FMO DATABASE

FMODB ID: Z64RN

Calculation Name: 1VJV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VJV

Chain ID: A

ChEMBL ID:

UniProt ID: P43593

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:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6466200.55654
FMO2-HF: Nuclear repulsion	6314759.774022
FMO2-HF: Total energy	-151440.782518
FMO2-MP2: Total energy	-151881.913976

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:103:GLN)

Summations of interaction energy for fragment #1(A:103:GLN)

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.
-1.878	0.553	-0.019	-1.154	-1.256	0

Interaction energy analysis for fragmet #1(A:103:GLN)

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 : -0.009

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].
3	A	105	ALA	0	0.010	0.017	3.742	-3.208	-0.991	-0.017	-1.128	-1.071
4	A	106	GLN	0	0.003	0.000	4.285	-0.890	-0.804	-0.001	-0.021	-0.064
5	A	107	LEU	0	-0.015	-0.016	6.912	0.302	0.302	0.000	0.000	0.000
6	A	108	PRO	0	-0.038	-0.013	9.027	-0.077	-0.077	0.000	0.000	0.000
7	A	109	VAL	0	0.010	0.022	12.667	-0.086	-0.086	0.000	0.000	0.000
8	A	110	GLY	0	0.053	0.010	14.978	0.059	0.059	0.000	0.000	0.000
9	A	111	PHE	0	-0.013	-0.002	18.268	-0.027	-0.027	0.000	0.000	0.000
10	A	112	LYS	1	0.961	0.979	21.734	0.176	0.176	0.000	0.000	0.000
11	A	113	ASN	0	-0.008	-0.004	23.264	0.023	0.023	0.000	0.000	0.000
12	A	114	MET	0	-0.053	-0.032	26.222	-0.022	-0.022	0.000	0.000	0.000
13	A	115	GLY	0	0.020	0.016	29.470	-0.003	-0.003	0.000	0.000	0.000
14	A	116	ASN	0	-0.060	-0.035	31.301	0.005	0.005	0.000	0.000	0.000
15	A	117	THR	0	0.034	0.013	28.351	0.004	0.004	0.000	0.000	0.000
16	A	118	CYM	-1	-0.852	-0.822	26.837	-0.059	-0.059	0.000	0.000	0.000
17	A	119	TYR	0	0.041	0.023	27.551	0.009	0.009	0.000	0.000	0.000
18	A	120	LEU	0	0.009	0.011	28.104	0.012	0.012	0.000	0.000	0.000
19	A	121	ASN	0	-0.057	-0.048	23.734	0.017	0.017	0.000	0.000	0.000
20	A	122	ALA	0	-0.009	-0.006	24.265	0.012	0.012	0.000	0.000	0.000
21	A	123	THR	0	0.026	0.001	25.247	0.022	0.022	0.000	0.000	0.000
22	A	124	LEU	0	0.003	-0.001	24.937	0.016	0.016	0.000	0.000	0.000
23	A	125	GLN	0	-0.027	0.000	18.904	0.040	0.040	0.000	0.000	0.000
24	A	126	ALA	0	-0.012	-0.012	22.456	0.030	0.030	0.000	0.000	0.000
25	A	127	LEU	0	0.004	-0.004	24.755	0.019	0.019	0.000	0.000	0.000
26	A	128	TYR	0	0.008	0.014	17.939	0.011	0.011	0.000	0.000	0.000
27	A	129	ARG	1	0.825	0.915	19.889	-0.289	-0.289	0.000	0.000	0.000
28	A	130	VAL	0	-0.008	0.008	22.430	0.030	0.030	0.000	0.000	0.000
29	A	131	ASN	0	0.014	-0.002	22.041	-0.028	-0.028	0.000	0.000	0.000
30	A	132	ASP	-1	-0.779	-0.886	25.083	0.200	0.200	0.000	0.000	0.000
31	A	133	LEU	0	0.020	-0.003	28.237	-0.011	-0.011	0.000	0.000	0.000
32	A	134	ARG	1	0.851	0.933	20.147	-0.269	-0.269	0.000	0.000	0.000
33	A	135	ASP	-1	-0.880	-0.935	24.877	0.218	0.218	0.000	0.000	0.000
34	A	136	MET	0	-0.104	-0.043	26.957	-0.014	-0.014	0.000	0.000	0.000
35	A	137	ILE	0	-0.004	0.007	27.593	-0.013	-0.013	0.000	0.000	0.000
36	A	138	LEU	0	-0.014	-0.022	22.592	-0.014	-0.014	0.000	0.000	0.000
37	A	139	ASN	0	-0.061	-0.027	27.052	-0.009	-0.009	0.000	0.000	0.000
38	A	140	TYR	0	-0.033	-0.009	29.914	-0.007	-0.007	0.000	0.000	0.000
39	A	141	ASN	0	-0.010	-0.005	32.522	-0.014	-0.014	0.000	0.000	0.000
40	A	142	PRO	0	0.065	0.017	34.618	0.001	0.001	0.000	0.000	0.000
41	A	143	SER	0	-0.064	-0.036	37.722	-0.001	-0.001	0.000	0.000	0.000
42	A	144	GLN	0	0.004	-0.008	35.257	-0.002	-0.002	0.000	0.000	0.000
43	A	145	GLY	0	-0.013	0.013	40.223	0.001	0.001	0.000	0.000	0.000
44	A	146	VAL	0	-0.013	0.003	40.014	0.002	0.002	0.000	0.000	0.000
45	A	147	SER	0	-0.028	0.005	41.503	0.001	0.001	0.000	0.000	0.000
46	A	148	ASN	0	0.016	-0.004	43.185	-0.003	-0.003	0.000	0.000	0.000
47	A	149	SER	0	0.016	0.002	45.387	-0.002	-0.002	0.000	0.000	0.000
48	A	150	GLY	0	0.020	0.020	47.266	-0.003	-0.003	0.000	0.000	0.000
49	A	151	ALA	0	-0.055	-0.021	45.443	-0.003	-0.003	0.000	0.000	0.000
50	A	152	GLN	0	0.023	0.005	47.458	-0.002	-0.002	0.000	0.000	0.000
51	A	153	ASP	-1	-0.893	-0.946	44.694	0.013	0.013	0.000	0.000	0.000
52	A	154	GLU	-1	-0.860	-0.946	43.598	0.028	0.028	0.000	0.000	0.000
53	A	155	GLU	-1	-0.915	-0.972	42.115	0.016	0.016	0.000	0.000	0.000
54	A	156	ILE	0	-0.075	-0.043	39.745	-0.003	-0.003	0.000	0.000	0.000
55	A	157	HIS	0	0.077	0.055	38.766	0.001	0.001	0.000	0.000	0.000
56	A	158	LYS	1	0.968	0.995	37.263	-0.025	-0.025	0.000	0.000	0.000
57	A	159	GLN	0	-0.029	-0.013	36.159	-0.002	-0.002	0.000	0.000	0.000
58	A	160	ILE	0	-0.014	-0.006	33.788	-0.004	-0.004	0.000	0.000	0.000
59	A	161	VAL	0	0.025	0.013	32.330	-0.001	-0.001	0.000	0.000	0.000
60	A	162	ILE	0	-0.035	-0.012	31.326	0.004	0.004	0.000	0.000	0.000
61	A	163	GLU	-1	-0.889	-0.961	30.544	-0.032	-0.032	0.000	0.000	0.000
62	A	164	MET	0	-0.043	-0.026	28.274	-0.008	-0.008	0.000	0.000	0.000
63	A	165	LYS	1	0.907	0.970	26.731	-0.057	-0.057	0.000	0.000	0.000
64	A	166	ARG	1	0.949	0.982	25.764	0.020	0.020	0.000	0.000	0.000
65	A	167	CYS	0	-0.092	-0.040	24.300	-0.017	-0.017	0.000	0.000	0.000
66	A	168	PHE	0	0.028	-0.015	22.414	-0.006	-0.006	0.000	0.000	0.000
67	A	169	GLU	-1	-0.896	-0.948	21.213	0.044	0.044	0.000	0.000	0.000
68	A	170	ASN	0	-0.031	-0.022	20.046	-0.006	-0.006	0.000	0.000	0.000
69	A	171	LEU	0	-0.076	-0.027	17.799	-0.028	-0.028	0.000	0.000	0.000
70	A	172	GLN	0	-0.014	-0.005	16.278	-0.021	-0.021	0.000	0.000	0.000
71	A	173	ASN	0	-0.047	-0.013	15.792	0.063	0.063	0.000	0.000	0.000
72	A	174	LYS	1	0.954	0.990	10.882	-0.308	-0.308	0.000	0.000	0.000
73	A	175	SER	0	-0.032	-0.019	13.551	-0.093	-0.093	0.000	0.000	0.000
74	A	176	PHE	0	0.038	0.003	15.067	-0.085	-0.085	0.000	0.000	0.000
75	A	177	LYS	1	0.952	0.984	10.586	0.623	0.623	0.000	0.000	0.000
76	A	178	SER	0	-0.013	-0.013	15.515	0.027	0.027	0.000	0.000	0.000
77	A	179	VAL	0	0.039	0.035	18.766	0.003	0.003	0.000	0.000	0.000
78	A	180	LEU	0	0.013	-0.018	21.634	0.003	0.003	0.000	0.000	0.000
79	A	181	PRO	0	0.046	0.033	25.095	0.005	0.005	0.000	0.000	0.000
80	A	182	VAL	0	-0.006	-0.006	27.534	0.010	0.010	0.000	0.000	0.000
81	A	183	VAL	0	0.065	0.022	30.658	0.006	0.006	0.000	0.000	0.000
82	A	184	LEU	0	0.063	0.050	28.732	0.006	0.006	0.000	0.000	0.000
83	A	185	LEU	0	0.012	-0.004	30.526	0.006	0.006	0.000	0.000	0.000
84	A	186	ASN	0	-0.034	-0.019	33.256	0.003	0.003	0.000	0.000	0.000
85	A	187	THR	0	-0.020	-0.017	34.986	0.004	0.004	0.000	0.000	0.000
86	A	188	LEU	0	0.015	-0.001	32.420	0.004	0.004	0.000	0.000	0.000
87	A	189	ARG	1	0.883	0.947	34.627	0.055	0.055	0.000	0.000	0.000
