FMO DATABASE

FMODB ID: QNY6Y

Calculation Name: 5KDO-B-Xray372

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

ligand 3-letter code: GDP

PDB ID: 5KDO

Chain ID: B

ChEMBL ID:

UniProt ID: P62871

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:

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5201784.827463
FMO2-HF: Nuclear repulsion	5067376.23231
FMO2-HF: Total energy	-134408.595153
FMO2-MP2: Total energy	-134789.180537

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:2:SER)

Summations of interaction energy for fragment #1(B:2: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.
-11.577	-43.42	68.782	-22.18	-14.757	-0.057

Interaction energy analysis for fragmet #1(B:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.012

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	4	LEU	0	-0.019	-0.022	1.993	-9.323	-9.719	9.326	-4.137	-4.792	0.032
4	B	5	ASP	-1	-0.882	-0.937	1.563	-4.433	-36.417	59.444	-17.895	-9.564	-0.089
5	B	6	GLN	0	-0.033	-0.022	3.689	0.359	0.896	0.012	-0.148	-0.401	0.000
6	B	7	LEU	0	0.063	0.039	5.972	0.407	0.407	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.949	0.984	6.815	1.600	1.600	0.000	0.000	0.000	0.000
8	B	9	GLN	0	-0.017	-0.013	8.146	-0.081	-0.081	0.000	0.000	0.000	0.000
9	B	10	GLU	-1	-0.910	-0.949	9.792	-0.205	-0.205	0.000	0.000	0.000	0.000
10	B	11	ALA	0	0.008	0.001	11.620	0.117	0.117	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.946	-0.984	12.668	-0.399	-0.399	0.000	0.000	0.000	0.000
12	B	13	GLN	0	-0.002	0.008	13.930	0.065	0.065	0.000	0.000	0.000	0.000
13	B	14	LEU	0	0.018	0.007	15.726	0.067	0.067	0.000	0.000	0.000	0.000
14	B	15	LYS	1	0.919	0.960	15.902	0.350	0.350	0.000	0.000	0.000	0.000
15	B	16	ASN	0	-0.007	-0.004	17.528	0.059	0.059	0.000	0.000	0.000	0.000
16	B	17	GLN	0	0.009	0.010	18.929	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.004	0.002	21.297	0.026	0.026	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.929	0.966	23.093	0.240	0.240	0.000	0.000	0.000	0.000
19	B	20	ASP	-1	-0.901	-0.954	23.415	-0.217	-0.217	0.000	0.000	0.000	0.000
20	B	21	ALA	0	-0.031	-0.021	25.969	0.016	0.016	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.811	0.897	25.714	0.144	0.144	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.957	0.986	28.860	0.137	0.137	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.045	-0.024	30.211	0.008	0.008	0.000	0.000	0.000	0.000
24	B	25	CYS	0	-0.040	-0.016	32.102	0.010	0.010	0.000	0.000	0.000	0.000
25	B	26	ALA	0	-0.042	-0.001	33.945	0.006	0.006	0.000	0.000	0.000	0.000
26	B	27	ASP	-1	-0.948	-0.977	35.538	-0.078	-0.078	0.000	0.000	0.000	0.000
27	B	28	ALA	0	-0.036	-0.018	38.676	0.003	0.003	0.000	0.000	0.000	0.000
28	B	29	THR	0	0.001	0.002	38.419	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	30	LEU	0	0.050	0.009	40.486	0.004	0.004	0.000	0.000	0.000	0.000
30	B	31	SER	0	0.026	0.009	42.372	0.003	0.003	0.000	0.000	0.000	0.000
31	B	32	GLN	0	0.029	0.003	42.382	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	33	ILE	0	-0.027	0.003	44.153	0.004	0.004	0.000	0.000	0.000	0.000
33	B	34	THR	0	-0.026	-0.026	46.663	0.003	0.003	0.000	0.000	0.000	0.000
34	B	35	ASN	0	-0.008	0.007	48.762	0.002	0.002	0.000	0.000	0.000	0.000
35	B	36	ASN	0	-0.032	-0.021	50.297	0.001	0.001	0.000	0.000	0.000	0.000
