FMO DATABASE

FMODB ID: 6NJ4Z

Calculation Name: 4XOH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XOH

Chain ID: B

ChEMBL ID:

UniProt ID: P78953

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3252030.200687
FMO2-HF: Nuclear repulsion	3144564.673669
FMO2-HF: Total energy	-107465.527018
FMO2-MP2: Total energy	-107779.62075

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:5:PRO)

Summations of interaction energy for fragment #1(B:5:PRO)

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.
0.386	2.216	-0.025	-0.786	-1.019	0.002

Interaction energy analysis for fragmet #1(B:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	7	PRO	0	-0.017	-0.005	3.814	0.172	2.002	-0.025	-0.786	-1.019	0.002
4	B	8	LEU	0	0.053	0.015	6.484	0.228	0.228	0.000	0.000	0.000	0.000
5	B	9	GLY	0	-0.030	-0.034	9.182	-0.088	-0.088	0.000	0.000	0.000	0.000
6	B	10	ARG	1	0.851	0.935	12.889	0.125	0.125	0.000	0.000	0.000	0.000
7	B	11	PHE	0	-0.001	-0.015	16.486	-0.034	-0.034	0.000	0.000	0.000	0.000
8	B	12	TYR	0	-0.062	-0.075	18.313	0.031	0.031	0.000	0.000	0.000	0.000
9	B	13	ILE	0	-0.029	-0.025	21.302	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	14	HIS	1	0.894	0.958	24.514	0.101	0.101	0.000	0.000	0.000	0.000
11	B	15	LEU	0	-0.028	-0.006	27.653	-0.007	-0.007	0.000	0.000	0.000	0.000
12	B	16	ASN	0	-0.015	-0.012	30.287	0.011	0.011	0.000	0.000	0.000	0.000
13	B	17	SER	0	0.000	-0.016	33.480	0.008	0.008	0.000	0.000	0.000	0.000
14	B	18	ILE	0	0.017	0.023	34.054	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	19	LEU	0	-0.003	-0.010	35.883	0.004	0.004	0.000	0.000	0.000	0.000
16	B	20	ASN	0	-0.022	-0.022	37.299	0.002	0.002	0.000	0.000	0.000	0.000
17	B	21	ILE	0	0.032	0.012	38.054	0.001	0.001	0.000	0.000	0.000	0.000
18	B	22	SER	0	-0.007	0.004	41.060	0.001	0.001	0.000	0.000	0.000	0.000
19	B	23	ILE	0	-0.034	-0.024	40.300	0.002	0.002	0.000	0.000	0.000	0.000
20	B	24	SER	0	0.028	-0.019	44.329	0.000	0.000	0.000	0.000	0.000	0.000
21	B	25	GLU	-1	-0.965	-0.953	46.594	-0.031	-0.031	0.000	0.000	0.000	0.000
22	B	26	VAL	0	0.022	0.006	48.144	0.002	0.002	0.000	0.000	0.000	0.000
23	B	27	HIS	0	-0.028	-0.003	47.141	0.000	0.000	0.000	0.000	0.000	0.000
24	B	28	SER	0	-0.013	-0.019	43.809	0.003	0.003	0.000	0.000	0.000	0.000
25	B	29	PRO	0	-0.053	-0.019	41.910	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	30	ILE	0	0.036	0.025	36.976	0.000	0.000	0.000	0.000	0.000	0.000
27	B	31	LYS	1	0.954	0.976	34.698	0.006	0.006	0.000	0.000	0.000	0.000
28	B	32	ILE	0	0.002	0.004	30.267	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	33	ILE	0	-0.058	-0.046	27.679	0.007	0.007	0.000	0.000	0.000	0.000
30	B	34	VAL	0	0.018	0.019	24.178	-0.011	-0.011	0.000	0.000	0.000	0.000
31	B	35	ASN	0	-0.018	-0.024	22.065	0.024	0.024	0.000	0.000	0.000	0.000
32	B	36	THR	0	0.036	0.021	18.597	-0.016	-0.016	0.000	0.000	0.000	0.000
33	B	37	PRO	0	-0.001	0.000	14.749	0.018	0.018	0.000	0.000	0.000	0.000
34	B	38	THR	0	0.018	0.001	16.058	0.050	0.050	0.000	0.000	0.000	0.000
