474	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	109	ILE	0	-0.055	-0.033	25.520	0.003	0.003	0.000	0.000	0.000	0.000
84	B	110	ASP	-1	-0.746	-0.846	29.562	-0.127	-0.127	0.000	0.000	0.000	0.000
85	B	111	VAL	0	0.002	0.006	31.569	0.003	0.003	0.000	0.000	0.000	0.000
86	B	112	PRO	0	-0.005	0.009	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	113	SER	0	0.041	0.009	37.915	0.005	0.005	0.000	0.000	0.000	0.000
88	B	114	ASP	-1	-0.894	-0.946	40.013	-0.073	-0.073	0.000	0.000	0.000	0.000
89	B	115	LEU	0	0.016	-0.003	38.689	0.003	0.003	0.000	0.000	0.000	0.000
90	B	116	GLY	0	0.029	0.008	41.774	0.003	0.003	0.000	0.000	0.000	0.000
91	B	117	GLN	0	-0.006	-0.008	44.943	0.004	0.004	0.000	0.000	0.000	0.000
92	B	118	GLU	-1	-0.864	-0.911	43.979	-0.059	-0.059	0.000	0.000	0.000	0.000
93	B	119	TRP	0	-0.045	-0.009	37.458	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	120	ILE	0	-0.063	-0.045	43.369	0.004	0.004	0.000	0.000	0.000	0.000
95	B	121	VAL	0	0.003	-0.003	40.293	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	122	VAL	0	0.006	0.007	41.758	0.004	0.004	0.000	0.000	0.000	0.000
97	B	123	VAL	0	0.007	0.013	41.106	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	124	CYS	0	-0.053	-0.029	38.800	0.000	0.000	0.000	0.000	0.000	0.000
99	B	125	PRO	0	0.006	0.009	40.418	0.003	0.003	0.000	0.000	0.000	0.000
100	B	126	VAL	0	0.048	0.026	37.271	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	127	GLY	0	0.014	-0.002	38.234	0.002	0.002	0.000	0.000	0.000	0.000
102	B	128	LYS	1	0.787	0.877	37.712	-0.010	-0.010	0.000	0.000	0.000	0.000
103	B	129	ARG	1	0.821	0.907	36.731	0.050	0.050	0.000	0.000	0.000	0.000
104	B	130	ALA	0	0.000	-0.012	39.119	0.001	0.001	0.000	0.000	0.000	0.000
105	B	131	LEU	0	-0.006	0.021	41.856	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	132	ILE	0	-0.023	-0.010	43.434	0.003	0.003	0.000	0.000	0.000	0.000
107	B	133	VAL	0	0.012	0.001	47.058	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	134	ALA	0	-0.004	0.018	49.641	0.002	0.002	0.000	0.000	0.000	0.000
109	B	135	SER	0	-0.001	-0.027	53.144	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	136	ARG	1	0.916	0.946	54.623	0.028	0.028	0.000	0.000	0.000	0.000
111	B	137	GLY	0	0.012	0.003	58.055	0.001	0.001	0.000	0.000	0.000	0.000
112	B	138	SER	0	-0.116	-0.043	54.639	0.002	0.002	0.000	0.000	0.000	0.000
113	B	139	THR	0	0.031	-0.020	50.946	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	140	SER	0	-0.013	0.018	48.231	0.001	0.001	0.000	0.000	0.000	0.000
115	B	141	ALA	0	0.034	0.030	44.846	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	142	TYR	0	-0.010	-0.021	41.653	0.002	0.002	0.000	0.000	0.000	0.000
117	B	143	THR	0	0.077	0.051	36.892	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	144	LYS	1	0.999	0.994	31.883	0.060	0.060	0.000	0.000	0.000	0.000
