FMO DATABASE

FMODB ID: R5GG8

Calculation Name: 1N93-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N93

Chain ID: X

ChEMBL ID:

UniProt ID: P0C796

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	335
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4522228.739689
FMO2-HF: Nuclear repulsion	4391882.280034
FMO2-HF: Total energy	-130346.459655
FMO2-MP2: Total energy	-130725.044923

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(X:28:LYS)

Summations of interaction energy for fragment #1(X:28: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.
29.063	32.932	0.635	-2.059	-2.445	-0.008

Interaction energy analysis for fragmet #1(X:28:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.007 / q_NPA : 1.005

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	X	30	PRO	0	-0.009	-0.017	2.660	-11.152	-7.398	0.636	-2.055	-2.335	-0.008
4	X	31	GLY	0	0.028	0.021	5.330	-0.527	-0.412	-0.001	-0.004	-0.110	0.000
5	X	32	LYS	1	0.921	0.963	6.397	26.679	26.679	0.000	0.000	0.000	0.000
6	X	33	PHE	0	0.044	0.015	9.600	-1.089	-1.089	0.000	0.000	0.000	0.000
7	X	34	LEU	0	0.014	0.020	12.292	0.682	0.682	0.000	0.000	0.000	0.000
8	X	35	GLN	0	-0.048	-0.030	14.984	0.337	0.337	0.000	0.000	0.000	0.000
9	X	36	TYR	0	0.022	0.012	18.347	0.243	0.243	0.000	0.000	0.000	0.000
10	X	37	THR	0	0.025	0.019	21.889	-0.159	-0.159	0.000	0.000	0.000	0.000
11	X	38	VAL	0	-0.024	-0.021	24.693	0.013	0.013	0.000	0.000	0.000	0.000
12	X	39	GLY	0	-0.008	0.002	28.014	0.223	0.223	0.000	0.000	0.000	0.000
13	X	40	GLY	0	0.030	0.016	29.976	-0.283	-0.283	0.000	0.000	0.000	0.000
14	X	41	SER	0	-0.064	-0.032	31.922	0.171	0.171	0.000	0.000	0.000	0.000
15	X	42	ASP	-1	-0.878	-0.927	31.691	-10.017	-10.017	0.000	0.000	0.000	0.000
16	X	43	PRO	0	-0.036	-0.045	34.634	0.264	0.264	0.000	0.000	0.000	0.000
17	X	44	HIS	0	-0.017	0.001	36.855	-0.163	-0.163	0.000	0.000	0.000	0.000
18	X	45	PRO	0	0.023	0.019	39.507	0.160	0.160	0.000	0.000	0.000	0.000
19	X	46	GLY	0	0.026	0.007	42.621	-0.052	-0.052	0.000	0.000	0.000	0.000
20	X	47	ILE	0	-0.029	-0.026	45.826	0.049	0.049	0.000	0.000	0.000	0.000
21	X	48	GLY	0	-0.001	0.014	49.096	0.149	0.149	0.000	0.000	0.000	0.000
22	X	49	HIS	0	-0.010	-0.008	51.639	-0.030	-0.030	0.000	0.000	0.000	0.000
23	X	50	GLU	-1	-0.859	-0.938	54.725	-5.642	-5.642	0.000	0.000	0.000	0.000
24	X	51	LYS	1	0.923	0.962	56.726	5.309	5.309	0.000	0.000	0.000	0.000
25	X	52	ASP	-1	-0.849	-0.929	56.577	-5.411	-5.411	0.000	0.000	0.000	0.000
26	X	53	ILE	0	0.013	0.036	54.734	-0.034	-0.034	0.000	0.000	0.000	0.000
27	X	54	ARG	1	0.935	0.944	56.659	5.078	5.078	0.000	0.000	0.000	0.000
28	X	55	GLN	0	0.002	0.002	59.008	0.053	0.053	0.000	0.000	0.000	0.000
29	X	56	ASN	0	0.037	-0.002	53.704	-0.025	-0.025	0.000	0.000	0.000	0.000
30	X	57	ALA	0	0.037	0.018	54.535	-0.067	-0.067	0.000	0.000	0.000	0.000
31	X	58	VAL	0	0.003	-0.005	55.599	-0.032	-0.032	0.000	0.000	0.000	0.000
32	X	59	ALA	0	-0.038	-0.017	55.593	-0.003	-0.003	0.000	0.000	0.000	0.000
33	X	60	LEU	0	-0.015	-0.006	50.163	-0.051	-0.051	0.000	0.000	0.000	0.000
34	X	61	LEU	0	0.027	0.023	52.480	-0.113	-0.113	0.000	0.000	0.000	0.000
35	X	62	ASP	-1	-0.829	-0.878	54.635	-5.859	-5.859	0.000	0.000	0.000	0.000
