FMO DATABASE

FMODB ID: 379QL

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4807180.594171
FMO2-HF: Nuclear repulsion	4681419.441356
FMO2-HF: Total energy	-125761.152814
FMO2-MP2: Total energy	-126119.49684

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.
-21.273	-13.937	15.7	-7.873	-15.162	-0.007

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 : -0.046 / q_NPA : -0.035

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	-0.058	-0.029	2.482	-5.130	-1.445	1.138	-2.228	-2.594	-0.003
4	D	11	ASP	-1	-0.900	-0.938	2.958	-2.008	-1.288	0.024	-0.173	-0.571	0.000
5	D	12	PRO	0	0.018	-0.001	4.850	0.139	0.110	-0.001	-0.005	0.036	0.000
6	D	13	VAL	0	-0.010	0.019	7.303	0.198	0.198	0.000	0.000	0.000	0.000
7	D	14	ILE	0	-0.024	0.000	4.473	-0.528	-0.416	-0.001	-0.013	-0.098	0.000
8	D	15	LEU	0	-0.004	0.004	6.045	0.361	0.361	0.000	0.000	0.000	0.000
9	D	16	ALA	0	-0.019	-0.002	6.314	0.018	0.018	0.000	0.000	0.000	0.000
10	D	17	THR	0	-0.007	-0.001	7.837	0.041	0.041	0.000	0.000	0.000	0.000
11	D	18	ALA	0	0.054	0.021	10.425	0.042	0.042	0.000	0.000	0.000	0.000
12	D	19	GLY	0	0.067	0.021	12.978	-0.013	-0.013	0.000	0.000	0.000	0.000
13	D	20	TYR	0	-0.002	-0.010	16.543	0.015	0.015	0.000	0.000	0.000	0.000
14	D	21	ASP	-1	-0.849	-0.884	14.658	0.014	0.014	0.000	0.000	0.000	0.000
15	D	22	HIS	0	0.054	0.031	15.944	0.016	0.016	0.000	0.000	0.000	0.000
16	D	23	THR	0	-0.046	-0.013	10.870	0.024	0.024	0.000	0.000	0.000	0.000
17	D	24	VAL	0	0.010	0.000	7.744	-0.035	-0.035	0.000	0.000	0.000	0.000
18	D	25	ARG	1	0.811	0.888	6.966	0.066	0.066	0.000	0.000	0.000	0.000
19	D	26	PHE	0	0.015	0.006	3.061	-1.270	-0.167	0.293	-0.342	-1.054	-0.002
20	D	27	TRP	0	0.029	0.011	5.070	0.210	0.301	-0.001	-0.002	-0.088	0.000
21	D	28	GLN	0	0.053	0.029	5.555	-0.404	-0.404	0.000	0.000	0.000	0.000
22	D	29	ALA	0	0.064	0.019	7.171	0.164	0.164	0.000	0.000	0.000	0.000
23	D	30	HIS	0	0.042	0.024	8.875	0.214	0.214	0.000	0.000	0.000	0.000
24	D	31	SER	0	-0.017	-0.011	10.350	0.075	0.075	0.000	0.000	0.000	0.000
25	D	32	GLY	0	0.029	0.008	11.171	0.049	0.049	0.000	0.000	0.000	0.000
26	D	33	ILE	0	-0.049	-0.014	8.861	0.041	0.041	0.000	0.000	0.000	0.000
27	D	34	CYS	0	-0.053	-0.019	7.134	-0.059	-0.059	0.000	0.000	0.000	0.000
28	D	35	THR	0	-0.011	-0.003	2.349	-0.351	-0.436	2.282	-0.495	-1.702	0.000
29	D	36	ARG	1	0.918	0.968	2.216	-2.573	-1.363	2.371	-0.705	-2.876	0.004
30	D	37	THR	0	0.019	0.010	4.485	-0.293	-0.224	-0.001	-0.005	-0.063	0.000
31	D	38	VAL	0	-0.047	-0.016	5.774	0.106	0.106	0.000	0.000	0.000	0.000
32	D	39	GLN	0	0.020	0.014	8.460	-0.089	-0.089	0.000	0.000	0.000	0.000
33	D	40	HIS	0	0.022	0.029	12.288	0.017	0.017	0.000	0.000	0.000	0.000
34	D	41	GLN	0	0.011	0.001	14.253	-0.004	-0.004	0.000	0.000	0.000	0.000
35	D	42	ASP	-1	-0.911	-0.951	17.760	0.068	0.068	0.000	0.000	0.000	0.000
36	D	43	SER	0	-0.043	-0.031	19.466	-0.006	-0.006	0.000	0.000	0.000	0.000
37	D	44	GLN	0	-0.025	0.008	18.441	0.011	0.011	0.000	0.000	0.000	0.000
