FMO DATABASE

FMODB ID: GN3L1

Calculation Name: 3MSV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MSV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9USJ7

Base Structure: X-ray

Registration Date: 2023-06-20

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	352
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5538262.281201
FMO2-HF: Nuclear repulsion	5398969.900217
FMO2-HF: Total energy	-139292.380984
FMO2-MP2: Total energy	-139705.139605

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:13:ALA)

Summations of interaction energy for fragment #1(A:13:ALA)

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.
-3.708	-8.08	16.787	-5.749	-6.667	0.009

Interaction energy analysis for fragmet #1(A:13:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.002

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	15	LEU	0	0.053	0.019	2.783	-1.266	0.780	0.094	-0.894	-1.247	0.000
4	A	16	LYS	1	0.958	0.978	1.744	-0.758	-7.917	16.690	-4.636	-4.895	0.008
5	A	17	LYS	1	0.973	0.991	3.593	0.450	1.085	0.004	-0.213	-0.426	0.001
6	A	18	GLN	0	0.095	0.049	5.302	0.116	0.222	-0.001	-0.006	-0.099	0.000
7	A	19	GLN	0	-0.060	-0.027	6.786	0.449	0.449	0.000	0.000	0.000	0.000
8	A	20	GLN	0	0.036	0.001	6.611	0.180	0.180	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.019	0.028	8.389	0.007	0.007	0.000	0.000	0.000	0.000
10	A	22	GLU	-1	-0.872	-0.950	10.423	0.049	0.049	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.849	0.919	10.629	-0.488	-0.488	0.000	0.000	0.000	0.000
12	A	24	GLN	0	0.003	0.017	11.847	0.054	0.054	0.000	0.000	0.000	0.000
13	A	25	LYS	1	0.898	0.957	14.374	0.135	0.135	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.033	-0.016	15.683	0.026	0.026	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.855	-0.857	17.084	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	28	ALA	0	0.027	0.007	18.367	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	29	SER	0	-0.019	-0.010	20.212	0.002	0.002	0.000	0.000	0.000	0.000
18	A	30	TYR	0	-0.108	-0.055	22.001	0.008	0.008	0.000	0.000	0.000	0.000
19	A	31	GLU	-1	-0.800	-0.907	21.986	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	32	LEU	0	-0.037	0.001	23.520	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	33	SER	0	-0.085	-0.031	26.278	0.003	0.003	0.000	0.000	0.000	0.000
22	A	62	GLU	-1	-0.945	-0.995	43.864	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	63	GLU	-1	-0.926	-0.927	36.250	-0.056	-0.056	0.000	0.000	0.000	0.000
24	A	64	ASP	-1	-0.926	-0.996	39.399	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	65	ASN	0	-0.026	-0.030	41.073	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	66	ILE	0	0.007	0.009	36.233	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	67	SER	0	-0.004	0.005	37.250	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	68	GLN	0	0.010	-0.014	38.240	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	69	LEU	0	-0.034	-0.009	39.735	0.001	0.001	0.000	0.000	0.000	0.000
30	A	70	TRP	0	-0.029	-0.032	32.947	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	71	GLY	0	0.082	0.068	38.135	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	72	LEU	0	-0.050	-0.022	40.276	0.001	0.001	0.000	0.000	0.000	0.000
33	A	73	TYR	0	0.019	0.007	35.381	0.002	0.002	0.000	0.000	0.000	0.000
34	A	74	GLU	-1	-0.866	-0.944	35.734	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	75	MET	0	-0.003	-0.001	38.763	0.001	0.001	0.000	0.000	0.000	0.000
36	A	76	SER	0	-0.120	-0.076	40.870	0.001	0.001	0.000	0.000	0.000	0.000
37	A	77	ARG	1	0.795	0.897	36.833	0.079	0.079	0.000	0.000	0.000	0.000
38	A	78	GLU	-1	-0.896	-0.935	40.132	-0.071	-0.071	0.000	0.000	0.000	0.000
39	A	79	LYS	1	0.875	0.934	41.787	0.053	0.053	0.000	0.000	0.000	0.000
40	A	80	LEU	0	-0.023	0.001	39.819	0.002	0.002	0.000	0.000	0.000	0.000
41	A	81	GLU	-1	-0.834	-0.865	38.765	-0.086	-0.086	0.000	0.000	0.000	0.000
42	A	82	ASN	0	-0.123	-0.066	41.864	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	83	ASP	-1	-0.936	-0.975	44.808	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	84	ASP	-1	-0.906	-0.935	46.593	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	85	ILE	0	0.081	0.007	46.429	0.000	0.000	0.000	0.000	0.000	0.000
46	A	86	ASP	-1	-0.919	-0.958	47.817	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	87	ALA	0	-0.043	-0.019	49.076	0.001	0.001	0.000	0.000	0.000	0.000
48	A	88	SER	0	-0.019	-0.023	43.475	0.000	0.000	0.000	0.000	0.000	0.000
49	A	89	VAL	0	0.040	0.010	45.662	0.000	0.000	0.000	0.000	0.000	0.000
50	A	90	SER	0	-0.077	-0.047	47.508	0.002	0.002	0.000	0.000	0.000	0.000
51	A	91	LEU	0	0.007	0.031	44.948	0.001	0.001	0.000	0.000	0.000	0.000
52	A	92	VAL	0	0.040	0.050	42.455	0.000	0.000	0.000	0.000	0.000	0.000
53	A	93	PHE	0	-0.003	-0.023	44.684	0.001	0.001	0.000	0.000	0.000	0.000
54	A	94	GLY	0	-0.030	-0.010	47.536	0.002	0.002	0.000	0.000	0.000	0.000
55	A	95	THR	0	0.011	-0.019	40.939	0.000	0.000	0.000	0.000	0.000	0.000
56	A	96	ILE	0	-0.002	0.004	43.577	0.001	0.001	0.000	0.000	0.000	0.000
57	A	97	HIS	0	-0.015	-0.010	45.015	0.002	0.002	0.000	0.000	0.000	0.000
58	A	98	GLU	-1	-0.853	-0.919	45.212	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	99	ALA	0	0.010	0.006	42.337	0.001	0.001	0.000	0.000	0.000	0.000
60	A	100	ASP	-1	-0.867	-0.904	44.055	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	101	ARG	1	0.773	0.877	46.810	0.037	0.037	0.000	0.000	0.000	0.000
62	A	102	ILE	0	0.014	0.004	42.503	0.002	0.002	0.000	0.000	0.000	0.000
63	A	103	LEU	0	-0.002	0.020	42.102	0.002	0.002	0.000	0.000	0.000	0.000
64	A	104	ARG	1	0.874	0.954	45.455	0.029	0.029	0.000	0.000	0.000	0.000
65	A	105	ASN	0	-0.067	-0.034	48.148	0.003	0.003	0.000	0.000	0.000	0.000
66	A	106	THR	0	-0.012	-0.019	42.799	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	107	GLU	-1	-0.989	-0.991	46.216	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.820	-0.889	42.227	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	109	ILE	0	0.019	-0.002	41.817	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	110	SER	0	-0.089	-0.051	38.274	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	111	THR	0	-0.052	-0.041	37.298	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	112	LEU	0	-0.030	-0.005	37.462	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	113	PRO	0	0.032	0.017	33.596	0.000	0.000	0.000	0.000	0.000	0.000
74	A	114	LYS	1	0.879	0.941	27.570	0.064	0.064	0.000	0.000	0.000	0.000
75	A	115	ASP	-1	-0.829	-0.927	30.720	-0.092	-0.092	0.000	0.000	0.000	0.000
76	A	116	PHE	0	-0.032	-0.002	33.185	0.000	0.000	0.000	0.000	0.000	0.000
77	A	117	HIS	0	0.044	0.026	34.414	0.001	0.001	0.000	0.000	0.000	0.000
78	A	118	ALA	0	0.017	0.025	31.832	0.001	0.001	0.000	0.000	0.000	0.000
79	A	119	ALA	0	0.048	0.042	33.715	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	120	TYR	0	-0.085	-0.082	36.565	0.001	0.001	0.000	0.000	0.000	0.000
81	A	121	SER	0	-0.062	-0.064	34.862	0.000	0.000	0.000	0.000	0.000	0.000
82	A	122	SER	0	0.001	-0.020	34.431	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	123	ALA	0	0.001	0.002	36.453	0.001	0.001	0.000	0.000	0.000	0.000
84	A	124	LEU	0	-0.019	-0.019	39.598	0.002	0.002	0.000	0.000	0.000	0.000
85	A	125	LEU	0	0.035	0.015	34.508	0.002	0.002	0.000	0.000	0.000	0.000
86	A	126	ALA	0	0.009	0.039	38.698	0.000	0.000	0.000	0.000	0.000	0.000
87	A	127	VAL	0	-0.014	-0.005	40.428	0.002	0.002	0.000	0.000	0.000	0.000
88	A	128	SER	0	-0.101	-0.071	39.964	0.001	0.001	0.000	0.000	0.000	0.000
89	A	129	GLU	-1	-0.752	-0.859	38.848	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	130	LEU	0	-0.020	-0.004	41.273	0.001	0.001	0.000	0.000	0.000	0.000
91	A	131	PHE	0	-0.010	-0.004	44.647	0.004	0.004	0.000	0.000	0.000	0.000
92	A	132	GLU	-1	-0.893	-0.942	46.648	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	133	ILE	0	-0.022	-0.004	48.699	0.002	0.002	0.000	0.000	0.000	0.000
94	A	134	ALA	0	-0.031	-0.028	47.402	0.002	0.002	0.000	0.000	0.000	0.000
95	A	135	GLN	0	0.020	0.003	49.445	0.001	0.001	0.000	0.000	0.000	0.000
96	A	136	LYS	1	0.903	0.951	51.274	0.037	0.037	0.000	0.000	0.000	0.000
97	A	137	ARG	1	0.788	0.901	51.768	0.040	0.040	0.000	0.000	0.000	0.000
98	A	138	LEU	0	-0.047	-0.012	48.986	0.001	0.001	0.000	0.000	0.000	0.000
99	A	139	LYS	1	0.941	0.970	53.752	0.025	0.025	0.000	0.000	0.000	0.000
100	A	140	GLU	-1	-0.813	-0.908	54.151	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	141	THR	0	-0.114	-0.092	53.093	0.000	0.000	0.000	0.000	0.000	0.000
102	A	142	ASN	0	-0.057	0.004	49.660	0.000	0.000	0.000	0.000	0.000	0.000
103	A	143	THR	0	0.042	0.018	46.795	0.000	0.000	0.000	0.000	0.000	0.000
104	A	144	GLU	-1	-0.799	-0.899	41.984	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	145	GLU	-1	-0.785	-0.881	41.211	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	146	SER	0	-0.013	-0.001	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	147	TYR	0	-0.001	-0.005	42.466	0.000	0.000	0.000	0.000	0.000	0.000
108	A	148	ILE	0	0.007	0.015	36.813	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	149	ASP	-1	-0.832	-0.916	37.910	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	150	ALA	0	-0.006	0.004	38.823	0.000	0.000	0.000	0.000	0.000	0.000
111	A	151	ALA	0	0.008	0.013	36.668	0.000	0.000	0.000	0.000	0.000	0.000
112	A	152	ILE	0	0.016	0.031	33.727	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	153	GLU	-1	-0.961	-0.985	34.965	-0.032	-0.032	0.000	0.000	0.000	0.000
114	A	154	ARG	1	0.843	0.923	36.921	0.041	0.041	0.000	0.000	0.000	0.000
115	A	155	ALA	0	0.049	0.005	32.055	0.000	0.000	0.000	0.000	0.000	0.000
116	A	156	GLN	0	0.044	0.054	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	157	LEU	0	-0.035	-0.009	33.321	0.002	0.002	0.000	0.000	0.000	0.000
118	A	158	GLY	0	-0.007	-0.006	33.142	0.002	0.002	0.000	0.000	0.000	0.000
119	A	159	LEU	0	-0.069	-0.039	28.084	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	160	ASP	-1	-0.929	-0.958	29.907	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	161	ALA	0	-0.059	0.001	32.647	0.003	0.003	0.000	0.000	0.000	0.000
122	A	162	PRO	0	0.021	0.018	30.946	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	163	GLY	0	0.027	0.001	29.811	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	164	ASN	0	-0.002	-0.019	24.013	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	165	GLU	-1	-0.854	-0.951	22.431	-0.107	-0.107	0.000	0.000	0.000	0.000
126	A	166	SER	0	-0.005	0.011	23.450	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	167	ARG	1	0.928	0.955	25.347	0.110	0.110	0.000	0.000	0.000	0.000
128	A	168	LEU	0	0.004	0.009	28.385	0.003	0.003	0.000	0.000	0.000	0.000
129	A	169	PHE	0	-0.009	-0.007	21.730	0.004	0.004	0.000	0.000	0.000	0.000
130	A	170	LEU	0	0.021	0.019	26.232	0.001	0.001	0.000	0.000	0.000	0.000
131	A	171	ALA	0	-0.006	-0.009	27.380	0.004	0.004	0.000	0.000	0.000	0.000
132	A	172	LEU	0	-0.004	-0.006	27.918	0.005	0.005	0.000	0.000	0.000	0.000
133	A	173	ALA	0	-0.002	0.001	25.869	0.005	0.005	0.000	0.000	0.000	0.000
134	A	174	ARG	1	0.891	0.933	27.921	0.100	0.100	0.000	0.000	0.000	0.000
135	A	175	ALA	0	0.043	0.025	30.800	0.005	0.005	0.000	0.000	0.000	0.000
136	A	176	TYR	0	-0.066	-0.095	28.462	0.005	0.005	0.000	0.000	0.000	0.000
137	A	177	LEU	0	0.011	0.001	27.161	0.004	0.004	0.000	0.000	0.000	0.000
138	A	178	GLU	-1	-0.798	-0.909	31.406	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	179	LYS	1	0.786	0.891	34.394	0.043	0.043	0.000	0.000	0.000	0.000
140	A	180	VAL	0	-0.002	-0.001	30.890	0.005	0.005	0.000	0.000	0.000	0.000
141	A	181	ARG	1	0.833	0.921	34.322	0.064	0.064	0.000	0.000	0.000	0.000
142	A	182	VAL	0	0.037	0.010	36.510	0.003	0.003	0.000	0.000	0.000	0.000
143	A	183	LEU	0	-0.042	-0.011	35.859	0.004	0.004	0.000	0.000	0.000	0.000
144	A	184	VAL	0	0.011	0.005	35.692	0.003	0.003	0.000	0.000	0.000	0.000
145	A	185	TRP	0	0.037	0.030	38.712	0.003	0.003	0.000	0.000	0.000	0.000
146	A	186	ARG	1	0.816	0.872	41.826	0.033	0.033	0.000	0.000	0.000	0.000
147	A	187	HIS	1	0.785	0.895	40.623	0.034	0.034	0.000	0.000	0.000	0.000
148	A	188	ASP	-1	-0.903	-0.940	42.095	-0.037	-0.037	0.000	0.000	0.000	0.000
149	A	189	ASN	0	-0.090	-0.046	44.457	0.002	0.002	0.000	0.000	0.000	0.000
150	A	190	GLU	-1	-0.883	-0.923	46.183	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	191	GLU	-1	-0.903	-0.962	47.512	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	192	SER	0	-0.082	-0.049	46.933	0.001	0.001	0.000	0.000	0.000	0.000
153	A	193	LEU	0	-0.031	-0.023	42.464	0.001	0.001	0.000	0.000	0.000	0.000
154	A	194	ALA	0	0.058	0.063	43.893	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	195	ASN	0	-0.042	-0.043	44.594	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	196	ILE	0	-0.060	-0.016	39.519	0.002	0.002	0.000	0.000	0.000	0.000
157	A	197	PRO	0	-0.008	-0.010	37.066	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	198	VAL	0	0.072	0.034	35.200	0.001	0.001	0.000	0.000	0.000	0.000
159	A	199	THR	0	0.081	0.037	32.046	0.000	0.000	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.022	0.004	32.931	0.000	0.000	0.000	0.000	0.000	0.000
161	A	201	LEU	0	-0.049	-0.037	34.733	0.001	0.001	0.000	0.000	0.000	0.000
162	A	202	VAL	0	0.000	0.006	31.848	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	203	ASN	0	0.102	0.092	29.115	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	204	PRO	0	0.016	0.019	28.731	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	205	TYR	0	-0.034	-0.030	29.422	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	206	ILE	0	0.034	0.027	25.861	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	207	GLU	-1	-0.881	-0.947	24.066	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	208	LYS	1	0.910	0.957	24.454	0.032	0.032	0.000	0.000	0.000	0.000
169	A	209	ALA	0	0.026	0.007	25.594	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	210	ILE	0	0.015	0.009	20.207	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	211	GLN	0	-0.059	-0.019	20.891	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	212	TYR	0	-0.034	-0.026	21.190	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	213	LEU	0	0.026	0.010	21.680	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	214	ARG	1	0.838	0.912	14.621	0.193	0.193	0.000	0.000	0.000	0.000
175	A	215	PRO	0	-0.007	-0.022	16.742	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	216	LEU	0	-0.002	0.025	17.719	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	217	ALA	0	0.020	0.002	16.867	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	218	GLN	0	-0.093	-0.031	11.781	-0.174	-0.174	0.000	0.000	0.000	0.000
179	A	219	ASP	-1	-0.902	-0.969	12.431	-0.662	-0.662	0.000	0.000	0.000	0.000
180	A	220	SER	0	-0.089	-0.046	13.431	0.021	0.021	0.000	0.000	0.000	0.000
181	A	221	THR	0	-0.052	-0.010	15.101	0.064	0.064	0.000	0.000	0.000	0.000
182	A	222	GLU	-1	-0.950	-0.968	18.572	-0.209	-0.209	0.000	0.000	0.000	0.000
183	A	223	TYR	0	-0.004	-0.009	20.345	0.014	0.014	0.000	0.000	0.000	0.000
184	A	224	PHE	0	-0.026	-0.022	22.998	0.013	0.013	0.000	0.000	0.000	0.000
185	A	225	ASP	-1	-0.808	-0.907	26.367	-0.116	-0.116	0.000	0.000	0.000	0.000
186	A	226	ALA	0	0.009	0.017	29.686	0.004	0.004	0.000	0.000	0.000	0.000
187	A	227	LEU	0	-0.062	-0.012	23.283	0.002	0.002	0.000	0.000	0.000	0.000
188	A	228	THR	0	0.060	0.029	27.709	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	229	PRO	0	0.077	0.027	29.331	0.000	0.000	0.000	0.000	0.000	0.000
190	A	230	ASP	-1	-0.836	-0.917	30.297	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	231	SER	0	-0.053	-0.035	29.630	0.002	0.002	0.000	0.000	0.000	0.000
192	A	232	LEU	0	0.044	0.024	25.250	0.002	0.002	0.000	0.000	0.000	0.000
193	A	233	ARG	1	0.904	0.964	29.094	0.083	0.083	0.000	0.000	0.000	0.000
194	A	234	PRO	0	0.033	0.002	30.340	0.001	0.001	0.000	0.000	0.000	0.000
195	A	235	LEU	0	0.009	-0.007	24.363	0.003	0.003	0.000	0.000	0.000	0.000
196	A	236	TYR	0	0.008	0.009	27.989	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	237	ILE	0	-0.041	0.004	30.506	0.004	0.004	0.000	0.000	0.000	0.000
198	A	238	LEU	0	-0.019	-0.009	23.683	0.004	0.004	0.000	0.000	0.000	0.000
199	A	239	SER	0	0.021	0.007	26.661	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	240	SER	0	0.028	-0.001	27.666	0.004	0.004	0.000	0.000	0.000	0.000
201	A	241	TYR	0	-0.065	-0.061	28.361	0.008	0.008	0.000	0.000	0.000	0.000
202	A	242	LEU	0	-0.012	-0.037	23.435	0.004	0.004	0.000	0.000	0.000	0.000
203	A	243	PHE	0	-0.007	0.019	27.586	0.002	0.002	0.000	0.000	0.000	0.000
204	A	244	GLN	0	-0.017	-0.009	29.484	0.001	0.001	0.000	0.000	0.000	0.000
205	A	245	PHE	0	-0.053	-0.033	30.913	0.008	0.008	0.000	0.000	0.000	0.000
206	A	246	GLY	0	0.062	0.036	27.601	0.002	0.002	0.000	0.000	0.000	0.000
207	A	247	ASP	-1	-0.906	-0.954	27.594	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	248	GLN	0	-0.135	-0.084	29.272	0.005	0.005	0.000	0.000	0.000	0.000
209	A	249	PHE	0	-0.077	-0.026	23.973	0.004	0.004	0.000	0.000	0.000	0.000
210	A	250	SER	0	-0.047	-0.088	20.449	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	251	GLU	-1	-0.769	-0.864	19.989	-0.119	-0.119	0.000	0.000	0.000	0.000
212	A	252	ALA	0	-0.029	-0.030	16.183	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	253	PHE	0	0.032	0.039	17.169	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	254	LEU	0	0.066	0.042	19.373	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	255	LEU	0	0.015	0.016	16.393	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	256	ASP	-1	-0.823	-0.894	14.815	-0.307	-0.307	0.000	0.000	0.000	0.000
217	A	257	VAL	0	-0.010	-0.019	16.260	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	258	CYS	0	0.021	0.005	19.399	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	259	SER	0	-0.061	-0.025	15.312	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	260	ILE	0	-0.014	-0.014	16.442	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	261	ILE	0	0.016	0.014	18.108	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	262	THR	0	0.001	0.005	19.257	0.008	0.008	0.000	0.000	0.000	0.000
223	A	263	ALA	0	-0.031	-0.020	16.628	0.001	0.001	0.000	0.000	0.000	0.000
224	A	264	LEU	0	-0.031	-0.010	18.672	0.004	0.004	0.000	0.000	0.000	0.000
225	A	265	TRP	0	0.048	0.021	21.584	0.012	0.012	0.000	0.000	0.000	0.000
226	A	266	LEU	0	0.012	0.011	19.300	0.010	0.010	0.000	0.000	0.000	0.000
227	A	267	LYS	1	0.837	0.926	17.864	0.347	0.347	0.000	0.000	0.000	0.000
228	A	268	SER	0	-0.065	-0.047	21.941	0.017	0.017	0.000	0.000	0.000	0.000
229	A	269	VAL	0	-0.034	-0.021	24.849	0.019	0.019	0.000	0.000	0.000	0.000
230	A	270	VAL	0	-0.023	0.001	20.168	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	271	ASP	-1	-0.854	-0.905	23.612	-0.160	-0.160	0.000	0.000	0.000	0.000
232	A	272	PRO	0	-0.014	-0.002	24.856	0.010	0.010	0.000	0.000	0.000	0.000
233	A	273	ASN	0	-0.069	-0.045	27.523	0.013	0.013	0.000	0.000	0.000	0.000
234	A	274	THR	0	-0.006	-0.004	28.254	0.009	0.009	0.000	0.000	0.000	0.000
235	A	275	PRO	0	0.021	0.004	30.929	0.000	0.000	0.000	0.000	0.000	0.000
236	A	276	ALA	0	0.038	0.004	33.117	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	277	TYR	0	0.036	0.025	33.804	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	278	TYR	0	-0.016	-0.063	31.980	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	279	LYS	1	0.836	0.919	28.612	0.147	0.147	0.000	0.000	0.000	0.000
240	A	280	LEU	0	-0.005	-0.007	30.104	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	281	ILE	0	0.030	0.024	31.959	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	282	ALA	0	-0.001	0.005	26.900	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	283	GLN	0	0.008	-0.005	25.092	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	284	GLU	-1	-0.876	-0.937	28.458	-0.106	-0.106	0.000	0.000	0.000	0.000
245	A	285	ALA	0	0.028	0.022	27.884	0.003	0.003	0.000	0.000	0.000	0.000
246	A	286	VAL	0	-0.012	-0.002	23.504	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	287	LEU	0	-0.014	0.004	25.833	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	288	ASN	0	-0.042	-0.020	28.210	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	289	ASN	0	0.012	-0.009	24.284	0.003	0.003	0.000	0.000	0.000	0.000
250	A	290	TYR	0	-0.036	-0.024	20.528	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	291	THR	0	-0.038	-0.026	25.506	0.008	0.008	0.000	0.000	0.000	0.000
252	A	292	THR	0	0.048	0.031	27.596	0.008	0.008	0.000	0.000	0.000	0.000
253	A	293	PHE	0	-0.033	-0.019	20.407	0.000	0.000	0.000	0.000	0.000	0.000
254	A	294	ALA	0	-0.030	-0.034	25.724	0.005	0.005	0.000	0.000	0.000	0.000
255	A	295	GLU	-1	-0.884	-0.944	27.457	-0.077	-0.077	0.000	0.000	0.000	0.000
256	A	296	TYR	0	0.036	0.030	24.318	0.004	0.004	0.000	0.000	0.000	0.000
257	A	297	TYR	0	-0.107	-0.092	21.284	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	298	MET	0	-0.013	-0.019	27.734	0.004	0.004	0.000	0.000	0.000	0.000
259	A	299	ASP	-1	-0.850	-0.909	31.204	-0.061	-0.061	0.000	0.000	0.000	0.000
260	A	300	LEU	0	-0.141	-0.075	26.871	0.008	0.008	0.000	0.000	0.000	0.000
261	A	301	LEU	0	-0.088	-0.043	30.551	0.005	0.005	0.000	0.000	0.000	0.000
