FMO DATABASE

FMODB ID: J31L9

Calculation Name: 4H3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 4H3W

Chain ID: A

ChEMBL ID:

UniProt ID: A6LBC8

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	313
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4273755.489098
FMO2-HF: Nuclear repulsion	4150444.194689
FMO2-HF: Total energy	-123311.294409
FMO2-MP2: Total energy	-123671.220444

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:38:GLU)

Summations of interaction energy for fragment #1(A:38:GLU)

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.
146.996	141.575	21.003	-6.805	-8.779	0.099

Interaction energy analysis for fragmet #1(A:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.910 / q_NPA : -0.955

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	40	TRP	0	-0.005	0.010	3.861	-7.265	-5.659	-0.008	-0.545	-1.053	0.002
4	A	41	VAL	0	-0.046	-0.040	6.282	-1.049	-1.049	0.000	0.000	0.000	0.000
5	A	42	ALA	0	0.011	0.013	9.776	0.003	0.003	0.000	0.000	0.000	0.000
6	A	43	PRO	0	-0.032	-0.016	13.101	-0.343	-0.343	0.000	0.000	0.000	0.000
7	A	44	LEU	0	0.049	0.022	16.802	0.535	0.535	0.000	0.000	0.000	0.000
8	A	45	GLY	0	0.035	0.036	19.433	-0.542	-0.542	0.000	0.000	0.000	0.000
9	A	46	MET	0	-0.097	-0.053	22.098	0.345	0.345	0.000	0.000	0.000	0.000
10	A	47	GLY	0	0.082	0.057	24.835	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	48	TYR	0	-0.087	-0.061	27.252	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	49	VAL	0	0.037	0.048	30.499	-0.120	-0.120	0.000	0.000	0.000	0.000
13	A	50	THR	0	-0.045	-0.071	33.992	0.028	0.028	0.000	0.000	0.000	0.000
14	A	51	SER	0	-0.014	-0.038	37.398	0.096	0.096	0.000	0.000	0.000	0.000
15	A	52	ASP	-1	-0.818	-0.876	40.169	7.308	7.308	0.000	0.000	0.000	0.000
16	A	53	ASP	-1	-0.844	-0.893	36.514	8.350	8.350	0.000	0.000	0.000	0.000
17	A	54	VAL	0	-0.038	-0.013	35.484	0.060	0.060	0.000	0.000	0.000	0.000
18	A	55	VAL	0	-0.006	-0.004	38.056	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	56	ASN	0	0.041	0.035	41.376	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	57	VAL	0	-0.017	-0.036	43.627	-0.183	-0.183	0.000	0.000	0.000	0.000
21	A	58	GLU	-1	-0.918	-0.958	45.038	6.545	6.545	0.000	0.000	0.000	0.000
22	A	59	MLY	1	0.752	0.899	41.502	-7.558	-7.558	0.000	0.000	0.000	0.000
23	A	60	VAL	0	-0.054	-0.019	48.238	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	61	PRO	0	-0.007	-0.021	50.955	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	62	SER	0	-0.045	-0.027	54.167	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	63	ILE	0	-0.032	-0.012	49.093	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	64	ARG	1	0.757	0.846	52.639	-5.482	-5.482	0.000	0.000	0.000	0.000
28	A	65	GLU	-1	-0.788	-0.871	48.841	6.508	6.508	0.000	0.000	0.000	0.000
29	A	66	VAL	0	-0.036	-0.025	52.261	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	67	ASP	-1	-0.910	-0.954	52.273	5.781	5.781	0.000	0.000	0.000	0.000
31	A	68	GLY	0	-0.029	-0.018	48.750	0.101	0.101	0.000	0.000	0.000	0.000
32	A	69	ALA	0	-0.012	-0.005	47.534	0.172	0.172	0.000	0.000	0.000	0.000
33	A	70	TYR	0	0.021	-0.009	44.012	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	71	VAL	0	-0.039	-0.035	49.442	0.002	0.002	0.000	0.000	0.000	0.000
35	A	72	MET	0	0.021	0.043	50.899	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	73	ILE	0	-0.050	-0.035	54.080	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	74	TYR	0	-0.003	-0.026	55.822	-0.024	-0.024	0.000	0.000	0.000	0.000
38	A	75	ASP	-1	-0.827	-0.888	60.887	5.098	5.098	0.000	0.000	0.000	0.000
39	A	76	GLY	0	0.031	0.026	64.347	0.000	0.000	0.000	0.000	0.000	0.000
40	A	77	GLU	-1	-0.932	-0.988	67.910	4.302	4.302	0.000	0.000	0.000	0.000
41	A	78	MET	0	-0.020	0.017	70.097	0.003	0.003	0.000	0.000	0.000	0.000
42	A	79	MLY	1	0.933	0.973	72.307	-4.147	-4.147	0.000	0.000	0.000	0.000
43	A	80	ILE	0	0.015	0.001	75.442	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	81	MLY	1	0.813	0.890	74.750	-4.280	-4.280	0.000	0.000	0.000	0.000
45	A	82	GLY	0	0.006	0.001	80.489	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	83	MLY	1	0.821	0.911	84.318	-3.700	-3.700	0.000	0.000	0.000	0.000
47	A	84	SER	0	-0.008	-0.001	85.101	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	85	LEU	0	-0.026	-0.012	87.296	0.001	0.001	0.000	0.000	0.000	0.000
49	A	86	ARG	1	0.902	0.944	84.581	-3.730	-3.730	0.000	0.000	0.000	0.000
50	A	87	ALA	0	0.055	0.039	85.451	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	88	ALA	0	-0.019	-0.021	86.668	0.025	0.025	0.000	0.000	0.000	0.000
52	A	89	SER	0	-0.015	-0.003	81.476	0.005	0.005	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.837	-0.919	81.249	3.912	3.912	0.000	0.000	0.000	0.000
54	A	91	MLY	1	0.911	0.985	76.685	-4.170	-4.170	0.000	0.000	0.000	0.000
55	A	92	VAL	0	-0.046	-0.016	80.516	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	93	GLU	-1	-0.730	-0.799	73.990	4.356	4.356	0.000	0.000	0.000	0.000
57	A	94	ILE	0	-0.065	-0.042	77.305	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	95	ALA	0	-0.003	-0.008	74.827	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	96	SER	0	-0.018	-0.029	72.099	0.000	0.000	0.000	0.000	0.000	0.000
60	A	97	GLU	-1	-0.826	-0.893	66.977	4.686	4.686	0.000	0.000	0.000	0.000
61	A	98	ASP	-1	-0.861	-0.912	66.166	4.812	4.812	0.000	0.000	0.000	0.000
62	A	99	ILE	0	0.023	0.029	61.317	0.008	0.008	0.000	0.000	0.000	0.000
63	A	100	THR	0	-0.016	-0.014	59.378	0.043	0.043	0.000	0.000	0.000	0.000
64	A	101	THR	0	-0.022	-0.051	56.680	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.002	0.014	54.833	0.094	0.094	0.000	0.000	0.000	0.000
66	A	103	ASP	-1	-0.773	-0.840	52.728	5.938	5.938	0.000	0.000	0.000	0.000
67	A	104	ILE	0	0.004	0.000	50.624	0.131	0.131	0.000	0.000	0.000	0.000
68	A	105	ASP	-1	-0.829	-0.919	49.272	6.312	6.312	0.000	0.000	0.000	0.000
69	A	106	GLY	0	-0.018	0.001	47.465	0.138	0.138	0.000	0.000	0.000	0.000
70	A	107	LEU	0	-0.006	-0.015	45.572	0.121	0.121	0.000	0.000	0.000	0.000
71	A	108	PHE	0	0.006	-0.006	40.422	0.152	0.152	0.000	0.000	0.000	0.000
72	A	109	ASP	-1	-0.838	-0.914	40.083	7.490	7.490	0.000	0.000	0.000	0.000
73	A	110	GLY	0	-0.010	-0.011	40.913	0.190	0.190	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.957	-0.973	43.072	6.909	6.909	0.000	0.000	0.000	0.000
75	A	112	PHE	0	-0.041	-0.025	43.005	0.153	0.153	0.000	0.000	0.000	0.000
76	A	113	VAL	0	-0.020	0.002	44.848	-0.193	-0.193	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.020	0.013	46.407	0.084	0.084	0.000	0.000	0.000	0.000
78	A	115	ALA	0	0.006	-0.010	47.544	-0.161	-0.161	0.000	0.000	0.000	0.000
79	A	116	LEU	0	-0.041	-0.018	48.070	0.103	0.103	0.000	0.000	0.000	0.000
80	A	117	THR	0	-0.033	-0.042	49.004	-0.147	-0.147	0.000	0.000	0.000	0.000
81	A	118	ASN	0	-0.050	-0.054	51.744	-0.173	-0.173	0.000	0.000	0.000	0.000
82	A	119	PRO	0	0.055	0.072	53.581	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	120	HIS	1	0.731	0.834	56.067	-5.515	-5.515	0.000	0.000	0.000	0.000
84	A	121	ILE	0	0.023	0.019	59.881	0.012	0.012	0.000	0.000	0.000	0.000
85	A	122	THR	0	-0.066	-0.021	63.097	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	123	LEU	0	0.025	0.008	66.063	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	124	MLY	1	0.879	0.947	68.103	-4.642	-4.642	0.000	0.000	0.000	0.000
88	A	125	SER	0	-0.004	0.009	71.892	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	126	ASN	0	-0.047	-0.044	75.436	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	127	VAL	0	-0.002	0.002	78.690	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	128	MLY	1	0.841	0.936	81.382	-3.904	-3.904	0.000	0.000	0.000	0.000
92	A	129	ASN	0	-0.043	-0.043	85.048	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.029	0.014	84.446	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	131	SER	0	0.018	-0.012	82.586	0.043	0.043	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.050	-0.016	80.539	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	133	ASP	-1	-0.792	-0.858	78.877	4.052	4.052	0.000	0.000	0.000	0.000
97	A	134	CYS	0	-0.081	-0.061	75.488	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	135	SER	0	0.014	-0.031	73.196	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	136	LEU	0	-0.028	-0.006	67.506	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	137	SER	0	-0.031	-0.006	68.578	0.078	0.078	0.000	0.000	0.000	0.000
101	A	138	ILE	0	0.036	0.003	62.732	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	139	GLU	-1	-0.850	-0.945	63.105	4.976	4.976	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.025	0.026	58.010	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.824	-0.947	58.579	5.125	5.125	0.000	0.000	0.000	0.000
105	A	142	ASN	0	0.066	0.043	53.305	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	143	THR	0	-0.019	-0.018	53.926	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	144	SER	0	-0.085	-0.030	53.317	0.007	0.007	0.000	0.000	0.000	0.000
108	A	145	MLY	1	0.916	0.959	51.186	-6.049	-6.049	0.000	0.000	0.000	0.000
109	A	146	MLY	1	0.854	0.948	57.140	-5.000	-5.000	0.000	0.000	0.000	0.000
110	A	147	GLU	-1	-0.869	-0.938	56.199	5.635	5.635	0.000	0.000	0.000	0.000
111	A	148	ALA	0	0.037	0.018	60.425	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.021	-0.022	62.204	0.001	0.001	0.000	0.000	0.000	0.000
113	A	150	SER	0	0.046	0.023	64.282	-0.058	-0.058	0.000	0.000	0.000	0.000
114	A	151	SER	0	-0.045	-0.031	66.862	0.075	0.075	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.812	-0.877	69.095	4.329	4.329	0.000	0.000	0.000	0.000
116	A	153	PHE	0	-0.012	-0.020	70.615	0.033	0.033	0.000	0.000	0.000	0.000
117	A	154	THR	0	-0.022	-0.016	74.345	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	155	LEU	0	0.001	0.022	74.483	0.022	0.022	0.000	0.000	0.000	0.000
119	A	156	SER	0	-0.002	-0.032	77.889	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	157	THR	0	-0.005	-0.006	79.646	0.039	0.039	0.000	0.000	0.000	0.000
121	A	158	VAL	0	-0.016	-0.001	79.175	0.014	0.014	0.000	0.000	0.000	0.000
122	A	159	SER	0	-0.024	0.006	75.818	0.026	0.026	0.000	0.000	0.000	0.000
123	A	160	PRO	0	0.004	0.017	75.909	0.019	0.019	0.000	0.000	0.000	0.000
124	A	161	ASN	0	0.014	0.017	71.035	0.051	0.051	0.000	0.000	0.000	0.000
125	A	162	ILE	0	-0.010	-0.004	69.002	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	163	TRP	0	0.039	0.014	59.995	0.003	0.003	0.000	0.000	0.000	0.000
127	A	164	ILE	0	-0.011	-0.011	64.050	-0.035	-0.035	0.000	0.000	0.000	0.000
128	A	165	GLY	0	0.087	0.037	60.692	0.066	0.066	0.000	0.000	0.000	0.000
129	A	166	PRO	0	0.030	0.036	56.318	-0.101	-0.101	0.000	0.000	0.000	0.000
130	A	167	LEU	0	-0.021	-0.022	54.930	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	168	ASP	-1	-0.885	-0.952	59.554	4.904	4.904	0.000	0.000	0.000	0.000
132	A	169	PRO	0	-0.002	0.009	61.219	0.058	0.058	0.000	0.000	0.000	0.000
133	A	170	MLY	1	0.899	0.952	61.259	-5.085	-5.085	0.000	0.000	0.000	0.000
134	A	171	THR	0	0.001	-0.006	64.453	0.000	0.000	0.000	0.000	0.000	0.000
135	A	172	ASP	-1	-0.888	-0.947	67.179	4.484	4.484	0.000	0.000	0.000	0.000
136	A	173	ALA	0	-0.078	-0.035	68.936	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	174	PHE	0	0.044	-0.002	65.932	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	175	MLY	1	0.902	0.957	69.512	-4.486	-4.486	0.000	0.000	0.000	0.000
139	A	176	PHE	0	0.030	0.019	62.795	0.007	0.007	0.000	0.000	0.000	0.000
140	A	177	VAL	0	-0.045	-0.026	66.813	-0.088	-0.088	0.000	0.000	0.000	0.000
141	A	178	MLY	1	0.845	0.919	59.287	-5.196	-5.196	0.000	0.000	0.000	0.000
142	A	179	ASN	0	-0.037	-0.037	62.405	0.017	0.017	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.788	-0.896	58.409	5.386	5.386	0.000	0.000	0.000	0.000
144	A	181	MLY	1	0.825	0.946	57.793	-5.282	-5.282	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.015	0.004	58.512	0.035	0.035	0.000	0.000	0.000	0.000
146	A	183	PRO	0	0.046	0.004	53.796	0.027	0.027	0.000	0.000	0.000	0.000
147	A	184	GLY	0	0.033	0.029	54.079	0.092	0.092	0.000	0.000	0.000	0.000
148	A	185	ILE	0	-0.061	-0.035	54.981	0.032	0.032	0.000	0.000	0.000	0.000
149	A	186	VAL	0	0.007	0.001	52.985	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	187	GLN	0	-0.054	-0.037	50.029	0.080	0.080	0.000	0.000	0.000	0.000
151	A	188	ILE	0	-0.063	-0.029	50.348	0.124	0.124	0.000	0.000	0.000	0.000
152	A	189	VAL	0	0.040	0.049	48.558	0.014	0.014	0.000	0.000	0.000	0.000
153	A	190	PRO	0	-0.050	-0.014	51.966	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	191	GLN	0	0.068	0.021	52.886	-0.103	-0.103	0.000	0.000	0.000	0.000
155	A	192	MLY	1	0.736	0.881	56.502	-5.081	-5.081	0.000	0.000	0.000	0.000
156	A	193	ILE	0	0.005	0.001	57.872	0.031	0.031	0.000	0.000	0.000	0.000
157	A	194	HIS	0	-0.069	-0.037	61.696	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.014	-0.009	64.596	0.020	0.020	0.000	0.000	0.000	0.000
159	A	196	SER	0	-0.014	-0.035	67.796	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	197	LEU	0	0.000	0.008	71.269	0.010	0.010	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.003	-0.012	73.522	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	199	ALA	0	0.043	0.015	76.520	0.025	0.025	0.000	0.000	0.000	0.000
163	A	200	ASP	-1	-0.775	-0.875	79.283	3.797	3.797	0.000	0.000	0.000	0.000
164	A	201	SER	0	-0.008	-0.039	82.293	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	202	MLY	1	0.780	0.919	84.480	-3.846	-3.846	0.000	0.000	0.000	0.000
166	A	203	GLN	0	-0.026	-0.027	83.275	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	204	TRP	0	0.071	0.029	82.923	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	205	THR	0	-0.079	-0.054	85.097	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	206	ASN	0	-0.032	-0.026	88.499	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	207	ALA	0	0.005	0.030	86.657	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	208	PRO	0	0.029	0.002	88.033	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	209	ALA	0	-0.017	-0.019	88.011	0.039	0.039	0.000	0.000	0.000	0.000
173	A	210	ASP	-1	-0.902	-0.957	86.278	3.709	3.709	0.000	0.000	0.000	0.000
174	A	211	ALA	0	-0.014	-0.008	84.858	0.041	0.041	0.000	0.000	0.000	0.000
175	A	212	LEU	0	0.000	0.003	77.843	0.033	0.033	0.000	0.000	0.000	0.000
176	A	213	SER	0	-0.038	-0.012	79.830	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	214	GLU	-1	-0.757	-0.872	76.234	4.114	4.114	0.000	0.000	0.000	0.000
178	A	215	LEU	0	0.012	0.028	73.272	0.024	0.024	0.000	0.000	0.000	0.000
179	A	216	ARG	1	0.823	0.893	70.106	-4.277	-4.277	0.000	0.000	0.000	0.000
180	A	217	TYR	0	-0.065	-0.061	64.577	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	218	ALA	0	0.010	0.004	62.881	0.015	0.015	0.000	0.000	0.000	0.000
182	A	219	VAL	0	-0.017	-0.008	59.095	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	220	GLU	-1	-0.818	-0.909	56.870	5.506	5.506	0.000	0.000	0.000	0.000
184	A	221	LEU	0	0.016	-0.002	53.536	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	222	PRO	0	0.002	0.002	52.153	0.087	0.087	0.000	0.000	0.000	0.000
186	A	223	LEU	0	0.070	0.047	46.453	0.021	0.021	0.000	0.000	0.000	0.000
187	A	224	THR	0	-0.027	-0.025	46.855	0.146	0.146	0.000	0.000	0.000	0.000
188	A	225	PRO	0	0.049	0.032	43.478	-0.167	-0.167	0.000	0.000	0.000	0.000
189	A	226	ALA	0	0.008	0.030	46.455	-0.089	-0.089	0.000	0.000	0.000	0.000
190	A	227	PRO	0	0.027	-0.004	44.668	0.117	0.117	0.000	0.000	0.000	0.000
191	A	228	GLU	-1	-0.931	-0.955	44.212	6.464	6.464	0.000	0.000	0.000	0.000
192	A	229	PHE	0	-0.085	-0.022	41.368	0.007	0.007	0.000	0.000	0.000	0.000
193	A	230	SER	0	-0.014	-0.016	39.856	0.191	0.191	0.000	0.000	0.000	0.000
194	A	231	ALA	0	0.025	0.016	40.202	-0.219	-0.219	0.000	0.000	0.000	0.000
195	A	232	VAL	0	0.010	0.011	35.500	0.187	0.187	0.000	0.000	0.000	0.000
196	A	233	SER	0	-0.018	-0.015	36.138	-0.161	-0.161	0.000	0.000	0.000	0.000
197	A	234	VAL	0	-0.020	-0.017	31.857	0.207	0.207	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.808	-0.891	29.103	10.078	10.078	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.700	0.786	28.541	-10.259	-10.259	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.059	-0.025	24.027	-0.098	-0.098	0.000	0.000	0.000	0.000
201	A	238	GLU	-1	-0.835	-0.916	25.704	10.920	10.920	0.000	0.000	0.000	0.000
202	A	239	ASP	-1	-0.930	-0.982	24.254	11.808	11.808	0.000	0.000	0.000	0.000
203	A	240	ALA	0	-0.059	-0.008	21.201	0.452	0.452	0.000	0.000	0.000	0.000
204	A	241	PHE	0	-0.086	-0.069	16.884	1.304	1.304	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.824	-0.912	18.625	13.958	13.958	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.905	-0.958	18.417	13.793	13.793	0.000	0.000	0.000	0.000
207	A	244	ASP	-1	-0.940	-0.963	18.865	15.208	15.208	0.000	0.000	0.000	0.000
208	A	245	PHE	0	-0.125	-0.071	13.890	1.265	1.265	0.000	0.000	0.000	0.000
209	A	246	VAL	0	-0.005	0.008	13.653	2.210	2.210	0.000	0.000	0.000	0.000
210	A	247	ASP	-1	-0.813	-0.896	13.836	20.629	20.629	0.000	0.000	0.000	0.000
211	A	248	TYR	0	-0.018	-0.021	6.200	1.934	1.934	0.000	0.000	0.000	0.000
212	A	249	ILE	0	-0.028	-0.019	9.258	3.705	3.705	0.000	0.000	0.000	0.000
213	A	250	PHE	0	0.035	-0.002	9.644	2.477	2.477	0.000	0.000	0.000	0.000
214	A	251	SER	0	-0.021	-0.026	8.103	-1.487	-1.487	0.000	0.000	0.000	0.000
215	A	252	ASP	-1	-0.902	-0.962	6.200	45.083	45.083	0.000	0.000	0.000	0.000
216	A	253	GLY	0	0.008	0.016	6.482	1.616	1.616	0.000	0.000	0.000	0.000
217	A	254	SER	0	-0.043	-0.026	7.290	-5.234	-5.234	0.000	0.000	0.000	0.000
218	A	255	ALA	0	0.025	-0.001	8.426	2.926	2.926	0.000	0.000	0.000	0.000
219	A	256	ARG	1	0.837	0.929	9.467	-25.468	-25.468	0.000	0.000	0.000	0.000
220	A	257	ILE	0	0.040	0.026	13.808	0.858	0.858	0.000	0.000	0.000	0.000
221	A	258	TYR	0	-0.025	-0.024	13.138	0.011	0.011	0.000	0.000	0.000	0.000
222	A	259	GLY	0	-0.006	-0.019	17.904	0.408	0.408	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.859	-0.915	20.040	10.751	10.751	0.000	0.000	0.000	0.000
224	A	261	VAL	0	0.005	0.013	23.598	0.088	0.088	0.000	0.000	0.000	0.000
225	A	262	THR	0	-0.016	0.001	26.691	-0.299	-0.299	0.000	0.000	0.000	0.000
226	A	263	ASN	0	0.012	-0.013	29.673	-0.073	-0.073	0.000	0.000	0.000	0.000
227	A	264	GLU	-1	-0.876	-0.938	33.189	8.304	8.304	0.000	0.000	0.000	0.000
228	A	265	MET	0	-0.024	0.006	35.793	-0.345	-0.345	0.000	0.000	0.000	0.000
229	A	266	PRO	0	-0.063	-0.018	38.463	0.084	0.084	0.000	0.000	0.000	0.000
230	A	267	PHE	0	0.002	-0.018	37.679	-0.175	-0.175	0.000	0.000	0.000	0.000
231	A	268	ASP	-1	-0.798	-0.882	35.456	8.655	8.655	0.000	0.000	0.000	0.000
232	A	269	MET	0	-0.008	-0.015	32.090	-0.056	-0.056	0.000	0.000	0.000	0.000
233	A	270	SER	0	-0.031	-0.024	31.075	0.392	0.392	0.000	0.000	0.000	0.000
234	A	271	ILE	0	-0.004	-0.010	26.835	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	272	GLU	-1	-0.833	-0.892	27.284	10.630	10.630	0.000	0.000	0.000	0.000
236	A	273	MET	0	-0.048	-0.014	21.281	0.166	0.166	0.000	0.000	0.000	0.000
237	A	274	VAL	0	0.006	-0.006	25.303	0.153	0.153	0.000	0.000	0.000	0.000
238	A	275	ILE	0	0.008	0.009	20.420	0.067	0.067	0.000	0.000	0.000	0.000
239	A	276	MET	0	-0.021	0.014	23.593	-0.221	-0.221	0.000	0.000	0.000	0.000
240	A	277	ASP	-1	-0.688	-0.848	24.299	11.808	11.808	0.000	0.000	0.000	0.000
241	A	278	GLU	-1	-0.873	-0.916	25.128	11.928	11.928	0.000	0.000	0.000	0.000
242	A	279	ASN	0	-0.149	-0.091	27.390	-0.773	-0.773	0.000	0.000	0.000	0.000
243	A	280	ASN	0	-0.039	-0.010	29.047	-0.444	-0.444	0.000	0.000	0.000	0.000
244	A	281	VAL	0	-0.024	-0.007	28.860	-0.373	-0.373	0.000	0.000	0.000	0.000
245	A	282	PRO	0	0.022	-0.011	27.191	0.384	0.384	0.000	0.000	0.000	0.000
246	A	283	VAL	0	-0.001	0.002	20.758	-0.065	-0.065	0.000	0.000	0.000	0.000
247	A	284	ASP	-1	-0.936	-0.966	23.948	12.419	12.419	0.000	0.000	0.000	0.000
248	A	285	ILE	0	-0.019	-0.021	18.154	0.773	0.773	0.000	0.000	0.000	0.000
249	A	286	GLN	0	-0.045	-0.023	22.464	-0.276	-0.276	0.000	0.000	0.000	0.000
250	A	287	PHE	0	0.003	0.003	18.695	0.602	0.602	0.000	0.000	0.000	0.000
251	A	288	PRO	0	-0.058	-0.033	22.202	-0.567	-0.567	0.000	0.000	0.000	0.000
252	A	289	ALA	0	0.052	0.038	24.675	0.257	0.257	0.000	0.000	0.000	0.000
253	A	290	GLN	0	-0.047	-0.026	23.060	0.506	0.506	0.000	0.000	0.000	0.000
254	A	291	GLU	-1	-0.832	-0.893	26.603	9.245	9.245	0.000	0.000	0.000	0.000
255	A	292	VAL	0	0.009	0.012	27.855	0.213	0.213	0.000	0.000	0.000	0.000
256	A	293	MLY	1	0.817	0.915	30.359	-9.199	-9.199	0.000	0.000	0.000	0.000
257	A	294	GLY	0	-0.042	-0.018	32.775	0.112	0.112	0.000	0.000	0.000	0.000
258	A	295	GLN	0	0.004	-0.017	33.736	0.045	0.045	0.000	0.000	0.000	0.000
259	A	296	SER	0	-0.014	-0.023	28.772	-0.060	-0.060	0.000	0.000	0.000	0.000
260	A	297	GLY	0	-0.015	-0.002	26.857	-0.193	-0.193	0.000	0.000	0.000	0.000
261	A	298	GLU	-1	-0.933	-0.965	19.621	14.553	14.553	0.000	0.000	0.000	0.000
262	A	299	VAL	0	-0.014	0.014	22.299	-0.281	-0.281	0.000	0.000	0.000	0.000
263	A	300	ILE	0	-0.048	-0.050	17.040	0.754	0.754	0.000	0.000	0.000	0.000
264	A	301	PHE	0	0.030	0.020	18.353	-0.483	-0.483	0.000	0.000	0.000	0.000
265	A	302	GLU	-1	-0.894	-0.971	14.191	20.640	20.640	0.000	0.000	0.000	0.000
266	A	303	ILE	0	0.024	0.015	13.665	-0.793	-0.793	0.000	0.000	0.000	0.000
267	A	304	THR	0	-0.013	-0.035	13.182	2.074	2.074	0.000	0.000	0.000	0.000
268	A	305	MLY	1	0.923	0.962	10.508	-24.206	-24.206	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.940	-0.987	13.078	20.634	20.634	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.768	-0.855	16.473	15.556	15.556	0.000	0.000	0.000	0.000
271	A	308	MET	0	-0.084	-0.007	8.980	-1.088	-1.088	0.000	0.000	0.000	0.000
272	A	309	PRO	0	-0.020	-0.026	13.839	-0.030	-0.030	0.000	0.000	0.000	0.000
273	A	310	MLY	1	0.828	0.921	15.378	-15.543	-15.543	0.000	0.000	0.000	0.000
274	A	311	MET	0	0.010	0.012	15.105	-0.981	-0.981	0.000	0.000	0.000	0.000
275	A	312	MLY	1	0.743	0.883	13.368	-20.469	-20.469	0.000	0.000	0.000	0.000
276	A	313	ASP	-1	-0.901	-0.936	17.213	13.959	13.959	0.000	0.000	0.000	0.000
277	A	314	ALA	0	-0.060	-0.023	18.866	-0.744	-0.744	0.000	0.000	0.000	0.000
278	A	315	ARG	1	0.784	0.875	20.240	-13.698	-13.698	0.000	0.000	0.000	0.000
279	A	316	HIS	0	0.044	0.036	22.782	0.346	0.346	0.000	0.000	0.000	0.000
280	A	317	ILE	0	-0.041	-0.029	20.549	0.486	0.486	0.000	0.000	0.000	0.000
281	A	318	ASP	-1	-0.742	-0.830	24.878	10.153	10.153	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.044	-0.038	24.748	0.473	0.473	0.000	0.000	0.000	0.000
283	A	320	ASN	0	-0.006	-0.017	28.538	-0.432	-0.432	0.000	0.000	0.000	0.000
284	A	321	LEU	0	-0.006	-0.006	30.346	0.155	0.155	0.000	0.000	0.000	0.000
285	A	322	HIS	0	-0.033	-0.031	31.920	-0.611	-0.611	0.000	0.000	0.000	0.000
286	A	323	LEU	0	-0.017	0.004	34.952	0.082	0.082	0.000	0.000	0.000	0.000
287	A	324	THR	0	-0.007	-0.018	37.365	-0.106	-0.106	0.000	0.000	0.000	0.000
288	A	325	GLY	0	0.016	0.008	39.346	0.058	0.058	0.000	0.000	0.000	0.000
289	A	326	ARG	1	0.766	0.876	36.524	-8.004	-8.004	0.000	0.000	0.000	0.000
290	A	327	ASP	-1	-0.893	-0.964	42.827	6.428	6.428	0.000	0.000	0.000	0.000
291	A	328	GLN	0	-0.100	-0.048	40.842	-0.203	-0.203	0.000	0.000	0.000	0.000
292	A	329	GLY	0	-0.006	0.002	45.746	-0.083	-0.083	0.000	0.000	0.000	0.000
293	A	330	GLU	-1	-0.869	-0.924	41.175	7.476	7.476	0.000	0.000	0.000	0.000
294	A	331	ALA	0	-0.011	-0.021	45.336	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	332	LEU	0	0.021	0.025	41.445	0.093	0.093	0.000	0.000	0.000	0.000
296	A	333	MLY	1	0.854	0.910	43.481	-6.697	-6.697	0.000	0.000	0.000	0.000
297	A	334	MLY	1	0.866	0.927	42.900	-6.369	-6.369	0.000	0.000	0.000	0.000
298	A	335	GLY	0	-0.057	-0.030	40.455	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	336	GLN	0	-0.010	0.004	38.905	0.067	0.067	0.000	0.000	0.000	0.000
300	A	337	MLY	1	0.898	0.949	33.877	-8.499	-8.499	0.000	0.000	0.000	0.000
301	A	338	THR	0	-0.011	-0.007	30.710	-0.127	-0.127	0.000	0.000	0.000	0.000
302	A	339	THR	0	-0.033	-0.012	27.450	-0.091	-0.091	0.000	0.000	0.000	0.000
303	A	340	PHE	0	0.041	0.011	25.361	0.160	0.160	0.000	0.000	0.000	0.000
304	A	341	ASN	0	0.005	0.000	22.571	0.090	0.090	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.029	-0.020	19.918	0.570	0.570	0.000	0.000	0.000	0.000
306	A	343	MLY	1	0.785	0.922	14.332	-16.108	-16.108	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.063	0.038	12.237	0.113	0.113	0.000	0.000	0.000	0.000
308	A	345	MLY	1	0.848	0.925	6.851	-27.542	-27.542	0.000	0.000	0.000	0.000
309	A	346	MLY	1	0.875	0.969	4.553	-48.150	-47.968	-0.001	-0.018	-0.163	0.000
310	A	347	GLU	-1	-0.759	-0.851	4.478	36.399	36.405	-0.001	-0.028	0.023	0.000
311	A	348	GLY	0	0.048	0.011	2.397	0.106	0.847	4.730	-2.931	-2.541	0.016
312	A	349	GLY	0	-0.019	-0.024	3.157	-14.632	-17.519	0.079	3.644	-0.836	0.006
313	A	350	ILE	0	-0.147	-0.064	1.672	-31.011	-36.080	16.204	-6.927	-4.209	0.075

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLU)