FMO DATABASE

FMODB ID: N92ZQ

Calculation Name: 3QHY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHY

Chain ID: B

ChEMBL ID:

UniProt ID: O87916

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3182052.561364
FMO2-HF: Nuclear repulsion	3087990.880987
FMO2-HF: Total energy	-94061.680378
FMO2-MP2: Total energy	-94342.276287

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:41:ALA)

Summations of interaction energy for fragment #1(B:41:ALA)

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.
-30.434	-20.841	10.422	-7.485	-12.529	-0.055

Interaction energy analysis for fragmet #1(B:41:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.016

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	43	SER	0	-0.066	-0.033	2.960	-1.201	0.792	0.027	-0.964	-1.056	0.005
4	B	44	VAL	0	0.081	0.044	2.938	-2.602	-1.258	0.244	-0.633	-0.954	-0.006
5	B	45	VAL	0	-0.070	-0.023	5.234	0.334	0.334	-0.001	-0.001	0.002	0.000
6	B	46	ALA	0	0.043	0.031	8.502	-0.087	-0.087	0.000	0.000	0.000	0.000
7	B	47	TRP	0	-0.061	-0.041	10.655	0.079	0.079	0.000	0.000	0.000	0.000
8	B	48	GLY	0	0.031	0.012	14.794	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	49	GLY	0	0.030	0.011	18.193	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	50	ASN	0	-0.031	-0.010	20.905	0.001	0.001	0.000	0.000	0.000	0.000
11	B	51	ASN	0	0.005	0.013	17.808	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	52	ASP	-1	-0.875	-0.939	20.415	-0.086	-0.086	0.000	0.000	0.000	0.000
13	B	53	TRP	0	-0.051	-0.020	21.250	0.014	0.014	0.000	0.000	0.000	0.000
14	B	54	GLY	0	-0.021	-0.009	18.693	0.007	0.007	0.000	0.000	0.000	0.000
15	B	55	GLU	-1	-0.768	-0.897	16.376	-0.176	-0.176	0.000	0.000	0.000	0.000
16	B	56	ALA	0	-0.023	0.010	13.977	-0.057	-0.057	0.000	0.000	0.000	0.000
17	B	57	THR	0	-0.060	-0.032	13.987	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	58	VAL	0	0.026	0.027	7.801	0.019	0.019	0.000	0.000	0.000	0.000
19	B	59	PRO	0	0.031	0.025	10.819	0.070	0.070	0.000	0.000	0.000	0.000
20	B	60	ALA	0	0.025	-0.032	10.135	0.011	0.011	0.000	0.000	0.000	0.000
21	B	61	GLU	-1	-0.962	-0.977	9.534	0.417	0.417	0.000	0.000	0.000	0.000
22	B	62	ALA	0	-0.013	-0.012	7.123	0.225	0.225	0.000	0.000	0.000	0.000
23	B	63	GLN	0	-0.006	0.014	5.951	-0.338	-0.338	0.000	0.000	0.000	0.000
24	B	64	SER	0	-0.002	-0.009	3.598	-0.890	-0.532	0.003	-0.134	-0.227	0.000
25	B	65	GLY	0	-0.039	-0.020	2.721	-4.182	-3.115	1.765	-1.219	-1.613	0.011
26	B	66	VAL	0	-0.048	-0.014	2.497	-3.672	-3.909	1.318	0.874	-1.956	0.000
27	B	67	ASP	-1	-0.892	-0.952	2.172	-12.382	-10.527	4.998	-3.380	-3.473	-0.046
28	B	68	ALA	0	-0.026	-0.027	4.640	0.110	0.188	-0.001	-0.007	-0.069	0.000