262	A	302	ASP	-1	-0.911	-0.940	32.414	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	303	ASN	0	-0.079	-0.031	34.638	0.005	0.005	0.000	0.000	0.000	0.000
264	A	304	SER	0	-0.084	-0.052	31.208	0.004	0.004	0.000	0.000	0.000	0.000
265	A	305	GLU	-1	-0.893	-0.925	34.316	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	306	SER	0	-0.104	-0.045	29.621	0.002	0.002	0.000	0.000	0.000	0.000
267	A	307	ASN	0	-0.032	-0.019	26.984	0.001	0.001	0.000	0.000	0.000	0.000
268	A	308	VAL	0	0.128	0.036	28.193	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	309	ASP	-1	-0.859	-0.928	27.723	-0.056	-0.056	0.000	0.000	0.000	0.000
270	A	310	ASP	-1	-0.965	-0.982	22.624	-0.095	-0.095	0.000	0.000	0.000	0.000
271	A	311	LEU	0	0.032	0.004	24.639	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	312	ILE	0	0.058	0.039	26.802	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	313	ASN	0	-0.032	-0.010	23.725	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	314	LYS	1	0.776	0.875	19.940	0.093	0.093	0.000	0.000	0.000	0.000
275	A	315	ALA	0	0.060	0.035	23.365	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	316	SER	0	0.009	-0.015	26.415	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	317	SER	0	-0.072	-0.029	20.490	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	318	TRP	0	0.002	0.011	18.971	-0.024	-0.024	0.000	0.000	0.000	0.000
279	A	319	LEU	0	0.087	0.056	24.285	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	320	ASN	0	-0.032	-0.029	25.428	0.007	0.007	0.000	0.000	0.000	0.000
281	A	321	ASN	0	-0.004	0.017	20.549	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	322	SER	0	-0.031	-0.041	24.305	0.000	0.000	0.000	0.000	0.000	0.000
283	A	323	VAL	0	-0.014	0.002	27.604	0.006	0.006	0.000	0.000	0.000	0.000
284	A	324	ASP	-1	-0.916	-0.952	24.553	-0.183	-0.183	0.000	0.000	0.000	0.000
285	A	325	THR	0	-0.012	-0.014	25.137	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	326	TRP	0	-0.011	-0.005	27.382	0.005	0.005	0.000	0.000	0.000	0.000
287	A	327	ASN	0	0.009	-0.011	29.994	0.014	0.014	0.000	0.000	0.000	0.000
288	A	328	VAL	0	-0.065	-0.023	26.274	0.005	0.005	0.000	0.000	0.000	0.000
289	A	329	ILE	0	0.006	-0.009	29.763	0.006	0.006	0.000	0.000	0.000	0.000
290	A	330	TYR	0	-0.034	-0.012	32.327	0.009	0.009	0.000	0.000	0.000	0.000
291	A	331	THR	0	-0.083	-0.050	32.481	0.007	0.007	0.000	0.000	0.000	0.000
292	A	332	LEU	0	-0.114	-0.048	30.269	0.003	0.003	0.000	0.000	0.000	0.000
293	A	333	ASP	-1	-0.836	-0.903	34.546	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	334	LYS	1	0.939	0.985	37.705	0.080	0.080	0.000	0.000	0.000	0.000
295	A	335	SER	0	-0.013	-0.041	39.519	0.005	0.005	0.000	0.000	0.000	0.000
296	A	336	PRO	0	-0.009	-0.011	41.040	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	337	GLU	-1	-0.782	-0.870	41.689	-0.075	-0.075	0.000	0.000	0.000	0.000
298	A	338	ARG	1	0.797	0.887	36.375	0.095	0.095	0.000	0.000	0.000	0.000
299	A	339	LEU	0	-0.028	-0.015	38.188	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	340	LEU	0	-0.008	-0.002	39.654	0.000	0.000	0.000	0.000	0.000	0.000
301	A	341	LYS	1	0.966	0.998	33.216	0.101	0.101	0.000	0.000	0.000	0.000
302	A	342	LEU	0	-0.032	-0.009	33.891	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	343	ALA	0	0.017	-0.012	35.924	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	344	ASP	-1	-0.796	-0.857	36.722	-0.073	-0.073	0.000	0.000	0.000	0.000
305	A	345	ILE	0	-0.011	0.003	31.084	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	346	LYS	1	0.791	0.873	32.461	0.103	0.103	0.000	0.000	0.000	0.000
