FMO DATABASE

FMODB ID: GY681

Calculation Name: 4U9Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U9Q

Chain ID: B

ChEMBL ID:

UniProt ID: Q9KPS1

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4256683.274666
FMO2-HF: Nuclear repulsion	4142958.210171
FMO2-HF: Total energy	-113725.064495
FMO2-MP2: Total energy	-114060.464531

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(B:15:GLY)

Summations of interaction energy for fragment #1(B:15: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.
-2.851	1.928	2.086	-2.362	-4.5	0

Interaction energy analysis for fragmet #1(B:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.024

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	B	17	PRO	0	-0.001	0.021	3.801	-0.559	0.919	-0.009	-0.753	-0.715	0.005
4	B	18	SER	0	-0.008	-0.014	6.365	0.537	0.537	0.000	0.000	0.000	0.000
5	B	19	GLN	0	0.028	0.016	9.326	0.153	0.153	0.000	0.000	0.000	0.000
6	B	20	VAL	0	0.004	-0.020	12.255	0.175	0.175	0.000	0.000	0.000	0.000
7	B	21	ILE	0	-0.018	0.004	13.425	-0.087	-0.087	0.000	0.000	0.000	0.000
8	B	22	SER	0	-0.031	0.003	14.181	0.072	0.072	0.000	0.000	0.000	0.000
9	B	23	ASP	-1	-0.830	-0.933	16.630	-0.339	-0.339	0.000	0.000	0.000	0.000
10	B	24	GLY	0	-0.015	-0.003	15.927	-0.028	-0.028	0.000	0.000	0.000	0.000
11	B	25	LYS	1	0.780	0.895	14.872	0.193	0.193	0.000	0.000	0.000	0.000
12	B	26	ALA	0	0.026	0.011	18.326	-0.010	-0.010	0.000	0.000	0.000	0.000
13	B	27	ILE	0	-0.053	-0.017	18.511	0.014	0.014	0.000	0.000	0.000	0.000
14	B	28	LYS	1	0.971	0.977	22.525	0.060	0.060	0.000	0.000	0.000	0.000
15	B	29	LYS	1	0.916	0.964	23.276	0.069	0.069	0.000	0.000	0.000	0.000
16	B	30	VAL	0	-0.004	0.000	23.560	-0.016	-0.016	0.000	0.000	0.000	0.000
17	B	31	ALA	0	-0.004	-0.003	24.007	0.020	0.020	0.000	0.000	0.000	0.000
18	B	32	LEU	0	-0.001	0.029	24.244	-0.020	-0.020	0.000	0.000	0.000	0.000
19	B	33	LEU	0	0.021	-0.003	21.524	0.022	0.022	0.000	0.000	0.000	0.000
20	B	34	GLY	0	0.001	-0.004	25.549	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	35	GLU	-1	-0.842	-0.927	25.731	-0.048	-0.048	0.000	0.000	0.000	0.000
22	B	36	GLU	-1	-0.856	-0.908	21.992	-0.199	-0.199	0.000	0.000	0.000	0.000
23	B	37	TYR	0	0.017	0.020	24.781	-0.014	-0.014	0.000	0.000	0.000	0.000
24	B	38	VAL	0	0.031	-0.003	27.336	0.016	0.016	0.000	0.000	0.000	0.000
25	B	39	GLY	0	-0.073	-0.040	29.550	0.001	0.001	0.000	0.000	0.000	0.000
26	B	40	MET	0	0.011	0.061	30.793	0.008	0.008	0.000	0.000	0.000	0.000
27	B	41	ARG	1	0.799	0.877	32.333	0.062	0.062	0.000	0.000	0.000	0.000
28	B	42	PRO	0	0.053	0.035	33.976	0.000	0.000	0.000	0.000	0.000	0.000
29	B	43	THR	0	-0.051	-0.027	36.174	0.008	0.008	0.000	0.000	0.000	0.000
30	B	44	MET	0	-0.066	-0.035	34.241	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	45	HIS	0	-0.022	-0.028	37.922	0.002	0.002	0.000	0.000	0.000	0.000
32	B	46	VAL	0	0.000	0.025	35.349	0.000	0.000	0.000	0.000	0.000	0.000
