FMO DATABASE

FMODB ID: ZY55N

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	OptH
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	-4519657.469418
FMO2-HF: Nuclear repulsion	4389312.2644
FMO2-HF: Total energy	-130345.205018
FMO2-MP2: Total energy	-130723.693918

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.
30.189	32.518	1.563	-1.482	-2.41	-0.012

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 : 0.987 / q_NPA : 0.979

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	-0.011	-0.016	2.433	-10.700	-8.488	1.564	-1.478	-2.298	-0.012
4	X	31	GLY	0	0.028	0.020	4.911	-0.226	-0.109	-0.001	-0.004	-0.112	0.000
5	X	32	LYS	1	0.927	0.968	6.177	26.368	26.368	0.000	0.000	0.000	0.000
6	X	33	PHE	0	0.035	0.010	9.558	-1.063	-1.063	0.000	0.000	0.000	0.000
7	X	34	LEU	0	0.007	0.012	12.257	0.678	0.678	0.000	0.000	0.000	0.000
8	X	35	GLN	0	-0.036	-0.020	14.782	0.412	0.412	0.000	0.000	0.000	0.000
9	X	36	TYR	0	0.022	0.014	18.227	0.236	0.236	0.000	0.000	0.000	0.000
10	X	37	THR	0	-0.004	0.006	21.805	-0.133	-0.133	0.000	0.000	0.000	0.000
11	X	38	VAL	0	0.001	-0.009	24.562	0.004	0.004	0.000	0.000	0.000	0.000
12	X	39	GLY	0	-0.008	0.002	27.856	0.226	0.226	0.000	0.000	0.000	0.000
13	X	40	GLY	0	0.030	0.016	29.931	-0.270	-0.270	0.000	0.000	0.000	0.000
14	X	41	SER	0	-0.086	-0.062	31.885	0.211	0.211	0.000	0.000	0.000	0.000
15	X	42	ASP	-1	-0.864	-0.906	31.705	-9.902	-9.902	0.000	0.000	0.000	0.000
16	X	43	PRO	0	-0.036	-0.043	34.731	0.254	0.254	0.000	0.000	0.000	0.000
17	X	44	HIS	0	-0.047	-0.008	37.015	-0.172	-0.172	0.000	0.000	0.000	0.000
18	X	45	PRO	0	0.018	0.015	39.663	0.163	0.163	0.000	0.000	0.000	0.000
19	X	46	GLY	0	0.024	0.003	42.813	-0.049	-0.049	0.000	0.000	0.000	0.000
20	X	47	ILE	0	-0.046	-0.033	45.986	0.048	0.048	0.000	0.000	0.000	0.000
21	X	48	GLY	0	0.001	0.011	49.263	0.143	0.143	0.000	0.000	0.000	0.000
22	X	49	HIS	0	-0.002	-0.002	51.782	-0.044	-0.044	0.000	0.000	0.000	0.000
23	X	50	GLU	-1	-0.862	-0.938	54.842	-5.555	-5.555	0.000	0.000	0.000	0.000
24	X	51	LYS	1	0.933	0.962	56.882	5.180	5.180	0.000	0.000	0.000	0.000
25	X	52	ASP	-1	-0.899	-0.953	56.576	-5.431	-5.431	0.000	0.000	0.000	0.000
26	X	53	ILE	0	-0.005	0.018	55.022	-0.031	-0.031	0.000	0.000	0.000	0.000
27	X	54	ARG	1	0.951	0.967	56.893	5.074	5.074	0.000	0.000	0.000	0.000
28	X	55	GLN	0	0.029	0.009	59.240	0.032	0.032	0.000	0.000	0.000	0.000
29	X	56	ASN	0	0.041	-0.001	53.914	-0.005	-0.005	0.000	0.000	0.000	0.000
30	X	57	ALA	0	0.021	0.011	54.738	-0.069	-0.069	0.000	0.000	0.000	0.000
31	X	58	VAL	0	0.015	-0.002	55.806	-0.033	-0.033	0.000	0.000	0.000	0.000
32	X	59	ALA	0	-0.024	-0.012	55.780	-0.003	-0.003	0.000	0.000	0.000	0.000
33	X	60	LEU	0	-0.032	-0.014	50.320	-0.054	-0.054	0.000	0.000	0.000	0.000
34	X	61	LEU	0	0.018	0.014	52.602	-0.111	-0.111	0.000	0.000	0.000	0.000
35	X	62	ASP	-1	-0.833	-0.850	54.718	-5.778	-5.778	0.000	0.000	0.000	0.000
36	X	63	GLN	0	-0.029	-0.030	46.887	-0.039	-0.039	0.000	0.000	0.000	0.000
37	X	64	SER	0	-0.038	-0.064	50.006	-0.094	-0.094	0.000	0.000	0.000	0.000
38	X	65	ARG	1	0.911	0.937	50.957	5.819	5.819	0.000	0.000	0.000	0.000
39	X	66	ARG	1	0.825	0.894	47.875	6.250	6.250	0.000	0.000	0.000	0.000
40	X	67	ASP	-1	-0.817	-0.882	46.162	-6.805	-6.805	0.000	0.000	0.000	0.000
41	X	68	MET	0	-0.094	-0.022	45.920	-0.079	-0.079	0.000	0.000	0.000	0.000
42	X	69	PHE	0	-0.065	-0.021	45.537	0.022	0.022	0.000	0.000	0.000	0.000
43	X	70	HIS	0	0.094	0.050	37.882	0.094	0.094	0.000	0.000	0.000	0.000
44	X	71	THR	0	0.056	0.017	40.672	0.211	0.211	0.000	0.000	0.000	0.000
45	X	72	VAL	0	-0.030	-0.011	39.798	0.124	0.124	0.000	0.000	0.000	0.000
46	X	73	THR	0	0.037	0.002	42.999	0.067	0.067	0.000	0.000	0.000	0.000
47	X	74	PRO	0	-0.018	-0.001	46.035	0.133	0.133	0.000	0.000	0.000	0.000
48	X	75	SER	0	-0.001	-0.016	45.393	0.071	0.071	0.000	0.000	0.000	0.000
49	X	76	LEU	0	-0.004	0.005	43.659	0.091	0.091	0.000	0.000	0.000	0.000
50	X	77	VAL	0	-0.003	0.000	47.712	0.126	0.126	0.000	0.000	0.000	0.000
51	X	78	PHE	0	-0.023	-0.027	50.552	0.134	0.134	0.000	0.000	0.000	0.000
52	X	79	LEU	0	0.017	0.008	46.920	0.099	0.099	0.000	0.000	0.000	0.000
53	X	80	CYS	0	-0.065	-0.026	50.679	0.077	0.077	0.000	0.000	0.000	0.000
54	X	81	LEU	0	-0.041	-0.021	53.279	0.119	0.119	0.000	0.000	0.000	0.000
55	X	82	LEU	0	-0.060	-0.025	52.754	0.103	0.103	0.000	0.000	0.000	0.000
56	X	83	ILE	0	-0.026	-0.007	52.368	0.078	0.078	0.000	0.000	0.000	0.000
57	X	84	PRO	0	0.060	0.028	55.427	-0.086	-0.086	0.000	0.000	0.000	0.000
58	X	85	GLY	0	0.054	0.029	56.434	0.000	0.000	0.000	0.000	0.000	0.000
59	X	86	LEU	0	-0.019	-0.007	49.435	-0.094	-0.094	0.000	0.000	0.000	0.000
60	X	87	HIS	0	-0.016	-0.028	51.276	-0.092	-0.092	0.000	0.000	0.000	0.000
61	X	88	ALA	0	0.058	0.025	51.424	-0.105	-0.105	0.000	0.000	0.000	0.000
62	X	89	ALA	0	0.012	0.014	50.021	-0.085	-0.085	0.000	0.000	0.000	0.000
63	X	90	PHE	0	0.008	-0.014	46.444	-0.154	-0.154	0.000	0.000	0.000	0.000
64	X	91	VAL	0	-0.033	-0.017	46.826	-0.128	-0.128	0.000	0.000	0.000	0.000
65	X	92	HIS	0	-0.035	-0.011	47.554	-0.062	-0.062	0.000	0.000	0.000	0.000
66	X	93	GLY	0	-0.022	-0.004	44.888	-0.102	-0.102	0.000	0.000	0.000	0.000
67	X	94	GLY	0	-0.010	-0.002	42.994	-0.221	-0.221	0.000	0.000	0.000	0.000
68	X	95	VAL	0	-0.054	-0.024	43.053	-0.147	-0.147	0.000	0.000	0.000	0.000
69	X	96	PRO	0	0.016	0.014	42.333	0.195	0.195	0.000	0.000	0.000	0.000
70	X	97	ARG	1	0.975	0.979	45.349	6.173	6.173	0.000	0.000	0.000	0.000
71	X	98	GLU	-1	-0.930	-0.984	45.888	-6.568	-6.568	0.000	0.000	0.000	0.000
72	X	99	SER	0	0.000	0.015	44.671	-0.183	-0.183	0.000	0.000	0.000	0.000
73	X	100	TYR	0	0.008	-0.006	38.721	0.134	0.134	0.000	0.000	0.000	0.000
74	X	101	LEU	0	-0.058	-0.028	43.176	0.103	0.103	0.000	0.000	0.000	0.000
75	X	102	SER	0	-0.032	-0.038	42.252	-0.224	-0.224	0.000	0.000	0.000	0.000
76	X	103	THR	0	-0.008	-0.019	42.030	-0.158	-0.158	0.000	0.000	0.000	0.000
77	X	104	PRO	0	-0.014	-0.004	41.652	0.160	0.160	0.000	0.000	0.000	0.000
78	X	105	VAL	0	-0.011	0.005	44.716	0.107	0.107	0.000	0.000	0.000	0.000
79	X	106	THR	0	0.015	0.011	47.119	-0.036	-0.036	0.000	0.000	0.000	0.000
80	X	107	ARG	1	0.929	0.959	49.252	5.865	5.865	0.000	0.000	0.000	0.000
81	X	108	GLY	0	0.032	0.010	52.617	0.011	0.011	0.000	0.000	0.000	0.000
82	X	109	GLU	-1	-0.927	-0.952	51.260	-5.916	-5.916	0.000	0.000	0.000	0.000
