FMO DATABASE

FMODB ID: 3N5ML

Calculation Name: 1J7X-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1J7X

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SZI7

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4093299.529395
FMO2-HF: Nuclear repulsion	3977986.021399
FMO2-HF: Total energy	-115313.507996
FMO2-MP2: Total energy	-115655.678039

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(A:2:ASP )

Summations of interaction energy for fragment #1(A:2:ASP )

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.
-38.755	-41.969	26.764	-12.566	-10.983	0.091

Interaction energy analysis for fragmet #1(A:2:ASP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.018

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	A	4	SER	0	0.034	-0.001	1.602	-23.282	-31.337	24.208	-10.173	-5.980	0.070
4	A	5	VAL	0	0.063	0.044	2.531	-9.495	-6.704	1.317	-1.496	-2.612	0.012
5	A	6	THR	0	-0.062	-0.036	3.828	-0.792	-0.515	0.001	-0.074	-0.204	0.000
6	A	7	HIS	0	-0.034	-0.011	6.180	0.478	0.478	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.002	-0.002	7.930	-0.328	-0.328	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.018	0.019	8.082	-0.335	-0.335	0.000	0.000	0.000	0.000
9	A	10	HIS	0	-0.005	-0.014	9.986	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.015	0.014	11.676	0.050	0.050	0.000	0.000	0.000	0.000
11	A	12	LEU	0	0.019	0.017	13.252	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.033	-0.017	13.324	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.894	-0.947	15.973	-0.115	-0.115	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.050	-0.021	17.781	0.057	0.057	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.008	-0.020	17.151	0.018	0.018	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.009	0.013	20.114	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.052	-0.035	21.982	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.053	-0.025	22.762	0.072	0.072	0.000	0.000	0.000	0.000
19	A	20	TYR	0	-0.026	-0.040	22.844	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.004	-0.032	24.894	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	22	PHE	0	-0.039	0.007	26.701	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.023	0.007	26.350	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.880	-0.948	26.335	-0.314	-0.314	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.928	0.957	23.991	0.198	0.198	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.019	0.006	21.260	-0.091	-0.091	0.000	0.000	0.000	0.000
26	A	27	PRO	0	-0.011	-0.006	21.123	-0.135	-0.135	0.000	0.000	0.000	0.000
27	A	28	THR	0	0.051	0.007	21.117	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.017	0.026	18.466	-0.152	-0.152	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.011	-0.019	16.570	-0.203	-0.203	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.063	-0.020	16.530	-0.358	-0.358	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.023	0.001	16.250	-0.377	-0.377	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.028	0.020	12.826	-0.314	-0.314	0.000	0.000	0.000	0.000
33	A	34	PRO	0	-0.067	-0.028	10.614	-0.647	-0.647	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.042	-0.021	10.717	-0.821	-0.821	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.062	-0.002	10.411	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.861	-0.930	9.287	-6.014	-6.014	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.036	-0.037	5.008	1.047	1.047	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.106	-0.049	4.456	-6.096	-6.026	0.000	-0.021	-0.049	0.000
39	A	40	THR	0	0.009	-0.008	5.666	1.564	1.564	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.069	-0.022	5.355	1.311	1.311	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.010	0.000	2.801	-0.002	1.618	1.238	-0.799	-2.058	0.009
42	A	43	SER	0	0.054	0.008	4.946	-0.407	-0.324	0.000	-0.003	-0.080	0.000
43	A	44	GLU	-1	-0.757	-0.879	7.486	4.863	4.863	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.915	-0.952	9.277	1.222	1.222	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.855	-0.934	8.262	2.758	2.758	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.082	-0.036	5.351	-1.014	-1.014	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.033	0.018	8.961	-0.965	-0.965	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.004	0.000	12.522	-0.591	-0.591	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.936	0.971	9.965	1.193	1.193	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.023	0.001	10.057	-0.369	-0.369	0.000	0.000	0.000	0.000
51	A	52	ASN	0	0.025	0.017	13.294	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.034	-0.011	16.040	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.901	-0.964	14.761	-1.308	-1.308	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.008	-0.013	16.294	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.050	-0.017	18.569	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.016	-0.003	19.987	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.038	-0.015	17.792	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.128	-0.072	21.474	0.044	0.044	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.930	-0.964	24.061	-0.206	-0.206	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.739	-0.829	24.656	0.072	0.072	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.043	0.011	24.359	0.039	0.039	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.747	0.867	24.658	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.054	-0.012	19.932	0.079	0.079	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.019	-0.013	19.339	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.029	-0.020	12.832	0.112	0.112	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.990	1.000	16.661	-0.859	-0.859	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.075	0.036	15.902	0.248	0.248	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.864	0.920	15.159	-2.763	-2.763	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.032	0.015	18.619	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.929	-0.951	20.648	1.220	1.220	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.105	-0.081	20.715	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.032	-0.011	23.404	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.040	0.031	27.126	0.052	0.052	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.020	-0.028	29.815	0.028	0.028	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.053	-0.027	32.084	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.037	0.030	34.941	0.003	0.003	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.922	-0.951	38.302	0.408	0.408	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.049	-0.023	41.261	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.041	-0.026	44.465	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.018	0.005	43.333	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.031	-0.017	47.306	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.988	-0.986	45.655	0.258	0.258	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.048	-0.032	48.484	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.064	-0.002	51.329	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.023	-0.014	53.957	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.869	-0.939	57.533	0.149	0.149	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.902	-0.952	60.350	0.131	0.131	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.877	-0.957	62.174	0.115	0.115	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.020	0.000	63.658	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.077	-0.048	60.112	0.006	0.006	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.006	0.022	57.640	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.018	0.016	59.211	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.026	-0.015	60.762	0.002	0.002	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.020	0.007	53.445	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.013	0.007	56.106	0.005	0.005	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.038	-0.034	56.990	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.079	-0.032	55.663	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.034	0.009	51.261	0.008	0.008	0.000	0.000	0.000	0.000
99	A	100	PHE	0	-0.024	-0.022	52.321	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.926	0.981	54.882	-0.161	-0.161	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.049	0.013	56.518	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.103	-0.054	59.229	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.036	0.024	61.312	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.065	-0.029	58.584	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.012	-0.018	63.280	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.027	0.011	64.784	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.051	-0.024	66.147	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.003	0.012	59.692	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.091	0.052	60.593	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.058	-0.074	52.822	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.037	0.017	53.658	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.816	0.891	49.331	-0.210	-0.210	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.002	-0.003	48.420	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.758	-0.866	46.484	0.224	0.224	0.000	0.000	0.000	0.000
115	A	116	GLN	0	0.064	0.040	44.685	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	PHE	0	-0.017	-0.005	43.813	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.034	0.010	44.511	0.013	0.013	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.692	-0.823	44.564	0.180	0.180	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.010	-0.020	46.076	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.082	-0.063	47.723	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.014	0.004	48.288	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.006	-0.005	49.922	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.042	-0.015	52.440	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.937	0.961	54.440	-0.145	-0.145	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.040	0.021	53.043	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.008	0.016	56.615	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.015	-0.031	57.855	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.069	0.040	59.606	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.033	0.015	54.815	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.058	-0.017	58.989	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.041	-0.023	61.939	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.029	-0.025	58.846	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.013	-0.006	56.558	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	TRP	0	0.005	-0.002	54.979	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.863	-0.892	61.204	0.071	0.071	0.000	0.000	0.000	0.000
136	A	137	PRO	0	0.017	0.010	62.823	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	138	ILE	0	0.002	-0.008	58.854	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.017	0.013	62.937	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.061	-0.033	65.238	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.040	-0.012	62.681	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.901	-0.957	64.385	0.052	0.052	0.000	0.000	0.000	0.000
142	A	143	ASN	0	-0.021	-0.007	59.614	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.031	-0.008	55.889	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.001	-0.003	53.489	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.003	-0.007	50.309	0.005	0.005	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.742	-0.836	49.493	0.181	0.181	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.008	0.000	45.358	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.836	0.901	44.789	-0.167	-0.167	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.020	0.019	44.224	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.011	-0.005	44.334	0.021	0.021	0.000	0.000	0.000	0.000
151	A	152	VAL	0	0.052	0.036	39.653	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.004	0.008	39.686	0.012	0.012	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.017	0.001	40.131	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.017	-0.005	39.901	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.058	0.011	39.592	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.062	-0.040	42.090	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.028	0.010	44.510	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.021	0.018	43.397	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.050	0.023	45.420	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.016	0.008	48.434	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.008	0.000	48.870	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.047	0.021	46.599	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.006	-0.004	51.044	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	165	TYR	0	-0.099	-0.058	54.096	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.002	-0.016	53.148	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	LEU	0	0.008	0.004	51.939	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.889	-0.942	56.406	0.027	0.027	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.053	-0.047	58.759	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.934	-0.960	60.570	0.028	0.028	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.022	-0.009	56.265	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.818	0.927	52.717	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.056	0.025	50.787	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	HIS	0	-0.020	-0.028	43.956	0.006	0.006	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.043	-0.019	46.253	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.088	0.019	40.685	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	THR	0	0.002	0.016	39.755	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.040	-0.001	36.930	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	HIS	0	0.055	0.027	31.978	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.035	-0.004	32.606	0.010	0.010	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.976	1.008	26.819	0.109	0.109	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.019	-0.033	27.115	0.005	0.005	0.000	0.000	0.000	0.000
182	A	183	GLN	0	-0.101	-0.044	30.349	0.027	0.027	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.015	-0.004	33.289	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.160	-0.068	35.895	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.017	-0.005	37.462	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.832	-0.874	39.179	0.028	0.028	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.922	-0.962	41.933	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	189	VAL	0	-0.051	-0.012	43.065	0.009	0.009	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.010	-0.013	45.846	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.025	0.028	49.362	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	HIS	0	-0.026	-0.043	50.801	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.017	-0.006	54.487	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.967	0.992	57.724	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.061	0.050	56.251	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.068	-0.029	58.645	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.070	0.045	60.146	0.006	0.006	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.830	0.891	62.222	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	199	PRO	0	0.031	0.019	59.579	0.005	0.005	0.000	0.000	0.000	0.000
199	A	200	TYR	0	-0.033	-0.037	58.319	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.013	-0.002	59.450	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.017	-0.023	57.820	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.891	0.941	58.542	-0.029	-0.029	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.917	0.987	60.700	-0.065	-0.065	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.088	0.066	57.954	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.001	-0.004	52.914	0.006	0.006	0.000	0.000	0.000	0.000
206	A	207	TYR	0	0.001	-0.005	52.459	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.011	0.018	47.172	0.007	0.007	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.044	-0.012	48.421	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.020	-0.016	42.774	0.004	0.004	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.006	-0.056	42.485	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	HIS	0	-0.014	-0.007	37.147	0.022	0.022	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.039	-0.027	37.387	0.020	0.020	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.018	-0.005	39.359	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.023	-0.005	36.778	0.009	0.009	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.023	0.011	35.411	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.028	0.036	37.705	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.025	-0.018	41.053	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.749	-0.846	36.276	0.252	0.252	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.871	-0.940	38.053	0.153	0.153	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.002	0.000	41.112	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.023	-0.003	43.036	-0.015	-0.015	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.023	-0.036	39.583	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.000	0.009	42.657	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.063	-0.031	45.017	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.009	-0.010	43.025	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	SER	0	0.000	0.003	43.641	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.032	-0.018	45.689	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	229	SER	0	-0.042	-0.012	48.843	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.764	0.895	50.563	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.039	-0.038	50.343	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.007	0.013	50.018	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.034	-0.003	44.324	0.010	0.010	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.040	-0.035	47.481	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.021	0.018	45.706	0.010	0.010	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.756	-0.870	40.614	0.244	0.244	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.004	0.005	36.021	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.127	-0.079	37.474	0.013	0.013	0.000	0.000	0.000	0.000
