FMO DATABASE

FMODB ID: Q1GGY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4531064.659463
FMO2-HF: Nuclear repulsion	4400717.696554
FMO2-HF: Total energy	-130346.962909
FMO2-MP2: Total energy	-130725.661432

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.
31.941	35.651	0.67	-1.944	-2.435	-0.01

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 : 1.020 / q_NPA : 1.010

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	0.004	-0.005	2.638	-12.616	-9.032	0.671	-1.936	-2.318	-0.010
4	X	31	GLY	0	-0.002	0.001	4.767	2.560	2.686	-0.001	-0.008	-0.117	0.000
5	X	32	LYS	1	0.930	0.961	6.227	28.153	28.153	0.000	0.000	0.000	0.000
6	X	33	PHE	0	0.031	0.017	9.462	-1.040	-1.040	0.000	0.000	0.000	0.000
7	X	34	LEU	0	0.016	0.021	12.080	0.721	0.721	0.000	0.000	0.000	0.000
8	X	35	GLN	0	-0.047	-0.033	14.836	0.308	0.308	0.000	0.000	0.000	0.000
9	X	36	TYR	0	0.019	0.009	18.529	0.247	0.247	0.000	0.000	0.000	0.000
10	X	37	THR	0	0.028	0.020	22.156	-0.154	-0.154	0.000	0.000	0.000	0.000
11	X	38	VAL	0	-0.029	-0.019	25.002	0.090	0.090	0.000	0.000	0.000	0.000
12	X	39	GLY	0	0.007	0.010	28.005	0.348	0.348	0.000	0.000	0.000	0.000
13	X	40	GLY	0	0.018	0.001	29.421	-0.374	-0.374	0.000	0.000	0.000	0.000
14	X	41	SER	0	-0.025	-0.019	31.891	0.216	0.216	0.000	0.000	0.000	0.000
15	X	42	ASP	-1	-0.892	-0.931	31.454	-9.761	-9.761	0.000	0.000	0.000	0.000
16	X	43	PRO	0	-0.004	-0.015	34.619	0.250	0.250	0.000	0.000	0.000	0.000
17	X	44	HIS	0	0.011	0.016	37.116	-0.136	-0.136	0.000	0.000	0.000	0.000
18	X	45	PRO	0	0.004	0.004	39.620	0.188	0.188	0.000	0.000	0.000	0.000
19	X	46	GLY	0	0.038	0.022	42.678	-0.052	-0.052	0.000	0.000	0.000	0.000
20	X	47	ILE	0	-0.014	-0.013	45.905	0.033	0.033	0.000	0.000	0.000	0.000
21	X	48	GLY	0	0.013	0.020	49.304	0.159	0.159	0.000	0.000	0.000	0.000
22	X	49	HIS	0	0.007	-0.006	51.849	-0.027	-0.027	0.000	0.000	0.000	0.000
23	X	50	GLU	-1	-0.840	-0.927	54.781	-5.716	-5.716	0.000	0.000	0.000	0.000
24	X	51	LYS	1	0.863	0.914	56.463	5.401	5.401	0.000	0.000	0.000	0.000
25	X	52	ASP	-1	-0.807	-0.889	56.745	-5.398	-5.398	0.000	0.000	0.000	0.000
26	X	53	ILE	0	0.009	0.035	54.634	-0.032	-0.032	0.000	0.000	0.000	0.000
27	X	54	ARG	1	0.935	0.942	56.409	5.100	5.100	0.000	0.000	0.000	0.000
28	X	55	GLN	0	0.015	0.024	58.968	0.072	0.072	0.000	0.000	0.000	0.000
29	X	56	ASN	0	0.035	-0.001	53.648	-0.019	-0.019	0.000	0.000	0.000	0.000
30	X	57	ALA	0	0.046	0.023	54.572	-0.050	-0.050	0.000	0.000	0.000	0.000
31	X	58	VAL	0	-0.007	-0.014	55.620	-0.026	-0.026	0.000	0.000	0.000	0.000
32	X	59	ALA	0	-0.043	-0.014	55.910	0.020	0.020	0.000	0.000	0.000	0.000
33	X	60	LEU	0	-0.018	-0.009	50.256	-0.039	-0.039	0.000	0.000	0.000	0.000
34	X	61	LEU	0	0.036	0.022	52.525	-0.115	-0.115	0.000	0.000	0.000	0.000
35	X	62	ASP	-1	-0.807	-0.861	54.568	-5.905	-5.905	0.000	0.000	0.000	0.000
36	X	63	GLN	0	-0.031	-0.018	47.029	-0.018	-0.018	0.000	0.000	0.000	0.000
37	X	64	SER	0	-0.017	-0.027	49.968	-0.108	-0.108	0.000	0.000	0.000	0.000
38	X	65	ARG	1	0.842	0.887	50.457	5.889	5.889	0.000	0.000	0.000	0.000
39	X	66	ARG	1	0.781	0.866	47.702	6.258	6.258	0.000	0.000	0.000	0.000
40	X	67	ASP	-1	-0.801	-0.888	45.914	-6.836	-6.836	0.000	0.000	0.000	0.000
41	X	68	MET	0	-0.073	-0.008	45.561	-0.072	-0.072	0.000	0.000	0.000	0.000
42	X	69	PHE	0	-0.042	-0.015	45.255	0.034	0.034	0.000	0.000	0.000	0.000
43	X	70	HIS	0	0.066	0.039	37.595	0.077	0.077	0.000	0.000	0.000	0.000
44	X	71	THR	0	0.046	-0.014	39.740	0.190	0.190	0.000	0.000	0.000	0.000
45	X	72	VAL	0	-0.043	-0.010	39.731	0.129	0.129	0.000	0.000	0.000	0.000
46	X	73	THR	0	0.023	0.000	42.962	0.080	0.080	0.000	0.000	0.000	0.000
47	X	74	PRO	0	-0.024	-0.007	45.939	0.140	0.140	0.000	0.000	0.000	0.000
48	X	75	SER	0	0.011	-0.009	45.434	0.079	0.079	0.000	0.000	0.000	0.000
49	X	76	LEU	0	-0.008	0.010	43.487	0.092	0.092	0.000	0.000	0.000	0.000
50	X	77	VAL	0	-0.002	0.005	47.654	0.135	0.135	0.000	0.000	0.000	0.000
51	X	78	PHE	0	-0.026	-0.025	50.273	0.150	0.150	0.000	0.000	0.000	0.000
52	X	79	LEU	0	0.018	0.005	46.892	0.102	0.102	0.000	0.000	0.000	0.000
53	X	80	CYS	0	-0.064	-0.027	50.544	0.072	0.072	0.000	0.000	0.000	0.000
54	X	81	LEU	0	-0.059	-0.035	53.199	0.123	0.123	0.000	0.000	0.000	0.000
55	X	82	LEU	0	-0.045	-0.017	52.843	0.106	0.106	0.000	0.000	0.000	0.000
56	X	83	ILE	0	-0.016	-0.001	52.038	0.066	0.066	0.000	0.000	0.000	0.000
57	X	84	PRO	0	0.054	0.020	55.086	-0.085	-0.085	0.000	0.000	0.000	0.000
58	X	85	GLY	0	0.042	0.028	56.141	-0.004	-0.004	0.000	0.000	0.000	0.000
59	X	86	LEU	0	-0.016	-0.006	48.988	-0.087	-0.087	0.000	0.000	0.000	0.000
60	X	87	HIS	0	-0.030	-0.029	50.802	-0.113	-0.113	0.000	0.000	0.000	0.000
61	X	88	ALA	0	0.037	0.018	50.950	-0.126	-0.126	0.000	0.000	0.000	0.000
62	X	89	ALA	0	0.007	0.010	50.056	-0.096	-0.096	0.000	0.000	0.000	0.000
63	X	90	PHE	0	0.011	-0.011	46.026	-0.158	-0.158	0.000	0.000	0.000	0.000
64	X	91	VAL	0	-0.034	-0.015	46.339	-0.130	-0.130	0.000	0.000	0.000	0.000
65	X	92	HIS	0	-0.022	-0.001	47.248	-0.031	-0.031	0.000	0.000	0.000	0.000
66	X	93	GLY	0	-0.019	-0.006	44.452	-0.107	-0.107	0.000	0.000	0.000	0.000
67	X	94	GLY	0	-0.007	-0.007	42.728	-0.224	-0.224	0.000	0.000	0.000	0.000
68	X	95	VAL	0	-0.055	-0.026	43.012	-0.140	-0.140	0.000	0.000	0.000	0.000
69	X	96	PRO	0	0.006	0.008	42.259	0.190	0.190	0.000	0.000	0.000	0.000
70	X	97	ARG	1	0.945	0.961	45.364	6.154	6.154	0.000	0.000	0.000	0.000
71	X	98	GLU	-1	-0.832	-0.936	45.791	-6.890	-6.890	0.000	0.000	0.000	0.000
72	X	99	SER	0	-0.056	0.003	43.792	-0.132	-0.132	0.000	0.000	0.000	0.000
73	X	100	TYR	0	0.008	-0.027	37.929	0.209	0.209	0.000	0.000	0.000	0.000
74	X	101	LEU	0	-0.040	-0.015	43.044	0.067	0.067	0.000	0.000	0.000	0.000
75	X	102	SER	0	-0.039	-0.041	41.922	-0.221	-0.221	0.000	0.000	0.000	0.000
76	X	103	THR	0	-0.024	-0.016	41.846	-0.121	-0.121	0.000	0.000	0.000	0.000
77	X	104	PRO	0	-0.010	-0.005	41.424	0.172	0.172	0.000	0.000	0.000	0.000
78	X	105	VAL	0	0.002	0.007	44.643	0.073	0.073	0.000	0.000	0.000	0.000
79	X	106	THR	0	0.018	0.011	47.296	-0.031	-0.031	0.000	0.000	0.000	0.000
80	X	107	ARG	1	0.827	0.904	49.287	5.828	5.828	0.000	0.000	0.000	0.000
81	X	108	GLY	0	0.011	0.004	52.772	0.043	0.043	0.000	0.000	0.000	0.000
82	X	109	GLU	-1	-0.921	-0.967	50.945	-6.013	-6.013	0.000	0.000	0.000	0.000
83	X	110	GLN	0	-0.017	0.005	48.462	-0.227	-0.227	0.000	0.000	0.000	0.000