36	X	63	GLN	0	-0.025	-0.022	46.919	-0.025	-0.025	0.000	0.000	0.000	0.000
37	X	64	SER	0	-0.005	-0.018	49.930	-0.102	-0.102	0.000	0.000	0.000	0.000
38	X	65	ARG	1	0.869	0.914	50.833	5.883	5.883	0.000	0.000	0.000	0.000
39	X	66	ARG	1	0.792	0.871	47.730	6.243	6.243	0.000	0.000	0.000	0.000
40	X	67	ASP	-1	-0.817	-0.888	46.052	-6.826	-6.826	0.000	0.000	0.000	0.000
41	X	68	MET	0	-0.086	-0.022	45.770	-0.070	-0.070	0.000	0.000	0.000	0.000
42	X	69	PHE	0	-0.060	-0.022	45.292	0.022	0.022	0.000	0.000	0.000	0.000
43	X	70	HIS	0	0.084	0.043	37.616	0.086	0.086	0.000	0.000	0.000	0.000
44	X	71	THR	0	0.034	-0.006	39.758	0.202	0.202	0.000	0.000	0.000	0.000
45	X	72	VAL	0	-0.045	-0.017	39.625	0.129	0.129	0.000	0.000	0.000	0.000
46	X	73	THR	0	0.044	0.010	42.800	0.072	0.072	0.000	0.000	0.000	0.000
47	X	74	PRO	0	-0.017	-0.002	45.788	0.132	0.132	0.000	0.000	0.000	0.000
48	X	75	SER	0	0.001	-0.009	45.275	0.075	0.075	0.000	0.000	0.000	0.000
49	X	76	LEU	0	-0.009	0.005	43.394	0.093	0.093	0.000	0.000	0.000	0.000
50	X	77	VAL	0	0.008	0.004	47.523	0.130	0.130	0.000	0.000	0.000	0.000
51	X	78	PHE	0	-0.014	-0.023	50.243	0.141	0.141	0.000	0.000	0.000	0.000
52	X	79	LEU	0	0.011	0.008	46.810	0.101	0.101	0.000	0.000	0.000	0.000
53	X	80	CYS	0	-0.069	-0.030	50.414	0.070	0.070	0.000	0.000	0.000	0.000
54	X	81	LEU	0	-0.045	-0.026	53.042	0.120	0.120	0.000	0.000	0.000	0.000
55	X	82	LEU	0	-0.055	-0.024	52.822	0.101	0.101	0.000	0.000	0.000	0.000
56	X	83	ILE	0	-0.024	-0.005	52.169	0.078	0.078	0.000	0.000	0.000	0.000
57	X	84	PRO	0	0.060	0.027	55.153	-0.087	-0.087	0.000	0.000	0.000	0.000
58	X	85	GLY	0	0.054	0.030	56.083	0.000	0.000	0.000	0.000	0.000	0.000
59	X	86	LEU	0	-0.027	-0.010	48.945	-0.094	-0.094	0.000	0.000	0.000	0.000
60	X	87	HIS	0	-0.016	-0.021	50.926	-0.101	-0.101	0.000	0.000	0.000	0.000
61	X	88	ALA	0	0.048	0.021	51.062	-0.107	-0.107	0.000	0.000	0.000	0.000
62	X	89	ALA	0	0.013	0.015	49.689	-0.087	-0.087	0.000	0.000	0.000	0.000
63	X	90	PHE	0	0.012	-0.015	46.179	-0.156	-0.156	0.000	0.000	0.000	0.000
64	X	91	VAL	0	-0.033	-0.018	46.459	-0.128	-0.128	0.000	0.000	0.000	0.000
65	X	92	HIS	0	-0.029	-0.005	47.281	-0.039	-0.039	0.000	0.000	0.000	0.000
66	X	93	GLY	0	-0.022	-0.006	44.400	-0.105	-0.105	0.000	0.000	0.000	0.000
67	X	94	GLY	0	-0.004	0.000	42.579	-0.224	-0.224	0.000	0.000	0.000	0.000
68	X	95	VAL	0	-0.053	-0.022	42.902	-0.149	-0.149	0.000	0.000	0.000	0.000
69	X	96	PRO	0	0.005	0.007	42.101	0.195	0.195	0.000	0.000	0.000	0.000
70	X	97	ARG	1	0.977	0.974	45.271	6.164	6.164	0.000	0.000	0.000	0.000
71	X	98	GLU	-1	-0.863	-0.938	45.697	-6.805	-6.805	0.000	0.000	0.000	0.000
72	X	99	SER	0	-0.006	0.014	44.516	-0.179	-0.179	0.000	0.000	0.000	0.000
73	X	100	TYR	0	0.019	-0.010	38.627	0.127	0.127	0.000	0.000	0.000	0.000
74	X	101	LEU	0	-0.057	-0.024	43.011	0.102	0.102	0.000	0.000	0.000	0.000
75	X	102	SER	0	-0.031	-0.038	42.021	-0.225	-0.225	0.000	0.000	0.000	0.000
76	X	103	THR	0	-0.012	-0.012	41.836	-0.136	-0.136	0.000	0.000	0.000	0.000
77	X	104	PRO	0	-0.012	-0.009	41.427	0.162	0.162	0.000	0.000	0.000	0.000
78	X	105	VAL	0	-0.006	0.006	44.559	0.102	0.102	0.000	0.000	0.000	0.000
79	X	106	THR	0	0.015	0.011	47.264	-0.055	-0.055	0.000	0.000	0.000	0.000
