FMO DATABASE

FMODB ID: 7273K

Calculation Name: 4F15-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F15

Chain ID: J

ChEMBL ID:

UniProt ID: C5MQE6

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	253
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3131652.389756
FMO2-HF: Nuclear repulsion	3030937.370741
FMO2-HF: Total energy	-100715.019014
FMO2-MP2: Total energy	-101010.148776

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(J:43:LYS)

Summations of interaction energy for fragment #1(J:43:LYS)

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.
-1.811	0.207	-0.02	-0.984	-1.013	-0.002

Interaction energy analysis for fragmet #1(J:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.965

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	J	45	ARG	1	0.996	0.994	3.872	35.055	37.073	-0.020	-0.984	-1.013	-0.002
4	J	46	GLY	0	0.029	0.014	6.781	-2.592	-2.592	0.000	0.000	0.000	0.000
5	J	47	VAL	0	-0.046	-0.023	8.203	1.441	1.441	0.000	0.000	0.000	0.000
6	J	48	ALA	0	0.031	0.036	10.399	1.549	1.549	0.000	0.000	0.000	0.000
7	J	49	PRO	0	0.004	0.001	13.527	0.169	0.169	0.000	0.000	0.000	0.000
8	J	50	LEU	0	-0.006	0.001	16.898	-0.321	-0.321	0.000	0.000	0.000	0.000
9	J	51	HIS	0	0.062	0.027	12.730	0.388	0.388	0.000	0.000	0.000	0.000
10	J	52	LEU	0	0.035	0.019	17.497	0.754	0.754	0.000	0.000	0.000	0.000
11	J	53	GLY	0	-0.036	-0.019	19.025	-0.115	-0.115	0.000	0.000	0.000	0.000
12	J	54	LYS	1	0.764	0.881	19.718	12.242	12.242	0.000	0.000	0.000	0.000
13	J	55	CYS	0	-0.073	-0.019	23.239	0.018	0.018	0.000	0.000	0.000	0.000
14	J	56	ASN	0	0.055	0.037	22.850	-0.103	-0.103	0.000	0.000	0.000	0.000
15	J	57	ILE	0	0.047	0.013	21.562	0.629	0.629	0.000	0.000	0.000	0.000
16	J	58	ALA	0	-0.017	0.007	25.097	0.488	0.488	0.000	0.000	0.000	0.000
17	J	59	GLY	0	0.037	0.009	27.667	0.472	0.472	0.000	0.000	0.000	0.000
18	J	60	TRP	0	0.016	-0.016	25.820	0.408	0.408	0.000	0.000	0.000	0.000
19	J	61	ILE	0	-0.013	0.003	27.908	0.373	0.373	0.000	0.000	0.000	0.000
20	J	62	LEU	0	0.016	0.022	29.905	0.452	0.452	0.000	0.000	0.000	0.000
21	J	63	GLY	0	-0.014	-0.008	31.395	0.387	0.387	0.000	0.000	0.000	0.000
22	J	64	ASN	0	-0.014	-0.031	30.335	0.581	0.581	0.000	0.000	0.000	0.000
23	J	65	PRO	0	0.011	-0.003	31.362	-0.263	-0.263	0.000	0.000	0.000	0.000
24	J	66	GLU	-1	-0.872	-0.901	28.617	-10.622	-10.622	0.000	0.000	0.000	0.000
25	J	68	GLU	-1	-0.837	-0.910	28.389	-9.381	-9.381	0.000	0.000	0.000	0.000
26	J	69	SER	0	0.002	-0.012	24.664	-0.193	-0.193	0.000	0.000	0.000	0.000
27	J	70	LEU	0	-0.017	0.007	19.649	0.105	0.105	0.000	0.000	0.000	0.000
28	J	71	SER	0	0.004	0.012	23.778	-0.161	-0.161	0.000	0.000	0.000	0.000
29	J	72	THR	0	0.010	-0.007	25.480	-0.068	-0.068	0.000	0.000	0.000	0.000
30	J	73	ALA	0	0.007	0.012	28.617	0.307	0.307	0.000	0.000	0.000	0.000
31	J	74	SER	0	-0.060	-0.033	24.186	-0.138	-0.138	0.000	0.000	0.000	0.000
32	J	75	SER	0	-0.003	-0.018	24.704	0.405	0.405	0.000	0.000	0.000	0.000
33	J	76	TRP	0	-0.087	-0.060	19.777	-0.336	-0.336	0.000	0.000	0.000	0.000
34	J	77	SER	0	0.022	0.016	16.471	0.193	0.193	0.000	0.000	0.000	0.000
35	J	78	TYR	0	0.018	-0.004	11.293	-0.932	-0.932	0.000	0.000	0.000	0.000
36	J	79	ILE	0	0.020	0.030	18.090	0.088	0.088	0.000	0.000	0.000	0.000
37	J	80	VAL	0	-0.007	0.003	12.991	-0.794	-0.794	0.000	0.000	0.000	0.000
38	J	81	GLU	-1	-0.767	-0.888	16.193	-14.062	-14.062	0.000	0.000	0.000	0.000
39	J	82	THR	0	0.002	0.005	17.871	-0.764	-0.764	0.000	0.000	0.000	0.000
40	J	83	SER	0	0.024	0.005	19.440	0.548	0.548	0.000	0.000	0.000	0.000
41	J	84	SER	0	0.018	0.023	21.366	-0.020	-0.020	0.000	0.000	0.000	0.000
42	J	85	SER	0	-0.003	-0.011	23.896	0.311	0.311	0.000	0.000	0.000	0.000
43	J	86	ASP	-1	-0.891	-0.924	25.575	-11.833	-11.833	0.000	0.000	0.000	0.000
44	J	87	ASN	0	-0.057	-0.060	26.308	0.415	0.415	0.000	0.000	0.000	0.000
45	J	88	GLY	0	0.049	0.025	28.184	0.388	0.388	0.000	0.000	0.000	0.000
46	J	89	THR	0	-0.037	-0.002	29.048	0.011	0.011	0.000	0.000	0.000	0.000
47	J	90	CYS	0	-0.014	0.013	32.442	-0.057	-0.057	0.000	0.000	0.000	0.000
48	J	91	TYR	0	0.008	-0.031	34.645	0.188	0.188	0.000	0.000	0.000	0.000
49	J	92	PRO	0	0.008	0.027	36.328	-0.181	-0.181	0.000	0.000	0.000	0.000
50	J	93	GLY	0	0.034	-0.009	35.970	0.331	0.331	0.000	0.000	0.000	0.000
51	J	94	ASP	-1	-0.856	-0.914	34.186	-9.184	-9.184	0.000	0.000	0.000	0.000
52	J	95	PHE	0	-0.009	-0.022	30.969	0.216	0.216	0.000	0.000	0.000	0.000
53	J	96	ILE	0	-0.037	-0.014	31.799	-0.217	-0.217	0.000	0.000	0.000	0.000
54	J	97	ASP	-1	-0.862	-0.948	30.769	-9.506	-9.506	0.000	0.000	0.000	0.000
55	J	98	TYR	0	-0.014	-0.003	24.075	-0.081	-0.081	0.000	0.000	0.000	0.000
56	J	99	GLU	-1	-0.870	-0.952	22.805	-13.824	-13.824	0.000	0.000	0.000	0.000
57	J	100	GLU	-1	-0.915	-0.948	24.386	-10.708	-10.708	0.000	0.000	0.000	0.000
58	J	101	LEU	0	-0.047	-0.014	26.206	-0.151	-0.151	0.000	0.000	0.000	0.000