238	A	239	SER	0	-0.040	-0.026	34.705	0.012	0.012	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.032	0.028	32.500	0.021	0.021	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.070	-0.019	31.391	0.042	0.042	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.039	0.003	32.171	-0.022	-0.022	0.000	0.000	0.000	0.000
242	A	243	MET	0	0.014	0.006	31.915	0.030	0.030	0.000	0.000	0.000	0.000
243	A	244	HIS	1	0.840	0.927	31.383	-0.208	-0.208	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.037	0.011	26.143	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.861	0.954	26.000	-0.298	-0.298	0.000	0.000	0.000	0.000
246	A	247	VAL	0	0.041	0.016	21.321	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	248	PHE	0	-0.034	-0.013	19.615	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	249	PRO	0	-0.013	0.005	17.583	0.133	0.133	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.062	0.029	12.274	-0.211	-0.211	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.005	0.011	13.465	0.469	0.469	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.911	-0.973	10.575	3.260	3.260	0.000	0.000	0.000	0.000
252	A	253	THR	0	-0.049	-0.017	9.320	0.997	0.997	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.037	-0.041	11.366	-0.887	-0.887	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.021	0.010	10.263	-0.443	-0.443	0.000	0.000	0.000	0.000
255	A	256	SER	0	-0.044	-0.036	14.071	-0.215	-0.215	0.000	0.000	0.000	0.000
256	A	257	VAL	0	0.050	0.014	16.474	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	THR	0	-0.027	0.013	18.197	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.039	-0.001	20.995	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.001	0.014	23.420	0.020	0.020	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.037	0.013	26.692	-0.046	-0.046	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.024	-0.007	28.720	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.002	0.000	30.524	0.043	0.043	0.000	0.000	0.000	0.000
263	A	264	PHE	0	0.017	-0.006	33.392	0.005	0.005	0.000	0.000	0.000	0.000
264	A	265	ILE	0	-0.014	0.010	36.394	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.717	-0.852	38.870	0.008	0.008	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.006	-0.014	41.982	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	268	ASN	0	-0.084	-0.035	43.770	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	269	GLY	0	-0.067	-0.037	41.564	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.894	-0.932	38.851	-0.066	-0.066	0.000	0.000	0.000	0.000
270	A	271	TYR	0	-0.049	-0.031	33.540	0.013	0.013	0.000	0.000	0.000	0.000
271	A	272	TRP	0	0.041	0.012	35.321	0.010	0.010	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.038	-0.042	29.967	0.013	0.013	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.056	-0.022	30.944	0.036	0.036	0.000	0.000	0.000	0.000
274	A	275	GLY	0	0.011	0.002	31.108	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.033	0.020	31.838	0.015	0.015	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.050	-0.026	35.541	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	278	VAL	0	0.032	0.008	37.865	0.018	0.018	0.000	0.000	0.000	0.000
278	A	279	PRO	0	-0.050	-0.027	40.236	-0.015	-0.015	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.779	-0.873	43.905	0.059	0.059	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.073	-0.047	46.655	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	282	ILE	0	-0.003	-0.004	41.212	0.012	0.012	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.062	-0.024	45.217	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	284	LEU	0	0.039	0.022	43.800	0.012	0.012	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.016	-0.011	44.337	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.970	-0.976	46.167	0.210	0.210	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.929	-0.969	48.891	0.147	0.147	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.000	0.001	48.299	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.041	-0.031	50.405	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.888	-0.951	53.683	0.122	0.122	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.983	1.001	51.113	-0.099	-0.099	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.000	-0.005	53.356	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.921	0.956	54.834	-0.126	-0.126	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.894	-0.935	55.598	0.088	0.088	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.041	-0.032	54.000	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.040	-0.016	57.395	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	297	ALA	0	-0.056	-0.029	59.954	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	298	PHE	0	-0.083	-0.043	60.430	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	299	HIS	0	0.025	0.038	59.282	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	300	PRO	0	-0.014	-0.011	60.864	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	301	PRO	0	-0.039	-0.018	64.044	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.094	-0.048	63.141	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	303	ALA	-1	-0.911	-0.946	66.722	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP )