FMO DATABASE

FMODB ID: 379YL

Calculation Name: 5XE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XE7

Chain ID: A

ChEMBL ID:

UniProt ID: L0TCG5

Base Structure: X-ray

Registration Date: 2023-09-26

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3486443.111345
FMO2-HF: Nuclear repulsion	3382555.781969
FMO2-HF: Total energy	-103887.329376
FMO2-MP2: Total energy	-104193.286547

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
92.558	91.821	14.301	-6.993	-6.571	-0.046

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.989

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	SER	0	-0.027	-0.017	2.264	-8.163	-5.566	0.548	-1.357	-1.788	0.006
4	A	5	GLU	-1	-0.849	-0.915	1.839	25.308	21.609	13.753	-5.529	-4.525	-0.052
5	A	6	PHE	0	0.012	0.019	4.156	-2.500	-2.135	0.000	-0.107	-0.258	0.000
6	A	7	GLU	-1	-0.752	-0.856	5.977	20.896	20.896	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.011	-0.002	7.724	-2.781	-2.781	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.035	0.001	8.885	-2.345	-2.345	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.925	0.939	10.089	-23.935	-23.935	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.045	-0.039	11.813	-2.363	-2.363	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.021	0.026	13.433	-0.772	-0.772	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.000	-0.005	13.033	-1.199	-1.199	0.000	0.000	0.000	0.000
13	A	14	MET	0	0.028	0.008	15.698	-0.932	-0.932	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.027	-0.011	17.863	-1.199	-1.199	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.037	-0.009	18.980	-0.777	-0.777	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.021	0.009	20.059	-0.657	-0.657	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.036	-0.043	21.821	-0.579	-0.579	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.845	0.904	21.898	-12.663	-12.663	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.035	-0.007	22.783	-0.517	-0.517	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.027	-0.010	25.579	-0.537	-0.537	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.031	-0.007	28.182	-0.185	-0.185	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.035	-0.041	27.308	-0.355	-0.355	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.016	-0.004	21.598	0.319	0.319	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.042	0.027	22.535	0.557	0.557	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.761	-0.853	23.517	11.162	11.162	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.029	-0.016	20.751	0.241	0.241	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.947	-0.981	18.337	16.237	16.237	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.900	-0.952	19.132	13.352	13.352	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.078	-0.036	20.384	0.323	0.323	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.017	-0.030	14.754	0.456	0.456	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.042	-0.012	15.689	1.127	1.127	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.817	-0.912	16.600	14.185	14.185	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.036	-0.013	15.243	0.092	0.092	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.020	-0.015	8.602	1.317	1.317	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.008	0.002	13.585	0.381	0.381	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.808	0.901	16.547	-14.405	-14.405	0.000	0.000	0.000	0.000
37	A	38	TRP	0	-0.026	-0.018	8.053	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	39	DAS	-1	-0.948	-0.977	14.103	19.525	19.525	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.069	-0.004	15.565	-0.995	-0.995	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.054	-0.059	15.086	-0.932	-0.932	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.853	-0.920	9.699	27.910	27.910	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.004	0.006	12.516	0.143	0.143	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.013	-0.017	13.251	0.460	0.460	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.028	-0.009	14.488	0.035	0.035	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.015	0.004	13.176	-0.642	-0.642	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.794	-0.898	12.887	18.081	18.081	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.030	0.015	9.564	-1.020	-1.020	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.862	0.926	9.833	-20.050	-20.050	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.022	0.018	13.693	-0.688	-0.688	0.000	0.000	0.000	0.000
50	A	51	TRP	0	-0.018	-0.003	15.177	-1.159	-1.159	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.061	0.029	12.523	-0.785	-0.785	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.022	-0.024	16.512	-0.736	-0.736	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.059	-0.014	18.533	-0.863	-0.863	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.027	-0.004	18.772	-0.670	-0.670	0.000	0.000	0.000	0.000
55	A	56	VAL	0	0.036	0.008	17.677	-0.506	-0.506	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.015	-0.038	20.721	-0.614	-0.614	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.863	0.926	23.658	-12.083	-12.083	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.015	0.011	21.032	-0.409	-0.409	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.004	-0.001	24.569	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.051	-0.040	26.029	-0.362	-0.362	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.978	-0.975	27.513	10.215	10.215	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.891	0.953	26.471	-11.438	-11.438	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.146	-0.061	29.401	-0.692	-0.692	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.798	-0.906	35.337	8.606	8.606	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.060	-0.047	37.976	-0.093	-0.093	0.000	0.000	0.000	0.000
66	A	74	TYR	0	-0.005	0.010	40.341	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	75	THR	0	-0.065	-0.057	43.101	-0.156	-0.156	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.017	0.006	43.336	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.105	-0.080	42.576	0.037	0.037	0.000	0.000	0.000	0.000
70	A	78	TRP	0	0.026	0.009	32.227	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.068	-0.038	36.359	-0.118	-0.118	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.007	0.021	31.240	0.076	0.076	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.710	-0.844	27.267	11.105	11.105	0.000	0.000	0.000	0.000
74	A	82	PRO	0	-0.055	-0.005	29.163	0.226	0.226	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.001	0.003	23.517	0.202	0.202	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.071	-0.041	26.517	-0.330	-0.330	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.004	0.004	22.909	0.346	0.346	0.000	0.000	0.000	0.000
78	A	86	GLY	0	0.031	0.014	25.120	-0.568	-0.568	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.048	-0.039	25.777	0.093	0.093	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.861	-0.906	22.931	12.886	12.886	0.000	0.000	0.000	0.000
81	A	89	ALA	0	-0.042	-0.025	22.256	0.347	0.347	0.000	0.000	0.000	0.000
82	A	90	THR	0	-0.053	-0.051	18.721	0.658	0.658	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.820	-0.905	18.211	14.575	14.575	0.000	0.000	0.000	0.000
84	A	92	PRO	0	-0.012	-0.006	15.593	0.148	0.148	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.004	-0.005	17.007	0.219	0.219	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.032	0.021	19.538	-0.564	-0.564	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.012	0.000	16.208	-0.551	-0.551	0.000	0.000	0.000	0.000