307	A	347	MET	0	-0.014	-0.010	35.379	0.003	0.003	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.806	-0.891	33.209	-0.080	-0.080	0.000	0.000	0.000	0.000
309	A	349	LEU	0	-0.091	-0.056	29.284	0.000	0.000	0.000	0.000	0.000	0.000
310	A	350	ALA	0	-0.078	-0.058	33.215	0.003	0.003	0.000	0.000	0.000	0.000
311	A	351	GLN	0	-0.013	0.005	36.148	0.003	0.003	0.000	0.000	0.000	0.000
312	A	352	ILE	0	-0.005	0.002	29.862	0.003	0.003	0.000	0.000	0.000	0.000
313	A	353	VAL	0	-0.064	-0.008	31.488	0.000	0.000	0.000	0.000	0.000	0.000
314	A	354	GLN	0	-0.008	-0.016	31.243	0.001	0.001	0.000	0.000	0.000	0.000
315	A	355	ASP	-1	-0.898	-0.931	33.342	-0.067	-0.067	0.000	0.000	0.000	0.000
316	A	356	GLU	-1	-0.870	-0.962	36.014	-0.047	-0.047	0.000	0.000	0.000	0.000
317	A	357	ALA	0	-0.055	-0.013	36.921	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	358	SER	0	-0.045	-0.042	33.562	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	359	GLN	0	0.021	0.016	35.660	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	360	ASP	-1	-0.914	-0.956	37.712	-0.052	-0.052	0.000	0.000	0.000	0.000
321	A	361	ASN	0	-0.087	-0.051	35.720	0.003	0.003	0.000	0.000	0.000	0.000
322	A	362	TYR	0	0.021	0.019	31.220	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	363	LEU	0	0.064	0.027	37.140	0.000	0.000	0.000	0.000	0.000	0.000
324	A	364	LYS	1	0.883	0.956	40.648	0.064	0.064	0.000	0.000	0.000	0.000
325	A	365	GLU	-1	-0.879	-0.928	35.340	-0.093	-0.093	0.000	0.000	0.000	0.000
326	A	366	ALA	0	0.037	0.025	39.267	0.000	0.000	0.000	0.000	0.000	0.000
327	A	367	CYS	0	-0.029	0.004	40.371	0.002	0.002	0.000	0.000	0.000	0.000
328	A	368	ASN	0	-0.048	-0.053	41.914	0.000	0.000	0.000	0.000	0.000	0.000
329	A	369	ALA	0	0.043	0.040	39.765	0.001	0.001	0.000	0.000	0.000	0.000
330	A	370	ILE	0	0.033	0.023	41.900	0.001	0.001	0.000	0.000	0.000	0.000
331	A	371	LYS	1	0.909	0.948	44.524	0.049	0.049	0.000	0.000	0.000	0.000
332	A	372	GLU	-1	-0.958	-0.967	43.092	-0.069	-0.069	0.000	0.000	0.000	0.000
333	A	373	ALA	0	0.052	0.022	43.943	0.001	0.001	0.000	0.000	0.000	0.000
334	A	374	GLN	0	0.017	0.014	45.719	0.002	0.002	0.000	0.000	0.000	0.000
335	A	375	GLY	0	-0.075	-0.036	49.077	0.002	0.002	0.000	0.000	0.000	0.000
336	A	376	SER	0	-0.098	-0.050	47.083	0.001	0.001	0.000	0.000	0.000	0.000
337	A	377	GLY	0	-0.081	-0.041	49.156	0.000	0.000	0.000	0.000	0.000	0.000
338	A	378	VAL	0	-0.022	-0.002	45.478	0.000	0.000	0.000	0.000	0.000	0.000
339	A	379	GLU	-1	-0.981	-0.992	48.707	-0.044	-0.044	0.000	0.000	0.000	0.000
340	A	380	LEU	0	-0.022	-0.013	47.272	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	381	SER	0	0.037	0.019	46.779	0.002	0.002	0.000	0.000	0.000	0.000
342	A	382	PRO	0	0.025	-0.028	49.599	0.000	0.000	0.000	0.000	0.000	0.000
343	A	383	ASP	-1	-0.845	-0.895	45.455	-0.048	-0.048	0.000	0.000	0.000	0.000
344	A	384	TYR	0	-0.040	-0.066	41.082	0.002	0.002	0.000	0.000	0.000	0.000
345	A	385	VAL	0	-0.080	-0.041	47.098	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	GLU	-1	-0.913	-0.967	49.270	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	387	PHE	0	0.019	0.025	42.743	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	VAL	0	-0.046	-0.040	47.513	0.000	0.000	0.000	0.000	0.000	0.000
349	A	389	GLU	-1	-1.029	-1.012	49.068	-0.036	-0.036	0.000	0.000	0.000	0.000
350	A	390	ALA	0	-0.044	-0.026	49.098	0.001	0.001	0.000	0.000	0.000	0.000
351	A	391	TYR	0	-0.029	0.002	44.281	0.001	0.001	0.000	0.000	0.000	0.000
352	A	392	SER	0	-0.087	-0.042	48.690	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ALA)