FMO DATABASE

FMODB ID: ZVKYN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2846811.965851
FMO2-HF: Nuclear repulsion	2755250.447467
FMO2-HF: Total energy	-91561.518384
FMO2-MP2: Total energy	-91829.832107

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.
-9.924	-5.431	18.333	-6.932	-15.894	-0.023

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 : 0.026 / q_NPA : 0.014

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	0.004	-0.009	2.168	-0.557	0.724	5.510	-1.892	-4.900	-0.002
4	B	52	LYS	1	0.859	0.929	3.623	0.226	0.297	0.018	0.020	-0.109	0.000
5	B	53	ASN	0	0.011	0.012	7.253	0.113	0.113	0.000	0.000	0.000	0.000
6	B	54	LEU	0	-0.045	-0.014	8.981	0.007	0.007	0.000	0.000	0.000	0.000
7	B	55	TYR	0	0.006	-0.012	11.865	-0.011	-0.011	0.000	0.000	0.000	0.000
8	B	56	LEU	0	0.041	0.039	12.131	0.013	0.013	0.000	0.000	0.000	0.000
9	B	57	SER	0	0.025	-0.015	14.935	0.011	0.011	0.000	0.000	0.000	0.000
10	B	58	CYS	0	-0.058	-0.026	17.283	-0.027	-0.027	0.000	0.000	0.000	0.000
11	B	59	ASP	-1	-0.899	-0.949	18.131	0.039	0.039	0.000	0.000	0.000	0.000
12	B	60	PRO	0	-0.018	-0.005	21.125	-0.008	-0.008	0.000	0.000	0.000	0.000
13	B	86	GLY	0	0.052	0.033	12.598	0.001	0.001	0.000	0.000	0.000	0.000
14	B	87	PHE	0	-0.021	-0.023	11.918	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	88	GLY	0	0.053	0.011	11.296	-0.045	-0.045	0.000	0.000	0.000	0.000
16	B	89	VAL	0	-0.058	-0.022	9.558	0.087	0.087	0.000	0.000	0.000	0.000
17	B	90	GLY	0	0.052	0.018	6.607	-0.147	-0.147	0.000	0.000	0.000	0.000
18	B	91	LYS	1	0.863	0.939	6.495	0.166	0.166	0.000	0.000	0.000	0.000
19	B	92	VAL	0	0.035	0.020	2.107	-0.484	-1.036	3.394	-0.661	-2.181	0.003
20	B	93	VAL	0	-0.044	-0.020	3.504	-0.144	-0.007	0.004	0.060	-0.201	0.000
21	B	94	ASP	-1	-0.889	-0.930	2.453	-3.994	-2.382	2.179	-1.650	-2.141	-0.016
22	B	102	THR	0	0.002	-0.001	5.884	-0.043	-0.043	0.000	0.000	0.000	0.000
23	B	103	GLY	0	-0.126	-0.069	6.747	-0.056	-0.056	0.000	0.000	0.000	0.000
24	B	104	ASP	-1	-0.838	-0.917	5.852	0.959	0.959	0.000	0.000	0.000	0.000
25	B	105	TYR	0	-0.004	-0.013	6.390	-0.013	-0.013	0.000	0.000	0.000	0.000
26	B	106	VAL	0	-0.017	-0.021	3.859	-0.082	0.101	0.001	-0.028	-0.156	0.000
27	B	107	TRP	0	0.027	0.010	7.107	-0.176	-0.176	0.000	0.000	0.000	0.000
28	B	108	GLY	0	0.053	0.029	7.985	0.170	0.170	0.000	0.000	0.000	0.000
29	B	109	LEU	0	-0.066	-0.016	8.783	-0.091	-0.091	0.000	0.000	0.000	0.000
30	B	110	ILE	0	-0.009	0.000	6.209	-0.036	-0.036	0.000	0.000	0.000	0.000
31	B	111	GLY	0	0.025	0.012	8.650	0.040	0.040	0.000	0.000	0.000	0.000
32	B	112	TRP	0	-0.014	-0.026	11.107	0.030	0.030	0.000	0.000	0.000	0.000
33	B	113	GLU	-1	-0.901	-0.960	12.517	-0.390	-0.390	0.000	0.000	0.000	0.000
34	B	114	GLU	-1	-0.890	-0.932	11.906	-0.348	-0.348	0.000	0.000	0.000	0.000
35	B	115	TYR	0	0.021	-0.012	7.625	0.061	0.061	0.000	0.000	0.000	0.000
36	B	116	SER	0	-0.037	-0.014	6.049	0.130	0.130	0.000	0.000	0.000	0.000
37	B	117	LEU	0	0.017	0.016	4.330	-0.864	-0.717	-0.001	-0.059	-0.087	0.000
38	B	118	ILE	0	-0.005	-0.014	2.109	0.493	0.710	3.493	-1.117	-2.593	0.002