88	A	96	VAL	0	-0.042	-0.019	18.167	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	97	VAL	0	-0.008	-0.016	20.364	-0.509	-0.509	0.000	0.000	0.000	0.000
90	A	98	ALA	0	-0.017	0.016	20.278	-0.515	-0.515	0.000	0.000	0.000	0.000
91	A	99	ALA	0	-0.022	-0.015	22.422	0.014	0.014	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.833	-0.898	24.257	9.041	9.041	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.836	-0.917	25.928	10.780	10.780	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.011	0.009	24.974	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.757	0.852	27.089	-9.112	-9.112	0.000	0.000	0.000	0.000
96	A	104	PHE	0	0.039	-0.004	29.913	-0.218	-0.218	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.017	-0.014	32.438	-0.147	-0.147	0.000	0.000	0.000	0.000
98	A	106	ALA	0	0.000	0.008	31.140	-0.224	-0.224	0.000	0.000	0.000	0.000
99	A	107	MET	0	0.025	0.020	28.258	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	108	VAL	0	-0.003	0.002	32.101	-0.106	-0.106	0.000	0.000	0.000	0.000
101	A	109	VAL	0	-0.048	-0.007	35.491	-0.260	-0.260	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.049	-0.008	29.447	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	111	GLU	-1	-0.679	-0.823	32.215	9.078	9.078	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.793	0.888	34.716	-8.051	-8.051	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.100	-0.034	37.493	-0.297	-0.297	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.873	0.940	33.227	-8.883	-8.883	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.018	0.023	34.449	0.264	0.264	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.770	-0.885	34.330	8.288	8.288	0.000	0.000	0.000	0.000
109	A	117	GLN	0	-0.112	-0.085	33.598	0.263	0.263	0.000	0.000	0.000	0.000
110	A	118	ARG	1	0.784	0.899	29.829	-9.533	-9.533	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.075	0.042	27.201	0.162	0.162	0.000	0.000	0.000	0.000
112	A	120	ALA	0	0.010	-0.011	28.477	0.191	0.191	0.000	0.000	0.000	0.000
113	A	121	PHE	0	-0.005	-0.010	30.486	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.029	0.015	25.346	0.064	0.064	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.022	0.011	23.116	0.220	0.220	0.000	0.000	0.000	0.000
116	A	124	HIS	0	-0.093	-0.047	25.102	-0.080	-0.080	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.966	-0.995	27.420	9.309	9.309	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.026	0.024	25.930	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	127	PHE	0	-0.070	-0.041	19.438	0.407	0.407	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.036	-0.001	22.217	0.335	0.335	0.000	0.000	0.000	0.000
121	A	129	VAL	0	0.021	0.016	21.829	0.041	0.041	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.016	0.002	24.137	-0.546	-0.546	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.051	-0.011	27.140	0.008	0.008	0.000	0.000	0.000	0.000
124	A	132	ALA	0	-0.013	0.006	28.237	-0.175	-0.175	0.000	0.000	0.000	0.000
125	A	133	GLU	-1	-0.765	-0.898	23.191	10.907	10.907	0.000	0.000	0.000	0.000
126	A	134	VAL	0	-0.035	-0.013	25.839	0.074	0.074	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.032	-0.031	27.637	-0.129	-0.129	0.000	0.000	0.000	0.000
128	A	136	GLU	-1	-0.920	-0.944	24.779	11.046	11.046	0.000	0.000	0.000	0.000
129	A	137	VAL	0	-0.069	-0.026	24.287	0.078	0.078	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.054	-0.006	27.319	-0.159	-0.159	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.017	0.020	30.934	-0.205	-0.205	0.000	0.000	0.000	0.000
132	A	140	THR	0	-0.045	-0.037	32.448	-0.386	-0.386	0.000	0.000	0.000	0.000
133	A	141	SER	0	0.012	0.009	33.686	0.180	0.180	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.697	-0.834	33.145	8.182	8.182	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.009	0.005	34.144	0.026	0.026	0.000	0.000	0.000	0.000
136	A	144	ALA	0	-0.055	-0.022	36.851	-0.111	-0.111	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.079	0.045	31.916	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	146	ARG	1	0.813	0.883	34.048	-8.112	-8.112	0.000	0.000	0.000	0.000
139	A	147	GLN	0	-0.031	-0.015	35.343	-0.184	-0.184	0.000	0.000	0.000	0.000
140	A	148	LEU	0	-0.004	0.004	33.878	-0.165	-0.165	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.091	0.042	33.058	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	150	SER	0	-0.045	-0.029	34.938	-0.113	-0.113	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.846	0.912	38.285	-7.358	-7.358	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.057	0.033	35.187	-0.116	-0.116	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.930	0.963	36.097	-7.660	-7.660	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.904	0.953	37.509	-6.776	-6.776	0.000	0.000	0.000	0.000
147	A	155	ALA	0	-0.006	0.007	39.047	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	156	VAL	0	0.028	0.028	36.726	0.023	0.023	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.088	-0.035	39.640	-0.228	-0.228	0.000	0.000	0.000	0.000
150	A	168	ASP	-1	-0.786	-0.876	36.713	7.527	7.527	0.000	0.000	0.000	0.000
151	A	169	PRO	0	0.018	0.005	34.854	0.142	0.142	0.000	0.000	0.000	0.000
152	A	170	ALA	0	0.032	0.013	35.909	0.078	0.078	0.000	0.000	0.000	0.000
153	A	171	HIS	0	-0.021	-0.006	34.244	-0.291	-0.291	0.000	0.000	0.000	0.000
154	A	172	ASN	0	0.074	0.014	32.073	-0.037	-0.037	0.000	0.000	0.000	0.000
155	A	173	GLU	-1	-0.846	-0.881	36.293	7.029	7.029	0.000	0.000	0.000	0.000
156	A	174	VAL	0	-0.032	-0.021	39.839	-0.171	-0.171	0.000	0.000	0.000	0.000
157	A	175	VAL	0	0.021	0.010	36.864	-0.161	-0.161	0.000	0.000	0.000	0.000
158	A	176	GLY	0	0.002	0.003	39.283	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.810	0.881	40.320	-6.955	-6.955	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.009	-0.005	42.579	-0.145	-0.145	0.000	0.000	0.000	0.000
161	A	179	MET	0	-0.038	-0.020	39.169	-0.137	-0.137	0.000	0.000	0.000	0.000
162	A	180	ALA	0	-0.007	0.009	42.889	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	181	ALA	0	0.017	-0.001	45.461	-0.133	-0.133	0.000	0.000	0.000	0.000
164	A	182	MET	0	-0.020	-0.018	46.297	-0.127	-0.127	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.010	-0.001	47.293	-0.103	-0.103	0.000	0.000	0.000	0.000
166	A	184	ALA	0	-0.040	-0.013	49.261	-0.096	-0.096	0.000	0.000	0.000	0.000
167	A	185	GLY	0	-0.021	-0.004	51.863	-0.132	-0.132	0.000	0.000	0.000	0.000
168	A	186	ASP	-1	-0.853	-0.895	51.988	5.732	5.732	0.000	0.000	0.000	0.000
169	A	187	LEU	0	0.002	-0.018	52.583	0.092	0.092	0.000	0.000	0.000	0.000
170	A	188	ASP	-1	-0.908	-0.941	54.112	5.460	5.460	0.000	0.000	0.000	0.000
171	A	189	THR	0	-0.058	-0.067	50.587	0.089	0.089	0.000	0.000	0.000	0.000
172	A	190	VAL	0	-0.005	-0.005	48.762	0.107	0.107	0.000	0.000	0.000	0.000
173	A	191	VAL	0	-0.025	-0.026	49.915	0.080	0.080	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.037	-0.011	51.716	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.027	-0.005	45.707	0.069	0.069	0.000	0.000	0.000	0.000
176	A	194	LEU	0	-0.042	-0.005	46.593	0.189	0.189	0.000	0.000	0.000	0.000
177	A	195	HIS	0	0.074	0.047	46.573	-0.140	-0.140	0.000	0.000	0.000	0.000
178	A	196	PRO	0	0.018	-0.002	48.569	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	197	ASP	-1	-0.891	-0.945	49.236	5.918	5.918	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.014	0.028	45.201	0.132	0.132	0.000	0.000	0.000	0.000
181	A	199	THR	0	-0.034	-0.023	44.062	-0.162	-0.162	0.000	0.000	0.000	0.000
182	A	200	PHE	0	0.022	0.012	44.244	0.124	0.124	0.000	0.000	0.000	0.000
183	A	201	THR	0	-0.003	-0.014	41.743	-0.228	-0.228	0.000	0.000	0.000	0.000
184	A	202	GLY	0	0.030	0.010	40.857	0.153	0.153	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.770	-0.882	36.832	8.344	8.344	0.000	0.000	0.000	0.000
186	A	204	SER	0	-0.020	0.000	39.590	-0.046	-0.046	0.000	0.000	0.000	0.000
187	A	205	ASN	0	-0.015	0.020	37.980	-0.271	-0.271	0.000	0.000	0.000	0.000
188	A	206	GLY	0	-0.003	0.000	39.497	0.074	0.074	0.000	0.000	0.000	0.000
189	A	207	LYS	1	0.797	0.907	38.106	-8.402	-8.402	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.022	0.000	42.138	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	209	PRO	0	-0.056	-0.031	44.001	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	210	THR	0	0.069	0.042	42.085	0.067	0.067	0.000	0.000	0.000	0.000
193	A	211	ALA	0	-0.031	-0.002	44.954	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	212	VAL	0	0.003	-0.006	45.516	0.046	0.046	0.000	0.000	0.000	0.000
195	A	213	ARG	1	0.901	0.966	46.432	-6.220	-6.220	0.000	0.000	0.000	0.000
196	A	214	ALA	0	0.042	0.032	45.490	-0.075	-0.075	0.000	0.000	0.000	0.000
197	A	215	VAL	0	-0.046	-0.018	47.094	-0.204	-0.204	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.869	0.913	47.804	-6.338	-6.338	0.000	0.000	0.000	0.000
199	A	217	GLY	0	0.053	0.028	50.062	-0.145	-0.145	0.000	0.000	0.000	0.000
200	A	218	SER	0	-0.034	-0.011	50.898	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	219	ASP	-1	-0.770	-0.881	51.937	5.616	5.616	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.813	0.892	53.695	-5.699	-5.699	0.000	0.000	0.000	0.000
203	A	221	VAL	0	0.012	0.005	47.531	0.014	0.014	0.000	0.000	0.000	0.000
204	A	222	VAL	0	0.048	0.018	50.783	0.052	0.052	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.860	0.932	52.419	-5.582	-5.582	0.000	0.000	0.000	0.000
206	A	224	PHE	0	0.003	0.006	46.660	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.037	0.012	47.332	0.040	0.040	0.000	0.000	0.000	0.000
208	A	226	LEU	0	0.001	0.000	50.154	0.015	0.015	0.000	0.000	0.000	0.000
209	A	227	GLY	0	0.020	0.016	53.222	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	228	LEU	0	-0.044	-0.021	46.046	0.015	0.015	0.000	0.000	0.000	0.000
211	A	229	VAL	0	0.031	0.011	49.867	0.027	0.027	0.000	0.000	0.000	0.000
212	A	230	GLN	0	-0.028	-0.005	51.122	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	231	ARG	1	0.870	0.950	49.525	-6.410	-6.410	0.000	0.000	0.000	0.000
214	A	232	TYR	0	-0.007	-0.026	46.980	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	233	GLY	0	0.061	0.047	49.883	0.050	0.050	0.000	0.000	0.000	0.000
216	A	234	PRO	0	0.015	-0.005	49.838	0.134	0.134	0.000	0.000	0.000	0.000
217	A	235	GLY	0	-0.008	-0.009	47.842	0.114	0.114	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.009	-0.012	44.878	0.184	0.184	0.000	0.000	0.000	0.000
219	A	237	PHE	0	0.034	0.004	43.662	0.165	0.165	0.000	0.000	0.000	0.000
220	A	238	GLY	0	0.003	0.012	42.580	0.157	0.157	0.000	0.000	0.000	0.000
221	A	239	ALA	0	-0.018	-0.002	41.035	0.178	0.178	0.000	0.000	0.000	0.000
222	A	240	ASN	0	-0.016	-0.003	38.921	0.304	0.304	0.000	0.000	0.000	0.000
223	A	241	GLN	0	0.009	0.010	34.161	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	242	LEU	0	0.002	0.002	34.065	0.040	0.040	0.000	0.000	0.000	0.000
225	A	243	ALA	0	-0.001	-0.011	30.238	0.204	0.204	0.000	0.000	0.000	0.000
226	A	244	LEU	0	-0.010	0.008	25.810	-0.351	-0.351	0.000	0.000	0.000	0.000
227	A	245	VAL	0	-0.014	-0.022	28.708	0.204	0.204	0.000	0.000	0.000	0.000
228	A	246	ASN	0	-0.050	-0.057	27.123	-0.297	-0.297	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.092	0.059	25.933	-0.049	-0.049	0.000	0.000	0.000	0.000
230	A	248	GLU	-1	-0.836	-0.878	26.815	8.934	8.934	0.000	0.000	0.000	0.000
231	A	249	LEU	0	-0.012	-0.005	30.316	0.041	0.041	0.000	0.000	0.000	0.000
232	A	250	GLY	0	0.009	0.007	32.698	-0.269	-0.269	0.000	0.000	0.000	0.000
233	A	251	ALA	0	-0.006	-0.004	34.582	0.029	0.029	0.000	0.000	0.000	0.000
234	A	252	TYR	0	0.019	0.011	31.338	0.153	0.153	0.000	0.000	0.000	0.000
235	A	253	THR	0	-0.022	-0.020	35.313	-0.118	-0.118	0.000	0.000	0.000	0.000
236	A	254	ALA	0	0.046	0.020	36.646	0.076	0.076	0.000	0.000	0.000	0.000
237	A	255	GLY	0	0.007	0.012	37.553	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	256	LEU	0	-0.030	-0.025	41.088	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	257	PRO	0	0.021	-0.001	44.586	-0.073	-0.073	0.000	0.000	0.000	0.000
240	A	258	GLY	0	0.016	0.025	46.879	-0.076	-0.076	0.000	0.000	0.000	0.000
241	A	259	VAL	0	-0.043	-0.039	49.856	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	260	ASP	-1	-0.847	-0.909	52.626	5.642	5.642	0.000	0.000	0.000	0.000
243	A	261	GLY	0	0.020	0.026	55.503	-0.056	-0.056	0.000	0.000	0.000	0.000
244	A	262	TYR	0	-0.068	-0.049	51.826	0.018	0.018	0.000	0.000	0.000	0.000
245	A	263	ARG	1	0.846	0.917	50.908	-5.769	-5.769	0.000	0.000	0.000	0.000
246	A	264	ALA	0	0.053	0.034	46.751	0.064	0.064	0.000	0.000	0.000	0.000
247	A	265	MET	0	-0.090	-0.032	42.913	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	266	ALA	0	0.001	-0.002	41.368	0.122	0.122	0.000	0.000	0.000	0.000
249	A	267	PRO	0	0.031	0.018	36.666	-0.079	-0.079	0.000	0.000	0.000	0.000
250	A	268	ARG	1	0.770	0.868	36.949	-7.593	-7.593	0.000	0.000	0.000	0.000
251	A	269	ILE	0	0.022	0.016	31.301	0.151	0.151	0.000	0.000	0.000	0.000
252	A	270	THR	0	-0.046	-0.015	35.438	-0.185	-0.185	0.000	0.000	0.000	0.000
253	A	271	ALA	0	0.057	0.045	34.058	0.085	0.085	0.000	0.000	0.000	0.000
254	A	272	ILE	0	-0.004	-0.018	35.745	-0.295	-0.295	0.000	0.000	0.000	0.000
255	A	273	THR	0	0.010	0.008	36.417	0.204	0.204	0.000	0.000	0.000	0.000
256	A	274	VAL	0	0.008	0.012	37.986	-0.246	-0.246	0.000	0.000	0.000	0.000
257	A	275	ARG	1	0.877	0.898	35.418	-7.817	-7.817	0.000	0.000	0.000	0.000
258	A	276	ASP	-1	-0.831	-0.901	41.364	6.248	6.248	0.000	0.000	0.000	0.000
259	A	277	GLY	0	0.013	0.009	42.582	-0.147	-0.147	0.000	0.000	0.000	0.000
260	A	278	LYS	1	0.782	0.886	43.607	-6.419	-6.419	0.000	0.000	0.000	0.000
261	A	279	VAL	0	0.039	0.011	42.287	0.170	0.170	0.000	0.000	0.000	0.000
262	A	280	CYS	0	-0.040	-0.025	41.939	-0.213	-0.213	0.000	0.000	0.000	0.000
263	A	281	ALA	0	-0.062	-0.035	40.451	-0.092	-0.092	0.000	0.000	0.000	0.000
264	A	282	LEU	0	0.000	0.003	40.735	0.098	0.098	0.000	0.000	0.000	0.000
265	A	283	TRP	0	0.011	-0.004	37.392	-0.150	-0.150	0.000	0.000	0.000	0.000
266	A	284	ASP	-1	-0.764	-0.892	39.315	7.538	7.538	0.000	0.000	0.000	0.000
267	A	285	ILE	0	0.025	0.020	34.035	-0.123	-0.123	0.000	0.000	0.000	0.000
268	A	286	ALA	0	0.019	-0.001	36.674	0.156	0.156	0.000	0.000	0.000	0.000
269	A	287	ASN	0	0.021	-0.011	36.009	-0.224	-0.224	0.000	0.000	0.000	0.000
270	A	288	PRO	0	0.017	0.007	34.496	0.224	0.224	0.000	0.000	0.000	0.000
271	A	289	ASP	-1	-0.869	-0.919	32.630	9.133	9.133	0.000	0.000	0.000	0.000
272	A	290	LYS	1	0.827	0.920	30.716	-9.255	-9.255	0.000	0.000	0.000	0.000
273	A	291	PHE	0	0.011	0.008	30.274	-0.065	-0.065	0.000	0.000	0.000	0.000
274	A	292	THR	0	0.016	-0.021	25.147	0.371	0.371	0.000	0.000	0.000	0.000
275	A	293	GLY	0	0.026	0.015	24.704	0.619	0.619	0.000	0.000	0.000	0.000
276	A	294	SER	0	-0.010	-0.004	25.795	0.034	0.034	0.000	0.000	0.000	0.000
277	A	295	PRO	0	0.020	-0.006	27.278	0.202	0.202	0.000	0.000	0.000	0.000
278	A	296	LEU	0	-0.064	-0.001	28.216	-0.056	-0.056	0.000	0.000	0.000	0.000
279	A	297	LYS	1	0.858	0.938	23.318	-13.041	-13.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)