FMO DATABASE

FMODB ID: N149Q

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	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	313
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4264581.262214
FMO2-HF: Nuclear repulsion	4141270.326429
FMO2-HF: Total energy	-123310.935784
FMO2-MP2: Total energy	-123670.598282

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.
172.894	178.278	1.969	-3.05	-4.302	0.037

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 : -0.978 / q_NPA : -1.007

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	-0.015	0.004	3.833	-5.508	-3.820	-0.021	-0.671	-0.996	0.002
4	A	41	VAL	0	-0.036	-0.035	6.536	-1.139	-1.139	0.000	0.000	0.000	0.000
5	A	42	ALA	0	0.005	0.008	9.848	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	43	PRO	0	-0.041	-0.020	13.054	-0.365	-0.365	0.000	0.000	0.000	0.000
7	A	44	LEU	0	0.047	0.021	16.616	0.305	0.305	0.000	0.000	0.000	0.000
8	A	45	GLY	0	0.021	0.028	19.380	-0.471	-0.471	0.000	0.000	0.000	0.000
9	A	46	MET	0	-0.103	-0.048	22.471	0.241	0.241	0.000	0.000	0.000	0.000
10	A	47	GLY	0	0.143	0.083	24.975	-0.312	-0.312	0.000	0.000	0.000	0.000
11	A	48	TYR	0	-0.082	-0.066	27.261	0.014	0.014	0.000	0.000	0.000	0.000
12	A	49	VAL	0	0.013	0.043	30.167	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	50	THR	0	-0.031	-0.057	33.601	0.039	0.039	0.000	0.000	0.000	0.000
14	A	51	SER	0	-0.017	-0.042	37.052	0.062	0.062	0.000	0.000	0.000	0.000
15	A	52	ASP	-1	-0.874	-0.943	39.840	7.437	7.437	0.000	0.000	0.000	0.000
16	A	53	ASP	-1	-0.844	-0.885	36.132	8.418	8.418	0.000	0.000	0.000	0.000
17	A	54	VAL	0	-0.048	-0.017	35.443	0.047	0.047	0.000	0.000	0.000	0.000
18	A	55	VAL	0	-0.005	0.003	38.057	-0.090	-0.090	0.000	0.000	0.000	0.000
19	A	56	ASN	0	0.011	0.010	41.113	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.006	-0.026	43.829	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	58	GLU	-1	-0.917	-0.959	45.006	6.527	6.527	0.000	0.000	0.000	0.000
22	A	59	MLY	1	0.749	0.905	41.510	-7.526	-7.526	0.000	0.000	0.000	0.000
23	A	60	VAL	0	-0.032	-0.015	48.366	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	61	PRO	0	-0.020	-0.022	50.951	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	62	SER	0	-0.040	-0.016	54.097	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	63	ILE	0	-0.023	-0.001	48.985	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	64	ARG	1	0.795	0.875	52.477	-5.453	-5.453	0.000	0.000	0.000	0.000
28	A	65	GLU	-1	-0.788	-0.870	48.590	6.525	6.525	0.000	0.000	0.000	0.000
29	A	66	VAL	0	-0.037	-0.029	51.817	-0.124	-0.124	0.000	0.000	0.000	0.000
30	A	67	ASP	-1	-0.929	-0.968	52.624	5.716	5.716	0.000	0.000	0.000	0.000
31	A	68	GLY	0	-0.055	-0.034	48.813	0.087	0.087	0.000	0.000	0.000	0.000
32	A	69	ALA	0	-0.020	-0.007	47.426	0.173	0.173	0.000	0.000	0.000	0.000
33	A	70	TYR	0	0.044	0.033	43.813	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	71	VAL	0	-0.017	-0.020	49.180	0.007	0.007	0.000	0.000	0.000	0.000
35	A	72	MET	0	0.014	0.038	51.150	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	73	ILE	0	-0.055	-0.033	54.024	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	74	TYR	0	-0.006	-0.030	55.705	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	75	ASP	-1	-0.843	-0.909	60.596	5.097	5.097	0.000	0.000	0.000	0.000
39	A	76	GLY	0	0.034	0.025	64.065	0.001	0.001	0.000	0.000	0.000	0.000
40	A	77	GLU	-1	-0.954	-0.987	67.589	4.315	4.315	0.000	0.000	0.000	0.000
41	A	78	MET	0	-0.006	0.014	70.265	0.022	0.022	0.000	0.000	0.000	0.000
42	A	79	MLY	1	0.917	0.966	72.540	-4.116	-4.116	0.000	0.000	0.000	0.000
43	A	80	ILE	0	0.024	0.007	75.801	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	81	MLY	1	0.800	0.895	75.071	-4.260	-4.260	0.000	0.000	0.000	0.000
45	A	82	GLY	0	0.002	-0.003	80.687	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	83	MLY	1	0.811	0.908	84.256	-3.694	-3.694	0.000	0.000	0.000	0.000
47	A	84	SER	0	0.009	0.000	85.611	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	85	LEU	0	-0.022	-0.007	87.711	0.006	0.006	0.000	0.000	0.000	0.000
49	A	86	ARG	1	0.938	0.958	84.514	-3.728	-3.728	0.000	0.000	0.000	0.000
50	A	87	ALA	0	0.054	0.044	85.599	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	88	ALA	0	-0.027	-0.014	86.939	0.021	0.021	0.000	0.000	0.000	0.000
52	A	89	SER	0	-0.015	-0.010	81.585	0.008	0.008	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.842	-0.929	81.348	3.900	3.900	0.000	0.000	0.000	0.000
54	A	91	MLY	1	0.912	0.987	76.414	-4.166	-4.166	0.000	0.000	0.000	0.000
55	A	92	VAL	0	-0.046	-0.020	80.587	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	93	GLU	-1	-0.726	-0.802	73.900	4.349	4.349	0.000	0.000	0.000	0.000
57	A	94	ILE	0	-0.054	-0.038	77.349	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	95	ALA	0	-0.012	-0.013	74.777	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	96	SER	0	-0.011	-0.036	71.899	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	97	GLU	-1	-0.864	-0.900	67.248	4.649	4.649	0.000	0.000	0.000	0.000
61	A	98	ASP	-1	-0.855	-0.896	66.031	4.811	4.811	0.000	0.000	0.000	0.000
62	A	99	ILE	0	0.016	0.011	61.412	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	100	THR	0	-0.017	-0.024	59.481	0.040	0.040	0.000	0.000	0.000	0.000
64	A	101	THR	0	-0.014	-0.029	56.515	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.011	0.008	55.365	0.087	0.087	0.000	0.000	0.000	0.000
66	A	103	ASP	-1	-0.786	-0.869	52.917	5.909	5.909	0.000	0.000	0.000	0.000
67	A	104	ILE	0	0.008	0.006	50.532	0.125	0.125	0.000	0.000	0.000	0.000
68	A	105	ASP	-1	-0.821	-0.911	49.205	6.326	6.326	0.000	0.000	0.000	0.000
69	A	106	GLY	0	-0.022	0.001	47.313	0.133	0.133	0.000	0.000	0.000	0.000
70	A	107	LEU	0	-0.016	-0.021	45.697	0.118	0.118	0.000	0.000	0.000	0.000
71	A	108	PHE	0	0.013	-0.003	40.390	0.156	0.156	0.000	0.000	0.000	0.000
72	A	109	ASP	-1	-0.859	-0.917	40.388	7.453	7.453	0.000	0.000	0.000	0.000
73	A	110	GLY	0	-0.013	-0.006	41.664	0.122	0.122	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.956	-0.978	43.430	6.842	6.842	0.000	0.000	0.000	0.000
75	A	112	PHE	0	-0.031	-0.021	43.072	0.153	0.153	0.000	0.000	0.000	0.000
76	A	113	VAL	0	-0.028	-0.004	44.791	-0.197	-0.197	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.024	0.009	46.177	0.094	0.094	0.000	0.000	0.000	0.000
78	A	115	ALA	0	0.030	0.014	47.614	-0.167	-0.167	0.000	0.000	0.000	0.000
79	A	116	LEU	0	-0.023	-0.001	48.017	0.104	0.104	0.000	0.000	0.000	0.000
80	A	117	THR	0	-0.022	-0.023	49.021	-0.109	-0.109	0.000	0.000	0.000	0.000
81	A	118	ASN	0	-0.029	-0.043	51.558	-0.176	-0.176	0.000	0.000	0.000	0.000
82	A	119	PRO	0	0.056	0.070	53.735	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	120	HIS	1	0.748	0.849	56.210	-5.500	-5.500	0.000	0.000	0.000	0.000
84	A	121	ILE	0	0.027	0.017	59.886	0.016	0.016	0.000	0.000	0.000	0.000
85	A	122	THR	0	-0.089	-0.027	63.043	-0.075	-0.075	0.000	0.000	0.000	0.000
86	A	123	LEU	0	0.030	0.006	65.754	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	124	MLY	1	0.930	0.972	67.908	-4.654	-4.654	0.000	0.000	0.000	0.000
88	A	125	SER	0	-0.026	-0.020	71.718	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	126	ASN	0	-0.050	-0.033	75.402	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	127	VAL	0	0.011	0.001	78.392	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	128	MLY	1	0.891	0.961	81.054	-3.885	-3.885	0.000	0.000	0.000	0.000
92	A	129	ASN	0	-0.049	-0.045	84.675	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.025	0.005	84.192	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	131	SER	0	0.019	-0.007	82.306	0.046	0.046	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.048	-0.012	80.312	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	133	ASP	-1	-0.783	-0.854	78.709	4.043	4.043	0.000	0.000	0.000	0.000
97	A	134	CYS	0	-0.095	-0.071	75.628	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	135	SER	0	0.011	-0.036	72.662	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	136	LEU	0	-0.032	-0.011	67.157	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	137	SER	0	-0.035	-0.008	68.165	0.078	0.078	0.000	0.000	0.000	0.000
101	A	138	ILE	0	0.036	0.002	62.413	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	139	GLU	-1	-0.849	-0.937	63.147	4.952	4.952	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.019	0.025	58.054	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.817	-0.948	58.873	5.073	5.073	0.000	0.000	0.000	0.000
105	A	142	ASN	0	0.055	0.030	52.907	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	143	THR	0	-0.014	-0.005	54.109	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	144	SER	0	-0.056	-0.011	53.502	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	145	MLY	1	0.923	0.961	51.213	-6.074	-6.074	0.000	0.000	0.000	0.000
109	A	146	MLY	1	0.865	0.944	57.136	-4.980	-4.980	0.000	0.000	0.000	0.000
110	A	147	GLU	-1	-0.906	-0.940	56.290	5.606	5.606	0.000	0.000	0.000	0.000
111	A	148	ALA	0	0.044	0.015	60.467	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.022	-0.018	62.206	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	150	SER	0	0.033	0.012	64.430	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	151	SER	0	-0.020	0.004	66.657	0.066	0.066	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.823	-0.882	68.817	4.328	4.328	0.000	0.000	0.000	0.000