83	X	110	GLN	0	-0.018	0.000	48.668	-0.236	-0.236	0.000	0.000	0.000	0.000
84	X	111	THR	0	-0.014	-0.015	43.343	0.021	0.021	0.000	0.000	0.000	0.000
85	X	112	VAL	0	-0.028	-0.009	45.780	-0.086	-0.086	0.000	0.000	0.000	0.000
86	X	113	VAL	0	0.060	0.017	41.290	-0.002	-0.002	0.000	0.000	0.000	0.000
87	X	114	LYS	1	0.969	0.997	43.003	7.084	7.084	0.000	0.000	0.000	0.000
88	X	115	THR	0	-0.013	-0.009	45.689	0.173	0.173	0.000	0.000	0.000	0.000
89	X	116	ALA	0	0.034	0.034	48.732	-0.092	-0.092	0.000	0.000	0.000	0.000
90	X	117	LYS	1	0.920	0.973	50.920	5.815	5.815	0.000	0.000	0.000	0.000
91	X	118	PHE	0	0.021	0.003	48.985	-0.044	-0.044	0.000	0.000	0.000	0.000
92	X	119	TYR	0	0.010	0.029	53.062	-0.008	-0.008	0.000	0.000	0.000	0.000
93	X	120	GLY	0	-0.051	-0.032	56.613	-0.042	-0.042	0.000	0.000	0.000	0.000
94	X	121	GLU	-1	-0.909	-0.961	58.091	-5.141	-5.141	0.000	0.000	0.000	0.000
95	X	122	LYS	1	0.949	0.979	60.562	5.000	5.000	0.000	0.000	0.000	0.000
96	X	123	THR	0	0.013	0.015	62.144	-0.067	-0.067	0.000	0.000	0.000	0.000
97	X	124	THR	0	-0.054	-0.030	63.675	0.063	0.063	0.000	0.000	0.000	0.000
98	X	125	GLN	0	-0.037	-0.020	63.694	-0.018	-0.018	0.000	0.000	0.000	0.000
99	X	126	ARG	1	0.856	0.918	60.813	5.247	5.247	0.000	0.000	0.000	0.000
100	X	127	ASP	-1	-0.814	-0.904	64.429	-5.003	-5.003	0.000	0.000	0.000	0.000
101	X	128	LEU	0	-0.074	-0.039	59.453	-0.021	-0.021	0.000	0.000	0.000	0.000
102	X	129	THR	0	0.022	0.013	63.112	0.070	0.070	0.000	0.000	0.000	0.000
103	X	130	GLU	-1	-0.814	-0.911	63.172	-4.829	-4.829	0.000	0.000	0.000	0.000
104	X	131	LEU	0	0.001	0.006	60.927	-0.066	-0.066	0.000	0.000	0.000	0.000
105	X	132	GLU	-1	-0.755	-0.861	59.302	-5.348	-5.348	0.000	0.000	0.000	0.000
106	X	133	ILE	0	-0.002	0.009	58.313	-0.121	-0.121	0.000	0.000	0.000	0.000
107	X	134	SER	0	0.019	-0.021	58.233	-0.094	-0.094	0.000	0.000	0.000	0.000
108	X	135	SER	0	-0.023	-0.021	55.786	-0.110	-0.110	0.000	0.000	0.000	0.000
109	X	136	ILE	0	0.006	0.007	53.993	-0.146	-0.146	0.000	0.000	0.000	0.000
110	X	137	PHE	0	0.007	0.000	53.380	-0.126	-0.126	0.000	0.000	0.000	0.000
111	X	138	SER	0	0.009	0.011	52.928	-0.151	-0.151	0.000	0.000	0.000	0.000
112	X	139	HIS	0	0.024	0.032	46.728	-0.188	-0.188	0.000	0.000	0.000	0.000
113	X	140	CYS	0	0.023	-0.001	48.713	-0.177	-0.177	0.000	0.000	0.000	0.000
114	X	141	CYS	0	-0.029	0.008	49.220	-0.106	-0.106	0.000	0.000	0.000	0.000
115	X	142	SER	0	0.012	-0.009	46.243	-0.140	-0.140	0.000	0.000	0.000	0.000
116	X	143	LEU	0	-0.010	0.000	43.696	-0.175	-0.175	0.000	0.000	0.000	0.000
117	X	144	LEU	0	0.037	0.002	44.384	-0.181	-0.181	0.000	0.000	0.000	0.000
118	X	145	ILE	0	-0.006	0.008	44.523	-0.085	-0.085	0.000	0.000	0.000	0.000
119	X	146	GLY	0	0.047	0.009	41.695	-0.131	-0.131	0.000	0.000	0.000	0.000
120	X	147	VAL	0	-0.020	-0.011	40.573	-0.216	-0.216	0.000	0.000	0.000	0.000
121	X	148	VAL	0	-0.024	-0.011	41.400	-0.153	-0.153	0.000	0.000	0.000	0.000
122	X	149	ILE	0	-0.056	-0.025	39.930	-0.077	-0.077	0.000	0.000	0.000	0.000
123	X	150	GLY	0	-0.005	0.016	37.588	-0.210	-0.210	0.000	0.000	0.000	0.000
124	X	151	SER	0	-0.048	-0.033	35.377	-0.255	-0.255	0.000	0.000	0.000	0.000
125	X	152	SER	0	0.034	-0.012	36.141	0.247	0.247	0.000	0.000	0.000	0.000
126	X	153	SER	0	-0.035	-0.023	34.581	0.110	0.110	0.000	0.000	0.000	0.000
127	X	154	LYS	1	0.953	0.960	37.068	7.839	7.839	0.000	0.000	0.000	0.000
128	X	155	ILE	0	0.018	0.023	40.572	0.140	0.140	0.000	0.000	0.000	0.000
129	X	156	LYS	1	0.951	0.980	35.853	8.764	8.764	0.000	0.000	0.000	0.000
130	X	157	ALA	0	-0.007	0.011	39.628	0.017	0.017	0.000	0.000	0.000	0.000
131	X	158	GLY	0	-0.005	0.010	41.234	0.191	0.191	0.000	0.000	0.000	0.000
132	X	159	ALA	0	0.029	0.005	43.131	0.069	0.069	0.000	0.000	0.000	0.000
133	X	160	GLU	-1	-0.881	-0.948	46.292	-5.996	-5.996	0.000	0.000	0.000	0.000
134	X	161	GLN	0	-0.006	-0.021	47.325	0.195	0.195	0.000	0.000	0.000	0.000
135	X	162	ILE	0	0.004	0.006	44.838	0.091	0.091	0.000	0.000	0.000	0.000
136	X	163	LYS	1	0.937	0.971	49.239	5.935	5.935	0.000	0.000	0.000	0.000
137	X	164	LYS	1	0.939	0.970	52.239	6.148	6.148	0.000	0.000	0.000	0.000
138	X	165	ARG	1	0.969	1.004	49.213	6.448	6.448	0.000	0.000	0.000	0.000
139	X	166	PHE	0	0.046	0.021	53.289	0.092	0.092	0.000	0.000	0.000	0.000
140	X	167	LYS	1	0.884	0.920	54.930	5.577	5.577	0.000	0.000	0.000	0.000
141	X	168	THR	0	-0.046	-0.018	56.830	0.130	0.130	0.000	0.000	0.000	0.000
142	X	169	MET	0	-0.020	0.011	54.337	0.096	0.096	0.000	0.000	0.000	0.000
143	X	170	MET	0	-0.018	-0.006	58.326	0.112	0.112	0.000	0.000	0.000	0.000
144	X	171	ALA	0	-0.025	-0.017	60.984	0.103	0.103	0.000	0.000	0.000	0.000
145	X	172	ALA	0	-0.010	0.005	61.715	0.093	0.093	0.000	0.000	0.000	0.000
146	X	173	LEU	0	-0.026	-0.002	60.761	0.059	0.059	0.000	0.000	0.000	0.000
147	X	174	ASN	0	-0.034	-0.013	64.538	0.055	0.055	0.000	0.000	0.000	0.000
148	X	175	ARG	1	0.888	0.936	63.962	4.947	4.947	0.000	0.000	0.000	0.000
149	X	176	PRO	0	0.061	0.024	63.248	-0.094	-0.094	0.000	0.000	0.000	0.000
150	X	177	SER	0	0.003	-0.004	62.653	-0.093	-0.093	0.000	0.000	0.000	0.000
151	X	178	HIS	0	0.090	0.067	61.001	-0.128	-0.128	0.000	0.000	0.000	0.000
152	X	179	GLY	0	-0.008	0.001	58.446	-0.098	-0.098	0.000	0.000	0.000	0.000
153	X	180	GLU	-1	-0.849	-0.918	57.430	-5.655	-5.655	0.000	0.000	0.000	0.000
154	X	181	THR	0	-0.025	-0.026	58.524	-0.046	-0.046	0.000	0.000	0.000	0.000
155	X	182	ALA	0	-0.011	0.018	57.966	0.016	0.016	0.000	0.000	0.000	0.000
156	X	183	THR	0	-0.004	-0.008	55.157	-0.100	-0.100	0.000	0.000	0.000	0.000
157	X	184	LEU	0	0.017	0.005	55.045	-0.078	-0.078	0.000	0.000	0.000	0.000
158	X	185	LEU	0	0.005	0.003	51.435	-0.048	-0.048	0.000	0.000	0.000	0.000
159	X	186	GLN	0	-0.018	-0.010	50.536	-0.164	-0.164	0.000	0.000	0.000	0.000
160	X	187	MET	0	-0.038	-0.021	48.722	-0.119	-0.119	0.000	0.000	0.000	0.000
161	X	188	PHE	0	-0.014	0.010	44.967	-0.122	-0.122	0.000	0.000	0.000	0.000
162	X	189	ASN	0	0.014	-0.005	42.563	-0.088	-0.088	0.000	0.000	0.000	0.000
163	X	190	PRO	0	0.040	0.012	43.769	-0.105	-0.105	0.000	0.000	0.000	0.000
164	X	191	HIS	0	-0.002	-0.014	37.550	-0.232	-0.232	0.000	0.000	0.000	0.000
165	X	192	GLU	-1	-0.854	-0.930	37.620	-8.374	-8.374	0.000	0.000	0.000	0.000
166	X	193	ALA	0	0.001	0.000	38.746	-0.104	-0.104	0.000	0.000	0.000	0.000
167	X	194	ILE	0	-0.059	-0.023	38.606	-0.013	-0.013	0.000	0.000	0.000	0.000
168	X	195	ASP	-1	-0.847	-0.888	34.854	-9.043	-9.043	0.000	0.000	0.000	0.000
169	X	196	TRP	0	0.009	-0.005	36.201	-0.061	-0.061	0.000	0.000	0.000	0.000
170	X	197	ILE	0	0.010	-0.004	37.781	-0.045	-0.045	0.000	0.000	0.000	0.000
171	X	198	ASN	0	-0.025	-0.026	36.319	0.136	0.136	0.000	0.000	0.000	0.000
172	X	199	GLY	0	-0.018	0.010	34.495	-0.170	-0.170	0.000	0.000	0.000	0.000
173	X	200	GLN	0	-0.059	-0.025	35.264	-0.075	-0.075	0.000	0.000	0.000	0.000
174	X	201	PRO	0	0.006	0.005	37.145	0.048	0.048	0.000	0.000	0.000	0.000
175	X	202	TRP	0	0.019	0.011	38.393	0.091	0.091	0.000	0.000	0.000	0.000
176	X	203	VAL	0	0.013	0.009	38.504	0.237	0.237	0.000	0.000	0.000	0.000
177	X	204	GLY	0	0.031	0.010	41.117	0.153	0.153	0.000	0.000	0.000	0.000
178	X	205	SER	0	0.015	-0.002	42.632	0.197	0.197	0.000	0.000	0.000	0.000
179	X	206	PHE	0	-0.003	0.004	44.580	0.168	0.168	0.000	0.000	0.000	0.000
180	X	207	VAL	0	0.033	0.012	43.717	0.178	0.178	0.000	0.000	0.000	0.000
181	X	208	LEU	0	0.022	0.005	46.629	0.134	0.134	0.000	0.000	0.000	0.000
182	X	209	SER	0	-0.040	-0.004	48.506	0.189	0.189	0.000	0.000	0.000	0.000
183	X	210	LEU	0	-0.007	0.007	48.393	0.144	0.144	0.000	0.000	0.000	0.000
184	X	211	LEU	0	-0.054	-0.036	47.847	0.113	0.113	0.000	0.000	0.000	0.000
185	X	212	THR	0	-0.063	-0.055	52.004	0.098	0.098	0.000	0.000	0.000	0.000
186	X	213	THR	0	-0.038	-0.011	54.428	0.112	0.112	0.000	0.000	0.000	0.000
187	X	214	ASP	-1	-0.980	-0.977	56.662	-5.207	-5.207	0.000	0.000	0.000	0.000
188	X	215	PHE	0	-0.048	-0.026	54.736	0.021	0.021	0.000	0.000	0.000	0.000
189	X	216	GLU	-1	-0.871	-0.926	60.314	-4.981	-4.981	0.000	0.000	0.000	0.000
190	X	217	SER	0	-0.044	-0.030	62.038	-0.075	-0.075	0.000	0.000	0.000	0.000
191	X	218	PRO	0	-0.026	-0.031	61.171	0.043	0.043	0.000	0.000	0.000	0.000
192	X	219	GLY	0	0.034	0.004	58.425	-0.092	-0.092	0.000	0.000	0.000	0.000
193	X	220	LYS	1	0.878	0.922	58.000	5.152	5.152	0.000	0.000	0.000	0.000
194	X	221	GLU	-1	-0.783	-0.894	58.836	-5.214	-5.214	0.000	0.000	0.000	0.000
195	X	222	PHE	0	-0.020	-0.039	51.840	-0.112	-0.112	0.000	0.000	0.000	0.000
196	X	223	MET	0	0.013	-0.003	52.342	-0.178	-0.178	0.000	0.000	0.000	0.000
197	X	224	ASP	-1	-0.838	-0.869	54.237	-5.551	-5.551	0.000	0.000	0.000	0.000
198	X	225	GLN	0	-0.047	-0.037	53.216	-0.169	-0.169	0.000	0.000	0.000	0.000
199	X	226	ILE	0	-0.020	-0.003	48.743	-0.131	-0.131	0.000	0.000	0.000	0.000
200	X	227	LYS	1	0.987	0.989	49.695	5.646	5.646	0.000	0.000	0.000	0.000
201	X	228	LEU	0	-0.041	-0.014	50.908	-0.084	-0.084	0.000	0.000	0.000	0.000
202	X	229	VAL	0	-0.099	-0.042	45.960	-0.097	-0.097	0.000	0.000	0.000	0.000
203	X	230	ALA	0	0.029	-0.001	46.036	-0.167	-0.167	0.000	0.000	0.000	0.000
204	X	231	SER	0	-0.020	0.011	46.301	-0.142	-0.142	0.000	0.000	0.000	0.000
205	X	232	TYR	0	0.011	-0.012	44.737	-0.042	-0.042	0.000	0.000	0.000	0.000
206	X	233	ALA	0	-0.007	0.016	42.655	-0.198	-0.198	0.000	0.000	0.000	0.000
207	X	234	GLN	0	-0.045	-0.042	36.850	0.116	0.116	0.000	0.000	0.000	0.000
208	X	235	MET	0	-0.017	0.016	38.819	-0.129	-0.129	0.000	0.000	0.000	0.000
209	X	236	THR	0	0.018	0.005	36.838	0.082	0.082	0.000	0.000	0.000	0.000
210	X	237	THR	0	0.027	0.006	34.926	0.026	0.026	0.000	0.000	0.000	0.000
211	X	238	TYR	0	0.056	0.029	37.982	0.152	0.152	0.000	0.000	0.000	0.000
212	X	239	THR	0	0.008	-0.012	41.297	0.070	0.070	0.000	0.000	0.000	0.000
213	X	240	THR	0	0.039	0.028	38.689	0.096	0.096	0.000	0.000	0.000	0.000
214	X	241	ILE	0	-0.018	-0.009	37.954	0.064	0.064	0.000	0.000	0.000	0.000
215	X	242	LYS	1	0.901	0.946	41.755	6.820	6.820	0.000	0.000	0.000	0.000
216	X	243	GLU	-1	-0.905	-0.938	44.048	-7.117	-7.117	0.000	0.000	0.000	0.000
217	X	244	TYR	0	0.015	-0.020	41.650	0.059	0.059	0.000	0.000	0.000	0.000
218	X	245	LEU	0	-0.056	-0.043	43.821	0.105	0.105	0.000	0.000	0.000	0.000
219	X	246	ALA	0	-0.039	-0.003	46.534	0.134	0.134	0.000	0.000	0.000	0.000
220	X	247	GLU	-1	-0.882	-0.942	47.667	-6.465	-6.465	0.000	0.000	0.000	0.000
221	X	248	CYS	0	-0.107	0.001	44.579	0.018	0.018	0.000	0.000	0.000	0.000
222	X	249	MET	0	0.079	0.036	46.977	0.098	0.098	0.000	0.000	0.000	0.000
223	X	250	ASP	-1	-0.755	-0.876	43.868	-7.315	-7.315	0.000	0.000	0.000	0.000
224	X	251	ALA	0	0.041	0.009	45.343	-0.033	-0.033	0.000	0.000	0.000	0.000
225	X	252	THR	0	-0.125	-0.085	40.307	-0.157	-0.157	0.000	0.000	0.000	0.000
226	X	253	LEU	0	0.031	0.026	41.641	-0.157	-0.157	0.000	0.000	0.000	0.000
227	X	254	THR	0	-0.054	-0.040	44.021	0.021	0.021	0.000	0.000	0.000	0.000
228	X	255	ILE	0	-0.054	-0.016	38.019	-0.018	-0.018	0.000	0.000	0.000	0.000
229	X	256	PRO	0	0.036	0.018	40.588	-0.068	-0.068	0.000	0.000	0.000	0.000
230	X	257	VAL	0	-0.001	-0.010	35.341	0.057	0.057	0.000	0.000	0.000	0.000
231	X	258	VAL	0	0.004	0.011	37.694	-0.113	-0.113	0.000	0.000	0.000	0.000
232	X	259	ALA	0	0.036	0.018	39.501	0.068	0.068	0.000	0.000	0.000	0.000
233	X	260	TYR	0	-0.040	-0.035	40.301	0.090	0.090	0.000	0.000	0.000	0.000
234	X	261	GLU	-1	-0.721	-0.852	35.625	-8.932	-8.932	0.000	0.000	0.000	0.000
235	X	262	ILE	0	-0.012	0.006	40.472	0.046	0.046	0.000	0.000	0.000	0.000
236	X	263	ARG	1	0.956	0.979	43.428	7.065	7.065	0.000	0.000	0.000	0.000
237	X	264	ASP	-1	-0.850	-0.923	41.142	-7.571	-7.571	0.000	0.000	0.000	0.000
238	X	265	PHE	0	-0.046	-0.023	40.681	0.059	0.059	0.000	0.000	0.000	0.000
239	X	266	LEU	0	-0.055	-0.030	42.886	0.081	0.081	0.000	0.000	0.000	0.000
240	X	267	GLU	-1	-0.906	-0.942	46.216	-6.563	-6.563	0.000	0.000	0.000	0.000
241	X	268	VAL	0	-0.031	-0.019	41.439	0.072	0.072	0.000	0.000	0.000	0.000
242	X	269	SER	0	-0.022	-0.031	44.482	0.021	0.021	0.000	0.000	0.000	0.000
243	X	270	ALA	0	-0.041	-0.013	46.093	0.090	0.090	0.000	0.000	0.000	0.000
244	X	271	LYS	1	0.992	0.995	45.718	7.032	7.032	0.000	0.000	0.000	0.000
245	X	272	LEU	0	-0.021	-0.004	42.672	0.029	0.029	0.000	0.000	0.000	0.000
246	X	273	LYS	1	0.909	0.949	47.324	6.505	6.505	0.000	0.000	0.000	0.000
247	X	274	GLU	-1	-0.959	-0.967	50.328	-5.926	-5.926	0.000	0.000	0.000	0.000
248	X	275	ASP	-1	-0.950	-0.969	48.317	-6.610	-6.610	0.000	0.000	0.000	0.000
249	X	276	HIS	1	0.805	0.889	45.731	6.939	6.939	0.000	0.000	0.000	0.000
250	X	277	ALA	0	0.079	0.043	50.527	0.046	0.046	0.000	0.000	0.000	0.000
251	X	278	ASP	-1	-0.886	-0.945	52.314	-5.847	-5.847	0.000	0.000	0.000	0.000