38	D	45	VAL	0	-0.016	-0.001	13.756	0.005	0.005	0.000	0.000	0.000	0.000
39	D	46	ASN	0	-0.095	-0.064	16.981	-0.009	-0.009	0.000	0.000	0.000	0.000
40	D	47	ALA	0	0.056	0.007	16.884	-0.010	-0.010	0.000	0.000	0.000	0.000
41	D	48	LEU	0	-0.053	-0.030	10.138	0.017	0.017	0.000	0.000	0.000	0.000
42	D	49	GLU	-1	-0.836	-0.911	12.890	-0.262	-0.262	0.000	0.000	0.000	0.000
43	D	50	VAL	0	-0.047	-0.019	8.027	0.007	0.007	0.000	0.000	0.000	0.000
44	D	51	THR	0	-0.005	-0.012	10.801	0.019	0.019	0.000	0.000	0.000	0.000
45	D	52	PRO	0	0.030	0.013	12.402	-0.059	-0.059	0.000	0.000	0.000	0.000
46	D	53	ASP	-1	-0.852	-0.895	13.616	-0.078	-0.078	0.000	0.000	0.000	0.000
47	D	54	ARG	1	0.788	0.871	7.463	0.983	0.983	0.000	0.000	0.000	0.000
48	D	55	SER	0	-0.072	-0.047	8.485	-0.025	-0.025	0.000	0.000	0.000	0.000
49	D	56	MET	0	-0.020	-0.018	8.462	0.169	0.169	0.000	0.000	0.000	0.000
50	D	57	ILE	0	0.007	0.005	6.712	-0.122	-0.122	0.000	0.000	0.000	0.000
51	D	58	ALA	0	0.000	0.000	9.254	0.103	0.103	0.000	0.000	0.000	0.000
52	D	59	ALA	0	0.008	-0.011	12.133	-0.040	-0.040	0.000	0.000	0.000	0.000
53	D	60	ALA	0	-0.004	0.008	13.857	0.032	0.032	0.000	0.000	0.000	0.000
54	D	61	GLY	0	0.073	0.031	17.593	-0.009	-0.009	0.000	0.000	0.000	0.000
55	D	62	TYR	0	-0.005	-0.007	19.569	-0.004	-0.004	0.000	0.000	0.000	0.000
56	D	63	GLN	0	-0.022	-0.009	23.040	0.005	0.005	0.000	0.000	0.000	0.000
57	D	64	HIS	0	0.022	0.006	18.143	0.006	0.006	0.000	0.000	0.000	0.000
58	D	65	ILE	0	-0.002	0.009	16.310	-0.014	-0.014	0.000	0.000	0.000	0.000
59	D	66	ARG	1	0.847	0.924	14.448	-0.050	-0.050	0.000	0.000	0.000	0.000
60	D	67	MET	0	-0.003	0.007	12.168	-0.035	-0.035	0.000	0.000	0.000	0.000
61	D	68	TYR	0	0.020	-0.014	8.180	0.092	0.092	0.000	0.000	0.000	0.000
62	D	69	ASP	-1	-0.773	-0.864	7.417	0.817	0.817	0.000	0.000	0.000	0.000
63	D	70	LEU	0	-0.010	0.000	3.936	-0.407	-0.037	0.001	-0.053	-0.318	0.000
64	D	71	ASN	0	-0.027	0.000	3.682	1.725	2.089	0.011	-0.265	-0.110	-0.001
65	D	72	SER	0	-0.090	-0.068	5.612	1.026	1.125	-0.001	-0.005	-0.093	0.000
66	D	73	ASN	0	-0.030	-0.027	2.154	-12.643	-13.211	9.586	-3.557	-5.461	-0.005
67	D	74	ASN	0	0.012	-0.043	4.397	-0.574	-0.379	-0.001	-0.025	-0.170	0.000
68	D	75	PRO	0	-0.040	0.026	6.830	-0.182	-0.182	0.000	0.000	0.000	0.000
69	D	76	ASN	0	0.005	-0.020	9.027	0.001	0.001	0.000	0.000	0.000	0.000
70	D	77	PRO	0	-0.041	-0.007	11.361	0.037	0.037	0.000	0.000	0.000	0.000
71	D	78	ILE	0	-0.013	-0.009	10.321	0.017	0.017	0.000	0.000	0.000	0.000
72	D	79	ILE	0	-0.001	-0.004	13.767	-0.013	-0.013	0.000	0.000	0.000	0.000
73	D	80	SER	0	-0.021	-0.008	15.868	-0.009	-0.009	0.000	0.000	0.000	0.000
74	D	81	TYR	0	-0.012	0.005	18.511	0.002	0.002	0.000	0.000	0.000	0.000
75	D	82	ASP	-1	-0.862	-0.953	21.271	0.056	0.056	0.000	0.000	0.000	0.000
76	D	83	GLY	0	-0.030	-0.021	24.182	-0.004	-0.004	0.000	0.000	0.000	0.000
77	D	84	VAL	0	-0.002	0.023	25.926	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	85	ASN	0	-0.075	-0.049	27.463	0.000	0.000	0.000	0.000	0.000	0.000
79	D	86	LYS	1	0.890	0.932	28.575	0.004	0.004	0.000	0.000	0.000	0.000
80	D	87	ASN	0	-0.003	-0.009	24.025	0.002	0.002	0.000	0.000	0.000	0.000
81	D	88	ILE	0	-0.021	0.007	21.193	0.000	0.000	0.000	0.000	0.000	0.000
82	D	89	ALA	0	-0.019	-0.002	21.513	-0.005	-0.005	0.000	0.000	0.000	0.000
83	D	90	SER	0	0.011	0.003	20.613	-0.015	-0.015	0.000	0.000	0.000	0.000
84	D	91	VAL	0	-0.013	-0.008	15.724	0.016	0.016	0.000	0.000	0.000	0.000
85	D	92	GLY	0	0.048	0.029	18.947	-0.016	-0.016	0.000	0.000	0.000	0.000
86	D	93	PHE	0	-0.037	-0.021	14.074	0.024	0.024	0.000	0.000	0.000	0.000
87	D	94	HIS	0	-0.022	-0.018	19.032	-0.011	-0.011	0.000	0.000	0.000	0.000
88	D	95	GLU	-1	-0.866	-0.938	19.727	-0.080	-0.080	0.000	0.000	0.000	0.000
89	D	96	ASP	-1	-0.872	-0.914	19.753	-0.030	-0.030	0.000	0.000	0.000	0.000
90	D	97	GLY	0	0.008	-0.025	18.372	0.022	0.022	0.000	0.000	0.000	0.000
91	D	98	ARG	1	0.759	0.875	18.787	-0.010	-0.010	0.000	0.000	0.000	0.000
92	D	99	TRP	0	0.023	0.002	21.548	0.012	0.012	0.000	0.000	0.000	0.000
93	D	100	MET	0	0.024	0.031	18.011	-0.016	-0.016	0.000	0.000	0.000	0.000
94	D	101	TYR	0	0.017	0.008	20.693	0.016	0.016	0.000	0.000	0.000	0.000
95	D	102	THR	0	0.025	0.002	20.739	-0.006	-0.006	0.000	0.000	0.000	0.000
96	D	103	GLY	0	0.031	0.020	23.167	0.004	0.004	0.000	0.000	0.000	0.000
97	D	104	GLY	0	0.043	0.034	24.667	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	105	GLU	-1	-0.764	-0.910	26.998	-0.016	-0.016	0.000	0.000	0.000	0.000
99	D	106	ASP	-1	-0.891	-0.948	28.532	-0.007	-0.007	0.000	0.000	0.000	0.000
100	D	107	CYS	0	-0.033	0.002	31.321	0.002	0.002	0.000	0.000	0.000	0.000
101	D	108	THR	0	-0.020	-0.016	29.606	0.001	0.001	0.000	0.000	0.000	0.000
102	D	109	ALA	0	0.028	0.020	27.775	-0.003	-0.003	0.000	0.000	0.000	0.000
103	D	110	ARG	1	0.871	0.934	26.104	0.003	0.003	0.000	0.000	0.000	0.000
104	D	111	ILE	0	0.029	0.029	25.074	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	112	TRP	0	-0.024	-0.045	21.981	0.013	0.013	0.000	0.000	0.000	0.000
106	D	113	ASP	-1	-0.831	-0.917	22.978	0.032	0.032	0.000	0.000	0.000	0.000
107	D	114	LEU	0	0.037	0.020	17.347	0.009	0.009	0.000	0.000	0.000	0.000
108	D	115	ARG	1	0.833	0.930	18.803	-0.019	-0.019	0.000	0.000	0.000	0.000
109	D	116	SER	0	-0.059	-0.024	21.987	0.005	0.005	0.000	0.000	0.000	0.000
110	D	117	ARG	1	1.012	0.977	22.865	-0.123	-0.123	0.000	0.000	0.000	0.000
111	D	118	ASN	0	-0.069	-0.011	24.828	0.004	0.004	0.000	0.000	0.000	0.000
112	D	119	LEU	0	0.071	0.029	24.529	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	120	GLN	0	-0.022	-0.002	25.839	-0.007	-0.007	0.000	0.000	0.000	0.000
114	D	121	CYS	0	-0.021	0.002	26.382	0.003	0.003	0.000	0.000	0.000	0.000
115	D	122	GLN	0	-0.020	-0.009	27.501	-0.003	-0.003	0.000	0.000	0.000	0.000
116	D	123	ARG	1	0.811	0.899	29.121	0.010	0.010	0.000	0.000	0.000	0.000
117	D	124	ILE	0	-0.010	-0.023	29.633	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	125	PHE	0	0.017	0.027	31.366	0.000	0.000	0.000	0.000	0.000	0.000
119	D	126	GLN	0	-0.038	-0.021	32.438	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	127	VAL	0	-0.003	0.007	33.322	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	128	ASN	0	-0.033	-0.027	35.975	0.002	0.002	0.000	0.000	0.000	0.000
122	D	129	ALA	0	-0.008	0.015	35.214	0.002	0.002	0.000	0.000	0.000	0.000
123	D	130	PRO	0	0.023	-0.006	30.853	0.000	0.000	0.000	0.000	0.000	0.000
124	D	131	ILE	0	-0.033	-0.013	27.272	-0.003	-0.003	0.000	0.000	0.000	0.000
125	D	132	ASN	0	-0.070	-0.041	26.899	0.003	0.003	0.000	0.000	0.000	0.000
126	D	133	CYS	0	-0.082	-0.020	24.618	-0.007	-0.007	0.000	0.000	0.000	0.000
127	D	134	VAL	0	0.041	0.012	23.704	0.007	0.007	0.000	0.000	0.000	0.000
128	D	135	CYS	0	-0.058	-0.011	23.288	-0.011	-0.011	0.000	0.000	0.000	0.000
129	D	136	LEU	0	-0.002	0.007	23.241	0.009	0.009	0.000	0.000	0.000	0.000
130	D	137	HIS	0	0.066	0.039	24.927	-0.014	-0.014	0.000	0.000	0.000	0.000
131	D	138	PRO	0	0.057	0.026	25.347	0.004	0.004	0.000	0.000	0.000	0.000
132	D	139	ASN	0	-0.032	-0.025	26.438	-0.001	-0.001	0.000	0.000	0.000	0.000
133	D	140	GLN	0	-0.034	-0.029	23.433	0.008	0.008	0.000	0.000	0.000	0.000
134	D	141	ALA	0	-0.016	-0.002	27.331	0.007	0.007	0.000	0.000	0.000	0.000
135	D	142	GLU	-1	-0.795	-0.883	29.662	-0.041	-0.041	0.000	0.000	0.000	0.000
136	D	143	LEU	0	-0.041	-0.024	25.083	-0.007	-0.007	0.000	0.000	0.000	0.000
137	D	144	ILE	0	0.029	0.023	28.329	0.006	0.006	0.000	0.000	0.000	0.000
138	D	145	VAL	0	-0.011	-0.013	27.928	-0.004	-0.004	0.000	0.000	0.000	0.000
139	D	146	GLY	0	0.022	0.011	29.010	0.003	0.003	0.000	0.000	0.000	0.000
140	D	147	ASP	-1	-0.770	-0.863	29.876	-0.030	-0.030	0.000	0.000	0.000	0.000
141	D	148	GLN	0	0.055	0.014	31.387	-0.003	-0.003	0.000	0.000	0.000	0.000
142	D	149	SER	0	-0.108	-0.072	33.861	0.001	0.001	0.000	0.000	0.000	0.000
143	D	150	GLY	0	0.037	0.014	35.733	0.001	0.001	0.000	0.000	0.000	0.000
144	D	151	ALA	0	-0.074	-0.029	36.413	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	152	ILE	0	-0.012	-0.014	32.217	-0.002	-0.002	0.000	0.000	0.000	0.000
146	D	153	HIS	1	0.805	0.879	33.344	0.031	0.031	0.000	0.000	0.000	0.000
147	D	154	ILE	0	0.039	0.031	32.584	-0.004	-0.004	0.000	0.000	0.000	0.000
148	D	155	TRP	0	-0.035	-0.052	29.105	0.003	0.003	0.000	0.000	0.000	0.000
149	D	156	ASP	-1	-0.704	-0.819	32.176	-0.028	-0.028	0.000	0.000	0.000	0.000
150	D	157	LEU	0	-0.057	-0.033	27.909	0.005	0.005	0.000	0.000	0.000	0.000
151	D	158	LYS	1	0.827	0.909	32.406	0.029	0.029	0.000	0.000	0.000	0.000
152	D	159	THR	0	-0.034	-0.056	35.218	0.003	0.003	0.000	0.000	0.000	0.000
153	D	160	ASP	-1	-0.869	-0.906	35.041	-0.008	-0.008	0.000	0.000	0.000	0.000
154	D	161	HIS	0	-0.007	0.008	37.108	0.001	0.001	0.000	0.000	0.000	0.000
155	D	162	ASN	0	-0.008	-0.018	36.759	-0.004	-0.004	0.000	0.000	0.000	0.000
156	D	163	GLU	-1	-0.920	-0.949	37.394	-0.024	-0.024	0.000	0.000	0.000	0.000
157	D	164	GLN	0	-0.059	-0.035	37.332	-0.002	-0.002	0.000	0.000	0.000	0.000
158	D	165	LEU	0	0.016	0.013	36.885	0.002	0.002	0.000	0.000	0.000	0.000
159	D	166	ILE	0	0.005	-0.002	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
160	D	167	PRO	0	-0.040	0.005	36.351	0.001	0.001	0.000	0.000	0.000	0.000
161	D	168	GLU	-1	-0.735	-0.828	38.641	-0.041	-0.041	0.000	0.000	0.000	0.000
162	D	169	PRO	0	0.017	-0.007	39.245	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	170	GLU	-1	-0.937	-0.965	40.831	-0.022	-0.022	0.000	0.000	0.000	0.000
164	D	171	VAL	0	-0.072	-0.023	37.313	0.000	0.000	0.000	0.000	0.000	0.000
165	D	172	SER	0	-0.008	-0.012	32.637	-0.003	-0.003	0.000	0.000	0.000	0.000
166	D	173	ILE	0	0.004	0.013	29.641	-0.003	-0.003	0.000	0.000	0.000	0.000
167	D	174	THR	0	-0.045	-0.051	27.857	0.001	0.001	0.000	0.000	0.000	0.000
168	D	175	SER	0	0.018	-0.008	24.502	-0.008	-0.008	0.000	0.000	0.000	0.000
169	D	176	ALA	0	0.032	-0.001	26.005	0.005	0.005	0.000	0.000	0.000	0.000
170	D	177	HIS	0	0.047	0.035	22.315	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	178	ILE	0	0.052	0.001	25.460	0.009	0.009	0.000	0.000	0.000	0.000
172	D	179	ASP	-1	-0.785	-0.861	25.612	-0.101	-0.101	0.000	0.000	0.000	0.000
173	D	180	PRO	0	0.031	0.006	23.017	0.006	0.006	0.000	0.000	0.000	0.000
174	D	181	ASP	-1	-0.878	-0.907	25.510	-0.101	-0.101	0.000	0.000	0.000	0.000
175	D	182	ALA	0	-0.085	-0.027	28.902	0.009	0.009	0.000	0.000	0.000	0.000
176	D	183	SER	0	-0.080	-0.051	30.460	0.007	0.007	0.000	0.000	0.000	0.000
177	D	184	TYR	0	-0.034	-0.041	31.188	0.009	0.009	0.000	0.000	0.000	0.000
178	D	185	MET	0	0.019	0.014	30.015	-0.004	-0.004	0.000	0.000	0.000	0.000
179	D	186	ALA	0	-0.041	-0.012	28.674	0.005	0.005	0.000	0.000	0.000	0.000
180	D	187	ALA	0	0.030	0.000	29.524	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	188	VAL	0	-0.005	-0.001	27.828	0.002	0.002	0.000	0.000	0.000	0.000
182	D	189	ASN	0	0.040	0.016	30.702	0.000	0.000	0.000	0.000	0.000	0.000
183	D	190	SER	0	0.036	0.004	32.553	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	191	THR	0	-0.090	-0.058	33.485	0.002	0.002	0.000	0.000	0.000	0.000
185	D	192	GLY	0	0.023	0.027	32.970	0.000	0.000	0.000	0.000	0.000	0.000
186	D	193	ASN	0	-0.074	-0.046	33.958	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	194	CYS	0	-0.005	-0.005	30.791	-0.002	-0.002	0.000	0.000	0.000	0.000
188	D	195	TYR	0	-0.036	-0.032	33.519	0.003	0.003	0.000	0.000	0.000	0.000
189	D	196	VAL	0	0.026	0.009	32.889	-0.004	-0.004	0.000	0.000	0.000	0.000
190	D	197	TRP	0	0.020	0.004	34.251	0.007	0.007	0.000	0.000	0.000	0.000
191	D	198	ASN	0	0.011	-0.012	34.898	-0.007	-0.007	0.000	0.000	0.000	0.000
192	D	199	LEU	0	0.019	0.016	32.753	0.003	0.003	0.000	0.000	0.000	0.000
193	D	200	THR	0	-0.052	-0.018	36.278	0.001	0.001	0.000	0.000	0.000	0.000
194	D	201	GLY	0	0.038	0.018	36.975	0.001	0.001	0.000	0.000	0.000	0.000
195	D	202	GLY	0	-0.019	-0.012	37.892	0.002	0.002	0.000	0.000	0.000	0.000
196	D	203	ILE	0	-0.002	-0.018	33.077	0.002	0.002	0.000	0.000	0.000	0.000
197	D	204	GLY	0	-0.036	-0.014	36.811	0.001	0.001	0.000	0.000	0.000	0.000
198	D	205	ASP	-1	-0.954	-0.973	38.356	-0.023	-0.023	0.000	0.000	0.000	0.000