35	B	39	GLN	0	-0.040	-0.011	17.918	0.004	0.004	0.000	0.000	0.000	0.000
36	B	40	ASN	0	-0.056	-0.031	21.705	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	41	MET	0	0.035	0.045	24.860	0.008	0.008	0.000	0.000	0.000	0.000
38	B	42	GLN	0	-0.012	-0.020	28.142	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	43	LEU	0	0.003	0.005	31.469	0.005	0.005	0.000	0.000	0.000	0.000
40	B	44	PRO	0	-0.025	0.001	34.068	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	45	TRP	0	0.028	0.006	35.931	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	46	GLN	0	0.014	-0.007	37.880	0.001	0.001	0.000	0.000	0.000	0.000
43	B	47	ALA	0	-0.007	0.005	41.055	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	48	VAL	0	0.050	0.023	42.053	0.002	0.002	0.000	0.000	0.000	0.000
45	B	49	ASN	0	-0.061	-0.033	42.104	0.000	0.000	0.000	0.000	0.000	0.000
46	B	50	GLY	0	0.104	0.068	44.425	0.001	0.001	0.000	0.000	0.000	0.000
47	B	51	ASN	0	-0.023	-0.022	41.918	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	52	ASN	0	-0.038	-0.018	39.229	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	53	ARG	1	0.937	0.964	35.293	0.072	0.072	0.000	0.000	0.000	0.000
50	B	54	LEU	0	-0.049	-0.025	32.464	0.003	0.003	0.000	0.000	0.000	0.000
51	B	55	ASP	-1	-0.911	-0.967	34.065	-0.059	-0.059	0.000	0.000	0.000	0.000
52	B	56	HIS	0	0.024	0.027	30.646	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	57	ASP	-1	-0.851	-0.940	28.521	-0.092	-0.092	0.000	0.000	0.000	0.000
54	B	58	PHE	0	-0.044	-0.040	23.803	0.010	0.010	0.000	0.000	0.000	0.000
55	B	59	ALA	0	0.051	0.018	21.910	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	60	PHE	0	-0.053	-0.021	18.049	0.021	0.021	0.000	0.000	0.000	0.000
57	B	61	HIS	0	0.058	0.029	12.142	-0.094	-0.094	0.000	0.000	0.000	0.000
58	B	62	VAL	0	-0.070	-0.017	13.201	0.027	0.027	0.000	0.000	0.000	0.000
59	B	63	ASP	-1	-0.835	-0.930	8.178	-0.464	-0.464	0.000	0.000	0.000	0.000
60	B	64	ASP	-1	-0.912	-0.967	7.661	-1.549	-1.549	0.000	0.000	0.000	0.000
61	B	65	ASN	0	-0.084	-0.025	7.851	0.185	0.185	0.000	0.000	0.000	0.000
62	B	66	PHE	0	0.033	0.009	10.616	0.169	0.169	0.000	0.000	0.000	0.000
63	B	67	LYS	1	0.962	0.954	13.854	0.144	0.144	0.000	0.000	0.000	0.000
64	B	68	VAL	0	0.003	0.037	17.223	0.041	0.041	0.000	0.000	0.000	0.000
65	B	69	SER	0	-0.026	-0.026	20.382	-0.014	-0.014	0.000	0.000	0.000	0.000
66	B	70	PHE	0	0.031	0.019	23.513	0.016	0.016	0.000	0.000	0.000	0.000
67	B	71	MET	0	-0.065	-0.013	27.102	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	72	PHE	0	0.046	0.031	29.918	0.006	0.006	0.000	0.000	0.000	0.000
69	B	73	LEU	0	-0.002	-0.036	33.186	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	74	ASP	-1	-0.920	-0.965	36.064	-0.022	-0.022	0.000	0.000	0.000	0.000
71	B	75	ILE	0	-0.008	-0.017	36.265	0.001	0.001	0.000	0.000	0.000	0.000
72	B	76	PRO	0	-0.015	-0.007	40.458	0.000	0.000	0.000	0.000	0.000	0.000
73	B	77	ILE	0	0.034	0.034	41.825	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	78	GLU	-1	-0.895	-0.946	45.201	-0.029	-0.029	0.000	0.000	0.000	0.000
