FMO DATABASE

FMODB ID: JQ4M9

Calculation Name: 4APF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4APF

Chain ID: B

ChEMBL ID:

UniProt ID: Q13618

Base Structure: X-ray

Registration Date: 2023-09-22

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5050813.519242
FMO2-HF: Nuclear repulsion	4906760.42865
FMO2-HF: Total energy	-144053.090591
FMO2-MP2: Total energy	-144461.046544

3D Structure Molmil

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:25:MET)

Summations of interaction energy for fragment #1(B:25:MET)

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.
0.698	6.45	5.167	-3.409	-7.508	-0.005

Interaction energy analysis for fragmet #1(B:25:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	27	GLU	-1	-0.762	-0.883	3.816	-4.114	-2.048	-0.004	-1.130	-0.932	0.005
4	B	28	LYS	1	0.850	0.907	6.351	2.697	2.697	0.000	0.000	0.000	0.000
5	B	29	TYR	0	0.020	0.021	2.107	-2.064	-0.096	4.869	-1.757	-5.080	-0.009
6	B	30	VAL	0	-0.003	-0.009	2.563	0.433	1.322	0.295	-0.381	-0.803	-0.001
7	B	31	ASN	0	-0.013	-0.019	4.874	1.056	1.168	-0.001	-0.008	-0.102	0.000
8	B	32	SER	0	-0.020	-0.007	7.164	0.432	0.432	0.000	0.000	0.000	0.000
9	B	33	ILE	0	-0.042	-0.016	4.365	0.278	0.379	-0.001	-0.005	-0.094	0.000
10	B	34	TRP	0	0.025	0.022	8.332	0.217	0.217	0.000	0.000	0.000	0.000
11	B	35	ASP	-1	-0.867	-0.935	10.535	-0.704	-0.704	0.000	0.000	0.000	0.000
12	B	36	LEU	0	-0.050	-0.014	11.869	0.117	0.117	0.000	0.000	0.000	0.000
13	B	37	LEU	0	-0.017	-0.011	10.944	0.089	0.089	0.000	0.000	0.000	0.000
14	B	38	LYS	1	0.865	0.930	14.304	0.419	0.419	0.000	0.000	0.000	0.000
15	B	39	ASN	0	0.006	-0.011	16.552	0.039	0.039	0.000	0.000	0.000	0.000
16	B	40	ALA	0	0.012	0.007	17.216	0.034	0.034	0.000	0.000	0.000	0.000
17	B	41	ILE	0	0.012	0.002	17.002	0.027	0.027	0.000	0.000	0.000	0.000
18	B	42	GLN	0	0.019	0.004	20.240	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	43	GLU	-1	-0.852	-0.902	21.872	-0.095	-0.095	0.000	0.000	0.000	0.000
20	B	44	ILE	0	-0.038	-0.013	21.372	0.017	0.017	0.000	0.000	0.000	0.000
21	B	45	GLN	0	-0.050	-0.038	23.742	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	46	ARG	1	0.800	0.895	22.942	0.176	0.176	0.000	0.000	0.000	0.000
23	B	47	LYS	1	0.825	0.909	27.821	0.051	0.051	0.000	0.000	0.000	0.000
24	B	48	ASN	0	-0.045	-0.028	26.043	0.017	0.017	0.000	0.000	0.000	0.000
25	B	49	ASN	0	-0.006	-0.035	25.192	0.004	0.004	0.000	0.000	0.000	0.000
26	B	50	SER	0	-0.008	-0.002	25.249	0.011	0.011	0.000	0.000	0.000	0.000
27	B	51	GLY	0	-0.005	0.010	25.031	0.014	0.014	0.000	0.000	0.000	0.000
28	B	52	LEU	0	-0.026	-0.001	20.066	0.003	0.003	0.000	0.000	0.000	0.000
29	B	53	SER	0	0.017	0.006	18.805	0.020	0.020	0.000	0.000	0.000	0.000
30	B	54	PHE	0	0.044	0.008	18.549	0.013	0.013	0.000	0.000	0.000	0.000
31	B	55	GLU	-1	-0.826	-0.912	15.545	0.620	0.620	0.000	0.000	0.000	0.000
32	B	56	GLU	-1	-0.855	-0.903	14.014	0.516	0.516	0.000	0.000	0.000	0.000
33	B	57	LEU	0	0.011	0.015	13.474	0.039	0.039	0.000	0.000	0.000	0.000
34	B	58	TYR	0	0.035	0.025	13.695	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	59	ARG	1	0.830	0.890	10.813	-0.822	-0.822	0.000	0.000	0.000	0.000
36	B	60	ASN	0	-0.011	-0.012	9.260	0.206	0.206	0.000	0.000	0.000	0.000