84	X	111	THR	0	-0.029	-0.018	43.383	0.048	0.048	0.000	0.000	0.000	0.000
85	X	112	VAL	0	0.006	0.009	45.422	-0.129	-0.129	0.000	0.000	0.000	0.000
86	X	113	VAL	0	0.067	0.021	41.351	-0.009	-0.009	0.000	0.000	0.000	0.000
87	X	114	LYS	1	0.817	0.911	42.731	7.287	7.287	0.000	0.000	0.000	0.000
88	X	115	THR	0	0.011	0.009	45.782	0.163	0.163	0.000	0.000	0.000	0.000
89	X	116	ALA	0	0.017	0.020	48.806	-0.094	-0.094	0.000	0.000	0.000	0.000
90	X	117	LYS	1	0.752	0.880	51.067	5.703	5.703	0.000	0.000	0.000	0.000
91	X	118	PHE	0	0.053	0.032	48.572	-0.031	-0.031	0.000	0.000	0.000	0.000
92	X	119	TYR	0	0.033	0.009	52.851	0.024	0.024	0.000	0.000	0.000	0.000
93	X	120	GLY	0	0.015	0.009	56.285	-0.044	-0.044	0.000	0.000	0.000	0.000
94	X	121	GLU	-1	-0.833	-0.905	57.802	-5.400	-5.400	0.000	0.000	0.000	0.000
95	X	122	LYS	1	0.985	0.988	59.943	5.046	5.046	0.000	0.000	0.000	0.000
96	X	123	THR	0	-0.019	-0.002	62.138	-0.067	-0.067	0.000	0.000	0.000	0.000
97	X	124	THR	0	-0.024	-0.025	63.196	0.061	0.061	0.000	0.000	0.000	0.000
98	X	125	GLN	0	-0.056	-0.033	63.718	0.023	0.023	0.000	0.000	0.000	0.000
99	X	126	ARG	1	0.841	0.897	60.706	5.285	5.285	0.000	0.000	0.000	0.000
100	X	127	ASP	-1	-0.776	-0.862	64.413	-5.076	-5.076	0.000	0.000	0.000	0.000
101	X	128	LEU	0	-0.070	-0.039	59.314	-0.022	-0.022	0.000	0.000	0.000	0.000
102	X	129	THR	0	0.006	-0.028	63.280	0.069	0.069	0.000	0.000	0.000	0.000
103	X	130	GLU	-1	-0.782	-0.879	63.185	-4.861	-4.861	0.000	0.000	0.000	0.000
104	X	131	LEU	0	0.018	0.017	60.949	-0.066	-0.066	0.000	0.000	0.000	0.000
105	X	132	GLU	-1	-0.746	-0.800	59.197	-5.371	-5.371	0.000	0.000	0.000	0.000
106	X	133	ILE	0	0.008	0.017	58.239	-0.122	-0.122	0.000	0.000	0.000	0.000
107	X	134	SER	0	0.035	-0.003	58.193	-0.105	-0.105	0.000	0.000	0.000	0.000
108	X	135	SER	0	-0.033	-0.035	55.820	-0.105	-0.105	0.000	0.000	0.000	0.000
109	X	136	ILE	0	0.003	0.003	54.010	-0.151	-0.151	0.000	0.000	0.000	0.000
110	X	137	PHE	0	0.019	0.009	53.469	-0.126	-0.126	0.000	0.000	0.000	0.000
111	X	138	SER	0	0.009	0.012	53.456	-0.151	-0.151	0.000	0.000	0.000	0.000
112	X	139	HIS	0	0.030	0.028	46.866	-0.181	-0.181	0.000	0.000	0.000	0.000
113	X	140	CYS	0	0.013	-0.007	48.963	-0.177	-0.177	0.000	0.000	0.000	0.000
114	X	141	CYS	0	-0.017	0.001	49.466	-0.079	-0.079	0.000	0.000	0.000	0.000
115	X	142	SER	0	-0.037	-0.027	46.955	-0.122	-0.122	0.000	0.000	0.000	0.000
116	X	143	LEU	0	-0.008	-0.007	43.926	-0.181	-0.181	0.000	0.000	0.000	0.000
117	X	144	LEU	0	0.030	0.009	44.578	-0.185	-0.185	0.000	0.000	0.000	0.000
118	X	145	ILE	0	0.022	0.005	45.126	-0.099	-0.099	0.000	0.000	0.000	0.000
119	X	146	GLY	0	0.024	-0.007	42.081	-0.129	-0.129	0.000	0.000	0.000	0.000
120	X	147	VAL	0	-0.001	0.001	40.804	-0.219	-0.219	0.000	0.000	0.000	0.000
121	X	148	VAL	0	-0.009	0.003	41.461	-0.160	-0.160	0.000	0.000	0.000	0.000
122	X	149	ILE	0	-0.067	-0.034	40.015	-0.081	-0.081	0.000	0.000	0.000	0.000
123	X	150	GLY	0	-0.005	0.018	37.716	-0.206	-0.206	0.000	0.000	0.000	0.000
124	X	151	SER	0	-0.033	-0.022	34.979	-0.300	-0.300	0.000	0.000	0.000	0.000
125	X	152	SER	0	-0.015	-0.038	36.344	0.265	0.265	0.000	0.000	0.000	0.000
