FMO DATABASE

FMODB ID: K34G3

Calculation Name: 3PLT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3PLT

Chain ID: A

ChEMBL ID:

UniProt ID: Q12230

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2027115.930931
FMO2-HF: Nuclear repulsion	1943354.06438
FMO2-HF: Total energy	-83761.866551
FMO2-MP2: Total energy	-84009.335044

3D Structure Molmil

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:51:GLY)

Summations of interaction energy for fragment #1(A:51:GLY)

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.
-5.176	-4.1	2.884	-1.409	-2.551	0.003

Interaction energy analysis for fragmet #1(A:51:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.018

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	53	GLU	-1	-0.833	-0.932	3.816	0.576	1.416	0.003	-0.301	-0.542	0.001
4	A	54	LEU	0	-0.050	-0.019	6.309	0.627	0.627	0.000	0.000	0.000	0.000
5	A	55	ALA	0	0.017	0.030	4.220	0.229	0.298	-0.001	-0.008	-0.060	0.000
6	A	56	ARG	1	0.941	0.970	2.421	-3.375	-3.208	2.882	-1.100	-1.949	0.002
7	A	57	LYS	1	0.999	0.991	5.583	-0.341	-0.341	0.000	0.000	0.000	0.000
8	A	58	LEU	0	0.097	0.081	8.976	0.015	0.015	0.000	0.000	0.000	0.000
9	A	59	SER	0	-0.044	-0.039	6.032	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	60	GLN	0	-0.043	-0.027	8.016	-0.191	-0.191	0.000	0.000	0.000	0.000
11	A	61	LEU	0	0.043	0.038	9.908	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	62	VAL	0	0.035	0.015	10.782	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	63	LYS	1	0.868	0.932	10.597	-0.756	-0.756	0.000	0.000	0.000	0.000
14	A	64	THR	0	0.021	-0.002	12.566	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	65	GLU	-1	-0.681	-0.773	15.457	0.196	0.196	0.000	0.000	0.000	0.000
16	A	66	LYS	1	0.841	0.931	14.608	-0.357	-0.357	0.000	0.000	0.000	0.000
17	A	67	GLY	0	-0.038	-0.013	17.160	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	68	VAL	0	0.041	0.027	18.997	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	69	LEU	0	0.024	0.023	20.692	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	70	ARG	1	0.953	0.958	18.164	-0.246	-0.246	0.000	0.000	0.000	0.000
21	A	71	ALA	0	-0.008	0.004	22.937	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	72	MET	0	-0.029	-0.011	24.356	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	73	GLU	-1	-0.885	-0.941	24.362	0.142	0.142	0.000	0.000	0.000	0.000
24	A	74	VAL	0	-0.027	-0.001	27.168	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	75	VAL	0	-0.031	-0.005	29.528	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	76	ALA	0	0.009	0.013	31.079	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	77	SER	0	-0.003	-0.012	32.042	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	78	GLU	-1	-0.925	-0.967	33.242	0.094	0.094	0.000	0.000	0.000	0.000
29	A	79	ARG	1	0.895	0.952	34.222	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	80	ARG	1	0.907	0.969	33.064	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	81	GLU	-1	-0.938	-0.971	38.075	0.066	0.066	0.000	0.000	0.000	0.000
32	A	82	ALA	0	-0.043	-0.022	39.614	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	83	ALA	0	-0.022	0.001	41.428	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	84	LYS	1	0.967	0.982	40.359	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	85	GLN	0	-0.009	-0.011	41.793	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	86	LEU	0	-0.024	0.009	45.548	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	87	SER	0	0.050	0.006	47.408	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	88	LEU	0	-0.045	-0.039	47.319	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	89	TRP	0	-0.047	-0.013	49.768	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	90	GLY	0	0.018	0.002	51.443	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	91	ALA	0	-0.017	-0.011	53.006	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	92	ASP	-1	-1.012	-0.997	54.895	0.038	0.038	0.000	0.000	0.000	0.000
43	A	93	ASN	0	-0.055	-0.032	56.245	0.000	0.000	0.000	0.000	0.000	0.000
44	A	94	ASP	-1	-0.885	-0.932	58.707	0.032	0.032	0.000	0.000	0.000	0.000
45	A	95	ASP	-1	-0.924	-0.974	59.535	0.030	0.030	0.000	0.000	0.000	0.000
46	A	96	ASP	-1	-0.832	-0.918	59.769	0.035	0.035	0.000	0.000	0.000	0.000
47	A	97	VAL	0	-0.033	-0.022	54.916	0.001	0.001	0.000	0.000	0.000	0.000
48	A	98	SER	0	-0.023	-0.010	55.087	0.002	0.002	0.000	0.000	0.000	0.000
49	A	99	ASP	-1	-0.758	-0.856	55.097	0.035	0.035	0.000	0.000	0.000	0.000
50	A	100	VAL	0	-0.012	-0.013	52.581	0.001	0.001	0.000	0.000	0.000	0.000
51	A	101	THR	0	-0.062	-0.029	49.978	0.003	0.003	0.000	0.000	0.000	0.000
52	A	102	ASP	-1	-0.888	-0.922	49.970	0.042	0.042	0.000	0.000	0.000	0.000
53	A	103	LYS	1	0.864	0.914	49.755	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	104	LEU	0	-0.033	-0.017	47.422	0.002	0.002	0.000	0.000	0.000	0.000
55	A	105	GLY	0	0.013	0.010	45.847	0.003	0.003	0.000	0.000	0.000	0.000
56	A	106	VAL	0	0.000	-0.002	44.975	0.002	0.002	0.000	0.000	0.000	0.000
57	A	107	LEU	0	-0.007	-0.004	44.296	0.002	0.002	0.000	0.000	0.000	0.000
58	A	108	ILE	0	-0.028	-0.023	40.707	0.003	0.003	0.000	0.000	0.000	0.000
59	A	109	TYR	0	-0.007	-0.005	40.318	0.006	0.006	0.000	0.000	0.000	0.000
60	A	110	GLU	-1	-0.854	-0.921	39.570	0.056	0.056	0.000	0.000	0.000	0.000
61	A	111	LEU	0	-0.066	-0.024	37.545	0.004	0.004	0.000	0.000	0.000	0.000
62	A	112	GLY	0	-0.019	-0.004	35.611	0.006	0.006	0.000	0.000	0.000	0.000
63	A	113	GLU	-1	-0.854	-0.934	34.686	0.069	0.069	0.000	0.000	0.000	0.000
64	A	114	LEU	0	-0.019	-0.022	34.775	0.003	0.003	0.000	0.000	0.000	0.000
65	A	115	GLN	0	-0.051	-0.039	29.926	0.008	0.008	0.000	0.000	0.000	0.000
66	A	116	ASP	-1	-0.847	-0.953	30.344	0.103	0.103	0.000	0.000	0.000	0.000
67	A	117	GLN	0	0.003	0.012	30.146	0.002	0.002	0.000	0.000	0.000	0.000
68	A	118	PHE	0	-0.044	-0.027	26.742	0.002	0.002	0.000	0.000	0.000	0.000
69	A	119	ILE	0	0.012	0.007	25.326	0.010	0.010	0.000	0.000	0.000	0.000
70	A	120	ASP	-1	-0.903	-0.932	25.527	0.088	0.088	0.000	0.000	0.000	0.000
71	A	121	LYS	1	0.923	0.955	25.745	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	122	TYR	0	-0.078	-0.109	21.029	0.003	0.003	0.000	0.000	0.000	0.000
73	A	123	ASP	-1	-0.896	-0.950	20.812	0.159	0.159	0.000	0.000	0.000	0.000
74	A	124	GLN	0	-0.011	-0.019	20.540	0.006	0.006	0.000	0.000	0.000	0.000
75	A	125	TYR	0	-0.023	-0.019	19.547	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	126	ARG	1	0.963	0.982	14.406	-0.257	-0.257	0.000	0.000	0.000	0.000
77	A	127	VAL	0	-0.082	-0.049	16.224	0.021	0.021	0.000	0.000	0.000	0.000
78	A	128	THR	0	0.030	0.025	16.404	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	129	LEU	0	0.041	0.021	14.720	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	130	LYS	1	0.878	0.937	12.067	-0.204	-0.204	0.000	0.000	0.000	0.000
81	A	131	SER	0	-0.092	-0.054	12.233	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	132	ILE	0	0.055	0.027	13.368	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	133	ARG	1	0.934	0.951	7.264	-0.409	-0.409	0.000	0.000	0.000	0.000
84	A	134	ASN	0	-0.055	-0.029	9.327	-0.092	-0.092	0.000	0.000	0.000	0.000
85	A	135	ILE	0	0.009	0.021	10.688	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	136	GLU	-1	-0.867	-0.936	9.751	-0.153	-0.153	0.000	0.000	0.000	0.000
87	A	137	ALA	0	-0.077	-0.034	7.241	-0.211	-0.211	0.000	0.000	0.000	0.000
88	A	138	SER	0	-0.093	-0.058	8.438	-0.150	-0.150	0.000	0.000	0.000	0.000
89	A	139	VAL	0	0.071	0.030	11.605	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	140	GLN	0	-0.014	-0.006	7.162	0.093	0.093	0.000	0.000	0.000	0.000
91	A	141	PRO	0	0.012	0.019	9.544	0.070	0.070	0.000	0.000	0.000	0.000
92	A	142	SER	0	-0.066	-0.031	12.151	0.074	0.074	0.000	0.000	0.000	0.000
93	A	143	ARG	1	0.918	0.955	12.365	0.547	0.547	0.000	0.000	0.000	0.000
94	A	144	ASP	-1	-0.827	-0.929	10.070	-1.245	-1.245	0.000	0.000	0.000	0.000
95	A	145	ARG	1	0.902	0.954	13.483	0.478	0.478	0.000	0.000	0.000	0.000
96	A	146	LYS	1	0.980	1.000	16.650	0.355	0.355	0.000	0.000	0.000	0.000
97	A	147	GLU	-1	-0.943	-0.969	14.175	-0.462	-0.462	0.000	0.000	0.000	0.000
98	A	148	LYS	1	0.972	0.992	16.109	0.466	0.466	0.000	0.000	0.000	0.000
99	A	149	ILE	0	0.016	0.007	18.193	0.035	0.035	0.000	0.000	0.000	0.000
100	A	150	THR	0	-0.027	-0.018	20.561	0.041	0.041	0.000	0.000	0.000	0.000
101	A	151	ASP	-1	-0.886	-0.950	18.253	-0.282	-0.282	0.000	0.000	0.000	0.000
102	A	152	GLU	-1	-1.006	-1.008	21.436	-0.248	-0.248	0.000	0.000	0.000	0.000
103	A	153	ILE	0	-0.013	-0.002	23.580	0.025	0.025	0.000	0.000	0.000	0.000
104	A	154	ALA	0	-0.027	0.000	24.080	0.018	0.018	0.000	0.000	0.000	0.000
105	A	155	HIS	0	-0.044	-0.021	24.398	0.018	0.018	0.000	0.000	0.000	0.000
106	A	156	LEU	0	0.009	-0.001	26.346	0.013	0.013	0.000	0.000	0.000	0.000
107	A	157	LYS	1	0.862	0.897	29.217	0.133	0.133	0.000	0.000	0.000	0.000
108	A	158	TYR	0	-0.073	-0.018	28.498	0.010	0.010	0.000	0.000	0.000	0.000
109	A	159	LYS	1	0.897	0.935	28.471	0.126	0.126	0.000	0.000	0.000	0.000
110	A	160	ASP	-1	-0.901	-0.948	31.806	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	161	PRO	0	-0.004	0.005	33.777	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	162	GLN	0	0.001	0.000	35.239	0.000	0.000	0.000	0.000	0.000	0.000
113	A	163	SER	0	-0.011	0.012	32.791	0.002	0.002	0.000	0.000	0.000	0.000
114	A	164	THR	0	0.045	0.010	35.449	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	165	LYS	1	0.946	0.966	27.139	0.177	0.177	0.000	0.000	0.000	0.000
116	A	166	ILE	0	0.042	0.022	30.733	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	167	PRO	0	0.023	0.030	31.430	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	168	VAL	0	-0.013	-0.008	30.276	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	169	LEU	0	0.034	0.018	25.710	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	170	GLU	-1	-0.835	-0.915	27.486	-0.128	-0.128	0.000	0.000	0.000	0.000
121	A	171	GLN	0	-0.039	-0.016	29.139	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	172	GLU	-1	-0.958	-1.010	23.743	-0.240	-0.240	0.000	0.000	0.000	0.000
123	A	173	LEU	0	0.023	0.018	23.178	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	174	VAL	0	-0.011	0.006	24.862	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	175	ARG	1	0.934	0.964	26.042	0.158	0.158	0.000	0.000	0.000	0.000
126	A	176	ALA	0	0.045	0.029	20.993	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	177	GLU	-1	-0.901	-0.968	21.375	-0.242	-0.242	0.000	0.000	0.000	0.000