199	D	206	GLU	-1	-0.866	-0.912	36.712	-0.022	-0.022	0.000	0.000	0.000	0.000
200	D	207	VAL	0	-0.052	-0.021	38.790	0.002	0.002	0.000	0.000	0.000	0.000
201	D	208	THR	0	-0.059	-0.031	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
202	D	209	GLN	0	0.037	0.014	37.574	0.001	0.001	0.000	0.000	0.000	0.000
203	D	210	LEU	0	0.030	0.015	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
204	D	211	ILE	0	-0.007	-0.006	38.549	0.003	0.003	0.000	0.000	0.000	0.000
205	D	212	PRO	0	-0.020	-0.001	39.247	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	213	LYS	1	0.884	0.957	37.445	0.062	0.062	0.000	0.000	0.000	0.000
207	D	214	THR	0	-0.020	-0.022	37.513	0.002	0.002	0.000	0.000	0.000	0.000
208	D	215	LYS	1	0.838	0.943	37.744	0.041	0.041	0.000	0.000	0.000	0.000
209	D	216	ILE	0	0.026	0.005	33.320	0.002	0.002	0.000	0.000	0.000	0.000
210	D	217	PRO	0	-0.015	-0.008	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
211	D	218	ALA	0	-0.021	0.003	31.991	0.000	0.000	0.000	0.000	0.000	0.000
212	D	219	HIS	0	-0.027	-0.047	29.255	-0.005	-0.005	0.000	0.000	0.000	0.000
213	D	220	THR	0	0.016	0.019	34.373	0.002	0.002	0.000	0.000	0.000	0.000
214	D	221	ARG	1	0.858	0.926	31.684	0.051	0.051	0.000	0.000	0.000	0.000
215	D	222	TYR	0	0.081	0.037	30.498	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	223	ALA	0	0.013	0.027	29.298	-0.004	-0.004	0.000	0.000	0.000	0.000
217	D	224	LEU	0	-0.078	-0.030	24.733	0.005	0.005	0.000	0.000	0.000	0.000
218	D	225	GLN	0	0.081	0.038	18.837	-0.009	-0.009	0.000	0.000	0.000	0.000
219	D	226	CYS	0	-0.067	-0.021	24.456	0.005	0.005	0.000	0.000	0.000	0.000
220	D	227	ARG	1	0.887	0.938	16.329	0.219	0.219	0.000	0.000	0.000	0.000
221	D	228	PHE	0	0.027	0.011	23.494	0.003	0.003	0.000	0.000	0.000	0.000
222	D	229	SER	0	-0.049	-0.015	22.688	-0.010	-0.010	0.000	0.000	0.000	0.000
223	D	230	PRO	0	0.018	-0.013	20.153	0.014	0.014	0.000	0.000	0.000	0.000
224	D	231	ASP	-1	-0.810	-0.871	22.906	-0.140	-0.140	0.000	0.000	0.000	0.000
225	D	232	SER	0	-0.025	-0.025	25.983	0.008	0.008	0.000	0.000	0.000	0.000
226	D	233	THR	0	-0.039	-0.026	27.942	0.014	0.014	0.000	0.000	0.000	0.000
227	D	234	LEU	0	-0.035	-0.023	25.719	0.010	0.010	0.000	0.000	0.000	0.000
228	D	235	LEU	0	-0.001	0.007	26.713	-0.005	-0.005	0.000	0.000	0.000	0.000
229	D	236	ALA	0	0.013	0.021	23.607	0.007	0.007	0.000	0.000	0.000	0.000
230	D	237	THR	0	-0.013	-0.004	25.727	0.004	0.004	0.000	0.000	0.000	0.000
231	D	238	CYS	0	-0.015	0.026	22.967	-0.005	-0.005	0.000	0.000	0.000	0.000
232	D	239	SER	0	0.048	0.018	25.447	0.009	0.009	0.000	0.000	0.000	0.000
233	D	240	ALA	0	0.088	0.041	27.134	-0.003	-0.003	0.000	0.000	0.000	0.000
234	D	241	ASP	-1	-0.885	-0.949	29.031	-0.067	-0.067	0.000	0.000	0.000	0.000
235	D	242	GLN	0	0.003	-0.006	27.321	0.002	0.002	0.000	0.000	0.000	0.000
236	D	243	THR	0	-0.015	-0.014	27.292	-0.001	-0.001	0.000	0.000	0.000	0.000
237	D	244	CYS	0	0.000	-0.011	23.886	-0.003	-0.003	0.000	0.000	0.000	0.000
238	D	245	LYS	1	0.792	0.913	25.984	0.070	0.070	0.000	0.000	0.000	0.000