75	B	79	ASP	-1	-0.991	-0.984	47.602	-0.036	-0.036	0.000	0.000	0.000	0.000
76	B	117	VAL	0	0.005	-0.014	52.485	0.001	0.001	0.000	0.000	0.000	0.000
77	B	118	ILE	0	-0.002	0.005	46.995	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	119	LYS	1	0.954	0.992	42.800	0.035	0.035	0.000	0.000	0.000	0.000
79	B	120	LYS	1	0.948	0.975	42.356	0.020	0.020	0.000	0.000	0.000	0.000
80	B	121	VAL	0	-0.036	-0.017	38.485	0.001	0.001	0.000	0.000	0.000	0.000
81	B	122	SER	0	0.050	0.039	34.998	0.000	0.000	0.000	0.000	0.000	0.000
82	B	123	GLY	0	-0.011	-0.003	33.000	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	124	THR	0	-0.089	-0.065	26.575	0.005	0.005	0.000	0.000	0.000	0.000
84	B	125	ALA	0	0.064	0.033	27.442	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	126	THR	0	-0.048	-0.016	21.838	0.006	0.006	0.000	0.000	0.000	0.000
86	B	127	LEU	0	0.023	0.004	20.649	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	128	ASN	0	-0.002	-0.006	15.570	-0.024	-0.024	0.000	0.000	0.000	0.000
88	B	129	LEU	0	0.027	0.025	13.067	0.021	0.021	0.000	0.000	0.000	0.000
89	B	130	GLY	0	0.057	0.014	14.126	-0.031	-0.031	0.000	0.000	0.000	0.000
90	B	131	ASN	0	-0.065	-0.034	14.726	-0.015	-0.015	0.000	0.000	0.000	0.000
91	B	132	VAL	0	0.071	0.031	18.069	0.038	0.038	0.000	0.000	0.000	0.000
92	B	133	LYS	1	0.954	0.995	10.765	1.025	1.025	0.000	0.000	0.000	0.000
93	B	134	ASP	-1	-0.900	-0.951	16.898	-0.452	-0.452	0.000	0.000	0.000	0.000
94	B	135	SER	0	-0.047	-0.015	17.914	0.044	0.044	0.000	0.000	0.000	0.000
95	B	136	CYS	0	-0.101	-0.042	19.623	0.032	0.032	0.000	0.000	0.000	0.000
96	B	137	PHE	0	0.022	0.011	12.916	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	138	GLY	0	-0.006	0.011	18.387	0.016	0.016	0.000	0.000	0.000	0.000
98	B	139	LYS	1	0.858	0.917	20.500	0.285	0.285	0.000	0.000	0.000	0.000
99	B	140	ALA	0	0.028	0.016	23.119	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	141	PHE	0	0.008	-0.004	23.572	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	142	ASN	0	-0.011	-0.016	25.929	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	143	VAL	0	-0.002	0.005	24.391	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	144	GLU	-1	-0.868	-0.930	27.762	-0.116	-0.116	0.000	0.000	0.000	0.000
104	B	145	ILE	0	-0.015	0.009	24.619	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	146	PRO	0	0.048	0.029	27.775	0.013	0.013	0.000	0.000	0.000	0.000
106	B	147	ILE	0	-0.026	-0.015	29.263	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	148	ILE	0	-0.024	-0.020	28.096	0.006	0.006	0.000	0.000	0.000	0.000
108	B	149	SER	0	0.001	-0.008	31.632	0.003	0.003	0.000	0.000	0.000	0.000
109	B	150	ARG	1	0.960	0.991	25.264	0.076	0.076	0.000	0.000	0.000	0.000
110	B	166	ARG	1	0.961	0.977	31.873	0.081	0.081	0.000	0.000	0.000	0.000
111	B	167	THR	0	0.009	-0.004	33.275	-0.006	-0.006	0.000	0.000	0.000	0.000
112	B	168	LEU	0	-0.009	0.009	35.282	0.004	0.004	0.000	0.000	0.000	0.000
113	B	169	GLY	0	0.087	0.039	35.366	0.003	0.003	0.000	0.000	0.000	0.000
114	B	170	ASN	0	-0.077	-0.040	32.493	0.001	0.001	0.000	0.000	0.000	0.000
115	B	171	LEU	0	-0.007	0.005	28.191	0.007	0.007	0.000	0.000	0.000	0.000
116	B	172	THR	0	0.003	0.004	30.539	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	173	LEU	0	0.011	0.000	24.991	0.009	0.009	0.000	0.000	0.000	0.000
118	B	174	THR	0	-0.040	-0.009	27.519	-0.013	-0.013	0.000	0.000	0.000	0.000
119	B	175	CYS	0	-0.024	-0.004	22.148	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	176	LEU	0	0.016	0.003	20.971	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	177	TYR	0	0.019	0.002	11.673	-0.035	-0.035	0.000	0.000	0.000	0.000
122	B	178	ILE	0	0.006	0.005	16.916	0.004	0.004	0.000	0.000	0.000	0.000
123	B	179	PRO	0	0.000	0.018	12.516	-0.014	-0.014	0.000	0.000	0.000	0.000
124	B	180	GLU	-1	-0.865	-0.946	10.900	-0.021	-0.021	0.000	0.000	0.000	0.000
125	B	181	LEU	0	-0.039	-0.007	12.914	-0.025	-0.025	0.000	0.000	0.000	0.000
126	B	182	SER	0	-0.006	0.009	14.581	0.054	0.054	0.000	0.000	0.000	0.000
127	B	183	VAL	0	-0.036	-0.031	16.369	0.005	0.005	0.000	0.000	0.000	0.000
128	B	184	PRO	0	-0.005	-0.002	18.907	0.007	0.007	0.000	0.000	0.000	0.000
129	B	185	GLU	-1	-0.854	-0.934	18.509	0.034	0.034	0.000	0.000	0.000	0.000
130	B	186	GLN	0	-0.021	0.001	20.814	-0.003	-0.003	0.000	0.000	0.000	0.000
131	B	187	GLU	-1	-0.913	-0.977	23.709	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	188	LEU	0	-0.047	-0.005	18.328	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	189	PRO	0	0.015	0.027	22.673	0.010	0.010	0.000	0.000	0.000	0.000
134	B	190	PHE	0	0.062	0.066	23.650	-0.007	-0.007	0.000	0.000	0.000	0.000
135	B	191	THR	0	0.030	0.013	25.707	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	192	LEU	0	0.029	0.005	24.835	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	193	GLU	-1	-0.918	-0.960	26.434	-0.089	-0.089	0.000	0.000	0.000	0.000
138	B	194	GLN	0	0.008	0.001	27.827	0.001	0.001	0.000	0.000	0.000	0.000
139	B	195	ALA	0	0.042	0.029	24.002	-0.002	-0.002	0.000	0.000	0.000	0.000
140	B	196	THR	0	-0.065	-0.038	25.948	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	197	MET	0	-0.057	-0.020	27.997	0.002	0.002	0.000	0.000	0.000	0.000
142	B	198	ASP	-1	-0.790	-0.901	26.910	-0.078	-0.078	0.000	0.000	0.000	0.000
143	B	199	LEU	0	-0.012	-0.023	22.471	0.000	0.000	0.000	0.000	0.000	0.000
144	B	200	ARG	1	0.892	0.972	26.727	0.078	0.078	0.000	0.000	0.000	0.000
145	B	201	HIS	0	-0.047	-0.024	29.335	0.004	0.004	0.000	0.000	0.000	0.000
146	B	202	VAL	0	-0.001	0.010	23.934	0.003	0.003	0.000	0.000	0.000	0.000
147	B	203	ARG	1	0.940	0.974	27.354	0.094	0.094	0.000	0.000	0.000	0.000
148	B	204	SER	0	0.020	0.021	25.801	0.000	0.000	0.000	0.000	0.000	0.000
149	B	205	ASN	0	-0.041	-0.023	26.759	0.017	0.017	0.000	0.000	0.000	0.000
150	B	206	TYR	0	0.015	0.001	28.225	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	207	LEU	0	-0.059	-0.018	25.474	0.007	0.007	0.000	0.000	0.000	0.000
152	B	208	TYR	0	-0.056	-0.053	28.891	-0.007	-0.007	0.000	0.000	0.000	0.000
153	B	209	ASN	0	-0.024	-0.016	31.959	0.009	0.009	0.000	0.000	0.000	0.000
154	B	210	GLU	-1	-0.851	-0.915	34.834	-0.091	-0.091	0.000	0.000	0.000	0.000
155	B	211	GLY	0	0.005	0.001	37.571	0.004	0.004	0.000	0.000	0.000	0.000
156	B	212	TYR	0	-0.032	-0.006	40.075	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	213	LEU	0	-0.010	0.003	37.013	0.002	0.002	0.000	0.000	0.000	0.000
158	B	214	TYR	0	0.026	0.015	40.987	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	215	ARG	1	0.805	0.886	34.930	0.074	0.074	0.000	0.000	0.000	0.000
160	B	216	LEU	0	-0.036	-0.025	39.399	0.001	0.001	0.000	0.000	0.000	0.000
161	B	217	GLU	-1	-0.896	-0.962	38.776	-0.059	-0.059	0.000	0.000	0.000	0.000
162	B	218	ASP	-1	-0.895	-0.942	40.402	-0.040	-0.040	0.000	0.000	0.000	0.000
163	B	219	SER	0	-0.075	-0.043	42.391	0.003	0.003	0.000	0.000	0.000	0.000
164	B	220	SER	0	0.011	0.026	43.859	0.002	0.002	0.000	0.000	0.000	0.000
165	B	221	ILE	0	0.028	0.019	43.746	-0.003	-0.003	0.000	0.000	0.000	0.000
166	B	222	ARG	1	0.957	0.973	43.405	0.049	0.049	0.000	0.000	0.000	0.000
167	B	223	ARG	1	0.955	0.989	42.993	0.050	0.050	0.000	0.000	0.000	0.000
168	B	224	ARG	1	0.902	0.939	39.848	0.061	0.061	0.000	0.000	0.000	0.000
169	B	225	PHE	0	-0.026	-0.021	39.023	0.000	0.000	0.000	0.000	0.000	0.000
170	B	226	VAL	0	0.018	0.011	35.400	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	227	VAL	0	0.020	0.002	33.065	0.001	0.001	0.000	0.000	0.000	0.000
172	B	228	LEU	0	-0.009	-0.006	28.169	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	229	ARG	1	1.039	1.019	28.554	0.136	0.136	0.000	0.000	0.000	0.000
174	B	230	SER	0	-0.001	-0.002	23.722	-0.017	-0.017	0.000	0.000	0.000	0.000
175	B	231	LYS	1	0.964	0.975	22.244	0.172	0.172	0.000	0.000	0.000	0.000
176	B	232	GLN	0	-0.025	0.008	24.714	0.006	0.006	0.000	0.000	0.000	0.000
177	B	233	LEU	0	-0.014	-0.005	26.415	0.006	0.006	0.000	0.000	0.000	0.000
178	B	234	ASN	0	-0.058	-0.034	29.859	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	235	PHE	0	0.002	-0.004	32.210	0.005	0.005	0.000	0.000	0.000	0.000
180	B	236	TYR	0	0.055	0.029	34.948	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	237	ALA	0	0.023	-0.001	39.233	0.003	0.003	0.000	0.000	0.000	0.000
182	B	238	GLU	-1	-0.899	-0.951	42.916	-0.056	-0.056	0.000	0.000	0.000	0.000
183	B	239	LYS	1	0.890	0.960	41.603	0.079	0.079	0.000	0.000	0.000	0.000
184	B	240	GLY	0	0.007	0.002	42.226	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	241	GLY	0	-0.012	0.012	43.781	0.001	0.001	0.000	0.000	0.000	0.000
186	B	242	GLN	0	0.000	-0.017	41.719	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	243	TYR	0	-0.027	-0.020	31.704	0.001	0.001	0.000	0.000	0.000	0.000
188	B	244	LEU	0	-0.052	-0.008	37.663	0.003	0.003	0.000	0.000	0.000	0.000
189	B	245	ASP	-1	-0.749	-0.844	33.182	-0.085	-0.085	0.000	0.000	0.000	0.000
190	B	246	THR	0	-0.008	-0.008	28.477	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	247	PHE	0	-0.012	-0.008	28.310	0.005	0.005	0.000	0.000	0.000	0.000
192	B	248	GLN	0	0.056	0.026	22.921	-0.005	-0.005	0.000	0.000	0.000	0.000
193	B	249	LEU	0	0.010	0.008	24.077	0.003	0.003	0.000	0.000	0.000	0.000
194	B	250	SER	0	-0.028	-0.037	21.047	-0.015	-0.015	0.000	0.000	0.000	0.000
195	B	251	LYS	1	0.977	0.978	14.605	0.307	0.307	0.000	0.000	0.000	0.000
196	B	252	THR	0	-0.007	-0.015	17.375	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	253	VAL	0	-0.026	-0.001	19.882	0.015	0.015	0.000	0.000	0.000	0.000
198	B	254	VAL	0	0.001	0.012	23.640	-0.009	-0.009	0.000	0.000	0.000	0.000
199	B	255	SER	0	-0.012	-0.019	26.356	0.006	0.006	0.000	0.000	0.000	0.000
200	B	256	ILE	0	0.029	0.019	29.543	0.001	0.001	0.000	0.000	0.000	0.000
201	B	257	PRO	0	-0.003	-0.004	32.483	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	258	MET	0	-0.060	-0.015	36.183	0.003	0.003	0.000	0.000	0.000	0.000
203	B	259	VAL	0	0.001	-0.006	38.799	0.000	0.000	0.000	0.000	0.000	0.000
204	B	260	ASN	0	0.001	0.006	41.416	0.002	0.002	0.000	0.000	0.000	0.000
205	B	261	PHE	0	0.016	0.006	41.655	-0.003	-0.003	0.000	0.000	0.000	0.000
206	B	262	SER	0	0.026	0.019	44.536	0.002	0.002	0.000	0.000	0.000	0.000
207	B	263	GLU	-1	-0.813	-0.928	46.276	-0.022	-0.022	0.000	0.000	0.000	0.000
208	B	264	ALA	0	-0.015	-0.004	48.180	0.000	0.000	0.000	0.000	0.000	0.000
209	B	265	VAL	0	-0.023	-0.021	44.262	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	266	SER	0	-0.014	-0.006	47.273	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	267	ASN	0	-0.060	-0.025	49.310	0.000	0.000	0.000	0.000	0.000	0.000
212	B	268	LEU	0	0.000	0.005	47.911	0.000	0.000	0.000	0.000	0.000	0.000
213	B	269	GLY	0	-0.001	0.010	50.589	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	270	LEU	0	-0.058	-0.033	44.620	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	271	VAL	0	-0.004	0.011	46.267	0.001	0.001	0.000	0.000	0.000	0.000
216	B	272	ALA	0	-0.041	-0.021	41.564	0.001	0.001	0.000	0.000	0.000	0.000
217	B	273	GLY	0	0.038	-0.005	39.876	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	274	ILE	0	-0.067	-0.046	33.668	0.000	0.000	0.000	0.000	0.000	0.000
219	B	275	LEU	0	0.028	0.027	31.998	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	276	ALA	0	0.014	0.009	29.242	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	277	THR	0	0.014	0.000	25.024	0.006	0.006	0.000	0.000	0.000	0.000
222	B	278	SER	0	-0.037	0.011	25.031	-0.012	-0.012	0.000	0.000	0.000	0.000
223	B	279	VAL	0	0.005	-0.014	18.508	0.005	0.005	0.000	0.000	0.000	0.000
224	B	280	ASP	-1	-0.930	-0.952	21.080	-0.146	-0.146	0.000	0.000	0.000	0.000
225	B	281	ARG	1	0.911	0.948	22.628	0.067	0.067	0.000	0.000	0.000	0.000
226	B	282	ARG	1	0.978	1.005	25.223	0.102	0.102	0.000	0.000	0.000	0.000
227	B	283	HIS	0	0.056	0.023	28.237	-0.009	-0.009	0.000	0.000	0.000	0.000
228	B	284	VAL	0	0.007	0.007	30.802	0.001	0.001	0.000	0.000	0.000	0.000
229	B	285	GLN	0	0.002	0.003	33.498	0.001	0.001	0.000	0.000	0.000	0.000