59	J	102	ARG	1	0.856	0.914	18.395	15.866	15.866	0.000	0.000	0.000	0.000
60	J	103	GLU	-1	-0.950	-0.956	20.644	-14.123	-14.123	0.000	0.000	0.000	0.000
61	J	104	GLN	0	0.047	0.015	22.469	-0.496	-0.496	0.000	0.000	0.000	0.000
62	J	105	LEU	0	-0.024	-0.018	24.786	-0.035	-0.035	0.000	0.000	0.000	0.000
63	J	106	SER	0	-0.026	-0.002	19.272	-0.705	-0.705	0.000	0.000	0.000	0.000
64	J	107	SER	0	-0.026	-0.019	20.721	-0.293	-0.293	0.000	0.000	0.000	0.000
65	J	108	VAL	0	-0.060	-0.007	22.535	0.308	0.308	0.000	0.000	0.000	0.000
66	J	109	SER	0	0.055	0.011	24.666	-0.403	-0.403	0.000	0.000	0.000	0.000
67	J	110	SER	0	-0.016	-0.021	26.657	0.151	0.151	0.000	0.000	0.000	0.000
68	J	111	PHE	0	0.020	0.000	27.767	-0.014	-0.014	0.000	0.000	0.000	0.000
69	J	112	GLU	-1	-0.841	-0.892	29.892	-8.593	-8.593	0.000	0.000	0.000	0.000
70	J	113	ARG	1	0.893	0.958	32.940	9.093	9.093	0.000	0.000	0.000	0.000
71	J	114	PHE	0	0.012	0.020	34.874	0.161	0.161	0.000	0.000	0.000	0.000
72	J	115	GLU	-1	-0.862	-0.954	38.681	-7.557	-7.557	0.000	0.000	0.000	0.000
73	J	116	ILE	0	-0.032	0.007	40.949	0.183	0.183	0.000	0.000	0.000	0.000
74	J	117	PHE	0	-0.036	-0.021	42.809	0.217	0.217	0.000	0.000	0.000	0.000
75	J	118	PRO	0	0.064	0.054	44.739	-0.039	-0.039	0.000	0.000	0.000	0.000
76	J	119	LYS	1	0.878	0.936	45.249	6.840	6.840	0.000	0.000	0.000	0.000
77	J	120	THR	0	0.032	0.027	47.145	0.153	0.153	0.000	0.000	0.000	0.000
78	J	121	SER	0	0.019	0.003	50.411	0.019	0.019	0.000	0.000	0.000	0.000
79	J	122	SER	0	-0.025	-0.024	48.353	0.066	0.066	0.000	0.000	0.000	0.000
80	J	123	TRP	0	0.067	0.008	46.371	0.101	0.101	0.000	0.000	0.000	0.000
81	J	124	PRO	0	0.045	0.026	52.477	0.028	0.028	0.000	0.000	0.000	0.000
82	J	125	ASN	0	-0.033	-0.018	55.975	0.030	0.030	0.000	0.000	0.000	0.000
83	J	126	HIS	0	0.014	0.005	52.494	0.020	0.020	0.000	0.000	0.000	0.000
84	J	127	ASP	-1	-0.897	-0.965	52.642	-6.097	-6.097	0.000	0.000	0.000	0.000
85	J	128	SER	0	-0.005	-0.016	49.551	-0.138	-0.138	0.000	0.000	0.000	0.000
86	J	129	ASN	0	-0.029	-0.021	47.853	-0.179	-0.179	0.000	0.000	0.000	0.000
87	J	130	LYS	1	0.960	0.993	49.082	6.163	6.163	0.000	0.000	0.000	0.000
88	J	131	GLY	0	0.012	0.028	46.012	-0.029	-0.029	0.000	0.000	0.000	0.000
89	J	132	VAL	0	-0.039	-0.009	43.344	-0.164	-0.164	0.000	0.000	0.000	0.000
90	J	133	THR	0	0.020	-0.003	40.614	0.139	0.139	0.000	0.000	0.000	0.000
91	J	134	ALA	0	0.013	-0.009	41.434	-0.133	-0.133	0.000	0.000	0.000	0.000
92	J	135	ALA	0	-0.013	0.007	38.616	-0.128	-0.128	0.000	0.000	0.000	0.000
93	J	137	PRO	0	0.027	0.016	36.323	0.205	0.205	0.000	0.000	0.000	0.000
94	J	138	HIS	0	0.058	0.022	35.116	-0.290	-0.290	0.000	0.000	0.000	0.000
95	J	139	ALA	0	0.009	0.002	36.903	0.113	0.113	0.000	0.000	0.000	0.000
96	J	140	GLY	0	0.001	-0.003	38.585	0.179	0.179	0.000	0.000	0.000	0.000
97	J	141	ALA	0	-0.028	-0.005	42.165	-0.013	-0.013	0.000	0.000	0.000	0.000
98	J	142	LYS	1	0.904	0.956	41.795	6.724	6.724	0.000	0.000	0.000	0.000
99	J	143	SER	0	0.023	0.018	39.168	0.219	0.219	0.000	0.000	0.000	0.000
100	J	144	PHE	0	0.017	-0.017	39.434	0.076	0.076	0.000	0.000	0.000	0.000
101	J	145	TYR	0	0.013	-0.002	33.285	-0.215	-0.215	0.000	0.000	0.000	0.000
102	J	146	LYS	1	0.807	0.888	34.741	9.387	9.387	0.000	0.000	0.000	0.000
103	J	147	ASN	0	-0.015	-0.029	32.711	0.424	0.424	0.000	0.000	0.000	0.000
104	J	148	LEU	0	0.019	0.038	36.987	0.145	0.145	0.000	0.000	0.000	0.000
105	J	149	ILE	0	-0.030	-0.027	39.638	0.084	0.084	0.000	0.000	0.000	0.000
106	J	150	TRP	0	-0.007	-0.001	43.248	-0.007	-0.007	0.000	0.000	0.000	0.000
107	J	151	LEU	0	-0.020	0.000	45.004	0.120	0.120	0.000	0.000	0.000	0.000
108	J	152	VAL	0	-0.004	0.001	48.595	-0.006	-0.006	0.000	0.000	0.000	0.000
109	J	153	LYS	1	0.798	0.905	51.482	5.671	5.671	0.000	0.000	0.000	0.000
110	J	154	LYS	1	0.880	0.934	55.289	5.605	5.605	0.000	0.000	0.000	0.000
111	J	155	GLY	0	-0.005	-0.003	57.414	0.075	0.075	0.000	0.000	0.000	0.000
112	J	156	ASN	0	-0.027	-0.024	59.602	0.002	0.002	0.000	0.000	0.000	0.000
113	J	157	SER	0	0.050	0.032	59.593	0.040	0.040	0.000	0.000	0.000	0.000
114	J	158	TYR	0	0.029	0.012	49.907	-0.083	-0.083	0.000	0.000	0.000	0.000
115	J	159	PRO	0	-0.014	0.003	56.949	0.003	0.003	0.000	0.000	0.000	0.000
116	J	160	LYS	1	0.910	0.934	56.013	5.627	5.627	0.000	0.000	0.000	0.000
117	J	161	LEU	0	-0.033	0.016	49.252	0.044	0.044	0.000	0.000	0.000	0.000
118	J	162	SER	0	-0.001	-0.020	52.099	-0.064	-0.064	0.000	0.000	0.000	0.000
119	J	163	LYS	1	0.862	0.947	48.532	6.437	6.437	0.000	0.000	0.000	0.000
120	J	164	SER	0	0.006	0.008	47.989	-0.072	-0.072	0.000	0.000	0.000	0.000
121	J	165	TYR	0	0.006	0.018	41.882	0.006	0.006	0.000	0.000	0.000	0.000
122	J	166	ILE	0	0.004	-0.011	45.457	-0.041	-0.041	0.000	0.000	0.000	0.000
123	J	167	ASN	0	-0.022	-0.023	38.902	0.022	0.022	0.000	0.000	0.000	0.000
124	J	168	ASP	-1	-0.903	-0.951	43.198	-7.089	-7.089	0.000	0.000	0.000	0.000
125	J	169	LYS	1	0.829	0.916	38.391	8.276	8.276	0.000	0.000	0.000	0.000
126	J	170	GLY	0	0.013	0.004	39.016	-0.036	-0.036	0.000	0.000	0.000	0.000
127	J	171	LYS	1	0.802	0.875	33.054	9.247	9.247	0.000	0.000	0.000	0.000
128	J	172	GLU	-1	-0.761	-0.857	31.162	-9.835	-9.835	0.000	0.000	0.000	0.000
129	J	173	VAL	0	-0.025	-0.018	34.768	-0.181	-0.181	0.000	0.000	0.000	0.000
130	J	174	LEU	0	-0.015	0.012	30.709	0.131	0.131	0.000	0.000	0.000	0.000
131	J	175	VAL	0	-0.033	-0.029	34.878	0.125	0.125	0.000	0.000	0.000	0.000
132	J	176	LEU	0	0.045	0.012	32.131	-0.118	-0.118	0.000	0.000	0.000	0.000
133	J	177	TRP	0	-0.051	-0.022	36.785	0.208	0.208	0.000	0.000	0.000	0.000
134	J	178	GLY	0	0.071	0.032	38.470	-0.243	-0.243	0.000	0.000	0.000	0.000
135	J	179	ILE	0	-0.068	-0.026	40.555	0.235	0.235	0.000	0.000	0.000	0.000
136	J	180	HIS	0	0.045	0.039	42.754	-0.199	-0.199	0.000	0.000	0.000	0.000
137	J	181	HIS	0	0.019	0.012	42.418	0.364	0.364	0.000	0.000	0.000	0.000
138	J	182	PRO	0	-0.054	-0.030	46.072	-0.097	-0.097	0.000	0.000	0.000	0.000
139	J	183	SER	0	0.068	0.023	48.341	-0.061	-0.061	0.000	0.000	0.000	0.000
140	J	184	THR	0	0.020	-0.017	49.401	0.122	0.122	0.000	0.000	0.000	0.000
141	J	185	SER	0	0.035	-0.016	53.207	-0.067	-0.067	0.000	0.000	0.000	0.000
142	J	186	ALA	0	0.060	0.040	55.481	0.062	0.062	0.000	0.000	0.000	0.000
143	J	187	ASP	-1	-0.787	-0.850	51.381	-6.246	-6.246	0.000	0.000	0.000	0.000
144	J	188	GLN	0	-0.011	-0.005	51.726	-0.157	-0.157	0.000	0.000	0.000	0.000
145	J	189	GLN	0	0.013	0.020	53.458	-0.015	-0.015	0.000	0.000	0.000	0.000
146	J	190	SER	0	-0.022	-0.026	54.907	0.111	0.111	0.000	0.000	0.000	0.000
147	J	191	LEU	0	-0.029	-0.005	48.999	0.014	0.014	0.000	0.000	0.000	0.000
148	J	192	TYR	0	0.026	-0.001	47.591	-0.041	-0.041	0.000	0.000	0.000	0.000
149	J	193	GLN	0	0.019	0.037	54.199	-0.002	-0.002	0.000	0.000	0.000	0.000
150	J	194	ASN	0	-0.054	-0.040	56.538	0.141	0.141	0.000	0.000	0.000	0.000
151	J	195	ALA	0	0.013	0.005	56.095	-0.122	-0.122	0.000	0.000	0.000	0.000
152	J	196	ASP	-1	-0.885	-0.925	56.116	-5.713	-5.713	0.000	0.000	0.000	0.000
153	J	197	ALA	0	-0.032	-0.030	53.191	0.067	0.067	0.000	0.000	0.000	0.000
154	J	198	TYR	0	-0.101	-0.080	50.980	-0.004	-0.004	0.000	0.000	0.000	0.000
155	J	199	VAL	0	0.021	0.018	45.998	0.034	0.034	0.000	0.000	0.000	0.000
156	J	200	PHE	0	-0.010	-0.030	47.442	0.038	0.038	0.000	0.000	0.000	0.000
157	J	201	VAL	0	0.052	0.028	41.972	-0.054	-0.054	0.000	0.000	0.000	0.000
158	J	202	GLY	0	-0.017	-0.003	45.387	0.084	0.084	0.000	0.000	0.000	0.000
159	J	203	SER	0	-0.015	-0.012	42.297	-0.134	-0.134	0.000	0.000	0.000	0.000
160	J	204	SER	0	-0.021	-0.032	42.514	0.064	0.064	0.000	0.000	0.000	0.000
161	J	205	ARG	1	0.953	0.971	35.789	8.221	8.221	0.000	0.000	0.000	0.000
162	J	206	TYR	0	0.045	0.024	37.260	-0.035	-0.035	0.000	0.000	0.000	0.000
163	J	207	SER	0	-0.004	-0.001	41.034	0.190	0.190	0.000	0.000	0.000	0.000
164	J	208	LYS	1	0.959	0.985	40.265	7.634	7.634	0.000	0.000	0.000	0.000
165	J	209	LYS	1	0.843	0.952	44.734	6.349	6.349	0.000	0.000	0.000	0.000
166	J	210	PHE	0	0.028	0.013	41.697	-0.006	-0.006	0.000	0.000	0.000	0.000
167	J	211	LYS	1	0.967	0.974	47.307	6.192	6.192	0.000	0.000	0.000	0.000
168	J	212	PRO	0	-0.016	0.009	46.932	-0.045	-0.045	0.000	0.000	0.000	0.000
169	J	213	GLU	-1	-0.888	-0.936	47.332	-6.574	-6.574	0.000	0.000	0.000	0.000
170	J	214	ILE	0	-0.046	-0.016	48.079	-0.152	-0.152	0.000	0.000	0.000	0.000
171	J	215	ALA	0	0.026	0.012	48.296	0.108	0.108	0.000	0.000	0.000	0.000
172	J	216	ILE	0	0.007	0.011	47.390	-0.151	-0.151	0.000	0.000	0.000	0.000
173	J	217	ARG	1	0.815	0.909	42.420	7.094	7.094	0.000	0.000	0.000	0.000
174	J	218	PRO	0	0.033	0.002	40.746	0.056	0.056	0.000	0.000	0.000	0.000
175	J	219	LYS	1	0.831	0.925	41.723	6.791	6.791	0.000	0.000	0.000	0.000
176	J	220	VAL	0	0.005	0.012	36.658	-0.139	-0.139	0.000	0.000	0.000	0.000
177	J	221	ARG	1	0.815	0.901	32.279	9.577	9.577	0.000	0.000	0.000	0.000
178	J	222	ASP	-1	-0.836	-0.915	39.919	-6.919	-6.919	0.000	0.000	0.000	0.000
179	J	223	GLN	0	-0.024	-0.017	41.427	0.267	0.267	0.000	0.000	0.000	0.000
180	J	224	GLU	-1	-0.815	-0.912	42.736	-6.927	-6.927	0.000	0.000	0.000	0.000
181	J	225	GLY	0	0.010	0.025	45.147	0.077	0.077	0.000	0.000	0.000	0.000
182	J	226	ARG	1	0.815	0.885	39.168	7.835	7.835	0.000	0.000	0.000	0.000
183	J	227	MET	0	-0.046	-0.027	39.020	0.291	0.291	0.000	0.000	0.000	0.000
184	J	228	ASN	0	-0.044	0.006	37.399	0.013	0.013	0.000	0.000	0.000	0.000
185	J	229	TYR	0	0.004	-0.006	34.688	0.218	0.218	0.000	0.000	0.000	0.000
186	J	230	TYR	0	0.020	0.002	35.677	-0.143	-0.143	0.000	0.000	0.000	0.000
187	J	231	TRP	0	0.022	-0.011	29.915	0.091	0.091	0.000	0.000	0.000	0.000
188	J	232	THR	0	0.001	0.003	34.899	0.159	0.159	0.000	0.000	0.000	0.000
189	J	233	LEU	0	0.025	0.015	31.365	-0.133	-0.133	0.000	0.000	0.000	0.000
190	J	234	VAL	0	-0.045	-0.015	35.863	0.247	0.247	0.000	0.000	0.000	0.000
191	J	235	GLU	-1	-0.752	-0.874	34.936	-9.000	-9.000	0.000	0.000	0.000	0.000
192	J	236	PRO	0	-0.015	-0.010	37.387	0.185	0.185	0.000	0.000	0.000	0.000
193	J	237	GLY	0	0.010	0.009	40.493	0.132	0.132	0.000	0.000	0.000	0.000
194	J	238	ASP	-1	-0.832	-0.860	42.242	-7.029	-7.029	0.000	0.000	0.000	0.000
195	J	239	LYS	1	0.879	0.896	44.017	6.623	6.623	0.000	0.000	0.000	0.000
196	J	240	ILE	0	0.005	0.030	40.732	0.092	0.092	0.000	0.000	0.000	0.000
197	J	241	THR	0	-0.044	-0.038	44.268	0.130	0.130	0.000	0.000	0.000	0.000
198	J	242	PHE	0	0.026	0.016	41.675	-0.091	-0.091	0.000	0.000	0.000	0.000
199	J	243	GLU	-1	-0.781	-0.878	47.784	-5.872	-5.872	0.000	0.000	0.000	0.000
200	J	244	ALA	0	-0.019	-0.014	49.619	-0.113	-0.113	0.000	0.000	0.000	0.000
201	J	245	THR	0	-0.016	-0.008	51.724	0.098	0.098	0.000	0.000	0.000	0.000
202	J	246	GLY	0	0.063	0.023	52.123	0.108	0.108	0.000	0.000	0.000	0.000
203	J	247	ASN	0	-0.037	-0.034	47.758	0.050	0.050	0.000	0.000	0.000	0.000
204	J	248	LEU	0	-0.004	0.009	44.521	-0.169	-0.169	0.000	0.000	0.000	0.000
205	J	249	VAL	0	-0.034	-0.011	41.164	0.099	0.099	0.000	0.000	0.000	0.000
206	J	250	VAL	0	0.000	0.002	42.273	-0.144	-0.144	0.000	0.000	0.000	0.000
207	J	251	PRO	0	0.066	0.037	39.686	-0.106	-0.106	0.000	0.000	0.000	0.000
208	J	252	ARG	1	0.837	0.927	40.116	8.106	8.106	0.000	0.000	0.000	0.000
209	J	253	TYR	0	-0.089	-0.084	36.788	0.039	0.039	0.000	0.000	0.000	0.000
210	J	254	ALA	0	-0.008	0.005	36.528	-0.061	-0.061	0.000	0.000	0.000	0.000
211	J	255	PHE	0	0.020	-0.008	30.943	-0.047	-0.047	0.000	0.000	0.000	0.000
212	J	256	ALA	0	-0.019	-0.004	34.280	0.169	0.169	0.000	0.000	0.000	0.000
213	J	257	MET	0	-0.040	-0.021	27.717	-0.214	-0.214	0.000	0.000	0.000	0.000
214	J	258	GLU	-1	-0.772	-0.842	29.485	-9.694	-9.694	0.000	0.000	0.000	0.000
215	J	259	ARG	1	0.815	0.906	26.739	9.320	9.320	0.000	0.000	0.000	0.000
216	J	260	ASN	0	-0.058	-0.046	21.146	0.134	0.134	0.000	0.000	0.000	0.000
217	J	261	ALA	0	0.003	0.003	23.165	-0.192	-0.192	0.000	0.000	0.000	0.000
218	J	262	GLY	0	0.039	0.007	19.012	0.108	0.108	0.000	0.000	0.000	0.000
219	J	263	SER	0	-0.044	-0.023	18.095	-0.827	-0.827	0.000	0.000	0.000	0.000
220	J	264	GLY	0	-0.034	0.000	14.424	-0.844	-0.844	0.000	0.000	0.000	0.000
221	J	380	ASN	0	-0.022	-0.032	43.236	-0.126	-0.126	0.000	0.000	0.000	0.000
222	J	381	LYS	1	0.899	0.948	39.550	7.654	7.654	0.000	0.000	0.000	0.000
223	J	382	VAL	0	0.071	0.022	38.328	-0.149	-0.149	0.000	0.000	0.000	0.000
224	J	383	ASN	0	0.047	0.032	37.226	-0.113	-0.113	0.000	0.000	0.000	0.000
225	J	384	SER	0	-0.001	0.005	36.762	-0.241	-0.241	0.000	0.000	0.000	0.000
226	J	385	VAL	0	-0.053	-0.028	33.671	-0.115	-0.115	0.000	0.000	0.000	0.000
227	J	386	ILE	0	-0.022	-0.016	32.742	-0.219	-0.219	0.000	0.000	0.000	0.000
228	J	387	GLU	-1	-0.861	-0.925	30.446	-10.556	-10.556	0.000	0.000	0.000	0.000
229	J	388	LYS	1	0.824	0.905	31.294	9.094	9.094	0.000	0.000	0.000	0.000
230	J	389	MET	0	-0.005	0.008	26.670	-0.268	-0.268	0.000	0.000	0.000	0.000
231	J	390	ASN	0	-0.018	-0.007	25.562	0.062	0.062	0.000	0.000	0.000	0.000
232	J	391	THR	0	0.020	0.000	23.999	0.161	0.161	0.000	0.000	0.000	0.000
233	J	392	GLN	0	-0.006	0.014	20.668	-0.613	-0.613	0.000	0.000	0.000	0.000
234	J	418	PHE	0	0.011	-0.020	18.032	-0.005	-0.005	0.000	0.000	0.000	0.000
235	J	419	LEU	0	-0.004	0.005	16.148	0.371	0.371	0.000	0.000	0.000	0.000
236	J	420	ASP	-1	-0.847	-0.901	15.019	-15.132	-15.132	0.000	0.000	0.000	0.000
237	J	421	ILE	0	0.023	-0.007	16.886	0.342	0.342	0.000	0.000	0.000	0.000
238	J	422	TRP	0	-0.012	-0.017	20.030	0.593	0.593	0.000	0.000	0.000	0.000
239	J	423	THR	0	-0.011	-0.011	17.837	0.296	0.296	0.000	0.000	0.000	0.000
240	J	424	TYR	0	-0.064	-0.023	14.272	-0.026	-0.026	0.000	0.000	0.000	0.000
241	J	425	ASN	0	-0.012	-0.008	20.981	0.622	0.622	0.000	0.000	0.000	0.000
242	J	426	ALA	0	0.075	0.034	24.121	0.427	0.427	0.000	0.000	0.000	0.000
243	J	427	GLU	-1	-0.938	-0.973	22.233	-11.894	-11.894	0.000	0.000	0.000	0.000
244	J	428	LEU	0	-0.010	-0.017	25.804	0.407	0.407	0.000	0.000	0.000	0.000
245	J	429	LEU	0	-0.048	-0.004	28.463	0.448	0.448	0.000	0.000	0.000	0.000
246	J	430	VAL	0	0.007	-0.004	28.920	0.362	0.362	0.000	0.000	0.000	0.000
247	J	431	LEU	0	0.001	0.020	29.482	0.219	0.219	0.000	0.000	0.000	0.000
248	J	432	LEU	0	0.017	0.012	31.858	0.270	0.270	0.000	0.000	0.000	0.000
249	J	433	GLU	-1	-0.786	-0.865	34.164	-7.600	-7.600	0.000	0.000	0.000	0.000
250	J	434	ASN	0	-0.040	-0.008	32.809	0.245	0.245	0.000	0.000	0.000	0.000
251	J	435	GLU	-1	-0.928	-0.956	35.821	-7.783	-7.783	0.000	0.000	0.000	0.000
252	J	436	ARG	1	0.768	0.871	36.699	8.114	8.114	0.000	0.000	0.000	0.000
253	J	437	THR	0	-0.078	-0.055	37.911	0.123	0.123	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:43:LYS)