128	A	178	ALA	0	-0.044	-0.013	22.833	0.003	0.003	0.000	0.000	0.000	0.000
129	A	179	GLU	-1	-0.971	-0.996	20.742	-0.247	-0.247	0.000	0.000	0.000	0.000
130	A	180	SER	0	-0.017	0.000	17.409	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	181	LEU	0	0.015	0.008	19.531	0.002	0.002	0.000	0.000	0.000	0.000
132	A	182	VAL	0	-0.002	0.011	21.792	0.010	0.010	0.000	0.000	0.000	0.000
133	A	183	ALA	0	-0.012	-0.003	17.416	0.009	0.009	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.858	-0.930	15.964	-0.341	-0.341	0.000	0.000	0.000	0.000
135	A	185	ALA	0	-0.018	-0.011	18.577	0.028	0.028	0.000	0.000	0.000	0.000
136	A	186	GLN	0	-0.033	-0.034	20.034	0.027	0.027	0.000	0.000	0.000	0.000
137	A	187	LEU	0	0.031	0.025	13.833	0.019	0.019	0.000	0.000	0.000	0.000
138	A	188	SER	0	-0.005	-0.007	17.677	0.038	0.038	0.000	0.000	0.000	0.000
139	A	189	ASN	0	-0.027	-0.019	19.826	0.032	0.032	0.000	0.000	0.000	0.000
140	A	190	ILE	0	0.015	0.029	17.683	0.014	0.014	0.000	0.000	0.000	0.000
141	A	191	THR	0	-0.023	-0.018	16.538	0.023	0.023	0.000	0.000	0.000	0.000
142	A	192	ARG	1	0.952	0.977	18.441	0.057	0.057	0.000	0.000	0.000	0.000
143	A	193	GLU	-1	-0.925	-0.957	21.884	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	194	LYS	1	0.949	0.977	18.281	0.045	0.045	0.000	0.000	0.000	0.000
145	A	195	LEU	0	0.000	0.004	18.937	0.016	0.016	0.000	0.000	0.000	0.000
146	A	196	LYS	1	0.949	0.970	20.655	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	197	ALA	0	0.004	-0.018	23.696	0.006	0.006	0.000	0.000	0.000	0.000
148	A	198	ALA	0	-0.012	-0.001	20.453	0.006	0.006	0.000	0.000	0.000	0.000
149	A	199	TYR	0	0.005	-0.014	19.048	0.004	0.004	0.000	0.000	0.000	0.000
150	A	200	SER	0	-0.030	0.003	24.090	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	201	TYR	0	0.011	0.022	25.420	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	202	MET	0	0.002	0.004	23.233	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	203	PHE	0	0.011	-0.019	25.945	0.004	0.004	0.000	0.000	0.000	0.000
154	A	204	ASP	-1	-0.873	-0.918	28.900	0.049	0.049	0.000	0.000	0.000	0.000
155	A	205	SER	0	-0.039	-0.024	28.842	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	206	LEU	0	-0.031	-0.020	28.238	0.001	0.001	0.000	0.000	0.000	0.000
157	A	207	ARG	1	0.841	0.925	30.741	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	208	GLU	-1	-0.874	-0.932	33.768	0.052	0.052	0.000	0.000	0.000	0.000
159	A	209	LEU	0	-0.051	-0.015	31.065	0.000	0.000	0.000	0.000	0.000	0.000
160	A	210	SER	0	-0.035	-0.033	33.271	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	211	GLU	-1	-0.880	-0.946	35.857	0.049	0.049	0.000	0.000	0.000	0.000
162	A	212	LYS	1	0.975	0.991	37.888	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	213	PHE	0	-0.023	-0.015	35.192	0.001	0.001	0.000	0.000	0.000	0.000
164	A	214	ALA	0	-0.047	-0.020	39.378	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	215	LEU	0	-0.009	0.007	41.762	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	216	ILE	0	0.054	0.033	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	217	ALA	0	-0.031	-0.002	42.669	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	218	GLY	0	-0.026	-0.012	44.500	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	219	TYR	0	0.038	0.009	47.298	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	220	GLY	0	0.034	-0.001	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	221	LYS	1	0.878	0.927	48.154	-0.047	-0.047	0.000	0.000	0.000	0.000