36	B	37	ILE	0	-0.051	-0.014	51.267	0.002	0.002	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.857	-0.924	53.829	-0.037	-0.037	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.020	-0.021	53.509	0.000	0.000	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.025	-0.006	52.693	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	GLY	0	-0.005	0.013	55.328	0.002	0.002	0.000	0.000	0.000	0.000
41	B	42	ARG	1	0.948	0.957	55.562	0.035	0.035	0.000	0.000	0.000	0.000
42	B	43	ILE	0	0.022	0.018	53.355	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.010	-0.019	55.544	0.000	0.000	0.000	0.000	0.000	0.000
44	B	45	MET	0	-0.023	0.011	54.251	0.001	0.001	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.953	0.966	57.751	0.023	0.023	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.012	0.006	57.130	0.000	0.000	0.000	0.000	0.000	0.000
47	B	48	ARG	1	0.865	0.932	59.011	0.023	0.023	0.000	0.000	0.000	0.000
48	B	49	ARG	1	0.851	0.919	58.861	0.018	0.018	0.000	0.000	0.000	0.000
49	B	50	THR	0	-0.003	-0.005	57.340	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	51	LEU	0	-0.017	0.004	54.303	0.001	0.001	0.000	0.000	0.000	0.000
51	B	52	ARG	1	1.029	1.009	55.618	0.016	0.016	0.000	0.000	0.000	0.000
52	B	53	GLY	0	-0.015	-0.031	56.259	0.001	0.001	0.000	0.000	0.000	0.000
53	B	54	HIS	0	0.025	0.050	50.700	0.000	0.000	0.000	0.000	0.000	0.000
54	B	55	LEU	0	-0.024	-0.009	52.548	0.000	0.000	0.000	0.000	0.000	0.000
55	B	56	ALA	0	0.008	0.002	48.046	0.000	0.000	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.918	0.975	43.156	0.027	0.027	0.000	0.000	0.000	0.000
57	B	58	ILE	0	-0.012	-0.005	46.389	0.002	0.002	0.000	0.000	0.000	0.000
58	B	59	TYR	0	-0.025	0.001	39.599	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	60	ALA	0	0.042	0.026	41.789	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	61	MET	0	-0.038	-0.024	43.785	0.002	0.002	0.000	0.000	0.000	0.000
61	B	62	HIS	0	0.058	0.033	45.362	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	63	TRP	0	-0.020	-0.022	47.251	0.002	0.002	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.041	0.022	49.583	0.000	0.000	0.000	0.000	0.000	0.000
64	B	65	THR	0	0.016	-0.002	50.418	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	66	ASP	-1	-0.852	-0.910	52.750	-0.013	-0.013	0.000	0.000	0.000	0.000
66	B	67	SER	0	-0.050	-0.020	54.712	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	68	ARG	1	0.822	0.907	55.776	0.012	0.012	0.000	0.000	0.000	0.000
68	B	69	LEU	0	0.006	-0.002	55.489	0.000	0.000	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.006	0.009	51.179	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	71	VAL	0	-0.005	-0.003	47.778	0.001	0.001	0.000	0.000	0.000	0.000
71	B	72	SER	0	0.005	-0.016	48.184	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	73	ALA	0	0.034	0.013	44.615	0.002	0.002	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.019	0.014	45.953	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	75	GLN	0	0.000	0.005	39.828	0.001	0.001	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.818	-0.915	45.559	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	77	GLY	0	0.005	-0.006	47.179	0.001	0.001	0.000	0.000	0.000	0.000
77	B	78	LYS	1	0.864	0.950	48.192	0.008	0.008	0.000	0.000	0.000	0.000
78	B	79	LEU	0	0.060	0.029	46.298	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	80	ILE	0	-0.066	-0.017	49.860	0.001	0.001	0.000	0.000	0.000	0.000
