FMO DATABASE

FMODB ID: L7ZJ9

Calculation Name: 4JSN-D-Xray372

Preferred Name: mTORC1

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 4JSN

Chain ID: D

ChEMBL ID: CHEMBL4296661

UniProt ID: Q9BVC4

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:

Apendix: None

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	317
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4806427.532345
FMO2-HF: Nuclear repulsion	4680665.121477
FMO2-HF: Total energy	-125762.410869
FMO2-MP2: Total energy	-126120.549608

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(D:8:VAL)

Summations of interaction energy for fragment #1(D:8: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.
-22.334	-17.149	20.821	-10.005	-16	-0.02

Interaction energy analysis for fragmet #1(D:8:VAL)

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 : -0.022

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	D	10	SER	0	-0.040	-0.025	2.314	-5.353	-2.455	1.964	-2.113	-2.748	-0.011
4	D	11	ASP	-1	-0.872	-0.920	3.650	-1.615	-1.052	0.004	-0.088	-0.480	0.000
5	D	12	PRO	0	0.015	0.003	5.325	0.338	0.328	-0.001	-0.004	0.015	0.000
6	D	13	VAL	0	-0.040	-0.009	7.738	0.224	0.224	0.000	0.000	0.000	0.000
7	D	14	ILE	0	-0.024	0.012	4.067	-0.414	-0.241	-0.001	-0.028	-0.145	0.000
8	D	15	LEU	0	-0.002	0.007	5.650	0.369	0.369	0.000	0.000	0.000	0.000
9	D	16	ALA	0	-0.014	-0.012	5.836	0.015	0.015	0.000	0.000	0.000	0.000
10	D	17	THR	0	-0.028	-0.011	7.561	-0.015	-0.015	0.000	0.000	0.000	0.000
11	D	18	ALA	0	0.067	0.032	9.965	0.054	0.054	0.000	0.000	0.000	0.000
12	D	19	GLY	0	0.062	0.028	12.676	-0.026	-0.026	0.000	0.000	0.000	0.000
13	D	20	TYR	0	0.010	-0.004	16.424	0.015	0.015	0.000	0.000	0.000	0.000
14	D	21	ASP	-1	-0.830	-0.869	14.663	0.070	0.070	0.000	0.000	0.000	0.000
15	D	22	HIS	0	0.029	0.020	16.254	0.016	0.016	0.000	0.000	0.000	0.000
16	D	23	THR	0	-0.038	-0.015	11.143	0.024	0.024	0.000	0.000	0.000	0.000
17	D	24	VAL	0	0.031	0.017	7.265	-0.039	-0.039	0.000	0.000	0.000	0.000
18	D	25	ARG	1	0.775	0.863	6.839	0.021	0.021	0.000	0.000	0.000	0.000
19	D	26	PHE	0	0.040	0.013	2.926	-1.444	-0.079	0.549	-0.494	-1.418	-0.004
20	D	27	TRP	0	0.030	0.006	4.904	0.023	0.117	-0.001	-0.003	-0.089	0.000
21	D	28	GLN	0	0.043	0.033	6.027	-0.364	-0.364	0.000	0.000	0.000	0.000
22	D	29	ALA	0	0.048	0.015	7.049	0.191	0.191	0.000	0.000	0.000	0.000
23	D	30	HIS	0	0.055	0.035	8.415	0.279	0.279	0.000	0.000	0.000	0.000
24	D	31	SER	0	-0.031	-0.019	11.197	0.078	0.078	0.000	0.000	0.000	0.000
25	D	32	GLY	0	0.029	0.006	11.000	0.067	0.067	0.000	0.000	0.000	0.000
26	D	33	ILE	0	-0.045	-0.007	8.501	0.055	0.055	0.000	0.000	0.000	0.000
27	D	34	CYS	0	-0.051	-0.020	7.410	-0.070	-0.070	0.000	0.000	0.000	0.000
28	D	35	THR	0	0.007	-0.003	2.452	-0.841	-0.159	1.269	-0.434	-1.518	0.002
29	D	36	ARG	1	0.865	0.935	2.309	-3.107	-1.716	1.806	-0.585	-2.612	0.004
30	D	37	THR	0	0.009	0.002	4.302	-0.259	-0.196	-0.001	-0.007	-0.055	0.000
31	D	38	VAL	0	-0.036	-0.013	6.068	0.110	0.110	0.000	0.000	0.000	0.000
32	D	39	GLN	0	0.002	0.006	8.781	-0.094	-0.094	0.000	0.000	0.000	0.000
33	D	40	HIS	0	-0.003	0.015	12.529	0.050	0.050	0.000	0.000	0.000	0.000
34	D	41	GLN	0	0.022	0.005	14.198	-0.013	-0.013	0.000	0.000	0.000	0.000
35	D	42	ASP	-1	-0.874	-0.923	17.707	0.148	0.148	0.000	0.000	0.000	0.000
36	D	43	SER	0	-0.043	-0.030	19.055	-0.011	-0.011	0.000	0.000	0.000	0.000
37	D	44	GLN	0	-0.038	-0.004	18.361	0.013	0.013	0.000	0.000	0.000	0.000
38	D	45	VAL	0	-0.016	0.006	13.627	0.008	0.008	0.000	0.000	0.000	0.000
39	D	46	ASN	0	-0.082	-0.059	16.892	-0.019	-0.019	0.000	0.000	0.000	0.000
40	D	47	ALA	0	0.041	0.000	16.868	-0.015	-0.015	0.000	0.000	0.000	0.000
41	D	48	LEU	0	-0.041	-0.027	10.219	0.030	0.030	0.000	0.000	0.000	0.000
42	D	49	GLU	-1	-0.816	-0.892	12.402	-0.126	-0.126	0.000	0.000	0.000	0.000
43	D	50	VAL	0	-0.053	-0.027	7.634	0.049	0.049	0.000	0.000	0.000	0.000
44	D	51	THR	0	-0.034	-0.030	10.356	-0.011	-0.011	0.000	0.000	0.000	0.000
45	D	52	PRO	0	0.025	0.010	11.823	-0.043	-0.043	0.000	0.000	0.000	0.000
46	D	53	ASP	-1	-0.836	-0.874	12.651	0.153	0.153	0.000	0.000	0.000	0.000
47	D	54	ARG	1	0.774	0.862	7.576	0.982	0.982	0.000	0.000	0.000	0.000
48	D	55	SER	0	-0.079	-0.051	7.713	0.068	0.068	0.000	0.000	0.000	0.000
49	D	56	MET	0	0.007	-0.016	7.959	0.305	0.305	0.000	0.000	0.000	0.000
50	D	57	ILE	0	0.002	0.003	6.735	-0.169	-0.169	0.000	0.000	0.000	0.000
51	D	58	ALA	0	0.008	0.007	9.111	0.081	0.081	0.000	0.000	0.000	0.000
52	D	59	ALA	0	0.017	-0.006	12.028	-0.039	-0.039	0.000	0.000	0.000	0.000
53	D	60	ALA	0	0.003	0.013	13.925	0.017	0.017	0.000	0.000	0.000	0.000
54	D	61	GLY	0	0.068	0.024	17.661	-0.008	-0.008	0.000	0.000	0.000	0.000
55	D	62	TYR	0	0.004	-0.009	19.664	-0.009	-0.009	0.000	0.000	0.000	0.000
56	D	63	GLN	0	-0.034	-0.013	22.841	0.003	0.003	0.000	0.000	0.000	0.000
57	D	64	HIS	0	-0.001	-0.001	17.831	0.014	0.014	0.000	0.000	0.000	0.000
58	D	65	ILE	0	0.001	0.000	16.302	-0.012	-0.012	0.000	0.000	0.000	0.000
59	D	66	ARG	1	0.826	0.918	14.221	-0.171	-0.171	0.000	0.000	0.000	0.000
60	D	67	MET	0	0.001	-0.002	12.328	-0.028	-0.028	0.000	0.000	0.000	0.000
61	D	68	TYR	0	0.004	-0.023	8.084	0.058	0.058	0.000	0.000	0.000	0.000
62	D	69	ASP	-1	-0.707	-0.809	7.320	1.539	1.539	0.000	0.000	0.000	0.000
63	D	70	LEU	0	-0.009	0.006	3.089	-0.602	0.061	0.050	-0.126	-0.587	0.000
64	D	71	ASN	0	-0.071	-0.019	3.486	3.099	3.850	0.047	-0.458	-0.340	-0.002
65	D	72	SER	0	-0.083	-0.080	5.229	1.127	1.247	-0.001	-0.004	-0.114	0.000
66	D	73	ASN	0	-0.036	-0.034	2.021	-15.438	-19.172	15.138	-5.651	-5.754	-0.009
67	D	74	ASN	0	0.016	-0.021	4.720	-0.807	-0.641	-0.001	-0.010	-0.155	0.000
68	D	75	PRO	0	-0.038	0.012	6.494	-0.251	-0.251	0.000	0.000	0.000	0.000
69	D	76	ASN	0	0.034	0.007	8.528	0.089	0.089	0.000	0.000	0.000	0.000
70	D	77	PRO	0	-0.020	-0.004	10.755	0.085	0.085	0.000	0.000	0.000	0.000
71	D	78	ILE	0	-0.030	-0.021	10.196	0.001	0.001	0.000	0.000	0.000	0.000
72	D	79	ILE	0	-0.019	-0.013	13.537	-0.046	-0.046	0.000	0.000	0.000	0.000
73	D	80	SER	0	-0.014	-0.006	15.771	0.022	0.022	0.000	0.000	0.000	0.000
74	D	81	TYR	0	-0.007	0.014	18.466	-0.002	-0.002	0.000	0.000	0.000	0.000
75	D	82	ASP	-1	-0.839	-0.939	21.269	0.151	0.151	0.000	0.000	0.000	0.000
76	D	83	GLY	0	-0.029	-0.021	23.890	-0.006	-0.006	0.000	0.000	0.000	0.000
77	D	84	VAL	0	-0.001	0.012	25.641	-0.007	-0.007	0.000	0.000	0.000	0.000
78	D	85	ASN	0	-0.054	-0.033	27.570	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	86	LYS	1	0.879	0.919	28.227	-0.043	-0.043	0.000	0.000	0.000	0.000
80	D	87	ASN	0	-0.015	-0.012	23.820	0.012	0.012	0.000	0.000	0.000	0.000
81	D	88	ILE	0	-0.022	0.012	21.212	-0.005	-0.005	0.000	0.000	0.000	0.000
82	D	89	ALA	0	-0.008	-0.007	21.726	0.002	0.002	0.000	0.000	0.000	0.000
83	D	90	SER	0	0.009	-0.005	20.123	-0.013	-0.013	0.000	0.000	0.000	0.000
84	D	91	VAL	0	-0.027	-0.018	15.501	0.014	0.014	0.000	0.000	0.000	0.000
85	D	92	GLY	0	0.056	0.037	17.694	-0.019	-0.019	0.000	0.000	0.000	0.000
86	D	93	PHE	0	-0.040	-0.031	13.428	0.028	0.028	0.000	0.000	0.000	0.000
87	D	94	HIS	0	-0.011	-0.002	18.593	-0.016	-0.016	0.000	0.000	0.000	0.000
88	D	95	GLU	-1	-0.868	-0.940	19.177	-0.010	-0.010	0.000	0.000	0.000	0.000
89	D	96	ASP	-1	-0.873	-0.920	19.010	0.039	0.039	0.000	0.000	0.000	0.000
90	D	97	GLY	0	0.018	-0.006	17.501	0.024	0.024	0.000	0.000	0.000	0.000
91	D	98	ARG	1	0.754	0.859	18.222	-0.067	-0.067	0.000	0.000	0.000	0.000
92	D	99	TRP	0	0.028	0.003	20.986	0.017	0.017	0.000	0.000	0.000	0.000
93	D	100	MET	0	0.005	0.019	17.614	-0.003	-0.003	0.000	0.000	0.000	0.000
94	D	101	TYR	0	0.040	0.011	19.973	0.005	0.005	0.000	0.000	0.000	0.000
95	D	102	THR	0	0.029	0.004	20.252	0.004	0.004	0.000	0.000	0.000	0.000
96	D	103	GLY	0	0.021	0.006	22.630	-0.003	-0.003	0.000	0.000	0.000	0.000
97	D	104	GLY	0	0.044	0.022	24.265	0.002	0.002	0.000	0.000	0.000	0.000
98	D	105	GLU	-1	-0.746	-0.885	26.639	0.032	0.032	0.000	0.000	0.000	0.000
99	D	106	ASP	-1	-0.890	-0.896	29.402	0.048	0.048	0.000	0.000	0.000	0.000
100	D	107	CYS	0	-0.019	0.009	31.212	0.000	0.000	0.000	0.000	0.000	0.000
101	D	108	THR	0	-0.037	-0.023	29.133	0.000	0.000	0.000	0.000	0.000	0.000
102	D	109	ALA	0	0.047	0.018	27.283	-0.001	-0.001	0.000	0.000	0.000	0.000
103	D	110	ARG	1	0.807	0.871	25.770	-0.058	-0.058	0.000	0.000	0.000	0.000
104	D	111	ILE	0	0.043	0.039	24.687	0.000	0.000	0.000	0.000	0.000	0.000
105	D	112	TRP	0	-0.005	-0.027	21.556	0.008	0.008	0.000	0.000	0.000	0.000
106	D	113	ASP	-1	-0.791	-0.878	22.238	0.114	0.114	0.000	0.000	0.000	0.000
107	D	114	LEU	0	0.034	0.015	16.380	0.009	0.009	0.000	0.000	0.000	0.000
108	D	115	ARG	1	0.814	0.916	17.741	-0.120	-0.120	0.000	0.000	0.000	0.000
109	D	116	SER	0	-0.053	-0.012	21.853	-0.012	-0.012	0.000	0.000	0.000	0.000
110	D	117	ARG	1	0.973	0.964	22.688	-0.186	-0.186	0.000	0.000	0.000	0.000
111	D	118	ASN	0	-0.036	-0.001	24.451	-0.004	-0.004	0.000	0.000	0.000	0.000
112	D	119	LEU	0	0.036	0.012	24.074	0.003	0.003	0.000	0.000	0.000	0.000
113	D	120	GLN	0	-0.034	-0.021	25.879	-0.009	-0.009	0.000	0.000	0.000	0.000
114	D	121	CYS	0	-0.024	0.011	26.181	0.004	0.004	0.000	0.000	0.000	0.000
115	D	122	GLN	0	-0.023	-0.011	27.079	-0.005	-0.005	0.000	0.000	0.000	0.000