80	X	107	ARG	1	0.933	0.961	49.158	5.876	5.876	0.000	0.000	0.000	0.000
81	X	108	GLY	0	0.031	0.010	52.527	0.012	0.012	0.000	0.000	0.000	0.000
82	X	109	GLU	-1	-0.931	-0.960	51.204	-5.968	-5.968	0.000	0.000	0.000	0.000
83	X	110	GLN	0	-0.022	0.003	48.672	-0.232	-0.232	0.000	0.000	0.000	0.000
84	X	111	THR	0	-0.017	-0.015	43.356	0.019	0.019	0.000	0.000	0.000	0.000
85	X	112	VAL	0	-0.024	-0.008	45.743	-0.087	-0.087	0.000	0.000	0.000	0.000
86	X	113	VAL	0	0.058	0.015	41.244	-0.008	-0.008	0.000	0.000	0.000	0.000
87	X	114	LYS	1	0.848	0.929	42.843	7.196	7.196	0.000	0.000	0.000	0.000
88	X	115	THR	0	0.010	0.009	45.575	0.169	0.169	0.000	0.000	0.000	0.000
89	X	116	ALA	0	0.023	0.022	48.594	-0.090	-0.090	0.000	0.000	0.000	0.000
90	X	117	LYS	1	0.828	0.929	50.802	5.705	5.705	0.000	0.000	0.000	0.000
91	X	118	PHE	0	0.046	0.019	48.749	-0.038	-0.038	0.000	0.000	0.000	0.000
92	X	119	TYR	0	0.001	0.012	52.848	0.000	0.000	0.000	0.000	0.000	0.000
93	X	120	GLY	0	-0.022	-0.025	56.403	-0.043	-0.043	0.000	0.000	0.000	0.000
94	X	121	GLU	-1	-0.934	-0.967	57.858	-5.213	-5.213	0.000	0.000	0.000	0.000
95	X	122	LYS	1	0.969	0.997	60.358	5.039	5.039	0.000	0.000	0.000	0.000
96	X	123	THR	0	-0.003	-0.008	61.914	-0.075	-0.075	0.000	0.000	0.000	0.000
97	X	124	THR	0	-0.040	-0.025	63.444	0.060	0.060	0.000	0.000	0.000	0.000
98	X	125	GLN	0	-0.036	-0.016	63.487	0.015	0.015	0.000	0.000	0.000	0.000
99	X	126	ARG	1	0.862	0.911	60.787	5.272	5.272	0.000	0.000	0.000	0.000
100	X	127	ASP	-1	-0.799	-0.880	64.234	-5.043	-5.043	0.000	0.000	0.000	0.000
101	X	128	LEU	0	-0.071	-0.040	59.284	-0.020	-0.020	0.000	0.000	0.000	0.000
102	X	129	THR	0	0.014	-0.016	63.217	0.070	0.070	0.000	0.000	0.000	0.000
103	X	130	GLU	-1	-0.802	-0.898	63.167	-4.832	-4.832	0.000	0.000	0.000	0.000
104	X	131	LEU	0	0.008	0.010	61.048	-0.065	-0.065	0.000	0.000	0.000	0.000
105	X	132	GLU	-1	-0.733	-0.809	59.340	-5.365	-5.365	0.000	0.000	0.000	0.000
106	X	133	ILE	0	-0.003	0.010	58.319	-0.124	-0.124	0.000	0.000	0.000	0.000
107	X	134	SER	0	0.024	-0.006	58.217	-0.095	-0.095	0.000	0.000	0.000	0.000
108	X	135	SER	0	-0.029	-0.029	55.854	-0.107	-0.107	0.000	0.000	0.000	0.000
109	X	136	ILE	0	0.004	0.005	53.871	-0.145	-0.145	0.000	0.000	0.000	0.000
110	X	137	PHE	0	0.017	0.008	53.354	-0.130	-0.130	0.000	0.000	0.000	0.000
111	X	138	SER	0	0.021	0.017	53.183	-0.150	-0.150	0.000	0.000	0.000	0.000
112	X	139	HIS	0	0.020	0.021	46.768	-0.191	-0.191	0.000	0.000	0.000	0.000
113	X	140	CYS	0	0.014	-0.007	48.713	-0.177	-0.177	0.000	0.000	0.000	0.000
114	X	141	CYS	0	-0.007	0.012	49.163	-0.085	-0.085	0.000	0.000	0.000	0.000
115	X	142	SER	0	-0.040	-0.025	46.475	-0.128	-0.128	0.000	0.000	0.000	0.000
116	X	143	LEU	0	-0.004	0.000	43.648	-0.178	-0.178	0.000	0.000	0.000	0.000
117	X	144	LEU	0	0.040	0.006	44.320	-0.183	-0.183	0.000	0.000	0.000	0.000
118	X	145	ILE	0	0.008	0.007	44.557	-0.088	-0.088	0.000	0.000	0.000	0.000
119	X	146	GLY	0	0.038	0.006	41.690	-0.130	-0.130	0.000	0.000	0.000	0.000
120	X	147	VAL	0	-0.017	-0.006	40.507	-0.218	-0.218	0.000	0.000	0.000	0.000
121	X	148	VAL	0	-0.007	0.002	41.252	-0.160	-0.160	0.000	0.000	0.000	0.000
122	X	149	ILE	0	-0.057	-0.027	39.850	-0.080	-0.080	0.000	0.000	0.000	0.000
123	X	150	GLY	0	-0.011	0.015	37.474	-0.205	-0.205	0.000	0.000	0.000	0.000
124	X	151	SER	0	-0.038	-0.031	35.230	-0.270	-0.270	0.000	0.000	0.000	0.000
125	X	152	SER	0	0.028	-0.001	36.053	0.261	0.261	0.000	0.000	0.000	0.000
126	X	153	SER	0	-0.030	-0.022	34.914	0.078	0.078	0.000	0.000	0.000	0.000
127	X	154	LYS	1	0.960	0.964	37.227	7.848	7.848	0.000	0.000	0.000	0.000
128	X	155	ILE	0	0.004	0.016	40.747	0.143	0.143	0.000	0.000	0.000	0.000
129	X	156	LYS	1	0.898	0.951	35.664	8.831	8.831	0.000	0.000	0.000	0.000
130	X	157	ALA	0	-0.001	0.011	39.918	0.020	0.020	0.000	0.000	0.000	0.000
131	X	158	GLY	0	0.000	0.012	41.490	0.192	0.192	0.000	0.000	0.000	0.000
132	X	159	ALA	0	0.025	0.004	43.390	0.072	0.072	0.000	0.000	0.000	0.000
133	X	160	GLU	-1	-0.850	-0.929	46.520	-5.990	-5.990	0.000	0.000	0.000	0.000
134	X	161	GLN	0	0.008	-0.013	47.535	0.203	0.203	0.000	0.000	0.000	0.000
135	X	162	ILE	0	0.014	0.011	44.806	0.091	0.091	0.000	0.000	0.000	0.000
136	X	163	LYS	1	0.928	0.954	49.382	5.937	5.937	0.000	0.000	0.000	0.000
137	X	164	LYS	1	0.887	0.944	52.170	6.270	6.270	0.000	0.000	0.000	0.000
138	X	165	ARG	1	0.952	1.003	49.700	6.405	6.405	0.000	0.000	0.000	0.000
139	X	166	PHE	0	0.043	0.019	53.373	0.094	0.094	0.000	0.000	0.000	0.000
140	X	167	LYS	1	0.880	0.909	55.020	5.619	5.619	0.000	0.000	0.000	0.000
141	X	168	THR	0	-0.044	-0.020	56.892	0.130	0.130	0.000	0.000	0.000	0.000
142	X	169	MET	0	-0.027	0.005	54.453	0.098	0.098	0.000	0.000	0.000	0.000
143	X	170	MET	0	-0.017	-0.005	58.277	0.110	0.110	0.000	0.000	0.000	0.000
144	X	171	ALA	0	-0.024	-0.018	61.049	0.103	0.103	0.000	0.000	0.000	0.000
145	X	172	ALA	0	-0.009	0.005	61.671	0.095	0.095	0.000	0.000	0.000	0.000
146	X	173	LEU	0	-0.031	-0.004	60.652	0.060	0.060	0.000	0.000	0.000	0.000
147	X	174	ASN	0	-0.047	-0.020	64.542	0.083	0.083	0.000	0.000	0.000	0.000
148	X	175	ARG	1	0.866	0.920	64.031	4.953	4.953	0.000	0.000	0.000	0.000
149	X	176	PRO	0	0.065	0.022	63.355	-0.092	-0.092	0.000	0.000	0.000	0.000
150	X	177	SER	0	-0.002	0.001	62.811	-0.091	-0.091	0.000	0.000	0.000	0.000
151	X	178	HIS	0	0.079	0.052	61.099	-0.114	-0.114	0.000	0.000	0.000	0.000
152	X	179	GLY	0	-0.004	0.004	58.582	-0.099	-0.099	0.000	0.000	0.000	0.000
153	X	180	GLU	-1	-0.818	-0.884	57.611	-5.695	-5.695	0.000	0.000	0.000	0.000
154	X	181	THR	0	-0.011	-0.027	58.742	-0.039	-0.039	0.000	0.000	0.000	0.000
155	X	182	ALA	0	-0.024	0.009	58.138	0.017	0.017	0.000	0.000	0.000	0.000
156	X	183	THR	0	-0.006	-0.010	55.316	-0.112	-0.112	0.000	0.000	0.000	0.000
157	X	184	LEU	0	0.014	0.005	55.180	-0.076	-0.076	0.000	0.000	0.000	0.000
158	X	185	LEU	0	0.005	0.002	51.517	-0.044	-0.044	0.000	0.000	0.000	0.000
159	X	186	GLN	0	-0.029	-0.012	50.647	-0.184	-0.184	0.000	0.000	0.000	0.000
160	X	187	MET	0	-0.027	-0.014	48.824	-0.127	-0.127	0.000	0.000	0.000	0.000
161	X	188	PHE	0	-0.012	0.009	44.998	-0.123	-0.123	0.000	0.000	0.000	0.000
162	X	189	ASN	0	0.026	-0.002	42.820	-0.072	-0.072	0.000	0.000	0.000	0.000
163	X	190	PRO	0	0.042	0.012	43.839	-0.115	-0.115	0.000	0.000	0.000	0.000
164	X	191	HIS	0	-0.003	0.004	37.659	-0.280	-0.280	0.000	0.000	0.000	0.000