80	B	81	ILE	0	0.017	0.021	52.168	-0.001	-0.001	0.000	0.000	0.000	0.000
81	B	82	TRP	0	-0.018	-0.036	52.664	0.001	0.001	0.000	0.000	0.000	0.000
82	B	83	ASP	-1	-0.725	-0.848	56.695	-0.013	-0.013	0.000	0.000	0.000	0.000
83	B	84	SER	0	-0.038	-0.034	56.714	0.000	0.000	0.000	0.000	0.000	0.000
84	B	85	TYR	0	0.004	-0.004	58.775	0.000	0.000	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.018	-0.012	62.245	0.000	0.000	0.000	0.000	0.000	0.000
86	B	87	THR	0	-0.077	-0.032	60.313	0.000	0.000	0.000	0.000	0.000	0.000
87	B	88	ASN	0	0.000	0.012	61.020	0.000	0.000	0.000	0.000	0.000	0.000
88	B	89	LYS	1	0.878	0.928	57.635	0.012	0.012	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.035	-0.014	57.977	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	HIS	0	0.042	0.014	55.436	0.001	0.001	0.000	0.000	0.000	0.000
91	B	92	ALA	0	0.003	-0.003	54.583	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	93	ILE	0	-0.010	-0.004	50.354	0.001	0.001	0.000	0.000	0.000	0.000
93	B	94	PRO	0	-0.079	-0.039	51.259	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	95	LEU	0	0.035	0.011	45.124	0.001	0.001	0.000	0.000	0.000	0.000
95	B	96	ARG	1	0.908	0.944	45.583	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.032	0.022	40.683	0.000	0.000	0.000	0.000	0.000	0.000
97	B	98	SER	0	0.001	-0.006	43.914	0.000	0.000	0.000	0.000	0.000	0.000
98	B	99	TRP	0	0.004	0.015	39.482	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	100	VAL	0	-0.014	-0.005	39.632	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	101	MET	0	-0.032	-0.031	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	102	THR	0	0.027	0.025	38.127	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	103	CYS	0	-0.072	-0.030	40.528	0.002	0.002	0.000	0.000	0.000	0.000
103	B	104	ALA	0	-0.008	0.002	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	105	TYR	0	-0.008	-0.019	44.636	0.002	0.002	0.000	0.000	0.000	0.000
105	B	106	ALA	0	0.000	0.010	47.108	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	107	PRO	0	0.040	0.009	46.669	0.000	0.000	0.000	0.000	0.000	0.000
107	B	108	SER	0	-0.044	-0.051	49.736	0.000	0.000	0.000	0.000	0.000	0.000
108	B	109	GLY	0	0.005	0.010	51.687	0.000	0.000	0.000	0.000	0.000	0.000
109	B	110	ASN	0	-0.099	-0.074	52.451	0.000	0.000	0.000	0.000	0.000	0.000
110	B	111	TYR	0	0.017	0.008	48.419	0.002	0.002	0.000	0.000	0.000	0.000
111	B	112	VAL	0	-0.006	0.005	47.782	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	113	ALA	0	0.014	0.008	42.719	0.002	0.002	0.000	0.000	0.000	0.000
113	B	114	CYS	0	-0.069	-0.035	42.286	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	115	GLY	0	0.105	0.056	39.270	0.003	0.003	0.000	0.000	0.000	0.000
115	B	116	GLY	0	0.027	0.016	37.248	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	117	LEU	0	0.019	0.008	34.413	0.001	0.001	0.000	0.000	0.000	0.000
117	B	118	ASP	-1	-0.890	-0.949	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	119	ASN	0	-0.009	0.005	31.413	0.000	0.000	0.000	0.000	0.000	0.000
119	B	120	ILE	0	-0.052	-0.004	34.709	0.003	0.003	0.000	0.000	0.000	0.000
120	B	121	CYS	0	-0.023	0.008	37.641	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	122	SER	0	0.028	0.011	39.373	0.003	0.003	0.000	0.000	0.000	0.000