119	B	145	SER	0	0.026	0.006	33.465	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	146	GLY	0	0.003	0.008	35.650	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	147	TYR	0	-0.040	-0.010	38.035	0.002	0.002	0.000	0.000	0.000	0.000
122	B	148	CYS	0	-0.011	0.020	39.746	0.001	0.001	0.000	0.000	0.000	0.000
123	B	149	VAL	0	0.013	0.014	40.845	0.003	0.003	0.000	0.000	0.000	0.000
124	B	150	ASN	0	0.002	-0.017	43.552	0.003	0.003	0.000	0.000	0.000	0.000
125	B	151	ARG	1	0.903	0.910	47.279	0.017	0.017	0.000	0.000	0.000	0.000
126	B	152	PHE	0	-0.038	-0.011	48.624	0.002	0.002	0.000	0.000	0.000	0.000
127	B	153	SER	0	-0.014	-0.016	53.422	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	154	SER	0	0.030	-0.001	54.362	0.000	0.000	0.000	0.000	0.000	0.000
129	B	155	LEU	0	-0.005	0.021	56.531	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	156	LEU	0	0.040	0.011	52.478	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	157	PRO	0	-0.018	-0.008	56.830	0.000	0.000	0.000	0.000	0.000	0.000
132	B	158	GLY	0	0.050	0.046	57.012	0.000	0.000	0.000	0.000	0.000	0.000
133	B	159	GLY	0	-0.024	-0.017	56.212	0.000	0.000	0.000	0.000	0.000	0.000
134	B	160	ASN	0	-0.023	-0.009	56.896	0.002	0.002	0.000	0.000	0.000	0.000
135	B	161	ARG	1	0.976	0.986	60.203	0.007	0.007	0.000	0.000	0.000	0.000
136	B	162	ARG	1	0.892	0.938	62.847	0.008	0.008	0.000	0.000	0.000	0.000
137	B	163	ASN	0	0.018	0.016	61.254	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	164	SER	0	0.025	0.021	60.825	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	165	THR	0	0.020	-0.024	61.446	0.001	0.001	0.000	0.000	0.000	0.000
140	B	166	ALA	0	-0.047	-0.022	61.405	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	167	LYS	1	0.868	0.933	58.412	0.032	0.032	0.000	0.000	0.000	0.000
142	B	168	ASP	-1	-0.763	-0.861	59.511	-0.025	-0.025	0.000	0.000	0.000	0.000
143	B	169	TYR	0	-0.003	-0.001	53.761	0.001	0.001	0.000	0.000	0.000	0.000
144	B	170	THR	0	-0.019	0.000	53.436	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	171	ILE	0	-0.039	-0.036	47.228	0.001	0.001	0.000	0.000	0.000	0.000
146	B	172	LEU	0	0.042	0.017	48.140	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	173	ASP	-1	-0.741	-0.836	41.931	-0.049	-0.049	0.000	0.000	0.000	0.000
148	B	174	CYS	0	-0.020	0.001	43.819	0.002	0.002	0.000	0.000	0.000	0.000
149	B	175	ILE	0	0.044	0.026	39.541	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	176	TYR	0	-0.035	-0.021	42.152	0.003	0.003	0.000	0.000	0.000	0.000
151	B	177	ASN	0	0.067	0.026	42.321	0.003	0.003	0.000	0.000	0.000	0.000
152	B	178	GLU	-1	-0.829	-0.915	41.288	0.011	0.011	0.000	0.000	0.000	0.000
153	B	179	VAL	0	0.013	0.010	44.340	0.001	0.001	0.000	0.000	0.000	0.000
154	B	180	ASN	0	0.016	0.020	46.582	0.003	0.003	0.000	0.000	0.000	0.000
155	B	181	GLN	0	-0.008	0.006	48.265	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	182	THR	0	-0.010	-0.013	48.115	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	183	TYR	0	0.012	-0.002	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	184	TYR	0	0.035	0.019	45.144	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	185	VAL	0	0.020	-0.030	45.697	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	186	LEU	0	-0.018	-0.006	40.431	0.001	0.001	0.000	0.000	0.000	0.000
161	B	187	ASP	-1	-0.753	-0.890	44.297	-0.052	-0.052	0.000	0.000	0.000	0.000
162	B	188	VAL	0	-0.034	-0.017	46.381	0.003	0.003	0.000	0.000	0.000	0.000
163	B	189	MET	0	-0.025	0.013	44.930	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	190	CYS	0	-0.062	-0.033	48.602	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	191	TRP	0	0.028	0.018	52.014	0.001	0.001	0.000	0.000	0.000	0.000
166	B	192	ARG	1	0.894	0.956	55.254	0.020	0.020	0.000	0.000	0.000	0.000
167	B	193	GLY	0	0.002	-0.002	56.568	0.000	0.000	0.000	0.000	0.000	0.000
168	B	194	HIS	0	-0.113	-0.058	56.490	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	195	PRO	0	-0.003	-0.009	51.619	0.000	0.000	0.000	0.000	0.000	0.000
170	B	196	PHE	0	0.047	-0.005	50.769	0.000	0.000	0.000	0.000	0.000	0.000
171	B	197	TYR	0	-0.008	-0.008	44.356	0.000	0.000	0.000	0.000	0.000	0.000
172	B	198	ASP	-1	-0.845	-0.905	46.946	-0.058	-0.058	0.000	0.000	0.000	0.000
173	B	199	CYS	0	-0.052	-0.004	49.180	0.001	0.001	0.000	0.000	0.000	0.000
174	B	200	GLN	0	-0.022	-0.025	47.619	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	201	THR	0	0.029	0.019	44.515	0.003	0.003	0.000	0.000	0.000	0.000
176	B	202	ASP	-1	-0.834	-0.901	47.066	-0.047	-0.047	0.000	0.000	0.000	0.000
177	B	203	PHE	0	0.005	0.001	49.866	0.003	0.003	0.000	0.000	0.000	0.000
178	B	204	ARG	1	0.810	0.900	44.881	0.058	0.058	0.000	0.000	0.000	0.000
179	B	205	PHE	0	-0.005	-0.015	43.966	0.003	0.003	0.000	0.000	0.000	0.000
180	B	206	TYR	0	0.003	0.007	50.198	0.003	0.003	0.000	0.000	0.000	0.000
181	B	207	TRP	0	0.009	-0.012	53.511	0.003	0.003	0.000	0.000	0.000	0.000
182	B	208	MET	0	-0.044	-0.007	49.062	0.002	0.002	0.000	0.000	0.000	0.000
183	B	209	HIS	0	-0.045	-0.026	49.886	0.004	0.004	0.000	0.000	0.000	0.000
184	B	210	SER	0	-0.039	0.000	54.722	0.002	0.002	0.000	0.000	0.000	0.000
185	B	211	LYS	1	0.785	0.855	56.301	0.026	0.026	0.000	0.000	0.000	0.000
186	B	212	LEU	0	-0.030	-0.006	52.028	0.001	0.001	0.000	0.000	0.000	0.000
187	B	213	PRO	0	-0.016	-0.014	56.762	0.001	0.001	0.000	0.000	0.000	0.000
188	B	214	GLU	-1	-0.870	-0.897	59.576	-0.021	-0.021	0.000	0.000	0.000	0.000
189	B	215	GLU	-1	-0.813	-0.914	59.752	-0.019	-0.019	0.000	0.000	0.000	0.000
190	B	216	GLU	-1	-0.884	-0.937	61.230	-0.008	-0.008	0.000	0.000	0.000	0.000
191	B	217	GLY	0	0.059	0.031	61.095	0.000	0.000	0.000	0.000	0.000	0.000
192	B	218	LEU	0	0.043	0.028	55.435	0.001	0.001	0.000	0.000	0.000	0.000
193	B	219	GLY	0	-0.071	-0.029	55.322	0.001	0.001	0.000	0.000	0.000	0.000
194	B	220	GLU	-1	-0.905	-0.962	56.399	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	221	LYS	1	0.866	0.925	53.806	-0.007	-0.007	0.000	0.000	0.000	0.000
196	B	222	THR	0	0.012	0.015	58.377	0.001	0.001	0.000	0.000	0.000	0.000
197	B	223	LYS	1	0.963	0.970	59.459	-0.002	-0.002	0.000	0.000	0.000	0.000
198	B	224	LEU	0	-0.013	-0.005	59.957	0.000	0.000	0.000	0.000	0.000	0.000
199	B	225	ASN	0	0.040	0.039	55.959	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	226	PRO	0	0.007	0.006	54.185	0.001	0.001	0.000	0.000	0.000	0.000
201	B	227	PHE	0	-0.039	-0.018	49.818	0.001	0.001	0.000	0.000	0.000	0.000
202	B	228	LYS	1	0.884	0.964	52.312	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	229	PHE	0	0.004	-0.015	49.611	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	230	VAL	0	0.019	0.028	50.642	0.000	0.000	0.000	0.000	0.000	0.000
205	B	231	GLY	0	0.033	0.030	49.784	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	232	LEU	0	-0.038	-0.019	43.808	0.002	0.002	0.000	0.000	0.000	0.000
207	B	233	LYS	1	0.963	0.982	47.969	0.012	0.012	0.000	0.000	0.000	0.000
208	B	234	ASN	0	0.010	0.009	46.310	0.000	0.000	0.000	0.000	0.000	0.000
209	B	235	PHE	0	0.012	-0.006	45.736	0.002	0.002	0.000	0.000	0.000	0.000
210	B	236	PRO	0	0.046	0.015	46.017	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	237	CYS	0	-0.025	0.017	42.307	0.002	0.002	0.000	0.000	0.000	0.000
212	B	238	THR	0	0.013	0.000	43.555	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	239	PRO	0	0.052	0.015	43.672	0.001	0.001	0.000	0.000	0.000	0.000
214	B	240	GLU	-1	-0.796	-0.893	44.776	-0.030	-0.030	0.000	0.000	0.000	0.000
215	B	241	SER	0	-0.017	-0.002	46.945	0.003	0.003	0.000	0.000	0.000	0.000
216	B	242	LEU	0	-0.039	-0.019	40.551	0.001	0.001	0.000	0.000	0.000	0.000
217	B	243	CYS	0	-0.036	-0.028	44.197	0.003	0.003	0.000	0.000	0.000	0.000
218	B	244	ASP	-1	-0.872	-0.928	45.294	-0.013	-0.013	0.000	0.000	0.000	0.000
219	B	245	VAL	0	-0.042	-0.032	43.617	0.002	0.002	0.000	0.000	0.000	0.000
220	B	246	LEU	0	-0.078	-0.043	39.939	0.002	0.002	0.000	0.000	0.000	0.000
221	B	247	SER	0	-0.034	-0.017	43.712	0.004	0.004	0.000	0.000	0.000	0.000
222	B	248	MET	0	-0.104	-0.026	46.796	0.001	0.001	0.000	0.000	0.000	0.000
223	B	249	ASP	-1	-0.879	-0.923	46.978	0.005	0.005	0.000	0.000	0.000	0.000
224	B	250	PHE	0	-0.011	-0.026	45.521	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	251	PRO	0	-0.029	0.002	47.823	0.002	0.002	0.000	0.000	0.000	0.000
226	B	252	PHE	0	-0.078	-0.066	43.100	0.001	0.001	0.000	0.000	0.000	0.000
227	B	253	GLU	-1	-0.873	-0.927	38.858	0.020	0.020	0.000	0.000	0.000	0.000
228	B	254	VAL	0	-0.004	-0.016	39.360	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	255	ASP	-1	-0.827	-0.893	35.010	-0.011	-0.011	0.000	0.000	0.000	0.000
230	B	256	GLY	0	-0.021	-0.035	35.717	0.000	0.000	0.000	0.000	0.000	0.000
231	B	257	LEU	0	-0.010	0.017	36.270	0.001	0.001	0.000	0.000	0.000	0.000
232	B	258	LEU	0	-0.007	-0.010	36.094	-0.006	-0.006	0.000	0.000	0.000	0.000
233	B	259	PHE	0	0.014	-0.005	36.541	0.003	0.003	0.000	0.000	0.000	0.000
234	B	260	TYR	0	0.045	0.014	38.479	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	261	HIS	0	0.066	0.044	40.559	0.004	0.004	0.000	0.000	0.000	0.000
236	B	262	LYS	1	0.892	0.922	42.237	0.050	0.050	0.000	0.000	0.000	0.000
237	B	263	GLN	0	-0.028	-0.036	45.274	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	264	THR	0	-0.022	0.007	41.015	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	265	HIS	0	-0.030	-0.022	43.610	0.003	0.003	0.000	0.000	0.000	0.000
240	B	266	TYR	0	-0.026	-0.043	41.811	-0.004	-0.004	0.000	0.000	0.000	0.000
241	B	267	SER	0	0.001	-0.040	39.307	0.000	0.000	0.000	0.000	0.000	0.000
242	B	268	PRO	0	-0.049	-0.008	38.901	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	269	GLY	0	0.027	0.014	34.693	-0.005	-0.005	0.000	0.000	0.000	0.000
244	B	270	SER	0	-0.004	0.017	29.817	0.011	0.011	0.000	0.000	0.000	0.000
245	B	271	THR	0	0.027	-0.001	32.855	-0.005	-0.005	0.000	0.000	0.000	0.000
246	B	272	PRO	0	0.042	0.028	32.144	0.005	0.005	0.000	0.000	0.000	0.000
247	B	273	LEU	0	-0.040	-0.018	33.778	0.004	0.004	0.000	0.000	0.000	0.000
248	B	274	VAL	0	-0.001	0.002	36.014	0.007	0.007	0.000	0.000	0.000	0.000
249	B	275	GLY	0	-0.003	0.010	33.706	-0.008	-0.008	0.000	0.000	0.000	0.000
250	B	276	TRP	0	-0.036	0.000	30.659	0.008	0.008	0.000	0.000	0.000	0.000
251	B	277	LEU	0	0.038	0.014	31.094	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	278	ARG	1	0.844	0.896	30.624	0.012	0.012	0.000	0.000	0.000	0.000
253	B	279	PRO	0	0.091	0.035	33.316	-0.003	-0.003	0.000	0.000	0.000	0.000
254	B	280	TYR	0	0.011	-0.001	27.509	-0.002	-0.002	0.000	0.000	0.000	0.000
255	B	281	MET	0	-0.036	0.008	27.920	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	282	VAL	0	-0.014	-0.002	32.192	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	283	SER	0	0.009	0.019	35.083	-0.003	-0.003	0.000	0.000	0.000	0.000
258	B	284	ASP	-1	-0.834	-0.914	29.624	-0.041	-0.041	0.000	0.000	0.000	0.000
259	B	285	VAL	0	-0.061	-0.032	30.394	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	286	LEU	0	-0.035	-0.022	32.179	-0.007	-0.007	0.000	0.000	0.000	0.000
261	B	287	GLY	0	0.003	0.024	35.049	0.000	0.000	0.000	0.000	0.000	0.000
262	B	288	VAL	0	-0.051	-0.014	36.573	0.001	0.001	0.000	0.000	0.000	0.000
263	B	289	ALA	0	0.003	-0.015	38.884	0.003	0.003	0.000	0.000	0.000	0.000
264	B	290	VAL	0	0.028	-0.002	38.478	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	291	PRO	0	-0.008	0.024	41.652	0.002	0.002	0.000	0.000	0.000	0.000
266	B	292	ALA	0	-0.002	-0.012	42.193	0.001	0.001	0.000	0.000	0.000	0.000
267	B	293	GLY	0	0.000	0.005	39.423	-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)