37	B	61	ALA	0	0.054	0.018	9.025	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	62	TYR	0	-0.043	-0.024	10.714	0.010	0.010	0.000	0.000	0.000	0.000
39	B	63	THR	0	-0.033	-0.024	4.913	0.275	0.275	0.000	0.000	0.000	0.000
40	B	64	MET	0	-0.013	0.011	6.288	0.259	0.259	0.000	0.000	0.000	0.000
41	B	65	VAL	0	0.004	-0.001	7.431	-0.195	-0.195	0.000	0.000	0.000	0.000
42	B	66	LEU	0	-0.042	-0.012	7.968	-0.128	-0.128	0.000	0.000	0.000	0.000
43	B	67	HIS	0	-0.084	-0.058	3.637	0.870	1.332	0.010	-0.099	-0.373	0.000
44	B	68	LYS	1	0.901	0.950	5.712	-0.946	-0.946	0.000	0.000	0.000	0.000
45	B	69	HIS	0	0.051	0.039	3.735	0.407	0.561	-0.001	-0.029	-0.124	0.000
46	B	70	GLY	0	0.009	-0.001	8.050	0.055	0.055	0.000	0.000	0.000	0.000
47	B	71	GLU	-1	-0.875	-0.932	11.341	-0.459	-0.459	0.000	0.000	0.000	0.000
48	B	72	LYS	1	0.853	0.943	8.938	1.292	1.292	0.000	0.000	0.000	0.000
49	B	73	LEU	0	0.000	0.002	11.109	0.042	0.042	0.000	0.000	0.000	0.000
50	B	74	TYR	0	0.003	-0.034	12.807	0.039	0.039	0.000	0.000	0.000	0.000
51	B	75	THR	0	-0.049	-0.024	15.664	0.065	0.065	0.000	0.000	0.000	0.000
52	B	76	GLY	0	0.080	0.040	15.275	0.023	0.023	0.000	0.000	0.000	0.000
53	B	77	LEU	0	-0.028	-0.021	16.320	0.042	0.042	0.000	0.000	0.000	0.000
54	B	78	ARG	1	0.924	0.947	18.503	0.341	0.341	0.000	0.000	0.000	0.000
55	B	79	GLU	-1	-0.940	-0.954	18.064	-0.486	-0.486	0.000	0.000	0.000	0.000
56	B	80	VAL	0	0.013	0.001	18.494	0.026	0.026	0.000	0.000	0.000	0.000
57	B	81	VAL	0	0.005	0.002	21.451	0.029	0.029	0.000	0.000	0.000	0.000
58	B	82	THR	0	-0.017	-0.027	24.018	0.024	0.024	0.000	0.000	0.000	0.000
59	B	83	GLU	-1	-0.845	-0.906	22.333	-0.297	-0.297	0.000	0.000	0.000	0.000
60	B	84	HIS	0	0.024	0.014	25.500	0.007	0.007	0.000	0.000	0.000	0.000
61	B	85	LEU	0	-0.012	-0.015	27.370	0.015	0.015	0.000	0.000	0.000	0.000
62	B	86	ILE	0	-0.032	-0.011	28.973	0.011	0.011	0.000	0.000	0.000	0.000
63	B	87	ASN	0	-0.033	-0.031	28.780	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	88	LYS	1	0.814	0.898	30.823	0.102	0.102	0.000	0.000	0.000	0.000
65	B	89	VAL	0	0.002	0.003	31.031	0.009	0.009	0.000	0.000	0.000	0.000
66	B	90	ARG	1	0.863	0.943	33.276	0.144	0.144	0.000	0.000	0.000	0.000
67	B	91	GLU	-1	-0.865	-0.942	34.945	-0.111	-0.111	0.000	0.000	0.000	0.000
68	B	92	ASP	-1	-0.834	-0.876	35.457	-0.085	-0.085	0.000	0.000	0.000	0.000
69	B	93	VAL	0	-0.014	-0.013	37.888	0.007	0.007	0.000	0.000	0.000	0.000
70	B	94	LEU	0	-0.025	-0.013	38.932	0.005	0.005	0.000	0.000	0.000	0.000
71	B	95	ASN	0	-0.054	-0.043	40.129	0.006	0.006	0.000	0.000	0.000	0.000
72	B	96	SER	0	0.004	-0.001	42.683	0.003	0.003	0.000	0.000	0.000	0.000
73	B	97	LEU	0	-0.037	-0.012	44.054	0.004	0.004	0.000	0.000	0.000	0.000
74	B	98	ASN	0	-0.036	-0.024	46.116	0.005	0.005	0.000	0.000	0.000	0.000
75	B	99	ASN	0	-0.049	-0.021	46.442	0.003	0.003	0.000	0.000	0.000	0.000
76	B	100	ASN	0	0.024	0.004	46.732	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	101	PHE	0	0.047	0.054	43.167	0.001	0.001	0.000	0.000	0.000	0.000
78	B	102	LEU	0	0.054	0.016	43.895	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	103	GLN	0	-0.009	0.011	43.681	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	104	THR	0	0.023	0.005	40.336	0.001	0.001	0.000	0.000	0.000	0.000