29	B	69	ILE	0	-0.021	-0.021	6.134	0.119	0.119	0.000	0.000	0.000	0.000
30	B	70	ALA	0	0.002	0.024	8.709	0.027	0.027	0.000	0.000	0.000	0.000
31	B	71	GLY	0	-0.019	-0.020	12.510	0.036	0.036	0.000	0.000	0.000	0.000
32	B	72	GLY	0	0.077	0.039	14.768	0.016	0.016	0.000	0.000	0.000	0.000
33	B	73	TYR	0	-0.089	-0.045	18.292	0.000	0.000	0.000	0.000	0.000	0.000
34	B	74	PHE	0	-0.025	-0.017	20.864	0.005	0.005	0.000	0.000	0.000	0.000
35	B	75	HIS	0	-0.030	-0.023	16.955	0.023	0.023	0.000	0.000	0.000	0.000
36	B	76	GLY	0	0.048	0.041	13.314	-0.028	-0.028	0.000	0.000	0.000	0.000
37	B	77	LEU	0	-0.017	-0.016	12.328	0.069	0.069	0.000	0.000	0.000	0.000
38	B	78	ALA	0	0.014	-0.007	7.079	-0.122	-0.122	0.000	0.000	0.000	0.000
39	B	79	LEU	0	-0.016	0.021	7.905	0.219	0.219	0.000	0.000	0.000	0.000
40	B	80	LYS	1	0.901	0.943	6.288	-1.985	-1.985	0.000	0.000	0.000	0.000
41	B	81	GLY	0	0.006	0.013	7.059	0.161	0.161	0.000	0.000	0.000	0.000
42	B	82	GLY	0	-0.003	0.008	8.995	0.028	0.028	0.000	0.000	0.000	0.000
43	B	83	LYS	1	0.940	0.968	10.856	-0.158	-0.158	0.000	0.000	0.000	0.000
44	B	84	VAL	0	0.023	0.010	11.047	-0.053	-0.053	0.000	0.000	0.000	0.000
45	B	85	LEU	0	-0.062	-0.027	8.928	0.082	0.082	0.000	0.000	0.000	0.000
46	B	86	GLY	0	0.058	0.004	12.449	-0.082	-0.082	0.000	0.000	0.000	0.000
47	B	87	TRP	0	-0.113	-0.052	9.115	0.066	0.066	0.000	0.000	0.000	0.000
48	B	88	GLY	0	0.073	0.040	15.503	-0.032	-0.032	0.000	0.000	0.000	0.000
49	B	89	ALA	0	-0.004	0.000	18.430	0.024	0.024	0.000	0.000	0.000	0.000
50	B	90	ASN	0	-0.013	-0.012	22.045	-0.021	-0.021	0.000	0.000	0.000	0.000
51	B	91	LEU	0	-0.035	-0.020	23.049	0.011	0.011	0.000	0.000	0.000	0.000
52	B	92	ASN	0	0.020	-0.004	24.974	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	93	GLY	0	0.034	0.031	24.883	0.002	0.002	0.000	0.000	0.000	0.000
54	B	94	GLN	0	0.057	0.025	20.443	0.019	0.019	0.000	0.000	0.000	0.000
55	B	95	LEU	0	-0.025	-0.010	16.813	-0.015	-0.015	0.000	0.000	0.000	0.000
56	B	96	THR	0	-0.080	-0.033	19.881	0.019	0.019	0.000	0.000	0.000	0.000
57	B	97	MET	0	-0.007	0.018	15.655	-0.012	-0.012	0.000	0.000	0.000	0.000
58	B	98	PRO	0	0.067	0.047	20.262	0.022	0.022	0.000	0.000	0.000	0.000
59	B	99	ALA	0	0.033	0.022	20.629	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	100	ALA	0	-0.025	-0.007	20.656	0.011	0.011	0.000	0.000	0.000	0.000
61	B	101	THR	0	0.014	-0.015	16.790	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	102	GLN	0	-0.040	-0.031	15.783	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	103	SER	0	-0.037	-0.021	14.872	0.034	0.034	0.000	0.000	0.000	0.000
64	B	104	GLY	0	0.025	0.009	14.676	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	105	VAL	0	-0.035	0.007	13.283	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	106	ASP	-1	-0.857	-0.938	12.687	-0.238	-0.238	0.000	0.000	0.000	0.000
67	B	107	ALA	0	-0.033	-0.020	12.565	-0.097	-0.097	0.000	0.000	0.000	0.000
68	B	108	ILE	0	-0.043	-0.024	10.112	0.080	0.080	0.000	0.000	0.000	0.000
69	B	109	ALA	0	0.041	0.017	14.071	-0.046	-0.046	0.000	0.000	0.000	0.000
70	B	110	ALA	0	-0.020	-0.017	16.040	0.031	0.031	0.000	0.000	0.000	0.000
71	B	111	GLY	0	0.084	0.061	17.942	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	112	ASN	0	-0.057	-0.044	20.872	-0.016	-0.016	0.000	0.000	0.000	0.000
73	B	113	TYR	0	-0.019	-0.015	23.142	0.004	0.004	0.000	0.000	0.000	0.000
74	B	114	HIS	0	-0.033	-0.005	22.618	0.015	0.015	0.000	0.000	0.000	0.000
75	B	115	SER	0	0.022	0.008	18.187	-0.032	-0.032	0.000	0.000	0.000	0.000
76	B	116	LEU	0	-0.005	0.001	18.183	0.029	0.029	0.000	0.000	0.000	0.000
77	B	117	ALA	0	-0.002	-0.011	16.763	-0.039	-0.039	0.000	0.000	0.000	0.000
78	B	118	LEU	0	-0.026	0.013	16.627	0.031	0.031	0.000	0.000	0.000	0.000
79	B	119	LYS	1	0.908	0.929	16.819	0.034	0.034	0.000	0.000	0.000	0.000
80	B	120	ASP	-1	-0.892	-0.921	18.953	-0.061	-0.061	0.000	0.000	0.000	0.000
81	B	121	GLY	0	-0.033	-0.006	20.603	0.013	0.013	0.000	0.000	0.000	0.000
82	B	122	GLU	-1	-0.973	-0.993	22.258	-0.079	-0.079	0.000	0.000	0.000	0.000
83	B	123	VAL	0	-0.012	-0.005	21.548	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	124	ILE	0	-0.015	-0.009	19.858	0.021	0.021	0.000	0.000	0.000	0.000
85	B	125	ALA	0	0.017	0.004	21.341	-0.021	-0.021	0.000	0.000	0.000	0.000
86	B	126	TRP	0	-0.070	-0.045	17.296	0.018	0.018	0.000	0.000	0.000	0.000
87	B	127	GLY	0	0.018	0.013	23.045	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	128	GLY	0	0.002	-0.010	24.730	0.009	0.009	0.000	0.000	0.000	0.000
89	B	129	ASN	0	-0.019	-0.031	27.164	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	130	GLU	-1	-0.978	-0.978	29.837	-0.065	-0.065	0.000	0.000	0.000	0.000
91	B	131	ASP	-1	-0.856	-0.914	30.866	-0.089	-0.089	0.000	0.000	0.000	0.000
92	B	132	GLY	0	-0.038	-0.017	31.877	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	133	GLN	0	0.096	0.033	26.253	0.006	0.006	0.000	0.000	0.000	0.000
94	B	134	THR	0	-0.043	-0.021	24.990	-0.009	-0.009	0.000	0.000	0.000	0.000
95	B	135	THR	0	-0.035	-0.016	27.232	0.006	0.006	0.000	0.000	0.000	0.000
96	B	136	VAL	0	0.011	0.026	25.697	0.000	0.000	0.000	0.000	0.000	0.000
97	B	137	PRO	0	0.045	0.041	28.660	0.012	0.012	0.000	0.000	0.000	0.000
98	B	138	ALA	0	0.000	-0.033	30.184	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	139	GLU	-1	-0.886	-0.933	30.947	-0.092	-0.092	0.000	0.000	0.000	0.000
100	B	140	ALA	0	0.026	0.013	26.184	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	141	ARG	1	0.894	0.938	25.998	0.066	0.066	0.000	0.000	0.000	0.000
102	B	142	SER	0	0.009	0.000	26.113	0.005	0.005	0.000	0.000	0.000	0.000
103	B	143	GLY	0	0.006	-0.001	25.830	0.000	0.000	0.000	0.000	0.000	0.000
104	B	144	VAL	0	-0.063	-0.007	21.642	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	145	ASP	-1	-0.859	-0.939	21.082	-0.167	-0.167	0.000	0.000	0.000	0.000
106	B	146	ALA	0	-0.040	-0.020	18.576	-0.034	-0.034	0.000	0.000	0.000	0.000
107	B	147	ILE	0	-0.017	-0.019	16.581	0.034	0.034	0.000	0.000	0.000	0.000
108	B	148	ALA	0	0.027	0.021	18.182	-0.035	-0.035	0.000	0.000	0.000	0.000
109	B	149	ALA	0	-0.007	-0.002	19.509	0.029	0.029	0.000	0.000	0.000	0.000
110	B	150	GLY	0	0.076	0.041	21.076	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	151	ALA	0	-0.062	-0.026	23.497	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	152	TRP	0	-0.002	-0.019	24.974	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	153	ALA	0	0.025	0.023	25.650	0.011	0.011	0.000	0.000	0.000	0.000
114	B	154	SER	0	-0.022	-0.018	23.713	-0.024	-0.024	0.000	0.000	0.000	0.000
115	B	155	TYR	0	-0.025	-0.028	23.130	0.015	0.015	0.000	0.000	0.000	0.000
116	B	156	ALA	0	-0.006	-0.005	22.564	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	157	LEU	0	-0.024	0.007	22.065	0.012	0.012	0.000	0.000	0.000	0.000
118	B	158	LYS	1	0.854	0.911	23.931	0.093	0.093	0.000	0.000	0.000	0.000
119	B	159	ASP	-1	-0.921	-0.953	26.399	-0.093	-0.093	0.000	0.000	0.000	0.000
120	B	160	GLY	0	0.004	0.015	26.716	0.008	0.008	0.000	0.000	0.000	0.000
121	B	161	LYS	1	0.845	0.919	28.115	0.093	0.093	0.000	0.000	0.000	0.000
122	B	162	VAL	0	0.014	0.007	26.135	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	163	ILE	0	-0.054	-0.027	27.233	0.013	0.013	0.000	0.000	0.000	0.000
124	B	164	ALA	0	0.011	0.001	27.143	-0.012	-0.012	0.000	0.000	0.000	0.000
125	B	165	TRP	0	-0.058	-0.033	25.062	0.009	0.009	0.000	0.000	0.000	0.000
126	B	166	GLY	0	0.003	-0.005	28.461	-0.011	-0.011	0.000	0.000	0.000	0.000
127	B	167	ASP	-1	-0.754	-0.869	30.301	-0.092	-0.092	0.000	0.000	0.000	0.000
128	B	168	ASP	-1	-0.848	-0.905	31.742	-0.099	-0.099	0.000	0.000	0.000	0.000
129	B	169	SER	0	-0.090	-0.043	34.382	0.006	0.006	0.000	0.000	0.000	0.000
130	B	170	ASP	-1	-0.961	-0.981	33.336	-0.092	-0.092	0.000	0.000	0.000	0.000
131	B	171	GLY	0	-0.016	-0.005	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	172	GLN	0	0.050	0.010	29.420	0.004	0.004	0.000	0.000	0.000	0.000
133	B	173	THR	0	-0.052	-0.041	29.322	-0.008	-0.008	0.000	0.000	0.000	0.000
134	B	174	THR	0	-0.045	-0.016	31.593	0.005	0.005	0.000	0.000	0.000	0.000
135	B	175	VAL	0	-0.068	-0.028	30.507	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	176	PRO	0	0.017	0.015	31.987	0.008	0.008	0.000	0.000	0.000	0.000
137	B	177	ALA	0	0.037	0.002	34.162	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	178	GLU	-1	-0.874	-0.935	34.103	-0.094	-0.094	0.000	0.000	0.000	0.000
139	B	179	ALA	0	-0.003	0.011	29.788	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	180	GLN	0	-0.007	-0.020	30.454	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	181	SER	0	-0.031	-0.023	31.694	0.005	0.005	0.000	0.000	0.000	0.000
142	B	182	GLY	0	0.017	0.005	30.152	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	183	VAL	0	-0.038	-0.010	25.098	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	184	THR	0	-0.013	-0.018	23.445	0.005	0.005	0.000	0.000	0.000	0.000
145	B	185	ALA	0	0.007	0.008	20.467	-0.019	-0.019	0.000	0.000	0.000	0.000
146	B	186	LEU	0	-0.044	-0.031	20.377	0.027	0.027	0.000	0.000	0.000	0.000
147	B	187	ASP	-1	-0.768	-0.889	19.314	-0.320	-0.320	0.000	0.000	0.000	0.000
148	B	188	GLY	0	-0.007	0.007	21.155	0.029	0.029	0.000	0.000	0.000	0.000
149	B	189	GLY	0	0.040	0.033	22.078	-0.015	-0.015	0.000	0.000	0.000	0.000
150	B	190	VAL	0	-0.072	-0.045	24.528	0.001	0.001	0.000	0.000	0.000	0.000
151	B	191	TYR	0	0.024	0.003	26.726	0.005	0.005	0.000	0.000	0.000	0.000
152	B	192	THR	0	-0.025	-0.012	27.386	0.006	0.006	0.000	0.000	0.000	0.000
153	B	193	ALA	0	0.042	0.038	25.922	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	194	LEU	0	-0.030	-0.022	23.845	0.014	0.014	0.000	0.000	0.000	0.000
155	B	195	ALA	0	0.033	0.009	24.782	-0.012	-0.012	0.000	0.000	0.000	0.000
156	B	196	VAL	0	-0.002	0.019	23.488	0.011	0.011	0.000	0.000	0.000	0.000
157	B	197	LYS	1	0.870	0.925	26.166	0.100	0.100	0.000	0.000	0.000	0.000
158	B	198	ASN	0	-0.049	-0.016	29.091	0.004	0.004	0.000	0.000	0.000	0.000
159	B	199	GLY	0	0.030	0.019	27.241	0.006	0.006	0.000	0.000	0.000	0.000
160	B	200	GLY	0	-0.019	-0.007	28.330	0.000	0.000	0.000	0.000	0.000	0.000
161	B	201	VAL	0	-0.020	-0.016	26.493	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	202	ILE	0	-0.045	-0.013	28.619	0.012	0.012	0.000	0.000	0.000	0.000
163	B	203	ALA	0	-0.006	-0.009	28.770	-0.011	-0.011	0.000	0.000	0.000	0.000
164	B	204	TRP	0	-0.059	-0.027	27.901	0.009	0.009	0.000	0.000	0.000	0.000
165	B	205	GLY	0	0.043	0.024	30.801	-0.009	-0.009	0.000	0.000	0.000	0.000
166	B	206	ASP	-1	-0.770	-0.896	32.665	-0.095	-0.095	0.000	0.000	0.000	0.000
167	B	207	ASN	0	-0.029	-0.022	33.016	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	208	TYR	0	-0.046	-0.003	35.231	0.006	0.006	0.000	0.000	0.000	0.000
169	B	209	PHE	0	-0.100	-0.062	33.133	0.005	0.005	0.000	0.000	0.000	0.000
170	B	210	GLY	0	-0.005	-0.002	34.453	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	211	GLN	0	0.049	0.011	29.414	0.003	0.003	0.000	0.000	0.000	0.000
172	B	212	THR	0	0.005	0.017	30.051	-0.008	-0.008	0.000	0.000	0.000	0.000
173	B	213	THR	0	-0.039	-0.010	32.202	0.005	0.005	0.000	0.000	0.000	0.000
174	B	214	VAL	0	-0.012	0.000	30.808	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	215	PRO	0	0.005	0.012	30.980	0.009	0.009	0.000	0.000	0.000	0.000
176	B	216	ALA	0	0.044	0.007	33.118	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	217	GLU	-1	-0.880	-0.920	30.688	-0.121	-0.121	0.000	0.000	0.000	0.000
178	B	218	ALA	0	0.013	0.018	28.404	-0.004	-0.004	0.000	0.000	0.000	0.000
179	B	219	GLN	0	0.028	0.007	29.872	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	220	SER	0	-0.028	-0.016	31.106	0.004	0.004	0.000	0.000	0.000	0.000
181	B	221	GLY	0	-0.006	-0.013	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	222	VAL	0	-0.072	-0.021	24.222	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	223	ASP	-1	-0.890	-0.955	20.683	-0.195	-0.195	0.000	0.000	0.000	0.000
184	B	224	ASP	-1	-0.900	-0.953	17.246	-0.352	-0.352	0.000	0.000	0.000	0.000
185	B	225	VAL	0	-0.071	-0.050	20.438	0.026	0.026	0.000	0.000	0.000	0.000
186	B	226	ALA	0	0.029	0.015	18.909	-0.025	-0.025	0.000	0.000	0.000	0.000
187	B	227	GLY	0	-0.020	-0.007	20.832	0.022	0.022	0.000	0.000	0.000	0.000
188	B	228	GLY	0	0.021	0.022	22.203	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	229	ILE	0	-0.066	-0.044	24.033	0.008	0.008	0.000	0.000	0.000	0.000
190	B	230	PHE	0	-0.025	-0.030	27.013	0.010	0.010	0.000	0.000	0.000	0.000
191	B	231	HIS	0	-0.035	-0.016	22.865	0.025	0.025	0.000	0.000	0.000	0.000
192	B	232	SER	0	0.025	0.009	25.096	-0.011	-0.011	0.000	0.000	0.000	0.000
193	B	233	LEU	0	-0.059	-0.035	20.227	0.011	0.011	0.000	0.000	0.000	0.000
194	B	234	ALA	0	0.045	0.017	23.242	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	235	LEU	0	-0.047	-0.005	18.099	0.003	0.003	0.000	0.000	0.000	0.000
196	B	236	LYS	1	0.889	0.932	22.158	0.126	0.126	0.000	0.000	0.000	0.000
197	B	237	ASP	-1	-0.884	-0.927	23.532	-0.140	-0.140	0.000	0.000	0.000	0.000
198	B	238	GLY	0	-0.041	-0.009	20.938	0.008	0.008	0.000	0.000	0.000	0.000
199	B	239	LYS	1	0.804	0.870	21.994	0.124	0.124	0.000	0.000	0.000	0.000
200	B	240	VAL	0	0.001	0.004	20.683	-0.004	-0.004	0.000	0.000	0.000	0.000
201	B	241	ILE	0	-0.048	-0.017	23.495	0.017	0.017	0.000	0.000	0.000	0.000
202	B	242	ALA	0	0.026	0.006	25.484	-0.011	-0.011	0.000	0.000	0.000	0.000
203	B	243	TRP	0	-0.062	-0.033	26.840	0.010	0.010	0.000	0.000	0.000	0.000
204	B	244	GLY	0	0.058	0.035	29.141	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	245	ASP	-1	-0.743	-0.858	30.638	-0.104	-0.104	0.000	0.000	0.000	0.000
206	B	246	ASN	0	0.024	0.016	30.259	-0.013	-0.013	0.000	0.000	0.000	0.000
207	B	247	ARG	1	0.817	0.902	31.793	0.102	0.102	0.000	0.000	0.000	0.000
208	B	248	TYR	0	-0.027	-0.007	28.624	0.006	0.006	0.000	0.000	0.000	0.000
209	B	249	LYS	1	0.892	0.927	27.984	0.091	0.091	0.000	0.000	0.000	0.000
210	B	250	GLN	0	0.079	0.031	25.859	0.001	0.001	0.000	0.000	0.000	0.000
211	B	251	THR	0	0.028	0.028	25.774	-0.010	-0.010	0.000	0.000	0.000	0.000
212	B	252	THR	0	-0.091	-0.045	27.985	0.009	0.009	0.000	0.000	0.000	0.000
213	B	253	VAL	0	0.009	0.014	24.148	-0.005	-0.005	0.000	0.000	0.000	0.000
214	B	254	PRO	0	0.013	0.008	22.567	0.012	0.012	0.000	0.000	0.000	0.000
215	B	255	THR	0	0.036	-0.002	24.958	-0.006	-0.006	0.000	0.000	0.000	0.000
216	B	256	GLU	-1	-0.942	-0.967	20.244	-0.177	-0.177	0.000	0.000	0.000	0.000
217	B	257	ALA	0	-0.003	-0.011	21.130	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	258	LEU	0	0.013	0.006	22.337	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	259	SER	0	0.001	-0.006	23.778	0.007	0.007	0.000	0.000	0.000	0.000
220	B	260	GLY	0	0.014	0.004	21.305	-0.004	-0.004	0.000	0.000	0.000	0.000
221	B	261	VAL	0	-0.069	-0.016	17.449	-0.015	-0.015	0.000	0.000	0.000	0.000
222	B	262	SER	0	-0.018	-0.018	14.022	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	263	ALA	0	0.046	0.021	12.907	-0.022	-0.022	0.000	0.000	0.000	0.000
224	B	264	ILE	0	0.010	0.000	14.824	0.025	0.025	0.000	0.000	0.000	0.000
225	B	265	ALA	0	0.069	0.037	14.106	-0.037	-0.037	0.000	0.000	0.000	0.000
226	B	266	SER	0	-0.006	-0.012	16.224	0.033	0.033	0.000	0.000	0.000	0.000
227	B	267	GLY	0	0.064	0.048	18.687	-0.016	-0.016	0.000	0.000	0.000	0.000
228	B	268	GLU	-1	-0.907	-0.967	19.734	-0.146	-0.146	0.000	0.000	0.000	0.000
229	B	269	TRP	0	-0.012	-0.006	23.331	0.013	0.013	0.000	0.000	0.000	0.000
230	B	270	TYR	0	-0.110	-0.052	16.623	0.011	0.011	0.000	0.000	0.000	0.000
231	B	271	SER	0	0.054	0.038	19.500	-0.010	-0.010	0.000	0.000	0.000	0.000
232	B	272	LEU	0	-0.021	-0.021	13.211	0.008	0.008	0.000	0.000	0.000	0.000
233	B	273	ALA	0	0.038	0.021	16.375	0.001	0.001	0.000	0.000	0.000	0.000
234	B	274	LEU	0	-0.028	0.019	10.057	0.004	0.004	0.000	0.000	0.000	0.000
235	B	275	LYS	1	0.885	0.932	14.113	0.198	0.198	0.000	0.000	0.000	0.000
236	B	276	ASN	0	-0.020	-0.011	15.088	0.011	0.011	0.000	0.000	0.000	0.000
237	B	277	GLY	0	0.012	0.019	11.198	0.030	0.030	0.000	0.000	0.000	0.000
238	B	278	LYS	1	0.905	0.959	11.520	0.161	0.161	0.000	0.000	0.000	0.000
239	B	279	VAL	0	0.009	0.009	11.137	-0.008	-0.008	0.000	0.000	0.000	0.000
240	B	280	ILE	0	-0.046	-0.029	13.931	0.043	0.043	0.000	0.000	0.000	0.000
241	B	281	ALA	0	0.014	-0.001	17.053	-0.021	-0.021	0.000	0.000	0.000	0.000
242	B	282	TRP	0	-0.050	-0.034	18.775	0.019	0.019	0.000	0.000	0.000	0.000
243	B	283	GLY	0	0.060	0.043	22.118	-0.011	-0.011	0.000	0.000	0.000	0.000
244	B	284	SER	0	-0.006	-0.036	23.586	-0.003	-0.003	0.000	0.000	0.000	0.000
245	B	285	SER	0	-0.089	-0.047	24.912	0.000	0.000	0.000	0.000	0.000	0.000
246	B	286	ARG	1	0.911	0.969	19.630	0.202	0.202	0.000	0.000	0.000	0.000
247	B	287	THR	0	0.002	0.001	20.067	0.001	0.001	0.000	0.000	0.000	0.000
248	B	288	ALA	0	0.039	0.023	15.274	-0.018	-0.018	0.000	0.000	0.000	0.000
249	B	289	PRO	0	0.045	0.028	13.922	0.031	0.031	0.000	0.000	0.000	0.000
250	B	290	SER	0	0.004	-0.026	14.945	-0.028	-0.028	0.000	0.000	0.000	0.000
251	B	291	SER	0	0.012	0.010	11.364	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	292	VAL	0	0.035	0.018	9.476	-0.048	-0.048	0.000	0.000	0.000	0.000
253	B	293	GLN	0	0.038	0.021	11.577	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	294	SER	0	-0.054	-0.019	12.158	0.023	0.023	0.000	0.000	0.000	0.000
255	B	295	GLY	0	0.005	-0.001	9.342	-0.019	-0.019	0.000	0.000	0.000	0.000
256	B	296	VAL	0	-0.040	-0.018	6.945	-0.076	-0.076	0.000	0.000	0.000	0.000
257	B	297	SER	0	-0.004	-0.032	4.086	0.106	0.199	-0.001	-0.014	-0.079	0.000
258	B	298	SER	0	0.016	0.009	5.573	0.025	0.025	0.000	0.000	0.000	0.000
259	B	299	ILE	0	-0.036	-0.023	7.454	-0.063	-0.063	0.000	0.000	0.000	0.000
260	B	300	GLU	-1	-0.776	-0.878	9.776	-0.579	-0.579	0.000	0.000	0.000	0.000
261	B	301	ALA	0	-0.038	-0.018	11.420	0.022	0.022	0.000	0.000	0.000	0.000
262	B	302	GLY	0	0.102	0.063	14.893	0.013	0.013	0.000	0.000	0.000	0.000
263	B	303	PRO	0	-0.016	0.003	16.605	0.012	0.012	0.000	0.000	0.000	0.000
264	B	304	ASN	0	-0.033	-0.031	19.332	0.016	0.016	0.000	0.000	0.000	0.000
265	B	305	ALA	0	-0.011	0.011	15.044	0.006	0.006	0.000	0.000	0.000	0.000
266	B	306	ALA	0	0.032	0.029	13.542	-0.025	-0.025	0.000	0.000	0.000	0.000
267	B	307	TYR	0	-0.026	-0.068	8.753	0.006	0.006	0.000	0.000	0.000	0.000
268	B	308	ALA	0	-0.037	-0.014	7.553	0.005	0.005	0.000	0.000	0.000	0.000
269	B	309	LEU	0	0.020	0.026	2.698	-0.858	-0.143	0.446	-0.313	-0.848	0.000
270	B	310	LYS	1	0.878	0.947	2.760	0.426	1.041	0.157	-0.225	-0.546	-0.002
271	B	311	GLY	0	0.022	0.023	2.712	-1.989	-0.277	1.467	-1.469	-1.710	-0.017

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Interactive mode: IFIE and PIEDA for fragment #1(B:41:ALA)