165	X	192	GLU	-1	-0.785	-0.887	37.277	-8.288	-8.288	0.000	0.000	0.000	0.000
166	X	193	ALA	0	0.001	0.001	38.665	-0.111	-0.111	0.000	0.000	0.000	0.000
167	X	194	ILE	0	-0.062	-0.021	38.592	-0.014	-0.014	0.000	0.000	0.000	0.000
168	X	195	ASP	-1	-0.838	-0.901	34.705	-9.047	-9.047	0.000	0.000	0.000	0.000
169	X	196	TRP	0	0.017	0.002	36.035	-0.060	-0.060	0.000	0.000	0.000	0.000
170	X	197	ILE	0	0.009	-0.004	37.598	-0.048	-0.048	0.000	0.000	0.000	0.000
171	X	198	ASN	0	-0.023	-0.027	36.096	0.133	0.133	0.000	0.000	0.000	0.000
172	X	199	GLY	0	-0.015	0.010	34.211	-0.170	-0.170	0.000	0.000	0.000	0.000
173	X	200	GLN	0	-0.057	-0.021	34.914	-0.092	-0.092	0.000	0.000	0.000	0.000
174	X	201	PRO	0	0.004	-0.001	36.737	0.048	0.048	0.000	0.000	0.000	0.000
175	X	202	TRP	0	0.013	0.009	37.953	0.092	0.092	0.000	0.000	0.000	0.000
176	X	203	VAL	0	0.009	0.007	38.193	0.234	0.234	0.000	0.000	0.000	0.000
177	X	204	GLY	0	0.033	0.014	40.771	0.154	0.154	0.000	0.000	0.000	0.000
178	X	205	SER	0	0.016	-0.003	42.287	0.122	0.122	0.000	0.000	0.000	0.000
179	X	206	PHE	0	0.020	0.015	44.373	0.165	0.165	0.000	0.000	0.000	0.000
180	X	207	VAL	0	0.031	0.024	43.485	0.189	0.189	0.000	0.000	0.000	0.000
181	X	208	LEU	0	0.025	0.006	46.310	0.139	0.139	0.000	0.000	0.000	0.000
182	X	209	SER	0	-0.045	-0.016	48.182	0.176	0.176	0.000	0.000	0.000	0.000
183	X	210	LEU	0	-0.010	0.004	48.446	0.151	0.151	0.000	0.000	0.000	0.000
184	X	211	LEU	0	-0.055	-0.041	47.563	0.120	0.120	0.000	0.000	0.000	0.000
185	X	212	THR	0	-0.055	-0.052	51.754	0.102	0.102	0.000	0.000	0.000	0.000
186	X	213	THR	0	-0.035	-0.008	54.125	0.111	0.111	0.000	0.000	0.000	0.000
187	X	214	ASP	-1	-0.966	-0.976	56.361	-5.252	-5.252	0.000	0.000	0.000	0.000
188	X	215	PHE	0	-0.050	-0.030	54.390	0.019	0.019	0.000	0.000	0.000	0.000
189	X	216	GLU	-1	-0.872	-0.925	60.083	-5.014	-5.014	0.000	0.000	0.000	0.000
190	X	217	SER	0	-0.053	-0.039	61.861	-0.080	-0.080	0.000	0.000	0.000	0.000
191	X	218	PRO	0	-0.040	-0.035	60.864	0.043	0.043	0.000	0.000	0.000	0.000
192	X	219	GLY	0	0.035	0.003	58.287	-0.093	-0.093	0.000	0.000	0.000	0.000
193	X	220	LYS	1	0.852	0.922	57.859	5.195	5.195	0.000	0.000	0.000	0.000
194	X	221	GLU	-1	-0.736	-0.869	58.721	-5.236	-5.236	0.000	0.000	0.000	0.000
195	X	222	PHE	0	-0.030	-0.043	51.813	-0.112	-0.112	0.000	0.000	0.000	0.000
196	X	223	MET	0	0.003	-0.006	52.252	-0.182	-0.182	0.000	0.000	0.000	0.000
197	X	224	ASP	-1	-0.812	-0.871	54.125	-5.555	-5.555	0.000	0.000	0.000	0.000
198	X	225	GLN	0	-0.044	-0.034	53.200	-0.163	-0.163	0.000	0.000	0.000	0.000
199	X	226	ILE	0	-0.020	-0.006	48.644	-0.131	-0.131	0.000	0.000	0.000	0.000
200	X	227	LYS	1	0.964	0.986	49.610	5.707	5.707	0.000	0.000	0.000	0.000
201	X	228	LEU	0	-0.026	-0.008	50.814	-0.084	-0.084	0.000	0.000	0.000	0.000
202	X	229	VAL	0	-0.099	-0.044	45.889	-0.096	-0.096	0.000	0.000	0.000	0.000
203	X	230	ALA	0	0.024	-0.001	45.936	-0.167	-0.167	0.000	0.000	0.000	0.000
204	X	231	SER	0	0.011	0.024	46.178	-0.083	-0.083	0.000	0.000	0.000	0.000
205	X	232	TYR	0	-0.030	-0.028	44.685	-0.035	-0.035	0.000	0.000	0.000	0.000
206	X	233	ALA	0	0.001	0.020	42.575	-0.195	-0.195	0.000	0.000	0.000	0.000
207	X	234	GLN	0	-0.045	-0.040	36.387	0.072	0.072	0.000	0.000	0.000	0.000
208	X	235	MET	0	-0.016	0.023	38.675	-0.130	-0.130	0.000	0.000	0.000	0.000
209	X	236	THR	0	0.041	0.021	36.719	0.078	0.078	0.000	0.000	0.000	0.000
210	X	237	THR	0	0.013	0.018	35.669	-0.048	-0.048	0.000	0.000	0.000	0.000
211	X	238	TYR	0	0.075	0.036	37.937	0.143	0.143	0.000	0.000	0.000	0.000
212	X	239	THR	0	0.037	0.003	41.203	0.092	0.092	0.000	0.000	0.000	0.000
213	X	240	THR	0	-0.004	-0.009	38.929	0.091	0.091	0.000	0.000	0.000	0.000
214	X	241	ILE	0	-0.020	-0.009	37.770	0.071	0.071	0.000	0.000	0.000	0.000
215	X	242	LYS	1	0.909	0.952	41.754	6.814	6.814	0.000	0.000	0.000	0.000
216	X	243	GLU	-1	-0.873	-0.929	44.150	-7.206	-7.206	0.000	0.000	0.000	0.000
217	X	244	TYR	0	0.031	-0.013	41.629	0.065	0.065	0.000	0.000	0.000	0.000
218	X	245	LEU	0	-0.051	-0.039	44.060	0.113	0.113	0.000	0.000	0.000	0.000
219	X	246	ALA	0	-0.038	-0.002	46.566	0.137	0.137	0.000	0.000	0.000	0.000
220	X	247	GLU	-1	-0.894	-0.944	47.929	-6.420	-6.420	0.000	0.000	0.000	0.000
221	X	248	CYS	0	-0.094	-0.003	44.251	0.030	0.030	0.000	0.000	0.000	0.000
222	X	249	MET	0	0.080	0.041	47.147	0.097	0.097	0.000	0.000	0.000	0.000
223	X	250	ASP	-1	-0.737	-0.855	44.017	-7.290	-7.290	0.000	0.000	0.000	0.000
224	X	251	ALA	0	0.042	0.016	45.576	-0.035	-0.035	0.000	0.000	0.000	0.000
225	X	252	THR	0	-0.113	-0.078	40.440	-0.146	-0.146	0.000	0.000	0.000	0.000
226	X	253	LEU	0	0.023	0.020	41.732	-0.162	-0.162	0.000	0.000	0.000	0.000
227	X	254	THR	0	-0.050	-0.040	44.093	0.024	0.024	0.000	0.000	0.000	0.000
228	X	255	ILE	0	-0.060	-0.015	38.082	-0.018	-0.018	0.000	0.000	0.000	0.000
229	X	256	PRO	0	0.040	0.017	40.546	-0.072	-0.072	0.000	0.000	0.000	0.000
230	X	257	VAL	0	-0.001	-0.009	35.342	0.053	0.053	0.000	0.000	0.000	0.000
231	X	258	VAL	0	0.002	0.009	37.678	-0.112	-0.112	0.000	0.000	0.000	0.000
232	X	259	ALA	0	0.038	0.020	39.462	0.064	0.064	0.000	0.000	0.000	0.000
233	X	260	TYR	0	-0.028	-0.030	39.971	0.071	0.071	0.000	0.000	0.000	0.000
234	X	261	GLU	-1	-0.722	-0.846	35.438	-8.936	-8.936	0.000	0.000	0.000	0.000
235	X	262	ILE	0	-0.016	0.002	40.303	0.040	0.040	0.000	0.000	0.000	0.000
236	X	263	ARG	1	0.860	0.924	43.305	7.235	7.235	0.000	0.000	0.000	0.000
237	X	264	ASP	-1	-0.800	-0.889	41.101	-7.507	-7.507	0.000	0.000	0.000	0.000
238	X	265	PHE	0	-0.022	-0.009	40.424	0.051	0.051	0.000	0.000	0.000	0.000
239	X	266	LEU	0	-0.056	-0.026	42.676	0.076	0.076	0.000	0.000	0.000	0.000
240	X	267	GLU	-1	-0.875	-0.932	45.899	-6.621	-6.621	0.000	0.000	0.000	0.000
241	X	268	VAL	0	-0.041	-0.026	41.074	0.068	0.068	0.000	0.000	0.000	0.000
242	X	269	SER	0	-0.036	-0.037	44.372	0.021	0.021	0.000	0.000	0.000	0.000
243	X	270	ALA	0	-0.037	-0.011	45.834	0.086	0.086	0.000	0.000	0.000	0.000
244	X	271	LYS	1	0.991	0.995	45.380	7.045	7.045	0.000	0.000	0.000	0.000
245	X	272	LEU	0	-0.004	-0.002	42.294	0.027	0.027	0.000	0.000	0.000	0.000
246	X	273	LYS	1	0.872	0.939	46.978	6.589	6.589	0.000	0.000	0.000	0.000
247	X	274	GLU	-1	-0.958	-0.966	50.029	-5.938	-5.938	0.000	0.000	0.000	0.000
248	X	275	ASP	-1	-0.928	-0.957	48.345	-6.605	-6.605	0.000	0.000	0.000	0.000
249	X	276	HIS	1	0.766	0.855	44.995	6.930	6.930	0.000	0.000	0.000	0.000
250	X	277	ALA	0	0.085	0.045	50.165	0.040	0.040	0.000	0.000	0.000	0.000
251	X	278	ASP	-1	-0.888	-0.939	52.038	-5.863	-5.863	0.000	0.000	0.000	0.000
252	X	279	LEU	0	-0.019	-0.024	48.932	-0.071	-0.071	0.000	0.000	0.000	0.000
253	X	280	PHE	0	-0.015	0.003	45.381	-0.194	-0.194	0.000	0.000	0.000	0.000
254	X	281	PRO	0	-0.015	-0.026	46.458	-0.200	-0.200	0.000	0.000	0.000	0.000
255	X	282	PHE	0	0.015	0.002	46.103	-0.121	-0.121	0.000	0.000	0.000	0.000
256	X	283	LEU	0	0.004	0.012	42.717	-0.115	-0.115	0.000	0.000	0.000	0.000
257	X	284	GLY	0	0.002	-0.011	40.091	-0.165	-0.165	0.000	0.000	0.000	0.000
258	X	285	ALA	0	0.023	0.021	40.362	-0.143	-0.143	0.000	0.000	0.000	0.000
259	X	286	ILE	0	-0.024	-0.006	42.586	-0.049	-0.049	0.000	0.000	0.000	0.000
260	X	287	ARG	1	0.773	0.883	37.777	8.055	8.055	0.000	0.000	0.000	0.000
261	X	288	HIS	0	0.079	0.051	39.492	-0.220	-0.220	0.000	0.000	0.000	0.000
262	X	289	PRO	0	0.034	0.004	37.792	-0.146	-0.146	0.000	0.000	0.000	0.000
263	X	290	ASP	-1	-0.753	-0.862	38.091	-7.751	-7.751	0.000	0.000	0.000	0.000
264	X	291	ALA	0	-0.011	0.004	38.473	-0.010	-0.010	0.000	0.000	0.000	0.000
265	X	292	ILE	0	-0.018	-0.006	31.984	-0.107	-0.107	0.000	0.000	0.000	0.000
266	X	293	LYS	1	0.862	0.907	35.551	7.654	7.654	0.000	0.000	0.000	0.000
267	X	294	LEU	0	-0.026	-0.007	38.045	0.084	0.084	0.000	0.000	0.000	0.000
268	X	295	ALA	0	-0.002	0.011	33.171	-0.008	-0.008	0.000	0.000	0.000	0.000
269	X	296	PRO	0	0.023	-0.012	31.273	-0.007	-0.007	0.000	0.000	0.000	0.000
270	X	297	ARG	1	0.857	0.913	26.756	11.209	11.209	0.000	0.000	0.000	0.000
271	X	298	SER	0	-0.010	0.013	31.109	-0.177	-0.177	0.000	0.000	0.000	0.000
272	X	299	PHE	0	0.010	0.016	34.466	0.199	0.199	0.000	0.000	0.000	0.000
273	X	300	PRO	0	0.047	0.048	30.784	0.038	0.038	0.000	0.000	0.000	0.000
274	X	301	ASN	0	0.028	-0.009	32.635	-0.277	-0.277	0.000	0.000	0.000	0.000
275	X	302	LEU	0	0.034	0.012	34.595	0.071	0.071	0.000	0.000	0.000	0.000
276	X	303	ALA	0	0.016	0.008	33.917	0.095	0.095	0.000	0.000	0.000	0.000
277	X	304	SER	0	-0.052	-0.036	32.014	-0.156	-0.156	0.000	0.000	0.000	0.000
278	X	305	ALA	0	-0.023	-0.016	33.962	0.010	0.010	0.000	0.000	0.000	0.000
279	X	306	ALA	0	0.035	0.027	37.405	0.129	0.129	0.000	0.000	0.000	0.000
280	X	307	PHE	0	-0.008	-0.010	32.929	0.037	0.037	0.000	0.000	0.000	0.000
281	X	308	TYR	0	-0.093	-0.051	34.270	0.016	0.016	0.000	0.000	0.000	0.000
282	X	309	TRP	0	0.025	0.001	36.636	-0.092	-0.092	0.000	0.000	0.000	0.000
283	X	310	SER	0	0.055	0.037	38.834	0.044	0.044	0.000	0.000	0.000	0.000
284	X	311	LYS	1	0.894	0.942	32.555	9.551	9.551	0.000	0.000	0.000	0.000
285	X	312	LYS	1	0.824	0.914	37.168	8.428	8.428	0.000	0.000	0.000	0.000
286	X	313	GLU	-1	-0.754	-0.847	40.540	-6.984	-6.984	0.000	0.000	0.000	0.000
287	X	314	ASN	0	-0.094	-0.025	40.897	0.175	0.175	0.000	0.000	0.000	0.000
288	X	323	SER	0	0.038	0.018	26.511	0.031	0.031	0.000	0.000	0.000	0.000
289	X	324	THR	0	0.006	-0.007	28.233	0.059	0.059	0.000	0.000	0.000	0.000
290	X	325	ILE	0	-0.040	-0.012	28.036	0.249	0.249	0.000	0.000	0.000	0.000
291	X	326	GLN	0	0.028	0.025	27.647	-0.588	-0.588	0.000	0.000	0.000	0.000
292	X	327	PRO	0	-0.009	-0.029	24.240	-0.002	-0.002	0.000	0.000	0.000	0.000
293	X	328	GLY	0	0.030	0.017	26.083	0.272	0.272	0.000	0.000	0.000	0.000