116	D	123	ARG	1	0.797	0.876	28.694	-0.041	-0.041	0.000	0.000	0.000	0.000
117	D	124	ILE	0	-0.019	-0.023	29.098	0.004	0.004	0.000	0.000	0.000	0.000
118	D	125	PHE	0	0.031	0.041	31.000	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	126	GLN	0	-0.023	-0.021	31.850	0.004	0.004	0.000	0.000	0.000	0.000
120	D	127	VAL	0	-0.006	0.010	33.326	-0.003	-0.003	0.000	0.000	0.000	0.000
121	D	128	ASN	0	-0.029	-0.031	35.952	0.002	0.002	0.000	0.000	0.000	0.000
122	D	129	ALA	0	0.004	0.014	35.456	0.001	0.001	0.000	0.000	0.000	0.000
123	D	130	PRO	0	0.007	-0.011	30.884	0.001	0.001	0.000	0.000	0.000	0.000
124	D	131	ILE	0	-0.012	-0.004	26.941	-0.004	-0.004	0.000	0.000	0.000	0.000
125	D	132	ASN	0	-0.083	-0.052	26.689	0.007	0.007	0.000	0.000	0.000	0.000
126	D	133	CYS	0	-0.070	-0.004	24.271	-0.002	-0.002	0.000	0.000	0.000	0.000
127	D	134	VAL	0	0.040	0.004	23.407	0.004	0.004	0.000	0.000	0.000	0.000
128	D	135	CYS	0	-0.069	-0.008	22.592	-0.005	-0.005	0.000	0.000	0.000	0.000
129	D	136	LEU	0	0.002	0.004	22.737	0.007	0.007	0.000	0.000	0.000	0.000
130	D	137	HIS	0	0.061	0.036	24.465	-0.011	-0.011	0.000	0.000	0.000	0.000
131	D	138	PRO	0	0.039	0.015	24.748	0.006	0.006	0.000	0.000	0.000	0.000
132	D	139	ASN	0	-0.026	-0.021	25.815	0.003	0.003	0.000	0.000	0.000	0.000
133	D	140	GLN	0	-0.011	-0.014	22.929	0.014	0.014	0.000	0.000	0.000	0.000
134	D	141	ALA	0	-0.004	0.008	26.712	0.008	0.008	0.000	0.000	0.000	0.000
135	D	142	GLU	-1	-0.795	-0.866	29.084	-0.006	-0.006	0.000	0.000	0.000	0.000
136	D	143	LEU	0	-0.022	-0.014	24.559	-0.003	-0.003	0.000	0.000	0.000	0.000
137	D	144	ILE	0	0.016	0.013	27.563	0.001	0.001	0.000	0.000	0.000	0.000
138	D	145	VAL	0	-0.023	-0.019	27.228	0.001	0.001	0.000	0.000	0.000	0.000
139	D	146	GLY	0	0.018	0.001	28.633	-0.002	-0.002	0.000	0.000	0.000	0.000
140	D	147	ASP	-1	-0.759	-0.853	29.574	0.010	0.010	0.000	0.000	0.000	0.000
141	D	148	GLN	0	0.027	0.005	30.866	-0.006	-0.006	0.000	0.000	0.000	0.000
142	D	149	SER	0	-0.062	-0.051	33.869	-0.001	-0.001	0.000	0.000	0.000	0.000
143	D	150	GLY	0	0.015	0.013	35.531	-0.001	-0.001	0.000	0.000	0.000	0.000
144	D	151	ALA	0	-0.070	-0.037	36.297	-0.002	-0.002	0.000	0.000	0.000	0.000
145	D	152	ILE	0	0.009	0.002	31.761	0.001	0.001	0.000	0.000	0.000	0.000
146	D	153	HIS	1	0.782	0.872	32.603	-0.006	-0.006	0.000	0.000	0.000	0.000
147	D	154	ILE	0	0.029	0.016	32.045	-0.002	-0.002	0.000	0.000	0.000	0.000
148	D	155	TRP	0	-0.033	-0.030	28.531	0.002	0.002	0.000	0.000	0.000	0.000
149	D	156	ASP	-1	-0.732	-0.838	31.600	0.010	0.010	0.000	0.000	0.000	0.000
150	D	157	LEU	0	-0.028	-0.022	27.182	0.005	0.005	0.000	0.000	0.000	0.000
151	D	158	LYS	1	0.774	0.878	31.608	-0.001	-0.001	0.000	0.000	0.000	0.000
152	D	159	THR	0	-0.043	-0.061	34.386	0.002	0.002	0.000	0.000	0.000	0.000
153	D	160	ASP	-1	-0.849	-0.890	34.230	0.033	0.033	0.000	0.000	0.000	0.000
154	D	161	HIS	0	-0.001	0.012	36.295	0.001	0.001	0.000	0.000	0.000	0.000
155	D	162	ASN	0	-0.004	-0.017	36.080	0.000	0.000	0.000	0.000	0.000	0.000
156	D	163	GLU	-1	-0.924	-0.939	36.937	-0.002	-0.002	0.000	0.000	0.000	0.000
157	D	164	GLN	0	-0.035	-0.036	36.692	0.002	0.002	0.000	0.000	0.000	0.000
158	D	165	LEU	0	0.001	0.005	36.097	0.000	0.000	0.000	0.000	0.000	0.000
159	D	166	ILE	0	0.016	0.005	37.164	0.000	0.000	0.000	0.000	0.000	0.000
160	D	167	PRO	0	-0.033	0.000	36.015	0.000	0.000	0.000	0.000	0.000	0.000
161	D	168	GLU	-1	-0.739	-0.829	38.112	-0.020	-0.020	0.000	0.000	0.000	0.000
162	D	169	PRO	0	0.018	-0.005	38.845	0.001	0.001	0.000	0.000	0.000	0.000
163	D	170	GLU	-1	-0.927	-0.953	40.376	0.001	0.001	0.000	0.000	0.000	0.000
164	D	171	VAL	0	-0.087	-0.031	36.934	0.000	0.000	0.000	0.000	0.000	0.000
165	D	172	SER	0	0.018	-0.007	32.214	-0.002	-0.002	0.000	0.000	0.000	0.000
166	D	173	ILE	0	0.012	0.019	29.397	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	174	THR	0	-0.035	-0.029	27.373	0.003	0.003	0.000	0.000	0.000	0.000
168	D	175	SER	0	0.001	-0.019	24.324	-0.002	-0.002	0.000	0.000	0.000	0.000
169	D	176	ALA	0	0.045	-0.002	25.757	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	177	HIS	0	0.026	0.033	21.731	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	178	ILE	0	0.032	0.001	24.887	0.004	0.004	0.000	0.000	0.000	0.000
172	D	179	ASP	-1	-0.785	-0.843	24.761	-0.066	-0.066	0.000	0.000	0.000	0.000
173	D	180	PRO	0	0.043	-0.003	22.423	0.007	0.007	0.000	0.000	0.000	0.000
174	D	181	ASP	-1	-0.887	-0.904	24.815	-0.072	-0.072	0.000	0.000	0.000	0.000
175	D	182	ALA	0	-0.055	-0.023	27.932	0.007	0.007	0.000	0.000	0.000	0.000
176	D	183	SER	0	-0.097	-0.065	29.562	0.005	0.005	0.000	0.000	0.000	0.000
177	D	184	TYR	0	-0.022	-0.040	30.669	0.007	0.007	0.000	0.000	0.000	0.000
178	D	185	MET	0	0.016	0.017	29.416	-0.001	-0.001	0.000	0.000	0.000	0.000
179	D	186	ALA	0	-0.030	-0.020	28.307	0.001	0.001	0.000	0.000	0.000	0.000
180	D	187	ALA	0	0.023	0.003	28.971	0.002	0.002	0.000	0.000	0.000	0.000
181	D	188	VAL	0	-0.012	-0.002	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
182	D	189	ASN	0	0.012	-0.007	30.523	0.001	0.001	0.000	0.000	0.000	0.000
183	D	190	SER	0	0.045	0.008	32.226	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	191	THR	0	-0.083	-0.045	33.366	0.000	0.000	0.000	0.000	0.000	0.000
185	D	192	GLY	0	0.001	0.022	32.726	-0.001	-0.001	0.000	0.000	0.000	0.000
186	D	193	ASN	0	-0.083	-0.066	33.701	-0.005	-0.005	0.000	0.000	0.000	0.000
187	D	194	CYS	0	-0.013	-0.008	30.292	0.001	0.001	0.000	0.000	0.000	0.000
188	D	195	TYR	0	-0.026	-0.030	33.126	0.000	0.000	0.000	0.000	0.000	0.000
189	D	196	VAL	0	0.011	-0.002	32.241	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	197	TRP	0	0.021	-0.002	33.577	0.004	0.004	0.000	0.000	0.000	0.000
191	D	198	ASN	0	0.011	-0.008	34.128	-0.006	-0.006	0.000	0.000	0.000	0.000
192	D	199	LEU	0	0.033	0.026	31.936	0.003	0.003	0.000	0.000	0.000	0.000
193	D	200	THR	0	-0.038	-0.021	35.548	-0.001	-0.001	0.000	0.000	0.000	0.000
194	D	201	GLY	0	0.021	0.007	36.199	0.002	0.002	0.000	0.000	0.000	0.000
195	D	202	GLY	0	-0.030	-0.008	37.257	0.000	0.000	0.000	0.000	0.000	0.000
196	D	203	ILE	0	0.021	-0.014	32.642	0.002	0.002	0.000	0.000	0.000	0.000
197	D	204	GLY	0	-0.019	0.000	35.607	0.002	0.002	0.000	0.000	0.000	0.000
198	D	205	ASP	-1	-0.971	-0.990	37.803	-0.004	-0.004	0.000	0.000	0.000	0.000
199	D	206	GLU	-1	-0.830	-0.896	36.063	0.005	0.005	0.000	0.000	0.000	0.000
200	D	207	VAL	0	-0.041	-0.012	38.351	0.000	0.000	0.000	0.000	0.000	0.000
201	D	208	THR	0	-0.050	-0.051	33.783	-0.001	-0.001	0.000	0.000	0.000	0.000
202	D	209	GLN	0	0.002	0.015	36.381	-0.001	-0.001	0.000	0.000	0.000	0.000
203	D	210	LEU	0	0.035	0.025	33.484	-0.003	-0.003	0.000	0.000	0.000	0.000
204	D	211	ILE	0	-0.009	-0.003	37.587	0.002	0.002	0.000	0.000	0.000	0.000
205	D	212	PRO	0	-0.031	-0.003	38.598	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	213	LYS	1	0.860	0.946	36.345	0.044	0.044	0.000	0.000	0.000	0.000
207	D	214	THR	0	-0.013	-0.016	36.522	0.001	0.001	0.000	0.000	0.000	0.000
208	D	215	LYS	1	0.836	0.931	37.343	0.023	0.023	0.000	0.000	0.000	0.000
209	D	216	ILE	0	0.023	0.013	33.177	0.001	0.001	0.000	0.000	0.000	0.000
210	D	217	PRO	0	-0.010	-0.007	35.837	0.001	0.001	0.000	0.000	0.000	0.000
211	D	218	ALA	0	-0.016	0.005	31.834	-0.001	-0.001	0.000	0.000	0.000	0.000
212	D	219	HIS	0	0.001	-0.027	28.768	-0.005	-0.005	0.000	0.000	0.000	0.000
213	D	220	THR	0	0.004	0.005	33.786	0.002	0.002	0.000	0.000	0.000	0.000
214	D	221	ARG	1	0.836	0.896	31.746	0.029	0.029	0.000	0.000	0.000	0.000
215	D	222	TYR	0	0.088	0.040	30.214	-0.002	-0.002	0.000	0.000	0.000	0.000
216	D	223	ALA	0	0.011	0.031	28.877	-0.004	-0.004	0.000	0.000	0.000	0.000
217	D	224	LEU	0	-0.095	-0.027	24.302	0.006	0.006	0.000	0.000	0.000	0.000
218	D	225	GLN	0	0.101	0.047	18.402	-0.008	-0.008	0.000	0.000	0.000	0.000
219	D	226	CYS	0	-0.059	-0.023	24.005	-0.001	-0.001	0.000	0.000	0.000	0.000
220	D	227	ARG	1	0.874	0.929	15.431	0.127	0.127	0.000	0.000	0.000	0.000
221	D	228	PHE	0	0.010	-0.003	22.880	-0.004	-0.004	0.000	0.000	0.000	0.000
222	D	229	SER	0	-0.045	-0.009	21.893	-0.008	-0.008	0.000	0.000	0.000	0.000
223	D	230	PRO	0	0.000	-0.012	19.289	0.015	0.015	0.000	0.000	0.000	0.000
224	D	231	ASP	-1	-0.785	-0.846	22.013	-0.121	-0.121	0.000	0.000	0.000	0.000
225	D	232	SER	0	0.008	-0.008	25.308	0.008	0.008	0.000	0.000	0.000	0.000
226	D	233	THR	0	-0.085	-0.070	27.361	0.011	0.011	0.000	0.000	0.000	0.000
227	D	234	LEU	0	-0.034	-0.015	25.475	0.007	0.007	0.000	0.000	0.000	0.000
228	D	235	LEU	0	0.003	0.007	26.146	-0.002	-0.002	0.000	0.000	0.000	0.000
229	D	236	ALA	0	0.015	0.026	23.042	0.003	0.003	0.000	0.000	0.000	0.000
230	D	237	THR	0	-0.052	-0.034	25.146	0.009	0.009	0.000	0.000	0.000	0.000
231	D	238	CYS	0	0.020	0.035	22.958	-0.008	-0.008	0.000	0.000	0.000	0.000
232	D	239	SER	0	0.035	0.014	25.410	0.008	0.008	0.000	0.000	0.000	0.000
233	D	240	ALA	0	0.086	0.043	27.103	-0.003	-0.003	0.000	0.000	0.000	0.000
234	D	241	ASP	-1	-0.881	-0.937	29.014	-0.047	-0.047	0.000	0.000	0.000	0.000
235	D	242	GLN	0	0.001	-0.011	27.301	-0.001	-0.001	0.000	0.000	0.000	0.000
236	D	243	THR	0	-0.025	-0.027	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
237	D	244	CYS	0	-0.003	-0.007	23.576	0.001	0.001	0.000	0.000	0.000	0.000
238	D	245	LYS	1	0.776	0.890	25.702	0.050	0.050	0.000	0.000	0.000	0.000
239	D	246	ILE	0	0.064	0.030	24.194	0.000	0.000	0.000	0.000	0.000	0.000
240	D	247	TRP	0	0.004	0.002	27.852	0.004	0.004	0.000	0.000	0.000	0.000
241	D	248	ARG	1	0.969	0.990	29.526	0.069	0.069	0.000	0.000	0.000	0.000
242	D	249	THR	0	0.017	-0.008	29.708	0.007	0.007	0.000	0.000	0.000	0.000
243	D	250	SER	0	-0.027	-0.023	32.560	0.003	0.003	0.000	0.000	0.000	0.000
244	D	251	ASN	0	-0.083	-0.043	35.440	0.000	0.000	0.000	0.000	0.000	0.000
245	D	252	PHE	0	0.020	0.012	32.663	0.004	0.004	0.000	0.000	0.000	0.000
246	D	253	SER	0	0.025	0.019	35.528	0.001	0.001	0.000	0.000	0.000	0.000
247	D	254	LEU	0	-0.025	-0.016	30.901	-0.002	-0.002	0.000	0.000	0.000	0.000
248	D	255	MET	0	-0.079	-0.024	28.035	0.005	0.005	0.000	0.000	0.000	0.000
249	D	256	THR	0	0.038	0.007	26.939	0.002	0.002	0.000	0.000	0.000	0.000
250	D	257	GLU	-1	-0.852	-0.922	28.722	-0.057	-0.057	0.000	0.000	0.000	0.000
251	D	258	LEU	0	0.047	0.044	22.572	-0.003	-0.003	0.000	0.000	0.000	0.000
252	D	259	SER	0	-0.045	-0.020	26.212	0.008	0.008	0.000	0.000	0.000	0.000
253	D	260	ILE	0	0.054	0.026	23.204	-0.004	-0.004	0.000	0.000	0.000	0.000
254	D	261	LYS	1	0.809	0.901	26.581	0.062	0.062	0.000	0.000	0.000	0.000
255	D	262	SER	0	-0.049	-0.025	30.365	-0.003	-0.003	0.000	0.000	0.000	0.000
256	D	263	GLY	0	0.057	0.033	32.098	-0.002	-0.002	0.000	0.000	0.000	0.000
257	D	264	ASN	0	-0.025	-0.017	34.548	0.003	0.003	0.000	0.000	0.000	0.000
258	D	265	PRO	0	0.026	0.009	36.289	0.000	0.000	0.000	0.000	0.000	0.000
259	D	266	GLY	0	-0.012	-0.001	38.462	0.002	0.002	0.000	0.000	0.000	0.000
260	D	267	GLU	-1	-0.841	-0.910	31.461	-0.030	-0.030	0.000	0.000	0.000	0.000
261	D	268	SER	0	0.016	-0.006	32.247	-0.001	-0.001	0.000	0.000	0.000	0.000
262	D	269	SER	0	-0.097	-0.037	30.355	0.002	0.002	0.000	0.000	0.000	0.000
263	D	270	ARG	1	0.870	0.926	27.604	0.046	0.046	0.000	0.000	0.000	0.000
264	D	271	GLY	0	0.050	0.034	25.106	-0.001	-0.001	0.000	0.000	0.000	0.000
265	D	272	TRP	0	-0.031	-0.020	24.669	0.000	0.000	0.000	0.000	0.000	0.000
266	D	273	MET	0	0.004	0.021	22.267	-0.005	-0.005	0.000	0.000	0.000	0.000
267	D	274	TRP	0	0.023	-0.010	20.161	0.003	0.003	0.000	0.000	0.000	0.000
268	D	275	GLY	0	0.017	0.016	18.973	0.007	0.007	0.000	0.000	0.000	0.000
269	D	276	CYS	0	-0.074	-0.038	17.913	-0.007	-0.007	0.000	0.000	0.000	0.000
270	D	277	ALA	0	0.019	-0.002	14.652	0.008	0.008	0.000	0.000	0.000	0.000
271	D	278	PHE	0	0.004	0.013	16.626	-0.014	-0.014	0.000	0.000	0.000	0.000
272	D	279	SER	0	-0.035	-0.034	15.601	-0.013	-0.013	0.000	0.000	0.000	0.000
273	D	280	GLY	0	0.015	-0.008	15.880	0.035	0.035	0.000	0.000	0.000	0.000
274	D	281	ASP	-1	-0.869	-0.916	17.488	-0.242	-0.242	0.000	0.000	0.000	0.000
275	D	282	SER	0	-0.019	-0.046	20.012	0.016	0.016	0.000	0.000	0.000	0.000
276	D	283	GLN	0	-0.049	-0.023	21.058	0.020	0.020	0.000	0.000	0.000	0.000
277	D	284	TYR	0	-0.045	-0.027	17.632	0.010	0.010	0.000	0.000	0.000	0.000
278	D	285	ILE	0	-0.005	0.000	18.136	0.001	0.001	0.000	0.000	0.000	0.000
279	D	286	VAL	0	-0.003	0.003	12.829	0.002	0.002	0.000	0.000	0.000	0.000
280	D	287	THR	0	-0.025	-0.015	16.077	0.021	0.021	0.000	0.000	0.000	0.000
281	D	288	ALA	0	0.047	0.027	16.250	-0.010	-0.010	0.000	0.000	0.000	0.000
282	D	289	SER	0	-0.012	-0.024	17.524	0.004	0.004	0.000	0.000	0.000	0.000
283	D	290	SER	0	-0.012	-0.015	19.555	0.003	0.003	0.000	0.000	0.000	0.000
284	D	291	ASP	-1	-0.764	-0.869	21.189	-0.060	-0.060	0.000	0.000	0.000	0.000
285	D	292	ASN	0	-0.070	-0.037	18.281	0.007	0.007	0.000	0.000	0.000	0.000
286	D	293	LEU	0	-0.049	0.004	16.668	0.000	0.000	0.000	0.000	0.000	0.000
287	D	294	ALA	0	0.039	0.032	13.165	0.002	0.002	0.000	0.000	0.000	0.000
288	D	295	ARG	1	0.740	0.835	15.290	0.094	0.094	0.000	0.000	0.000	0.000
289	D	296	LEU	0	-0.009	-0.005	14.514	-0.012	-0.012	0.000	0.000	0.000	0.000
290	D	297	TRP	0	-0.023	-0.029	16.903	0.016	0.016	0.000	0.000	0.000	0.000
291	D	298	CYM	-1	-0.895	-0.815	20.247	-0.175	-0.175	0.000	0.000	0.000	0.000
292	D	299	VAL	0	0.005	0.018	21.794	0.015	0.015	0.000	0.000	0.000	0.000
293	D	300	GLU	-1	-0.893	-0.930	24.249	-0.117	-0.117	0.000	0.000	0.000	0.000
294	D	301	THR	0	-0.026	-0.127	26.378	0.010	0.010	0.000	0.000	0.000	0.000
295	D	302	GLY	0	0.006	-0.007	25.855	0.008	0.008	0.000	0.000	0.000	0.000
296	D	303	GLU	-1	-0.931	-0.967	24.860	-0.111	-0.111	0.000	0.000	0.000	0.000
297	D	304	ILE	0	-0.007	-0.005	20.559	-0.013	-0.013	0.000	0.000	0.000	0.000
298	D	305	LYS	1	0.895	0.919	19.083	0.179	0.179	0.000	0.000	0.000	0.000
299	D	306	ARG	1	0.842	0.925	13.488	0.298	0.298	0.000	0.000	0.000	0.000
300	D	307	GLU	-1	-0.835	-0.907	16.547	-0.096	-0.096	0.000	0.000	0.000	0.000
301	D	308	TYR	0	-0.044	-0.027	11.153	-0.022	-0.022	0.000	0.000	0.000	0.000
302	D	309	GLY	0	0.048	0.013	13.587	0.024	0.024	0.000	0.000	0.000	0.000
303	D	310	GLY	0	-0.014	-0.022	13.885	-0.004	-0.004	0.000	0.000	0.000	0.000
304	D	311	HIS	0	-0.028	-0.020	11.498	0.002	0.002	0.000	0.000	0.000	0.000
305	D	312	GLN	0	-0.016	-0.005	15.201	-0.001	-0.001	0.000	0.000	0.000	0.000
306	D	313	LYS	1	0.865	0.922	18.043	-0.030	-0.030	0.000	0.000	0.000	0.000
307	D	314	ALA	0	0.067	0.045	18.073	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	315	VAL	0	-0.020	0.009	14.790	0.013	0.013	0.000	0.000	0.000	0.000
309	D	316	VAL	0	-0.057	-0.036	16.595	-0.004	-0.004	0.000	0.000	0.000	0.000
310	D	317	CYS	0	-0.050	0.009	13.975	-0.004	-0.004	0.000	0.000	0.000	0.000
311	D	318	LEU	0	-0.002	-0.011	12.179	-0.008	-0.008	0.000	0.000	0.000	0.000
312	D	319	ALA	0	0.012	0.014	9.104	0.033	0.033	0.000	0.000	0.000	0.000
313	D	320	PHE	0	-0.002	-0.014	9.407	-0.077	-0.077	0.000	0.000	0.000	0.000
314	D	321	ASN	0	0.027	0.014	8.861	-0.001	-0.001	0.000	0.000	0.000	0.000
315	D	322	ASP	-1	-0.736	-0.850	9.585	-0.711	-0.711	0.000	0.000	0.000	0.000
316	D	323	SER	0	-0.023	-0.034	11.973	0.124	0.124	0.000	0.000	0.000	0.000
317	D	324	VAL	0	-0.017	0.009	12.359	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:8:VAL)