126	X	153	SER	0	-0.009	-0.015	35.273	0.135	0.135	0.000	0.000	0.000	0.000
127	X	154	LYS	1	0.941	0.957	37.537	7.885	7.885	0.000	0.000	0.000	0.000
128	X	155	ILE	0	-0.005	0.010	40.984	0.168	0.168	0.000	0.000	0.000	0.000
129	X	156	LYS	1	0.877	0.941	35.674	8.855	8.855	0.000	0.000	0.000	0.000
130	X	157	ALA	0	0.015	0.020	39.920	-0.011	-0.011	0.000	0.000	0.000	0.000
131	X	158	GLY	0	-0.011	0.013	41.849	0.172	0.172	0.000	0.000	0.000	0.000
132	X	159	ALA	0	0.038	0.005	43.615	0.095	0.095	0.000	0.000	0.000	0.000
133	X	160	GLU	-1	-0.852	-0.931	46.516	-5.979	-5.979	0.000	0.000	0.000	0.000
134	X	161	GLN	0	0.022	-0.002	47.606	0.212	0.212	0.000	0.000	0.000	0.000
135	X	162	ILE	0	0.010	0.012	44.709	0.083	0.083	0.000	0.000	0.000	0.000
136	X	163	LYS	1	0.902	0.949	49.372	5.937	5.937	0.000	0.000	0.000	0.000
137	X	164	LYS	1	0.888	0.944	51.906	6.264	6.264	0.000	0.000	0.000	0.000
138	X	165	ARG	1	0.913	0.989	50.093	6.382	6.382	0.000	0.000	0.000	0.000
139	X	166	PHE	0	0.059	0.024	53.304	0.105	0.105	0.000	0.000	0.000	0.000
140	X	167	LYS	1	0.858	0.899	55.004	5.632	5.632	0.000	0.000	0.000	0.000
141	X	168	THR	0	-0.032	-0.018	56.737	0.131	0.131	0.000	0.000	0.000	0.000
142	X	169	MET	0	-0.030	0.005	54.787	0.097	0.097	0.000	0.000	0.000	0.000
143	X	170	MET	0	-0.021	-0.008	58.622	0.119	0.119	0.000	0.000	0.000	0.000
144	X	171	ALA	0	-0.026	-0.013	61.061	0.106	0.106	0.000	0.000	0.000	0.000
145	X	172	ALA	0	0.010	0.016	61.872	0.095	0.095	0.000	0.000	0.000	0.000
146	X	173	LEU	0	-0.046	-0.019	60.693	0.079	0.079	0.000	0.000	0.000	0.000
147	X	174	ASN	0	-0.053	-0.022	64.519	0.109	0.109	0.000	0.000	0.000	0.000
148	X	175	ARG	1	0.846	0.902	64.081	4.944	4.944	0.000	0.000	0.000	0.000
149	X	176	PRO	0	0.069	0.021	63.106	-0.090	-0.090	0.000	0.000	0.000	0.000
150	X	177	SER	0	-0.005	0.000	62.672	-0.087	-0.087	0.000	0.000	0.000	0.000
151	X	178	HIS	0	0.078	0.055	61.217	-0.111	-0.111	0.000	0.000	0.000	0.000
152	X	179	GLY	0	0.007	0.007	58.668	-0.102	-0.102	0.000	0.000	0.000	0.000
153	X	180	GLU	-1	-0.801	-0.880	57.875	-5.710	-5.710	0.000	0.000	0.000	0.000
154	X	181	THR	0	-0.012	-0.021	59.079	-0.012	-0.012	0.000	0.000	0.000	0.000
155	X	182	ALA	0	-0.026	-0.001	58.131	0.004	0.004	0.000	0.000	0.000	0.000
156	X	183	THR	0	-0.015	-0.016	55.172	-0.120	-0.120	0.000	0.000	0.000	0.000
157	X	184	LEU	0	0.006	-0.005	54.911	-0.085	-0.085	0.000	0.000	0.000	0.000
158	X	185	LEU	0	0.004	0.003	51.299	-0.043	-0.043	0.000	0.000	0.000	0.000
159	X	186	GLN	0	-0.031	-0.010	50.415	-0.180	-0.180	0.000	0.000	0.000	0.000
160	X	187	MET	0	-0.027	-0.012	48.521	-0.133	-0.133	0.000	0.000	0.000	0.000
161	X	188	PHE	0	-0.013	0.003	45.129	-0.107	-0.107	0.000	0.000	0.000	0.000
162	X	189	ASN	0	0.035	0.000	43.151	-0.068	-0.068	0.000	0.000	0.000	0.000
163	X	190	PRO	0	0.025	0.010	43.952	-0.134	-0.134	0.000	0.000	0.000	0.000
164	X	191	HIS	0	0.004	0.011	37.963	-0.296	-0.296	0.000	0.000	0.000	0.000
165	X	192	GLU	-1	-0.787	-0.876	37.374	-8.264	-8.264	0.000	0.000	0.000	0.000
166	X	193	ALA	0	0.004	0.000	38.785	-0.116	-0.116	0.000	0.000	0.000	0.000
167	X	194	ILE	0	-0.048	-0.010	38.982	-0.015	-0.015	0.000	0.000	0.000	0.000
168	X	195	ASP	-1	-0.783	-0.870	34.826	-8.991	-8.991	0.000	0.000	0.000	0.000
169	X	196	TRP	0	0.014	0.005	35.972	-0.101	-0.101	0.000	0.000	0.000	0.000
170	X	197	ILE	0	0.012	0.002	37.520	-0.037	-0.037	0.000	0.000	0.000	0.000
171	X	198	ASN	0	-0.043	-0.034	36.148	0.131	0.131	0.000	0.000	0.000	0.000
172	X	199	GLY	0	0.000	0.017	34.312	-0.173	-0.173	0.000	0.000	0.000	0.000
173	X	200	GLN	0	-0.048	-0.014	35.088	-0.073	-0.073	0.000	0.000	0.000	0.000
174	X	201	PRO	0	0.013	0.005	36.529	0.058	0.058	0.000	0.000	0.000	0.000
175	X	202	TRP	0	0.006	0.007	37.876	0.086	0.086	0.000	0.000	0.000	0.000
176	X	203	VAL	0	0.000	-0.002	38.283	0.248	0.248	0.000	0.000	0.000	0.000
177	X	204	GLY	0	0.025	0.012	40.780	0.145	0.145	0.000	0.000	0.000	0.000
178	X	205	SER	0	0.014	-0.004	42.215	0.123	0.123	0.000	0.000	0.000	0.000
179	X	206	PHE	0	0.013	0.013	44.494	0.165	0.165	0.000	0.000	0.000	0.000
180	X	207	VAL	0	0.044	0.029	43.583	0.189	0.189	0.000	0.000	0.000	0.000
181	X	208	LEU	0	0.028	0.006	46.221	0.143	0.143	0.000	0.000	0.000	0.000
182	X	209	SER	0	-0.053	-0.017	48.101	0.183	0.183	0.000	0.000	0.000	0.000
183	X	210	LEU	0	0.006	0.012	48.606	0.154	0.154	0.000	0.000	0.000	0.000
184	X	211	LEU	0	-0.021	-0.022	47.566	0.114	0.114	0.000	0.000	0.000	0.000
185	X	212	THR	0	-0.048	-0.045	51.694	0.132	0.132	0.000	0.000	0.000	0.000
186	X	213	THR	0	-0.043	-0.016	53.983	0.125	0.125	0.000	0.000	0.000	0.000
187	X	214	ASP	-1	-0.923	-0.958	56.202	-5.301	-5.301	0.000	0.000	0.000	0.000
188	X	215	PHE	0	-0.045	-0.035	54.593	-0.032	-0.032	0.000	0.000	0.000	0.000
189	X	216	GLU	-1	-0.883	-0.927	60.516	-5.031	-5.031	0.000	0.000	0.000	0.000
190	X	217	SER	0	-0.050	-0.046	62.051	-0.081	-0.081	0.000	0.000	0.000	0.000
191	X	218	PRO	0	-0.046	-0.030	61.113	0.055	0.055	0.000	0.000	0.000	0.000
192	X	219	GLY	0	0.030	0.005	58.386	-0.092	-0.092	0.000	0.000	0.000	0.000
193	X	220	LYS	1	0.858	0.914	57.964	5.206	5.206	0.000	0.000	0.000	0.000
194	X	221	GLU	-1	-0.739	-0.867	58.741	-5.261	-5.261	0.000	0.000	0.000	0.000
195	X	222	PHE	0	-0.030	-0.040	51.962	-0.104	-0.104	0.000	0.000	0.000	0.000
196	X	223	MET	0	-0.010	-0.003	52.371	-0.187	-0.187	0.000	0.000	0.000	0.000
197	X	224	ASP	-1	-0.810	-0.874	54.319	-5.567	-5.567	0.000	0.000	0.000	0.000
198	X	225	GLN	0	-0.033	-0.026	53.217	-0.168	-0.168	0.000	0.000	0.000	0.000
199	X	226	ILE	0	-0.007	0.001	48.851	-0.132	-0.132	0.000	0.000	0.000	0.000
200	X	227	LYS	1	0.897	0.953	49.810	5.727	5.727	0.000	0.000	0.000	0.000
201	X	228	LEU	0	-0.022	-0.014	51.000	-0.094	-0.094	0.000	0.000	0.000	0.000
202	X	229	VAL	0	-0.091	-0.041	46.252	-0.058	-0.058	0.000	0.000	0.000	0.000
203	X	230	ALA	0	0.028	0.003	46.026	-0.170	-0.170	0.000	0.000	0.000	0.000
204	X	231	SER	0	0.013	0.016	46.205	-0.084	-0.084	0.000	0.000	0.000	0.000
205	X	232	TYR	0	-0.016	-0.024	44.384	-0.038	-0.038	0.000	0.000	0.000	0.000
206	X	233	ALA	0	-0.005	0.015	42.637	-0.215	-0.215	0.000	0.000	0.000	0.000
207	X	234	GLN	0	-0.037	-0.036	36.444	0.092	0.092	0.000	0.000	0.000	0.000
208	X	235	MET	0	-0.012	0.034	38.654	-0.124	-0.124	0.000	0.000	0.000	0.000
209	X	236	THR	0	0.024	0.006	37.157	0.044	0.044	0.000	0.000	0.000	0.000
210	X	237	THR	0	-0.003	0.016	35.943	-0.067	-0.067	0.000	0.000	0.000	0.000
211	X	238	TYR	0	0.078	0.048	38.231	0.130	0.130	0.000	0.000	0.000	0.000
212	X	239	THR	0	0.038	0.010	41.563	0.095	0.095	0.000	0.000	0.000	0.000
213	X	240	THR	0	0.005	-0.005	39.242	0.096	0.096	0.000	0.000	0.000	0.000
214	X	241	ILE	0	-0.014	-0.007	37.944	0.052	0.052	0.000	0.000	0.000	0.000
215	X	242	LYS	1	0.899	0.950	41.977	6.797	6.797	0.000	0.000	0.000	0.000
216	X	243	GLU	-1	-0.791	-0.878	43.698	-7.312	-7.312	0.000	0.000	0.000	0.000
217	X	244	TYR	0	0.008	-0.025	41.888	0.069	0.069	0.000	0.000	0.000	0.000
218	X	245	LEU	0	-0.030	-0.034	44.595	0.123	0.123	0.000	0.000	0.000	0.000
219	X	246	ALA	0	-0.051	-0.007	46.877	0.148	0.148	0.000	0.000	0.000	0.000
220	X	247	GLU	-1	-0.894	-0.951	48.442	-6.401	-6.401	0.000	0.000	0.000	0.000
221	X	248	CYS	0	-0.094	-0.004	44.705	0.022	0.022	0.000	0.000	0.000	0.000
222	X	249	MET	0	0.076	0.039	47.531	0.101	0.101	0.000	0.000	0.000	0.000
223	X	250	ASP	-1	-0.726	-0.847	44.352	-7.266	-7.266	0.000	0.000	0.000	0.000
224	X	251	ALA	0	0.047	0.018	46.040	-0.048	-0.048	0.000	0.000	0.000	0.000
225	X	252	THR	0	-0.102	-0.061	40.796	-0.130	-0.130	0.000	0.000	0.000	0.000
226	X	253	LEU	0	0.014	0.014	42.101	-0.167	-0.167	0.000	0.000	0.000	0.000
227	X	254	THR	0	-0.046	-0.044	44.539	0.041	0.041	0.000	0.000	0.000	0.000
228	X	255	ILE	0	-0.041	-0.011	38.268	-0.028	-0.028	0.000	0.000	0.000	0.000
229	X	256	PRO	0	0.022	0.010	40.592	-0.077	-0.077	0.000	0.000	0.000	0.000
230	X	257	VAL	0	0.016	0.003	35.579	0.063	0.063	0.000	0.000	0.000	0.000
231	X	258	VAL	0	-0.019	0.002	38.080	-0.124	-0.124	0.000	0.000	0.000	0.000
232	X	259	ALA	0	0.034	0.008	39.801	0.065	0.065	0.000	0.000	0.000	0.000
233	X	260	TYR	0	-0.039	-0.028	40.037	0.091	0.091	0.000	0.000	0.000	0.000
234	X	261	GLU	-1	-0.699	-0.843	35.698	-8.859	-8.859	0.000	0.000	0.000	0.000
235	X	262	ILE	0	-0.026	-0.003	40.574	0.041	0.041	0.000	0.000	0.000	0.000
236	X	263	ARG	1	0.875	0.921	42.957	7.303	7.303	0.000	0.000	0.000	0.000
237	X	264	ASP	-1	-0.805	-0.873	41.322	-7.465	-7.465	0.000	0.000	0.000	0.000
238	X	265	PHE	0	0.010	0.000	40.534	0.019	0.019	0.000	0.000	0.000	0.000
239	X	266	LEU	0	-0.041	-0.011	42.726	0.080	0.080	0.000	0.000	0.000	0.000
240	X	267	GLU	-1	-0.833	-0.908	45.787	-6.662	-6.662	0.000	0.000	0.000	0.000
241	X	268	VAL	0	-0.043	-0.016	41.129	0.077	0.077	0.000	0.000	0.000	0.000
242	X	269	SER	0	-0.032	-0.036	44.423	0.026	0.026	0.000	0.000	0.000	0.000
243	X	270	ALA	0	-0.046	-0.014	46.044	0.090	0.090	0.000	0.000	0.000	0.000
244	X	271	LYS	1	0.903	0.932	46.001	6.923	6.923	0.000	0.000	0.000	0.000
245	X	272	LEU	0	0.002	-0.005	42.177	0.019	0.019	0.000	0.000	0.000	0.000
246	X	273	LYS	1	0.853	0.928	46.876	6.598	6.598	0.000	0.000	0.000	0.000
247	X	274	GLU	-1	-0.957	-0.970	50.100	-5.938	-5.938	0.000	0.000	0.000	0.000
248	X	275	ASP	-1	-0.900	-0.943	48.231	-6.611	-6.611	0.000	0.000	0.000	0.000
249	X	276	HIS	1	0.747	0.848	44.824	6.872	6.872	0.000	0.000	0.000	0.000
250	X	277	ALA	0	0.085	0.048	50.184	0.008	0.008	0.000	0.000	0.000	0.000
251	X	278	ASP	-1	-0.894	-0.946	51.778	-5.905	-5.905	0.000	0.000	0.000	0.000