122	B	123	ILE	0	0.002	-0.003	42.523	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	124	TYR	0	0.003	-0.019	45.463	0.002	0.002	0.000	0.000	0.000	0.000
124	B	125	ASN	0	0.058	0.034	49.298	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	126	LEU	0	-0.028	-0.019	52.217	0.000	0.000	0.000	0.000	0.000	0.000
126	B	127	LYS	1	0.874	0.943	54.816	0.005	0.005	0.000	0.000	0.000	0.000
127	B	128	THR	0	0.026	0.025	55.504	0.001	0.001	0.000	0.000	0.000	0.000
128	B	129	ARG	1	0.804	0.857	58.307	0.000	0.000	0.000	0.000	0.000	0.000
129	B	130	GLU	-1	-0.771	-0.851	62.131	0.000	0.000	0.000	0.000	0.000	0.000
130	B	131	GLY	0	-0.055	-0.019	59.982	0.000	0.000	0.000	0.000	0.000	0.000
131	B	132	ASN	0	0.031	0.008	57.107	0.000	0.000	0.000	0.000	0.000	0.000
132	B	133	VAL	0	0.044	0.032	53.034	0.001	0.001	0.000	0.000	0.000	0.000
133	B	134	ARG	1	0.839	0.914	53.105	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	135	VAL	0	-0.005	-0.004	46.616	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.052	-0.024	48.413	0.002	0.002	0.000	0.000	0.000	0.000
136	B	137	ARG	1	0.925	0.959	42.861	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.876	-0.928	41.623	0.006	0.006	0.000	0.000	0.000	0.000
138	B	139	LEU	0	-0.036	-0.009	38.158	0.002	0.002	0.000	0.000	0.000	0.000
139	B	140	ALA	0	0.039	0.009	36.280	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	141	GLY	0	0.021	-0.006	32.662	0.003	0.003	0.000	0.000	0.000	0.000
141	B	142	HIS	0	0.003	0.030	29.500	0.001	0.001	0.000	0.000	0.000	0.000
142	B	143	THR	0	-0.062	-0.035	26.607	0.001	0.001	0.000	0.000	0.000	0.000
143	B	144	GLY	0	0.017	0.004	28.297	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	145	TYR	0	-0.032	-0.031	29.287	0.004	0.004	0.000	0.000	0.000	0.000
145	B	146	LEU	0	-0.025	-0.001	32.024	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.012	-0.049	31.935	0.000	0.000	0.000	0.000	0.000	0.000
147	B	148	CYS	0	-0.014	-0.004	34.809	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	149	CYS	0	-0.030	-0.002	36.235	0.003	0.003	0.000	0.000	0.000	0.000
149	B	150	ARG	1	0.909	0.950	38.646	0.021	0.021	0.000	0.000	0.000	0.000
150	B	151	PHE	0	-0.011	0.006	40.466	0.001	0.001	0.000	0.000	0.000	0.000
151	B	152	LEU	0	-0.007	0.000	39.244	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.839	-0.940	43.298	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	154	ASP	-1	-0.801	-0.873	45.831	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	155	ASN	0	-0.049	-0.012	45.748	0.002	0.002	0.000	0.000	0.000	0.000
155	B	156	GLN	0	0.025	0.023	40.482	0.003	0.003	0.000	0.000	0.000	0.000
156	B	157	ILE	0	-0.029	-0.019	39.207	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	158	VAL	0	0.038	0.025	34.551	0.003	0.003	0.000	0.000	0.000	0.000
158	B	159	THR	0	-0.045	-0.047	33.464	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	160	SER	0	0.033	0.004	31.431	0.001	0.001	0.000	0.000	0.000	0.000
160	B	161	SER	0	0.008	0.011	29.448	0.001	0.001	0.000	0.000	0.000	0.000
161	B	162	GLY	0	0.068	0.021	28.328	-0.005	-0.005	0.000	0.000	0.000	0.000
162	B	163	ASP	-1	-0.764	-0.854	25.573	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.082	-0.041	21.964	0.006	0.006	0.000	0.000	0.000	0.000
164	B	165	THR	0	-0.075	-0.047	24.382	0.000	0.000	0.000	0.000	0.000	0.000
165	B	166	CYS	0	-0.006	-0.014	26.636	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	167	ALA	0	0.009	0.018	29.513	0.006	0.006	0.000	0.000	0.000	0.000
167	B	168	LEU	0	0.007	0.006	32.169	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	169	TRP	0	-0.041	-0.034	34.013	0.006	0.006	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.816	-0.905	37.805	0.011	0.011	0.000	0.000	0.000	0.000
170	B	171	ILE	0	-0.026	-0.032	40.827	0.001	0.001	0.000	0.000	0.000	0.000
171	B	172	GLU	-1	-0.975	-0.976	43.163	0.014	0.014	0.000	0.000	0.000	0.000
172	B	173	THR	0	-0.022	-0.032	41.346	0.002	0.002	0.000	0.000	0.000	0.000
173	B	174	GLY	0	-0.062	-0.036	40.842	0.002	0.002	0.000	0.000	0.000	0.000
174	B	175	GLN	0	-0.008	0.009	36.283	0.003	0.003	0.000	0.000	0.000	0.000
175	B	176	GLN	0	-0.012	-0.006	29.896	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	177	THR	0	-0.039	-0.013	34.195	0.004	0.004	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.013	-0.014	30.894	0.003	0.003	0.000	0.000	0.000	0.000
178	B	179	THR	0	0.000	0.004	26.700	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	180	PHE	0	-0.033	-0.012	27.494	0.003	0.003	0.000	0.000	0.000	0.000
180	B	181	THR	0	0.049	0.014	22.217	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	182	GLY	0	0.013	-0.017	20.900	0.001	0.001	0.000	0.000	0.000	0.000
182	B	183	HIS	0	-0.054	-0.009	20.762	-0.007	-0.007	0.000	0.000	0.000	0.000
183	B	184	THR	0	-0.041	-0.022	17.395	0.003	0.003	0.000	0.000	0.000	0.000
184	B	185	GLY	0	0.039	0.020	20.143	-0.010	-0.010	0.000	0.000	0.000	0.000
185	B	186	ASP	-1	-0.837	-0.889	23.019	-0.045	-0.045	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.009	0.002	26.406	-0.007	-0.007	0.000	0.000	0.000	0.000
187	B	188	MET	0	0.000	0.045	28.667	0.007	0.007	0.000	0.000	0.000	0.000
188	B	189	SER	0	0.023	0.004	31.984	0.004	0.004	0.000	0.000	0.000	0.000
189	B	190	LEU	0	-0.009	-0.016	33.022	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.016	-0.007	35.171	0.001	0.001	0.000	0.000	0.000	0.000
191	B	192	LEU	0	0.004	-0.003	37.270	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.029	0.014	38.957	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	194	PRO	0	0.010	0.003	40.566	0.003	0.003	0.000	0.000	0.000	0.000
194	B	195	ASP	-1	-0.836	-0.912	41.689	-0.022	-0.022	0.000	0.000	0.000	0.000
195	B	196	THR	0	-0.095	-0.054	41.053	0.003	0.003	0.000	0.000	0.000	0.000
196	B	197	ARG	1	0.886	0.942	39.326	0.020	0.020	0.000	0.000	0.000	0.000
197	B	198	LEU	0	0.007	0.007	34.635	0.001	0.001	0.000	0.000	0.000	0.000
198	B	199	PHE	0	-0.010	-0.006	31.623	0.000	0.000	0.000	0.000	0.000	0.000
199	B	200	VAL	0	-0.002	0.010	32.657	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	201	SER	0	0.012	-0.013	28.749	0.006	0.006	0.000	0.000	0.000	0.000
201	B	202	GLY	0	0.002	-0.001	29.987	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	203	ALA	0	0.006	0.007	25.961	0.008	0.008	0.000	0.000	0.000	0.000
203	B	204	CYS	0	0.031	0.010	25.758	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	205	ASP	-1	-0.790	-0.863	21.753	-0.107	-0.107	0.000	0.000	0.000	0.000
205	B	206	ALA	0	-0.003	0.005	23.277	-0.014	-0.014	0.000	0.000	0.000	0.000
206	B	207	SER	0	-0.098	-0.054	23.986	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	208	ALA	0	0.039	0.002	26.100	0.010	0.010	0.000	0.000	0.000	0.000
208	B	209	LYS	1	0.848	0.917	22.121	0.075	0.075	0.000	0.000	0.000	0.000
209	B	210	LEU	0	0.008	0.017	28.493	0.006	0.006	0.000	0.000	0.000	0.000
210	B	211	TRP	0	-0.018	-0.026	25.064	0.001	0.001	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.811	-0.920	31.141	-0.016	-0.016	0.000	0.000	0.000	0.000
212	B	213	VAL	0	0.002	0.000	32.681	0.004	0.004	0.000	0.000	0.000	0.000
213	B	214	ARG	1	0.864	0.942	34.766	0.005	0.005	0.000	0.000	0.000	0.000
214	B	215	GLU	-1	-0.916	-0.979	31.832	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	216	GLY	0	0.004	0.020	30.464	0.004	0.004	0.000	0.000	0.000	0.000
216	B	217	MET	0	-0.022	0.007	27.092	0.001	0.001	0.000	0.000	0.000	0.000
217	B	218	CYS	0	-0.049	-0.022	25.025	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	219	ARG	1	0.859	0.919	26.691	0.032	0.032	0.000	0.000	0.000	0.000
219	B	220	GLN	0	-0.048	-0.044	27.322	0.000	0.000	0.000	0.000	0.000	0.000
220	B	221	THR	0	0.021	0.024	22.987	0.008	0.008	0.000	0.000	0.000	0.000
221	B	222	PHE	0	-0.006	0.013	26.045	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	223	THR	0	0.008	-0.017	23.167	0.004	0.004	0.000	0.000	0.000	0.000
223	B	224	GLY	0	0.052	0.014	26.469	0.005	0.005	0.000	0.000	0.000	0.000
224	B	225	HIS	1	0.713	0.857	28.178	0.095	0.095	0.000	0.000	0.000	0.000
225	B	226	GLU	-1	-0.929	-0.964	26.718	-0.143	-0.143	0.000	0.000	0.000	0.000
226	B	227	SER	0	-0.025	-0.013	26.687	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	228	ASP	-1	-0.804	-0.900	27.468	-0.093	-0.093	0.000	0.000	0.000	0.000
228	B	229	ILE	0	-0.116	-0.036	28.970	0.004	0.004	0.000	0.000	0.000	0.000
229	B	230	ASN	0	-0.019	-0.020	31.196	0.004	0.004	0.000	0.000	0.000	0.000
230	B	231	ALA	0	-0.043	-0.011	33.929	0.006	0.006	0.000	0.000	0.000	0.000
231	B	232	ILE	0	-0.038	-0.015	32.845	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	233	CYS	0	-0.038	-0.010	36.586	0.004	0.004	0.000	0.000	0.000	0.000
233	B	234	PHE	0	0.010	0.016	36.811	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	235	PHE	0	-0.028	-0.003	40.344	0.002	0.002	0.000	0.000	0.000	0.000
235	B	236	PRO	0	0.025	0.004	42.825	0.001	0.001	0.000	0.000	0.000	0.000
236	B	237	ASN	0	-0.032	-0.011	43.689	0.001	0.001	0.000	0.000	0.000	0.000
237	B	238	GLY	0	0.012	0.001	41.685	0.001	0.001	0.000	0.000	0.000	0.000
238	B	239	ASN	0	-0.038	-0.017	39.755	0.000	0.000	0.000	0.000	0.000	0.000
239	B	240	ALA	0	0.024	0.011	37.940	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	241	PHE	0	-0.018	-0.006	31.977	0.005	0.005	0.000	0.000	0.000	0.000
241	B	242	ALA	0	0.024	0.025	37.253	-0.004	-0.004	0.000	0.000	0.000	0.000
242	B	243	THR	0	0.012	0.012	32.542	0.000	0.000	0.000	0.000	0.000	0.000
243	B	244	GLY	0	0.032	0.000	35.587	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	245	SER	0	-0.045	-0.018	31.180	0.000	0.000	0.000	0.000	0.000	0.000
245	B	246	ASP	-1	-0.767	-0.906	31.308	-0.069	-0.069	0.000	0.000	0.000	0.000
246	B	247	ASP	-1	-0.790	-0.862	30.860	-0.099	-0.099	0.000	0.000	0.000	0.000
247	B	248	ALA	0	0.001	0.014	32.905	0.000	0.000	0.000	0.000	0.000	0.000
248	B	249	THR	0	-0.078	-0.051	34.063	0.003	0.003	0.000	0.000	0.000	0.000
249	B	250	CYS	0	-0.018	-0.019	35.921	0.003	0.003	0.000	0.000	0.000	0.000
250	B	251	ARG	1	0.832	0.919	31.664	0.105	0.105	0.000	0.000	0.000	0.000
251	B	252	LEU	0	-0.010	0.006	36.342	0.005	0.005	0.000	0.000	0.000	0.000
252	B	253	PHE	0	-0.009	-0.007	30.617	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	254	ASP	-1	-0.834	-0.927	35.072	-0.057	-0.057	0.000	0.000	0.000	0.000