33	B	47	ARG	1	0.825	0.888	38.465	0.039	0.039	0.000	0.000	0.000	0.000
34	B	48	VAL	0	0.003	-0.018	35.628	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	49	GLY	0	0.012	0.019	37.225	0.000	0.000	0.000	0.000	0.000	0.000
36	B	50	ASP	-1	-0.819	-0.897	38.760	-0.046	-0.046	0.000	0.000	0.000	0.000
37	B	51	GLU	-1	-0.830	-0.902	37.302	-0.051	-0.051	0.000	0.000	0.000	0.000
38	B	52	VAL	0	-0.084	-0.052	33.594	0.001	0.001	0.000	0.000	0.000	0.000
39	B	53	LYS	1	0.874	0.939	35.642	0.072	0.072	0.000	0.000	0.000	0.000
40	B	54	LYS	1	0.849	0.925	30.509	0.144	0.144	0.000	0.000	0.000	0.000
41	B	55	ALA	0	-0.008	-0.024	32.454	0.004	0.004	0.000	0.000	0.000	0.000
42	B	56	GLN	0	0.044	0.047	33.984	0.004	0.004	0.000	0.000	0.000	0.000
43	B	57	ILE	0	-0.009	-0.010	34.778	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	58	LEU	0	0.012	0.009	30.948	0.006	0.006	0.000	0.000	0.000	0.000
45	B	59	PHE	0	-0.023	-0.036	30.165	0.009	0.009	0.000	0.000	0.000	0.000
46	B	60	GLU	-1	-0.780	-0.860	35.426	-0.073	-0.073	0.000	0.000	0.000	0.000
47	B	61	ASP	-1	-0.778	-0.910	35.100	-0.073	-0.073	0.000	0.000	0.000	0.000
48	B	62	LYS	1	0.893	0.948	36.956	0.047	0.047	0.000	0.000	0.000	0.000
49	B	63	LYS	1	0.864	0.917	37.366	0.053	0.053	0.000	0.000	0.000	0.000
50	B	64	ASN	0	-0.025	-0.001	34.698	0.002	0.002	0.000	0.000	0.000	0.000
51	B	65	PRO	0	0.042	0.009	38.407	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	66	GLY	0	0.068	0.040	40.566	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	67	VAL	0	-0.011	-0.004	33.751	-0.004	-0.004	0.000	0.000	0.000	0.000
54	B	68	LYS	1	0.888	0.944	35.807	0.081	0.081	0.000	0.000	0.000	0.000
55	B	69	PHE	0	-0.041	-0.028	29.871	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	70	THR	0	0.010	-0.009	31.607	0.006	0.006	0.000	0.000	0.000	0.000
57	B	71	SER	0	0.012	-0.002	30.248	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	72	PRO	0	-0.005	-0.009	25.847	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	73	VAL	0	-0.019	-0.016	26.951	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	74	SER	0	0.022	0.029	29.861	0.008	0.008	0.000	0.000	0.000	0.000
61	B	75	GLY	0	0.043	0.015	31.923	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	76	LYS	1	0.828	0.918	33.315	0.048	0.048	0.000	0.000	0.000	0.000
63	B	77	VAL	0	-0.028	-0.004	32.834	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	78	VAL	0	0.022	0.012	30.409	0.005	0.005	0.000	0.000	0.000	0.000
65	B	79	GLU	-1	-0.873	-0.932	28.248	-0.030	-0.030	0.000	0.000	0.000	0.000
66	B	80	ILE	0	-0.040	-0.018	31.558	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	81	ASN	0	-0.044	-0.016	27.862	0.014	0.014	0.000	0.000	0.000	0.000
68	B	82	ARG	1	0.869	0.916	30.939	0.032	0.032	0.000	0.000	0.000	0.000
69	B	83	GLY	0	0.059	0.048	30.899	0.006	0.006	0.000	0.000	0.000	0.000
70	B	84	ALA	0	0.033	0.006	31.765	0.001	0.001	0.000	0.000	0.000	0.000
71	B	85	LYS	1	0.954	0.957	34.024	0.011	0.011	0.000	0.000	0.000	0.000
72	B	86	ARG	1	0.967	0.989	35.703	0.016	0.016	0.000	0.000	0.000	0.000
73	B	87	VAL	0	0.001	0.023	30.618	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	88	LEU	0	-0.004	-0.011	30.487	0.005	0.005	0.000	0.000	0.000	0.000
75	B	89	GLN	0	-0.027	-0.017	26.944	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	90	SER	0	-0.010	-0.029	25.617	-0.008	-0.008	0.000	0.000	0.000	0.000
77	B	91	VAL	0	-0.036	-0.009	27.716	0.012	0.012	0.000	0.000	0.000	0.000
78	B	92	VAL	0	-0.029	-0.009	26.450	-0.013	-0.013	0.000	0.000	0.000	0.000
79	B	93	ILE	0	0.004	-0.008	28.066	0.009	0.009	0.000	0.000	0.000	0.000
80	B	94	GLU	-1	-0.955	-0.985	28.206	-0.057	-0.057	0.000	0.000	0.000	0.000
81	B	95	VAL	0	-0.031	-0.023	26.723	0.001	0.001	0.000	0.000	0.000	0.000
82	B	96	ALA	0	0.006	-0.010	29.957	0.008	0.008	0.000	0.000	0.000	0.000
83	B	97	GLY	0	0.000	0.016	33.304	0.000	0.000	0.000	0.000	0.000	0.000
84	B	98	ASP	-1	-0.926	-0.975	33.245	-0.104	-0.104	0.000	0.000	0.000	0.000
85	B	99	ASP	-1	-0.790	-0.877	34.680	-0.079	-0.079	0.000	0.000	0.000	0.000
86	B	100	GLN	0	-0.006	-0.039	34.935	-0.011	-0.011	0.000	0.000	0.000	0.000
87	B	101	VAL	0	-0.035	-0.008	36.737	0.006	0.006	0.000	0.000	0.000	0.000
88	B	102	THR	0	-0.014	0.000	37.085	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	103	PHE	0	-0.079	-0.062	35.929	0.004	0.004	0.000	0.000	0.000	0.000
90	B	104	ASP	-1	-0.900	-0.939	40.169	-0.088	-0.088	0.000	0.000	0.000	0.000
91	B	105	LYS	1	0.832	0.932	39.693	0.108	0.108	0.000	0.000	0.000	0.000
92	B	106	PHE	0	-0.034	-0.026	39.910	0.007	0.007	0.000	0.000	0.000	0.000
93	B	107	GLU	-1	-0.854	-0.927	40.083	-0.116	-0.116	0.000	0.000	0.000	0.000
94	B	108	ALA	0	0.068	0.014	37.936	0.000	0.000	0.000	0.000	0.000	0.000
95	B	109	ASN	0	-0.065	-0.038	39.323	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	110	GLN	0	0.061	0.030	42.189	0.002	0.002	0.000	0.000	0.000	0.000
97	B	111	LEU	0	-0.015	0.001	36.437	0.002	0.002	0.000	0.000	0.000	0.000
98	B	112	ALA	0	0.011	0.011	39.944	0.001	0.001	0.000	0.000	0.000	0.000
99	B	113	SER	0	-0.046	-0.015	40.891	0.003	0.003	0.000	0.000	0.000	0.000
100	B	114	LEU	0	-0.043	0.002	39.978	0.006	0.006	0.000	0.000	0.000	0.000
101	B	115	ASN	0	0.007	-0.006	43.553	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	116	ARG	1	0.981	0.986	41.268	0.094	0.094	0.000	0.000	0.000	0.000
103	B	117	ASP	-1	-0.827	-0.923	41.729	-0.087	-0.087	0.000	0.000	0.000	0.000
104	B	118	ALA	0	-0.021	0.003	43.244	0.000	0.000	0.000	0.000	0.000	0.000
105	B	119	ILE	0	0.004	0.007	37.466	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	120	LYS	1	0.851	0.920	38.302	0.085	0.085	0.000	0.000	0.000	0.000
107	B	121	THR	0	-0.006	-0.009	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	122	GLN	0	0.038	0.017	37.342	0.004	0.004	0.000	0.000	0.000	0.000
109	B	123	LEU	0	-0.009	0.008	32.962	-0.006	-0.006	0.000	0.000	0.000	0.000
110	B	124	VAL	0	-0.051	-0.034	34.677	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	125	GLU	-1	-0.884	-0.951	36.218	-0.085	-0.085	0.000	0.000	0.000	0.000
112	B	126	SER	0	0.007	0.003	33.910	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	127	GLY	0	-0.001	0.023	32.431	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	128	LEU	0	-0.035	-0.009	28.080	-0.009	-0.009	0.000	0.000	0.000	0.000
115	B	129	TRP	0	0.031	0.010	30.383	-0.012	-0.012	0.000	0.000	0.000	0.000
116	B	130	THR	0	-0.043	-0.031	28.806	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	131	ALA	0	-0.017	0.005	26.465	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	132	PHE	0	-0.013	0.001	26.753	-0.016	-0.016	0.000	0.000	0.000	0.000
119	B	133	ARG	1	0.922	0.961	21.749	0.234	0.234	0.000	0.000	0.000	0.000
120	B	134	THR	0	0.000	-0.013	28.973	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	135	ARG	1	0.902	0.971	25.176	0.194	0.194	0.000	0.000	0.000	0.000
122	B	136	PRO	0	0.070	0.032	30.547	0.001	0.001	0.000	0.000	0.000	0.000
123	B	137	PHE	0	0.028	-0.005	31.134	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	138	SER	0	-0.046	-0.016	26.275	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	139	LYS	1	0.910	0.956	28.381	0.090	0.090	0.000	0.000	0.000	0.000
126	B	140	VAL	0	0.049	0.049	29.910	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	141	PRO	0	-0.001	0.016	31.900	0.009	0.009	0.000	0.000	0.000	0.000
128	B	142	ALA	0	0.070	0.043	34.980	0.000	0.000	0.000	0.000	0.000	0.000
129	B	143	ILE	0	0.038	0.025	37.865	-0.004	-0.004	0.000	0.000	0.000	0.000
130	B	144	ASP	-1	-0.923	-0.967	39.764	-0.075	-0.075	0.000	0.000	0.000	0.000
131	B	145	SER	0	-0.073	-0.029	38.789	0.000	0.000	0.000	0.000	0.000	0.000
132	B	146	THR	0	0.022	-0.012	39.602	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	147	SER	0	-0.021	-0.023	36.070	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	148	GLU	-1	-0.893	-0.920	38.146	-0.100	-0.100	0.000	0.000	0.000	0.000
135	B	149	ALA	0	0.000	-0.009	34.158	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	150	ILE	0	0.016	0.018	30.823	-0.003	-0.003	0.000	0.000	0.000	0.000
137	B	151	PHE	0	-0.036	-0.042	27.685	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	152	VAL	0	0.064	0.018	25.520	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	153	THR	0	-0.051	-0.021	21.434	0.003	0.003	0.000	0.000	0.000	0.000
140	B	154	ALA	0	0.018	0.000	21.532	-0.023	-0.023	0.000	0.000	0.000	0.000
141	B	155	MET	0	-0.058	-0.020	18.696	-0.015	-0.015	0.000	0.000	0.000	0.000
142	B	156	ASP	-1	-0.813	-0.911	14.059	-0.735	-0.735	0.000	0.000	0.000	0.000
143	B	157	THR	0	-0.002	-0.003	14.776	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	158	ASN	0	-0.062	-0.026	10.230	0.100	0.100	0.000	0.000	0.000	0.000
145	B	159	PRO	0	0.058	0.025	6.983	-0.119	-0.119	0.000	0.000	0.000	0.000
146	B	160	LEU	0	-0.041	-0.031	2.941	-0.831	-0.140	0.100	-0.286	-0.505	0.000
147	B	161	ALA	0	0.034	0.062	6.683	0.179	0.179	0.000	0.000	0.000	0.000
148	B	162	ALA	0	0.032	0.006	10.283	-0.133	-0.133	0.000	0.000	0.000	0.000
149	B	163	GLU	-1	-0.938	-0.977	12.480	-0.717	-0.717	0.000	0.000	0.000	0.000
150	B	164	PRO	0	-0.027	-0.014	15.130	0.055	0.055	0.000	0.000	0.000	0.000
151	B	165	THR	0	0.029	0.012	18.338	0.050	0.050	0.000	0.000	0.000	0.000
152	B	166	VAL	0	0.023	0.018	15.830	0.055	0.055	0.000	0.000	0.000	0.000
153	B	167	VAL	0	0.003	0.006	17.086	0.037	0.037	0.000	0.000	0.000	0.000
154	B	168	ILE	0	-0.018	-0.021	19.725	0.045	0.045	0.000	0.000	0.000	0.000
155	B	169	ASN	0	-0.072	-0.048	21.918	0.053	0.053	0.000	0.000	0.000	0.000
156	B	170	GLU	-1	-0.802	-0.850	21.317	-0.374	-0.374	0.000	0.000	0.000	0.000
157	B	171	GLN	0	-0.038	-0.011	24.479	0.039	0.039	0.000	0.000	0.000	0.000
158	B	172	SER	0	0.039	0.011	26.550	0.004	0.004	0.000	0.000	0.000	0.000
159	B	173	GLU	-1	-0.913	-0.953	28.607	-0.162	-0.162	0.000	0.000	0.000	0.000
160	B	174	ALA	0	0.031	0.020	28.488	0.007	0.007	0.000	0.000	0.000	0.000
161	B	175	PHE	0	0.007	-0.009	25.583	0.000	0.000	0.000	0.000	0.000	0.000
162	B	176	VAL	0	-0.006	-0.013	28.609	0.005	0.005	0.000	0.000	0.000	0.000
163	B	177	ALA	0	0.054	0.031	31.863	0.009	0.009	0.000	0.000	0.000	0.000
164	B	178	GLY	0	0.046	0.014	30.793	0.009	0.009	0.000	0.000	0.000	0.000
165	B	179	LEU	0	-0.072	-0.042	29.135	0.007	0.007	0.000	0.000	0.000	0.000
166	B	180	ASP	-1	-0.777	-0.860	32.516	-0.140	-0.140	0.000	0.000	0.000	0.000
167	B	181	VAL	0	0.025	0.040	34.537	0.009	0.009	0.000	0.000	0.000	0.000
168	B	182	LEU	0	-0.038	-0.035	30.158	0.006	0.006	0.000	0.000	0.000	0.000
169	B	183	SER	0	-0.081	-0.052	34.852	0.007	0.007	0.000	0.000	0.000	0.000
170	B	184	ALA	0	0.076	0.054	37.440	0.006	0.006	0.000	0.000	0.000	0.000
171	B	185	LEU	0	-0.053	-0.012	34.693	0.007	0.007	0.000	0.000	0.000	0.000
172	B	186	THR	0	-0.056	-0.027	36.439	0.007	0.007	0.000	0.000	0.000	0.000
173	B	187	THR	0	-0.059	-0.050	38.338	0.005	0.005	0.000	0.000	0.000	0.000
174	B	188	GLY	0	0.025	0.016	39.632	0.005	0.005	0.000	0.000	0.000	0.000
175	B	189	LYS	1	0.847	0.909	36.589	0.119	0.119	0.000	0.000	0.000	0.000
176	B	190	VAL	0	-0.008	0.004	31.493	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	191	TYR	0	-0.020	-0.008	30.581	0.001	0.001	0.000	0.000	0.000	0.000
178	B	192	VAL	0	0.042	0.019	26.462	-0.013	-0.013	0.000	0.000	0.000	0.000
179	B	193	CYS	0	-0.075	-0.029	24.481	0.010	0.010	0.000	0.000	0.000	0.000
180	B	194	LYS	1	0.899	0.943	22.663	0.255	0.255	0.000	0.000	0.000	0.000
181	B	195	LYS	1	0.980	0.976	15.774	0.605	0.605	0.000	0.000	0.000	0.000
182	B	196	GLY	0	0.034	0.005	22.062	0.019	0.019	0.000	0.000	0.000	0.000
183	B	197	THR	0	-0.001	0.004	20.161	0.029	0.029	0.000	0.000	0.000	0.000
184	B	198	SER	0	0.006	0.017	23.319	0.006	0.006	0.000	0.000	0.000	0.000
185	B	199	LEU	0	0.012	-0.001	22.908	-0.026	-0.026	0.000	0.000	0.000	0.000
186	B	200	PRO	0	0.014	0.017	26.597	0.019	0.019	0.000	0.000	0.000	0.000
187	B	201	ARG	1	0.829	0.905	29.663	0.167	0.167	0.000	0.000	0.000	0.000
188	B	202	SER	0	0.001	-0.019	32.459	0.009	0.009	0.000	0.000	0.000	0.000
189	B	203	GLN	0	-0.031	-0.029	34.743	0.006	0.006	0.000	0.000	0.000	0.000
190	B	204	GLN	0	-0.004	0.002	37.682	0.013	0.013	0.000	0.000	0.000	0.000
191	B	205	PRO	0	0.016	0.004	38.280	-0.006	-0.006	0.000	0.000	0.000	0.000
192	B	206	ASN	0	-0.068	-0.031	39.077	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	207	VAL	0	0.044	0.031	33.080	-0.005	-0.005	0.000	0.000	0.000	0.000
194	B	208	GLU	-1	-0.819	-0.898	33.919	-0.136	-0.136	0.000	0.000	0.000	0.000
195	B	209	GLU	-1	-0.848	-0.922	29.399	-0.227	-0.227	0.000	0.000	0.000	0.000
196	B	210	HIS	1	0.776	0.886	28.695	0.186	0.186	0.000	0.000	0.000	0.000
197	B	211	VAL	0	0.039	0.019	25.135	-0.018	-0.018	0.000	0.000	0.000	0.000
198	B	212	PHE	0	-0.020	-0.018	22.581	0.019	0.019	0.000	0.000	0.000	0.000
199	B	213	ASP	-1	-0.838	-0.924	21.486	-0.316	-0.316	0.000	0.000	0.000	0.000
200	B	214	GLY	0	0.025	0.055	18.359	0.021	0.021	0.000	0.000	0.000	0.000
201	B	215	PRO	0	-0.078	-0.042	13.519	-0.030	-0.030	0.000	0.000	0.000	0.000
202	B	216	HIS	0	0.011	-0.022	15.417	-0.040	-0.040	0.000	0.000	0.000	0.000
203	B	217	PRO	0	-0.033	-0.006	14.342	0.003	0.003	0.000	0.000	0.000	0.000
204	B	218	ALA	0	0.019	0.011	16.131	0.029	0.029	0.000	0.000	0.000	0.000
205	B	232	SER	0	-0.096	-0.053	33.994	0.001	0.001	0.000	0.000	0.000	0.000
206	B	233	ALA	0	-0.020	-0.048	35.474	0.003	0.003	0.000	0.000	0.000	0.000
207	B	234	ASP	-1	-0.900	-0.935	38.131	-0.068	-0.068	0.000	0.000	0.000	0.000
208	B	235	HIS	0	0.053	0.040	38.938	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	236	VAL	0	-0.033	-0.008	34.697	-0.007	-0.007	0.000	0.000	0.000	0.000
210	B	237	ALA	0	0.042	0.039	32.513	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	238	TRP	0	0.010	-0.005	31.378	-0.003	-0.003	0.000	0.000	0.000	0.000
212	B	239	SER	0	-0.085	-0.029	26.100	-0.011	-0.011	0.000	0.000	0.000	0.000
213	B	240	ILE	0	0.051	0.025	25.777	0.004	0.004	0.000	0.000	0.000	0.000
214	B	241	ASN	0	-0.019	-0.013	20.788	-0.022	-0.022	0.000	0.000	0.000	0.000
215	B	242	TYR	0	0.105	0.021	16.398	0.027	0.027	0.000	0.000	0.000	0.000
216	B	243	GLN	0	0.036	-0.002	16.953	0.053	0.053	0.000	0.000	0.000	0.000
217	B	244	ASP	-1	-0.730	-0.816	22.447	-0.254	-0.254	0.000	0.000	0.000	0.000
218	B	245	VAL	0	-0.009	0.014	25.253	0.021	0.021	0.000	0.000	0.000	0.000
219	B	246	ILE	0	-0.005	0.002	23.241	0.014	0.014	0.000	0.000	0.000	0.000
220	B	247	ALA	0	0.007	0.009	26.318	0.014	0.014	0.000	0.000	0.000	0.000
221	B	248	VAL	0	-0.001	-0.012	28.060	0.016	0.016	0.000	0.000	0.000	0.000
222	B	249	GLY	0	0.028	0.013	30.309	0.013	0.013	0.000	0.000	0.000	0.000
223	B	250	GLN	0	-0.022	-0.035	28.877	0.023	0.023	0.000	0.000	0.000	0.000
224	B	251	LEU	0	-0.090	-0.013	31.822	0.010	0.010	0.000	0.000	0.000	0.000
225	B	252	PHE	0	0.007	0.006	33.725	0.009	0.009	0.000	0.000	0.000	0.000
226	B	253	LEU	0	0.003	0.020	34.168	0.007	0.007	0.000	0.000	0.000	0.000
227	B	254	THR	0	-0.032	-0.033	34.174	0.009	0.009	0.000	0.000	0.000	0.000
228	B	255	GLY	0	0.080	0.042	36.701	0.002	0.002	0.000	0.000	0.000	0.000
229	B	256	GLU	-1	-0.855	-0.918	33.807	-0.126	-0.126	0.000	0.000	0.000	0.000
230	B	257	LEU	0	-0.003	-0.002	29.798	-0.009	-0.009	0.000	0.000	0.000	0.000
231	B	258	TYR	0	0.023	0.008	24.616	0.003	0.003	0.000	0.000	0.000	0.000
232	B	259	THR	0	-0.005	-0.012	25.761	-0.014	-0.014	0.000	0.000	0.000	0.000
233	B	260	GLN	0	0.031	0.016	23.015	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	261	ARG	1	0.825	0.883	18.658	0.321	0.321	0.000	0.000	0.000	0.000
235	B	262	VAL	0	0.024	0.023	15.397	0.001	0.001	0.000	0.000	0.000	0.000
236	B	263	VAL	0	-0.010	0.010	12.866	-0.014	-0.014	0.000	0.000	0.000	0.000
237	B	264	SER	0	-0.050	-0.043	7.994	-0.047	-0.047	0.000	0.000	0.000	0.000
238	B	265	LEU	0	0.006	0.011	8.453	0.075	0.075	0.000	0.000	0.000	0.000
239	B	266	ALA	0	0.041	0.006	3.609	-0.621	-0.444	0.001	-0.063	-0.115	0.000
240	B	267	GLY	0	0.055	0.011	2.326	0.690	1.264	0.443	-0.295	-0.722	-0.002
241	B	268	PRO	0	-0.026	-0.024	2.771	0.164	1.550	1.210	-0.856	-1.740	-0.004
242	B	269	VAL	0	-0.006	0.002	3.931	-1.591	-1.571	0.024	0.123	-0.167	0.001
243	B	270	VAL	0	-0.012	0.014	4.633	-0.726	-0.687	-0.001	-0.005	-0.033	0.000
244	B	271	ASN	0	0.001	-0.013	5.122	0.046	0.149	-0.001	-0.001	-0.100	0.000
245	B	272	LYS	1	0.825	0.902	6.926	0.092	0.092	0.000	0.000	0.000	0.000
246	B	273	PRO	0	0.042	0.037	2.609	-0.166	0.145	0.319	-0.226	-0.403	0.000
247	B	274	ARG	1	0.827	0.896	5.651	0.659	0.659	0.000	0.000	0.000	0.000
248	B	275	LEU	0	0.007	0.028	8.845	-0.056	-0.056	0.000	0.000	0.000	0.000
249	B	276	VAL	0	-0.020	-0.011	12.047	0.124	0.124	0.000	0.000	0.000	0.000
250	B	277	ARG	1	0.821	0.880	14.475	0.373	0.373	0.000	0.000	0.000	0.000
251	B	278	THR	0	-0.007	-0.020	16.649	0.035	0.035	0.000	0.000	0.000	0.000
252	B	279	VAL	0	0.023	0.024	19.185	0.002	0.002	0.000	0.000	0.000	0.000
253	B	280	MET	0	0.011	-0.004	20.595	-0.015	-0.015	0.000	0.000	0.000	0.000
254	B	281	GLY	0	0.045	0.031	21.253	0.021	0.021	0.000	0.000	0.000	0.000
255	B	282	ALA	0	0.013	0.014	18.734	0.030	0.030	0.000	0.000	0.000	0.000
256	B	283	SER	0	0.001	-0.005	19.186	0.004	0.004	0.000	0.000	0.000	0.000
257	B	284	LEU	0	0.019	-0.006	14.260	-0.016	-0.016	0.000	0.000	0.000	0.000
258	B	285	GLU	-1	-0.911	-0.960	15.373	0.020	0.020	0.000	0.000	0.000	0.000
259	B	286	GLN	0	0.007	-0.009	17.342	0.000	0.000	0.000	0.000	0.000	0.000
260	B	287	LEU	0	-0.008	0.010	14.019	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	288	VAL	0	-0.020	-0.017	11.386	-0.053	-0.053	0.000	0.000	0.000	0.000
262	B	289	ASP	-1	-0.837	-0.903	13.572	0.075	0.075	0.000	0.000	0.000	0.000
263	B	290	SER	0	-0.006	-0.011	15.219	-0.034	-0.034	0.000	0.000	0.000	0.000
264	B	291	GLU	-1	-0.802	-0.876	10.530	-0.401	-0.401	0.000	0.000	0.000	0.000
265	B	292	ILE	0	-0.057	-0.009	8.948	-0.017	-0.017	0.000	0.000	0.000	0.000
266	B	293	MET	0	-0.007	0.003	7.904	-0.059	-0.059	0.000	0.000	0.000	0.000
267	B	294	PRO	0	-0.004	-0.003	11.438	-0.031	-0.031	0.000	0.000	0.000	0.000
268	B	295	GLY	0	0.025	0.007	14.203	0.099	0.099	0.000	0.000	0.000	0.000
269	B	296	GLU	-1	-0.949	-0.953	15.226	0.481	0.481	0.000	0.000	0.000	0.000
270	B	297	VAL	0	-0.012	-0.025	10.924	0.149	0.149	0.000	0.000	0.000	0.000
271	B	298	ARG	1	0.764	0.853	11.464	-0.398	-0.398	0.000	0.000	0.000	0.000
272	B	299	ILE	0	0.035	0.021	10.884	0.016	0.016	0.000	0.000	0.000	0.000
273	B	300	ILE	0	-0.044	-0.029	10.246	0.030	0.030	0.000	0.000	0.000	0.000
274	B	301	SER	0	0.023	0.001	11.490	-0.134	-0.134	0.000	0.000	0.000	0.000
275	B	302	GLY	0	0.043	0.021	12.917	0.062	0.062	0.000	0.000	0.000	0.000
276	B	303	SER	0	-0.005	-0.004	9.971	-0.045	-0.045	0.000	0.000	0.000	0.000
277	B	304	VAL	0	0.052	0.015	7.112	0.132	0.132	0.000	0.000	0.000	0.000
278	B	305	LEU	0	-0.016	-0.015	10.217	0.108	0.108	0.000	0.000	0.000	0.000
279	B	306	SER	0	-0.066	-0.033	13.071	0.040	0.040	0.000	0.000	0.000	0.000
280	B	307	GLY	0	-0.018	0.012	13.546	0.009	0.009	0.000	0.000	0.000	0.000
281	B	308	THR	0	-0.015	-0.018	14.606	0.059	0.059	0.000	0.000	0.000	0.000
282	B	309	LYS	1	0.925	0.946	15.628	-0.126	-0.126	0.000	0.000	0.000	0.000
283	B	310	ALA	0	-0.006	0.013	15.154	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	311	THR	0	0.003	-0.009	16.958	0.036	0.036	0.000	0.000	0.000	0.000
285	B	312	GLY	0	0.074	0.031	19.528	-0.011	-0.011	0.000	0.000	0.000	0.000
286	B	313	PRO	0	0.029	0.023	22.726	-0.013	-0.013	0.000	0.000	0.000	0.000
287	B	314	HIS	1	0.828	0.890	21.024	0.027	0.027	0.000	0.000	0.000	0.000
288	B	315	ALA	0	-0.020	0.024	18.488	-0.024	-0.024	0.000	0.000	0.000	0.000
289	B	316	TYR	0	0.020	-0.005	19.385	0.003	0.003	0.000	0.000	0.000	0.000
290	B	317	LEU	0	-0.045	-0.004	15.390	-0.006	-0.006	0.000	0.000	0.000	0.000
291	B	318	GLY	0	0.035	0.022	17.726	0.024	0.024	0.000	0.000	0.000	0.000
292	B	319	ARG	1	0.816	0.879	19.536	0.191	0.191	0.000	0.000	0.000	0.000
293	B	320	TYR	0	-0.096	-0.077	20.560	-0.015	-0.015	0.000	0.000	0.000	0.000
294	B	321	HIS	0	-0.005	0.031	15.219	-0.042	-0.042	0.000	0.000	0.000	0.000
295	B	322	LEU	0	0.015	0.009	15.221	0.021	0.021	0.000	0.000	0.000	0.000
296	B	323	GLN	0	-0.016	-0.016	7.605	0.020	0.020	0.000	0.000	0.000	0.000
297	B	324	VAL	0	0.006	0.013	9.875	0.198	0.198	0.000	0.000	0.000	0.000
298	B	325	SER	0	-0.015	-0.009	6.779	-0.471	-0.471	0.000	0.000	0.000	0.000
299	B	326	VAL	0	0.016	0.014	6.299	0.264	0.264	0.000	0.000	0.000	0.000
300	B	327	LEU	0	-0.022	-0.011	6.133	0.579	0.579	0.000	0.000	0.000	0.000
301	B	328	ARG	1	1.015	1.003	8.165	-1.402	-1.402	0.000	0.000	0.000	0.000
302	B	329	GLU	-1	-0.823	-0.880	10.379	0.282	0.282	0.000	0.000	0.000	0.000
303	B	330	GLY	0	0.023	0.017	13.917	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:GLY)