252	X	279	LEU	0	-0.004	-0.013	48.794	-0.070	-0.070	0.000	0.000	0.000	0.000
253	X	280	PHE	0	-0.013	-0.004	45.295	-0.197	-0.197	0.000	0.000	0.000	0.000
254	X	281	PRO	0	-0.026	-0.027	46.503	-0.184	-0.184	0.000	0.000	0.000	0.000
255	X	282	PHE	0	0.018	0.010	46.082	-0.092	-0.092	0.000	0.000	0.000	0.000
256	X	283	LEU	0	0.004	0.007	42.574	-0.119	-0.119	0.000	0.000	0.000	0.000
257	X	284	GLY	0	0.003	-0.010	39.966	-0.162	-0.162	0.000	0.000	0.000	0.000
258	X	285	ALA	0	0.026	0.025	40.482	-0.136	-0.136	0.000	0.000	0.000	0.000
259	X	286	ILE	0	-0.023	-0.005	42.583	-0.054	-0.054	0.000	0.000	0.000	0.000
260	X	287	ARG	1	0.777	0.879	37.868	8.078	8.078	0.000	0.000	0.000	0.000
261	X	288	HIS	0	0.078	0.048	39.337	-0.256	-0.256	0.000	0.000	0.000	0.000
262	X	289	PRO	0	0.030	0.004	37.456	-0.133	-0.133	0.000	0.000	0.000	0.000
263	X	290	ASP	-1	-0.753	-0.862	37.684	-7.804	-7.804	0.000	0.000	0.000	0.000
264	X	291	ALA	0	-0.004	0.004	38.126	0.003	0.003	0.000	0.000	0.000	0.000
265	X	292	ILE	0	-0.006	-0.006	31.620	-0.120	-0.120	0.000	0.000	0.000	0.000
266	X	293	LYS	1	0.846	0.924	35.478	7.728	7.728	0.000	0.000	0.000	0.000
267	X	294	LEU	0	-0.004	0.000	37.976	0.133	0.133	0.000	0.000	0.000	0.000
268	X	295	ALA	0	0.015	0.023	33.485	-0.004	-0.004	0.000	0.000	0.000	0.000
269	X	296	PRO	0	-0.002	-0.026	31.287	-0.031	-0.031	0.000	0.000	0.000	0.000
270	X	297	ARG	1	0.831	0.902	26.896	10.945	10.945	0.000	0.000	0.000	0.000
271	X	298	SER	0	-0.002	0.001	31.195	-0.138	-0.138	0.000	0.000	0.000	0.000
272	X	299	PHE	0	0.020	0.015	34.616	0.185	0.185	0.000	0.000	0.000	0.000
273	X	300	PRO	0	0.043	0.046	31.034	0.013	0.013	0.000	0.000	0.000	0.000
274	X	301	ASN	0	0.042	0.001	32.908	-0.260	-0.260	0.000	0.000	0.000	0.000
275	X	302	LEU	0	0.031	0.012	34.855	0.072	0.072	0.000	0.000	0.000	0.000
276	X	303	ALA	0	0.019	0.014	34.134	0.102	0.102	0.000	0.000	0.000	0.000
277	X	304	SER	0	-0.070	-0.052	32.286	-0.165	-0.165	0.000	0.000	0.000	0.000
278	X	305	ALA	0	-0.033	-0.020	34.172	-0.010	-0.010	0.000	0.000	0.000	0.000
279	X	306	ALA	0	0.038	0.030	37.662	0.106	0.106	0.000	0.000	0.000	0.000
280	X	307	PHE	0	0.001	-0.009	33.423	0.041	0.041	0.000	0.000	0.000	0.000
281	X	308	TYR	0	-0.085	-0.053	34.474	-0.004	-0.004	0.000	0.000	0.000	0.000
282	X	309	TRP	0	-0.003	-0.010	36.893	-0.082	-0.082	0.000	0.000	0.000	0.000
283	X	310	SER	0	0.045	0.014	39.698	0.033	0.033	0.000	0.000	0.000	0.000
284	X	311	LYS	1	0.847	0.917	32.974	9.489	9.489	0.000	0.000	0.000	0.000
285	X	312	LYS	1	0.849	0.925	37.596	8.279	8.279	0.000	0.000	0.000	0.000
286	X	313	GLU	-1	-0.717	-0.800	41.086	-6.881	-6.881	0.000	0.000	0.000	0.000
287	X	314	ASN	0	-0.133	-0.065	41.384	0.060	0.060	0.000	0.000	0.000	0.000
288	X	323	SER	0	0.019	-0.002	26.648	0.086	0.086	0.000	0.000	0.000	0.000
289	X	324	THR	0	-0.006	-0.009	28.465	0.000	0.000	0.000	0.000	0.000	0.000
290	X	325	ILE	0	-0.060	-0.022	28.490	0.180	0.180	0.000	0.000	0.000	0.000
291	X	326	GLN	0	0.042	0.029	27.954	-0.618	-0.618	0.000	0.000	0.000	0.000
292	X	327	PRO	0	-0.014	-0.020	24.194	-0.019	-0.019	0.000	0.000	0.000	0.000
293	X	328	GLY	0	0.035	0.020	26.042	0.226	0.226	0.000	0.000	0.000	0.000
294	X	329	ALA	0	-0.061	-0.010	28.175	0.325	0.325	0.000	0.000	0.000	0.000