81	B	105	LEU	0	0.017	0.012	38.531	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	106	ASN	0	0.019	-0.007	38.790	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	107	GLN	0	-0.056	-0.020	36.658	0.005	0.005	0.000	0.000	0.000	0.000
84	B	108	ALA	0	0.033	0.013	35.433	0.000	0.000	0.000	0.000	0.000	0.000
85	B	109	TRP	0	0.024	0.004	33.447	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	110	ASN	0	-0.031	-0.027	34.197	0.005	0.005	0.000	0.000	0.000	0.000
87	B	111	ASP	-1	-0.804	-0.873	32.539	-0.042	-0.042	0.000	0.000	0.000	0.000
88	B	112	HIS	0	0.009	0.013	28.186	-0.004	-0.004	0.000	0.000	0.000	0.000
89	B	113	GLN	0	0.034	0.020	29.282	0.002	0.002	0.000	0.000	0.000	0.000
90	B	114	THR	0	-0.039	-0.033	29.615	0.010	0.010	0.000	0.000	0.000	0.000
91	B	115	ALA	0	-0.003	-0.007	26.437	0.008	0.008	0.000	0.000	0.000	0.000
92	B	116	MET	0	0.010	-0.002	23.509	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	117	VAL	0	-0.029	0.000	25.101	0.008	0.008	0.000	0.000	0.000	0.000
94	B	118	MET	0	0.002	0.012	24.120	0.010	0.010	0.000	0.000	0.000	0.000
95	B	119	ILE	0	0.010	-0.001	20.237	0.013	0.013	0.000	0.000	0.000	0.000
96	B	120	ARG	1	0.867	0.901	20.202	-0.038	-0.038	0.000	0.000	0.000	0.000
97	B	121	ASP	-1	-0.848	-0.900	20.722	0.090	0.090	0.000	0.000	0.000	0.000
98	B	122	ILE	0	-0.028	-0.024	17.585	0.039	0.039	0.000	0.000	0.000	0.000
99	B	123	LEU	0	0.018	0.010	15.092	0.027	0.027	0.000	0.000	0.000	0.000
100	B	124	MET	0	-0.014	0.009	17.205	0.011	0.011	0.000	0.000	0.000	0.000
101	B	125	TYR	0	0.004	-0.012	12.255	0.020	0.020	0.000	0.000	0.000	0.000
102	B	126	MET	0	0.003	0.010	14.726	-0.022	-0.022	0.000	0.000	0.000	0.000
103	B	127	ASP	-1	-0.756	-0.881	16.026	-0.034	-0.034	0.000	0.000	0.000	0.000
104	B	128	ARG	1	0.872	0.930	19.022	-0.173	-0.173	0.000	0.000	0.000	0.000
105	B	129	VAL	0	-0.037	-0.003	14.835	0.015	0.015	0.000	0.000	0.000	0.000
106	B	130	TYR	0	0.019	0.008	13.842	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	131	VAL	0	0.020	0.010	16.088	-0.027	-0.027	0.000	0.000	0.000	0.000
108	B	132	GLN	0	-0.019	-0.004	19.515	-0.025	-0.025	0.000	0.000	0.000	0.000
109	B	133	GLN	0	-0.050	-0.026	16.182	-0.020	-0.020	0.000	0.000	0.000	0.000
110	B	134	ASN	0	-0.071	-0.046	15.752	-0.050	-0.050	0.000	0.000	0.000	0.000
111	B	135	ASN	0	-0.060	-0.011	19.489	-0.014	-0.014	0.000	0.000	0.000	0.000
112	B	136	VAL	0	-0.002	0.012	19.632	-0.016	-0.016	0.000	0.000	0.000	0.000
113	B	137	GLU	-1	-0.791	-0.899	22.915	-0.047	-0.047	0.000	0.000	0.000	0.000
114	B	138	ASN	0	-0.021	0.010	22.566	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	139	VAL	0	0.011	-0.011	19.710	-0.017	-0.017	0.000	0.000	0.000	0.000
116	B	140	TYR	0	-0.038	-0.022	22.539	-0.012	-0.012	0.000	0.000	0.000	0.000
117	B	141	ASN	0	0.028	0.003	26.173	0.000	0.000	0.000	0.000	0.000	0.000
118	B	142	LEU	0	-0.007	0.003	21.710	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	143	GLY	0	0.045	0.010	25.689	-0.011	-0.011	0.000	0.000	0.000	0.000
120	B	144	LEU	0	-0.055	-0.027	26.888	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	145	ILE	0	-0.008	0.001	28.029	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	146	ILE	0	-0.002	0.006	24.674	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	147	PHE	0	0.017	0.002	29.240	0.000	0.000	0.000	0.000	0.000	0.000
124	B	148	ARG	1	0.814	0.884	31.840	0.092	0.092	0.000	0.000	0.000	0.000