254	B	255	LEU	0	0.004	-0.010	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	256	ARG	1	0.931	0.961	33.957	0.049	0.049	0.000	0.000	0.000	0.000
256	B	257	ALA	0	0.015	0.018	35.034	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	258	ASP	-1	-0.844	-0.908	28.533	-0.114	-0.114	0.000	0.000	0.000	0.000
258	B	259	GLN	0	-0.056	-0.045	30.084	-0.014	-0.014	0.000	0.000	0.000	0.000
259	B	260	GLU	-1	-0.848	-0.914	31.765	-0.098	-0.098	0.000	0.000	0.000	0.000
260	B	261	LEU	0	-0.039	-0.016	33.567	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	262	MET	0	-0.032	-0.006	37.136	0.002	0.002	0.000	0.000	0.000	0.000
262	B	263	THR	0	0.026	0.012	35.534	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	264	TYR	0	-0.099	-0.064	37.793	0.003	0.003	0.000	0.000	0.000	0.000
264	B	265	SER	0	0.024	-0.002	38.411	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	266	HIS	0	0.031	-0.007	40.552	0.002	0.002	0.000	0.000	0.000	0.000
266	B	267	ASP	-1	-0.861	-0.913	40.702	-0.074	-0.074	0.000	0.000	0.000	0.000
267	B	268	ASN	0	-0.083	-0.050	41.743	0.000	0.000	0.000	0.000	0.000	0.000
268	B	269	ILE	0	-0.108	-0.045	40.636	0.002	0.002	0.000	0.000	0.000	0.000
269	B	270	ILE	0	0.065	0.032	38.013	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	271	CYS	0	-0.075	-0.020	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	272	GLY	0	0.105	0.066	36.468	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	273	ILE	0	-0.069	-0.031	36.664	0.005	0.005	0.000	0.000	0.000	0.000
273	B	274	THR	0	0.002	-0.046	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	275	SER	0	-0.037	-0.033	39.055	0.003	0.003	0.000	0.000	0.000	0.000
275	B	276	VAL	0	0.037	0.016	38.673	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	277	SER	0	0.009	-0.004	41.578	0.003	0.003	0.000	0.000	0.000	0.000
277	B	278	PHE	0	0.027	0.024	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	279	SER	0	-0.008	-0.009	46.052	0.002	0.002	0.000	0.000	0.000	0.000
279	B	280	LYS	1	0.946	0.957	49.069	0.023	0.023	0.000	0.000	0.000	0.000
280	B	281	SER	0	-0.036	-0.024	50.692	0.000	0.000	0.000	0.000	0.000	0.000
281	B	282	GLY	0	0.038	0.021	47.381	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	283	ARG	1	0.780	0.890	47.270	0.038	0.038	0.000	0.000	0.000	0.000
283	B	284	LEU	0	-0.001	-0.001	48.580	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	285	LEU	0	0.028	0.024	40.808	0.001	0.001	0.000	0.000	0.000	0.000
285	B	286	LEU	0	-0.037	-0.030	45.441	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	287	ALA	0	0.081	0.033	41.647	0.000	0.000	0.000	0.000	0.000	0.000
287	B	288	GLY	0	-0.003	-0.001	42.822	0.001	0.001	0.000	0.000	0.000	0.000
288	B	289	TYR	0	0.060	0.033	40.875	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	290	ASP	-1	-0.853	-0.968	38.428	-0.051	-0.051	0.000	0.000	0.000	0.000
290	B	291	ASP	-1	-0.880	-0.963	41.989	-0.045	-0.045	0.000	0.000	0.000	0.000
291	B	292	PHE	0	-0.049	-0.015	44.900	0.002	0.002	0.000	0.000	0.000	0.000
292	B	293	ASN	0	-0.028	-0.005	46.795	0.004	0.004	0.000	0.000	0.000	0.000
293	B	294	CYS	0	-0.039	-0.014	46.148	-0.001	-0.001	0.000	0.000	0.000	0.000
294	B	295	ASN	0	-0.004	0.007	44.694	0.003	0.003	0.000	0.000	0.000	0.000
295	B	296	VAL	0	0.008	-0.008	46.490	0.000	0.000	0.000	0.000	0.000	0.000
296	B	297	TRP	0	0.022	0.010	43.031	0.000	0.000	0.000	0.000	0.000	0.000
