FMO DATABASE

FMODB ID: R8658

Calculation Name: 4MKR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MKR

Chain ID: B

ChEMBL ID:

UniProt ID: A0A096

Base Structure: X-ray

Registration Date: 2023-09-23

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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2851558.82593
FMO2-HF: Nuclear repulsion	2759996.624072
FMO2-HF: Total energy	-91562.201859
FMO2-MP2: Total energy	-91830.506485

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:49:VAL)

Summations of interaction energy for fragment #1(B:49:VAL)

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.
-16.281	-5.861	12.963	-7.947	-15.437	-0.043

Interaction energy analysis for fragmet #1(B:49:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.017

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	51	LEU	0	0.018	0.000	2.366	-1.663	1.444	1.908	-1.500	-3.515	0.001
4	B	52	LYS	1	0.818	0.900	4.084	0.559	0.650	0.001	-0.026	-0.066	0.000
5	B	53	ASN	0	-0.001	0.003	7.784	-0.028	-0.028	0.000	0.000	0.000	0.000
6	B	54	LEU	0	-0.045	-0.022	9.870	0.048	0.048	0.000	0.000	0.000	0.000
7	B	55	TYR	0	0.004	-0.011	12.581	0.045	0.045	0.000	0.000	0.000	0.000
8	B	56	LEU	0	0.024	0.022	12.569	-0.021	-0.021	0.000	0.000	0.000	0.000
9	B	57	SER	0	0.020	-0.004	15.454	0.027	0.027	0.000	0.000	0.000	0.000
10	B	58	CYS	0	-0.038	-0.030	17.916	-0.026	-0.026	0.000	0.000	0.000	0.000
11	B	59	ASP	-1	-0.878	-0.938	18.187	-0.071	-0.071	0.000	0.000	0.000	0.000
12	B	60	PRO	0	-0.019	-0.002	21.091	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	86	GLY	0	0.058	0.034	13.106	0.012	0.012	0.000	0.000	0.000	0.000
14	B	87	PHE	0	-0.039	-0.031	12.367	-0.036	-0.036	0.000	0.000	0.000	0.000
15	B	88	GLY	0	0.024	-0.002	11.764	-0.017	-0.017	0.000	0.000	0.000	0.000
16	B	89	VAL	0	-0.041	-0.017	10.440	0.063	0.063	0.000	0.000	0.000	0.000
17	B	90	GLY	0	0.061	0.022	7.766	-0.102	-0.102	0.000	0.000	0.000	0.000
18	B	91	LYS	1	0.842	0.929	7.046	0.521	0.521	0.000	0.000	0.000	0.000
19	B	92	VAL	0	0.022	0.015	2.227	-0.908	-0.846	2.281	-0.571	-1.772	0.003
20	B	93	VAL	0	-0.085	-0.034	3.906	0.069	0.237	0.000	-0.026	-0.143	0.000
21	B	94	ASP	-1	-0.879	-0.931	2.670	-5.829	-2.362	1.440	-2.115	-2.793	-0.026
22	B	102	THR	0	-0.012	-0.007	5.918	-0.048	-0.048	0.000	0.000	0.000	0.000
23	B	103	GLY	0	-0.045	-0.043	6.769	-0.032	-0.032	0.000	0.000	0.000	0.000
24	B	104	ASP	-1	-0.867	-0.925	5.850	0.480	0.480	0.000	0.000	0.000	0.000
25	B	105	TYR	0	0.014	0.003	6.803	-0.099	-0.099	0.000	0.000	0.000	0.000
26	B	106	VAL	0	-0.008	-0.014	4.890	0.127	0.127	0.000	0.000	0.000	0.000
27	B	107	TRP	0	0.034	0.015	8.036	-0.156	-0.156	0.000	0.000	0.000	0.000
28	B	108	GLY	0	0.034	0.014	8.482	0.144	0.144	0.000	0.000	0.000	0.000
29	B	109	LEU	0	-0.053	-0.008	9.479	-0.066	-0.066	0.000	0.000	0.000	0.000
30	B	110	ILE	0	-0.016	-0.005	6.650	-0.072	-0.072	0.000	0.000	0.000	0.000
31	B	111	GLY	0	0.005	0.007	8.857	0.071	0.071	0.000	0.000	0.000	0.000
32	B	112	TRP	0	0.014	-0.004	10.932	0.029	0.029	0.000	0.000	0.000	0.000
33	B	113	GLU	-1	-0.882	-0.953	12.690	-0.499	-0.499	0.000	0.000	0.000	0.000
34	B	114	GLU	-1	-0.843	-0.892	12.616	-0.525	-0.525	0.000	0.000	0.000	0.000
35	B	115	TYR	0	-0.013	-0.025	8.028	0.027	0.027	0.000	0.000	0.000	0.000
36	B	116	SER	0	-0.003	-0.011	6.376	0.141	0.141	0.000	0.000	0.000	0.000
37	B	117	LEU	0	0.000	0.014	3.593	-1.028	-0.719	0.002	-0.116	-0.195	0.000
38	B	118	ILE	0	0.001	-0.007	2.392	0.055	1.352	1.307	-0.736	-1.868	0.002
39	B	119	THR	0	0.030	0.010	2.145	-5.266	-4.069	3.591	-2.244	-2.545	-0.027
40	B	120	LYS	1	0.958	0.975	4.597	0.291	0.414	-0.001	-0.005	-0.117	0.000
41	B	121	PRO	0	0.055	0.027	2.414	-1.508	-0.788	0.720	-0.317	-1.123	0.003
42	B	122	GLN	0	-0.027	-0.026	4.229	-0.022	0.096	0.000	-0.020	-0.097	0.000
43	B	123	GLY	0	0.001	0.018	7.369	-0.100	-0.100	0.000	0.000	0.000	0.000
44	B	124	LEU	0	-0.014	0.007	2.400	-0.226	-0.465	1.714	-0.271	-1.203	0.001
45	B	125	PHE	0	0.008	0.016	6.352	0.230	0.230	0.000	0.000	0.000	0.000
46	B	126	LYS	1	0.890	0.921	6.040	-1.265	-1.265	0.000	0.000	0.000	0.000
47	B	127	ILE	0	-0.033	-0.003	9.646	-0.036	-0.036	0.000	0.000	0.000	0.000
48	B	128	HIS	1	0.878	0.932	12.250	-0.324	-0.324	0.000	0.000	0.000	0.000
49	B	129	HIS	1	0.786	0.879	14.900	-0.130	-0.130	0.000	0.000	0.000	0.000
50	B	130	THR	0	0.024	-0.004	13.830	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	131	GLU	-1	-0.842	-0.898	16.675	0.062	0.062	0.000	0.000	0.000	0.000
52	B	132	ILE	0	-0.038	-0.002	18.740	-0.013	-0.013	0.000	0.000	0.000	0.000
53	B	133	PRO	0	-0.006	-0.019	18.623	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	134	LEU	0	0.076	0.035	13.142	0.000	0.000	0.000	0.000	0.000	0.000
55	B	135	SER	0	0.007	0.006	15.531	0.003	0.003	0.000	0.000	0.000	0.000
56	B	136	TYR	0	0.014	-0.007	17.681	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	137	TYR	0	-0.023	-0.038	13.722	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	138	THR	0	-0.017	-0.004	14.406	0.011	0.011	0.000	0.000	0.000	0.000
59	B	139	GLY	0	0.023	0.003	16.052	-0.006	-0.006	0.000	0.000	0.000	0.000
60	B	140	ILE	0	-0.033	-0.014	19.292	0.015	0.015	0.000	0.000	0.000	0.000
61	B	141	LEU	0	-0.012	-0.017	17.630	0.009	0.009	0.000	0.000	0.000	0.000
62	B	142	GLY	0	0.067	0.039	15.533	0.024	0.024	0.000	0.000	0.000	0.000
63	B	143	MET	0	-0.015	0.018	15.672	0.011	0.011	0.000	0.000	0.000	0.000
64	B	144	VAL	0	0.013	0.018	17.263	0.007	0.007	0.000	0.000	0.000	0.000
65	B	145	GLY	0	0.014	-0.008	20.136	0.001	0.001	0.000	0.000	0.000	0.000
66	B	146	LEU	0	0.016	0.016	16.989	0.002	0.002	0.000	0.000	0.000	0.000
67	B	147	THR	0	0.008	-0.022	20.492	0.004	0.004	0.000	0.000	0.000	0.000
68	B	148	ALA	0	-0.035	-0.023	22.603	0.000	0.000	0.000	0.000	0.000	0.000
69	B	149	TYR	0	-0.056	-0.043	22.952	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	150	VAL	0	0.034	0.015	22.621	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	151	GLY	0	0.062	0.029	25.412	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	152	PHE	0	-0.026	-0.024	27.700	-0.005	-0.005	0.000	0.000	0.000	0.000
73	B	153	TYR	0	-0.025	-0.033	27.435	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	154	ASP	-1	-0.896	-0.921	27.854	0.087	0.087	0.000	0.000	0.000	0.000
75	B	155	ILE	0	0.042	0.023	27.782	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	156	CYS	0	-0.060	-0.019	30.913	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	157	SER	0	-0.029	-0.008	32.962	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	158	PRO	0	-0.036	0.015	33.350	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	159	LYS	1	0.968	0.978	36.294	-0.036	-0.036	0.000	0.000	0.000	0.000
80	B	160	LYS	1	0.911	0.941	38.446	-0.040	-0.040	0.000	0.000	0.000	0.000
81	B	161	GLY	0	0.010	0.004	40.545	0.000	0.000	0.000	0.000	0.000	0.000
82	B	162	GLU	-1	-0.830	-0.889	39.862	0.032	0.032	0.000	0.000	0.000	0.000
83	B	163	ARG	1	0.727	0.830	41.495	-0.019	-0.019	0.000	0.000	0.000	0.000
84	B	164	VAL	0	0.039	0.013	35.613	0.000	0.000	0.000	0.000	0.000	0.000
85	B	165	PHE	0	-0.011	-0.006	38.504	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	166	VAL	0	0.009	0.006	32.831	0.002	0.002	0.000	0.000	0.000	0.000
87	B	167	SER	0	0.013	0.000	35.166	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	168	ALA	0	0.034	0.010	32.441	0.000	0.000	0.000	0.000	0.000	0.000
89	B	169	ALA	0	0.010	0.018	32.228	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	170	ALA	0	-0.013	-0.005	32.317	0.000	0.000	0.000	0.000	0.000	0.000
91	B	171	GLY	0	0.012	0.019	29.253	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	172	ALA	0	-0.007	-0.009	24.535	0.006	0.006	0.000	0.000	0.000	0.000
93	B	173	VAL	0	0.080	0.034	23.974	0.005	0.005	0.000	0.000	0.000	0.000
94	B	174	GLY	0	0.037	0.020	26.298	0.006	0.006	0.000	0.000	0.000	0.000
95	B	175	GLN	0	-0.008	-0.012	28.657	0.006	0.006	0.000	0.000	0.000	0.000
96	B	176	ILE	0	-0.009	0.005	23.711	0.002	0.002	0.000	0.000	0.000	0.000
97	B	177	VAL	0	0.024	0.025	28.010	0.006	0.006	0.000	0.000	0.000	0.000
98	B	178	GLY	0	0.020	0.010	29.994	0.003	0.003	0.000	0.000	0.000	0.000
99	B	179	GLN	0	-0.009	-0.013	29.751	0.001	0.001	0.000	0.000	0.000	0.000
100	B	180	PHE	0	0.015	0.009	24.675	0.003	0.003	0.000	0.000	0.000	0.000
101	B	181	ALA	0	0.030	0.013	30.952	0.003	0.003	0.000	0.000	0.000	0.000
102	B	182	LYS	1	0.820	0.895	34.258	-0.013	-0.013	0.000	0.000	0.000	0.000
103	B	183	GLN	0	-0.013	-0.013	30.166	0.005	0.005	0.000	0.000	0.000	0.000
104	B	184	PHE	0	-0.008	0.006	33.646	0.002	0.002	0.000	0.000	0.000	0.000
105	B	185	GLY	0	-0.013	0.001	35.619	0.001	0.001	0.000	0.000	0.000	0.000
106	B	186	CYS	0	-0.064	-0.014	37.857	0.001	0.001	0.000	0.000	0.000	0.000
107	B	187	TYR	0	-0.050	-0.027	39.689	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	188	VAL	0	-0.025	-0.019	36.133	0.001	0.001	0.000	0.000	0.000	0.000
109	B	189	VAL	0	0.014	0.012	39.409	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	190	GLY	0	-0.003	-0.003	37.616	0.001	0.001	0.000	0.000	0.000	0.000
111	B	191	SER	0	-0.035	-0.014	37.367	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	192	ALA	0	-0.004	-0.009	36.792	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	193	GLY	0	0.068	0.032	37.469	0.001	0.001	0.000	0.000	0.000	0.000
114	B	194	SER	0	-0.004	-0.014	38.215	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	195	ASP	-1	-0.727	-0.841	39.720	-0.022	-0.022	0.000	0.000	0.000	0.000
116	B	196	GLU	-1	-0.798	-0.867	36.140	-0.037	-0.037	0.000	0.000	0.000	0.000
117	B	197	LYS	1	0.813	0.878	33.060	0.041	0.041	0.000	0.000	0.000	0.000
118	B	198	VAL	0	0.009	0.013	37.232	0.003	0.003	0.000	0.000	0.000	0.000
119	B	199	ASN	0	0.039	0.010	40.053	0.003	0.003	0.000	0.000	0.000	0.000
120	B	200	LEU	0	-0.012	0.021	33.788	0.002	0.002	0.000	0.000	0.000	0.000
121	B	201	LEU	0	-0.044	-0.034	33.909	0.002	0.002	0.000	0.000	0.000	0.000
122	B	202	LYS	1	0.789	0.887	37.130	0.005	0.005	0.000	0.000	0.000	0.000
123	B	203	THR	0	0.000	-0.020	39.086	0.000	0.000	0.000	0.000	0.000	0.000
124	B	204	LYS	1	0.938	0.979	32.427	0.029	0.029	0.000	0.000	0.000	0.000
125	B	205	PHE	0	-0.046	-0.037	30.394	0.000	0.000	0.000	0.000	0.000	0.000
126	B	206	GLY	0	0.025	0.023	34.717	0.003	0.003	0.000	0.000	0.000	0.000
127	B	207	PHE	0	-0.010	-0.007	33.790	0.003	0.003	0.000	0.000	0.000	0.000
128	B	208	ASP	-1	-0.781	-0.853	38.766	0.010	0.010	0.000	0.000	0.000	0.000
129	B	209	GLU	-1	-0.813	-0.910	41.823	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	210	ALA	0	-0.014	0.003	40.255	0.000	0.000	0.000	0.000	0.000	0.000
131	B	211	PHE	0	0.012	0.007	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	212	ASN	0	-0.001	-0.029	41.510	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	213	TYR	0	0.059	0.009	38.248	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	214	LYS	1	0.874	0.937	38.951	0.035	0.035	0.000	0.000	0.000	0.000
135	B	215	LYS	1	0.827	0.902	44.665	0.022	0.022	0.000	0.000	0.000	0.000
136	B	216	GLU	-1	-0.767	-0.869	46.552	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	217	PRO	0	-0.016	0.002	48.202	0.000	0.000	0.000	0.000	0.000	0.000
138	B	218	ASP	-1	-0.728	-0.856	49.978	-0.004	-0.004	0.000	0.000	0.000	0.000
139	B	219	LEU	0	0.046	0.018	43.327	0.001	0.001	0.000	0.000	0.000	0.000
140	B	220	THR	0	-0.021	-0.019	47.071	0.002	0.002	0.000	0.000	0.000	0.000
141	B	221	LYS	1	0.870	0.919	49.051	0.008	0.008	0.000	0.000	0.000	0.000
142	B	222	ALA	0	-0.081	-0.022	46.854	0.000	0.000	0.000	0.000	0.000	0.000
143	B	223	LEU	0	-0.009	-0.006	42.672	0.001	0.001	0.000	0.000	0.000	0.000
144	B	224	LYS	1	0.922	0.954	46.702	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	225	ARG	1	0.785	0.882	48.217	0.007	0.007	0.000	0.000	0.000	0.000
146	B	226	TYR	0	-0.003	0.016	45.508	0.000	0.000	0.000	0.000	0.000	0.000
147	B	227	PHE	0	0.033	0.025	41.667	0.002	0.002	0.000	0.000	0.000	0.000
148	B	228	PRO	0	0.047	0.035	47.863	0.000	0.000	0.000	0.000	0.000	0.000
149	B	229	GLU	-1	-0.839	-0.914	49.073	0.016	0.016	0.000	0.000	0.000	0.000
150	B	230	GLY	0	0.017	0.019	47.958	0.001	0.001	0.000	0.000	0.000	0.000
151	B	231	ILE	0	-0.031	-0.022	41.365	0.000	0.000	0.000	0.000	0.000	0.000
152	B	232	ASP	-1	-0.767	-0.859	41.766	0.022	0.022	0.000	0.000	0.000	0.000
153	B	233	ILE	0	-0.011	-0.005	35.871	0.002	0.002	0.000	0.000	0.000	0.000
154	B	234	TYR	0	-0.037	-0.054	37.135	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	235	PHE	0	0.036	0.019	27.319	0.002	0.002	0.000	0.000	0.000	0.000
