FMO DATABASE

FMODB ID: 9M4L2

Calculation Name: 4TRT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TRT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RYE8

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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5057656.814387
FMO2-HF: Nuclear repulsion	4923075.702078
FMO2-HF: Total energy	-134581.112309
FMO2-MP2: Total energy	-134977.026636

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(A:1:VAL)

Summations of interaction energy for fragment #1(A:1: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.
-14.271	-8.398	12.452	-7.997	-10.325	-0.055

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.008

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	A	3	LYS	1	0.818	0.876	2.452	-1.293	2.060	0.477	-1.532	-2.297	0.004
4	A	4	ALA	0	0.006	0.000	4.882	0.248	0.284	-0.001	-0.007	-0.029	0.000
5	A	5	ASN	0	-0.018	0.008	8.666	0.136	0.136	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.026	0.008	11.486	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.001	0.001	14.635	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.862	0.931	18.105	0.218	0.218	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.890	0.929	19.121	0.221	0.221	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.030	0.003	19.874	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.039	0.026	15.091	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.022	-0.004	19.106	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.913	-0.928	22.017	-0.213	-0.213	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.045	0.016	21.758	0.016	0.016	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.006	-0.012	17.604	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.047	0.034	21.788	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.104	-0.059	25.330	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.011	0.003	21.075	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.828	-0.904	23.787	-0.178	-0.178	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.833	0.920	25.217	0.177	0.177	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.019	0.037	27.154	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.023	-0.004	21.973	0.011	0.011	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.016	0.005	26.257	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.014	0.009	26.243	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.923	0.942	27.123	0.076	0.076	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.031	0.012	27.812	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.013	0.005	28.680	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.007	0.005	26.131	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.027	0.000	23.381	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.066	0.030	19.574	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.054	-0.011	22.471	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.009	-0.006	23.574	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.030	-0.010	18.547	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.018	-0.008	16.678	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.855	0.924	16.368	0.296	0.296	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.036	-0.022	12.469	0.015	0.015	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.844	-0.913	13.087	-0.419	-0.419	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.021	-0.017	9.964	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.002	-0.002	12.381	0.065	0.065	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.905	-0.966	12.989	-0.605	-0.605	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.018	0.015	13.965	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.016	-0.003	14.783	0.053	0.053	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.016	-0.009	11.766	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.030	-0.017	15.337	0.097	0.097	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.006	0.005	16.030	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	-0.015	18.618	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.045	0.025	20.406	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.007	-0.010	23.136	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.010	-0.002	26.653	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.038	-0.019	29.232	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.944	-0.951	31.307	-0.081	-0.081	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.014	-0.013	30.359	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.817	-0.880	26.683	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.012	-0.013	25.626	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.010	-0.008	21.887	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	56	CYS	0	0.001	-0.003	21.931	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.048	-0.007	18.024	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.017	-0.024	17.485	0.038	0.038	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.027	-0.011	17.207	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.025	-0.021	13.146	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.921	-0.933	12.564	-0.608	-0.608	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.012	-0.005	8.778	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.077	-0.029	3.219	1.238	1.877	0.014	-0.217	-0.436	0.000
64	A	64	GLN	0	-0.010	-0.024	1.905	-4.939	-7.911	9.385	-3.475	-2.937	-0.029
65	A	65	PRO	0	0.009	0.009	5.497	-0.379	-0.379	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.891	-0.941	5.004	-1.069	-0.918	-0.001	-0.002	-0.147	0.000
67	A	67	ASN	0	0.018	0.006	8.178	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.047	0.020	9.387	0.050	0.050	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.026	0.017	11.800	0.013	0.013	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.044	0.026	12.726	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.014	0.003	15.504	0.010	0.010	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.028	0.024	18.749	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.008	-0.019	20.413	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.017	-0.005	18.483	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.057	0.020	13.893	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.031	0.022	17.972	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.057	-0.030	20.797	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.017	-0.013	16.225	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.003	-0.002	16.258	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.823	0.911	18.832	0.192	0.192	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.054	-0.031	21.863	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.017	0.021	15.928	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.008	-0.001	20.271	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.010	0.001	19.608	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.828	-0.933	20.424	-0.239	-0.239	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.040	-0.004	15.794	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.019	-0.003	12.674	0.039	0.039	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.784	-0.863	6.752	-0.929	-0.929	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.042	-0.025	8.505	0.135	0.135	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.761	-0.869	2.725	-2.385	-1.050	0.771	-0.766	-1.339	-0.007
91	A	91	LEU	0	0.000	0.020	3.670	0.363	0.712	0.000	-0.068	-0.281	0.000
92	A	92	SER	0	0.000	-0.005	2.421	-4.341	-1.454	1.801	-1.936	-2.752	-0.023
93	A	93	GLY	0	0.012	0.007	3.848	0.029	0.124	0.006	0.006	-0.107	0.000
94	A	94	GLN	0	0.006	0.013	6.547	-0.254	-0.254	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.898	-0.955	7.914	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.024	0.016	7.031	-0.198	-0.198	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.014	-0.014	6.891	0.268	0.268	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.008	-0.012	8.775	-0.156	-0.156	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.780	0.866	6.017	0.637	0.637	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.002	-0.027	12.386	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.012	-0.002	15.378	0.038	0.038	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.005	-0.005	15.990	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.070	-0.022	16.833	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.776	-0.889	10.926	-0.285	-0.285	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.025	-0.003	13.036	0.055	0.055	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.845	0.921	8.385	0.177	0.177	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.045	-0.023	11.910	0.057	0.057	0.000	0.000	0.000	0.000
108	A	108	GLN	0	-0.022	-0.007	11.763	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.013	-0.017	9.790	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.050	-0.035	12.844	0.062	0.062	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.912	-0.973	14.412	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.029	-0.025	12.632	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.900	-0.944	15.159	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.035	-0.004	17.691	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.058	-0.030	19.020	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.020	-0.001	20.798	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.013	0.003	21.695	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.012	-0.001	22.417	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.008	-0.009	23.539	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.019	-0.011	23.986	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.018	0.002	27.697	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.035	-0.004	29.013	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.081	-0.037	31.037	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.008	0.014	34.625	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.795	-0.867	36.580	-0.099	-0.099	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.019	-0.011	39.346	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.081	-0.053	38.978	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.029	0.008	39.497	0.007	0.007	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.759	-0.884	39.448	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.016	-0.009	37.185	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.023	0.015	38.264	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.887	-0.945	39.870	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.017	0.004	38.999	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.007	0.001	38.195	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.855	0.918	40.621	0.102	0.102	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.002	0.024	43.806	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	PHE	0	0.043	-0.005	39.365	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.042	-0.041	42.056	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.071	-0.033	44.180	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.014	-0.009	46.964	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.850	0.910	42.033	0.082	0.082	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.017	-0.032	46.129	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.017	-0.006	48.376	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.005	0.021	46.802	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.007	-0.008	48.519	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.050	-0.048	44.423	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.864	-0.934	47.241	-0.052	-0.052	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.036	0.009	50.507	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.042	0.003	51.994	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.014	0.001	53.613	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.057	0.012	48.278	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.062	0.035	48.539	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.019	-0.010	49.153	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.832	0.931	46.213	0.052	0.052	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.007	-0.009	44.920	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.037	-0.015	43.938	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.835	0.927	45.506	0.055	0.055	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.018	0.001	43.140	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.782	-0.882	46.889	-0.057	-0.057	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.048	0.024	44.463	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.796	0.880	49.696	0.064	0.064	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.076	0.040	51.544	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.924	-0.947	50.297	-0.065	-0.065	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.045	-0.018	50.040	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.021	0.009	47.259	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.798	0.879	49.284	0.058	0.058	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.025	-0.004	45.055	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.020	-0.002	48.478	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.024	-0.001	48.486	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.027	-0.044	50.500	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.774	-0.884	52.340	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.034	-0.017	54.523	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.081	-0.036	57.658	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.817	0.911	51.696	0.053	0.053	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.012	0.003	54.989	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.013	0.020	51.435	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.029	0.002	52.198	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.879	