230	B	286	LEU	0	-0.021	-0.009	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	287	PHE	0	0.040	0.013	37.791	0.002	0.002	0.000	0.000	0.000	0.000
232	B	288	ALA	0	-0.010	-0.025	41.195	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	289	ASP	-1	-0.833	-0.902	43.393	-0.043	-0.043	0.000	0.000	0.000	0.000
234	B	290	SER	0	0.013	0.003	45.090	0.002	0.002	0.000	0.000	0.000	0.000
235	B	291	LYS	1	0.994	0.979	43.305	0.034	0.034	0.000	0.000	0.000	0.000
236	B	292	LYS	1	0.958	0.968	41.876	0.045	0.045	0.000	0.000	0.000	0.000
237	B	293	VAL	0	0.046	0.032	40.658	-0.003	-0.003	0.000	0.000	0.000	0.000
238	B	294	CYS	0	0.042	0.029	38.394	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	295	GLN	0	0.011	-0.001	36.845	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	296	LYS	1	0.948	0.986	36.381	0.073	0.073	0.000	0.000	0.000	0.000
241	B	297	TRP	0	-0.011	-0.010	33.666	-0.007	-0.007	0.000	0.000	0.000	0.000
242	B	298	LEU	0	0.036	-0.005	32.473	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	299	GLN	0	0.006	0.015	31.255	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	300	VAL	0	0.009	0.056	30.838	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	301	MET	0	-0.036	-0.006	28.622	-0.008	-0.008	0.000	0.000	0.000	0.000
246	B	302	ASN	0	-0.015	0.004	26.802	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	303	SER	0	-0.086	-0.075	26.196	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	304	ARG	1	0.924	0.959	21.418	0.123	0.123	0.000	0.000	0.000	0.000
249	B	305	SER	0	0.019	-0.008	21.068	0.015	0.015	0.000	0.000	0.000	0.000
250	B	306	PHE	0	0.030	0.017	20.593	0.002	0.002	0.000	0.000	0.000	0.000
251	B	307	ALA	0	-0.024	-0.007	24.344	0.005	0.005	0.000	0.000	0.000	0.000
252	B	308	LEU	0	-0.011	-0.004	26.024	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	309	ASP	-1	-0.898	-0.950	28.374	-0.067	-0.067	0.000	0.000	0.000	0.000
254	B	310	ARG	1	0.912	0.937	31.320	0.056	0.056	0.000	0.000	0.000	0.000
255	B	311	GLY	0	0.009	0.018	33.820	0.005	0.005	0.000	0.000	0.000	0.000
256	B	312	THR	0	0.003	0.004	29.507	0.000	0.000	0.000	0.000	0.000	0.000
257	B	313	GLU	-1	-0.939	-0.973	31.488	-0.035	-0.035	0.000	0.000	0.000	0.000
258	B	314	LYS	1	0.935	0.968	26.999	0.054	0.054	0.000	0.000	0.000	0.000
259	B	315	LEU	0	0.061	0.017	24.190	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	316	TRP	0	0.035	0.011	20.534	-0.014	-0.014	0.000	0.000	0.000	0.000
261	B	317	LEU	0	0.006	0.005	21.446	-0.020	-0.020	0.000	0.000	0.000	0.000
262	B	318	GLN	0	-0.031	-0.018	23.184	-0.010	-0.010	0.000	0.000	0.000	0.000
263	B	319	GLU	-1	-0.897	-0.946	18.487	-0.087	-0.087	0.000	0.000	0.000	0.000
264	B	320	TYR	0	0.018	0.012	17.679	-0.037	-0.037	0.000	0.000	0.000	0.000
265	B	321	VAL	0	-0.023	-0.014	18.645	-0.028	-0.028	0.000	0.000	0.000	0.000
266	B	322	ASN	0	-0.072	-0.064	19.338	-0.017	-0.017	0.000	0.000	0.000	0.000
267	B	323	PHE	0	0.001	0.022	10.516	-0.012	-0.012	0.000	0.000	0.000	0.000
268	B	324	MET	0	-0.090	-0.028	15.084	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:PRO)