125	B	149	ASP	-1	-0.814	-0.885	32.131	-0.104	-0.104	0.000	0.000	0.000	0.000
126	B	150	GLN	0	-0.032	-0.013	29.714	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	151	VAL	0	0.029	0.015	33.055	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	152	VAL	0	0.013	0.003	35.610	0.003	0.003	0.000	0.000	0.000	0.000
129	B	153	ARG	1	0.787	0.861	37.224	0.076	0.076	0.000	0.000	0.000	0.000
130	B	154	TYR	0	-0.011	0.008	36.580	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	155	GLY	0	0.007	-0.008	38.585	0.002	0.002	0.000	0.000	0.000	0.000
132	B	156	CYS	0	-0.007	0.005	42.197	0.005	0.005	0.000	0.000	0.000	0.000
133	B	157	ILE	0	0.024	0.013	38.367	0.005	0.005	0.000	0.000	0.000	0.000
134	B	158	ARG	1	0.842	0.906	41.698	0.073	0.073	0.000	0.000	0.000	0.000
135	B	159	ASP	-1	-0.838	-0.912	43.170	-0.063	-0.063	0.000	0.000	0.000	0.000
136	B	160	HIS	0	-0.003	-0.001	45.919	0.005	0.005	0.000	0.000	0.000	0.000
137	B	161	LEU	0	-0.015	0.005	42.279	0.004	0.004	0.000	0.000	0.000	0.000
138	B	162	ARG	1	0.859	0.918	46.031	0.060	0.060	0.000	0.000	0.000	0.000
139	B	163	GLN	0	0.012	-0.008	48.341	0.002	0.002	0.000	0.000	0.000	0.000
140	B	164	THR	0	-0.027	-0.021	48.904	0.003	0.003	0.000	0.000	0.000	0.000
141	B	165	LEU	0	-0.005	-0.006	46.401	0.003	0.003	0.000	0.000	0.000	0.000
142	B	166	LEU	0	0.025	0.021	50.879	0.003	0.003	0.000	0.000	0.000	0.000
143	B	167	ASP	-1	-0.786	-0.887	53.705	-0.032	-0.032	0.000	0.000	0.000	0.000
144	B	168	MET	0	-0.057	-0.016	51.193	0.002	0.002	0.000	0.000	0.000	0.000
145	B	169	ILE	0	0.048	0.022	52.641	0.002	0.002	0.000	0.000	0.000	0.000
146	B	170	ALA	0	-0.024	-0.013	56.513	0.002	0.002	0.000	0.000	0.000	0.000
147	B	171	ARG	1	0.807	0.873	55.040	0.033	0.033	0.000	0.000	0.000	0.000
148	B	172	GLU	-1	-0.778	-0.848	58.456	-0.017	-0.017	0.000	0.000	0.000	0.000
149	B	173	ARG	1	0.757	0.856	58.243	0.025	0.025	0.000	0.000	0.000	0.000
150	B	174	LYS	1	0.812	0.921	60.294	0.030	0.030	0.000	0.000	0.000	0.000
151	B	175	GLY	0	-0.012	0.007	63.899	0.001	0.001	0.000	0.000	0.000	0.000
152	B	176	GLU	-1	-0.970	-0.987	61.532	-0.024	-0.024	0.000	0.000	0.000	0.000
153	B	177	VAL	0	-0.006	-0.010	58.739	0.000	0.000	0.000	0.000	0.000	0.000
154	B	178	VAL	0	-0.014	-0.008	55.254	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	179	ASP	-1	-0.858	-0.929	50.373	-0.020	-0.020	0.000	0.000	0.000	0.000
156	B	180	ARG	1	0.798	0.857	51.561	0.013	0.013	0.000	0.000	0.000	0.000
157	B	181	GLY	0	0.058	0.041	49.472	0.000	0.000	0.000	0.000	0.000	0.000
158	B	182	ALA	0	-0.021	-0.008	46.825	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	183	ILE	0	0.033	0.012	46.581	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	184	ARG	1	0.921	0.982	44.781	0.014	0.014	0.000	0.000	0.000	0.000
161	B	185	ASN	0	-0.066	-0.042	43.088	0.000	0.000	0.000	0.000	0.000	0.000
162	B	186	ALA	0	0.020	0.015	42.528	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	187	CYS	0	-0.019	-0.003	42.992	-0.003	-0.003	0.000	0.000	0.000	0.000
164	B	188	GLN	0	0.010	0.010	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	189	MET	0	-0.030	-0.002	37.747	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	190	LEU	0	0.018	-0.003	38.469	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	191	MET	0	-0.036	-0.007	40.163	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	192	ILE	0	-0.014	-0.001	34.640	0.000	0.000	0.000	0.000	0.000	0.000