0.929	48.424	0.072	0.072	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.816	-0.869	50.047	-0.063	-0.063	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.033	-0.029	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.050	0.020	47.069	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.032	-0.015	45.753	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.025	-0.002	43.814	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.005	-0.010	45.027	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.930	-0.955	46.511	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.005	0.001	45.439	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.912	0.961	42.581	0.084	0.084	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.002	-0.017	46.006	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.026	0.001	41.453	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.024	0.013	44.900	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.007	0.015	39.666	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.059	0.033	39.580	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.053	0.013	40.652	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.961	0.967	35.956	0.086	0.086	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.045	0.023	36.207	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.001	0.006	36.719	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.891	37.941	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.888	-0.956	32.575	-0.136	-0.136	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.001	-0.008	33.558	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.003	35.190	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.876	0.949	32.570	0.114	0.114	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.004	-0.012	29.698	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.030	0.010	31.958	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.812	0.908	31.797	0.156	0.156	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.831	-0.922	34.900	-0.115	-0.115	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.004	0.016	35.286	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.840	-0.874	35.598	-0.133	-0.133	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.018	-0.018	34.729	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.840	0.903	30.898	0.173	0.173	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.014	-0.014	35.074	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.015	-0.011	33.817	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.008	-0.019	36.107	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.037	0.016	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.978	-0.990	37.628	-0.069	-0.069	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.062	0.032	38.617	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.071	-0.033	32.108	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.032	-0.020	36.409	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	THR	0	0.013	-0.004	30.533	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.018	-0.003	32.872	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.026	-0.018	29.182	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.042	0.017	30.143	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.811	-0.884	27.705	-0.241	-0.241	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.821	0.883	23.420	0.262	0.262	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.002	0.016	24.845	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.955	0.987	23.742	0.282	0.282	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.008	-0.005	27.505	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.014	-0.003	28.729	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.011	-0.012	31.581	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.899	0.945	34.757	0.093	0.093	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.045	-0.020	37.702	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.069	-0.038	41.130	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.876	-0.932	44.432	-0.063	-0.063	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.053	-0.030	47.045	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.907	-0.945	50.045	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.042	-0.048	49.981	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	PRO	0	-0.012	0.002	52.696	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.875	-0.954	56.203	-0.045	-0.045	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.030	-0.037	54.406	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.787	-0.894	58.350	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.872	0.941	60.987	0.038	0.038	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.022	0.000	59.898	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.041	-0.002	58.849	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.049	-0.009	62.937	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.905	0.916	63.115	0.041	0.041	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.867	-0.901	68.323	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.022	-0.015	66.984	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.846	0.906	71.008	0.031	0.031	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.034	-0.010	71.520	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	-0.030	-0.009	67.206	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.010	-0.005	67.815	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.009	0.001	64.791	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.023	-0.006	63.712	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	PRO	0	0.109	0.053	61.718	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	ALA	0	-0.005	-0.003	57.296	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	THR	0	0.013	-0.005	55.824	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.044	0.024	57.952	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.024	0.016	60.854	0.001	0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.851	0.923	52.633	0.059	0.059	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.892	-0.957	57.361	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.010	0.000	59.016	0.001	0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.011	-0.013	59.347	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.051	-0.025	55.707	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.830	0.917	58.570	0.041	0.041	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.000	0.004	61.073	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.014	0.005	59.511	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.048	-0.016	58.787	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.057	-0.040	60.979	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.013	0.036	62.240	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.792	-0.904	62.962	-0.030	-0.030	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.821	0.901	59.587	0.034	0.034	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.011	-0.014	59.412	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.055	0.053	61.429	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.046	-0.036	60.493	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.043	-0.028	57.353	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	1.001	1.007	61.160	0.030	0.030	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.021	0.011	62.690	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.919	-0.946	65.396	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.026	0.001	62.853	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.006	-0.006	68.858	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.005	-0.001	70.524	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.012	-0.031	73.111	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.908	-0.923	76.160	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.017	0.015	74.576	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	THR	0	-0.078	-0.044	72.400	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.009	0.002	66.180	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.845	0.906	69.860	0.028	0.028	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.018	-0.002	64.026	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.018	-0.004	68.043	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.008	-0.001	65.645	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.938	-0.988	67.626	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.022	0.016	67.041	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.919	-0.958	66.980	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	293	TYR	0	-0.112	-0.059	63.361	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.003	0.006	68.035	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	ARG	1	0.941	0.983	69.417	0.025	0.025	0.000	0.000	0.000	0.000
296	A	296	ALA	0	-0.020	-0.008	66.779	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.001	-0.019	68.771	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	ASP	-1	-0.825	-0.901	65.400	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.032	-0.015	68.593	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.008	0.007	64.492	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.033	0.015	68.986	0.001	0.001	0.000	0.000	0.000	0.000
302	A	302	VAL	0	-0.051	-0.021	68.085	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.008	0.013	69.555	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.011	-0.018	70.486	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.006	0.004	72.858	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.014	0.006	73.758	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	THR	0	0.011	-0.010	75.739	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.937	-0.947	76.171	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.049	-0.039	76.900	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	ALA	0	0.015	0.016	76.632	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.036	-0.005	72.581	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	SER	0	-0.007	0.011	72.911	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.005	0.001	68.284	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.004	0.004	67.716	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.036	0.011	62.446	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	ASN	0	0.072	0.042	57.361	0.001	0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	0.068	0.018	59.582	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	ARG	1	0.962	0.982	51.970	0.048	0.048	0.000	0.000	0.000	0.000
319	A	319	HIS	0	0.004	0.001	54.595	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.011	0.014	56.342	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.017	-0.014	54.253	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ASP	-1	-0.866	-0.932	51.849	-0.057	-0.057	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.019	-0.001	52.525	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.024	0.002	54.963	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.004	0.022	51.307	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	PRO	0	-0.045	-0.030	49.608	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.066	-0.006	51.266	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	ASP	-1	-0.885	-0.941	51.174	-0.063	-0.063	0.000	0.000	0.000	0.000
329	A	329	GLY	0	-0.018	-0.006	54.700	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.907	-0.952	57.652	-0.044	-0.044	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.023	-0.019	59.806	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.750	-0.872	61.024	-0.042	-0.042	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.048	-0.025	62.342	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.012	-0.003	64.264	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.047	0.005	66.231	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	SER	0	0.022	-0.003	68.328	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.052	0.020	70.511	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	SER	0	0.011	0.004	70.832	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	THR	0	-0.023	-0.015	70.263	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.031	-0.026	68.776	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.004	0.005	63.855	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ALA	0	0.009	0.026	64.129	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.021	0.006	60.648	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	344	PHE	0	-0.028	-0.005	58.944	0.001	0.001	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.889	0.920	57.933	0.044	0.044	0.000	0.000	0.000	0.000
346	A	346	ALA	0	0.080	0.046	56.493	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	VAL	0	0.032	0.010	58.603	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	GLY	0	-0.007	-0.009	60.462	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	GLY	0	-0.061	-0.022	59.000	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.012	0.017	57.303	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	351	GLY	0	-0.020	-0.023	52.896	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.044	0.022	52.021	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	353	TYR	0	-0.055	-0.035	51.828	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	MET	0	-0.009	-0.008	53.989	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.019	0.020	55.325	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	356	VAL	0	-0.002	-0.005	56.909	0.002	0.002	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.021	-0.002	58.550	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	358	VAL	0	0.033	0.013	60.746	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.029	0.020	63.015	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.051	-0.020	62.674	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	ARG	1	0.839	0.919	66.079	0.034	0.034	0.000	0.000	0.000	0.000

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