295	X	330	SER	0	-0.027	-0.021	28.934	-0.284	-0.284	0.000	0.000	0.000	0.000
296	X	331	VAL	0	0.000	0.021	31.137	0.060	0.060	0.000	0.000	0.000	0.000
297	X	332	LYS	1	0.902	0.922	27.567	10.748	10.748	0.000	0.000	0.000	0.000
298	X	333	GLU	-1	-0.729	-0.851	29.384	-10.350	-10.350	0.000	0.000	0.000	0.000
299	X	334	THR	0	0.000	0.002	33.120	0.332	0.332	0.000	0.000	0.000	0.000
300	X	335	GLN	0	-0.011	-0.013	35.507	0.069	0.069	0.000	0.000	0.000	0.000
301	X	336	LEU	0	0.045	0.017	34.861	0.257	0.257	0.000	0.000	0.000	0.000
302	X	337	ALA	0	-0.006	-0.002	37.732	0.225	0.225	0.000	0.000	0.000	0.000
303	X	338	ARG	1	0.923	0.963	37.442	8.362	8.362	0.000	0.000	0.000	0.000
304	X	339	TYR	0	-0.033	-0.034	41.154	0.119	0.119	0.000	0.000	0.000	0.000
305	X	340	ARG	1	0.807	0.876	41.659	7.399	7.399	0.000	0.000	0.000	0.000
306	X	341	ARG	1	0.881	0.943	43.807	7.171	7.171	0.000	0.000	0.000	0.000
307	X	342	ARG	1	0.902	0.969	44.953	7.110	7.110	0.000	0.000	0.000	0.000
308	X	343	GLU	-1	-0.850	-0.918	48.082	-6.135	-6.135	0.000	0.000	0.000	0.000
309	X	344	ILE	0	-0.106	-0.045	49.357	-0.021	-0.021	0.000	0.000	0.000	0.000
310	X	345	SER	0	0.042	0.023	51.935	0.040	0.040	0.000	0.000	0.000	0.000
311	X	346	ARG	1	0.794	0.863	49.127	6.253	6.253	0.000	0.000	0.000	0.000
312	X	347	GLY	0	0.004	0.009	55.894	0.035	0.035	0.000	0.000	0.000	0.000
313	X	348	GLU	-1	-0.885	-0.948	59.696	-5.030	-5.030	0.000	0.000	0.000	0.000
314	X	349	ASP	-1	-0.959	-0.973	62.176	-5.164	-5.164	0.000	0.000	0.000	0.000
315	X	350	GLY	0	-0.035	-0.023	65.250	0.088	0.088	0.000	0.000	0.000	0.000
316	X	351	ALA	0	-0.042	-0.016	67.532	-0.012	-0.012	0.000	0.000	0.000	0.000
317	X	352	GLU	-1	-0.924	-0.951	68.444	-4.411	-4.411	0.000	0.000	0.000	0.000
318	X	353	LEU	0	-0.032	-0.010	68.172	-0.029	-0.029	0.000	0.000	0.000	0.000
319	X	354	SER	0	0.043	0.016	71.933	0.065	0.065	0.000	0.000	0.000	0.000
320	X	355	GLY	0	0.026	-0.003	74.814	-0.015	-0.015	0.000	0.000	0.000	0.000
321	X	356	GLU	-1	-0.951	-0.972	75.195	-4.278	-4.278	0.000	0.000	0.000	0.000
322	X	357	ILE	0	0.047	0.021	69.829	-0.015	-0.015	0.000	0.000	0.000	0.000
323	X	358	SER	0	0.066	0.019	72.629	-0.056	-0.056	0.000	0.000	0.000	0.000
324	X	359	ALA	0	-0.087	-0.045	74.158	0.021	0.021	0.000	0.000	0.000	0.000
325	X	360	ILE	0	0.041	0.007	70.959	0.003	0.003	0.000	0.000	0.000	0.000
326	X	361	MET	0	-0.023	-0.006	67.623	-0.054	-0.054	0.000	0.000	0.000	0.000
327	X	362	LYS	1	0.945	0.976	71.052	4.206	4.206	0.000	0.000	0.000	0.000
328	X	363	MET	0	-0.079	-0.025	73.112	0.023	0.023	0.000	0.000	0.000	0.000
329	X	364	ILE	0	-0.039	-0.014	66.612	-0.015	-0.015	0.000	0.000	0.000	0.000
330	X	365	GLY	0	-0.019	-0.003	68.666	-0.065	-0.065	0.000	0.000	0.000	0.000
331	X	366	VAL	0	-0.026	-0.005	66.537	-0.015	-0.015	0.000	0.000	0.000	0.000
332	X	367	THR	0	-0.018	-0.028	69.324	0.040	0.040	0.000	0.000	0.000	0.000
333	X	368	GLY	0	0.009	0.006	69.754	0.077	0.077	0.000	0.000	0.000	0.000
334	X	369	LEU	0	0.018	0.024	65.484	-0.079	-0.079	0.000	0.000	0.000	0.000
335	X	370	ASN	0	-0.025	-0.005	63.144	0.061	0.061	0.000	0.000	0.000	0.000

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