252	X	279	LEU	0	-0.035	-0.029	49.224	-0.070	-0.070	0.000	0.000	0.000	0.000
253	X	280	PHE	0	-0.024	0.002	45.525	-0.187	-0.187	0.000	0.000	0.000	0.000
254	X	281	PRO	0	-0.017	-0.022	46.692	-0.198	-0.198	0.000	0.000	0.000	0.000
255	X	282	PHE	0	0.020	0.006	46.314	-0.116	-0.116	0.000	0.000	0.000	0.000
256	X	283	LEU	0	0.011	0.012	42.979	-0.120	-0.120	0.000	0.000	0.000	0.000
257	X	284	GLY	0	-0.003	-0.010	40.328	-0.166	-0.166	0.000	0.000	0.000	0.000
258	X	285	ALA	0	0.032	0.023	40.595	-0.139	-0.139	0.000	0.000	0.000	0.000
259	X	286	ILE	0	-0.033	-0.006	42.829	-0.049	-0.049	0.000	0.000	0.000	0.000
260	X	287	ARG	1	0.794	0.896	38.037	8.053	8.053	0.000	0.000	0.000	0.000
261	X	288	HIS	0	0.074	0.051	39.882	-0.193	-0.193	0.000	0.000	0.000	0.000
262	X	289	PRO	0	0.037	0.004	38.215	-0.155	-0.155	0.000	0.000	0.000	0.000
263	X	290	ASP	-1	-0.799	-0.909	38.448	-7.727	-7.727	0.000	0.000	0.000	0.000
264	X	291	ALA	0	-0.014	0.003	38.755	-0.012	-0.012	0.000	0.000	0.000	0.000
265	X	292	ILE	0	-0.020	-0.011	32.343	-0.114	-0.114	0.000	0.000	0.000	0.000
266	X	293	LYS	1	0.912	0.952	35.868	7.601	7.601	0.000	0.000	0.000	0.000
267	X	294	LEU	0	-0.023	-0.004	38.387	0.077	0.077	0.000	0.000	0.000	0.000
268	X	295	ALA	0	0.000	0.009	33.366	-0.018	-0.018	0.000	0.000	0.000	0.000
269	X	296	PRO	0	0.012	-0.017	31.353	0.023	0.023	0.000	0.000	0.000	0.000
270	X	297	ARG	1	0.889	0.938	26.529	11.313	11.313	0.000	0.000	0.000	0.000
271	X	298	SER	0	-0.006	0.014	31.340	-0.175	-0.175	0.000	0.000	0.000	0.000
272	X	299	PHE	0	0.008	0.020	34.653	0.192	0.192	0.000	0.000	0.000	0.000
273	X	300	PRO	0	0.047	0.047	30.886	0.039	0.039	0.000	0.000	0.000	0.000
274	X	301	ASN	0	0.027	-0.006	32.753	-0.312	-0.312	0.000	0.000	0.000	0.000
275	X	302	LEU	0	0.037	0.018	34.643	0.065	0.065	0.000	0.000	0.000	0.000
276	X	303	ALA	0	0.014	0.006	33.947	0.094	0.094	0.000	0.000	0.000	0.000
277	X	304	SER	0	-0.053	-0.039	31.976	-0.157	-0.157	0.000	0.000	0.000	0.000
278	X	305	ALA	0	-0.019	-0.008	33.886	0.003	0.003	0.000	0.000	0.000	0.000
279	X	306	ALA	0	0.042	0.025	37.291	0.125	0.125	0.000	0.000	0.000	0.000
280	X	307	PHE	0	-0.019	-0.013	32.618	0.030	0.030	0.000	0.000	0.000	0.000
281	X	308	TYR	0	-0.094	-0.049	34.276	0.049	0.049	0.000	0.000	0.000	0.000
282	X	309	TRP	0	0.047	0.013	36.396	-0.112	-0.112	0.000	0.000	0.000	0.000
283	X	310	SER	0	0.052	0.036	38.475	0.034	0.034	0.000	0.000	0.000	0.000
284	X	311	LYS	1	0.904	0.948	32.293	9.602	9.602	0.000	0.000	0.000	0.000
285	X	312	LYS	1	0.802	0.903	36.089	8.544	8.544	0.000	0.000	0.000	0.000
286	X	313	GLU	-1	-0.829	-0.905	40.172	-6.937	-6.937	0.000	0.000	0.000	0.000
287	X	314	ASN	0	-0.046	0.002	40.504	0.150	0.150	0.000	0.000	0.000	0.000
288	X	323	SER	0	0.044	0.018	26.189	-0.019	-0.019	0.000	0.000	0.000	0.000
289	X	324	THR	0	0.010	-0.017	27.943	0.042	0.042	0.000	0.000	0.000	0.000
290	X	325	ILE	0	-0.022	0.008	27.846	0.272	0.272	0.000	0.000	0.000	0.000
291	X	326	GLN	0	-0.013	-0.006	27.547	-0.567	-0.567	0.000	0.000	0.000	0.000
292	X	327	PRO	0	-0.007	-0.028	24.476	-0.030	-0.030	0.000	0.000	0.000	0.000
293	X	328	GLY	0	0.029	0.014	26.194	0.279	0.279	0.000	0.000	0.000	0.000
