FMO DATABASE

FMODB ID: N6RZQ

Calculation Name: 2DVT-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DVT

Chain ID: A

ChEMBL ID:

UniProt ID: Q60GU1

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5357880.824215
FMO2-HF: Nuclear repulsion	5227589.072515
FMO2-HF: Total energy	-130291.751699
FMO2-MP2: Total energy	-130674.523375

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-182.295	-172.839	26.74	-13.206	-22.987	-0.137

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.763 / q_NPA : 0.892

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	3	GLY	0	0.055	0.033	2.542	-4.658	-2.047	1.702	-1.846	-2.467	-0.015
4	A	4	LYS	1	0.823	0.920	2.543	65.169	67.646	2.418	-1.161	-3.734	-0.006
5	A	5	VAL	0	0.010	0.002	3.434	3.525	3.603	0.016	0.105	-0.198	-0.001
52	A	52	ILE	0	-0.060	-0.028	4.823	-6.344	-6.301	-0.001	-0.013	-0.029	0.000
300	A	300	PHE	0	0.015	0.003	2.950	-1.592	-1.055	1.474	-0.396	-1.615	0.004
301	A	301	ASN	0	-0.014	-0.008	1.790	-44.311	-44.887	11.116	-6.180	-4.359	-0.077
302	A	302	ALA	0	0.014	0.012	3.855	-0.957	-0.647	0.000	-0.090	-0.220	-0.001
307	A	307	GLU	-1	-0.785	-0.876	5.167	-44.286	-44.095	-0.001	-0.008	-0.182	0.000
308	A	308	ALA	0	-0.014	-0.004	6.235	-1.876	-1.779	-0.001	-0.002	-0.093	0.000
310	A	310	ARG	1	0.757	0.841	2.499	41.079	42.592	1.123	-0.642	-1.994	-0.002
311	A	311	VAL	0	0.042	-0.002	2.320	-5.307	-3.161	3.965	-2.477	-3.634	-0.025
312	A	312	LYS	1	0.755	0.889	3.135	19.555	19.627	0.073	0.463	-0.608	-0.006
314	A	314	GLY	0	0.011	-0.006	2.666	0.603	0.759	2.310	-1.203	-1.263	0.001
315	A	315	ARG	1	0.779	0.851	2.443	29.790	29.532	2.527	0.155	-2.424	-0.009
316	A	316	THR	0	0.018	0.003	3.553	4.770	4.829	0.019	0.089	-0.167	0.000
6	A	6	ALA	0	-0.033	-0.006	6.488	-0.959	-0.959	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.019	-0.018	9.492	1.111	1.111	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.751	-0.830	12.936	-14.746	-14.746	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.712	-0.824	12.764	-22.226	-22.226	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.842	0.915	16.075	15.440	15.440	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.003	0.014	19.831	-0.454	-0.454	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.004	-0.006	22.537	0.252	0.252	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.022	0.026	26.350	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.022	-0.010	29.284	0.059	0.059	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.818	-0.903	32.461	-9.044	-9.044	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.005	-0.008	28.440	0.183	0.183	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.010	0.020	28.835	-0.230	-0.230	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.026	-0.013	30.635	-0.197	-0.197	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.851	-0.906	30.271	-9.590	-9.590	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.012	-0.023	27.141	-0.270	-0.270	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.011	0.012	28.950	-0.232	-0.232	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.029	-0.020	31.436	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.015	0.002	25.514	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.021	-0.008	26.473	-0.230	-0.230	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.000	0.003	29.720	0.279	0.279	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.031	0.022	32.385	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.897	-0.948	29.800	-10.437	-10.437	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.091	0.024	24.224	-0.130	-0.130	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.059	0.055	26.903	-0.412	-0.412	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.795	0.895	29.302	10.024	10.024	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.829	-0.893	21.859	-14.182	-14.182	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	-0.001	23.382	-0.328	-0.328	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.037	-0.036	25.305	0.068	0.068	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.011	-0.003	22.880	0.422	0.422	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.782	0.863	18.753	15.734	15.734	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.038	-0.016	22.133	-0.446	-0.446	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.033	-0.006	24.317	0.146	0.146	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.799	-0.887	20.743	-15.299	-15.299	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.000	0.006	18.873	-0.613	-0.613	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.014	-0.015	19.084	-1.351	-1.351	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.899	-0.939	20.568	-13.850	-13.850	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.071	-0.036	18.614	-0.606	-0.606	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.794	0.872	15.947	14.860	14.860	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.027	0.031	14.953	-1.506	-1.506	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.964	0.969	14.430	14.066	14.066	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.020	-0.004	12.984	-1.504	-1.504	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.022	-0.005	10.616	-2.285	-2.285	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.831	-0.889	9.615	-26.652	-26.652	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.082	-0.038	10.021	-2.465	-2.465	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.025	0.007	7.037	-5.599	-5.599	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.008	0.009	5.683	-7.661	-7.661	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.840	-0.882	6.453	-25.113	-25.113	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.028	0.013	7.808	1.985	1.985	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.020	-0.011	9.199	-1.025	-1.025	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.011	-0.002	11.954	1.042	1.042	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	-0.002	14.355	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.012	0.000	17.468	0.671	0.671	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.020	0.011	20.223	-0.058	-0.058	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.001	-0.006	22.726	-0.346	-0.346	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.004	0.016	24.727	0.259	0.259	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.012	-0.015	26.941	-0.035	-0.035	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.053	0.020	28.500	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.011	0.010	29.930	0.308	0.308	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.001	0.023	28.500	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.001	-0.007	32.108	0.198	0.198	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.049	-0.006	34.266	0.252	0.252	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.011	0.004	36.885	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.845	-0.922	39.911	-7.046	-7.046	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.853	0.898	38.920	7.038	7.038	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.949	0.984	38.562	7.176	7.176	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.884	0.911	37.425	7.893	7.893	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.025	0.022	35.137	-0.222	-0.222	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.017	-0.020	34.172	-0.254	-0.254	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.915	-0.927	34.505	-8.041	-8.041	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.008	-0.013	31.800	-0.155	-0.155	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.015	0.009	30.138	-0.300	-0.300	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.936	0.989	29.664	8.261	8.261	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.813	0.891	30.700	8.975	8.975	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.010	-0.010	27.167	-0.184	-0.184	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.027	-0.009	26.056	-0.740	-0.740	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.799	-0.894	26.474	-9.635	-9.635	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.025	-0.012	26.522	-0.102	-0.102	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.024	0.005	20.374	-0.338	-0.338	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.047	0.022	22.823	-0.523	-0.523	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.927	-0.948	24.343	-10.531	-10.531	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.813	-0.900	22.220	-12.601	-12.601	0.000	0.000	0.000	0.000
88	A	88	CYS	0	-0.031	-0.013	19.799	-0.743	-0.743	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.018	-0.009	20.528	-0.337	-0.337	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.747	0.858	22.757	11.519	11.519	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.845	0.928	17.613	15.262	15.262	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.034	0.035	17.443	-0.769	-0.769	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.906	-0.955	15.284	-17.553	-17.553	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.689	0.815	10.814	22.092	22.092	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.016	-0.019	13.092	-1.163	-1.163	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.032	0.021	13.050	0.666	0.666	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.047	0.011	16.305	-0.220	-0.220	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.077	-0.025	15.514	0.035	0.035	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.037	0.012	20.411	0.195	0.195	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.020	0.009	24.230	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.016	0.001	26.424	0.303	0.303	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.002	0.006	29.209	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.016	0.013	28.852	0.286	0.286	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.016	-0.020	33.053	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.881	-0.950	36.028	-7.225	-7.225	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.002	-0.007	34.877	-0.167	-0.167	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.885	-0.914	34.828	-7.623	-7.623	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.042	0.010	35.775	-0.155	-0.155	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.044	-0.029	31.505	-0.218	-0.218	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.010	-0.022	31.005	-0.355	-0.355	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.943	-0.968	31.752	-7.880	-7.880	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.754	-0.851	29.878	-9.492	-9.492	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.020	0.016	24.967	-0.308	-0.308	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.067	-0.049	27.562	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.730	0.835	29.154	9.266	9.266	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.048	-0.026	25.164	-0.214	-0.214	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.017	0.001	23.616	-0.323	-0.323	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.058	-0.034	25.159	-0.349	-0.349	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.920	-0.968	27.951	-9.047	-9.047	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.092	-0.044	25.477	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.006	0.023	22.829	-0.395	-0.395	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.059	-0.046	20.735	-0.601	-0.601	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.020	0.004	15.627	0.255	0.255	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.056	0.007	18.282	-0.342	-0.342	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.046	-0.007	20.398	0.294	0.294	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.041	-0.013	19.291	-0.504	-0.504	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.047	-0.011	22.412	0.427	0.427	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.021	-0.023	25.036	-0.590	-0.590	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.034	0.020	26.434	0.388	0.388	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.042	-0.007	28.347	0.093	0.093	0.000	0.000	0.000	0.000
131	A	131	SER	0	0.048	0.019	31.969	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.004	-0.008	33.872	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.814	-0.910	37.390	-7.169	-7.169	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.032	0.033	40.346	0.081	0.081	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.874	-0.935	44.150	-6.851	-6.851	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.029	-0.018	40.731	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.058	-0.033	40.460	-0.233	-0.233	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.018	0.008	40.439	0.036	0.036	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.011	0.009	35.850	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.028	-0.019	35.762	0.085	0.085	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.057	-0.063	31.788	-0.146	-0.146	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.033	-0.001	28.647	0.290	0.290	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.795	-0.863	31.992	-8.458	-8.458	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.028	-0.004	33.361	0.220	0.220	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.026	-0.004	36.186	-0.092	-0.092	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.045	0.020	37.416	0.041	0.041	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.008	-0.011	32.614	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.746	0.843	33.144	7.981	7.981	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.019	-0.012	33.965	-0.115	-0.115	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.062	0.038	27.614	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	151	TRP	0	0.001	-0.030	25.309	-0.282	-0.282	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.027	-0.006	29.275	-0.194	-0.194	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.782	-0.877	30.091	-8.810	-8.810	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.005	-0.004	24.674	-0.221	-0.221	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.821	-0.909	25.487	-9.651	-9.651	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.781	0.891	26.483	8.498	8.498	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.013	-0.010	25.475	0.029	0.029	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.911	-0.935	21.468	-12.262	-12.262	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.020	0.019	20.072	-0.546	-0.546	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.042	-0.022	16.413	0.375	0.375	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.000	0.003	19.581	0.113	0.113	0.000	0.000	0.000	0.000
162	A	162	TYR	0	0.005	-0.034	15.094	-0.318	-0.318	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.037	-0.014	20.214	0.467	0.467	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.028	0.007	20.303	-0.835	-0.835	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.014	-0.008	22.060	0.545	0.545	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.807	0.896	25.237	9.216	9.216	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.049	0.018	28.725	-0.242	-0.242	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.034	0.025	31.752	0.093	0.093	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.013	0.026	34.599	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.004	0.005	38.066	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.024	-0.010	40.628	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.901	-0.955	38.025	-7.671	-7.671	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.050	-0.042	37.341	-0.272	-0.272	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.972	0.983	38.503	6.855	6.855	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.067	-0.018	36.422	0.108	0.108	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.023	-0.009	32.868	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.860	-0.920	37.631	-7.464	-7.464	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.070	-0.043	41.113	0.054	0.054	0.000	0.000	0.000	0.000
179	A	179	HIS	0	-0.011	-0.011	36.264	-0.211	-0.211	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.051	0.022	35.498	-0.226	-0.226	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.000	-0.001	32.138	-0.250	-0.250	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.016	-0.007	30.706	-0.371	-0.371	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.021	-0.012	30.856	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.030	0.013	28.299	-0.199	-0.199	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.009	-0.010	23.143	0.083	0.083	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.067	-0.016	24.604	-0.403	-0.403	0.000	0.000	0.000	0.000
187	A	187	TRP	0	-0.012	-0.015	26.830	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.017	0.004	28.305	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.027	0.017	24.273	0.146	0.146	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.072	0.062	24.534	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.028	-0.014	25.763	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.817	-0.903	28.866	-9.211	-9.211	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.014	-0.015	23.146	0.217	0.217	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.032	0.020	25.557	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.018	-0.010	26.422	0.228	0.228	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.006	0.002	27.752	0.289	0.289	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.030	0.013	24.638	0.161	0.161	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.013	-0.017	26.490	0.173	0.173	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.816	0.876	29.060	8.649	8.649	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.001	0.011	26.100	0.243	0.243	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.029	0.011	24.397	0.279	0.279	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.016	0.007	29.437	0.237	0.237	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.031	-0.031	32.157	0.308	0.308	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.048	0.019	32.965	0.211	0.211	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.030	0.013	28.608	0.056	0.056	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.028	0.000	25.493	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.799	-0.874	29.048	-8.597	-8.597	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.898	-0.918	32.044	-7.933	-7.933	0.000	0.000	0.000	0.000
209	A	209	HIS	1	0.823	0.901	28.644	8.816	8.816	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.035	0.021	27.093	-0.297	-0.297	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.886	0.936	23.905	9.340	9.340	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.029	0.004	22.946	-0.317	-0.317	0.000	0.000	0.000	0.000
213	A	213	ASN	0	0.043	0.032	18.329	-0.478	-0.478	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.025	-0.009	20.350	0.070	0.070	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.012	-0.012	14.691	-0.475	-0.475	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.004	0.005	17.506	0.623	0.623	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.123	0.056	16.709	-0.857	-0.857	0.000	0.000	0.000	0.000
218	A	218	HIS	1	0.715	0.829	17.259	15.436	15.436	0.000	0.000	0.000	0.000
219	A	219	MET	0	-0.041	-0.012	13.684	0.081	0.081	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.031	0.007	16.879	0.523	0.523	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.818	-0.900	19.200	-12.861	-12.861	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.002	0.002	21.465	0.566	0.566	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.048	-0.025	22.355	0.417	0.417	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.003	-0.003	19.122	0.451	0.451	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.067	0.048	22.130	0.586	0.586	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.044	-0.022	24.454	0.589	0.589	0.000	0.000	0.000	0.000
227	A	227	MET	0	0.002	0.024	24.006	0.715	0.715	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.069	0.033	26.598	0.570	0.570	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.966	0.972	28.905	9.076	9.076	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.024	0.016	27.671	0.419	0.419	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.760	-0.874	29.713	-9.118	-9.118	0.000	0.000	0.000	0.000
232	A	232	HIS	1	0.779	0.878	30.005	9.578	9.578	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.922	0.970	34.431	8.291	8.291	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.026	-0.022	36.722	0.045	0.045	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.065	0.045	37.299	0.174	0.174	0.000	0.000	0.000	0.000
236	A	236	TRP	0	-0.003	0.003	39.422	0.067	0.067	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.000	0.000	42.884	0.153	0.153	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.856	0.925	41.178	7.014	7.014	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.008	0.000	43.018	0.156	0.156	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.014	0.019	40.517	-0.151	-0.151	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	0.009	36.556	0.114	0.114	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.932	0.945	39.336	6.653	6.653	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.061	-0.021	33.620	0.115	0.115	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.013	-0.007	36.901	0.070	0.070	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.001	0.011	33.016	0.086	0.086	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.863	0.926	34.356	7.526	7.526	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.736	0.848	27.206	9.722	9.722	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.788	0.873	29.032	9.499	9.499	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.007	-0.012	28.318	-0.107	-0.107	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.042	-0.002	25.548	-0.105	-0.105	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.792	-0.858	24.768	-9.789	-9.789	0.000	0.000	0.000	0.000
252	A	252	TYR	0	0.024	-0.032	24.690	-0.233	-0.233	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.009	-0.006	20.116	-0.346	-0.346	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.049	0.012	20.393	-0.751	-0.751	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.840	-0.866	20.295	-10.614	-10.614	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.020	-0.018	20.898	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.020	0.000	19.641	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	HIS	0	0.009	0.011	14.043	-0.855	-0.855	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.008	14.262	0.554	0.554	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.037	0.010	12.149	-1.300	-1.300	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.011	-0.027	9.539	0.156	0.156	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.044	-0.025	12.601	-0.383	-0.383	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.068	0.026	14.781	0.910	0.910	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.086	-0.046	15.065	0.717	0.717	0.000	0.000	0.000	0.000
265	A	265	PHE	0	0.013	0.019	11.889	-0.879	-0.879	0.000	0.000	0.000	0.000
266	A	266	ARG	1	0.923	0.969	13.423	16.162	16.162	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.014	-0.013	12.339	0.316	0.316	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.002	-0.010	14.464	-0.328	-0.328	0.000	0.000	0.000	0.000
269	A	269	THR	0	0.040	0.015	16.772	0.522	0.522	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.003	0.016	9.896	0.165	0.165	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.002	-0.004	14.396	0.152	0.152	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.896	-0.959	16.257	-13.061	-13.061	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.036	0.015	15.487	0.410	0.410	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.037	-0.032	11.433	0.145	0.145	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.069	-0.036	15.677	0.373	0.373	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.975	-0.966	19.268	-11.241	-11.241	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.055	-0.024	15.781	0.318	0.318	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.020	15.674	0.023	0.023	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.014	-0.031	10.480	-0.371	-0.371	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.860	-0.923	10.050	-19.495	-19.495	0.000	0.000	0.000	0.000
281	A	281	ARG	1	0.862	0.942	11.738	13.523	13.523	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.022	0.006	10.356	0.266	0.266	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.023	0.000	8.155	-1.296	-1.296	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.004	-0.001	6.289	-0.352	-0.352	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.013	-0.013	8.059	1.998	1.998	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.094	-0.080	10.279	-0.174	-0.174	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.708	-0.854	12.746	-15.095	-15.095	0.000	0.000	0.000	0.000
288	A	288	TRP	0	-0.028	0.029	15.171	0.720	0.720	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.037	-0.037	16.912	0.346	0.346	0.000	0.000	0.000	0.000
290	A	290	PHE	0	-0.022	-0.024	19.525	0.421	0.421	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.873	-0.933	15.592	-17.220	-17.220	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.026	-0.027	14.605	0.988	0.988	0.000	0.000	0.000	0.000
293	A	293	ILE	0	0.004	0.003	10.478	-1.192	-1.192	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.803	-0.888	9.621	-25.415	-25.415	0.000	0.000	0.000	0.000
295	A	295	HIS	0	-0.045	-0.034	9.486	-1.189	-1.189	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.021	0.025	10.151	-0.745	-0.745	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.023	-0.016	5.573	-6.221	-6.221	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.893	-0.956	5.289	-44.800	-44.800	0.000	0.000	0.000	0.000
299	A	299	TRP	0	-0.003	-0.005	7.006	-2.007	-2.007	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.046	0.020	6.960	5.284	5.284	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.007	-0.009	8.702	-1.530	-1.530	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.006	0.013	6.727	2.236	2.236	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.039	0.022	9.291	-1.365	-1.365	0.000	0.000	0.000	0.000
309	A	309	ASP	-1	-0.819	-0.926	7.034	-21.871	-21.871	0.000	0.000	0.000	0.000
313	A	313	ILE	0	0.005	0.014	5.230	-0.344	-0.344	0.000	0.000	0.000	0.000
317	A	317	ASN	0	-0.016	-0.006	6.145	2.322	2.322	0.000	0.000	0.000	0.000
318	A	318	ALA	0	0.050	0.028	7.369	1.647	1.647	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.797	0.880	7.187	22.745	22.745	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.916	0.952	7.976	22.049	22.049	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.057	-0.012	11.651	1.054	1.054	0.000	0.000	0.000	0.000
322	A	322	PHE	0	-0.008	-0.030	11.714	0.813	0.813	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.806	0.910	14.387	13.267	13.267	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.012	-0.007	10.901	0.145	0.145	0.000	0.000	0.000	0.000
325	A	325	ASP	-2	-1.791	-1.857	10.830	-36.687	-36.687	0.000	0.000	0.000	0.000

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