88	A	190	LYS	1	0.917	0.974	39.088	0.019	0.019	0.000	0.000	0.000
89	A	191	CYS	0	-0.032	-0.003	39.734	0.002	0.002	0.000	0.000	0.000
90	A	192	TYR	0	0.027	0.007	38.179	0.003	0.003	0.000	0.000	0.000
91	A	193	PRO	0	0.048	0.009	40.665	-0.003	-0.003	0.000	0.000	0.000
92	A	194	GLN	0	0.081	0.057	40.295	-0.002	-0.002	0.000	0.000	0.000
93	A	195	PHE	0	-0.029	-0.010	36.866	-0.004	-0.004	0.000	0.000	0.000
94	A	196	ALA	0	-0.056	-0.036	38.054	-0.007	-0.007	0.000	0.000	0.000
95	A	197	GLU	-1	-0.870	-0.935	40.565	-0.024	-0.024	0.000	0.000	0.000
96	A	198	ARG	1	0.857	0.916	39.256	0.062	0.062	0.000	0.000	0.000
97	A	199	ASP	-1	-0.825	-0.922	41.981	-0.043	-0.043	0.000	0.000	0.000
98	A	200	SER	0	-0.057	-0.020	41.022	-0.001	-0.001	0.000	0.000	0.000
99	A	201	GLN	0	0.021	0.021	42.077	-0.007	-0.007	0.000	0.000	0.000
100	A	202	GLY	0	0.003	-0.001	39.258	-0.005	-0.005	0.000	0.000	0.000
101	A	203	GLY	0	-0.014	0.003	37.906	-0.005	-0.005	0.000	0.000	0.000
102	A	204	PHE	0	-0.035	-0.018	32.762	0.001	0.001	0.000	0.000	0.000
103	A	205	TYR	0	-0.022	-0.011	36.153	0.005	0.005	0.000	0.000	0.000
104	A	206	LYS	1	0.871	0.947	36.825	0.022	0.022	0.000	0.000	0.000
105	A	207	GLN	0	-0.010	-0.006	31.342	0.005	0.005	0.000	0.000	0.000
106	A	208	GLN	0	-0.028	-0.028	34.828	0.008	0.008	0.000	0.000	0.000
107	A	209	ASP	-1	-0.773	-0.889	34.815	0.010	0.010	0.000	0.000	0.000
108	A	210	ALA	0	0.000	-0.008	31.424	0.001	0.001	0.000	0.000	0.000
109	A	211	GLU	-1	-0.896	-0.937	33.377	0.039	0.039	0.000	0.000	0.000
110	A	212	GLU	-1	-0.953	-0.974	35.786	0.008	0.008	0.000	0.000	0.000
111	A	213	LEU	0	-0.050	-0.025	31.180	0.000	0.000	0.000	0.000	0.000
112	A	214	PHE	0	0.011	-0.005	29.659	0.004	0.004	0.000	0.000	0.000
113	A	215	THR	0	-0.010	-0.006	34.058	0.007	0.007	0.000	0.000	0.000
114	A	216	GLN	0	0.003	0.007	37.527	0.006	0.006	0.000	0.000	0.000
115	A	217	LEU	0	-0.036	-0.027	31.055	0.000	0.000	0.000	0.000	0.000
116	A	218	PHE	0	0.020	0.001	32.217	0.005	0.005	0.000	0.000	0.000
117	A	219	HIS	0	0.006	0.027	36.302	0.007	0.007	0.000	0.000	0.000
118	A	220	SER	0	0.014	-0.024	36.561	0.000	0.000	0.000	0.000	0.000
119	A	221	MET	0	-0.061	-0.017	31.853	0.003	0.003	0.000	0.000	0.000
120	A	222	SER	0	0.014	-0.003	36.116	0.007	0.007	0.000	0.000	0.000
121	A	223	ILE	0	-0.050	-0.007	39.253	0.002	0.002	0.000	0.000	0.000
122	A	224	VAL	0	-0.013	-0.003	36.433	0.001	0.001	0.000	0.000	0.000
123	A	225	PHE	0	-0.020	-0.030	32.868	0.002	0.002	0.000	0.000	0.000
124	A	226	GLY	0	0.048	0.031	37.949	0.004	0.004	0.000	0.000	0.000
125	A	227	ASP	-1	-0.852	-0.932	39.245	0.083	0.083	0.000	0.000	0.000
126	A	228	LYS	1	0.874	0.940	33.748	-0.119	-0.119	0.000	0.000	0.000
127	A	229	PHE	0	-0.004	-0.007	32.517	0.009	0.009	0.000	0.000	0.000
128	A	230	SER	0	0.013	0.002	35.828	0.007	0.007	0.000	0.000	0.000
129	A	231	GLU	-1	-0.758	-0.862	38.331	0.096	0.096	0.000	0.000	0.000
130	A	232	ASP	-1	-0.928	-0.961	33.042	0.154	0.154	0.000	0.000	0.000
131	A	233	PHE	0	-0.052	-0.049	30.922	0.007	0.007	0.000	0.000	0.000
132	A	234	ARG	1	0.770	0.874	36.310	-0.095	-0.095	0.000	0.000	0.000
133	A	235	ILE	0	-0.023	-0.004	38.447	0.007	0.007	0.000	0.000	0.000
134	A	236	GLN	0	-0.006	0.000	41.602	-0.004	-0.004	0.000	0.000	0.000
135	A	237	PHE	0	-0.002	-0.017	43.569	0.004	0.004	0.000	0.000	0.000