116	A	153	PHE	0	-0.019	-0.020	70.519	0.039	0.039	0.000	0.000	0.000	0.000
117	A	154	THR	0	-0.012	-0.021	73.920	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	155	LEU	0	-0.027	0.006	74.146	0.032	0.032	0.000	0.000	0.000	0.000
119	A	156	SER	0	-0.005	-0.020	77.654	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	157	THR	0	-0.001	-0.004	79.150	0.038	0.038	0.000	0.000	0.000	0.000
121	A	158	VAL	0	-0.024	-0.006	79.203	0.027	0.027	0.000	0.000	0.000	0.000
122	A	159	SER	0	-0.017	-0.003	75.358	0.029	0.029	0.000	0.000	0.000	0.000
123	A	160	PRO	0	0.016	0.032	75.443	0.016	0.016	0.000	0.000	0.000	0.000
124	A	161	ASN	0	-0.011	0.000	70.665	0.024	0.024	0.000	0.000	0.000	0.000
125	A	162	ILE	0	-0.005	0.001	68.709	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	163	TRP	0	0.031	0.015	59.865	0.004	0.004	0.000	0.000	0.000	0.000
127	A	164	ILE	0	-0.012	-0.014	63.742	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	165	GLY	0	0.067	0.023	60.594	0.069	0.069	0.000	0.000	0.000	0.000
129	A	166	PRO	0	0.037	0.044	56.315	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	167	LEU	0	-0.014	-0.019	54.362	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	168	ASP	-1	-0.912	-0.960	59.074	4.877	4.877	0.000	0.000	0.000	0.000
132	A	169	PRO	0	0.001	0.007	61.074	0.048	0.048	0.000	0.000	0.000	0.000
133	A	170	MLY	1	0.901	0.955	60.730	-5.104	-5.104	0.000	0.000	0.000	0.000
134	A	171	THR	0	0.010	-0.002	64.102	0.009	0.009	0.000	0.000	0.000	0.000
135	A	172	ASP	-1	-0.877	-0.944	66.790	4.468	4.468	0.000	0.000	0.000	0.000
136	A	173	ALA	0	-0.084	-0.035	68.592	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	174	PHE	0	0.020	-0.010	65.884	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	175	MLY	1	0.931	0.986	69.523	-4.492	-4.492	0.000	0.000	0.000	0.000
139	A	176	PHE	0	0.028	0.017	62.194	0.013	0.013	0.000	0.000	0.000	0.000
140	A	177	VAL	0	-0.052	-0.034	66.612	-0.072	-0.072	0.000	0.000	0.000	0.000
141	A	178	MLY	1	0.835	0.913	59.306	-5.178	-5.178	0.000	0.000	0.000	0.000
142	A	179	ASN	0	-0.034	-0.047	62.293	0.019	0.019	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.785	-0.896	58.544	5.358	5.358	0.000	0.000	0.000	0.000
144	A	181	MLY	1	0.835	0.948	57.941	-5.252	-5.252	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.022	-0.009	58.525	0.037	0.037	0.000	0.000	0.000	0.000
146	A	183	PRO	0	0.025	-0.002	53.746	0.023	0.023	0.000	0.000	0.000	0.000
147	A	184	GLY	0	0.060	0.040	54.066	0.088	0.088	0.000	0.000	0.000	0.000
148	A	185	ILE	0	-0.057	-0.033	54.950	0.025	0.025	0.000	0.000	0.000	0.000
149	A	186	VAL	0	0.000	-0.007	53.020	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	187	GLN	0	-0.035	-0.016	50.036	0.050	0.050	0.000	0.000	0.000	0.000
151	A	188	ILE	0	-0.064	-0.031	50.426	0.113	0.113	0.000	0.000	0.000	0.000
152	A	189	VAL	0	0.036	0.039	48.702	0.019	0.019	0.000	0.000	0.000	0.000
153	A	190	PRO	0	-0.066	-0.020	52.161	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	191	GLN	0	0.011	-0.022	53.158	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	192	MLY	1	0.765	0.897	56.756	-5.046	-5.046	0.000	0.000	0.000	0.000