39	B	119	THR	0	0.013	0.013	2.754	-3.525	-1.643	0.302	-1.010	-1.174	-0.012
40	B	120	LYS	1	0.969	0.975	5.433	0.251	0.251	0.000	0.000	0.000	0.000
41	B	121	PRO	0	0.062	0.028	2.674	-0.841	-0.231	0.221	-0.173	-0.658	0.001
42	B	122	GLN	0	-0.023	-0.025	4.513	0.096	0.198	-0.001	-0.008	-0.093	0.000
43	B	123	GLY	0	-0.001	0.017	7.215	-0.123	-0.123	0.000	0.000	0.000	0.000
44	B	124	LEU	0	-0.016	0.004	2.396	0.369	-0.828	3.213	-0.414	-1.601	0.001
45	B	125	PHE	0	-0.003	0.013	6.259	0.152	0.152	0.000	0.000	0.000	0.000
46	B	126	LYS	1	0.880	0.913	6.224	-1.415	-1.415	0.000	0.000	0.000	0.000
47	B	127	ILE	0	-0.004	0.011	9.698	-0.076	-0.076	0.000	0.000	0.000	0.000
48	B	128	HIS	1	0.852	0.924	11.885	-0.498	-0.498	0.000	0.000	0.000	0.000
49	B	129	HIS	1	0.819	0.883	14.486	-0.251	-0.251	0.000	0.000	0.000	0.000
50	B	130	THR	0	0.010	0.001	13.251	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	131	GLU	-1	-0.835	-0.890	15.934	0.175	0.175	0.000	0.000	0.000	0.000
52	B	132	ILE	0	-0.050	-0.009	17.768	-0.025	-0.025	0.000	0.000	0.000	0.000
53	B	133	PRO	0	0.025	0.004	17.950	0.007	0.007	0.000	0.000	0.000	0.000
54	B	134	LEU	0	0.042	0.004	12.128	0.004	0.004	0.000	0.000	0.000	0.000
55	B	135	SER	0	0.008	0.009	14.672	0.017	0.017	0.000	0.000	0.000	0.000
56	B	136	TYR	0	0.038	-0.002	16.809	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	137	TYR	0	-0.031	-0.029	13.306	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	138	THR	0	-0.012	0.006	14.210	0.019	0.019	0.000	0.000	0.000	0.000
59	B	139	GLY	0	0.032	0.013	16.117	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	140	ILE	0	-0.021	-0.012	19.264	0.015	0.015	0.000	0.000	0.000	0.000
61	B	141	LEU	0	-0.009	-0.015	17.091	0.000	0.000	0.000	0.000	0.000	0.000
62	B	142	GLY	0	0.047	0.029	15.406	0.036	0.036	0.000	0.000	0.000	0.000
63	B	143	MET	0	0.022	0.031	15.621	0.000	0.000	0.000	0.000	0.000	0.000
64	B	144	VAL	0	0.015	0.022	17.205	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	145	GLY	0	0.006	-0.011	20.104	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	146	LEU	0	0.012	0.011	16.826	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	147	THR	0	0.011	-0.025	20.334	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	148	ALA	0	-0.054	-0.029	22.457	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	149	TYR	0	0.011	0.010	22.971	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	150	VAL	0	0.036	0.014	22.066	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	151	GLY	0	0.068	0.033	25.021	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	152	PHE	0	-0.057	-0.036	27.577	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	153	TYR	0	-0.020	-0.034	27.061	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	154	ASP	-1	-0.910	-0.939	27.267	0.118	0.118	0.000	0.000	0.000	0.000
75	B	155	ILE	0	0.024	0.024	27.580	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	156	CYS	0	-0.058	-0.021	30.829	-0.009	-0.009	0.000	0.000	0.000	0.000
77	B	157	SER	0	-0.033	-0.002	33.047	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	158	PRO	0	-0.001	0.018	33.371	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	159	LYS	1	0.953	0.969	36.318	-0.055	-0.055	0.000	0.000	0.000	0.000
80	B	160	LYS	1	0.907	0.928	38.281	-0.068	-0.068	0.000	0.000	0.000	0.000
81	B	161	GLY	0	0.000	0.003	40.492	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	162	GLU	-1	-0.838	-0.893	39.589	0.053	0.053	0.000	0.000	0.000	0.000
83	B	163	ARG	1	0.766	0.868	41.227	-0.037	-0.037	0.000	0.000	0.000	0.000
84	B	164	VAL	0	0.004	-0.007	35.575	0.000	0.000	0.000	0.000	0.000	0.000
85	B	165	PHE	0	-0.005	-0.003	38.484	-0.003	-0.003	0.000	0.000	0.000	0.000
86	B	166	VAL	0	0.010	0.012	32.635	0.002	0.002	0.000	0.000	0.000	0.000
87	B	167	SER	0	0.036	0.016	35.018	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	168	ALA	0	0.026	0.005	31.734	0.002	0.002	0.000	0.000	0.000	0.000
89	B	169	ALA	0	0.015	0.025	31.796	0.001	0.001	0.000	0.000	0.000	0.000
90	B	170	ALA	0	-0.012	0.000	32.182	0.003	0.003	0.000	0.000	0.000	0.000
91	B	171	GLY	0	-0.008	0.008	29.059	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	172	ALA	0	0.004	-0.004	24.194	0.005	0.005	0.000	0.000	0.000	0.000
93	B	173	VAL	0	0.071	0.026	23.975	0.005	0.005	0.000	0.000	0.000	0.000
94	B	174	GLY	0	0.055	0.027	26.330	0.005	0.005	0.000	0.000	0.000	0.000
95	B	175	GLN	0	-0.020	-0.018	28.653	0.008	0.008	0.000	0.000	0.000	0.000
96	B	176	ILE	0	-0.010	-0.001	23.780	0.002	0.002	0.000	0.000	0.000	0.000
97	B	177	VAL	0	0.006	0.016	28.081	0.004	0.004	0.000	0.000	0.000	0.000
98	B	178	GLY	0	0.033	0.012	29.868	0.001	0.001	0.000	0.000	0.000	0.000
99	B	179	GLN	0	-0.018	-0.005	29.778	0.002	0.002	0.000	0.000	0.000	0.000
100	B	180	PHE	0	0.019	0.009	24.689	0.003	0.003	0.000	0.000	0.000	0.000
101	B	181	ALA	0	0.013	0.008	30.999	0.001	0.001	0.000	0.000	0.000	0.000
102	B	182	LYS	1	0.830	0.894	34.351	-0.044	-0.044	0.000	0.000	0.000	0.000
103	B	183	GLN	0	-0.015	-0.012	30.290	0.004	0.004	0.000	0.000	0.000	0.000
104	B	184	PHE	0	-0.005	0.014	33.746	0.001	0.001	0.000	0.000	0.000	0.000
105	B	185	GLY	0	-0.033	-0.023	35.749	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	186	CYS	0	-0.081	-0.016	37.696	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	187	TYR	0	-0.035	-0.022	39.639	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	188	VAL	0	-0.014	-0.016	36.129	0.001	0.001	0.000	0.000	0.000	0.000
109	B	189	VAL	0	0.024	0.016	39.491	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	190	GLY	0	-0.005	-0.002	37.524	0.002	0.002	0.000	0.000	0.000	0.000
111	B	191	SER	0	-0.020	0.003	37.225	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	192	ALA	0	-0.004	-0.014	36.359	0.001	0.001	0.000	0.000	0.000	0.000
113	B	193	GLY	0	0.056	0.023	36.793	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	194	SER	0	0.004	-0.007	38.129	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	195	ASP	-1	-0.718	-0.840	39.666	0.004	0.004	0.000	0.000	0.000	0.000
116	B	196	GLU	-1	-0.778	-0.861	35.975	0.005	0.005	0.000	0.000	0.000	0.000
117	B	197	LYS	1	0.804	0.873	33.051	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	198	VAL	0	0.000	0.007	37.083	0.003	0.003	0.000	0.000	0.000	0.000
119	B	199	ASN	0	0.035	0.007	39.794	0.003	0.003	0.000	0.000	0.000	0.000
120	B	200	LEU	0	0.005	0.028	33.329	0.002	0.002	0.000	0.000	0.000	0.000
121	B	201	LEU	0	-0.053	-0.039	33.890	0.003	0.003	0.000	0.000	0.000	0.000
122	B	202	LYS	1	0.794	0.892	37.083	-0.021	-0.021	0.000	0.000	0.000	0.000
123	B	203	THR	0	0.002	-0.012	38.834	0.000	0.000	0.000	0.000	0.000	0.000
124	B	204	LYS	1	0.926	0.966	31.223	-0.024	-0.024	0.000	0.000	0.000	0.000
125	B	205	PHE	0	-0.046	-0.040	29.847	0.003	0.003	0.000	0.000	0.000	0.000
126	B	206	GLY	0	0.031	0.030	34.455	0.004	0.004	0.000	0.000	0.000	0.000
127	B	207	PHE	0	-0.015	-0.011	33.743	0.002	0.002	0.000	0.000	0.000	0.000
128	B	208	ASP	-1	-0.766	-0.843	38.721	0.037	0.037	0.000	0.000	0.000	0.000
129	B	209	GLU	-1	-0.835	-0.915	41.811	0.019	0.019	0.000	0.000	0.000	0.000
130	B	210	ALA	0	-0.009	-0.010	39.949	0.002	0.002	0.000	0.000	0.000	0.000
131	B	211	PHE	0	-0.006	0.010	41.479	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	212	ASN	0	0.002	-0.022	41.189	0.000	0.000	0.000	0.000	0.000	0.000
133	B	213	TYR	0	0.023	-0.009	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	214	LYS	1	0.921	0.960	38.849	0.005	0.005	0.000	0.000	0.000	0.000
135	B	215	LYS	1	0.808	0.907	44.496	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	216	GLU	-1	-0.762	-0.883	46.220	0.012	0.012	0.000	0.000	0.000	0.000
137	B	217	PRO	0	-0.004	0.020	48.074	0.000	0.000	0.000	0.000	0.000	0.000
138	B	218	ASP	-1	-0.805	-0.913	50.047	0.011	0.011	0.000	0.000	0.000	0.000
139	B	219	LEU	0	0.055	0.017	43.202	0.002	0.002	0.000	0.000	0.000	0.000
140	B	220	THR	0	0.052	0.025	46.882	0.002	0.002	0.000	0.000	0.000	0.000
141	B	221	LYS	1	0.863	0.929	48.683	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	222	ALA	0	-0.077	-0.032	46.811	0.001	0.001	0.000	0.000	0.000	0.000
143	B	223	LEU	0	0.002	-0.002	42.513	0.001	0.001	0.000	0.000	0.000	0.000
144	B	224	LYS	1	0.911	0.950	46.561	-0.020	-0.020	0.000	0.000	0.000	0.000
145	B	225	ARG	1	0.774	0.871	48.423	-0.013	-0.013	0.000	0.000	0.000	0.000
146	B	226	TYR	0	0.016	0.023	45.463	0.000	0.000	0.000	0.000	0.000	0.000
147	B	227	PHE	0	0.022	0.025	41.380	0.002	0.002	0.000	0.000	0.000	0.000
148	B	228	PRO	0	0.053	0.037	47.616	0.000	0.000	0.000	0.000	0.000	0.000
149	B	229	GLU	-1	-0.845	-0.914	49.186	0.031	0.031	0.000	0.000	0.000	0.000
150	B	230	GLY	0	0.003	0.008	47.746	0.001	0.001	0.000	0.000	0.000	0.000
151	B	231	ILE	0	-0.007	-0.018	41.219	0.001	0.001	0.000	0.000	0.000	0.000
152	B	232	ASP	-1	-0.742	-0.843	41.353	0.041	0.041	0.000	0.000	0.000	0.000
153	B	233	ILE	0	0.011	0.019	35.540	0.002	0.002	0.000	0.000	0.000	0.000
154	B	234	TYR	0	-0.041	-0.044	37.013	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	235	PHE	0	0.021	0.005	27.382	0.002	0.002	0.000	0.000	0.000	0.000
156	B	236	GLU	-1	-0.736	-0.864	32.817	0.022	0.022	0.000	0.000	0.000	0.000
157	B	237	ASN	0	-0.022	-0.034	29.351	0.006	0.006	0.000	0.000	0.000	0.000
158	B	238	VAL	0	-0.043	-0.034	31.677	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	239	GLY	0	0.054	0.028	34.492	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	240	GLY	0	0.038	0.016	36.966	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	241	PRO	0	0.103	0.041	40.258	0.003	0.003	0.000	0.000	0.000	0.000
162	B	242	MET	0	-0.041	0.000	38.918	0.002	0.002	0.000	0.000	0.000	0.000
163	B	243	LEU	0	0.009	0.013	37.863	0.002	0.002	0.000	0.000	0.000	0.000
164	B	244	GLU	-1	-0.815	-0.888	40.748	0.012	0.012	0.000	0.000	0.000	0.000
165	B	245	ALA	0	-0.015	0.003	44.060	0.001	0.001	0.000	0.000	0.000	0.000
166	B	246	VAL	0	0.013	-0.014	39.987	0.001	0.001	0.000	0.000	0.000	0.000
167	B	247	LEU	0	-0.019	-0.005	42.114	0.001	0.001	0.000	0.000	0.000	0.000
168	B	248	HIS	0	0.054	0.029	44.702	0.002	0.002	0.000	0.000	0.000	0.000
169	B	249	ASN	0	-0.100	-0.047	45.907	0.000	0.000	0.000	0.000	0.000	0.000
170	B	250	MET	0	-0.042	0.015	39.903	0.001	0.001	0.000	0.000	0.000	0.000
171	B	251	ARG	1	0.794	0.886	45.055	-0.038	-0.038	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.009	-0.028	45.497	0.001	0.001	0.000	0.000	0.000	0.000
173	B	253	LYS	1	0.907	0.956	42.258	-0.048	-0.048	0.000	0.000	0.000	0.000
174	B	254	GLY	0	0.053	0.043	41.717	0.003	0.003	0.000	0.000	0.000	0.000
175	B	255	ARG	1	0.733	0.818	36.627	-0.057	-0.057	0.000	0.000	0.000	0.000
176	B	256	ILE	0	0.006	-0.003	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	257	ALA	0	0.048	0.039	30.520	0.001	0.001	0.000	0.000	0.000	0.000
178	B	258	ALA	0	-0.047	-0.045	31.690	-0.003	-0.003	0.000	0.000	0.000	0.000
179	B	259	CYS	0	0.004	0.006	26.365	0.006	0.006	0.000	0.000	0.000	0.000
180	B	260	GLY	0	0.004	0.001	27.217	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	261	MET	0	-0.047	-0.034	29.391	0.002	0.002	0.000	0.000	0.000	0.000
182	B	262	ILE	0	-0.031	0.001	31.544	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	263	SER	0	-0.030	-0.043	33.586	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	264	GLN	0	0.004	0.021	36.506	0.003	0.003	0.000	0.000	0.000	0.000
185	B	265	TYR	0	-0.026	0.002	35.255	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	266	ASN	0	0.000	-0.038	32.704	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	267	LEU	0	0.022	0.020	32.664	0.001	0.001	0.000	0.000	0.000	0.000
188	B	268	GLU	-1	-0.875	-0.932	36.658	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	269	LYS	1	0.898	0.968	39.147	0.004	0.004	0.000	0.000	0.000	0.000
190	B	270	PRO	0	-0.025	-0.019	36.695	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	271	GLU	-1	-0.879	-0.938	39.344	0.001	0.001	0.000	0.000	0.000	0.000
192	B	272	GLY	0	-0.047	-0.015	40.940	0.002	0.002	0.000	0.000	0.000	0.000
193	B	273	VAL	0	-0.044	-0.021	40.897	0.001	0.001	0.000	0.000	0.000	0.000
194	B	274	HIS	0	-0.041	-0.049	43.984	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	275	ASN	0	0.015	-0.014	45.836	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	276	LEU	0	0.049	0.009	41.473	0.002	0.002	0.000	0.000	0.000	0.000
197	B	277	PHE	0	0.050	0.043	45.307	0.002	0.002	0.000	0.000	0.000	0.000
198	B	278	LEU	0	-0.009	-0.002	47.099	0.001	0.001	0.000	0.000	0.000	0.000
199	B	279	ILE	0	-0.016	-0.011	41.251	0.001	0.001	0.000	0.000	0.000	0.000
200	B	280	VAL	0	0.003	0.005	45.228	0.002	0.002	0.000	0.000	0.000	0.000
201	B	281	GLY	0	0.026	0.012	47.859	0.001	0.001	0.000	0.000	0.000	0.000
202	B	282	LYS	1	0.791	0.889	46.587	-0.026	-0.026	0.000	0.000	0.000	0.000
203	B	283	ARG	1	0.855	0.927	45.467	-0.031	-0.031	0.000	0.000	0.000	0.000
204	B	284	ILE	0	-0.018	0.006	40.642	0.002	0.002	0.000	0.000	0.000	0.000
205	B	285	ARG	1	0.804	0.894	33.511	-0.070	-0.070	0.000	0.000	0.000	0.000
206	B	286	LEU	0	-0.030	-0.019	35.634	0.000	0.000	0.000	0.000	0.000	0.000
207	B	287	GLU	-1	-0.827	-0.903	31.229	0.071	0.071	0.000	0.000	0.000	0.000
208	B	288	GLY	0	0.007	0.018	30.398	0.000	0.000	0.000	0.000	0.000	0.000
209	B	289	PHE	0	-0.023	-0.010	24.522	0.005	0.005	0.000	0.000	0.000	0.000
210	B	290	LEU	0	0.066	0.037	21.249	-0.008	-0.008	0.000	0.000	0.000	0.000
211	B	291	VAL	0	0.015	-0.003	18.381	0.012	0.012	0.000	0.000	0.000	0.000
212	B	292	PHE	0	-0.011	-0.021	15.235	0.024	0.024	0.000	0.000	0.000	0.000
213	B	293	ASP	-1	-0.884	-0.928	17.696	0.142	0.142	0.000	0.000	0.000	0.000
214	B	294	HIS	0	-0.044	-0.031	19.319	0.008	0.008	0.000	0.000	0.000	0.000
215	B	295	TYR	0	-0.024	-0.020	13.999	0.017	0.017	0.000	0.000	0.000	0.000
216	B	296	GLY	0	-0.004	-0.002	15.708	0.035	0.035	0.000	0.000	0.000	0.000
217	B	297	SER	0	0.025	0.018	17.532	0.004	0.004	0.000	0.000	0.000	0.000
218	B	298	TYR	0	-0.069	-0.047	13.532	-0.016	-0.016	0.000	0.000	0.000	0.000
219	B	299	PRO	0	-0.005	-0.006	15.807	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	300	GLU	-1	-0.891	-0.948	17.717	0.246	0.246	0.000	0.000	0.000	0.000
221	B	301	PHE	0	-0.075	-0.025	17.774	-0.023	-0.023	0.000	0.000	0.000	0.000
222	B	302	GLU	-1	-0.776	-0.873	15.460	0.345	0.345	0.000	0.000	0.000	0.000
223	B	303	GLU	-1	-0.859	-0.900	19.303	0.221	0.221	0.000	0.000	0.000	0.000
224	B	304	LYS	1	0.866	0.949	20.697	-0.176	-0.176	0.000	0.000	0.000	0.000
225	B	305	VAL	0	-0.046	-0.031	24.605	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	306	VAL	0	0.004	0.015	23.201	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	340	VAL	0	-0.030	-0.032	29.797	0.002	0.002	0.000	0.000	0.000	0.000
228	B	341	GLY	0	0.031	0.020	27.897	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	342	LYS	1	0.844	0.923	23.193	-0.057	-0.057	0.000	0.000	0.000	0.000
230	B	343	GLN	0	0.001	-0.002	23.428	0.009	0.009	0.000	0.000	0.000	0.000
231	B	344	VAL	0	0.001	0.015	17.511	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	345	VAL	0	0.012	0.020	17.748	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	346	VAL	0	-0.043	-0.033	16.707	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	347	VAL	0	0.058	0.044	13.156	-0.006	-0.006	0.000	0.000	0.000	0.000
235	B	348	SER	0	-0.024	-0.023	13.422	-0.026	-0.026	0.000	0.000	0.000	0.000
236	B	349	ARG	1	0.947	0.984	13.848	0.109	0.109	0.000	0.000	0.000	0.000

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