FMO DATABASE

FMODB ID: M9V3Z

Calculation Name: 4JHP-C-Xray372

Preferred Name: Phosphodiesterase 6D

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JHP

Chain ID: C

ChEMBL ID: CHEMBL3860

UniProt ID: O43924

Base Structure: X-ray

Registration Date: 2023-09-26

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	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	362
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5818522.195626
FMO2-HF: Nuclear repulsion	5680317.521035
FMO2-HF: Total energy	-138204.674591
FMO2-MP2: Total energy	-138604.793622

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:7:LEU)

Summations of interaction energy for fragment #1(C:7:LEU)

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.
-4.368	-0.99	0.121	-1.574	-1.924	0

Interaction energy analysis for fragmet #1(C:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.003

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	9	PRO	0	0.003	0.003	3.316	-3.591	-0.940	0.037	-1.351	-1.337	0.001
4	C	10	ASP	-1	-0.858	-0.926	6.007	-1.078	-1.078	0.000	0.000	0.000	0.000
5	C	11	SER	0	-0.016	-0.010	7.864	0.246	0.246	0.000	0.000	0.000	0.000
6	C	12	GLY	0	0.005	-0.006	7.965	0.253	0.253	0.000	0.000	0.000	0.000
7	C	13	ALA	0	-0.100	-0.055	7.062	-0.197	-0.197	0.000	0.000	0.000	0.000
8	C	14	VAL	0	0.015	0.006	9.100	0.066	0.066	0.000	0.000	0.000	0.000
9	C	15	PHE	0	-0.015	-0.020	7.958	0.085	0.085	0.000	0.000	0.000	0.000
10	C	16	THR	0	-0.042	-0.018	12.641	-0.018	-0.018	0.000	0.000	0.000	0.000
11	C	17	PHE	0	0.021	0.014	14.038	0.033	0.033	0.000	0.000	0.000	0.000
12	C	18	GLY	0	0.060	0.036	18.196	-0.015	-0.015	0.000	0.000	0.000	0.000
13	C	19	LYS	1	0.899	0.944	20.641	-0.019	-0.019	0.000	0.000	0.000	0.000
14	C	20	SER	0	0.026	0.014	17.842	-0.008	-0.008	0.000	0.000	0.000	0.000
15	C	21	LYS	1	0.794	0.868	20.963	-0.028	-0.028	0.000	0.000	0.000	0.000
16	C	22	PHE	0	-0.006	0.003	15.048	-0.001	-0.001	0.000	0.000	0.000	0.000
17	C	23	ALA	0	0.023	0.010	18.346	0.001	0.001	0.000	0.000	0.000	0.000
18	C	24	GLU	-1	-0.933	-0.952	17.839	0.165	0.165	0.000	0.000	0.000	0.000
19	C	25	ASN	0	-0.004	-0.002	14.647	-0.004	-0.004	0.000	0.000	0.000	0.000
20	C	26	ASN	0	-0.106	-0.060	12.901	0.028	0.028	0.000	0.000	0.000	0.000
21	C	27	PRO	0	0.054	0.006	9.317	-0.045	-0.045	0.000	0.000	0.000	0.000
22	C	28	GLY	0	0.035	0.044	12.343	-0.028	-0.028	0.000	0.000	0.000	0.000
23	C	29	LYS	1	0.863	0.915	4.380	-0.513	-0.437	-0.001	-0.004	-0.071	0.000
24	C	30	PHE	0	-0.038	-0.006	8.857	0.096	0.096	0.000	0.000	0.000	0.000
25	C	31	TRP	0	0.067	0.025	3.057	-0.899	-0.248	0.085	-0.219	-0.516	-0.001
26	C	32	PHE	0	0.021	0.011	9.505	0.130	0.130	0.000	0.000	0.000	0.000
27	C	33	LYS	1	0.931	0.949	7.679	0.750	0.750	0.000	0.000	0.000	0.000
28	C	34	ASN	0	-0.005	0.003	10.020	-0.004	-0.004	0.000	0.000	0.000	0.000
29	C	35	ASP	-1	-0.704	-0.856	11.926	-0.256	-0.256	0.000	0.000	0.000	0.000
30	C	36	VAL	0	0.011	0.016	12.454	-0.142	-0.142	0.000	0.000	0.000	0.000
31	C	37	PRO	0	0.015	0.008	13.438	0.076	0.076	0.000	0.000	0.000	0.000
32	C	38	VAL	0	-0.039	-0.022	16.675	-0.026	-0.026	0.000	0.000	0.000	0.000
33	C	39	HIS	0	0.032	0.014	20.000	0.008	0.008	0.000	0.000	0.000	0.000
34	C	40	LEU	0	-0.032	-0.009	17.199	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	41	SER	0	0.036	0.004	21.360	0.010	0.010	0.000	0.000	0.000	0.000
36	C	42	CYS	0	-0.039	-0.023	22.449	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	43	GLY	0	0.101	0.069	25.054	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	44	ASP	-1	-0.759	-0.856	27.535	-0.010	-0.010	0.000	0.000	0.000	0.000
39	C	45	GLU	-1	-0.842	-0.906	27.425	0.018	0.018	0.000	0.000	0.000	0.000
40	C	46	HIS	0	-0.013	-0.006	25.045	0.014	0.014	0.000	0.000	0.000	0.000
41	C	47	SER	0	0.042	0.027	21.400	-0.006	-0.006	0.000	0.000	0.000	0.000
42	C	48	ALA	0	0.017	0.004	22.568	0.005	0.005	0.000	0.000	0.000	0.000
43	C	49	VAL	0	-0.029	-0.021	16.709	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	50	VAL	0	0.046	0.034	20.089	0.006	0.006	0.000	0.000	0.000	0.000
45	C	51	THR	0	-0.030	-0.034	16.355	-0.009	-0.009	0.000	0.000	0.000	0.000
46	C	52	GLY	0	0.051	0.026	18.039	0.029	0.029	0.000	0.000	0.000	0.000
47	C	53	ASN	0	-0.151	-0.070	16.428	0.040	0.040	0.000	0.000	0.000	0.000
48	C	54	ASN	0	-0.023	-0.007	20.106	0.035	0.035	0.000	0.000	0.000	0.000
49	C	55	LYS	1	0.864	0.948	16.932	0.330	0.330	0.000	0.000	0.000	0.000
50	C	56	LEU	0	0.046	0.026	21.200	-0.013	-0.013	0.000	0.000	0.000	0.000
51	C	57	TYR	0	-0.046	-0.032	16.239	0.021	0.021	0.000	0.000	0.000	0.000
52	C	58	MET	0	0.012	0.024	20.194	-0.008	-0.008	0.000	0.000	0.000	0.000
53	C	59	PHE	0	-0.021	-0.022	18.266	0.012	0.012	0.000	0.000	0.000	0.000
54	C	60	GLY	0	0.085	0.049	21.834	-0.008	-0.008	0.000	0.000	0.000	0.000
55	C	61	SER	0	-0.087	-0.075	23.908	0.007	0.007	0.000	0.000	0.000	0.000
56	C	62	ASN	0	0.013	-0.019	27.520	-0.015	-0.015	0.000	0.000	0.000	0.000
57	C	63	ASN	0	0.006	0.011	29.400	0.003	0.003	0.000	0.000	0.000	0.000
58	C	64	TRP	0	0.019	0.004	32.757	0.001	0.001	0.000	0.000	0.000	0.000
59	C	65	GLY	0	0.047	0.033	31.746	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	66	GLN	0	0.018	-0.002	29.157	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	67	LEU	0	-0.042	-0.010	24.401	-0.009	-0.009	0.000	0.000	0.000	0.000
62	C	68	GLY	0	0.011	0.016	27.051	-0.008	-0.008	0.000	0.000	0.000	0.000
63	C	69	LEU	0	-0.065	-0.049	24.257	-0.003	-0.003	0.000	0.000	0.000	0.000
64	C	70	GLY	0	0.004	0.005	28.321	0.004	0.004	0.000	0.000	0.000	0.000
65	C	71	SER	0	-0.075	-0.035	29.629	0.006	0.006	0.000	0.000	0.000	0.000
66	C	72	LYS	1	0.887	0.915	31.835	-0.004	-0.004	0.000	0.000	0.000	0.000
67	C	73	SER	0	-0.007	0.009	29.425	0.003	0.003	0.000	0.000	0.000	0.000
68	C	74	ALA	0	0.023	0.008	27.034	-0.005	-0.005	0.000	0.000	0.000	0.000
69	C	75	ILE	0	-0.016	-0.006	22.099	0.003	0.003	0.000	0.000	0.000	0.000
70	C	76	SER	0	0.011	0.012	20.954	-0.004	-0.004	0.000	0.000	0.000	0.000
71	C	77	LYS	1	0.948	0.969	16.572	-0.019	-0.019	0.000	0.000	0.000	0.000
72	C	78	PRO	0	0.008	0.013	14.565	-0.010	-0.010	0.000	0.000	0.000	0.000
73	C	79	THR	0	-0.077	-0.041	17.584	0.017	0.017	0.000	0.000	0.000	0.000
74	C	80	CYM	-1	-0.763	-0.815	19.156	-0.130	-0.130	0.000	0.000	0.000	0.000
75	C	81	VAL	0	0.050	0.028	20.848	0.020	0.020	0.000	0.000	0.000	0.000
76	C	82	LYS	1	0.934	0.939	21.919	0.027	0.027	0.000	0.000	0.000	0.000
77	C	83	ALA	0	0.021	0.007	25.685	-0.004	-0.004	0.000	0.000	0.000	0.000
78	C	84	LEU	0	0.048	0.026	26.842	0.000	0.000	0.000	0.000	0.000	0.000
79	C	85	LYS	1	0.738	0.833	20.903	0.118	0.118	0.000	0.000	0.000	0.000
80	C	86	PRO	0	-0.042	-0.017	26.307	-0.009	-0.009	0.000	0.000	0.000	0.000
81	C	87	GLU	-1	-0.815	-0.858	28.740	-0.089	-0.089	0.000	0.000	0.000	0.000
82	C	88	LYS	1	0.919	0.962	26.265	0.149	0.149	0.000	0.000	0.000	0.000
83	C	89	VAL	0	0.004	-0.001	24.827	0.005	0.005	0.000	0.000	0.000	0.000
84	C	90	LYS	1	0.815	0.908	25.238	0.164	0.164	0.000	0.000	0.000	0.000
85	C	91	LEU	0	0.003	0.014	26.050	-0.011	-0.011	0.000	0.000	0.000	0.000
