FMO DATABASE

FMODB ID: M3GRZ

Calculation Name: 3RIU-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RIU

Chain ID: C

ChEMBL ID:

UniProt ID: Q9VF77

Base Structure: X-ray

Registration Date: 2023-06-20

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2479586.321625
FMO2-HF: Nuclear repulsion	2392421.773258
FMO2-HF: Total energy	-87164.548367
FMO2-MP2: Total energy	-87415.676032

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(C:31:VAL)

Summations of interaction energy for fragment #1(C:31: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.
-0.821	-3.165	10.197	-2.205	-5.647	0.008

Interaction energy analysis for fragmet #1(C:31:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.006

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	C	33	GLN	0	0.044	0.034	1.942	0.296	-2.025	10.111	-2.902	-4.888	0.007
4	C	34	PHE	0	0.058	0.008	3.194	-1.030	-1.053	0.086	0.697	-0.759	0.001
5	C	35	ARG	1	0.939	0.984	5.868	-0.049	-0.049	0.000	0.000	0.000	0.000
6	C	36	ILE	0	-0.008	-0.012	6.987	-0.085	-0.085	0.000	0.000	0.000	0.000
7	C	37	TYR	0	0.060	0.033	5.811	0.013	0.013	0.000	0.000	0.000	0.000
8	C	38	SER	0	0.005	0.000	9.410	-0.088	-0.088	0.000	0.000	0.000	0.000
9	C	39	ASN	0	0.048	0.004	11.294	-0.049	-0.049	0.000	0.000	0.000	0.000
10	C	40	GLU	-1	-0.924	-0.948	11.878	0.488	0.488	0.000	0.000	0.000	0.000
11	C	41	LEU	0	-0.040	-0.029	12.718	-0.027	-0.027	0.000	0.000	0.000	0.000
12	C	42	ILE	0	0.026	0.031	14.740	-0.030	-0.030	0.000	0.000	0.000	0.000
13	C	43	MET	0	-0.027	-0.006	17.192	-0.011	-0.011	0.000	0.000	0.000	0.000
14	C	44	LYS	1	0.879	0.935	18.250	-0.175	-0.175	0.000	0.000	0.000	0.000
15	C	45	HIS	0	-0.003	0.000	16.274	-0.024	-0.024	0.000	0.000	0.000	0.000
16	C	46	ASP	-1	-0.842	-0.925	21.223	0.023	0.023	0.000	0.000	0.000	0.000
17	C	47	ARG	1	0.849	0.929	23.396	-0.099	-0.099	0.000	0.000	0.000	0.000
18	C	48	HIS	0	0.074	0.034	24.442	0.001	0.001	0.000	0.000	0.000	0.000
19	C	49	GLU	-1	-0.874	-0.933	25.500	0.008	0.008	0.000	0.000	0.000	0.000
20	C	50	ARG	1	0.878	0.932	24.908	-0.055	-0.055	0.000	0.000	0.000	0.000
21	C	51	ILE	0	0.026	0.025	29.090	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	52	VAL	0	0.016	0.018	29.250	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	53	LYS	1	0.857	0.932	31.331	-0.012	-0.012	0.000	0.000	0.000	0.000
24	C	54	LEU	0	0.040	0.027	33.619	-0.002	-0.002	0.000	0.000	0.000	0.000
25	C	55	SER	0	-0.017	-0.003	34.638	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	56	ARG	1	0.874	0.923	31.155	-0.013	-0.013	0.000	0.000	0.000	0.000
27	C	57	ASP	-1	-0.919	-0.966	37.647	0.013	0.013	0.000	0.000	0.000	0.000
28	C	58	ILE	0	0.017	0.018	39.063	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	59	THR	0	-0.034	-0.006	39.296	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	60	ILE	0	-0.051	-0.041	40.734	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	61	GLU	-1	-0.918	-0.966	43.391	0.015	0.015	0.000	0.000	0.000	0.000
32	C	62	SER	0	0.048	0.020	44.819	0.000	0.000	0.000	0.000	0.000	0.000
33	C	63	LYS	1	1.008	1.015	43.533	-0.012	-0.012	0.000	0.000	0.000	0.000
34	C	64	ARG	1	0.874	0.918	46.652	-0.008	-0.008	0.000	0.000	0.000	0.000
35	C	65	ILE	0	-0.031	-0.005	49.228	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	66	ILE	0	0.055	0.030	49.586	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	67	PHE	0	-0.047	-0.031	51.570	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	68	LEU	0	-0.095	-0.026	53.629	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	69	LEU	0	-0.067	-0.026	54.389	0.000	0.000	0.000	0.000	0.000	0.000
40	C	70	HIS	0	-0.004	0.004	53.149	0.000	0.000	0.000	0.000	0.000	0.000
41	C	71	SER	0	-0.121	-0.047	58.040	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	72	ILE	0	0.005	0.015	60.963	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	73	ASP	-1	-0.733	-0.840	61.928	0.007	0.007	0.000	0.000	0.000	0.000
44	C	74	SER	0	-0.102	-0.063	65.152	0.001	0.001	0.000	0.000	0.000	0.000
45	C	75	ARG	1	0.755	0.870	68.342	-0.005	-0.005	0.000	0.000	0.000	0.000
46	C	76	LYS	1	0.957	0.982	70.265	-0.006	-0.006	0.000	0.000	0.000	0.000
47	C	77	GLN	0	-0.035	-0.044	69.580	0.000	0.000	0.000	0.000	0.000	0.000
48	C	78	ASN	0	-0.052	0.001	64.870	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	79	LYS	1	0.975	0.976	67.001	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	80	GLU	-1	-0.830	-0.915	64.271	0.009	0.009	0.000	0.000	0.000	0.000
51	C	81	LYS	1	0.980	0.989	60.910	-0.008	-0.008	0.000	0.000	0.000	0.000
52	C	82	VAL	0	-0.021	-0.022	59.064	0.001	0.001	0.000	0.000	0.000	0.000
53	C	83	LEU	0	0.102	0.058	58.204	0.001	0.001	0.000	0.000	0.000	0.000
54	C	84	GLU	-1	-0.925	-0.992	58.068	0.013	0.013	0.000	0.000	0.000	0.000
55	C	85	GLU	-1	-0.962	-0.986	55.674	0.012	0.012	0.000	0.000	0.000	0.000
56	C	86	ALA	0	0.068	0.040	54.592	0.001	0.001	0.000	0.000	0.000	0.000
57	C	87	ARG	1	0.976	0.991	53.351	-0.015	-0.015	0.000	0.000	0.000	0.000
58	C	88	GLN	0	-0.053	-0.012	52.932	0.001	0.001	0.000	0.000	0.000	0.000
59	C	89	ARG	1	0.938	0.978	48.917	-0.011	-0.011	0.000	0.000	0.000	0.000
60	C	90	LEU	0	0.063	0.018	48.914	0.001	0.001	0.000	0.000	0.000	0.000
61	C	91	ASN	0	-0.020	-0.027	48.022	0.002	0.002	0.000	0.000	0.000	0.000
62	C	92	LYS	1	0.889	0.966	46.966	-0.014	-0.014	0.000	0.000	0.000	0.000
63	C	93	LEU	0	-0.057	-0.021	43.540	0.001	0.001	0.000	0.000	0.000	0.000
64	C	94	ILE	0	0.066	0.042	43.562	0.002	0.002	0.000	0.000	0.000	0.000
65	C	95	ALA	0	0.016	-0.001	43.111	0.002	0.002	0.000	0.000	0.000	0.000
66	C	96	VAL	0	-0.040	-0.036	39.875	0.002	0.002	0.000	0.000	0.000	0.000
67	C	97	ASN	0	0.033	0.000	39.078	0.004	0.004	0.000	0.000	0.000	0.000
68	C	98	PHE	0	0.029	0.017	38.276	0.003	0.003	0.000	0.000	0.000	0.000
69	C	99	ARG	1	0.893	0.946	36.897	-0.020	-0.020	0.000	0.000	0.000	0.000
70	C	100	ALA	0	-0.059	-0.051	34.404	0.003	0.003	0.000	0.000	0.000	0.000
71	C	101	VAL	0	0.051	0.046	33.769	0.003	0.003	0.000	0.000	0.000	0.000
72	C	102	ALA	0	0.001	0.006	33.390	0.005	0.005	0.000	0.000	0.000	0.000
73	C	103	LEU	0	-0.145	-0.069	28.497	0.003	0.003	0.000	0.000	0.000	0.000
74	C	104	GLU	-1	-0.849	-0.916	29.083	0.081	0.081	0.000	0.000	0.000	0.000
75	C	105	LEU	0	-0.002	-0.027	26.549	0.003	0.003	0.000	0.000	0.000	0.000
76	C	106	ARG	1	0.763	0.840	21.495	-0.170	-0.170	0.000	0.000	0.000	0.000
77	C	107	ASP	-1	-0.832	-0.878	25.358	0.142	0.142	0.000	0.000	0.000	0.000
78	C	108	GLN	0	-0.004	-0.017	28.397	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	109	ASP	-1	-0.786	-0.882	31.178	0.072	0.072	0.000	0.000	0.000	0.000
80	C	110	VAL	0	0.026	0.028	26.188	-0.003	-0.003	0.000	0.000	0.000	0.000
81	C	111	TYR	0	0.053	-0.034	28.281	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	112	GLN	0	-0.053	-0.023	22.432	-0.009	-0.009	0.000	0.000	0.000	0.000
83	C	113	PHE	0	0.061	0.010	23.113	0.002	0.002	0.000	0.000	0.000	0.000
84	C	114	ARG	1	0.863	0.941	27.710	-0.081	-0.081	0.000	0.000	0.000	0.000
85	C	115	SER	0	-0.015	0.006	28.103	-0.006	-0.006	0.000	0.000	0.000	0.000
86	C	116	SER	0	0.052	0.006	30.041	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	117	TYR	0	-0.042	0.043	32.155	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	118	SER	0	0.078	0.009	34.537	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	119	PRO	0	0.004	0.013	36.698	0.001	0.001	0.000	0.000	0.000	0.000
90	C	120	GLY	0	0.021	0.028	38.228	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	121	LEU	0	-0.006	-0.007	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	122	GLN	0	-0.008	-0.013	39.181	0.002	0.002	0.000	0.000	0.000	0.000
93	C	123	GLU	-1	-0.938	-0.982	42.154	0.016	0.016	0.000	0.000	0.000	0.000
94	C	124	PHE	0	-0.031	0.008	43.370	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	125	ILE	0	0.003	0.020	42.243	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	126	GLU	-1	-0.815	-0.902	46.272	0.016	0.016	0.000	0.000	0.000	0.000
97	C	127	ALA	0	0.026	0.002	48.177	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	128	TYR	0	-0.051	-0.029	48.293	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	129	THR	0	-0.014	-0.023	49.452	0.000	0.000	0.000	0.000	0.000	0.000
100	C	130	TYR	0	-0.008	-0.014	52.012	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	131	MET	0	-0.064	-0.029	53.616	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	132	GLU	-1	-0.830	-0.944	53.169	0.022	0.022	0.000	0.000	0.000	0.000
103	C	133	TYR	0	0.007	0.003	56.152	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	134	LEU	0	-0.016	-0.003	57.728	-0.001	-0.001	0.000	0.000	0.000	0.000
105	C	135	CYS	0	-0.121	-0.051	58.886	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	136	HIS	0	-0.067	-0.021	60.671	0.000	0.000	0.000	0.000	0.000	0.000
107	C	137	GLU	-1	-0.927	-0.954	62.919	0.013	0.013	0.000	0.000	0.000	0.000
108	C	145	THR	0	-0.025	-0.025	61.081	0.000	0.000	0.000	0.000	0.000	0.000
109	C	146	LYS	1	0.889	0.958	55.619	-0.023	-0.023	0.000	0.000	0.000	0.000
110	C	147	SER	0	-0.011	-0.004	56.467	0.000	0.000	0.000	0.000	0.000	0.000
111	C	148	VAL	0	0.098	-0.005	54.038	0.000	0.000	0.000	0.000	0.000	0.000
112	C	149	SER	0	-0.063	-0.012	50.395	0.001	0.001	0.000	0.000	0.000	0.000
113	C	150	ASP	-1	-0.843	-0.902	50.079	0.027	0.027	0.000	0.000	0.000	0.000
114	C	151	TRP	0	0.042	-0.003	44.082	0.001	0.001	0.000	0.000	0.000	0.000
115	C	152	GLN	0	-0.045	-0.007	45.145	0.001	0.001	0.000	0.000	0.000	0.000
116	C	153	ALA	0	0.037	0.005	46.658	0.001	0.001	0.000	0.000	0.000	0.000
117	C	154	ILE	0	-0.031	-0.005	44.352	0.000	0.000	0.000	0.000	0.000	0.000
118	C	155	GLN	0	0.083	0.029	41.296	0.002	0.002	0.000	0.000	0.000	0.000
119	C	156	ALA	0	-0.043	-0.022	43.589	0.002	0.002	0.000	0.000	0.000	0.000
120	C	157	VAL	0	-0.024	-0.008	46.203	0.000	0.000	0.000	0.000	0.000	0.000
121	C	158	MET	0	-0.080	-0.026	41.325	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	159	GLN	0	-0.046	-0.030	40.525	0.003	0.003	0.000	0.000	0.000	0.000
123	C	160	TYR	0	-0.030	-0.006	42.607	0.000	0.000	0.000	0.000	0.000	0.000
124	C	161	VAL	0	-0.074	-0.009	38.566	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	162	GLU	-1	-0.960	-0.966	39.525	0.046	0.046	0.000	0.000	0.000	0.000
126	C	191	PHE	0	-0.027	-0.013	36.826	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	192	PHE	0	-0.008	-0.017	36.065	0.004	0.004	0.000	0.000	0.000	0.000
128	C	193	VAL	0	-0.006	0.009	34.820	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	194	ASP	-1	-0.759	-0.887	37.563	0.040	0.040	0.000	0.000	0.000	0.000
130	C	195	PRO	0	-0.009	0.001	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	196	THR	0	0.024	-0.010	38.432	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	197	GLU	-1	-0.886	-0.965	37.225	0.046	0.046	0.000	0.000	0.000	0.000
133	C	198	TYR	0	0.004	-0.006	40.611	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	199	ILE	0	-0.016	-0.001	43.345	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	200	LEU	0	-0.040	0.001	40.684	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	201	GLY	0	0.096	0.043	44.147	-0.002	-0.002	0.000	0.000	0.000	0.000
137	C	202	LEU	0	0.034	0.014	45.620	-0.002	-0.002	0.000	0.000	0.000	0.000
138	C	203	SER	0	-0.056	-0.030	47.400	-0.002	-0.002	0.000	0.000	0.000	0.000
139	C	204	ASP	-1	-0.853	-0.904	45.380	0.021	0.021	0.000	0.000	0.000	0.000
140	C	205	LEU	0	0.038	0.051	48.517	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	206	THR	0	-0.065	-0.047	51.425	-0.001	-0.001	0.000	0.000	0.000	0.000
142	C	207	GLY	0	-0.022	-0.016	51.777	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	208	GLU	-1	-0.713	-0.922	52.199	0.013	0.013	0.000	0.000	0.000	0.000
144	C	209	LEU	0	-0.004	0.018	53.863	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	210	MET	0	-0.061	-0.033	56.125	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	211	ARG	1	0.769	0.905	50.077	-0.014	-0.014	0.000	0.000	0.000	0.000
147	C	212	ARG	1	1.004	0.996	57.322	-0.012	-0.012	0.000	0.000	0.000	0.000
148	C	213	CYS	0	-0.086	-0.027	59.908	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	214	ILE	0	-0.056	-0.021	58.777	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	215	ASN	0	-0.006	0.001	59.273	0.000	0.000	0.000	0.000	0.000	0.000
151	C	216	SER	0	0.005	0.019	62.618	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	217	LEU	0	0.015	0.026	66.062	0.000	0.000	0.000	0.000	0.000	0.000
153	C	218	GLY	0	-0.008	-0.021	67.658	0.000	0.000	0.000	0.000	0.000	0.000
154	C	219	SER	0	-0.034	-0.047	67.736	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	220	GLY	0	-0.037	-0.017	70.181	0.000	0.000	0.000	0.000	0.000	0.000
156	C	221	ASP	-1	-0.802	-0.868	71.653	0.006	0.006	0.000	0.000	0.000	0.000
157	C	222	THR	0	0.038	-0.029	68.589	0.000	0.000	0.000	0.000	0.000	0.000
158	C	223	ASP	-1	-0.955	-0.960	70.661	0.009	0.009	0.000	0.000	0.000	0.000
159	C	224	THR	0	-0.004	0.007	66.939	0.000	0.000	0.000	0.000	0.000	0.000
160	C	225	CYS	0	0.046	0.020	65.330	0.000	0.000	0.000	0.000	0.000	0.000
161	C	226	LEU	0	0.018	-0.003	65.284	0.001	0.001	0.000	0.000	0.000	0.000
162	C	227	ASP	-1	-0.861	-0.923	64.963	0.012	0.012	0.000	0.000	0.000	0.000
163	C	228	THR	0	-0.001	0.001	60.282	0.001	0.001	0.000	0.000	0.000	0.000
164	C	229	CYS	0	-0.064	-0.033	61.426	0.000	0.000	0.000	0.000	0.000	0.000