294	X	329	ALA	0	-0.049	0.004	27.697	0.315	0.315	0.000	0.000	0.000	0.000
295	X	330	SER	0	0.000	-0.012	28.720	-0.281	-0.281	0.000	0.000	0.000	0.000
296	X	331	VAL	0	-0.023	0.004	30.858	0.019	0.019	0.000	0.000	0.000	0.000
297	X	332	LYS	1	0.924	0.951	26.867	10.872	10.872	0.000	0.000	0.000	0.000
298	X	333	GLU	-1	-0.773	-0.909	28.652	-10.514	-10.514	0.000	0.000	0.000	0.000
299	X	334	THR	0	-0.030	-0.013	32.550	0.332	0.332	0.000	0.000	0.000	0.000
300	X	335	GLN	0	-0.015	-0.014	34.717	0.074	0.074	0.000	0.000	0.000	0.000
301	X	336	LEU	0	0.054	0.021	34.397	0.265	0.265	0.000	0.000	0.000	0.000
302	X	337	ALA	0	-0.028	-0.012	37.008	0.220	0.220	0.000	0.000	0.000	0.000
303	X	338	ARG	1	0.955	0.980	37.326	8.316	8.316	0.000	0.000	0.000	0.000
304	X	339	TYR	0	-0.028	-0.040	40.618	0.133	0.133	0.000	0.000	0.000	0.000
305	X	340	ARG	1	0.815	0.898	41.152	7.451	7.451	0.000	0.000	0.000	0.000
306	X	341	ARG	1	0.917	0.958	43.202	7.199	7.199	0.000	0.000	0.000	0.000
307	X	342	ARG	1	0.889	0.968	44.479	7.175	7.175	0.000	0.000	0.000	0.000
308	X	343	GLU	-1	-0.853	-0.920	47.615	-6.188	-6.188	0.000	0.000	0.000	0.000
309	X	344	ILE	0	-0.105	-0.043	48.775	0.000	0.000	0.000	0.000	0.000	0.000
310	X	345	SER	0	0.036	0.011	51.388	0.062	0.062	0.000	0.000	0.000	0.000
311	X	346	ARG	1	0.787	0.859	48.911	6.278	6.278	0.000	0.000	0.000	0.000
312	X	347	GLY	0	0.008	0.021	55.716	0.047	0.047	0.000	0.000	0.000	0.000
313	X	348	GLU	-1	-0.910	-0.960	59.369	-5.070	-5.070	0.000	0.000	0.000	0.000
314	X	349	ASP	-1	-0.941	-0.978	61.962	-5.165	-5.165	0.000	0.000	0.000	0.000
315	X	350	GLY	0	-0.058	-0.014	64.830	0.089	0.089	0.000	0.000	0.000	0.000
316	X	351	ALA	0	-0.013	-0.012	66.749	-0.043	-0.043	0.000	0.000	0.000	0.000
317	X	352	GLU	-1	-0.947	-0.971	68.414	-4.413	-4.413	0.000	0.000	0.000	0.000
318	X	353	LEU	0	-0.029	-0.003	67.712	-0.032	-0.032	0.000	0.000	0.000	0.000
319	X	354	SER	0	0.054	0.022	71.405	0.068	0.068	0.000	0.000	0.000	0.000
320	X	355	GLY	0	0.040	0.004	74.318	-0.011	-0.011	0.000	0.000	0.000	0.000
321	X	356	GLU	-1	-0.960	-0.977	75.015	-4.276	-4.276	0.000	0.000	0.000	0.000
322	X	357	ILE	0	0.051	0.015	69.415	-0.013	-0.013	0.000	0.000	0.000	0.000
323	X	358	SER	0	0.057	0.023	72.095	-0.060	-0.060	0.000	0.000	0.000	0.000
324	X	359	ALA	0	-0.084	-0.046	73.660	0.006	0.006	0.000	0.000	0.000	0.000
325	X	360	ILE	0	0.034	0.008	70.714	0.001	0.001	0.000	0.000	0.000	0.000
326	X	361	MET	0	-0.011	-0.001	67.367	-0.054	-0.054	0.000	0.000	0.000	0.000
327	X	362	LYS	1	0.954	0.979	70.985	4.202	4.202	0.000	0.000	0.000	0.000
328	X	363	MET	0	-0.075	-0.023	72.873	0.016	0.016	0.000	0.000	0.000	0.000
329	X	364	ILE	0	-0.034	-0.016	66.636	-0.008	-0.008	0.000	0.000	0.000	0.000
330	X	365	GLY	0	-0.023	0.002	68.889	-0.059	-0.059	0.000	0.000	0.000	0.000
331	X	366	VAL	0	-0.030	-0.012	66.433	-0.040	-0.040	0.000	0.000	0.000	0.000
332	X	367	THR	0	-0.029	-0.034	69.236	0.040	0.040	0.000	0.000	0.000	0.000
333	X	368	GLY	0	0.017	0.013	69.153	0.073	0.073	0.000	0.000	0.000	0.000
334	X	369	LEU	0	0.002	0.016	64.710	-0.077	-0.077	0.000	0.000	0.000	0.000
335	X	370	ASN	0	-0.012	-0.001	62.663	0.084	0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:28:LYS)