297	B	298	ASP	-1	-0.736	-0.880	46.883	-0.042	-0.042	0.000	0.000	0.000	0.000
298	B	299	ALA	0	-0.004	-0.013	44.721	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	300	LEU	0	-0.019	-0.005	44.514	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	301	LYS	1	0.853	0.937	46.313	0.045	0.045	0.000	0.000	0.000	0.000
301	B	302	ALA	0	0.045	0.016	42.827	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	303	ASP	-1	-0.919	-0.937	44.782	-0.053	-0.053	0.000	0.000	0.000	0.000
303	B	304	ARG	1	0.864	0.919	47.068	0.048	0.048	0.000	0.000	0.000	0.000
304	B	305	ALA	0	-0.003	0.001	48.407	0.001	0.001	0.000	0.000	0.000	0.000
305	B	306	GLY	0	-0.014	-0.010	50.805	0.002	0.002	0.000	0.000	0.000	0.000
306	B	307	VAL	0	-0.031	-0.008	50.115	-0.002	-0.002	0.000	0.000	0.000	0.000
307	B	308	LEU	0	-0.031	-0.024	50.783	0.002	0.002	0.000	0.000	0.000	0.000
308	B	309	ALA	0	0.051	0.030	51.022	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	310	GLY	0	-0.034	-0.026	52.798	0.001	0.001	0.000	0.000	0.000	0.000
310	B	311	HIS	0	-0.063	-0.014	50.309	0.001	0.001	0.000	0.000	0.000	0.000
311	B	312	ASP	-1	-0.874	-0.928	51.865	-0.027	-0.027	0.000	0.000	0.000	0.000
312	B	313	ASN	0	-0.020	-0.025	46.079	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	314	ARG	1	0.952	1.000	37.701	0.048	0.048	0.000	0.000	0.000	0.000
314	B	315	VAL	0	-0.017	0.012	45.113	0.003	0.003	0.000	0.000	0.000	0.000
315	B	316	SER	0	-0.046	-0.007	42.217	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	317	CYS	0	-0.028	0.007	41.899	0.000	0.000	0.000	0.000	0.000	0.000
317	B	318	LEU	0	0.009	-0.006	44.036	0.001	0.001	0.000	0.000	0.000	0.000
318	B	319	GLY	0	0.050	0.022	45.218	0.000	0.000	0.000	0.000	0.000	0.000
319	B	320	VAL	0	-0.050	-0.019	47.530	0.001	0.001	0.000	0.000	0.000	0.000
320	B	321	THR	0	-0.026	-0.013	49.782	0.000	0.000	0.000	0.000	0.000	0.000
321	B	322	ASP	-1	-0.765	-0.882	50.149	-0.022	-0.022	0.000	0.000	0.000	0.000
322	B	323	ASP	-1	-0.858	-0.920	52.399	-0.021	-0.021	0.000	0.000	0.000	0.000
323	B	324	GLY	0	-0.056	-0.047	53.609	0.000	0.000	0.000	0.000	0.000	0.000
324	B	325	MET	0	-0.092	-0.033	54.635	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	326	ALA	0	-0.031	-0.022	55.310	0.000	0.000	0.000	0.000	0.000	0.000
326	B	327	VAL	0	0.021	0.024	49.729	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	328	ALA	0	-0.021	-0.015	50.619	0.001	0.001	0.000	0.000	0.000	0.000
328	B	329	THR	0	0.012	-0.010	48.733	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	330	GLY	0	0.040	0.002	47.711	0.002	0.002	0.000	0.000	0.000	0.000
330	B	331	SER	0	0.038	0.043	46.907	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	332	TRP	0	0.016	-0.009	39.854	0.002	0.002	0.000	0.000	0.000	0.000
332	B	333	ASP	-1	-0.783	-0.905	46.756	-0.025	-0.025	0.000	0.000	0.000	0.000
333	B	334	SER	0	-0.109	-0.043	49.805	0.002	0.002	0.000	0.000	0.000	0.000
334	B	335	PHE	0	-0.024	-0.013	51.317	0.002	0.002	0.000	0.000	0.000	0.000
335	B	336	LEU	0	0.051	0.018	49.617	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	337	LYS	1	0.845	0.940	52.714	0.024	0.024	0.000	0.000	0.000	0.000
337	B	338	ILE	0	0.015	0.022	53.561	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	339	TRP	0	0.001	-0.015	52.800	0.001	0.001	0.000	0.000	0.000	0.000
339	B	340	ASN	0	0.032	0.023	56.119	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)