136	A	238	LYS	1	0.931	0.984	47.807	-0.071	-0.071	0.000	0.000	0.000
137	A	239	THR	0	-0.071	-0.075	51.150	0.002	0.002	0.000	0.000	0.000
138	A	240	THR	0	-0.007	-0.003	53.060	-0.001	-0.001	0.000	0.000	0.000
139	A	241	ILE	0	-0.032	-0.016	56.002	-0.001	-0.001	0.000	0.000	0.000
140	A	242	LYS	1	0.916	0.961	58.490	-0.047	-0.047	0.000	0.000	0.000
141	A	243	ASP	-1	-0.824	-0.914	61.187	0.030	0.030	0.000	0.000	0.000
142	A	244	THR	0	-0.120	-0.081	60.860	0.000	0.000	0.000	0.000	0.000
143	A	245	ALA	0	-0.036	-0.010	63.439	0.000	0.000	0.000	0.000	0.000
144	A	246	ASN	0	0.006	-0.009	66.277	0.000	0.000	0.000	0.000	0.000
145	A	247	ASP	-1	-0.824	-0.923	62.981	0.044	0.044	0.000	0.000	0.000
146	A	248	ASN	0	-0.071	-0.040	65.711	0.002	0.002	0.000	0.000	0.000
147	A	249	ASP	-1	-0.958	-0.957	65.562	0.036	0.036	0.000	0.000	0.000
148	A	250	ILE	0	0.021	-0.003	59.868	0.001	0.001	0.000	0.000	0.000
149	A	251	THR	0	-0.022	-0.006	59.942	0.000	0.000	0.000	0.000	0.000
150	A	252	VAL	0	-0.009	-0.006	55.767	0.001	0.001	0.000	0.000	0.000
151	A	253	LYS	1	0.925	0.964	55.028	-0.044	-0.044	0.000	0.000	0.000
152	A	254	GLU	-1	-0.828	-0.935	52.446	0.070	0.070	0.000	0.000	0.000
153	A	255	ASN	0	-0.017	-0.010	51.131	0.003	0.003	0.000	0.000	0.000
154	A	256	GLU	-1	-0.844	-0.888	49.249	0.050	0.050	0.000	0.000	0.000
155	A	257	SER	0	-0.024	-0.018	44.637	0.004	0.004	0.000	0.000	0.000
156	A	258	ASP	-1	-0.805	-0.904	42.109	0.053	0.053	0.000	0.000	0.000
157	A	259	SER	0	-0.063	-0.029	37.915	0.005	0.005	0.000	0.000	0.000
158	A	260	LYS	1	0.873	0.943	36.935	-0.051	-0.051	0.000	0.000	0.000
159	A	261	LEU	0	0.017	0.022	37.675	-0.003	-0.003	0.000	0.000	0.000
160	A	262	GLN	0	0.038	0.011	38.166	-0.001	-0.001	0.000	0.000	0.000
161	A	263	CYS	0	-0.035	-0.003	37.872	0.003	0.003	0.000	0.000	0.000
162	A	264	HIS	0	0.051	0.028	39.854	-0.004	-0.004	0.000	0.000	0.000
163	A	265	ILE	0	-0.017	-0.010	37.850	0.003	0.003	0.000	0.000	0.000
164	A	266	SER	0	0.037	0.016	42.287	-0.005	-0.005	0.000	0.000	0.000
165	A	267	GLY	0	-0.036	-0.041	44.036	0.001	0.001	0.000	0.000	0.000
166	A	268	THR	0	0.003	-0.004	45.543	0.000	0.000	0.000	0.000	0.000
167	A	269	THR	0	0.005	0.027	40.675	0.002	0.002	0.000	0.000	0.000
168	A	270	ASN	0	0.044	0.018	39.956	-0.007	-0.007	0.000	0.000	0.000
169	A	271	PHE	0	-0.003	0.006	36.828	0.003	0.003	0.000	0.000	0.000
170	A	272	MET	0	0.026	0.017	33.778	-0.005	-0.005	0.000	0.000	0.000
171	A	273	ARG	1	0.918	0.956	37.432	-0.091	-0.091	0.000	0.000	0.000
172	A	274	ASN	0	-0.017	-0.030	39.958	-0.005	-0.005	0.000	0.000	0.000
173	A	275	GLY	0	0.145	0.064	41.180	-0.003	-0.003	0.000	0.000	0.000
174	A	276	LEU	0	-0.056	-0.031	37.345	-0.002	-0.002	0.000	0.000	0.000
175	A	277	LEU	0	-0.024	-0.015	41.660	-0.002	-0.002	0.000	0.000	0.000
176	A	278	GLU	-1	-0.950	-0.977	44.981	0.044	0.044	0.000	0.000	0.000
177	A	279	GLY	0	-0.027	-0.006	44.334	-0.003	-0.003	0.000	0.000	0.000
178	A	280	LEU	0	-0.046	-0.015	44.001	0.000	0.000	0.000	0.000	0.000
179	A	281	ASN	0	-0.011	-0.004	47.105	0.000	0.000	0.000	0.000	0.000
180	A	282	GLU	-1	-0.949	-0.968	50.107	0.038	0.038	0.000	0.000	0.000
181	A	283	LYS	1	0.942	0.982	52.645	-0.036	-0.036	0.000	0.000	0.000
182	A	293	ALA	0	0.021	0.010	71.247	-0.001	-0.001	0.000	0.000	0.000
183	A	294	ASN	0	-0.028	-0.028	65.388	0.001	0.001	0.000	0.000	0.000
184	A	295	SER	0	0.014	0.012	65.907	-0.001	-0.001	0.000	0.000	0.000
185	A	296	ILE	0	-0.051	-0.018	60.524	0.000	0.000	0.000	0.000	0.000
186	A	297	TYR	0	0.048	0.048	60.089	0.000	0.000	0.000	0.000	0.000
187	A	298	SER	0	-0.030	-0.019	56.739	-0.001	-0.001	0.000	0.000	0.000
188	A	299	VAL	0	-0.014	-0.010	53.312	0.001	0.001	0.000	0.000	0.000
189	A	300	GLU	-1	-0.964	-0.980	51.964	0.053	0.053	0.000	0.000	0.000
190	A	301	LYS	1	0.918	0.975	47.426	-0.052	-0.052	0.000	0.000	0.000
191	A	302	LYS	1	0.916	0.961	47.437	-0.071	-0.071	0.000	0.000	0.000
192	A	303	ILE	0	-0.016	-0.009	41.446	-0.001	-0.001	0.000	0.000	0.000
193	A	304	SER	0	0.007	-0.010	45.501	0.003	0.003	0.000	0.000	0.000
194	A	305	ARG	1	0.834	0.913	38.859	-0.110	-0.110	0.000	0.000	0.000
195	A	306	LEU	0	0.005	0.005	38.310	-0.004	-0.004	0.000	0.000	0.000
196	A	307	PRO	0	-0.002	0.031	35.838	0.005	0.005	0.000	0.000	0.000
197	A	308	LYS	1	0.914	0.965	29.767	-0.197	-0.197	0.000	0.000	0.000
198	A	309	PHE	0	-0.037	-0.022	27.230	0.020	0.020	0.000	0.000	0.000
199	A	310	LEU	0	0.044	0.023	32.006	-0.012	-0.012	0.000	0.000	0.000
200	A	311	THR	0	-0.016	-0.022	32.277	0.004	0.004	0.000	0.000	0.000
201	A	312	VAL	0	0.000	-0.005	32.986	-0.005	-0.005	0.000	0.000	0.000
202	A	313	GLN	0	0.049	0.016	33.716	0.002	0.002	0.000	0.000	0.000
203	A	314	TYR	0	-0.027	-0.033	34.031	0.003	0.003	0.000	0.000	0.000
204	A	315	VAL	0	0.063	0.037	36.678	-0.006	-0.006	0.000	0.000	0.000
205	A	316	ARG	1	0.838	0.911	34.062	-0.037	-0.037	0.000	0.000	0.000
206	A	317	PHE	0	0.013	0.012	34.987	-0.006	-0.006	0.000	0.000	0.000
207	A	318	PHE	0	-0.007	0.002	40.548	0.002	0.002	0.000	0.000	0.000
208	A	319	TRP	0	0.047	0.029	44.329	-0.004	-0.004	0.000	0.000	0.000
209	A	320	LYS	1	0.940	0.974	46.613	0.007	0.007	0.000	0.000	0.000
210	A	321	ARG	1	0.947	0.953	48.831	-0.010	-0.010	0.000	0.000	0.000
211	A	322	SER	0	-0.019	-0.009	51.781	-0.002	-0.002	0.000	0.000	0.000
212	A	323	THR	0	0.050	0.009	48.402	0.000	0.000	0.000	0.000	0.000
213	A	324	ASN	0	0.002	0.012	51.360	-0.002	-0.002	0.000	0.000	0.000
214	A	325	LYS	1	0.944	0.995	44.169	0.025	0.025	0.000	0.000	0.000
215	A	326	LYS	1	0.942	0.977	42.415	0.015	0.015	0.000	0.000	0.000
216	A	327	SER	0	-0.017	-0.016	42.675	-0.005	-0.005	0.000	0.000	0.000
217	A	328	LYS	1	0.896	0.939	33.442	0.004	0.004	0.000	0.000	0.000
218	A	329	ILE	0	-0.049	-0.006	40.472	-0.003	-0.003	0.000	0.000	0.000
219	A	330	LEU	0	0.022	0.001	36.638	0.003	0.003	0.000	0.000	0.000
220	A	331	ARG	1	0.845	0.942	37.172	-0.033	-0.033	0.000	0.000	0.000
221	A	332	LYS	1	0.979	0.998	33.440	-0.054	-0.054	0.000	0.000	0.000
222	A	333	VAL	0	-0.020	-0.002	35.298	0.001	0.001	0.000	0.000	0.000
223	A	334	VAL	0	0.001	-0.005	32.616	0.003	0.003	0.000	0.000	0.000
224	A	335	PHE	0	0.008	0.025	27.348	-0.003	-0.003	0.000	0.000	0.000
225	A	336	PRO	0	-0.008	0.009	31.144	0.004	0.004	0.000	0.000	0.000
226	A	337	PHE	0	0.025	-0.003	23.912	0.005	0.005	0.000	0.000	0.000
227	A	338	GLN	0	-0.018	-0.004	28.190	0.000	0.000	0.000	0.000	0.000
228	A	339	LEU	0	-0.035	-0.005	30.500	-0.012	-0.012	0.000	0.000	0.000
229	A	340	ASP	-1	-0.789	-0.894	33.604	0.152	0.152	0.000	0.000	0.000
230	A	341	VAL	0	0.010	-0.009	36.808	-0.008	-0.008	0.000	0.000	0.000
231	A	342	ALA	0	0.062	0.022	39.601	-0.006	-0.006	0.000	0.000	0.000
232	A	343	ASP	-1	-0.884	-0.948	42.380	0.090	0.090	0.000	0.000	0.000
233	A	344	MET	0	-0.040	-0.012	41.274	-0.005	-0.005	0.000	0.000	0.000
234	A	345	LEU	0	-0.025	0.010	41.805	-0.003	-0.003	0.000	0.000	0.000
235	A	346	THR	0	0.004	-0.006	45.666	-0.002	-0.002	0.000	0.000	0.000
236	A	347	PRO	0	0.036	0.008	48.305	0.005	0.005	0.000	0.000	0.000
237	A	348	GLU	-1	-0.909	-0.955	49.683	0.083	0.083	0.000	0.000	0.000
238	A	349	TYR	0	0.009	-0.029	42.033	0.005	0.005	0.000	0.000	0.000
239	A	350	ALA	0	0.005	-0.006	44.776	0.007	0.007	0.000	0.000	0.000
240	A	351	ALA	0	-0.018	-0.005	45.055	0.007	0.007	0.000	0.000	0.000
241	A	352	GLU	-1	-0.938	-0.966	45.249	0.114	0.114	0.000	0.000	0.000
242	A	353	LYS	1	0.815	0.911	40.336	-0.129	-0.129	0.000	0.000	0.000
243	A	354	VAL	0	0.006	-0.012	40.787	0.010	0.010	0.000	0.000	0.000
244	A	355	LYS	1	0.869	0.948	41.903	-0.146	-0.146	0.000	0.000	0.000
245	A	356	VAL	0	-0.004	-0.006	37.789	0.008	0.008	0.000	0.000	0.000
246	A	357	ARG	1	0.850	0.903	36.795	-0.138	-0.138	0.000	0.000	0.000
247	A	358	ASP	-1	-0.889	-0.951	37.310	0.165	0.165	0.000	0.000	0.000
248	A	359	GLU	-1	-0.848	-0.921	38.811	0.183	0.183	0.000	0.000	0.000
249	A	360	LEU	0	0.000	0.004	33.683	0.013	0.013	0.000	0.000	0.000
250	A	361	ARG	1	0.940	0.964	33.553	-0.159	-0.159	0.000	0.000	0.000
251	A	362	LYS	1	0.878	0.951	34.256	-0.172	-0.172	0.000	0.000	0.000
252	A	363	VAL	0	0.013	0.019	30.839	0.009	0.009	0.000	0.000	0.000
253	A	364	GLU	-1	-0.917	-0.972	28.854	0.294	0.294	0.000	0.000	0.000
254	A	365	LYS	1	0.854	0.939	29.575	-0.228	-0.228	0.000	0.000	0.000
255	A	366	GLU	-1	-0.801	-0.893	31.132	0.314	0.314	0.000	0.000	0.000
256	A	367	LYS	1	0.932	0.953	22.989	-0.474	-0.474	0.000	0.000	0.000
257	A	368	ASN	0	-0.057	-0.038	26.313	0.052	0.052	0.000	0.000	0.000
258	A	369	GLU	-1	-0.918	-0.942	27.077	0.310	0.310	0.000	0.000	0.000
259	A	370	LYS	1	0.767	0.903	23.697	-0.324	-0.324	0.000	0.000	0.000
260	A	387	VAL	0	-0.029	-0.029	14.223	0.005	0.005	0.000	0.000	0.000
261	A	388	MET	0	0.001	0.022	11.814	0.007	0.007	0.000	0.000	0.000
262	A	389	THR	0	-0.007	-0.006	8.842	0.193	0.193	0.000	0.000	0.000
263	A	390	PRO	0	0.043	0.002	4.538	0.034	0.162	-0.001	-0.005	-0.121
264	A	391	ARG	1	0.801	0.890	6.065	-0.508	-0.508	0.000	0.000	0.000
265	A	392	GLU	-1	-0.801	-0.906	6.963	0.912	0.912	0.000	0.000	0.000
266	A	393	GLN	0	0.005	-0.001	8.538	0.258	0.258	0.000	0.000	0.000
267	A	394	TYR	0	-0.023	-0.009	6.111	-0.073	-0.073	0.000	0.000	0.000
268	A	395	GLU	-1	-0.811	-0.901	8.218	0.772	0.772	0.000	0.000	0.000
269	A	396	THR	0	0.019	0.010	10.823	-0.300	-0.300	0.000	0.000	0.000
270	A	397	GLN	0	-0.039	-0.021	11.064	-0.137	-0.137	0.000	0.000	0.000
271	A	398	VAL	0	-0.035	-0.018	10.505	-0.153	-0.153	0.000	0.000	0.000
272	A	399	ALA	0	0.029	0.017	13.215	-0.167	-0.167	0.000	0.000	0.000
273	A	400	LEU	0	-0.019	-0.013	15.689	-0.113	-0.113	0.000	0.000	0.000
274	A	401	ASN	0	0.014	0.008	13.815	-0.140	-0.140	0.000	0.000	0.000
275	A	402	GLU	-1	-0.973	-0.985	17.334	0.519	0.519	0.000	0.000	0.000
276	A	403	SER	0	0.057	0.038	19.165	-0.086	-0.086	0.000	0.000	0.000
277	A	404	GLU	-1	-0.975	-0.976	20.602	0.689	0.689	0.000	0.000	0.000
278	A	405	LYS	1	0.878	0.934	19.550	-0.592	-0.592	0.000	0.000	0.000
279	A	406	ASP	-1	-0.873	-0.944	22.603	0.422	0.422	0.000	0.000	0.000
280	A	407	GLN	0	-0.015	-0.021	24.757	-0.009	-0.009	0.000	0.000	0.000
281	A	408	TRP	0	0.021	0.012	24.460	-0.054	-0.054	0.000	0.000	0.000
282	A	409	LEU	0	-0.070	-0.033	24.935	-0.035	-0.035	0.000	0.000	0.000
283	A	410	GLU	-1	-0.918	-0.962	28.396	0.258	0.258	0.000	0.000	0.000
284	A	411	GLU	-1	-0.913	-0.949	30.647	0.267	0.267	0.000	0.000	0.000
285	A	412	TYR	0	-0.026	-0.033	27.749	-0.013	-0.013	0.000	0.000	0.000
286	A	413	LYS	1	0.976	0.992	32.586	-0.256	-0.256	0.000	0.000	0.000
287	A	414	LYS	1	0.833	0.927	34.380	-0.282	-0.282	0.000	0.000	0.000
288	A	415	HIS	0	-0.038	-0.014	35.845	-0.023	-0.023	0.000	0.000	0.000
289	A	416	PHE	0	-0.042	-0.015	32.415	-0.007	-0.007	0.000	0.000	0.000
290	A	417	PRO	0	0.001	-0.001	38.482	-0.003	-0.003	0.000	0.000	0.000
291	A	418	PRO	0	0.016	-0.009	41.805	0.001	0.001	0.000	0.000	0.000
292	A	419	ASN	0	-0.042	-0.014	44.011	0.001	0.001	0.000	0.000	0.000
293	A	420	LEU	0	-0.047	0.003	37.321	-0.004	-0.004	0.000	0.000	0.000
294	A	421	GLU	-1	-0.771	-0.874	41.728	0.105	0.105	0.000	0.000	0.000
295	A	422	LYS	1	0.949	0.950	35.178	-0.139	-0.139	0.000	0.000	0.000
296	A	423	GLY	0	0.038	0.020	35.656	-0.007	-0.007	0.000	0.000	0.000
297	A	424	GLU	-1	-0.784	-0.849	36.699	0.123	0.123	0.000	0.000	0.000
298	A	425	ASN	0	-0.064	-0.042	34.491	0.023	0.023	0.000	0.000	0.000
299	A	426	PRO	0	0.012	0.007	34.575	-0.009	-0.009	0.000	0.000	0.000
300	A	427	SER	0	0.017	0.022	35.178	-0.008	-0.008	0.000	0.000	0.000
301	A	428	CYS	0	-0.007	-0.002	37.894	-0.003	-0.003	0.000	0.000	0.000
302	A	429	VAL	0	0.021	0.007	32.492	-0.005	-0.005	0.000	0.000	0.000
303	A	430	TYR	0	-0.034	-0.026	31.118	0.004	0.004	0.000	0.000	0.000
304	A	431	ASN	0	0.048	0.021	26.194	-0.007	-0.007	0.000	0.000	0.000
305	A	432	LEU	0	-0.056	-0.014	25.633	-0.001	-0.001	0.000	0.000	0.000
306	A	433	ILE	0	-0.005	-0.017	23.221	0.030	0.030	0.000	0.000	0.000
307	A	434	GLY	0	0.020	0.011	22.448	0.011	0.011	0.000	0.000	0.000
308	A	435	VAL	0	-0.013	0.005	24.090	-0.006	-0.006	0.000	0.000	0.000
309	A	436	ILE	0	0.006	0.012	24.835	-0.007	-0.007	0.000	0.000	0.000
310	A	437	THR	0	-0.040	-0.032	26.026	0.005	0.005	0.000	0.000	0.000
311	A	438	HIS	0	0.078	0.034	28.210	-0.003	-0.003	0.000	0.000	0.000
312	A	439	GLN	0	-0.033	-0.019	29.053	0.001	0.001	0.000	0.000	0.000
313	A	440	GLY	0	0.036	0.000	31.554	-0.008	-0.008	0.000	0.000	0.000
314	A	441	ALA	0	0.007	0.004	34.868	0.007	0.007	0.000	0.000	0.000
315	A	442	ASN	0	-0.037	-0.018	37.912	0.003	0.003	0.000	0.000	0.000
316	A	443	SER	0	0.072	0.032	36.831	-0.005	-0.005	0.000	0.000	0.000
317	A	444	GLU	-1	-0.868	-0.940	36.901	-0.028	-0.028	0.000	0.000	0.000
318	A	445	SER	0	-0.012	-0.020	36.510	-0.006	-0.006	0.000	0.000	0.000
319	A	446	GLY	0	-0.008	-0.006	33.000	0.005	0.005	0.000	0.000	0.000
320	A	447	HIS	1	0.802	0.851	24.255	0.077	0.077	0.000	0.000	0.000
321	A	448	TYR	0	0.024	-0.033	28.143	0.012	0.012	0.000	0.000	0.000
322	A	449	GLN	0	-0.070	-0.038	22.883	-0.036	-0.036	0.000	0.000	0.000
323	A	450	ALA	0	0.037	0.030	21.942	0.013	0.013	0.000	0.000	0.000
324	A	451	PHE	0	-0.039	-0.020	20.213	-0.018	-0.018	0.000	0.000	0.000
325	A	452	ILE	0	0.000	0.001	18.376	0.005	0.005	0.000	0.000	0.000
326	A	453	ARG	1	0.867	0.929	17.957	-0.306	-0.306	0.000	0.000	0.000
327	A	454	ASP	-1	-0.815	-0.926	13.480	0.776	0.776	0.000	0.000	0.000
328	A	455	GLU	-1	-0.892	-0.959	16.301	0.344	0.344	0.000	0.000	0.000
329	A	456	LEU	0	-0.057	-0.022	14.289	-0.029	-0.029	0.000	0.000	0.000
330	A	457	ASP	-1	-0.856	-0.931	14.231	0.831	0.831	0.000	0.000	0.000
331	A	458	GLU	-1	-0.916	-0.969	16.223	0.353	0.353	0.000	0.000	0.000
332	A	459	ASN	0	0.008	0.010	17.513	-0.127	-0.127	0.000	0.000	0.000
333	A	460	LYS	1	0.894	0.978	8.876	-1.180	-1.180	0.000	0.000	0.000
334	A	461	TRP	0	0.039	0.008	15.720	-0.038	-0.038	0.000	0.000	0.000
335	A	462	TYR	0	-0.052	-0.030	10.656	0.009	0.009	0.000	0.000	0.000
336	A	463	LYS	1	0.909	0.971	15.735	0.051	0.051	0.000	0.000	0.000
337	A	464	PHE	0	0.026	-0.005	16.013	-0.040	-0.040	0.000	0.000	0.000
338	A	465	ASN	0	0.000	0.002	18.741	0.020	0.020	0.000	0.000	0.000
339	A	466	ASP	-1	-0.788	-0.896	20.565	-0.133	-0.133	0.000	0.000	0.000
340	A	467	ASP	-1	-0.904	-0.950	18.453	-0.241	-0.241	0.000	0.000	0.000
341	A	468	LYS	1	0.915	0.964	16.344	0.209	0.209	0.000	0.000	0.000
342	A	469	VAL	0	0.015	0.011	12.958	0.048	0.048	0.000	0.000	0.000
343	A	470	SER	0	-0.059	-0.029	12.489	-0.072	-0.072	0.000	0.000	0.000
344	A	471	VAL	0	0.023	0.006	10.052	0.056	0.056	0.000	0.000	0.000
345	A	472	VAL	0	-0.063	-0.035	13.145	-0.065	-0.065	0.000	0.000	0.000
346	A	473	GLU	-1	-0.852	-0.922	16.471	0.250	0.250	0.000	0.000	0.000
347	A	474	LYS	1	0.978	0.981	18.442	-0.271	-0.271	0.000	0.000	0.000
348	A	475	GLU	-1	-0.796	-0.898	21.769	0.177	0.177	0.000	0.000	0.000
349	A	476	LYS	1	0.893	0.957	20.631	-0.040	-0.040	0.000	0.000	0.000
350	A	477	ILE	0	-0.017	0.007	20.476	-0.022	-0.022	0.000	0.000	0.000
351	A	478	GLU	-1	-0.844	-0.929	23.967	0.138	0.138	0.000	0.000	0.000
352	A	479	SER	0	-0.120	-0.080	25.620	-0.018	-0.018	0.000	0.000	0.000
353	A	480	LEU	0	-0.009	-0.002	24.110	-0.015	-0.015	0.000	0.000	0.000
354	A	481	ALA	0	0.023	0.020	28.326	-0.005	-0.005	0.000	0.000	0.000
355	A	482	GLY	0	0.024	0.014	31.534	-0.004	-0.004	0.000	0.000	0.000
356	A	483	GLY	0	-0.010	-0.003	33.139	0.003	0.003	0.000	0.000	0.000
357	A	484	GLY	0	-0.023	-0.007	34.728	-0.004	-0.004	0.000	0.000	0.000
358	A	485	GLU	-1	-0.918	-0.977	35.120	-0.032	-0.032	0.000	0.000	0.000
359	A	486	SER	0	-0.048	-0.011	30.340	-0.005	-0.005	0.000	0.000	0.000
360	A	487	ASP	-1	-0.828	-0.918	25.943	-0.002	-0.002	0.000	0.000	0.000
361	A	488	SER	0	-0.055	-0.015	29.295	0.010	0.010	0.000	0.000	0.000
362	A	489	ALA	0	0.033	-0.003	29.395	-0.005	-0.005	0.000	0.000	0.000
363	A	490	LEU	0	-0.063	-0.021	30.290	-0.006	-0.006	0.000	0.000	0.000
364	A	491	ILE	0	0.023	0.019	30.505	0.002	0.002	0.000	0.000	0.000
365	A	492	LEU	0	-0.025	-0.004	28.830	0.004	0.004	0.000	0.000	0.000
366	A	493	MET	0	0.005	0.017	26.935	-0.003	-0.003	0.000	0.000	0.000
367	A	494	TYR	0	0.006	-0.026	27.518	0.013	0.013	0.000	0.000	0.000
368	A	495	LYS	1	0.914	0.970	24.965	-0.296	-0.296	0.000	0.000	0.000
369	A	496	GLY	0	0.029	0.018	29.116	0.008	0.008	0.000	0.000	0.000
370	A	497	PHE	0	-0.065	-0.047	29.592	0.018	0.018	0.000	0.000	0.000
371	A	498	GLY	0	0.047	0.022	29.379	-0.011	-0.011	0.000	0.000	0.000
372	A	499	LEU	0	-0.065	-0.011	26.051	0.009	0.009	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:GLN)