172	A	222	ALA	0	0.011	0.007	50.145	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	223	LEU	0	0.027	0.005	50.191	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	224	LEU	0	-0.047	-0.024	49.646	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	225	GLU	-1	-0.988	-0.983	53.777	0.034	0.034	0.000	0.000	0.000	0.000
176	A	226	LEU	0	-0.071	-0.032	56.207	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	227	LEU	0	-0.049	-0.009	54.772	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	228	ASP	-1	-0.823	-0.892	58.208	0.032	0.032	0.000	0.000	0.000	0.000
179	A	229	ASP	-1	-0.950	-0.976	58.598	0.037	0.037	0.000	0.000	0.000	0.000
180	A	230	SER	0	-0.069	-0.054	60.702	0.000	0.000	0.000	0.000	0.000	0.000
181	A	231	PRO	0	-0.095	-0.052	63.742	0.000	0.000	0.000	0.000	0.000	0.000
182	A	232	VAL	0	0.066	0.042	65.504	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	233	THR	0	-0.055	-0.025	67.995	0.001	0.001	0.000	0.000	0.000	0.000
184	A	234	PRO	0	-0.030	-0.031	69.558	0.000	0.000	0.000	0.000	0.000	0.000
185	A	235	GLY	0	-0.015	-0.007	71.167	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	236	GLU	-1	-0.992	-0.985	73.153	0.023	0.023	0.000	0.000	0.000	0.000
187	A	237	ALA	0	-0.014	-0.002	70.284	0.001	0.001	0.000	0.000	0.000	0.000
188	A	238	ARG	1	0.902	0.949	62.067	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	239	PRO	0	-0.019	-0.016	67.078	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	240	ALA	0	-0.017	0.000	67.710	0.000	0.000	0.000	0.000	0.000	0.000
191	A	241	TYR	0	-0.009	-0.026	58.953	0.000	0.000	0.000	0.000	0.000	0.000
192	A	242	ASP	-1	-0.948	-0.984	64.870	0.025	0.025	0.000	0.000	0.000	0.000
193	A	243	GLY	0	0.029	0.024	61.063	0.000	0.000	0.000	0.000	0.000	0.000
194	A	244	TYR	0	0.021	0.010	59.586	0.001	0.001	0.000	0.000	0.000	0.000
195	A	245	GLU	-1	-0.976	-0.988	59.432	0.024	0.024	0.000	0.000	0.000	0.000
196	A	246	ALA	0	0.012	0.003	59.499	0.000	0.000	0.000	0.000	0.000	0.000
197	A	247	SER	0	0.032	0.022	55.610	0.001	0.001	0.000	0.000	0.000	0.000
198	A	248	ARG	1	0.906	0.940	54.867	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	249	GLN	0	-0.073	-0.040	55.127	0.000	0.000	0.000	0.000	0.000	0.000
200	A	250	ILE	0	0.051	0.036	51.471	0.000	0.000	0.000	0.000	0.000	0.000
201	A	251	ILE	0	-0.028	-0.010	49.888	0.001	0.001	0.000	0.000	0.000	0.000
202	A	252	MET	0	0.005	-0.002	50.432	0.000	0.000	0.000	0.000	0.000	0.000
203	A	253	ASP	-1	-0.845	-0.905	51.996	0.031	0.031	0.000	0.000	0.000	0.000
204	A	254	ALA	0	-0.044	-0.026	47.158	0.000	0.000	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.986	-0.998	46.947	0.034	0.034	0.000	0.000	0.000	0.000
206	A	256	SER	0	0.023	0.021	47.550	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	257	ALA	0	-0.038	-0.031	47.105	0.000	0.000	0.000	0.000	0.000	0.000
208	A	258	LEU	0	-0.051	-0.038	41.567	0.001	0.001	0.000	0.000	0.000	0.000
209	A	259	GLU	-1	-0.970	-0.971	43.214	0.032	0.032	0.000	0.000	0.000	0.000
210	A	260	SER	0	-0.090	-0.046	44.900	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	261	TRP	0	-0.036	-0.008	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	262	THR	0	-0.026	-0.027	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	263	LEU	0	-0.041	-0.015	35.345	0.001	0.001	0.000	0.000	0.000	0.000
214	A	264	ASP	-1	-0.916	-0.951	39.215	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLY)