FMO DATABASE

FMODB ID: YMZ52

Calculation Name: 3MV2-D-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3MV2

Chain ID: D

ChEMBL ID:

UniProt ID: P53622

Base Structure: X-ray

Registration Date: 2025-10-12

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	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4247566.041476
FMO2-HF: Nuclear repulsion	4130910.977724
FMO2-HF: Total energy	-116655.063752
FMO2-MP2: Total energy	-116999.44222

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(D:1:MET)

Summations of interaction energy for fragment #1(D: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.
-250.903	-243.709	2.956	-3.584	-6.565	-0.028

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.787 / q_NPA : 0.886

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	D	3	TYR	0	-0.036	-0.075	2.690	2.565	6.675	0.717	-2.071	-2.756	-0.017
4	D	4	PHE	0	0.075	0.064	2.868	3.759	5.152	2.071	-0.990	-2.473	-0.008
5	D	5	ASN	0	-0.017	-0.025	3.647	3.237	4.006	0.116	-0.144	-0.741	0.000
25	D	25	PHE	0	-0.032	-0.001	2.881	-5.197	-4.275	0.052	-0.379	-0.595	-0.003
6	D	6	ILE	0	-0.040	-0.006	4.996	2.925	2.925	0.000	0.000	0.000	0.000
7	D	7	LYS	1	0.844	0.917	7.295	32.411	32.411	0.000	0.000	0.000	0.000
8	D	8	GLN	0	0.031	0.005	7.850	2.418	2.418	0.000	0.000	0.000	0.000
9	D	9	ASN	0	-0.008	0.002	9.584	2.639	2.639	0.000	0.000	0.000	0.000
10	D	10	TYR	0	0.000	0.002	11.585	1.829	1.829	0.000	0.000	0.000	0.000
11	D	11	TYR	0	-0.047	-0.051	12.161	2.091	2.091	0.000	0.000	0.000	0.000
12	D	12	THR	0	-0.011	-0.019	13.180	1.269	1.269	0.000	0.000	0.000	0.000
13	D	13	GLY	0	0.018	0.000	15.635	1.005	1.005	0.000	0.000	0.000	0.000
14	D	14	ASN	0	-0.033	-0.006	14.393	-0.049	-0.049	0.000	0.000	0.000	0.000
15	D	15	PHE	0	0.051	0.001	15.206	-1.071	-1.071	0.000	0.000	0.000	0.000
16	D	16	VAL	0	0.038	0.017	15.741	-0.774	-0.774	0.000	0.000	0.000	0.000
17	D	17	GLN	0	0.017	0.021	10.797	-1.675	-1.675	0.000	0.000	0.000	0.000
18	D	18	CYS	0	-0.048	-0.008	11.118	-2.210	-2.210	0.000	0.000	0.000	0.000
19	D	19	LEU	0	0.039	0.025	11.049	-1.909	-1.909	0.000	0.000	0.000	0.000
20	D	20	GLN	0	0.000	-0.009	12.114	-1.706	-1.706	0.000	0.000	0.000	0.000
21	D	21	GLU	-1	-0.811	-0.893	6.548	-35.819	-35.819	0.000	0.000	0.000	0.000
22	D	22	ILE	0	0.017	0.008	7.425	-4.650	-4.650	0.000	0.000	0.000	0.000
23	D	23	GLU	-1	-0.902	-0.955	9.465	-21.810	-21.810	0.000	0.000	0.000	0.000
24	D	24	LYS	1	0.717	0.860	6.550	34.381	34.381	0.000	0.000	0.000	0.000
26	D	26	SER	0	-0.009	-0.005	8.197	2.701	2.701	0.000	0.000	0.000	0.000
27	D	27	LYS	1	0.928	0.950	11.614	18.700	18.700	0.000	0.000	0.000	0.000
28	D	28	VAL	0	0.019	0.011	7.640	1.422	1.422	0.000	0.000	0.000	0.000
29	D	29	THR	0	-0.057	-0.037	10.953	0.521	0.521	0.000	0.000	0.000	0.000
30	D	30	ASP	-1	-0.787	-0.855	8.662	-32.491	-32.491	0.000	0.000	0.000	0.000
31	D	31	ASN	0	0.056	0.024	11.976	0.899	0.899	0.000	0.000	0.000	0.000
32	D	32	THR	0	0.024	0.019	8.757	1.370	1.370	0.000	0.000	0.000	0.000
33	D	33	LEU	0	-0.059	-0.027	7.260	0.456	0.456	0.000	0.000	0.000	0.000
34	D	34	LEU	0	-0.037	-0.017	11.165	1.467	1.467	0.000	0.000	0.000	0.000
35	D	35	PHE	0	0.029	0.015	13.975	1.167	1.167	0.000	0.000	0.000	0.000
36	D	36	TYR	0	-0.022	-0.040	11.021	1.226	1.226	0.000	0.000	0.000	0.000
37	D	37	LYS	1	0.864	0.959	13.112	21.455	21.455	0.000	0.000	0.000	0.000
38	D	38	ALA	0	0.009	-0.002	14.550	1.064	1.064	0.000	0.000	0.000	0.000
39	D	39	LYS	1	0.899	0.952	16.229	17.119	17.119	0.000	0.000	0.000	0.000
40	D	40	THR	0	-0.011	-0.023	14.113	0.367	0.367	0.000	0.000	0.000	0.000
41	D	41	LEU	0	-0.046	-0.027	16.676	0.591	0.591	0.000	0.000	0.000	0.000
42	D	42	LEU	0	-0.039	-0.013	19.473	0.707	0.707	0.000	0.000	0.000	0.000
43	D	43	ALA	0	-0.022	-0.002	19.059	0.594	0.594	0.000	0.000	0.000	0.000
44	D	44	LEU	0	-0.044	-0.015	17.622	0.271	0.271	0.000	0.000	0.000	0.000
45	D	45	GLY	0	0.024	0.021	21.645	0.350	0.350	0.000	0.000	0.000	0.000
46	D	46	GLN	0	-0.075	-0.047	22.336	0.109	0.109	0.000	0.000	0.000	0.000
47	D	47	TYR	0	-0.039	-0.039	21.009	-0.744	-0.744	0.000	0.000	0.000	0.000
48	D	48	GLN	0	-0.021	-0.015	22.636	0.147	0.147	0.000	0.000	0.000	0.000
49	D	49	SER	0	0.004	0.021	22.298	-0.512	-0.512	0.000	0.000	0.000	0.000
50	D	50	GLN	0	-0.061	-0.041	17.870	-0.922	-0.922	0.000	0.000	0.000	0.000
51	D	51	ASP	-1	-0.793	-0.879	20.360	-15.407	-15.407	0.000	0.000	0.000	0.000
52	D	52	PRO	0	0.016	0.022	22.526	0.014	0.014	0.000	0.000	0.000	0.000
53	D	53	THR	0	-0.094	-0.052	23.043	0.717	0.717	0.000	0.000	0.000	0.000
54	D	54	SER	0	-0.044	-0.054	20.029	0.162	0.162	0.000	0.000	0.000	0.000
55	D	55	LYS	1	0.878	0.927	22.174	11.874	11.874	0.000	0.000	0.000	0.000
56	D	56	LEU	0	0.126	0.089	17.347	0.243	0.243	0.000	0.000	0.000	0.000
57	D	57	GLY	0	0.033	0.010	21.086	0.137	0.137	0.000	0.000	0.000	0.000
58	D	58	LYS	1	0.949	0.969	21.746	11.264	11.264	0.000	0.000	0.000	0.000
59	D	59	VAL	0	0.005	0.010	23.631	0.515	0.515	0.000	0.000	0.000	0.000
60	D	60	LEU	0	0.011	0.007	18.566	0.207	0.207	0.000	0.000	0.000	0.000
61	D	61	ASP	-1	-0.813	-0.898	23.096	-12.454	-12.454	0.000	0.000	0.000	0.000
62	D	62	LEU	0	-0.022	-0.015	25.992	0.392	0.392	0.000	0.000	0.000	0.000
63	D	63	TYR	0	0.018	0.014	23.715	0.370	0.370	0.000	0.000	0.000	0.000
64	D	64	VAL	0	-0.015	-0.016	24.309	0.207	0.207	0.000	0.000	0.000	0.000
65	D	65	GLN	0	-0.031	-0.016	27.030	0.157	0.157	0.000	0.000	0.000	0.000
66	D	66	PHE	0	-0.008	0.005	28.931	0.366	0.366	0.000	0.000	0.000	0.000
67	D	67	LEU	0	-0.016	-0.012	26.177	0.302	0.302	0.000	0.000	0.000	0.000
68	D	68	ASP	-1	-0.942	-0.955	30.266	-9.727	-9.727	0.000	0.000	0.000	0.000
69	D	69	THR	0	-0.104	-0.072	33.037	0.388	0.388	0.000	0.000	0.000	0.000
70	D	70	LYS	1	0.924	0.973	34.095	8.647	8.647	0.000	0.000	0.000	0.000
71	D	71	ASN	0	0.010	0.012	34.732	0.055	0.055	0.000	0.000	0.000	0.000
72	D	72	ILE	0	0.080	0.027	31.734	-0.237	-0.237	0.000	0.000	0.000	0.000
73	D	73	GLU	-1	-0.936	-0.946	33.863	-8.222	-8.222	0.000	0.000	0.000	0.000
74	D	74	GLU	-1	-0.924	-0.968	33.722	-9.150	-9.150	0.000	0.000	0.000	0.000
75	D	75	LEU	0	-0.016	-0.001	27.171	-0.183	-0.183	0.000	0.000	0.000	0.000
76	D	76	GLU	-1	-0.786	-0.896	30.468	-9.512	-9.512	0.000	0.000	0.000	0.000
77	D	77	ASN	0	-0.059	-0.046	32.583	0.132	0.132	0.000	0.000	0.000	0.000
78	D	78	LEU	0	-0.103	-0.046	29.671	0.004	0.004	0.000	0.000	0.000	0.000
79	D	79	LEU	0	0.049	0.019	26.365	-0.326	-0.326	0.000	0.000	0.000	0.000
80	D	80	LYS	1	0.959	0.995	30.290	8.268	8.268	0.000	0.000	0.000	0.000
81	D	81	ASP	-1	-0.932	-0.980	33.538	-8.674	-8.674	0.000	0.000	0.000	0.000
82	D	82	LYS	1	0.752	0.884	29.755	10.469	10.469	0.000	0.000	0.000	0.000
83	D	83	GLN	0	0.015	0.013	28.048	0.262	0.262	0.000	0.000	0.000	0.000
84	D	84	ASN	0	-0.030	-0.015	25.112	-0.196	-0.196	0.000	0.000	0.000	0.000
85	D	85	SER	0	0.038	0.017	19.078	-0.033	-0.033	0.000	0.000	0.000	0.000
86	D	86	PRO	0	0.045	0.031	18.455	0.565	0.565	0.000	0.000	0.000	0.000
87	D	87	TYR	0	-0.035	-0.033	11.966	0.399	0.399	0.000	0.000	0.000	0.000
88	D	88	GLU	-1	-0.925	-0.977	19.103	-13.127	-13.127	0.000	0.000	0.000	0.000
89	D	89	LEU	0	0.046	0.033	22.622	0.363	0.363	0.000	0.000	0.000	0.000
90	D	90	TYR	0	0.046	0.022	19.073	0.356	0.356	0.000	0.000	0.000	0.000
91	D	91	LEU	0	-0.039	-0.008	20.595	0.355	0.355	0.000	0.000	0.000	0.000
92	D	92	LEU	0	0.000	0.001	23.764	0.454	0.454	0.000	0.000	0.000	0.000
93	D	93	ALA	0	0.067	0.044	25.332	0.430	0.430	0.000	0.000	0.000	0.000
94	D	94	THR	0	-0.039	-0.019	23.723	0.272	0.272	0.000	0.000	0.000	0.000
95	D	95	ALA	0	-0.005	-0.012	26.262	0.332	0.332	0.000	0.000	0.000	0.000
96	D	96	GLN	0	-0.018	-0.024	29.178	0.241	0.241	0.000	0.000	0.000	0.000
97	D	97	ALA	0	0.012	0.009	28.580	0.346	0.346	0.000	0.000	0.000	0.000
98	D	98	ILE	0	-0.066	-0.027	27.208	0.277	0.277	0.000	0.000	0.000	0.000
99	D	99	LEU	0	-0.065	-0.037	31.276	0.300	0.300	0.000	0.000	0.000	0.000
100	D	100	GLY	0	-0.044	-0.011	33.740	0.314	0.314	0.000	0.000	0.000	0.000
101	D	101	ASP	-1	-0.927	-0.961	34.549	-8.525	-8.525	0.000	0.000	0.000	0.000
102	D	102	LEU	0	0.009	-0.019	31.282	-0.312	-0.312	0.000	0.000	0.000	0.000
103	D	103	ASP	-1	-0.870	-0.936	32.242	-8.785	-8.785	0.000	0.000	0.000	0.000
104	D	104	LYS	1	0.899	0.962	33.237	8.870	8.870	0.000	0.000	0.000	0.000
105	D	105	SER	0	-0.021	-0.009	28.619	-0.354	-0.354	0.000	0.000	0.000	0.000
106	D	106	LEU	0	0.000	-0.002	28.529	-0.416	-0.416	0.000	0.000	0.000	0.000
107	D	107	GLU	-1	-0.971	-0.980	28.911	-9.206	-9.206	0.000	0.000	0.000	0.000
108	D	108	THR	0	0.004	-0.015	27.152	-0.172	-0.172	0.000	0.000	0.000	0.000
109	D	109	CYS	0	-0.074	-0.039	24.814	-0.565	-0.565	0.000	0.000	0.000	0.000
110	D	110	VAL	0	-0.016	-0.017	25.013	-0.425	-0.425	0.000	0.000	0.000	0.000
111	D	111	GLU	-1	-0.981	-0.982	26.713	-10.695	-10.695	0.000	0.000	0.000	0.000
112	D	112	GLY	0	0.001	-0.019	23.855	-0.169	-0.169	0.000	0.000	0.000	0.000
113	D	113	ILE	0	-0.075	-0.041	21.888	-0.676	-0.676	0.000	0.000	0.000	0.000
114	D	114	ASP	-1	-0.958	-0.970	22.904	-11.985	-11.985	0.000	0.000	0.000	0.000
115	D	115	ASN	0	-0.049	-0.022	22.588	0.063	0.063	0.000	0.000	0.000	0.000
116	D	116	ASP	-1	-0.952	-0.976	22.906	-12.688	-12.688	0.000	0.000	0.000	0.000
117	D	117	GLU	-1	-0.956	-0.970	17.814	-17.890	-17.890	0.000	0.000	0.000	0.000
118	D	118	ALA	0	0.058	0.011	16.122	-0.004	-0.004	0.000	0.000	0.000	0.000
119	D	119	GLU	-1	-0.826	-0.902	12.529	-24.492	-24.492	0.000	0.000	0.000	0.000
120	D	120	GLY	0	0.030	-0.001	13.627	1.067	1.067	0.000	0.000	0.000	0.000
121	D	121	THR	0	0.012	-0.002	15.317	1.120	1.120	0.000	0.000	0.000	0.000
122	D	122	THR	0	-0.041	-0.030	14.323	0.405	0.405	0.000	0.000	0.000	0.000
123	D	123	GLU	-1	-0.808	-0.889	12.136	-21.874	-21.874	0.000	0.000	0.000	0.000
124	D	124	LEU	0	0.003	0.010	16.472	0.764	0.764	0.000	0.000	0.000	0.000
125	D	125	LEU	0	-0.004	0.023	19.204	0.787	0.787	0.000	0.000	0.000	0.000
126	D	126	LEU	0	-0.044	-0.015	17.475	0.623	0.623	0.000	0.000	0.000	0.000
127	D	127	LEU	0	0.008	0.013	20.365	0.610	0.610	0.000	0.000	0.000	0.000
128	D	128	ALA	0	0.054	0.022	22.608	0.633	0.633	0.000	0.000	0.000	0.000
129	D	129	ILE	0	-0.055	-0.020	23.517	0.633	0.633	0.000	0.000	0.000	0.000
130	D	130	GLU	-1	-0.892	-0.946	22.111	-12.697	-12.697	0.000	0.000	0.000	0.000
131	D	131	VAL	0	0.009	0.001	25.834	0.503	0.503	0.000	0.000	0.000	0.000
132	D	132	ALA	0	0.003	0.000	28.219	0.467	0.467	0.000	0.000	0.000	0.000
133	D	133	LEU	0	-0.073	-0.041	27.006	0.441	0.441	0.000	0.000	0.000	0.000
134	D	134	LEU	0	-0.019	-0.004	28.691	0.352	0.352	0.000	0.000	0.000	0.000
135	D	135	ASN	0	-0.057	-0.018	31.818	0.443	0.443	0.000	0.000	0.000	0.000
136	D	136	ASN	0	-0.047	-0.028	34.122	0.292	0.292	0.000	0.000	0.000	0.000
137	D	137	ASN	0	0.024	0.041	33.211	0.169	0.169	0.000	0.000	0.000	0.000
138	D	138	VAL	0	0.054	0.013	32.016	-0.269	-0.269	0.000	0.000	0.000	0.000
139	D	139	SER	0	-0.021	-0.002	31.689	-0.284	-0.284	0.000	0.000	0.000	0.000
140	D	140	THR	0	0.018	0.014	31.074	-0.137	-0.137	0.000	0.000	0.000	0.000
141	D	141	ALA	0	0.034	0.009	28.206	-0.289	-0.289	0.000	0.000	0.000	0.000
142	D	142	SER	0	-0.047	-0.033	27.479	-0.407	-0.407	0.000	0.000	0.000	0.000
143	D	143	THR	0	-0.016	-0.020	28.085	-0.190	-0.190	0.000	0.000	0.000	0.000
144	D	144	ILE	0	-0.012	-0.001	24.887	-0.155	-0.155	0.000	0.000	0.000	0.000
145	D	145	PHE	0	0.032	0.018	20.582	-0.409	-0.409	0.000	0.000	0.000	0.000
146	D	146	ASP	-1	-0.909	-0.955	24.011	-11.218	-11.218	0.000	0.000	0.000	0.000
147	D	147	ASN	0	-0.044	-0.024	26.080	-0.030	-0.030	0.000	0.000	0.000	0.000
148	D	148	TYR	0	0.078	0.050	17.548	-0.545	-0.545	0.000	0.000	0.000	0.000
149	D	149	THR	0	0.000	-0.016	21.209	-0.630	-0.630	0.000	0.000	0.000	0.000
150	D	150	ASN	0	-0.143	-0.088	22.065	-0.119	-0.119	0.000	0.000	0.000	0.000
151	D	151	ALA	0	-0.044	-0.009	23.411	0.352	0.352	0.000	0.000	0.000	0.000
152	D	152	ILE	0	-0.021	-0.007	17.053	-0.377	-0.377	0.000	0.000	0.000	0.000
153	D	153	GLU	-1	-0.923	-0.957	17.416	-14.603	-14.603	0.000	0.000	0.000	0.000
154	D	154	ASP	-1	-0.908	-0.959	14.423	-17.835	-17.835	0.000	0.000	0.000	0.000
155	D	155	THR	0	-0.045	-0.023	10.359	-0.988	-0.988	0.000	0.000	0.000	0.000
156	D	156	VAL	0	-0.006	0.007	10.641	-2.105	-2.105	0.000	0.000	0.000	0.000
157	D	157	SER	0	-0.010	-0.010	12.356	-0.478	-0.478	0.000	0.000	0.000	0.000
158	D	158	GLY	0	0.010	-0.001	9.733	-0.247	-0.247	0.000	0.000	0.000	0.000
159	D	159	ASP	-1	-0.848	-0.914	6.994	-34.738	-34.738	0.000	0.000	0.000	0.000
160	D	160	ASN	0	-0.009	-0.027	8.332	0.458	0.458	0.000	0.000	0.000	0.000
161	D	161	GLU	-1	-0.834	-0.894	11.527	-17.084	-17.084	0.000	0.000	0.000	0.000
162	D	162	MET	0	-0.045	-0.004	7.773	1.646	1.646	0.000	0.000	0.000	0.000
163	D	163	ILE	0	-0.031	-0.011	11.579	0.803	0.803	0.000	0.000	0.000	0.000
164	D	164	LEU	0	0.033	0.007	14.878	1.136	1.136	0.000	0.000	0.000	0.000
165	D	165	ASN	0	-0.017	-0.020	15.004	1.448	1.448	0.000	0.000	0.000	0.000
166	D	166	LEU	0	-0.022	0.004	17.207	0.805	0.805	0.000	0.000	0.000	0.000
167	D	167	ALA	0	0.045	0.017	18.936	0.764	0.764	0.000	0.000	0.000	0.000
168	D	168	GLU	-1	-0.882	-0.945	20.820	-12.036	-12.036	0.000	0.000	0.000	0.000
169	D	169	SER	0	-0.039	-0.016	21.546	0.693	0.693	0.000	0.000	0.000	0.000
170	D	170	TYR	0	-0.033	-0.036	21.664	0.606	0.606	0.000	0.000	0.000	0.000
171	D	171	ILE	0	0.050	0.025	25.006	0.605	0.605	0.000	0.000	0.000	0.000
172	D	172	LYS	1	0.760	0.886	23.346	12.382	12.382	0.000	0.000	0.000	0.000
173	D	173	PHE	0	-0.032	-0.013	27.196	0.392	0.392	0.000	0.000	0.000	0.000
174	D	174	ALA	0	0.019	0.017	28.915	0.351	0.351	0.000	0.000	0.000	0.000
175	D	175	THR	0	-0.088	-0.063	30.529	0.369	0.369	0.000	0.000	0.000	0.000
176	D	176	ASN	0	-0.023	-0.012	31.928	0.137	0.137	0.000	0.000	0.000	0.000
177	D	177	LYS	1	0.944	0.993	28.322	10.362	10.362	0.000	0.000	0.000	0.000
178	D	178	GLU	-1	-0.848	-0.932	27.486	-10.722	-10.722	0.000	0.000	0.000	0.000
179	D	179	THR	0	0.013	0.014	29.091	-0.285	-0.285	0.000	0.000	0.000	0.000
180	D	180	ALA	0	-0.004	-0.007	30.317	-0.065	-0.065	0.000	0.000	0.000	0.000
181	D	181	THR	0	-0.044	-0.025	28.215	0.105	0.105	0.000	0.000	0.000	0.000
182	D	182	SER	0	0.000	-0.010	24.563	-0.355	-0.355	0.000	0.000	0.000	0.000
183	D	183	ASN	0	0.077	0.042	23.856	-0.819	-0.819	0.000	0.000	0.000	0.000
184	D	184	PHE	0	-0.033	-0.012	24.636	-0.232	-0.232	0.000	0.000	0.000	0.000
185	D	185	TYR	0	0.010	-0.022	23.346	-0.078	-0.078	0.000	0.000	0.000	0.000
186	D	186	TYR	0	0.074	0.053	16.705	-0.158	-0.158	0.000	0.000	0.000	0.000
187	D	187	TYR	0	0.016	-0.008	19.965	-0.524	-0.524	0.000	0.000	0.000	0.000
188	D	188	GLU	-1	-0.922	-0.956	21.786	-10.977	-10.977	0.000	0.000	0.000	0.000
189	D	189	GLU	-1	-0.901	-0.935	16.607	-14.933	-14.933	0.000	0.000	0.000	0.000
190	D	190	LEU	0	0.014	0.007	15.478	-0.583	-0.583	0.000	0.000	0.000	0.000
191	D	191	SER	0	-0.092	-0.056	17.921	-0.207	-0.207	0.000	0.000	0.000	0.000
192	D	192	GLN	0	-0.083	-0.051	20.015	-0.117	-0.117	0.000	0.000	0.000	0.000
193	D	193	THR	0	-0.056	-0.017	13.319	-0.147	-0.147	0.000	0.000	0.000	0.000
194	D	194	PHE	0	-0.013	-0.013	10.309	-0.628	-0.628	0.000	0.000	0.000	0.000
195	D	195	PRO	0	0.001	0.027	16.286	0.371	0.371	0.000	0.000	0.000	0.000
196	D	196	THR	0	-0.009	-0.004	18.206	-0.156	-0.156	0.000	0.000	0.000	0.000
197	D	197	TRP	0	-0.022	-0.015	20.716	0.351	0.351	0.000	0.000	0.000	0.000
198	D	198	LYS	1	0.917	0.978	18.229	14.845	14.845	0.000	0.000	0.000	0.000
199	D	199	THR	0	0.011	0.001	18.039	0.551	0.551	0.000	0.000	0.000	0.000
200	D	200	GLN	0	0.025	0.003	21.219	0.660	0.660	0.000	0.000	0.000	0.000
201	D	201	LEU	0	-0.004	-0.003	24.540	0.518	0.518	0.000	0.000	0.000	0.000
202	D	202	GLY	0	0.035	0.025	24.265	0.351	0.351	0.000	0.000	0.000	0.000
203	D	203	LEU	0	0.011	-0.003	24.644	0.449	0.449	0.000	0.000	0.000	0.000
204	D	204	LEU	0	-0.058	-0.019	26.404	0.395	0.395	0.000	0.000	0.000	0.000
205	D	205	ASN	0	-0.015	-0.018	28.372	0.516	0.516	0.000	0.000	0.000	0.000
206	D	206	LEU	0	0.000	0.014	26.249	0.318	0.318	0.000	0.000	0.000	0.000
207	D	207	HIS	1	0.852	0.917	29.000	9.709	9.709	0.000	0.000	0.000	0.000
208	D	208	LEU	0	0.010	0.012	32.352	0.300	0.300	0.000	0.000	0.000	0.000
209	D	209	GLN	0	0.018	0.008	31.190	0.058	0.058	0.000	0.000	0.000	0.000
210	D	210	GLN	0	-0.028	-0.009	31.685	0.439	0.439	0.000	0.000	0.000	0.000
211	D	211	ARG	1	0.871	0.932	35.323	7.858	7.858	0.000	0.000	0.000	0.000
212	D	212	ASN	0	0.011	0.040	33.361	-0.063	-0.063	0.000	0.000	0.000	0.000
213	D	213	ILE	0	0.066	0.008	35.740	-0.184	-0.184	0.000	0.000	0.000	0.000
214	D	214	ALA	0	-0.010	0.013	37.763	-0.024	-0.024	0.000	0.000	0.000	0.000
215	D	215	GLU	-1	-0.868	-0.948	32.278	-8.280	-8.280	0.000	0.000	0.000	0.000
216	D	216	ALA	0	-0.010	-0.006	32.790	-0.252	-0.252	0.000	0.000	0.000	0.000
217	D	217	GLN	0	-0.010	-0.013	33.917	-0.136	-0.136	0.000	0.000	0.000	0.000
218	D	218	GLY	0	0.023	0.010	33.943	-0.065	-0.065	0.000	0.000	0.000	0.000
219	D	219	ILE	0	-0.010	-0.010	27.677	-0.139	-0.139	0.000	0.000	0.000	0.000
220	D	220	VAL	0	-0.025	-0.018	30.801	-0.218	-0.218	0.000	0.000	0.000	0.000
221	D	221	GLU	-1	-0.900	-0.951	33.358	-7.835	-7.835	0.000	0.000	0.000	0.000
222	D	222	LEU	0	-0.033	-0.014	27.323	-0.070	-0.070	0.000	0.000	0.000	0.000
223	D	223	LEU	0	-0.020	-0.013	26.707	-0.205	-0.205	0.000	0.000	0.000	0.000
224	D	224	LEU	0	-0.050	-0.019	30.398	-0.010	-0.010	0.000	0.000	0.000	0.000
225	D	225	SER	0	-0.013	0.017	30.643	0.093	0.093	0.000	0.000	0.000	0.000
226	D	226	ASP	-1	-0.864	-0.943	30.779	-9.089	-9.089	0.000	0.000	0.000	0.000
227	D	227	TYR	0	-0.024	-0.007	21.535	-0.231	-0.231	0.000	0.000	0.000	0.000
228	D	228	TYR	0	0.049	0.026	23.303	-0.631	-0.631	0.000	0.000	0.000	0.000
229	D	229	SER	0	0.021	-0.003	27.629	-0.123	-0.123	0.000	0.000	0.000	0.000
230	D	230	VAL	0	-0.110	-0.058	30.149	0.173	0.173	0.000	0.000	0.000	0.000
231	D	231	GLU	-1	-0.950	-0.982	26.471	-10.552	-10.552	0.000	0.000	0.000	0.000
232	D	232	GLN	0	-0.029	-0.020	22.681	-0.831	-0.831	0.000	0.000	0.000	0.000
233	D	233	LYS	1	0.907	0.954	25.554	9.352	9.352	0.000	0.000	0.000	0.000
234	D	234	GLU	-1	-0.839	-0.921	22.694	-12.805	-12.805	0.000	0.000	0.000	0.000
235	D	235	ASN	0	0.028	0.010	20.519	-0.237	-0.237	0.000	0.000	0.000	0.000
236	D	236	ALA	0	-0.026	-0.006	23.640	-0.082	-0.082	0.000	0.000	0.000	0.000
237	D	237	VAL	0	-0.023	-0.021	26.850	0.339	0.339	0.000	0.000	0.000	0.000
238	D	238	LEU	0	-0.010	0.007	22.380	0.243	0.243	0.000	0.000	0.000	0.000
239	D	239	TYR	0	0.000	-0.008	20.662	-0.025	-0.025	0.000	0.000	0.000	0.000
240	D	240	LYS	1	0.987	1.011	27.627	8.945	8.945	0.000	0.000	0.000	0.000
241	D	241	PRO	0	0.085	0.031	30.553	0.211	0.211	0.000	0.000	0.000	0.000
242	D	242	THR	0	-0.022	-0.017	28.252	0.299	0.299	0.000	0.000	0.000	0.000
243	D	243	PHE	0	-0.005	0.003	30.264	0.107	0.107	0.000	0.000	0.000	0.000
244	D	244	LEU	0	0.012	0.007	31.796	0.211	0.211	0.000	0.000	0.000	0.000
245	D	245	ALA	0	0.008	0.002	33.568	0.231	0.231	0.000	0.000	0.000	0.000
246	D	246	ASN	0	0.032	0.014	29.790	0.273	0.273	0.000	0.000	0.000	0.000
247	D	247	GLN	0	0.004	-0.006	34.240	0.079	0.079	0.000	0.000	0.000	0.000
248	D	248	ILE	0	0.011	0.022	36.804	0.214	0.214	0.000	0.000	0.000	0.000
249	D	249	THR	0	-0.035	-0.010	36.414	0.186	0.186	0.000	0.000	0.000	0.000
250	D	250	LEU	0	0.022	0.005	36.387	0.150	0.150	0.000	0.000	0.000	0.000
251	D	251	ALA	0	-0.010	-0.011	38.953	0.165	0.165	0.000	0.000	0.000	0.000
252	D	252	LEU	0	0.023	0.012	41.948	0.171	0.171	0.000	0.000	0.000	0.000
253	D	253	MET	0	-0.093	-0.038	38.383	0.088	0.088	0.000	0.000	0.000	0.000
254	D	254	GLN	0	-0.070	-0.037	40.812	0.179	0.179	0.000	0.000	0.000	0.000
255	D	255	GLY	0	-0.049	-0.017	44.717	0.131	0.131	0.000	0.000	0.000	0.000
256	D	256	LEU	0	-0.054	-0.026	43.460	0.125	0.125	0.000	0.000	0.000	0.000
257	D	257	ASP	-1	-0.899	-0.954	46.728	-6.338	-6.338	0.000	0.000	0.000	0.000
258	D	258	THR	0	-0.040	-0.021	43.329	-0.045	-0.045	0.000	0.000	0.000	0.000
259	D	259	GLU	-1	-0.883	-0.933	43.875	-6.979	-6.979	0.000	0.000	0.000	0.000
260	D	260	ASP	-1	-0.841	-0.922	44.022	-6.503	-6.503	0.000	0.000	0.000	0.000
261	D	261	LEU	0	-0.018	-0.013	44.210	-0.105	-0.105	0.000	0.000	0.000	0.000
262	D	262	THR	0	-0.034	-0.029	39.167	-0.166	-0.166	0.000	0.000	0.000	0.000
263	D	263	ASN	0	-0.064	-0.043	40.609	-0.145	-0.145	0.000	0.000	0.000	0.000
264	D	264	GLN	0	0.026	0.008	42.042	-0.082	-0.082	0.000	0.000	0.000	0.000
265	D	265	LEU	0	-0.084	-0.033	38.657	-0.090	-0.090	0.000	0.000	0.000	0.000
266	D	266	VAL	0	0.013	0.005	35.979	-0.110	-0.110	0.000	0.000	0.000	0.000
267	D	267	LYS	1	0.924	0.969	38.605	6.815	6.815	0.000	0.000	0.000	0.000
268	D	268	LEU	0	-0.102	-0.047	41.407	0.057	0.057	0.000	0.000	0.000	0.000
269	D	269	ASP	-1	-0.987	-0.982	35.346	-8.813	-8.813	0.000	0.000	0.000	0.000
270	D	270	HIS	0	0.020	0.008	31.320	-0.008	-0.008	0.000	0.000	0.000	0.000
271	D	271	GLU	-1	-0.932	-0.966	36.451	-7.725	-7.725	0.000	0.000	0.000	0.000
272	D	272	HIS	0	0.009	0.001	31.599	0.068	0.068	0.000	0.000	0.000	0.000
273	D	273	ALA	0	0.054	0.010	33.716	0.260	0.260	0.000	0.000	0.000	0.000
274	D	274	PHE	0	0.014	0.017	35.509	0.198	0.198	0.000	0.000	0.000	0.000
275	D	275	ILE	0	0.059	0.029	37.677	0.265	0.265	0.000	0.000	0.000	0.000
276	D	276	LYS	1	0.927	0.967	38.014	7.907	7.907	0.000	0.000	0.000	0.000
277	D	277	HIS	0	0.019	0.002	37.915	0.026	0.026	0.000	0.000	0.000	0.000
278	D	278	HIS	0	0.009	0.018	41.337	0.136	0.136	0.000	0.000	0.000	0.000
279	D	279	GLN	0	-0.005	-0.021	42.364	0.287	0.287	0.000	0.000	0.000	0.000
280	D	280	GLU	-1	-0.883	-0.928	42.709	-7.011	-7.011	0.000	0.000	0.000	0.000
281	D	281	ILE	0	-0.051	-0.036	45.094	0.161	0.161	0.000	0.000	0.000	0.000
282	D	282	ASP	-1	-0.927	-0.950	47.251	-6.140	-6.140	0.000	0.000	0.000	0.000
283	D	283	ALA	0	0.051	0.015	49.052	0.155	0.155	0.000	0.000	0.000	0.000
284	D	284	LYS	1	0.880	0.941	46.264	6.776	6.776	0.000	0.000	0.000	0.000
285	D	285	PHE	0	-0.031	-0.014	51.335	0.128	0.128	0.000	0.000	0.000	0.000
286	D	286	ASP	-1	-0.795	-0.900	53.372	-5.521	-5.521	0.000	0.000	0.000	0.000
287	D	287	GLU	-1	-1.017	-1.002	53.377	-5.759	-5.759	0.000	0.000	0.000	0.000
288	D	288	LEU	0	-0.064	-0.044	54.675	0.126	0.126	0.000	0.000	0.000	0.000
289	D	289	VAL	0	-0.008	0.004	57.545	0.105	0.105	0.000	0.000	0.000	0.000
290	D	290	ARG	1	0.816	0.895	56.942	5.515	5.515	0.000	0.000	0.000	0.000
291	D	291	LYS	1	0.847	0.936	59.249	5.354	5.354	0.000	0.000	0.000	0.000
292	D	292	TYR	0	-0.093	-0.061	59.748	0.047	0.047	0.000	0.000	0.000	0.000
293	D	293	ASP	-2	-1.857	-1.893	64.208	-9.484	-9.484	0.000	0.000	0.000	0.000

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