156	B	236	GLU	-1	-0.728	-0.841	32.742	-0.007	-0.007	0.000	0.000	0.000	0.000
157	B	237	ASN	0	-0.018	-0.025	29.563	0.002	0.002	0.000	0.000	0.000	0.000
158	B	238	VAL	0	-0.045	-0.036	31.970	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	239	GLY	0	0.056	0.027	35.113	-0.002	-0.002	0.000	0.000	0.000	0.000
160	B	240	GLY	0	0.069	0.030	37.474	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	241	PRO	0	0.074	0.023	40.864	0.003	0.003	0.000	0.000	0.000	0.000
162	B	242	MET	0	-0.040	0.003	39.091	0.002	0.002	0.000	0.000	0.000	0.000
163	B	243	LEU	0	0.019	0.020	38.189	0.002	0.002	0.000	0.000	0.000	0.000
164	B	244	GLU	-1	-0.815	-0.885	40.994	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	245	ALA	0	0.024	0.019	44.529	0.002	0.002	0.000	0.000	0.000	0.000
166	B	246	VAL	0	0.018	0.002	40.364	0.001	0.001	0.000	0.000	0.000	0.000
167	B	247	LEU	0	-0.012	-0.003	42.320	0.002	0.002	0.000	0.000	0.000	0.000
168	B	248	HIS	0	0.022	0.022	44.905	0.003	0.003	0.000	0.000	0.000	0.000
169	B	249	ASN	0	-0.087	-0.062	45.933	0.001	0.001	0.000	0.000	0.000	0.000
170	B	250	MET	0	-0.067	0.019	39.835	0.001	0.001	0.000	0.000	0.000	0.000
171	B	251	ARG	1	0.849	0.909	45.304	-0.019	-0.019	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.005	-0.021	45.888	0.001	0.001	0.000	0.000	0.000	0.000
173	B	253	LYS	1	0.896	0.954	42.378	-0.034	-0.034	0.000	0.000	0.000	0.000
174	B	254	GLY	0	0.048	0.031	42.099	0.002	0.002	0.000	0.000	0.000	0.000
175	B	255	ARG	1	0.709	0.801	37.032	-0.035	-0.035	0.000	0.000	0.000	0.000
176	B	256	ILE	0	-0.009	-0.017	35.690	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	257	ALA	0	0.059	0.038	30.745	0.002	0.002	0.000	0.000	0.000	0.000
178	B	258	ALA	0	-0.020	-0.026	31.807	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	259	CYS	0	-0.013	0.000	26.503	0.005	0.005	0.000	0.000	0.000	0.000
180	B	260	GLY	0	-0.004	-0.001	27.359	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	261	MET	0	-0.056	-0.024	29.804	0.004	0.004	0.000	0.000	0.000	0.000
182	B	262	ILE	0	-0.025	-0.012	31.800	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	263	SER	0	-0.039	-0.041	34.067	0.001	0.001	0.000	0.000	0.000	0.000
184	B	264	GLN	0	0.014	0.024	36.876	0.002	0.002	0.000	0.000	0.000	0.000
185	B	265	TYR	0	-0.020	0.003	35.671	-0.005	-0.005	0.000	0.000	0.000	0.000
186	B	266	ASN	0	-0.016	-0.034	33.380	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	267	LEU	0	0.025	0.020	33.095	0.002	0.002	0.000	0.000	0.000	0.000
188	B	268	GLU	-1	-0.876	-0.932	37.100	-0.030	-0.030	0.000	0.000	0.000	0.000
189	B	269	LYS	1	0.919	0.967	39.487	0.016	0.016	0.000	0.000	0.000	0.000
190	B	270	PRO	0	-0.038	-0.026	36.799	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	271	GLU	-1	-0.868	-0.934	39.346	-0.016	-0.016	0.000	0.000	0.000	0.000
192	B	272	GLY	0	-0.042	-0.017	41.369	0.002	0.002	0.000	0.000	0.000	0.000
193	B	273	VAL	0	-0.036	-0.030	40.589	0.000	0.000	0.000	0.000	0.000	0.000
194	B	274	HIS	0	-0.004	-0.020	43.967	0.001	0.001	0.000	0.000	0.000	0.000
195	B	275	ASN	0	-0.061	-0.055	46.184	0.002	0.002	0.000	0.000	0.000	0.000
196	B	276	LEU	0	0.018	0.011	41.486	0.002	0.002	0.000	0.000	0.000	0.000
