FMO DATABASE

FMODB ID: 173QZ

Calculation Name: 5WIR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WIR

Chain ID: B

ChEMBL ID:

UniProt ID: Q8NA31

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2348831.521696
FMO2-HF: Nuclear repulsion	2265083.639937
FMO2-HF: Total energy	-83747.881758
FMO2-MP2: Total energy	-83986.175349

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:61:SER)

Summations of interaction energy for fragment #1(B:61:SER)

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.
-2.902	-1.18	-0.008	-0.932	-0.782	0

Interaction energy analysis for fragmet #1(B:61:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.039

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].
3	B	63	ASP	-1	-0.842	-0.928	3.549	-3.660	-1.938	-0.008	-0.932	-0.782
4	B	64	ALA	0	0.030	0.012	6.345	0.474	0.474	0.000	0.000	0.000
5	B	65	GLY	0	-0.014	0.000	8.658	0.227	0.227	0.000	0.000	0.000
6	B	66	LEU	0	0.017	-0.012	9.838	0.136	0.136	0.000	0.000	0.000
7	B	67	VAL	0	-0.038	-0.004	8.402	0.128	0.128	0.000	0.000	0.000
8	B	68	ALA	0	0.051	0.027	11.298	0.154	0.154	0.000	0.000	0.000
9	B	69	GLU	-1	-0.969	-0.987	14.146	-0.588	-0.588	0.000	0.000	0.000
10	B	70	ALA	0	-0.025	-0.014	14.154	0.088	0.088	0.000	0.000	0.000
11	B	71	GLU	-1	-0.947	-0.976	14.634	-0.210	-0.210	0.000	0.000	0.000
12	B	72	ALA	0	0.009	0.015	17.236	0.057	0.057	0.000	0.000	0.000
13	B	73	VAL	0	-0.041	-0.024	19.168	0.045	0.045	0.000	0.000	0.000
14	B	74	ALA	0	-0.012	-0.004	18.968	0.042	0.042	0.000	0.000	0.000
15	B	75	ALA	0	0.020	0.009	20.963	0.037	0.037	0.000	0.000	0.000
16	B	76	GLY	0	0.007	-0.003	23.354	0.025	0.025	0.000	0.000	0.000
17	B	77	TRP	0	-0.047	-0.037	19.378	0.021	0.021	0.000	0.000	0.000
18	B	78	MET	0	-0.017	-0.005	22.011	0.028	0.028	0.000	0.000	0.000
19	B	79	LEU	0	0.012	0.022	26.480	0.017	0.017	0.000	0.000	0.000
20	B	80	ASP	-1	-0.748	-0.858	29.288	-0.110	-0.110	0.000	0.000	0.000
21	B	81	PHE	0	-0.010	0.000	28.871	0.011	0.011	0.000	0.000	0.000
22	B	82	LEU	0	0.020	0.009	28.390	0.013	0.013	0.000	0.000	0.000
23	B	83	CYS	0	-0.004	-0.001	32.025	0.009	0.009	0.000	0.000	0.000
24	B	84	LEU	0	0.011	0.003	33.227	0.008	0.008	0.000	0.000	0.000
25	B	85	SER	0	-0.053	-0.033	33.174	0.009	0.009	0.000	0.000	0.000
26	B	86	LEU	0	-0.008	0.012	35.829	0.006	0.006	0.000	0.000	0.000
27	B	87	CYS	0	-0.005	-0.010	37.844	0.004	0.004	0.000	0.000	0.000
28	B	88	ARG	1	0.870	0.895	34.667	0.062	0.062	0.000	0.000	0.000
29	B	89	ALA	0	-0.011	0.001	39.544	0.004	0.004	0.000	0.000	0.000
30	B	90	PHE	0	0.010	-0.003	41.406	0.003	0.003	0.000	0.000	0.000
31	B	91	ARG	1	0.824	0.900	43.549	0.040	0.040	0.000	0.000	0.000
32	B	92	ASP	-1	-0.798	-0.875	42.926	-0.031	-0.031	0.000	0.000	0.000
33	B	93	GLY	0	0.041	0.033	45.902	0.003	0.003	0.000	0.000	0.000
34	B	94	ARG	1	0.788	0.879	39.149	0.033	0.033	0.000	0.000	0.000
35	B	95	SER	0	0.058	0.004	42.422	-0.002	-0.002	0.000	0.000	0.000
36	B	96	GLU	-1	-0.787	-0.857	40.614	-0.020	-0.020	0.000	0.000	0.000
37	B	97	ASP	-1	-0.810	-0.888	38.277	-0.025	-0.025	0.000	0.000	0.000
38	B	98	PHE	0	0.004	0.017	37.704	-0.004	-0.004	0.000	0.000	0.000
39	B	99	ARG	1	0.888	0.925	38.347	0.018	0.018	0.000	0.000	0.000
40	B	100	ARG	1	0.823	0.888	35.093	0.015	0.015	0.000	0.000	0.000
41	B	101	THR	0	-0.012	-0.017	33.514	-0.003	-0.003	0.000	0.000	0.000
42	B	102	ARG	1	0.945	0.970	33.576	0.040	0.040	0.000	0.000	0.000
43	B	103	ASN	0	0.009	0.009	33.593	-0.007	-0.007	0.000	0.000	0.000
44	B	104	SER	0	-0.009	-0.003	29.758	-0.001	-0.001	0.000	0.000	0.000
45	B	105	ALA	0	0.001	-0.006	29.345	-0.009	-0.009	0.000	0.000	0.000
46	B	106	GLU	-1	-0.947	-0.974	30.140	-0.079	-0.079	0.000	0.000	0.000
47	B	107	ALA	0	-0.005	0.006	27.149	-0.006	-0.006	0.000	0.000	0.000
48	B	108	ILE	0	-0.015	-0.018	24.966	-0.009	-0.009	0.000	0.000	0.000
49	B	109	ILE	0	0.001	-0.005	25.532	-0.018	-0.018	0.000	0.000	0.000
50	B	110	HIS	0	-0.070	-0.043	25.543	-0.010	-0.010	0.000	0.000	0.000
51	B	111	GLY	0	0.011	0.019	21.878	-0.006	-0.006	0.000	0.000	0.000
52	B	112	LEU	0	-0.072	-0.033	21.547	-0.030	-0.030	0.000	0.000	0.000
53	B	113	SER	0	0.036	0.016	20.245	0.018	0.018	0.000	0.000	0.000
54	B	114	SER	0	-0.044	-0.021	22.352	0.005	0.005	0.000	0.000	0.000
55	B	115	LEU	0	0.004	0.000	25.690	0.004	0.004	0.000	0.000	0.000
56	B	116	THR	0	0.012	-0.012	28.248	0.012	0.012	0.000	0.000	0.000
57	B	117	ALA	0	0.075	0.022	30.720	0.008	0.008	0.000	0.000	0.000
58	B	118	CYS	0	-0.034	-0.019	32.126	0.010	0.010	0.000	0.000	0.000
59	B	119	GLN	0	0.101	0.077	26.103	0.006	0.006	0.000	0.000	0.000
60	B	120	LEU	0	0.049	0.028	31.716	0.007	0.007	0.000	0.000	0.000
61	B	121	ARG	1	0.819	0.883	34.176	0.099	0.099	0.000	0.000	0.000
62	B	122	THR	0	-0.040	-0.048	32.937	0.009	0.009	0.000	0.000	0.000
63	B	123	ILE	0	0.036	0.025	30.726	0.008	0.008	0.000	0.000	0.000
64	B	124	TYR	0	0.032	0.017	35.033	0.006	0.006	0.000	0.000	0.000
65	B	125	ILE	0	0.011	0.003	38.452	0.007	0.007	0.000	0.000	0.000
66	B	126	CYS	0	-0.049	-0.025	35.780	0.006	0.006	0.000	0.000	0.000
67	B	127	GLN	0	0.028	0.009	36.378	0.006	0.006	0.000	0.000	0.000
68	B	128	PHE	0	0.034	0.028	39.577	0.005	0.005	0.000	0.000	0.000
69	B	129	LEU	0	0.013	0.003	40.830	0.004	0.004	0.000	0.000	0.000
70	B	130	THR	0	-0.093	-0.068	39.095	0.004	0.004	0.000	0.000	0.000
71	B	131	ARG	1	0.846	0.921	40.004	0.064	0.064	0.000	0.000	0.000
72	B	132	ILE	0	0.020	0.008	45.173	0.003	0.003	0.000	0.000	0.000
73	B	133	ALA	0	-0.055	-0.029	44.708	0.003	0.003	0.000	0.000	0.000
74	B	134	ALA	0	-0.019	-0.003	45.528	0.003	0.003	0.000	0.000	0.000
75	B	135	GLY	0	0.037	0.007	47.480	0.001	0.001	0.000	0.000	0.000
76	B	136	LYS	1	0.782	0.862	50.596	0.027	0.027	0.000	0.000	0.000
77	B	137	THR	0	-0.060	-0.014	48.140	0.001	0.001	0.000	0.000	0.000
78	B	138	LEU	0	0.017	-0.004	49.950	-0.002	-0.002	0.000	0.000	0.000
79	B	139	ASP	-1	-0.892	-0.940	49.333	-0.026	-0.026	0.000	0.000	0.000
80	B	140	ALA	0	-0.074	-0.035	45.664	-0.001	-0.001	0.000	0.000	0.000
81	B	141	GLN	0	0.009	0.008	45.463	0.000	0.000	0.000	0.000	0.000
82	B	142	PHE	0	-0.014	-0.031	41.830	-0.001	-0.001	0.000	0.000	0.000
83	B	143	GLU	-1	-0.806	-0.853	42.710	-0.066	-0.066	0.000	0.000	0.000
84	B	144	ASN	0	-0.008	-0.016	41.344	0.003	0.003	0.000	0.000	0.000
85	B	145	ASP	-1	-0.845	-0.881	45.031	-0.041	-0.041	0.000	0.000	0.000
86	B	146	GLU	-1	-0.907	-0.966	48.856	-0.034	-0.034	0.000	0.000	0.000
87	B	147	ARG	1	0.828	0.891	49.892	0.040	0.040	0.000	0.000	0.000
88	B	148	ILE	0	-0.076	-0.023	48.676	0.001	0.001	0.000	0.000	0.000
89	B	149	THR	0	0.057	-0.001	49.510	-0.001	-0.001	0.000	0.000	0.000
90	B	150	PRO	0	0.015	0.009	47.748	-0.003	-0.003	0.000	0.000	0.000
91	B	151	LEU	0	0.013	0.010	48.245	-0.003	-0.003	0.000	0.000	0.000
92	B	152	GLU	-1	-0.735	-0.817	50.759	-0.040	-0.040	0.000	0.000	0.000
93	B	153	SER	0	-0.034	-0.030	44.843	-0.003	-0.003	0.000	0.000	0.000
94	B	154	ALA	0	-0.022	-0.023	46.120	-0.003	-0.003	0.000	0.000	0.000
95	B	155	LEU	0	-0.026	-0.012	47.162	-0.002	-0.002	0.000	0.000	0.000
96	B	156	MET	0	0.011	0.005	46.403	-0.001	-0.001	0.000	0.000	0.000
97	B	157	ILE	0	0.006	0.017	41.508	-0.003	-0.003	0.000	0.000	0.000
98	B	158	TRP	0	-0.075	-0.053	44.385	-0.004	-0.004	0.000	0.000	0.000
99	B	159	GLY	0	-0.026	-0.013	46.812	-0.001	-0.001	0.000	0.000	0.000
100	B	160	SER	0	-0.034	-0.022	42.569	-0.002	-0.002	0.000	0.000	0.000
101	B	161	ILE	0	-0.081	-0.038	41.336	-0.006	-0.006	0.000	0.000	0.000
102	B	162	GLU	-1	-0.900	-0.946	40.047	-0.086	-0.086	0.000	0.000	0.000
103	B	163	LYS	1	0.779	0.893	42.286	0.057	0.057	0.000	0.000	0.000
104	B	164	GLU	-1	-0.910	-0.945	45.149	-0.059	-0.059	0.000	0.000	0.000
105	B	165	HIS	0	-0.009	-0.013	47.600	0.003	0.003	0.000	0.000	0.000
106	B	166	ASP	-1	-0.766	-0.886	50.948	-0.049	-0.049	0.000	0.000	0.000
107	B	167	LYS	1	0.982	0.980	53.199	0.036	0.036	0.000	0.000	0.000
108	B	168	LEU	0	-0.015	-0.010	50.554	0.002	0.002	0.000	0.000	0.000
109	B	169	HIS	0	0.056	0.036	47.669	0.001	0.001	0.000	0.000	0.000
110	B	170	GLU	-1	-0.848	-0.905	52.077	-0.040	-0.040	0.000	0.000	0.000
111	B	171	GLU	-1	-0.882	-0.938	55.423	-0.034	-0.034	0.000	0.000	0.000
112	B	172	ILE	0	-0.003	-0.004	49.875	0.002	0.002	0.000	0.000	0.000
113	B	173	GLN	0	-0.014	-0.002	52.823	-0.001	-0.001	0.000	0.000	0.000
114	B	174	ASN	0	0.043	0.006	53.684	0.000	0.000	0.000	0.000	0.000
115	B	175	LEU	0	-0.028	-0.013	55.497	0.002	0.002	0.000	0.000	0.000
116	B	176	ILE	0	0.020	0.007	49.984	0.001	0.001	0.000	0.000	0.000
117	B	177	LYS	1	0.877	0.955	54.131	0.042	0.042	0.000	0.000	0.000
118	B	178	ILE	0	-0.041	-0.022	56.584	0.001	0.001	0.000	0.000	0.000
119	B	179	GLN	0	0.012	-0.030	55.699	0.002	0.002	0.000	0.000	0.000
120	B	180	ALA	0	0.014	0.008	54.361	0.001	0.001	0.000	0.000	0.000
121	B	181	ILE	0	-0.002	0.003	55.842	0.001	0.001	0.000	0.000	0.000
122	B	182	ALA	0	-0.010	-0.007	59.256	0.001	0.001	0.000	0.000	0.000
123	B	183	VAL	0	0.022	0.009	54.534	0.001	0.001	0.000	0.000	0.000
124	B	184	CYS	0	-0.039	-0.004	57.318	0.001	0.001	0.000	0.000	0.000
125	B	185	MET	0	-0.076	-0.022	59.235	0.001	0.001	0.000	0.000	0.000
126	B	186	GLU	-1	-0.849	-0.915	58.673	-0.023	-0.023	0.000	0.000	0.000
127	B	187	ASN	0	-0.054	-0.031	56.970	0.002	0.002	0.000	0.000	0.000
128	B	188	GLY	0	0.005	0.022	60.818	0.001	0.001	0.000	0.000	0.000
129	B	189	ASN	0	-0.015	-0.001	57.984	0.002	0.002	0.000	0.000	0.000
130	B	190	PHE	0	-0.009	-0.034	61.905	-0.001	-0.001	0.000	0.000	0.000
131	B	191	LYS	1	0.889	0.952	62.832	0.027	0.027	0.000	0.000	0.000
132	B	192	GLU	-1	-0.770	-0.867	56.581	-0.030	-0.030	0.000	0.000	0.000
133	B	193	ALA	0	0.043	0.009	59.728	-0.001	-0.001	0.000	0.000	0.000
134	B	194	GLU	-1	-0.885	-0.949	61.143	-0.025	-0.025	0.000	0.000	0.000
135	B	195	GLU	-1	-0.928	-0.965	58.788	-0.032	-0.032	0.000	0.000	0.000
136	B	196	VAL	0	-0.010	0.003	55.976	-0.001	-0.001	0.000	0.000	0.000
137	B	197	PHE	0	0.009	-0.013	57.962	-0.001	-0.001	0.000	0.000	0.000
138	B	198	GLU	-1	-0.905	-0.958	60.177	-0.035	-0.035	0.000	0.000	0.000
139	B	199	ARG	1	0.826	0.876	54.564	0.036	0.036	0.000	0.000	0.000
140	B	200	ILE	0	-0.042	-0.005	54.500	-0.002	-0.002	0.000	0.000	0.000
141	B	201	PHE	0	-0.068	-0.048	56.893	-0.001	-0.001	0.000	0.000	0.000
142	B	202	GLY	0	0.056	0.049	60.388	0.001	0.001	0.000	0.000	0.000
143	B	203	ASP	-1	-0.809	-0.892	58.770	-0.042	-0.042	0.000	0.000	0.000
144	B	204	PRO	0	-0.030	-0.018	60.789	0.000	0.000	0.000	0.000	0.000
145	B	205	ASN	0	-0.058	-0.038	59.479	0.001	0.001	0.000	0.000	0.000
146	B	206	SER	0	-0.021	-0.005	58.265	0.000	0.000	0.000	0.000	0.000
147	B	207	HIS	0	-0.090	-0.054	59.792	0.003	0.003	0.000	0.000	0.000
148	B	208	MET	0	0.057	0.021	61.102	-0.001	-0.001	0.000	0.000	0.000
149	B	209	PRO	0	-0.009	-0.004	63.237	0.001	0.001	0.000	0.000	0.000
150	B	210	PHE	0	-0.006	-0.017	65.619	0.000	0.000	0.000	0.000	0.000
151	B	211	LYS	1	0.843	0.955	62.204	0.036	0.036	0.000	0.000	0.000
152	B	212	SER	0	0.059	0.011	65.964	0.000	0.000	0.000	0.000	0.000
153	B	213	LYS	1	0.912	0.970	69.176	0.022	0.022	0.000	0.000	0.000
154	B	214	LEU	0	0.015	0.020	62.063	0.001	0.001	0.000	0.000	0.000
155	B	215	LEU	0	0.066	0.039	65.778	0.001	0.001	0.000	0.000	0.000
156	B	216	MET	0	-0.023	0.002	67.337	0.001	0.001	0.000	0.000	0.000
157	B	217	ILE	0	-0.026	-0.014	66.896	0.001	0.001	0.000	0.000	0.000
158	B	218	ILE	0	0.065	0.024	63.449	0.001	0.001	0.000	0.000	0.000
159	B	219	SER	0	-0.072	-0.036	67.229	0.001	0.001	0.000	0.000	0.000
160	B	220	GLN	0	-0.056	-0.045	70.243	0.000	0.000	0.000	0.000	0.000
161	B	221	LYS	1	0.784	0.899	68.604	0.023	0.023	0.000	0.000	0.000
162	B	222	ASP	-1	-0.865	-0.930	69.610	-0.019	-0.019	0.000	0.000	0.000
163	B	223	THR	0	-0.009	-0.027	64.418	-0.001	-0.001	0.000	0.000	0.000
164	B	224	PHE	0	0.005	-0.002	65.648	0.000	0.000	0.000	0.000	0.000
165	B	225	HIS	0	0.030	0.033	68.366	0.000	0.000	0.000	0.000	0.000
166	B	226	SER	0	0.002	-0.009	68.035	-0.001	-0.001	0.000	0.000	0.000
167	B	227	PHE	0	0.008	-0.005	63.726	0.000	0.000	0.000	0.000	0.000
168	B	228	PHE	0	0.041	0.004	62.422	-0.001	-0.001	0.000	0.000	0.000
169	B	229	GLN	0	-0.044	-0.015	63.330	0.000	0.000	0.000	0.000	0.000
170	B	230	HIS	0	-0.028	0.000	64.065	0.000	0.000	0.000	0.000	0.000
171	B	231	PHE	0	-0.054	-0.021	61.158	-0.001	-0.001	0.000	0.000	0.000
172	B	232	SER	0	0.050	0.035	60.098	-0.001	-0.001	0.000	0.000	0.000
173	B	233	TYR	0	0.045	0.011	50.556	-0.001	-0.001	0.000	0.000	0.000
174	B	234	ASN	0	0.009	0.001	54.924	-0.002	-0.002	0.000	0.000	0.000
175	B	235	HIS	0	0.022	0.017	55.481	-0.001	-0.001	0.000	0.000	0.000
176	B	236	MET	0	0.011	0.016	51.927	-0.002	-0.002	0.000	0.000	0.000
177	B	237	MET	0	-0.004	0.003	48.255	-0.003	-0.003	0.000	0.000	0.000
178	B	238	GLU	-1	-0.833	-0.901	50.937	-0.032	-0.032	0.000	0.000	0.000
179	B	239	LYS	1	0.808	0.903	52.087	0.034	0.034	0.000	0.000	0.000
180	B	240	ILE	0	0.056	0.025	47.378	-0.002	-0.002	0.000	0.000	0.000
181	B	241	LYS	1	0.823	0.886	47.431	0.029	0.029	0.000	0.000	0.000
182	B	242	SER	0	-0.034	-0.008	47.621	-0.001	-0.001	0.000	0.000	0.000
183	B	243	TYR	0	0.027	0.012	43.081	-0.001	-0.001	0.000	0.000	0.000
184	B	244	VAL	0	0.002	-0.001	42.482	-0.004	-0.004	0.000	0.000	0.000
185	B	245	ASN	0	0.008	-0.010	43.085	-0.003	-0.003	0.000	0.000	0.000
186	B	246	TYR	0	-0.030	-0.008	41.488	0.000	0.000	0.000	0.000	0.000
187	B	247	VAL	0	0.034	0.018	38.967	-0.004	-0.004	0.000	0.000	0.000
188	B	248	LEU	0	-0.056	-0.035	38.972	-0.004	-0.004	0.000	0.000	0.000
189	B	249	SER	0	-0.034	-0.023	39.157	-0.001	-0.001	0.000	0.000	0.000
190	B	250	GLU	-1	-0.783	-0.825	37.618	-0.091	-0.091	0.000	0.000	0.000
191	B	251	LYS	1	0.896	0.922	33.709	0.104	0.104	0.000	0.000	0.000
192	B	252	SER	0	-0.067	-0.017	34.287	-0.005	-0.005	0.000	0.000	0.000
193	B	253	SER	0	-0.026	-0.010	34.261	-0.004	-0.004	0.000	0.000	0.000
194	B	254	THR	0	-0.008	-0.023	30.245	-0.009	-0.009	0.000	0.000	0.000
195	B	255	PHE	0	-0.022	-0.009	21.899	0.010	0.010	0.000	0.000	0.000
196	B	256	LEU	0	0.075	0.039	24.404	0.006	0.006	0.000	0.000	0.000
197	B	257	MET	0	0.022	0.070	27.070	0.013	0.013	0.000	0.000	0.000
198	B	258	LYS	1	0.922	0.962	29.545	0.123	0.123	0.000	0.000	0.000
199	B	259	ALA	0	0.001	0.002	25.602	0.008	0.008	0.000	0.000	0.000
200	B	260	ALA	0	0.003	-0.005	27.679	0.010	0.010	0.000	0.000	0.000
201	B	261	ALA	0	-0.014	-0.014	29.248	0.009	0.009	0.000	0.000	0.000
202	B	262	LYS	1	0.905	0.962	29.605	0.065	0.065	0.000	0.000	0.000
203	B	263	VAL	0	-0.050	-0.021	26.862	0.006	0.006	0.000	0.000	0.000
204	B	264	VAL	0	-0.052	-0.022	29.991	0.009	0.009	0.000	0.000	0.000
205	B	265	GLU	-1	-0.938	-0.961	33.676	-0.042	-0.042	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:61:SER)