FMO DATABASE

FMODB ID: J2L39

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4807774.22469
FMO2-HF: Nuclear repulsion	4682014.961516
FMO2-HF: Total energy	-125759.263174
FMO2-MP2: Total energy	-126117.706875

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.
-18.746	-13.876	18.136	-7.375	-15.627	0.003

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 : -0.037 / q_NPA : -0.034

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	-0.057	-0.031	2.526	-4.912	-1.182	0.778	-2.103	-2.405	-0.002
4	D	11	ASP	-1	-0.914	-0.951	2.987	-2.427	-1.684	0.028	-0.182	-0.589	-0.001
5	D	12	PRO	0	0.009	-0.003	4.851	0.144	0.111	-0.001	-0.005	0.039	0.000
6	D	13	VAL	0	-0.015	0.008	7.296	0.216	0.216	0.000	0.000	0.000	0.000
7	D	14	ILE	0	-0.025	0.003	4.679	-0.632	-0.529	-0.001	-0.012	-0.089	0.000
8	D	15	LEU	0	-0.009	0.002	6.082	0.425	0.425	0.000	0.000	0.000	0.000
9	D	16	ALA	0	-0.022	-0.007	6.325	-0.034	-0.034	0.000	0.000	0.000	0.000
10	D	17	THR	0	0.003	0.011	7.767	0.088	0.088	0.000	0.000	0.000	0.000
11	D	18	ALA	0	0.038	0.012	10.443	0.044	0.044	0.000	0.000	0.000	0.000
12	D	19	GLY	0	0.071	0.024	12.944	-0.013	-0.013	0.000	0.000	0.000	0.000
13	D	20	TYR	0	-0.005	-0.013	16.602	0.018	0.018	0.000	0.000	0.000	0.000
14	D	21	ASP	-1	-0.887	-0.938	14.834	-0.016	-0.016	0.000	0.000	0.000	0.000
15	D	22	HIS	0	0.043	0.025	16.031	0.015	0.015	0.000	0.000	0.000	0.000
16	D	23	THR	0	-0.036	0.003	10.880	0.023	0.023	0.000	0.000	0.000	0.000
17	D	24	VAL	0	0.020	0.003	7.586	-0.041	-0.041	0.000	0.000	0.000	0.000
18	D	25	ARG	1	0.848	0.934	6.987	0.116	0.116	0.000	0.000	0.000	0.000
19	D	26	PHE	0	0.016	0.005	3.071	-1.362	-0.226	0.286	-0.354	-1.067	-0.002
20	D	27	TRP	0	0.016	-0.003	5.053	0.231	0.319	-0.001	-0.002	-0.084	0.000
21	D	28	GLN	0	0.062	0.041	5.542	-0.481	-0.481	0.000	0.000	0.000	0.000
22	D	29	ALA	0	0.073	0.019	7.105	0.213	0.213	0.000	0.000	0.000	0.000
23	D	30	HIS	0	0.018	0.009	9.366	0.232	0.232	0.000	0.000	0.000	0.000
24	D	31	SER	0	-0.025	0.002	10.234	0.091	0.091	0.000	0.000	0.000	0.000
25	D	32	GLY	0	0.050	0.010	11.117	0.062	0.062	0.000	0.000	0.000	0.000
26	D	33	ILE	0	-0.052	-0.019	8.968	0.046	0.046	0.000	0.000	0.000	0.000
27	D	34	CYS	0	-0.051	-0.016	6.971	-0.085	-0.085	0.000	0.000	0.000	0.000
28	D	35	THR	0	-0.012	-0.002	2.431	-0.416	-0.298	2.066	-0.441	-1.742	0.000
29	D	36	ARG	1	0.922	0.965	2.009	-2.224	-2.222	4.898	-1.114	-3.787	0.003
30	D	37	THR	0	-0.013	-0.009	4.460	-0.313	-0.242	-0.001	-0.004	-0.066	0.000
31	D	38	VAL	0	-0.004	0.008	6.039	0.144	0.144	0.000	0.000	0.000	0.000
32	D	39	GLN	0	0.009	0.012	8.574	-0.108	-0.108	0.000	0.000	0.000	0.000
33	D	40	HIS	0	0.011	0.001	12.403	0.021	0.021	0.000	0.000	0.000	0.000
34	D	41	GLN	0	0.020	0.000	14.378	-0.005	-0.005	0.000	0.000	0.000	0.000
35	D	42	ASP	-1	-0.925	-0.960	17.879	0.075	0.075	0.000	0.000	0.000	0.000
36	D	43	SER	0	-0.036	-0.033	19.628	-0.006	-0.006	0.000	0.000	0.000	0.000
37	D	44	GLN	0	-0.034	0.003	18.549	0.012	0.012	0.000	0.000	0.000	0.000
38	D	45	VAL	0	-0.015	-0.002	13.782	0.007	0.007	0.000	0.000	0.000	0.000
39	D	46	ASN	0	-0.088	-0.048	16.993	-0.013	-0.013	0.000	0.000	0.000	0.000
40	D	47	ALA	0	0.065	0.017	16.918	-0.012	-0.012	0.000	0.000	0.000	0.000
41	D	48	LEU	0	-0.061	-0.043	10.131	0.018	0.018	0.000	0.000	0.000	0.000
42	D	49	GLU	-1	-0.897	-0.935	12.917	-0.287	-0.287	0.000	0.000	0.000	0.000
43	D	50	VAL	0	-0.060	-0.031	8.092	0.004	0.004	0.000	0.000	0.000	0.000
44	D	51	THR	0	0.006	0.013	10.846	0.014	0.014	0.000	0.000	0.000	0.000
45	D	52	PRO	0	0.041	0.022	12.464	-0.070	-0.070	0.000	0.000	0.000	0.000
46	D	53	ASP	-1	-0.860	-0.951	14.033	-0.097	-0.097	0.000	0.000	0.000	0.000
47	D	54	ARG	1	0.788	0.899	7.455	1.067	1.067	0.000	0.000	0.000	0.000
48	D	55	SER	0	-0.030	-0.005	8.485	-0.037	-0.037	0.000	0.000	0.000	0.000
49	D	56	MET	0	-0.022	-0.016	8.581	0.194	0.194	0.000	0.000	0.000	0.000
50	D	57	ILE	0	0.000	0.007	6.880	-0.150	-0.150	0.000	0.000	0.000	0.000
51	D	58	ALA	0	0.008	-0.001	9.339	0.119	0.119	0.000	0.000	0.000	0.000
52	D	59	ALA	0	0.005	-0.009	12.231	-0.050	-0.050	0.000	0.000	0.000	0.000
53	D	60	ALA	0	-0.003	0.011	13.914	0.038	0.038	0.000	0.000	0.000	0.000
54	D	61	GLY	0	0.055	0.021	17.644	-0.012	-0.012	0.000	0.000	0.000	0.000
55	D	62	TYR	0	0.024	0.007	19.614	-0.003	-0.003	0.000	0.000	0.000	0.000
56	D	63	GLN	0	-0.037	-0.019	23.089	0.005	0.005	0.000	0.000	0.000	0.000
57	D	64	HIS	0	0.013	0.004	18.196	0.008	0.008	0.000	0.000	0.000	0.000
58	D	65	ILE	0	0.008	0.012	16.408	-0.017	-0.017	0.000	0.000	0.000	0.000
59	D	66	ARG	1	0.853	0.937	14.524	-0.057	-0.057	0.000	0.000	0.000	0.000
60	D	67	MET	0	-0.002	0.007	12.261	-0.041	-0.041	0.000	0.000	0.000	0.000
61	D	68	TYR	0	0.034	0.011	8.259	0.105	0.105	0.000	0.000	0.000	0.000
62	D	69	ASP	-1	-0.821	-0.914	7.288	0.857	0.857	0.000	0.000	0.000	0.000
63	D	70	LEU	0	-0.013	-0.014	3.875	-0.329	0.049	0.001	-0.052	-0.327	0.000
64	D	71	ASN	0	-0.013	0.005	3.601	1.746	2.211	0.015	-0.338	-0.142	-0.002
65	D	72	SER	0	-0.062	-0.015	5.612	0.940	1.035	-0.001	-0.005	-0.088	0.000
66	D	73	ASN	0	-0.034	-0.035	2.207	-9.932	-12.182	10.069	-2.721	-5.098	0.007
67	D	74	ASN	0	0.009	-0.036	4.282	-0.712	-0.488	0.000	-0.042	-0.182	0.000
68	D	75	PRO	0	-0.031	0.031	6.555	-0.217	-0.217	0.000	0.000	0.000	0.000
69	D	76	ASN	0	0.015	-0.016	9.023	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	77	PRO	0	-0.043	-0.013	11.319	0.044	0.044	0.000	0.000	0.000	0.000
71	D	78	ILE	0	-0.019	-0.007	10.150	0.016	0.016	0.000	0.000	0.000	0.000
72	D	79	ILE	0	-0.009	-0.007	13.691	-0.016	-0.016	0.000	0.000	0.000	0.000
73	D	80	SER	0	-0.023	-0.011	15.992	-0.017	-0.017	0.000	0.000	0.000	0.000
74	D	81	TYR	0	-0.024	0.001	18.630	0.004	0.004	0.000	0.000	0.000	0.000
75	D	82	ASP	-1	-0.857	-0.947	21.382	0.065	0.065	0.000	0.000	0.000	0.000
76	D	83	GLY	0	-0.036	-0.027	24.285	-0.005	-0.005	0.000	0.000	0.000	0.000
77	D	84	VAL	0	0.044	0.042	25.129	-0.003	-0.003	0.000	0.000	0.000	0.000
78	D	85	ASN	0	-0.096	-0.062	27.543	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	86	LYS	1	0.962	0.978	28.630	0.006	0.006	0.000	0.000	0.000	0.000
80	D	87	ASN	0	0.014	0.006	23.851	0.004	0.004	0.000	0.000	0.000	0.000
81	D	88	ILE	0	-0.015	0.011	20.904	0.001	0.001	0.000	0.000	0.000	0.000
82	D	89	ALA	0	-0.017	-0.010	21.549	-0.006	-0.006	0.000	0.000	0.000	0.000
83	D	90	SER	0	0.018	0.004	20.659	-0.018	-0.018	0.000	0.000	0.000	0.000
84	D	91	VAL	0	-0.020	-0.010	15.872	0.019	0.019	0.000	0.000	0.000	0.000
85	D	92	GLY	0	0.047	0.031	18.989	-0.019	-0.019	0.000	0.000	0.000	0.000
86	D	93	PHE	0	-0.031	-0.024	14.323	0.029	0.029	0.000	0.000	0.000	0.000
87	D	94	HIS	0	-0.003	0.005	19.098	-0.014	-0.014	0.000	0.000	0.000	0.000
88	D	95	GLU	-1	-0.883	-0.948	19.802	-0.086	-0.086	0.000	0.000	0.000	0.000
89	D	96	ASP	-1	-0.894	-0.936	19.827	-0.035	-0.035	0.000	0.000	0.000	0.000
90	D	97	GLY	0	0.024	-0.005	18.455	0.025	0.025	0.000	0.000	0.000	0.000
91	D	98	ARG	1	0.789	0.905	18.896	-0.011	-0.011	0.000	0.000	0.000	0.000
92	D	99	TRP	0	0.006	0.001	21.657	0.013	0.013	0.000	0.000	0.000	0.000
93	D	100	MET	0	0.031	0.033	18.278	-0.016	-0.016	0.000	0.000	0.000	0.000
94	D	101	TYR	0	0.011	0.006	20.781	0.015	0.015	0.000	0.000	0.000	0.000
95	D	102	THR	0	0.033	0.010	20.934	-0.007	-0.007	0.000	0.000	0.000	0.000
96	D	103	GLY	0	0.024	0.012	23.230	0.005	0.005	0.000	0.000	0.000	0.000
97	D	104	GLY	0	0.053	0.036	24.711	-0.003	-0.003	0.000	0.000	0.000	0.000
98	D	105	GLU	-1	-0.843	-0.957	27.049	-0.025	-0.025	0.000	0.000	0.000	0.000
99	D	106	ASP	-1	-0.897	-0.926	28.358	-0.011	-0.011	0.000	0.000	0.000	0.000
100	D	107	CYS	0	-0.025	0.006	31.385	0.002	0.002	0.000	0.000	0.000	0.000
101	D	108	THR	0	-0.050	-0.047	29.693	0.002	0.002	0.000	0.000	0.000	0.000
102	D	109	ALA	0	0.050	0.024	27.832	-0.004	-0.004	0.000	0.000	0.000	0.000
103	D	110	ARG	1	0.843	0.922	26.012	0.007	0.007	0.000	0.000	0.000	0.000
104	D	111	ILE	0	0.032	0.028	25.154	-0.006	-0.006	0.000	0.000	0.000	0.000
105	D	112	TRP	0	-0.013	-0.041	22.086	0.015	0.015	0.000	0.000	0.000	0.000
106	D	113	ASP	-1	-0.874	-0.960	23.085	0.042	0.042	0.000	0.000	0.000	0.000
107	D	114	LEU	0	0.038	0.016	17.489	0.011	0.011	0.000	0.000	0.000	0.000
108	D	115	ARG	1	0.832	0.922	19.183	-0.028	-0.028	0.000	0.000	0.000	0.000
109	D	116	SER	0	-0.054	-0.019	21.864	0.007	0.007	0.000	0.000	0.000	0.000
110	D	117	ARG	1	1.004	0.976	22.877	-0.143	-0.143	0.000	0.000	0.000	0.000
111	D	118	ASN	0	-0.067	-0.012	24.725	0.005	0.005	0.000	0.000	0.000	0.000
112	D	119	LEU	0	0.069	0.025	24.965	-0.001	-0.001	0.000	0.000	0.000	0.000
113	D	120	GLN	0	-0.020	0.002	25.956	-0.007	-0.007	0.000	0.000	0.000	0.000
114	D	121	CYS	0	-0.012	0.006	26.356	0.003	0.003	0.000	0.000	0.000	0.000
115	D	122	GLN	0	-0.031	-0.012	27.613	-0.003	-0.003	0.000	0.000	0.000	0.000
116	D	123	ARG	1	0.839	0.922	29.220	0.012	0.012	0.000	0.000	0.000	0.000
117	D	124	ILE	0	-0.022	-0.026	29.725	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	125	PHE	0	0.018	0.032	31.440	0.000	0.000	0.000	0.000	0.000	0.000
119	D	126	GLN	0	-0.028	-0.022	32.503	-0.003	-0.003	0.000	0.000	0.000	0.000
120	D	127	VAL	0	-0.014	0.002	33.308	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	128	ASN	0	-0.012	-0.024	36.025	0.003	0.003	0.000	0.000	0.000	0.000
122	D	129	ALA	0	-0.012	0.018	35.160	0.002	0.002	0.000	0.000	0.000	0.000
123	D	130	PRO	0	0.024	-0.008	30.939	0.000	0.000	0.000	0.000	0.000	0.000
124	D	131	ILE	0	-0.030	-0.007	27.252	-0.003	-0.003	0.000	0.000	0.000	0.000
125	D	132	ASN	0	-0.085	-0.048	26.900	0.002	0.002	0.000	0.000	0.000	0.000
126	D	133	CYS	0	-0.071	-0.010	24.635	-0.008	-0.008	0.000	0.000	0.000	0.000
127	D	134	VAL	0	0.035	0.007	23.318	0.009	0.009	0.000	0.000	0.000	0.000
128	D	135	CYS	0	-0.053	-0.009	23.312	-0.014	-0.014	0.000	0.000	0.000	0.000
129	D	136	LEU	0	-0.011	0.013	23.033	0.010	0.010	0.000	0.000	0.000	0.000
130	D	137	HIS	0	0.044	0.026	24.953	-0.016	-0.016	0.000	0.000	0.000	0.000
131	D	138	PRO	0	0.075	0.025	25.387	0.006	0.006	0.000	0.000	0.000	0.000
132	D	139	ASN	0	-0.004	0.001	26.462	-0.001	-0.001	0.000	0.000	0.000	0.000
133	D	140	GLN	0	-0.014	-0.012	23.494	0.011	0.011	0.000	0.000	0.000	0.000
134	D	141	ALA	0	-0.015	0.000	27.384	0.008	0.008	0.000	0.000	0.000	0.000
135	D	142	GLU	-1	-0.827	-0.930	29.716	-0.044	-0.044	0.000	0.000	0.000	0.000
136	D	143	LEU	0	-0.066	-0.034	25.093	-0.008	-0.008	0.000	0.000	0.000	0.000
137	D	144	ILE	0	0.020	0.021	28.344	0.006	0.006	0.000	0.000	0.000	0.000
138	D	145	VAL	0	-0.009	-0.013	27.955	-0.005	-0.005	0.000	0.000	0.000	0.000
139	D	146	GLY	0	0.026	0.007	29.033	0.003	0.003	0.000	0.000	0.000	0.000
140	D	147	ASP	-1	-0.793	-0.898	29.892	-0.038	-0.038	0.000	0.000	0.000	0.000
141	D	148	GLN	0	0.022	-0.024	31.741	-0.003	-0.003	0.000	0.000	0.000	0.000
142	D	149	SER	0	-0.107	-0.053	33.869	0.002	0.002	0.000	0.000	0.000	0.000
143	D	150	GLY	0	0.040	0.018	35.744	0.001	0.001	0.000	0.000	0.000	0.000
144	D	151	ALA	0	-0.074	-0.030	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
145	D	152	ILE	0	-0.014	-0.015	32.101	-0.003	-0.003	0.000	0.000	0.000	0.000
146	D	153	HIS	1	0.818	0.901	33.362	0.037	0.037	0.000	0.000	0.000	0.000
147	D	154	ILE	0	0.039	0.030	32.615	-0.005	-0.005	0.000	0.000	0.000	0.000
148	D	155	TRP	0	-0.057	-0.062	29.276	0.003	0.003	0.000	0.000	0.000	0.000
149	D	156	ASP	-1	-0.698	-0.851	32.229	-0.034	-0.034	0.000	0.000	0.000	0.000
150	D	157	LEU	0	-0.113	-0.060	27.792	0.006	0.006	0.000	0.000	0.000	0.000
151	D	158	LYS	1	0.897	0.955	32.476	0.029	0.029	0.000	0.000	0.000	0.000
152	D	159	THR	0	0.010	0.007	35.293	0.003	0.003	0.000	0.000	0.000	0.000
153	D	160	ASP	-1	-0.878	-0.921	35.347	-0.009	-0.009	0.000	0.000	0.000	0.000
154	D	161	HIS	0	-0.020	0.003	37.182	0.001	0.001	0.000	0.000	0.000	0.000
155	D	162	ASN	0	-0.002	-0.017	36.889	-0.005	-0.005	0.000	0.000	0.000	0.000
156	D	163	GLU	-1	-0.916	-0.941	37.435	-0.028	-0.028	0.000	0.000	0.000	0.000
157	D	164	GLN	0	-0.050	-0.031	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
158	D	165	LEU	0	0.013	0.012	36.522	0.002	0.002	0.000	0.000	0.000	0.000