156	A	193	ILE	0	0.014	0.007	58.151	0.023	0.023	0.000	0.000	0.000	0.000
157	A	194	HIS	0	-0.058	-0.033	61.937	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.015	-0.004	64.507	0.008	0.008	0.000	0.000	0.000	0.000
159	A	196	SER	0	-0.017	-0.043	67.778	-0.072	-0.072	0.000	0.000	0.000	0.000
160	A	197	LEU	0	-0.002	0.009	71.143	0.012	0.012	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.016	-0.017	73.604	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	199	ALA	0	0.038	0.017	76.414	0.022	0.022	0.000	0.000	0.000	0.000
163	A	200	ASP	-1	-0.774	-0.891	79.362	3.802	3.802	0.000	0.000	0.000	0.000
164	A	201	SER	0	-0.023	-0.052	82.107	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	202	MLY	1	0.797	0.927	84.200	-3.841	-3.841	0.000	0.000	0.000	0.000
166	A	203	GLN	0	-0.014	-0.028	83.112	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	204	TRP	0	0.083	0.042	82.412	-0.026	-0.026	0.000	0.000	0.000	0.000
168	A	205	THR	0	-0.080	-0.043	85.364	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	206	ASN	0	-0.036	-0.025	88.808	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.001	0.035	86.534	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	208	PRO	0	0.041	0.010	87.916	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	209	ALA	0	-0.015	-0.024	87.812	0.042	0.042	0.000	0.000	0.000	0.000
173	A	210	ASP	-1	-0.937	-0.966	86.396	3.694	3.694	0.000	0.000	0.000	0.000
174	A	211	ALA	0	-0.010	0.003	84.791	0.036	0.036	0.000	0.000	0.000	0.000
175	A	212	LEU	0	0.018	0.006	77.767	0.034	0.034	0.000	0.000	0.000	0.000
176	A	213	SER	0	-0.037	-0.021	79.572	-0.025	-0.025	0.000	0.000	0.000	0.000
177	A	214	GLU	-1	-0.810	-0.900	76.004	4.123	4.123	0.000	0.000	0.000	0.000
178	A	215	LEU	0	-0.002	0.004	72.986	0.024	0.024	0.000	0.000	0.000	0.000
179	A	216	ARG	1	0.872	0.941	69.759	-4.302	-4.302	0.000	0.000	0.000	0.000
180	A	217	TYR	0	-0.043	-0.053	64.287	0.006	0.006	0.000	0.000	0.000	0.000
181	A	218	ALA	0	0.008	0.003	62.761	0.017	0.017	0.000	0.000	0.000	0.000
182	A	219	VAL	0	-0.010	0.005	58.788	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	220	GLU	-1	-0.822	-0.911	56.463	5.509	5.509	0.000	0.000	0.000	0.000
184	A	221	LEU	0	0.013	-0.011	53.490	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	222	PRO	0	-0.006	-0.005	52.047	0.088	0.088	0.000	0.000	0.000	0.000
186	A	223	LEU	0	0.062	0.044	46.502	0.019	0.019	0.000	0.000	0.000	0.000
187	A	224	THR	0	-0.038	-0.025	46.827	0.126	0.126	0.000	0.000	0.000	0.000
188	A	225	PRO	0	0.031	0.014	43.173	-0.174	-0.174	0.000	0.000	0.000	0.000
189	A	226	ALA	0	-0.028	-0.005	46.090	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	227	PRO	0	0.051	0.006	44.280	0.114	0.114	0.000	0.000	0.000	0.000
191	A	228	GLU	-1	-0.941	-0.963	43.966	6.488	6.488	0.000	0.000	0.000	0.000
192	A	229	PHE	0	-0.100	-0.031	41.242	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	230	SER	0	0.009	-0.002	40.365	0.166	0.166	0.000	0.000	0.000	0.000
194	A	231	ALA	0	0.031	0.019	40.128	-0.199	-0.199	0.000	0.000	0.000	0.000
195	A	232	VAL	0	0.013	0.013	35.253	0.184	0.184	0.000	0.000	0.000	0.000
196	A	233	SER	0	-0.026	-0.018	36.056	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	234	VAL	0	-0.016	-0.006	31.938	0.228	0.228	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.858	-0.933	29.426	9.885	9.885	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.713	0.811	28.624	-10.151	-10.151	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.041	-0.021	23.948	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	238	GLU	-1	-0.889	-0.945	26.091	10.733	10.733	0.000	0.000	0.000	0.000
202	A	239	ASP	-1	-0.923	-0.980	24.410	11.744	11.744	0.000	0.000	0.000	0.000
203	A	240	ALA	0	-0.045	-0.005	21.140	0.370	0.370	0.000	0.000	0.000	0.000
204	A	241	PHE	0	-0.094	-0.074	16.974	1.237	1.237	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.825	-0.915	18.705	13.748	13.748	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.897	-0.957	18.960	13.434	13.434	0.000	0.000	0.000	0.000
207	A	244	ASP	-1	-0.950	-0.968	19.448	14.741	14.741	0.000	0.000	0.000	0.000
208	A	245	PHE	0	-0.124	-0.068	14.400	1.214	1.214	0.000	0.000	0.000	0.000
209	A	246	VAL	0	-0.009	0.009	14.125	2.118	2.118	0.000	0.000	0.000	0.000
210	A	247	ASP	-1	-0.817	-0.901	14.300	19.267	19.267	0.000	0.000	0.000	0.000
211	A	248	TYR	0	-0.037	-0.026	6.752	2.009	2.009	0.000	0.000	0.000	0.000
212	A	249	ILE	0	-0.024	-0.020	9.457	3.331	3.331	0.000	0.000	0.000	0.000
213	A	250	PHE	0	0.020	-0.011	9.848	2.692	2.692	0.000	0.000	0.000	0.000
214	A	251	SER	0	-0.033	-0.013	8.608	-0.718	-0.718	0.000	0.000	0.000	0.000
215	A	252	ASP	-1	-0.883	-0.962	7.276	39.117	39.117	0.000	0.000	0.000	0.000
216	A	253	GLY	0	0.020	0.021	7.094	2.266	2.266	0.000	0.000	0.000	0.000
217	A	254	SER	0	-0.037	-0.029	7.784	-4.563	-4.563	0.000	0.000	0.000	0.000
218	A	255	ALA	0	0.018	-0.006	8.517	2.999	2.999	0.000	0.000	0.000	0.000
219	A	256	ARG	1	0.857	0.945	9.281	-25.251	-25.251	0.000	0.000	0.000	0.000
220	A	257	ILE	0	0.041	0.028	13.727	0.918	0.918	0.000	0.000	0.000	0.000
221	A	258	TYR	0	-0.028	-0.024	12.973	0.088	0.088	0.000	0.000	0.000	0.000
222	A	259	GLY	0	-0.033	-0.029	17.791	0.344	0.344	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.834	-0.894	19.714	10.961	10.961	0.000	0.000	0.000	0.000
224	A	261	VAL	0	-0.015	-0.004	23.184	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	262	THR	0	-0.011	-0.004	26.475	-0.279	-0.279	0.000	0.000	0.000	0.000
226	A	263	ASN	0	0.038	0.007	29.618	-0.077	-0.077	0.000	0.000	0.000	0.000
227	A	264	GLU	-1	-0.902	-0.950	32.992	8.307	8.307	0.000	0.000	0.000	0.000
228	A	265	MET	0	-0.040	0.003	35.460	-0.331	-0.331	0.000	0.000	0.000	0.000
229	A	266	PRO	0	-0.059	-0.016	37.841	0.126	0.126	0.000	0.000	0.000	0.000
230	A	267	PHE	0	0.006	-0.016	37.410	-0.205	-0.205	0.000	0.000	0.000	0.000
231	A	268	ASP	-1	-0.831	-0.913	35.274	8.632	8.632	0.000	0.000	0.000	0.000
232	A	269	MET	0	-0.012	-0.014	31.894	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	270	SER	0	-0.041	-0.030	30.774	0.377	0.377	0.000	0.000	0.000	0.000
234	A	271	ILE	0	-0.018	-0.017	26.670	-0.148	-0.148	0.000	0.000	0.000	0.000
235	A	272	GLU	-1	-0.831	-0.896	27.142	10.445	10.445	0.000	0.000	0.000	0.000
236	A	273	MET	0	-0.047	-0.003	21.255	0.100	0.100	0.000	0.000	0.000	0.000
237	A	274	VAL	0	0.019	-0.004	25.071	0.182	0.182	0.000	0.000	0.000	0.000
238	A	275	ILE	0	-0.001	0.010	20.675	0.155	0.155	0.000	0.000	0.000	0.000
239	A	276	MET	0	-0.019	0.013	23.938	-0.180	-0.180	0.000	0.000	0.000	0.000
240	A	277	ASP	-1	-0.715	-0.862	24.882	11.573	11.573	0.000	0.000	0.000	0.000
241	A	278	GLU	-1	-0.887	-0.937	25.619	11.707	11.707	0.000	0.000	0.000	0.000
242	A	279	ASN	0	-0.138	-0.073	27.720	-0.703	-0.703	0.000	0.000	0.000	0.000
243	A	280	ASN	0	-0.025	-0.008	29.600	-0.253	-0.253	0.000	0.000	0.000	0.000
244	A	281	VAL	0	-0.018	-0.008	29.575	-0.400	-0.400	0.000	0.000	0.000	0.000
245	A	282	PRO	0	0.006	-0.012	27.604	0.370	0.370	0.000	0.000	0.000	0.000
246	A	283	VAL	0	0.029	0.010	21.219	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	284	ASP	-1	-0.966	-0.984	24.457	11.916	11.916	0.000	0.000	0.000	0.000
248	A	285	ILE	0	-0.012	-0.013	18.235	0.599	0.599	0.000	0.000	0.000	0.000
249	A	286	GLN	0	-0.051	-0.023	22.734	-0.195	-0.195	0.000	0.000	0.000	0.000
250	A	287	PHE	0	0.010	-0.002	18.566	0.648	0.648	0.000	0.000	0.000	0.000
251	A	288	PRO	0	-0.060	-0.029	22.052	-0.542	-0.542	0.000	0.000	0.000	0.000
252	A	289	ALA	0	0.058	0.040	24.441	0.291	0.291	0.000	0.000	0.000	0.000
253	A	290	GLN	0	-0.047	-0.025	22.689	0.493	0.493	0.000	0.000	0.000	0.000
254	A	291	GLU	-1	-0.857	-0.898	26.309	9.290	9.290	0.000	0.000	0.000	0.000
255	A	292	VAL	0	0.015	-0.001	27.330	0.282	0.282	0.000	0.000	0.000	0.000
256	A	293	MLY	1	0.833	0.935	29.896	-9.187	-9.187	0.000	0.000	0.000	0.000
257	A	294	GLY	0	-0.023	-0.007	32.332	0.114	0.114	0.000	0.000	0.000	0.000
258	A	295	GLN	0	-0.029	-0.034	33.296	0.064	0.064	0.000	0.000	0.000	0.000
259	A	296	SER	0	0.008	-0.008	28.113	-0.050	-0.050	0.000	0.000	0.000	0.000
260	A	297	GLY	0	-0.031	-0.003	26.815	-0.213	-0.213	0.000	0.000	0.000	0.000
261	A	298	GLU	-1	-0.954	-0.972	19.525	14.443	14.443	0.000	0.000	0.000	0.000
262	A	299	VAL	0	-0.010	0.005	21.885	-0.243	-0.243	0.000	0.000	0.000	0.000
263	A	300	ILE	0	-0.050	-0.052	16.623	0.832	0.832	0.000	0.000	0.000	0.000
264	A	301	PHE	0	0.038	0.024	18.389	-0.486	-0.486	0.000	0.000	0.000	0.000
265	A	302	GLU	-1	-0.914	-0.981	14.063	20.670	20.670	0.000	0.000	0.000	0.000
266	A	303	ILE	0	0.029	0.021	13.869	-0.738	-0.738	0.000	0.000	0.000	0.000
267	A	304	THR	0	-0.003	-0.021	13.370	1.914	1.914	0.000	0.000	0.000	0.000
268	A	305	MLY	1	0.900	0.951	11.018	-23.137	-23.137	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.950	-0.990	13.339	19.635	19.635	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.794	-0.883	16.663	15.252	15.252	0.000	0.000	0.000	0.000
271	A	308	MET	0	-0.064	0.007	9.440	-0.912	-0.912	0.000	0.000	0.000	0.000
272	A	309	PRO	0	-0.016	-0.025	14.307	-0.139	-0.139	0.000	0.000	0.000	0.000
273	A	310	MLY	1	0.857	0.933	15.760	-15.017	-15.017	0.000	0.000	0.000	0.000
274	A	311	MET	0	0.008	0.013	15.617	-0.979	-0.979	0.000	0.000	0.000	0.000
275	A	312	MLY	1	0.766	0.891	14.226	-19.182	-19.182	0.000	0.000	0.000	0.000
276	A	313	ASP	-1	-0.886	-0.930	17.902	13.553	13.553	0.000	0.000	0.000	0.000
277	A	314	ALA	0	-0.069	-0.030	19.114	-0.707	-0.707	0.000	0.000	0.000	0.000
278	A	315	ARG	1	0.804	0.886	20.766	-13.389	-13.389	0.000	0.000	0.000	0.000
279	A	316	HIS	0	0.060	0.052	23.163	0.309	0.309	0.000	0.000	0.000	0.000
280	A	317	ILE	0	-0.045	-0.031	20.693	0.434	0.434	0.000	0.000	0.000	0.000
281	A	318	ASP	-1	-0.744	-0.835	25.083	10.051	10.051	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.045	-0.022	24.740	0.382	0.382	0.000	0.000	0.000	0.000
283	A	320	ASN	0	-0.004	-0.022	28.408	-0.422	-0.422	0.000	0.000	0.000	0.000
284	A	321	LEU	0	-0.020	-0.021	30.126	0.198	0.198	0.000	0.000	0.000	0.000
285	A	322	HIS	0	-0.025	-0.027	31.986	-0.599	-0.599	0.000	0.000	0.000	0.000
286	A	323	LEU	0	-0.026	-0.006	34.976	0.088	0.088	0.000	0.000	0.000	0.000
287	A	324	THR	0	0.013	-0.010	37.415	-0.125	-0.125	0.000	0.000	0.000	0.000
288	A	325	GLY	0	-0.007	0.006	39.544	0.080	0.080	0.000	0.000	0.000	0.000
289	A	326	ARG	1	0.796	0.889	35.993	-8.066	-8.066	0.000	0.000	0.000	0.000
290	A	327	ASP	-1	-0.912	-0.974	42.080	6.438	6.438	0.000	0.000	0.000	0.000
291	A	328	GLN	0	-0.041	-0.025	40.495	-0.172	-0.172	0.000	0.000	0.000	0.000
292	A	329	GLY	0	-0.012	0.004	45.310	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	330	GLU	-1	-0.906	-0.944	41.014	7.447	7.447	0.000	0.000	0.000	0.000
294	A	331	ALA	0	-0.018	-0.016	45.212	0.014	0.014	0.000	0.000	0.000	0.000
295	A	332	LEU	0	0.047	0.027	41.371	0.103	0.103	0.000	0.000	0.000	0.000
296	A	333	MLY	1	0.890	0.930	43.069	-6.787	-6.787	0.000	0.000	0.000	0.000
297	A	334	MLY	1	0.870	0.929	42.601	-6.401	-6.401	0.000	0.000	0.000	0.000
298	A	335	GLY	0	-0.048	-0.030	40.217	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	336	GLN	0	0.018	0.025	38.507	0.091	0.091	0.000	0.000	0.000	0.000
300	A	337	MLY	1	0.933	0.961	33.547	-8.550	-8.550	0.000	0.000	0.000	0.000
301	A	338	THR	0	-0.019	-0.011	30.560	-0.096	-0.096	0.000	0.000	0.000	0.000
302	A	339	THR	0	-0.061	-0.022	26.981	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	340	PHE	0	0.034	0.008	25.091	0.148	0.148	0.000	0.000	0.000	0.000
304	A	341	ASN	0	0.019	-0.001	22.058	0.037	0.037	0.000	0.000	0.000	0.000
305	A	342	LEU	0	0.000	0.000	19.461	0.490	0.490	0.000	0.000	0.000	0.000
306	A	343	MLY	1	0.828	0.943	14.000	-16.425	-16.425	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.062	0.033	12.263	-0.056	-0.056	0.000	0.000	0.000	0.000
308	A	345	MLY	1	0.860	0.939	6.621	-27.673	-27.673	0.000	0.000	0.000	0.000
309	A	346	MLY	1	0.863	0.960	5.069	-43.756	-43.600	-0.001	-0.010	-0.144	0.000
310	A	347	GLU	-1	-0.764	-0.869	4.313	35.975	35.965	-0.001	-0.032	0.043	0.000
311	A	348	GLY	0	-0.009	0.005	2.428	-9.174	-6.096	1.967	-2.607	-2.438	0.030
312	A	349	GLY	0	0.015	0.003	3.514	-8.237	-8.567	0.004	0.609	-0.283	0.003
313	A	350	ILE	0	-0.095	-0.039	3.413	-0.887	-0.085	0.021	-0.339	-0.484	0.002

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