86	C	92	ALA	0	-0.002	-0.016	25.617	0.008	0.008	0.000	0.000	0.000	0.000
87	C	93	ALA	0	0.012	0.021	27.437	-0.006	-0.006	0.000	0.000	0.000	0.000
88	C	94	CYS	0	-0.084	-0.018	26.869	0.002	0.002	0.000	0.000	0.000	0.000
89	C	95	GLY	0	0.134	0.074	29.234	0.000	0.000	0.000	0.000	0.000	0.000
90	C	96	ARG	1	0.814	0.894	31.189	0.016	0.016	0.000	0.000	0.000	0.000
91	C	97	ASN	0	-0.049	-0.029	32.517	0.001	0.001	0.000	0.000	0.000	0.000
92	C	98	HIS	0	0.010	0.016	33.169	0.005	0.005	0.000	0.000	0.000	0.000
93	C	99	THR	0	-0.024	-0.033	27.815	-0.004	-0.004	0.000	0.000	0.000	0.000
94	C	100	LEU	0	-0.004	0.019	30.997	0.003	0.003	0.000	0.000	0.000	0.000
95	C	101	VAL	0	0.004	-0.013	27.969	-0.008	-0.008	0.000	0.000	0.000	0.000
96	C	102	SER	0	0.029	0.037	29.927	0.005	0.005	0.000	0.000	0.000	0.000
97	C	103	THR	0	-0.012	-0.029	29.586	-0.011	-0.011	0.000	0.000	0.000	0.000
98	C	104	GLU	-1	-0.858	-0.952	28.869	-0.158	-0.158	0.000	0.000	0.000	0.000
99	C	105	GLY	0	-0.040	-0.018	31.669	0.003	0.003	0.000	0.000	0.000	0.000
100	C	106	GLY	0	0.008	0.000	34.460	0.006	0.006	0.000	0.000	0.000	0.000
101	C	107	ASN	0	-0.052	-0.007	34.580	0.008	0.008	0.000	0.000	0.000	0.000
102	C	108	VAL	0	0.039	0.010	33.965	-0.008	-0.008	0.000	0.000	0.000	0.000
103	C	109	TYR	0	-0.093	-0.071	32.221	0.008	0.008	0.000	0.000	0.000	0.000
104	C	110	ALA	0	0.034	0.017	33.535	-0.004	-0.004	0.000	0.000	0.000	0.000
105	C	111	THR	0	-0.026	-0.005	30.474	0.004	0.004	0.000	0.000	0.000	0.000
106	C	112	GLY	0	0.004	0.003	33.558	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	113	GLY	0	0.045	0.003	34.498	0.002	0.002	0.000	0.000	0.000	0.000
108	C	114	ASN	0	-0.032	-0.047	37.457	-0.006	-0.006	0.000	0.000	0.000	0.000
109	C	115	ASN	0	0.005	0.011	40.589	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	116	GLU	-1	-0.854	-0.927	42.620	-0.016	-0.016	0.000	0.000	0.000	0.000
111	C	117	GLY	0	0.016	0.002	43.375	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	118	GLN	0	0.037	0.011	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
113	C	119	LEU	0	-0.048	-0.006	36.165	-0.005	-0.005	0.000	0.000	0.000	0.000
114	C	120	GLY	0	-0.039	-0.013	38.927	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	121	LEU	0	-0.010	-0.025	38.799	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	122	GLY	0	-0.018	-0.007	42.755	0.001	0.001	0.000	0.000	0.000	0.000
117	C	123	ASP	-1	-0.804	-0.859	43.921	-0.022	-0.022	0.000	0.000	0.000	0.000
118	C	124	THR	0	0.026	-0.007	44.318	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	125	GLU	-1	-0.965	-0.961	43.291	-0.011	-0.011	0.000	0.000	0.000	0.000
120	C	126	GLU	-1	-0.864	-0.908	37.770	-0.008	-0.008	0.000	0.000	0.000	0.000
121	C	127	ARG	1	0.783	0.862	36.577	0.025	0.025	0.000	0.000	0.000	0.000
122	C	128	ASN	0	0.021	0.003	33.271	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	129	THR	0	-0.034	-0.012	32.071	0.000	0.000	0.000	0.000	0.000	0.000
124	C	130	PHE	0	0.032	0.007	27.734	0.000	0.000	0.000	0.000	0.000	0.000
125	C	131	HIS	0	-0.026	-0.011	33.032	0.002	0.002	0.000	0.000	0.000	0.000
126	C	132	VAL	0	0.008	-0.002	36.530	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	133	ILE	0	0.005	0.010	37.598	0.004	0.004	0.000	0.000	0.000	0.000
128	C	134	SER	0	-0.027	-0.028	39.919	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	135	PHE	0	-0.017	0.002	42.410	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	136	PHE	0	-0.015	-0.005	38.793	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	137	THR	0	0.051	0.025	40.363	0.000	0.000	0.000	0.000	0.000	0.000
132	C	138	SER	0	0.034	0.012	38.541	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	139	GLU	-1	-0.841	-0.897	39.577	-0.066	-0.066	0.000	0.000	0.000	0.000
134	C	140	HIS	0	0.029	0.017	39.677	-0.003	-0.003	0.000	0.000	0.000	0.000
135	C	141	LYS	1	0.865	0.939	36.435	0.080	0.080	0.000	0.000	0.000	0.000
136	C	142	ILE	0	-0.003	0.006	33.369	0.001	0.001	0.000	0.000	0.000	0.000
137	C	143	LYS	1	0.909	0.967	32.940	0.096	0.096	0.000	0.000	0.000	0.000
138	C	144	GLN	0	0.027	0.003	30.582	-0.006	-0.006	0.000	0.000	0.000	0.000
139	C	145	LEU	0	-0.011	0.005	30.533	0.007	0.007	0.000	0.000	0.000	0.000
140	C	146	SER	0	0.021	-0.008	31.355	-0.002	-0.002	0.000	0.000	0.000	0.000
141	C	147	ALA	0	-0.003	-0.009	32.337	0.003	0.003	0.000	0.000	0.000	0.000
142	C	148	GLY	0	0.115	0.085	32.945	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	149	SER	0	-0.037	-0.041	35.325	0.002	0.002	0.000	0.000	0.000	0.000
144	C	150	ASN	0	-0.002	0.000	37.359	0.001	0.001	0.000	0.000	0.000	0.000
145	C	151	THR	0	0.048	0.038	37.900	0.000	0.000	0.000	0.000	0.000	0.000
146	C	152	SER	0	-0.021	-0.032	36.702	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	153	ALA	0	0.031	0.022	36.358	0.002	0.002	0.000	0.000	0.000	0.000
148	C	154	ALA	0	-0.013	-0.011	35.771	-0.005	-0.005	0.000	0.000	0.000	0.000
149	C	155	LEU	0	-0.009	0.011	35.551	0.005	0.005	0.000	0.000	0.000	0.000
150	C	156	THR	0	-0.076	-0.050	36.138	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	157	GLU	-1	-0.877	-0.971	33.621	-0.116	-0.116	0.000	0.000	0.000	0.000
152	C	158	ASP	-1	-0.890	-0.902	37.785	-0.072	-0.072	0.000	0.000	0.000	0.000
153	C	159	GLY	0	0.017	0.020	40.211	0.004	0.004	0.000	0.000	0.000	0.000
154	C	160	ARG	1	0.730	0.822	41.407	0.069	0.069	0.000	0.000	0.000	0.000
155	C	161	LEU	0	0.044	0.022	39.269	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	162	PHE	0	-0.008	-0.013	40.740	0.005	0.005	0.000	0.000	0.000	0.000
157	C	163	MET	0	0.005	0.005	39.454	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	164	TRP	0	-0.027	-0.025	37.549	0.001	0.001	0.000	0.000	0.000	0.000
159	C	165	GLY	0	0.030	0.019	41.387	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	166	ASP	-1	-0.784	-0.895	42.466	-0.022	-0.022	0.000	0.000	0.000	0.000
161	C	167	ASN	0	-0.042	-0.039	43.987	-0.004	-0.004	0.000	0.000	0.000	0.000
162	C	168	SER	0	-0.016	-0.030	46.157	0.001	0.001	0.000	0.000	0.000	0.000
163	C	169	GLU	-1	-0.795	-0.900	45.732	-0.019	-0.019	0.000	0.000	0.000	0.000
164	C	170	GLY	0	-0.040	-0.011	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
165	C	171	GLN	0	0.081	0.041	41.813	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	172	ILE	0	-0.042	-0.018	41.462	-0.003	-0.003	0.000	0.000	0.000	0.000
167	C	173	GLY	0	0.017	0.017	43.814	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	174	LEU	0	-0.043	-0.024	46.466	0.000	0.000	0.000	0.000	0.000	0.000
169	C	175	LYS	1	0.914	0.946	49.221	0.033	0.033	0.000	0.000	0.000	0.000
170	C	176	ASN	0	0.010	-0.006	51.926	0.000	0.000	0.000	0.000	0.000	0.000
171	C	177	VAL	0	-0.038	0.005	50.552	0.001	0.001	0.000	0.000	0.000	0.000
172	C	178	SER	0	0.058	0.044	50.790	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	179	ASN	0	-0.017	-0.024	46.672	0.001	0.001	0.000	0.000	0.000	0.000
174	C	180	VAL	0	-0.030	0.006	45.628	0.000	0.000	0.000	0.000	0.000	0.000
175	C	181	CYS	0	0.030	0.039	44.886	-0.001	-0.001	0.000	0.000	0.000	0.000
176	C	182	VAL	0	-0.002	-0.001	44.487	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	183	PRO	0	-0.023	-0.006	41.512	0.001	0.001	0.000	0.000	0.000	0.000
178	C	184	GLN	0	-0.002	0.014	44.042	0.001	0.001	0.000	0.000	0.000	0.000
179	C	185	GLN	0	-0.035	-0.024	45.143	-0.004	-0.004	0.000	0.000	0.000	0.000
180	C	186	VAL	0	0.003	0.010	44.300	0.003	0.003	0.000	0.000	0.000	0.000
181	C	187	THR	0	-0.027	-0.031	45.470	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	188	ILE	0	0.020	0.012	45.799	0.002	0.002	0.000	0.000	0.000	0.000
183	C	189	GLY	0	-0.028	-0.004	49.276	0.001	0.001	0.000	0.000	0.000	0.000
184	C	190	LYS	1	0.774	0.859	46.244	0.050	0.050	0.000	0.000	0.000	0.000
185	C	191	PRO	0	0.002	0.011	42.911	0.000	0.000	0.000	0.000	0.000	0.000
186	C	192	VAL	0	-0.004	-0.002	38.951	0.000	0.000	0.000	0.000	0.000	0.000
187	C	193	SER	0	-0.046	-0.039	36.997	-0.004	-0.004	0.000	0.000	0.000	0.000
188	C	194	TRP	0	0.030	0.015	28.792	-0.011	-0.011	0.000	0.000	0.000	0.000
189	C	195	ILE	0	-0.009	-0.006	34.619	0.006	0.006	0.000	0.000	0.000	0.000
190	C	196	SER	0	-0.028	0.002	32.648	-0.004	-0.004	0.000	0.000	0.000	0.000
191	C	197	CYS	0	-0.027	-0.022	34.300	0.003	0.003	0.000	0.000	0.000	0.000
192	C	198	GLY	0	0.072	0.040	34.179	-0.002	-0.002	0.000	0.000	0.000	0.000
193	C	199	TYR	0	-0.141	-0.106	31.615	0.000	0.000	0.000	0.000	0.000	0.000
194	C	200	TYR	0	0.048	0.006	36.946	0.001	0.001	0.000	0.000	0.000	0.000
195	C	201	HIS	0	-0.004	0.001	37.451	0.003	0.003	0.000	0.000	0.000	0.000
196	C	202	SER	0	-0.005	-0.008	38.552	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	203	ALA	0	0.003	0.005	38.090	0.002	0.002	0.000	0.000	0.000	0.000
198	C	204	PHE	0	-0.016	-0.020	38.087	-0.004	-0.004	0.000	0.000	0.000	0.000
199	C	205	VAL	0	0.017	0.018	36.782	0.003	0.003	0.000	0.000	0.000	0.000
200	C	206	THR	0	0.022	-0.004	39.538	-0.003	-0.003	0.000	0.000	0.000	0.000
201	C	207	THR	0	0.007	-0.017	40.168	-0.002	-0.002	0.000	0.000	0.000	0.000
202	C	208	ASP	-1	-0.897	-0.905	41.612	-0.059	-0.059	0.000	0.000	0.000	0.000
203	C	209	GLY	0	-0.003	0.009	40.773	0.002	0.002	0.000	0.000	0.000	0.000
204	C	210	GLU	-1	-0.771	-0.841	41.827	-0.047	-0.047	0.000	0.000	0.000	0.000
205	C	211	LEU	0	0.021	0.011	39.046	-0.003	-0.003	0.000	0.000	0.000	0.000
206	C	212	TYR	0	-0.050	-0.054	42.163	0.004	0.004	0.000	0.000	0.000	0.000
207	C	213	VAL	0	-0.013	-0.006	41.348	-0.003	-0.003	0.000	0.000	0.000	0.000
208	C	214	PHE	0	-0.028	-0.023	41.929	0.001	0.001	0.000	0.000	0.000	0.000
209	C	215	GLY	0	0.021	0.009	43.125	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	216	GLU	-1	-0.808	-0.894	43.531	-0.018	-0.018	0.000	0.000	0.000	0.000
211	C	217	PRO	0	-0.054	-0.017	44.895	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	218	GLU	-1	-0.882	-0.945	45.325	-0.014	-0.014	0.000	0.000	0.000	0.000
213	C	219	ASN	0	-0.061	-0.066	42.486	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	220	GLY	0	0.034	0.023	43.204	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	221	LYS	1	0.800	0.879	39.896	0.022	0.022	0.000	0.000	0.000	0.000
216	C	222	LEU	0	-0.036	-0.008	40.991	-0.003	-0.003	0.000	0.000	0.000	0.000
217	C	223	GLY	0	0.020	0.013	43.583	-0.002	-0.002	0.000	0.000	0.000	0.000
218	C	224	LEU	0	-0.029	-0.010	44.332	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	225	PRO	0	0.036	0.017	47.951	0.002	0.002	0.000	0.000	0.000	0.000
220	C	226	ASN	0	0.067	0.002	51.174	0.000	0.000	0.000	0.000	0.000	0.000
221	C	227	GLN	0	-0.003	0.001	53.312	0.001	0.001	0.000	0.000	0.000	0.000
222	C	228	LEU	0	0.002	-0.001	51.488	0.000	0.000	0.000	0.000	0.000	0.000
223	C	229	LEU	0	0.021	0.031	48.715	-0.001	-0.001	0.000	0.000	0.000	0.000
224	C	230	GLY	0	0.005	0.006	51.709	0.000	0.000	0.000	0.000	0.000	0.000
225	C	231	ASN	0	-0.102	-0.061	53.245	0.001	0.001	0.000	0.000	0.000	0.000
226	C	232	HIS	0	0.014	0.010	48.206	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	233	ARG	1	0.827	0.900	48.066	0.020	0.020	0.000	0.000	0.000	0.000
228	C	234	THR	0	-0.070	-0.045	49.542	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	235	PRO	0	-0.028	-0.005	45.687	0.001	0.001	0.000	0.000	0.000	0.000
230	C	236	GLN	0	-0.019	-0.009	47.004	0.001	0.001	0.000	0.000	0.000	0.000
231	C	237	LEU	0	0.009	0.012	46.120	-0.001	-0.001	0.000	0.000	0.000	0.000
232	C	238	VAL	0	0.011	-0.001	43.118	0.002	0.002	0.000	0.000	0.000	0.000
233	C	239	SER	0	-0.037	-0.022	45.474	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	240	GLU	-1	-0.940	-0.974	46.334	-0.034	-0.034	0.000	0.000	0.000	0.000
235	C	241	ILE	0	-0.047	-0.009	40.230	0.000	0.000	0.000	0.000	0.000	0.000
236	C	242	PRO	0	-0.034	0.001	43.798	-0.001	-0.001	0.000	0.000	0.000	0.000
237	C	243	GLU	-1	-0.811	-0.881	40.347	-0.057	-0.057	0.000	0.000	0.000	0.000
238	C	244	LYS	1	0.919	0.970	41.039	0.065	0.065	0.000	0.000	0.000	0.000
239	C	245	VAL	0	0.001	-0.016	37.489	-0.003	-0.003	0.000	0.000	0.000	0.000
240	C	246	ILE	0	-0.053	-0.031	33.197	-0.002	-0.002	0.000	0.000	0.000	0.000
241	C	247	GLN	0	-0.048	-0.036	28.709	-0.002	-0.002	0.000	0.000	0.000	0.000
242	C	248	VAL	0	0.031	0.012	33.693	0.005	0.005	0.000	0.000	0.000	0.000
243	C	249	ALA	0	-0.032	-0.018	30.510	-0.005	-0.005	0.000	0.000	0.000	0.000
244	C	250	CYS	0	-0.028	-0.001	32.548	0.004	0.004	0.000	0.000	0.000	0.000
245	C	251	GLY	0	0.073	0.027	32.687	-0.002	-0.002	0.000	0.000	0.000	0.000
246	C	252	GLY	0	-0.039	-0.034	33.580	0.001	0.001	0.000	0.000	0.000	0.000
247	C	253	GLU	-1	-0.831	-0.899	35.520	-0.020	-0.020	0.000	0.000	0.000	0.000
248	C	254	HIS	0	-0.016	0.003	31.492	0.004	0.004	0.000	0.000	0.000	0.000
249	C	255	THR	0	-0.011	-0.006	35.685	-0.003	-0.003	0.000	0.000	0.000	0.000
250	C	256	VAL	0	0.001	0.002	31.005	0.002	0.002	0.000	0.000	0.000	0.000
251	C	257	VAL	0	0.007	-0.008	34.203	-0.003	-0.003	0.000	0.000	0.000	0.000
252	C	258	LEU	0	0.001	0.014	30.145	0.001	0.001	0.000	0.000	0.000	0.000
253	C	259	THR	0	0.056	0.002	33.986	-0.002	-0.002	0.000	0.000	0.000	0.000
254	C	260	GLU	-1	-0.904	-0.948	34.969	-0.073	-0.073	0.000	0.000	0.000	0.000
255	C	261	ASN	0	-0.093	-0.060	36.568	0.002	0.002	0.000	0.000	0.000	0.000
256	C	262	ALA	0	-0.012	0.004	35.364	0.001	0.001	0.000	0.000	0.000	0.000
257	C	263	VAL	0	0.013	0.009	31.014	-0.003	-0.003	0.000	0.000	0.000	0.000
258	C	264	TYR	0	-0.053	-0.059	34.472	0.006	0.006	0.000	0.000	0.000	0.000
259	C	265	THR	0	-0.045	-0.039	33.885	-0.002	-0.002	0.000	0.000	0.000	0.000
260	C	266	PHE	0	-0.016	-0.007	36.977	0.001	0.001	0.000	0.000	0.000	0.000
261	C	267	GLY	0	0.034	0.021	38.650	-0.002	-0.002	0.000	0.000	0.000	0.000
262	C	268	LEU	0	0.018	-0.003	38.902	0.002	0.002	0.000	0.000	0.000	0.000
263	C	269	GLY	0	0.000	-0.016	36.322	-0.003	-0.003	0.000	0.000	0.000	0.000
264	C	270	GLN	0	0.040	0.022	37.065	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	271	PHE	0	-0.070	-0.045	32.632	0.004	0.004	0.000	0.000	0.000	0.000
266	C	272	GLY	0	0.032	0.019	32.386	0.001	0.001	0.000	0.000	0.000	0.000
267	C	273	GLN	0	0.053	0.002	31.452	-0.002	-0.002	0.000	0.000	0.000	0.000
268	C	274	LEU	0	0.020	0.025	32.501	-0.005	-0.005	0.000	0.000	0.000	0.000
269	C	275	GLY	0	-0.032	0.000	32.523	-0.004	-0.004	0.000	0.000	0.000	0.000
270	C	276	LEU	0	0.022	0.006	33.204	-0.002	-0.002	0.000	0.000	0.000	0.000
271	C	277	GLY	0	0.030	0.011	35.515	0.001	0.001	0.000	0.000	0.000	0.000
272	C	278	THR	0	-0.048	-0.051	35.398	0.000	0.000	0.000	0.000	0.000	0.000
273	C	279	PHE	0	-0.018	-0.010	37.280	0.002	0.002	0.000	0.000	0.000	0.000
274	C	280	LEU	0	-0.031	0.013	39.584	0.001	0.001	0.000	0.000	0.000	0.000
275	C	281	PHE	0	-0.015	-0.019	39.068	-0.001	-0.001	0.000	0.000	0.000	0.000
276	C	282	GLU	-1	-0.943	-0.976	40.359	-0.018	-0.018	0.000	0.000	0.000	0.000
277	C	283	THR	0	0.021	0.017	40.891	0.000	0.000	0.000	0.000	0.000	0.000
278	C	284	SER	0	0.046	0.020	42.966	-0.001	-0.001	0.000	0.000	0.000	0.000
279	C	285	GLU	-1	-0.877	-0.910	45.336	-0.027	-0.027	0.000	0.000	0.000	0.000
280	C	286	PRO	0	0.003	-0.002	41.137	0.000	0.000	0.000	0.000	0.000	0.000
281	C	287	LYS	1	0.815	0.910	40.215	0.030	0.030	0.000	0.000	0.000	0.000
282	C	288	VAL	0	0.027	0.017	37.406	-0.002	-0.002	0.000	0.000	0.000	0.000
283	C	289	ILE	0	-0.022	-0.009	32.296	0.003	0.003	0.000	0.000	0.000	0.000
284	C	290	GLU	-1	-0.846	-0.920	35.273	-0.048	-0.048	0.000	0.000	0.000	0.000
285	C	291	ASN	0	-0.089	-0.051	31.477	-0.003	-0.003	0.000	0.000	0.000	0.000
286	C	292	ILE	0	0.029	0.006	29.231	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	293	ARG	1	0.906	0.944	32.082	0.046	0.046	0.000	0.000	0.000	0.000
288	C	294	ASP	-1	-0.953	-0.966	31.849	-0.070	-0.070	0.000	0.000	0.000	0.000
289	C	295	GLN	0	-0.058	-0.024	26.249	-0.014	-0.014	0.000	0.000	0.000	0.000
290	C	296	THR	0	0.032	0.005	29.044	0.005	0.005	0.000	0.000	0.000	0.000
291	C	297	ILE	0	-0.051	-0.031	26.898	-0.008	-0.008	0.000	0.000	0.000	0.000
292	C	298	SER	0	-0.052	-0.035	24.247	0.001	0.001	0.000	0.000	0.000	0.000
293	C	299	TYR	0	-0.051	-0.023	23.589	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	300	ILE	0	0.019	0.026	26.157	0.004	0.004	0.000	0.000	0.000	0.000
295	C	301	SER	0	-0.039	-0.020	24.903	-0.001	-0.001	0.000	0.000	0.000	0.000
296	C	302	CYS	0	0.018	0.013	26.861	0.007	0.007	0.000	0.000	0.000	0.000
297	C	303	GLY	0	0.031	0.027	27.906	-0.003	-0.003	0.000	0.000	0.000	0.000
298	C	304	GLU	-1	-0.959	-0.990	28.594	-0.014	-0.014	0.000	0.000	0.000	0.000
299	C	305	ASN	0	0.043	0.031	30.362	-0.002	-0.002	0.000	0.000	0.000	0.000
300	C	306	HIS	0	-0.005	-0.011	23.708	0.009	0.009	0.000	0.000	0.000	0.000
301	C	307	THR	0	0.023	0.031	27.757	-0.004	-0.004	0.000	0.000	0.000	0.000
302	C	308	ALA	0	-0.007	-0.012	22.743	0.003	0.003	0.000	0.000	0.000	0.000
303	C	309	LEU	0	-0.008	0.008	24.396	-0.004	-0.004	0.000	0.000	0.000	0.000
304	C	310	ILE	0	-0.028	-0.009	20.219	-0.001	-0.001	0.000	0.000	0.000	0.000
305	C	311	THR	0	0.062	0.023	22.664	0.000	0.000	0.000	0.000	0.000	0.000
306	C	312	ASP	-1	-0.804	-0.897	23.629	-0.146	-0.146	0.000	0.000	0.000	0.000
307	C	313	ILE	0	-0.059	-0.018	21.556	-0.015	-0.015	0.000	0.000	0.000	0.000
308	C	314	GLY	0	-0.029	-0.008	19.025	-0.024	-0.024	0.000	0.000	0.000	0.000
309	C	315	LEU	0	0.016	0.019	18.086	-0.010	-0.010	0.000	0.000	0.000	0.000
310	C	316	MET	0	0.001	-0.001	18.100	-0.004	-0.004	0.000	0.000	0.000	0.000
311	C	317	TYR	0	0.023	0.013	20.762	0.013	0.013	0.000	0.000	0.000	0.000
312	C	318	THR	0	-0.022	-0.030	21.884	-0.003	-0.003	0.000	0.000	0.000	0.000
313	C	319	PHE	0	-0.003	0.000	24.645	0.004	0.004	0.000	0.000	0.000	0.000
314	C	320	GLY	0	0.035	0.016	27.859	-0.004	-0.004	0.000	0.000	0.000	0.000
315	C	321	ASP	-1	-0.794	-0.910	29.202	0.011	0.011	0.000	0.000	0.000	0.000
316	C	322	GLY	0	0.052	0.025	26.013	-0.003	-0.003	0.000	0.000	0.000	0.000
317	C	323	ARG	1	0.937	0.966	25.506	-0.013	-0.013	0.000	0.000	0.000	0.000
318	C	324	HIS	0	-0.047	-0.045	23.786	-0.009	-0.009	0.000	0.000	0.000	0.000
319	C	325	GLY	0	0.093	0.054	21.194	0.009	0.009	0.000	0.000	0.000	0.000
320	C	326	LYS	1	0.741	0.854	20.436	0.004	0.004	0.000	0.000	0.000	0.000
321	C	327	LEU	0	0.040	0.040	21.982	-0.011	-0.011	0.000	0.000	0.000	0.000
322	C	328	GLY	0	-0.006	0.008	18.261	-0.012	-0.012	0.000	0.000	0.000	0.000
323	C	329	LEU	0	-0.030	0.004	18.077	-0.006	-0.006	0.000	0.000	0.000	0.000
324	C	330	GLY	0	0.011	-0.016	18.442	0.003	0.003	0.000	0.000	0.000	0.000
325	C	331	LEU	0	-0.046	-0.024	15.889	-0.002	-0.002	0.000	0.000	0.000	0.000
326	C	332	GLU	-1	-0.930	-0.965	18.812	0.096	0.096	0.000	0.000	0.000	0.000
327	C	333	ASN	0	-0.015	0.024	22.062	-0.005	-0.005	0.000	0.000	0.000	0.000
328	C	334	PHE	0	-0.008	-0.014	22.178	-0.001	-0.001	0.000	0.000	0.000	0.000
329	C	335	THR	0	-0.073	-0.046	26.019	-0.006	-0.006	0.000	0.000	0.000	0.000
330	C	336	ASN	0	0.041	0.019	27.771	-0.001	-0.001	0.000	0.000	0.000	0.000
331	C	337	HIS	0	-0.021	-0.008	26.361	0.006	0.006	0.000	0.000	0.000	0.000
332	C	338	PHE	0	0.052	0.017	29.795	-0.003	-0.003	0.000	0.000	0.000	0.000
333	C	339	ILE	0	-0.022	0.014	30.325	-0.002	-0.002	0.000	0.000	0.000	0.000
334	C	340	PRO	0	0.010	0.013	28.047	0.002	0.002	0.000	0.000	0.000	0.000
335	C	341	THR	0	-0.029	-0.005	24.048	0.003	0.003	0.000	0.000	0.000	0.000
336	C	342	LEU	0	0.003	0.008	20.592	-0.003	-0.003	0.000	0.000	0.000	0.000
337	C	343	CYS	0	0.012	0.009	17.809	0.010	0.010	0.000	0.000	0.000	0.000
338	C	344	SER	0	0.017	0.001	17.635	-0.014	-0.014	0.000	0.000	0.000	0.000
339	C	345	ASN	0	-0.020	-0.018	13.884	-0.025	-0.025	0.000	0.000	0.000	0.000
340	C	346	PHE	0	-0.023	-0.023	11.483	0.000	0.000	0.000	0.000	0.000	0.000
341	C	347	LEU	0	0.045	0.031	14.230	-0.035	-0.035	0.000	0.000	0.000	0.000
342	C	348	ARG	1	0.882	0.951	8.174	0.266	0.266	0.000	0.000	0.000	0.000
343	C	349	PHE	0	-0.026	-0.026	7.433	-0.076	-0.076	0.000	0.000	0.000	0.000
344	C	350	ILE	0	0.011	0.025	12.796	0.026	0.026	0.000	0.000	0.000	0.000
345	C	351	VAL	0	-0.007	-0.028	14.286	-0.048	-0.048	0.000	0.000	0.000	0.000
346	C	352	LYS	1	0.887	0.954	13.547	0.514	0.514	0.000	0.000	0.000	0.000
347	C	353	LEU	0	0.004	0.008	17.148	0.016	0.016	0.000	0.000	0.000	0.000
348	C	354	VAL	0	0.028	0.003	17.806	-0.003	-0.003	0.000	0.000	0.000	0.000
349	C	355	ALA	0	-0.012	0.006	20.233	0.002	0.002	0.000	0.000	0.000	0.000
350	C	356	CYS	0	0.006	0.006	21.862	0.007	0.007	0.000	0.000	0.000	0.000
351	C	357	GLY	0	0.064	0.034	24.471	-0.002	-0.002	0.000	0.000	0.000	0.000
352	C	358	GLY	0	0.023	0.017	26.239	0.002	0.002	0.000	0.000	0.000	0.000
353	C	359	CYS	0	-0.113	-0.053	26.617	0.008	0.008	0.000	0.000	0.000	0.000
354	C	360	HIS	0	-0.026	-0.017	21.632	0.019	0.019	0.000	0.000	0.000	0.000
355	C	361	MET	0	0.008	0.024	18.838	-0.012	-0.012	0.000	0.000	0.000	0.000
356	C	362	VAL	0	-0.033	-0.021	16.727	0.013	0.013	0.000	0.000	0.000	0.000
357	C	363	VAL	0	0.047	0.025	14.833	-0.013	-0.013	0.000	0.000	0.000	0.000
358	C	364	PHE	0	-0.019	0.000	11.696	-0.005	-0.005	0.000	0.000	0.000	0.000
359	C	365	ALA	0	0.050	0.022	11.749	0.017	0.017	0.000	0.000	0.000	0.000
360	C	366	ALA	0	0.007	-0.008	9.588	-0.078	-0.078	0.000	0.000	0.000	0.000
361	C	367	PRO	0	-0.049	-0.004	6.177	0.109	0.109	0.000	0.000	0.000	0.000
362	C	368	HIS	0	0.007	0.001	9.345	-0.117	-0.117	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:LEU)