159	D	166	ILE	0	-0.007	-0.006	37.773	-0.002	-0.002	0.000	0.000	0.000	0.000
160	D	167	PRO	0	-0.035	0.006	36.420	0.001	0.001	0.000	0.000	0.000	0.000
161	D	168	GLU	-1	-0.784	-0.869	38.607	-0.050	-0.050	0.000	0.000	0.000	0.000
162	D	169	PRO	0	0.014	-0.007	39.233	-0.001	-0.001	0.000	0.000	0.000	0.000
163	D	170	GLU	-1	-0.932	-0.970	40.803	-0.028	-0.028	0.000	0.000	0.000	0.000
164	D	171	VAL	0	-0.054	-0.004	36.312	0.000	0.000	0.000	0.000	0.000	0.000
165	D	172	SER	0	0.024	0.019	32.114	-0.003	-0.003	0.000	0.000	0.000	0.000
166	D	173	ILE	0	-0.006	0.011	29.843	-0.004	-0.004	0.000	0.000	0.000	0.000
167	D	174	THR	0	0.003	-0.021	27.797	0.003	0.003	0.000	0.000	0.000	0.000
168	D	175	SER	0	-0.010	-0.011	24.505	-0.010	-0.010	0.000	0.000	0.000	0.000
169	D	176	ALA	0	0.040	-0.001	26.001	0.006	0.006	0.000	0.000	0.000	0.000
170	D	177	HIS	0	0.036	0.039	22.058	-0.003	-0.003	0.000	0.000	0.000	0.000
171	D	178	ILE	0	0.041	-0.003	25.451	0.010	0.010	0.000	0.000	0.000	0.000
172	D	179	ASP	-1	-0.795	-0.873	25.601	-0.118	-0.118	0.000	0.000	0.000	0.000
173	D	180	PRO	0	0.020	0.003	22.898	0.007	0.007	0.000	0.000	0.000	0.000
174	D	181	ASP	-1	-0.875	-0.922	25.497	-0.115	-0.115	0.000	0.000	0.000	0.000
175	D	182	ALA	0	-0.076	-0.021	28.859	0.010	0.010	0.000	0.000	0.000	0.000
176	D	183	SER	0	-0.050	-0.035	30.455	0.009	0.009	0.000	0.000	0.000	0.000
177	D	184	TYR	0	-0.049	-0.053	31.117	0.010	0.010	0.000	0.000	0.000	0.000
178	D	185	MET	0	0.008	0.018	30.219	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	186	ALA	0	-0.026	-0.007	28.625	0.005	0.005	0.000	0.000	0.000	0.000
180	D	187	ALA	0	0.027	-0.003	29.505	-0.002	-0.002	0.000	0.000	0.000	0.000
181	D	188	VAL	0	-0.003	-0.003	27.962	0.002	0.002	0.000	0.000	0.000	0.000
182	D	189	ASN	0	0.014	0.004	30.677	0.000	0.000	0.000	0.000	0.000	0.000
183	D	190	SER	0	-0.023	-0.025	32.526	-0.002	-0.002	0.000	0.000	0.000	0.000
184	D	191	THR	0	-0.022	-0.018	33.451	0.001	0.001	0.000	0.000	0.000	0.000
185	D	192	GLY	0	0.008	0.016	32.917	0.000	0.000	0.000	0.000	0.000	0.000
186	D	193	ASN	0	-0.093	-0.057	33.899	-0.005	-0.005	0.000	0.000	0.000	0.000
187	D	194	CYS	0	-0.003	-0.001	30.910	-0.003	-0.003	0.000	0.000	0.000	0.000
188	D	195	TYR	0	-0.050	-0.028	33.473	0.004	0.004	0.000	0.000	0.000	0.000
189	D	196	VAL	0	0.030	0.013	32.737	-0.005	-0.005	0.000	0.000	0.000	0.000
190	D	197	TRP	0	0.011	-0.003	33.952	0.008	0.008	0.000	0.000	0.000	0.000
191	D	198	ASN	0	0.007	-0.008	34.878	-0.008	-0.008	0.000	0.000	0.000	0.000
192	D	199	LEU	0	0.012	0.005	32.047	0.004	0.004	0.000	0.000	0.000	0.000
193	D	200	THR	0	-0.053	-0.012	36.275	0.001	0.001	0.000	0.000	0.000	0.000
194	D	201	GLY	0	0.046	0.020	36.993	0.001	0.001	0.000	0.000	0.000	0.000
195	D	202	GLY	0	-0.022	-0.013	37.905	0.002	0.002	0.000	0.000	0.000	0.000
196	D	203	ILE	0	-0.005	-0.018	33.396	0.002	0.002	0.000	0.000	0.000	0.000
197	D	204	GLY	0	-0.042	-0.018	36.845	0.001	0.001	0.000	0.000	0.000	0.000
198	D	205	ASP	-1	-0.955	-0.973	38.400	-0.026	-0.026	0.000	0.000	0.000	0.000
199	D	206	GLU	-1	-0.920	-0.959	36.679	-0.023	-0.023	0.000	0.000	0.000	0.000
200	D	207	VAL	0	-0.039	-0.021	38.782	0.002	0.002	0.000	0.000	0.000	0.000
201	D	208	THR	0	-0.040	-0.002	34.402	-0.002	-0.002	0.000	0.000	0.000	0.000
202	D	209	GLN	0	0.056	0.021	37.598	0.001	0.001	0.000	0.000	0.000	0.000
203	D	210	LEU	0	0.022	0.005	34.947	-0.004	-0.004	0.000	0.000	0.000	0.000
204	D	211	ILE	0	-0.020	-0.006	38.550	0.003	0.003	0.000	0.000	0.000	0.000
205	D	212	PRO	0	-0.023	-0.002	39.231	-0.004	-0.004	0.000	0.000	0.000	0.000
206	D	213	LYS	1	0.902	0.958	37.869	0.072	0.072	0.000	0.000	0.000	0.000
207	D	214	THR	0	-0.003	-0.016	37.601	0.001	0.001	0.000	0.000	0.000	0.000
208	D	215	LYS	1	0.922	0.983	37.678	0.050	0.050	0.000	0.000	0.000	0.000
209	D	216	ILE	0	0.019	0.006	33.307	0.003	0.003	0.000	0.000	0.000	0.000
210	D	217	PRO	0	-0.021	-0.011	36.239	-0.001	-0.001	0.000	0.000	0.000	0.000
211	D	218	ALA	0	-0.017	-0.001	31.917	0.000	0.000	0.000	0.000	0.000	0.000
212	D	219	HIS	0	-0.048	-0.073	29.694	-0.007	-0.007	0.000	0.000	0.000	0.000
213	D	220	THR	0	0.023	0.022	34.300	0.003	0.003	0.000	0.000	0.000	0.000
214	D	221	ARG	1	0.914	0.961	31.846	0.066	0.066	0.000	0.000	0.000	0.000
215	D	222	TYR	0	0.080	0.038	30.412	-0.001	-0.001	0.000	0.000	0.000	0.000
216	D	223	ALA	0	0.008	0.019	29.250	-0.005	-0.005	0.000	0.000	0.000	0.000
217	D	224	LEU	0	-0.067	-0.042	24.831	0.006	0.006	0.000	0.000	0.000	0.000
218	D	225	GLN	0	0.083	0.042	18.827	-0.007	-0.007	0.000	0.000	0.000	0.000
219	D	226	CYS	0	-0.083	-0.024	24.413	0.005	0.005	0.000	0.000	0.000	0.000
220	D	227	ARG	1	0.970	0.971	16.737	0.257	0.257	0.000	0.000	0.000	0.000
221	D	228	PHE	0	0.020	0.003	23.447	0.004	0.004	0.000	0.000	0.000	0.000
222	D	229	SER	0	-0.036	-0.012	22.619	-0.012	-0.012	0.000	0.000	0.000	0.000
223	D	230	PRO	0	0.012	-0.018	19.941	0.016	0.016	0.000	0.000	0.000	0.000
224	D	231	ASP	-1	-0.808	-0.883	22.859	-0.172	-0.172	0.000	0.000	0.000	0.000
225	D	232	SER	0	-0.030	-0.005	25.931	0.009	0.009	0.000	0.000	0.000	0.000
226	D	233	THR	0	-0.032	0.001	27.930	0.015	0.015	0.000	0.000	0.000	0.000
227	D	234	LEU	0	-0.017	-0.019	25.719	0.011	0.011	0.000	0.000	0.000	0.000
228	D	235	LEU	0	0.006	0.010	26.642	-0.006	-0.006	0.000	0.000	0.000	0.000
229	D	236	ALA	0	0.004	0.017	23.563	0.008	0.008	0.000	0.000	0.000	0.000
230	D	237	THR	0	-0.026	0.000	25.654	0.005	0.005	0.000	0.000	0.000	0.000
231	D	238	CYS	0	-0.016	0.004	22.870	-0.007	-0.007	0.000	0.000	0.000	0.000
232	D	239	SER	0	0.047	0.041	25.375	0.010	0.010	0.000	0.000	0.000	0.000
233	D	240	ALA	0	0.068	0.024	27.056	-0.004	-0.004	0.000	0.000	0.000	0.000
234	D	241	ASP	-1	-0.932	-0.978	28.961	-0.085	-0.085	0.000	0.000	0.000	0.000
235	D	242	GLN	0	-0.009	-0.015	27.295	0.001	0.001	0.000	0.000	0.000	0.000
236	D	243	THR	0	0.002	-0.001	27.438	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	244	CYS	0	0.004	0.002	22.710	0.000	0.000	0.000	0.000	0.000	0.000
238	D	245	LYS	1	0.851	0.951	25.958	0.087	0.087	0.000	0.000	0.000	0.000
239	D	246	ILE	0	0.038	0.014	24.515	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	247	TRP	0	0.007	-0.009	28.067	0.011	0.011	0.000	0.000	0.000	0.000
241	D	248	ARG	1	0.955	0.987	30.097	0.099	0.099	0.000	0.000	0.000	0.000
242	D	249	THR	0	0.020	-0.025	30.714	0.006	0.006	0.000	0.000	0.000	0.000
243	D	250	SER	0	-0.061	-0.011	33.278	0.005	0.005	0.000	0.000	0.000	0.000
244	D	251	ASN	0	-0.048	-0.047	36.503	0.000	0.000	0.000	0.000	0.000	0.000
245	D	252	PHE	0	0.046	0.023	32.724	0.005	0.005	0.000	0.000	0.000	0.000
246	D	253	SER	0	-0.050	-0.007	35.910	0.001	0.001	0.000	0.000	0.000	0.000
247	D	254	LEU	0	-0.009	-0.012	31.556	-0.004	-0.004	0.000	0.000	0.000	0.000
248	D	255	MET	0	-0.088	-0.035	27.841	0.007	0.007	0.000	0.000	0.000	0.000
249	D	256	THR	0	0.033	0.012	27.145	0.006	0.006	0.000	0.000	0.000	0.000
250	D	257	GLU	-1	-0.972	-0.992	29.143	-0.095	-0.095	0.000	0.000	0.000	0.000
251	D	258	LEU	0	0.052	0.034	22.789	0.000	0.000	0.000	0.000	0.000	0.000
252	D	259	SER	0	-0.039	-0.024	26.565	0.006	0.006	0.000	0.000	0.000	0.000
253	D	260	ILE	0	0.029	0.009	23.494	-0.004	-0.004	0.000	0.000	0.000	0.000
254	D	261	LYS	1	0.909	0.964	27.022	0.093	0.093	0.000	0.000	0.000	0.000
255	D	262	SER	0	-0.055	-0.035	30.440	-0.002	-0.002	0.000	0.000	0.000	0.000
256	D	263	GLY	0	0.037	0.029	32.370	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	264	ASN	0	0.030	-0.011	34.983	0.005	0.005	0.000	0.000	0.000	0.000
258	D	265	PRO	0	-0.032	-0.023	36.617	-0.001	-0.001	0.000	0.000	0.000	0.000
259	D	266	GLY	0	-0.010	0.016	38.901	0.001	0.001	0.000	0.000	0.000	0.000
260	D	267	GLU	-1	-0.929	-0.978	31.627	-0.051	-0.051	0.000	0.000	0.000	0.000
261	D	268	SER	0	0.017	0.013	33.217	-0.004	-0.004	0.000	0.000	0.000	0.000
262	D	269	SER	0	-0.109	-0.038	29.887	0.000	0.000	0.000	0.000	0.000	0.000
263	D	270	ARG	1	0.959	0.982	27.795	0.078	0.078	0.000	0.000	0.000	0.000
264	D	271	GLY	0	0.044	0.019	25.160	-0.004	-0.004	0.000	0.000	0.000	0.000
265	D	272	TRP	0	-0.027	-0.018	25.129	0.000	0.000	0.000	0.000	0.000	0.000
266	D	273	MET	0	-0.019	-0.008	22.359	-0.010	-0.010	0.000	0.000	0.000	0.000
267	D	274	TRP	0	0.024	0.007	20.152	0.006	0.006	0.000	0.000	0.000	0.000
268	D	275	GLY	0	0.008	0.010	18.645	0.003	0.003	0.000	0.000	0.000	0.000
269	D	276	CYS	0	-0.047	-0.025	18.230	-0.003	-0.003	0.000	0.000	0.000	0.000
270	D	277	ALA	0	0.000	-0.005	15.039	0.003	0.003	0.000	0.000	0.000	0.000
271	D	278	PHE	0	0.021	0.012	17.151	-0.007	-0.007	0.000	0.000	0.000	0.000
272	D	279	SER	0	-0.046	-0.025	16.243	-0.032	-0.032	0.000	0.000	0.000	0.000
273	D	280	GLY	0	0.036	0.004	16.434	0.036	0.036	0.000	0.000	0.000	0.000
274	D	281	ASP	-1	-0.884	-0.947	18.076	-0.287	-0.287	0.000	0.000	0.000	0.000
275	D	282	SER	0	-0.018	-0.021	20.473	0.020	0.020	0.000	0.000	0.000	0.000
276	D	283	GLN	0	-0.024	0.012	20.809	0.026	0.026	0.000	0.000	0.000	0.000
277	D	284	TYR	0	-0.026	-0.029	17.761	0.017	0.017	0.000	0.000	0.000	0.000
278	D	285	ILE	0	0.010	0.003	18.538	-0.003	-0.003	0.000	0.000	0.000	0.000
279	D	286	VAL	0	-0.025	-0.007	13.124	-0.001	-0.001	0.000	0.000	0.000	0.000
280	D	287	THR	0	-0.017	-0.013	16.468	0.022	0.022	0.000	0.000	0.000	0.000
281	D	288	ALA	0	0.024	0.019	16.069	-0.009	-0.009	0.000	0.000	0.000	0.000
282	D	289	SER	0	0.017	0.001	17.605	0.014	0.014	0.000	0.000	0.000	0.000
283	D	290	SER	0	-0.026	-0.023	19.597	0.003	0.003	0.000	0.000	0.000	0.000
284	D	291	ASP	-1	-0.797	-0.895	20.950	-0.117	-0.117	0.000	0.000	0.000	0.000
285	D	292	ASN	0	-0.040	-0.020	18.035	0.003	0.003	0.000	0.000	0.000	0.000
286	D	293	LEU	0	-0.024	0.002	16.452	-0.005	-0.005	0.000	0.000	0.000	0.000
287	D	294	ALA	0	0.023	0.024	13.266	-0.001	-0.001	0.000	0.000	0.000	0.000
288	D	295	ARG	1	0.839	0.909	15.423	0.161	0.161	0.000	0.000	0.000	0.000
289	D	296	LEU	0	-0.014	0.004	14.594	-0.015	-0.015	0.000	0.000	0.000	0.000
290	D	297	TRP	0	-0.009	-0.015	17.001	0.029	0.029	0.000	0.000	0.000	0.000
291	D	298	CYM	-1	-0.870	-0.907	20.344	-0.217	-0.217	0.000	0.000	0.000	0.000
292	D	299	VAL	0	-0.001	0.003	22.157	0.018	0.018	0.000	0.000	0.000	0.000
293	D	300	GLU	-1	-0.922	-0.960	24.503	-0.135	-0.135	0.000	0.000	0.000	0.000
294	D	301	THR	0	-0.059	-0.064	26.190	0.012	0.012	0.000	0.000	0.000	0.000
295	D	302	GLY	0	-0.012	-0.008	25.852	0.009	0.009	0.000	0.000	0.000	0.000
296	D	303	GLU	-1	-0.959	-0.971	25.072	-0.129	-0.129	0.000	0.000	0.000	0.000
297	D	304	ILE	0	-0.012	-0.015	20.489	-0.017	-0.017	0.000	0.000	0.000	0.000
298	D	305	LYS	1	0.916	0.964	19.036	0.213	0.213	0.000	0.000	0.000	0.000
299	D	306	ARG	1	0.876	0.934	13.554	0.350	0.350	0.000	0.000	0.000	0.000
300	D	307	GLU	-1	-0.923	-0.951	16.646	-0.146	-0.146	0.000	0.000	0.000	0.000
301	D	308	TYR	0	-0.081	-0.061	11.134	-0.014	-0.014	0.000	0.000	0.000	0.000
302	D	309	GLY	0	0.073	0.027	13.756	0.015	0.015	0.000	0.000	0.000	0.000
303	D	310	GLY	0	-0.042	-0.020	12.732	0.016	0.016	0.000	0.000	0.000	0.000
304	D	311	HIS	0	-0.031	-0.016	11.353	-0.002	-0.002	0.000	0.000	0.000	0.000
305	D	312	GLN	0	0.005	-0.005	15.097	0.007	0.007	0.000	0.000	0.000	0.000
306	D	313	LYS	1	0.874	0.925	17.836	0.011	0.011	0.000	0.000	0.000	0.000
307	D	314	ALA	0	0.065	0.034	18.020	-0.008	-0.008	0.000	0.000	0.000	0.000
308	D	315	VAL	0	-0.017	0.005	14.971	0.006	0.006	0.000	0.000	0.000	0.000
309	D	316	VAL	0	-0.052	-0.036	16.898	0.004	0.004	0.000	0.000	0.000	0.000
310	D	317	CYS	0	-0.032	0.019	13.870	-0.001	-0.001	0.000	0.000	0.000	0.000
311	D	318	LEU	0	-0.011	-0.026	12.437	-0.015	-0.015	0.000	0.000	0.000	0.000
312	D	319	ALA	0	0.038	0.032	9.483	0.034	0.034	0.000	0.000	0.000	0.000
313	D	320	PHE	0	-0.018	-0.021	9.886	-0.128	-0.128	0.000	0.000	0.000	0.000
314	D	321	ASN	0	0.001	-0.006	9.545	0.085	0.085	0.000	0.000	0.000	0.000
315	D	322	ASP	-1	-0.718	-0.858	10.393	-0.796	-0.796	0.000	0.000	0.000	0.000
316	D	323	SER	0	-0.028	-0.023	12.184	0.107	0.107	0.000	0.000	0.000	0.000
317	D	324	VAL	0	-0.011	0.008	12.456	-0.027	-0.027	0.000	0.000	0.000	0.000

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