239	D	246	ILE	0	0.035	0.010	24.390	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	247	TRP	0	-0.010	-0.015	28.091	0.009	0.009	0.000	0.000	0.000	0.000
241	D	248	ARG	1	0.965	0.988	30.174	0.082	0.082	0.000	0.000	0.000	0.000
242	D	249	THR	0	0.008	-0.012	30.616	0.006	0.006	0.000	0.000	0.000	0.000
243	D	250	SER	0	-0.040	-0.015	33.341	0.003	0.003	0.000	0.000	0.000	0.000
244	D	251	ASN	0	-0.084	-0.054	36.538	0.001	0.001	0.000	0.000	0.000	0.000
245	D	252	PHE	0	0.073	0.035	32.925	0.004	0.004	0.000	0.000	0.000	0.000
246	D	253	SER	0	-0.035	-0.002	35.981	0.002	0.002	0.000	0.000	0.000	0.000
247	D	254	LEU	0	-0.008	-0.008	31.417	-0.004	-0.004	0.000	0.000	0.000	0.000
248	D	255	MET	0	-0.081	-0.025	28.077	0.006	0.006	0.000	0.000	0.000	0.000
249	D	256	THR	0	0.030	0.003	27.244	0.005	0.005	0.000	0.000	0.000	0.000
250	D	257	GLU	-1	-0.878	-0.948	29.062	-0.076	-0.076	0.000	0.000	0.000	0.000
251	D	258	LEU	0	0.039	0.034	22.764	0.001	0.001	0.000	0.000	0.000	0.000
252	D	259	SER	0	-0.052	-0.026	26.527	0.005	0.005	0.000	0.000	0.000	0.000
253	D	260	ILE	0	0.048	0.016	23.335	-0.003	-0.003	0.000	0.000	0.000	0.000
254	D	261	LYS	1	0.849	0.929	26.968	0.077	0.077	0.000	0.000	0.000	0.000
255	D	262	SER	0	-0.035	-0.020	30.391	-0.002	-0.002	0.000	0.000	0.000	0.000
256	D	263	GLY	0	0.033	0.030	32.317	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	264	ASN	0	0.038	-0.004	34.941	0.003	0.003	0.000	0.000	0.000	0.000
258	D	265	PRO	0	-0.034	-0.020	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
259	D	266	GLY	0	-0.012	0.006	38.837	0.001	0.001	0.000	0.000	0.000	0.000
260	D	267	GLU	-1	-0.840	-0.910	31.267	-0.039	-0.039	0.000	0.000	0.000	0.000
261	D	268	SER	0	-0.001	-0.005	32.772	-0.002	-0.002	0.000	0.000	0.000	0.000
262	D	269	SER	0	-0.108	-0.041	30.213	0.000	0.000	0.000	0.000	0.000	0.000
263	D	270	ARG	1	0.884	0.938	27.702	0.056	0.056	0.000	0.000	0.000	0.000
264	D	271	GLY	0	0.045	0.014	25.128	-0.002	-0.002	0.000	0.000	0.000	0.000
265	D	272	TRP	0	-0.041	-0.022	25.205	-0.001	-0.001	0.000	0.000	0.000	0.000
266	D	273	MET	0	-0.006	0.000	22.738	-0.009	-0.009	0.000	0.000	0.000	0.000
267	D	274	TRP	0	0.016	-0.003	20.261	0.004	0.004	0.000	0.000	0.000	0.000
268	D	275	GLY	0	-0.002	0.009	18.693	0.002	0.002	0.000	0.000	0.000	0.000
269	D	276	CYS	0	-0.038	-0.024	18.326	0.000	0.000	0.000	0.000	0.000	0.000
270	D	277	ALA	0	0.014	0.008	15.099	0.001	0.001	0.000	0.000	0.000	0.000
271	D	278	PHE	0	0.027	0.013	17.223	-0.003	-0.003	0.000	0.000	0.000	0.000
272	D	279	SER	0	-0.055	-0.040	16.209	-0.027	-0.027	0.000	0.000	0.000	0.000
273	D	280	GLY	0	0.035	0.003	16.452	0.031	0.031	0.000	0.000	0.000	0.000
274	D	281	ASP	-1	-0.863	-0.920	18.083	-0.242	-0.242	0.000	0.000	0.000	0.000
275	D	282	SER	0	-0.003	-0.025	20.472	0.017	0.017	0.000	0.000	0.000	0.000
276	D	283	GLN	0	-0.063	-0.016	20.907	0.021	0.021	0.000	0.000	0.000	0.000
277	D	284	TYR	0	-0.047	-0.041	17.775	0.016	0.016	0.000	0.000	0.000	0.000
278	D	285	ILE	0	0.000	0.000	18.502	-0.003	-0.003	0.000	0.000	0.000	0.000
279	D	286	VAL	0	-0.014	-0.001	13.117	0.002	0.002	0.000	0.000	0.000	0.000
280	D	287	THR	0	-0.009	-0.001	16.426	0.016	0.016	0.000	0.000	0.000	0.000
281	D	288	ALA	0	0.024	0.016	16.150	-0.005	-0.005	0.000	0.000	0.000	0.000
282	D	289	SER	0	-0.005	-0.015	17.691	0.014	0.014	0.000	0.000	0.000	0.000
283	D	290	SER	0	-0.001	-0.013	19.603	0.003	0.003	0.000	0.000	0.000	0.000
284	D	291	ASP	-1	-0.777	-0.871	20.918	-0.086	-0.086	0.000	0.000	0.000	0.000
285	D	292	ASN	0	-0.045	-0.025	18.109	0.005	0.005	0.000	0.000	0.000	0.000
286	D	293	LEU	0	-0.046	0.008	16.400	0.000	0.000	0.000	0.000	0.000	0.000
287	D	294	ALA	0	0.026	0.017	13.182	-0.003	-0.003	0.000	0.000	0.000	0.000
288	D	295	ARG	1	0.739	0.848	15.361	0.119	0.119	0.000	0.000	0.000	0.000
289	D	296	LEU	0	-0.006	0.003	14.710	-0.014	-0.014	0.000	0.000	0.000	0.000
290	D	297	TRP	0	0.005	-0.019	16.993	0.024	0.024	0.000	0.000	0.000	0.000
291	D	298	CYM	-1	-0.844	-0.864	20.347	-0.179	-0.179	0.000	0.000	0.000	0.000
292	D	299	VAL	0	0.031	0.028	22.059	0.016	0.016	0.000	0.000	0.000	0.000
293	D	300	GLU	-1	-0.911	-0.937	24.502	-0.119	-0.119	0.000	0.000	0.000	0.000
294	D	301	THR	0	-0.042	-0.073	26.514	0.011	0.011	0.000	0.000	0.000	0.000
295	D	302	GLY	0	0.004	-0.007	25.837	0.008	0.008	0.000	0.000	0.000	0.000
296	D	303	GLU	-1	-0.951	-0.968	25.028	-0.105	-0.105	0.000	0.000	0.000	0.000
297	D	304	ILE	0	-0.008	-0.008	20.666	-0.014	-0.014	0.000	0.000	0.000	0.000
298	D	305	LYS	1	0.836	0.899	19.068	0.174	0.174	0.000	0.000	0.000	0.000
299	D	306	ARG	1	0.862	0.930	13.558	0.273	0.273	0.000	0.000	0.000	0.000
300	D	307	GLU	-1	-0.833	-0.912	16.654	-0.110	-0.110	0.000	0.000	0.000	0.000
301	D	308	TYR	0	-0.073	-0.045	11.194	-0.011	-0.011	0.000	0.000	0.000	0.000
302	D	309	GLY	0	0.062	0.019	13.731	0.012	0.012	0.000	0.000	0.000	0.000
303	D	310	GLY	0	-0.034	-0.018	12.779	0.014	0.014	0.000	0.000	0.000	0.000
304	D	311	HIS	0	-0.030	-0.024	11.710	0.000	0.000	0.000	0.000	0.000	0.000
305	D	312	GLN	0	0.011	0.010	15.104	0.004	0.004	0.000	0.000	0.000	0.000
306	D	313	LYS	1	0.868	0.923	17.829	-0.004	-0.004	0.000	0.000	0.000	0.000
307	D	314	ALA	0	0.071	0.038	18.006	-0.005	-0.005	0.000	0.000	0.000	0.000
308	D	315	VAL	0	-0.018	-0.001	14.938	0.005	0.005	0.000	0.000	0.000	0.000
309	D	316	VAL	0	-0.049	-0.030	16.941	0.002	0.002	0.000	0.000	0.000	0.000
310	D	317	CYS	0	-0.038	0.017	13.988	-0.002	-0.002	0.000	0.000	0.000	0.000
311	D	318	LEU	0	-0.028	-0.022	12.505	-0.008	-0.008	0.000	0.000	0.000	0.000
312	D	319	ALA	0	0.034	0.026	9.574	0.025	0.025	0.000	0.000	0.000	0.000
313	D	320	PHE	0	-0.016	-0.022	9.947	-0.104	-0.104	0.000	0.000	0.000	0.000
314	D	321	ASN	0	0.015	0.013	9.377	0.027	0.027	0.000	0.000	0.000	0.000
315	D	322	ASP	-1	-0.746	-0.872	10.401	-0.690	-0.690	0.000	0.000	0.000	0.000
316	D	323	SER	0	-0.031	-0.027	12.173	0.098	0.098	0.000	0.000	0.000	0.000
317	D	324	VAL	0	-0.004	0.011	12.428	-0.029	-0.029	0.000	0.000	0.000	0.000

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