169	B	193	LEU	0	-0.032	-0.022	33.803	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	194	GLY	0	0.013	-0.001	35.538	-0.008	-0.008	0.000	0.000	0.000	0.000
171	B	195	LEU	0	-0.064	-0.028	30.772	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	196	GLU	-1	-0.925	-0.965	32.888	-0.019	-0.019	0.000	0.000	0.000	0.000
173	B	197	GLY	0	0.008	0.006	36.586	0.004	0.004	0.000	0.000	0.000	0.000
174	B	198	ARG	1	0.765	0.837	39.606	0.022	0.022	0.000	0.000	0.000	0.000
175	B	199	SER	0	-0.016	-0.007	38.222	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	200	VAL	0	0.004	0.005	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	201	TYR	0	0.018	-0.017	40.837	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	202	GLU	-1	-0.902	-0.953	43.795	-0.039	-0.039	0.000	0.000	0.000	0.000
179	B	203	GLU	-1	-0.772	-0.860	41.797	-0.067	-0.067	0.000	0.000	0.000	0.000
180	B	204	ASP	-1	-0.821	-0.883	41.403	-0.066	-0.066	0.000	0.000	0.000	0.000
181	B	205	PHE	0	-0.031	-0.023	45.074	0.000	0.000	0.000	0.000	0.000	0.000
182	B	206	GLU	-1	-0.773	-0.852	47.872	-0.025	-0.025	0.000	0.000	0.000	0.000
183	B	207	ALA	0	0.048	0.031	49.465	0.002	0.002	0.000	0.000	0.000	0.000
184	B	208	PRO	0	0.014	0.001	49.507	0.002	0.002	0.000	0.000	0.000	0.000
185	B	209	PHE	0	0.046	0.011	51.986	0.002	0.002	0.000	0.000	0.000	0.000
186	B	210	LEU	0	-0.016	-0.001	53.367	0.002	0.002	0.000	0.000	0.000	0.000
187	B	211	GLU	-1	-0.960	-0.968	54.772	-0.040	-0.040	0.000	0.000	0.000	0.000
188	B	212	MET	0	-0.056	-0.022	55.724	0.002	0.002	0.000	0.000	0.000	0.000
189	B	213	SER	0	0.013	-0.024	57.076	0.002	0.002	0.000	0.000	0.000	0.000
190	B	214	ALA	0	-0.049	-0.013	59.625	0.002	0.002	0.000	0.000	0.000	0.000
191	B	215	GLU	-1	-0.856	-0.910	61.405	-0.028	-0.028	0.000	0.000	0.000	0.000
192	B	216	PHE	0	0.006	0.007	62.460	0.001	0.001	0.000	0.000	0.000	0.000
193	B	217	PHE	0	0.030	-0.001	60.789	0.001	0.001	0.000	0.000	0.000	0.000
194	B	218	GLN	0	-0.021	0.003	65.640	0.002	0.002	0.000	0.000	0.000	0.000
195	B	219	MET	0	-0.010	-0.014	67.259	0.001	0.001	0.000	0.000	0.000	0.000
196	B	220	GLU	-1	-0.817	-0.880	67.678	-0.017	-0.017	0.000	0.000	0.000	0.000
197	B	221	SER	0	-0.015	-0.018	69.510	0.001	0.001	0.000	0.000	0.000	0.000
198	B	222	GLN	0	-0.011	-0.017	71.279	0.000	0.000	0.000	0.000	0.000	0.000
199	B	223	LYS	1	0.830	0.912	72.687	0.017	0.017	0.000	0.000	0.000	0.000
200	B	224	PHE	0	0.035	-0.004	70.578	0.001	0.001	0.000	0.000	0.000	0.000
201	B	225	LEU	0	-0.010	-0.015	74.979	0.001	0.001	0.000	0.000	0.000	0.000
202	B	226	ALA	0	-0.023	0.009	77.511	0.000	0.000	0.000	0.000	0.000	0.000
203	B	227	GLU	-1	-0.836	-0.895	76.332	-0.015	-0.015	0.000	0.000	0.000	0.000
204	B	228	ASN	0	-0.064	-0.029	77.237	0.001	0.001	0.000	0.000	0.000	0.000
205	B	229	SER	0	0.036	0.017	80.418	0.000	0.000	0.000	0.000	0.000	0.000
206	B	230	ALA	0	0.108	0.033	79.515	0.000	0.000	0.000	0.000	0.000	0.000
207	B	231	SER	0	-0.033	-0.033	78.555	0.000	0.000	0.000	0.000	0.000	0.000
208	B	232	VAL	0	-0.033	-0.017	77.581	0.000	0.000	0.000	0.000	0.000	0.000
209	B	233	TYR	0	-0.026	-0.029	72.094	0.000	0.000	0.000	0.000	0.000	0.000
210	B	234	ILE	0	0.011	-0.009	74.040	0.000	0.000	0.000	0.000	0.000	0.000
211	B	235	LYS	1	0.834	0.899	73.179	0.007	0.007	0.000	0.000	0.000	0.000
212	B	236	LYS	1	0.844	0.929	72.040	0.014	0.014	0.000	0.000	0.000	0.000
213	B	237	VAL	0	0.003	0.014	68.751	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	238	GLU	-1	-0.801	-0.873	68.128	-0.008	-0.008	0.000	0.000	0.000	0.000
215	B	239	ALA	0	-0.033	0.002	67.467	0.000	0.000	0.000	0.000	0.000	0.000
216	B	240	ARG	1	0.759	0.841	63.162	0.017	0.017	0.000	0.000	0.000	0.000
217	B	241	ILE	0	-0.002	-0.013	63.312	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	242	ASN	0	-0.045	-0.041	62.523	0.001	0.001	0.000	0.000	0.000	0.000
219	B	243	GLU	-1	-0.796	-0.869	62.176	-0.016	-0.016	0.000	0.000	0.000	0.000
220	B	244	GLU	-1	-0.721	-0.839	59.254	-0.020	-0.020	0.000	0.000	0.000	0.000
221	B	245	ILE	0	0.006	0.011	57.946	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	246	GLU	-1	-0.825	-0.906	57.336	-0.010	-0.010	0.000	0.000	0.000	0.000
223	B	247	ARG	1	0.773	0.844	55.652	0.018	0.018	0.000	0.000	0.000	0.000
224	B	248	VAL	0	-0.010	-0.005	52.562	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	249	MET	0	-0.052	-0.019	52.670	0.001	0.001	0.000	0.000	0.000	0.000
226	B	250	HIS	0	-0.048	-0.024	52.495	0.001	0.001	0.000	0.000	0.000	0.000
227	B	251	CYS	0	-0.155	-0.070	50.765	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	252	LEU	0	0.044	0.022	49.463	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	253	ASP	-1	-0.813	-0.892	46.295	-0.012	-0.012	0.000	0.000	0.000	0.000
230	B	254	LYS	1	0.972	0.992	45.999	0.002	0.002	0.000	0.000	0.000	0.000
231	B	255	SER	0	-0.044	-0.032	47.517	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	256	THR	0	0.019	0.003	50.097	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	257	GLU	-1	-0.965	-0.972	52.142	-0.008	-0.008	0.000	0.000	0.000	0.000
234	B	258	GLU	-1	-0.861	-0.949	52.745	-0.014	-0.014	0.000	0.000	0.000	0.000
235	B	259	PRO	0	-0.026	-0.012	52.348	0.000	0.000	0.000	0.000	0.000	0.000
236	B	260	ILE	0	0.020	0.009	55.663	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	261	VAL	0	0.016	0.017	57.659	0.000	0.000	0.000	0.000	0.000	0.000
238	B	262	LYS	1	0.861	0.925	59.199	0.014	0.014	0.000	0.000	0.000	0.000
239	B	263	VAL	0	-0.025	-0.012	58.030	0.000	0.000	0.000	0.000	0.000	0.000
240	B	264	VAL	0	0.040	0.020	61.040	0.000	0.000	0.000	0.000	0.000	0.000
241	B	265	GLU	-1	-0.802	-0.891	63.721	-0.012	-0.012	0.000	0.000	0.000	0.000
242	B	266	ARG	1	0.818	0.894	59.918	0.025	0.025	0.000	0.000	0.000	0.000
243	B	267	GLU	-1	-0.753	-0.845	63.995	-0.024	-0.024	0.000	0.000	0.000	0.000
244	B	268	LEU	0	0.022	0.014	66.742	0.000	0.000	0.000	0.000	0.000	0.000
245	B	269	ILE	0	-0.013	0.011	68.174	0.001	0.001	0.000	0.000	0.000	0.000
246	B	270	SER	0	-0.039	-0.029	67.806	0.000	0.000	0.000	0.000	0.000	0.000
247	B	271	LYS	1	0.819	0.883	65.990	0.024	0.024	0.000	0.000	0.000	0.000
248	B	272	HIS	0	-0.004	0.010	70.809	0.000	0.000	0.000	0.000	0.000	0.000
249	B	273	MET	0	-0.051	-0.006	71.609	0.001	0.001	0.000	0.000	0.000	0.000
250	B	274	LYS	1	0.878	0.909	75.187	0.013	0.013	0.000	0.000	0.000	0.000
251	B	275	THR	0	0.037	0.016	76.693	0.001	0.001	0.000	0.000	0.000	0.000
252	B	276	ILE	0	0.008	0.015	74.144	0.001	0.001	0.000	0.000	0.000	0.000
253	B	277	VAL	0	-0.070	-0.051	78.604	0.001	0.001	0.000	0.000	0.000	0.000
254	B	278	GLU	-1	-0.866	-0.950	81.000	-0.011	-0.011	0.000	0.000	0.000	0.000
255	B	279	MET	0	-0.049	0.003	80.540	0.000	0.000	0.000	0.000	0.000	0.000
256	B	280	GLU	-1	-0.782	-0.882	83.904	-0.009	-0.009	0.000	0.000	0.000	0.000
257	B	281	ASN	0	-0.136	-0.090	87.018	0.000	0.000	0.000	0.000	0.000	0.000
258	B	282	SER	0	-0.049	-0.016	83.806	0.000	0.000	0.000	0.000	0.000	0.000
259	B	283	GLY	0	0.079	0.045	82.516	0.000	0.000	0.000	0.000	0.000	0.000
260	B	284	LEU	0	-0.002	-0.005	81.639	0.001	0.001	0.000	0.000	0.000	0.000
261	B	285	VAL	0	0.055	0.023	84.205	0.001	0.001	0.000	0.000	0.000	0.000
262	B	286	HIS	0	-0.013	0.016	87.379	0.001	0.001	0.000	0.000	0.000	0.000
263	B	287	MET	0	0.025	0.014	81.416	0.001	0.001	0.000	0.000	0.000	0.000
264	B	288	LEU	0	0.028	0.023	86.215	0.001	0.001	0.000	0.000	0.000	0.000
265	B	289	LYS	1	0.940	0.993	88.752	0.008	0.008	0.000	0.000	0.000	0.000
266	B	290	ASN	0	-0.076	-0.054	90.008	0.001	0.001	0.000	0.000	0.000	0.000
267	B	291	GLY	0	0.013	0.020	90.286	0.000	0.000	0.000	0.000	0.000	0.000
268	B	292	LYS	1	0.876	0.932	85.727	0.006	0.006	0.000	0.000	0.000	0.000
269	B	293	THR	0	0.057	0.022	84.831	0.000	0.000	0.000	0.000	0.000	0.000
270	B	294	GLU	-1	-0.696	-0.824	78.190	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	295	ASP	-1	-0.845	-0.879	80.276	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	296	LEU	0	0.011	-0.004	80.186	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	297	GLY	0	0.050	0.031	79.703	0.000	0.000	0.000	0.000	0.000	0.000
274	B	298	CYS	0	-0.080	-0.041	76.397	0.000	0.000	0.000	0.000	0.000	0.000
275	B	299	MET	0	-0.049	0.001	75.480	0.000	0.000	0.000	0.000	0.000	0.000
276	B	300	TYR	0	-0.026	-0.046	75.169	0.000	0.000	0.000	0.000	0.000	0.000
277	B	301	LYS	1	0.806	0.892	72.517	0.003	0.003	0.000	0.000	0.000	0.000
278	B	302	LEU	0	0.049	0.047	70.122	0.000	0.000	0.000	0.000	0.000	0.000
279	B	303	PHE	0	-0.028	-0.035	70.799	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	304	SER	0	-0.066	-0.044	70.614	0.000	0.000	0.000	0.000	0.000	0.000
281	B	305	ARG	1	0.788	0.875	64.654	0.009	0.009	0.000	0.000	0.000	0.000
282	B	306	VAL	0	-0.011	-0.005	66.303	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	307	PRO	0	0.032	0.021	66.266	0.001	0.001	0.000	0.000	0.000	0.000
284	B	308	ASN	0	-0.017	-0.039	69.097	0.000	0.000	0.000	0.000	0.000	0.000
285	B	309	GLY	0	0.075	0.055	71.905	0.000	0.000	0.000	0.000	0.000	0.000
286	B	310	LEU	0	0.031	0.000	72.977	0.000	0.000	0.000	0.000	0.000	0.000
287	B	311	LYS	1	0.847	0.914	75.211	0.012	0.012	0.000	0.000	0.000	0.000
288	B	312	THR	0	0.014	0.010	75.769	0.000	0.000	0.000	0.000	0.000	0.000
289	B	313	MET	0	-0.017	0.020	76.195	0.000	0.000	0.000	0.000	0.000	0.000
290	B	314	CYS	0	-0.014	0.001	79.778	0.000	0.000	0.000	0.000	0.000	0.000
291	B	315	GLU	-1	-0.762	-0.857	79.191	-0.011	-0.011	0.000	0.000	0.000	0.000
292	B	316	CYS	0	-0.005	0.019	82.388	0.000	0.000	0.000	0.000	0.000	0.000
293	B	317	MET	0	-0.029	-0.015	83.933	0.000	0.000	0.000	0.000	0.000	0.000
294	B	318	SER	0	-0.053	-0.041	85.439	0.000	0.000	0.000	0.000	0.000	0.000
295	B	319	SER	0	-0.035	-0.030	86.305	0.000	0.000	0.000	0.000	0.000	0.000
296	B	320	TYR	0	-0.058	-0.045	88.532	0.000	0.000	0.000	0.000	0.000	0.000
297	B	321	LEU	0	-0.017	-0.010	89.391	0.000	0.000	0.000	0.000	0.000	0.000
298	B	322	ARG	1	0.839	0.908	88.797	0.007	0.007	0.000	0.000	0.000	0.000
299	B	323	GLU	-1	-0.808	-0.873	93.038	-0.008	-0.008	0.000	0.000	0.000	0.000
300	B	324	GLN	0	-0.052	-0.027	93.827	0.000	0.000	0.000	0.000	0.000	0.000
301	B	325	GLY	0	0.034	0.013	95.573	0.000	0.000	0.000	0.000	0.000	0.000
302	B	326	LYS	1	0.801	0.885	97.127	0.008	0.008	0.000	0.000	0.000	0.000
303	B	327	ALA	0	-0.060	-0.018	99.080	0.000	0.000	0.000	0.000	0.000	0.000
304	B	328	LEU	0	-0.051	-0.013	99.045	0.000	0.000	0.000	0.000	0.000	0.000
305	B	343	GLN	0	-0.008	-0.021	104.447	0.000	0.000	0.000	0.000	0.000	0.000
306	B	344	GLY	0	0.073	0.041	102.677	0.000	0.000	0.000	0.000	0.000	0.000
307	B	345	LEU	0	-0.011	-0.007	98.851	0.000	0.000	0.000	0.000	0.000	0.000
308	B	346	ASP	-1	-0.868	-0.936	97.787	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	347	ASP	-1	-0.880	-0.929	97.536	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	348	LEU	0	-0.042	-0.014	94.351	0.000	0.000	0.000	0.000	0.000	0.000
311	B	349	LYS	1	0.850	0.903	91.045	0.002	0.002	0.000	0.000	0.000	0.000
312	B	350	SER	0	0.001	-0.013	92.583	0.000	0.000	0.000	0.000	0.000	0.000
313	B	351	ARG	1	0.837	0.910	92.146	0.004	0.004	0.000	0.000	0.000	0.000
314	B	352	PHE	0	0.014	-0.014	87.993	0.000	0.000	0.000	0.000	0.000	0.000
315	B	353	ASP	-1	-0.812	-0.884	88.076	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	354	ARG	1	0.801	0.888	87.611	0.003	0.003	0.000	0.000	0.000	0.000
317	B	355	PHE	0	0.035	0.012	85.972	0.000	0.000	0.000	0.000	0.000	0.000
318	B	356	LEU	0	-0.042	-0.011	82.654	0.000	0.000	0.000	0.000	0.000	0.000
319	B	357	LEU	0	-0.064	-0.039	82.775	0.000	0.000	0.000	0.000	0.000	0.000
320	B	358	GLU	-1	-0.821	-0.886	82.371	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	359	SER	0	-0.051	-0.042	81.164	0.000	0.000	0.000	0.000	0.000	0.000
322	B	360	PHE	0	0.025	-0.003	79.440	0.000	0.000	0.000	0.000	0.000	0.000
323	B	361	ASN	0	0.007	0.014	75.079	0.000	0.000	0.000	0.000	0.000	0.000
324	B	362	ASN	0	0.042	0.027	78.505	0.001	0.001	0.000	0.000	0.000	0.000
325	B	363	ASP	-1	-0.795	-0.880	76.391	-0.004	-0.004	0.000	0.000	0.000	0.000
326	B	364	ARG	1	0.950	0.967	73.999	0.002	0.002	0.000	0.000	0.000	0.000
327	B	365	LEU	0	0.043	0.020	76.333	0.000	0.000	0.000	0.000	0.000	0.000
328	B	366	PHE	0	0.063	0.023	78.014	0.000	0.000	0.000	0.000	0.000	0.000
329	B	367	LYS	1	0.853	0.928	81.256	0.001	0.001	0.000	0.000	0.000	0.000
330	B	368	GLN	0	-0.006	-0.015	80.097	0.000	0.000	0.000	0.000	0.000	0.000
331	B	369	THR	0	-0.054	-0.024	82.322	0.000	0.000	0.000	0.000	0.000	0.000
332	B	370	ILE	0	0.028	0.003	84.896	0.000	0.000	0.000	0.000	0.000	0.000
333	B	371	ALA	0	-0.030	-0.003	87.281	0.000	0.000	0.000	0.000	0.000	0.000
334	B	372	GLY	0	0.091	0.041	87.606	0.000	0.000	0.000	0.000	0.000	0.000
335	B	373	ASP	-1	-0.787	-0.885	88.260	-0.007	-0.007	0.000	0.000	0.000	0.000
336	B	374	PHE	0	-0.007	-0.022	90.711	0.000	0.000	0.000	0.000	0.000	0.000
337	B	375	GLU	-1	-0.949	-0.981	90.457	-0.004	-0.004	0.000	0.000	0.000	0.000
338	B	376	TYR	0	-0.057	-0.028	92.328	0.000	0.000	0.000	0.000	0.000	0.000
339	B	377	PHE	0	-0.008	0.004	93.868	0.000	0.000	0.000	0.000	0.000	0.000
340	B	378	LEU	0	-0.043	0.001	96.291	0.000	0.000	0.000	0.000	0.000	0.000
341	B	379	ASN	0	-0.067	-0.017	96.464	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:25:MET)