294	X	329	ALA	0	-0.042	0.005	27.876	0.313	0.313	0.000	0.000	0.000	0.000
295	X	330	SER	0	-0.019	-0.021	28.762	-0.279	-0.279	0.000	0.000	0.000	0.000
296	X	331	VAL	0	-0.029	0.002	30.894	0.017	0.017	0.000	0.000	0.000	0.000
297	X	332	LYS	1	1.001	0.995	26.704	11.000	11.000	0.000	0.000	0.000	0.000
298	X	333	GLU	-1	-0.832	-0.943	28.300	-10.569	-10.569	0.000	0.000	0.000	0.000
299	X	334	THR	0	-0.034	-0.021	32.476	0.390	0.390	0.000	0.000	0.000	0.000
300	X	335	GLN	0	-0.019	-0.008	34.384	0.055	0.055	0.000	0.000	0.000	0.000
301	X	336	LEU	0	0.048	0.019	34.193	0.278	0.278	0.000	0.000	0.000	0.000
302	X	337	ALA	0	-0.021	-0.004	36.686	0.232	0.232	0.000	0.000	0.000	0.000
303	X	338	ARG	1	0.960	0.976	37.182	8.357	8.357	0.000	0.000	0.000	0.000
304	X	339	TYR	0	-0.045	-0.044	40.308	0.118	0.118	0.000	0.000	0.000	0.000
305	X	340	ARG	1	0.895	0.960	40.806	7.563	7.563	0.000	0.000	0.000	0.000
306	X	341	ARG	1	0.918	0.959	42.911	7.239	7.239	0.000	0.000	0.000	0.000
307	X	342	ARG	1	0.893	0.966	43.653	7.233	7.233	0.000	0.000	0.000	0.000
308	X	343	GLU	-1	-0.859	-0.920	47.363	-6.220	-6.220	0.000	0.000	0.000	0.000
309	X	344	ILE	0	-0.105	-0.039	48.569	-0.002	-0.002	0.000	0.000	0.000	0.000
310	X	345	SER	0	0.043	0.015	51.210	0.065	0.065	0.000	0.000	0.000	0.000
311	X	346	ARG	1	0.809	0.874	49.048	6.264	6.264	0.000	0.000	0.000	0.000
312	X	347	GLY	0	0.007	0.020	55.602	0.048	0.048	0.000	0.000	0.000	0.000
313	X	348	GLU	-1	-0.940	-0.983	59.256	-5.111	-5.111	0.000	0.000	0.000	0.000
314	X	349	ASP	-1	-0.936	-0.967	61.759	-5.189	-5.189	0.000	0.000	0.000	0.000
315	X	350	GLY	0	-0.045	-0.014	64.671	0.087	0.087	0.000	0.000	0.000	0.000
316	X	351	ALA	0	0.002	-0.001	66.522	-0.044	-0.044	0.000	0.000	0.000	0.000
317	X	352	GLU	-1	-0.946	-0.965	68.166	-4.418	-4.418	0.000	0.000	0.000	0.000
318	X	353	LEU	0	-0.030	-0.009	67.572	-0.034	-0.034	0.000	0.000	0.000	0.000
319	X	354	SER	0	0.045	0.019	71.143	0.068	0.068	0.000	0.000	0.000	0.000
320	X	355	GLY	0	0.043	0.005	74.084	-0.011	-0.011	0.000	0.000	0.000	0.000
321	X	356	GLU	-1	-0.956	-0.975	74.823	-4.278	-4.278	0.000	0.000	0.000	0.000
322	X	357	ILE	0	0.049	0.012	69.105	-0.012	-0.012	0.000	0.000	0.000	0.000
323	X	358	SER	0	0.056	0.025	71.792	-0.061	-0.061	0.000	0.000	0.000	0.000
324	X	359	ALA	0	-0.095	-0.054	73.346	0.008	0.008	0.000	0.000	0.000	0.000
325	X	360	ILE	0	0.045	0.013	70.474	0.001	0.001	0.000	0.000	0.000	0.000
326	X	361	MET	0	-0.013	-0.006	67.393	-0.057	-0.057	0.000	0.000	0.000	0.000
327	X	362	LYS	1	0.963	0.988	70.634	4.193	4.193	0.000	0.000	0.000	0.000
328	X	363	MET	0	-0.075	-0.024	72.461	0.012	0.012	0.000	0.000	0.000	0.000
329	X	364	ILE	0	-0.039	-0.017	66.268	-0.007	-0.007	0.000	0.000	0.000	0.000
330	X	365	GLY	0	-0.023	0.002	68.454	-0.060	-0.060	0.000	0.000	0.000	0.000
331	X	366	VAL	0	-0.029	-0.009	66.096	-0.041	-0.041	0.000	0.000	0.000	0.000
332	X	367	THR	0	-0.036	-0.038	68.824	0.039	0.039	0.000	0.000	0.000	0.000
333	X	368	GLY	0	0.020	0.013	68.759	0.073	0.073	0.000	0.000	0.000	0.000
334	X	369	LEU	0	0.004	0.015	64.356	-0.076	-0.076	0.000	0.000	0.000	0.000
335	X	370	ASN	0	-0.011	0.000	62.164	0.092	0.092	0.000	0.000	0.000	0.000

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