165	C	230	LYS	1	0.956	0.987	62.760	-0.013	-0.013	0.000	0.000	0.000	0.000
166	C	231	ALA	0	0.032	0.033	59.423	0.001	0.001	0.000	0.000	0.000	0.000
167	C	232	LEU	0	0.000	-0.020	57.187	0.001	0.001	0.000	0.000	0.000	0.000
168	C	233	GLN	0	-0.002	0.002	58.468	0.001	0.001	0.000	0.000	0.000	0.000
169	C	234	HIS	0	-0.035	-0.004	59.406	0.000	0.000	0.000	0.000	0.000	0.000
170	C	235	PHE	0	0.037	0.017	52.812	0.001	0.001	0.000	0.000	0.000	0.000
171	C	236	TYR	0	0.013	0.006	54.286	0.001	0.001	0.000	0.000	0.000	0.000
172	C	237	SER	0	-0.018	-0.025	55.430	0.001	0.001	0.000	0.000	0.000	0.000
173	C	238	GLY	0	0.033	0.016	54.766	0.001	0.001	0.000	0.000	0.000	0.000
174	C	239	TYR	0	-0.093	-0.095	48.099	0.001	0.001	0.000	0.000	0.000	0.000
175	C	240	ILE	0	-0.099	-0.052	51.152	0.001	0.001	0.000	0.000	0.000	0.000
176	C	241	SER	0	-0.079	-0.023	53.120	0.001	0.001	0.000	0.000	0.000	0.000
177	C	242	LEU	0	0.035	0.033	47.536	0.001	0.001	0.000	0.000	0.000	0.000
178	C	243	ASN	0	0.013	0.007	44.161	-0.003	-0.003	0.000	0.000	0.000	0.000
179	C	244	CYS	0	0.000	0.003	45.363	0.001	0.001	0.000	0.000	0.000	0.000
180	C	245	GLN	0	-0.009	-0.029	43.759	0.000	0.000	0.000	0.000	0.000	0.000
181	C	246	ARG	1	0.826	0.930	41.883	-0.026	-0.026	0.000	0.000	0.000	0.000
182	C	247	ALA	0	0.095	0.073	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	248	ARG	1	0.867	0.887	38.902	-0.028	-0.028	0.000	0.000	0.000	0.000
184	C	249	GLU	-1	-0.846	-0.912	39.166	0.039	0.039	0.000	0.000	0.000	0.000
185	C	250	LEU	0	0.138	0.064	41.151	-0.002	-0.002	0.000	0.000	0.000	0.000
186	C	251	TRP	0	0.026	0.027	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	252	ARG	1	0.939	0.976	38.482	-0.028	-0.028	0.000	0.000	0.000	0.000
188	C	253	LYS	1	0.868	0.924	44.106	-0.024	-0.024	0.000	0.000	0.000	0.000
189	C	254	ILE	0	0.051	0.019	47.175	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	255	THR	0	-0.042	-0.019	48.828	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	256	THR	0	0.002	-0.002	49.035	-0.001	-0.001	0.000	0.000	0.000	0.000
192	C	257	MET	0	0.008	0.036	50.679	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	258	LYS	1	0.980	1.012	53.101	-0.016	-0.016	0.000	0.000	0.000	0.000
194	C	259	GLN	0	0.012	-0.005	54.803	0.000	0.000	0.000	0.000	0.000	0.000
195	C	260	SER	0	-0.078	-0.069	55.130	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	261	VAL	0	0.054	0.022	56.943	-0.001	-0.001	0.000	0.000	0.000	0.000
197	C	262	LEU	0	0.008	0.004	59.246	0.000	0.000	0.000	0.000	0.000	0.000
198	C	263	LYS	1	0.882	0.963	55.086	-0.011	-0.011	0.000	0.000	0.000	0.000
199	C	264	ALA	0	0.067	0.020	60.924	0.000	0.000	0.000	0.000	0.000	0.000
200	C	265	GLU	-1	-0.899	-0.973	62.730	0.012	0.012	0.000	0.000	0.000	0.000
201	C	266	ASN	0	-0.053	-0.024	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
202	C	267	VAL	0	0.039	0.014	64.253	0.000	0.000	0.000	0.000	0.000	0.000
203	C	269	TYR	0	-0.068	-0.016	68.776	0.000	0.000	0.000	0.000	0.000	0.000
204	C	270	ASN	0	0.007	-0.009	69.119	0.000	0.000	0.000	0.000	0.000	0.000
205	C	271	VAL	0	-0.035	-0.001	70.447	0.000	0.000	0.000	0.000	0.000	0.000
206	C	272	LYS	1	0.926	0.982	73.002	-0.009	-0.009	0.000	0.000	0.000	0.000
207	C	273	VAL	0	-0.015	-0.005	75.705	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:31:VAL)