FMO DATABASE

FMODB ID: LNNM9

Calculation Name: 3NVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NVM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4M2

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4896808.544588
FMO2-HF: Nuclear repulsion	4760275.412108
FMO2-HF: Total energy	-136533.13248
FMO2-MP2: Total energy	-136937.285016

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:8:PHE)

Summations of interaction energy for fragment #1(A:8:PHE)

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.
-30.516	-12.002	24.949	-14.175	-29.285	-0.05

Interaction energy analysis for fragmet #1(A:8:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.019

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	10	SER	0	0.020	0.007	3.594	-0.532	1.379	-0.011	-0.934	-0.965	0.001
4	A	11	GLU	-1	-0.928	-0.973	6.757	1.000	1.000	0.000	0.000	0.000	0.000
5	A	12	ASN	0	0.068	0.022	10.366	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	13	VAL	0	-0.043	-0.030	13.542	-0.005	-0.005	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.785	0.890	14.843	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.031	0.005	13.516	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	16	ILE	0	-0.022	0.009	7.261	0.029	0.029	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.042	-0.039	7.324	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.021	0.019	3.809	-0.281	-0.097	0.002	-0.083	-0.104	0.000
12	A	19	PHE	0	-0.016	-0.007	2.111	-0.799	0.606	1.521	-1.174	-1.753	0.009
13	A	20	ASP	-1	-0.712	-0.843	2.461	-4.442	-1.859	4.609	-2.763	-4.429	-0.027
14	A	21	GLU	-1	-0.898	-0.928	3.068	-2.834	-2.140	0.042	-0.187	-0.550	-0.001
15	A	22	ASN	0	-0.115	-0.072	4.323	1.098	1.192	0.000	-0.029	-0.064	0.000
16	A	23	GLY	0	-0.029	-0.012	6.006	0.401	0.401	0.000	0.000	0.000	0.000
17	A	24	ASN	0	-0.063	-0.045	6.993	0.520	0.520	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.057	-0.040	7.026	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.006	0.017	3.886	-0.880	0.016	0.056	-0.272	-0.680	0.002
20	A	27	GLU	-1	-0.827	-0.892	7.098	-0.205	-0.205	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.944	0.977	7.807	0.174	0.174	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.799	0.879	10.374	-0.136	-0.136	0.000	0.000	0.000	0.000
23	A	30	TYR	0	-0.023	-0.020	12.964	0.034	0.034	0.000	0.000	0.000	0.000
24	A	31	PHE	0	-0.014	-0.007	13.367	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.063	-0.029	17.087	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.861	-0.923	19.699	0.158	0.158	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.844	0.896	20.501	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.103	0.054	18.989	0.021	0.021	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.843	-0.917	19.457	0.211	0.211	0.000	0.000	0.000	0.000
30	A	37	LYS	1	0.877	0.925	21.972	-0.164	-0.164	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.002	0.020	15.496	0.020	0.020	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.045	0.021	14.977	0.052	0.052	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.831	-0.902	17.058	0.391	0.391	0.000	0.000	0.000	0.000
34	A	41	GLN	0	0.001	-0.002	17.519	0.006	0.006	0.000	0.000	0.000	0.000
35	A	42	LEU	0	0.073	0.042	11.392	0.032	0.032	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.039	-0.020	13.813	0.077	0.077	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.791	0.898	15.292	-0.342	-0.342	0.000	0.000	0.000	0.000
38	A	45	GLY	0	-0.003	0.006	13.765	0.011	0.011	0.000	0.000	0.000	0.000
39	A	46	GLU	-1	-0.945	-0.969	14.570	0.404	0.404	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.031	0.013	11.793	0.050	0.050	0.000	0.000	0.000	0.000
41	A	48	THR	0	0.012	0.005	13.797	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.978	0.956	14.117	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.789	-0.893	13.514	0.175	0.175	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.007	0.000	7.992	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.881	-0.936	9.715	0.325	0.325	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.825	-0.894	11.201	0.032	0.032	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.014	-0.001	7.203	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.011	0.013	5.609	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	56	ASN	0	-0.042	-0.034	7.790	-0.249	-0.249	0.000	0.000	0.000	0.000
50	A	57	SER	0	-0.007	-0.025	9.791	-0.151	-0.151	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.040	0.009	3.772	-0.411	-0.050	0.003	-0.060	-0.303	0.000
52	A	59	LYS	1	0.914	0.981	5.892	-0.159	-0.159	0.000	0.000	0.000	0.000
53	A	60	GLU	-1	-1.062	-1.003	7.326	-0.374	-0.374	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.842	0.901	7.681	0.402	0.402	0.000	0.000	0.000	0.000
55	A	62	GLY	0	-0.082	-0.033	7.994	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	63	TYR	0	-0.022	-0.009	2.587	-1.908	-0.306	2.724	-0.963	-3.363	-0.005
57	A	64	ASP	-1	-0.918	-0.968	4.671	-0.907	-0.844	-0.001	-0.006	-0.055	0.000
58	A	65	GLU	-1	-0.934	-0.942	2.532	-9.208	-6.199	4.730	-2.617	-5.122	-0.023
59	A	66	PHE	0	0.031	-0.012	2.485	-4.647	-1.462	3.213	-1.913	-4.485	-0.006
60	A	67	VAL	0	0.014	0.012	1.948	-2.748	-3.381	6.875	-1.875	-4.366	0.010
61	A	68	PHE	0	0.021	0.010	2.908	1.394	2.339	0.352	-0.436	-0.860	-0.008
62	A	69	GLU	-1	-0.682	-0.810	5.694	1.473	1.473	0.000	0.000	0.000	0.000
63	A	70	HIS	0	0.023	0.020	8.513	-0.325	-0.325	0.000	0.000	0.000	0.000
64	A	71	PRO	0	0.024	-0.011	10.937	0.036	0.036	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.828	-0.891	12.224	0.521	0.521	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.049	0.034	8.850	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.006	0.004	8.406	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.727	0.834	9.675	-0.641	-0.641	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.812	0.876	13.270	-0.638	-0.638	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.003	0.007	8.816	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.898	0.931	10.966	-1.110	-1.110	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.972	-0.936	12.332	0.372	0.372	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.001	-0.006	12.055	-0.046	-0.046	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.030	-0.012	13.311	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.036	-0.015	7.544	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	83	SER	0	0.008	0.010	7.979	0.131	0.131	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.003	-0.003	7.133	0.193	0.193	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.016	-0.004	6.021	-0.562	-0.562	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.005	-0.014	6.557	0.623	0.623	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.935	-0.963	6.059	2.719	2.719	0.000	0.000	0.000	0.000
81	A	88	PHE	0	-0.050	0.002	7.583	0.602	0.602	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.053	-0.026	9.301	-0.253	-0.253	0.000	0.000	0.000	0.000
83	A	90	ASN	0	0.106	0.020	3.872	-2.589	-2.025	0.017	-0.247	-0.334	0.001
84	A	91	ILE	0	0.007	-0.007	2.424	-1.045	-0.472	0.484	-0.274	-0.783	-0.001
85	A	92	ALA	0	-0.013	0.011	2.455	-2.603	-1.694	0.330	-0.306	-0.933	-0.002
86	A	93	GLY	0	0.064	0.018	3.925	-0.504	-0.335	0.003	-0.036	-0.136	0.000
87	A	94	GLU	-1	-0.903	-0.952	6.838	0.410	0.410	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.760	0.852	6.426	0.240	0.240	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.047	-0.030	8.008	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.701	0.822	9.038	-1.077	-1.077	0.000	0.000	0.000	0.000
91	A	98	SER	0	-0.032	-0.022	11.592	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	99	ASN	0	-0.024	-0.004	12.684	-0.061	-0.061	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.037	0.042	14.341	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.872	-0.971	15.609	0.002	0.002	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.864	-0.876	13.039	-0.279	-0.279	0.000	0.000	0.000	0.000
96	A	103	PHE	0	-0.023	-0.016	10.277	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.115	-0.044	15.081	0.012	0.012	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.041	0.022	17.944	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.871	-0.946	21.043	0.003	0.003	0.000	0.000	0.000	0.000
100	A	107	ASN	0	-0.088	-0.050	23.354	0.003	0.003	0.000	0.000	0.000	0.000
101	A	108	TRP	0	0.035	0.010	19.064	0.034	0.034	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.019	0.009	21.000	0.023	0.023	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.836	-0.913	22.628	0.080	0.080	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.887	-0.930	20.423	0.107	0.107	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.016	-0.007	14.687	0.037	0.037	0.000	0.000	0.000	0.000
106	A	113	TYR	0	-0.032	-0.009	21.022	0.020	0.020	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.932	0.980	23.467	-0.104	-0.104	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.013	-0.021	20.266	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	116	GLY	0	0.078	0.055	22.707	0.019	0.019	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.038	-0.040	23.544	0.007	0.007	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.042	-0.010	25.396	0.006	0.006	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.043	0.019	20.791	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.031	-0.013	24.859	0.010	0.010	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.935	0.944	27.245	-0.132	-0.132	0.000	0.000	0.000	0.000
115	A	122	MET	0	-0.032	0.021	23.569	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.852	0.894	20.340	-0.362	-0.362	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.019	0.007	28.069	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	GLN	0	-0.025	-0.002	31.577	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.915	-0.950	34.651	0.113	0.113	0.000	0.000	0.000	0.000
120	A	127	GLN	0	0.031	0.016	37.693	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.024	0.001	40.473	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.026	-0.006	42.994	0.001	0.001	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.008	-0.002	45.825	0.000	0.000	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.837	0.898	38.161	-0.133	-0.133	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.795	-0.907	42.686	0.102	0.102	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.816	0.888	44.128	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.002	0.014	40.903	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.005	0.005	39.669	0.002	0.002	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.003	0.020	42.294	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.025	0.019	45.065	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.033	0.018	40.459	0.000	0.000	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.049	-0.049	41.467	0.004	0.004	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.917	-0.972	43.432	0.087	0.087	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.002	0.008	43.678	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.088	-0.032	39.352	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.807	-0.891	42.890	0.105	0.105	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.870	-0.925	46.195	0.079	0.079	0.000	0.000	0.000	0.000
138	A	149	ILE	0	-0.038	-0.042	41.336	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.113	-0.064	44.173	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.013	0.007	45.094	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.004	0.009	45.288	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.005	0.002	41.756	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.072	-0.034	44.924	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.785	0.853	47.690	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.006	0.014	44.280	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.902	0.957	43.074	-0.091	-0.091	0.000	0.000	0.000	0.000
147	A	158	GLU	-1	-0.788	-0.873	48.103	0.064	0.064	0.000	0.000	0.000	0.000
148	A	159	TRP	0	-0.007	-0.001	49.520	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.088	-0.062	43.443	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	SER	0	0.000	-0.021	47.766	0.001	0.001	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.072	-0.023	49.843	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.040	-0.013	49.422	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	164	PHE	0	0.020	-0.004	44.797	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.058	0.036	48.409	0.004	0.004	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.740	-0.830	46.900	0.055	0.055	0.000	0.000	0.000	0.000
156	A	167	LEU	0	0.016	0.013	41.026	0.003	0.003	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.777	-0.872	43.866	0.085	0.085	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.936	-0.967	44.486	0.071	0.071	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.058	-0.024	41.419	0.005	0.005	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.068	-0.026	37.289	0.008	0.008	0.000	0.000	0.000	0.000
161	A	172	PRO	0	0.023	0.013	38.961	0.000	0.000	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.899	0.948	34.677	-0.148	-0.148	0.000	0.000	0.000	0.000
163	A	174	HIS	0	0.118	0.044	37.756	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.012	0.002	33.808	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	176	GLN	0	0.013	0.005	34.072	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	TYR	0	0.011	0.016	35.045	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	178	VAL	0	-0.062	-0.034	37.824	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.026	0.010	34.466	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	180	PHE	0	0.041	0.019	36.288	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	181	VAL	0	0.053	0.017	39.044	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.872	0.944	37.105	-0.094	-0.094	0.000	0.000	0.000	0.000
172	A	183	THR	0	-0.044	-0.031	34.625	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	VAL	0	0.008	0.021	37.952	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.021	0.010	40.794	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	186	HIS	0	0.031	0.036	44.085	0.001	0.001	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.950	0.961	45.160	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.863	-0.936	45.894	0.038	0.038	0.000	0.000	0.000	0.000
178	A	189	ASN	0	-0.095	-0.042	42.555	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.046	-0.010	41.217	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	ASN	0	0.015	0.000	38.262	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.783	-0.903	37.797	0.045	0.045	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.951	-0.996	34.641	0.035	0.035	0.000	0.000	0.000	0.000
183	A	194	VAL	0	-0.015	-0.002	33.655	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.038	0.001	35.186	0.006	0.006	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.841	0.909	31.025	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.923	-0.962	29.353	0.101	0.101	0.000	0.000	0.000	0.000
187	A	198	LEU	0	0.001	0.005	30.061	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.030	-0.020	29.589	0.010	0.010	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.069	-0.022	30.499	0.005	0.005	0.000	0.000	0.000	0.000
190	A	201	SER	0	0.002	-0.004	32.672	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.740	-0.885	32.568	0.067	0.067	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.887	-0.939	35.746	0.082	0.082	0.000	0.000	0.000	0.000
193	A	204	LYS	1	0.889	0.944	36.367	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	205	ILE	0	0.046	0.043	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.798	0.883	38.146	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.866	0.917	41.290	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	208	ILE	0	0.023	0.012	39.663	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.007	0.007	40.384	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.970	-0.973	43.554	0.049	0.049	0.000	0.000	0.000	0.000
200	A	211	ALA	0	0.001	0.000	44.853	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.836	0.916	45.686	-0.038	-0.038	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.947	-0.977	47.460	0.030	0.030	0.000	0.000	0.000	0.000
203	A	214	LYS	1	0.766	0.891	49.759	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.070	-0.045	50.633	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	MET	0	-0.030	-0.013	53.097	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	217	GLY	0	0.050	0.007	53.589	0.002	0.002	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.085	-0.035	54.537	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.008	0.001	52.723	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.036	0.002	52.447	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.914	-0.959	51.333	0.040	0.040	0.000	0.000	0.000	0.000
211	A	222	GLN	0	0.042	0.000	50.980	0.002	0.002	0.000	0.000	0.000	0.000
212	A	223	THR	0	0.017	-0.017	51.562	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	ASP	-1	-0.829	-0.902	46.728	0.058	0.058	0.000	0.000	0.000	0.000
214	A	225	ILE	0	-0.014	-0.023	45.775	0.004	0.004	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.947	-0.967	47.905	0.058	0.058	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.001	-0.005	45.629	0.004	0.004	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.024	0.021	42.465	0.005	0.005	0.000	0.000	0.000	0.000
218	A	229	ARG	1	0.869	0.903	42.898	-0.065	-0.065	0.000	0.000	0.000	0.000
219	A	230	GLN	0	0.024	-0.006	44.674	0.001	0.001	0.000	0.000	0.000	0.000
220	A	231	LEU	0	0.004	0.006	40.516	0.004	0.004	0.000	0.000	0.000	0.000
221	A	232	ALA	0	-0.109	-0.050	39.509	0.007	0.007	0.000	0.000	0.000	0.000
222	A	233	GLU	-1	-0.866	-0.922	39.639	0.089	0.089	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.921	-0.952	40.009	0.112	0.112	0.000	0.000	0.000	0.000
224	A	235	ILE	0	0.043	0.013	34.878	0.007	0.007	0.000	0.000	0.000	0.000
225	A	240	GLN	0	0.002	0.009	33.865	0.014	0.014	0.000	0.000	0.000	0.000
226	A	241	LEU	0	0.060	0.013	37.430	0.005	0.005	0.000	0.000	0.000	0.000
227	A	242	ARG	1	0.934	0.976	37.463	-0.126	-0.126	0.000	0.000	0.000	0.000
228	A	243	LYS	1	0.826	0.894	29.018	-0.204	-0.204	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.919	0.961	32.870	-0.138	-0.138	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.021	0.043	35.757	0.005	0.005	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.818	-0.906	34.696	0.156	0.156	0.000	0.000	0.000	0.000
232	A	247	ASP	-1	-0.812	-0.908	30.396	0.211	0.211	0.000	0.000	0.000	0.000
233	A	248	TYR	0	-0.068	-0.026	32.605	0.006	0.006	0.000	0.000	0.000	0.000
234	A	249	ILE	0	-0.033	-0.028	35.122	0.001	0.001	0.000	0.000	0.000	0.000
235	A	250	ASP	-1	-0.847	-0.919	30.845	0.220	0.220	0.000	0.000	0.000	0.000
236	A	251	ARG	1	0.915	0.964	29.015	-0.205	-0.205	0.000	0.000	0.000	0.000
237	A	252	ALA	0	0.017	-0.003	32.156	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	253	MET	0	-0.092	-0.036	35.286	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	254	ASP	-1	-0.845	-0.920	31.076	0.220	0.220	0.000	0.000	0.000	0.000
240	A	255	ASP	-1	-0.887	-0.932	34.038	0.138	0.138	0.000	0.000	0.000	0.000
241	A	256	VAL	0	-0.008	0.003	36.408	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.004	-0.025	38.038	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	258	PRO	0	0.087	0.061	34.102	0.004	0.004	0.000	0.000	0.000	0.000
244	A	259	ASN	0	-0.070	-0.041	35.165	0.015	0.015	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.028	-0.041	37.310	0.003	0.003	0.000	0.000	0.000	0.000
246	A	261	LYS	1	0.710	0.848	31.121	-0.217	-0.217	0.000	0.000	0.000	0.000
247	A	262	ALA	0	-0.039	-0.018	32.565	0.002	0.002	0.000	0.000	0.000	0.000
248	A	263	LEU	0	-0.050	-0.007	34.035	0.002	0.002	0.000	0.000	0.000	0.000
249	A	264	VAL	0	-0.086	-0.055	37.013	0.000	0.000	0.000	0.000	0.000	0.000
250	A	265	GLY	0	0.025	0.026	34.568	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	266	ALA	0	0.069	0.022	34.423	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	267	LYS	1	0.877	0.938	36.165	-0.167	-0.167	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.024	0.007	38.753	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	269	ALA	0	0.021	0.019	38.770	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	270	ALA	0	0.109	0.041	39.935	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	271	ARG	1	0.739	0.863	41.708	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.035	-0.015	43.331	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	273	ILE	0	0.025	0.002	42.044	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	274	SER	0	0.032	0.015	45.619	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	275	LEU	0	-0.028	-0.019	47.504	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.049	-0.022	49.271	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	277	GLY	0	0.004	0.017	50.063	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	278	GLY	0	-0.041	-0.028	48.199	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	279	LEU	0	0.014	0.011	43.401	0.000	0.000	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.966	0.995	47.041	-0.077	-0.077	0.000	0.000	0.000	0.000
266	A	281	GLU	-1	-0.797	-0.909	49.933	0.084	0.084	0.000	0.000	0.000	0.000
267	A	282	LEU	0	0.037	0.013	45.278	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.006	-0.001	47.662	0.000	0.000	0.000	0.000	0.000	0.000
269	A	284	MET	0	-0.142	-0.056	49.090	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	285	MET	0	-0.068	-0.014	50.935	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	286	PRO	0	0.014	0.012	51.249	0.003	0.003	0.000	0.000	0.000	0.000
272	A	287	SER	0	0.063	0.010	50.083	0.001	0.001	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.024	-0.017	51.526	0.002	0.002	0.000	0.000	0.000	0.000
274	A	289	THR	0	0.046	0.009	54.006	0.000	0.000	0.000	0.000	0.000	0.000
275	A	290	ILE	0	0.064	0.039	47.556	0.000	0.000	0.000	0.000	0.000	0.000
276	A	291	GLN	0	-0.078	-0.041	49.907	0.003	0.003	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.027	-0.027	51.257	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	LEU	0	0.040	0.044	49.043	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	294	GLY	0	0.003	-0.049	50.082	0.005	0.005	0.000	0.000	0.000	0.000
280	A	295	ALA	0	-0.114	-0.060	51.008	0.000	0.000	0.000	0.000	0.000	0.000
281	A	296	GLU	-1	-0.924	-0.930	54.010	0.064	0.064	0.000	0.000	0.000	0.000
282	A	309	PRO	0	0.047	0.025	56.123	0.001	0.001	0.000	0.000	0.000	0.000
283	A	310	LYS	1	0.972	0.984	50.223	-0.084	-0.084	0.000	0.000	0.000	0.000
284	A	311	HIS	1	0.912	0.929	52.891	-0.081	-0.081	0.000	0.000	0.000	0.000
285	A	312	GLY	0	0.071	0.048	51.339	0.001	0.001	0.000	0.000	0.000	0.000
286	A	313	VAL	0	0.042	0.056	45.882	0.003	0.003	0.000	0.000	0.000	0.000
287	A	314	ILE	0	0.061	0.038	45.172	0.004	0.004	0.000	0.000	0.000	0.000
288	A	315	TYR	0	-0.064	-0.058	45.048	0.004	0.004	0.000	0.000	0.000	0.000
289	A	316	GLN	0	-0.070	-0.027	42.981	0.004	0.004	0.000	0.000	0.000	0.000
290	A	317	TYR	0	0.049	0.033	37.649	0.003	0.003	0.000	0.000	0.000	0.000
291	A	318	PRO	0	0.082	0.033	37.033	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	319	ALA	0	-0.018	-0.013	39.853	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	320	ILE	0	-0.009	0.012	41.419	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	321	ASN	0	-0.005	-0.003	43.006	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	322	ARG	1	0.977	0.991	36.732	-0.156	-0.156	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.011	-0.003	43.656	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	324	PRO	0	0.044	0.038	46.505	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	325	TRP	0	0.105	0.018	50.235	0.001	0.001	0.000	0.000	0.000	0.000
299	A	326	TRP	0	0.039	0.018	52.451	0.001	0.001	0.000	0.000	0.000	0.000
300	A	327	GLN	0	0.028	0.020	48.596	0.004	0.004	0.000	0.000	0.000	0.000
301	A	328	ARG	1	0.845	0.943	48.171	-0.096	-0.096	0.000	0.000	0.000	0.000
302	A	329	GLY	0	0.033	0.022	49.745	0.002	0.002	0.000	0.000	0.000	0.000
303	A	330	LYS	1	0.932	0.967	50.345	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	331	ILE	0	0.043	0.013	44.412	0.001	0.001	0.000	0.000	0.000	0.000
305	A	332	ALA	0	0.030	0.014	46.858	0.003	0.003	0.000	0.000	0.000	0.000
306	A	333	ARG	1	0.906	0.962	48.237	-0.081	-0.081	0.000	0.000	0.000	0.000
307	A	334	ALA	0	-0.047	-0.025	45.930	0.000	0.000	0.000	0.000	0.000	0.000
308	A	335	LEU	0	0.044	0.018	41.409	0.003	0.003	0.000	0.000	0.000	0.000
309	A	336	ALA	0	0.027	0.017	44.996	0.002	0.002	0.000	0.000	0.000	0.000
310	A	337	GLY	0	-0.030	-0.008	47.592	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	338	LYS	1	0.784	0.874	41.960	-0.123	-0.123	0.000	0.000	0.000	0.000
312	A	339	LEU	0	0.049	0.016	41.864	0.003	0.003	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.028	0.026	43.997	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	ILE	0	-0.048	-0.019	42.746	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	342	ALA	0	0.035	0.017	40.489	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ALA	0	0.067	0.024	41.995	0.002	0.002	0.000	0.000	0.000	0.000
317	A	344	ARG	1	0.936	0.971	44.427	-0.103	-0.103	0.000	0.000	0.000	0.000
318	A	345	VAL	0	-0.012	0.003	40.102	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	346	ASP	-1	-0.675	-0.831	39.123	0.150	0.150	0.000	0.000	0.000	0.000
320	A	347	TYR	0	-0.098	-0.050	41.697	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	348	PHE	0	-0.101	-0.054	44.811	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	349	SER	0	-0.050	-0.052	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	350	GLY	0	0.009	0.017	38.578	0.004	0.004	0.000	0.000	0.000	0.000
324	A	351	GLU	-1	-0.876	-0.915	36.129	0.141	0.141	0.000	0.000	0.000	0.000
325	A	352	TYR	0	-0.044	-0.038	30.714	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	353	ILE	0	0.046	0.017	34.053	0.006	0.006	0.000	0.000	0.000	0.000
327	A	354	ALA	0	0.019	0.005	33.784	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	355	GLU	-1	-0.796	-0.880	30.339	0.238	0.238	0.000	0.000	0.000	0.000
329	A	356	GLU	-1	-0.881	-0.935	33.741	0.152	0.152	0.000	0.000	0.000	0.000
330	A	357	LEU	0	0.022	0.011	36.606	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	358	LYS	1	0.851	0.924	30.903	-0.243	-0.243	0.000	0.000	0.000	0.000
332	A	359	LYS	1	0.991	0.992	34.051	-0.187	-0.187	0.000	0.000	0.000	0.000
333	A	360	GLU	-1	-0.831	-0.919	36.857	0.119	0.119	0.000	0.000	0.000	0.000
334	A	361	LEU	0	-0.054	-0.025	39.869	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	362	GLU	-1	-0.910	-0.966	34.616	0.188	0.188	0.000	0.000	0.000	0.000
336	A	363	ALA	0	-0.103	-0.047	39.311	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	364	ARG	1	0.999	1.009	41.302	-0.110	-0.110	0.000	0.000	0.000	0.000
338	A	365	ILE	0	-0.039	-0.018	41.390	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	366	ARG	1	0.918	0.936	37.781	-0.156	-0.156	0.000	0.000	0.000	0.000
340	A	367	GLU	-1	-0.858	-0.914	43.503	0.101	0.101	0.000	0.000	0.000	0.000
341	A	368	ILE	0	-0.183	-0.081	46.598	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	369	LYS	1	0.862	0.933	44.581	-0.112	-0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PHE)