197	B	277	PHE	0	0.025	0.015	45.382	0.002	0.002	0.000	0.000	0.000	0.000
198	B	278	LEU	0	-0.005	0.001	47.242	0.002	0.002	0.000	0.000	0.000	0.000
199	B	279	ILE	0	0.000	0.003	41.441	0.001	0.001	0.000	0.000	0.000	0.000
200	B	280	VAL	0	0.027	0.020	45.272	0.002	0.002	0.000	0.000	0.000	0.000
201	B	281	GLY	0	0.026	0.017	47.727	0.001	0.001	0.000	0.000	0.000	0.000
202	B	282	LYS	1	0.791	0.881	46.760	-0.011	-0.011	0.000	0.000	0.000	0.000
203	B	283	ARG	1	0.863	0.927	45.756	-0.020	-0.020	0.000	0.000	0.000	0.000
204	B	284	ILE	0	-0.031	-0.001	40.903	0.002	0.002	0.000	0.000	0.000	0.000
205	B	285	ARG	1	0.779	0.882	33.692	-0.047	-0.047	0.000	0.000	0.000	0.000
206	B	286	LEU	0	-0.018	-0.014	36.070	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	287	GLU	-1	-0.842	-0.910	31.670	0.052	0.052	0.000	0.000	0.000	0.000
208	B	288	GLY	0	0.007	0.007	30.314	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	289	PHE	0	-0.026	0.005	24.366	0.005	0.005	0.000	0.000	0.000	0.000
210	B	290	LEU	0	0.040	0.024	20.935	-0.012	-0.012	0.000	0.000	0.000	0.000
211	B	291	VAL	0	-0.007	-0.001	18.152	0.014	0.014	0.000	0.000	0.000	0.000
212	B	292	PHE	0	0.024	-0.011	14.969	0.019	0.019	0.000	0.000	0.000	0.000
213	B	293	ASP	-1	-0.842	-0.928	17.727	0.112	0.112	0.000	0.000	0.000	0.000
214	B	294	HIS	0	-0.034	-0.031	19.594	0.013	0.013	0.000	0.000	0.000	0.000
215	B	295	TYR	0	-0.040	-0.016	14.296	0.005	0.005	0.000	0.000	0.000	0.000
216	B	296	GLY	0	-0.018	-0.004	15.877	0.030	0.030	0.000	0.000	0.000	0.000
217	B	297	SER	0	0.025	0.015	17.700	0.010	0.010	0.000	0.000	0.000	0.000
218	B	298	TYR	0	-0.050	-0.039	13.422	-0.024	-0.024	0.000	0.000	0.000	0.000
219	B	299	PRO	0	-0.027	-0.016	16.292	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	300	GLU	-1	-0.852	-0.935	18.124	0.191	0.191	0.000	0.000	0.000	0.000
221	B	301	PHE	0	-0.052	0.012	17.735	-0.027	-0.027	0.000	0.000	0.000	0.000
222	B	302	GLU	-1	-0.761	-0.855	15.304	0.182	0.182	0.000	0.000	0.000	0.000
223	B	303	GLU	-1	-0.851	-0.903	19.052	0.124	0.124	0.000	0.000	0.000	0.000
224	B	304	LYS	1	0.853	0.935	21.451	-0.076	-0.076	0.000	0.000	0.000	0.000
225	B	305	VAL	0	-0.021	-0.013	24.730	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	306	VAL	0	0.003	0.013	23.484	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	340	VAL	0	0.011	-0.010	29.888	0.003	0.003	0.000	0.000	0.000	0.000
228	B	341	GLY	0	0.020	0.006	28.459	0.001	0.001	0.000	0.000	0.000	0.000
229	B	342	LYS	1	0.824	0.924	23.971	0.011	0.011	0.000	0.000	0.000	0.000
230	B	343	GLN	0	-0.004	0.000	23.826	0.007	0.007	0.000	0.000	0.000	0.000
231	B	344	VAL	0	0.005	0.017	18.156	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	345	VAL	0	-0.006	0.006	18.279	0.006	0.006	0.000	0.000	0.000	0.000
233	B	346	VAL	0	-0.023	-0.024	17.400	-0.012	-0.012	0.000	0.000	0.000	0.000
234	B	347	VAL	0	0.047	0.042	13.490	0.008	0.008	0.000	0.000	0.000	0.000
235	B	348	SER	0	-0.004	-0.007	13.682	-0.028	-0.028	0.000	0.000	0.000	0.000
236	B	349	ARG	1	0.948	0.981	15.339	0.223	0.223	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:49:VAL)